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 1goc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQAITG WIHNWKKRGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 2.388 123.620 121.223 0.015 0.000 2.869 2 L HA 0.142 4.451 4.340 -0.052 0.000 0.259 2 L C 0.020 176.898 176.870 0.013 0.000 1.162 2 L CA 0.753 55.601 54.840 0.013 0.000 0.975 2 L CB -2.684 39.380 42.059 0.008 0.000 1.217 2 L HN 0.279 nan 8.230 nan 0.000 0.418 3 K N 0.691 121.102 120.400 0.019 0.000 2.298 3 K HA 0.149 4.438 4.320 -0.052 0.000 0.280 3 K C 0.251 176.867 176.600 0.026 0.000 1.032 3 K CA -0.072 56.227 56.287 0.021 0.000 0.958 3 K CB 0.474 32.993 32.500 0.031 0.000 0.978 3 K HN 0.067 nan 8.250 nan 0.000 0.472 4 Q N 1.243 121.047 119.800 0.005 0.000 2.352 4 Q HA 0.156 4.465 4.340 -0.052 0.000 0.260 4 Q C -0.552 175.447 176.000 -0.002 0.000 0.976 4 Q CA -0.041 55.756 55.803 -0.010 0.000 0.881 4 Q CB 0.969 29.673 28.738 -0.056 0.000 1.235 4 Q HN 0.379 nan 8.270 nan 0.000 0.419 5 V N 3.263 123.187 119.914 0.016 0.000 2.788 5 V HA -0.081 4.008 4.120 -0.052 0.000 0.307 5 V C 0.096 176.119 176.094 -0.118 0.000 1.069 5 V CA 0.664 62.970 62.300 0.010 0.000 1.173 5 V CB 0.578 32.416 31.823 0.025 0.000 0.925 5 V HN 0.715 nan 8.190 nan 0.000 0.492 6 E N 4.810 124.925 120.200 -0.141 0.000 2.171 6 E HA 0.603 4.922 4.350 -0.052 0.000 0.271 6 E C -1.007 175.366 176.600 -0.378 0.000 0.916 6 E CA -0.467 55.759 56.400 -0.290 0.000 0.774 6 E CB 2.119 31.725 29.700 -0.157 0.000 1.128 6 E HN 0.508 nan 8.360 nan 0.000 0.403 7 I N 3.321 123.528 120.570 -0.606 0.000 2.545 7 I HA 0.438 4.577 4.170 -0.052 0.000 0.292 7 I C -1.032 174.718 176.117 -0.613 0.000 1.040 7 I CA -0.796 60.252 61.300 -0.421 0.000 1.068 7 I CB 1.122 38.933 38.000 -0.315 0.000 1.251 7 I HN 0.411 nan 8.210 nan 0.000 0.424 8 F N 2.866 122.797 119.950 -0.032 0.000 2.547 8 F HA 0.638 5.133 4.527 -0.053 0.000 0.316 8 F C 0.192 176.010 175.800 0.030 0.000 1.121 8 F CA -0.709 57.293 58.000 0.004 0.000 0.911 8 F CB 2.375 41.380 39.000 0.008 0.000 1.179 8 F HN 0.374 nan 8.300 nan 0.000 0.443 9 T N -1.298 113.378 114.554 0.203 0.000 2.896 9 T HA 0.747 5.066 4.350 -0.052 0.000 0.297 9 T C -1.871 172.932 174.700 0.172 0.000 1.108 9 T CA -0.649 61.548 62.100 0.161 0.000 1.004 9 T CB 2.676 71.601 68.868 0.095 0.000 1.159 9 T HN 0.512 nan 8.240 nan 0.000 0.499 10 D N -1.023 119.480 120.400 0.171 0.000 2.803 10 D HA 0.639 5.248 4.640 -0.052 0.000 0.218 10 D C -0.806 175.603 176.300 0.181 0.000 1.245 10 D CA 0.022 54.123 54.000 0.169 0.000 0.821 10 D CB 2.065 42.962 40.800 0.162 0.000 1.626 10 D HN 1.103 nan 8.370 nan 0.000 0.487 11 G N 0.371 109.263 108.800 0.154 0.000 2.706 11 G HA2 0.679 4.608 3.960 -0.052 0.000 0.297 11 G HA3 0.679 4.608 3.960 -0.052 0.000 0.297 11 G C -1.162 173.798 174.900 0.101 0.000 1.403 11 G CA -0.356 44.835 45.100 0.151 0.000 0.954 11 G HN 0.716 nan 8.290 nan 0.000 0.500 12 S N -1.314 114.435 115.700 0.081 0.000 2.636 12 S HA 0.767 5.206 4.470 -0.052 0.000 0.268 12 S C -1.180 173.434 174.600 0.024 0.000 1.159 12 S CA -0.803 57.424 58.200 0.046 0.000 0.815 12 S CB 1.559 64.789 63.200 0.051 0.000 1.130 12 S HN 1.066 nan 8.310 nan 0.000 0.471 13 C N 0.610 119.913 119.300 0.004 0.000 2.889 13 C HA 0.709 5.138 4.460 -0.052 0.000 0.307 13 C C -1.102 173.884 174.990 -0.008 0.000 1.251 13 C CA -0.760 58.250 59.018 -0.013 0.000 1.593 13 C CB 1.112 28.826 27.740 -0.043 0.000 2.104 13 C HN 0.821 nan 8.230 nan 0.000 0.476 14 L N 3.363 124.579 121.223 -0.011 0.000 2.353 14 L HA 0.623 4.932 4.340 -0.052 0.000 0.269 14 L C 0.747 177.609 176.870 -0.014 0.000 1.085 14 L CA 0.674 55.509 54.840 -0.008 0.000 0.938 14 L CB -0.493 41.563 42.059 -0.006 0.000 1.312 14 L HN 1.069 nan 8.230 nan 0.000 0.429 15 G N 1.726 110.517 108.800 -0.014 0.000 2.895 15 G HA2 -0.183 3.747 3.960 -0.052 0.000 0.686 15 G HA3 -0.183 3.747 3.960 -0.052 0.000 0.686 15 G C -0.857 174.025 174.900 -0.029 0.000 1.108 15 G CA -0.951 44.140 45.100 -0.015 0.000 0.761 15 G HN 0.542 nan 8.290 nan 0.000 0.611 16 N N 1.950 120.634 118.700 -0.025 0.000 2.524 16 N HA 0.701 5.410 4.740 -0.052 0.000 0.261 16 N C -1.497 174.002 175.510 -0.017 0.000 0.998 16 N CA -1.163 51.866 53.050 -0.036 0.000 0.915 16 N CB 1.699 40.169 38.487 -0.028 0.000 1.187 16 N HN 0.639 nan 8.380 nan 0.000 0.507 17 P HA 0.623 nan 4.420 nan 0.000 0.282 17 P C -0.249 176.994 177.300 -0.095 0.000 1.249 17 P CA -0.409 62.637 63.100 -0.090 0.000 0.806 17 P CB 1.751 33.411 31.700 -0.066 0.000 0.984 18 G N 1.218 109.936 108.800 -0.136 0.000 2.490 18 G HA2 0.427 4.356 3.960 -0.052 0.000 0.308 18 G HA3 0.427 4.356 3.960 -0.052 0.000 0.308 18 G C -3.344 171.505 174.900 -0.086 0.000 1.286 18 G CA -0.863 44.187 45.100 -0.084 0.000 0.825 18 G HN 0.357 nan 8.290 nan 0.000 0.479 19 P HA 0.398 nan 4.420 nan 0.000 0.266 19 P C 0.183 177.478 177.300 -0.009 0.000 1.195 19 P CA 0.509 63.599 63.100 -0.017 0.000 0.768 19 P CB 1.274 32.968 31.700 -0.010 0.000 0.838 20 G N 0.624 109.442 108.800 0.031 0.000 2.733 20 G HA2 0.755 4.684 3.960 -0.052 0.000 0.288 20 G HA3 0.755 4.684 3.960 -0.052 0.000 0.288 20 G C -1.128 173.837 174.900 0.108 0.000 1.373 20 G CA -0.831 44.293 45.100 0.041 0.000 0.895 20 G HN 0.677 nan 8.290 nan 0.000 0.479 21 G N -1.577 107.283 108.800 0.100 0.000 2.660 21 G HA2 0.722 4.651 3.960 -0.052 0.000 0.290 21 G HA3 0.722 4.651 3.960 -0.052 0.000 0.290 21 G C -1.633 173.342 174.900 0.125 0.000 1.432 21 G CA -0.462 44.683 45.100 0.076 0.000 0.807 21 G HN 1.401 nan 8.290 nan 0.000 0.485 22 Y N -1.400 118.983 120.300 0.138 0.000 2.605 22 Y HA 0.885 5.405 4.550 -0.049 0.000 0.343 22 Y C -0.043 175.923 175.900 0.110 0.000 1.036 22 Y CA -1.959 56.209 58.100 0.114 0.000 1.065 22 Y CB 1.859 40.386 38.460 0.112 0.000 1.288 22 Y HN 1.059 nan 8.280 nan 0.000 0.481 23 G N 0.352 109.397 108.800 0.408 0.000 2.739 23 G HA2 0.749 4.678 3.960 -0.052 0.000 0.292 23 G HA3 0.749 4.678 3.960 -0.052 0.000 0.292 23 G C -2.085 173.003 174.900 0.313 0.000 1.444 23 G CA -0.418 44.862 45.100 0.300 0.000 1.144 23 G HN 1.205 nan 8.290 nan 0.000 0.550 24 A N 1.785 124.811 122.820 0.344 0.000 2.515 24 A HA 0.889 5.178 4.320 -0.052 0.000 0.298 24 A C -1.183 176.605 177.584 0.340 0.000 1.059 24 A CA -0.609 51.603 52.037 0.291 0.000 0.698 24 A CB 1.423 20.538 19.000 0.191 0.000 1.289 24 A HN 0.746 nan 8.150 nan 0.000 0.404 25 I N 1.545 122.291 120.570 0.292 0.000 2.466 25 I HA 0.379 4.518 4.170 -0.052 0.000 0.289 25 I C -1.398 174.872 176.117 0.254 0.000 1.026 25 I CA -0.595 60.863 61.300 0.263 0.000 1.078 25 I CB 1.964 40.083 38.000 0.198 0.000 1.249 25 I HN 0.444 nan 8.210 nan 0.000 0.429 26 L N 6.350 127.668 121.223 0.158 0.000 2.322 26 L HA 0.566 4.875 4.340 -0.052 0.000 0.281 26 L C -0.260 176.527 176.870 -0.140 0.000 1.014 26 L CA -0.318 54.489 54.840 -0.055 0.000 0.815 26 L CB 1.503 43.488 42.059 -0.123 0.000 1.247 26 L HN 0.487 nan 8.230 nan 0.000 0.421 27 R N 2.724 123.133 120.500 -0.152 0.000 2.468 27 R HA 0.551 4.860 4.340 -0.052 0.000 0.302 27 R C -1.131 175.158 176.300 -0.018 0.000 1.041 27 R CA -0.383 55.695 56.100 -0.037 0.000 0.899 27 R CB 0.657 31.033 30.300 0.127 0.000 1.167 27 R HN 0.502 nan 8.270 nan 0.000 0.483 28 Y N 1.248 121.582 120.300 0.056 0.000 2.915 28 Y HA 0.492 5.011 4.550 -0.053 0.000 0.244 28 Y C 0.152 176.071 175.900 0.031 0.000 1.600 28 Y CA -1.102 57.020 58.100 0.037 0.000 1.161 28 Y CB -0.159 38.321 38.460 0.033 0.000 1.151 28 Y HN 0.194 nan 8.280 nan 0.000 0.603 29 R N 1.577 122.231 120.500 0.256 0.000 3.152 29 R HA 0.211 4.520 4.340 -0.052 0.000 0.209 29 R C 0.861 177.219 176.300 0.097 0.000 1.649 29 R CA 0.834 56.992 56.100 0.097 0.000 1.185 29 R CB -1.181 29.116 30.300 -0.004 0.000 1.258 29 R HN 1.048 nan 8.270 nan 0.000 0.656 30 G N 1.855 110.714 108.800 0.097 0.000 2.343 30 G HA2 -0.388 3.541 3.960 -0.052 0.000 0.264 30 G HA3 -0.388 3.541 3.960 -0.052 0.000 0.264 30 G C 0.416 175.365 174.900 0.082 0.000 0.989 30 G CA 0.663 45.807 45.100 0.073 0.000 0.627 30 G HN 0.422 nan 8.290 nan 0.000 0.549 31 R N 0.849 121.425 120.500 0.126 0.000 2.536 31 R HA 0.619 4.928 4.340 -0.052 0.000 0.279 31 R C -0.001 176.379 176.300 0.134 0.000 1.001 31 R CA -0.047 56.130 56.100 0.127 0.000 1.027 31 R CB 0.985 31.375 30.300 0.150 0.000 1.096 31 R HN 0.628 nan 8.270 nan 0.000 0.502 32 E N 0.840 121.081 120.200 0.068 0.000 2.281 32 E HA 0.322 4.641 4.350 -0.052 0.000 0.266 32 E C -1.332 175.256 176.600 -0.021 0.000 0.893 32 E CA -0.895 55.518 56.400 0.021 0.000 0.798 32 E CB 1.666 31.373 29.700 0.012 0.000 1.245 32 E HN 0.162 nan 8.360 nan 0.000 0.410 33 K N 2.540 122.904 120.400 -0.059 0.000 2.265 33 K HA 0.339 4.628 4.320 -0.052 0.000 0.267 33 K C -0.678 175.752 176.600 -0.283 0.000 0.994 33 K CA -0.544 55.627 56.287 -0.193 0.000 0.860 33 K CB 1.710 34.101 32.500 -0.181 0.000 1.099 33 K HN 0.776 nan 8.250 nan 0.000 0.448 34 T N -0.150 114.189 114.554 -0.360 0.000 2.945 34 T HA 0.664 4.983 4.350 -0.052 0.000 0.286 34 T C -0.381 174.004 174.700 -0.524 0.000 1.025 34 T CA -0.663 61.301 62.100 -0.228 0.000 1.039 34 T CB 0.611 69.435 68.868 -0.073 0.000 1.068 34 T HN 0.282 nan 8.240 nan 0.000 0.497 35 F N 0.399 120.410 119.950 0.102 0.000 2.588 35 F HA 0.720 5.242 4.527 -0.009 0.000 0.310 35 F C 0.130 176.042 175.800 0.186 0.000 1.082 35 F CA -0.769 57.330 58.000 0.165 0.000 0.929 35 F CB 2.689 41.842 39.000 0.255 0.000 1.254 35 F HN 1.000 nan 8.300 nan 0.000 0.455 36 S N 1.196 117.039 115.700 0.237 0.000 2.556 36 S HA 0.910 5.349 4.470 -0.052 0.000 0.280 36 S C -1.579 172.797 174.600 -0.373 0.000 1.141 36 S CA -0.594 57.520 58.200 -0.144 0.000 0.883 36 S CB 1.479 64.642 63.200 -0.061 0.000 1.103 36 S HN 1.521 nan 8.310 nan 0.000 0.453 37 A N 1.050 123.395 122.820 -0.791 0.000 2.574 37 A HA 0.955 5.244 4.320 -0.052 0.000 0.297 37 A C -0.137 177.156 177.584 -0.486 0.000 1.062 37 A CA -0.378 51.309 52.037 -0.584 0.000 0.686 37 A CB 1.220 19.926 19.000 -0.490 0.000 1.285 37 A HN 1.918 nan 8.150 nan 0.000 0.403 38 G N -0.207 108.357 108.800 -0.394 0.000 2.452 38 G HA2 0.619 4.548 3.960 -0.052 0.000 0.324 38 G HA3 0.619 4.548 3.960 -0.052 0.000 0.324 38 G C -1.599 173.062 174.900 -0.399 0.000 1.214 38 G CA -0.369 44.594 45.100 -0.227 0.000 0.947 38 G HN 0.503 nan 8.290 nan 0.000 0.478 39 Y N 0.690 120.952 120.300 -0.063 0.000 2.350 39 Y HA 0.302 4.823 4.550 -0.049 0.000 0.338 39 Y C 1.699 177.566 175.900 -0.055 0.000 0.961 39 Y CA -0.623 57.450 58.100 -0.044 0.000 1.100 39 Y CB 2.523 40.962 38.460 -0.035 0.000 1.179 39 Y HN 0.566 nan 8.280 nan 0.000 0.454 40 T N 1.483 116.084 114.554 0.078 0.000 2.759 40 T HA -0.167 4.152 4.350 -0.052 0.000 0.269 40 T C 0.596 175.304 174.700 0.015 0.000 1.042 40 T CA 1.427 63.546 62.100 0.032 0.000 1.140 40 T CB -0.097 68.788 68.868 0.028 0.000 0.864 40 T HN 0.459 nan 8.240 nan 0.000 0.455 41 R N -0.150 120.352 120.500 0.004 0.000 2.523 41 R HA 0.472 4.781 4.340 -0.052 0.000 0.278 41 R C -1.059 175.000 176.300 -0.401 0.000 1.150 41 R CA -0.136 55.876 56.100 -0.146 0.000 0.987 41 R CB 1.862 32.129 30.300 -0.056 0.000 1.232 41 R HN 0.133 nan 8.270 nan 0.000 0.424 42 T N 0.443 114.651 114.554 -0.577 0.000 2.646 42 T HA 0.494 4.813 4.350 -0.052 0.000 0.297 42 T C -1.353 173.008 174.700 -0.565 0.000 1.363 42 T CA 0.172 61.830 62.100 -0.737 0.000 1.056 42 T CB 1.159 69.818 68.868 -0.348 0.000 1.779 42 T HN 0.683 nan 8.240 nan 0.000 0.459 43 T N -0.654 113.709 114.554 -0.317 0.000 2.865 43 T HA 0.495 4.814 4.350 -0.052 0.000 0.294 43 T C 0.725 175.344 174.700 -0.135 0.000 1.119 43 T CA -0.498 61.493 62.100 -0.181 0.000 1.007 43 T CB 1.468 70.275 68.868 -0.103 0.000 1.225 43 T HN 0.494 nan 8.240 nan 0.000 0.515 44 N N 0.428 119.066 118.700 -0.104 0.000 2.084 44 N HA -0.093 4.616 4.740 -0.052 0.000 0.190 44 N C 1.755 177.213 175.510 -0.087 0.000 1.030 44 N CA 1.927 54.934 53.050 -0.072 0.000 0.849 44 N CB -0.396 38.056 38.487 -0.058 0.000 1.012 44 N HN 0.675 nan 8.380 nan 0.000 0.423 45 N N -0.170 118.415 118.700 -0.190 0.000 2.036 45 N HA -0.157 4.552 4.740 -0.052 0.000 0.195 45 N C 1.670 177.096 175.510 -0.140 0.000 1.037 45 N CA 0.960 53.798 53.050 -0.353 0.000 0.855 45 N CB -0.058 37.880 38.487 -0.916 0.000 1.033 45 N HN 0.215 nan 8.380 nan 0.000 0.423 46 R N 0.279 120.692 120.500 -0.144 0.000 2.096 46 R HA -0.094 4.215 4.340 -0.052 0.000 0.240 46 R C 2.197 178.424 176.300 -0.122 0.000 1.139 46 R CA 1.303 57.328 56.100 -0.125 0.000 0.952 46 R CB -0.190 30.025 30.300 -0.142 0.000 0.854 46 R HN 0.297 nan 8.270 nan 0.000 0.436 47 M N 0.340 119.886 119.600 -0.090 0.000 2.175 47 M HA -0.113 4.336 4.480 -0.052 0.000 0.264 47 M C 1.844 178.162 176.300 0.030 0.000 1.063 47 M CA 1.551 56.843 55.300 -0.013 0.000 1.119 47 M CB -0.720 31.899 32.600 0.032 0.000 1.377 47 M HN 0.177 nan 8.290 nan 0.000 0.415 48 E N 0.309 120.529 120.200 0.033 0.000 2.077 48 E HA -0.144 4.175 4.350 -0.052 0.000 0.193 48 E C 2.220 178.847 176.600 0.044 0.000 0.989 48 E CA 0.902 57.349 56.400 0.080 0.000 0.800 48 E CB -0.060 29.720 29.700 0.135 0.000 0.746 48 E HN 0.410 nan 8.360 nan 0.000 0.452 49 L N 0.176 121.393 121.223 -0.010 0.000 2.005 49 L HA -0.187 4.122 4.340 -0.052 0.000 0.207 49 L C 2.642 179.410 176.870 -0.169 0.000 1.072 49 L CA 0.993 55.750 54.840 -0.140 0.000 0.744 49 L CB -0.166 41.713 42.059 -0.300 0.000 0.895 49 L HN 0.252 nan 8.230 nan 0.000 0.433 50 M N -0.387 119.104 119.600 -0.183 0.000 2.144 50 M HA -0.232 4.217 4.480 -0.052 0.000 0.260 50 M C 2.167 178.215 176.300 -0.420 0.000 1.067 50 M CA 2.120 57.265 55.300 -0.258 0.000 1.095 50 M CB -0.231 32.245 32.600 -0.207 0.000 1.365 50 M HN 0.245 nan 8.290 nan 0.000 0.406 51 A N -0.265 122.358 122.820 -0.329 0.000 1.933 51 A HA -0.004 4.285 4.320 -0.052 0.000 0.218 51 A C 2.329 179.750 177.584 -0.272 0.000 1.175 51 A CA 1.933 53.745 52.037 -0.373 0.000 0.628 51 A CB -1.323 17.655 19.000 -0.037 0.000 0.814 51 A HN 0.658 nan 8.150 nan 0.000 0.444 52 A N 0.006 122.739 122.820 -0.145 0.000 1.873 52 A HA -0.039 4.250 4.320 -0.052 0.000 0.215 52 A C 2.137 179.626 177.584 -0.159 0.000 1.186 52 A CA 1.402 53.388 52.037 -0.086 0.000 0.616 52 A CB -0.566 18.479 19.000 0.073 0.000 0.823 52 A HN 0.478 nan 8.150 nan 0.000 0.442 53 I N -0.444 120.021 120.570 -0.176 0.000 2.099 53 I HA -0.246 3.893 4.170 -0.052 0.000 0.239 53 I C 2.418 178.388 176.117 -0.246 0.000 1.066 53 I CA 1.530 62.724 61.300 -0.176 0.000 1.324 53 I CB -0.610 37.287 38.000 -0.171 0.000 1.037 53 I HN 0.152 nan 8.210 nan 0.000 0.401 54 V N 1.195 120.898 119.914 -0.352 0.000 2.324 54 V HA -0.351 3.738 4.120 -0.052 0.000 0.250 54 V C 2.700 178.455 176.094 -0.564 0.000 1.060 54 V CA 2.107 64.151 62.300 -0.427 0.000 1.042 54 V CB -1.031 30.451 31.823 -0.568 0.000 0.650 54 V HN 0.533 nan 8.190 nan 0.000 0.450 55 A N 0.012 122.496 122.820 -0.559 0.000 1.851 55 A HA -0.187 4.102 4.320 -0.052 0.000 0.216 55 A C 2.164 179.518 177.584 -0.383 0.000 1.195 55 A CA 2.132 53.839 52.037 -0.549 0.000 0.622 55 A CB -0.630 18.168 19.000 -0.335 0.000 0.831 55 A HN 0.513 nan 8.150 nan 0.000 0.444 56 L N -0.748 120.291 121.223 -0.308 0.000 2.046 56 L HA -0.188 4.121 4.340 -0.052 0.000 0.208 56 L C 2.351 179.104 176.870 -0.194 0.000 1.077 56 L CA 1.635 56.297 54.840 -0.297 0.000 0.747 56 L CB -0.866 41.028 42.059 -0.276 0.000 0.896 56 L HN 0.458 nan 8.230 nan 0.000 0.432 57 E N 0.413 120.517 120.200 -0.159 0.000 2.409 57 E HA -0.109 4.210 4.350 -0.052 0.000 0.198 57 E C 2.073 178.644 176.600 -0.049 0.000 1.024 57 E CA 0.708 57.064 56.400 -0.073 0.000 0.861 57 E CB -0.017 29.641 29.700 -0.071 0.000 0.788 57 E HN 0.505 nan 8.360 nan 0.000 0.521 58 A N 0.772 123.531 122.820 -0.101 0.000 2.132 58 A HA 0.065 4.354 4.320 -0.052 0.000 0.213 58 A C 1.048 178.695 177.584 0.106 0.000 1.154 58 A CA -0.013 52.025 52.037 0.002 0.000 0.753 58 A CB -0.002 18.954 19.000 -0.074 0.000 0.826 58 A HN 0.082 nan 8.150 nan 0.000 0.469 59 L N 0.535 121.810 121.223 0.087 0.000 2.410 59 L HA 0.146 4.455 4.340 -0.052 0.000 0.273 59 L C 0.839 177.808 176.870 0.164 0.000 1.144 59 L CA -0.487 54.468 54.840 0.192 0.000 0.863 59 L CB 0.655 42.837 42.059 0.205 0.000 1.140 59 L HN 0.033 nan 8.230 nan 0.000 0.463 60 K N 2.361 122.837 120.400 0.126 0.000 2.358 60 K HA 0.133 4.422 4.320 -0.052 0.000 0.197 60 K C -0.122 176.464 176.600 -0.023 0.000 1.025 60 K CA 0.220 56.534 56.287 0.045 0.000 1.104 60 K CB 0.252 32.768 32.500 0.026 0.000 0.855 60 K HN 0.555 nan 8.250 nan 0.000 0.531 61 E N -0.160 120.035 120.200 -0.008 0.000 2.356 61 E HA 0.209 4.528 4.350 -0.052 0.000 0.275 61 E C -0.723 175.832 176.600 -0.075 0.000 0.904 61 E CA -0.771 55.567 56.400 -0.103 0.000 0.757 61 E CB 0.549 30.217 29.700 -0.054 0.000 1.232 61 E HN -0.034 nan 8.360 nan 0.000 0.442 62 H N 0.682 119.708 119.070 -0.074 0.000 3.184 62 H HA 0.092 4.617 4.556 -0.051 0.000 0.274 62 H C -0.010 175.302 175.328 -0.027 0.000 0.962 62 H CA 0.012 55.955 56.048 -0.175 0.000 1.441 62 H CB -0.213 29.471 29.762 -0.130 0.000 1.518 62 H HN 0.409 nan 8.280 nan 0.000 0.539 63 C N 3.139 122.585 119.300 0.244 0.000 2.668 63 C HA 0.386 4.815 4.460 -0.052 0.000 0.355 63 C C 0.284 175.380 174.990 0.177 0.000 1.277 63 C CA -0.888 58.275 59.018 0.241 0.000 1.787 63 C CB 1.548 29.451 27.740 0.271 0.000 2.233 63 C HN 0.654 nan 8.230 nan 0.000 0.495 64 E N 0.988 121.243 120.200 0.091 0.000 2.114 64 E HA 0.582 4.901 4.350 -0.052 0.000 0.266 64 E C -0.945 175.641 176.600 -0.024 0.000 0.896 64 E CA -0.183 56.229 56.400 0.021 0.000 0.750 64 E CB 1.111 30.815 29.700 0.007 0.000 1.121 64 E HN 0.387 nan 8.360 nan 0.000 0.413 65 V N 3.259 123.118 119.914 -0.091 0.000 2.628 65 V HA 0.480 4.569 4.120 -0.052 0.000 0.306 65 V C -0.324 175.601 176.094 -0.282 0.000 1.045 65 V CA -1.122 61.062 62.300 -0.194 0.000 0.905 65 V CB 1.828 33.492 31.823 -0.265 0.000 0.997 65 V HN 0.609 nan 8.190 nan 0.000 0.436 66 I N 5.080 125.466 120.570 -0.306 0.000 2.354 66 I HA 0.537 4.676 4.170 -0.052 0.000 0.286 66 I C -0.974 174.858 176.117 -0.475 0.000 1.007 66 I CA -0.062 61.023 61.300 -0.359 0.000 1.167 66 I CB 0.939 38.782 38.000 -0.263 0.000 1.320 66 I HN 0.632 nan 8.210 nan 0.000 0.458 67 L N 7.361 128.253 121.223 -0.552 0.000 2.294 67 L HA 0.572 4.881 4.340 -0.052 0.000 0.283 67 L C -0.638 176.026 176.870 -0.343 0.000 1.015 67 L CA -0.200 54.327 54.840 -0.522 0.000 0.831 67 L CB 1.134 42.777 42.059 -0.693 0.000 1.217 67 L HN 0.678 nan 8.230 nan 0.000 0.420 68 S N 2.747 118.276 115.700 -0.286 0.000 2.429 68 S HA 0.590 5.029 4.470 -0.052 0.000 0.302 68 S C -0.275 174.378 174.600 0.089 0.000 1.115 68 S CA -0.430 57.718 58.200 -0.087 0.000 1.095 68 S CB 1.532 64.728 63.200 -0.007 0.000 0.987 68 S HN 0.660 nan 8.310 nan 0.000 0.474 69 T N 1.015 115.681 114.554 0.188 0.000 2.932 69 T HA 0.297 4.616 4.350 -0.052 0.000 0.318 69 T C -0.749 174.129 174.700 0.297 0.000 1.265 69 T CA -0.699 61.557 62.100 0.261 0.000 1.036 69 T CB 1.330 70.392 68.868 0.324 0.000 1.209 69 T HN 0.608 nan 8.240 nan 0.000 0.484 70 D N 1.736 122.270 120.400 0.223 0.000 2.342 70 D HA 0.101 4.710 4.640 -0.052 0.000 0.221 70 D C 0.605 176.990 176.300 0.141 0.000 1.101 70 D CA -0.164 53.938 54.000 0.170 0.000 0.837 70 D CB 0.103 40.988 40.800 0.141 0.000 0.938 70 D HN 0.288 nan 8.370 nan 0.000 0.508 71 S N 0.371 116.176 115.700 0.175 0.000 2.455 71 S HA 0.012 4.451 4.470 -0.052 0.000 0.278 71 S C 1.068 175.690 174.600 0.037 0.000 1.216 71 S CA -0.433 57.845 58.200 0.130 0.000 1.055 71 S CB 1.242 64.545 63.200 0.171 0.000 0.939 71 S HN 0.284 nan 8.310 nan 0.000 0.494 72 Q N 4.029 123.850 119.800 0.034 0.000 2.119 72 Q HA -0.151 4.158 4.340 -0.052 0.000 0.201 72 Q C 1.226 177.226 176.000 -0.001 0.000 0.972 72 Q CA 1.486 57.270 55.803 -0.032 0.000 0.847 72 Q CB -0.241 28.503 28.738 0.011 0.000 0.903 72 Q HN 0.994 nan 8.270 nan 0.000 0.433 73 Y N 0.284 120.573 120.300 -0.018 0.000 2.145 73 Y HA -0.222 4.296 4.550 -0.053 0.000 0.286 73 Y C 1.967 177.908 175.900 0.068 0.000 1.145 73 Y CA 1.576 59.721 58.100 0.075 0.000 1.148 73 Y CB -0.292 38.251 38.460 0.139 0.000 0.981 73 Y HN -0.044 nan 8.280 nan 0.000 0.507 74 V N 0.409 120.309 119.914 -0.022 0.000 2.453 74 V HA -0.216 3.873 4.120 -0.052 0.000 0.247 74 V C 2.457 178.252 176.094 -0.497 0.000 1.048 74 V CA 1.957 64.184 62.300 -0.122 0.000 1.049 74 V CB -0.746 31.086 31.823 0.015 0.000 0.672 74 V HN 0.273 nan 8.190 nan 0.000 0.457 75 R N -0.151 119.923 120.500 -0.709 0.000 2.083 75 R HA -0.198 4.111 4.340 -0.052 0.000 0.237 75 R C 2.471 178.172 176.300 -0.998 0.000 1.137 75 R CA 1.827 57.085 56.100 -1.404 0.000 0.951 75 R CB -0.298 29.200 30.300 -1.338 0.000 0.851 75 R HN 0.534 nan 8.270 nan 0.000 0.434 76 Q N -0.271 119.079 119.800 -0.750 0.000 1.998 76 Q HA -0.259 4.050 4.340 -0.052 0.000 0.209 76 Q C 2.105 177.267 176.000 -1.396 0.000 1.002 76 Q CA 2.334 57.633 55.803 -0.839 0.000 0.858 76 Q CB -0.306 28.076 28.738 -0.592 0.000 0.932 76 Q HN 0.506 nan 8.270 nan 0.000 0.416 77 A N 0.756 122.728 122.820 -1.412 0.000 1.865 77 A HA -0.209 4.080 4.320 -0.052 0.000 0.217 77 A C 1.957 178.957 177.584 -0.974 0.000 1.191 77 A CA 1.522 52.717 52.037 -1.404 0.000 0.623 77 A CB -0.610 17.893 19.000 -0.828 0.000 0.826 77 A HN 0.325 nan 8.150 nan 0.000 0.444 78 I N 0.704 120.839 120.570 -0.725 0.000 2.072 78 I HA -0.165 3.974 4.170 -0.052 0.000 0.235 78 I C 2.482 178.326 176.117 -0.455 0.000 1.058 78 I CA 2.115 63.094 61.300 -0.535 0.000 1.320 78 I CB -2.085 35.563 38.000 -0.587 0.000 1.047 78 I HN 0.514 nan 8.210 nan 0.000 0.397 79 T N -0.395 113.867 114.554 -0.487 0.000 3.723 79 T HA 0.056 4.375 4.350 -0.052 0.000 0.266 79 T C 0.955 175.432 174.700 -0.371 0.000 1.209 79 T CA 0.756 62.646 62.100 -0.350 0.000 0.988 79 T CB -1.448 67.190 68.868 -0.383 0.000 0.962 79 T HN 0.556 nan 8.240 nan 0.000 0.587 80 G N -0.732 107.836 108.800 -0.387 0.000 5.432 80 G HA2 0.298 4.227 3.960 -0.052 0.000 0.221 80 G HA3 0.298 4.227 3.960 -0.052 0.000 0.221 80 G C 0.523 175.227 174.900 -0.328 0.000 0.809 80 G CA -0.530 44.433 45.100 -0.229 0.000 0.700 80 G HN 0.323 nan 8.290 nan 0.000 0.367 81 W N 0.757 121.626 121.300 -0.718 0.000 2.388 81 W HA 0.090 4.719 4.660 -0.052 0.000 0.294 81 W C 2.058 177.688 176.519 -1.480 0.000 1.212 81 W CA 0.281 56.877 57.345 -1.247 0.000 1.271 81 W CB -0.730 27.734 29.460 -1.661 0.000 1.126 81 W HN 0.292 nan 8.180 nan 0.000 0.535 82 I N -0.266 119.804 120.570 -0.833 0.000 2.286 82 I HA -0.330 3.809 4.170 -0.052 0.000 0.248 82 I C 2.534 178.370 176.117 -0.468 0.000 1.115 82 I CA 1.355 62.353 61.300 -0.502 0.000 1.392 82 I CB -0.772 37.081 38.000 -0.244 0.000 1.065 82 I HN -0.017 nan 8.210 nan 0.000 0.418 83 H N 0.678 119.585 119.070 -0.271 0.000 2.423 83 H HA -0.074 4.451 4.556 -0.051 0.000 0.297 83 H C 2.009 177.186 175.328 -0.252 0.000 1.075 83 H CA 1.146 57.069 56.048 -0.208 0.000 1.342 83 H CB -0.427 29.245 29.762 -0.149 0.000 1.395 83 H HN 0.359 nan 8.280 nan 0.000 0.530 84 N N 0.348 118.913 118.700 -0.226 0.000 2.028 84 N HA -0.152 4.557 4.740 -0.052 0.000 0.194 84 N C 1.893 177.286 175.510 -0.193 0.000 1.050 84 N CA 0.927 53.837 53.050 -0.232 0.000 0.848 84 N CB -0.550 37.742 38.487 -0.325 0.000 1.038 84 N HN 0.311 nan 8.380 nan 0.000 0.423 85 W N 1.666 122.754 121.300 -0.353 0.000 2.304 85 W HA -0.126 4.502 4.660 -0.053 0.000 0.315 85 W C 2.348 178.368 176.519 -0.833 0.000 1.233 85 W CA 0.838 57.865 57.345 -0.531 0.000 1.261 85 W CB -1.141 27.928 29.460 -0.652 0.000 1.150 85 W HN 0.208 nan 8.180 nan 0.000 0.494 86 K N 0.433 120.391 120.400 -0.737 0.000 2.057 86 K HA -0.182 4.107 4.320 -0.052 0.000 0.207 86 K C 2.014 178.409 176.600 -0.342 0.000 1.049 86 K CA 1.750 57.565 56.287 -0.788 0.000 0.931 86 K CB -0.184 32.075 32.500 -0.401 0.000 0.714 86 K HN -0.051 nan 8.250 nan 0.000 0.440 87 K N -0.257 120.022 120.400 -0.202 0.000 2.211 87 K HA -0.065 4.224 4.320 -0.052 0.000 0.203 87 K C 1.170 177.724 176.600 -0.077 0.000 1.050 87 K CA 1.027 57.255 56.287 -0.098 0.000 0.945 87 K CB 0.133 32.591 32.500 -0.070 0.000 0.732 87 K HN 0.054 nan 8.250 nan 0.000 0.451 88 R N -0.140 120.304 120.500 -0.093 0.000 2.552 88 R HA 0.131 4.440 4.340 -0.052 0.000 0.314 88 R C 0.233 176.518 176.300 -0.025 0.000 1.041 88 R CA 0.231 56.307 56.100 -0.040 0.000 1.076 88 R CB 0.830 31.119 30.300 -0.018 0.000 1.290 88 R HN 0.235 nan 8.270 nan 0.000 0.563 89 G N 0.982 109.750 108.800 -0.054 0.000 2.221 89 G HA2 -0.275 3.654 3.960 -0.052 0.000 0.265 89 G HA3 -0.275 3.654 3.960 -0.052 0.000 0.265 89 G C -0.271 174.751 174.900 0.203 0.000 1.041 89 G CA 0.140 45.280 45.100 0.068 0.000 0.807 89 G HN 0.613 nan 8.290 nan 0.000 0.502 90 W N -2.111 119.220 121.300 0.052 0.000 4.949 90 W HA -0.176 4.453 4.660 -0.051 0.000 0.380 90 W C 0.733 177.193 176.519 -0.098 0.000 1.446 90 W CA 1.031 58.361 57.345 -0.024 0.000 0.869 90 W CB -1.684 27.764 29.460 -0.020 0.000 2.591 90 W HN 0.564 nan 8.180 nan 0.000 1.398 91 K N -0.628 119.810 120.400 0.062 0.000 2.477 91 K HA 0.631 4.920 4.320 -0.052 0.000 0.255 91 K C 0.619 177.216 176.600 -0.004 0.000 0.952 91 K CA -0.438 55.857 56.287 0.013 0.000 0.826 91 K CB 2.201 34.719 32.500 0.030 0.000 1.331 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 T N -2.002 112.537 114.554 -0.025 0.000 2.867 92 T HA 0.389 4.708 4.350 -0.052 0.000 0.286 92 T C 1.446 176.144 174.700 -0.004 0.000 1.022 92 T CA -0.005 62.090 62.100 -0.009 0.000 0.933 92 T CB 1.048 69.894 68.868 -0.036 0.000 1.280 92 T HN 0.546 nan 8.240 nan 0.000 0.566 93 A N 0.475 123.290 122.820 -0.008 0.000 1.881 93 A HA -0.213 4.076 4.320 -0.052 0.000 0.219 93 A C 2.122 179.699 177.584 -0.010 0.000 1.215 93 A CA 2.328 54.358 52.037 -0.011 0.000 0.648 93 A CB -1.614 17.375 19.000 -0.017 0.000 0.832 93 A HN 0.996 nan 8.150 nan 0.000 0.455 94 D N -1.150 119.242 120.400 -0.014 0.000 2.271 94 D HA -0.165 4.444 4.640 -0.052 0.000 0.207 94 D C 0.043 176.336 176.300 -0.011 0.000 0.983 94 D CA 1.333 55.324 54.000 -0.014 0.000 0.878 94 D CB 0.030 40.819 40.800 -0.019 0.000 0.920 94 D HN 0.303 nan 8.370 nan 0.000 0.479 95 K N -0.431 119.964 120.400 -0.008 0.000 3.391 95 K HA -0.178 4.111 4.320 -0.052 0.000 0.307 95 K C 0.109 176.705 176.600 -0.006 0.000 1.304 95 K CA 0.468 56.754 56.287 -0.003 0.000 0.904 95 K CB -1.882 30.618 32.500 -0.000 0.000 1.293 95 K HN 0.307 nan 8.250 nan 0.000 0.470 96 K N 1.110 121.501 120.400 -0.015 0.000 2.118 96 K HA 0.286 4.575 4.320 -0.052 0.000 0.264 96 K C -2.477 174.106 176.600 -0.029 0.000 1.000 96 K CA -2.042 54.232 56.287 -0.022 0.000 0.929 96 K CB 0.946 33.428 32.500 -0.030 0.000 1.021 96 K HN -0.260 nan 8.250 nan 0.000 0.463 97 P HA -0.020 nan 4.420 nan 0.000 0.271 97 P C -0.737 176.514 177.300 -0.083 0.000 1.216 97 P CA -0.380 62.701 63.100 -0.032 0.000 0.776 97 P CB 0.664 32.348 31.700 -0.025 0.000 0.881 98 V N 3.768 123.594 119.914 -0.147 0.000 2.872 98 V HA -0.040 4.049 4.120 -0.052 0.000 0.307 98 V C 1.117 177.106 176.094 -0.176 0.000 1.072 98 V CA 0.109 62.217 62.300 -0.320 0.000 1.148 98 V CB 0.111 31.468 31.823 -0.778 0.000 0.954 98 V HN 0.506 nan 8.190 nan 0.000 0.490 99 K N 4.442 124.764 120.400 -0.130 0.000 2.489 99 K HA -0.022 4.267 4.320 -0.052 0.000 0.278 99 K C 0.744 177.432 176.600 0.145 0.000 1.000 99 K CA 0.185 56.484 56.287 0.020 0.000 1.012 99 K CB -0.019 32.534 32.500 0.088 0.000 0.903 99 K HN 0.835 nan 8.250 nan 0.000 0.485 100 N N 1.385 120.151 118.700 0.110 0.000 2.714 100 N HA -0.219 4.490 4.740 -0.052 0.000 0.250 100 N C 0.805 176.369 175.510 0.090 0.000 1.117 100 N CA 0.881 53.982 53.050 0.086 0.000 0.719 100 N CB -1.612 36.931 38.487 0.093 0.000 1.081 100 N HN 0.464 nan 8.380 nan 0.000 0.557 101 V N 1.326 121.272 119.914 0.053 0.000 2.439 101 V HA -0.322 3.767 4.120 -0.052 0.000 0.253 101 V C 2.250 178.263 176.094 -0.135 0.000 1.074 101 V CA 2.862 65.147 62.300 -0.024 0.000 1.076 101 V CB -0.162 31.604 31.823 -0.095 0.000 0.664 101 V HN 0.523 nan 8.190 nan 0.000 0.461 102 D N -0.379 119.953 120.400 -0.114 0.000 2.123 102 D HA -0.252 4.357 4.640 -0.052 0.000 0.196 102 D C 2.037 178.252 176.300 -0.141 0.000 0.992 102 D CA 2.127 56.048 54.000 -0.132 0.000 0.833 102 D CB -0.613 40.133 40.800 -0.091 0.000 0.954 102 D HN 0.526 nan 8.370 nan 0.000 0.455 103 L N -1.439 119.691 121.223 -0.154 0.000 2.131 103 L HA 0.027 4.336 4.340 -0.052 0.000 0.206 103 L C 2.698 179.458 176.870 -0.183 0.000 1.087 103 L CA 0.645 55.354 54.840 -0.218 0.000 0.767 103 L CB -0.497 41.369 42.059 -0.322 0.000 0.917 103 L HN 0.060 nan 8.230 nan 0.000 0.441 104 W N 0.552 121.828 121.300 -0.039 0.000 2.388 104 W HA -0.160 4.472 4.660 -0.047 0.000 0.294 104 W C 2.735 179.212 176.519 -0.071 0.000 1.212 104 W CA 0.361 57.743 57.345 0.062 0.000 1.271 104 W CB -0.112 29.491 29.460 0.238 0.000 1.126 104 W HN 0.150 nan 8.180 nan 0.000 0.535 105 Q N 0.271 119.952 119.800 -0.198 0.000 2.061 105 Q HA -0.223 4.086 4.340 -0.052 0.000 0.204 105 Q C 2.232 178.201 176.000 -0.052 0.000 0.984 105 Q CA 1.762 57.352 55.803 -0.356 0.000 0.846 105 Q CB -0.323 28.101 28.738 -0.524 0.000 0.902 105 Q HN 0.306 nan 8.270 nan 0.000 0.421 106 R N 0.042 120.512 120.500 -0.049 0.000 2.080 106 R HA -0.193 4.116 4.340 -0.052 0.000 0.236 106 R C 2.371 178.699 176.300 0.047 0.000 1.137 106 R CA 1.417 57.508 56.100 -0.015 0.000 0.943 106 R CB -0.573 29.693 30.300 -0.056 0.000 0.846 106 R HN 0.205 nan 8.270 nan 0.000 0.431 107 L N 1.348 122.624 121.223 0.088 0.000 1.994 107 L HA -0.203 4.106 4.340 -0.052 0.000 0.208 107 L C 1.889 178.901 176.870 0.238 0.000 1.071 107 L CA 2.208 57.148 54.840 0.166 0.000 0.745 107 L CB -0.623 41.582 42.059 0.243 0.000 0.892 107 L HN 0.115 nan 8.230 nan 0.000 0.431 108 D N -0.690 119.898 120.400 0.314 0.000 2.133 108 D HA -0.253 4.356 4.640 -0.052 0.000 0.195 108 D C 2.111 178.554 176.300 0.238 0.000 0.997 108 D CA 1.583 55.779 54.000 0.326 0.000 0.840 108 D CB -0.110 40.975 40.800 0.474 0.000 0.947 108 D HN 0.477 nan 8.370 nan 0.000 0.452 109 A N 0.284 123.216 122.820 0.187 0.000 1.940 109 A HA -0.046 4.243 4.320 -0.052 0.000 0.219 109 A C 2.361 180.035 177.584 0.150 0.000 1.176 109 A CA 2.312 54.435 52.037 0.144 0.000 0.631 109 A CB -1.061 17.996 19.000 0.095 0.000 0.814 109 A HN 0.380 nan 8.150 nan 0.000 0.446 110 A N -1.228 121.682 122.820 0.149 0.000 1.970 110 A HA 0.165 4.454 4.320 -0.052 0.000 0.216 110 A C 1.949 179.672 177.584 0.232 0.000 1.170 110 A CA 1.304 53.445 52.037 0.172 0.000 0.645 110 A CB -0.395 18.649 19.000 0.073 0.000 0.816 110 A HN 0.375 nan 8.150 nan 0.000 0.447 111 L N 0.007 121.351 121.223 0.202 0.000 2.046 111 L HA -0.067 4.242 4.340 -0.052 0.000 0.208 111 L C 2.586 179.567 176.870 0.185 0.000 1.077 111 L CA 1.895 56.856 54.840 0.202 0.000 0.747 111 L CB -1.141 41.059 42.059 0.235 0.000 0.896 111 L HN 0.391 nan 8.230 nan 0.000 0.432 112 G N -1.929 106.974 108.800 0.173 0.000 2.559 112 G HA2 -0.173 3.756 3.960 -0.052 0.000 0.216 112 G HA3 -0.173 3.756 3.960 -0.052 0.000 0.216 112 G C 1.372 176.321 174.900 0.082 0.000 1.126 112 G CA 0.288 45.464 45.100 0.126 0.000 0.778 112 G HN 0.370 nan 8.290 nan 0.000 0.543 113 Q N -0.388 119.475 119.800 0.106 0.000 2.378 113 Q HA 0.159 4.468 4.340 -0.052 0.000 0.229 113 Q C 0.390 176.252 176.000 -0.230 0.000 0.882 113 Q CA 0.453 56.235 55.803 -0.035 0.000 0.936 113 Q CB 0.491 29.202 28.738 -0.045 0.000 1.092 113 Q HN 0.594 nan 8.270 nan 0.000 0.535 114 H N -0.243 118.861 119.070 0.056 0.000 2.737 114 H HA 0.449 4.975 4.556 -0.050 0.000 0.358 114 H C -0.758 174.555 175.328 -0.025 0.000 1.187 114 H CA -0.669 55.390 56.048 0.018 0.000 1.221 114 H CB 1.577 31.332 29.762 -0.011 0.000 1.799 114 H HN -0.096 nan 8.280 nan 0.000 0.568 115 Q N 1.998 121.850 119.800 0.086 0.000 2.372 115 Q HA 0.432 4.741 4.340 -0.052 0.000 0.259 115 Q C -1.140 174.826 176.000 -0.056 0.000 0.993 115 Q CA -0.481 55.325 55.803 0.006 0.000 0.854 115 Q CB 0.812 29.545 28.738 -0.009 0.000 1.231 115 Q HN 0.534 nan 8.270 nan 0.000 0.462 116 I N 2.124 122.622 120.570 -0.120 0.000 2.693 116 I HA 0.578 4.717 4.170 -0.052 0.000 0.303 116 I C -1.686 174.236 176.117 -0.324 0.000 1.025 116 I CA -0.810 60.299 61.300 -0.318 0.000 1.086 116 I CB 1.652 39.331 38.000 -0.536 0.000 1.268 116 I HN 0.516 nan 8.210 nan 0.000 0.440 117 K N 6.555 126.700 120.400 -0.424 0.000 2.545 117 K HA 0.300 4.589 4.320 -0.052 0.000 0.252 117 K C -2.135 174.174 176.600 -0.485 0.000 0.948 117 K CA -0.544 55.554 56.287 -0.315 0.000 0.827 117 K CB 1.025 33.408 32.500 -0.195 0.000 1.128 117 K HN 0.684 nan 8.250 nan 0.000 0.429 118 W N 2.621 123.661 121.300 -0.434 0.000 2.315 118 W HA 0.244 4.873 4.660 -0.053 0.000 0.316 118 W C 0.228 176.201 176.519 -0.911 0.000 1.211 118 W CA -0.407 56.427 57.345 -0.851 0.000 1.201 118 W CB 1.045 29.804 29.460 -1.168 0.000 1.184 118 W HN 0.470 nan 8.180 nan 0.000 0.544 119 E N 3.078 122.921 120.200 -0.595 0.000 2.279 119 E HA 0.196 4.515 4.350 -0.052 0.000 0.252 119 E C -1.575 174.882 176.600 -0.239 0.000 0.894 119 E CA -0.738 55.443 56.400 -0.366 0.000 0.785 119 E CB 0.643 30.248 29.700 -0.158 0.000 1.237 119 E HN 0.436 nan 8.360 nan 0.000 0.418 120 W N 5.062 126.411 121.300 0.082 0.000 2.358 120 W HA 0.315 4.944 4.660 -0.053 0.000 0.307 120 W C 0.312 176.828 176.519 -0.004 0.000 1.203 120 W CA -0.973 56.395 57.345 0.039 0.000 1.279 120 W CB 0.848 30.314 29.460 0.010 0.000 1.264 120 W HN 0.198 nan 8.180 nan 0.000 0.474 121 V N 3.063 123.077 119.914 0.167 0.000 2.713 121 V HA 0.577 4.666 4.120 -0.052 0.000 0.307 121 V C -0.474 175.619 176.094 -0.002 0.000 1.052 121 V CA -1.176 61.087 62.300 -0.062 0.000 0.967 121 V CB 1.804 33.427 31.823 -0.333 0.000 1.019 121 V HN 0.537 nan 8.190 nan 0.000 0.459 122 K N 3.440 123.822 120.400 -0.030 0.000 2.413 122 K HA 0.603 4.892 4.320 -0.052 0.000 0.257 122 K C -0.002 176.617 176.600 0.032 0.000 0.946 122 K CA 0.293 56.592 56.287 0.020 0.000 0.823 122 K CB 1.080 33.604 32.500 0.040 0.000 1.109 122 K HN 1.808 nan 8.250 nan 0.000 0.427 123 G N 3.027 111.831 108.800 0.007 0.000 2.999 123 G HA2 -0.247 3.682 3.960 -0.052 0.000 0.686 123 G HA3 -0.247 3.682 3.960 -0.052 0.000 0.686 123 G C 0.257 175.264 174.900 0.178 0.000 1.551 123 G CA -0.126 44.972 45.100 -0.002 0.000 1.126 123 G HN 0.976 nan 8.290 nan 0.000 0.603 124 H N 0.796 119.935 119.070 0.115 0.000 2.545 124 H HA 0.230 4.757 4.556 -0.048 0.000 0.282 124 H C 2.157 177.586 175.328 0.168 0.000 1.020 124 H CA 0.314 56.449 56.048 0.145 0.000 1.243 124 H CB 0.197 30.011 29.762 0.087 0.000 1.377 124 H HN 0.837 nan 8.280 nan 0.000 0.581 125 A N 0.887 123.866 122.820 0.264 0.000 2.484 125 A HA 0.358 4.647 4.320 -0.052 0.000 0.268 125 A C 1.459 179.104 177.584 0.101 0.000 1.114 125 A CA 0.591 52.718 52.037 0.151 0.000 0.780 125 A CB -0.565 18.499 19.000 0.106 0.000 1.061 125 A HN 0.571 nan 8.150 nan 0.000 0.505 126 G N 2.150 110.941 108.800 -0.015 0.000 2.143 126 G HA2 -0.230 3.699 3.960 -0.052 0.000 0.249 126 G HA3 -0.230 3.699 3.960 -0.052 0.000 0.249 126 G C 0.001 174.656 174.900 -0.408 0.000 0.981 126 G CA 0.806 45.781 45.100 -0.208 0.000 0.665 126 G HN 1.193 nan 8.290 nan 0.000 0.528 127 H N -0.359 118.742 119.070 0.051 0.000 2.379 127 H HA 0.344 4.868 4.556 -0.053 0.000 0.229 127 H C -1.527 173.772 175.328 -0.048 0.000 1.423 127 H CA -1.390 54.680 56.048 0.037 0.000 1.375 127 H CB 1.275 31.105 29.762 0.113 0.000 1.592 127 H HN 0.158 nan 8.280 nan 0.000 0.507 128 P HA -0.218 nan 4.420 nan 0.000 0.214 128 P C 1.173 178.365 177.300 -0.181 0.000 1.163 128 P CA 1.339 64.380 63.100 -0.098 0.000 0.889 128 P CB 0.533 32.168 31.700 -0.108 0.000 0.790 129 E N -0.680 119.343 120.200 -0.294 0.000 2.153 129 E HA -0.174 4.145 4.350 -0.052 0.000 0.194 129 E C 1.731 178.177 176.600 -0.256 0.000 0.988 129 E CA 1.344 57.477 56.400 -0.445 0.000 0.811 129 E CB -0.956 28.033 29.700 -1.186 0.000 0.746 129 E HN 0.409 nan 8.360 nan 0.000 0.466 130 N N 0.182 118.789 118.700 -0.155 0.000 2.171 130 N HA -0.112 4.598 4.740 -0.052 0.000 0.184 130 N C 1.624 176.857 175.510 -0.462 0.000 1.021 130 N CA 1.003 53.973 53.050 -0.133 0.000 0.854 130 N CB -0.038 38.454 38.487 0.009 0.000 0.994 130 N HN 0.147 nan 8.380 nan 0.000 0.426 131 E N 1.019 120.823 120.200 -0.658 0.000 2.070 131 E HA -0.241 4.078 4.350 -0.052 0.000 0.197 131 E C 2.060 178.489 176.600 -0.285 0.000 1.004 131 E CA 1.128 57.086 56.400 -0.737 0.000 0.805 131 E CB 0.070 29.604 29.700 -0.276 0.000 0.744 131 E HN 0.200 nan 8.360 nan 0.000 0.451 132 R N -0.277 120.113 120.500 -0.184 0.000 2.083 132 R HA -0.168 4.141 4.340 -0.052 0.000 0.237 132 R C 2.408 178.679 176.300 -0.049 0.000 1.137 132 R CA 1.879 57.921 56.100 -0.097 0.000 0.951 132 R CB -0.539 29.697 30.300 -0.106 0.000 0.851 132 R HN 0.321 nan 8.270 nan 0.000 0.434 133 C N 0.537 119.813 119.300 -0.041 0.000 2.401 133 C HA -0.130 4.299 4.460 -0.052 0.000 0.276 133 C C 2.281 177.303 174.990 0.053 0.000 1.233 133 C CA 1.145 60.187 59.018 0.041 0.000 1.753 133 C CB -1.005 26.789 27.740 0.089 0.000 2.029 133 C HN 0.655 nan 8.230 nan 0.000 0.478 134 D N 0.522 120.936 120.400 0.023 0.000 2.104 134 D HA -0.152 4.457 4.640 -0.052 0.000 0.194 134 D C 2.228 178.567 176.300 0.065 0.000 0.994 134 D CA 1.416 55.468 54.000 0.087 0.000 0.830 134 D CB -0.279 40.637 40.800 0.193 0.000 0.959 134 D HN 0.417 nan 8.370 nan 0.000 0.452 135 E N -0.263 119.958 120.200 0.034 0.000 2.085 135 E HA -0.153 4.166 4.350 -0.052 0.000 0.194 135 E C 2.448 179.058 176.600 0.017 0.000 0.994 135 E CA 0.599 57.013 56.400 0.023 0.000 0.801 135 E CB -0.217 29.485 29.700 0.004 0.000 0.743 135 E HN 0.422 nan 8.360 nan 0.000 0.453 136 L N 0.259 121.493 121.223 0.019 0.000 2.017 136 L HA -0.193 4.116 4.340 -0.052 0.000 0.208 136 L C 2.615 179.491 176.870 0.010 0.000 1.073 136 L CA 1.216 56.064 54.840 0.014 0.000 0.745 136 L CB -0.477 41.602 42.059 0.033 0.000 0.894 136 L HN 0.078 nan 8.230 nan 0.000 0.432 137 A N 0.094 122.937 122.820 0.039 0.000 1.877 137 A HA -0.209 4.080 4.320 -0.052 0.000 0.216 137 A C 2.377 179.976 177.584 0.025 0.000 1.186 137 A CA 1.589 53.653 52.037 0.046 0.000 0.620 137 A CB -0.503 18.554 19.000 0.096 0.000 0.822 137 A HN 0.320 nan 8.150 nan 0.000 0.443 138 R N -0.654 119.865 120.500 0.030 0.000 2.115 138 R HA -0.014 4.295 4.340 -0.052 0.000 0.230 138 R C 2.405 178.707 176.300 0.003 0.000 1.111 138 R CA 0.997 57.110 56.100 0.021 0.000 0.976 138 R CB -0.372 29.945 30.300 0.029 0.000 0.870 138 R HN 0.534 nan 8.270 nan 0.000 0.445 139 A N 1.215 124.033 122.820 -0.003 0.000 1.872 139 A HA -0.023 4.266 4.320 -0.052 0.000 0.214 139 A C 2.338 179.903 177.584 -0.032 0.000 1.187 139 A CA 1.444 53.471 52.037 -0.016 0.000 0.614 139 A CB -0.536 18.454 19.000 -0.016 0.000 0.826 139 A HN 0.349 nan 8.150 nan 0.000 0.442 140 A N -0.186 122.606 122.820 -0.048 0.000 1.969 140 A HA 0.243 4.532 4.320 -0.052 0.000 0.218 140 A C 2.395 179.940 177.584 -0.064 0.000 1.169 140 A CA 1.710 53.698 52.037 -0.080 0.000 0.635 140 A CB -0.874 18.044 19.000 -0.138 0.000 0.810 140 A HN 1.057 nan 8.150 nan 0.000 0.445 141 A N -0.879 121.921 122.820 -0.034 0.000 2.076 141 A HA -0.112 4.177 4.320 -0.052 0.000 0.220 141 A C 2.060 179.632 177.584 -0.019 0.000 1.160 141 A CA 1.787 53.816 52.037 -0.014 0.000 0.653 141 A CB -0.422 18.580 19.000 0.004 0.000 0.801 141 A HN 0.451 nan 8.150 nan 0.000 0.455 142 M N -0.522 119.064 119.600 -0.023 0.000 2.388 142 M HA 0.012 4.461 4.480 -0.052 0.000 0.265 142 M C -0.311 175.972 176.300 -0.029 0.000 1.088 142 M CA 0.871 56.158 55.300 -0.021 0.000 1.134 142 M CB -1.100 31.489 32.600 -0.018 0.000 1.384 142 M HN 0.535 nan 8.290 nan 0.000 0.447 143 N N 0.887 119.563 118.700 -0.041 0.000 2.813 143 N HA 0.272 4.981 4.740 -0.052 0.000 0.282 143 N C -2.687 172.782 175.510 -0.069 0.000 1.748 143 N CA -1.082 51.939 53.050 -0.048 0.000 0.860 143 N CB 0.356 38.815 38.487 -0.047 0.000 1.204 143 N HN 0.068 nan 8.380 nan 0.000 0.490 144 P HA 0.154 nan 4.420 nan 0.000 0.275 144 P C 0.397 177.634 177.300 -0.104 0.000 1.228 144 P CA -0.147 62.897 63.100 -0.094 0.000 0.786 144 P CB 1.222 32.889 31.700 -0.056 0.000 0.927 145 T N -1.635 112.824 114.554 -0.158 0.000 3.328 145 T HA 0.343 4.662 4.350 -0.052 0.000 0.305 145 T C -0.114 174.487 174.700 -0.164 0.000 0.939 145 T CA -0.103 61.916 62.100 -0.134 0.000 0.950 145 T CB -0.189 68.608 68.868 -0.119 0.000 1.182 145 T HN 0.101 nan 8.240 nan 0.000 0.545 146 L N 1.496 122.572 121.223 -0.244 0.000 2.371 146 L HA 0.798 5.107 4.340 -0.052 0.000 0.262 146 L C -1.239 175.600 176.870 -0.052 0.000 1.006 146 L CA -0.914 53.783 54.840 -0.240 0.000 0.818 146 L CB 2.353 44.034 42.059 -0.630 0.000 1.354 146 L HN 0.109 nan 8.230 nan 0.000 0.415 147 E N 0.617 120.867 120.200 0.083 0.000 2.191 147 E HA 0.334 4.653 4.350 -0.052 0.000 0.278 147 E C -0.992 175.800 176.600 0.321 0.000 0.972 147 E CA -0.402 56.103 56.400 0.174 0.000 0.804 147 E CB 1.032 30.801 29.700 0.114 0.000 1.110 147 E HN 0.264 nan 8.360 nan 0.000 0.394 148 D N 1.965 122.553 120.400 0.313 0.000 2.524 148 D HA 0.026 4.635 4.640 -0.052 0.000 0.222 148 D C 0.642 177.034 176.300 0.154 0.000 1.142 148 D CA -0.201 53.908 54.000 0.181 0.000 0.973 148 D CB 0.200 40.979 40.800 -0.034 0.000 1.025 148 D HN 0.474 nan 8.370 nan 0.000 0.519 149 T N -0.491 114.137 114.554 0.124 0.000 2.849 149 T HA -0.102 4.217 4.350 -0.052 0.000 0.270 149 T C 1.870 176.602 174.700 0.053 0.000 1.066 149 T CA 0.953 63.103 62.100 0.083 0.000 1.130 149 T CB -0.190 68.714 68.868 0.061 0.000 0.864 149 T HN 0.287 nan 8.240 nan 0.000 0.481 150 G N -0.390 108.438 108.800 0.046 0.000 2.650 150 G HA2 0.052 3.981 3.960 -0.052 0.000 0.214 150 G HA3 0.052 3.981 3.960 -0.052 0.000 0.214 150 G C 0.246 175.170 174.900 0.040 0.000 1.136 150 G CA -0.424 44.685 45.100 0.014 0.000 0.789 150 G HN 0.706 nan 8.290 nan 0.000 0.536 151 Y N 2.053 122.327 120.300 -0.043 0.000 2.496 151 Y HA 0.301 4.822 4.550 -0.050 0.000 0.334 151 Y C -0.130 175.755 175.900 -0.024 0.000 1.080 151 Y CA -0.452 57.624 58.100 -0.040 0.000 1.355 151 Y CB 0.492 38.930 38.460 -0.037 0.000 1.193 151 Y HN 0.019 nan 8.280 nan 0.000 0.523 152 Q N 6.290 125.717 119.800 -0.622 0.000 2.339 152 Q HA 0.191 4.501 4.340 -0.052 0.000 0.268 152 Q C 0.640 176.265 176.000 -0.624 0.000 1.027 152 Q CA -0.402 55.092 55.803 -0.515 0.000 0.759 152 Q CB 2.180 30.779 28.738 -0.231 0.000 1.244 152 Q HN 0.771 nan 8.270 nan 0.000 0.464 153 V N 2.535 122.119 119.914 -0.550 0.000 2.246 153 V HA -0.373 3.716 4.120 -0.052 0.000 0.237 153 V C 1.806 177.789 176.094 -0.184 0.000 1.025 153 V CA 2.354 64.452 62.300 -0.336 0.000 0.993 153 V CB -0.526 31.184 31.823 -0.187 0.000 0.642 153 V HN 0.927 nan 8.190 nan 0.000 0.466 154 E N -1.037 119.088 120.200 -0.126 0.000 2.950 154 E HA -0.301 4.018 4.350 -0.052 0.000 0.208 154 E C 0.556 177.122 176.600 -0.057 0.000 0.906 154 E CA 2.693 59.046 56.400 -0.078 0.000 1.607 154 E CB -0.557 29.098 29.700 -0.074 0.000 1.582 154 E HN 0.394 nan 8.360 nan 0.000 0.440 155 V N 0.000 119.880 119.914 -0.057 0.000 2.409 155 V HA 0.000 4.089 4.120 -0.052 0.000 0.244 155 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 155 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556