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 3etr_1_A DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 A N 4.132 126.947 122.820 -0.009 0.000 2.566 3 A HA 0.695 5.015 4.320 -0.001 0.000 0.297 3 A C -1.008 176.565 177.584 -0.017 0.000 1.059 3 A CA -0.831 51.198 52.037 -0.013 0.000 0.691 3 A CB 1.420 20.416 19.000 -0.007 0.000 1.282 3 A HN 0.740 nan 8.150 nan 0.000 0.401 4 D N 1.303 121.683 120.400 -0.033 0.000 2.329 4 D HA 0.267 4.906 4.640 -0.001 0.000 0.246 4 D C -0.176 176.106 176.300 -0.029 0.000 1.111 4 D CA 0.208 54.181 54.000 -0.045 0.000 0.941 4 D CB 1.032 41.776 40.800 -0.093 0.000 1.169 4 D HN 0.580 nan 8.370 nan 0.000 0.441 5 E N 0.586 120.779 120.200 -0.010 0.000 2.313 5 E HA 0.231 4.581 4.350 -0.001 0.000 0.276 5 E C -0.380 176.252 176.600 0.053 0.000 1.031 5 E CA -0.671 55.747 56.400 0.029 0.000 0.857 5 E CB 1.335 31.065 29.700 0.049 0.000 1.040 5 E HN 0.138 nan 8.360 nan 0.000 0.408 6 L N 3.825 125.107 121.223 0.099 0.000 2.276 6 L HA 0.282 4.621 4.340 -0.001 0.000 0.286 6 L C -1.160 175.892 176.870 0.304 0.000 1.061 6 L CA -0.369 54.607 54.840 0.228 0.000 0.807 6 L CB 1.198 43.355 42.059 0.163 0.000 1.177 6 L HN 0.261 nan 8.230 nan 0.000 0.429 7 V N 7.212 127.395 119.914 0.448 0.000 2.483 7 V HA 0.635 4.754 4.120 -0.001 0.000 0.297 7 V C -0.395 175.797 176.094 0.164 0.000 1.027 7 V CA -0.345 62.048 62.300 0.156 0.000 0.855 7 V CB 1.044 32.938 31.823 0.118 0.000 0.995 7 V HN 0.784 nan 8.190 nan 0.000 0.424 8 F N 2.951 122.787 119.950 -0.188 0.000 2.789 8 F HA 0.879 5.406 4.527 -0.001 0.000 0.319 8 F C -1.991 173.619 175.800 -0.316 0.000 1.168 8 F CA -1.469 56.462 58.000 -0.114 0.000 0.934 8 F CB 1.506 40.495 39.000 -0.018 0.000 1.375 8 F HN 0.242 nan 8.300 nan 0.000 0.480 9 F N 0.987 120.957 119.950 0.033 0.000 2.551 9 F HA 0.752 5.279 4.527 -0.001 0.000 0.316 9 F C -0.755 175.070 175.800 0.042 0.000 1.089 9 F CA -1.197 56.771 58.000 -0.054 0.000 0.915 9 F CB 2.380 41.368 39.000 -0.020 0.000 1.186 9 F HN 0.398 nan 8.300 nan 0.000 0.456 10 V N 2.785 122.777 119.914 0.129 0.000 2.525 10 V HA 0.295 4.415 4.120 -0.001 0.000 0.299 10 V C -0.497 175.649 176.094 0.086 0.000 1.034 10 V CA -1.394 60.982 62.300 0.126 0.000 0.863 10 V CB 1.531 33.420 31.823 0.110 0.000 0.999 10 V HN 0.819 nan 8.190 nan 0.000 0.423 11 N N 3.909 122.647 118.700 0.064 0.000 2.708 11 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 11 N C 1.250 176.787 175.510 0.046 0.000 1.017 11 N CA 1.637 54.703 53.050 0.026 0.000 0.742 11 N CB -0.986 37.501 38.487 0.000 0.000 0.943 11 N HN 1.595 nan 8.380 nan 0.000 0.539 12 G N -1.674 107.180 108.800 0.090 0.000 2.179 12 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.260 12 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.260 12 G C -0.007 175.014 174.900 0.201 0.000 0.977 12 G CA 0.798 45.962 45.100 0.108 0.000 0.641 12 G HN 0.533 nan 8.290 nan 0.000 0.533 13 K N 0.507 121.002 120.400 0.158 0.000 2.159 13 K HA 0.462 4.782 4.320 -0.001 0.000 0.266 13 K C 0.145 176.720 176.600 -0.041 0.000 0.975 13 K CA -0.732 55.604 56.287 0.081 0.000 0.865 13 K CB 1.829 34.331 32.500 0.003 0.000 1.087 13 K HN 0.190 nan 8.250 nan 0.000 0.446 14 K N 2.304 122.588 120.400 -0.195 0.000 2.322 14 K HA 0.166 4.485 4.320 -0.001 0.000 0.283 14 K C -0.919 175.373 176.600 -0.512 0.000 1.042 14 K CA -0.389 55.487 56.287 -0.684 0.000 0.958 14 K CB 0.701 32.855 32.500 -0.576 0.000 0.984 14 K HN 0.265 nan 8.250 nan 0.000 0.473 15 V N 5.115 124.613 119.914 -0.693 0.000 2.448 15 V HA 0.306 4.425 4.120 -0.001 0.000 0.295 15 V C -0.741 175.067 176.094 -0.477 0.000 1.025 15 V CA -0.952 60.998 62.300 -0.582 0.000 0.859 15 V CB 1.668 32.923 31.823 -0.948 0.000 0.988 15 V HN 0.538 nan 8.190 nan 0.000 0.431 16 V N 3.871 123.642 119.914 -0.237 0.000 2.350 16 V HA 0.452 4.572 4.120 -0.001 0.000 0.285 16 V C -0.290 175.792 176.094 -0.020 0.000 1.014 16 V CA -0.551 61.685 62.300 -0.106 0.000 0.831 16 V CB 1.643 33.423 31.823 -0.071 0.000 1.000 16 V HN 0.942 nan 8.190 nan 0.000 0.433 17 E N 4.416 124.639 120.200 0.039 0.000 2.073 17 E HA 0.358 4.707 4.350 -0.001 0.000 0.269 17 E C 0.725 177.374 176.600 0.081 0.000 0.917 17 E CA -0.291 56.172 56.400 0.105 0.000 0.757 17 E CB 1.110 30.903 29.700 0.155 0.000 1.111 17 E HN 0.496 nan 8.360 nan 0.000 0.410 18 K N 3.119 123.557 120.400 0.063 0.000 2.366 18 K HA 0.084 4.404 4.320 -0.001 0.000 0.198 18 K C -0.089 176.536 176.600 0.042 0.000 1.044 18 K CA 0.367 56.680 56.287 0.044 0.000 0.973 18 K CB 0.277 32.796 32.500 0.031 0.000 0.767 18 K HN 0.356 nan 8.250 nan 0.000 0.475 19 N N 0.881 119.617 118.700 0.059 0.000 2.672 19 N HA 0.137 4.877 4.740 -0.001 0.000 0.295 19 N C -1.193 174.357 175.510 0.066 0.000 1.924 19 N CA -0.094 52.986 53.050 0.051 0.000 0.851 19 N CB 1.408 39.922 38.487 0.045 0.000 1.281 19 N HN 0.034 nan 8.380 nan 0.000 0.494 20 A N 0.755 123.611 122.820 0.061 0.000 2.548 20 A HA -0.013 4.307 4.320 -0.001 0.000 0.247 20 A C 0.376 177.985 177.584 0.042 0.000 1.067 20 A CA 0.357 52.428 52.037 0.057 0.000 0.757 20 A CB 0.213 19.228 19.000 0.026 0.000 0.996 20 A HN 0.298 nan 8.150 nan 0.000 0.504 21 D N 3.595 124.028 120.400 0.055 0.000 2.295 21 D HA 0.272 4.912 4.640 -0.001 0.000 0.248 21 D C -1.558 174.755 176.300 0.022 0.000 1.154 21 D CA -1.798 52.225 54.000 0.039 0.000 0.857 21 D CB 1.340 42.170 40.800 0.050 0.000 1.117 21 D HN 0.168 nan 8.370 nan 0.000 0.468 22 P HA -0.163 nan 4.420 nan 0.000 0.218 22 P C 0.474 177.775 177.300 0.003 0.000 1.150 22 P CA 1.250 64.349 63.100 -0.001 0.000 0.841 22 P CB 0.301 32.000 31.700 -0.002 0.000 0.784 23 E N -2.001 118.208 120.200 0.014 0.000 2.489 23 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 23 E C 0.019 176.635 176.600 0.028 0.000 1.057 23 E CA 0.165 56.576 56.400 0.018 0.000 0.866 23 E CB -0.228 29.484 29.700 0.021 0.000 0.916 23 E HN 0.209 nan 8.360 nan 0.000 0.500 24 T N 2.475 117.051 114.554 0.038 0.000 2.769 24 T HA 0.047 4.396 4.350 -0.001 0.000 0.293 24 T C 0.382 175.105 174.700 0.038 0.000 0.931 24 T CA -0.084 62.055 62.100 0.065 0.000 1.139 24 T CB 0.624 69.565 68.868 0.122 0.000 0.881 24 T HN 0.150 nan 8.240 nan 0.000 0.532 25 T N 1.851 116.434 114.554 0.048 0.000 2.899 25 T HA 0.248 4.598 4.350 -0.001 0.000 0.295 25 T C 1.425 176.155 174.700 0.050 0.000 1.033 25 T CA -1.003 61.115 62.100 0.030 0.000 1.084 25 T CB 0.735 69.623 68.868 0.035 0.000 0.979 25 T HN 0.269 nan 8.240 nan 0.000 0.532 26 L N 2.249 123.475 121.223 0.006 0.000 2.042 26 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 26 L C 2.217 179.147 176.870 0.099 0.000 1.076 26 L CA 1.676 56.531 54.840 0.026 0.000 0.749 26 L CB -1.287 40.748 42.059 -0.040 0.000 0.893 26 L HN 0.796 nan 8.230 nan 0.000 0.432 27 L N -0.106 121.156 121.223 0.066 0.000 2.012 27 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 27 L C 2.520 179.438 176.870 0.080 0.000 1.073 27 L CA 2.195 57.073 54.840 0.064 0.000 0.748 27 L CB -1.164 40.922 42.059 0.045 0.000 0.891 27 L HN 0.321 nan 8.230 nan 0.000 0.431 28 A N -1.817 121.056 122.820 0.088 0.000 1.933 28 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 28 A C 2.289 179.934 177.584 0.102 0.000 1.175 28 A CA 1.821 53.908 52.037 0.082 0.000 0.628 28 A CB -1.110 17.938 19.000 0.080 0.000 0.814 28 A HN 0.605 nan 8.150 nan 0.000 0.444 29 Y N 0.263 120.588 120.300 0.042 0.000 2.200 29 Y HA -0.114 4.436 4.550 -0.001 0.000 0.290 29 Y C 2.096 178.040 175.900 0.073 0.000 1.137 29 Y CA 1.665 59.806 58.100 0.069 0.000 1.163 29 Y CB -0.173 38.351 38.460 0.107 0.000 0.988 29 Y HN 0.216 nan 8.280 nan 0.000 0.518 30 L N -0.363 121.005 121.223 0.242 0.000 1.990 30 L HA -0.305 4.035 4.340 -0.001 0.000 0.213 30 L C 2.549 179.441 176.870 0.036 0.000 1.072 30 L CA 1.908 56.835 54.840 0.145 0.000 0.755 30 L CB -0.537 41.594 42.059 0.121 0.000 0.889 30 L HN 0.184 nan 8.230 nan 0.000 0.432 31 R N -0.614 119.900 120.500 0.024 0.000 2.073 31 R HA -0.047 4.292 4.340 -0.001 0.000 0.229 31 R C 2.099 178.382 176.300 -0.028 0.000 1.120 31 R CA 1.010 57.110 56.100 0.000 0.000 0.967 31 R CB -0.044 30.264 30.300 0.014 0.000 0.862 31 R HN 0.327 nan 8.270 nan 0.000 0.436 32 R N -0.678 119.790 120.500 -0.052 0.000 2.404 32 R HA 0.165 4.504 4.340 -0.001 0.000 0.237 32 R C 1.575 177.792 176.300 -0.138 0.000 0.907 32 R CA -0.058 56.000 56.100 -0.070 0.000 1.063 32 R CB 0.603 30.881 30.300 -0.038 0.000 1.134 32 R HN -0.098 nan 8.270 nan 0.000 0.529 33 K N 0.551 120.800 120.400 -0.252 0.000 2.312 33 K HA 0.234 4.554 4.320 -0.001 0.000 0.206 33 K C 1.658 178.089 176.600 -0.282 0.000 1.121 33 K CA 0.603 56.660 56.287 -0.384 0.000 0.923 33 K CB 0.381 32.310 32.500 -0.952 0.000 1.162 33 K HN 0.059 nan 8.250 nan 0.000 0.478 34 L N -0.195 120.886 121.223 -0.236 0.000 2.446 34 L HA 0.147 4.487 4.340 -0.001 0.000 0.219 34 L C 0.904 177.741 176.870 -0.056 0.000 1.116 34 L CA 0.708 55.486 54.840 -0.102 0.000 0.844 34 L CB -0.005 42.052 42.059 -0.005 0.000 0.970 34 L HN 0.444 nan 8.230 nan 0.000 0.457 35 G N 1.087 109.855 108.800 -0.054 0.000 2.149 35 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.235 35 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.235 35 G C 0.004 174.893 174.900 -0.019 0.000 1.018 35 G CA -0.261 44.818 45.100 -0.034 0.000 0.728 35 G HN 0.228 nan 8.290 nan 0.000 0.508 36 L N -0.026 121.190 121.223 -0.011 0.000 2.335 36 L HA 0.476 4.815 4.340 -0.001 0.000 0.268 36 L C 1.371 178.235 176.870 -0.011 0.000 1.037 36 L CA -0.782 54.053 54.840 -0.007 0.000 0.895 36 L CB 1.038 43.100 42.059 0.006 0.000 1.266 36 L HN 0.121 nan 8.230 nan 0.000 0.439 37 R N 0.953 121.443 120.500 -0.017 0.000 2.334 37 R HA 0.110 4.449 4.340 -0.001 0.000 0.220 37 R C 2.003 178.274 176.300 -0.050 0.000 0.917 37 R CA 0.336 56.423 56.100 -0.021 0.000 1.073 37 R CB 0.305 30.601 30.300 -0.007 0.000 1.056 37 R HN 0.735 nan 8.270 nan 0.000 0.506 38 G N 0.609 109.377 108.800 -0.053 0.000 2.469 38 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.220 38 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.220 38 G C 0.511 175.340 174.900 -0.118 0.000 1.136 38 G CA 0.735 45.788 45.100 -0.078 0.000 0.759 38 G HN 0.227 nan 8.290 nan 0.000 0.562 39 T N 2.392 116.892 114.554 -0.091 0.000 2.814 39 T HA 0.427 4.777 4.350 -0.001 0.000 0.297 39 T C -0.040 174.587 174.700 -0.121 0.000 0.956 39 T CA -0.152 61.892 62.100 -0.093 0.000 1.123 39 T CB 1.373 70.218 68.868 -0.039 0.000 0.902 39 T HN 0.036 nan 8.240 nan 0.000 0.528 40 K N 2.174 122.460 120.400 -0.190 0.000 2.221 40 K HA 0.492 4.811 4.320 -0.001 0.000 0.243 40 K C -0.657 175.909 176.600 -0.056 0.000 0.968 40 K CA -1.181 54.957 56.287 -0.248 0.000 0.846 40 K CB 1.965 33.984 32.500 -0.802 0.000 1.141 40 K HN 0.361 nan 8.250 nan 0.000 0.434 41 L N 1.236 122.503 121.223 0.073 0.000 2.261 41 L HA 0.372 4.711 4.340 -0.001 0.000 0.289 41 L C 0.826 177.859 176.870 0.272 0.000 1.059 41 L CA 0.555 55.481 54.840 0.143 0.000 0.816 41 L CB 0.817 42.954 42.059 0.130 0.000 1.191 41 L HN 0.869 nan 8.230 nan 0.000 0.431 42 G N 2.341 111.267 108.800 0.209 0.000 2.850 42 G HA2 0.120 4.080 3.960 -0.001 0.000 0.211 42 G HA3 0.120 4.080 3.960 -0.001 0.000 0.211 42 G C 0.770 175.743 174.900 0.121 0.000 1.124 42 G CA 0.689 45.917 45.100 0.213 0.000 0.769 42 G HN 0.894 nan 8.290 nan 0.000 0.535 43 C N -4.461 114.896 119.300 0.095 0.000 5.148 43 C HA 0.493 4.953 4.460 -0.001 0.000 0.459 43 C C 1.972 176.996 174.990 0.057 0.000 0.983 43 C CA 0.782 59.841 59.018 0.068 0.000 2.456 43 C CB 0.006 27.785 27.740 0.065 0.000 2.993 43 C HN 1.554 nan 8.230 nan 0.000 0.393 44 G N 2.681 111.516 108.800 0.058 0.000 2.155 44 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 44 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 44 G C 0.179 175.103 174.900 0.041 0.000 0.983 44 G CA 1.334 46.462 45.100 0.048 0.000 0.676 44 G HN 1.334 nan 8.290 nan 0.000 0.528 45 E N -1.729 118.496 120.200 0.042 0.000 2.810 45 E HA 0.455 4.804 4.350 -0.001 0.000 0.214 45 E C 1.437 178.060 176.600 0.038 0.000 0.980 45 E CA 0.239 56.661 56.400 0.037 0.000 1.159 45 E CB 0.273 29.993 29.700 0.033 0.000 1.047 45 E HN 1.506 nan 8.360 nan 0.000 0.484 46 G N 0.541 109.367 108.800 0.043 0.000 2.184 46 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.264 46 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.264 46 G C 0.964 175.894 174.900 0.049 0.000 0.975 46 G CA 0.193 45.319 45.100 0.044 0.000 0.642 46 G HN 0.576 nan 8.290 nan 0.000 0.536 47 G N -0.339 108.492 108.800 0.053 0.000 2.539 47 G HA2 0.160 4.120 3.960 -0.001 0.000 0.215 47 G HA3 0.160 4.120 3.960 -0.001 0.000 0.215 47 G C 1.857 176.801 174.900 0.073 0.000 1.141 47 G CA 2.153 47.288 45.100 0.058 0.000 0.806 47 G HN 1.552 nan 8.290 nan 0.000 0.533 48 C N -1.975 117.374 119.300 0.081 0.000 3.188 48 C HA 0.577 5.037 4.460 -0.001 0.000 0.315 48 C C 2.187 177.242 174.990 0.107 0.000 1.285 48 C CA 0.502 59.581 59.018 0.100 0.000 1.729 48 C CB -0.127 27.676 27.740 0.105 0.000 2.257 48 C HN 1.095 nan 8.230 nan 0.000 0.645 49 G N 1.092 109.947 108.800 0.091 0.000 2.166 49 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.260 49 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.260 49 G C 1.224 176.167 174.900 0.072 0.000 0.986 49 G CA 0.799 45.951 45.100 0.088 0.000 0.683 49 G HN 1.474 nan 8.290 nan 0.000 0.527 50 A N -0.330 122.529 122.820 0.064 0.000 2.019 50 A HA 0.084 4.403 4.320 -0.001 0.000 0.219 50 A C 2.525 180.091 177.584 -0.031 0.000 1.164 50 A CA 2.337 54.382 52.037 0.014 0.000 0.644 50 A CB -0.811 18.214 19.000 0.042 0.000 0.805 50 A HN 1.838 nan 8.150 nan 0.000 0.449 51 C N -1.472 117.831 119.300 0.005 0.000 2.559 51 C HA 0.353 4.813 4.460 -0.001 0.000 0.300 51 C C 0.817 175.811 174.990 0.006 0.000 1.288 51 C CA -0.478 58.540 59.018 -0.001 0.000 1.699 51 C CB -2.329 25.423 27.740 0.020 0.000 1.819 51 C HN 0.324 nan 8.230 nan 0.000 0.600 52 T N 2.900 117.463 114.554 0.015 0.000 2.867 52 T HA 0.396 4.746 4.350 -0.001 0.000 0.297 52 T C 0.375 175.075 174.700 -0.001 0.000 0.989 52 T CA 0.727 62.840 62.100 0.021 0.000 1.159 52 T CB 0.532 69.429 68.868 0.048 0.000 0.928 52 T HN 0.798 nan 8.240 nan 0.000 0.538 53 V N 1.821 121.728 119.914 -0.011 0.000 3.126 53 V HA 0.729 4.848 4.120 -0.001 0.000 0.314 53 V C -0.336 175.727 176.094 -0.051 0.000 1.138 53 V CA -1.517 60.764 62.300 -0.032 0.000 1.034 53 V CB 2.180 33.985 31.823 -0.030 0.000 1.075 53 V HN 0.839 nan 8.190 nan 0.000 0.442 54 M N 2.198 121.764 119.600 -0.058 0.000 2.264 54 M HA 0.639 5.119 4.480 -0.001 0.000 0.352 54 M C -1.440 174.752 176.300 -0.179 0.000 1.173 54 M CA -0.479 54.767 55.300 -0.091 0.000 1.075 54 M CB 1.079 33.684 32.600 0.007 0.000 1.621 54 M HN 0.715 nan 8.290 nan 0.000 0.457 55 L N 2.822 123.798 121.223 -0.411 0.000 2.342 55 L HA 0.647 4.986 4.340 -0.001 0.000 0.271 55 L C -0.634 175.998 176.870 -0.397 0.000 1.008 55 L CA -0.677 53.889 54.840 -0.457 0.000 0.818 55 L CB 2.255 43.909 42.059 -0.675 0.000 1.296 55 L HN 0.641 nan 8.230 nan 0.000 0.427 56 S N 1.329 116.967 115.700 -0.104 0.000 2.557 56 S HA 0.694 5.163 4.470 -0.001 0.000 0.291 56 S C -1.116 173.526 174.600 0.071 0.000 1.116 56 S CA -0.889 57.353 58.200 0.071 0.000 0.992 56 S CB 2.116 65.464 63.200 0.246 0.000 1.028 56 S HN 0.664 nan 8.310 nan 0.000 0.484 57 K N 0.678 121.133 120.400 0.091 0.000 2.556 57 K HA 0.497 4.816 4.320 -0.001 0.000 0.274 57 K C -1.805 174.852 176.600 0.096 0.000 0.966 57 K CA -1.001 55.360 56.287 0.123 0.000 0.865 57 K CB 0.968 33.575 32.500 0.179 0.000 1.444 57 K HN 0.460 nan 8.250 nan 0.000 0.433 58 Y N 1.864 122.174 120.300 0.016 0.000 2.393 58 Y HA 0.122 4.672 4.550 -0.001 0.000 0.338 58 Y C -0.397 175.510 175.900 0.012 0.000 1.029 58 Y CA 0.013 58.112 58.100 -0.002 0.000 1.239 58 Y CB 0.923 39.384 38.460 0.000 0.000 1.170 58 Y HN 0.690 nan 8.280 nan 0.000 0.515 59 D N 6.865 127.058 120.400 -0.346 0.000 2.453 59 D HA 0.051 4.691 4.640 -0.001 0.000 0.223 59 D C -0.074 176.077 176.300 -0.249 0.000 1.183 59 D CA -0.194 53.679 54.000 -0.212 0.000 0.933 59 D CB 0.307 40.975 40.800 -0.220 0.000 1.038 59 D HN 0.566 nan 8.370 nan 0.000 0.513 60 R N 3.900 124.473 120.500 0.122 0.000 3.955 60 R HA -0.002 4.338 4.340 -0.001 0.000 0.170 60 R C 0.345 176.695 176.300 0.083 0.000 1.821 60 R CA 0.238 56.493 56.100 0.259 0.000 1.329 60 R CB -0.259 30.190 30.300 0.248 0.000 1.345 60 R HN 0.562 nan 8.270 nan 0.000 0.763 61 L N -0.852 120.371 121.223 -0.001 0.000 1.276 61 L HA -0.069 4.270 4.340 -0.001 0.000 0.093 61 L C 0.755 177.587 176.870 -0.063 0.000 1.433 61 L CA 0.340 55.167 54.840 -0.022 0.000 1.166 61 L CB -0.080 41.958 42.059 -0.034 0.000 2.405 61 L HN 0.078 nan 8.230 nan 0.000 0.460 62 Q N 1.482 121.203 119.800 -0.132 0.000 2.482 62 Q HA 0.021 4.360 4.340 -0.001 0.000 0.209 62 Q C 0.474 176.371 176.000 -0.172 0.000 0.961 62 Q CA 1.032 56.746 55.803 -0.148 0.000 0.945 62 Q CB -0.164 28.464 28.738 -0.184 0.000 1.012 62 Q HN 0.717 nan 8.270 nan 0.000 0.515 63 D N 0.969 121.249 120.400 -0.200 0.000 3.685 63 D HA -0.247 4.393 4.640 -0.001 0.000 0.152 63 D C -0.677 175.198 176.300 -0.709 0.000 0.966 63 D CA 1.522 55.356 54.000 -0.276 0.000 1.085 63 D CB -0.343 40.424 40.800 -0.056 0.000 0.521 63 D HN 0.053 nan 8.370 nan 0.000 0.543 64 K N -0.181 119.974 120.400 -0.407 0.000 6.729 64 K HA -0.129 4.191 4.320 -0.001 0.000 0.698 64 K C -0.442 175.859 176.600 -0.498 0.000 2.405 64 K CA 0.892 56.972 56.287 -0.345 0.000 1.737 64 K CB -1.280 31.070 32.500 -0.251 0.000 1.870 64 K HN 0.415 nan 8.250 nan 0.000 0.294 65 I N 4.753 125.171 120.570 -0.254 0.000 2.618 65 I HA 0.018 4.187 4.170 -0.001 0.000 0.284 65 I C 1.406 177.293 176.117 -0.384 0.000 1.146 65 I CA 0.025 61.188 61.300 -0.228 0.000 1.425 65 I CB 0.111 38.042 38.000 -0.115 0.000 1.383 65 I HN 0.407 nan 8.210 nan 0.000 0.562 66 I N 3.701 124.067 120.570 -0.340 0.000 2.562 66 I HA 0.524 4.693 4.170 -0.001 0.000 0.301 66 I C -0.767 175.160 176.117 -0.316 0.000 1.003 66 I CA -0.617 60.510 61.300 -0.288 0.000 1.127 66 I CB 1.632 39.583 38.000 -0.082 0.000 1.304 66 I HN 0.407 nan 8.210 nan 0.000 0.446 67 H N 5.962 125.104 119.070 0.120 0.000 2.547 67 H HA 0.625 5.181 4.556 -0.000 0.000 0.342 67 H C -1.136 174.287 175.328 0.159 0.000 1.048 67 H CA -0.518 55.565 56.048 0.058 0.000 1.204 67 H CB 1.681 31.423 29.762 -0.033 0.000 1.493 67 H HN 0.749 nan 8.280 nan 0.000 0.511 68 F N -0.509 119.482 119.950 0.069 0.000 2.686 68 F HA 0.610 5.136 4.527 -0.001 0.000 0.311 68 F C -0.499 175.312 175.800 0.019 0.000 1.128 68 F CA -1.195 56.814 58.000 0.015 0.000 0.946 68 F CB 1.126 40.120 39.000 -0.011 0.000 1.336 68 F HN 0.368 nan 8.300 nan 0.000 0.457 69 S N 1.085 116.861 115.700 0.126 0.000 2.722 69 S HA 0.980 5.449 4.470 -0.001 0.000 0.292 69 S C -0.628 174.031 174.600 0.099 0.000 1.135 69 S CA -0.203 58.011 58.200 0.024 0.000 1.003 69 S CB 1.606 64.822 63.200 0.027 0.000 1.067 69 S HN 1.759 nan 8.310 nan 0.000 0.546 70 A N 1.011 123.854 122.820 0.038 0.000 2.605 70 A HA 0.615 4.934 4.320 -0.001 0.000 0.294 70 A C -1.355 176.251 177.584 0.037 0.000 1.062 70 A CA -1.017 51.061 52.037 0.068 0.000 0.682 70 A CB 0.847 19.887 19.000 0.067 0.000 1.278 70 A HN 0.723 nan 8.150 nan 0.000 0.410 71 N N 1.602 120.330 118.700 0.046 0.000 2.399 71 N HA 0.311 5.050 4.740 -0.001 0.000 0.259 71 N C 1.239 176.766 175.510 0.027 0.000 1.160 71 N CA 0.642 53.714 53.050 0.037 0.000 0.946 71 N CB 1.587 40.100 38.487 0.044 0.000 1.156 71 N HN 0.791 nan 8.380 nan 0.000 0.489 72 A N 1.827 124.658 122.820 0.019 0.000 2.076 72 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 72 A C 2.188 179.785 177.584 0.023 0.000 1.160 72 A CA 1.237 53.283 52.037 0.015 0.000 0.653 72 A CB -0.588 18.422 19.000 0.017 0.000 0.801 72 A HN 0.869 nan 8.150 nan 0.000 0.455 73 C N -2.311 117.007 119.300 0.029 0.000 2.456 73 C HA 0.319 4.779 4.460 -0.001 0.000 0.279 73 C C 1.977 176.985 174.990 0.029 0.000 1.427 73 C CA 0.498 59.536 59.018 0.034 0.000 1.778 73 C CB -1.396 26.368 27.740 0.040 0.000 1.842 73 C HN 0.464 nan 8.230 nan 0.000 0.531 74 L N 0.534 121.772 121.223 0.026 0.000 2.638 74 L HA 0.333 4.672 4.340 -0.001 0.000 0.232 74 L C 1.573 178.451 176.870 0.013 0.000 1.099 74 L CA 0.222 55.075 54.840 0.021 0.000 0.883 74 L CB -0.229 41.846 42.059 0.026 0.000 1.136 74 L HN 0.236 nan 8.230 nan 0.000 0.492 75 A N 2.012 124.836 122.820 0.006 0.000 2.376 75 A HA 0.418 4.738 4.320 -0.001 0.000 0.298 75 A C -2.318 175.244 177.584 -0.038 0.000 1.271 75 A CA -1.179 50.851 52.037 -0.011 0.000 0.926 75 A CB -0.553 18.435 19.000 -0.021 0.000 1.141 75 A HN -0.090 nan 8.150 nan 0.000 0.539 76 P HA 0.040 nan 4.420 nan 0.000 0.267 76 P C 1.219 178.446 177.300 -0.122 0.000 1.205 76 P CA -0.117 62.949 63.100 -0.056 0.000 0.765 76 P CB 0.385 32.062 31.700 -0.038 0.000 0.828 77 I N 0.486 120.951 120.570 -0.175 0.000 2.335 77 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 77 I C 1.375 177.312 176.117 -0.299 0.000 1.129 77 I CA 1.516 62.596 61.300 -0.366 0.000 1.402 77 I CB -1.115 36.600 38.000 -0.475 0.000 1.069 77 I HN 0.160 nan 8.210 nan 0.000 0.424 78 C N 2.108 121.316 119.300 -0.153 0.000 2.409 78 C HA -0.113 4.347 4.460 -0.001 0.000 0.284 78 C C 3.018 177.973 174.990 -0.059 0.000 1.354 78 C CA 1.617 60.583 59.018 -0.087 0.000 1.787 78 C CB -1.818 25.890 27.740 -0.054 0.000 1.900 78 C HN 0.731 nan 8.230 nan 0.000 0.520 79 T N -1.357 113.158 114.554 -0.066 0.000 3.072 79 T HA 0.046 4.396 4.350 -0.001 0.000 0.266 79 T C 1.121 175.812 174.700 -0.017 0.000 1.127 79 T CA 0.914 62.998 62.100 -0.026 0.000 1.107 79 T CB -0.351 68.507 68.868 -0.015 0.000 0.910 79 T HN 0.537 nan 8.240 nan 0.000 0.513 80 L N 0.266 121.430 121.223 -0.097 0.000 2.628 80 L HA 0.332 4.672 4.340 -0.001 0.000 0.229 80 L C 0.760 177.657 176.870 0.046 0.000 1.137 80 L CA -0.581 54.189 54.840 -0.117 0.000 0.909 80 L CB -0.716 41.084 42.059 -0.432 0.000 1.137 80 L HN 0.274 nan 8.230 nan 0.000 0.470 81 H N 0.641 119.725 119.070 0.023 0.000 3.157 81 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 81 H C 0.358 175.833 175.328 0.245 0.000 0.961 81 H CA 0.667 56.788 56.048 0.121 0.000 1.428 81 H CB -0.041 29.729 29.762 0.014 0.000 1.459 81 H HN 0.161 nan 8.280 nan 0.000 0.566 82 H N 0.650 119.604 119.070 -0.193 0.000 2.992 82 H HA -0.163 4.393 4.556 -0.001 0.000 0.266 82 H C -0.737 174.658 175.328 0.112 0.000 1.200 82 H CA 0.779 56.796 56.048 -0.052 0.000 1.135 82 H CB -1.888 27.800 29.762 -0.123 0.000 1.282 82 H HN 0.278 nan 8.280 nan 0.000 0.351 83 V N -0.487 119.585 119.914 0.263 0.000 2.630 83 V HA 0.796 4.916 4.120 -0.001 0.000 0.305 83 V C 0.605 176.863 176.094 0.273 0.000 1.046 83 V CA -0.330 62.094 62.300 0.207 0.000 0.934 83 V CB 2.067 33.968 31.823 0.131 0.000 1.003 83 V HN 0.468 nan 8.190 nan 0.000 0.451 84 A N 3.904 126.831 122.820 0.179 0.000 2.271 84 A HA 0.770 5.089 4.320 -0.001 0.000 0.317 84 A C -0.678 176.972 177.584 0.110 0.000 1.245 84 A CA -0.446 51.700 52.037 0.181 0.000 0.857 84 A CB 0.953 19.997 19.000 0.073 0.000 1.175 84 A HN 0.640 nan 8.150 nan 0.000 0.512 85 V N 2.512 122.517 119.914 0.151 0.000 2.472 85 V HA 0.569 4.689 4.120 -0.001 0.000 0.290 85 V C 0.192 176.317 176.094 0.052 0.000 1.037 85 V CA -0.260 62.089 62.300 0.083 0.000 0.908 85 V CB 1.626 33.534 31.823 0.142 0.000 0.985 85 V HN 0.907 nan 8.190 nan 0.000 0.454 86 T N 2.992 117.543 114.554 -0.004 0.000 2.812 86 T HA 0.601 4.951 4.350 -0.001 0.000 0.282 86 T C 0.113 174.768 174.700 -0.074 0.000 0.990 86 T CA -0.546 61.526 62.100 -0.047 0.000 0.960 86 T CB 1.613 70.437 68.868 -0.072 0.000 0.948 86 T HN 0.922 nan 8.240 nan 0.000 0.438 87 T N -0.998 113.506 114.554 -0.083 0.000 2.919 87 T HA 0.478 4.828 4.350 -0.001 0.000 0.282 87 T C 1.490 176.106 174.700 -0.140 0.000 1.020 87 T CA -0.664 61.386 62.100 -0.082 0.000 0.994 87 T CB 1.146 69.991 68.868 -0.039 0.000 1.180 87 T HN 0.187 nan 8.240 nan 0.000 0.566 88 V N 1.557 121.401 119.914 -0.117 0.000 2.324 88 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 88 V C 2.661 178.681 176.094 -0.123 0.000 1.060 88 V CA 2.655 64.877 62.300 -0.129 0.000 1.042 88 V CB -0.970 30.802 31.823 -0.085 0.000 0.650 88 V HN 0.974 nan 8.190 nan 0.000 0.450 89 E N -0.007 120.141 120.200 -0.087 0.000 2.347 89 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 89 E C 2.129 178.681 176.600 -0.079 0.000 1.008 89 E CA 1.162 57.522 56.400 -0.067 0.000 0.852 89 E CB -0.768 28.907 29.700 -0.041 0.000 0.783 89 E HN 0.628 nan 8.360 nan 0.000 0.505 90 G N 2.297 111.029 108.800 -0.114 0.000 2.534 90 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.217 90 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.217 90 G C 1.698 176.493 174.900 -0.176 0.000 1.128 90 G CA 0.805 45.829 45.100 -0.126 0.000 0.784 90 G HN 0.474 nan 8.290 nan 0.000 0.542 91 I N -3.346 117.079 120.570 -0.242 0.000 3.526 91 I HA 0.576 4.746 4.170 -0.001 0.000 0.294 91 I C 0.808 176.888 176.117 -0.062 0.000 1.229 91 I CA 0.508 61.633 61.300 -0.292 0.000 1.408 91 I CB 0.748 38.288 38.000 -0.766 0.000 1.127 91 I HN 0.130 nan 8.210 nan 0.000 0.439 92 G N 0.683 109.460 108.800 -0.038 0.000 2.313 92 G HA2 0.460 4.420 3.960 -0.001 0.000 0.296 92 G HA3 0.460 4.420 3.960 -0.001 0.000 0.296 92 G C -1.446 173.456 174.900 0.004 0.000 1.356 92 G CA -0.031 45.080 45.100 0.017 0.000 0.833 92 G HN 0.559 nan 8.290 nan 0.000 0.552 93 S N -2.236 113.472 115.700 0.013 0.000 2.567 93 S HA 0.601 5.070 4.470 -0.001 0.000 0.270 93 S C 0.774 175.381 174.600 0.012 0.000 1.152 93 S CA 0.558 58.762 58.200 0.007 0.000 0.835 93 S CB 1.262 64.461 63.200 -0.001 0.000 1.115 93 S HN 2.073 nan 8.310 nan 0.000 0.459 94 T N -1.102 113.458 114.554 0.010 0.000 3.155 94 T HA 0.080 4.430 4.350 -0.001 0.000 0.264 94 T C 1.021 175.725 174.700 0.007 0.000 1.160 94 T CA 0.715 62.821 62.100 0.010 0.000 1.075 94 T CB -0.499 68.374 68.868 0.008 0.000 0.921 94 T HN 0.625 nan 8.240 nan 0.000 0.533 95 K N 0.757 121.161 120.400 0.006 0.000 2.211 95 K HA 0.048 4.368 4.320 -0.001 0.000 0.201 95 K C 2.417 179.020 176.600 0.005 0.000 1.052 95 K CA 1.448 57.738 56.287 0.004 0.000 0.973 95 K CB 0.145 32.647 32.500 0.002 0.000 0.766 95 K HN 0.639 nan 8.250 nan 0.000 0.466 96 T N -1.865 112.693 114.554 0.007 0.000 3.556 96 T HA 0.194 4.543 4.350 -0.001 0.000 0.204 96 T C 0.388 175.095 174.700 0.012 0.000 0.896 96 T CA -0.443 61.662 62.100 0.008 0.000 1.380 96 T CB 0.221 69.094 68.868 0.008 0.000 1.584 96 T HN -0.066 nan 8.240 nan 0.000 0.411 97 R N 0.020 120.530 120.500 0.017 0.000 2.604 97 R HA 0.608 4.947 4.340 -0.001 0.000 0.281 97 R C -1.376 174.945 176.300 0.035 0.000 1.020 97 R CA -0.795 55.318 56.100 0.022 0.000 0.899 97 R CB 1.643 31.954 30.300 0.019 0.000 1.205 97 R HN 0.418 nan 8.270 nan 0.000 0.450 98 L N 3.545 124.792 121.223 0.040 0.000 2.456 98 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 98 L C 0.956 177.885 176.870 0.098 0.000 1.189 98 L CA -0.166 54.715 54.840 0.068 0.000 0.846 98 L CB 0.317 42.416 42.059 0.066 0.000 1.111 98 L HN 0.516 nan 8.230 nan 0.000 0.475 99 H N 4.365 123.461 119.070 0.044 0.000 2.871 99 H HA 0.014 4.569 4.556 -0.001 0.000 0.355 99 H C -1.738 173.674 175.328 0.140 0.000 1.092 99 H CA -1.095 55.002 56.048 0.082 0.000 1.420 99 H CB 1.555 31.356 29.762 0.065 0.000 1.400 99 H HN 0.358 nan 8.280 nan 0.000 0.604 100 P HA -0.192 nan 4.420 nan 0.000 0.217 100 P C 1.700 179.295 177.300 0.491 0.000 1.148 100 P CA 0.905 64.084 63.100 0.132 0.000 0.834 100 P CB 0.230 32.000 31.700 0.117 0.000 0.783 101 V N -0.395 119.921 119.914 0.670 0.000 2.287 101 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 101 V C 2.489 178.876 176.094 0.489 0.000 1.053 101 V CA 1.935 64.576 62.300 0.568 0.000 1.027 101 V CB -1.308 30.678 31.823 0.273 0.000 0.646 101 V HN 0.192 nan 8.190 nan 0.000 0.447 102 Q N -0.476 119.531 119.800 0.345 0.000 2.079 102 Q HA -0.224 4.115 4.340 -0.001 0.000 0.200 102 Q C 2.411 178.509 176.000 0.162 0.000 0.974 102 Q CA 1.713 57.644 55.803 0.213 0.000 0.840 102 Q CB -0.211 28.616 28.738 0.149 0.000 0.898 102 Q HN 0.679 nan 8.270 nan 0.000 0.430 103 E N 0.752 121.048 120.200 0.161 0.000 2.051 103 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 103 E C 2.055 178.701 176.600 0.077 0.000 0.991 103 E CA 0.868 57.325 56.400 0.094 0.000 0.799 103 E CB 0.187 29.933 29.700 0.076 0.000 0.748 103 E HN 0.242 nan 8.360 nan 0.000 0.449 104 R N 0.251 120.845 120.500 0.156 0.000 2.075 104 R HA -0.088 4.252 4.340 -0.001 0.000 0.232 104 R C 2.568 178.858 176.300 -0.017 0.000 1.126 104 R CA 1.032 57.193 56.100 0.102 0.000 0.963 104 R CB -0.559 29.895 30.300 0.257 0.000 0.858 104 R HN 0.325 nan 8.270 nan 0.000 0.435 105 I N 0.964 121.536 120.570 0.003 0.000 2.315 105 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 105 I C 2.297 178.338 176.117 -0.127 0.000 1.117 105 I CA 1.086 62.278 61.300 -0.180 0.000 1.404 105 I CB -0.126 37.794 38.000 -0.132 0.000 1.071 105 I HN 0.113 nan 8.210 nan 0.000 0.419 106 A N 0.987 123.771 122.820 -0.060 0.000 1.845 106 A HA -0.258 4.062 4.320 -0.001 0.000 0.215 106 A C 2.249 179.729 177.584 -0.174 0.000 1.195 106 A CA 1.973 53.961 52.037 -0.081 0.000 0.616 106 A CB -0.609 18.372 19.000 -0.033 0.000 0.832 106 A HN 0.411 nan 8.150 nan 0.000 0.443 107 K N 0.286 120.585 120.400 -0.168 0.000 2.362 107 K HA 0.028 4.347 4.320 -0.001 0.000 0.200 107 K C 1.394 177.735 176.600 -0.430 0.000 1.046 107 K CA 1.074 57.208 56.287 -0.255 0.000 0.952 107 K CB -0.001 32.417 32.500 -0.136 0.000 0.753 107 K HN 0.374 nan 8.250 nan 0.000 0.466 108 S N 0.048 115.544 115.700 -0.340 0.000 2.605 108 S HA 0.040 4.509 4.470 -0.001 0.000 0.217 108 S C -0.427 174.041 174.600 -0.220 0.000 0.958 108 S CA -0.253 57.791 58.200 -0.260 0.000 0.919 108 S CB -0.099 62.999 63.200 -0.169 0.000 0.780 108 S HN 0.322 nan 8.310 nan 0.000 0.507 109 H N -1.029 118.003 119.070 -0.064 0.000 2.899 109 H HA -0.151 4.402 4.556 -0.006 0.000 0.282 109 H C 1.229 176.505 175.328 -0.087 0.000 1.198 109 H CA 0.675 56.686 56.048 -0.062 0.000 1.140 109 H CB -1.799 27.933 29.762 -0.049 0.000 1.317 109 H HN 0.521 nan 8.280 nan 0.000 0.375 110 G N -0.185 108.561 108.800 -0.089 0.000 2.920 110 G HA2 0.111 4.071 3.960 -0.001 0.000 0.208 110 G HA3 0.111 4.071 3.960 -0.001 0.000 0.208 110 G C 0.540 175.381 174.900 -0.099 0.000 1.159 110 G CA 0.753 45.774 45.100 -0.132 0.000 0.784 110 G HN 0.339 nan 8.290 nan 0.000 0.535 111 S N -0.617 115.049 115.700 -0.058 0.000 2.596 111 S HA 0.465 4.935 4.470 -0.001 0.000 0.318 111 S C 0.535 175.130 174.600 -0.009 0.000 1.097 111 S CA -0.676 57.504 58.200 -0.033 0.000 1.080 111 S CB 1.425 64.611 63.200 -0.023 0.000 0.991 111 S HN 0.385 nan 8.310 nan 0.000 0.471 112 Q N 1.835 121.627 119.800 -0.013 0.000 2.263 112 Q HA 0.067 4.406 4.340 -0.001 0.000 0.218 112 Q C 2.377 178.383 176.000 0.011 0.000 0.992 112 Q CA 0.847 56.648 55.803 -0.003 0.000 0.844 112 Q CB -0.705 28.021 28.738 -0.020 0.000 1.126 112 Q HN 0.960 nan 8.270 nan 0.000 0.547 113 C N 0.037 119.346 119.300 0.015 0.000 2.422 113 C HA 0.181 4.641 4.460 -0.001 0.000 0.279 113 C C 1.793 176.828 174.990 0.075 0.000 1.305 113 C CA 0.513 59.554 59.018 0.038 0.000 1.757 113 C CB -1.396 26.362 27.740 0.030 0.000 1.962 113 C HN 0.918 nan 8.230 nan 0.000 0.499 114 G N -0.964 107.879 108.800 0.072 0.000 2.157 114 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.248 114 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.248 114 G C 0.363 175.327 174.900 0.106 0.000 0.979 114 G CA 0.467 45.609 45.100 0.069 0.000 0.650 114 G HN 0.584 nan 8.290 nan 0.000 0.529 115 F N 1.254 121.200 119.950 -0.007 0.000 2.206 115 F HA 0.004 4.530 4.527 -0.002 0.000 0.298 115 F C 2.901 178.708 175.800 0.011 0.000 1.090 115 F CA 2.271 60.273 58.000 0.003 0.000 1.323 115 F CB -0.351 38.650 39.000 0.002 0.000 1.028 115 F HN 0.595 nan 8.300 nan 0.000 0.492 116 C N -1.242 118.140 119.300 0.138 0.000 2.472 116 C HA 0.015 4.474 4.460 -0.001 0.000 0.278 116 C C 2.394 177.397 174.990 0.021 0.000 1.447 116 C CA 0.889 59.948 59.018 0.068 0.000 1.773 116 C CB -1.811 25.976 27.740 0.077 0.000 1.793 116 C HN 0.412 nan 8.230 nan 0.000 0.544 117 T N 2.455 117.011 114.554 0.004 0.000 2.812 117 T HA -0.012 4.338 4.350 -0.001 0.000 0.264 117 T C -0.281 174.430 174.700 0.019 0.000 1.042 117 T CA 2.020 64.128 62.100 0.014 0.000 1.140 117 T CB -1.220 67.654 68.868 0.009 0.000 0.870 117 T HN 0.417 nan 8.240 nan 0.000 0.445 118 P HA -0.072 nan 4.420 nan 0.000 0.216 118 P C 1.794 179.093 177.300 -0.002 0.000 1.153 118 P CA 1.210 64.292 63.100 -0.031 0.000 0.858 118 P CB -0.499 31.148 31.700 -0.088 0.000 0.789 119 G N -0.358 108.444 108.800 0.003 0.000 2.446 119 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 119 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 119 G C 1.532 176.505 174.900 0.122 0.000 1.168 119 G CA 0.695 45.825 45.100 0.049 0.000 0.771 119 G HN 0.246 nan 8.290 nan 0.000 0.551 120 I N 0.082 120.744 120.570 0.153 0.000 2.353 120 I HA -0.096 4.074 4.170 -0.001 0.000 0.248 120 I C 2.744 179.049 176.117 0.314 0.000 1.119 120 I CA 0.183 61.640 61.300 0.262 0.000 1.417 120 I CB -0.022 38.045 38.000 0.113 0.000 1.078 120 I HN 0.029 nan 8.210 nan 0.000 0.421 121 V N 0.522 120.559 119.914 0.205 0.000 2.295 121 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 121 V C 2.510 178.659 176.094 0.092 0.000 1.049 121 V CA 1.602 64.004 62.300 0.169 0.000 1.024 121 V CB -0.426 31.460 31.823 0.105 0.000 0.648 121 V HN 0.355 nan 8.190 nan 0.000 0.447 122 M N -0.447 119.191 119.600 0.064 0.000 2.132 122 M HA -0.088 4.392 4.480 -0.001 0.000 0.263 122 M C 2.413 178.754 176.300 0.068 0.000 1.065 122 M CA 1.557 56.885 55.300 0.046 0.000 1.122 122 M CB -1.569 31.033 32.600 0.004 0.000 1.365 122 M HN 0.340 nan 8.290 nan 0.000 0.411 123 S N 0.639 116.398 115.700 0.098 0.000 2.368 123 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 123 S C 1.885 176.425 174.600 -0.100 0.000 1.030 123 S CA 1.502 59.716 58.200 0.024 0.000 0.999 123 S CB -0.319 62.940 63.200 0.098 0.000 0.844 123 S HN 0.403 nan 8.310 nan 0.000 0.459 124 M N 0.506 120.109 119.600 0.005 0.000 2.132 124 M HA -0.027 4.453 4.480 -0.001 0.000 0.263 124 M C 1.778 177.898 176.300 -0.301 0.000 1.065 124 M CA 1.382 56.521 55.300 -0.267 0.000 1.122 124 M CB -0.731 31.533 32.600 -0.560 0.000 1.365 124 M HN 0.359 nan 8.290 nan 0.000 0.411 125 Y N 0.385 120.510 120.300 -0.292 0.000 2.128 125 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 125 Y C 2.065 177.814 175.900 -0.251 0.000 1.154 125 Y CA 2.584 60.495 58.100 -0.315 0.000 1.149 125 Y CB -0.905 37.361 38.460 -0.325 0.000 0.976 125 Y HN 0.300 nan 8.280 nan 0.000 0.505 126 T N 1.402 115.863 114.554 -0.154 0.000 2.684 126 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 126 T C 1.799 176.358 174.700 -0.234 0.000 1.036 126 T CA 1.595 63.583 62.100 -0.188 0.000 1.148 126 T CB -0.834 67.995 68.868 -0.065 0.000 0.863 126 T HN 0.357 nan 8.240 nan 0.000 0.436 127 L N 1.296 122.373 121.223 -0.242 0.000 1.990 127 L HA -0.079 4.261 4.340 -0.001 0.000 0.213 127 L C 2.197 178.919 176.870 -0.246 0.000 1.072 127 L CA 1.727 56.426 54.840 -0.235 0.000 0.755 127 L CB -0.944 40.942 42.059 -0.288 0.000 0.889 127 L HN 0.275 nan 8.230 nan 0.000 0.432 128 L N -0.794 120.229 121.223 -0.333 0.000 2.127 128 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 128 L C 2.725 179.420 176.870 -0.292 0.000 1.089 128 L CA 0.878 55.531 54.840 -0.312 0.000 0.757 128 L CB -0.707 41.131 42.059 -0.368 0.000 0.899 128 L HN 0.285 nan 8.230 nan 0.000 0.434 129 R N 0.069 120.327 120.500 -0.402 0.000 2.148 129 R HA -0.059 4.281 4.340 -0.001 0.000 0.227 129 R C 1.743 177.977 176.300 -0.109 0.000 1.103 129 R CA 0.873 56.780 56.100 -0.321 0.000 0.983 129 R CB -0.765 29.242 30.300 -0.489 0.000 0.874 129 R HN 0.541 nan 8.270 nan 0.000 0.451 130 N N 0.304 118.947 118.700 -0.094 0.000 2.368 130 N HA -0.077 4.662 4.740 -0.001 0.000 0.176 130 N C 0.076 175.555 175.510 -0.051 0.000 1.021 130 N CA 0.487 53.515 53.050 -0.036 0.000 0.888 130 N CB 0.323 38.792 38.487 -0.030 0.000 0.995 130 N HN 0.047 nan 8.380 nan 0.000 0.437 131 Q N 0.171 119.923 119.800 -0.079 0.000 2.878 131 Q HA 0.297 4.637 4.340 -0.001 0.000 0.232 131 Q C -2.560 173.401 176.000 -0.065 0.000 0.893 131 Q CA -1.500 54.266 55.803 -0.062 0.000 0.742 131 Q CB 1.768 30.469 28.738 -0.061 0.000 1.354 131 Q HN -0.083 nan 8.270 nan 0.000 0.466 132 P HA 0.025 nan 4.420 nan 0.000 0.237 132 P C -0.611 176.697 177.300 0.013 0.000 1.178 132 P CA 0.683 63.765 63.100 -0.030 0.000 0.766 132 P CB 0.431 32.122 31.700 -0.016 0.000 0.876 133 E N 0.374 120.579 120.200 0.010 0.000 3.651 133 E HA 0.206 4.556 4.350 -0.001 0.000 0.220 133 E C -2.441 174.172 176.600 0.022 0.000 1.222 133 E CA -1.773 54.646 56.400 0.032 0.000 1.114 133 E CB 1.122 30.838 29.700 0.026 0.000 1.278 133 E HN 0.285 nan 8.360 nan 0.000 0.412 134 P HA 0.046 nan 4.420 nan 0.000 0.277 134 P C 0.208 177.527 177.300 0.031 0.000 1.271 134 P CA -0.247 62.856 63.100 0.006 0.000 0.795 134 P CB 0.783 32.471 31.700 -0.022 0.000 1.101 135 T N -3.121 111.445 114.554 0.021 0.000 2.874 135 T HA 0.179 4.529 4.350 -0.001 0.000 0.281 135 T C 1.473 176.202 174.700 0.049 0.000 0.994 135 T CA -0.637 61.482 62.100 0.033 0.000 1.015 135 T CB -0.026 68.854 68.868 0.020 0.000 1.028 135 T HN 0.069 nan 8.240 nan 0.000 0.523 136 V N 1.402 121.353 119.914 0.062 0.000 2.392 136 V HA -0.144 3.975 4.120 -0.001 0.000 0.249 136 V C 2.719 178.854 176.094 0.070 0.000 1.059 136 V CA 2.122 64.471 62.300 0.082 0.000 1.051 136 V CB -1.148 30.721 31.823 0.076 0.000 0.658 136 V HN 0.873 nan 8.190 nan 0.000 0.455 137 E N 0.092 120.318 120.200 0.043 0.000 2.072 137 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 137 E C 2.236 178.844 176.600 0.012 0.000 0.985 137 E CA 1.239 57.657 56.400 0.029 0.000 0.801 137 E CB -0.250 29.459 29.700 0.015 0.000 0.750 137 E HN 0.669 nan 8.360 nan 0.000 0.452 138 E N 0.085 120.283 120.200 -0.003 0.000 2.077 138 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 138 E C 2.079 178.637 176.600 -0.070 0.000 0.989 138 E CA 0.904 57.280 56.400 -0.040 0.000 0.800 138 E CB -0.163 29.510 29.700 -0.045 0.000 0.746 138 E HN 0.255 nan 8.360 nan 0.000 0.452 139 I N 1.138 121.701 120.570 -0.012 0.000 2.127 139 I HA -0.310 3.860 4.170 -0.001 0.000 0.241 139 I C 2.656 178.825 176.117 0.087 0.000 1.075 139 I CA 1.398 62.714 61.300 0.027 0.000 1.334 139 I CB -0.241 37.869 38.000 0.182 0.000 1.040 139 I HN 0.127 nan 8.210 nan 0.000 0.405 140 E N 0.862 121.153 120.200 0.152 0.000 2.097 140 E HA -0.288 4.061 4.350 -0.001 0.000 0.196 140 E C 1.534 178.191 176.600 0.095 0.000 1.000 140 E CA 1.737 58.255 56.400 0.196 0.000 0.804 140 E CB 0.033 29.815 29.700 0.136 0.000 0.740 140 E HN 0.410 nan 8.360 nan 0.000 0.454 141 D N -0.386 120.003 120.400 -0.019 0.000 2.348 141 D HA -0.034 4.606 4.640 -0.001 0.000 0.216 141 D C 1.583 177.791 176.300 -0.153 0.000 0.970 141 D CA 0.803 54.769 54.000 -0.057 0.000 0.889 141 D CB -0.005 40.764 40.800 -0.050 0.000 0.912 141 D HN 0.290 nan 8.370 nan 0.000 0.524 142 A N -0.171 122.437 122.820 -0.353 0.000 2.076 142 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 142 A C 1.316 178.544 177.584 -0.593 0.000 1.160 142 A CA 0.875 52.548 52.037 -0.607 0.000 0.653 142 A CB -0.584 17.806 19.000 -1.017 0.000 0.801 142 A HN 0.232 nan 8.150 nan 0.000 0.455 143 F N -1.533 118.433 119.950 0.027 0.000 2.683 143 F HA 0.185 4.713 4.527 0.002 0.000 0.306 143 F C 1.887 177.700 175.800 0.022 0.000 1.102 143 F CA -0.384 57.644 58.000 0.046 0.000 1.244 143 F CB 0.193 39.247 39.000 0.090 0.000 1.029 143 F HN 0.115 nan 8.300 nan 0.000 0.545 144 Q N 0.735 120.597 119.800 0.102 0.000 2.197 144 Q HA -0.156 4.184 4.340 -0.001 0.000 0.207 144 Q C 2.083 178.126 176.000 0.072 0.000 0.984 144 Q CA 1.656 57.494 55.803 0.057 0.000 0.869 144 Q CB -0.262 28.486 28.738 0.017 0.000 0.906 144 Q HN 0.573 nan 8.270 nan 0.000 0.426 145 G N -0.077 108.777 108.800 0.091 0.000 3.337 145 G HA2 0.049 4.009 3.960 -0.001 0.000 0.246 145 G HA3 0.049 4.009 3.960 -0.001 0.000 0.246 145 G C 0.108 175.086 174.900 0.130 0.000 1.131 145 G CA -0.309 44.846 45.100 0.093 0.000 0.773 145 G HN 0.107 nan 8.290 nan 0.000 0.544 146 N N 0.693 119.504 118.700 0.185 0.000 2.372 146 N HA 0.440 5.179 4.740 -0.001 0.000 0.285 146 N C -1.071 174.578 175.510 0.232 0.000 1.008 146 N CA -0.297 52.879 53.050 0.210 0.000 0.880 146 N CB 2.476 41.131 38.487 0.280 0.000 1.239 146 N HN -0.016 nan 8.380 nan 0.000 0.484 147 L N 1.126 122.475 121.223 0.210 0.000 2.325 147 L HA 0.539 4.879 4.340 -0.001 0.000 0.278 147 L C -0.087 176.901 176.870 0.197 0.000 1.023 147 L CA -0.820 54.178 54.840 0.263 0.000 0.811 147 L CB 1.907 44.080 42.059 0.190 0.000 1.249 147 L HN 0.469 nan 8.230 nan 0.000 0.431 148 C N 2.578 121.955 119.300 0.128 0.000 2.364 148 C HA 0.468 4.927 4.460 -0.001 0.000 0.324 148 C C 1.090 175.939 174.990 -0.235 0.000 1.234 148 C CA -0.606 58.314 59.018 -0.162 0.000 1.417 148 C CB 1.351 28.850 27.740 -0.401 0.000 2.101 148 C HN 0.953 nan 8.230 nan 0.000 0.466 149 R N 2.569 123.004 120.500 -0.108 0.000 2.276 149 R HA 0.213 4.552 4.340 -0.001 0.000 0.196 149 R C 1.417 177.650 176.300 -0.113 0.000 0.961 149 R CA 1.386 57.438 56.100 -0.080 0.000 1.024 149 R CB -0.670 29.615 30.300 -0.025 0.000 0.940 149 R HN 0.886 nan 8.270 nan 0.000 0.480 150 C N -1.817 117.397 119.300 -0.144 0.000 2.520 150 C HA 0.142 4.602 4.460 -0.001 0.000 0.291 150 C C 2.274 177.183 174.990 -0.136 0.000 1.364 150 C CA 0.888 59.839 59.018 -0.111 0.000 1.781 150 C CB -0.159 27.536 27.740 -0.075 0.000 2.171 150 C HN 0.631 nan 8.230 nan 0.000 0.516 151 T N -2.173 112.254 114.554 -0.211 0.000 3.057 151 T HA 0.289 4.639 4.350 -0.001 0.000 0.254 151 T C 1.627 176.230 174.700 -0.161 0.000 1.094 151 T CA 1.283 63.279 62.100 -0.173 0.000 1.088 151 T CB -0.240 68.523 68.868 -0.174 0.000 0.934 151 T HN 0.910 nan 8.240 nan 0.000 0.497 152 G N 0.880 109.537 108.800 -0.238 0.000 2.166 152 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.260 152 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.260 152 G C 0.600 175.554 174.900 0.091 0.000 0.986 152 G CA 0.673 45.733 45.100 -0.067 0.000 0.683 152 G HN 0.676 nan 8.290 nan 0.000 0.527 153 Y N -3.003 117.285 120.300 -0.020 0.000 3.049 153 Y HA -0.403 4.147 4.550 0.000 0.000 0.478 153 Y C 2.368 178.246 175.900 -0.038 0.000 1.177 153 Y CA 2.428 60.507 58.100 -0.035 0.000 2.663 153 Y CB -1.544 36.909 38.460 -0.012 0.000 0.854 153 Y HN 0.439 nan 8.280 nan 0.000 0.525 154 R N 1.056 121.636 120.500 0.134 0.000 2.159 154 R HA -0.214 4.126 4.340 -0.001 0.000 0.249 154 R C -0.988 175.328 176.300 0.027 0.000 1.136 154 R CA 2.872 59.014 56.100 0.071 0.000 0.951 154 R CB -1.588 28.742 30.300 0.051 0.000 0.876 154 R HN 0.419 nan 8.270 nan 0.000 0.440 155 P HA -0.085 nan 4.420 nan 0.000 0.223 155 P C 1.573 178.811 177.300 -0.104 0.000 1.151 155 P CA 1.199 64.283 63.100 -0.027 0.000 0.787 155 P CB -0.168 31.528 31.700 -0.006 0.000 0.788 156 I N -0.713 119.775 120.570 -0.136 0.000 2.193 156 I HA -0.184 3.985 4.170 -0.001 0.000 0.240 156 I C 2.637 178.597 176.117 -0.262 0.000 1.084 156 I CA 1.081 62.196 61.300 -0.309 0.000 1.365 156 I CB -0.749 37.087 38.000 -0.273 0.000 1.064 156 I HN -0.181 nan 8.210 nan 0.000 0.410 157 L N 0.204 121.409 121.223 -0.031 0.000 2.042 157 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 157 L C 2.720 179.660 176.870 0.117 0.000 1.076 157 L CA 1.519 56.435 54.840 0.126 0.000 0.749 157 L CB -0.588 41.556 42.059 0.140 0.000 0.893 157 L HN 0.389 nan 8.230 nan 0.000 0.432 158 Q N -0.045 119.778 119.800 0.038 0.000 2.050 158 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 158 Q C 2.186 178.200 176.000 0.024 0.000 0.980 158 Q CA 1.771 57.597 55.803 0.038 0.000 0.840 158 Q CB -0.278 28.471 28.738 0.019 0.000 0.898 158 Q HN 0.519 nan 8.270 nan 0.000 0.424 159 G N -0.230 108.529 108.800 -0.067 0.000 2.442 159 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 159 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 159 G C 0.910 175.868 174.900 0.098 0.000 1.141 159 G CA 0.630 45.676 45.100 -0.090 0.000 0.763 159 G HN 0.330 nan 8.290 nan 0.000 0.554 160 F N 0.428 120.497 119.950 0.198 0.000 2.615 160 F HA 0.228 4.757 4.527 0.004 0.000 0.297 160 F C 2.435 178.427 175.800 0.319 0.000 1.124 160 F CA -0.098 58.128 58.000 0.377 0.000 1.451 160 F CB -0.316 38.907 39.000 0.371 0.000 1.103 160 F HN 0.135 nan 8.300 nan 0.000 0.569 161 R N -0.053 120.651 120.500 0.339 0.000 2.159 161 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 161 R C 2.075 178.471 176.300 0.160 0.000 1.131 161 R CA 1.745 57.975 56.100 0.218 0.000 0.982 161 R CB -0.636 29.744 30.300 0.135 0.000 0.868 161 R HN 0.148 nan 8.270 nan 0.000 0.453 162 T N -0.793 113.821 114.554 0.099 0.000 3.051 162 T HA -0.058 4.292 4.350 -0.001 0.000 0.269 162 T C 0.891 175.525 174.700 -0.111 0.000 1.127 162 T CA 0.861 62.931 62.100 -0.050 0.000 1.107 162 T CB -0.228 68.541 68.868 -0.165 0.000 0.898 162 T HN 0.368 nan 8.240 nan 0.000 0.517 163 F N 1.371 121.391 119.950 0.117 0.000 2.743 163 F HA 0.480 5.007 4.527 -0.000 0.000 0.297 163 F C 1.485 177.315 175.800 0.049 0.000 1.131 163 F CA -0.399 57.647 58.000 0.078 0.000 1.426 163 F CB -0.053 38.991 39.000 0.073 0.000 1.116 163 F HN 0.146 nan 8.300 nan 0.000 0.583 164 A N 0.786 123.732 122.820 0.211 0.000 2.351 164 A HA 0.642 4.961 4.320 -0.001 0.000 0.257 164 A C 0.037 177.673 177.584 0.086 0.000 1.087 164 A CA -0.008 52.109 52.037 0.134 0.000 0.798 164 A CB 0.394 19.465 19.000 0.118 0.000 1.033 164 A HN 0.173 nan 8.150 nan 0.000 0.488 165 K N 0.000 120.438 120.400 0.064 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 165 K CA 0.000 56.312 56.287 0.042 0.000 0.838 165 K CB 0.000 32.521 32.500 0.035 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543