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 1l8h_1_D DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.014 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.495 38.487 0.014 0.000 1.341 14 L N 1.758 122.993 121.223 0.021 0.000 2.322 14 L HA 0.570 4.724 4.340 -0.311 0.000 0.269 14 L C -0.440 176.453 176.870 0.039 0.000 1.012 14 L CA -0.980 53.874 54.840 0.024 0.000 0.815 14 L CB 1.378 43.451 42.059 0.023 0.000 1.295 14 L HN 0.401 nan 8.230 nan 0.000 0.438 15 L N 0.745 121.989 121.223 0.036 0.000 2.399 15 L HA 0.307 4.460 4.340 -0.311 0.000 0.265 15 L C -0.286 176.637 176.870 0.088 0.000 1.089 15 L CA -0.232 54.642 54.840 0.056 0.000 0.802 15 L CB 0.979 43.055 42.059 0.029 0.000 1.180 15 L HN 0.511 nan 8.230 nan 0.000 0.454 16 Y N 0.805 121.103 120.300 -0.004 0.000 2.359 16 Y HA 0.301 4.665 4.550 -0.309 0.000 0.330 16 Y C 0.172 176.069 175.900 -0.005 0.000 1.143 16 Y CA 0.408 58.506 58.100 -0.004 0.000 1.318 16 Y CB 1.035 39.493 38.460 -0.004 0.000 1.234 16 Y HN 0.620 nan 8.280 nan 0.000 0.522 17 T N 6.058 120.080 114.554 -0.886 0.000 3.097 17 T HA 0.267 4.431 4.350 -0.311 0.000 0.332 17 T C 0.067 174.329 174.700 -0.729 0.000 1.269 17 T CA -0.830 60.825 62.100 -0.742 0.000 1.076 17 T CB 1.042 69.728 68.868 -0.304 0.000 1.209 17 T HN 0.855 nan 8.240 nan 0.000 0.474 18 R N 2.204 122.371 120.500 -0.555 0.000 2.357 18 R HA 0.049 4.203 4.340 -0.311 0.000 0.202 18 R C 0.784 177.000 176.300 -0.140 0.000 1.047 18 R CA -0.028 55.918 56.100 -0.256 0.000 1.034 18 R CB -0.134 30.089 30.300 -0.128 0.000 0.875 18 R HN 0.378 nan 8.270 nan 0.000 0.473 19 N N 2.954 121.558 118.700 -0.159 0.000 2.423 19 N HA -0.090 4.464 4.740 -0.311 0.000 0.275 19 N C -0.161 175.315 175.510 -0.057 0.000 1.283 19 N CA 0.309 53.304 53.050 -0.091 0.000 0.932 19 N CB 0.527 38.960 38.487 -0.091 0.000 1.185 19 N HN 0.207 nan 8.380 nan 0.000 0.483 20 D N 2.602 122.982 120.400 -0.033 0.000 2.826 20 D HA -0.045 4.409 4.640 -0.311 0.000 0.247 20 D C 0.120 176.414 176.300 -0.010 0.000 1.238 20 D CA -0.267 53.726 54.000 -0.012 0.000 0.894 20 D CB -0.546 40.252 40.800 -0.004 0.000 1.100 20 D HN 0.120 nan 8.370 nan 0.000 0.453 21 V N -1.506 118.399 119.914 -0.016 0.000 2.472 21 V HA 0.439 4.373 4.120 -0.311 0.000 0.290 21 V C 0.612 176.703 176.094 -0.005 0.000 1.037 21 V CA -1.210 61.082 62.300 -0.012 0.000 0.908 21 V CB 0.966 32.778 31.823 -0.018 0.000 0.985 21 V HN 0.258 nan 8.190 nan 0.000 0.454 22 S N 1.585 117.284 115.700 -0.002 0.000 2.642 22 S HA -0.075 4.209 4.470 -0.311 0.000 0.308 22 S C 0.550 175.152 174.600 0.002 0.000 1.255 22 S CA 0.517 58.718 58.200 0.002 0.000 1.057 22 S CB -0.015 63.185 63.200 0.000 0.000 0.785 22 S HN 0.862 nan 8.310 nan 0.000 0.500 23 D N 2.317 122.722 120.400 0.008 0.000 2.265 23 D HA -0.081 4.373 4.640 -0.311 0.000 0.208 23 D C 1.959 178.262 176.300 0.005 0.000 0.977 23 D CA 1.450 55.456 54.000 0.010 0.000 0.871 23 D CB -0.281 40.529 40.800 0.017 0.000 0.925 23 D HN 0.615 nan 8.370 nan 0.000 0.485 24 S N 0.150 115.852 115.700 0.003 0.000 2.344 24 S HA -0.204 4.080 4.470 -0.311 0.000 0.217 24 S C 1.830 176.429 174.600 -0.003 0.000 1.033 24 S CA 1.227 59.427 58.200 0.001 0.000 1.017 24 S CB -0.132 63.068 63.200 0.000 0.000 0.941 24 S HN 0.209 nan 8.310 nan 0.000 0.430 25 E N 0.600 120.797 120.200 -0.005 0.000 2.072 25 E HA -0.107 4.057 4.350 -0.311 0.000 0.191 25 E C 2.354 178.948 176.600 -0.010 0.000 0.985 25 E CA 0.939 57.334 56.400 -0.008 0.000 0.801 25 E CB -0.086 29.608 29.700 -0.010 0.000 0.750 25 E HN 0.485 nan 8.360 nan 0.000 0.452 26 K N 1.042 121.436 120.400 -0.009 0.000 2.015 26 K HA -0.233 3.901 4.320 -0.311 0.000 0.216 26 K C 2.125 178.718 176.600 -0.010 0.000 1.052 26 K CA 1.703 57.983 56.287 -0.012 0.000 0.937 26 K CB -0.156 32.339 32.500 -0.009 0.000 0.719 26 K HN -0.012 nan 8.250 nan 0.000 0.446 27 K N 0.247 120.644 120.400 -0.005 0.000 2.063 27 K HA -0.151 3.982 4.320 -0.311 0.000 0.208 27 K C 2.232 178.829 176.600 -0.006 0.000 1.048 27 K CA 1.343 57.628 56.287 -0.004 0.000 0.928 27 K CB -0.194 32.306 32.500 0.000 0.000 0.713 27 K HN 0.191 nan 8.250 nan 0.000 0.442 28 A N 0.929 123.745 122.820 -0.007 0.000 1.877 28 A HA -0.169 3.964 4.320 -0.311 0.000 0.216 28 A C 2.277 179.854 177.584 -0.011 0.000 1.186 28 A CA 2.108 54.141 52.037 -0.008 0.000 0.620 28 A CB -1.024 17.972 19.000 -0.008 0.000 0.822 28 A HN 0.253 nan 8.150 nan 0.000 0.443 29 T N -0.104 114.442 114.554 -0.014 0.000 2.674 29 T HA -0.127 4.036 4.350 -0.311 0.000 0.265 29 T C 1.875 176.562 174.700 -0.021 0.000 1.039 29 T CA 1.666 63.754 62.100 -0.020 0.000 1.150 29 T CB -0.590 68.264 68.868 -0.023 0.000 0.864 29 T HN 0.146 nan 8.240 nan 0.000 0.427 30 V N 2.132 122.034 119.914 -0.019 0.000 2.527 30 V HA -0.208 3.726 4.120 -0.311 0.000 0.255 30 V C 2.591 178.675 176.094 -0.016 0.000 1.081 30 V CA 1.628 63.916 62.300 -0.019 0.000 1.092 30 V CB -0.652 31.162 31.823 -0.015 0.000 0.673 30 V HN 0.487 nan 8.190 nan 0.000 0.470 31 E N -0.237 119.955 120.200 -0.012 0.000 2.028 31 E HA -0.161 4.002 4.350 -0.311 0.000 0.190 31 E C 2.171 178.765 176.600 -0.010 0.000 0.984 31 E CA 0.999 57.394 56.400 -0.008 0.000 0.800 31 E CB -0.579 29.117 29.700 -0.005 0.000 0.758 31 E HN 0.483 nan 8.360 nan 0.000 0.448 32 L N 1.115 122.330 121.223 -0.014 0.000 2.012 32 L HA -0.174 3.980 4.340 -0.311 0.000 0.210 32 L C 2.219 179.075 176.870 -0.024 0.000 1.073 32 L CA 1.425 56.256 54.840 -0.016 0.000 0.748 32 L CB -0.798 41.250 42.059 -0.019 0.000 0.891 32 L HN 0.041 nan 8.230 nan 0.000 0.431 33 L N 0.091 121.293 121.223 -0.035 0.000 1.961 33 L HA -0.219 3.935 4.340 -0.311 0.000 0.210 33 L C 2.470 179.311 176.870 -0.048 0.000 1.072 33 L CA 1.760 56.567 54.840 -0.055 0.000 0.749 33 L CB -1.483 40.542 42.059 -0.055 0.000 0.889 33 L HN 0.406 nan 8.230 nan 0.000 0.432 34 N N -0.533 118.149 118.700 -0.030 0.000 2.258 34 N HA -0.229 4.325 4.740 -0.311 0.000 0.187 34 N C 2.039 177.546 175.510 -0.004 0.000 1.012 34 N CA 0.923 53.962 53.050 -0.018 0.000 0.870 34 N CB -0.061 38.420 38.487 -0.010 0.000 0.977 34 N HN 0.304 nan 8.380 nan 0.000 0.434 35 R N 0.670 121.170 120.500 -0.001 0.000 2.070 35 R HA -0.090 4.063 4.340 -0.311 0.000 0.233 35 R C 1.936 178.259 176.300 0.039 0.000 1.137 35 R CA 1.184 57.294 56.100 0.016 0.000 0.945 35 R CB 0.067 30.375 30.300 0.013 0.000 0.845 35 R HN 0.192 nan 8.270 nan 0.000 0.430 36 Q N 0.147 119.963 119.800 0.027 0.000 2.050 36 Q HA -0.134 4.019 4.340 -0.311 0.000 0.202 36 Q C 2.302 178.358 176.000 0.093 0.000 0.980 36 Q CA 1.568 57.415 55.803 0.074 0.000 0.840 36 Q CB -0.572 28.125 28.738 -0.068 0.000 0.898 36 Q HN 0.244 nan 8.270 nan 0.000 0.424 37 V N 1.963 121.863 119.914 -0.024 0.000 2.250 37 V HA -0.306 3.628 4.120 -0.311 0.000 0.250 37 V C 2.431 178.577 176.094 0.087 0.000 1.060 37 V CA 1.749 64.046 62.300 -0.004 0.000 1.030 37 V CB -0.776 31.032 31.823 -0.025 0.000 0.643 37 V HN 0.256 nan 8.190 nan 0.000 0.445 38 I N -0.159 120.451 120.570 0.067 0.000 2.069 38 I HA -0.365 3.619 4.170 -0.311 0.000 0.237 38 I C 2.581 178.751 176.117 0.089 0.000 1.053 38 I CA 2.353 63.692 61.300 0.065 0.000 1.311 38 I CB -1.554 36.473 38.000 0.045 0.000 1.030 38 I HN 0.483 nan 8.210 nan 0.000 0.398 39 Q N 0.267 120.133 119.800 0.110 0.000 2.077 39 Q HA -0.250 3.904 4.340 -0.311 0.000 0.206 39 Q C 2.400 178.445 176.000 0.075 0.000 0.989 39 Q CA 2.117 57.972 55.803 0.087 0.000 0.853 39 Q CB -0.189 28.614 28.738 0.109 0.000 0.907 39 Q HN 0.344 nan 8.270 nan 0.000 0.418 40 F N 0.462 120.382 119.950 -0.050 0.000 2.075 40 F HA -0.181 4.151 4.527 -0.326 0.000 0.297 40 F C 2.177 177.953 175.800 -0.040 0.000 1.113 40 F CA 1.181 59.149 58.000 -0.053 0.000 1.218 40 F CB -0.430 38.556 39.000 -0.024 0.000 0.984 40 F HN 0.105 nan 8.300 nan 0.000 0.472 41 I N -0.143 120.535 120.570 0.180 0.000 2.113 41 I HA -0.366 3.618 4.170 -0.311 0.000 0.242 41 I C 2.279 178.420 176.117 0.039 0.000 1.064 41 I CA 1.935 63.290 61.300 0.093 0.000 1.320 41 I CB -0.558 37.485 38.000 0.072 0.000 1.028 41 I HN 0.126 nan 8.210 nan 0.000 0.406 42 D N 1.040 121.456 120.400 0.026 0.000 2.087 42 D HA -0.225 4.228 4.640 -0.311 0.000 0.192 42 D C 2.052 178.323 176.300 -0.048 0.000 0.993 42 D CA 1.311 55.311 54.000 -0.000 0.000 0.828 42 D CB -0.230 40.574 40.800 0.006 0.000 0.968 42 D HN 0.134 nan 8.370 nan 0.000 0.448 43 L N 0.566 121.720 121.223 -0.113 0.000 2.151 43 L HA -0.242 3.912 4.340 -0.311 0.000 0.215 43 L C 2.337 179.108 176.870 -0.166 0.000 1.084 43 L CA 2.568 57.275 54.840 -0.221 0.000 0.764 43 L CB -1.019 40.765 42.059 -0.459 0.000 0.891 43 L HN 0.253 nan 8.230 nan 0.000 0.435 44 S N -1.286 114.355 115.700 -0.098 0.000 2.355 44 S HA -0.162 4.122 4.470 -0.311 0.000 0.222 44 S C 1.950 176.497 174.600 -0.089 0.000 1.031 44 S CA 1.328 59.492 58.200 -0.060 0.000 0.993 44 S CB -0.916 62.282 63.200 -0.003 0.000 0.859 44 S HN 0.403 nan 8.310 nan 0.000 0.453 45 L N 1.419 122.604 121.223 -0.062 0.000 2.131 45 L HA 0.006 4.159 4.340 -0.311 0.000 0.210 45 L C 2.512 179.311 176.870 -0.119 0.000 1.092 45 L CA 0.906 55.708 54.840 -0.063 0.000 0.759 45 L CB -0.732 41.332 42.059 0.009 0.000 0.903 45 L HN 0.292 nan 8.230 nan 0.000 0.435 46 I N -0.438 120.057 120.570 -0.125 0.000 2.226 46 I HA -0.246 3.738 4.170 -0.311 0.000 0.245 46 I C 2.426 178.351 176.117 -0.320 0.000 1.100 46 I CA 1.671 62.834 61.300 -0.229 0.000 1.374 46 I CB -1.752 36.153 38.000 -0.158 0.000 1.057 46 I HN 0.302 nan 8.210 nan 0.000 0.413 47 T N 0.964 115.409 114.554 -0.181 0.000 2.746 47 T HA -0.154 4.010 4.350 -0.311 0.000 0.267 47 T C 1.991 176.504 174.700 -0.311 0.000 1.039 47 T CA 1.063 63.072 62.100 -0.151 0.000 1.142 47 T CB -0.097 68.760 68.868 -0.018 0.000 0.866 47 T HN 0.146 nan 8.240 nan 0.000 0.444 48 K N 0.856 120.994 120.400 -0.437 0.000 2.097 48 K HA -0.053 4.081 4.320 -0.311 0.000 0.206 48 K C 2.486 178.597 176.600 -0.815 0.000 1.049 48 K CA 1.171 56.946 56.287 -0.853 0.000 0.933 48 K CB -0.418 31.453 32.500 -1.049 0.000 0.717 48 K HN 0.298 nan 8.250 nan 0.000 0.442 49 Q N 0.783 120.369 119.800 -0.358 0.000 2.002 49 Q HA -0.099 4.055 4.340 -0.311 0.000 0.204 49 Q C 1.884 177.858 176.000 -0.043 0.000 0.988 49 Q CA 2.368 58.164 55.803 -0.012 0.000 0.843 49 Q CB -0.550 28.158 28.738 -0.049 0.000 0.908 49 Q HN 0.231 nan 8.270 nan 0.000 0.420 50 A N -0.344 122.320 122.820 -0.260 0.000 1.865 50 A HA -0.271 3.862 4.320 -0.311 0.000 0.217 50 A C 2.054 179.491 177.584 -0.245 0.000 1.191 50 A CA 2.095 53.966 52.037 -0.275 0.000 0.623 50 A CB -1.410 17.476 19.000 -0.190 0.000 0.826 50 A HN 0.752 nan 8.150 nan 0.000 0.444 51 H N -1.329 117.560 119.070 -0.303 0.000 2.260 51 H HA -0.266 4.105 4.556 -0.308 0.000 0.288 51 H C 1.912 177.292 175.328 0.087 0.000 1.094 51 H CA 2.859 58.757 56.048 -0.250 0.000 1.197 51 H CB -0.402 29.032 29.762 -0.546 0.000 1.346 51 H HN 0.629 nan 8.280 nan 0.000 0.486 52 W N 0.727 122.031 121.300 0.007 0.000 2.355 52 W HA -0.062 4.417 4.660 -0.301 0.000 0.309 52 W C 0.908 177.440 176.519 0.022 0.000 1.206 52 W CA 0.967 58.315 57.345 0.004 0.000 1.284 52 W CB -0.895 28.607 29.460 0.071 0.000 1.145 52 W HN 0.322 nan 8.180 nan 0.000 0.502 53 N N 0.806 119.670 118.700 0.272 0.000 2.994 53 N HA 0.118 4.672 4.740 -0.311 0.000 0.306 53 N C -0.248 175.351 175.510 0.149 0.000 1.348 53 N CA 0.248 53.434 53.050 0.227 0.000 1.109 53 N CB -0.348 38.296 38.487 0.262 0.000 1.415 53 N HN 0.206 nan 8.380 nan 0.000 0.529 54 M N -1.332 118.336 119.600 0.112 0.000 2.327 54 M HA 0.566 4.859 4.480 -0.311 0.000 0.298 54 M C -0.897 175.505 176.300 0.170 0.000 1.065 54 M CA -0.739 54.647 55.300 0.143 0.000 0.916 54 M CB 2.618 35.226 32.600 0.014 0.000 1.630 54 M HN -0.201 nan 8.290 nan 0.000 0.442 55 R N 1.350 121.934 120.500 0.141 0.000 2.888 55 R HA 1.007 5.161 4.340 -0.311 0.000 0.264 55 R C -0.253 176.087 176.300 0.066 0.000 1.045 55 R CA -0.410 55.664 56.100 -0.043 0.000 0.962 55 R CB 2.401 32.642 30.300 -0.098 0.000 1.210 55 R HN 1.137 nan 8.270 nan 0.000 0.479 56 G N -0.033 108.777 108.800 0.018 0.000 2.306 56 G HA2 0.223 3.996 3.960 -0.311 0.000 0.262 56 G HA3 0.223 3.996 3.960 -0.311 0.000 0.262 56 G C -1.522 173.430 174.900 0.088 0.000 1.263 56 G CA -0.505 44.631 45.100 0.060 0.000 1.088 56 G HN 0.720 nan 8.290 nan 0.000 0.489 57 A N -0.526 122.341 122.820 0.077 0.000 2.354 57 A HA 0.660 4.793 4.320 -0.311 0.000 0.269 57 A C 1.086 178.718 177.584 0.081 0.000 1.109 57 A CA 1.300 53.377 52.037 0.068 0.000 0.800 57 A CB 0.292 19.316 19.000 0.039 0.000 1.045 57 A HN 2.507 nan 8.150 nan 0.000 0.489 58 N N -0.464 118.275 118.700 0.065 0.000 2.741 58 N HA -0.258 4.296 4.740 -0.311 0.000 0.251 58 N C 0.107 175.637 175.510 0.035 0.000 1.112 58 N CA 1.508 54.573 53.050 0.026 0.000 0.750 58 N CB -1.913 36.568 38.487 -0.009 0.000 1.119 58 N HN 0.827 nan 8.380 nan 0.000 0.561 59 F N 0.467 120.404 119.950 -0.022 0.000 2.026 59 F HA -0.131 4.212 4.527 -0.306 0.000 0.296 59 F C 2.080 177.879 175.800 -0.002 0.000 1.133 59 F CA 1.891 59.879 58.000 -0.019 0.000 1.188 59 F CB -0.707 38.266 39.000 -0.044 0.000 0.968 59 F HN 0.178 nan 8.300 nan 0.000 0.476 60 I N 1.399 121.617 120.570 -0.587 0.000 2.113 60 I HA -0.292 3.691 4.170 -0.311 0.000 0.242 60 I C 2.523 178.404 176.117 -0.394 0.000 1.064 60 I CA 1.746 62.652 61.300 -0.657 0.000 1.320 60 I CB -1.358 36.562 38.000 -0.134 0.000 1.028 60 I HN 0.360 nan 8.210 nan 0.000 0.406 61 A N -0.441 122.236 122.820 -0.240 0.000 1.859 61 A HA -0.233 3.900 4.320 -0.311 0.000 0.217 61 A C 2.407 179.838 177.584 -0.255 0.000 1.198 61 A CA 2.808 54.720 52.037 -0.208 0.000 0.629 61 A CB -1.461 17.441 19.000 -0.163 0.000 0.830 61 A HN 0.343 nan 8.150 nan 0.000 0.446 62 V N -0.071 119.698 119.914 -0.242 0.000 2.343 62 V HA -0.277 3.657 4.120 -0.311 0.000 0.247 62 V C 2.506 178.442 176.094 -0.263 0.000 1.051 62 V CA 2.152 64.310 62.300 -0.236 0.000 1.036 62 V CB -1.071 30.668 31.823 -0.141 0.000 0.654 62 V HN 0.814 nan 8.190 nan 0.000 0.451 63 H N 0.575 119.375 119.070 -0.449 0.000 2.353 63 H HA -0.203 4.168 4.556 -0.308 0.000 0.298 63 H C 2.282 177.503 175.328 -0.178 0.000 1.103 63 H CA 2.299 58.089 56.048 -0.430 0.000 1.293 63 H CB 0.261 29.398 29.762 -1.041 0.000 1.372 63 H HN 0.586 nan 8.280 nan 0.000 0.501 64 E N 0.246 120.260 120.200 -0.310 0.000 2.051 64 E HA -0.139 4.025 4.350 -0.311 0.000 0.189 64 E C 2.544 178.900 176.600 -0.407 0.000 0.979 64 E CA 0.628 56.843 56.400 -0.307 0.000 0.803 64 E CB -0.115 29.463 29.700 -0.203 0.000 0.761 64 E HN 0.441 nan 8.360 nan 0.000 0.451 65 M N 0.977 120.317 119.600 -0.434 0.000 2.089 65 M HA -0.249 4.045 4.480 -0.311 0.000 0.257 65 M C 1.894 177.579 176.300 -1.024 0.000 1.071 65 M CA 1.485 56.408 55.300 -0.627 0.000 1.096 65 M CB -0.018 32.246 32.600 -0.559 0.000 1.330 65 M HN 0.091 nan 8.290 nan 0.000 0.403 66 L N 0.870 121.614 121.223 -0.799 0.000 2.012 66 L HA -0.254 3.900 4.340 -0.311 0.000 0.210 66 L C 2.309 178.784 176.870 -0.657 0.000 1.073 66 L CA 2.016 56.414 54.840 -0.735 0.000 0.748 66 L CB -1.580 40.246 42.059 -0.388 0.000 0.891 66 L HN 0.415 nan 8.230 nan 0.000 0.431 67 D N -0.598 119.395 120.400 -0.677 0.000 2.158 67 D HA -0.176 4.278 4.640 -0.311 0.000 0.197 67 D C 2.083 178.135 176.300 -0.413 0.000 0.995 67 D CA 1.386 55.004 54.000 -0.637 0.000 0.846 67 D CB -0.012 40.400 40.800 -0.646 0.000 0.941 67 D HN 0.385 nan 8.370 nan 0.000 0.456 68 G N -0.169 108.364 108.800 -0.445 0.000 2.446 68 G HA2 -0.264 3.509 3.960 -0.311 0.000 0.217 68 G HA3 -0.264 3.509 3.960 -0.311 0.000 0.217 68 G C 1.485 176.287 174.900 -0.163 0.000 1.168 68 G CA 0.518 45.443 45.100 -0.290 0.000 0.771 68 G HN 0.192 nan 8.290 nan 0.000 0.551 69 F N 0.957 120.658 119.950 -0.415 0.000 2.069 69 F HA 0.010 4.384 4.527 -0.255 0.000 0.298 69 F C 2.633 178.357 175.800 -0.127 0.000 1.113 69 F CA 0.955 58.645 58.000 -0.516 0.000 1.214 69 F CB -1.189 37.444 39.000 -0.613 0.000 0.978 69 F HN 0.067 nan 8.300 nan 0.000 0.474 70 R N 0.293 120.812 120.500 0.032 0.000 2.134 70 R HA -0.231 3.923 4.340 -0.311 0.000 0.248 70 R C 2.024 178.347 176.300 0.038 0.000 1.143 70 R CA 2.572 58.668 56.100 -0.007 0.000 0.957 70 R CB -0.774 29.427 30.300 -0.165 0.000 0.867 70 R HN 0.298 nan 8.270 nan 0.000 0.441 71 T N 0.512 115.071 114.554 0.008 0.000 2.684 71 T HA -0.152 4.011 4.350 -0.311 0.000 0.267 71 T C 1.861 176.620 174.700 0.098 0.000 1.036 71 T CA 1.567 63.684 62.100 0.029 0.000 1.148 71 T CB -0.369 68.500 68.868 0.001 0.000 0.863 71 T HN 0.499 nan 8.240 nan 0.000 0.436 72 A N 1.260 124.200 122.820 0.200 0.000 1.877 72 A HA -0.002 4.131 4.320 -0.311 0.000 0.216 72 A C 2.213 180.010 177.584 0.354 0.000 1.186 72 A CA 1.123 53.340 52.037 0.299 0.000 0.620 72 A CB -0.847 18.529 19.000 0.627 0.000 0.822 72 A HN 0.308 nan 8.150 nan 0.000 0.443 73 L N 0.290 121.756 121.223 0.406 0.000 1.956 73 L HA -0.228 3.926 4.340 -0.311 0.000 0.216 73 L C 2.466 179.528 176.870 0.320 0.000 1.073 73 L CA 1.696 56.783 54.840 0.412 0.000 0.762 73 L CB -0.893 41.314 42.059 0.247 0.000 0.889 73 L HN 0.364 nan 8.230 nan 0.000 0.433 74 I N -1.023 119.653 120.570 0.175 0.000 2.145 74 I HA -0.444 3.539 4.170 -0.311 0.000 0.244 74 I C 2.883 179.033 176.117 0.055 0.000 1.075 74 I CA 1.729 63.089 61.300 0.100 0.000 1.332 74 I CB -1.769 36.262 38.000 0.051 0.000 1.033 74 I HN 0.503 nan 8.210 nan 0.000 0.410 75 C N 1.196 120.502 119.300 0.011 0.000 2.413 75 C HA -0.227 4.047 4.460 -0.311 0.000 0.278 75 C C 2.951 177.861 174.990 -0.132 0.000 1.224 75 C CA 1.147 60.108 59.018 -0.095 0.000 1.732 75 C CB -1.182 26.444 27.740 -0.190 0.000 2.050 75 C HN 0.476 nan 8.230 nan 0.000 0.463 76 H N 0.324 119.406 119.070 0.021 0.000 2.267 76 H HA -0.150 4.219 4.556 -0.311 0.000 0.297 76 H C 2.344 177.549 175.328 -0.204 0.000 1.080 76 H CA 2.007 58.005 56.048 -0.084 0.000 1.278 76 H CB -1.212 28.522 29.762 -0.046 0.000 1.365 76 H HN 0.593 nan 8.280 nan 0.000 0.489 77 L N 0.607 121.803 121.223 -0.044 0.000 2.011 77 L HA -0.320 3.834 4.340 -0.311 0.000 0.225 77 L C 2.620 179.432 176.870 -0.096 0.000 1.084 77 L CA 2.166 56.933 54.840 -0.123 0.000 0.791 77 L CB -0.547 41.564 42.059 0.088 0.000 0.898 77 L HN 0.272 nan 8.230 nan 0.000 0.440 78 A N -1.238 121.555 122.820 -0.045 0.000 1.933 78 A HA -0.190 3.944 4.320 -0.311 0.000 0.218 78 A C 2.181 179.729 177.584 -0.060 0.000 1.175 78 A CA 2.183 54.194 52.037 -0.043 0.000 0.628 78 A CB -1.059 17.923 19.000 -0.029 0.000 0.814 78 A HN 0.602 nan 8.150 nan 0.000 0.444 79 T N 0.257 114.769 114.554 -0.071 0.000 2.746 79 T HA -0.173 3.991 4.350 -0.311 0.000 0.267 79 T C 1.954 176.607 174.700 -0.078 0.000 1.039 79 T CA 1.862 63.921 62.100 -0.068 0.000 1.142 79 T CB -0.335 68.496 68.868 -0.062 0.000 0.866 79 T HN 0.474 nan 8.240 nan 0.000 0.444 80 M N 0.942 120.472 119.600 -0.116 0.000 2.067 80 M HA -0.039 4.255 4.480 -0.311 0.000 0.260 80 M C 2.913 179.157 176.300 -0.093 0.000 1.069 80 M CA 1.615 56.837 55.300 -0.130 0.000 1.117 80 M CB -0.610 31.858 32.600 -0.220 0.000 1.334 80 M HN 0.304 nan 8.290 nan 0.000 0.407 81 A N 0.815 123.584 122.820 -0.085 0.000 1.884 81 A HA -0.240 3.894 4.320 -0.311 0.000 0.219 81 A C 1.951 179.508 177.584 -0.045 0.000 1.197 81 A CA 2.207 54.211 52.037 -0.055 0.000 0.637 81 A CB -0.947 18.028 19.000 -0.041 0.000 0.827 81 A HN 0.597 nan 8.150 nan 0.000 0.450 82 E N -1.199 118.974 120.200 -0.045 0.000 2.077 82 E HA -0.244 3.920 4.350 -0.311 0.000 0.193 82 E C 2.281 178.856 176.600 -0.041 0.000 0.989 82 E CA 1.202 57.579 56.400 -0.039 0.000 0.800 82 E CB -0.208 29.470 29.700 -0.037 0.000 0.746 82 E HN 0.455 nan 8.360 nan 0.000 0.452 83 R N 1.555 122.027 120.500 -0.047 0.000 2.094 83 R HA -0.166 3.988 4.340 -0.311 0.000 0.239 83 R C 2.086 178.361 176.300 -0.042 0.000 1.137 83 R CA 1.949 58.022 56.100 -0.046 0.000 0.943 83 R CB -1.003 29.266 30.300 -0.052 0.000 0.850 83 R HN 0.169 nan 8.270 nan 0.000 0.433 84 A N -0.238 122.556 122.820 -0.043 0.000 1.859 84 A HA -0.167 3.966 4.320 -0.311 0.000 0.217 84 A C 2.421 179.987 177.584 -0.031 0.000 1.198 84 A CA 2.225 54.241 52.037 -0.036 0.000 0.629 84 A CB -1.077 17.903 19.000 -0.034 0.000 0.830 84 A HN 0.195 nan 8.150 nan 0.000 0.446 85 V N 0.146 120.042 119.914 -0.030 0.000 2.324 85 V HA -0.379 3.555 4.120 -0.311 0.000 0.250 85 V C 2.633 178.707 176.094 -0.034 0.000 1.060 85 V CA 2.424 64.708 62.300 -0.027 0.000 1.042 85 V CB -1.121 30.687 31.823 -0.025 0.000 0.650 85 V HN 0.676 nan 8.190 nan 0.000 0.450 86 Q N -0.412 119.365 119.800 -0.038 0.000 2.170 86 Q HA -0.089 4.064 4.340 -0.311 0.000 0.203 86 Q C 1.885 177.853 176.000 -0.052 0.000 0.976 86 Q CA 1.197 56.972 55.803 -0.046 0.000 0.858 86 Q CB -0.189 28.522 28.738 -0.045 0.000 0.907 86 Q HN 0.543 nan 8.270 nan 0.000 0.433 87 L N -0.309 120.888 121.223 -0.043 0.000 2.660 87 L HA 0.142 4.295 4.340 -0.311 0.000 0.238 87 L C 0.977 177.826 176.870 -0.035 0.000 1.161 87 L CA 0.332 55.148 54.840 -0.041 0.000 0.937 87 L CB -0.264 41.776 42.059 -0.033 0.000 1.122 87 L HN 0.453 nan 8.230 nan 0.000 0.435 88 G N -0.529 108.249 108.800 -0.037 0.000 2.176 88 G HA2 -0.246 3.528 3.960 -0.311 0.000 0.253 88 G HA3 -0.246 3.528 3.960 -0.311 0.000 0.253 88 G C 0.651 175.544 174.900 -0.011 0.000 0.979 88 G CA -0.071 45.015 45.100 -0.024 0.000 0.641 88 G HN 0.524 nan 8.290 nan 0.000 0.530 89 G N -1.230 107.561 108.800 -0.015 0.000 2.553 89 G HA2 0.564 4.338 3.960 -0.311 0.000 0.278 89 G HA3 0.564 4.338 3.960 -0.311 0.000 0.278 89 G C -0.384 174.511 174.900 -0.009 0.000 1.349 89 G CA 0.272 45.366 45.100 -0.011 0.000 1.037 89 G HN 1.059 nan 8.290 nan 0.000 0.508 90 V N 0.445 120.355 119.914 -0.007 0.000 2.447 90 V HA 0.548 4.482 4.120 -0.311 0.000 0.292 90 V C 0.459 176.549 176.094 -0.006 0.000 1.021 90 V CA -0.741 61.556 62.300 -0.005 0.000 0.850 90 V CB 1.022 32.845 31.823 0.000 0.000 1.005 90 V HN 1.083 nan 8.190 nan 0.000 0.426 91 A N 6.850 129.664 122.820 -0.009 0.000 2.492 91 A HA 0.583 4.716 4.320 -0.311 0.000 0.254 91 A C -0.289 177.293 177.584 -0.003 0.000 1.091 91 A CA 0.211 52.242 52.037 -0.010 0.000 0.768 91 A CB -0.111 18.881 19.000 -0.014 0.000 1.028 91 A HN 0.806 nan 8.150 nan 0.000 0.498 92 L N 3.149 124.372 121.223 -0.000 0.000 2.280 92 L HA 0.612 4.766 4.340 -0.311 0.000 0.287 92 L C 0.908 177.785 176.870 0.011 0.000 1.023 92 L CA -0.127 54.717 54.840 0.006 0.000 0.819 92 L CB 1.735 43.799 42.059 0.008 0.000 1.212 92 L HN 0.837 nan 8.230 nan 0.000 0.420 93 G N 0.853 109.662 108.800 0.014 0.000 5.084 93 G HA2 0.164 3.938 3.960 -0.311 0.000 0.241 93 G HA3 0.164 3.938 3.960 -0.311 0.000 0.241 93 G C 0.116 175.031 174.900 0.024 0.000 0.918 93 G CA -0.105 45.007 45.100 0.020 0.000 0.754 93 G HN 0.512 nan 8.290 nan 0.000 0.478 94 T N -2.866 111.702 114.554 0.022 0.000 2.918 94 T HA 0.415 4.579 4.350 -0.311 0.000 0.283 94 T C 1.643 176.359 174.700 0.028 0.000 1.001 94 T CA 0.357 62.471 62.100 0.024 0.000 1.041 94 T CB 1.705 70.585 68.868 0.021 0.000 1.028 94 T HN -0.105 nan 8.240 nan 0.000 0.511 95 T N 1.943 116.515 114.554 0.030 0.000 2.624 95 T HA -0.222 3.942 4.350 -0.311 0.000 0.268 95 T C 2.280 176.999 174.700 0.031 0.000 1.041 95 T CA 1.918 64.039 62.100 0.034 0.000 1.159 95 T CB -0.425 68.465 68.868 0.036 0.000 0.863 95 T HN 0.788 nan 8.240 nan 0.000 0.434 96 Q N 1.207 121.023 119.800 0.027 0.000 2.029 96 Q HA -0.116 4.037 4.340 -0.311 0.000 0.209 96 Q C 2.545 178.559 176.000 0.024 0.000 0.999 96 Q CA 1.470 57.287 55.803 0.024 0.000 0.857 96 Q CB -1.587 27.163 28.738 0.021 0.000 0.926 96 Q HN 0.474 nan 8.270 nan 0.000 0.415 97 V N 1.797 121.724 119.914 0.022 0.000 2.332 97 V HA -0.248 3.685 4.120 -0.311 0.000 0.248 97 V C 2.577 178.686 176.094 0.025 0.000 1.055 97 V CA 1.534 63.846 62.300 0.021 0.000 1.038 97 V CB -0.625 31.210 31.823 0.020 0.000 0.651 97 V HN 0.228 nan 8.190 nan 0.000 0.450 98 I N 0.863 121.450 120.570 0.028 0.000 2.072 98 I HA -0.245 3.739 4.170 -0.311 0.000 0.235 98 I C 2.504 178.639 176.117 0.031 0.000 1.058 98 I CA 1.939 63.258 61.300 0.032 0.000 1.320 98 I CB -1.829 36.193 38.000 0.036 0.000 1.047 98 I HN 0.455 nan 8.210 nan 0.000 0.397 99 N N 0.830 119.550 118.700 0.033 0.000 2.247 99 N HA -0.222 4.332 4.740 -0.311 0.000 0.189 99 N C 1.920 177.447 175.510 0.029 0.000 1.009 99 N CA 1.954 55.024 53.050 0.034 0.000 0.872 99 N CB 0.122 38.629 38.487 0.034 0.000 0.980 99 N HN 0.392 nan 8.380 nan 0.000 0.436 100 S N 0.414 116.129 115.700 0.025 0.000 2.317 100 S HA 0.027 4.311 4.470 -0.311 0.000 0.212 100 S C 1.526 176.139 174.600 0.021 0.000 1.030 100 S CA 0.817 59.031 58.200 0.022 0.000 0.970 100 S CB -0.056 63.155 63.200 0.020 0.000 0.928 100 S HN 0.374 nan 8.310 nan 0.000 0.451 101 K N 1.225 121.637 120.400 0.021 0.000 2.444 101 K HA 0.102 4.235 4.320 -0.311 0.000 0.193 101 K C 0.456 177.069 176.600 0.022 0.000 1.024 101 K CA 0.047 56.346 56.287 0.020 0.000 1.077 101 K CB -0.117 32.394 32.500 0.019 0.000 0.833 101 K HN 0.344 nan 8.250 nan 0.000 0.517 102 T N 3.317 117.886 114.554 0.025 0.000 2.829 102 T HA 0.047 4.211 4.350 -0.311 0.000 0.293 102 T C -1.572 173.141 174.700 0.021 0.000 0.970 102 T CA -1.360 60.755 62.100 0.025 0.000 1.168 102 T CB 0.645 69.530 68.868 0.028 0.000 0.911 102 T HN 0.081 nan 8.240 nan 0.000 0.535 103 P HA 0.215 nan 4.420 nan 0.000 0.255 103 P C -0.347 176.961 177.300 0.013 0.000 1.301 103 P CA 0.050 63.158 63.100 0.014 0.000 0.817 103 P CB 0.097 31.803 31.700 0.011 0.000 1.259 104 L N 0.001 121.234 121.223 0.017 0.000 2.322 104 L HA 0.415 4.568 4.340 -0.311 0.000 0.281 104 L C 0.787 177.682 176.870 0.042 0.000 1.014 104 L CA -1.221 53.634 54.840 0.025 0.000 0.815 104 L CB 1.814 43.884 42.059 0.019 0.000 1.247 104 L HN -0.195 nan 8.230 nan 0.000 0.421 105 K N 1.455 121.883 120.400 0.045 0.000 2.455 105 K HA 0.020 4.154 4.320 -0.311 0.000 0.269 105 K C 0.319 176.961 176.600 0.071 0.000 0.972 105 K CA 0.089 56.403 56.287 0.045 0.000 0.938 105 K CB 0.715 33.235 32.500 0.032 0.000 0.931 105 K HN 0.571 nan 8.250 nan 0.000 0.507 106 S N 1.994 117.731 115.700 0.061 0.000 2.576 106 S HA 0.028 4.312 4.470 -0.311 0.000 0.276 106 S C -0.970 173.699 174.600 0.114 0.000 1.339 106 S CA -0.474 57.780 58.200 0.090 0.000 1.039 106 S CB 0.175 63.414 63.200 0.065 0.000 0.902 106 S HN 0.450 nan 8.310 nan 0.000 0.516 107 Y N 4.757 125.083 120.300 0.043 0.000 2.316 107 Y HA 0.373 4.737 4.550 -0.310 0.000 0.331 107 Y C -2.018 173.908 175.900 0.043 0.000 1.083 107 Y CA -1.981 56.149 58.100 0.051 0.000 1.206 107 Y CB 0.643 39.151 38.460 0.079 0.000 1.195 107 Y HN 0.560 nan 8.280 nan 0.000 0.497 108 P HA -0.061 nan 4.420 nan 0.000 0.257 108 P C -0.489 176.769 177.300 -0.070 0.000 1.189 108 P CA 0.526 63.466 63.100 -0.266 0.000 0.780 108 P CB 0.326 31.755 31.700 -0.452 0.000 0.772 109 L N 3.096 124.328 121.223 0.014 0.000 2.688 109 L HA 0.101 4.255 4.340 -0.311 0.000 0.234 109 L C 0.856 177.733 176.870 0.012 0.000 1.192 109 L CA 1.013 55.896 54.840 0.072 0.000 0.984 109 L CB -0.728 41.385 42.059 0.091 0.000 1.232 109 L HN 0.347 nan 8.230 nan 0.000 0.465 110 D N -2.287 118.073 120.400 -0.066 0.000 2.486 110 D HA 0.086 4.540 4.640 -0.311 0.000 0.243 110 D C 0.721 176.898 176.300 -0.205 0.000 1.146 110 D CA -0.263 53.689 54.000 -0.080 0.000 0.821 110 D CB -0.047 40.742 40.800 -0.018 0.000 1.201 110 D HN 0.201 nan 8.370 nan 0.000 0.525 111 I N -1.498 118.905 120.570 -0.279 0.000 3.004 111 I HA 0.312 4.295 4.170 -0.311 0.000 0.287 111 I C 0.598 176.438 176.117 -0.461 0.000 1.144 111 I CA -0.339 60.771 61.300 -0.318 0.000 1.353 111 I CB 0.627 38.364 38.000 -0.438 0.000 1.417 111 I HN -0.087 nan 8.210 nan 0.000 0.602 112 H N 0.347 119.448 119.070 0.053 0.000 2.636 112 H HA 0.126 4.496 4.556 -0.310 0.000 0.202 112 H C 0.242 175.714 175.328 0.239 0.000 0.870 112 H CA -0.256 55.919 56.048 0.211 0.000 0.943 112 H CB 0.029 29.858 29.762 0.112 0.000 1.259 112 H HN 0.653 nan 8.280 nan 0.000 0.440 113 N N 2.570 121.412 118.700 0.237 0.000 2.412 113 N HA -0.061 4.493 4.740 -0.311 0.000 0.258 113 N C 1.478 177.139 175.510 0.251 0.000 1.236 113 N CA 0.229 53.393 53.050 0.190 0.000 0.882 113 N CB 1.460 40.009 38.487 0.104 0.000 1.066 113 N HN -0.107 nan 8.380 nan 0.000 0.465 114 V N 3.963 124.018 119.914 0.235 0.000 2.218 114 V HA -0.344 3.589 4.120 -0.311 0.000 0.251 114 V C 2.501 178.711 176.094 0.193 0.000 1.057 114 V CA 1.843 64.280 62.300 0.229 0.000 1.022 114 V CB -0.655 31.263 31.823 0.159 0.000 0.645 114 V HN 0.712 nan 8.190 nan 0.000 0.451 115 Q N -0.479 119.393 119.800 0.121 0.000 2.118 115 Q HA -0.291 3.862 4.340 -0.311 0.000 0.211 115 Q C 2.040 178.088 176.000 0.080 0.000 0.998 115 Q CA 2.275 58.129 55.803 0.084 0.000 0.872 115 Q CB -0.908 27.864 28.738 0.056 0.000 0.925 115 Q HN 0.695 nan 8.270 nan 0.000 0.414 116 D N -0.371 120.063 120.400 0.056 0.000 2.106 116 D HA -0.170 4.283 4.640 -0.311 0.000 0.191 116 D C 1.914 178.206 176.300 -0.013 0.000 0.997 116 D CA 1.160 55.147 54.000 -0.021 0.000 0.834 116 D CB -0.433 40.305 40.800 -0.104 0.000 0.956 116 D HN 0.405 nan 8.370 nan 0.000 0.448 117 H N -0.117 119.017 119.070 0.106 0.000 2.290 117 H HA -0.098 4.271 4.556 -0.312 0.000 0.298 117 H C 2.349 177.777 175.328 0.167 0.000 1.087 117 H CA 0.780 56.945 56.048 0.196 0.000 1.291 117 H CB -0.405 29.481 29.762 0.208 0.000 1.369 117 H HN 0.091 nan 8.280 nan 0.000 0.492 118 L N 1.227 122.589 121.223 0.232 0.000 1.997 118 L HA -0.228 3.926 4.340 -0.311 0.000 0.216 118 L C 2.540 179.483 176.870 0.121 0.000 1.074 118 L CA 1.717 56.638 54.840 0.134 0.000 0.763 118 L CB -0.618 41.491 42.059 0.083 0.000 0.890 118 L HN 0.142 nan 8.230 nan 0.000 0.434 119 K N -0.891 119.568 120.400 0.099 0.000 1.991 119 K HA -0.191 3.943 4.320 -0.311 0.000 0.212 119 K C 2.080 178.738 176.600 0.097 0.000 1.049 119 K CA 1.487 57.819 56.287 0.074 0.000 0.932 119 K CB -0.238 32.284 32.500 0.038 0.000 0.717 119 K HN 0.240 nan 8.250 nan 0.000 0.441 120 E N 0.913 121.172 120.200 0.097 0.000 2.097 120 E HA -0.207 3.957 4.350 -0.311 0.000 0.196 120 E C 2.150 178.924 176.600 0.290 0.000 1.000 120 E CA 1.203 57.678 56.400 0.124 0.000 0.804 120 E CB -0.253 29.436 29.700 -0.018 0.000 0.740 120 E HN 0.309 nan 8.360 nan 0.000 0.454 121 L N 0.359 121.791 121.223 0.349 0.000 2.027 121 L HA -0.157 3.997 4.340 -0.311 0.000 0.206 121 L C 2.632 179.673 176.870 0.285 0.000 1.074 121 L CA 1.087 56.131 54.840 0.341 0.000 0.745 121 L CB -0.616 41.566 42.059 0.205 0.000 0.898 121 L HN 0.065 nan 8.230 nan 0.000 0.433 122 A N 0.123 123.042 122.820 0.166 0.000 1.927 122 A HA -0.296 3.838 4.320 -0.311 0.000 0.220 122 A C 1.903 179.584 177.584 0.163 0.000 1.185 122 A CA 2.376 54.494 52.037 0.134 0.000 0.639 122 A CB -0.660 18.397 19.000 0.095 0.000 0.820 122 A HN 0.390 nan 8.150 nan 0.000 0.451 123 D N -0.580 119.908 120.400 0.145 0.000 2.078 123 D HA -0.138 4.316 4.640 -0.311 0.000 0.193 123 D C 2.316 178.690 176.300 0.124 0.000 0.990 123 D CA 1.436 55.505 54.000 0.114 0.000 0.827 123 D CB -0.391 40.462 40.800 0.087 0.000 0.975 123 D HN 0.443 nan 8.370 nan 0.000 0.451 124 R N -0.041 120.554 120.500 0.160 0.000 2.091 124 R HA -0.170 3.984 4.340 -0.311 0.000 0.238 124 R C 2.402 178.732 176.300 0.049 0.000 1.136 124 R CA 0.882 57.046 56.100 0.107 0.000 0.959 124 R CB -1.062 29.321 30.300 0.139 0.000 0.856 124 R HN 0.347 nan 8.270 nan 0.000 0.437 125 Y N 1.533 121.836 120.300 0.006 0.000 2.181 125 Y HA -0.170 4.179 4.550 -0.336 0.000 0.288 125 Y C 2.777 178.650 175.900 -0.044 0.000 1.146 125 Y CA 1.322 59.400 58.100 -0.036 0.000 1.164 125 Y CB -0.636 37.818 38.460 -0.010 0.000 0.982 125 Y HN 0.150 nan 8.280 nan 0.000 0.515 126 A N 0.349 123.255 122.820 0.144 0.000 1.865 126 A HA -0.214 3.920 4.320 -0.311 0.000 0.217 126 A C 2.166 179.760 177.584 0.016 0.000 1.191 126 A CA 2.000 54.080 52.037 0.072 0.000 0.623 126 A CB -0.966 18.078 19.000 0.073 0.000 0.826 126 A HN 0.350 nan 8.150 nan 0.000 0.444 127 I N 0.119 120.694 120.570 0.009 0.000 2.087 127 I HA -0.237 3.747 4.170 -0.311 0.000 0.240 127 I C 2.541 178.629 176.117 -0.050 0.000 1.054 127 I CA 1.633 62.924 61.300 -0.015 0.000 1.311 127 I CB -1.671 36.322 38.000 -0.012 0.000 1.024 127 I HN 0.181 nan 8.210 nan 0.000 0.402 128 V N 1.250 121.098 119.914 -0.110 0.000 2.427 128 V HA -0.185 3.749 4.120 -0.311 0.000 0.248 128 V C 2.830 178.831 176.094 -0.154 0.000 1.051 128 V CA 1.552 63.745 62.300 -0.177 0.000 1.048 128 V CB -1.304 30.290 31.823 -0.383 0.000 0.666 128 V HN 0.463 nan 8.190 nan 0.000 0.456 129 A N 0.797 123.538 122.820 -0.131 0.000 1.902 129 A HA -0.220 3.913 4.320 -0.311 0.000 0.217 129 A C 2.124 179.674 177.584 -0.058 0.000 1.181 129 A CA 2.092 54.071 52.037 -0.096 0.000 0.623 129 A CB -0.608 18.366 19.000 -0.043 0.000 0.818 129 A HN 0.601 nan 8.150 nan 0.000 0.443 130 N N 0.097 118.775 118.700 -0.037 0.000 2.109 130 N HA -0.137 4.416 4.740 -0.311 0.000 0.188 130 N C 1.529 177.028 175.510 -0.019 0.000 1.034 130 N CA 1.501 54.537 53.050 -0.023 0.000 0.846 130 N CB -0.599 37.881 38.487 -0.012 0.000 1.010 130 N HN 0.530 nan 8.380 nan 0.000 0.425 131 D N 1.177 121.567 120.400 -0.017 0.000 2.106 131 D HA -0.125 4.328 4.640 -0.311 0.000 0.191 131 D C 1.940 178.244 176.300 0.006 0.000 0.997 131 D CA 0.675 54.673 54.000 -0.004 0.000 0.834 131 D CB -0.332 40.468 40.800 0.001 0.000 0.956 131 D HN 0.010 nan 8.370 nan 0.000 0.448 132 V N 0.599 120.524 119.914 0.018 0.000 2.343 132 V HA -0.197 3.737 4.120 -0.311 0.000 0.247 132 V C 2.640 178.732 176.094 -0.002 0.000 1.051 132 V CA 2.393 64.716 62.300 0.039 0.000 1.036 132 V CB -0.468 31.420 31.823 0.109 0.000 0.654 132 V HN 0.198 nan 8.190 nan 0.000 0.451 133 R N -0.554 119.934 120.500 -0.021 0.000 2.127 133 R HA -0.214 3.940 4.340 -0.311 0.000 0.238 133 R C 2.252 178.536 176.300 -0.026 0.000 1.134 133 R CA 1.892 57.972 56.100 -0.034 0.000 0.975 133 R CB -0.135 30.141 30.300 -0.041 0.000 0.865 133 R HN 0.374 nan 8.270 nan 0.000 0.447 134 K N 0.137 120.526 120.400 -0.018 0.000 2.044 134 K HA 0.117 4.251 4.320 -0.311 0.000 0.204 134 K C 1.843 178.434 176.600 -0.014 0.000 1.049 134 K CA 1.336 57.614 56.287 -0.015 0.000 0.945 134 K CB -0.485 32.009 32.500 -0.011 0.000 0.724 134 K HN 0.245 nan 8.250 nan 0.000 0.440 135 A N 1.221 124.035 122.820 -0.009 0.000 2.054 135 A HA -0.215 3.918 4.320 -0.311 0.000 0.223 135 A C 2.041 179.614 177.584 -0.018 0.000 1.169 135 A CA 1.637 53.668 52.037 -0.010 0.000 0.655 135 A CB -1.022 17.975 19.000 -0.004 0.000 0.812 135 A HN 0.300 nan 8.150 nan 0.000 0.462 136 I N -0.601 119.955 120.570 -0.023 0.000 2.423 136 I HA -0.231 3.753 4.170 -0.311 0.000 0.254 136 I C 2.542 178.645 176.117 -0.024 0.000 1.151 136 I CA 0.989 62.272 61.300 -0.028 0.000 1.421 136 I CB -0.717 37.264 38.000 -0.032 0.000 1.079 136 I HN 0.411 nan 8.210 nan 0.000 0.431 137 G N 1.013 109.801 108.800 -0.020 0.000 2.424 137 G HA2 -0.187 3.587 3.960 -0.311 0.000 0.214 137 G HA3 -0.187 3.587 3.960 -0.311 0.000 0.214 137 G C 1.395 176.286 174.900 -0.016 0.000 1.202 137 G CA 0.318 45.407 45.100 -0.018 0.000 0.793 137 G HN 0.440 nan 8.290 nan 0.000 0.534 138 E N 1.027 121.219 120.200 -0.014 0.000 2.333 138 E HA 0.030 4.194 4.350 -0.311 0.000 0.200 138 E C 1.447 178.038 176.600 -0.015 0.000 1.010 138 E CA 0.203 56.595 56.400 -0.013 0.000 0.841 138 E CB -0.172 29.521 29.700 -0.011 0.000 0.757 138 E HN 0.367 nan 8.360 nan 0.000 0.508 139 A N 1.789 124.598 122.820 -0.018 0.000 2.489 139 A HA -0.025 4.109 4.320 -0.311 0.000 0.289 139 A C 0.818 178.391 177.584 -0.019 0.000 1.216 139 A CA 0.099 52.123 52.037 -0.021 0.000 0.883 139 A CB 0.103 19.087 19.000 -0.026 0.000 1.110 139 A HN 0.101 nan 8.150 nan 0.000 0.523 140 K N 1.591 121.980 120.400 -0.017 0.000 2.031 140 K HA -0.074 4.059 4.320 -0.311 0.000 0.205 140 K C 0.414 177.004 176.600 -0.017 0.000 1.049 140 K CA 0.978 57.256 56.287 -0.015 0.000 0.939 140 K CB -0.051 32.441 32.500 -0.013 0.000 0.717 140 K HN 0.773 nan 8.250 nan 0.000 0.438 141 D N 1.588 121.977 120.400 -0.019 0.000 2.371 141 D HA -0.042 4.412 4.640 -0.311 0.000 0.256 141 D C 0.409 176.696 176.300 -0.022 0.000 1.193 141 D CA 0.080 54.067 54.000 -0.021 0.000 0.881 141 D CB 0.691 41.477 40.800 -0.023 0.000 1.143 141 D HN 0.033 nan 8.370 nan 0.000 0.473 142 D N 3.459 123.846 120.400 -0.020 0.000 2.106 142 D HA -0.199 4.255 4.640 -0.311 0.000 0.191 142 D C 1.020 177.306 176.300 -0.023 0.000 0.997 142 D CA 1.205 55.193 54.000 -0.021 0.000 0.834 142 D CB 0.069 40.858 40.800 -0.018 0.000 0.956 142 D HN 0.558 nan 8.370 nan 0.000 0.448 143 D N 0.424 120.810 120.400 -0.024 0.000 2.103 143 D HA -0.125 4.329 4.640 -0.311 0.000 0.190 143 D C 2.127 178.409 176.300 -0.030 0.000 0.997 143 D CA 1.472 55.456 54.000 -0.026 0.000 0.833 143 D CB -0.848 39.936 40.800 -0.027 0.000 0.961 143 D HN 0.153 nan 8.370 nan 0.000 0.447 144 T N 0.757 115.291 114.554 -0.033 0.000 2.737 144 T HA -0.170 3.993 4.350 -0.311 0.000 0.269 144 T C 1.942 176.618 174.700 -0.040 0.000 1.040 144 T CA 1.600 63.676 62.100 -0.039 0.000 1.142 144 T CB -0.342 68.504 68.868 -0.038 0.000 0.861 144 T HN 0.246 nan 8.240 nan 0.000 0.456 145 A N 1.503 124.303 122.820 -0.034 0.000 1.858 145 A HA -0.143 3.990 4.320 -0.311 0.000 0.216 145 A C 2.071 179.634 177.584 -0.035 0.000 1.190 145 A CA 2.111 54.128 52.037 -0.033 0.000 0.617 145 A CB -1.020 17.964 19.000 -0.028 0.000 0.827 145 A HN 0.548 nan 8.150 nan 0.000 0.443 146 D N -0.165 120.216 120.400 -0.030 0.000 2.103 146 D HA -0.188 4.266 4.640 -0.311 0.000 0.190 146 D C 1.759 178.043 176.300 -0.027 0.000 0.997 146 D CA 1.945 55.929 54.000 -0.027 0.000 0.833 146 D CB -0.248 40.539 40.800 -0.021 0.000 0.961 146 D HN 0.459 nan 8.370 nan 0.000 0.447 147 I N 0.041 120.594 120.570 -0.029 0.000 2.185 147 I HA -0.313 3.670 4.170 -0.311 0.000 0.246 147 I C 2.310 178.399 176.117 -0.047 0.000 1.088 147 I CA 0.932 62.216 61.300 -0.027 0.000 1.347 147 I CB -0.379 37.595 38.000 -0.044 0.000 1.041 147 I HN 0.227 nan 8.210 nan 0.000 0.415 148 L N -0.318 120.866 121.223 -0.064 0.000 2.072 148 L HA -0.136 4.018 4.340 -0.311 0.000 0.205 148 L C 2.632 179.455 176.870 -0.079 0.000 1.079 148 L CA 1.324 56.116 54.840 -0.080 0.000 0.752 148 L CB -0.875 41.147 42.059 -0.063 0.000 0.906 148 L HN 0.195 nan 8.230 nan 0.000 0.436 149 T N 0.183 114.700 114.554 -0.061 0.000 2.720 149 T HA -0.227 3.936 4.350 -0.311 0.000 0.268 149 T C 2.029 176.681 174.700 -0.081 0.000 1.037 149 T CA 1.491 63.553 62.100 -0.063 0.000 1.144 149 T CB -0.292 68.548 68.868 -0.046 0.000 0.864 149 T HN 0.445 nan 8.240 nan 0.000 0.444 150 A N 1.382 124.167 122.820 -0.059 0.000 1.902 150 A HA 0.163 4.297 4.320 -0.311 0.000 0.217 150 A C 2.642 180.126 177.584 -0.167 0.000 1.181 150 A CA 1.873 53.890 52.037 -0.033 0.000 0.623 150 A CB -1.131 17.904 19.000 0.058 0.000 0.818 150 A HN 0.516 nan 8.150 nan 0.000 0.443 151 A N -0.650 121.993 122.820 -0.294 0.000 1.845 151 A HA -0.113 4.021 4.320 -0.311 0.000 0.215 151 A C 2.497 179.823 177.584 -0.430 0.000 1.195 151 A CA 2.295 53.900 52.037 -0.719 0.000 0.616 151 A CB -1.261 17.528 19.000 -0.352 0.000 0.832 151 A HN 0.673 nan 8.150 nan 0.000 0.443 152 S N -0.516 115.058 115.700 -0.210 0.000 2.369 152 S HA -0.331 3.953 4.470 -0.311 0.000 0.225 152 S C 2.175 176.640 174.600 -0.224 0.000 1.043 152 S CA 2.209 60.310 58.200 -0.164 0.000 1.074 152 S CB -0.454 62.683 63.200 -0.106 0.000 0.962 152 S HN 0.547 nan 8.310 nan 0.000 0.433 153 R N 0.751 121.128 120.500 -0.204 0.000 2.159 153 R HA -0.164 3.990 4.340 -0.311 0.000 0.252 153 R C 1.936 178.055 176.300 -0.302 0.000 1.144 153 R CA 2.450 58.432 56.100 -0.197 0.000 0.961 153 R CB -0.642 29.575 30.300 -0.139 0.000 0.877 153 R HN 0.474 nan 8.270 nan 0.000 0.444 154 D N -0.526 119.613 120.400 -0.435 0.000 2.084 154 D HA -0.128 4.325 4.640 -0.311 0.000 0.196 154 D C 1.856 177.488 176.300 -1.114 0.000 0.985 154 D CA 0.850 54.365 54.000 -0.808 0.000 0.826 154 D CB -0.245 40.088 40.800 -0.778 0.000 0.978 154 D HN 0.077 nan 8.370 nan 0.000 0.456 155 L N 1.255 122.040 121.223 -0.731 0.000 1.997 155 L HA -0.234 3.920 4.340 -0.311 0.000 0.216 155 L C 1.847 178.554 176.870 -0.272 0.000 1.074 155 L CA 1.863 56.432 54.840 -0.452 0.000 0.763 155 L CB -1.182 40.702 42.059 -0.291 0.000 0.890 155 L HN 0.068 nan 8.230 nan 0.000 0.434 156 D N -0.586 119.675 120.400 -0.232 0.000 2.104 156 D HA -0.214 4.239 4.640 -0.311 0.000 0.194 156 D C 2.206 178.469 176.300 -0.061 0.000 0.994 156 D CA 1.278 55.210 54.000 -0.114 0.000 0.830 156 D CB -0.077 40.653 40.800 -0.116 0.000 0.959 156 D HN 0.285 nan 8.370 nan 0.000 0.452 157 K N -0.075 120.230 120.400 -0.158 0.000 2.057 157 K HA -0.125 4.009 4.320 -0.311 0.000 0.207 157 K C 2.200 178.774 176.600 -0.042 0.000 1.049 157 K CA 0.947 57.205 56.287 -0.049 0.000 0.931 157 K CB -0.287 32.110 32.500 -0.172 0.000 0.714 157 K HN 0.192 nan 8.250 nan 0.000 0.440 158 F N 0.652 120.363 119.950 -0.398 0.000 2.075 158 F HA -0.253 4.217 4.527 -0.094 0.000 0.297 158 F C 2.380 177.960 175.800 -0.367 0.000 1.113 158 F CA 0.047 57.602 58.000 -0.742 0.000 1.218 158 F CB -0.327 38.065 39.000 -1.014 0.000 0.984 158 F HN 0.118 nan 8.300 nan 0.000 0.472 159 L N 0.599 121.858 121.223 0.061 0.000 1.990 159 L HA -0.271 3.882 4.340 -0.311 0.000 0.213 159 L C 2.157 179.133 176.870 0.176 0.000 1.072 159 L CA 1.931 56.829 54.840 0.097 0.000 0.755 159 L CB -1.383 40.755 42.059 0.131 0.000 0.889 159 L HN 0.374 nan 8.230 nan 0.000 0.432 160 W N -0.174 121.146 121.300 0.033 0.000 2.317 160 W HA -0.300 4.117 4.660 -0.406 0.000 0.318 160 W C 2.316 178.997 176.519 0.270 0.000 1.227 160 W CA 1.901 59.310 57.345 0.107 0.000 1.269 160 W CB -0.949 28.549 29.460 0.064 0.000 1.155 160 W HN 0.205 nan 8.180 nan 0.000 0.484 161 F N 0.516 120.346 119.950 -0.200 0.000 2.171 161 F HA -0.180 4.255 4.527 -0.154 0.000 0.300 161 F C 2.366 178.074 175.800 -0.154 0.000 1.090 161 F CA 1.395 59.199 58.000 -0.328 0.000 1.293 161 F CB -1.350 37.628 39.000 -0.037 0.000 1.013 161 F HN -0.085 nan 8.300 nan 0.000 0.486 162 I N -0.414 120.237 120.570 0.136 0.000 2.133 162 I HA -0.273 3.711 4.170 -0.311 0.000 0.238 162 I C 2.300 178.433 176.117 0.027 0.000 1.074 162 I CA 1.360 62.683 61.300 0.039 0.000 1.342 162 I CB -0.727 37.236 38.000 -0.061 0.000 1.053 162 I HN 0.098 nan 8.210 nan 0.000 0.404 163 E N 1.091 121.329 120.200 0.063 0.000 2.033 163 E HA -0.227 3.937 4.350 -0.311 0.000 0.199 163 E C 2.213 178.842 176.600 0.048 0.000 1.011 163 E CA 1.979 58.426 56.400 0.079 0.000 0.815 163 E CB -0.181 29.604 29.700 0.142 0.000 0.755 163 E HN 0.354 nan 8.360 nan 0.000 0.451 164 S N 0.976 116.687 115.700 0.019 0.000 2.484 164 S HA -0.129 4.154 4.470 -0.311 0.000 0.250 164 S C 1.308 175.863 174.600 -0.075 0.000 0.995 164 S CA 0.692 58.868 58.200 -0.041 0.000 0.967 164 S CB -0.183 62.886 63.200 -0.219 0.000 0.752 164 S HN 0.242 nan 8.310 nan 0.000 0.517 165 N N 0.502 119.159 118.700 -0.071 0.000 2.325 165 N HA 0.224 4.778 4.740 -0.311 0.000 0.182 165 N C 0.030 175.527 175.510 -0.022 0.000 1.088 165 N CA 0.146 53.153 53.050 -0.071 0.000 0.879 165 N CB 0.258 38.690 38.487 -0.092 0.000 0.983 165 N HN 0.406 nan 8.380 nan 0.000 0.471 166 I N 2.870 123.441 120.570 0.003 0.000 2.396 166 I HA 0.010 3.993 4.170 -0.311 0.000 0.289 166 I C 0.997 177.125 176.117 0.019 0.000 1.056 166 I CA -0.294 61.018 61.300 0.021 0.000 1.365 166 I CB 0.524 38.545 38.000 0.036 0.000 1.407 166 I HN 0.078 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.164 4.350 -0.311 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440