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 1dyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 I N 2.366 123.003 120.570 0.110 0.000 2.377 2 I HA 0.549 4.719 4.170 0.001 0.000 0.293 2 I C -0.389 175.829 176.117 0.169 0.000 0.987 2 I CA -0.522 60.854 61.300 0.127 0.000 1.185 2 I CB 2.206 40.314 38.000 0.180 0.000 1.341 2 I HN 0.727 nan 8.210 nan 0.000 0.455 3 S N 6.334 122.126 115.700 0.153 0.000 2.542 3 S HA 0.709 5.179 4.470 0.001 0.000 0.293 3 S C -0.856 173.864 174.600 0.199 0.000 1.089 3 S CA -0.679 57.659 58.200 0.231 0.000 0.961 3 S CB 2.195 65.620 63.200 0.374 0.000 1.062 3 S HN 0.215 nan 8.310 nan 0.000 0.483 4 L N 2.188 123.566 121.223 0.260 0.000 2.329 4 L HA 0.666 5.006 4.340 0.001 0.000 0.279 4 L C -0.540 176.484 176.870 0.258 0.000 1.014 4 L CA -0.346 54.665 54.840 0.285 0.000 0.814 4 L CB 1.289 43.550 42.059 0.336 0.000 1.257 4 L HN 0.715 nan 8.230 nan 0.000 0.424 5 I N 2.198 122.918 120.570 0.249 0.000 2.582 5 I HA 0.897 5.068 4.170 0.001 0.000 0.292 5 I C -1.005 175.252 176.117 0.234 0.000 1.066 5 I CA -0.128 61.290 61.300 0.197 0.000 1.053 5 I CB 1.610 39.652 38.000 0.070 0.000 1.241 5 I HN 0.739 nan 8.210 nan 0.000 0.421 6 A N 5.097 127.967 122.820 0.084 0.000 2.601 6 A HA 0.884 5.205 4.320 0.001 0.000 0.291 6 A C -1.833 175.729 177.584 -0.036 0.000 1.075 6 A CA -0.320 51.732 52.037 0.026 0.000 0.671 6 A CB 1.306 20.082 19.000 -0.374 0.000 1.277 6 A HN 1.049 nan 8.150 nan 0.000 0.417 7 A N 0.969 123.807 122.820 0.029 0.000 2.304 7 A HA 0.732 5.052 4.320 0.001 0.000 0.314 7 A C -0.829 176.745 177.584 -0.017 0.000 1.187 7 A CA -0.351 51.669 52.037 -0.029 0.000 0.810 7 A CB 0.263 19.290 19.000 0.046 0.000 1.183 7 A HN 0.937 nan 8.150 nan 0.000 0.487 8 L N 2.152 123.284 121.223 -0.151 0.000 2.346 8 L HA 0.778 5.119 4.340 0.001 0.000 0.276 8 L C 0.568 177.423 176.870 -0.025 0.000 1.006 8 L CA -0.705 54.115 54.840 -0.032 0.000 0.817 8 L CB 1.788 43.828 42.059 -0.033 0.000 1.272 8 L HN 0.771 nan 8.230 nan 0.000 0.421 9 A N 1.998 124.887 122.820 0.115 0.000 2.298 9 A HA 0.618 4.938 4.320 0.001 0.000 0.302 9 A C 0.017 177.661 177.584 0.101 0.000 1.177 9 A CA -0.455 51.641 52.037 0.098 0.000 0.912 9 A CB 1.052 20.223 19.000 0.286 0.000 1.331 9 A HN 0.625 nan 8.150 nan 0.000 0.504 10 V N -0.268 119.700 119.914 0.090 0.000 2.694 10 V HA 0.279 4.400 4.120 0.001 0.000 0.306 10 V C -0.128 176.037 176.094 0.119 0.000 1.054 10 V CA 1.195 63.550 62.300 0.091 0.000 1.161 10 V CB -0.274 31.593 31.823 0.073 0.000 0.916 10 V HN 0.955 nan 8.190 nan 0.000 0.490 11 D N 2.991 123.467 120.400 0.127 0.000 3.090 11 D HA -0.210 4.431 4.640 0.001 0.000 0.215 11 D C 0.732 177.197 176.300 0.277 0.000 1.140 11 D CA 1.185 55.289 54.000 0.174 0.000 0.937 11 D CB -1.247 39.663 40.800 0.183 0.000 1.108 11 D HN 1.089 nan 8.370 nan 0.000 0.420 12 R N -2.569 118.072 120.500 0.235 0.000 3.878 12 R HA -0.199 4.141 4.340 0.001 0.000 0.330 12 R C -0.053 176.389 176.300 0.238 0.000 1.186 12 R CA 0.878 57.150 56.100 0.285 0.000 0.885 12 R CB -2.025 28.496 30.300 0.368 0.000 1.377 12 R HN 0.238 nan 8.270 nan 0.000 0.523 13 V N 2.441 122.418 119.914 0.104 0.000 2.715 13 V HA 0.329 4.450 4.120 0.001 0.000 0.299 13 V C 1.019 177.147 176.094 0.056 0.000 1.054 13 V CA 0.434 62.673 62.300 -0.101 0.000 1.077 13 V CB 0.919 32.688 31.823 -0.091 0.000 0.972 13 V HN 0.296 nan 8.190 nan 0.000 0.484 14 I N 1.211 121.803 120.570 0.036 0.000 3.108 14 I HA 0.909 5.080 4.170 0.001 0.000 0.312 14 I C 0.488 176.633 176.117 0.047 0.000 1.095 14 I CA -1.020 60.359 61.300 0.132 0.000 1.000 14 I CB 2.035 40.190 38.000 0.258 0.000 1.229 14 I HN 0.623 nan 8.210 nan 0.000 0.454 15 G N 1.411 110.236 108.800 0.043 0.000 2.544 15 G HA2 0.328 4.289 3.960 0.001 0.000 0.242 15 G HA3 0.328 4.289 3.960 0.001 0.000 0.242 15 G C -0.116 174.772 174.900 -0.019 0.000 1.247 15 G CA -0.521 44.556 45.100 -0.038 0.000 0.840 15 G HN 0.896 nan 8.290 nan 0.000 0.578 16 M N 0.125 119.683 119.600 -0.070 0.000 2.999 16 M HA 0.302 4.782 4.480 0.001 0.000 0.246 16 M C 1.712 177.907 176.300 -0.176 0.000 1.478 16 M CA 0.964 56.196 55.300 -0.113 0.000 1.243 16 M CB 0.543 33.079 32.600 -0.107 0.000 1.213 16 M HN 0.743 nan 8.290 nan 0.000 0.564 17 E N -0.553 119.575 120.200 -0.119 0.000 3.566 17 E HA 0.155 4.506 4.350 0.001 0.000 0.241 17 E C -0.321 176.252 176.600 -0.044 0.000 1.208 17 E CA -0.189 56.171 56.400 -0.067 0.000 1.773 17 E CB 0.414 30.083 29.700 -0.051 0.000 1.818 17 E HN 0.400 nan 8.360 nan 0.000 0.865 18 N N 0.988 119.646 118.700 -0.070 0.000 2.503 18 N HA 0.363 5.104 4.740 0.001 0.000 0.267 18 N C -0.546 174.887 175.510 -0.128 0.000 1.214 18 N CA -0.011 52.989 53.050 -0.084 0.000 0.959 18 N CB 1.171 39.609 38.487 -0.082 0.000 1.142 18 N HN 0.302 nan 8.380 nan 0.000 0.455 19 A N 2.077 124.812 122.820 -0.142 0.000 2.483 19 A HA 0.086 4.406 4.320 0.001 0.000 0.238 19 A C 0.338 177.736 177.584 -0.311 0.000 1.070 19 A CA -0.030 51.885 52.037 -0.202 0.000 0.770 19 A CB 0.146 19.042 19.000 -0.173 0.000 1.008 19 A HN 0.539 nan 8.150 nan 0.000 0.497 20 M N 2.880 122.171 119.600 -0.516 0.000 2.238 20 M HA 0.194 4.675 4.480 0.001 0.000 0.347 20 M C -1.856 173.966 176.300 -0.797 0.000 1.173 20 M CA -2.322 52.459 55.300 -0.865 0.000 1.147 20 M CB -0.010 31.577 32.600 -1.688 0.000 1.547 20 M HN 0.410 nan 8.290 nan 0.000 0.455 21 P HA 0.178 nan 4.420 nan 0.000 0.230 21 P C -1.535 175.758 177.300 -0.012 0.000 1.791 21 P CA 0.101 63.067 63.100 -0.223 0.000 1.020 21 P CB -0.847 30.796 31.700 -0.095 0.000 1.977 22 W N -0.291 121.015 121.300 0.009 0.000 3.059 22 W HA 0.560 5.221 4.660 0.001 0.000 0.329 22 W C -1.853 174.681 176.519 0.026 0.000 1.246 22 W CA -1.120 56.258 57.345 0.054 0.000 1.190 22 W CB 0.152 29.540 29.460 -0.120 0.000 1.423 22 W HN -0.164 nan 8.180 nan 0.000 0.571 23 N N 1.764 120.705 118.700 0.401 0.000 2.577 23 N HA 0.434 5.175 4.740 0.001 0.000 0.275 23 N C -1.893 173.694 175.510 0.128 0.000 1.091 23 N CA -0.364 52.817 53.050 0.218 0.000 0.843 23 N CB 0.950 39.511 38.487 0.123 0.000 1.295 23 N HN 0.674 nan 8.380 nan 0.000 0.530 24 L N 4.939 126.203 121.223 0.069 0.000 2.488 24 L HA 0.419 4.759 4.340 0.001 0.000 0.250 24 L C -1.536 175.264 176.870 -0.115 0.000 1.280 24 L CA -1.446 53.315 54.840 -0.131 0.000 0.929 24 L CB 1.882 43.729 42.059 -0.352 0.000 1.200 24 L HN 0.210 nan 8.230 nan 0.000 0.495 25 P HA -0.184 nan 4.420 nan 0.000 0.218 25 P C 1.531 178.807 177.300 -0.039 0.000 1.148 25 P CA 1.221 64.305 63.100 -0.028 0.000 0.822 25 P CB 0.432 32.127 31.700 -0.009 0.000 0.784 26 A N 0.196 122.946 122.820 -0.116 0.000 1.933 26 A HA -0.228 4.093 4.320 0.001 0.000 0.218 26 A C 2.185 179.779 177.584 0.017 0.000 1.175 26 A CA 2.193 54.188 52.037 -0.070 0.000 0.628 26 A CB -1.585 17.318 19.000 -0.163 0.000 0.814 26 A HN 0.190 nan 8.150 nan 0.000 0.444 27 D N -0.519 119.793 120.400 -0.148 0.000 2.183 27 D HA -0.055 4.586 4.640 0.001 0.000 0.203 27 D C 1.763 178.178 176.300 0.192 0.000 0.969 27 D CA 0.804 54.837 54.000 0.054 0.000 0.842 27 D CB -0.158 40.539 40.800 -0.172 0.000 0.957 27 D HN 0.407 nan 8.370 nan 0.000 0.484 28 L N -0.095 121.185 121.223 0.096 0.000 2.156 28 L HA -0.000 4.340 4.340 0.001 0.000 0.208 28 L C 2.473 179.458 176.870 0.193 0.000 1.095 28 L CA 0.894 55.813 54.840 0.132 0.000 0.770 28 L CB -0.361 41.728 42.059 0.050 0.000 0.914 28 L HN 0.100 nan 8.230 nan 0.000 0.439 29 A N -0.191 122.713 122.820 0.139 0.000 1.930 29 A HA -0.252 4.068 4.320 0.001 0.000 0.217 29 A C 2.137 179.783 177.584 0.103 0.000 1.175 29 A CA 1.263 53.362 52.037 0.103 0.000 0.627 29 A CB -0.860 18.190 19.000 0.084 0.000 0.815 29 A HN 0.707 nan 8.150 nan 0.000 0.443 30 W N -0.149 121.111 121.300 -0.067 0.000 2.381 30 W HA -0.206 4.454 4.660 0.001 0.000 0.301 30 W C 1.782 178.226 176.519 -0.126 0.000 1.205 30 W CA 1.622 58.840 57.345 -0.212 0.000 1.285 30 W CB -0.682 28.478 29.460 -0.501 0.000 1.133 30 W HN 0.390 nan 8.180 nan 0.000 0.521 31 F N 2.377 122.325 119.950 -0.003 0.000 2.134 31 F HA -0.178 4.349 4.527 0.001 0.000 0.299 31 F C 2.652 178.321 175.800 -0.219 0.000 1.097 31 F CA 2.967 60.888 58.000 -0.131 0.000 1.264 31 F CB -0.718 38.292 39.000 0.017 0.000 1.001 31 F HN -0.189 nan 8.300 nan 0.000 0.479 32 K N 0.398 120.791 120.400 -0.012 0.000 2.002 32 K HA -0.248 4.072 4.320 0.001 0.000 0.209 32 K C 2.511 178.939 176.600 -0.287 0.000 1.048 32 K CA 1.627 57.834 56.287 -0.134 0.000 0.930 32 K CB -0.388 32.126 32.500 0.022 0.000 0.714 32 K HN 0.257 nan 8.250 nan 0.000 0.438 33 R N 0.401 120.744 120.500 -0.261 0.000 2.117 33 R HA -0.135 4.206 4.340 0.001 0.000 0.243 33 R C 1.363 177.410 176.300 -0.422 0.000 1.143 33 R CA 1.873 57.801 56.100 -0.288 0.000 0.968 33 R CB -0.146 30.005 30.300 -0.250 0.000 0.863 33 R HN 0.264 nan 8.270 nan 0.000 0.444 34 N N -0.620 117.700 118.700 -0.633 0.000 2.422 34 N HA -0.047 4.693 4.740 0.001 0.000 0.181 34 N C 0.912 175.997 175.510 -0.707 0.000 1.080 34 N CA 1.458 54.046 53.050 -0.769 0.000 0.893 34 N CB 0.716 38.497 38.487 -1.176 0.000 0.973 34 N HN 0.465 nan 8.380 nan 0.000 0.456 35 T N -2.730 111.423 114.554 -0.668 0.000 2.975 35 T HA 0.204 4.555 4.350 0.001 0.000 0.257 35 T C 0.699 175.176 174.700 -0.372 0.000 1.003 35 T CA -0.401 61.348 62.100 -0.584 0.000 0.932 35 T CB 0.143 68.531 68.868 -0.799 0.000 1.087 35 T HN -0.136 nan 8.240 nan 0.000 0.512 36 L N 3.324 124.356 121.223 -0.319 0.000 2.559 36 L HA 0.133 4.473 4.340 0.001 0.000 0.282 36 L C 0.234 177.004 176.870 -0.165 0.000 1.232 36 L CA 1.324 56.042 54.840 -0.203 0.000 0.885 36 L CB -0.423 41.538 42.059 -0.164 0.000 1.131 36 L HN 0.334 nan 8.230 nan 0.000 0.498 37 D N 1.497 121.823 120.400 -0.123 0.000 3.076 37 D HA -0.208 4.433 4.640 0.001 0.000 0.218 37 D C -0.186 176.049 176.300 -0.110 0.000 1.156 37 D CA 1.085 55.023 54.000 -0.102 0.000 0.921 37 D CB -0.684 40.061 40.800 -0.093 0.000 1.113 37 D HN 0.617 nan 8.370 nan 0.000 0.418 38 K N -0.227 120.093 120.400 -0.134 0.000 2.395 38 K HA 0.579 4.900 4.320 0.001 0.000 0.247 38 K C -2.713 173.814 176.600 -0.122 0.000 0.973 38 K CA -1.690 54.519 56.287 -0.131 0.000 0.828 38 K CB 2.564 34.962 32.500 -0.170 0.000 1.272 38 K HN -0.210 nan 8.250 nan 0.000 0.439 39 P HA 0.155 nan 4.420 nan 0.000 0.282 39 P C -1.101 176.125 177.300 -0.122 0.000 1.249 39 P CA -0.662 62.377 63.100 -0.101 0.000 0.806 39 P CB 0.958 32.607 31.700 -0.085 0.000 0.984 40 V N 0.224 120.067 119.914 -0.117 0.000 2.656 40 V HA 0.626 4.746 4.120 0.001 0.000 0.307 40 V C -0.543 175.473 176.094 -0.129 0.000 1.051 40 V CA -0.790 61.439 62.300 -0.118 0.000 0.893 40 V CB 1.902 33.683 31.823 -0.071 0.000 0.999 40 V HN 0.310 nan 8.190 nan 0.000 0.426 41 I N 6.139 126.609 120.570 -0.166 0.000 2.406 41 I HA 0.660 4.830 4.170 0.001 0.000 0.290 41 I C -0.075 175.946 176.117 -0.159 0.000 0.999 41 I CA -0.475 60.708 61.300 -0.194 0.000 1.124 41 I CB 1.855 39.651 38.000 -0.341 0.000 1.289 41 I HN 0.911 nan 8.210 nan 0.000 0.441 42 M N 4.356 123.887 119.600 -0.116 0.000 2.618 42 M HA 0.786 5.267 4.480 0.001 0.000 0.281 42 M C -0.666 175.610 176.300 -0.041 0.000 1.267 42 M CA -0.569 54.690 55.300 -0.069 0.000 0.845 42 M CB 2.251 34.848 32.600 -0.005 0.000 1.732 42 M HN 0.473 nan 8.290 nan 0.000 0.461 43 G N 0.613 109.415 108.800 0.004 0.000 2.535 43 G HA2 0.429 4.389 3.960 0.001 0.000 0.303 43 G HA3 0.429 4.389 3.960 0.001 0.000 0.303 43 G C 0.110 175.062 174.900 0.086 0.000 1.237 43 G CA -0.566 44.565 45.100 0.052 0.000 0.986 43 G HN 0.992 nan 8.290 nan 0.000 0.494 44 R N -1.252 119.297 120.500 0.080 0.000 2.096 44 R HA -0.072 4.269 4.340 0.001 0.000 0.235 44 R C 2.152 178.484 176.300 0.053 0.000 1.127 44 R CA 1.928 58.083 56.100 0.091 0.000 0.968 44 R CB -0.602 29.730 30.300 0.053 0.000 0.861 44 R HN 0.760 nan 8.270 nan 0.000 0.440 45 H N -1.330 117.816 119.070 0.127 0.000 2.389 45 H HA -0.004 4.552 4.556 0.001 0.000 0.299 45 H C 1.797 177.162 175.328 0.061 0.000 1.081 45 H CA 2.010 58.106 56.048 0.080 0.000 1.345 45 H CB -0.027 29.761 29.762 0.044 0.000 1.393 45 H HN 0.188 nan 8.280 nan 0.000 0.520 46 T N 0.682 115.342 114.554 0.178 0.000 2.746 46 T HA -0.223 4.127 4.350 0.001 0.000 0.267 46 T C 1.778 176.547 174.700 0.114 0.000 1.039 46 T CA 1.203 63.366 62.100 0.105 0.000 1.142 46 T CB -0.391 68.517 68.868 0.068 0.000 0.866 46 T HN 0.571 nan 8.240 nan 0.000 0.444 47 W N 2.253 123.527 121.300 -0.044 0.000 2.335 47 W HA -0.188 4.472 4.660 0.001 0.000 0.311 47 W C 1.753 178.254 176.519 -0.029 0.000 1.213 47 W CA 1.192 58.498 57.345 -0.065 0.000 1.274 47 W CB -0.047 29.354 29.460 -0.100 0.000 1.148 47 W HN 0.210 nan 8.180 nan 0.000 0.498 48 E N 0.386 120.466 120.200 -0.200 0.000 2.110 48 E HA -0.161 4.190 4.350 0.001 0.000 0.193 48 E C 2.233 178.699 176.600 -0.224 0.000 0.988 48 E CA 1.440 57.676 56.400 -0.273 0.000 0.804 48 E CB -0.875 28.783 29.700 -0.071 0.000 0.745 48 E HN 0.184 nan 8.360 nan 0.000 0.458 49 S N 0.641 116.267 115.700 -0.124 0.000 2.368 49 S HA -0.056 4.414 4.470 0.001 0.000 0.225 49 S C 2.090 176.591 174.600 -0.164 0.000 1.030 49 S CA 0.652 58.784 58.200 -0.114 0.000 0.999 49 S CB -0.138 63.021 63.200 -0.069 0.000 0.844 49 S HN 0.197 nan 8.310 nan 0.000 0.459 50 I N 0.344 120.797 120.570 -0.196 0.000 2.202 50 I HA -0.062 4.109 4.170 0.001 0.000 0.242 50 I C 2.123 178.069 176.117 -0.285 0.000 1.091 50 I CA 1.068 62.243 61.300 -0.209 0.000 1.368 50 I CB -0.593 37.322 38.000 -0.143 0.000 1.058 50 I HN 0.506 nan 8.210 nan 0.000 0.410 51 G N 1.549 110.062 108.800 -0.478 0.000 2.176 51 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 51 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 51 G C 0.239 174.882 174.900 -0.428 0.000 0.979 51 G CA 0.370 45.201 45.100 -0.447 0.000 0.641 51 G HN 0.613 nan 8.290 nan 0.000 0.530 52 R N -2.238 117.981 120.500 -0.467 0.000 3.062 52 R HA 0.519 4.860 4.340 0.001 0.000 0.279 52 R C -3.471 172.820 176.300 -0.016 0.000 1.003 52 R CA -1.343 54.646 56.100 -0.186 0.000 0.872 52 R CB -0.561 29.697 30.300 -0.071 0.000 1.280 52 R HN 0.062 nan 8.270 nan 0.000 0.516 53 P HA 0.084 nan 4.420 nan 0.000 0.266 53 P C -0.511 176.859 177.300 0.118 0.000 1.195 53 P CA -0.213 63.034 63.100 0.245 0.000 0.768 53 P CB 0.454 32.256 31.700 0.169 0.000 0.838 54 L N 5.293 126.583 121.223 0.112 0.000 2.360 54 L HA 0.265 4.606 4.340 0.001 0.000 0.276 54 L C -1.867 175.029 176.870 0.044 0.000 1.121 54 L CA -1.849 53.039 54.840 0.080 0.000 0.845 54 L CB 0.356 42.481 42.059 0.110 0.000 1.143 54 L HN 0.234 nan 8.230 nan 0.000 0.452 55 P HA 0.138 nan 4.420 nan 0.000 0.275 55 P C 0.637 177.931 177.300 -0.010 0.000 1.228 55 P CA 0.056 63.162 63.100 0.010 0.000 0.786 55 P CB 1.033 32.737 31.700 0.007 0.000 0.927 56 G N 1.101 109.889 108.800 -0.019 0.000 2.153 56 G HA2 -0.269 3.691 3.960 0.001 0.000 0.252 56 G HA3 -0.269 3.691 3.960 0.001 0.000 0.252 56 G C 0.095 174.964 174.900 -0.053 0.000 0.994 56 G CA 0.022 45.100 45.100 -0.037 0.000 0.698 56 G HN 0.630 nan 8.290 nan 0.000 0.521 57 R N -0.944 119.529 120.500 -0.046 0.000 2.771 57 R HA 0.593 4.934 4.340 0.001 0.000 0.274 57 R C -0.262 176.005 176.300 -0.055 0.000 0.987 57 R CA -0.949 55.113 56.100 -0.064 0.000 0.908 57 R CB 1.466 31.721 30.300 -0.074 0.000 1.213 57 R HN 0.140 nan 8.270 nan 0.000 0.468 58 K N 1.652 122.011 120.400 -0.069 0.000 2.276 58 K HA 0.209 4.530 4.320 0.001 0.000 0.285 58 K C -0.812 175.734 176.600 -0.090 0.000 1.062 58 K CA -0.221 56.023 56.287 -0.072 0.000 0.918 58 K CB 0.566 33.023 32.500 -0.071 0.000 1.055 58 K HN 0.492 nan 8.250 nan 0.000 0.477 59 N N 5.528 124.164 118.700 -0.106 0.000 2.414 59 N HA 0.206 4.946 4.740 0.001 0.000 0.256 59 N C -0.897 174.461 175.510 -0.253 0.000 1.029 59 N CA -0.291 52.668 53.050 -0.152 0.000 0.948 59 N CB 0.976 39.385 38.487 -0.130 0.000 1.102 59 N HN 0.411 nan 8.380 nan 0.000 0.496 60 I N 3.809 124.234 120.570 -0.243 0.000 2.389 60 I HA 0.294 4.465 4.170 0.001 0.000 0.288 60 I C -0.411 175.508 176.117 -0.331 0.000 0.999 60 I CA -0.648 60.491 61.300 -0.269 0.000 1.129 60 I CB 1.442 39.347 38.000 -0.158 0.000 1.288 60 I HN 0.271 nan 8.210 nan 0.000 0.444 61 I N 7.278 127.543 120.570 -0.508 0.000 2.312 61 I HA 0.310 4.481 4.170 0.001 0.000 0.290 61 I C -0.203 175.801 176.117 -0.188 0.000 1.008 61 I CA -0.644 60.352 61.300 -0.507 0.000 1.226 61 I CB 1.171 38.493 38.000 -1.128 0.000 1.371 61 I HN 0.466 nan 8.210 nan 0.000 0.468 62 L N 6.076 127.263 121.223 -0.061 0.000 2.260 62 L HA 0.508 4.848 4.340 0.001 0.000 0.289 62 L C 0.045 176.966 176.870 0.084 0.000 1.057 62 L CA 0.257 55.127 54.840 0.050 0.000 0.811 62 L CB 0.860 42.982 42.059 0.104 0.000 1.184 62 L HN 0.833 nan 8.230 nan 0.000 0.429 63 S N 1.515 117.287 115.700 0.120 0.000 2.552 63 S HA 0.167 4.637 4.470 0.001 0.000 0.272 63 S C 0.388 175.045 174.600 0.094 0.000 1.150 63 S CA -0.021 58.253 58.200 0.122 0.000 0.849 63 S CB 1.651 64.963 63.200 0.186 0.000 1.113 63 S HN 0.675 nan 8.310 nan 0.000 0.458 64 S N 1.872 117.610 115.700 0.064 0.000 2.603 64 S HA 0.195 4.666 4.470 0.001 0.000 0.220 64 S C 0.518 175.127 174.600 0.014 0.000 0.967 64 S CA 0.099 58.321 58.200 0.037 0.000 0.920 64 S CB -0.194 63.025 63.200 0.031 0.000 0.773 64 S HN 0.614 nan 8.310 nan 0.000 0.529 65 Q N 1.165 120.973 119.800 0.013 0.000 2.527 65 Q HA 0.577 4.918 4.340 0.001 0.000 0.220 65 Q C -2.066 173.851 176.000 -0.138 0.000 1.014 65 Q CA -1.457 54.318 55.803 -0.047 0.000 0.978 65 Q CB -0.523 28.189 28.738 -0.043 0.000 1.245 65 Q HN 0.210 nan 8.270 nan 0.000 0.513 66 P HA 0.397 nan 4.420 nan 0.000 0.280 66 P C 0.023 176.796 177.300 -0.879 0.000 1.244 66 P CA 0.060 62.918 63.100 -0.404 0.000 0.784 66 P CB 0.343 nan 31.700 nan 0.000 0.913 67 G N 1.144 109.183 108.800 -1.268 0.000 2.335 67 G HA2 0.433 4.393 3.960 0.001 0.000 0.268 67 G HA3 0.433 4.393 3.960 0.001 0.000 0.268 67 G C 0.998 175.150 174.900 -1.248 0.000 1.228 67 G CA 0.861 44.372 45.100 -2.648 0.000 0.968 67 G HN 0.806 nan 8.290 nan 0.000 0.459 68 T N 0.826 114.848 114.554 -0.886 0.000 3.129 68 T HA 0.203 4.553 4.350 0.001 0.000 0.251 68 T C 0.718 175.483 174.700 0.109 0.000 1.117 68 T CA 0.512 62.512 62.100 -0.167 0.000 1.034 68 T CB 0.132 69.037 68.868 0.062 0.000 0.968 68 T HN 0.480 nan 8.240 nan 0.000 0.526 69 D N -0.018 120.570 120.400 0.313 0.000 2.934 69 D HA 0.118 4.759 4.640 0.001 0.000 0.230 69 D C -0.319 176.208 176.300 0.377 0.000 1.204 69 D CA -0.333 53.897 54.000 0.384 0.000 0.873 69 D CB 1.952 43.045 40.800 0.489 0.000 1.645 69 D HN 0.251 nan 8.370 nan 0.000 0.502 70 D N 2.008 122.528 120.400 0.200 0.000 2.347 70 D HA -0.068 4.573 4.640 0.001 0.000 0.213 70 D C 0.768 177.126 176.300 0.097 0.000 0.985 70 D CA 0.135 54.217 54.000 0.137 0.000 0.879 70 D CB 0.332 41.181 40.800 0.083 0.000 0.919 70 D HN 0.309 nan 8.370 nan 0.000 0.526 71 R N 0.675 121.232 120.500 0.094 0.000 2.299 71 R HA 0.145 4.486 4.340 0.001 0.000 0.197 71 R C 0.953 177.232 176.300 -0.035 0.000 0.971 71 R CA 0.187 56.314 56.100 0.046 0.000 1.030 71 R CB 0.430 30.777 30.300 0.078 0.000 0.932 71 R HN 0.193 nan 8.270 nan 0.000 0.477 72 V N -3.641 116.198 119.914 -0.125 0.000 3.141 72 V HA 0.516 4.636 4.120 0.001 0.000 0.312 72 V C -0.371 175.518 176.094 -0.341 0.000 1.157 72 V CA -1.006 61.102 62.300 -0.319 0.000 1.041 72 V CB 2.204 33.631 31.823 -0.661 0.000 1.071 72 V HN -0.166 nan 8.190 nan 0.000 0.441 73 T N 2.137 116.479 114.554 -0.352 0.000 2.806 73 T HA 0.496 4.847 4.350 0.001 0.000 0.290 73 T C -1.119 173.375 174.700 -0.343 0.000 0.966 73 T CA 0.373 62.343 62.100 -0.216 0.000 1.060 73 T CB 0.511 69.300 68.868 -0.131 0.000 0.927 73 T HN 0.687 nan 8.240 nan 0.000 0.485 74 W N 3.531 124.748 121.300 -0.137 0.000 2.376 74 W HA 0.571 5.231 4.660 0.001 0.000 0.312 74 W C -0.137 176.332 176.519 -0.083 0.000 1.060 74 W CA -0.802 56.460 57.345 -0.138 0.000 1.221 74 W CB 1.010 30.386 29.460 -0.141 0.000 1.281 74 W HN 0.516 nan 8.180 nan 0.000 0.456 75 V N 0.090 120.087 119.914 0.138 0.000 2.864 75 V HA 0.897 5.017 4.120 0.001 0.000 0.314 75 V C 0.123 176.278 176.094 0.101 0.000 1.073 75 V CA -0.784 61.573 62.300 0.095 0.000 0.956 75 V CB 1.361 33.218 31.823 0.057 0.000 1.023 75 V HN 0.550 nan 8.190 nan 0.000 0.435 76 K N 1.007 121.451 120.400 0.074 0.000 2.355 76 K HA 0.652 4.972 4.320 0.001 0.000 0.198 76 K C 0.775 177.405 176.600 0.050 0.000 1.039 76 K CA 0.677 57.001 56.287 0.061 0.000 1.075 76 K CB -0.121 32.404 32.500 0.041 0.000 0.870 76 K HN 1.602 nan 8.250 nan 0.000 0.540 77 S N -2.107 113.624 115.700 0.051 0.000 2.618 77 S HA 0.463 4.934 4.470 0.001 0.000 0.277 77 S C 0.841 175.472 174.600 0.051 0.000 1.138 77 S CA 0.058 58.279 58.200 0.035 0.000 0.844 77 S CB 1.590 64.801 63.200 0.018 0.000 1.127 77 S HN 0.015 nan 8.310 nan 0.000 0.474 78 V N 1.499 121.414 119.914 0.001 0.000 2.358 78 V HA -0.131 3.990 4.120 0.001 0.000 0.246 78 V C 1.912 178.038 176.094 0.053 0.000 1.047 78 V CA 2.621 64.913 62.300 -0.014 0.000 1.035 78 V CB -1.155 30.501 31.823 -0.277 0.000 0.658 78 V HN 0.949 nan 8.190 nan 0.000 0.452 79 D N -0.401 120.007 120.400 0.015 0.000 2.097 79 D HA -0.184 4.457 4.640 0.001 0.000 0.197 79 D C 2.152 178.483 176.300 0.052 0.000 0.984 79 D CA 1.295 55.315 54.000 0.033 0.000 0.826 79 D CB -0.144 40.665 40.800 0.015 0.000 0.973 79 D HN 0.483 nan 8.370 nan 0.000 0.460 80 E N 0.350 120.578 120.200 0.047 0.000 2.085 80 E HA -0.202 4.149 4.350 0.001 0.000 0.194 80 E C 2.117 178.752 176.600 0.059 0.000 0.994 80 E CA 1.100 57.527 56.400 0.046 0.000 0.801 80 E CB -0.106 29.620 29.700 0.044 0.000 0.743 80 E HN 0.285 nan 8.360 nan 0.000 0.453 81 A N 0.837 123.712 122.820 0.092 0.000 1.877 81 A HA -0.198 4.123 4.320 0.001 0.000 0.216 81 A C 2.173 179.816 177.584 0.097 0.000 1.186 81 A CA 1.297 53.396 52.037 0.103 0.000 0.620 81 A CB -0.637 18.490 19.000 0.210 0.000 0.822 81 A HN 0.186 nan 8.150 nan 0.000 0.443 82 I N -0.227 120.429 120.570 0.145 0.000 2.226 82 I HA -0.284 3.887 4.170 0.001 0.000 0.245 82 I C 2.961 179.115 176.117 0.061 0.000 1.100 82 I CA 1.019 62.390 61.300 0.119 0.000 1.374 82 I CB -0.376 37.713 38.000 0.148 0.000 1.057 82 I HN 0.365 nan 8.210 nan 0.000 0.413 83 A N 0.892 123.743 122.820 0.052 0.000 1.902 83 A HA -0.188 4.133 4.320 0.001 0.000 0.217 83 A C 2.567 180.161 177.584 0.018 0.000 1.181 83 A CA 1.851 53.906 52.037 0.031 0.000 0.623 83 A CB -0.864 18.152 19.000 0.027 0.000 0.818 83 A HN 0.434 nan 8.150 nan 0.000 0.443 84 A N -0.922 121.907 122.820 0.015 0.000 1.986 84 A HA -0.209 4.112 4.320 0.001 0.000 0.220 84 A C 2.214 179.791 177.584 -0.013 0.000 1.171 84 A CA 1.781 53.817 52.037 -0.002 0.000 0.640 84 A CB -1.298 17.696 19.000 -0.011 0.000 0.811 84 A HN 0.655 nan 8.150 nan 0.000 0.451 85 C N -1.849 117.445 119.300 -0.009 0.000 2.432 85 C HA 0.406 4.867 4.460 0.001 0.000 0.280 85 C C 1.849 176.830 174.990 -0.016 0.000 1.353 85 C CA 0.226 59.232 59.018 -0.021 0.000 1.766 85 C CB -1.726 26.001 27.740 -0.021 0.000 1.924 85 C HN 1.205 nan 8.230 nan 0.000 0.509 86 G N 0.160 108.957 108.800 -0.005 0.000 2.632 86 G HA2 -0.168 3.792 3.960 0.001 0.000 0.224 86 G HA3 -0.168 3.792 3.960 0.001 0.000 0.224 86 G C -0.901 173.997 174.900 -0.003 0.000 1.341 86 G CA -0.049 45.048 45.100 -0.005 0.000 0.880 86 G HN 0.331 nan 8.290 nan 0.000 0.566 87 D N 1.096 121.493 120.400 -0.004 0.000 2.456 87 D HA 0.464 5.105 4.640 0.001 0.000 0.219 87 D C 0.502 176.797 176.300 -0.008 0.000 1.126 87 D CA 0.535 54.534 54.000 -0.003 0.000 0.890 87 D CB 0.727 41.527 40.800 -0.001 0.000 1.025 87 D HN 0.988 nan 8.370 nan 0.000 0.511 88 V N 1.788 121.696 119.914 -0.009 0.000 3.001 88 V HA 0.528 4.649 4.120 0.001 0.000 0.314 88 V C -1.788 174.300 176.094 -0.010 0.000 1.099 88 V CA -1.453 60.838 62.300 -0.015 0.000 0.989 88 V CB 1.468 33.275 31.823 -0.027 0.000 1.040 88 V HN 0.117 nan 8.190 nan 0.000 0.434 89 P HA 0.057 nan 4.420 nan 0.000 0.217 89 P C 0.144 177.442 177.300 -0.002 0.000 1.150 89 P CA 1.101 64.196 63.100 -0.008 0.000 0.832 89 P CB 0.397 32.089 31.700 -0.014 0.000 0.787 90 E N -0.775 119.416 120.200 -0.014 0.000 2.308 90 E HA 0.495 4.845 4.350 0.001 0.000 0.275 90 E C -1.310 175.272 176.600 -0.031 0.000 0.890 90 E CA -0.658 55.739 56.400 -0.006 0.000 0.754 90 E CB 1.556 31.252 29.700 -0.007 0.000 1.207 90 E HN -0.130 nan 8.360 nan 0.000 0.426 91 I N 4.146 124.704 120.570 -0.019 0.000 2.404 91 I HA 0.348 4.519 4.170 0.001 0.000 0.293 91 I C -0.287 175.785 176.117 -0.075 0.000 0.992 91 I CA -0.898 60.369 61.300 -0.055 0.000 1.149 91 I CB 1.467 39.443 38.000 -0.040 0.000 1.315 91 I HN 0.409 nan 8.210 nan 0.000 0.446 92 M N 6.267 125.791 119.600 -0.126 0.000 2.180 92 M HA 0.389 4.870 4.480 0.001 0.000 0.350 92 M C -0.697 175.520 176.300 -0.139 0.000 1.125 92 M CA -0.752 54.466 55.300 -0.136 0.000 1.031 92 M CB 1.548 34.014 32.600 -0.223 0.000 1.623 92 M HN 0.157 nan 8.290 nan 0.000 0.451 93 V N 5.696 125.558 119.914 -0.086 0.000 2.333 93 V HA 0.270 4.391 4.120 0.001 0.000 0.274 93 V C 1.063 177.212 176.094 0.091 0.000 1.028 93 V CA -0.326 61.899 62.300 -0.126 0.000 0.851 93 V CB 0.826 32.507 31.823 -0.237 0.000 1.000 93 V HN 0.877 nan 8.190 nan 0.000 0.456 94 I N 2.284 122.882 120.570 0.046 0.000 3.861 94 I HA 0.719 4.889 4.170 0.001 0.000 0.329 94 I C 0.825 176.946 176.117 0.006 0.000 1.321 94 I CA 0.287 61.698 61.300 0.185 0.000 1.126 94 I CB -0.239 37.920 38.000 0.265 0.000 1.018 94 I HN 0.716 nan 8.210 nan 0.000 0.407 95 G N 0.526 109.038 108.800 -0.480 0.000 2.631 95 G HA2 0.039 3.999 3.960 0.001 0.000 0.504 95 G HA3 0.039 3.999 3.960 0.001 0.000 0.504 95 G C -0.007 174.692 174.900 -0.334 0.000 1.306 95 G CA -0.619 43.931 45.100 -0.916 0.000 0.897 95 G HN 0.644 nan 8.290 nan 0.000 0.520 96 G N -0.963 107.717 108.800 -0.200 0.000 2.485 96 G HA2 0.574 4.535 3.960 0.001 0.000 0.260 96 G HA3 0.574 4.535 3.960 0.001 0.000 0.260 96 G C 1.702 176.462 174.900 -0.234 0.000 1.459 96 G CA 1.042 46.030 45.100 -0.187 0.000 1.060 96 G HN 1.980 nan 8.290 nan 0.000 0.546 97 G N -0.247 108.588 108.800 0.059 0.000 2.529 97 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 97 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 97 G C 1.893 176.861 174.900 0.114 0.000 1.177 97 G CA 1.045 46.253 45.100 0.180 0.000 0.773 97 G HN 0.402 nan 8.290 nan 0.000 0.573 98 R N -0.071 120.473 120.500 0.073 0.000 2.081 98 R HA 0.001 4.342 4.340 0.001 0.000 0.235 98 R C 2.742 179.092 176.300 0.084 0.000 1.131 98 R CA 0.940 57.086 56.100 0.075 0.000 0.960 98 R CB -1.176 29.168 30.300 0.074 0.000 0.856 98 R HN 0.366 nan 8.270 nan 0.000 0.436 99 V N 0.608 120.554 119.914 0.055 0.000 2.343 99 V HA -0.259 3.862 4.120 0.001 0.000 0.247 99 V C 2.002 178.215 176.094 0.199 0.000 1.051 99 V CA 1.650 64.017 62.300 0.112 0.000 1.036 99 V CB -0.591 31.230 31.823 -0.003 0.000 0.654 99 V HN 0.177 nan 8.190 nan 0.000 0.451 100 Y N 0.569 120.967 120.300 0.164 0.000 2.242 100 Y HA -0.151 4.400 4.550 0.001 0.000 0.291 100 Y C 2.471 178.398 175.900 0.044 0.000 1.137 100 Y CA 1.155 59.320 58.100 0.107 0.000 1.181 100 Y CB -0.642 37.778 38.460 -0.066 0.000 0.989 100 Y HN 0.350 nan 8.280 nan 0.000 0.527 101 E N -0.013 120.283 120.200 0.159 0.000 2.085 101 E HA -0.280 4.071 4.350 0.001 0.000 0.194 101 E C 2.049 178.689 176.600 0.067 0.000 0.994 101 E CA 1.701 58.146 56.400 0.075 0.000 0.801 101 E CB -0.197 29.535 29.700 0.053 0.000 0.743 101 E HN 0.590 nan 8.360 nan 0.000 0.453 102 Q N -0.790 119.045 119.800 0.057 0.000 2.167 102 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 102 Q C 1.446 177.305 176.000 -0.234 0.000 0.970 102 Q CA 1.075 56.817 55.803 -0.102 0.000 0.855 102 Q CB 0.049 28.674 28.738 -0.188 0.000 0.911 102 Q HN 0.275 nan 8.270 nan 0.000 0.438 103 F N -0.498 119.506 119.950 0.090 0.000 2.746 103 F HA 0.097 4.625 4.527 0.001 0.000 0.297 103 F C 1.708 177.591 175.800 0.137 0.000 1.113 103 F CA -0.080 57.986 58.000 0.110 0.000 1.367 103 F CB 0.135 39.212 39.000 0.129 0.000 1.111 103 F HN 0.019 nan 8.300 nan 0.000 0.590 104 L N 1.597 122.985 121.223 0.274 0.000 1.978 104 L HA -0.214 4.127 4.340 0.001 0.000 0.218 104 L C -0.229 176.800 176.870 0.266 0.000 1.075 104 L CA 2.151 57.140 54.840 0.249 0.000 0.767 104 L CB -1.578 40.573 42.059 0.152 0.000 0.890 104 L HN 0.055 nan 8.230 nan 0.000 0.434 105 P HA -0.194 nan 4.420 nan 0.000 0.217 105 P C 0.951 178.333 177.300 0.136 0.000 1.148 105 P CA 1.634 64.818 63.100 0.140 0.000 0.828 105 P CB -0.103 31.640 31.700 0.072 0.000 0.783 106 K N -1.022 119.471 120.400 0.155 0.000 2.379 106 K HA 0.285 4.605 4.320 0.001 0.000 0.194 106 K C 1.069 177.794 176.600 0.210 0.000 1.031 106 K CA -0.086 56.294 56.287 0.156 0.000 1.037 106 K CB 0.077 32.669 32.500 0.154 0.000 0.824 106 K HN 0.054 nan 8.250 nan 0.000 0.516 107 A N 1.114 124.109 122.820 0.293 0.000 2.407 107 A HA 0.321 4.642 4.320 0.001 0.000 0.248 107 A C 1.045 178.836 177.584 0.345 0.000 1.082 107 A CA 0.278 52.523 52.037 0.348 0.000 0.785 107 A CB 0.381 19.646 19.000 0.442 0.000 1.020 107 A HN 0.353 nan 8.150 nan 0.000 0.489 108 Q N 0.842 120.813 119.800 0.286 0.000 2.280 108 Q HA 0.373 4.714 4.340 0.001 0.000 0.228 108 Q C 0.561 176.767 176.000 0.342 0.000 0.857 108 Q CA 1.299 57.216 55.803 0.189 0.000 0.939 108 Q CB 0.138 28.931 28.738 0.091 0.000 1.114 108 Q HN 0.807 nan 8.270 nan 0.000 0.514 109 K N -0.669 119.967 120.400 0.392 0.000 2.532 109 K HA 0.773 5.093 4.320 0.001 0.000 0.265 109 K C -1.912 174.769 176.600 0.135 0.000 0.948 109 K CA -0.630 55.821 56.287 0.274 0.000 0.842 109 K CB 1.888 34.430 32.500 0.069 0.000 1.392 109 K HN 0.243 nan 8.250 nan 0.000 0.436 110 L N 3.102 124.278 121.223 -0.078 0.000 2.410 110 L HA 0.497 4.838 4.340 0.001 0.000 0.270 110 L C -1.507 175.277 176.870 -0.144 0.000 0.983 110 L CA -0.944 53.805 54.840 -0.152 0.000 0.822 110 L CB 1.581 43.355 42.059 -0.475 0.000 1.285 110 L HN 0.559 nan 8.230 nan 0.000 0.409 111 Y N 3.793 124.078 120.300 -0.025 0.000 2.345 111 Y HA 0.628 5.179 4.550 0.001 0.000 0.331 111 Y C -0.310 175.633 175.900 0.071 0.000 0.959 111 Y CA -0.545 57.638 58.100 0.138 0.000 1.204 111 Y CB 1.330 39.873 38.460 0.137 0.000 1.135 111 Y HN 0.317 nan 8.280 nan 0.000 0.477 112 L N 2.838 124.140 121.223 0.132 0.000 2.342 112 L HA 0.674 5.014 4.340 0.001 0.000 0.271 112 L C -0.318 176.440 176.870 -0.186 0.000 1.008 112 L CA -0.761 53.967 54.840 -0.187 0.000 0.818 112 L CB 2.381 44.137 42.059 -0.505 0.000 1.296 112 L HN 0.466 nan 8.230 nan 0.000 0.427 113 T N 0.948 115.336 114.554 -0.276 0.000 2.809 113 T HA 0.353 4.704 4.350 0.001 0.000 0.296 113 T C -0.514 173.902 174.700 -0.474 0.000 1.015 113 T CA -0.530 61.401 62.100 -0.283 0.000 0.954 113 T CB 0.072 68.841 68.868 -0.164 0.000 0.950 113 T HN 0.301 nan 8.240 nan 0.000 0.450 114 H N 3.754 122.727 119.070 -0.161 0.000 2.652 114 H HA 0.381 4.937 4.556 0.001 0.000 0.298 114 H C -0.082 175.129 175.328 -0.195 0.000 1.076 114 H CA -0.327 55.634 56.048 -0.145 0.000 1.360 114 H CB 0.779 30.495 29.762 -0.076 0.000 1.421 114 H HN 0.483 nan 8.280 nan 0.000 0.464 115 I N 2.981 123.446 120.570 -0.175 0.000 2.377 115 I HA 0.024 4.195 4.170 0.001 0.000 0.293 115 I C 0.443 176.477 176.117 -0.138 0.000 0.987 115 I CA -0.605 60.527 61.300 -0.280 0.000 1.185 115 I CB 1.462 39.021 38.000 -0.735 0.000 1.341 115 I HN 0.386 nan 8.210 nan 0.000 0.455 116 D N 7.215 127.585 120.400 -0.049 0.000 2.671 116 D HA 0.296 4.937 4.640 0.001 0.000 0.228 116 D C -0.103 176.257 176.300 0.100 0.000 1.102 116 D CA 0.293 54.323 54.000 0.051 0.000 1.044 116 D CB 0.344 41.208 40.800 0.106 0.000 1.113 116 D HN 0.546 nan 8.370 nan 0.000 0.480 117 A N 1.515 124.342 122.820 0.013 0.000 2.422 117 A HA 0.398 4.718 4.320 0.001 0.000 0.302 117 A C -0.230 177.414 177.584 0.100 0.000 1.041 117 A CA -0.842 51.229 52.037 0.055 0.000 0.708 117 A CB 1.697 20.606 19.000 -0.152 0.000 1.257 117 A HN 0.110 nan 8.150 nan 0.000 0.414 118 E N 1.679 121.953 120.200 0.122 0.000 2.081 118 E HA 0.472 4.823 4.350 0.001 0.000 0.281 118 E C -1.031 175.627 176.600 0.096 0.000 0.986 118 E CA -0.470 55.989 56.400 0.099 0.000 0.796 118 E CB 1.792 31.543 29.700 0.084 0.000 1.085 118 E HN 0.309 nan 8.360 nan 0.000 0.398 119 V N 3.105 123.070 119.914 0.085 0.000 2.680 119 V HA 0.140 4.261 4.120 0.001 0.000 0.309 119 V C -0.111 176.002 176.094 0.031 0.000 1.052 119 V CA -0.978 61.353 62.300 0.052 0.000 0.908 119 V CB 2.017 33.871 31.823 0.052 0.000 1.001 119 V HN 0.615 nan 8.190 nan 0.000 0.431 120 E N 2.581 122.789 120.200 0.013 0.000 2.289 120 E HA 0.602 4.952 4.350 0.001 0.000 0.278 120 E C 0.175 176.767 176.600 -0.013 0.000 1.032 120 E CA -0.163 56.244 56.400 0.012 0.000 0.854 120 E CB 1.458 31.165 29.700 0.012 0.000 1.046 120 E HN 0.872 nan 8.360 nan 0.000 0.409 121 G N 1.853 110.643 108.800 -0.016 0.000 2.698 121 G HA2 0.110 4.071 3.960 0.001 0.000 0.293 121 G HA3 0.110 4.071 3.960 0.001 0.000 0.293 121 G C -0.398 174.472 174.900 -0.051 0.000 1.437 121 G CA -0.512 44.553 45.100 -0.058 0.000 0.852 121 G HN 0.389 nan 8.290 nan 0.000 0.499 122 D N -0.194 120.180 120.400 -0.044 0.000 2.149 122 D HA 0.047 4.688 4.640 0.001 0.000 0.206 122 D C 1.134 177.451 176.300 0.028 0.000 0.967 122 D CA 1.260 55.268 54.000 0.013 0.000 0.848 122 D CB 0.238 41.049 40.800 0.018 0.000 0.998 122 D HN 0.343 nan 8.370 nan 0.000 0.474 123 T N 1.111 115.635 114.554 -0.050 0.000 2.909 123 T HA 0.287 4.637 4.350 0.001 0.000 0.289 123 T C 0.072 174.660 174.700 -0.187 0.000 1.005 123 T CA -0.224 61.878 62.100 0.004 0.000 1.084 123 T CB 1.372 70.255 68.868 0.026 0.000 0.975 123 T HN 0.066 nan 8.240 nan 0.000 0.509 124 H N 0.222 119.371 119.070 0.131 0.000 2.865 124 H HA 0.336 4.892 4.556 0.001 0.000 0.372 124 H C -0.768 174.696 175.328 0.226 0.000 1.173 124 H CA -0.781 55.373 56.048 0.175 0.000 1.147 124 H CB 1.648 31.496 29.762 0.143 0.000 1.805 124 H HN 0.495 nan 8.280 nan 0.000 0.553 125 F N 3.558 123.647 119.950 0.231 0.000 2.471 125 F HA 0.156 4.683 4.527 0.001 0.000 0.353 125 F C -1.923 173.994 175.800 0.194 0.000 1.113 125 F CA -1.810 56.281 58.000 0.152 0.000 1.262 125 F CB 0.467 39.505 39.000 0.064 0.000 1.146 125 F HN 0.285 nan 8.300 nan 0.000 0.578 126 P HA -0.113 nan 4.420 nan 0.000 0.266 126 P C -0.798 176.518 177.300 0.027 0.000 1.186 126 P CA 0.154 63.130 63.100 -0.206 0.000 0.767 126 P CB 0.374 31.883 31.700 -0.319 0.000 0.820 127 D N 2.044 122.491 120.400 0.079 0.000 2.371 127 D HA 0.029 4.670 4.640 0.001 0.000 0.256 127 D C -0.775 175.641 176.300 0.193 0.000 1.193 127 D CA 0.085 54.153 54.000 0.112 0.000 0.881 127 D CB -0.017 40.809 40.800 0.044 0.000 1.143 127 D HN 0.265 nan 8.370 nan 0.000 0.473 128 Y N 0.021 120.390 120.300 0.114 0.000 2.341 128 Y HA 0.404 4.955 4.550 0.001 0.000 0.338 128 Y C -0.422 175.586 175.900 0.180 0.000 0.965 128 Y CA -1.325 56.862 58.100 0.145 0.000 1.108 128 Y CB 0.938 39.367 38.460 -0.052 0.000 1.180 128 Y HN 0.051 nan 8.280 nan 0.000 0.458 129 E N 6.328 126.710 120.200 0.303 0.000 1.941 129 E HA 0.230 4.580 4.350 0.001 0.000 0.275 129 E C -1.974 174.835 176.600 0.348 0.000 1.113 129 E CA -2.048 54.476 56.400 0.206 0.000 0.878 129 E CB 0.667 30.471 29.700 0.173 0.000 1.070 129 E HN 0.748 nan 8.360 nan 0.000 0.399 130 P HA -0.221 nan 4.420 nan 0.000 0.218 130 P C 1.090 178.546 177.300 0.260 0.000 1.147 130 P CA 2.054 65.354 63.100 0.334 0.000 0.827 130 P CB -0.026 31.818 31.700 0.241 0.000 0.778 131 D N -0.769 119.729 120.400 0.163 0.000 2.351 131 D HA -0.166 4.475 4.640 0.001 0.000 0.216 131 D C 1.433 177.782 176.300 0.081 0.000 0.968 131 D CA 1.041 55.103 54.000 0.103 0.000 0.899 131 D CB -0.818 40.020 40.800 0.063 0.000 0.907 131 D HN 0.172 nan 8.370 nan 0.000 0.514 132 D N -2.149 118.321 120.400 0.116 0.000 2.360 132 D HA 0.192 4.832 4.640 0.001 0.000 0.210 132 D C -0.557 175.581 176.300 -0.269 0.000 1.047 132 D CA -0.046 53.915 54.000 -0.064 0.000 0.854 132 D CB 0.218 40.980 40.800 -0.063 0.000 0.936 132 D HN 0.650 nan 8.370 nan 0.000 0.514 133 W N 0.954 122.323 121.300 0.116 0.000 2.844 133 W HA 0.359 5.019 4.660 0.001 0.000 0.340 133 W C -0.111 176.467 176.519 0.098 0.000 1.093 133 W CA -0.951 56.465 57.345 0.118 0.000 1.212 133 W CB 1.396 30.966 29.460 0.184 0.000 1.422 133 W HN -0.361 nan 8.180 nan 0.000 0.515 134 E N 1.567 121.947 120.200 0.300 0.000 2.133 134 E HA 0.340 4.691 4.350 0.001 0.000 0.274 134 E C -0.555 176.173 176.600 0.212 0.000 0.930 134 E CA -0.429 56.090 56.400 0.200 0.000 0.770 134 E CB 1.373 31.145 29.700 0.120 0.000 1.104 134 E HN 0.251 nan 8.360 nan 0.000 0.403 135 S N 3.811 119.618 115.700 0.178 0.000 2.422 135 S HA 0.101 4.571 4.470 0.001 0.000 0.283 135 S C 0.662 175.347 174.600 0.141 0.000 1.163 135 S CA -0.469 57.828 58.200 0.162 0.000 1.054 135 S CB 0.626 63.910 63.200 0.141 0.000 0.967 135 S HN 0.524 nan 8.310 nan 0.000 0.499 136 V N 3.316 123.328 119.914 0.163 0.000 3.578 136 V HA 0.591 4.712 4.120 0.001 0.000 0.290 136 V C -0.226 176.030 176.094 0.271 0.000 1.376 136 V CA -0.245 62.157 62.300 0.170 0.000 1.083 136 V CB -1.044 30.864 31.823 0.142 0.000 0.911 136 V HN 0.747 nan 8.190 nan 0.000 0.433 137 F N 0.748 120.749 119.950 0.086 0.000 2.669 137 F HA 0.696 5.223 4.527 0.001 0.000 0.315 137 F C -1.021 174.850 175.800 0.119 0.000 1.109 137 F CA 0.080 58.143 58.000 0.106 0.000 1.028 137 F CB 1.496 40.577 39.000 0.136 0.000 1.287 137 F HN 0.057 nan 8.300 nan 0.000 0.452 138 S N 5.137 120.363 115.700 -0.790 0.000 2.592 138 S HA 0.574 5.045 4.470 0.001 0.000 0.275 138 S C -2.013 172.199 174.600 -0.646 0.000 1.169 138 S CA -0.423 57.466 58.200 -0.518 0.000 0.958 138 S CB 1.692 64.787 63.200 -0.175 0.000 1.095 138 S HN 0.936 nan 8.310 nan 0.000 0.471 139 E N 3.811 123.733 120.200 -0.463 0.000 2.294 139 E HA 0.412 4.763 4.350 0.001 0.000 0.272 139 E C -1.724 174.757 176.600 -0.197 0.000 0.896 139 E CA -0.636 55.586 56.400 -0.298 0.000 0.802 139 E CB 1.119 30.726 29.700 -0.154 0.000 1.267 139 E HN 0.612 nan 8.360 nan 0.000 0.406 140 F N 4.489 124.195 119.950 -0.405 0.000 2.379 140 F HA 0.448 4.975 4.527 0.001 0.000 0.332 140 F C -0.677 174.693 175.800 -0.717 0.000 1.096 140 F CA -0.061 57.664 58.000 -0.459 0.000 1.105 140 F CB 0.828 39.632 39.000 -0.327 0.000 1.189 140 F HN 0.455 nan 8.300 nan 0.000 0.515 141 H N 3.714 121.798 119.070 -1.643 0.000 2.865 141 H HA 0.205 4.762 4.556 0.001 0.000 0.362 141 H C -1.039 173.359 175.328 -1.550 0.000 1.114 141 H CA -0.885 54.346 56.048 -1.363 0.000 1.208 141 H CB 1.836 30.683 29.762 -1.525 0.000 1.727 141 H HN 0.578 nan 8.280 nan 0.000 0.534 142 D N 0.884 120.902 120.400 -0.636 0.000 2.358 142 D HA 0.306 4.947 4.640 0.001 0.000 0.244 142 D C 0.382 176.567 176.300 -0.191 0.000 1.163 142 D CA -0.237 53.576 54.000 -0.311 0.000 0.945 142 D CB 1.485 42.253 40.800 -0.053 0.000 1.152 142 D HN 0.593 nan 8.370 nan 0.000 0.451 143 A N 1.018 123.795 122.820 -0.072 0.000 2.366 143 A HA 0.427 4.748 4.320 0.001 0.000 0.249 143 A C 0.018 177.611 177.584 0.015 0.000 1.084 143 A CA -0.099 51.944 52.037 0.009 0.000 0.794 143 A CB 0.438 19.433 19.000 -0.008 0.000 1.034 143 A HN 0.679 nan 8.150 nan 0.000 0.491 144 D N -1.963 118.457 120.400 0.033 0.000 2.921 144 D HA 0.475 5.115 4.640 0.001 0.000 0.329 144 D C 0.492 176.805 176.300 0.021 0.000 1.293 144 D CA 0.113 54.129 54.000 0.028 0.000 0.964 144 D CB 0.470 41.295 40.800 0.041 0.000 1.435 144 D HN 0.530 nan 8.370 nan 0.000 0.548 145 A N -1.088 121.744 122.820 0.021 0.000 2.125 145 A HA -0.095 4.226 4.320 0.001 0.000 0.219 145 A C 1.801 179.396 177.584 0.018 0.000 1.156 145 A CA 1.709 53.755 52.037 0.016 0.000 0.671 145 A CB -0.610 18.399 19.000 0.015 0.000 0.794 145 A HN 0.408 nan 8.150 nan 0.000 0.459 146 Q N -0.567 119.247 119.800 0.025 0.000 2.402 146 Q HA 0.181 4.522 4.340 0.001 0.000 0.231 146 Q C -0.355 175.657 176.000 0.020 0.000 0.888 146 Q CA 0.246 56.062 55.803 0.021 0.000 0.938 146 Q CB 0.534 29.284 28.738 0.021 0.000 1.086 146 Q HN 0.533 nan 8.270 nan 0.000 0.543 147 N N -0.032 118.685 118.700 0.029 0.000 2.444 147 N HA 0.074 4.815 4.740 0.001 0.000 0.262 147 N C 0.172 175.712 175.510 0.051 0.000 0.974 147 N CA 0.162 53.230 53.050 0.029 0.000 0.933 147 N CB 1.862 40.377 38.487 0.047 0.000 1.137 147 N HN 0.122 nan 8.380 nan 0.000 0.498 148 S N 1.462 117.207 115.700 0.075 0.000 2.419 148 S HA -0.110 4.361 4.470 0.001 0.000 0.235 148 S C 0.305 174.818 174.600 -0.145 0.000 1.019 148 S CA 1.058 59.271 58.200 0.022 0.000 0.982 148 S CB -0.147 63.135 63.200 0.137 0.000 0.789 148 S HN 0.647 nan 8.310 nan 0.000 0.490 149 H N -0.702 118.384 119.070 0.026 0.000 2.960 149 H HA 0.637 5.194 4.556 0.001 0.000 0.338 149 H C -0.804 174.543 175.328 0.030 0.000 1.261 149 H CA -0.710 55.347 56.048 0.015 0.000 1.136 149 H CB 1.211 30.964 29.762 -0.015 0.000 1.875 149 H HN 0.033 nan 8.280 nan 0.000 0.550 150 S N 0.583 116.343 115.700 0.100 0.000 2.576 150 S HA 0.389 4.860 4.470 0.001 0.000 0.276 150 S C -1.288 173.210 174.600 -0.171 0.000 1.339 150 S CA -0.295 57.810 58.200 -0.159 0.000 1.039 150 S CB -0.137 63.023 63.200 -0.068 0.000 0.902 150 S HN 0.482 nan 8.310 nan 0.000 0.516 151 Y N -0.776 119.185 120.300 -0.565 0.000 2.581 151 Y HA 0.674 5.224 4.550 0.001 0.000 0.337 151 Y C -0.806 174.685 175.900 -0.683 0.000 1.108 151 Y CA -1.493 56.270 58.100 -0.561 0.000 1.033 151 Y CB 0.422 38.501 38.460 -0.634 0.000 1.318 151 Y HN 0.572 nan 8.280 nan 0.000 0.459 152 C N 4.285 123.345 119.300 -0.400 0.000 2.397 152 C HA 0.754 5.214 4.460 0.001 0.000 0.325 152 C C -1.177 173.647 174.990 -0.276 0.000 1.201 152 C CA -0.832 57.997 59.018 -0.316 0.000 1.377 152 C CB -1.010 26.752 27.740 0.036 0.000 2.038 152 C HN 0.667 nan 8.230 nan 0.000 0.457 153 F N 3.830 123.672 119.950 -0.180 0.000 2.412 153 F HA 0.566 5.094 4.527 0.001 0.000 0.348 153 F C 0.528 176.263 175.800 -0.107 0.000 1.102 153 F CA 0.090 57.862 58.000 -0.378 0.000 1.196 153 F CB 0.762 39.313 39.000 -0.747 0.000 1.144 153 F HN 0.646 nan 8.300 nan 0.000 0.541 154 E N 3.305 123.657 120.200 0.252 0.000 2.304 154 E HA 0.584 4.934 4.350 0.001 0.000 0.277 154 E C -1.773 175.035 176.600 0.347 0.000 0.898 154 E CA -0.524 56.051 56.400 0.291 0.000 0.764 154 E CB 1.572 31.420 29.700 0.246 0.000 1.216 154 E HN 0.572 nan 8.360 nan 0.000 0.419 155 I N 4.575 125.367 120.570 0.370 0.000 2.474 155 I HA 0.403 4.574 4.170 0.001 0.000 0.294 155 I C -0.883 175.293 176.117 0.099 0.000 1.005 155 I CA -0.888 60.502 61.300 0.150 0.000 1.113 155 I CB 1.371 39.409 38.000 0.063 0.000 1.289 155 I HN 0.420 nan 8.210 nan 0.000 0.436 156 L N 5.913 127.145 121.223 0.015 0.000 2.381 156 L HA 0.507 4.847 4.340 0.001 0.000 0.268 156 L C -0.582 176.450 176.870 0.270 0.000 0.997 156 L CA -0.412 54.513 54.840 0.141 0.000 0.818 156 L CB 1.997 44.085 42.059 0.049 0.000 1.310 156 L HN 0.503 nan 8.230 nan 0.000 0.416 157 E N 1.754 122.164 120.200 0.350 0.000 2.187 157 E HA 0.396 4.746 4.350 0.001 0.000 0.268 157 E C -0.935 175.787 176.600 0.203 0.000 0.896 157 E CA -0.973 55.598 56.400 0.285 0.000 0.766 157 E CB 2.301 32.072 29.700 0.119 0.000 1.142 157 E HN 0.323 nan 8.360 nan 0.000 0.408 158 R N 2.178 122.631 120.500 -0.078 0.000 2.370 158 R HA 0.062 4.403 4.340 0.001 0.000 0.309 158 R C 0.232 176.334 176.300 -0.331 0.000 1.059 158 R CA -0.068 55.624 56.100 -0.679 0.000 0.981 158 R CB 0.287 30.108 30.300 -0.799 0.000 0.972 158 R HN 0.405 nan 8.270 nan 0.000 0.437 159 R N 0.000 120.316 120.500 -0.307 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.005 56.100 -0.159 0.000 0.921 159 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535