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 3ihu_1_A DATA FIRST_RESID 15 DATA SEQUENCE SASDTVFFGI XSGLELGTFV PGQRLVETDL VAHFGVGRNS VREALQRLAA DATA SEQUENCE EGIVDLQRHR GAVIRRLSLQ ETLDVLDVAE RXTGLLARAA TRGSGNQPQV DATA SEQUENCE QALRASVQAL VAAEKAQDGE TFSNARRHFY RTLLEXGDNR ELRRLFPTIH DATA SEQUENCE XPIVHAQHRL ASLRQXRLDD YRRIATAVLA GEPDAAEAAG AAHVKNVRGA DATA SEQUENCE ILDRQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.621 174.600 0.034 0.000 1.055 15 S CA 0.000 58.218 58.200 0.029 0.000 1.107 15 S CB 0.000 63.207 63.200 0.011 0.000 0.593 16 A N 1.722 124.555 122.820 0.022 0.000 1.940 16 A HA 0.009 4.327 4.320 -0.004 0.000 0.219 16 A C 2.373 179.958 177.584 0.002 0.000 1.176 16 A CA 2.492 54.542 52.037 0.023 0.000 0.631 16 A CB -1.385 17.629 19.000 0.023 0.000 0.814 16 A HN 1.522 nan 8.150 nan 0.000 0.446 17 S N -0.261 115.431 115.700 -0.013 0.000 2.368 17 S HA -0.191 4.277 4.470 -0.004 0.000 0.225 17 S C 1.627 176.201 174.600 -0.042 0.000 1.030 17 S CA 1.689 59.862 58.200 -0.045 0.000 0.999 17 S CB -0.535 62.624 63.200 -0.068 0.000 0.844 17 S HN 0.560 nan 8.310 nan 0.000 0.459 18 D N 0.844 121.255 120.400 0.018 0.000 2.149 18 D HA -0.088 4.550 4.640 -0.004 0.000 0.198 18 D C 2.306 178.727 176.300 0.202 0.000 0.990 18 D CA 1.818 55.912 54.000 0.157 0.000 0.839 18 D CB -0.859 40.122 40.800 0.302 0.000 0.948 18 D HN 0.723 nan 8.370 nan 0.000 0.460 19 T N -1.712 112.883 114.554 0.069 0.000 2.867 19 T HA -0.081 4.266 4.350 -0.004 0.000 0.268 19 T C 2.091 176.590 174.700 -0.335 0.000 1.057 19 T CA 1.038 63.140 62.100 0.003 0.000 1.136 19 T CB -0.535 68.354 68.868 0.035 0.000 0.874 19 T HN -0.002 nan 8.240 nan 0.000 0.466 20 V N 0.414 120.037 119.914 -0.485 0.000 2.407 20 V HA 0.072 4.190 4.120 -0.004 0.000 0.245 20 V C 2.174 177.969 176.094 -0.499 0.000 1.041 20 V CA 1.442 63.211 62.300 -0.886 0.000 1.040 20 V CB -1.019 30.494 31.823 -0.518 0.000 0.671 20 V HN 0.467 nan 8.190 nan 0.000 0.455 21 F N 0.830 120.524 119.950 -0.426 0.000 2.069 21 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 21 F C 2.032 177.551 175.800 -0.468 0.000 1.113 21 F CA 1.875 59.596 58.000 -0.465 0.000 1.214 21 F CB -0.381 38.272 39.000 -0.577 0.000 0.978 21 F HN 0.132 nan 8.300 nan 0.000 0.474 22 F N 0.367 120.275 119.950 -0.069 0.000 2.293 22 F HA 0.121 4.645 4.527 -0.005 0.000 0.297 22 F C 2.655 178.364 175.800 -0.151 0.000 1.089 22 F CA 1.012 58.932 58.000 -0.132 0.000 1.377 22 F CB -1.445 37.567 39.000 0.021 0.000 1.051 22 F HN 0.038 nan 8.300 nan 0.000 0.511 23 G N 0.517 109.313 108.800 -0.007 0.000 2.442 23 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.219 23 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.219 23 G C 1.062 176.010 174.900 0.080 0.000 1.141 23 G CA 0.419 45.590 45.100 0.119 0.000 0.763 23 G HN 0.195 nan 8.290 nan 0.000 0.554 27 G N 2.534 111.428 108.800 0.158 0.000 2.442 27 G HA2 -0.008 3.949 3.960 -0.004 0.000 0.219 27 G HA3 -0.008 3.949 3.960 -0.004 0.000 0.219 27 G C 1.269 176.306 174.900 0.227 0.000 1.141 27 G CA 1.213 46.500 45.100 0.311 0.000 0.763 27 G HN 0.461 nan 8.290 nan 0.000 0.554 28 L N -0.188 121.114 121.223 0.132 0.000 2.046 28 L HA -0.042 4.296 4.340 -0.004 0.000 0.208 28 L C 2.801 179.690 176.870 0.033 0.000 1.077 28 L CA 1.619 56.513 54.840 0.090 0.000 0.747 28 L CB -0.249 41.825 42.059 0.026 0.000 0.896 28 L HN 0.355 nan 8.230 nan 0.000 0.432 29 E N 0.191 120.344 120.200 -0.078 0.000 2.106 29 E HA -0.198 4.150 4.350 -0.004 0.000 0.192 29 E C 2.236 178.764 176.600 -0.118 0.000 0.984 29 E CA 0.892 57.120 56.400 -0.287 0.000 0.806 29 E CB 0.043 29.498 29.700 -0.408 0.000 0.750 29 E HN 0.459 nan 8.360 nan 0.000 0.458 30 L N -0.917 120.299 121.223 -0.013 0.000 2.395 30 L HA 0.125 4.463 4.340 -0.004 0.000 0.218 30 L C 1.588 178.498 176.870 0.067 0.000 1.130 30 L CA 0.637 55.503 54.840 0.043 0.000 0.826 30 L CB 0.107 42.201 42.059 0.059 0.000 0.941 30 L HN 0.495 nan 8.230 nan 0.000 0.451 31 G N -0.232 108.614 108.800 0.076 0.000 2.159 31 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.227 31 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.227 31 G C 0.874 175.790 174.900 0.025 0.000 0.986 31 G CA 0.582 45.720 45.100 0.063 0.000 0.651 31 G HN 0.339 nan 8.290 nan 0.000 0.523 32 T N -2.318 112.256 114.554 0.032 0.000 3.067 32 T HA 0.540 4.888 4.350 -0.004 0.000 0.257 32 T C 0.667 175.176 174.700 -0.319 0.000 1.105 32 T CA 0.566 62.603 62.100 -0.105 0.000 1.104 32 T CB 0.130 68.956 68.868 -0.071 0.000 0.925 32 T HN 0.335 nan 8.240 nan 0.000 0.498 33 F N 1.482 121.427 119.950 -0.009 0.000 2.577 33 F HA 0.667 5.192 4.527 -0.003 0.000 0.318 33 F C -0.367 175.429 175.800 -0.007 0.000 1.065 33 F CA -1.357 56.633 58.000 -0.017 0.000 0.929 33 F CB 2.329 41.330 39.000 0.001 0.000 1.237 33 F HN 0.018 nan 8.300 nan 0.000 0.468 34 V N -0.242 119.766 119.914 0.158 0.000 2.962 34 V HA 0.711 4.829 4.120 -0.004 0.000 0.313 34 V C -2.973 173.166 176.094 0.075 0.000 1.099 34 V CA -3.207 59.146 62.300 0.088 0.000 0.971 34 V CB 1.814 33.658 31.823 0.037 0.000 1.028 34 V HN 0.448 nan 8.190 nan 0.000 0.430 35 P HA 0.306 nan 4.420 nan 0.000 0.264 35 P C 1.004 178.318 177.300 0.023 0.000 1.183 35 P CA 2.041 65.158 63.100 0.029 0.000 0.763 35 P CB 0.670 32.375 31.700 0.009 0.000 0.807 36 G N 1.452 110.267 108.800 0.024 0.000 2.195 36 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.246 36 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.246 36 G C 0.244 175.162 174.900 0.029 0.000 0.984 36 G CA -0.137 44.975 45.100 0.020 0.000 0.633 36 G HN 0.653 nan 8.290 nan 0.000 0.525 37 Q N 0.777 120.605 119.800 0.046 0.000 2.332 37 Q HA 0.419 4.757 4.340 -0.004 0.000 0.263 37 Q C 0.376 176.412 176.000 0.061 0.000 0.979 37 Q CA -0.485 55.352 55.803 0.056 0.000 0.885 37 Q CB 0.364 29.161 28.738 0.097 0.000 1.218 37 Q HN 0.276 nan 8.270 nan 0.000 0.405 38 R N 4.204 124.733 120.500 0.048 0.000 2.267 38 R HA 0.261 4.599 4.340 -0.004 0.000 0.319 38 R C -0.713 175.628 176.300 0.067 0.000 1.067 38 R CA -0.124 56.005 56.100 0.049 0.000 0.936 38 R CB 0.152 30.472 30.300 0.033 0.000 1.006 38 R HN 0.605 nan 8.270 nan 0.000 0.452 39 L N 3.536 124.806 121.223 0.078 0.000 2.295 39 L HA 0.431 4.769 4.340 -0.004 0.000 0.285 39 L C -0.084 176.835 176.870 0.082 0.000 1.035 39 L CA -0.968 53.933 54.840 0.101 0.000 0.806 39 L CB 1.793 43.917 42.059 0.109 0.000 1.214 39 L HN 0.146 nan 8.230 nan 0.000 0.426 40 V N 2.660 122.624 119.914 0.083 0.000 2.398 40 V HA 0.079 4.197 4.120 -0.004 0.000 0.286 40 V C 1.082 177.227 176.094 0.086 0.000 1.026 40 V CA -0.358 61.985 62.300 0.071 0.000 0.868 40 V CB 1.478 33.332 31.823 0.050 0.000 0.982 40 V HN 0.906 nan 8.190 nan 0.000 0.443 41 E N 3.419 123.667 120.200 0.080 0.000 2.086 41 E HA -0.315 4.033 4.350 -0.004 0.000 0.205 41 E C 1.930 178.584 176.600 0.091 0.000 1.027 41 E CA 2.590 59.041 56.400 0.084 0.000 0.830 41 E CB 0.042 29.784 29.700 0.069 0.000 0.751 41 E HN 0.963 nan 8.360 nan 0.000 0.456 42 T N -1.437 113.162 114.554 0.074 0.000 2.867 42 T HA -0.136 4.212 4.350 -0.004 0.000 0.268 42 T C 1.393 176.141 174.700 0.080 0.000 1.057 42 T CA 1.279 63.421 62.100 0.070 0.000 1.136 42 T CB -0.301 68.597 68.868 0.050 0.000 0.874 42 T HN 0.091 nan 8.240 nan 0.000 0.466 43 D N 1.506 121.954 120.400 0.079 0.000 2.117 43 D HA 0.036 4.674 4.640 -0.004 0.000 0.197 43 D C 2.114 178.498 176.300 0.139 0.000 0.987 43 D CA 0.750 54.798 54.000 0.080 0.000 0.829 43 D CB -0.356 40.476 40.800 0.053 0.000 0.961 43 D HN 0.375 nan 8.370 nan 0.000 0.460 44 L N 0.157 121.493 121.223 0.188 0.000 2.093 44 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 44 L C 2.493 179.557 176.870 0.322 0.000 1.085 44 L CA 0.417 55.450 54.840 0.322 0.000 0.755 44 L CB -0.340 41.910 42.059 0.318 0.000 0.904 44 L HN -0.060 nan 8.230 nan 0.000 0.435 45 V N 0.385 120.420 119.914 0.203 0.000 2.287 45 V HA -0.341 3.777 4.120 -0.004 0.000 0.248 45 V C 2.756 178.937 176.094 0.146 0.000 1.053 45 V CA 2.092 64.489 62.300 0.162 0.000 1.027 45 V CB -0.865 31.021 31.823 0.107 0.000 0.646 45 V HN 0.503 nan 8.190 nan 0.000 0.447 46 A N -1.025 121.866 122.820 0.119 0.000 1.897 46 A HA -0.241 4.077 4.320 -0.004 0.000 0.215 46 A C 2.098 179.723 177.584 0.069 0.000 1.181 46 A CA 2.014 54.099 52.037 0.080 0.000 0.620 46 A CB -0.763 18.274 19.000 0.062 0.000 0.821 46 A HN 0.718 nan 8.150 nan 0.000 0.443 47 H N -1.636 117.413 119.070 -0.036 0.000 2.326 47 H HA -0.035 4.518 4.556 -0.004 0.000 0.301 47 H C 1.206 176.378 175.328 -0.260 0.000 1.081 47 H CA 1.985 57.915 56.048 -0.196 0.000 1.334 47 H CB -0.213 29.355 29.762 -0.325 0.000 1.385 47 H HN 0.438 nan 8.280 nan 0.000 0.504 48 F N -0.541 119.467 119.950 0.098 0.000 2.776 48 F HA 0.241 4.766 4.527 -0.003 0.000 0.300 48 F C 1.895 177.703 175.800 0.013 0.000 1.116 48 F CA 0.681 58.699 58.000 0.030 0.000 1.375 48 F CB 0.103 39.165 39.000 0.104 0.000 1.109 48 F HN 0.364 nan 8.300 nan 0.000 0.585 49 G N 1.410 110.300 108.800 0.150 0.000 2.249 49 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.273 49 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.273 49 G C 0.049 175.017 174.900 0.113 0.000 1.036 49 G CA 0.377 45.538 45.100 0.100 0.000 0.824 49 G HN 0.534 nan 8.290 nan 0.000 0.504 50 V N -3.048 116.952 119.914 0.143 0.000 3.158 50 V HA 1.045 5.163 4.120 -0.004 0.000 0.315 50 V C 0.902 177.049 176.094 0.088 0.000 1.148 50 V CA -0.293 62.069 62.300 0.102 0.000 1.042 50 V CB 1.665 33.547 31.823 0.097 0.000 1.101 50 V HN 1.198 nan 8.190 nan 0.000 0.448 51 G N -0.021 108.816 108.800 0.062 0.000 2.528 51 G HA2 0.428 4.386 3.960 -0.004 0.000 0.289 51 G HA3 0.428 4.386 3.960 -0.004 0.000 0.289 51 G C 0.403 175.334 174.900 0.051 0.000 1.192 51 G CA -0.620 44.511 45.100 0.052 0.000 0.921 51 G HN 0.910 nan 8.290 nan 0.000 0.512 52 R N -0.205 120.322 120.500 0.045 0.000 2.112 52 R HA -0.166 4.172 4.340 -0.004 0.000 0.242 52 R C 2.345 178.663 176.300 0.030 0.000 1.137 52 R CA 1.861 57.986 56.100 0.042 0.000 0.944 52 R CB -0.276 30.045 30.300 0.036 0.000 0.857 52 R HN 0.477 nan 8.270 nan 0.000 0.435 53 N N 0.239 118.952 118.700 0.021 0.000 2.094 53 N HA -0.133 4.605 4.740 -0.004 0.000 0.191 53 N C 1.798 177.312 175.510 0.005 0.000 1.023 53 N CA 1.713 54.770 53.050 0.011 0.000 0.857 53 N CB -0.387 38.104 38.487 0.006 0.000 1.013 53 N HN 0.113 nan 8.380 nan 0.000 0.426 54 S N 0.075 115.781 115.700 0.009 0.000 2.368 54 S HA -0.038 4.430 4.470 -0.004 0.000 0.224 54 S C 2.240 176.837 174.600 -0.005 0.000 1.029 54 S CA 0.647 58.846 58.200 -0.001 0.000 0.988 54 S CB -0.269 62.935 63.200 0.007 0.000 0.838 54 S HN 0.090 nan 8.310 nan 0.000 0.462 55 V N 2.194 122.118 119.914 0.018 0.000 2.255 55 V HA -0.220 3.898 4.120 -0.004 0.000 0.247 55 V C 2.495 178.594 176.094 0.009 0.000 1.051 55 V CA 1.768 64.082 62.300 0.023 0.000 1.018 55 V CB -0.638 31.223 31.823 0.064 0.000 0.641 55 V HN 0.385 nan 8.190 nan 0.000 0.445 56 R N -0.244 120.263 120.500 0.012 0.000 2.083 56 R HA -0.243 4.095 4.340 -0.004 0.000 0.237 56 R C 2.426 178.720 176.300 -0.010 0.000 1.137 56 R CA 2.030 58.133 56.100 0.005 0.000 0.951 56 R CB -0.402 29.902 30.300 0.006 0.000 0.851 56 R HN 0.681 nan 8.270 nan 0.000 0.434 57 E N 0.537 120.724 120.200 -0.021 0.000 2.077 57 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 57 E C 1.952 178.520 176.600 -0.054 0.000 0.989 57 E CA 1.176 57.551 56.400 -0.041 0.000 0.800 57 E CB -0.041 29.630 29.700 -0.049 0.000 0.746 57 E HN 0.369 nan 8.360 nan 0.000 0.452 58 A N 1.150 123.944 122.820 -0.045 0.000 1.902 58 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 58 A C 2.230 179.827 177.584 0.021 0.000 1.181 58 A CA 1.169 53.192 52.037 -0.023 0.000 0.623 58 A CB -0.672 18.298 19.000 -0.050 0.000 0.818 58 A HN 0.325 nan 8.150 nan 0.000 0.443 59 L N -1.072 120.149 121.223 -0.003 0.000 2.046 59 L HA -0.253 4.085 4.340 -0.004 0.000 0.208 59 L C 3.425 180.300 176.870 0.009 0.000 1.077 59 L CA 1.637 56.478 54.840 0.001 0.000 0.747 59 L CB -0.957 41.103 42.059 0.002 0.000 0.896 59 L HN 0.633 nan 8.230 nan 0.000 0.432 60 Q N 0.578 120.377 119.800 -0.003 0.000 2.061 60 Q HA -0.280 4.058 4.340 -0.004 0.000 0.204 60 Q C 2.243 178.241 176.000 -0.003 0.000 0.984 60 Q CA 2.170 57.967 55.803 -0.009 0.000 0.846 60 Q CB -0.826 27.897 28.738 -0.025 0.000 0.902 60 Q HN 0.503 nan 8.270 nan 0.000 0.421 61 R N -0.347 120.146 120.500 -0.012 0.000 2.092 61 R HA 0.102 4.440 4.340 -0.004 0.000 0.231 61 R C 2.543 178.956 176.300 0.189 0.000 1.119 61 R CA 1.332 57.421 56.100 -0.018 0.000 0.970 61 R CB -0.354 29.777 30.300 -0.282 0.000 0.864 61 R HN 0.510 nan 8.270 nan 0.000 0.440 62 L N -0.048 121.302 121.223 0.213 0.000 2.093 62 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 62 L C 2.621 179.516 176.870 0.041 0.000 1.085 62 L CA 1.149 56.052 54.840 0.105 0.000 0.755 62 L CB -0.514 41.530 42.059 -0.024 0.000 0.904 62 L HN 0.260 nan 8.230 nan 0.000 0.435 63 A N 0.074 122.912 122.820 0.030 0.000 1.902 63 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 63 A C 2.545 180.143 177.584 0.024 0.000 1.181 63 A CA 1.743 53.790 52.037 0.017 0.000 0.623 63 A CB -0.772 18.233 19.000 0.009 0.000 0.818 63 A HN 0.402 nan 8.150 nan 0.000 0.443 64 A N -0.404 122.435 122.820 0.032 0.000 1.948 64 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 64 A C 1.790 179.401 177.584 0.044 0.000 1.177 64 A CA 1.733 53.788 52.037 0.029 0.000 0.636 64 A CB -0.380 18.629 19.000 0.015 0.000 0.815 64 A HN 0.497 nan 8.150 nan 0.000 0.449 65 E N -1.427 118.816 120.200 0.072 0.000 2.489 65 E HA 0.189 4.536 4.350 -0.004 0.000 0.193 65 E C 1.160 177.778 176.600 0.030 0.000 1.057 65 E CA 0.638 57.079 56.400 0.069 0.000 0.866 65 E CB -0.125 29.640 29.700 0.109 0.000 0.916 65 E HN 0.831 nan 8.360 nan 0.000 0.500 66 G N 1.520 110.332 108.800 0.021 0.000 2.136 66 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.242 66 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.242 66 G C 0.887 175.786 174.900 -0.002 0.000 0.989 66 G CA 0.316 45.422 45.100 0.010 0.000 0.682 66 G HN 0.250 nan 8.290 nan 0.000 0.522 67 I N -0.055 120.503 120.570 -0.020 0.000 2.494 67 I HA 0.191 4.359 4.170 -0.004 0.000 0.250 67 I C 1.654 177.750 176.117 -0.034 0.000 1.112 67 I CA 1.639 62.912 61.300 -0.045 0.000 1.438 67 I CB -0.707 37.229 38.000 -0.107 0.000 1.111 67 I HN 0.511 nan 8.210 nan 0.000 0.431 68 V N -1.587 118.312 119.914 -0.026 0.000 3.001 68 V HA 0.615 4.733 4.120 -0.004 0.000 0.314 68 V C -1.156 174.938 176.094 -0.001 0.000 1.099 68 V CA -0.896 61.396 62.300 -0.014 0.000 0.989 68 V CB 2.640 34.451 31.823 -0.020 0.000 1.040 68 V HN -0.028 nan 8.190 nan 0.000 0.434 69 D N 3.067 123.470 120.400 0.005 0.000 2.303 69 D HA 0.505 5.142 4.640 -0.004 0.000 0.236 69 D C 0.048 176.354 176.300 0.010 0.000 1.068 69 D CA -0.089 53.916 54.000 0.008 0.000 0.830 69 D CB 1.840 42.646 40.800 0.010 0.000 1.109 69 D HN 0.624 nan 8.370 nan 0.000 0.496 70 L N 2.212 123.440 121.223 0.007 0.000 2.485 70 L HA 0.025 4.363 4.340 -0.004 0.000 0.275 70 L C 0.969 177.845 176.870 0.010 0.000 1.207 70 L CA 0.130 54.975 54.840 0.008 0.000 0.855 70 L CB 0.211 42.271 42.059 0.002 0.000 1.114 70 L HN 0.189 nan 8.230 nan 0.000 0.485 71 Q N 1.525 121.335 119.800 0.016 0.000 2.814 71 Q HA 0.564 4.902 4.340 -0.004 0.000 0.283 71 Q C 0.040 176.041 176.000 0.002 0.000 1.071 71 Q CA -0.757 55.059 55.803 0.022 0.000 0.849 71 Q CB 0.988 29.755 28.738 0.049 0.000 1.437 71 Q HN 0.646 nan 8.270 nan 0.000 0.492 72 R N -0.190 120.305 120.500 -0.008 0.000 2.637 72 R HA 0.204 4.542 4.340 -0.004 0.000 0.269 72 R C 0.261 176.525 176.300 -0.061 0.000 1.089 72 R CA 0.364 56.371 56.100 -0.156 0.000 1.177 72 R CB -0.977 29.127 30.300 -0.327 0.000 1.091 72 R HN 0.865 nan 8.270 nan 0.000 0.540 73 H N 0.639 119.716 119.070 0.011 0.000 2.862 73 H HA -0.155 4.399 4.556 -0.003 0.000 0.290 73 H C -0.089 175.248 175.328 0.016 0.000 1.211 73 H CA 0.807 56.863 56.048 0.013 0.000 1.140 73 H CB -1.099 28.671 29.762 0.013 0.000 1.341 73 H HN 0.872 nan 8.280 nan 0.000 0.392 74 R N -3.177 117.359 120.500 0.059 0.000 3.872 74 R HA -0.118 4.220 4.340 -0.004 0.000 0.341 74 R C 0.834 177.170 176.300 0.059 0.000 1.172 74 R CA 1.115 57.245 56.100 0.049 0.000 0.901 74 R CB -2.112 28.221 30.300 0.055 0.000 1.422 74 R HN 0.629 nan 8.270 nan 0.000 0.523 75 G N -0.848 107.992 108.800 0.067 0.000 2.705 75 G HA2 0.873 4.830 3.960 -0.004 0.000 0.299 75 G HA3 0.873 4.830 3.960 -0.004 0.000 0.299 75 G C -0.842 174.086 174.900 0.048 0.000 1.315 75 G CA 0.116 45.256 45.100 0.066 0.000 1.045 75 G HN 0.479 nan 8.290 nan 0.000 0.517 76 A N -1.968 120.880 122.820 0.047 0.000 2.601 76 A HA 0.686 5.004 4.320 -0.004 0.000 0.291 76 A C -1.706 175.900 177.584 0.037 0.000 1.075 76 A CA -0.398 51.660 52.037 0.034 0.000 0.671 76 A CB 1.523 20.537 19.000 0.023 0.000 1.277 76 A HN 1.311 nan 8.150 nan 0.000 0.417 77 V N 1.726 121.657 119.914 0.028 0.000 2.588 77 V HA 0.387 4.505 4.120 -0.004 0.000 0.304 77 V C -0.196 175.911 176.094 0.022 0.000 1.042 77 V CA -0.374 61.944 62.300 0.030 0.000 0.877 77 V CB 1.699 33.538 31.823 0.027 0.000 0.996 77 V HN 0.752 nan 8.190 nan 0.000 0.425 78 I N 4.423 125.010 120.570 0.029 0.000 2.618 78 I HA 0.206 4.374 4.170 -0.004 0.000 0.284 78 I C 1.000 177.127 176.117 0.016 0.000 1.146 78 I CA -0.043 61.267 61.300 0.018 0.000 1.425 78 I CB 0.270 38.292 38.000 0.036 0.000 1.383 78 I HN 0.535 nan 8.210 nan 0.000 0.562 79 R N 5.977 126.482 120.500 0.009 0.000 2.694 79 R HA 0.340 4.678 4.340 -0.004 0.000 0.268 79 R C -0.289 176.020 176.300 0.015 0.000 1.061 79 R CA -0.315 55.792 56.100 0.012 0.000 1.133 79 R CB 0.595 30.901 30.300 0.011 0.000 1.020 79 R HN 0.561 nan 8.270 nan 0.000 0.475 80 R N 1.963 122.471 120.500 0.014 0.000 2.637 80 R HA 0.420 4.758 4.340 -0.004 0.000 0.291 80 R C -0.577 175.737 176.300 0.023 0.000 0.963 80 R CA -0.770 55.337 56.100 0.012 0.000 0.901 80 R CB 1.375 31.676 30.300 0.001 0.000 1.160 80 R HN 0.340 nan 8.270 nan 0.000 0.457 81 L N 1.706 122.953 121.223 0.039 0.000 2.322 81 L HA 0.358 4.696 4.340 -0.004 0.000 0.279 81 L C 0.849 177.759 176.870 0.067 0.000 1.036 81 L CA -0.692 54.182 54.840 0.057 0.000 0.807 81 L CB 1.718 43.827 42.059 0.083 0.000 1.226 81 L HN 0.745 nan 8.230 nan 0.000 0.433 82 S N 1.408 117.140 115.700 0.053 0.000 2.596 82 S HA 0.065 4.533 4.470 -0.004 0.000 0.260 82 S C 0.866 175.510 174.600 0.074 0.000 1.336 82 S CA -0.558 57.674 58.200 0.054 0.000 0.993 82 S CB 0.852 64.073 63.200 0.034 0.000 0.923 82 S HN 0.569 nan 8.310 nan 0.000 0.567 83 L N 0.709 121.971 121.223 0.066 0.000 2.017 83 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 83 L C 2.711 179.592 176.870 0.018 0.000 1.073 83 L CA 2.220 57.092 54.840 0.052 0.000 0.745 83 L CB -1.470 40.611 42.059 0.038 0.000 0.894 83 L HN 0.953 nan 8.230 nan 0.000 0.432 84 Q N -0.030 119.780 119.800 0.017 0.000 2.124 84 Q HA -0.214 4.124 4.340 -0.004 0.000 0.202 84 Q C 2.086 178.091 176.000 0.009 0.000 0.977 84 Q CA 2.029 57.836 55.803 0.007 0.000 0.850 84 Q CB -0.163 28.580 28.738 0.009 0.000 0.901 84 Q HN 0.662 nan 8.270 nan 0.000 0.429 85 E N -1.188 119.024 120.200 0.020 0.000 2.106 85 E HA -0.122 4.226 4.350 -0.004 0.000 0.192 85 E C 1.866 178.478 176.600 0.020 0.000 0.984 85 E CA 1.477 57.890 56.400 0.022 0.000 0.806 85 E CB 0.016 29.733 29.700 0.029 0.000 0.750 85 E HN 0.374 nan 8.360 nan 0.000 0.458 86 T N 1.517 116.086 114.554 0.024 0.000 2.708 86 T HA -0.124 4.224 4.350 -0.004 0.000 0.266 86 T C 1.936 176.615 174.700 -0.035 0.000 1.037 86 T CA 0.841 62.941 62.100 -0.000 0.000 1.146 86 T CB -0.206 68.646 68.868 -0.027 0.000 0.865 86 T HN 0.086 nan 8.240 nan 0.000 0.435 87 L N 0.843 122.042 121.223 -0.040 0.000 2.083 87 L HA -0.133 4.204 4.340 -0.004 0.000 0.209 87 L C 2.436 179.293 176.870 -0.022 0.000 1.083 87 L CA 1.137 55.952 54.840 -0.041 0.000 0.752 87 L CB -0.574 41.464 42.059 -0.034 0.000 0.899 87 L HN 0.169 nan 8.230 nan 0.000 0.433 88 D N -0.459 119.935 120.400 -0.009 0.000 2.117 88 D HA -0.130 4.507 4.640 -0.004 0.000 0.198 88 D C 2.358 178.658 176.300 0.001 0.000 0.982 88 D CA 0.973 54.972 54.000 -0.002 0.000 0.828 88 D CB -0.181 40.621 40.800 0.004 0.000 0.967 88 D HN 0.055 nan 8.370 nan 0.000 0.464 89 V N 1.020 120.936 119.914 0.003 0.000 2.287 89 V HA -0.220 3.897 4.120 -0.004 0.000 0.248 89 V C 2.586 178.682 176.094 0.003 0.000 1.053 89 V CA 1.203 63.507 62.300 0.008 0.000 1.027 89 V CB -0.470 31.362 31.823 0.016 0.000 0.646 89 V HN 0.208 nan 8.190 nan 0.000 0.447 90 L N -0.373 120.844 121.223 -0.011 0.000 2.131 90 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 90 L C 2.315 179.178 176.870 -0.010 0.000 1.092 90 L CA 1.305 56.134 54.840 -0.019 0.000 0.759 90 L CB -0.695 41.337 42.059 -0.045 0.000 0.903 90 L HN 0.333 nan 8.230 nan 0.000 0.435 91 D N -0.276 120.119 120.400 -0.008 0.000 2.097 91 D HA -0.148 4.490 4.640 -0.004 0.000 0.195 91 D C 2.308 178.612 176.300 0.006 0.000 0.989 91 D CA 1.178 55.177 54.000 -0.002 0.000 0.827 91 D CB -0.045 40.754 40.800 -0.002 0.000 0.966 91 D HN 0.078 nan 8.370 nan 0.000 0.456 92 V N 1.145 121.064 119.914 0.010 0.000 2.323 92 V HA -0.174 3.944 4.120 -0.004 0.000 0.244 92 V C 2.504 178.611 176.094 0.023 0.000 1.041 92 V CA 1.644 63.954 62.300 0.016 0.000 1.025 92 V CB -0.765 31.068 31.823 0.017 0.000 0.656 92 V HN 0.168 nan 8.190 nan 0.000 0.451 93 A N -0.314 122.520 122.820 0.023 0.000 1.940 93 A HA -0.303 4.015 4.320 -0.004 0.000 0.219 93 A C 2.261 179.874 177.584 0.048 0.000 1.176 93 A CA 2.149 54.209 52.037 0.038 0.000 0.631 93 A CB -0.551 18.473 19.000 0.039 0.000 0.814 93 A HN 0.646 nan 8.150 nan 0.000 0.446 94 E N -0.056 120.163 120.200 0.030 0.000 2.058 94 E HA -0.187 4.161 4.350 -0.004 0.000 0.194 94 E C 1.117 177.740 176.600 0.038 0.000 0.997 94 E CA 0.715 57.134 56.400 0.032 0.000 0.801 94 E CB -0.019 29.689 29.700 0.013 0.000 0.746 94 E HN 0.633 nan 8.360 nan 0.000 0.450 98 G N 2.072 110.902 108.800 0.050 0.000 2.491 98 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.218 98 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.218 98 G C 1.451 176.359 174.900 0.014 0.000 1.180 98 G CA 1.511 46.630 45.100 0.033 0.000 0.774 98 G HN 0.389 nan 8.290 nan 0.000 0.562 99 L N 0.153 121.385 121.223 0.015 0.000 2.083 99 L HA 0.100 4.438 4.340 -0.004 0.000 0.209 99 L C 2.552 179.418 176.870 -0.006 0.000 1.083 99 L CA 1.438 56.282 54.840 0.007 0.000 0.752 99 L CB -0.660 41.408 42.059 0.014 0.000 0.899 99 L HN 0.222 nan 8.230 nan 0.000 0.433 100 L N -0.181 121.039 121.223 -0.006 0.000 1.989 100 L HA -0.172 4.166 4.340 -0.004 0.000 0.211 100 L C 2.511 179.330 176.870 -0.084 0.000 1.071 100 L CA 2.253 57.072 54.840 -0.035 0.000 0.749 100 L CB -1.048 40.990 42.059 -0.034 0.000 0.890 100 L HN 0.273 nan 8.230 nan 0.000 0.431 101 A N -0.509 122.260 122.820 -0.085 0.000 1.877 101 A HA -0.255 4.063 4.320 -0.004 0.000 0.216 101 A C 2.533 180.084 177.584 -0.056 0.000 1.186 101 A CA 1.838 53.822 52.037 -0.088 0.000 0.620 101 A CB -0.739 18.232 19.000 -0.048 0.000 0.822 101 A HN 0.523 nan 8.150 nan 0.000 0.443 102 R N -0.338 120.143 120.500 -0.032 0.000 2.096 102 R HA -0.179 4.159 4.340 -0.004 0.000 0.240 102 R C 2.261 178.543 176.300 -0.031 0.000 1.139 102 R CA 1.763 57.849 56.100 -0.023 0.000 0.952 102 R CB -0.444 29.850 30.300 -0.011 0.000 0.854 102 R HN 0.445 nan 8.270 nan 0.000 0.436 103 A N 0.479 123.277 122.820 -0.036 0.000 1.969 103 A HA -0.009 4.309 4.320 -0.004 0.000 0.218 103 A C 2.296 179.847 177.584 -0.054 0.000 1.169 103 A CA 1.386 53.400 52.037 -0.039 0.000 0.635 103 A CB -0.585 18.393 19.000 -0.037 0.000 0.810 103 A HN 0.549 nan 8.150 nan 0.000 0.445 104 A N 0.085 122.861 122.820 -0.074 0.000 2.070 104 A HA -0.086 4.231 4.320 -0.004 0.000 0.220 104 A C 2.281 179.824 177.584 -0.069 0.000 1.159 104 A CA 2.205 54.187 52.037 -0.092 0.000 0.656 104 A CB -1.384 17.532 19.000 -0.140 0.000 0.800 104 A HN 0.798 nan 8.150 nan 0.000 0.453 105 T N -2.024 112.499 114.554 -0.051 0.000 2.897 105 T HA -0.176 4.172 4.350 -0.004 0.000 0.271 105 T C 1.750 176.431 174.700 -0.033 0.000 1.084 105 T CA 1.294 63.372 62.100 -0.036 0.000 1.123 105 T CB -0.465 68.388 68.868 -0.025 0.000 0.865 105 T HN 0.592 nan 8.240 nan 0.000 0.496 106 R N 0.915 121.394 120.500 -0.036 0.000 2.193 106 R HA 0.056 4.394 4.340 -0.004 0.000 0.229 106 R C 2.470 178.750 176.300 -0.034 0.000 1.110 106 R CA 1.110 57.191 56.100 -0.032 0.000 0.988 106 R CB -0.422 29.858 30.300 -0.033 0.000 0.871 106 R HN 0.558 nan 8.270 nan 0.000 0.458 107 G N -0.126 108.649 108.800 -0.042 0.000 3.284 107 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.236 107 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.236 107 G C 1.069 175.948 174.900 -0.035 0.000 1.158 107 G CA 0.044 45.120 45.100 -0.041 0.000 0.774 107 G HN 0.311 nan 8.290 nan 0.000 0.545 108 S N -0.462 115.220 115.700 -0.029 0.000 2.447 108 S HA 0.029 4.497 4.470 -0.004 0.000 0.233 108 S C 2.078 176.669 174.600 -0.015 0.000 1.006 108 S CA 1.058 59.245 58.200 -0.021 0.000 0.957 108 S CB -0.030 63.160 63.200 -0.017 0.000 0.773 108 S HN 0.274 nan 8.310 nan 0.000 0.507 109 G N 1.114 109.904 108.800 -0.015 0.000 3.088 109 G HA2 0.113 4.070 3.960 -0.004 0.000 0.217 109 G HA3 0.113 4.070 3.960 -0.004 0.000 0.217 109 G C 0.274 175.166 174.900 -0.013 0.000 1.159 109 G CA -0.516 44.577 45.100 -0.012 0.000 0.760 109 G HN 0.468 nan 8.290 nan 0.000 0.550 110 N N 1.098 119.788 118.700 -0.017 0.000 2.439 110 N HA 0.115 4.853 4.740 -0.004 0.000 0.243 110 N C 1.134 176.636 175.510 -0.014 0.000 1.088 110 N CA -0.098 52.942 53.050 -0.017 0.000 0.940 110 N CB 0.879 39.352 38.487 -0.024 0.000 1.180 110 N HN 0.238 nan 8.380 nan 0.000 0.505 111 Q N 2.875 122.670 119.800 -0.009 0.000 2.061 111 Q HA -0.122 4.216 4.340 -0.004 0.000 0.204 111 Q C -0.830 175.168 176.000 -0.003 0.000 0.984 111 Q CA 1.769 57.569 55.803 -0.005 0.000 0.846 111 Q CB -0.406 28.331 28.738 -0.002 0.000 0.902 111 Q HN 0.577 nan 8.270 nan 0.000 0.421 112 P HA -0.163 nan 4.420 nan 0.000 0.216 112 P C 0.747 178.045 177.300 -0.003 0.000 1.150 112 P CA 1.352 64.452 63.100 -0.001 0.000 0.837 112 P CB 0.007 31.706 31.700 -0.003 0.000 0.786 113 Q N -0.846 118.945 119.800 -0.015 0.000 2.083 113 Q HA -0.066 4.272 4.340 -0.004 0.000 0.198 113 Q C 2.135 178.118 176.000 -0.027 0.000 0.969 113 Q CA 1.027 56.812 55.803 -0.030 0.000 0.838 113 Q CB -0.676 28.034 28.738 -0.045 0.000 0.900 113 Q HN 0.065 nan 8.270 nan 0.000 0.436 114 V N 1.393 121.296 119.914 -0.017 0.000 2.332 114 V HA -0.328 3.790 4.120 -0.004 0.000 0.248 114 V C 2.178 178.277 176.094 0.007 0.000 1.055 114 V CA 1.972 64.268 62.300 -0.007 0.000 1.038 114 V CB -0.572 31.249 31.823 -0.003 0.000 0.651 114 V HN 0.406 nan 8.190 nan 0.000 0.450 115 Q N -0.470 119.336 119.800 0.011 0.000 2.084 115 Q HA -0.186 4.151 4.340 -0.004 0.000 0.202 115 Q C 2.455 178.477 176.000 0.037 0.000 0.978 115 Q CA 1.752 57.569 55.803 0.023 0.000 0.844 115 Q CB -0.419 28.332 28.738 0.021 0.000 0.898 115 Q HN 0.687 nan 8.270 nan 0.000 0.426 116 A N 0.817 123.657 122.820 0.033 0.000 1.908 116 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 116 A C 2.044 179.641 177.584 0.021 0.000 1.181 116 A CA 1.249 53.317 52.037 0.052 0.000 0.627 116 A CB -0.608 18.404 19.000 0.021 0.000 0.818 116 A HN 0.333 nan 8.150 nan 0.000 0.445 117 L N -0.378 120.844 121.223 -0.002 0.000 2.027 117 L HA -0.090 4.248 4.340 -0.004 0.000 0.206 117 L C 2.555 179.478 176.870 0.089 0.000 1.074 117 L CA 1.787 56.644 54.840 0.028 0.000 0.745 117 L CB -0.439 41.621 42.059 0.002 0.000 0.898 117 L HN 0.322 nan 8.230 nan 0.000 0.433 118 R N -0.653 119.884 120.500 0.061 0.000 2.081 118 R HA -0.138 4.200 4.340 -0.004 0.000 0.235 118 R C 2.225 178.560 176.300 0.057 0.000 1.131 118 R CA 1.288 57.422 56.100 0.056 0.000 0.960 118 R CB -0.686 29.638 30.300 0.040 0.000 0.856 118 R HN 0.512 nan 8.270 nan 0.000 0.436 119 A N 1.175 124.036 122.820 0.068 0.000 1.902 119 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 119 A C 2.270 179.914 177.584 0.100 0.000 1.181 119 A CA 1.912 53.996 52.037 0.079 0.000 0.623 119 A CB -0.601 18.457 19.000 0.095 0.000 0.818 119 A HN 0.453 nan 8.150 nan 0.000 0.443 120 S N -0.290 115.493 115.700 0.139 0.000 2.382 120 S HA -0.130 4.338 4.470 -0.004 0.000 0.228 120 S C 1.757 176.374 174.600 0.029 0.000 1.027 120 S CA 1.494 59.792 58.200 0.164 0.000 0.991 120 S CB -0.954 62.345 63.200 0.165 0.000 0.823 120 S HN 0.252 nan 8.310 nan 0.000 0.469 121 V N 1.933 121.850 119.914 0.004 0.000 2.295 121 V HA -0.136 3.981 4.120 -0.004 0.000 0.246 121 V C 3.035 179.110 176.094 -0.033 0.000 1.049 121 V CA 1.853 64.100 62.300 -0.088 0.000 1.024 121 V CB -0.838 30.953 31.823 -0.053 0.000 0.648 121 V HN 0.450 nan 8.190 nan 0.000 0.447 122 Q N -0.087 119.719 119.800 0.009 0.000 2.170 122 Q HA -0.086 4.252 4.340 -0.004 0.000 0.203 122 Q C 2.398 178.413 176.000 0.026 0.000 0.976 122 Q CA 1.768 57.584 55.803 0.021 0.000 0.858 122 Q CB -0.754 28.000 28.738 0.027 0.000 0.907 122 Q HN 0.657 nan 8.270 nan 0.000 0.433 123 A N 0.611 123.445 122.820 0.024 0.000 1.933 123 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 123 A C 2.249 179.844 177.584 0.018 0.000 1.175 123 A CA 0.946 52.998 52.037 0.024 0.000 0.628 123 A CB -0.637 18.378 19.000 0.025 0.000 0.814 123 A HN 0.315 nan 8.150 nan 0.000 0.444 124 L N -0.667 120.532 121.223 -0.041 0.000 2.017 124 L HA -0.180 4.158 4.340 -0.004 0.000 0.208 124 L C 2.550 179.534 176.870 0.190 0.000 1.073 124 L CA 1.226 56.040 54.840 -0.042 0.000 0.745 124 L CB -0.594 41.352 42.059 -0.188 0.000 0.894 124 L HN 0.244 nan 8.230 nan 0.000 0.432 125 V N -0.013 119.968 119.914 0.111 0.000 2.295 125 V HA -0.321 3.797 4.120 -0.004 0.000 0.246 125 V C 2.734 178.893 176.094 0.110 0.000 1.049 125 V CA 1.905 64.273 62.300 0.112 0.000 1.024 125 V CB -0.944 30.915 31.823 0.061 0.000 0.648 125 V HN 0.500 nan 8.190 nan 0.000 0.447 126 A N -0.110 122.764 122.820 0.090 0.000 1.902 126 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 126 A C 2.413 180.061 177.584 0.106 0.000 1.181 126 A CA 2.092 54.176 52.037 0.078 0.000 0.623 126 A CB -0.785 18.250 19.000 0.058 0.000 0.818 126 A HN 0.575 nan 8.150 nan 0.000 0.443 127 A N -0.665 122.253 122.820 0.164 0.000 1.930 127 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 127 A C 2.079 179.783 177.584 0.200 0.000 1.175 127 A CA 1.761 53.927 52.037 0.215 0.000 0.627 127 A CB -0.435 18.757 19.000 0.321 0.000 0.815 127 A HN 0.517 nan 8.150 nan 0.000 0.443 128 E N 0.484 120.822 120.200 0.230 0.000 2.051 128 E HA -0.233 4.115 4.350 -0.004 0.000 0.192 128 E C 2.029 178.632 176.600 0.005 0.000 0.991 128 E CA 1.667 58.083 56.400 0.027 0.000 0.799 128 E CB -0.268 29.456 29.700 0.041 0.000 0.748 128 E HN 0.655 nan 8.360 nan 0.000 0.449 129 K N 0.092 120.516 120.400 0.040 0.000 2.032 129 K HA -0.112 4.206 4.320 -0.004 0.000 0.209 129 K C 1.888 178.499 176.600 0.018 0.000 1.048 129 K CA 1.498 57.798 56.287 0.023 0.000 0.927 129 K CB -0.253 32.266 32.500 0.031 0.000 0.712 129 K HN 0.094 nan 8.250 nan 0.000 0.441 130 A N 0.604 123.444 122.820 0.034 0.000 2.239 130 A HA -0.076 4.242 4.320 -0.004 0.000 0.209 130 A C 0.339 177.936 177.584 0.020 0.000 1.171 130 A CA 0.858 52.913 52.037 0.029 0.000 0.768 130 A CB -0.340 18.684 19.000 0.041 0.000 0.790 130 A HN 0.590 nan 8.150 nan 0.000 0.478 131 Q N -0.752 119.052 119.800 0.006 0.000 2.461 131 Q HA -0.211 4.127 4.340 -0.004 0.000 0.273 131 Q C -0.538 175.466 176.000 0.007 0.000 1.163 131 Q CA 0.833 56.626 55.803 -0.016 0.000 0.929 131 Q CB -1.219 27.507 28.738 -0.020 0.000 1.334 131 Q HN 0.700 nan 8.270 nan 0.000 0.499 132 D N -0.862 119.563 120.400 0.042 0.000 2.456 132 D HA 0.259 4.897 4.640 -0.004 0.000 0.219 132 D C 1.244 177.613 176.300 0.115 0.000 1.126 132 D CA 0.540 54.582 54.000 0.069 0.000 0.890 132 D CB 0.463 41.309 40.800 0.077 0.000 1.025 132 D HN 0.257 nan 8.370 nan 0.000 0.511 133 G N 3.229 112.085 108.800 0.094 0.000 2.450 133 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.220 133 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.220 133 G C 1.192 176.195 174.900 0.172 0.000 1.130 133 G CA 0.758 45.942 45.100 0.140 0.000 0.760 133 G HN 0.569 nan 8.290 nan 0.000 0.557 134 E N -0.164 120.108 120.200 0.119 0.000 2.028 134 E HA -0.101 4.247 4.350 -0.004 0.000 0.190 134 E C 2.539 179.199 176.600 0.099 0.000 0.984 134 E CA 1.490 57.947 56.400 0.094 0.000 0.800 134 E CB -0.109 29.630 29.700 0.064 0.000 0.758 134 E HN 0.342 nan 8.360 nan 0.000 0.448 135 T N 0.490 115.107 114.554 0.106 0.000 2.867 135 T HA -0.121 4.227 4.350 -0.004 0.000 0.268 135 T C 1.375 176.147 174.700 0.121 0.000 1.057 135 T CA 0.999 63.154 62.100 0.091 0.000 1.136 135 T CB -0.361 68.557 68.868 0.083 0.000 0.874 135 T HN 0.207 nan 8.240 nan 0.000 0.466 136 F N 2.011 121.991 119.950 0.050 0.000 2.113 136 F HA -0.085 4.440 4.527 -0.003 0.000 0.297 136 F C 2.561 178.404 175.800 0.072 0.000 1.103 136 F CA 1.036 59.078 58.000 0.070 0.000 1.248 136 F CB -0.385 38.669 39.000 0.091 0.000 0.999 136 F HN 0.016 nan 8.300 nan 0.000 0.475 137 S N 0.590 116.408 115.700 0.196 0.000 2.382 137 S HA -0.193 4.275 4.470 -0.004 0.000 0.228 137 S C 1.677 176.254 174.600 -0.038 0.000 1.027 137 S CA 1.404 59.644 58.200 0.066 0.000 0.991 137 S CB -0.440 62.790 63.200 0.049 0.000 0.823 137 S HN 0.455 nan 8.310 nan 0.000 0.469 138 N N 1.861 120.552 118.700 -0.015 0.000 2.171 138 N HA 0.078 4.816 4.740 -0.004 0.000 0.184 138 N C 1.778 177.276 175.510 -0.020 0.000 1.021 138 N CA 1.177 54.215 53.050 -0.021 0.000 0.854 138 N CB -0.623 37.859 38.487 -0.008 0.000 0.994 138 N HN 0.405 nan 8.380 nan 0.000 0.426 139 A N 1.426 124.209 122.820 -0.061 0.000 1.969 139 A HA -0.089 4.229 4.320 -0.004 0.000 0.218 139 A C 2.243 179.770 177.584 -0.095 0.000 1.169 139 A CA 0.885 52.891 52.037 -0.052 0.000 0.635 139 A CB -0.388 18.542 19.000 -0.116 0.000 0.810 139 A HN 0.182 nan 8.150 nan 0.000 0.445 140 R N -0.470 119.875 120.500 -0.258 0.000 2.080 140 R HA -0.205 4.133 4.340 -0.004 0.000 0.236 140 R C 2.346 178.663 176.300 0.029 0.000 1.137 140 R CA 1.910 57.870 56.100 -0.234 0.000 0.943 140 R CB -0.308 29.822 30.300 -0.284 0.000 0.846 140 R HN 0.428 nan 8.270 nan 0.000 0.431 141 R N -0.482 120.008 120.500 -0.016 0.000 2.115 141 R HA -0.243 4.095 4.340 -0.004 0.000 0.239 141 R C 2.443 178.873 176.300 0.217 0.000 1.133 141 R CA 2.386 58.511 56.100 0.043 0.000 0.935 141 R CB -0.751 29.539 30.300 -0.017 0.000 0.853 141 R HN 0.416 nan 8.270 nan 0.000 0.433 142 H N -0.929 118.188 119.070 0.078 0.000 2.352 142 H HA -0.158 4.396 4.556 -0.003 0.000 0.299 142 H C 1.654 177.073 175.328 0.152 0.000 1.097 142 H CA 1.993 58.095 56.048 0.090 0.000 1.311 142 H CB -0.441 29.346 29.762 0.042 0.000 1.377 142 H HN 0.267 nan 8.280 nan 0.000 0.504 143 F N 0.000 119.905 119.950 -0.075 0.000 2.069 143 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 143 F C 1.730 177.498 175.800 -0.054 0.000 1.113 143 F CA 1.581 59.494 58.000 -0.145 0.000 1.214 143 F CB -0.987 37.908 39.000 -0.174 0.000 0.978 143 F HN 0.166 nan 8.300 nan 0.000 0.474 144 Y N 0.192 120.445 120.300 -0.079 0.000 2.145 144 Y HA -0.201 4.347 4.550 -0.004 0.000 0.286 144 Y C 2.722 178.689 175.900 0.112 0.000 1.145 144 Y CA 1.984 60.086 58.100 0.003 0.000 1.148 144 Y CB -0.884 37.735 38.460 0.265 0.000 0.981 144 Y HN 0.010 nan 8.280 nan 0.000 0.507 145 R N 0.277 120.962 120.500 0.309 0.000 2.096 145 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 145 R C 1.883 178.095 176.300 -0.147 0.000 1.127 145 R CA 2.307 58.433 56.100 0.044 0.000 0.968 145 R CB -1.166 29.186 30.300 0.087 0.000 0.861 145 R HN 0.261 nan 8.270 nan 0.000 0.440 146 T N 1.300 115.723 114.554 -0.219 0.000 2.746 146 T HA -0.064 4.284 4.350 -0.004 0.000 0.267 146 T C 1.804 176.351 174.700 -0.253 0.000 1.039 146 T CA 1.520 63.465 62.100 -0.259 0.000 1.142 146 T CB -0.227 68.439 68.868 -0.337 0.000 0.866 146 T HN 0.152 nan 8.240 nan 0.000 0.444 147 L N 0.292 121.312 121.223 -0.339 0.000 2.079 147 L HA -0.089 4.249 4.340 -0.004 0.000 0.210 147 L C 2.465 179.203 176.870 -0.220 0.000 1.081 147 L CA 0.817 55.459 54.840 -0.330 0.000 0.752 147 L CB -0.588 41.179 42.059 -0.486 0.000 0.896 147 L HN 0.211 nan 8.230 nan 0.000 0.433 148 L N -0.447 120.649 121.223 -0.213 0.000 2.027 148 L HA -0.067 4.271 4.340 -0.004 0.000 0.206 148 L C 1.686 178.432 176.870 -0.206 0.000 1.074 148 L CA 1.520 56.214 54.840 -0.244 0.000 0.745 148 L CB -0.385 41.365 42.059 -0.514 0.000 0.898 148 L HN 0.129 nan 8.230 nan 0.000 0.433 152 D N 0.820 121.174 120.400 -0.077 0.000 2.733 152 D HA -0.196 4.442 4.640 -0.004 0.000 0.232 152 D C 0.141 176.409 176.300 -0.053 0.000 1.161 152 D CA 0.937 54.896 54.000 -0.068 0.000 0.653 152 D CB -1.015 39.752 40.800 -0.055 0.000 1.052 152 D HN 0.424 nan 8.370 nan 0.000 0.424 153 N N 0.541 119.211 118.700 -0.051 0.000 2.415 153 N HA 0.081 4.818 4.740 -0.004 0.000 0.246 153 N C 1.293 176.785 175.510 -0.029 0.000 1.078 153 N CA -0.091 52.940 53.050 -0.032 0.000 0.942 153 N CB 0.464 38.937 38.487 -0.022 0.000 1.140 153 N HN 0.336 nan 8.380 nan 0.000 0.501 154 R N 2.976 123.462 120.500 -0.023 0.000 2.117 154 R HA -0.137 4.201 4.340 -0.004 0.000 0.243 154 R C 0.658 176.958 176.300 -0.000 0.000 1.143 154 R CA 1.421 57.511 56.100 -0.017 0.000 0.968 154 R CB 0.255 30.547 30.300 -0.014 0.000 0.863 154 R HN 0.499 nan 8.270 nan 0.000 0.444 155 E N 0.696 120.899 120.200 0.005 0.000 2.106 155 E HA -0.158 4.190 4.350 -0.004 0.000 0.192 155 E C 2.072 178.695 176.600 0.038 0.000 0.984 155 E CA 0.911 57.323 56.400 0.019 0.000 0.806 155 E CB -0.182 29.527 29.700 0.016 0.000 0.750 155 E HN 0.446 nan 8.360 nan 0.000 0.458 156 L N 0.306 121.550 121.223 0.035 0.000 2.093 156 L HA -0.100 4.237 4.340 -0.004 0.000 0.208 156 L C 2.566 179.495 176.870 0.099 0.000 1.085 156 L CA 0.904 55.786 54.840 0.070 0.000 0.755 156 L CB -0.299 41.791 42.059 0.051 0.000 0.904 156 L HN 0.050 nan 8.230 nan 0.000 0.435 157 R N 0.285 120.801 120.500 0.027 0.000 2.091 157 R HA -0.205 4.133 4.340 -0.004 0.000 0.238 157 R C 2.391 178.755 176.300 0.107 0.000 1.136 157 R CA 1.784 57.888 56.100 0.007 0.000 0.959 157 R CB -0.413 29.862 30.300 -0.041 0.000 0.856 157 R HN 0.448 nan 8.270 nan 0.000 0.437 158 R N 0.554 121.107 120.500 0.087 0.000 2.153 158 R HA -0.048 4.290 4.340 -0.004 0.000 0.218 158 R C 1.213 177.590 176.300 0.129 0.000 1.072 158 R CA 1.088 57.245 56.100 0.096 0.000 0.990 158 R CB -0.067 30.264 30.300 0.052 0.000 0.889 158 R HN 0.081 nan 8.270 nan 0.000 0.452 159 L N 0.471 121.775 121.223 0.136 0.000 2.591 159 L HA 0.122 4.459 4.340 -0.004 0.000 0.228 159 L C 1.580 178.562 176.870 0.187 0.000 1.133 159 L CA 0.474 55.395 54.840 0.135 0.000 0.880 159 L CB -0.606 41.511 42.059 0.098 0.000 1.033 159 L HN 0.094 nan 8.230 nan 0.000 0.450 160 F N 2.300 122.295 119.950 0.075 0.000 2.091 160 F HA -0.169 4.356 4.527 -0.003 0.000 0.299 160 F C -0.432 175.394 175.800 0.044 0.000 1.103 160 F CA 1.457 59.491 58.000 0.057 0.000 1.228 160 F CB -1.454 37.615 39.000 0.115 0.000 0.984 160 F HN 0.172 nan 8.300 nan 0.000 0.477 161 P HA -0.171 nan 4.420 nan 0.000 0.217 161 P C 1.708 179.002 177.300 -0.010 0.000 1.151 161 P CA 2.548 65.725 63.100 0.128 0.000 0.849 161 P CB -0.393 31.447 31.700 0.234 0.000 0.787 162 T N -0.537 114.012 114.554 -0.008 0.000 2.759 162 T HA -0.143 4.205 4.350 -0.004 0.000 0.269 162 T C 1.733 176.388 174.700 -0.076 0.000 1.042 162 T CA 1.039 63.128 62.100 -0.018 0.000 1.140 162 T CB -0.907 67.969 68.868 0.012 0.000 0.864 162 T HN 0.116 nan 8.240 nan 0.000 0.455 163 I N -0.004 120.447 120.570 -0.197 0.000 2.335 163 I HA -0.146 4.022 4.170 -0.004 0.000 0.251 163 I C 1.514 177.493 176.117 -0.231 0.000 1.129 163 I CA 0.891 62.067 61.300 -0.207 0.000 1.402 163 I CB -0.252 37.578 38.000 -0.283 0.000 1.069 163 I HN 0.335 nan 8.210 nan 0.000 0.424 167 I N 1.062 121.669 120.570 0.062 0.000 2.179 167 I HA -0.122 4.046 4.170 -0.004 0.000 0.242 167 I C 2.389 178.579 176.117 0.123 0.000 1.088 167 I CA 1.059 62.403 61.300 0.073 0.000 1.357 167 I CB -1.111 36.920 38.000 0.051 0.000 1.051 167 I HN -0.193 nan 8.210 nan 0.000 0.409 168 V N 0.892 120.896 119.914 0.150 0.000 2.282 168 V HA -0.331 3.786 4.120 -0.004 0.000 0.249 168 V C 2.654 178.877 176.094 0.214 0.000 1.057 168 V CA 2.171 64.600 62.300 0.215 0.000 1.032 168 V CB -1.124 30.779 31.823 0.134 0.000 0.645 168 V HN 0.480 nan 8.190 nan 0.000 0.447 169 H N 0.598 119.729 119.070 0.102 0.000 2.289 169 H HA -0.231 4.323 4.556 -0.004 0.000 0.296 169 H C 2.251 177.628 175.328 0.081 0.000 1.091 169 H CA 2.500 58.607 56.048 0.097 0.000 1.274 169 H CB -0.128 29.685 29.762 0.084 0.000 1.364 169 H HN 0.413 nan 8.280 nan 0.000 0.490 170 A N 0.540 123.521 122.820 0.269 0.000 1.840 170 A HA -0.164 4.154 4.320 -0.004 0.000 0.214 170 A C 2.503 180.118 177.584 0.053 0.000 1.198 170 A CA 1.628 53.768 52.037 0.171 0.000 0.608 170 A CB -0.799 18.276 19.000 0.124 0.000 0.839 170 A HN 0.592 nan 8.150 nan 0.000 0.443 171 Q N -1.393 118.409 119.800 0.002 0.000 2.167 171 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 171 Q C 0.837 176.636 176.000 -0.336 0.000 0.970 171 Q CA 1.203 56.908 55.803 -0.163 0.000 0.855 171 Q CB -0.059 28.559 28.738 -0.200 0.000 0.911 171 Q HN 0.800 nan 8.270 nan 0.000 0.438 172 H N -0.267 118.804 119.070 0.002 0.000 2.505 172 H HA 0.264 4.817 4.556 -0.004 0.000 0.286 172 H C -0.258 175.039 175.328 -0.052 0.000 1.072 172 H CA -0.065 55.969 56.048 -0.022 0.000 1.141 172 H CB 0.399 30.147 29.762 -0.023 0.000 1.550 172 H HN 0.207 nan 8.280 nan 0.000 0.547 173 R N 0.687 121.184 120.500 -0.006 0.000 3.264 173 R HA -0.175 4.163 4.340 -0.004 0.000 0.251 173 R C 0.493 176.732 176.300 -0.102 0.000 0.971 173 R CA -0.169 55.907 56.100 -0.041 0.000 0.658 173 R CB -1.537 28.750 30.300 -0.023 0.000 1.095 173 R HN 0.120 nan 8.270 nan 0.000 0.443 174 L N -0.143 120.933 121.223 -0.244 0.000 2.265 174 L HA -0.115 4.223 4.340 -0.004 0.000 0.215 174 L C 2.660 179.369 176.870 -0.268 0.000 1.117 174 L CA 2.110 56.756 54.840 -0.323 0.000 0.782 174 L CB -0.449 41.303 42.059 -0.511 0.000 0.914 174 L HN 0.551 nan 8.230 nan 0.000 0.441 175 A N -0.524 122.161 122.820 -0.224 0.000 1.948 175 A HA -0.272 4.046 4.320 -0.004 0.000 0.220 175 A C 2.484 180.020 177.584 -0.080 0.000 1.177 175 A CA 2.082 54.086 52.037 -0.056 0.000 0.636 175 A CB -0.835 18.187 19.000 0.037 0.000 0.815 175 A HN 0.548 nan 8.150 nan 0.000 0.449 176 S N -0.930 114.725 115.700 -0.074 0.000 2.561 176 S HA 0.159 4.627 4.470 -0.004 0.000 0.225 176 S C 1.092 175.649 174.600 -0.072 0.000 0.977 176 S CA 0.799 58.961 58.200 -0.064 0.000 0.926 176 S CB -0.357 62.817 63.200 -0.043 0.000 0.769 176 S HN 0.426 nan 8.310 nan 0.000 0.533 177 L N 0.677 121.851 121.223 -0.082 0.000 2.872 177 L HA 0.426 4.764 4.340 -0.004 0.000 0.245 177 L C 2.234 179.051 176.870 -0.089 0.000 1.211 177 L CA -0.284 54.514 54.840 -0.070 0.000 1.013 177 L CB -0.106 41.922 42.059 -0.051 0.000 1.326 177 L HN 0.225 nan 8.230 nan 0.000 0.525 178 R N 0.545 120.953 120.500 -0.153 0.000 2.096 178 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 178 R C 1.035 177.208 176.300 -0.211 0.000 1.127 178 R CA 1.008 56.938 56.100 -0.283 0.000 0.968 178 R CB 0.137 30.131 30.300 -0.510 0.000 0.861 178 R HN 0.435 nan 8.270 nan 0.000 0.440 182 L N 2.476 123.635 121.223 -0.106 0.000 2.017 182 L HA -0.070 4.268 4.340 -0.004 0.000 0.208 182 L C 1.318 178.171 176.870 -0.029 0.000 1.073 182 L CA 2.216 57.102 54.840 0.077 0.000 0.745 182 L CB -0.315 41.850 42.059 0.177 0.000 0.894 182 L HN 0.119 nan 8.230 nan 0.000 0.432 183 D N -0.172 120.200 120.400 -0.046 0.000 2.117 183 D HA -0.181 4.457 4.640 -0.004 0.000 0.197 183 D C 1.794 178.070 176.300 -0.040 0.000 0.987 183 D CA 1.440 55.424 54.000 -0.026 0.000 0.829 183 D CB -0.264 40.527 40.800 -0.016 0.000 0.961 183 D HN 0.435 nan 8.370 nan 0.000 0.460 184 D N -0.197 120.142 120.400 -0.102 0.000 2.123 184 D HA -0.162 4.476 4.640 -0.004 0.000 0.196 184 D C 2.011 178.286 176.300 -0.041 0.000 0.992 184 D CA 0.860 54.812 54.000 -0.079 0.000 0.833 184 D CB -0.429 40.331 40.800 -0.068 0.000 0.954 184 D HN 0.312 nan 8.370 nan 0.000 0.455 185 Y N 0.999 121.236 120.300 -0.106 0.000 2.242 185 Y HA -0.004 4.544 4.550 -0.004 0.000 0.291 185 Y C 2.437 178.241 175.900 -0.160 0.000 1.137 185 Y CA 0.473 58.456 58.100 -0.195 0.000 1.181 185 Y CB -0.556 37.608 38.460 -0.492 0.000 0.989 185 Y HN -0.064 nan 8.280 nan 0.000 0.527 186 R N 0.014 120.531 120.500 0.028 0.000 2.081 186 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 186 R C 2.305 178.642 176.300 0.062 0.000 1.131 186 R CA 1.588 57.702 56.100 0.024 0.000 0.960 186 R CB -0.299 30.011 30.300 0.016 0.000 0.856 186 R HN 0.298 nan 8.270 nan 0.000 0.436 187 R N 0.340 120.878 120.500 0.063 0.000 2.092 187 R HA -0.058 4.280 4.340 -0.004 0.000 0.231 187 R C 2.275 178.632 176.300 0.094 0.000 1.119 187 R CA 1.261 57.401 56.100 0.066 0.000 0.970 187 R CB -0.366 29.967 30.300 0.055 0.000 0.864 187 R HN 0.208 nan 8.270 nan 0.000 0.440 188 I N 0.684 121.340 120.570 0.144 0.000 2.127 188 I HA -0.319 3.849 4.170 -0.004 0.000 0.241 188 I C 2.637 178.850 176.117 0.160 0.000 1.075 188 I CA 1.476 62.875 61.300 0.165 0.000 1.334 188 I CB -0.493 37.654 38.000 0.245 0.000 1.040 188 I HN 0.216 nan 8.210 nan 0.000 0.405 189 A N 0.326 123.298 122.820 0.252 0.000 1.865 189 A HA -0.254 4.063 4.320 -0.004 0.000 0.217 189 A C 2.390 180.034 177.584 0.101 0.000 1.191 189 A CA 2.740 54.902 52.037 0.209 0.000 0.623 189 A CB -1.308 17.838 19.000 0.244 0.000 0.826 189 A HN 0.417 nan 8.150 nan 0.000 0.444 190 T N 0.201 114.805 114.554 0.082 0.000 2.759 190 T HA -0.062 4.286 4.350 -0.004 0.000 0.269 190 T C 2.140 176.864 174.700 0.040 0.000 1.042 190 T CA 1.747 63.878 62.100 0.052 0.000 1.140 190 T CB -0.427 68.468 68.868 0.044 0.000 0.864 190 T HN 0.625 nan 8.240 nan 0.000 0.455 191 A N 0.678 123.524 122.820 0.044 0.000 1.897 191 A HA 0.036 4.353 4.320 -0.004 0.000 0.215 191 A C 2.578 180.172 177.584 0.017 0.000 1.181 191 A CA 0.982 53.037 52.037 0.030 0.000 0.620 191 A CB -0.835 18.185 19.000 0.033 0.000 0.821 191 A HN 0.345 nan 8.150 nan 0.000 0.443 192 V N 0.351 120.274 119.914 0.016 0.000 2.295 192 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 192 V C 2.527 178.617 176.094 -0.006 0.000 1.049 192 V CA 1.987 64.282 62.300 -0.009 0.000 1.024 192 V CB -0.761 31.041 31.823 -0.034 0.000 0.648 192 V HN 0.575 nan 8.190 nan 0.000 0.447 193 L N 0.096 121.323 121.223 0.007 0.000 2.265 193 L HA -0.115 4.223 4.340 -0.004 0.000 0.215 193 L C 2.493 179.366 176.870 0.005 0.000 1.117 193 L CA 1.255 56.099 54.840 0.006 0.000 0.782 193 L CB -0.666 41.404 42.059 0.017 0.000 0.914 193 L HN 0.377 nan 8.230 nan 0.000 0.441 194 A N -0.502 122.323 122.820 0.008 0.000 2.167 194 A HA 0.197 4.515 4.320 -0.004 0.000 0.214 194 A C 1.929 179.513 177.584 0.001 0.000 1.151 194 A CA 0.945 52.986 52.037 0.006 0.000 0.735 194 A CB -0.384 18.622 19.000 0.010 0.000 0.802 194 A HN 0.521 nan 8.150 nan 0.000 0.467 195 G N -1.184 107.614 108.800 -0.002 0.000 2.176 195 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.253 195 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.253 195 G C 0.092 174.988 174.900 -0.006 0.000 0.979 195 G CA 0.361 45.457 45.100 -0.007 0.000 0.641 195 G HN 0.549 nan 8.290 nan 0.000 0.530 196 E N 1.431 121.630 120.200 -0.002 0.000 2.130 196 E HA 0.344 4.692 4.350 -0.004 0.000 0.284 196 E C -0.940 175.659 176.600 -0.002 0.000 1.018 196 E CA -1.830 54.570 56.400 -0.001 0.000 0.817 196 E CB 1.477 31.178 29.700 0.002 0.000 1.078 196 E HN 0.182 nan 8.360 nan 0.000 0.396 197 P HA -0.111 nan 4.420 nan 0.000 0.217 197 P C 0.542 177.841 177.300 -0.001 0.000 1.150 197 P CA 0.851 63.948 63.100 -0.005 0.000 0.832 197 P CB 0.496 32.192 31.700 -0.007 0.000 0.787 198 D N -0.037 120.364 120.400 0.002 0.000 2.117 198 D HA -0.092 4.546 4.640 -0.004 0.000 0.197 198 D C 2.079 178.385 176.300 0.008 0.000 0.987 198 D CA 1.605 55.608 54.000 0.005 0.000 0.829 198 D CB -0.734 40.069 40.800 0.005 0.000 0.961 198 D HN 0.099 nan 8.370 nan 0.000 0.460 199 A N 0.795 123.620 122.820 0.009 0.000 1.968 199 A HA 0.095 4.413 4.320 -0.004 0.000 0.217 199 A C 2.268 179.862 177.584 0.016 0.000 1.169 199 A CA 1.704 53.749 52.037 0.013 0.000 0.638 199 A CB -0.525 18.482 19.000 0.013 0.000 0.812 199 A HN 0.209 nan 8.150 nan 0.000 0.446 200 A N -0.039 122.787 122.820 0.010 0.000 1.877 200 A HA -0.214 4.104 4.320 -0.004 0.000 0.216 200 A C 2.021 179.612 177.584 0.012 0.000 1.186 200 A CA 1.869 53.911 52.037 0.009 0.000 0.620 200 A CB -0.588 18.408 19.000 -0.005 0.000 0.822 200 A HN 0.653 nan 8.150 nan 0.000 0.443 201 E N -0.244 119.962 120.200 0.010 0.000 2.051 201 E HA -0.143 4.205 4.350 -0.004 0.000 0.192 201 E C 2.152 178.767 176.600 0.025 0.000 0.991 201 E CA 1.115 57.524 56.400 0.014 0.000 0.799 201 E CB -0.277 29.430 29.700 0.010 0.000 0.748 201 E HN 0.538 nan 8.360 nan 0.000 0.449 202 A N 1.073 123.908 122.820 0.025 0.000 1.908 202 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 202 A C 2.373 179.983 177.584 0.044 0.000 1.181 202 A CA 1.891 53.946 52.037 0.030 0.000 0.627 202 A CB -0.764 18.250 19.000 0.024 0.000 0.818 202 A HN 0.424 nan 8.150 nan 0.000 0.445 203 A N -0.596 122.253 122.820 0.047 0.000 1.930 203 A HA 0.171 4.489 4.320 -0.004 0.000 0.217 203 A C 2.387 180.030 177.584 0.098 0.000 1.175 203 A CA 1.807 53.884 52.037 0.067 0.000 0.627 203 A CB -1.284 17.754 19.000 0.063 0.000 0.815 203 A HN 0.699 nan 8.150 nan 0.000 0.443 204 G N -0.488 108.361 108.800 0.081 0.000 2.402 204 G HA2 0.030 3.988 3.960 -0.004 0.000 0.216 204 G HA3 0.030 3.988 3.960 -0.004 0.000 0.216 204 G C 1.721 176.701 174.900 0.132 0.000 1.162 204 G CA 1.339 46.502 45.100 0.105 0.000 0.777 204 G HN 0.762 nan 8.290 nan 0.000 0.539 205 A N 1.157 124.029 122.820 0.086 0.000 1.930 205 A HA 0.336 4.654 4.320 -0.004 0.000 0.217 205 A C 2.811 180.437 177.584 0.070 0.000 1.175 205 A CA 2.003 54.082 52.037 0.069 0.000 0.627 205 A CB -0.754 18.272 19.000 0.043 0.000 0.815 205 A HN 0.777 nan 8.150 nan 0.000 0.443 206 A N -0.392 122.475 122.820 0.079 0.000 1.917 206 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 206 A C 2.038 179.681 177.584 0.099 0.000 1.182 206 A CA 2.413 54.494 52.037 0.073 0.000 0.633 206 A CB -0.952 18.091 19.000 0.071 0.000 0.819 206 A HN 0.793 nan 8.150 nan 0.000 0.448 207 H N 0.020 119.123 119.070 0.054 0.000 2.290 207 H HA -0.098 4.456 4.556 -0.004 0.000 0.298 207 H C 1.797 177.158 175.328 0.055 0.000 1.087 207 H CA 2.222 58.305 56.048 0.057 0.000 1.291 207 H CB -0.555 29.285 29.762 0.130 0.000 1.369 207 H HN 0.127 nan 8.280 nan 0.000 0.492 208 V N 1.090 120.921 119.914 -0.138 0.000 2.407 208 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 208 V C 2.403 178.420 176.094 -0.128 0.000 1.055 208 V CA 2.120 64.302 62.300 -0.197 0.000 1.049 208 V CB -0.481 31.309 31.823 -0.055 0.000 0.662 208 V HN 0.403 nan 8.190 nan 0.000 0.455 209 K N 0.354 120.718 120.400 -0.060 0.000 2.113 209 K HA -0.206 4.112 4.320 -0.004 0.000 0.208 209 K C 2.049 178.615 176.600 -0.057 0.000 1.047 209 K CA 1.730 57.991 56.287 -0.044 0.000 0.928 209 K CB -0.316 32.176 32.500 -0.014 0.000 0.716 209 K HN 0.446 nan 8.250 nan 0.000 0.446 210 N N 0.517 119.180 118.700 -0.062 0.000 2.142 210 N HA -0.113 4.625 4.740 -0.004 0.000 0.186 210 N C 1.888 177.346 175.510 -0.087 0.000 1.023 210 N CA 0.941 53.958 53.050 -0.055 0.000 0.852 210 N CB -0.437 38.040 38.487 -0.016 0.000 0.998 210 N HN -0.054 nan 8.380 nan 0.000 0.424 211 V N 1.647 121.466 119.914 -0.158 0.000 2.287 211 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 211 V C 2.569 178.593 176.094 -0.116 0.000 1.053 211 V CA 1.628 63.838 62.300 -0.149 0.000 1.027 211 V CB -0.497 31.197 31.823 -0.214 0.000 0.646 211 V HN 0.318 nan 8.190 nan 0.000 0.447 212 R N 0.328 120.762 120.500 -0.110 0.000 2.083 212 R HA -0.159 4.179 4.340 -0.004 0.000 0.237 212 R C 2.413 178.666 176.300 -0.079 0.000 1.137 212 R CA 1.965 58.007 56.100 -0.097 0.000 0.951 212 R CB -0.927 29.328 30.300 -0.075 0.000 0.851 212 R HN 0.529 nan 8.270 nan 0.000 0.434 213 G N 0.059 108.822 108.800 -0.062 0.000 2.476 213 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.218 213 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.218 213 G C 1.530 176.403 174.900 -0.045 0.000 1.164 213 G CA 1.075 46.148 45.100 -0.046 0.000 0.768 213 G HN 0.531 nan 8.290 nan 0.000 0.560 214 A N 0.518 123.308 122.820 -0.051 0.000 1.902 214 A HA 0.077 4.395 4.320 -0.004 0.000 0.217 214 A C 2.433 179.991 177.584 -0.042 0.000 1.181 214 A CA 1.335 53.347 52.037 -0.042 0.000 0.623 214 A CB -0.325 18.649 19.000 -0.042 0.000 0.818 214 A HN 0.394 nan 8.150 nan 0.000 0.443 215 I N -0.422 120.105 120.570 -0.071 0.000 2.202 215 I HA -0.240 3.927 4.170 -0.004 0.000 0.242 215 I C 2.351 178.431 176.117 -0.061 0.000 1.091 215 I CA 1.071 62.316 61.300 -0.091 0.000 1.368 215 I CB -0.277 37.577 38.000 -0.244 0.000 1.058 215 I HN 0.281 nan 8.210 nan 0.000 0.410 216 L N 0.151 121.337 121.223 -0.062 0.000 2.093 216 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 216 L C 2.065 178.922 176.870 -0.022 0.000 1.085 216 L CA 1.108 55.924 54.840 -0.040 0.000 0.755 216 L CB -0.664 41.371 42.059 -0.039 0.000 0.904 216 L HN 0.246 nan 8.230 nan 0.000 0.435 217 D N 0.171 120.558 120.400 -0.022 0.000 2.149 217 D HA -0.165 4.473 4.640 -0.004 0.000 0.198 217 D C 2.302 178.598 176.300 -0.006 0.000 0.990 217 D CA 1.075 55.067 54.000 -0.013 0.000 0.839 217 D CB -0.077 40.714 40.800 -0.015 0.000 0.948 217 D HN 0.223 nan 8.370 nan 0.000 0.460 218 R N 0.341 120.841 120.500 -0.000 0.000 2.105 218 R HA -0.068 4.270 4.340 -0.004 0.000 0.239 218 R C 1.142 177.449 176.300 0.012 0.000 1.135 218 R CA 0.652 56.758 56.100 0.010 0.000 0.967 218 R CB -0.081 30.234 30.300 0.026 0.000 0.861 218 R HN 0.280 nan 8.270 nan 0.000 0.442 219 Q N 0.000 119.807 119.800 0.011 0.000 2.315 219 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 219 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 219 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481