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 3c1l_1_H DATA FIRST_RESID 4 DATA SEQUENCE KISALDXXXX ELSEPTKAYF AKCEEKLGLV PNVLKAYAFD DKKLRAFTDI DATA SEQUENCE YNDLXLGESG LSKLDREXIA VAVSSINHCY YCLTAHGAAV RQLSGDPALG DATA SEQUENCE EXLVXNFRAA DLSPRQTAXL EFAVKLTEEP AKIVEADRAA LRKAGFSDRD DATA SEQUENCE IWDIASTAAF FNXSNRVAAA IDXRPNDEYH AXAR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.637 176.600 0.062 0.000 0.988 4 K CA 0.000 56.314 56.287 0.045 0.000 0.838 4 K CB 0.000 32.529 32.500 0.048 0.000 1.064 5 I N -0.232 120.368 120.570 0.051 0.000 2.585 5 I HA 0.468 4.638 4.170 0.000 0.000 0.254 5 I C 1.196 177.345 176.117 0.055 0.000 1.129 5 I CA 2.249 63.586 61.300 0.061 0.000 1.455 5 I CB -0.563 37.464 38.000 0.044 0.000 1.111 5 I HN 1.624 nan 8.210 nan 0.000 0.433 6 S N -1.906 113.811 115.700 0.028 0.000 2.776 6 S HA 0.735 5.205 4.470 0.000 0.000 0.292 6 S C 0.625 175.229 174.600 0.008 0.000 1.187 6 S CA 0.295 58.503 58.200 0.013 0.000 0.834 6 S CB 0.925 64.108 63.200 -0.029 0.000 1.199 6 S HN 1.645 nan 8.310 nan 0.000 0.514 7 A N -0.007 122.812 122.820 -0.001 0.000 2.251 7 A HA 0.502 4.822 4.320 0.000 0.000 0.209 7 A C 0.409 177.975 177.584 -0.030 0.000 1.187 7 A CA -0.087 51.945 52.037 -0.009 0.000 0.823 7 A CB -0.680 18.317 19.000 -0.004 0.000 0.846 7 A HN 0.640 nan 8.150 nan 0.000 0.486 8 L N -0.387 120.806 121.223 -0.050 0.000 2.334 8 L HA 0.472 4.812 4.340 0.000 0.000 0.275 8 L C 0.924 177.744 176.870 -0.084 0.000 1.036 8 L CA -0.409 54.385 54.840 -0.078 0.000 0.807 8 L CB 0.917 42.908 42.059 -0.114 0.000 1.231 8 L HN 0.442 nan 8.230 nan 0.000 0.438 15 L N 1.609 122.849 121.223 0.029 0.000 2.483 15 L HA 0.456 4.796 4.340 0.000 0.000 0.275 15 L C 1.461 178.317 176.870 -0.023 0.000 1.220 15 L CA -0.096 54.744 54.840 0.000 0.000 0.833 15 L CB 1.048 43.102 42.059 -0.009 0.000 1.102 15 L HN 0.816 nan 8.230 nan 0.000 0.490 16 S N 0.725 116.395 115.700 -0.051 0.000 2.580 16 S HA 0.112 4.582 4.470 0.000 0.000 0.274 16 S C 0.904 175.469 174.600 -0.059 0.000 1.329 16 S CA -0.820 57.351 58.200 -0.049 0.000 1.036 16 S CB 1.377 64.543 63.200 -0.057 0.000 0.919 16 S HN 0.582 nan 8.310 nan 0.000 0.515 17 E N 1.944 122.122 120.200 -0.037 0.000 2.114 17 E HA -0.115 4.235 4.350 0.000 0.000 0.199 17 E C -0.699 175.880 176.600 -0.035 0.000 1.008 17 E CA 1.546 57.929 56.400 -0.028 0.000 0.810 17 E CB -2.205 27.486 29.700 -0.015 0.000 0.739 17 E HN 0.621 nan 8.360 nan 0.000 0.456 18 P HA -0.048 nan 4.420 nan 0.000 0.217 18 P C 1.381 178.642 177.300 -0.064 0.000 1.150 18 P CA 1.520 64.592 63.100 -0.047 0.000 0.832 18 P CB -0.071 31.590 31.700 -0.065 0.000 0.787 19 T N -0.480 113.987 114.554 -0.145 0.000 2.851 19 T HA -0.048 4.302 4.350 0.000 0.000 0.262 19 T C 1.660 176.129 174.700 -0.385 0.000 1.043 19 T CA 0.915 62.830 62.100 -0.309 0.000 1.140 19 T CB -0.442 68.171 68.868 -0.424 0.000 0.872 19 T HN 0.168 nan 8.240 nan 0.000 0.446 20 K N 1.567 121.839 120.400 -0.214 0.000 2.034 20 K HA -0.134 4.186 4.320 0.000 0.000 0.214 20 K C 2.726 179.331 176.600 0.010 0.000 1.051 20 K CA 1.538 57.781 56.287 -0.073 0.000 0.931 20 K CB -0.501 31.988 32.500 -0.018 0.000 0.715 20 K HN 0.330 nan 8.250 nan 0.000 0.446 21 A N 0.908 123.737 122.820 0.015 0.000 1.883 21 A HA -0.226 4.094 4.320 0.000 0.000 0.217 21 A C 2.118 179.766 177.584 0.107 0.000 1.186 21 A CA 1.550 53.621 52.037 0.056 0.000 0.624 21 A CB -0.849 18.180 19.000 0.049 0.000 0.822 21 A HN 0.412 nan 8.150 nan 0.000 0.444 22 Y N -0.426 119.856 120.300 -0.030 0.000 2.145 22 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 22 Y C 2.006 178.028 175.900 0.203 0.000 1.145 22 Y CA 1.600 59.720 58.100 0.033 0.000 1.148 22 Y CB -0.482 37.958 38.460 -0.034 0.000 0.981 22 Y HN 0.300 nan 8.280 nan 0.000 0.507 23 F N -0.159 119.797 119.950 0.009 0.000 2.171 23 F HA -0.131 4.396 4.527 0.000 0.000 0.300 23 F C 2.639 178.387 175.800 -0.087 0.000 1.090 23 F CA 0.665 58.622 58.000 -0.071 0.000 1.293 23 F CB -1.714 37.294 39.000 0.013 0.000 1.013 23 F HN 0.156 nan 8.300 nan 0.000 0.486 24 A N 0.483 123.391 122.820 0.146 0.000 1.892 24 A HA -0.287 4.033 4.320 0.000 0.000 0.218 24 A C 2.425 180.012 177.584 0.006 0.000 1.188 24 A CA 3.141 55.215 52.037 0.061 0.000 0.631 24 A CB -1.226 17.805 19.000 0.052 0.000 0.822 24 A HN 0.351 nan 8.150 nan 0.000 0.447 25 K N -1.393 118.991 120.400 -0.026 0.000 2.296 25 K HA 0.032 4.352 4.320 0.000 0.000 0.200 25 K C 1.964 178.491 176.600 -0.122 0.000 1.048 25 K CA 1.270 57.518 56.287 -0.065 0.000 0.966 25 K CB -1.618 30.849 32.500 -0.054 0.000 0.754 25 K HN 0.628 nan 8.250 nan 0.000 0.466 26 C N 0.395 119.588 119.300 -0.178 0.000 2.473 26 C HA -0.054 4.406 4.460 0.000 0.000 0.279 26 C C 2.670 177.596 174.990 -0.107 0.000 1.250 26 C CA 1.224 60.137 59.018 -0.174 0.000 1.713 26 C CB -0.240 27.381 27.740 -0.198 0.000 2.066 26 C HN 0.826 nan 8.230 nan 0.000 0.474 27 E N 1.212 121.362 120.200 -0.084 0.000 2.086 27 E HA -0.243 4.107 4.350 0.000 0.000 0.205 27 E C 1.904 178.473 176.600 -0.053 0.000 1.027 27 E CA 2.040 58.399 56.400 -0.067 0.000 0.830 27 E CB -0.328 29.350 29.700 -0.037 0.000 0.751 27 E HN 0.626 nan 8.360 nan 0.000 0.456 28 E N -0.718 119.458 120.200 -0.039 0.000 2.049 28 E HA -0.276 4.074 4.350 0.000 0.000 0.198 28 E C 2.337 178.919 176.600 -0.030 0.000 1.007 28 E CA 2.059 58.442 56.400 -0.028 0.000 0.809 28 E CB -0.230 29.459 29.700 -0.019 0.000 0.749 28 E HN 0.357 nan 8.360 nan 0.000 0.450 29 K N 0.402 120.781 120.400 -0.035 0.000 2.202 29 K HA 0.088 4.408 4.320 0.000 0.000 0.201 29 K C 1.890 178.474 176.600 -0.027 0.000 1.051 29 K CA 0.468 56.739 56.287 -0.025 0.000 0.977 29 K CB -0.438 32.050 32.500 -0.020 0.000 0.792 29 K HN -0.064 nan 8.250 nan 0.000 0.469 30 L N -0.973 120.225 121.223 -0.043 0.000 2.209 30 L HA 0.259 4.599 4.340 0.000 0.000 0.207 30 L C 2.173 179.005 176.870 -0.063 0.000 1.094 30 L CA 1.525 56.340 54.840 -0.042 0.000 0.790 30 L CB 0.481 42.508 42.059 -0.053 0.000 0.932 30 L HN 0.664 nan 8.230 nan 0.000 0.447 31 G N -0.353 108.404 108.800 -0.072 0.000 2.490 31 G HA2 -0.240 3.720 3.960 0.000 0.000 0.214 31 G HA3 -0.240 3.720 3.960 0.000 0.000 0.214 31 G C 0.088 174.922 174.900 -0.109 0.000 1.151 31 G CA 0.109 45.160 45.100 -0.081 0.000 0.684 31 G HN 0.233 nan 8.290 nan 0.000 0.518 32 L N -0.547 120.588 121.223 -0.148 0.000 2.303 32 L HA 0.953 5.293 4.340 0.000 0.000 0.266 32 L C 0.144 176.902 176.870 -0.187 0.000 1.011 32 L CA -1.705 53.024 54.840 -0.185 0.000 0.818 32 L CB 1.668 43.561 42.059 -0.277 0.000 1.326 32 L HN 0.163 nan 8.230 nan 0.000 0.435 33 V N 1.671 121.451 119.914 -0.224 0.000 2.334 33 V HA 0.372 4.492 4.120 0.000 0.000 0.267 33 V C -2.052 173.887 176.094 -0.257 0.000 1.040 33 V CA -1.338 60.776 62.300 -0.311 0.000 0.866 33 V CB 0.452 31.959 31.823 -0.526 0.000 1.019 33 V HN 0.710 nan 8.190 nan 0.000 0.468 34 P HA 0.038 nan 4.420 nan 0.000 0.261 34 P C 0.577 177.880 177.300 0.006 0.000 1.173 34 P CA 0.320 63.425 63.100 0.009 0.000 0.760 34 P CB 0.487 32.250 31.700 0.105 0.000 0.783 35 N N 2.087 120.856 118.700 0.116 0.000 2.223 35 N HA -0.126 4.614 4.740 0.000 0.000 0.185 35 N C 1.709 177.263 175.510 0.073 0.000 1.016 35 N CA 0.651 53.763 53.050 0.103 0.000 0.863 35 N CB -0.819 37.800 38.487 0.220 0.000 0.983 35 N HN 0.204 nan 8.380 nan 0.000 0.429 36 V N 1.002 120.966 119.914 0.083 0.000 2.392 36 V HA -0.162 3.958 4.120 0.000 0.000 0.249 36 V C 1.871 177.958 176.094 -0.011 0.000 1.059 36 V CA 1.345 63.580 62.300 -0.109 0.000 1.051 36 V CB -0.283 31.398 31.823 -0.236 0.000 0.658 36 V HN 0.275 nan 8.190 nan 0.000 0.455 37 L N -0.525 120.729 121.223 0.052 0.000 2.201 37 L HA -0.135 4.205 4.340 0.000 0.000 0.212 37 L C 2.605 179.668 176.870 0.323 0.000 1.105 37 L CA 1.680 56.640 54.840 0.200 0.000 0.775 37 L CB -0.588 41.632 42.059 0.268 0.000 0.913 37 L HN 0.353 nan 8.230 nan 0.000 0.440 38 K N 0.086 120.575 120.400 0.149 0.000 2.167 38 K HA 0.012 4.332 4.320 0.000 0.000 0.203 38 K C 2.259 178.971 176.600 0.187 0.000 1.052 38 K CA 0.962 57.370 56.287 0.202 0.000 0.956 38 K CB -0.078 32.454 32.500 0.054 0.000 0.735 38 K HN 0.206 nan 8.250 nan 0.000 0.451 39 A N 0.941 123.827 122.820 0.110 0.000 1.877 39 A HA -0.154 4.166 4.320 0.000 0.000 0.216 39 A C 1.684 179.330 177.584 0.103 0.000 1.186 39 A CA 1.206 53.273 52.037 0.049 0.000 0.620 39 A CB -0.743 18.195 19.000 -0.103 0.000 0.822 39 A HN 0.279 nan 8.150 nan 0.000 0.443 40 Y N -0.109 120.213 120.300 0.038 0.000 2.616 40 Y HA 0.105 4.655 4.550 0.000 0.000 0.296 40 Y C 2.539 178.338 175.900 -0.168 0.000 1.154 40 Y CA 0.341 58.376 58.100 -0.109 0.000 1.325 40 Y CB -0.264 38.103 38.460 -0.155 0.000 1.007 40 Y HN 0.346 nan 8.280 nan 0.000 0.542 41 A N 0.190 123.122 122.820 0.187 0.000 2.178 41 A HA -0.176 4.144 4.320 0.000 0.000 0.218 41 A C 1.850 179.487 177.584 0.088 0.000 1.157 41 A CA 1.185 53.314 52.037 0.153 0.000 0.689 41 A CB -1.451 17.718 19.000 0.282 0.000 0.787 41 A HN 0.660 nan 8.150 nan 0.000 0.465 42 F N -0.746 119.235 119.950 0.052 0.000 2.293 42 F HA 0.154 4.681 4.527 0.000 0.000 0.300 42 F C 0.283 176.097 175.800 0.024 0.000 1.086 42 F CA 0.507 58.520 58.000 0.023 0.000 1.375 42 F CB -0.101 38.896 39.000 -0.005 0.000 1.045 42 F HN 0.148 nan 8.300 nan 0.000 0.516 43 D N 0.308 120.390 120.400 -0.529 0.000 2.736 43 D HA 0.136 4.777 4.640 0.000 0.000 0.243 43 D C -0.158 175.999 176.300 -0.238 0.000 1.304 43 D CA -0.459 53.353 54.000 -0.314 0.000 0.934 43 D CB 1.186 41.772 40.800 -0.357 0.000 1.382 43 D HN -0.063 nan 8.370 nan 0.000 0.571 44 D N 2.933 123.256 120.400 -0.128 0.000 2.312 44 D HA -0.069 4.571 4.640 0.000 0.000 0.211 44 D C 1.986 178.233 176.300 -0.089 0.000 0.964 44 D CA 1.039 54.976 54.000 -0.105 0.000 0.877 44 D CB 0.135 40.878 40.800 -0.095 0.000 0.924 44 D HN 0.588 nan 8.370 nan 0.000 0.515 45 K N 1.888 122.242 120.400 -0.077 0.000 1.978 45 K HA -0.192 4.128 4.320 0.000 0.000 0.214 45 K C 2.009 178.583 176.600 -0.043 0.000 1.049 45 K CA 1.483 57.739 56.287 -0.052 0.000 0.939 45 K CB -1.007 31.472 32.500 -0.035 0.000 0.721 45 K HN 0.170 nan 8.250 nan 0.000 0.441 46 K N -0.263 120.105 120.400 -0.054 0.000 2.103 46 K HA -0.072 4.248 4.320 0.000 0.000 0.207 46 K C 2.248 178.872 176.600 0.039 0.000 1.048 46 K CA 1.279 57.577 56.287 0.018 0.000 0.930 46 K CB -0.316 32.178 32.500 -0.011 0.000 0.716 46 K HN 0.244 nan 8.250 nan 0.000 0.444 47 L N 1.537 122.755 121.223 -0.009 0.000 2.005 47 L HA -0.203 4.137 4.340 0.000 0.000 0.207 47 L C 2.676 179.523 176.870 -0.038 0.000 1.072 47 L CA 2.204 57.038 54.840 -0.011 0.000 0.744 47 L CB -0.791 41.265 42.059 -0.004 0.000 0.895 47 L HN 0.073 nan 8.230 nan 0.000 0.433 48 R N -0.188 120.265 120.500 -0.078 0.000 2.152 48 R HA 0.037 4.377 4.340 0.000 0.000 0.232 48 R C 2.197 178.455 176.300 -0.069 0.000 1.117 48 R CA 1.697 57.734 56.100 -0.105 0.000 0.981 48 R CB -1.918 28.316 30.300 -0.111 0.000 0.870 48 R HN 0.687 nan 8.270 nan 0.000 0.451 49 A N -0.298 122.500 122.820 -0.036 0.000 1.898 49 A HA 0.146 4.466 4.320 0.000 0.000 0.214 49 A C 2.185 179.759 177.584 -0.016 0.000 1.183 49 A CA 1.230 53.257 52.037 -0.016 0.000 0.622 49 A CB -0.479 18.532 19.000 0.019 0.000 0.824 49 A HN 0.630 nan 8.150 nan 0.000 0.444 50 F N 2.123 121.959 119.950 -0.191 0.000 2.075 50 F HA -0.208 4.319 4.527 0.000 0.000 0.297 50 F C 2.715 178.464 175.800 -0.083 0.000 1.113 50 F CA 2.607 60.463 58.000 -0.241 0.000 1.218 50 F CB -0.755 37.798 39.000 -0.745 0.000 0.984 50 F HN 0.316 nan 8.300 nan 0.000 0.472 51 T N -2.461 112.015 114.554 -0.130 0.000 2.915 51 T HA -0.159 4.191 4.350 0.000 0.000 0.269 51 T C 1.625 176.237 174.700 -0.147 0.000 1.071 51 T CA 1.535 63.546 62.100 -0.147 0.000 1.132 51 T CB -0.649 68.216 68.868 -0.006 0.000 0.878 51 T HN 0.235 nan 8.240 nan 0.000 0.479 52 D N 1.400 121.721 120.400 -0.131 0.000 2.117 52 D HA 0.069 4.709 4.640 0.000 0.000 0.198 52 D C 2.117 178.331 176.300 -0.144 0.000 0.982 52 D CA 0.861 54.797 54.000 -0.106 0.000 0.828 52 D CB -0.263 40.490 40.800 -0.077 0.000 0.967 52 D HN 0.480 nan 8.370 nan 0.000 0.464 53 I N -0.237 120.222 120.570 -0.185 0.000 2.252 53 I HA -0.258 3.912 4.170 0.000 0.000 0.245 53 I C 2.306 178.145 176.117 -0.462 0.000 1.102 53 I CA 0.849 61.996 61.300 -0.254 0.000 1.385 53 I CB -0.421 37.481 38.000 -0.163 0.000 1.064 53 I HN -0.006 nan 8.210 nan 0.000 0.414 54 Y N 2.662 122.570 120.300 -0.653 0.000 2.114 54 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 54 Y C 2.445 178.119 175.900 -0.378 0.000 1.143 54 Y CA 1.840 59.528 58.100 -0.686 0.000 1.135 54 Y CB -0.342 37.639 38.460 -0.798 0.000 0.980 54 Y HN 0.149 nan 8.280 nan 0.000 0.499 55 N N 0.396 119.077 118.700 -0.033 0.000 2.166 55 N HA -0.166 4.574 4.740 0.000 0.000 0.186 55 N C 1.506 176.948 175.510 -0.113 0.000 1.019 55 N CA 1.657 54.710 53.050 0.005 0.000 0.856 55 N CB -0.602 37.918 38.487 0.056 0.000 0.993 55 N HN 0.592 nan 8.380 nan 0.000 0.426 56 D N -0.316 119.990 120.400 -0.156 0.000 2.097 56 D HA -0.048 4.592 4.640 0.000 0.000 0.197 56 D C 0.823 177.018 176.300 -0.174 0.000 0.984 56 D CA 0.289 54.209 54.000 -0.133 0.000 0.826 56 D CB 0.094 40.826 40.800 -0.113 0.000 0.973 56 D HN 0.000 nan 8.370 nan 0.000 0.460 60 G N 0.812 109.579 108.800 -0.056 0.000 2.651 60 G HA2 0.452 4.412 3.960 0.000 0.000 0.260 60 G HA3 0.452 4.412 3.960 0.000 0.000 0.260 60 G C 0.194 175.077 174.900 -0.028 0.000 1.216 60 G CA 0.512 45.587 45.100 -0.040 0.000 0.913 60 G HN 0.191 nan 8.290 nan 0.000 0.535 61 E N -1.229 118.957 120.200 -0.022 0.000 2.415 61 E HA 0.449 4.799 4.350 0.000 0.000 0.263 61 E C 0.283 176.876 176.600 -0.011 0.000 0.995 61 E CA 0.440 56.831 56.400 -0.015 0.000 0.915 61 E CB 0.752 30.442 29.700 -0.017 0.000 0.951 61 E HN 1.010 nan 8.360 nan 0.000 0.449 62 S N 0.517 116.216 115.700 -0.002 0.000 2.565 62 S HA 0.624 5.094 4.470 0.000 0.000 0.269 62 S C 1.039 175.651 174.600 0.021 0.000 1.153 62 S CA 0.131 58.338 58.200 0.011 0.000 0.835 62 S CB 1.530 64.736 63.200 0.009 0.000 1.122 62 S HN 1.047 nan 8.310 nan 0.000 0.462 63 G N 1.453 110.277 108.800 0.040 0.000 2.744 63 G HA2 0.197 4.157 3.960 0.000 0.000 0.211 63 G HA3 0.197 4.157 3.960 0.000 0.000 0.211 63 G C 0.202 175.150 174.900 0.080 0.000 1.143 63 G CA 0.196 45.329 45.100 0.056 0.000 0.788 63 G HN 0.573 nan 8.290 nan 0.000 0.534 64 L N 2.357 123.623 121.223 0.072 0.000 2.305 64 L HA 0.297 4.637 4.340 0.000 0.000 0.281 64 L C 1.041 177.933 176.870 0.036 0.000 1.085 64 L CA -0.720 54.162 54.840 0.070 0.000 0.813 64 L CB 1.372 43.451 42.059 0.035 0.000 1.157 64 L HN 0.161 nan 8.230 nan 0.000 0.436 65 S N 2.482 118.203 115.700 0.035 0.000 2.598 65 S HA 0.077 4.547 4.470 0.000 0.000 0.256 65 S C 0.908 175.513 174.600 0.009 0.000 1.350 65 S CA -0.414 57.798 58.200 0.019 0.000 0.984 65 S CB 0.874 64.086 63.200 0.020 0.000 0.930 65 S HN 0.621 nan 8.310 nan 0.000 0.577 66 K N -0.435 119.969 120.400 0.008 0.000 2.097 66 K HA -0.041 4.279 4.320 0.000 0.000 0.205 66 K C 1.945 178.548 176.600 0.006 0.000 1.050 66 K CA 0.990 57.280 56.287 0.006 0.000 0.938 66 K CB -0.491 32.019 32.500 0.018 0.000 0.718 66 K HN 0.501 nan 8.250 nan 0.000 0.442 67 L N 1.817 123.046 121.223 0.010 0.000 2.056 67 L HA -0.147 4.193 4.340 0.000 0.000 0.207 67 L C 1.381 178.246 176.870 -0.008 0.000 1.078 67 L CA 1.893 56.737 54.840 0.006 0.000 0.749 67 L CB -0.431 41.635 42.059 0.012 0.000 0.901 67 L HN 0.067 nan 8.230 nan 0.000 0.433 68 D N 0.009 120.409 120.400 -0.001 0.000 2.133 68 D HA -0.235 4.405 4.640 0.000 0.000 0.192 68 D C 2.303 178.576 176.300 -0.045 0.000 1.001 68 D CA 1.706 55.702 54.000 -0.007 0.000 0.844 68 D CB -0.137 40.678 40.800 0.024 0.000 0.944 68 D HN 0.388 nan 8.370 nan 0.000 0.447 69 R N 0.350 120.823 120.500 -0.046 0.000 2.115 69 R HA -0.009 4.331 4.340 0.000 0.000 0.230 69 R C 1.138 177.362 176.300 -0.127 0.000 1.111 69 R CA 0.497 56.551 56.100 -0.076 0.000 0.976 69 R CB 0.112 30.374 30.300 -0.063 0.000 0.870 69 R HN 0.251 nan 8.270 nan 0.000 0.445 73 A N 1.016 123.517 122.820 -0.533 0.000 1.917 73 A HA -0.146 4.174 4.320 0.000 0.000 0.219 73 A C 2.160 179.388 177.584 -0.593 0.000 1.182 73 A CA 2.584 53.950 52.037 -1.118 0.000 0.633 73 A CB -0.694 17.202 19.000 -1.840 0.000 0.819 73 A HN 0.233 nan 8.150 nan 0.000 0.448 74 V N -0.564 119.152 119.914 -0.330 0.000 2.488 74 V HA -0.114 4.006 4.120 0.000 0.000 0.246 74 V C 3.003 179.040 176.094 -0.095 0.000 1.046 74 V CA 1.575 63.788 62.300 -0.145 0.000 1.053 74 V CB -1.145 30.637 31.823 -0.069 0.000 0.679 74 V HN 0.612 nan 8.190 nan 0.000 0.458 75 A N 0.105 122.849 122.820 -0.126 0.000 1.902 75 A HA -0.160 4.160 4.320 0.000 0.000 0.217 75 A C 2.391 179.932 177.584 -0.073 0.000 1.181 75 A CA 2.156 54.134 52.037 -0.098 0.000 0.623 75 A CB -0.672 18.158 19.000 -0.283 0.000 0.818 75 A HN 0.328 nan 8.150 nan 0.000 0.443 76 V N -0.125 119.730 119.914 -0.098 0.000 2.307 76 V HA -0.202 3.918 4.120 0.000 0.000 0.245 76 V C 2.729 178.812 176.094 -0.018 0.000 1.045 76 V CA 2.310 64.582 62.300 -0.047 0.000 1.024 76 V CB -0.809 31.008 31.823 -0.010 0.000 0.651 76 V HN 0.554 nan 8.190 nan 0.000 0.449 77 S N -0.440 115.251 115.700 -0.014 0.000 2.419 77 S HA -0.185 4.285 4.470 0.000 0.000 0.233 77 S C 2.183 176.788 174.600 0.008 0.000 1.016 77 S CA 1.549 59.771 58.200 0.038 0.000 0.974 77 S CB -0.291 62.948 63.200 0.066 0.000 0.786 77 S HN 0.590 nan 8.310 nan 0.000 0.492 78 S N 1.282 116.967 115.700 -0.025 0.000 2.371 78 S HA 0.038 4.508 4.470 0.000 0.000 0.224 78 S C 1.759 176.224 174.600 -0.225 0.000 1.029 78 S CA 0.706 58.869 58.200 -0.061 0.000 0.978 78 S CB -0.320 62.882 63.200 0.002 0.000 0.833 78 S HN 0.450 nan 8.310 nan 0.000 0.466 79 I N 2.083 122.562 120.570 -0.150 0.000 2.286 79 I HA -0.135 4.035 4.170 0.000 0.000 0.248 79 I C 1.674 177.645 176.117 -0.242 0.000 1.115 79 I CA 0.978 62.168 61.300 -0.183 0.000 1.392 79 I CB -0.255 37.707 38.000 -0.063 0.000 1.065 79 I HN 0.274 nan 8.210 nan 0.000 0.418 80 N N -0.427 118.196 118.700 -0.127 0.000 2.461 80 N HA -0.067 4.673 4.740 0.000 0.000 0.188 80 N C -0.167 175.380 175.510 0.061 0.000 1.134 80 N CA 0.422 53.458 53.050 -0.023 0.000 0.878 80 N CB -0.158 38.347 38.487 0.030 0.000 0.972 80 N HN 0.297 nan 8.380 nan 0.000 0.456 81 H N -1.168 117.948 119.070 0.077 0.000 2.748 81 H HA -0.179 4.378 4.556 0.000 0.000 0.322 81 H C -0.155 175.245 175.328 0.121 0.000 1.208 81 H CA 0.376 56.477 56.048 0.089 0.000 1.151 81 H CB -1.935 27.868 29.762 0.068 0.000 1.505 81 H HN 0.233 nan 8.280 nan 0.000 0.429 82 C N 1.934 121.358 119.300 0.207 0.000 2.246 82 C HA 0.213 4.673 4.460 0.000 0.000 0.329 82 C C 2.023 177.176 174.990 0.271 0.000 1.221 82 C CA -0.601 58.553 59.018 0.228 0.000 1.697 82 C CB -0.985 26.875 27.740 0.201 0.000 2.312 82 C HN 0.592 nan 8.230 nan 0.000 0.509 83 Y N 5.138 125.537 120.300 0.165 0.000 2.145 83 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 83 Y C 1.809 177.797 175.900 0.148 0.000 1.145 83 Y CA 2.538 60.727 58.100 0.148 0.000 1.148 83 Y CB -1.024 37.520 38.460 0.139 0.000 0.981 83 Y HN 0.847 nan 8.280 nan 0.000 0.507 84 Y N -0.149 120.122 120.300 -0.050 0.000 2.070 84 Y HA -0.324 4.226 4.550 0.000 0.000 0.280 84 Y C 2.679 178.521 175.900 -0.098 0.000 1.148 84 Y CA 2.387 60.395 58.100 -0.153 0.000 1.125 84 Y CB -0.901 37.555 38.460 -0.006 0.000 0.975 84 Y HN 0.238 nan 8.280 nan 0.000 0.492 85 C N -0.219 119.253 119.300 0.288 0.000 2.457 85 C HA -0.063 4.397 4.460 0.000 0.000 0.278 85 C C 2.754 177.829 174.990 0.142 0.000 1.309 85 C CA 0.635 59.879 59.018 0.376 0.000 1.735 85 C CB -1.381 26.663 27.740 0.506 0.000 1.992 85 C HN 0.574 nan 8.230 nan 0.000 0.493 86 L N 0.608 121.875 121.223 0.073 0.000 2.131 86 L HA -0.137 4.203 4.340 0.000 0.000 0.210 86 L C 2.642 179.465 176.870 -0.078 0.000 1.092 86 L CA 1.473 56.332 54.840 0.032 0.000 0.759 86 L CB -0.829 41.289 42.059 0.098 0.000 0.903 86 L HN 0.391 nan 8.230 nan 0.000 0.435 87 T N -0.398 114.020 114.554 -0.228 0.000 2.732 87 T HA -0.075 4.275 4.350 0.000 0.000 0.261 87 T C 2.009 176.348 174.700 -0.602 0.000 1.040 87 T CA 1.235 63.113 62.100 -0.369 0.000 1.145 87 T CB -0.173 68.342 68.868 -0.589 0.000 0.866 87 T HN 0.408 nan 8.240 nan 0.000 0.427 88 A N 1.370 123.661 122.820 -0.883 0.000 1.873 88 A HA -0.122 4.198 4.320 0.000 0.000 0.215 88 A C 2.088 179.127 177.584 -0.908 0.000 1.186 88 A CA 1.185 52.400 52.037 -1.371 0.000 0.616 88 A CB -0.690 17.566 19.000 -1.240 0.000 0.823 88 A HN 0.561 nan 8.150 nan 0.000 0.442 89 H N -0.934 117.967 119.070 -0.281 0.000 2.525 89 H HA 0.034 4.590 4.556 0.000 0.000 0.275 89 H C 2.370 177.614 175.328 -0.140 0.000 0.984 89 H CA 0.811 56.765 56.048 -0.157 0.000 1.264 89 H CB -0.372 29.302 29.762 -0.147 0.000 1.432 89 H HN 0.511 nan 8.280 nan 0.000 0.549 90 G N 1.095 109.850 108.800 -0.076 0.000 2.433 90 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 90 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 90 G C 2.002 176.871 174.900 -0.052 0.000 1.186 90 G CA 1.206 46.279 45.100 -0.045 0.000 0.779 90 G HN 0.449 nan 8.290 nan 0.000 0.543 91 A N 1.297 124.051 122.820 -0.111 0.000 1.903 91 A HA 0.077 4.397 4.320 0.000 0.000 0.219 91 A C 2.832 180.397 177.584 -0.032 0.000 1.191 91 A CA 2.756 54.757 52.037 -0.061 0.000 0.638 91 A CB -0.937 18.027 19.000 -0.060 0.000 0.823 91 A HN 0.913 nan 8.150 nan 0.000 0.451 92 A N -0.852 121.930 122.820 -0.064 0.000 1.902 92 A HA 0.014 4.334 4.320 0.000 0.000 0.217 92 A C 2.246 179.842 177.584 0.019 0.000 1.181 92 A CA 1.760 53.798 52.037 0.003 0.000 0.623 92 A CB -0.989 18.034 19.000 0.038 0.000 0.818 92 A HN 0.435 nan 8.150 nan 0.000 0.443 93 V N 0.210 120.130 119.914 0.011 0.000 2.332 93 V HA -0.301 3.819 4.120 0.000 0.000 0.248 93 V C 2.677 178.781 176.094 0.016 0.000 1.055 93 V CA 2.340 64.648 62.300 0.013 0.000 1.038 93 V CB -0.822 31.005 31.823 0.006 0.000 0.651 93 V HN 0.533 nan 8.190 nan 0.000 0.450 94 R N -0.460 120.049 120.500 0.015 0.000 2.081 94 R HA -0.217 4.123 4.340 0.000 0.000 0.235 94 R C 2.377 178.690 176.300 0.022 0.000 1.131 94 R CA 1.760 57.872 56.100 0.020 0.000 0.960 94 R CB -0.304 30.009 30.300 0.022 0.000 0.856 94 R HN 0.489 nan 8.270 nan 0.000 0.436 95 Q N 0.996 120.810 119.800 0.024 0.000 2.049 95 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 95 Q C 1.982 177.998 176.000 0.026 0.000 0.971 95 Q CA 1.302 57.121 55.803 0.027 0.000 0.833 95 Q CB -0.049 28.710 28.738 0.034 0.000 0.896 95 Q HN 0.287 nan 8.270 nan 0.000 0.434 96 L N 0.034 121.273 121.223 0.027 0.000 2.056 96 L HA -0.107 4.233 4.340 0.000 0.000 0.207 96 L C 2.470 179.353 176.870 0.021 0.000 1.078 96 L CA 1.460 56.315 54.840 0.026 0.000 0.749 96 L CB -0.576 41.500 42.059 0.028 0.000 0.901 96 L HN 0.360 nan 8.230 nan 0.000 0.433 97 S N -0.767 114.945 115.700 0.020 0.000 2.470 97 S HA 0.054 4.524 4.470 0.000 0.000 0.225 97 S C 1.653 176.263 174.600 0.018 0.000 1.006 97 S CA 0.528 58.739 58.200 0.019 0.000 0.934 97 S CB 0.267 63.478 63.200 0.019 0.000 0.778 97 S HN 0.535 nan 8.310 nan 0.000 0.517 98 G N 0.925 109.736 108.800 0.019 0.000 2.155 98 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 98 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 98 G C -0.225 174.686 174.900 0.018 0.000 0.983 98 G CA 0.369 45.479 45.100 0.018 0.000 0.676 98 G HN 0.695 nan 8.290 nan 0.000 0.528 99 D N -0.554 119.858 120.400 0.020 0.000 2.375 99 D HA 0.509 5.149 4.640 0.000 0.000 0.259 99 D C -0.854 175.460 176.300 0.023 0.000 1.235 99 D CA -2.016 51.996 54.000 0.020 0.000 0.924 99 D CB 1.263 42.075 40.800 0.021 0.000 1.143 99 D HN 0.035 nan 8.370 nan 0.000 0.529 100 P HA -0.175 nan 4.420 nan 0.000 0.217 100 P C 1.144 178.461 177.300 0.028 0.000 1.151 100 P CA 1.523 64.639 63.100 0.026 0.000 0.849 100 P CB 0.334 32.049 31.700 0.026 0.000 0.787 101 A N -0.940 121.896 122.820 0.026 0.000 1.933 101 A HA -0.188 4.132 4.320 0.000 0.000 0.218 101 A C 2.141 179.743 177.584 0.031 0.000 1.175 101 A CA 1.492 53.545 52.037 0.027 0.000 0.628 101 A CB -1.613 17.402 19.000 0.024 0.000 0.814 101 A HN 0.170 nan 8.150 nan 0.000 0.444 102 L N 0.138 121.380 121.223 0.031 0.000 2.017 102 L HA -0.032 4.308 4.340 0.000 0.000 0.208 102 L C 2.432 179.325 176.870 0.037 0.000 1.073 102 L CA 2.383 57.244 54.840 0.035 0.000 0.745 102 L CB -1.142 40.936 42.059 0.032 0.000 0.894 102 L HN 0.309 nan 8.230 nan 0.000 0.432 103 G N -0.699 108.119 108.800 0.031 0.000 2.491 103 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 103 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 103 G C 0.874 175.797 174.900 0.038 0.000 1.180 103 G CA 0.511 45.629 45.100 0.029 0.000 0.774 103 G HN 0.429 nan 8.290 nan 0.000 0.562 110 F N 2.665 122.616 119.950 0.001 0.000 2.307 110 F HA 0.089 4.616 4.527 0.000 0.000 0.301 110 F C 1.512 177.317 175.800 0.009 0.000 1.076 110 F CA 0.751 58.754 58.000 0.004 0.000 1.383 110 F CB -0.064 38.937 39.000 0.001 0.000 1.055 110 F HN 0.304 nan 8.300 nan 0.000 0.526 111 R N 0.670 120.744 120.500 -0.710 0.000 2.357 111 R HA 0.135 4.475 4.340 0.000 0.000 0.202 111 R C 1.859 178.057 176.300 -0.169 0.000 1.047 111 R CA 0.546 56.376 56.100 -0.449 0.000 1.034 111 R CB -0.346 29.640 30.300 -0.523 0.000 0.875 111 R HN 0.475 nan 8.270 nan 0.000 0.473 112 A N 0.032 122.788 122.820 -0.107 0.000 2.308 112 A HA 0.273 4.593 4.320 0.000 0.000 0.217 112 A C 1.709 179.295 177.584 0.003 0.000 1.216 112 A CA 0.419 52.432 52.037 -0.040 0.000 0.864 112 A CB 0.255 19.237 19.000 -0.030 0.000 0.902 112 A HN 0.273 nan 8.150 nan 0.000 0.499 113 A N -0.683 122.157 122.820 0.034 0.000 2.238 113 A HA 0.314 4.634 4.320 0.000 0.000 0.210 113 A C 0.356 177.972 177.584 0.053 0.000 1.179 113 A CA 0.605 52.678 52.037 0.059 0.000 0.827 113 A CB -0.043 19.016 19.000 0.099 0.000 0.856 113 A HN 0.337 nan 8.150 nan 0.000 0.488 114 D N -0.749 119.679 120.400 0.046 0.000 2.775 114 D HA -0.127 4.513 4.640 0.000 0.000 0.235 114 D C -0.254 176.075 176.300 0.049 0.000 1.120 114 D CA 0.699 54.722 54.000 0.039 0.000 0.708 114 D CB -1.756 39.060 40.800 0.028 0.000 1.084 114 D HN 0.468 nan 8.370 nan 0.000 0.434 115 L N 0.216 121.481 121.223 0.070 0.000 2.466 115 L HA 0.266 4.606 4.340 0.000 0.000 0.257 115 L C 1.595 178.500 176.870 0.057 0.000 1.189 115 L CA -0.459 54.425 54.840 0.073 0.000 0.813 115 L CB 0.569 42.695 42.059 0.111 0.000 1.118 115 L HN 0.097 nan 8.230 nan 0.000 0.471 116 S N 0.050 115.778 115.700 0.047 0.000 2.600 116 S HA 0.187 4.657 4.470 0.000 0.000 0.265 116 S C -1.920 172.706 174.600 0.043 0.000 1.325 116 S CA -1.046 57.172 58.200 0.032 0.000 1.002 116 S CB 0.777 63.986 63.200 0.013 0.000 0.921 116 S HN 0.397 nan 8.310 nan 0.000 0.554 117 P HA -0.186 nan 4.420 nan 0.000 0.216 117 P C 1.709 179.036 177.300 0.044 0.000 1.154 117 P CA 1.356 64.477 63.100 0.034 0.000 0.865 117 P CB -0.022 31.684 31.700 0.009 0.000 0.789 118 R N 0.027 120.530 120.500 0.005 0.000 2.073 118 R HA -0.189 4.152 4.340 0.000 0.000 0.234 118 R C 2.150 178.543 176.300 0.156 0.000 1.134 118 R CA 1.802 57.898 56.100 -0.005 0.000 0.952 118 R CB -0.530 29.684 30.300 -0.144 0.000 0.850 118 R HN 0.220 nan 8.270 nan 0.000 0.433 119 Q N -0.620 119.245 119.800 0.108 0.000 2.119 119 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 119 Q C 2.036 178.095 176.000 0.098 0.000 0.972 119 Q CA 2.064 57.932 55.803 0.108 0.000 0.847 119 Q CB 0.093 28.875 28.738 0.073 0.000 0.903 119 Q HN 0.381 nan 8.270 nan 0.000 0.433 120 T N 1.344 115.971 114.554 0.122 0.000 2.652 120 T HA -0.112 4.238 4.350 0.000 0.000 0.267 120 T C 1.021 175.809 174.700 0.147 0.000 1.039 120 T CA 0.854 63.050 62.100 0.161 0.000 1.153 120 T CB -0.427 68.536 68.868 0.159 0.000 0.863 120 T HN 0.419 nan 8.240 nan 0.000 0.428 124 E N 0.754 120.932 120.200 -0.036 0.000 2.085 124 E HA -0.201 4.149 4.350 0.000 0.000 0.194 124 E C 1.779 178.438 176.600 0.098 0.000 0.994 124 E CA 1.970 58.444 56.400 0.124 0.000 0.801 124 E CB -0.079 29.732 29.700 0.184 0.000 0.743 124 E HN 0.412 nan 8.360 nan 0.000 0.453 125 F N 1.536 121.458 119.950 -0.047 0.000 2.134 125 F HA -0.147 4.380 4.527 0.000 0.000 0.299 125 F C 2.319 178.069 175.800 -0.084 0.000 1.097 125 F CA 1.474 59.438 58.000 -0.061 0.000 1.264 125 F CB -0.251 38.695 39.000 -0.091 0.000 1.001 125 F HN -0.032 nan 8.300 nan 0.000 0.479 126 A N -0.163 122.673 122.820 0.025 0.000 1.940 126 A HA -0.145 4.176 4.320 0.000 0.000 0.219 126 A C 2.299 179.798 177.584 -0.141 0.000 1.176 126 A CA 1.944 53.929 52.037 -0.087 0.000 0.631 126 A CB -1.403 17.544 19.000 -0.089 0.000 0.814 126 A HN 0.291 nan 8.150 nan 0.000 0.446 127 V N 0.032 119.881 119.914 -0.108 0.000 2.295 127 V HA -0.279 3.841 4.120 0.000 0.000 0.246 127 V C 2.550 178.594 176.094 -0.084 0.000 1.049 127 V CA 2.463 64.736 62.300 -0.045 0.000 1.024 127 V CB -0.600 31.274 31.823 0.085 0.000 0.648 127 V HN 0.678 nan 8.190 nan 0.000 0.447 128 K N -0.557 119.759 120.400 -0.140 0.000 2.057 128 K HA -0.166 4.154 4.320 0.000 0.000 0.206 128 K C 2.139 178.590 176.600 -0.248 0.000 1.050 128 K CA 1.266 57.446 56.287 -0.178 0.000 0.935 128 K CB -0.224 32.160 32.500 -0.194 0.000 0.715 128 K HN 0.269 nan 8.250 nan 0.000 0.439 129 L N 1.245 122.231 121.223 -0.395 0.000 2.079 129 L HA -0.167 4.173 4.340 0.000 0.000 0.210 129 L C 1.930 178.691 176.870 -0.182 0.000 1.081 129 L CA 1.921 56.554 54.840 -0.346 0.000 0.752 129 L CB -0.768 41.038 42.059 -0.421 0.000 0.896 129 L HN 0.223 nan 8.230 nan 0.000 0.433 130 T N -1.134 113.335 114.554 -0.140 0.000 2.812 130 T HA -0.109 4.241 4.350 0.000 0.000 0.264 130 T C 1.685 176.347 174.700 -0.062 0.000 1.042 130 T CA 1.560 63.612 62.100 -0.080 0.000 1.140 130 T CB -0.048 68.785 68.868 -0.059 0.000 0.870 130 T HN 0.436 nan 8.240 nan 0.000 0.445 131 E N 1.075 121.237 120.200 -0.063 0.000 2.140 131 E HA 0.008 4.358 4.350 0.000 0.000 0.191 131 E C 0.652 177.226 176.600 -0.044 0.000 0.973 131 E CA 0.577 56.953 56.400 -0.041 0.000 0.829 131 E CB 0.288 29.971 29.700 -0.028 0.000 0.781 131 E HN 0.656 nan 8.360 nan 0.000 0.466 132 E N 0.100 120.262 120.200 -0.065 0.000 3.011 132 E HA 0.124 4.474 4.350 0.000 0.000 0.315 132 E C -2.492 174.060 176.600 -0.080 0.000 1.176 132 E CA -1.259 55.106 56.400 -0.058 0.000 0.819 132 E CB 1.088 30.763 29.700 -0.043 0.000 1.508 132 E HN -0.051 nan 8.360 nan 0.000 0.381 133 P HA -0.149 nan 4.420 nan 0.000 0.221 133 P C 1.396 178.655 177.300 -0.067 0.000 1.150 133 P CA 1.221 64.262 63.100 -0.098 0.000 0.800 133 P CB 0.283 31.931 31.700 -0.087 0.000 0.787 134 A N 0.975 123.767 122.820 -0.046 0.000 2.032 134 A HA -0.173 4.147 4.320 0.000 0.000 0.221 134 A C 1.998 179.566 177.584 -0.027 0.000 1.165 134 A CA 1.490 53.508 52.037 -0.030 0.000 0.645 134 A CB -0.960 18.027 19.000 -0.022 0.000 0.807 134 A HN 0.229 nan 8.150 nan 0.000 0.453 135 K N -0.314 120.065 120.400 -0.036 0.000 2.410 135 K HA 0.236 4.556 4.320 0.000 0.000 0.200 135 K C -0.392 176.190 176.600 -0.031 0.000 1.023 135 K CA -0.314 55.956 56.287 -0.028 0.000 1.149 135 K CB 0.285 32.769 32.500 -0.026 0.000 0.859 135 K HN 0.342 nan 8.250 nan 0.000 0.514 136 I N 2.939 123.483 120.570 -0.044 0.000 2.556 136 I HA 0.014 4.184 4.170 0.000 0.000 0.284 136 I C 0.613 176.738 176.117 0.014 0.000 1.114 136 I CA 0.156 61.438 61.300 -0.031 0.000 1.418 136 I CB 0.295 38.260 38.000 -0.059 0.000 1.394 136 I HN -0.161 nan 8.210 nan 0.000 0.552 137 V N 3.165 123.103 119.914 0.041 0.000 3.182 137 V HA 0.497 4.617 4.120 0.000 0.000 0.308 137 V C 0.844 176.978 176.094 0.068 0.000 1.240 137 V CA -0.775 61.552 62.300 0.046 0.000 1.063 137 V CB 1.762 33.605 31.823 0.033 0.000 1.076 137 V HN 0.630 nan 8.190 nan 0.000 0.446 138 E N 1.715 121.949 120.200 0.055 0.000 2.118 138 E HA -0.131 4.219 4.350 0.000 0.000 0.195 138 E C 1.866 178.504 176.600 0.062 0.000 0.992 138 E CA 2.574 59.008 56.400 0.057 0.000 0.804 138 E CB -0.632 29.093 29.700 0.042 0.000 0.741 138 E HN 1.064 nan 8.360 nan 0.000 0.458 139 A N 0.693 123.547 122.820 0.057 0.000 2.024 139 A HA -0.216 4.104 4.320 0.000 0.000 0.220 139 A C 1.745 179.379 177.584 0.082 0.000 1.164 139 A CA 1.883 53.955 52.037 0.059 0.000 0.643 139 A CB -0.566 18.464 19.000 0.049 0.000 0.806 139 A HN 0.317 nan 8.150 nan 0.000 0.451 140 D N -0.524 119.945 120.400 0.115 0.000 2.123 140 D HA -0.082 4.558 4.640 0.000 0.000 0.200 140 D C 2.181 178.586 176.300 0.174 0.000 0.976 140 D CA 1.026 55.144 54.000 0.197 0.000 0.831 140 D CB -0.306 40.656 40.800 0.270 0.000 0.974 140 D HN 0.466 nan 8.370 nan 0.000 0.469 141 R N 0.910 121.479 120.500 0.115 0.000 2.075 141 R HA 0.013 4.353 4.340 0.000 0.000 0.232 141 R C 2.361 178.666 176.300 0.007 0.000 1.126 141 R CA 1.113 57.214 56.100 0.003 0.000 0.963 141 R CB -0.244 30.067 30.300 0.019 0.000 0.858 141 R HN 0.068 nan 8.270 nan 0.000 0.435 142 A N 1.309 124.152 122.820 0.039 0.000 1.940 142 A HA -0.160 4.160 4.320 0.000 0.000 0.219 142 A C 2.358 179.969 177.584 0.044 0.000 1.176 142 A CA 1.799 53.858 52.037 0.037 0.000 0.631 142 A CB -0.671 18.352 19.000 0.039 0.000 0.814 142 A HN 0.409 nan 8.150 nan 0.000 0.446 143 A N -0.442 122.413 122.820 0.058 0.000 1.933 143 A HA 0.002 4.322 4.320 0.000 0.000 0.218 143 A C 2.158 179.790 177.584 0.081 0.000 1.175 143 A CA 1.402 53.481 52.037 0.070 0.000 0.628 143 A CB -0.513 18.542 19.000 0.092 0.000 0.814 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 L N -1.014 120.242 121.223 0.055 0.000 2.056 144 L HA -0.178 4.162 4.340 0.000 0.000 0.207 144 L C 2.885 179.866 176.870 0.185 0.000 1.078 144 L CA 1.288 56.192 54.840 0.106 0.000 0.749 144 L CB -0.491 41.482 42.059 -0.143 0.000 0.901 144 L HN 0.380 nan 8.230 nan 0.000 0.433 145 R N 0.307 120.859 120.500 0.086 0.000 2.081 145 R HA -0.174 4.166 4.340 0.000 0.000 0.235 145 R C 2.221 178.542 176.300 0.034 0.000 1.131 145 R CA 1.206 57.345 56.100 0.065 0.000 0.960 145 R CB -0.351 29.971 30.300 0.036 0.000 0.856 145 R HN 0.337 nan 8.270 nan 0.000 0.436 146 K N 0.371 120.791 120.400 0.034 0.000 2.281 146 K HA -0.096 4.224 4.320 0.000 0.000 0.203 146 K C 1.699 178.295 176.600 -0.006 0.000 1.046 146 K CA 1.276 57.571 56.287 0.015 0.000 0.938 146 K CB -0.006 32.510 32.500 0.026 0.000 0.737 146 K HN 0.169 nan 8.250 nan 0.000 0.458 147 A N -0.040 122.782 122.820 0.003 0.000 2.307 147 A HA 0.253 4.573 4.320 0.000 0.000 0.218 147 A C 1.207 178.624 177.584 -0.278 0.000 1.228 147 A CA 0.680 52.671 52.037 -0.077 0.000 0.857 147 A CB 0.025 19.041 19.000 0.026 0.000 0.897 147 A HN 0.379 nan 8.150 nan 0.000 0.495 148 G N -1.762 106.916 108.800 -0.204 0.000 2.159 148 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 148 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 148 G C -0.103 174.642 174.900 -0.258 0.000 0.986 148 G CA -0.133 44.824 45.100 -0.239 0.000 0.651 148 G HN 0.266 nan 8.290 nan 0.000 0.523 149 F N 2.648 122.573 119.950 -0.042 0.000 2.443 149 F HA 0.540 5.068 4.527 0.000 0.000 0.353 149 F C 1.463 177.238 175.800 -0.041 0.000 1.101 149 F CA 0.035 58.005 58.000 -0.049 0.000 1.226 149 F CB 1.142 40.093 39.000 -0.081 0.000 1.140 149 F HN 0.281 nan 8.300 nan 0.000 0.557 150 S N 0.860 116.655 115.700 0.160 0.000 2.634 150 S HA 0.141 4.611 4.470 0.000 0.000 0.261 150 S C 0.648 175.295 174.600 0.079 0.000 1.271 150 S CA -0.709 57.541 58.200 0.084 0.000 0.985 150 S CB 0.870 64.105 63.200 0.059 0.000 0.968 150 S HN 0.575 nan 8.310 nan 0.000 0.568 151 D N 0.270 120.699 120.400 0.049 0.000 2.219 151 D HA -0.022 4.618 4.640 0.000 0.000 0.205 151 D C 1.945 178.290 176.300 0.075 0.000 0.970 151 D CA 0.826 54.856 54.000 0.050 0.000 0.851 151 D CB -0.266 40.558 40.800 0.039 0.000 0.943 151 D HN 0.553 nan 8.370 nan 0.000 0.488 152 R N 1.116 121.648 120.500 0.055 0.000 2.092 152 R HA -0.083 4.257 4.340 0.000 0.000 0.231 152 R C 1.124 177.492 176.300 0.113 0.000 1.119 152 R CA 1.319 57.456 56.100 0.061 0.000 0.970 152 R CB -0.472 29.825 30.300 -0.005 0.000 0.864 152 R HN 0.002 nan 8.270 nan 0.000 0.440 153 D N 0.121 120.574 120.400 0.088 0.000 2.117 153 D HA -0.118 4.522 4.640 0.000 0.000 0.197 153 D C 1.936 178.194 176.300 -0.071 0.000 0.987 153 D CA 1.576 55.616 54.000 0.068 0.000 0.829 153 D CB -0.144 40.793 40.800 0.228 0.000 0.961 153 D HN 0.315 nan 8.370 nan 0.000 0.460 154 I N 0.337 120.860 120.570 -0.078 0.000 2.179 154 I HA -0.230 3.940 4.170 0.000 0.000 0.242 154 I C 2.546 178.607 176.117 -0.093 0.000 1.088 154 I CA 0.765 61.936 61.300 -0.215 0.000 1.357 154 I CB -0.260 37.625 38.000 -0.191 0.000 1.051 154 I HN 0.176 nan 8.210 nan 0.000 0.409 155 W N 2.730 123.963 121.300 -0.112 0.000 2.304 155 W HA -0.294 4.366 4.660 0.000 0.000 0.315 155 W C 1.945 178.423 176.519 -0.068 0.000 1.233 155 W CA 2.188 59.493 57.345 -0.065 0.000 1.261 155 W CB -0.395 29.037 29.460 -0.046 0.000 1.150 155 W HN 0.250 nan 8.180 nan 0.000 0.494 156 D N 0.164 120.666 120.400 0.169 0.000 2.117 156 D HA -0.138 4.502 4.640 0.000 0.000 0.198 156 D C 2.197 178.449 176.300 -0.081 0.000 0.982 156 D CA 1.735 55.778 54.000 0.072 0.000 0.828 156 D CB -0.667 40.182 40.800 0.081 0.000 0.967 156 D HN 0.248 nan 8.370 nan 0.000 0.464 157 I N 1.110 121.586 120.570 -0.157 0.000 2.179 157 I HA -0.248 3.922 4.170 0.000 0.000 0.242 157 I C 2.458 178.533 176.117 -0.070 0.000 1.088 157 I CA 1.065 62.258 61.300 -0.178 0.000 1.357 157 I CB -0.217 37.568 38.000 -0.357 0.000 1.051 157 I HN -0.077 nan 8.210 nan 0.000 0.409 158 A N 0.084 122.859 122.820 -0.075 0.000 1.877 158 A HA -0.191 4.129 4.320 0.000 0.000 0.216 158 A C 2.497 179.999 177.584 -0.136 0.000 1.186 158 A CA 2.204 54.236 52.037 -0.008 0.000 0.620 158 A CB -0.758 18.197 19.000 -0.076 0.000 0.822 158 A HN 0.376 nan 8.150 nan 0.000 0.443 159 S N -0.343 115.191 115.700 -0.277 0.000 2.356 159 S HA -0.133 4.337 4.470 0.000 0.000 0.223 159 S C 2.087 176.655 174.600 -0.053 0.000 1.032 159 S CA 1.846 59.898 58.200 -0.248 0.000 1.005 159 S CB -0.601 62.391 63.200 -0.346 0.000 0.867 159 S HN 0.720 nan 8.310 nan 0.000 0.449 160 T N 2.532 117.071 114.554 -0.025 0.000 2.674 160 T HA -0.066 4.284 4.350 0.000 0.000 0.265 160 T C 2.161 176.990 174.700 0.214 0.000 1.039 160 T CA 1.322 63.480 62.100 0.097 0.000 1.150 160 T CB -0.601 68.288 68.868 0.035 0.000 0.864 160 T HN 0.459 nan 8.240 nan 0.000 0.427 161 A N 1.438 124.314 122.820 0.093 0.000 1.902 161 A HA 0.168 4.488 4.320 0.000 0.000 0.217 161 A C 2.638 180.271 177.584 0.082 0.000 1.181 161 A CA 1.843 53.930 52.037 0.083 0.000 0.623 161 A CB -1.086 17.924 19.000 0.016 0.000 0.818 161 A HN 0.518 nan 8.150 nan 0.000 0.443 162 A N -1.318 121.523 122.820 0.034 0.000 1.898 162 A HA -0.004 4.316 4.320 0.000 0.000 0.216 162 A C 2.031 179.634 177.584 0.032 0.000 1.181 162 A CA 1.482 53.519 52.037 0.001 0.000 0.620 162 A CB -0.701 18.266 19.000 -0.055 0.000 0.819 162 A HN 0.660 nan 8.150 nan 0.000 0.442 163 F N -0.511 119.388 119.950 -0.086 0.000 2.161 163 F HA -0.142 4.385 4.527 0.000 0.000 0.300 163 F C 1.692 177.332 175.800 -0.268 0.000 1.089 163 F CA 1.576 59.465 58.000 -0.184 0.000 1.282 163 F CB -0.268 38.571 39.000 -0.270 0.000 1.010 163 F HN 0.207 nan 8.300 nan 0.000 0.485 164 F N 0.221 120.174 119.950 0.005 0.000 2.558 164 F HA -0.021 4.506 4.527 0.000 0.000 0.298 164 F C 1.585 177.332 175.800 -0.089 0.000 1.119 164 F CA 0.287 58.245 58.000 -0.071 0.000 1.451 164 F CB -0.760 38.229 39.000 -0.018 0.000 1.091 164 F HN -0.144 nan 8.300 nan 0.000 0.563 168 N N 1.522 120.229 118.700 0.012 0.000 2.149 168 N HA -0.057 4.683 4.740 0.000 0.000 0.188 168 N C 1.729 177.262 175.510 0.038 0.000 1.019 168 N CA 1.105 54.202 53.050 0.078 0.000 0.857 168 N CB -0.055 38.487 38.487 0.092 0.000 0.997 168 N HN 0.309 nan 8.380 nan 0.000 0.426 169 R N 0.243 120.740 120.500 -0.005 0.000 2.100 169 R HA 0.051 4.391 4.340 0.000 0.000 0.220 169 R C 2.194 178.482 176.300 -0.021 0.000 1.091 169 R CA 0.397 56.493 56.100 -0.008 0.000 0.986 169 R CB -0.042 30.247 30.300 -0.018 0.000 0.888 169 R HN 0.036 nan 8.270 nan 0.000 0.444 170 V N 1.127 121.015 119.914 -0.044 0.000 2.261 170 V HA -0.252 3.868 4.120 0.000 0.000 0.246 170 V C 2.437 178.494 176.094 -0.061 0.000 1.047 170 V CA 2.087 64.352 62.300 -0.058 0.000 1.015 170 V CB -0.756 31.025 31.823 -0.070 0.000 0.642 170 V HN 0.389 nan 8.190 nan 0.000 0.446 171 A N 0.088 122.874 122.820 -0.056 0.000 1.883 171 A HA -0.191 4.129 4.320 0.000 0.000 0.217 171 A C 2.408 180.006 177.584 0.024 0.000 1.186 171 A CA 2.465 54.478 52.037 -0.041 0.000 0.624 171 A CB -0.884 18.124 19.000 0.012 0.000 0.822 171 A HN 0.602 nan 8.150 nan 0.000 0.444 172 A N -0.432 122.414 122.820 0.044 0.000 1.930 172 A HA 0.229 4.549 4.320 0.000 0.000 0.217 172 A C 2.499 180.100 177.584 0.029 0.000 1.175 172 A CA 1.918 53.990 52.037 0.058 0.000 0.627 172 A CB -0.978 18.061 19.000 0.063 0.000 0.815 172 A HN 1.063 nan 8.150 nan 0.000 0.443 173 A N 0.617 123.440 122.820 0.005 0.000 1.883 173 A HA -0.100 4.220 4.320 0.000 0.000 0.217 173 A C 2.025 179.600 177.584 -0.016 0.000 1.186 173 A CA 1.698 53.729 52.037 -0.009 0.000 0.624 173 A CB -0.654 18.332 19.000 -0.024 0.000 0.822 173 A HN 1.091 nan 8.150 nan 0.000 0.444 174 I N -4.861 115.693 120.570 -0.026 0.000 3.956 174 I HA 0.225 4.395 4.170 0.000 0.000 0.333 174 I C 0.158 176.270 176.117 -0.008 0.000 1.302 174 I CA 0.149 61.427 61.300 -0.036 0.000 1.122 174 I CB -0.103 37.853 38.000 -0.073 0.000 1.013 174 I HN 0.259 nan 8.210 nan 0.000 0.405 178 P HA 0.169 nan 4.420 nan 0.000 0.277 178 P C -0.758 176.514 177.300 -0.047 0.000 1.240 178 P CA -0.615 62.355 63.100 -0.218 0.000 0.798 178 P CB 0.611 31.869 31.700 -0.736 0.000 0.979 179 N N 1.071 119.752 118.700 -0.031 0.000 2.411 179 N HA -0.052 4.688 4.740 0.000 0.000 0.261 179 N C 0.922 176.313 175.510 -0.198 0.000 1.248 179 N CA 0.409 53.358 53.050 -0.167 0.000 0.885 179 N CB -0.386 37.849 38.487 -0.421 0.000 1.062 179 N HN 0.471 nan 8.380 nan 0.000 0.471 180 D N 1.754 122.110 120.400 -0.073 0.000 2.265 180 D HA -0.168 4.472 4.640 0.000 0.000 0.208 180 D C 0.688 176.970 176.300 -0.030 0.000 0.977 180 D CA 1.211 55.243 54.000 0.053 0.000 0.871 180 D CB 0.240 41.106 40.800 0.111 0.000 0.925 180 D HN 0.601 nan 8.370 nan 0.000 0.485 181 E N -1.248 118.841 120.200 -0.184 0.000 2.268 181 E HA -0.151 4.199 4.350 0.000 0.000 0.195 181 E C 1.378 177.848 176.600 -0.217 0.000 0.995 181 E CA 0.527 56.809 56.400 -0.197 0.000 0.836 181 E CB -0.170 29.372 29.700 -0.264 0.000 0.763 181 E HN 0.477 nan 8.360 nan 0.000 0.491 182 Y N 0.476 120.626 120.300 -0.250 0.000 2.224 182 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 182 Y C 2.230 177.993 175.900 -0.228 0.000 1.146 182 Y CA 1.268 59.196 58.100 -0.288 0.000 1.182 182 Y CB -0.467 37.732 38.460 -0.434 0.000 0.983 182 Y HN 0.252 nan 8.280 nan 0.000 0.524 183 H N -0.587 118.544 119.070 0.102 0.000 2.352 183 H HA -0.003 4.553 4.556 0.000 0.000 0.299 183 H C 1.448 176.805 175.328 0.048 0.000 1.097 183 H CA 0.931 57.020 56.048 0.069 0.000 1.311 183 H CB -0.695 29.106 29.762 0.066 0.000 1.377 183 H HN 0.291 nan 8.280 nan 0.000 0.504 187 R N 0.000 120.518 120.500 0.030 0.000 2.786 187 R HA 0.000 4.340 4.340 0.000 0.000 0.208 187 R CA 0.000 56.118 56.100 0.031 0.000 0.921 187 R CB 0.000 30.321 30.300 0.035 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535