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 2rh0_1_C DATA FIRST_RESID 6 DATA SEQUENCE EERSGVVPCG TPWGQWYQTL EEVFIEVQVP PGTRAQDIQC GLQSRHVALA DATA SEQUENCE VGGREILKGK LFDSTIADEG TWTLEDRKXV RIVLTKTKRD AANCWTSLLE DATA SEQUENCE SEYAADPWVQ DQXQRKLTLE RFQKENPGFD F 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.600 176.600 -0.000 0.000 1.382 6 E CA 0.000 56.404 56.400 0.007 0.000 0.976 6 E CB 0.000 29.713 29.700 0.021 0.000 0.812 7 E N 1.490 121.684 120.200 -0.010 0.000 2.435 7 E HA 0.065 4.415 4.350 0.000 0.000 0.195 7 E C 1.994 178.557 176.600 -0.060 0.000 1.029 7 E CA 1.224 57.613 56.400 -0.018 0.000 0.865 7 E CB -0.993 28.704 29.700 -0.004 0.000 0.833 7 E HN 0.273 nan 8.360 nan 0.000 0.510 8 R N 0.774 121.226 120.500 -0.080 0.000 2.152 8 R HA 0.084 4.424 4.340 0.000 0.000 0.232 8 R C 1.914 178.137 176.300 -0.128 0.000 1.117 8 R CA 0.875 56.891 56.100 -0.140 0.000 0.981 8 R CB -1.188 29.038 30.300 -0.123 0.000 0.870 8 R HN 0.363 nan 8.270 nan 0.000 0.451 9 S N -0.063 115.596 115.700 -0.068 0.000 2.544 9 S HA 0.394 4.864 4.470 0.000 0.000 0.290 9 S C 1.547 176.118 174.600 -0.048 0.000 1.276 9 S CA 0.549 58.722 58.200 -0.044 0.000 1.075 9 S CB 0.633 63.831 63.200 -0.002 0.000 0.849 9 S HN 1.377 nan 8.310 nan 0.000 0.494 10 G N 1.418 110.187 108.800 -0.051 0.000 2.168 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 10 G C 0.248 175.098 174.900 -0.082 0.000 0.977 10 G CA 0.226 45.301 45.100 -0.042 0.000 0.659 10 G HN 1.472 nan 8.290 nan 0.000 0.533 11 V N -1.216 118.608 119.914 -0.151 0.000 2.583 11 V HA 0.744 4.864 4.120 0.000 0.000 0.287 11 V C 0.560 176.514 176.094 -0.233 0.000 1.051 11 V CA -0.594 61.584 62.300 -0.204 0.000 1.010 11 V CB 1.793 33.399 31.823 -0.363 0.000 0.988 11 V HN 0.825 nan 8.190 nan 0.000 0.478 12 V N 5.713 125.527 119.914 -0.168 0.000 2.328 12 V HA 0.528 4.648 4.120 0.000 0.000 0.278 12 V C -1.815 174.164 176.094 -0.191 0.000 1.021 12 V CA -1.233 60.969 62.300 -0.163 0.000 0.838 12 V CB 0.699 32.452 31.823 -0.118 0.000 0.999 12 V HN 0.950 nan 8.190 nan 0.000 0.447 13 P HA 0.427 nan 4.420 nan 0.000 0.283 13 P C -1.065 176.038 177.300 -0.328 0.000 1.271 13 P CA -0.623 62.348 63.100 -0.214 0.000 0.841 13 P CB 1.942 33.550 31.700 -0.153 0.000 1.122 14 C N 1.575 120.561 119.300 -0.522 0.000 2.319 14 C HA 0.729 5.189 4.460 0.000 0.000 0.323 14 C C 0.802 175.594 174.990 -0.330 0.000 1.277 14 C CA -0.109 58.588 59.018 -0.535 0.000 1.517 14 C CB -0.271 26.882 27.740 -0.979 0.000 2.206 14 C HN 0.749 nan 8.230 nan 0.000 0.486 15 G N 4.478 113.156 108.800 -0.203 0.000 2.467 15 G HA2 0.559 4.519 3.960 0.000 0.000 0.257 15 G HA3 0.559 4.519 3.960 0.000 0.000 0.257 15 G C 0.017 174.795 174.900 -0.202 0.000 1.227 15 G CA 0.520 45.520 45.100 -0.167 0.000 0.835 15 G HN 1.132 nan 8.290 nan 0.000 0.556 16 T N -0.949 113.404 114.554 -0.335 0.000 2.865 16 T HA 0.590 4.940 4.350 0.000 0.000 0.294 16 T C -2.103 172.273 174.700 -0.540 0.000 1.119 16 T CA -1.354 60.416 62.100 -0.550 0.000 1.007 16 T CB 2.043 70.175 68.868 -1.226 0.000 1.225 16 T HN 0.143 nan 8.240 nan 0.000 0.515 17 P HA 0.066 nan 4.420 nan 0.000 0.222 17 P C 0.889 178.077 177.300 -0.186 0.000 1.147 17 P CA 0.848 63.779 63.100 -0.281 0.000 0.790 17 P CB -0.007 31.605 31.700 -0.148 0.000 0.780 18 W N -2.385 118.940 121.300 0.041 0.000 3.008 18 W HA 0.629 5.289 4.660 0.000 0.000 0.355 18 W C 0.261 176.809 176.519 0.048 0.000 1.095 18 W CA 0.139 57.505 57.345 0.035 0.000 1.738 18 W CB 0.036 29.511 29.460 0.025 0.000 1.091 18 W HN -0.054 nan 8.180 nan 0.000 0.574 19 G N 1.804 110.649 108.800 0.075 0.000 2.530 19 G HA2 0.190 4.150 3.960 0.000 0.000 0.081 19 G HA3 0.190 4.150 3.960 0.000 0.000 0.081 19 G C -1.293 173.600 174.900 -0.010 0.000 1.062 19 G CA -0.080 45.124 45.100 0.173 0.000 1.108 19 G HN 0.241 nan 8.290 nan 0.000 0.466 20 Q N -0.782 119.122 119.800 0.173 0.000 2.630 20 Q HA 0.595 4.935 4.340 0.000 0.000 0.295 20 Q C -1.519 174.722 176.000 0.401 0.000 0.944 20 Q CA -1.168 54.721 55.803 0.143 0.000 0.766 20 Q CB 2.181 30.975 28.738 0.094 0.000 1.471 20 Q HN 1.299 nan 8.270 nan 0.000 0.416 21 W N 0.455 121.867 121.300 0.187 0.000 3.031 21 W HA 0.763 5.423 4.660 -0.000 0.000 0.337 21 W C -2.056 174.619 176.519 0.259 0.000 1.187 21 W CA -1.100 56.350 57.345 0.175 0.000 1.166 21 W CB 0.799 30.343 29.460 0.140 0.000 1.437 21 W HN 0.911 nan 8.180 nan 0.000 0.551 22 Y N -0.424 120.105 120.300 0.380 0.000 2.725 22 Y HA 0.606 5.157 4.550 0.000 0.000 0.333 22 Y C -1.071 175.101 175.900 0.454 0.000 1.242 22 Y CA -1.466 56.722 58.100 0.146 0.000 1.059 22 Y CB 0.965 39.421 38.460 -0.008 0.000 1.306 22 Y HN 0.628 nan 8.280 nan 0.000 0.454 23 Q N 0.139 120.237 119.800 0.496 0.000 2.501 23 Q HA 0.798 5.138 4.340 0.000 0.000 0.288 23 Q C -1.376 174.865 176.000 0.401 0.000 1.051 23 Q CA -0.859 55.221 55.803 0.462 0.000 0.788 23 Q CB 3.055 32.005 28.738 0.354 0.000 1.469 23 Q HN 0.940 nan 8.270 nan 0.000 0.416 24 T N -2.388 112.393 114.554 0.378 0.000 2.762 24 T HA 0.435 4.785 4.350 0.000 0.000 0.272 24 T C 1.079 175.880 174.700 0.168 0.000 0.982 24 T CA -0.967 61.286 62.100 0.256 0.000 1.013 24 T CB 0.455 69.504 68.868 0.301 0.000 1.309 24 T HN 0.571 nan 8.240 nan 0.000 0.572 25 L N 0.201 121.494 121.223 0.117 0.000 2.079 25 L HA -0.054 4.286 4.340 0.000 0.000 0.210 25 L C 2.671 179.587 176.870 0.077 0.000 1.081 25 L CA 1.673 56.562 54.840 0.082 0.000 0.752 25 L CB -0.389 41.703 42.059 0.055 0.000 0.896 25 L HN 0.768 nan 8.230 nan 0.000 0.433 26 E N -1.255 118.996 120.200 0.084 0.000 2.389 26 E HA 0.108 4.458 4.350 0.000 0.000 0.199 26 E C 0.085 176.697 176.600 0.020 0.000 0.978 26 E CA 0.112 56.544 56.400 0.052 0.000 0.912 26 E CB 0.693 30.424 29.700 0.052 0.000 0.907 26 E HN 0.479 nan 8.360 nan 0.000 0.494 27 E N 0.341 120.557 120.200 0.026 0.000 2.369 27 E HA 0.441 4.791 4.350 0.000 0.000 0.270 27 E C -1.292 175.207 176.600 -0.169 0.000 0.909 27 E CA -0.715 55.591 56.400 -0.157 0.000 0.775 27 E CB 3.151 32.622 29.700 -0.382 0.000 1.270 27 E HN -0.199 nan 8.360 nan 0.000 0.445 28 V N 2.016 121.731 119.914 -0.332 0.000 2.495 28 V HA 0.446 4.566 4.120 0.000 0.000 0.298 28 V C -1.115 174.664 176.094 -0.525 0.000 1.031 28 V CA -0.716 61.456 62.300 -0.213 0.000 0.871 28 V CB 0.742 32.520 31.823 -0.075 0.000 0.988 28 V HN 0.487 nan 8.190 nan 0.000 0.432 29 F N 4.615 124.461 119.950 -0.173 0.000 2.444 29 F HA 0.677 5.204 4.527 0.000 0.000 0.342 29 F C 0.054 175.726 175.800 -0.214 0.000 1.121 29 F CA -0.672 57.114 58.000 -0.356 0.000 0.997 29 F CB 1.508 39.915 39.000 -0.988 0.000 1.130 29 F HN 0.219 nan 8.300 nan 0.000 0.454 30 I N 2.923 123.538 120.570 0.077 0.000 2.410 30 I HA 0.329 4.499 4.170 0.000 0.000 0.286 30 I C -0.802 175.440 176.117 0.208 0.000 1.009 30 I CA -0.590 60.827 61.300 0.195 0.000 1.111 30 I CB 1.683 39.741 38.000 0.096 0.000 1.262 30 I HN 0.561 nan 8.210 nan 0.000 0.443 31 E N 6.070 126.463 120.200 0.321 0.000 2.092 31 E HA 0.426 4.777 4.350 0.000 0.000 0.271 31 E C -1.113 175.697 176.600 0.350 0.000 0.919 31 E CA -0.580 55.995 56.400 0.292 0.000 0.760 31 E CB 2.492 32.376 29.700 0.307 0.000 1.106 31 E HN 0.286 nan 8.360 nan 0.000 0.408 32 V N 4.146 124.191 119.914 0.218 0.000 2.347 32 V HA 0.103 4.223 4.120 0.000 0.000 0.280 32 V C 0.149 176.339 176.094 0.160 0.000 1.021 32 V CA -0.973 61.450 62.300 0.204 0.000 0.847 32 V CB 1.364 33.130 31.823 -0.096 0.000 0.990 32 V HN 0.593 nan 8.190 nan 0.000 0.444 33 Q N 3.576 123.500 119.800 0.207 0.000 2.313 33 Q HA 0.412 4.752 4.340 0.000 0.000 0.266 33 Q C -0.171 175.884 176.000 0.092 0.000 0.989 33 Q CA 0.041 55.925 55.803 0.135 0.000 0.890 33 Q CB 1.831 30.648 28.738 0.132 0.000 1.200 33 Q HN 0.775 nan 8.270 nan 0.000 0.396 34 V N -0.246 119.704 119.914 0.060 0.000 3.001 34 V HA 0.679 4.799 4.120 0.000 0.000 0.314 34 V C -2.529 173.584 176.094 0.033 0.000 1.099 34 V CA -2.665 59.654 62.300 0.033 0.000 0.989 34 V CB 1.198 33.025 31.823 0.007 0.000 1.040 34 V HN 0.529 nan 8.190 nan 0.000 0.434 35 P HA 0.283 nan 4.420 nan 0.000 0.267 35 P C -2.278 175.035 177.300 0.023 0.000 1.200 35 P CA -0.974 62.140 63.100 0.022 0.000 0.772 35 P CB -0.078 31.631 31.700 0.015 0.000 0.855 36 P HA -0.049 nan 4.420 nan 0.000 0.222 36 P C 1.189 178.503 177.300 0.023 0.000 1.147 36 P CA 1.278 64.393 63.100 0.025 0.000 0.790 36 P CB -0.072 31.641 31.700 0.022 0.000 0.780 37 G N -1.199 107.612 108.800 0.019 0.000 3.088 37 G HA2 -0.015 3.945 3.960 0.000 0.000 0.212 37 G HA3 -0.015 3.945 3.960 0.000 0.000 0.212 37 G C 0.260 175.171 174.900 0.018 0.000 1.173 37 G CA 0.026 45.136 45.100 0.018 0.000 0.779 37 G HN 0.161 nan 8.290 nan 0.000 0.540 38 T N 1.458 116.023 114.554 0.019 0.000 2.928 38 T HA 0.324 4.674 4.350 0.000 0.000 0.305 38 T C 0.421 175.139 174.700 0.030 0.000 1.035 38 T CA 0.303 62.413 62.100 0.016 0.000 1.145 38 T CB 1.019 69.893 68.868 0.010 0.000 0.963 38 T HN 0.270 nan 8.240 nan 0.000 0.545 39 R N 1.156 121.674 120.500 0.031 0.000 2.832 39 R HA 0.639 4.979 4.340 0.000 0.000 0.271 39 R C 1.412 177.756 176.300 0.073 0.000 0.996 39 R CA -0.830 55.300 56.100 0.050 0.000 0.977 39 R CB 0.885 31.209 30.300 0.040 0.000 1.168 39 R HN 0.616 nan 8.270 nan 0.000 0.482 40 A N 1.268 124.159 122.820 0.119 0.000 1.978 40 A HA -0.250 4.070 4.320 0.000 0.000 0.220 40 A C 1.929 179.614 177.584 0.168 0.000 1.170 40 A CA 1.834 54.001 52.037 0.216 0.000 0.636 40 A CB -0.647 18.497 19.000 0.239 0.000 0.810 40 A HN 0.870 nan 8.150 nan 0.000 0.448 41 Q N -0.813 119.047 119.800 0.100 0.000 2.364 41 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 41 Q C 0.261 176.278 176.000 0.029 0.000 0.977 41 Q CA 1.477 57.321 55.803 0.068 0.000 0.885 41 Q CB -0.314 28.452 28.738 0.047 0.000 0.941 41 Q HN 0.525 nan 8.270 nan 0.000 0.464 42 D N 0.447 120.853 120.400 0.010 0.000 2.340 42 D HA 0.097 4.737 4.640 0.000 0.000 0.220 42 D C 0.079 176.328 176.300 -0.085 0.000 1.039 42 D CA 0.218 54.201 54.000 -0.028 0.000 0.866 42 D CB 0.382 41.167 40.800 -0.024 0.000 0.913 42 D HN 0.266 nan 8.370 nan 0.000 0.523 43 I N 1.653 122.147 120.570 -0.128 0.000 2.315 43 I HA 0.178 4.348 4.170 0.000 0.000 0.291 43 I C 0.198 176.129 176.117 -0.310 0.000 1.006 43 I CA -0.405 60.703 61.300 -0.320 0.000 1.265 43 I CB 1.033 38.638 38.000 -0.658 0.000 1.387 43 I HN -0.266 nan 8.210 nan 0.000 0.475 44 Q N 5.116 124.741 119.800 -0.291 0.000 2.348 44 Q HA 0.493 4.833 4.340 0.000 0.000 0.265 44 Q C -0.903 174.908 176.000 -0.316 0.000 0.998 44 Q CA -0.364 55.305 55.803 -0.223 0.000 0.831 44 Q CB 2.543 31.203 28.738 -0.130 0.000 1.251 44 Q HN 0.665 nan 8.270 nan 0.000 0.456 45 C N 2.254 121.357 119.300 -0.329 0.000 2.505 45 C HA 0.805 5.265 4.460 0.000 0.000 0.342 45 C C -0.084 174.841 174.990 -0.108 0.000 1.121 45 C CA -0.256 58.553 59.018 -0.349 0.000 1.306 45 C CB 0.290 27.548 27.740 -0.804 0.000 1.897 45 C HN 0.978 nan 8.230 nan 0.000 0.446 46 G N 5.730 114.493 108.800 -0.062 0.000 2.417 46 G HA2 0.649 4.609 3.960 0.000 0.000 0.320 46 G HA3 0.649 4.609 3.960 0.000 0.000 0.320 46 G C -1.172 173.742 174.900 0.023 0.000 1.204 46 G CA -0.399 44.708 45.100 0.012 0.000 0.923 46 G HN 0.828 nan 8.290 nan 0.000 0.466 47 L N 2.738 123.991 121.223 0.049 0.000 2.366 47 L HA 0.390 4.730 4.340 0.000 0.000 0.266 47 L C 0.092 176.983 176.870 0.035 0.000 1.010 47 L CA -0.495 54.367 54.840 0.037 0.000 0.879 47 L CB 1.293 43.385 42.059 0.054 0.000 1.228 47 L HN 0.484 nan 8.230 nan 0.000 0.439 48 Q N 0.238 120.063 119.800 0.042 0.000 2.252 48 Q HA 0.314 4.654 4.340 0.000 0.000 0.256 48 Q C 0.996 177.011 176.000 0.025 0.000 1.020 48 Q CA -0.512 55.313 55.803 0.037 0.000 0.913 48 Q CB 2.068 30.838 28.738 0.053 0.000 1.286 48 Q HN 0.498 nan 8.270 nan 0.000 0.480 49 S N -0.095 115.613 115.700 0.014 0.000 2.383 49 S HA -0.162 4.308 4.470 0.000 0.000 0.229 49 S C 1.373 175.975 174.600 0.004 0.000 1.030 49 S CA 1.805 60.006 58.200 0.003 0.000 1.002 49 S CB 0.105 63.303 63.200 -0.003 0.000 0.829 49 S HN 0.459 nan 8.310 nan 0.000 0.467 50 R N 0.290 120.805 120.500 0.025 0.000 2.629 50 R HA 0.353 4.693 4.340 0.000 0.000 0.408 50 R C -0.580 175.774 176.300 0.090 0.000 1.057 50 R CA -0.251 55.866 56.100 0.028 0.000 1.119 50 R CB -0.129 30.179 30.300 0.013 0.000 1.403 50 R HN 0.440 nan 8.270 nan 0.000 0.576 51 H N -0.871 118.175 119.070 -0.041 0.000 3.079 51 H HA 0.476 5.032 4.556 0.000 0.000 0.356 51 H C -1.697 173.602 175.328 -0.049 0.000 1.221 51 H CA -0.454 55.568 56.048 -0.044 0.000 1.185 51 H CB 2.090 31.829 29.762 -0.039 0.000 1.882 51 H HN -0.047 nan 8.280 nan 0.000 0.543 52 V N 0.750 120.466 119.914 -0.330 0.000 2.925 52 V HA 0.975 5.095 4.120 0.000 0.000 0.311 52 V C -1.145 174.810 176.094 -0.231 0.000 1.104 52 V CA -0.525 61.664 62.300 -0.186 0.000 0.954 52 V CB 1.438 33.148 31.823 -0.189 0.000 1.022 52 V HN 0.959 nan 8.190 nan 0.000 0.427 53 A N 3.757 126.506 122.820 -0.118 0.000 2.488 53 A HA 0.921 5.241 4.320 0.000 0.000 0.298 53 A C -1.639 175.841 177.584 -0.174 0.000 1.044 53 A CA -0.547 51.420 52.037 -0.117 0.000 0.693 53 A CB 1.813 20.806 19.000 -0.013 0.000 1.272 53 A HN 1.839 nan 8.150 nan 0.000 0.402 54 L N 1.929 123.019 121.223 -0.221 0.000 2.476 54 L HA 0.847 5.187 4.340 0.000 0.000 0.269 54 L C -0.321 176.408 176.870 -0.235 0.000 0.965 54 L CA -0.001 54.674 54.840 -0.275 0.000 0.845 54 L CB 1.615 43.466 42.059 -0.346 0.000 1.259 54 L HN 1.238 nan 8.230 nan 0.000 0.403 55 A N 4.482 127.175 122.820 -0.211 0.000 2.365 55 A HA 0.894 5.214 4.320 0.000 0.000 0.318 55 A C -1.469 176.009 177.584 -0.176 0.000 1.091 55 A CA -0.573 51.366 52.037 -0.163 0.000 0.763 55 A CB 1.836 20.766 19.000 -0.117 0.000 1.248 55 A HN 0.498 nan 8.150 nan 0.000 0.442 56 V N 1.171 121.003 119.914 -0.138 0.000 2.487 56 V HA 0.615 4.736 4.120 0.000 0.000 0.298 56 V C 1.052 177.101 176.094 -0.076 0.000 1.028 56 V CA 0.382 62.610 62.300 -0.119 0.000 0.860 56 V CB 1.125 32.884 31.823 -0.107 0.000 0.991 56 V HN 2.027 nan 8.190 nan 0.000 0.427 57 G N 3.500 112.261 108.800 -0.064 0.000 2.356 57 G HA2 0.041 4.001 3.960 0.000 0.000 0.296 57 G HA3 0.041 4.001 3.960 0.000 0.000 0.296 57 G C 1.232 176.108 174.900 -0.039 0.000 1.022 57 G CA 0.867 45.943 45.100 -0.041 0.000 0.961 57 G HN 2.366 nan 8.290 nan 0.000 0.510 58 G N -1.173 107.597 108.800 -0.049 0.000 2.184 58 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 58 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 58 G C 0.527 175.402 174.900 -0.042 0.000 0.975 58 G CA 1.280 46.354 45.100 -0.043 0.000 0.642 58 G HN 1.360 nan 8.290 nan 0.000 0.536 59 R N 1.177 121.649 120.500 -0.047 0.000 2.207 59 R HA 0.438 4.778 4.340 0.000 0.000 0.334 59 R C 0.198 176.461 176.300 -0.062 0.000 1.013 59 R CA -0.487 55.588 56.100 -0.042 0.000 0.858 59 R CB 0.420 30.702 30.300 -0.031 0.000 1.094 59 R HN 0.398 nan 8.270 nan 0.000 0.457 60 E N 5.314 125.481 120.200 -0.055 0.000 2.351 60 E HA -0.019 4.331 4.350 0.000 0.000 0.266 60 E C 0.452 177.003 176.600 -0.082 0.000 1.031 60 E CA -0.254 56.102 56.400 -0.074 0.000 0.911 60 E CB 0.626 30.296 29.700 -0.051 0.000 0.986 60 E HN 0.587 nan 8.360 nan 0.000 0.446 61 I N 4.669 125.150 120.570 -0.148 0.000 2.947 61 I HA 0.084 4.254 4.170 0.000 0.000 0.263 61 I C 0.796 176.736 176.117 -0.296 0.000 1.130 61 I CA 0.543 61.722 61.300 -0.201 0.000 1.448 61 I CB -0.711 37.107 38.000 -0.303 0.000 1.222 61 I HN 0.540 nan 8.210 nan 0.000 0.453 62 L N -0.282 120.729 121.223 -0.354 0.000 2.434 62 L HA 0.700 5.040 4.340 0.000 0.000 0.260 62 L C -0.831 175.910 176.870 -0.214 0.000 0.983 62 L CA -0.474 54.181 54.840 -0.308 0.000 0.820 62 L CB 2.715 44.442 42.059 -0.553 0.000 1.361 62 L HN 0.016 nan 8.230 nan 0.000 0.410 63 K N 2.446 122.757 120.400 -0.147 0.000 2.579 63 K HA 0.728 5.048 4.320 0.000 0.000 0.257 63 K C -1.095 175.404 176.600 -0.168 0.000 0.950 63 K CA 0.053 56.252 56.287 -0.147 0.000 0.862 63 K CB 1.884 34.354 32.500 -0.051 0.000 1.317 63 K HN 1.248 nan 8.250 nan 0.000 0.436 64 G N 2.406 110.962 108.800 -0.408 0.000 2.313 64 G HA2 0.120 4.080 3.960 0.000 0.000 0.296 64 G HA3 0.120 4.080 3.960 0.000 0.000 0.296 64 G C -1.943 172.593 174.900 -0.607 0.000 1.356 64 G CA -1.001 43.893 45.100 -0.343 0.000 0.833 64 G HN 0.443 nan 8.290 nan 0.000 0.552 65 K N 0.325 120.619 120.400 -0.176 0.000 2.322 65 K HA 0.504 4.824 4.320 0.000 0.000 0.283 65 K C 0.436 176.982 176.600 -0.090 0.000 1.042 65 K CA -0.469 55.790 56.287 -0.047 0.000 0.958 65 K CB 0.392 32.925 32.500 0.055 0.000 0.984 65 K HN 0.382 nan 8.250 nan 0.000 0.473 66 L N 4.698 125.872 121.223 -0.083 0.000 2.467 66 L HA 0.025 4.365 4.340 0.000 0.000 0.270 66 L C 1.428 178.291 176.870 -0.012 0.000 1.205 66 L CA -0.155 54.646 54.840 -0.064 0.000 0.828 66 L CB 0.163 42.187 42.059 -0.057 0.000 1.101 66 L HN 0.776 nan 8.230 nan 0.000 0.479 67 F N 0.672 120.541 119.950 -0.134 0.000 2.154 67 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 67 F C 0.954 176.718 175.800 -0.059 0.000 1.087 67 F CA 1.630 59.572 58.000 -0.098 0.000 1.274 67 F CB 0.146 39.069 39.000 -0.127 0.000 1.009 67 F HN 0.566 nan 8.300 nan 0.000 0.485 68 D N -1.589 118.787 120.400 -0.041 0.000 2.692 68 D HA 0.203 4.843 4.640 0.000 0.000 0.303 68 D C -1.186 175.097 176.300 -0.027 0.000 1.278 68 D CA 0.077 54.018 54.000 -0.098 0.000 0.852 68 D CB 1.628 42.406 40.800 -0.037 0.000 1.375 68 D HN 0.014 nan 8.370 nan 0.000 0.453 69 S N -0.599 115.083 115.700 -0.031 0.000 2.601 69 S HA 0.754 5.224 4.470 0.000 0.000 0.271 69 S C 0.093 174.686 174.600 -0.011 0.000 1.305 69 S CA -0.271 57.916 58.200 -0.022 0.000 1.022 69 S CB 1.176 64.361 63.200 -0.025 0.000 0.940 69 S HN 0.524 nan 8.310 nan 0.000 0.525 70 T N -1.205 113.340 114.554 -0.015 0.000 2.901 70 T HA 0.596 4.946 4.350 0.000 0.000 0.293 70 T C -0.276 174.414 174.700 -0.017 0.000 1.084 70 T CA -1.015 61.074 62.100 -0.019 0.000 1.008 70 T CB 0.570 69.419 68.868 -0.031 0.000 1.170 70 T HN 0.614 nan 8.240 nan 0.000 0.509 71 I N 2.472 123.030 120.570 -0.019 0.000 2.311 71 I HA 0.291 4.461 4.170 0.000 0.000 0.297 71 I C 1.870 177.977 176.117 -0.015 0.000 1.131 71 I CA -0.682 60.609 61.300 -0.015 0.000 1.289 71 I CB 0.401 38.392 38.000 -0.015 0.000 1.446 71 I HN 0.976 nan 8.210 nan 0.000 0.524 72 A N 4.753 127.567 122.820 -0.010 0.000 1.927 72 A HA -0.237 4.083 4.320 0.000 0.000 0.220 72 A C 1.752 179.333 177.584 -0.004 0.000 1.185 72 A CA 1.940 53.974 52.037 -0.004 0.000 0.639 72 A CB -0.309 18.691 19.000 0.001 0.000 0.820 72 A HN 0.682 nan 8.150 nan 0.000 0.451 73 D N -0.752 119.644 120.400 -0.007 0.000 2.347 73 D HA 0.001 4.641 4.640 0.000 0.000 0.213 73 D C 1.489 177.780 176.300 -0.015 0.000 0.985 73 D CA 0.669 54.663 54.000 -0.009 0.000 0.879 73 D CB -0.146 40.649 40.800 -0.009 0.000 0.919 73 D HN 0.678 nan 8.370 nan 0.000 0.526 74 E N 0.363 120.552 120.200 -0.018 0.000 2.474 74 E HA 0.134 4.484 4.350 0.000 0.000 0.194 74 E C 1.098 177.679 176.600 -0.031 0.000 1.041 74 E CA -0.220 56.165 56.400 -0.025 0.000 0.874 74 E CB 0.552 30.237 29.700 -0.026 0.000 0.914 74 E HN 0.042 nan 8.360 nan 0.000 0.498 75 G N 1.951 110.737 108.800 -0.024 0.000 2.398 75 G HA2 0.197 4.157 3.960 0.000 0.000 0.246 75 G HA3 0.197 4.157 3.960 0.000 0.000 0.246 75 G C 0.049 174.944 174.900 -0.008 0.000 1.289 75 G CA 0.042 45.131 45.100 -0.019 0.000 0.869 75 G HN 0.056 nan 8.290 nan 0.000 0.543 76 T N -0.101 114.450 114.554 -0.004 0.000 2.900 76 T HA 0.735 5.085 4.350 0.000 0.000 0.295 76 T C -0.664 174.090 174.700 0.090 0.000 1.044 76 T CA -1.036 61.054 62.100 -0.016 0.000 0.995 76 T CB 1.955 70.793 68.868 -0.050 0.000 1.072 76 T HN 0.990 nan 8.240 nan 0.000 0.473 77 W N 1.500 122.786 121.300 -0.023 0.000 3.022 77 W HA 0.662 5.322 4.660 0.000 0.000 0.335 77 W C -1.511 175.005 176.519 -0.005 0.000 1.133 77 W CA -1.128 56.205 57.345 -0.019 0.000 1.219 77 W CB 1.269 30.709 29.460 -0.033 0.000 1.409 77 W HN 1.033 nan 8.180 nan 0.000 0.507 78 T N 1.165 115.893 114.554 0.291 0.000 2.909 78 T HA 0.533 4.883 4.350 0.000 0.000 0.299 78 T C -1.631 173.270 174.700 0.334 0.000 1.073 78 T CA -0.777 61.416 62.100 0.155 0.000 0.999 78 T CB 2.234 71.122 68.868 0.033 0.000 1.098 78 T HN 0.516 nan 8.240 nan 0.000 0.477 79 L N 2.581 123.992 121.223 0.313 0.000 2.264 79 L HA 0.562 4.902 4.340 0.000 0.000 0.289 79 L C -0.470 176.483 176.870 0.139 0.000 1.044 79 L CA -0.040 54.945 54.840 0.241 0.000 0.807 79 L CB 0.505 42.720 42.059 0.261 0.000 1.192 79 L HN 0.696 nan 8.230 nan 0.000 0.425 80 E N 3.788 124.058 120.200 0.116 0.000 2.187 80 E HA 0.274 4.624 4.350 0.000 0.000 0.268 80 E C -1.208 175.435 176.600 0.072 0.000 0.896 80 E CA -0.715 55.737 56.400 0.087 0.000 0.766 80 E CB 1.771 31.525 29.700 0.090 0.000 1.142 80 E HN 0.503 nan 8.360 nan 0.000 0.408 81 D N 2.074 122.509 120.400 0.057 0.000 2.343 81 D HA 0.130 4.770 4.640 0.000 0.000 0.255 81 D C 0.142 176.468 176.300 0.044 0.000 1.187 81 D CA -0.096 53.932 54.000 0.047 0.000 0.875 81 D CB 0.716 41.539 40.800 0.038 0.000 1.136 81 D HN 0.004 nan 8.370 nan 0.000 0.469 82 R N 2.309 122.834 120.500 0.042 0.000 2.727 82 R HA 0.130 4.470 4.340 0.000 0.000 0.410 82 R C 0.408 176.725 176.300 0.028 0.000 1.101 82 R CA -0.486 55.637 56.100 0.038 0.000 1.045 82 R CB -0.082 30.247 30.300 0.048 0.000 1.380 82 R HN 0.348 nan 8.270 nan 0.000 0.587 86 R N 4.636 125.123 120.500 -0.022 0.000 2.338 86 R HA 0.798 5.138 4.340 0.000 0.000 0.317 86 R C -1.253 175.028 176.300 -0.032 0.000 0.968 86 R CA -0.520 55.562 56.100 -0.031 0.000 0.849 86 R CB 1.197 31.480 30.300 -0.028 0.000 1.128 86 R HN 0.715 nan 8.270 nan 0.000 0.448 87 I N 5.114 125.660 120.570 -0.040 0.000 2.362 87 I HA 0.277 4.447 4.170 0.000 0.000 0.289 87 I C -0.742 175.344 176.117 -0.052 0.000 0.994 87 I CA -0.994 60.284 61.300 -0.038 0.000 1.158 87 I CB 2.075 40.055 38.000 -0.033 0.000 1.315 87 I HN 0.302 nan 8.210 nan 0.000 0.451 88 V N 7.504 127.389 119.914 -0.049 0.000 2.378 88 V HA 0.455 4.575 4.120 0.000 0.000 0.288 88 V C -0.037 176.021 176.094 -0.060 0.000 1.016 88 V CA -0.528 61.733 62.300 -0.065 0.000 0.840 88 V CB 1.458 33.247 31.823 -0.057 0.000 0.994 88 V HN 0.485 nan 8.190 nan 0.000 0.431 89 L N 3.602 124.773 121.223 -0.086 0.000 2.325 89 L HA 0.627 4.967 4.340 0.000 0.000 0.278 89 L C 0.220 177.033 176.870 -0.095 0.000 1.023 89 L CA -0.384 54.413 54.840 -0.072 0.000 0.811 89 L CB 2.180 44.197 42.059 -0.071 0.000 1.249 89 L HN 0.510 nan 8.230 nan 0.000 0.431 90 T N 1.893 116.416 114.554 -0.050 0.000 2.749 90 T HA 0.267 4.617 4.350 0.000 0.000 0.287 90 T C -0.078 174.614 174.700 -0.014 0.000 0.970 90 T CA -0.700 61.372 62.100 -0.046 0.000 0.980 90 T CB 0.818 69.672 68.868 -0.023 0.000 0.924 90 T HN 0.376 nan 8.240 nan 0.000 0.456 91 K N 2.240 122.620 120.400 -0.033 0.000 2.401 91 K HA 0.134 4.454 4.320 0.000 0.000 0.278 91 K C 1.301 177.950 176.600 0.081 0.000 1.018 91 K CA -0.218 56.103 56.287 0.057 0.000 0.981 91 K CB 0.523 33.041 32.500 0.030 0.000 0.933 91 K HN 0.509 nan 8.250 nan 0.000 0.477 92 T N 2.639 117.267 114.554 0.123 0.000 2.708 92 T HA -0.126 4.224 4.350 0.000 0.000 0.266 92 T C 0.224 174.968 174.700 0.073 0.000 1.037 92 T CA 1.349 63.499 62.100 0.083 0.000 1.146 92 T CB 0.064 68.981 68.868 0.082 0.000 0.865 92 T HN 0.413 nan 8.240 nan 0.000 0.435 93 K N 1.255 121.716 120.400 0.103 0.000 2.265 93 K HA 0.432 4.752 4.320 0.000 0.000 0.267 93 K C 0.056 176.711 176.600 0.091 0.000 0.994 93 K CA -0.242 56.097 56.287 0.085 0.000 0.860 93 K CB 1.424 33.975 32.500 0.086 0.000 1.099 93 K HN 0.010 nan 8.250 nan 0.000 0.448 94 R N 1.612 122.144 120.500 0.053 0.000 2.700 94 R HA 0.138 4.478 4.340 0.000 0.000 0.377 94 R C -0.672 175.644 176.300 0.027 0.000 1.130 94 R CA -0.320 55.799 56.100 0.032 0.000 1.055 94 R CB 0.401 30.708 30.300 0.012 0.000 1.387 94 R HN 0.579 nan 8.270 nan 0.000 0.580 95 D N 0.090 120.513 120.400 0.039 0.000 2.312 95 D HA 0.132 4.772 4.640 0.000 0.000 0.248 95 D C 1.036 177.358 176.300 0.036 0.000 1.086 95 D CA -0.127 53.892 54.000 0.032 0.000 0.948 95 D CB 1.397 42.217 40.800 0.032 0.000 1.162 95 D HN 0.059 nan 8.370 nan 0.000 0.446 96 A N 1.231 124.069 122.820 0.030 0.000 2.024 96 A HA -0.124 4.196 4.320 0.000 0.000 0.220 96 A C 1.856 179.461 177.584 0.035 0.000 1.164 96 A CA 1.922 53.977 52.037 0.030 0.000 0.643 96 A CB -0.476 18.542 19.000 0.029 0.000 0.806 96 A HN 0.581 nan 8.150 nan 0.000 0.451 97 A N -0.345 122.496 122.820 0.035 0.000 2.209 97 A HA -0.008 4.312 4.320 0.000 0.000 0.212 97 A C 0.921 178.538 177.584 0.055 0.000 1.158 97 A CA 0.853 52.910 52.037 0.035 0.000 0.742 97 A CB -0.591 18.423 19.000 0.024 0.000 0.790 97 A HN 0.648 nan 8.150 nan 0.000 0.472 98 N N -0.502 118.247 118.700 0.082 0.000 2.714 98 N HA 0.221 4.961 4.740 0.000 0.000 0.298 98 N C -0.692 174.953 175.510 0.226 0.000 1.298 98 N CA -0.213 52.926 53.050 0.148 0.000 1.007 98 N CB 0.441 39.022 38.487 0.158 0.000 1.318 98 N HN 0.321 nan 8.380 nan 0.000 0.516 99 C N 1.646 121.044 119.300 0.164 0.000 2.464 99 C HA 0.269 4.729 4.460 0.000 0.000 0.370 99 C C 0.006 175.163 174.990 0.278 0.000 1.267 99 C CA -0.929 58.190 59.018 0.169 0.000 1.781 99 C CB -1.151 26.637 27.740 0.082 0.000 2.431 99 C HN 0.497 nan 8.230 nan 0.000 0.556 100 W N 4.692 125.984 121.300 -0.012 0.000 2.238 100 W HA 0.304 4.964 4.660 0.000 0.000 0.321 100 W C 1.594 178.108 176.519 -0.010 0.000 1.293 100 W CA -0.296 57.044 57.345 -0.009 0.000 1.204 100 W CB 0.341 29.799 29.460 -0.004 0.000 1.167 100 W HN 0.808 nan 8.180 nan 0.000 0.553 101 T N -1.578 113.066 114.554 0.149 0.000 3.022 101 T HA 0.210 4.560 4.350 0.000 0.000 0.250 101 T C 0.454 175.205 174.700 0.085 0.000 1.060 101 T CA 0.372 62.522 62.100 0.082 0.000 1.013 101 T CB -0.040 68.840 68.868 0.020 0.000 0.982 101 T HN 0.265 nan 8.240 nan 0.000 0.508 102 S N -0.117 115.653 115.700 0.116 0.000 2.607 102 S HA 0.623 5.094 4.470 0.000 0.000 0.273 102 S C 0.259 175.001 174.600 0.235 0.000 1.148 102 S CA -0.909 57.372 58.200 0.135 0.000 0.833 102 S CB 1.697 64.936 63.200 0.065 0.000 1.130 102 S HN 0.022 nan 8.310 nan 0.000 0.470 103 L N 0.930 122.317 121.223 0.272 0.000 2.023 103 L HA 0.455 4.796 4.340 0.000 0.000 0.205 103 L C 0.128 177.173 176.870 0.291 0.000 1.073 103 L CA 1.578 56.629 54.840 0.351 0.000 0.745 103 L CB -0.635 41.581 42.059 0.262 0.000 0.900 103 L HN 0.732 nan 8.230 nan 0.000 0.435 104 L N -0.648 120.705 121.223 0.217 0.000 2.322 104 L HA 0.256 4.596 4.340 0.000 0.000 0.269 104 L C 1.436 178.307 176.870 0.001 0.000 1.012 104 L CA -0.428 54.478 54.840 0.110 0.000 0.815 104 L CB 1.314 43.461 42.059 0.147 0.000 1.295 104 L HN 0.093 nan 8.230 nan 0.000 0.438 105 E N 0.625 120.792 120.200 -0.054 0.000 2.136 105 E HA -0.228 4.122 4.350 0.000 0.000 0.202 105 E C 0.415 176.976 176.600 -0.064 0.000 1.019 105 E CA 1.980 58.330 56.400 -0.083 0.000 0.819 105 E CB 0.198 29.850 29.700 -0.079 0.000 0.739 105 E HN 0.642 nan 8.360 nan 0.000 0.458 106 S N -0.470 115.196 115.700 -0.057 0.000 2.902 106 S HA 0.295 4.765 4.470 0.000 0.000 0.250 106 S C -0.658 173.871 174.600 -0.118 0.000 1.046 106 S CA -0.485 57.670 58.200 -0.074 0.000 1.069 106 S CB 1.114 64.274 63.200 -0.067 0.000 0.967 106 S HN 0.229 nan 8.310 nan 0.000 0.530 107 E N 0.300 120.419 120.200 -0.135 0.000 2.388 107 E HA 0.372 4.722 4.350 0.000 0.000 0.280 107 E C -1.478 174.986 176.600 -0.227 0.000 1.019 107 E CA -0.821 55.374 56.400 -0.342 0.000 0.806 107 E CB 0.841 30.206 29.700 -0.560 0.000 1.246 107 E HN 0.168 nan 8.360 nan 0.000 0.443 108 Y N -1.224 119.086 120.300 0.017 0.000 3.178 108 Y HA -0.221 4.329 4.550 0.000 0.000 0.200 108 Y C -0.324 175.594 175.900 0.029 0.000 1.427 108 Y CA 0.536 58.650 58.100 0.024 0.000 1.250 108 Y CB -2.239 36.241 38.460 0.034 0.000 1.421 108 Y HN 0.503 nan 8.280 nan 0.000 0.506 109 A N 0.240 123.115 122.820 0.091 0.000 2.354 109 A HA 0.825 5.145 4.320 0.000 0.000 0.269 109 A C 0.666 178.293 177.584 0.070 0.000 1.109 109 A CA -0.041 52.034 52.037 0.064 0.000 0.800 109 A CB 0.562 19.572 19.000 0.016 0.000 1.045 109 A HN 1.162 nan 8.150 nan 0.000 0.489 110 A N 2.399 125.257 122.820 0.063 0.000 2.327 110 A HA 0.538 4.858 4.320 0.000 0.000 0.283 110 A C 0.198 177.801 177.584 0.032 0.000 1.127 110 A CA -0.173 51.896 52.037 0.052 0.000 0.810 110 A CB -0.031 18.999 19.000 0.050 0.000 1.066 110 A HN 1.015 nan 8.150 nan 0.000 0.492 111 D N 2.070 122.496 120.400 0.042 0.000 2.361 111 D HA 0.234 4.874 4.640 0.000 0.000 0.239 111 D C -2.092 174.207 176.300 -0.001 0.000 1.200 111 D CA -1.336 52.686 54.000 0.036 0.000 0.915 111 D CB 0.113 40.963 40.800 0.083 0.000 1.170 111 D HN 0.145 nan 8.370 nan 0.000 0.444 112 P HA -0.089 nan 4.420 nan 0.000 0.218 112 P C 0.846 177.939 177.300 -0.345 0.000 1.148 112 P CA 1.311 64.258 63.100 -0.254 0.000 0.822 112 P CB -0.033 31.433 31.700 -0.391 0.000 0.784 113 W N -0.946 120.353 121.300 -0.002 0.000 2.409 113 W HA -0.087 4.573 4.660 -0.000 0.000 0.299 113 W C 2.265 178.778 176.519 -0.009 0.000 1.203 113 W CA 0.389 57.731 57.345 -0.006 0.000 1.298 113 W CB -1.259 28.198 29.460 -0.005 0.000 1.127 113 W HN -0.296 nan 8.180 nan 0.000 0.528 114 V N 0.622 120.649 119.914 0.189 0.000 2.343 114 V HA -0.346 3.774 4.120 0.000 0.000 0.247 114 V C 2.122 178.246 176.094 0.049 0.000 1.051 114 V CA 2.011 64.369 62.300 0.097 0.000 1.036 114 V CB -1.105 30.759 31.823 0.067 0.000 0.654 114 V HN 0.268 nan 8.190 nan 0.000 0.451 115 Q N -0.262 119.548 119.800 0.017 0.000 2.096 115 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 115 Q C 2.103 178.094 176.000 -0.015 0.000 0.982 115 Q CA 2.203 58.001 55.803 -0.008 0.000 0.850 115 Q CB -0.314 28.399 28.738 -0.042 0.000 0.901 115 Q HN 0.733 nan 8.270 nan 0.000 0.422 116 D N 0.098 120.479 120.400 -0.031 0.000 2.117 116 D HA -0.115 4.525 4.640 0.000 0.000 0.197 116 D C 0.480 176.800 176.300 0.032 0.000 0.987 116 D CA 0.716 54.707 54.000 -0.015 0.000 0.829 116 D CB 0.231 41.015 40.800 -0.025 0.000 0.961 116 D HN 0.175 nan 8.370 nan 0.000 0.460 120 R N 0.677 121.173 120.500 -0.007 0.000 2.105 120 R HA -0.118 4.222 4.340 0.000 0.000 0.239 120 R C 1.659 177.947 176.300 -0.019 0.000 1.135 120 R CA 1.645 57.736 56.100 -0.016 0.000 0.967 120 R CB -0.055 30.239 30.300 -0.009 0.000 0.861 120 R HN 0.009 nan 8.270 nan 0.000 0.442 121 K N 1.269 121.659 120.400 -0.017 0.000 2.025 121 K HA -0.063 4.257 4.320 0.000 0.000 0.207 121 K C 1.899 178.492 176.600 -0.012 0.000 1.049 121 K CA 1.266 57.541 56.287 -0.020 0.000 0.933 121 K CB -0.349 32.133 32.500 -0.030 0.000 0.714 121 K HN 0.087 nan 8.250 nan 0.000 0.438 122 L N 0.225 121.442 121.223 -0.010 0.000 2.042 122 L HA -0.212 4.128 4.340 0.000 0.000 0.210 122 L C 2.192 179.070 176.870 0.014 0.000 1.076 122 L CA 1.907 56.745 54.840 -0.003 0.000 0.749 122 L CB -0.874 41.185 42.059 -0.000 0.000 0.893 122 L HN 0.296 nan 8.230 nan 0.000 0.432 123 T N 0.234 114.795 114.554 0.011 0.000 2.746 123 T HA -0.202 4.148 4.350 0.000 0.000 0.267 123 T C 1.829 176.557 174.700 0.047 0.000 1.039 123 T CA 1.343 63.455 62.100 0.020 0.000 1.142 123 T CB -0.248 68.613 68.868 -0.013 0.000 0.866 123 T HN 0.119 nan 8.240 nan 0.000 0.444 124 L N 1.236 122.471 121.223 0.021 0.000 2.046 124 L HA -0.028 4.312 4.340 0.000 0.000 0.208 124 L C 2.324 179.250 176.870 0.093 0.000 1.077 124 L CA 1.792 56.663 54.840 0.052 0.000 0.747 124 L CB -0.583 41.481 42.059 0.009 0.000 0.896 124 L HN 0.253 nan 8.230 nan 0.000 0.432 125 E N -0.743 119.486 120.200 0.048 0.000 2.085 125 E HA -0.294 4.056 4.350 0.000 0.000 0.194 125 E C 2.312 178.941 176.600 0.050 0.000 0.994 125 E CA 1.434 57.855 56.400 0.036 0.000 0.801 125 E CB -0.190 29.513 29.700 0.006 0.000 0.743 125 E HN 0.441 nan 8.360 nan 0.000 0.453 126 R N 0.086 120.623 120.500 0.062 0.000 2.075 126 R HA -0.154 4.186 4.340 0.000 0.000 0.232 126 R C 2.188 178.539 176.300 0.086 0.000 1.126 126 R CA 1.142 57.279 56.100 0.060 0.000 0.963 126 R CB -0.347 29.989 30.300 0.060 0.000 0.858 126 R HN 0.126 nan 8.270 nan 0.000 0.435 127 F N 1.851 121.783 119.950 -0.030 0.000 2.126 127 F HA -0.220 4.307 4.527 0.000 0.000 0.299 127 F C 2.224 178.002 175.800 -0.037 0.000 1.096 127 F CA 1.952 59.925 58.000 -0.044 0.000 1.255 127 F CB -0.153 38.812 39.000 -0.059 0.000 0.997 127 F HN 0.135 nan 8.300 nan 0.000 0.479 128 Q N -0.120 119.729 119.800 0.082 0.000 2.050 128 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 128 Q C 2.332 178.309 176.000 -0.038 0.000 0.980 128 Q CA 1.808 57.619 55.803 0.013 0.000 0.840 128 Q CB -0.345 28.429 28.738 0.061 0.000 0.898 128 Q HN 0.369 nan 8.270 nan 0.000 0.424 129 K N 0.971 121.358 120.400 -0.022 0.000 2.103 129 K HA -0.199 4.121 4.320 0.000 0.000 0.207 129 K C 1.443 178.009 176.600 -0.056 0.000 1.048 129 K CA 1.377 57.647 56.287 -0.028 0.000 0.930 129 K CB 0.128 32.619 32.500 -0.014 0.000 0.716 129 K HN 0.224 nan 8.250 nan 0.000 0.444 130 E N -0.229 119.911 120.200 -0.100 0.000 2.435 130 E HA -0.010 4.340 4.350 0.000 0.000 0.195 130 E C -0.087 176.414 176.600 -0.164 0.000 1.029 130 E CA 0.237 56.563 56.400 -0.124 0.000 0.865 130 E CB 0.280 29.895 29.700 -0.141 0.000 0.833 130 E HN 0.251 nan 8.360 nan 0.000 0.510 131 N N 1.173 119.749 118.700 -0.207 0.000 2.757 131 N HA 0.094 4.834 4.740 0.000 0.000 0.296 131 N C -2.181 173.340 175.510 0.019 0.000 1.874 131 N CA -0.793 52.175 53.050 -0.137 0.000 0.885 131 N CB 1.194 39.429 38.487 -0.419 0.000 1.242 131 N HN 0.074 nan 8.380 nan 0.000 0.488 132 P HA -0.063 nan 4.420 nan 0.000 0.225 132 P C 1.447 178.772 177.300 0.042 0.000 1.148 132 P CA 0.807 63.921 63.100 0.024 0.000 0.779 132 P CB 0.238 31.938 31.700 0.001 0.000 0.780 133 G N -1.085 107.747 108.800 0.053 0.000 2.471 133 G HA2 -0.107 3.853 3.960 0.000 0.000 0.219 133 G HA3 -0.107 3.853 3.960 0.000 0.000 0.219 133 G C 0.319 175.155 174.900 -0.106 0.000 1.125 133 G CA -0.003 45.070 45.100 -0.044 0.000 0.775 133 G HN 0.167 nan 8.290 nan 0.000 0.548 134 F N 0.895 120.824 119.950 -0.034 0.000 2.384 134 F HA 0.455 4.982 4.527 0.000 0.000 0.338 134 F C 0.716 176.518 175.800 0.004 0.000 1.103 134 F CA -0.419 57.575 58.000 -0.009 0.000 1.157 134 F CB 0.896 39.896 39.000 -0.001 0.000 1.167 134 F HN 0.035 nan 8.300 nan 0.000 0.529 135 D N 2.533 123.030 120.400 0.161 0.000 2.317 135 D HA 0.610 5.250 4.640 0.000 0.000 0.234 135 D C -0.371 176.005 176.300 0.127 0.000 1.112 135 D CA -0.187 53.876 54.000 0.104 0.000 0.840 135 D CB -0.004 40.827 40.800 0.053 0.000 1.078 135 D HN 0.532 nan 8.370 nan 0.000 0.486 136 F N 0.000 120.013 119.950 0.105 0.000 2.286 136 F HA 0.000 4.527 4.527 0.000 0.000 0.279 136 F CA 0.000 58.055 58.000 0.092 0.000 1.383 136 F CB 0.000 39.060 39.000 0.100 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574