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 2v2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYVIAEPCVD VKDKACIEEC PVDCIYEGAR MLYIHPDECV DXGACEPVCP DATA SEQUENCE VEAIYYEDDV PDQWSSYAQA NADFFAELGS PGGASKVGQT DNDPQAIKDL DATA SEQUENCE PPQGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.831 174.700 0.218 0.000 1.109 1 T CA 0.000 62.240 62.100 0.234 0.000 1.349 1 T CB 0.000 68.958 68.868 0.150 0.000 0.612 2 Y N 0.693 121.085 120.300 0.154 0.000 2.432 2 Y HA 0.741 5.292 4.550 0.001 0.000 0.322 2 Y C 0.208 176.181 175.900 0.122 0.000 1.246 2 Y CA -0.676 57.516 58.100 0.154 0.000 1.268 2 Y CB 1.752 40.310 38.460 0.163 0.000 1.276 2 Y HN 0.398 nan 8.280 nan 0.000 0.499 3 V N 3.150 123.210 119.914 0.245 0.000 2.686 3 V HA 0.245 4.367 4.120 0.002 0.000 0.306 3 V C -0.989 175.212 176.094 0.178 0.000 1.065 3 V CA -0.841 61.573 62.300 0.191 0.000 0.894 3 V CB 1.983 33.894 31.823 0.146 0.000 1.004 3 V HN 0.480 nan 8.190 nan 0.000 0.424 4 I N 4.494 125.129 120.570 0.108 0.000 2.371 4 I HA 0.729 4.900 4.170 0.002 0.000 0.290 4 I C 0.482 176.539 176.117 -0.100 0.000 1.028 4 I CA 0.423 61.714 61.300 -0.014 0.000 1.345 4 I CB 0.870 38.804 38.000 -0.110 0.000 1.407 4 I HN 0.820 nan 8.210 nan 0.000 0.501 5 A N 5.457 128.110 122.820 -0.277 0.000 2.452 5 A HA 0.450 4.771 4.320 0.002 0.000 0.285 5 A C 1.073 177.871 177.584 -1.309 0.000 1.209 5 A CA -0.262 51.267 52.037 -0.846 0.000 0.940 5 A CB 0.232 18.906 19.000 -0.543 0.000 1.440 5 A HN 0.764 nan 8.150 nan 0.000 0.480 6 E N -0.397 118.532 120.200 -2.120 0.000 2.171 6 E HA -0.144 4.207 4.350 0.002 0.000 0.197 6 E C -0.951 175.155 176.600 -0.823 0.000 0.997 6 E CA 1.957 57.494 56.400 -1.439 0.000 0.810 6 E CB -0.779 28.138 29.700 -1.306 0.000 0.738 6 E HN 0.447 nan 8.360 nan 0.000 0.467 7 P HA -0.133 nan 4.420 nan 0.000 0.221 7 P C 1.204 178.339 177.300 -0.276 0.000 1.145 7 P CA 0.755 63.613 63.100 -0.403 0.000 0.795 7 P CB -0.091 31.434 31.700 -0.292 0.000 0.775 8 C N -0.810 118.300 119.300 -0.316 0.000 2.432 8 C HA 0.011 4.472 4.460 0.002 0.000 0.280 8 C C 1.181 176.058 174.990 -0.189 0.000 1.353 8 C CA 0.103 58.982 59.018 -0.232 0.000 1.766 8 C CB -1.180 26.404 27.740 -0.260 0.000 1.924 8 C HN -0.057 nan 8.230 nan 0.000 0.509 9 V N 3.798 123.594 119.914 -0.197 0.000 2.493 9 V HA 0.119 4.241 4.120 0.002 0.000 0.292 9 V C 0.507 176.554 176.094 -0.078 0.000 1.016 9 V CA 1.212 63.441 62.300 -0.118 0.000 1.097 9 V CB 0.042 31.820 31.823 -0.074 0.000 0.947 9 V HN 0.633 nan 8.190 nan 0.000 0.479 10 D N 2.788 123.155 120.400 -0.056 0.000 2.983 10 D HA -0.165 4.476 4.640 0.002 0.000 0.225 10 D C 0.681 176.956 176.300 -0.041 0.000 1.174 10 D CA 1.188 55.167 54.000 -0.035 0.000 0.831 10 D CB -1.079 39.711 40.800 -0.018 0.000 1.104 10 D HN 0.417 nan 8.370 nan 0.000 0.421 11 V N -0.615 119.263 119.914 -0.060 0.000 2.870 11 V HA 0.059 4.181 4.120 0.002 0.000 0.232 11 V C 1.031 177.092 176.094 -0.056 0.000 1.161 11 V CA 0.579 62.846 62.300 -0.056 0.000 1.204 11 V CB -0.078 31.704 31.823 -0.069 0.000 1.003 11 V HN 0.210 nan 8.190 nan 0.000 0.499 12 K N 1.214 121.569 120.400 -0.076 0.000 3.451 12 K HA -0.314 4.007 4.320 0.002 0.000 0.273 12 K C 0.563 177.131 176.600 -0.052 0.000 0.944 12 K CA 0.828 57.073 56.287 -0.070 0.000 0.734 12 K CB -1.132 31.335 32.500 -0.056 0.000 1.437 12 K HN 0.641 nan 8.250 nan 0.000 0.454 13 D N 1.204 121.571 120.400 -0.055 0.000 2.144 13 D HA -0.127 4.514 4.640 0.002 0.000 0.199 13 D C 0.323 176.601 176.300 -0.038 0.000 0.984 13 D CA 1.674 55.648 54.000 -0.043 0.000 0.834 13 D CB 0.177 40.950 40.800 -0.044 0.000 0.955 13 D HN 0.455 nan 8.370 nan 0.000 0.465 14 K N -2.356 118.017 120.400 -0.044 0.000 3.391 14 K HA -0.254 4.067 4.320 0.002 0.000 0.307 14 K C 1.096 177.674 176.600 -0.036 0.000 1.304 14 K CA 0.334 56.598 56.287 -0.038 0.000 0.904 14 K CB -1.712 30.771 32.500 -0.029 0.000 1.293 14 K HN 0.251 nan 8.250 nan 0.000 0.470 15 A N 0.790 123.587 122.820 -0.038 0.000 1.933 15 A HA -0.245 4.076 4.320 0.002 0.000 0.218 15 A C 2.423 179.983 177.584 -0.040 0.000 1.175 15 A CA 1.737 53.752 52.037 -0.037 0.000 0.628 15 A CB -0.919 18.058 19.000 -0.037 0.000 0.814 15 A HN 0.765 nan 8.150 nan 0.000 0.444 16 C N 0.393 119.667 119.300 -0.044 0.000 2.413 16 C HA -0.103 4.358 4.460 0.002 0.000 0.277 16 C C 2.548 177.513 174.990 -0.041 0.000 1.265 16 C CA 0.613 59.604 59.018 -0.045 0.000 1.752 16 C CB -1.888 25.826 27.740 -0.044 0.000 1.998 16 C HN 0.709 nan 8.230 nan 0.000 0.489 17 I N 0.984 121.531 120.570 -0.037 0.000 2.286 17 I HA -0.138 4.033 4.170 0.002 0.000 0.248 17 I C 2.477 178.570 176.117 -0.040 0.000 1.115 17 I CA 2.064 63.341 61.300 -0.038 0.000 1.392 17 I CB -0.869 37.108 38.000 -0.038 0.000 1.065 17 I HN 0.315 nan 8.210 nan 0.000 0.418 18 E N 1.677 121.855 120.200 -0.037 0.000 2.114 18 E HA -0.235 4.117 4.350 0.002 0.000 0.199 18 E C 1.869 178.446 176.600 -0.038 0.000 1.008 18 E CA 1.591 57.970 56.400 -0.035 0.000 0.810 18 E CB -0.410 29.272 29.700 -0.031 0.000 0.739 18 E HN 0.696 nan 8.360 nan 0.000 0.456 19 E N 0.154 120.328 120.200 -0.043 0.000 2.385 19 E HA -0.011 4.340 4.350 0.002 0.000 0.194 19 E C 0.761 177.329 176.600 -0.053 0.000 1.013 19 E CA -0.002 56.369 56.400 -0.048 0.000 0.866 19 E CB -0.259 29.408 29.700 -0.056 0.000 0.832 19 E HN 0.100 nan 8.360 nan 0.000 0.500 20 C N 3.388 122.658 119.300 -0.051 0.000 2.464 20 C HA 0.222 4.684 4.460 0.002 0.000 0.370 20 C C -1.103 173.861 174.990 -0.043 0.000 1.267 20 C CA -1.645 57.343 59.018 -0.050 0.000 1.781 20 C CB 0.053 27.769 27.740 -0.040 0.000 2.431 20 C HN 0.095 nan 8.230 nan 0.000 0.556 21 P HA -0.087 nan 4.420 nan 0.000 0.222 21 P C 1.063 178.346 177.300 -0.028 0.000 1.147 21 P CA 1.311 64.391 63.100 -0.033 0.000 0.790 21 P CB -0.093 31.588 31.700 -0.031 0.000 0.780 22 V N -4.759 115.139 119.914 -0.025 0.000 3.621 22 V HA 0.282 4.404 4.120 0.002 0.000 0.285 22 V C 0.432 176.510 176.094 -0.027 0.000 1.346 22 V CA 0.287 62.575 62.300 -0.020 0.000 1.104 22 V CB -1.167 30.649 31.823 -0.010 0.000 0.913 22 V HN 0.020 nan 8.190 nan 0.000 0.432 23 D N 0.912 121.287 120.400 -0.043 0.000 2.689 23 D HA -0.239 4.402 4.640 0.002 0.000 0.237 23 D C 0.669 176.896 176.300 -0.121 0.000 1.148 23 D CA 1.067 55.017 54.000 -0.083 0.000 0.656 23 D CB -1.327 39.419 40.800 -0.089 0.000 1.050 23 D HN 0.975 nan 8.370 nan 0.000 0.426 24 C N -0.526 118.762 119.300 -0.020 0.000 2.688 24 C HA 0.523 4.984 4.460 0.002 0.000 0.297 24 C C 0.925 176.091 174.990 0.294 0.000 1.308 24 C CA -0.988 58.119 59.018 0.148 0.000 1.726 24 C CB -1.202 26.643 27.740 0.175 0.000 1.982 24 C HN 0.385 nan 8.230 nan 0.000 0.604 25 I N 1.639 122.264 120.570 0.092 0.000 2.328 25 I HA 0.400 4.571 4.170 0.002 0.000 0.287 25 I C -0.893 175.296 176.117 0.120 0.000 1.012 25 I CA -0.325 61.087 61.300 0.186 0.000 1.195 25 I CB 0.464 38.509 38.000 0.075 0.000 1.350 25 I HN 0.201 nan 8.210 nan 0.000 0.464 26 Y N 3.833 124.264 120.300 0.219 0.000 2.446 26 Y HA 0.377 4.928 4.550 0.002 0.000 0.338 26 Y C 0.335 176.258 175.900 0.038 0.000 1.055 26 Y CA -0.758 57.469 58.100 0.212 0.000 1.101 26 Y CB 1.757 40.488 38.460 0.452 0.000 1.221 26 Y HN 0.497 nan 8.280 nan 0.000 0.460 27 E N 1.406 121.741 120.200 0.226 0.000 2.174 27 E HA 0.478 4.829 4.350 0.002 0.000 0.282 27 E C -0.279 176.445 176.600 0.208 0.000 0.992 27 E CA -0.438 56.037 56.400 0.125 0.000 0.803 27 E CB 0.918 30.678 29.700 0.100 0.000 1.090 27 E HN 0.885 nan 8.360 nan 0.000 0.396 28 G N 1.918 110.820 108.800 0.169 0.000 2.613 28 G HA2 0.436 4.397 3.960 0.002 0.000 0.303 28 G HA3 0.436 4.397 3.960 0.002 0.000 0.303 28 G C 0.608 175.633 174.900 0.210 0.000 1.312 28 G CA 0.072 45.385 45.100 0.354 0.000 1.036 28 G HN 0.630 nan 8.290 nan 0.000 0.513 29 A N -0.622 122.316 122.820 0.197 0.000 1.933 29 A HA -0.007 4.314 4.320 0.002 0.000 0.218 29 A C 2.369 180.003 177.584 0.082 0.000 1.175 29 A CA 1.275 53.381 52.037 0.115 0.000 0.628 29 A CB -0.177 18.880 19.000 0.096 0.000 0.814 29 A HN 0.391 nan 8.150 nan 0.000 0.444 30 R N -1.417 119.143 120.500 0.100 0.000 2.225 30 R HA 0.301 4.642 4.340 0.002 0.000 0.194 30 R C 0.770 177.047 176.300 -0.038 0.000 0.957 30 R CA 1.076 57.202 56.100 0.043 0.000 1.042 30 R CB -0.327 30.016 30.300 0.071 0.000 1.004 30 R HN 0.806 nan 8.270 nan 0.000 0.509 31 M N -1.784 117.755 119.600 -0.102 0.000 3.084 31 M HA 0.416 4.897 4.480 0.002 0.000 0.273 31 M C -1.553 174.499 176.300 -0.414 0.000 1.242 31 M CA -1.011 54.110 55.300 -0.298 0.000 0.819 31 M CB 1.357 33.694 32.600 -0.439 0.000 1.625 31 M HN -0.308 nan 8.290 nan 0.000 0.493 32 L N 1.019 121.984 121.223 -0.430 0.000 2.375 32 L HA 0.636 4.977 4.340 0.002 0.000 0.268 32 L C -1.435 175.078 176.870 -0.594 0.000 1.058 32 L CA 0.069 54.699 54.840 -0.351 0.000 0.803 32 L CB 1.232 43.206 42.059 -0.141 0.000 1.212 32 L HN 0.562 nan 8.230 nan 0.000 0.451 33 Y N 1.526 121.716 120.300 -0.185 0.000 2.421 33 Y HA 0.515 5.067 4.550 0.003 0.000 0.339 33 Y C -0.366 175.661 175.900 0.211 0.000 0.996 33 Y CA -0.666 57.377 58.100 -0.095 0.000 1.046 33 Y CB 1.320 39.497 38.460 -0.472 0.000 1.226 33 Y HN 0.287 nan 8.280 nan 0.000 0.445 34 I N 3.889 124.682 120.570 0.372 0.000 2.371 34 I HA 0.104 4.275 4.170 0.002 0.000 0.290 34 I C 0.066 176.421 176.117 0.398 0.000 1.028 34 I CA -0.525 60.995 61.300 0.367 0.000 1.345 34 I CB 0.489 38.645 38.000 0.260 0.000 1.407 34 I HN 0.604 nan 8.210 nan 0.000 0.501 35 H N 9.777 128.955 119.070 0.179 0.000 3.017 35 H HA 0.135 4.692 4.556 0.002 0.000 0.276 35 H C -1.726 173.542 175.328 -0.099 0.000 1.062 35 H CA -2.159 53.697 56.048 -0.320 0.000 1.486 35 H CB 1.228 30.579 29.762 -0.684 0.000 1.507 35 H HN 0.370 nan 8.280 nan 0.000 0.508 36 P HA -0.067 nan 4.420 nan 0.000 0.226 36 P C 0.316 177.714 177.300 0.162 0.000 1.153 36 P CA 0.791 63.998 63.100 0.178 0.000 0.777 36 P CB 0.654 32.430 31.700 0.127 0.000 0.794 37 D N -0.352 120.180 120.400 0.220 0.000 2.349 37 D HA 0.026 4.667 4.640 0.002 0.000 0.214 37 D C 1.445 177.665 176.300 -0.132 0.000 1.063 37 D CA 0.423 54.437 54.000 0.023 0.000 0.847 37 D CB 0.403 41.216 40.800 0.022 0.000 0.933 37 D HN 0.375 nan 8.370 nan 0.000 0.513 38 E N -0.208 119.893 120.200 -0.166 0.000 2.364 38 E HA 0.059 4.410 4.350 0.002 0.000 0.203 38 E C 0.647 177.242 176.600 -0.008 0.000 0.888 38 E CA -0.138 56.174 56.400 -0.147 0.000 0.989 38 E CB 0.721 30.279 29.700 -0.236 0.000 0.985 38 E HN 0.016 nan 8.360 nan 0.000 0.499 39 C N 2.357 121.693 119.300 0.060 0.000 2.634 39 C HA 0.086 4.547 4.460 0.002 0.000 0.418 39 C C 1.462 176.507 174.990 0.092 0.000 1.373 39 C CA -0.244 58.833 59.018 0.097 0.000 1.756 39 C CB -0.340 27.499 27.740 0.165 0.000 2.589 39 C HN 0.300 nan 8.230 nan 0.000 0.602 40 V N 3.120 123.077 119.914 0.072 0.000 3.043 40 V HA 0.362 4.483 4.120 0.002 0.000 0.357 40 V C 0.178 176.327 176.094 0.091 0.000 1.372 40 V CA -0.155 62.188 62.300 0.072 0.000 1.214 40 V CB -1.477 30.367 31.823 0.035 0.000 1.224 40 V HN 0.978 nan 8.190 nan 0.000 0.507 44 A N 0.472 123.162 122.820 -0.216 0.000 2.066 44 A HA 0.110 4.431 4.320 0.002 0.000 0.218 44 A C 2.592 180.106 177.584 -0.117 0.000 1.157 44 A CA 2.231 54.190 52.037 -0.129 0.000 0.670 44 A CB -0.981 17.961 19.000 -0.097 0.000 0.804 44 A HN 1.249 nan 8.150 nan 0.000 0.453 45 C N -1.335 117.877 119.300 -0.146 0.000 2.457 45 C HA -0.001 4.460 4.460 0.002 0.000 0.278 45 C C 2.356 177.296 174.990 -0.084 0.000 1.309 45 C CA 1.079 60.036 59.018 -0.102 0.000 1.735 45 C CB -0.970 26.714 27.740 -0.093 0.000 1.992 45 C HN 0.641 nan 8.230 nan 0.000 0.493 46 E N 2.715 122.858 120.200 -0.094 0.000 2.077 46 E HA -0.133 4.218 4.350 0.002 0.000 0.193 46 E C -0.318 176.250 176.600 -0.053 0.000 0.989 46 E CA 1.958 58.335 56.400 -0.038 0.000 0.800 46 E CB -1.069 28.671 29.700 0.066 0.000 0.746 46 E HN 0.500 nan 8.360 nan 0.000 0.452 47 P HA -0.073 nan 4.420 nan 0.000 0.225 47 P C 1.580 178.854 177.300 -0.045 0.000 1.156 47 P CA 1.090 64.165 63.100 -0.042 0.000 0.787 47 P CB -0.220 31.460 31.700 -0.034 0.000 0.802 48 V N -3.413 116.471 119.914 -0.049 0.000 3.406 48 V HA 0.122 4.244 4.120 0.002 0.000 0.263 48 V C 0.997 177.062 176.094 -0.048 0.000 1.172 48 V CA -0.226 62.047 62.300 -0.045 0.000 1.140 48 V CB -1.432 30.366 31.823 -0.043 0.000 0.784 48 V HN 0.061 nan 8.190 nan 0.000 0.467 49 C N 4.568 123.833 119.300 -0.059 0.000 2.627 49 C HA 0.447 4.908 4.460 0.002 0.000 0.404 49 C C 0.204 175.160 174.990 -0.056 0.000 1.340 49 C CA -0.734 58.246 59.018 -0.064 0.000 1.758 49 C CB 0.586 28.276 27.740 -0.084 0.000 2.501 49 C HN 0.576 nan 8.230 nan 0.000 0.588 50 P HA -0.049 nan 4.420 nan 0.000 0.229 50 P C 0.783 178.064 177.300 -0.030 0.000 1.160 50 P CA 1.364 64.443 63.100 -0.034 0.000 0.777 50 P CB -0.158 31.524 31.700 -0.030 0.000 0.814 51 V N -3.988 115.901 119.914 -0.041 0.000 3.319 51 V HA 0.332 4.454 4.120 0.002 0.000 0.317 51 V C 0.749 176.827 176.094 -0.026 0.000 1.411 51 V CA -0.303 61.979 62.300 -0.030 0.000 1.112 51 V CB -1.147 30.649 31.823 -0.045 0.000 1.031 51 V HN 0.041 nan 8.190 nan 0.000 0.448 52 E N 0.344 120.512 120.200 -0.053 0.000 2.269 52 E HA -0.327 4.024 4.350 0.002 0.000 0.223 52 E C 1.249 177.777 176.600 -0.120 0.000 1.244 52 E CA 0.483 56.824 56.400 -0.099 0.000 0.713 52 E CB -0.991 28.688 29.700 -0.034 0.000 1.178 52 E HN 0.950 nan 8.360 nan 0.000 0.370 53 A N 0.433 123.173 122.820 -0.132 0.000 2.067 53 A HA 0.137 4.458 4.320 0.002 0.000 0.217 53 A C 0.972 178.509 177.584 -0.078 0.000 1.156 53 A CA 0.515 52.476 52.037 -0.127 0.000 0.683 53 A CB 0.294 19.183 19.000 -0.185 0.000 0.808 53 A HN 0.369 nan 8.150 nan 0.000 0.455 54 I N -0.177 120.276 120.570 -0.196 0.000 2.359 54 I HA 0.408 4.580 4.170 0.002 0.000 0.294 54 I C -1.139 174.817 176.117 -0.268 0.000 0.987 54 I CA -0.494 60.757 61.300 -0.081 0.000 1.225 54 I CB 0.998 38.993 38.000 -0.008 0.000 1.366 54 I HN 0.195 nan 8.210 nan 0.000 0.466 55 Y N 4.529 124.917 120.300 0.147 0.000 2.524 55 Y HA 0.296 4.847 4.550 0.002 0.000 0.347 55 Y C -0.203 175.672 175.900 -0.041 0.000 1.005 55 Y CA -0.892 57.273 58.100 0.108 0.000 1.025 55 Y CB 1.529 40.032 38.460 0.071 0.000 1.275 55 Y HN 0.379 nan 8.280 nan 0.000 0.460 56 Y N 2.231 122.344 120.300 -0.313 0.000 2.578 56 Y HA -0.055 4.496 4.550 0.002 0.000 0.339 56 Y C 1.595 177.339 175.900 -0.260 0.000 1.231 56 Y CA 0.179 57.781 58.100 -0.829 0.000 1.461 56 Y CB 0.782 38.781 38.460 -0.768 0.000 1.323 56 Y HN 0.867 nan 8.280 nan 0.000 0.590 57 E N 1.921 121.575 120.200 -0.911 0.000 2.097 57 E HA -0.284 4.067 4.350 0.002 0.000 0.196 57 E C 0.964 177.304 176.600 -0.433 0.000 1.000 57 E CA 2.027 58.099 56.400 -0.546 0.000 0.804 57 E CB 0.091 29.504 29.700 -0.478 0.000 0.740 57 E HN 0.866 nan 8.360 nan 0.000 0.454 58 D N 0.298 120.335 120.400 -0.605 0.000 2.310 58 D HA -0.100 4.542 4.640 0.002 0.000 0.212 58 D C 0.636 176.913 176.300 -0.039 0.000 0.965 58 D CA 0.767 54.655 54.000 -0.187 0.000 0.879 58 D CB -0.033 40.774 40.800 0.011 0.000 0.921 58 D HN 0.219 nan 8.370 nan 0.000 0.510 59 D N -0.448 119.949 120.400 -0.004 0.000 2.398 59 D HA 0.045 4.686 4.640 0.002 0.000 0.210 59 D C 0.130 176.415 176.300 -0.023 0.000 1.094 59 D CA -0.074 53.968 54.000 0.071 0.000 0.839 59 D CB 0.885 41.814 40.800 0.215 0.000 0.963 59 D HN -0.031 nan 8.370 nan 0.000 0.506 60 V N 3.588 123.452 119.914 -0.083 0.000 2.493 60 V HA 0.040 4.161 4.120 0.002 0.000 0.292 60 V C -1.826 174.140 176.094 -0.213 0.000 1.016 60 V CA -0.893 61.283 62.300 -0.206 0.000 1.097 60 V CB 0.200 31.990 31.823 -0.056 0.000 0.947 60 V HN -0.028 nan 8.190 nan 0.000 0.479 61 P HA 0.088 nan 4.420 nan 0.000 0.267 61 P C 0.488 177.683 177.300 -0.176 0.000 1.200 61 P CA -0.190 62.744 63.100 -0.276 0.000 0.772 61 P CB 0.547 31.979 31.700 -0.445 0.000 0.855 62 D N 1.275 121.583 120.400 -0.154 0.000 2.133 62 D HA -0.216 4.426 4.640 0.002 0.000 0.195 62 D C 1.814 178.055 176.300 -0.098 0.000 0.997 62 D CA 1.654 55.594 54.000 -0.100 0.000 0.840 62 D CB -0.375 40.370 40.800 -0.091 0.000 0.947 62 D HN 0.633 nan 8.370 nan 0.000 0.452 63 Q N -0.937 118.731 119.800 -0.219 0.000 2.226 63 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 63 Q C 0.834 176.801 176.000 -0.056 0.000 0.975 63 Q CA 0.950 56.606 55.803 -0.244 0.000 0.866 63 Q CB -0.304 28.131 28.738 -0.505 0.000 0.915 63 Q HN 0.323 nan 8.270 nan 0.000 0.440 64 W N 1.652 122.960 121.300 0.013 0.000 2.926 64 W HA 0.337 4.999 4.660 0.002 0.000 0.419 64 W C 1.163 177.774 176.519 0.154 0.000 0.993 64 W CA -0.493 56.929 57.345 0.129 0.000 2.025 64 W CB -0.167 29.266 29.460 -0.045 0.000 1.152 64 W HN 0.349 nan 8.180 nan 0.000 0.659 65 S N -0.093 115.738 115.700 0.220 0.000 2.442 65 S HA -0.193 4.278 4.470 0.002 0.000 0.236 65 S C 1.871 176.549 174.600 0.130 0.000 1.007 65 S CA 1.642 59.919 58.200 0.127 0.000 0.965 65 S CB -0.563 62.666 63.200 0.047 0.000 0.773 65 S HN 0.160 nan 8.310 nan 0.000 0.504 66 S N -0.237 115.545 115.700 0.137 0.000 2.522 66 S HA 0.089 4.560 4.470 0.002 0.000 0.227 66 S C 1.416 176.008 174.600 -0.014 0.000 0.986 66 S CA -0.127 58.089 58.200 0.027 0.000 0.929 66 S CB -0.870 62.305 63.200 -0.042 0.000 0.769 66 S HN 0.570 nan 8.310 nan 0.000 0.529 67 Y N 2.068 122.412 120.300 0.073 0.000 2.293 67 Y HA 0.092 4.643 4.550 0.002 0.000 0.291 67 Y C 2.844 178.787 175.900 0.073 0.000 1.137 67 Y CA 0.667 58.804 58.100 0.061 0.000 1.202 67 Y CB -0.655 37.818 38.460 0.023 0.000 0.990 67 Y HN 0.421 nan 8.280 nan 0.000 0.537 68 A N -0.109 122.820 122.820 0.183 0.000 1.865 68 A HA -0.326 3.996 4.320 0.002 0.000 0.217 68 A C 2.097 179.743 177.584 0.103 0.000 1.191 68 A CA 2.083 54.195 52.037 0.125 0.000 0.623 68 A CB -0.813 18.228 19.000 0.069 0.000 0.826 68 A HN 0.407 nan 8.150 nan 0.000 0.444 69 Q N -0.287 119.552 119.800 0.066 0.000 2.181 69 Q HA -0.053 4.288 4.340 0.002 0.000 0.205 69 Q C 1.995 178.027 176.000 0.054 0.000 0.980 69 Q CA 2.011 57.841 55.803 0.046 0.000 0.862 69 Q CB -0.601 28.146 28.738 0.015 0.000 0.905 69 Q HN 0.594 nan 8.270 nan 0.000 0.429 70 A N 0.251 123.103 122.820 0.052 0.000 1.933 70 A HA -0.196 4.125 4.320 0.002 0.000 0.218 70 A C 1.911 179.613 177.584 0.196 0.000 1.175 70 A CA 1.557 53.638 52.037 0.074 0.000 0.628 70 A CB -0.685 18.314 19.000 -0.001 0.000 0.814 70 A HN 0.550 nan 8.150 nan 0.000 0.444 71 N N 0.086 118.947 118.700 0.269 0.000 2.166 71 N HA -0.135 4.606 4.740 0.002 0.000 0.186 71 N C 2.009 177.710 175.510 0.318 0.000 1.019 71 N CA 1.181 54.452 53.050 0.369 0.000 0.856 71 N CB -0.195 38.487 38.487 0.325 0.000 0.993 71 N HN 0.506 nan 8.380 nan 0.000 0.426 72 A N 1.573 124.518 122.820 0.208 0.000 1.873 72 A HA -0.131 4.191 4.320 0.002 0.000 0.215 72 A C 1.711 179.367 177.584 0.120 0.000 1.186 72 A CA 1.384 53.521 52.037 0.167 0.000 0.616 72 A CB -0.299 18.756 19.000 0.091 0.000 0.823 72 A HN 0.108 nan 8.150 nan 0.000 0.442 73 D N -1.013 119.414 120.400 0.045 0.000 2.218 73 D HA -0.135 4.506 4.640 0.002 0.000 0.204 73 D C 1.451 177.658 176.300 -0.155 0.000 0.976 73 D CA 0.850 54.826 54.000 -0.040 0.000 0.853 73 D CB -0.428 40.347 40.800 -0.042 0.000 0.939 73 D HN 0.468 nan 8.370 nan 0.000 0.481 74 F N 0.287 119.968 119.950 -0.448 0.000 2.192 74 F HA -0.201 4.327 4.527 0.002 0.000 0.301 74 F C 1.311 176.588 175.800 -0.872 0.000 1.079 74 F CA 1.160 58.635 58.000 -0.875 0.000 1.303 74 F CB -0.186 37.899 39.000 -1.525 0.000 1.024 74 F HN -0.138 nan 8.300 nan 0.000 0.494 75 F N -0.445 119.319 119.950 -0.311 0.000 2.660 75 F HA 0.352 4.881 4.527 0.004 0.000 0.302 75 F C 1.998 177.642 175.800 -0.260 0.000 1.103 75 F CA 0.279 58.062 58.000 -0.361 0.000 1.340 75 F CB -1.152 37.564 39.000 -0.472 0.000 1.048 75 F HN 0.019 nan 8.300 nan 0.000 0.551 76 A N 0.495 123.225 122.820 -0.150 0.000 1.927 76 A HA -0.232 4.090 4.320 0.002 0.000 0.220 76 A C 2.098 179.622 177.584 -0.099 0.000 1.185 76 A CA 2.130 54.105 52.037 -0.105 0.000 0.639 76 A CB -0.402 18.523 19.000 -0.125 0.000 0.820 76 A HN 0.469 nan 8.150 nan 0.000 0.451 77 E N -1.206 118.898 120.200 -0.160 0.000 2.460 77 E HA 0.215 4.567 4.350 0.002 0.000 0.200 77 E C 1.621 178.163 176.600 -0.096 0.000 1.011 77 E CA -0.066 56.259 56.400 -0.125 0.000 0.912 77 E CB 0.117 29.724 29.700 -0.155 0.000 0.953 77 E HN 0.589 nan 8.360 nan 0.000 0.494 78 L N 0.074 121.234 121.223 -0.104 0.000 2.249 78 L HA 0.096 4.437 4.340 0.002 0.000 0.207 78 L C 1.514 178.421 176.870 0.062 0.000 1.090 78 L CA 0.701 55.529 54.840 -0.020 0.000 0.802 78 L CB -0.364 41.685 42.059 -0.017 0.000 0.947 78 L HN 0.237 nan 8.230 nan 0.000 0.453 79 G N 0.021 108.870 108.800 0.081 0.000 2.536 79 G HA2 -0.355 3.606 3.960 0.002 0.000 0.280 79 G HA3 -0.355 3.606 3.960 0.002 0.000 0.280 79 G C 0.193 175.207 174.900 0.190 0.000 1.152 79 G CA 0.091 45.252 45.100 0.102 0.000 0.970 79 G HN 0.275 nan 8.290 nan 0.000 0.549 80 S N 1.689 117.449 115.700 0.100 0.000 2.399 80 S HA 0.645 5.117 4.470 0.002 0.000 0.215 80 S C -1.019 173.593 174.600 0.020 0.000 1.456 80 S CA -0.046 58.148 58.200 -0.009 0.000 1.199 80 S CB 1.437 64.541 63.200 -0.160 0.000 1.063 80 S HN 0.441 nan 8.310 nan 0.000 0.476 81 P HA 0.187 nan 4.420 nan 0.000 0.222 81 P C 1.031 178.414 177.300 0.139 0.000 1.147 81 P CA 1.112 64.311 63.100 0.164 0.000 0.790 81 P CB -0.100 31.779 31.700 0.299 0.000 0.780 82 G N -1.583 107.296 108.800 0.132 0.000 2.147 82 G HA2 0.074 4.035 3.960 0.002 0.000 0.244 82 G HA3 0.074 4.035 3.960 0.002 0.000 0.244 82 G C 0.377 175.324 174.900 0.078 0.000 1.005 82 G CA -0.307 44.832 45.100 0.065 0.000 0.713 82 G HN 0.782 nan 8.290 nan 0.000 0.515 83 G N -2.384 106.499 108.800 0.138 0.000 2.050 83 G HA2 0.622 4.584 3.960 0.002 0.000 0.274 83 G HA3 0.622 4.584 3.960 0.002 0.000 0.274 83 G C 0.417 175.242 174.900 -0.126 0.000 1.733 83 G CA 1.023 46.114 45.100 -0.016 0.000 0.905 83 G HN 1.589 nan 8.290 nan 0.000 0.728 84 A N 1.550 124.069 122.820 -0.502 0.000 2.014 84 A HA 0.220 4.541 4.320 0.002 0.000 0.218 84 A C 2.597 180.079 177.584 -0.170 0.000 1.163 84 A CA 2.478 54.137 52.037 -0.630 0.000 0.652 84 A CB -0.301 18.192 19.000 -0.845 0.000 0.808 84 A HN 1.268 nan 8.150 nan 0.000 0.449 85 S N 0.167 115.797 115.700 -0.116 0.000 2.383 85 S HA -0.199 4.272 4.470 0.002 0.000 0.229 85 S C 2.074 176.673 174.600 -0.002 0.000 1.030 85 S CA 1.866 60.038 58.200 -0.047 0.000 1.002 85 S CB -0.276 62.901 63.200 -0.039 0.000 0.829 85 S HN 0.823 nan 8.310 nan 0.000 0.467 86 K N 0.136 120.547 120.400 0.018 0.000 2.243 86 K HA 0.098 4.419 4.320 0.002 0.000 0.201 86 K C 1.765 178.409 176.600 0.073 0.000 1.051 86 K CA 0.901 57.214 56.287 0.043 0.000 0.970 86 K CB -0.247 32.281 32.500 0.048 0.000 0.755 86 K HN 0.255 nan 8.250 nan 0.000 0.465 87 V N 1.493 121.475 119.914 0.113 0.000 2.407 87 V HA -0.014 4.108 4.120 0.002 0.000 0.245 87 V C 1.459 177.636 176.094 0.138 0.000 1.041 87 V CA 1.402 63.802 62.300 0.167 0.000 1.040 87 V CB -1.131 30.888 31.823 0.328 0.000 0.671 87 V HN 0.742 nan 8.190 nan 0.000 0.455 88 G N -0.118 108.752 108.800 0.117 0.000 2.645 88 G HA2 -0.302 3.659 3.960 0.002 0.000 0.246 88 G HA3 -0.302 3.659 3.960 0.002 0.000 0.246 88 G C -0.162 174.826 174.900 0.147 0.000 1.322 88 G CA 0.188 45.348 45.100 0.100 0.000 0.898 88 G HN 0.464 nan 8.290 nan 0.000 0.573 89 Q N 0.936 120.807 119.800 0.119 0.000 2.313 89 Q HA 0.491 4.832 4.340 0.002 0.000 0.266 89 Q C 0.476 176.563 176.000 0.145 0.000 0.989 89 Q CA 0.965 56.854 55.803 0.143 0.000 0.890 89 Q CB 0.448 29.247 28.738 0.101 0.000 1.200 89 Q HN 1.135 nan 8.270 nan 0.000 0.396 90 T N -0.012 114.659 114.554 0.196 0.000 2.909 90 T HA 0.290 4.641 4.350 0.002 0.000 0.299 90 T C -0.594 174.167 174.700 0.102 0.000 1.073 90 T CA -0.984 61.183 62.100 0.110 0.000 0.999 90 T CB 1.180 70.073 68.868 0.042 0.000 1.098 90 T HN 0.351 nan 8.240 nan 0.000 0.477 91 D N 2.181 122.590 120.400 0.015 0.000 2.845 91 D HA 0.230 4.872 4.640 0.002 0.000 0.235 91 D C 0.339 176.580 176.300 -0.098 0.000 1.158 91 D CA -0.176 53.829 54.000 0.008 0.000 0.990 91 D CB -0.161 40.641 40.800 0.002 0.000 1.094 91 D HN 0.443 nan 8.370 nan 0.000 0.486 92 N N 0.689 119.259 118.700 -0.216 0.000 2.203 92 N HA -0.011 4.731 4.740 0.002 0.000 0.207 92 N C -0.546 174.716 175.510 -0.414 0.000 1.130 92 N CA -0.176 52.525 53.050 -0.581 0.000 0.861 92 N CB 0.726 38.406 38.487 -1.345 0.000 1.005 92 N HN 0.271 nan 8.380 nan 0.000 0.507 93 D N 2.435 122.845 120.400 0.016 0.000 2.533 93 D HA 0.029 4.671 4.640 0.002 0.000 0.236 93 D C -2.079 174.215 176.300 -0.009 0.000 1.137 93 D CA -0.402 53.672 54.000 0.123 0.000 0.867 93 D CB 0.460 41.397 40.800 0.228 0.000 1.170 93 D HN 0.169 nan 8.370 nan 0.000 0.474 94 P HA -0.038 nan 4.420 nan 0.000 0.269 94 P C 0.443 177.735 177.300 -0.013 0.000 1.215 94 P CA -0.338 62.737 63.100 -0.042 0.000 0.780 94 P CB 0.837 32.516 31.700 -0.035 0.000 0.898 95 Q N 2.986 122.768 119.800 -0.030 0.000 2.118 95 Q HA -0.260 4.082 4.340 0.002 0.000 0.211 95 Q C 2.108 178.099 176.000 -0.015 0.000 0.998 95 Q CA 2.913 58.704 55.803 -0.021 0.000 0.872 95 Q CB -1.423 27.299 28.738 -0.026 0.000 0.925 95 Q HN 0.569 nan 8.270 nan 0.000 0.414 96 A N -0.737 122.065 122.820 -0.030 0.000 1.948 96 A HA -0.191 4.131 4.320 0.002 0.000 0.220 96 A C 1.958 179.520 177.584 -0.037 0.000 1.177 96 A CA 1.797 53.807 52.037 -0.046 0.000 0.636 96 A CB -0.559 18.387 19.000 -0.090 0.000 0.815 96 A HN 0.440 nan 8.150 nan 0.000 0.449 97 I N -0.825 119.741 120.570 -0.008 0.000 2.585 97 I HA -0.059 4.113 4.170 0.002 0.000 0.254 97 I C 2.207 178.358 176.117 0.057 0.000 1.129 97 I CA 1.073 62.398 61.300 0.042 0.000 1.455 97 I CB -0.205 37.873 38.000 0.130 0.000 1.111 97 I HN 0.156 nan 8.210 nan 0.000 0.433 98 K N 0.501 120.930 120.400 0.049 0.000 2.103 98 K HA -0.196 4.126 4.320 0.002 0.000 0.207 98 K C 1.256 177.873 176.600 0.027 0.000 1.048 98 K CA 1.510 57.821 56.287 0.040 0.000 0.930 98 K CB -0.193 32.322 32.500 0.024 0.000 0.716 98 K HN 0.287 nan 8.250 nan 0.000 0.444 99 D N 0.635 121.046 120.400 0.019 0.000 2.317 99 D HA -0.004 4.637 4.640 0.002 0.000 0.211 99 D C 0.489 176.803 176.300 0.022 0.000 0.966 99 D CA 0.402 54.411 54.000 0.015 0.000 0.876 99 D CB -0.012 40.793 40.800 0.008 0.000 0.927 99 D HN 0.105 nan 8.370 nan 0.000 0.519 100 L N 2.110 123.352 121.223 0.031 0.000 2.525 100 L HA 0.083 4.424 4.340 0.002 0.000 0.278 100 L C -1.800 175.090 176.870 0.033 0.000 1.218 100 L CA -1.332 53.532 54.840 0.039 0.000 0.878 100 L CB -0.164 41.927 42.059 0.054 0.000 1.127 100 L HN -0.191 nan 8.230 nan 0.000 0.492 101 P HA 0.117 nan 4.420 nan 0.000 0.270 101 P C -2.440 174.875 177.300 0.025 0.000 1.223 101 P CA -1.014 62.102 63.100 0.026 0.000 0.785 101 P CB -0.263 31.453 31.700 0.026 0.000 0.923 102 P HA 0.012 nan 4.420 nan 0.000 0.264 102 P C -0.607 176.702 177.300 0.015 0.000 1.183 102 P CA 0.595 63.705 63.100 0.016 0.000 0.763 102 P CB 0.295 32.003 31.700 0.013 0.000 0.807 103 Q N 1.242 121.048 119.800 0.010 0.000 2.399 103 Q HA 0.626 4.968 4.340 0.002 0.000 0.276 103 Q C 0.498 176.499 176.000 0.001 0.000 1.098 103 Q CA -0.821 54.987 55.803 0.007 0.000 0.827 103 Q CB 2.098 30.838 28.738 0.004 0.000 1.386 103 Q HN 0.666 nan 8.270 nan 0.000 0.443 104 G N -0.191 108.610 108.800 0.002 0.000 2.598 104 G HA2 0.079 4.041 3.960 0.002 0.000 0.244 104 G HA3 0.079 4.041 3.960 0.002 0.000 0.244 104 G C -0.413 174.488 174.900 0.002 0.000 1.302 104 G CA 0.193 45.292 45.100 -0.001 0.000 0.903 104 G HN 1.155 nan 8.290 nan 0.000 0.575 105 E N 0.000 120.200 120.200 -0.000 0.000 2.725 105 E HA 0.000 4.351 4.350 0.002 0.000 0.291 105 E CA 0.000 nan 56.400 nan 0.000 0.976 105 E CB 0.000 nan 29.700 nan 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440