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 1e4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGALV AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 R N 3.313 123.661 120.500 -0.254 0.000 2.409 2 R HA 0.774 5.113 4.340 -0.002 0.000 0.313 2 R C -1.487 174.719 176.300 -0.156 0.000 0.953 2 R CA -0.439 55.412 56.100 -0.415 0.000 0.849 2 R CB 1.668 31.664 30.300 -0.507 0.000 1.171 2 R HN 0.563 nan 8.270 nan 0.000 0.458 3 I N 4.258 124.769 120.570 -0.098 0.000 2.498 3 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 3 I C -0.334 175.796 176.117 0.022 0.000 1.032 3 I CA -0.724 60.568 61.300 -0.014 0.000 1.073 3 I CB 2.140 40.112 38.000 -0.047 0.000 1.251 3 I HN 0.420 nan 8.210 nan 0.000 0.426 4 I N 6.418 126.979 120.570 -0.015 0.000 2.377 4 I HA 0.373 4.542 4.170 -0.002 0.000 0.293 4 I C -0.532 175.561 176.117 -0.040 0.000 0.987 4 I CA -0.684 60.592 61.300 -0.039 0.000 1.185 4 I CB 1.438 39.312 38.000 -0.209 0.000 1.341 4 I HN 0.275 nan 8.210 nan 0.000 0.455 5 L N 7.361 128.599 121.223 0.025 0.000 2.272 5 L HA 0.543 4.882 4.340 -0.002 0.000 0.289 5 L C -0.478 176.433 176.870 0.068 0.000 1.032 5 L CA -0.440 54.464 54.840 0.106 0.000 0.810 5 L CB 1.101 43.238 42.059 0.129 0.000 1.205 5 L HN 0.432 nan 8.230 nan 0.000 0.422 6 L N 2.401 123.675 121.223 0.086 0.000 2.319 6 L HA 0.968 5.307 4.340 -0.002 0.000 0.267 6 L C 0.290 177.273 176.870 0.188 0.000 1.011 6 L CA -0.497 54.397 54.840 0.090 0.000 0.818 6 L CB 2.231 44.328 42.059 0.064 0.000 1.316 6 L HN 0.745 nan 8.230 nan 0.000 0.432 7 G N 0.049 108.961 108.800 0.186 0.000 2.322 7 G HA2 0.534 4.493 3.960 -0.002 0.000 0.295 7 G HA3 0.534 4.493 3.960 -0.002 0.000 0.295 7 G C -1.777 173.173 174.900 0.083 0.000 1.369 7 G CA -0.081 45.129 45.100 0.183 0.000 0.821 7 G HN 0.771 nan 8.290 nan 0.000 0.536 8 A N -0.778 122.038 122.820 -0.008 0.000 2.280 8 A HA 0.749 5.068 4.320 -0.002 0.000 0.268 8 A C 0.487 177.892 177.584 -0.299 0.000 1.111 8 A CA -0.386 51.485 52.037 -0.277 0.000 0.814 8 A CB 0.155 19.067 19.000 -0.147 0.000 1.093 8 A HN 0.929 nan 8.150 nan 0.000 0.498 9 L N -0.054 120.907 121.223 -0.436 0.000 2.410 9 L HA 0.362 4.701 4.340 -0.002 0.000 0.273 9 L C 1.294 178.085 176.870 -0.133 0.000 1.152 9 L CA 1.037 55.724 54.840 -0.253 0.000 0.855 9 L CB 0.639 42.555 42.059 -0.239 0.000 1.129 9 L HN 1.316 nan 8.230 nan 0.000 0.463 10 V N 1.959 121.823 119.914 -0.082 0.000 2.348 10 V HA -0.363 3.756 4.120 -0.002 0.000 0.127 10 V C 1.624 177.689 176.094 -0.048 0.000 0.718 10 V CA 1.566 63.844 62.300 -0.037 0.000 1.447 10 V CB -2.095 nan 31.823 nan 0.000 1.517 10 V HN 0.926 nan 8.190 nan 0.000 0.999 11 A N -0.139 122.643 122.820 -0.064 0.000 2.259 11 A HA 0.531 4.850 4.320 -0.002 0.000 0.212 11 A C 2.821 180.366 177.584 -0.064 0.000 1.178 11 A CA 2.156 54.177 52.037 -0.027 0.000 0.734 11 A CB -0.540 18.487 19.000 0.045 0.000 0.774 11 A HN 2.933 nan 8.150 nan 0.000 0.481 12 G N -1.086 107.621 108.800 -0.155 0.000 2.148 12 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.203 12 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.203 12 G C 0.805 175.392 174.900 -0.522 0.000 0.993 12 G CA 0.535 45.501 45.100 -0.224 0.000 0.661 12 G HN 0.534 nan 8.290 nan 0.000 0.518 13 K N 0.161 120.151 120.400 -0.683 0.000 2.002 13 K HA 0.023 4.342 4.320 -0.002 0.000 0.209 13 K C 2.763 179.118 176.600 -0.409 0.000 1.048 13 K CA 1.393 57.162 56.287 -0.864 0.000 0.930 13 K CB -0.373 31.847 32.500 -0.466 0.000 0.714 13 K HN 0.382 nan 8.250 nan 0.000 0.438 14 G N 0.950 109.612 108.800 -0.230 0.000 2.422 14 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 14 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 14 G C 1.438 176.281 174.900 -0.095 0.000 1.146 14 G CA 1.371 46.399 45.100 -0.120 0.000 0.769 14 G HN 0.257 nan 8.290 nan 0.000 0.547 15 T N 0.750 115.238 114.554 -0.111 0.000 2.867 15 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 15 T C 2.355 177.047 174.700 -0.013 0.000 1.057 15 T CA 1.188 63.251 62.100 -0.062 0.000 1.136 15 T CB -0.072 68.760 68.868 -0.060 0.000 0.874 15 T HN 0.159 nan 8.240 nan 0.000 0.466 16 Q N 0.814 120.593 119.800 -0.035 0.000 2.245 16 Q HA 0.282 4.621 4.340 -0.002 0.000 0.201 16 Q C 2.660 178.744 176.000 0.139 0.000 0.955 16 Q CA 0.957 56.833 55.803 0.121 0.000 0.870 16 Q CB -0.766 28.074 28.738 0.169 0.000 0.945 16 Q HN 0.587 nan 8.270 nan 0.000 0.461 17 A N 0.800 123.636 122.820 0.027 0.000 2.032 17 A HA -0.267 4.052 4.320 -0.002 0.000 0.221 17 A C 2.047 179.654 177.584 0.039 0.000 1.165 17 A CA 1.569 53.620 52.037 0.024 0.000 0.645 17 A CB -0.263 18.733 19.000 -0.006 0.000 0.807 17 A HN 0.238 nan 8.150 nan 0.000 0.453 18 Q N -1.165 118.670 119.800 0.059 0.000 1.967 18 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 18 Q C 1.832 177.895 176.000 0.105 0.000 0.985 18 Q CA 1.860 57.705 55.803 0.069 0.000 0.839 18 Q CB -0.679 28.100 28.738 0.068 0.000 0.906 18 Q HN 0.722 nan 8.270 nan 0.000 0.423 19 F N 0.872 120.839 119.950 0.029 0.000 2.063 19 F HA -0.254 4.272 4.527 -0.002 0.000 0.298 19 F C 1.779 177.633 175.800 0.090 0.000 1.109 19 F CA 1.619 59.646 58.000 0.044 0.000 1.212 19 F CB -0.646 38.386 39.000 0.055 0.000 0.973 19 F HN 0.086 nan 8.300 nan 0.000 0.480 20 I N 0.139 120.453 120.570 -0.426 0.000 2.286 20 I HA -0.330 3.839 4.170 -0.002 0.000 0.248 20 I C 2.738 178.777 176.117 -0.131 0.000 1.115 20 I CA 1.714 62.753 61.300 -0.435 0.000 1.392 20 I CB -0.548 37.322 38.000 -0.216 0.000 1.065 20 I HN 0.383 nan 8.210 nan 0.000 0.418 21 M N 1.117 120.676 119.600 -0.069 0.000 2.073 21 M HA -0.298 4.181 4.480 -0.002 0.000 0.258 21 M C 2.062 178.340 176.300 -0.037 0.000 1.070 21 M CA 2.182 57.470 55.300 -0.020 0.000 1.103 21 M CB -0.074 32.528 32.600 0.003 0.000 1.321 21 M HN 0.143 nan 8.290 nan 0.000 0.405 22 E N -0.048 120.119 120.200 -0.054 0.000 2.033 22 E HA -0.139 4.210 4.350 -0.002 0.000 0.189 22 E C 2.092 178.608 176.600 -0.140 0.000 0.979 22 E CA 1.099 57.462 56.400 -0.060 0.000 0.802 22 E CB -0.265 29.418 29.700 -0.028 0.000 0.763 22 E HN 0.410 nan 8.360 nan 0.000 0.449 23 K N 0.090 120.340 120.400 -0.251 0.000 2.074 23 K HA -0.160 4.159 4.320 -0.002 0.000 0.209 23 K C 1.003 177.180 176.600 -0.705 0.000 1.048 23 K CA 1.378 57.363 56.287 -0.504 0.000 0.926 23 K CB -0.011 32.027 32.500 -0.771 0.000 0.713 23 K HN 0.238 nan 8.250 nan 0.000 0.444 24 Y N -0.613 119.569 120.300 -0.196 0.000 2.507 24 Y HA 0.239 4.788 4.550 -0.002 0.000 0.254 24 Y C 0.855 176.699 175.900 -0.092 0.000 1.171 24 Y CA 0.080 58.096 58.100 -0.141 0.000 1.238 24 Y CB 0.803 39.154 38.460 -0.182 0.000 1.148 24 Y HN 0.171 nan 8.280 nan 0.000 0.525 25 G N 2.339 111.133 108.800 -0.009 0.000 2.371 25 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.299 25 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.299 25 G C -0.086 174.828 174.900 0.023 0.000 1.014 25 G CA 0.751 45.850 45.100 -0.002 0.000 1.097 25 G HN 0.548 nan 8.290 nan 0.000 0.512 26 I N -3.338 117.251 120.570 0.032 0.000 2.730 26 I HA 0.678 4.847 4.170 -0.002 0.000 0.298 26 I C -2.606 173.547 176.117 0.060 0.000 1.089 26 I CA -3.455 57.873 61.300 0.047 0.000 1.041 26 I CB 2.207 40.226 38.000 0.033 0.000 1.235 26 I HN -0.147 nan 8.210 nan 0.000 0.423 27 P HA 0.004 nan 4.420 nan 0.000 0.265 27 P C -1.105 176.246 177.300 0.086 0.000 1.187 27 P CA 0.144 63.292 63.100 0.080 0.000 0.766 27 P CB 0.443 32.196 31.700 0.088 0.000 0.820 28 Q N 2.757 122.587 119.800 0.050 0.000 2.286 28 Q HA 0.343 4.682 4.340 -0.002 0.000 0.257 28 Q C -0.847 175.171 176.000 0.030 0.000 0.941 28 Q CA -0.246 55.584 55.803 0.045 0.000 0.912 28 Q CB 0.310 29.063 28.738 0.025 0.000 1.192 28 Q HN 0.420 nan 8.270 nan 0.000 0.410 29 I N 3.172 123.762 120.570 0.032 0.000 2.405 29 I HA 0.141 4.310 4.170 -0.002 0.000 0.280 29 I C -0.477 175.641 176.117 0.002 0.000 1.027 29 I CA -0.349 60.939 61.300 -0.020 0.000 1.161 29 I CB 1.709 39.653 38.000 -0.095 0.000 1.300 29 I HN 0.458 nan 8.210 nan 0.000 0.463 30 S N 3.714 119.411 115.700 -0.005 0.000 2.434 30 S HA 0.166 4.635 4.470 -0.002 0.000 0.318 30 S C 1.368 175.972 174.600 0.007 0.000 1.062 30 S CA -0.628 57.577 58.200 0.008 0.000 1.116 30 S CB 0.405 63.607 63.200 0.002 0.000 0.977 30 S HN 0.755 nan 8.310 nan 0.000 0.480 31 T N 2.595 117.168 114.554 0.032 0.000 2.833 31 T HA -0.041 4.308 4.350 -0.002 0.000 0.269 31 T C 2.034 176.751 174.700 0.029 0.000 1.054 31 T CA 1.178 63.299 62.100 0.036 0.000 1.135 31 T CB -0.759 68.171 68.868 0.104 0.000 0.869 31 T HN 0.623 nan 8.240 nan 0.000 0.466 32 G N 2.049 110.866 108.800 0.029 0.000 2.480 32 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 32 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 32 G C 1.311 176.214 174.900 0.006 0.000 1.200 32 G CA 1.067 46.177 45.100 0.017 0.000 0.782 32 G HN 0.426 nan 8.290 nan 0.000 0.554 33 D N 0.287 120.687 120.400 0.000 0.000 2.149 33 D HA -0.073 4.566 4.640 -0.002 0.000 0.198 33 D C 2.645 178.938 176.300 -0.011 0.000 0.990 33 D CA 0.783 54.778 54.000 -0.007 0.000 0.839 33 D CB -0.252 40.542 40.800 -0.009 0.000 0.948 33 D HN 0.334 nan 8.370 nan 0.000 0.460 34 M N -0.337 119.256 119.600 -0.012 0.000 2.132 34 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 34 M C 2.216 178.508 176.300 -0.014 0.000 1.065 34 M CA 1.023 56.311 55.300 -0.019 0.000 1.122 34 M CB -0.161 32.422 32.600 -0.029 0.000 1.365 34 M HN 0.009 nan 8.290 nan 0.000 0.411 35 L N -0.583 120.636 121.223 -0.006 0.000 2.044 35 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 35 L C 2.627 179.494 176.870 -0.005 0.000 1.075 35 L CA 1.275 56.114 54.840 -0.002 0.000 0.747 35 L CB -0.540 41.524 42.059 0.008 0.000 0.903 35 L HN 0.217 nan 8.230 nan 0.000 0.435 36 R N -0.175 120.322 120.500 -0.005 0.000 2.127 36 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 36 R C 2.336 178.629 176.300 -0.012 0.000 1.134 36 R CA 1.239 57.334 56.100 -0.008 0.000 0.975 36 R CB -0.415 29.879 30.300 -0.009 0.000 0.865 36 R HN 0.378 nan 8.270 nan 0.000 0.447 37 A N 0.998 123.810 122.820 -0.014 0.000 1.897 37 A HA -0.031 4.288 4.320 -0.002 0.000 0.215 37 A C 2.312 179.887 177.584 -0.015 0.000 1.181 37 A CA 1.414 53.441 52.037 -0.016 0.000 0.620 37 A CB -0.473 18.517 19.000 -0.018 0.000 0.821 37 A HN 0.366 nan 8.150 nan 0.000 0.443 38 A N -0.594 122.218 122.820 -0.013 0.000 2.015 38 A HA 0.081 4.400 4.320 -0.002 0.000 0.219 38 A C 2.152 179.730 177.584 -0.010 0.000 1.163 38 A CA 1.593 53.623 52.037 -0.012 0.000 0.646 38 A CB -0.650 18.344 19.000 -0.011 0.000 0.806 38 A HN 0.326 nan 8.150 nan 0.000 0.448 39 V N 1.252 121.161 119.914 -0.009 0.000 2.283 39 V HA -0.234 3.885 4.120 -0.002 0.000 0.243 39 V C 2.361 178.449 176.094 -0.010 0.000 1.039 39 V CA 2.164 64.459 62.300 -0.008 0.000 1.016 39 V CB -0.609 31.209 31.823 -0.007 0.000 0.650 39 V HN 0.810 nan 8.190 nan 0.000 0.449 40 K N 1.124 121.516 120.400 -0.012 0.000 2.555 40 K HA -0.004 4.315 4.320 -0.002 0.000 0.193 40 K C 1.415 178.007 176.600 -0.013 0.000 1.032 40 K CA 1.222 57.500 56.287 -0.014 0.000 1.004 40 K CB -0.196 32.293 32.500 -0.018 0.000 0.804 40 K HN 0.576 nan 8.250 nan 0.000 0.496 41 S N -0.566 115.127 115.700 -0.012 0.000 2.559 41 S HA 0.255 4.724 4.470 -0.002 0.000 0.226 41 S C 1.251 175.846 174.600 -0.009 0.000 1.000 41 S CA -0.056 58.138 58.200 -0.011 0.000 0.948 41 S CB 0.457 63.650 63.200 -0.012 0.000 0.870 41 S HN 0.479 nan 8.310 nan 0.000 0.497 42 G N 2.431 111.226 108.800 -0.008 0.000 2.198 42 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 42 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 42 G C 0.187 175.083 174.900 -0.007 0.000 1.025 42 G CA 0.416 45.512 45.100 -0.007 0.000 0.769 42 G HN 1.289 nan 8.290 nan 0.000 0.507 43 S N -1.119 114.576 115.700 -0.008 0.000 2.600 43 S HA 0.494 4.963 4.470 -0.002 0.000 0.265 43 S C 1.324 175.920 174.600 -0.007 0.000 1.325 43 S CA 0.698 58.894 58.200 -0.008 0.000 1.002 43 S CB 1.745 64.940 63.200 -0.010 0.000 0.921 43 S HN 0.463 nan 8.310 nan 0.000 0.554 44 E N 0.590 120.787 120.200 -0.006 0.000 2.058 44 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 44 E C 1.750 178.348 176.600 -0.004 0.000 0.997 44 E CA 1.718 58.115 56.400 -0.005 0.000 0.801 44 E CB -0.655 29.043 29.700 -0.005 0.000 0.746 44 E HN 0.705 nan 8.360 nan 0.000 0.450 45 L N 0.078 121.298 121.223 -0.005 0.000 2.043 45 L HA -0.048 4.291 4.340 -0.002 0.000 0.212 45 L C 2.235 179.103 176.870 -0.003 0.000 1.075 45 L CA 2.602 57.440 54.840 -0.004 0.000 0.752 45 L CB -1.122 40.933 42.059 -0.007 0.000 0.891 45 L HN 0.223 nan 8.230 nan 0.000 0.432 46 G N -0.869 107.928 108.800 -0.005 0.000 2.499 46 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.221 46 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.221 46 G C 1.637 176.535 174.900 -0.003 0.000 1.109 46 G CA 1.052 46.150 45.100 -0.004 0.000 0.749 46 G HN 0.501 nan 8.290 nan 0.000 0.568 47 K N -0.594 119.805 120.400 -0.002 0.000 2.128 47 K HA 0.055 4.374 4.320 -0.002 0.000 0.202 47 K C 2.676 179.276 176.600 0.000 0.000 1.050 47 K CA 0.708 56.994 56.287 -0.001 0.000 0.966 47 K CB -0.046 32.453 32.500 -0.002 0.000 0.759 47 K HN 0.172 nan 8.250 nan 0.000 0.454 48 Q N 0.776 120.577 119.800 0.001 0.000 2.030 48 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 48 Q C 2.096 178.099 176.000 0.004 0.000 0.986 48 Q CA 2.122 57.927 55.803 0.003 0.000 0.843 48 Q CB -0.342 28.399 28.738 0.004 0.000 0.904 48 Q HN 0.339 nan 8.270 nan 0.000 0.420 49 A N 0.830 123.653 122.820 0.004 0.000 1.877 49 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 49 A C 1.999 179.586 177.584 0.005 0.000 1.186 49 A CA 1.611 53.652 52.037 0.006 0.000 0.620 49 A CB -0.529 18.475 19.000 0.005 0.000 0.822 49 A HN 0.213 nan 8.150 nan 0.000 0.443 50 K N -0.389 120.013 120.400 0.002 0.000 2.113 50 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 50 K C 1.166 177.768 176.600 0.003 0.000 1.047 50 K CA 2.061 58.349 56.287 0.002 0.000 0.928 50 K CB -0.300 32.199 32.500 -0.001 0.000 0.716 50 K HN 0.592 nan 8.250 nan 0.000 0.446 51 D N -0.182 120.220 120.400 0.003 0.000 2.323 51 D HA -0.009 4.630 4.640 -0.002 0.000 0.209 51 D C 1.624 177.927 176.300 0.005 0.000 0.973 51 D CA 0.513 54.516 54.000 0.004 0.000 0.874 51 D CB 0.202 41.004 40.800 0.003 0.000 0.930 51 D HN 0.204 nan 8.370 nan 0.000 0.521 52 I N 0.022 120.596 120.570 0.007 0.000 2.277 52 I HA -0.173 3.997 4.170 -0.002 0.000 0.243 52 I C 2.186 178.308 176.117 0.009 0.000 1.094 52 I CA 0.735 62.040 61.300 0.009 0.000 1.393 52 I CB -0.140 37.867 38.000 0.010 0.000 1.078 52 I HN 0.015 nan 8.210 nan 0.000 0.417 53 M N 0.433 120.038 119.600 0.009 0.000 2.080 53 M HA -0.273 4.206 4.480 -0.002 0.000 0.260 53 M C 1.822 178.126 176.300 0.008 0.000 1.068 53 M CA 1.995 57.301 55.300 0.010 0.000 1.109 53 M CB -0.545 32.060 32.600 0.008 0.000 1.342 53 M HN 0.150 nan 8.290 nan 0.000 0.405 54 D N 0.346 120.749 120.400 0.006 0.000 2.149 54 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 54 D C 1.627 177.930 176.300 0.005 0.000 0.990 54 D CA 1.563 55.566 54.000 0.004 0.000 0.839 54 D CB -0.068 40.734 40.800 0.003 0.000 0.948 54 D HN 0.361 nan 8.370 nan 0.000 0.460 55 A N -0.846 121.978 122.820 0.006 0.000 2.235 55 A HA 0.404 4.723 4.320 -0.002 0.000 0.208 55 A C 1.841 179.430 177.584 0.008 0.000 1.172 55 A CA 1.107 53.148 52.037 0.007 0.000 0.786 55 A CB -0.446 18.558 19.000 0.007 0.000 0.804 55 A HN 0.278 nan 8.150 nan 0.000 0.479 56 G N -0.837 107.969 108.800 0.009 0.000 2.184 56 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.264 56 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.264 56 G C 0.309 175.217 174.900 0.014 0.000 0.975 56 G CA 0.701 45.808 45.100 0.011 0.000 0.642 56 G HN 0.445 nan 8.290 nan 0.000 0.536 57 K N -0.110 120.298 120.400 0.013 0.000 2.090 57 K HA 0.652 4.971 4.320 -0.002 0.000 0.250 57 K C 0.858 177.468 176.600 0.016 0.000 1.004 57 K CA -0.679 55.616 56.287 0.014 0.000 0.919 57 K CB 0.908 33.415 32.500 0.011 0.000 1.045 57 K HN 0.254 nan 8.250 nan 0.000 0.471 58 L N 1.138 122.370 121.223 0.016 0.000 2.357 58 L HA 0.250 4.589 4.340 -0.002 0.000 0.273 58 L C 0.025 176.905 176.870 0.018 0.000 1.080 58 L CA -1.003 53.847 54.840 0.018 0.000 0.803 58 L CB 1.406 43.473 42.059 0.014 0.000 1.174 58 L HN 0.149 nan 8.230 nan 0.000 0.443 59 V N 1.148 121.076 119.914 0.024 0.000 2.775 59 V HA 0.053 4.172 4.120 -0.002 0.000 0.299 59 V C 0.491 176.602 176.094 0.028 0.000 1.062 59 V CA -0.533 61.782 62.300 0.025 0.000 1.063 59 V CB 1.296 33.137 31.823 0.029 0.000 0.994 59 V HN 0.802 nan 8.190 nan 0.000 0.483 60 T N 4.162 118.731 114.554 0.025 0.000 2.819 60 T HA -0.080 4.269 4.350 -0.002 0.000 0.282 60 T C 0.995 175.718 174.700 0.038 0.000 1.013 60 T CA 0.051 62.166 62.100 0.025 0.000 1.159 60 T CB -0.029 68.851 68.868 0.021 0.000 1.007 60 T HN 0.762 nan 8.240 nan 0.000 0.514 61 D N 2.882 123.304 120.400 0.037 0.000 2.104 61 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 61 D C 1.943 178.285 176.300 0.071 0.000 0.994 61 D CA 1.321 55.356 54.000 0.058 0.000 0.830 61 D CB -0.220 40.602 40.800 0.038 0.000 0.959 61 D HN 0.823 nan 8.370 nan 0.000 0.452 62 E N 0.226 120.454 120.200 0.047 0.000 2.136 62 E HA -0.235 4.114 4.350 -0.002 0.000 0.208 62 E C 2.049 178.670 176.600 0.036 0.000 1.035 62 E CA 1.172 57.595 56.400 0.039 0.000 0.838 62 E CB -0.202 29.513 29.700 0.026 0.000 0.748 62 E HN 0.118 nan 8.360 nan 0.000 0.459 63 L N -0.850 120.394 121.223 0.034 0.000 2.068 63 L HA -0.067 4.272 4.340 -0.002 0.000 0.204 63 L C 2.371 179.256 176.870 0.024 0.000 1.076 63 L CA 0.851 55.705 54.840 0.023 0.000 0.753 63 L CB -0.386 41.685 42.059 0.020 0.000 0.910 63 L HN 0.092 nan 8.230 nan 0.000 0.439 64 V N -0.405 119.543 119.914 0.058 0.000 2.427 64 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 64 V C 2.283 178.419 176.094 0.070 0.000 1.051 64 V CA 1.547 63.899 62.300 0.087 0.000 1.048 64 V CB -0.287 31.633 31.823 0.161 0.000 0.666 64 V HN 0.316 nan 8.190 nan 0.000 0.456 65 I N 0.554 121.195 120.570 0.118 0.000 2.179 65 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 65 I C 2.685 178.749 176.117 -0.089 0.000 1.088 65 I CA 1.553 62.886 61.300 0.055 0.000 1.357 65 I CB -0.653 37.428 38.000 0.135 0.000 1.051 65 I HN 0.290 nan 8.210 nan 0.000 0.409 66 A N 0.713 123.510 122.820 -0.038 0.000 1.933 66 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 66 A C 2.398 179.931 177.584 -0.085 0.000 1.175 66 A CA 1.395 53.401 52.037 -0.052 0.000 0.628 66 A CB -0.762 18.224 19.000 -0.023 0.000 0.814 66 A HN 0.482 nan 8.150 nan 0.000 0.444 67 L N -0.420 120.748 121.223 -0.092 0.000 2.072 67 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 67 L C 2.300 179.063 176.870 -0.177 0.000 1.079 67 L CA 1.335 56.112 54.840 -0.104 0.000 0.752 67 L CB -0.145 41.870 42.059 -0.074 0.000 0.906 67 L HN 0.245 nan 8.230 nan 0.000 0.436 68 V N -0.163 119.578 119.914 -0.288 0.000 2.488 68 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 68 V C 2.542 178.424 176.094 -0.352 0.000 1.046 68 V CA 1.157 63.194 62.300 -0.438 0.000 1.053 68 V CB -0.490 30.768 31.823 -0.942 0.000 0.679 68 V HN 0.348 nan 8.190 nan 0.000 0.458 69 K N -0.169 120.075 120.400 -0.260 0.000 2.097 69 K HA -0.120 4.200 4.320 -0.002 0.000 0.205 69 K C 2.128 178.642 176.600 -0.144 0.000 1.050 69 K CA 0.888 57.067 56.287 -0.179 0.000 0.938 69 K CB -0.337 32.100 32.500 -0.106 0.000 0.718 69 K HN 0.326 nan 8.250 nan 0.000 0.442 70 E N 0.893 121.017 120.200 -0.128 0.000 2.077 70 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 70 E C 2.067 178.602 176.600 -0.107 0.000 0.989 70 E CA 1.114 57.455 56.400 -0.097 0.000 0.800 70 E CB 0.081 29.732 29.700 -0.081 0.000 0.746 70 E HN 0.076 nan 8.360 nan 0.000 0.452 71 R N 0.455 120.867 120.500 -0.146 0.000 2.062 71 R HA 0.094 4.433 4.340 -0.002 0.000 0.226 71 R C 2.461 178.651 176.300 -0.183 0.000 1.125 71 R CA 0.940 56.950 56.100 -0.151 0.000 0.966 71 R CB -0.693 29.504 30.300 -0.170 0.000 0.861 71 R HN 0.134 nan 8.270 nan 0.000 0.433 72 I N 0.925 121.326 120.570 -0.282 0.000 2.248 72 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 72 I C 1.951 177.977 176.117 -0.153 0.000 1.107 72 I CA 1.470 62.554 61.300 -0.359 0.000 1.373 72 I CB -0.435 37.289 38.000 -0.459 0.000 1.055 72 I HN 0.280 nan 8.210 nan 0.000 0.418 73 A N 0.004 122.756 122.820 -0.114 0.000 2.259 73 A HA -0.109 4.210 4.320 -0.002 0.000 0.212 73 A C 1.103 178.665 177.584 -0.036 0.000 1.178 73 A CA 0.689 52.693 52.037 -0.055 0.000 0.734 73 A CB -0.580 18.389 19.000 -0.052 0.000 0.774 73 A HN 0.473 nan 8.150 nan 0.000 0.481 74 Q N -0.604 119.171 119.800 -0.042 0.000 2.260 74 Q HA 0.242 4.582 4.340 -0.002 0.000 0.242 74 Q C 0.998 176.999 176.000 0.002 0.000 0.932 74 Q CA -0.057 55.734 55.803 -0.021 0.000 0.891 74 Q CB 0.692 29.413 28.738 -0.029 0.000 1.222 74 Q HN 0.556 nan 8.270 nan 0.000 0.453 75 E N 1.107 121.310 120.200 0.006 0.000 2.273 75 E HA -0.286 4.063 4.350 -0.002 0.000 0.198 75 E C 0.752 177.367 176.600 0.026 0.000 1.002 75 E CA 2.082 58.492 56.400 0.016 0.000 0.828 75 E CB -0.285 29.421 29.700 0.011 0.000 0.747 75 E HN 0.687 nan 8.360 nan 0.000 0.491 76 D N -0.015 120.401 120.400 0.025 0.000 2.249 76 D HA -0.075 4.564 4.640 -0.002 0.000 0.205 76 D C 0.915 177.255 176.300 0.068 0.000 0.962 76 D CA 0.578 54.600 54.000 0.036 0.000 0.860 76 D CB -0.612 40.203 40.800 0.025 0.000 0.955 76 D HN 0.255 nan 8.370 nan 0.000 0.505 77 C N 1.100 120.449 119.300 0.081 0.000 2.539 77 C HA 0.140 4.599 4.460 -0.002 0.000 0.271 77 C C 2.509 177.599 174.990 0.167 0.000 1.412 77 C CA -0.387 58.734 59.018 0.173 0.000 1.729 77 C CB -1.852 25.974 27.740 0.143 0.000 1.739 77 C HN 0.318 nan 8.230 nan 0.000 0.570 78 R N 1.886 122.442 120.500 0.092 0.000 2.117 78 R HA -0.146 4.194 4.340 -0.002 0.000 0.243 78 R C 1.142 177.480 176.300 0.063 0.000 1.143 78 R CA 1.790 57.931 56.100 0.069 0.000 0.968 78 R CB -0.247 30.078 30.300 0.043 0.000 0.863 78 R HN 0.655 nan 8.270 nan 0.000 0.444 79 N N -0.917 117.819 118.700 0.060 0.000 2.234 79 N HA 0.230 4.970 4.740 -0.002 0.000 0.227 79 N C -0.730 174.776 175.510 -0.007 0.000 1.151 79 N CA 0.052 53.118 53.050 0.027 0.000 0.865 79 N CB 1.703 40.204 38.487 0.022 0.000 1.066 79 N HN 0.384 nan 8.380 nan 0.000 0.515 80 G N 0.913 109.712 108.800 -0.001 0.000 2.423 80 G HA2 0.087 4.046 3.960 -0.002 0.000 0.684 80 G HA3 0.087 4.046 3.960 -0.002 0.000 0.684 80 G C -1.342 173.588 174.900 0.050 0.000 1.309 80 G CA -0.892 44.095 45.100 -0.187 0.000 0.950 80 G HN 0.173 nan 8.290 nan 0.000 0.587 81 F N -2.067 117.889 119.950 0.010 0.000 2.817 81 F HA 0.830 5.357 4.527 -0.001 0.000 0.317 81 F C -0.904 174.899 175.800 0.004 0.000 1.168 81 F CA -1.305 56.697 58.000 0.004 0.000 0.911 81 F CB 1.316 40.315 39.000 -0.000 0.000 1.337 81 F HN 1.092 nan 8.300 nan 0.000 0.464 82 L N 0.681 122.079 121.223 0.291 0.000 2.406 82 L HA 0.765 5.104 4.340 -0.002 0.000 0.272 82 L C -1.724 175.277 176.870 0.219 0.000 0.980 82 L CA -0.758 54.194 54.840 0.186 0.000 0.831 82 L CB 1.861 43.962 42.059 0.071 0.000 1.253 82 L HN 0.744 nan 8.230 nan 0.000 0.406 83 L N 3.058 124.431 121.223 0.250 0.000 2.331 83 L HA 0.467 4.806 4.340 -0.002 0.000 0.278 83 L C -0.439 176.502 176.870 0.119 0.000 1.106 83 L CA 0.060 55.015 54.840 0.192 0.000 0.824 83 L CB 1.083 43.295 42.059 0.254 0.000 1.142 83 L HN 0.719 nan 8.230 nan 0.000 0.443 84 D N 2.418 122.872 120.400 0.091 0.000 2.408 84 D HA 0.448 5.087 4.640 -0.002 0.000 0.261 84 D C 0.535 176.873 176.300 0.063 0.000 1.190 84 D CA 0.239 54.270 54.000 0.052 0.000 0.910 84 D CB 1.004 41.818 40.800 0.024 0.000 1.097 84 D HN 0.674 nan 8.370 nan 0.000 0.522 85 G N 2.521 111.365 108.800 0.073 0.000 2.184 85 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.206 85 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.206 85 G C -0.237 174.743 174.900 0.133 0.000 0.995 85 G CA -0.215 44.932 45.100 0.079 0.000 0.651 85 G HN 0.436 nan 8.290 nan 0.000 0.511 86 F N 2.766 122.716 119.950 0.000 0.000 2.551 86 F HA 0.713 5.239 4.527 -0.002 0.000 0.316 86 F C -2.168 173.632 175.800 0.000 0.000 1.089 86 F CA -2.266 55.734 58.000 -0.001 0.000 0.915 86 F CB 2.506 41.499 39.000 -0.012 0.000 1.186 86 F HN -0.050 nan 8.300 nan 0.000 0.456 87 P HA 0.243 nan 4.420 nan 0.000 0.274 87 P C -0.762 176.287 177.300 -0.418 0.000 1.237 87 P CA -0.247 62.289 63.100 -0.940 0.000 0.793 87 P CB 1.250 32.548 31.700 -0.670 0.000 0.977 88 R N 0.104 120.405 120.500 -0.332 0.000 2.629 88 R HA 0.253 4.592 4.340 -0.002 0.000 0.408 88 R C -0.368 175.855 176.300 -0.129 0.000 1.057 88 R CA 0.029 56.044 56.100 -0.141 0.000 1.119 88 R CB 0.575 30.840 30.300 -0.059 0.000 1.403 88 R HN 0.628 nan 8.270 nan 0.000 0.576 89 T N -2.536 111.913 114.554 -0.176 0.000 2.957 89 T HA 0.235 4.584 4.350 -0.002 0.000 0.336 89 T C 0.919 175.511 174.700 -0.179 0.000 1.462 89 T CA -0.849 61.169 62.100 -0.137 0.000 1.073 89 T CB 1.248 70.056 68.868 -0.099 0.000 1.319 89 T HN -0.260 nan 8.240 nan 0.000 0.485 90 I N 0.441 120.928 120.570 -0.138 0.000 2.264 90 I HA -0.033 4.136 4.170 -0.002 0.000 0.248 90 I C -0.751 175.300 176.117 -0.109 0.000 1.111 90 I CA 0.545 61.753 61.300 -0.153 0.000 1.382 90 I CB -2.575 35.429 38.000 0.006 0.000 1.060 90 I HN 0.464 nan 8.210 nan 0.000 0.418 91 P HA -0.217 nan 4.420 nan 0.000 0.214 91 P C 1.921 179.192 177.300 -0.048 0.000 1.169 91 P CA 1.742 64.824 63.100 -0.030 0.000 0.908 91 P CB -0.068 31.622 31.700 -0.016 0.000 0.791 92 Q N -1.293 118.437 119.800 -0.117 0.000 2.096 92 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 92 Q C 2.190 178.083 176.000 -0.177 0.000 0.982 92 Q CA 1.792 57.488 55.803 -0.178 0.000 0.850 92 Q CB -0.682 27.734 28.738 -0.536 0.000 0.901 92 Q HN 0.185 nan 8.270 nan 0.000 0.422 93 A N 1.075 123.733 122.820 -0.270 0.000 1.898 93 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 93 A C 1.614 179.154 177.584 -0.073 0.000 1.181 93 A CA 1.691 53.553 52.037 -0.292 0.000 0.620 93 A CB -0.306 18.164 19.000 -0.883 0.000 0.819 93 A HN 0.255 nan 8.150 nan 0.000 0.442 94 D N -0.055 120.349 120.400 0.007 0.000 2.183 94 D HA 0.036 4.675 4.640 -0.002 0.000 0.203 94 D C 2.249 178.613 176.300 0.107 0.000 0.969 94 D CA 1.214 55.293 54.000 0.133 0.000 0.842 94 D CB -0.318 40.554 40.800 0.119 0.000 0.957 94 D HN 0.405 nan 8.370 nan 0.000 0.484 95 A N 1.100 123.974 122.820 0.091 0.000 1.883 95 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 95 A C 2.254 179.920 177.584 0.136 0.000 1.186 95 A CA 1.386 53.488 52.037 0.108 0.000 0.624 95 A CB -0.648 18.430 19.000 0.130 0.000 0.822 95 A HN 0.145 nan 8.150 nan 0.000 0.444 96 M N -1.040 118.671 119.600 0.184 0.000 2.108 96 M HA -0.201 4.279 4.480 -0.002 0.000 0.261 96 M C 2.262 178.664 176.300 0.169 0.000 1.066 96 M CA 1.996 57.422 55.300 0.209 0.000 1.107 96 M CB -0.193 32.581 32.600 0.290 0.000 1.356 96 M HN 0.453 nan 8.290 nan 0.000 0.406 97 K N -0.274 120.225 120.400 0.164 0.000 2.026 97 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 97 K C 1.876 178.538 176.600 0.103 0.000 1.048 97 K CA 1.269 57.642 56.287 0.143 0.000 0.929 97 K CB 0.006 32.597 32.500 0.152 0.000 0.713 97 K HN 0.248 nan 8.250 nan 0.000 0.439 98 E N -0.027 120.229 120.200 0.093 0.000 2.106 98 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 98 E C 1.724 178.363 176.600 0.064 0.000 0.984 98 E CA 0.977 57.418 56.400 0.068 0.000 0.806 98 E CB -0.022 29.715 29.700 0.061 0.000 0.750 98 E HN 0.344 nan 8.360 nan 0.000 0.458 99 A N -0.019 122.846 122.820 0.075 0.000 2.119 99 A HA 0.107 4.426 4.320 -0.002 0.000 0.217 99 A C 1.544 179.169 177.584 0.068 0.000 1.153 99 A CA 1.275 53.351 52.037 0.065 0.000 0.692 99 A CB -0.312 18.729 19.000 0.068 0.000 0.799 99 A HN 0.282 nan 8.150 nan 0.000 0.458 100 G N -1.081 107.767 108.800 0.080 0.000 2.248 100 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.252 100 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.252 100 G C -0.191 174.767 174.900 0.096 0.000 1.085 100 G CA 0.172 45.319 45.100 0.077 0.000 0.845 100 G HN 0.437 nan 8.290 nan 0.000 0.494 101 I N 1.315 121.963 120.570 0.129 0.000 2.330 101 I HA 0.383 4.552 4.170 -0.002 0.000 0.289 101 I C 0.129 176.349 176.117 0.171 0.000 1.001 101 I CA -0.890 60.510 61.300 0.168 0.000 1.193 101 I CB 1.346 39.475 38.000 0.215 0.000 1.345 101 I HN 0.450 nan 8.210 nan 0.000 0.461 102 N N 6.345 125.124 118.700 0.132 0.000 2.321 102 N HA 0.729 5.468 4.740 -0.002 0.000 0.299 102 N C -0.990 174.566 175.510 0.076 0.000 1.048 102 N CA -0.807 52.310 53.050 0.113 0.000 0.836 102 N CB 2.139 40.670 38.487 0.073 0.000 1.269 102 N HN 0.268 nan 8.380 nan 0.000 0.486 103 V N -1.531 118.432 119.914 0.083 0.000 2.864 103 V HA 0.514 4.633 4.120 -0.002 0.000 0.314 103 V C -0.123 175.959 176.094 -0.019 0.000 1.073 103 V CA -0.707 61.602 62.300 0.015 0.000 0.956 103 V CB 2.065 33.918 31.823 0.050 0.000 1.023 103 V HN 0.706 nan 8.190 nan 0.000 0.435 104 D N 0.458 120.819 120.400 -0.065 0.000 2.213 104 D HA 0.084 4.723 4.640 -0.002 0.000 0.205 104 D C -0.453 175.663 176.300 -0.307 0.000 0.961 104 D CA 1.942 55.853 54.000 -0.148 0.000 0.853 104 D CB 0.247 40.993 40.800 -0.090 0.000 0.967 104 D HN 0.651 nan 8.370 nan 0.000 0.496 105 Y N -0.458 119.794 120.300 -0.081 0.000 2.492 105 Y HA 0.359 4.908 4.550 -0.002 0.000 0.346 105 Y C -0.460 175.361 175.900 -0.133 0.000 0.997 105 Y CA -0.874 57.166 58.100 -0.101 0.000 1.025 105 Y CB 2.378 40.755 38.460 -0.140 0.000 1.263 105 Y HN -0.418 nan 8.280 nan 0.000 0.454 106 V N 5.320 125.220 119.914 -0.024 0.000 2.444 106 V HA 0.491 4.610 4.120 -0.002 0.000 0.294 106 V C -0.666 175.170 176.094 -0.431 0.000 1.022 106 V CA -0.776 61.381 62.300 -0.237 0.000 0.850 106 V CB 1.437 33.105 31.823 -0.258 0.000 0.992 106 V HN 0.544 nan 8.190 nan 0.000 0.426 107 L N 4.173 125.194 121.223 -0.337 0.000 2.346 107 L HA 0.653 4.992 4.340 -0.002 0.000 0.276 107 L C -0.138 176.535 176.870 -0.328 0.000 1.006 107 L CA -0.412 54.208 54.840 -0.368 0.000 0.817 107 L CB 2.235 44.126 42.059 -0.281 0.000 1.272 107 L HN 0.613 nan 8.230 nan 0.000 0.421 108 E N 2.788 122.775 120.200 -0.355 0.000 2.155 108 E HA 0.379 4.728 4.350 -0.002 0.000 0.264 108 E C -1.592 174.933 176.600 -0.124 0.000 0.886 108 E CA -0.674 55.657 56.400 -0.116 0.000 0.752 108 E CB 1.085 30.800 29.700 0.025 0.000 1.133 108 E HN 0.310 nan 8.360 nan 0.000 0.414 109 F N 2.934 122.883 119.950 -0.002 0.000 2.411 109 F HA 0.236 4.762 4.527 -0.001 0.000 0.355 109 F C 0.506 176.314 175.800 0.013 0.000 1.117 109 F CA -0.463 57.537 58.000 -0.001 0.000 1.139 109 F CB 1.067 40.059 39.000 -0.013 0.000 1.120 109 F HN 0.424 nan 8.300 nan 0.000 0.493 110 D N 2.084 122.563 120.400 0.131 0.000 2.252 110 D HA 0.683 5.322 4.640 -0.002 0.000 0.245 110 D C -1.509 174.831 176.300 0.067 0.000 1.009 110 D CA -0.364 53.692 54.000 0.093 0.000 0.870 110 D CB 1.891 42.730 40.800 0.066 0.000 1.251 110 D HN 0.301 nan 8.370 nan 0.000 0.460 111 V N 4.103 124.043 119.914 0.044 0.000 2.817 111 V HA 0.455 4.574 4.120 -0.002 0.000 0.303 111 V C -2.327 173.775 176.094 0.013 0.000 1.151 111 V CA -1.407 60.900 62.300 0.011 0.000 0.929 111 V CB 2.430 34.252 31.823 -0.002 0.000 1.030 111 V HN 0.610 nan 8.190 nan 0.000 0.427 112 P HA 0.244 nan 4.420 nan 0.000 0.271 112 P C 0.051 177.364 177.300 0.022 0.000 1.216 112 P CA 0.014 63.123 63.100 0.015 0.000 0.776 112 P CB 0.952 32.654 31.700 0.004 0.000 0.881 113 D N 0.594 121.019 120.400 0.042 0.000 2.357 113 D HA -0.203 4.436 4.640 -0.002 0.000 0.216 113 D C 1.796 178.123 176.300 0.045 0.000 0.973 113 D CA 1.094 55.129 54.000 0.057 0.000 0.912 113 D CB 0.168 41.016 40.800 0.080 0.000 0.900 113 D HN 0.534 nan 8.370 nan 0.000 0.501 114 E N 0.272 120.491 120.200 0.031 0.000 2.072 114 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 114 E C 1.947 178.567 176.600 0.033 0.000 0.982 114 E CA 0.563 56.982 56.400 0.031 0.000 0.803 114 E CB -0.519 29.195 29.700 0.023 0.000 0.755 114 E HN 0.290 nan 8.360 nan 0.000 0.453 115 L N 1.238 122.470 121.223 0.014 0.000 2.083 115 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 115 L C 2.602 179.490 176.870 0.030 0.000 1.083 115 L CA 1.158 56.003 54.840 0.007 0.000 0.752 115 L CB -0.454 41.579 42.059 -0.044 0.000 0.899 115 L HN 0.088 nan 8.230 nan 0.000 0.433 116 I N -1.649 118.932 120.570 0.018 0.000 2.118 116 I HA -0.356 3.813 4.170 -0.002 0.000 0.241 116 I C 2.344 178.482 176.117 0.034 0.000 1.070 116 I CA 1.290 62.594 61.300 0.007 0.000 1.327 116 I CB -0.520 37.468 38.000 -0.019 0.000 1.034 116 I HN 0.018 nan 8.210 nan 0.000 0.405 117 V N 0.718 120.660 119.914 0.046 0.000 2.515 117 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 117 V C 1.931 178.080 176.094 0.090 0.000 1.058 117 V CA 1.902 64.234 62.300 0.054 0.000 1.064 117 V CB -0.666 31.185 31.823 0.047 0.000 0.675 117 V HN 0.401 nan 8.190 nan 0.000 0.461 118 D N -0.484 119.990 120.400 0.123 0.000 2.149 118 D HA -0.089 4.550 4.640 -0.002 0.000 0.201 118 D C 2.399 178.873 176.300 0.290 0.000 0.972 118 D CA 0.639 54.755 54.000 0.193 0.000 0.835 118 D CB -0.281 40.673 40.800 0.258 0.000 0.966 118 D HN 0.184 nan 8.370 nan 0.000 0.476 119 R N 0.560 121.199 120.500 0.232 0.000 2.094 119 R HA -0.102 4.237 4.340 -0.002 0.000 0.239 119 R C 2.244 178.721 176.300 0.296 0.000 1.137 119 R CA 0.725 56.964 56.100 0.232 0.000 0.943 119 R CB -0.819 29.536 30.300 0.092 0.000 0.850 119 R HN 0.274 nan 8.270 nan 0.000 0.433 120 I N 0.615 121.279 120.570 0.158 0.000 2.133 120 I HA -0.192 3.977 4.170 -0.002 0.000 0.238 120 I C 2.560 178.727 176.117 0.082 0.000 1.074 120 I CA 1.303 62.662 61.300 0.098 0.000 1.342 120 I CB -1.541 36.486 38.000 0.045 0.000 1.053 120 I HN 0.018 nan 8.210 nan 0.000 0.404 121 V N 0.129 120.086 119.914 0.071 0.000 2.515 121 V HA 0.019 4.138 4.120 -0.002 0.000 0.250 121 V C 1.965 178.044 176.094 -0.025 0.000 1.058 121 V CA 1.689 64.003 62.300 0.022 0.000 1.064 121 V CB -1.727 30.108 31.823 0.021 0.000 0.675 121 V HN 0.377 nan 8.190 nan 0.000 0.461 122 G N 0.952 109.741 108.800 -0.018 0.000 3.295 122 G HA2 0.123 4.082 3.960 -0.002 0.000 0.231 122 G HA3 0.123 4.082 3.960 -0.002 0.000 0.231 122 G C 0.592 175.159 174.900 -0.555 0.000 1.277 122 G CA -0.323 44.580 45.100 -0.329 0.000 1.013 122 G HN 0.495 nan 8.290 nan 0.000 0.509 123 R N 0.641 121.032 120.500 -0.182 0.000 2.343 123 R HA 0.377 4.716 4.340 -0.002 0.000 0.320 123 R C -0.839 175.432 176.300 -0.048 0.000 0.956 123 R CA -0.708 55.339 56.100 -0.088 0.000 0.836 123 R CB 0.794 31.130 30.300 0.059 0.000 1.151 123 R HN -0.045 nan 8.270 nan 0.000 0.450 124 R N 3.029 123.514 120.500 -0.026 0.000 2.393 124 R HA 0.419 4.758 4.340 -0.002 0.000 0.310 124 R C -0.752 175.620 176.300 0.120 0.000 0.968 124 R CA -0.926 55.179 56.100 0.009 0.000 0.867 124 R CB 1.962 32.233 30.300 -0.048 0.000 1.124 124 R HN 0.335 nan 8.270 nan 0.000 0.450 125 V N 3.007 122.980 119.914 0.099 0.000 2.417 125 V HA 0.198 4.317 4.120 -0.002 0.000 0.291 125 V C 0.507 176.703 176.094 0.171 0.000 1.024 125 V CA -0.866 61.521 62.300 0.145 0.000 0.861 125 V CB 1.518 33.380 31.823 0.064 0.000 0.985 125 V HN 0.691 nan 8.190 nan 0.000 0.436 126 H N 4.521 123.694 119.070 0.171 0.000 3.232 126 H HA 0.239 4.794 4.556 -0.002 0.000 0.254 126 H C 1.175 176.542 175.328 0.065 0.000 1.213 126 H CA 0.150 56.258 56.048 0.100 0.000 1.503 126 H CB 1.094 30.953 29.762 0.161 0.000 1.563 126 H HN 0.882 nan 8.280 nan 0.000 0.490 127 A N 7.389 130.084 122.820 -0.208 0.000 1.852 127 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 127 A C -0.264 177.132 177.584 -0.312 0.000 1.215 127 A CA 1.435 53.349 52.037 -0.205 0.000 0.641 127 A CB -1.594 17.333 19.000 -0.122 0.000 0.838 127 A HN 0.645 nan 8.150 nan 0.000 0.450 128 P HA -0.165 nan 4.420 nan 0.000 0.217 128 P C 1.478 178.669 177.300 -0.182 0.000 1.151 128 P CA 2.227 65.169 63.100 -0.264 0.000 0.849 128 P CB -0.141 31.430 31.700 -0.214 0.000 0.787 129 S N -3.364 112.204 115.700 -0.220 0.000 2.539 129 S HA 0.372 4.841 4.470 -0.002 0.000 0.221 129 S C 1.437 176.049 174.600 0.019 0.000 0.987 129 S CA 0.234 58.429 58.200 -0.008 0.000 0.929 129 S CB -0.694 62.608 63.200 0.171 0.000 0.832 129 S HN 0.281 nan 8.310 nan 0.000 0.492 130 G N 1.809 110.600 108.800 -0.015 0.000 2.273 130 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.280 130 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.280 130 G C -0.067 174.858 174.900 0.041 0.000 1.047 130 G CA 0.150 45.256 45.100 0.010 0.000 0.869 130 G HN 0.636 nan 8.290 nan 0.000 0.502 131 R N -0.560 120.006 120.500 0.110 0.000 2.265 131 R HA 0.534 4.873 4.340 -0.002 0.000 0.314 131 R C -0.124 176.222 176.300 0.077 0.000 1.053 131 R CA -0.415 55.732 56.100 0.079 0.000 0.931 131 R CB 1.412 31.846 30.300 0.222 0.000 1.024 131 R HN 0.214 nan 8.270 nan 0.000 0.457 132 V N 6.050 125.915 119.914 -0.083 0.000 2.459 132 V HA 0.472 4.591 4.120 -0.002 0.000 0.295 132 V C -1.450 174.546 176.094 -0.162 0.000 1.029 132 V CA -0.459 61.837 62.300 -0.006 0.000 0.874 132 V CB 1.183 33.007 31.823 0.002 0.000 0.985 132 V HN 0.657 nan 8.190 nan 0.000 0.438 133 Y N 4.639 124.957 120.300 0.031 0.000 2.562 133 Y HA 0.565 5.115 4.550 -0.001 0.000 0.343 133 Y C 0.047 175.952 175.900 0.008 0.000 1.025 133 Y CA -0.841 57.275 58.100 0.027 0.000 1.082 133 Y CB 1.587 40.046 38.460 -0.002 0.000 1.264 133 Y HN 0.639 nan 8.280 nan 0.000 0.478 134 H N 2.211 121.377 119.070 0.160 0.000 2.539 134 H HA 0.244 4.799 4.556 -0.001 0.000 0.332 134 H C 0.875 176.199 175.328 -0.007 0.000 1.031 134 H CA -0.352 55.734 56.048 0.063 0.000 1.206 134 H CB 2.107 31.937 29.762 0.113 0.000 1.446 134 H HN 0.737 nan 8.280 nan 0.000 0.496 135 V N 3.133 122.715 119.914 -0.553 0.000 2.660 135 V HA -0.210 3.909 4.120 -0.002 0.000 0.257 135 V C 0.938 176.923 176.094 -0.182 0.000 1.088 135 V CA 1.923 64.046 62.300 -0.295 0.000 1.106 135 V CB -0.379 31.273 31.823 -0.285 0.000 0.686 135 V HN 0.632 nan 8.190 nan 0.000 0.481 136 K N -1.750 118.555 120.400 -0.159 0.000 2.474 136 K HA 0.369 4.689 4.320 -0.002 0.000 0.202 136 K C 1.309 177.923 176.600 0.024 0.000 1.248 136 K CA 0.432 56.624 56.287 -0.158 0.000 0.946 136 K CB 0.335 32.568 32.500 -0.445 0.000 1.102 136 K HN 0.483 nan 8.250 nan 0.000 0.541 137 F N 0.453 120.594 119.950 0.319 0.000 2.724 137 F HA 0.275 4.801 4.527 -0.001 0.000 0.306 137 F C 0.290 176.154 175.800 0.106 0.000 1.100 137 F CA -0.537 57.527 58.000 0.107 0.000 1.255 137 F CB 0.321 39.255 39.000 -0.111 0.000 1.072 137 F HN -0.106 nan 8.300 nan 0.000 0.589 138 N N -0.001 118.886 118.700 0.312 0.000 2.679 138 N HA 0.239 4.978 4.740 -0.002 0.000 0.240 138 N C -3.222 172.414 175.510 0.210 0.000 1.537 138 N CA -1.170 52.006 53.050 0.211 0.000 0.793 138 N CB 0.946 39.547 38.487 0.191 0.000 1.391 138 N HN -0.203 nan 8.380 nan 0.000 0.524 139 P HA 0.349 nan 4.420 nan 0.000 0.281 139 P C -2.611 174.818 177.300 0.214 0.000 1.249 139 P CA -1.138 62.052 63.100 0.150 0.000 0.810 139 P CB 0.319 32.058 31.700 0.065 0.000 1.008 140 P HA 0.071 nan 4.420 nan 0.000 0.271 140 P C 0.482 177.797 177.300 0.025 0.000 1.218 140 P CA -0.016 63.106 63.100 0.037 0.000 0.780 140 P CB 0.991 32.461 31.700 -0.384 0.000 0.901 141 K N 0.496 120.920 120.400 0.040 0.000 2.074 141 K HA -0.045 4.274 4.320 -0.002 0.000 0.209 141 K C 0.478 177.070 176.600 -0.014 0.000 1.048 141 K CA 1.272 57.569 56.287 0.017 0.000 0.926 141 K CB -0.271 32.241 32.500 0.020 0.000 0.713 141 K HN 0.331 nan 8.250 nan 0.000 0.444 142 V N 2.081 121.970 119.914 -0.042 0.000 2.378 142 V HA 0.113 4.232 4.120 -0.002 0.000 0.288 142 V C -0.138 175.908 176.094 -0.080 0.000 1.016 142 V CA -0.909 61.359 62.300 -0.053 0.000 0.840 142 V CB 1.431 33.222 31.823 -0.054 0.000 0.994 142 V HN 0.171 nan 8.190 nan 0.000 0.431 143 E N 3.360 123.518 120.200 -0.070 0.000 2.498 143 E HA 0.275 4.625 4.350 -0.002 0.000 0.252 143 E C 1.285 177.823 176.600 -0.103 0.000 1.025 143 E CA 1.161 57.509 56.400 -0.087 0.000 0.938 143 E CB 0.133 29.794 29.700 -0.064 0.000 0.947 143 E HN 1.089 nan 8.360 nan 0.000 0.478 144 G N 4.218 112.932 108.800 -0.144 0.000 2.213 144 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.236 144 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.236 144 G C -0.133 174.672 174.900 -0.157 0.000 0.991 144 G CA -0.012 45.005 45.100 -0.138 0.000 0.629 144 G HN 0.464 nan 8.290 nan 0.000 0.517 145 K N 1.163 121.457 120.400 -0.176 0.000 2.221 145 K HA 0.482 4.801 4.320 -0.002 0.000 0.258 145 K C -0.501 175.936 176.600 -0.271 0.000 0.944 145 K CA -0.769 55.412 56.287 -0.177 0.000 0.823 145 K CB 1.981 34.411 32.500 -0.118 0.000 1.113 145 K HN 0.315 nan 8.250 nan 0.000 0.431 146 D N 0.939 121.164 120.400 -0.291 0.000 2.399 146 D HA -0.032 4.607 4.640 -0.002 0.000 0.241 146 D C 0.415 176.624 176.300 -0.152 0.000 1.133 146 D CA 0.263 54.072 54.000 -0.319 0.000 0.890 146 D CB 0.818 41.349 40.800 -0.448 0.000 1.201 146 D HN 0.302 nan 8.370 nan 0.000 0.432 147 D N 1.879 122.285 120.400 0.010 0.000 2.149 147 D HA -0.086 4.553 4.640 -0.002 0.000 0.201 147 D C 1.759 178.062 176.300 0.005 0.000 0.972 147 D CA 0.809 54.837 54.000 0.047 0.000 0.835 147 D CB 0.164 41.059 40.800 0.157 0.000 0.966 147 D HN 0.239 nan 8.370 nan 0.000 0.476 148 V N 0.399 120.308 119.914 -0.010 0.000 2.436 148 V HA -0.080 4.039 4.120 -0.002 0.000 0.240 148 V C 2.476 178.538 176.094 -0.053 0.000 1.040 148 V CA 1.796 64.085 62.300 -0.019 0.000 1.052 148 V CB -0.448 31.378 31.823 0.006 0.000 0.707 148 V HN 0.286 nan 8.190 nan 0.000 0.469 149 T N -2.188 112.293 114.554 -0.121 0.000 3.067 149 T HA 0.210 4.559 4.350 -0.002 0.000 0.257 149 T C 1.668 176.306 174.700 -0.103 0.000 1.105 149 T CA 1.049 63.087 62.100 -0.104 0.000 1.104 149 T CB 0.381 69.178 68.868 -0.118 0.000 0.925 149 T HN 0.994 nan 8.240 nan 0.000 0.498 150 G N 1.166 109.886 108.800 -0.134 0.000 2.168 150 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.263 150 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.263 150 G C -0.177 174.655 174.900 -0.112 0.000 0.977 150 G CA 0.386 45.422 45.100 -0.107 0.000 0.659 150 G HN 0.678 nan 8.290 nan 0.000 0.533 151 E N 0.204 120.313 120.200 -0.151 0.000 2.319 151 E HA 0.473 4.822 4.350 -0.002 0.000 0.268 151 E C 0.337 176.913 176.600 -0.039 0.000 1.050 151 E CA -0.674 55.698 56.400 -0.047 0.000 0.878 151 E CB 0.664 30.421 29.700 0.095 0.000 1.066 151 E HN 0.276 nan 8.360 nan 0.000 0.406 152 E N 1.519 121.721 120.200 0.003 0.000 2.414 152 E HA 0.018 4.367 4.350 -0.002 0.000 0.263 152 E C -0.939 175.684 176.600 0.039 0.000 1.000 152 E CA 0.193 56.587 56.400 -0.010 0.000 0.914 152 E CB 0.378 30.072 29.700 -0.009 0.000 0.948 152 E HN 0.279 nan 8.360 nan 0.000 0.444 153 L N 3.257 124.464 121.223 -0.026 0.000 2.399 153 L HA 0.501 4.840 4.340 -0.002 0.000 0.265 153 L C 0.525 177.384 176.870 -0.018 0.000 1.089 153 L CA -0.570 54.260 54.840 -0.018 0.000 0.802 153 L CB 1.350 43.329 42.059 -0.133 0.000 1.180 153 L HN 0.664 nan 8.230 nan 0.000 0.454 154 T N -2.245 112.307 114.554 -0.004 0.000 2.742 154 T HA 0.552 4.901 4.350 -0.002 0.000 0.282 154 T C -0.546 174.146 174.700 -0.014 0.000 1.025 154 T CA -0.774 61.319 62.100 -0.012 0.000 1.020 154 T CB 1.863 70.727 68.868 -0.007 0.000 1.317 154 T HN 0.436 nan 8.240 nan 0.000 0.538 155 T N 1.247 115.791 114.554 -0.017 0.000 2.812 155 T HA 0.523 4.872 4.350 -0.002 0.000 0.282 155 T C 0.104 174.798 174.700 -0.011 0.000 0.990 155 T CA -0.771 61.318 62.100 -0.018 0.000 0.960 155 T CB 1.267 70.120 68.868 -0.025 0.000 0.948 155 T HN 0.486 nan 8.240 nan 0.000 0.438 156 R N 1.559 122.055 120.500 -0.005 0.000 2.827 156 R HA 0.168 4.507 4.340 -0.002 0.000 0.269 156 R C 1.166 177.463 176.300 -0.005 0.000 1.048 156 R CA -0.488 55.609 56.100 -0.004 0.000 1.173 156 R CB 0.445 30.745 30.300 -0.000 0.000 1.070 156 R HN 0.429 nan 8.270 nan 0.000 0.498 157 K N 1.197 121.595 120.400 -0.004 0.000 2.262 157 K HA -0.056 4.263 4.320 -0.002 0.000 0.200 157 K C 0.917 177.516 176.600 -0.001 0.000 1.049 157 K CA 0.930 57.215 56.287 -0.003 0.000 0.979 157 K CB -0.037 32.462 32.500 -0.003 0.000 0.773 157 K HN 0.664 nan 8.250 nan 0.000 0.474 158 D N 1.118 121.519 120.400 0.001 0.000 2.378 158 D HA -0.110 4.529 4.640 -0.002 0.000 0.227 158 D C 0.000 176.302 176.300 0.003 0.000 1.012 158 D CA 0.487 54.489 54.000 0.003 0.000 0.905 158 D CB -0.042 40.760 40.800 0.004 0.000 0.895 158 D HN 0.017 nan 8.370 nan 0.000 0.532 159 D N 0.674 121.075 120.400 0.002 0.000 2.358 159 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 159 D C 0.227 176.528 176.300 0.002 0.000 1.123 159 D CA 0.054 54.057 54.000 0.004 0.000 0.833 159 D CB 0.307 41.110 40.800 0.004 0.000 0.946 159 D HN 0.183 nan 8.370 nan 0.000 0.505 160 Q N 0.797 120.598 119.800 0.001 0.000 2.267 160 Q HA 0.071 4.410 4.340 -0.002 0.000 0.255 160 Q C 1.156 177.159 176.000 0.004 0.000 0.923 160 Q CA -0.096 55.707 55.803 -0.000 0.000 0.925 160 Q CB 1.989 30.726 28.738 -0.002 0.000 1.195 160 Q HN 0.247 nan 8.270 nan 0.000 0.417 161 E N 2.141 122.344 120.200 0.006 0.000 2.200 161 E HA -0.308 4.041 4.350 -0.002 0.000 0.211 161 E C 0.848 177.455 176.600 0.011 0.000 1.048 161 E CA 1.516 57.922 56.400 0.011 0.000 0.851 161 E CB 0.472 30.180 29.700 0.012 0.000 0.747 161 E HN 0.465 nan 8.360 nan 0.000 0.462 162 E N -0.514 119.692 120.200 0.009 0.000 2.158 162 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 162 E C 1.993 178.598 176.600 0.009 0.000 0.982 162 E CA 1.047 57.453 56.400 0.010 0.000 0.823 162 E CB -0.188 29.517 29.700 0.009 0.000 0.766 162 E HN 0.255 nan 8.360 nan 0.000 0.468 163 T N 0.447 115.005 114.554 0.007 0.000 2.821 163 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 163 T C 2.014 176.717 174.700 0.005 0.000 1.046 163 T CA 1.131 63.234 62.100 0.006 0.000 1.139 163 T CB -0.146 68.725 68.868 0.005 0.000 0.871 163 T HN -0.008 nan 8.240 nan 0.000 0.454 164 V N 1.802 121.719 119.914 0.005 0.000 2.469 164 V HA -0.203 3.916 4.120 -0.002 0.000 0.251 164 V C 2.522 178.615 176.094 -0.001 0.000 1.064 164 V CA 1.598 63.899 62.300 0.001 0.000 1.066 164 V CB -0.627 31.200 31.823 0.007 0.000 0.667 164 V HN 0.447 nan 8.190 nan 0.000 0.461 165 R N -0.143 120.361 120.500 0.007 0.000 2.153 165 R HA -0.022 4.317 4.340 -0.002 0.000 0.218 165 R C 2.271 178.577 176.300 0.010 0.000 1.072 165 R CA 0.663 56.770 56.100 0.012 0.000 0.990 165 R CB -0.200 30.111 30.300 0.019 0.000 0.889 165 R HN 0.489 nan 8.270 nan 0.000 0.452 166 K N 0.466 120.872 120.400 0.009 0.000 2.228 166 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 166 K C 2.059 178.663 176.600 0.007 0.000 1.051 166 K CA 0.667 56.960 56.287 0.011 0.000 0.960 166 K CB 0.131 32.638 32.500 0.011 0.000 0.743 166 K HN 0.147 nan 8.250 nan 0.000 0.458 167 R N 0.702 121.204 120.500 0.002 0.000 2.090 167 R HA 0.007 4.346 4.340 -0.002 0.000 0.228 167 R C 2.359 178.654 176.300 -0.009 0.000 1.110 167 R CA 0.639 56.742 56.100 0.005 0.000 0.973 167 R CB -0.357 29.943 30.300 -0.000 0.000 0.869 167 R HN 0.158 nan 8.270 nan 0.000 0.440 168 L N 0.758 121.949 121.223 -0.054 0.000 2.042 168 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 168 L C 2.560 179.272 176.870 -0.262 0.000 1.076 168 L CA 1.101 55.839 54.840 -0.171 0.000 0.749 168 L CB -0.342 41.636 42.059 -0.136 0.000 0.893 168 L HN 0.102 nan 8.230 nan 0.000 0.432 169 V N -0.525 119.353 119.914 -0.060 0.000 2.270 169 V HA -0.302 3.817 4.120 -0.002 0.000 0.245 169 V C 2.336 178.444 176.094 0.024 0.000 1.043 169 V CA 2.298 64.618 62.300 0.032 0.000 1.014 169 V CB -0.034 31.823 31.823 0.057 0.000 0.645 169 V HN 0.518 nan 8.190 nan 0.000 0.447 170 E N -0.729 119.477 120.200 0.012 0.000 2.049 170 E HA -0.315 4.034 4.350 -0.002 0.000 0.198 170 E C 2.074 178.668 176.600 -0.009 0.000 1.007 170 E CA 2.322 58.727 56.400 0.010 0.000 0.809 170 E CB -0.699 29.012 29.700 0.018 0.000 0.749 170 E HN 0.800 nan 8.360 nan 0.000 0.450 171 Y N 0.449 120.694 120.300 -0.092 0.000 2.139 171 Y HA -0.321 4.228 4.550 -0.002 0.000 0.282 171 Y C 2.025 177.925 175.900 -0.001 0.000 1.179 171 Y CA 2.611 60.657 58.100 -0.090 0.000 1.161 171 Y CB -0.511 37.839 38.460 -0.183 0.000 0.970 171 Y HN 0.301 nan 8.280 nan 0.000 0.511 172 H N -1.169 117.849 119.070 -0.086 0.000 2.457 172 H HA -0.118 4.438 4.556 -0.001 0.000 0.294 172 H C 1.951 177.196 175.328 -0.138 0.000 1.064 172 H CA 1.166 57.143 56.048 -0.118 0.000 1.330 172 H CB 0.165 29.949 29.762 0.037 0.000 1.395 172 H HN 0.533 nan 8.280 nan 0.000 0.541 173 Q N -0.572 119.235 119.800 0.013 0.000 2.165 173 Q HA -0.009 4.330 4.340 -0.002 0.000 0.197 173 Q C 1.786 177.750 176.000 -0.061 0.000 0.952 173 Q CA 0.672 56.467 55.803 -0.013 0.000 0.848 173 Q CB 0.359 29.098 28.738 0.002 0.000 0.931 173 Q HN 0.337 nan 8.270 nan 0.000 0.470 174 M N -0.141 119.401 119.600 -0.095 0.000 2.257 174 M HA 0.037 4.516 4.480 -0.002 0.000 0.260 174 M C 1.852 178.065 176.300 -0.145 0.000 1.102 174 M CA 1.450 56.692 55.300 -0.097 0.000 1.169 174 M CB -0.744 31.815 32.600 -0.069 0.000 1.323 174 M HN 0.097 nan 8.290 nan 0.000 0.447 175 T N 0.314 114.713 114.554 -0.260 0.000 3.040 175 T HA 0.249 4.599 4.350 -0.002 0.000 0.252 175 T C 1.867 176.361 174.700 -0.344 0.000 1.064 175 T CA 0.777 62.719 62.100 -0.263 0.000 1.110 175 T CB -0.093 68.678 68.868 -0.162 0.000 0.921 175 T HN 0.342 nan 8.240 nan 0.000 0.480 176 A N 2.431 124.916 122.820 -0.558 0.000 1.978 176 A HA 0.003 4.323 4.320 -0.002 0.000 0.220 176 A C -0.014 177.533 177.584 -0.061 0.000 1.170 176 A CA 1.144 53.004 52.037 -0.295 0.000 0.636 176 A CB -1.524 17.349 19.000 -0.212 0.000 0.810 176 A HN 0.353 nan 8.150 nan 0.000 0.448 177 P HA -0.073 nan 4.420 nan 0.000 0.225 177 P C 1.078 178.432 177.300 0.090 0.000 1.148 177 P CA 0.607 63.720 63.100 0.021 0.000 0.779 177 P CB -0.061 31.644 31.700 0.008 0.000 0.780 178 L N -1.813 119.467 121.223 0.095 0.000 2.376 178 L HA -0.095 4.244 4.340 -0.002 0.000 0.219 178 L C 2.001 179.092 176.870 0.369 0.000 1.133 178 L CA 0.802 55.768 54.840 0.210 0.000 0.816 178 L CB -0.595 41.562 42.059 0.163 0.000 0.933 178 L HN 0.010 nan 8.230 nan 0.000 0.449 179 I N -0.097 120.637 120.570 0.273 0.000 2.202 179 I HA -0.179 3.990 4.170 -0.002 0.000 0.242 179 I C 2.697 178.929 176.117 0.192 0.000 1.091 179 I CA 1.492 62.973 61.300 0.301 0.000 1.368 179 I CB -0.912 37.221 38.000 0.221 0.000 1.058 179 I HN 0.209 nan 8.210 nan 0.000 0.410 180 G N -0.004 108.866 108.800 0.118 0.000 2.446 180 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.217 180 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.217 180 G C 1.677 176.614 174.900 0.062 0.000 1.168 180 G CA 0.986 46.115 45.100 0.048 0.000 0.771 180 G HN 0.331 nan 8.290 nan 0.000 0.551 181 Y N 0.599 120.878 120.300 -0.035 0.000 2.081 181 Y HA -0.206 4.343 4.550 -0.001 0.000 0.280 181 Y C 2.521 178.280 175.900 -0.235 0.000 1.163 181 Y CA 1.719 59.718 58.100 -0.168 0.000 1.135 181 Y CB -0.442 37.883 38.460 -0.226 0.000 0.970 181 Y HN 0.280 nan 8.280 nan 0.000 0.498 182 Y N -0.910 119.632 120.300 0.404 0.000 2.561 182 Y HA -0.069 4.480 4.550 -0.002 0.000 0.291 182 Y C 2.574 178.604 175.900 0.218 0.000 1.141 182 Y CA 1.032 59.351 58.100 0.365 0.000 1.303 182 Y CB -0.265 38.457 38.460 0.436 0.000 1.015 182 Y HN 0.069 nan 8.280 nan 0.000 0.547 183 S N -0.286 115.459 115.700 0.076 0.000 2.348 183 S HA -0.121 4.348 4.470 -0.002 0.000 0.219 183 S C 1.999 176.546 174.600 -0.088 0.000 1.033 183 S CA 0.730 58.821 58.200 -0.181 0.000 0.974 183 S CB -0.064 62.949 63.200 -0.313 0.000 0.868 183 S HN 0.269 nan 8.310 nan 0.000 0.459 184 K N 1.501 121.840 120.400 -0.101 0.000 2.127 184 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 184 K C 1.808 178.346 176.600 -0.103 0.000 1.047 184 K CA 1.167 57.382 56.287 -0.119 0.000 0.927 184 K CB -0.412 31.980 32.500 -0.180 0.000 0.716 184 K HN 0.413 nan 8.250 nan 0.000 0.450 185 E N 0.231 120.379 120.200 -0.088 0.000 2.076 185 E HA -0.034 4.315 4.350 -0.002 0.000 0.190 185 E C 2.103 178.718 176.600 0.025 0.000 0.979 185 E CA 0.837 57.210 56.400 -0.045 0.000 0.807 185 E CB -0.145 29.552 29.700 -0.004 0.000 0.761 185 E HN 0.263 nan 8.360 nan 0.000 0.454 186 A N 1.828 124.695 122.820 0.079 0.000 1.883 186 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 186 A C 2.050 179.647 177.584 0.020 0.000 1.186 186 A CA 1.758 53.847 52.037 0.088 0.000 0.624 186 A CB -0.527 18.558 19.000 0.142 0.000 0.822 186 A HN 0.219 nan 8.150 nan 0.000 0.444 187 E N -0.330 119.862 120.200 -0.012 0.000 2.031 187 E HA -0.120 4.230 4.350 -0.002 0.000 0.193 187 E C 2.159 178.741 176.600 -0.030 0.000 0.994 187 E CA 1.021 57.403 56.400 -0.030 0.000 0.800 187 E CB -0.326 29.344 29.700 -0.050 0.000 0.752 187 E HN 0.598 nan 8.360 nan 0.000 0.447 188 A N 0.184 122.982 122.820 -0.038 0.000 2.225 188 A HA 0.065 4.384 4.320 -0.002 0.000 0.215 188 A C 1.757 179.326 177.584 -0.025 0.000 1.164 188 A CA 1.189 53.204 52.037 -0.038 0.000 0.710 188 A CB -0.511 18.457 19.000 -0.053 0.000 0.780 188 A HN 0.420 nan 8.150 nan 0.000 0.473 189 G N -1.319 107.471 108.800 -0.016 0.000 2.159 189 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.227 189 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.227 189 G C 0.569 175.462 174.900 -0.011 0.000 0.986 189 G CA 0.421 45.512 45.100 -0.015 0.000 0.651 189 G HN 0.434 nan 8.290 nan 0.000 0.523 190 N N -0.309 118.392 118.700 0.003 0.000 2.416 190 N HA 0.205 4.944 4.740 -0.002 0.000 0.177 190 N C 1.030 176.557 175.510 0.028 0.000 1.036 190 N CA 1.519 54.579 53.050 0.017 0.000 0.901 190 N CB 0.414 38.918 38.487 0.028 0.000 0.976 190 N HN 0.623 nan 8.380 nan 0.000 0.444 191 T N -1.140 113.431 114.554 0.029 0.000 2.645 191 T HA 0.448 4.797 4.350 -0.002 0.000 0.300 191 T C -1.586 173.082 174.700 -0.053 0.000 1.210 191 T CA -0.653 61.448 62.100 0.002 0.000 1.034 191 T CB 1.007 69.942 68.868 0.112 0.000 1.537 191 T HN -0.250 nan 8.240 nan 0.000 0.492 192 K N 0.244 120.560 120.400 -0.140 0.000 2.267 192 K HA 0.648 4.967 4.320 -0.002 0.000 0.246 192 K C -1.913 174.730 176.600 0.072 0.000 0.954 192 K CA -0.680 55.531 56.287 -0.127 0.000 0.824 192 K CB 1.827 34.043 32.500 -0.474 0.000 1.167 192 K HN 0.504 nan 8.250 nan 0.000 0.431 193 Y N 0.523 120.845 120.300 0.037 0.000 2.425 193 Y HA 0.652 5.201 4.550 -0.002 0.000 0.344 193 Y C -1.531 174.411 175.900 0.070 0.000 0.969 193 Y CA -0.648 57.496 58.100 0.073 0.000 1.052 193 Y CB 1.980 40.481 38.460 0.068 0.000 1.215 193 Y HN 0.662 nan 8.280 nan 0.000 0.451 194 A N 5.704 128.504 122.820 -0.033 0.000 2.488 194 A HA 0.572 4.891 4.320 -0.002 0.000 0.298 194 A C -1.688 175.838 177.584 -0.096 0.000 1.044 194 A CA -1.004 51.057 52.037 0.041 0.000 0.693 194 A CB 1.628 20.627 19.000 -0.001 0.000 1.272 194 A HN 0.496 nan 8.150 nan 0.000 0.402 195 K N 1.020 121.440 120.400 0.033 0.000 2.143 195 K HA 0.651 4.970 4.320 -0.002 0.000 0.272 195 K C -0.706 175.820 176.600 -0.123 0.000 1.001 195 K CA -0.119 56.164 56.287 -0.006 0.000 0.915 195 K CB 1.473 34.039 32.500 0.109 0.000 1.047 195 K HN 0.895 nan 8.250 nan 0.000 0.458 196 V N -0.164 119.619 119.914 -0.218 0.000 2.760 196 V HA 0.251 4.370 4.120 -0.002 0.000 0.309 196 V C -0.490 175.523 176.094 -0.134 0.000 1.077 196 V CA -1.249 60.900 62.300 -0.252 0.000 0.910 196 V CB 1.866 33.367 31.823 -0.538 0.000 1.008 196 V HN 0.568 nan 8.190 nan 0.000 0.424 197 D N 3.414 123.775 120.400 -0.065 0.000 2.435 197 D HA 0.352 4.991 4.640 -0.002 0.000 0.230 197 D C 1.387 177.702 176.300 0.025 0.000 1.215 197 D CA 0.705 54.696 54.000 -0.014 0.000 0.947 197 D CB 0.965 41.754 40.800 -0.018 0.000 1.048 197 D HN 0.880 nan 8.370 nan 0.000 0.512 198 G N 2.174 111.023 108.800 0.081 0.000 2.708 198 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.210 198 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.210 198 G C 1.339 176.252 174.900 0.023 0.000 1.141 198 G CA 1.020 46.202 45.100 0.136 0.000 0.788 198 G HN 0.534 nan 8.290 nan 0.000 0.531 199 T N -1.909 112.634 114.554 -0.019 0.000 3.051 199 T HA 0.224 4.573 4.350 -0.002 0.000 0.255 199 T C 1.107 175.758 174.700 -0.083 0.000 1.085 199 T CA -0.092 61.961 62.100 -0.078 0.000 1.109 199 T CB 0.338 69.160 68.868 -0.077 0.000 0.921 199 T HN 0.180 nan 8.240 nan 0.000 0.488 200 K N 2.282 122.656 120.400 -0.044 0.000 2.319 200 K HA 0.269 4.588 4.320 -0.002 0.000 0.265 200 K C -2.545 174.028 176.600 -0.045 0.000 1.000 200 K CA -1.735 54.527 56.287 -0.042 0.000 0.943 200 K CB -0.211 32.274 32.500 -0.026 0.000 0.950 200 K HN 0.046 nan 8.250 nan 0.000 0.485 201 P HA -0.198 nan 4.420 nan 0.000 0.263 201 P C 0.712 177.994 177.300 -0.030 0.000 1.145 201 P CA 0.231 63.310 63.100 -0.035 0.000 0.755 201 P CB 0.325 32.007 31.700 -0.031 0.000 0.746 202 V N 3.908 123.806 119.914 -0.025 0.000 2.324 202 V HA -0.359 3.760 4.120 -0.002 0.000 0.250 202 V C 2.330 178.391 176.094 -0.057 0.000 1.060 202 V CA 2.529 64.813 62.300 -0.027 0.000 1.042 202 V CB -1.597 30.211 31.823 -0.024 0.000 0.650 202 V HN 0.739 nan 8.190 nan 0.000 0.450 203 A N 0.005 122.790 122.820 -0.058 0.000 1.881 203 A HA -0.344 3.975 4.320 -0.002 0.000 0.219 203 A C 2.211 179.741 177.584 -0.089 0.000 1.215 203 A CA 2.521 54.512 52.037 -0.077 0.000 0.648 203 A CB -0.610 18.359 19.000 -0.051 0.000 0.832 203 A HN 0.672 nan 8.150 nan 0.000 0.455 204 E N -0.670 119.494 120.200 -0.060 0.000 2.072 204 E HA -0.069 4.281 4.350 -0.002 0.000 0.190 204 E C 2.052 178.622 176.600 -0.050 0.000 0.982 204 E CA 1.087 57.455 56.400 -0.052 0.000 0.803 204 E CB -0.312 29.367 29.700 -0.036 0.000 0.755 204 E HN 0.440 nan 8.360 nan 0.000 0.453 205 V N 1.706 121.602 119.914 -0.031 0.000 2.332 205 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 205 V C 2.496 178.580 176.094 -0.017 0.000 1.055 205 V CA 2.131 64.435 62.300 0.007 0.000 1.038 205 V CB -0.639 31.232 31.823 0.081 0.000 0.651 205 V HN 0.215 nan 8.190 nan 0.000 0.450 206 R N 0.544 120.973 120.500 -0.118 0.000 2.083 206 R HA -0.178 4.161 4.340 -0.002 0.000 0.237 206 R C 2.294 178.412 176.300 -0.303 0.000 1.137 206 R CA 1.806 57.684 56.100 -0.371 0.000 0.951 206 R CB -0.505 29.465 30.300 -0.549 0.000 0.851 206 R HN 0.468 nan 8.270 nan 0.000 0.434 207 A N 1.296 124.008 122.820 -0.179 0.000 1.877 207 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 207 A C 1.687 179.258 177.584 -0.022 0.000 1.186 207 A CA 1.856 53.838 52.037 -0.092 0.000 0.620 207 A CB -0.642 18.316 19.000 -0.070 0.000 0.822 207 A HN 0.452 nan 8.150 nan 0.000 0.443 208 D N 0.266 120.651 120.400 -0.024 0.000 2.116 208 D HA -0.177 4.462 4.640 -0.002 0.000 0.193 208 D C 1.913 178.212 176.300 -0.002 0.000 0.998 208 D CA 1.318 55.307 54.000 -0.018 0.000 0.836 208 D CB -0.499 40.279 40.800 -0.036 0.000 0.951 208 D HN 0.464 nan 8.370 nan 0.000 0.449 209 L N 0.842 122.089 121.223 0.039 0.000 2.083 209 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 209 L C 2.418 179.379 176.870 0.151 0.000 1.083 209 L CA 1.168 56.063 54.840 0.091 0.000 0.752 209 L CB -0.372 41.860 42.059 0.289 0.000 0.899 209 L HN 0.056 nan 8.230 nan 0.000 0.433 210 E N 0.314 120.686 120.200 0.286 0.000 2.051 210 E HA -0.244 4.105 4.350 -0.002 0.000 0.192 210 E C 2.065 178.752 176.600 0.145 0.000 0.991 210 E CA 1.094 57.694 56.400 0.334 0.000 0.799 210 E CB -0.129 29.749 29.700 0.297 0.000 0.748 210 E HN 0.430 nan 8.360 nan 0.000 0.449 211 K N 0.345 120.792 120.400 0.079 0.000 2.362 211 K HA -0.131 4.188 4.320 -0.002 0.000 0.202 211 K C 1.955 178.555 176.600 0.002 0.000 1.045 211 K CA 0.817 57.126 56.287 0.036 0.000 0.936 211 K CB -0.018 32.492 32.500 0.018 0.000 0.747 211 K HN 0.221 nan 8.250 nan 0.000 0.467 212 I N -0.273 120.266 120.570 -0.051 0.000 2.512 212 I HA -0.173 3.996 4.170 -0.002 0.000 0.247 212 I C 1.768 177.748 176.117 -0.227 0.000 1.094 212 I CA 0.313 61.539 61.300 -0.123 0.000 1.427 212 I CB -0.085 37.790 38.000 -0.208 0.000 1.149 212 I HN 0.005 nan 8.210 nan 0.000 0.438 213 L N 0.611 121.613 121.223 -0.370 0.000 2.005 213 L HA 0.141 4.480 4.340 -0.002 0.000 0.207 213 L C 1.107 177.876 176.870 -0.169 0.000 1.072 213 L CA 1.642 56.158 54.840 -0.541 0.000 0.744 213 L CB -1.893 39.554 42.059 -1.020 0.000 0.895 213 L HN 0.479 nan 8.230 nan 0.000 0.433 214 G N 0.000 108.826 108.800 0.044 0.000 5.446 214 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 214 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 214 G CA 0.000 45.206 45.100 0.177 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925