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 3hui_1_A DATA FIRST_RESID -6 DATA SEQUENCE VPRGSHMAKI NFVDHTGETR TVEVEEGATV MEAAIRNAIP GVEAECGGAC DATA SEQUENCE ACATCHVYVD EAWREKVGGP SPMEEDMLDF GYDVRPNSRL SCQIKVSNEL DATA SEQUENCE DGLIVTTPER QR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -6 V HA 0.000 nan 4.120 nan 0.000 0.244 -6 V C 0.000 176.065 176.094 -0.049 0.000 1.182 -6 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 -6 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 -5 P HA 0.310 nan 4.420 nan 0.000 0.270 -5 P C -0.330 176.926 177.300 -0.074 0.000 1.242 -5 P CA 0.054 63.102 63.100 -0.088 0.000 0.768 -5 P CB 0.078 31.692 31.700 -0.144 0.000 0.820 -4 R N 2.439 122.912 120.500 -0.046 0.000 2.523 -4 R HA 0.197 4.536 4.340 -0.001 0.000 0.281 -4 R C 1.472 177.755 176.300 -0.029 0.000 0.969 -4 R CA 1.007 57.088 56.100 -0.031 0.000 1.093 -4 R CB -0.423 29.864 30.300 -0.021 0.000 0.917 -4 R HN 0.841 nan 8.270 nan 0.000 0.408 -3 G N 2.024 110.813 108.800 -0.017 0.000 2.187 -3 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.261 -3 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.261 -3 G C -0.223 174.674 174.900 -0.005 0.000 1.000 -3 G CA 0.621 45.717 45.100 -0.006 0.000 0.718 -3 G HN 0.553 nan 8.290 nan 0.000 0.519 -2 S N -1.004 114.676 115.700 -0.034 0.000 2.593 -2 S HA 0.605 5.075 4.470 -0.001 0.000 0.297 -2 S C 0.399 175.012 174.600 0.022 0.000 1.112 -2 S CA -0.205 57.962 58.200 -0.055 0.000 1.043 -2 S CB 0.858 63.924 63.200 -0.222 0.000 1.054 -2 S HN 0.561 nan 8.310 nan 0.000 0.516 -1 H N 0.585 119.659 119.070 0.007 0.000 2.506 -1 H HA -0.132 4.423 4.556 -0.001 0.000 0.323 -1 H C -0.367 174.964 175.328 0.006 0.000 1.076 -1 H CA -0.200 55.852 56.048 0.007 0.000 1.108 -1 H CB -1.202 28.565 29.762 0.008 0.000 1.569 -1 H HN 0.329 nan 8.280 nan 0.000 0.399 0 M N 0.861 120.529 119.600 0.115 0.000 2.238 0 M HA 0.427 4.906 4.480 -0.001 0.000 0.347 0 M C 0.804 177.129 176.300 0.042 0.000 1.173 0 M CA 0.236 55.573 55.300 0.061 0.000 1.147 0 M CB 0.865 33.491 32.600 0.042 0.000 1.547 0 M HN 0.430 nan 8.290 nan 0.000 0.455 1 A N 3.539 126.371 122.820 0.021 0.000 2.365 1 A HA 0.629 4.948 4.320 -0.001 0.000 0.318 1 A C -0.435 177.130 177.584 -0.031 0.000 1.091 1 A CA -0.896 51.138 52.037 -0.006 0.000 0.763 1 A CB 1.198 20.188 19.000 -0.017 0.000 1.248 1 A HN 0.781 nan 8.150 nan 0.000 0.442 2 K N 1.673 122.044 120.400 -0.050 0.000 2.276 2 K HA 0.492 4.812 4.320 -0.001 0.000 0.283 2 K C -0.929 175.576 176.600 -0.159 0.000 1.044 2 K CA -0.137 56.108 56.287 -0.070 0.000 0.944 2 K CB 0.815 33.285 32.500 -0.050 0.000 1.012 2 K HN 0.468 nan 8.250 nan 0.000 0.472 3 I N 2.898 123.366 120.570 -0.170 0.000 2.466 3 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 3 I C -0.569 175.340 176.117 -0.346 0.000 1.026 3 I CA -0.760 60.338 61.300 -0.337 0.000 1.078 3 I CB 1.618 39.401 38.000 -0.363 0.000 1.249 3 I HN 0.535 nan 8.210 nan 0.000 0.429 4 N N 6.245 124.691 118.700 -0.423 0.000 2.437 4 N HA 0.407 5.146 4.740 -0.001 0.000 0.259 4 N C -1.208 174.080 175.510 -0.370 0.000 0.983 4 N CA -0.262 52.624 53.050 -0.272 0.000 0.937 4 N CB 1.635 40.022 38.487 -0.167 0.000 1.122 4 N HN 0.265 nan 8.380 nan 0.000 0.499 5 F N 1.340 121.260 119.950 -0.049 0.000 2.388 5 F HA 0.290 4.816 4.527 -0.001 0.000 0.358 5 F C 0.373 176.162 175.800 -0.017 0.000 1.122 5 F CA -0.776 57.202 58.000 -0.037 0.000 1.056 5 F CB 1.146 40.124 39.000 -0.036 0.000 1.155 5 F HN 0.037 nan 8.300 nan 0.000 0.461 6 V N 3.839 123.840 119.914 0.146 0.000 2.370 6 V HA 0.242 4.362 4.120 -0.001 0.000 0.283 6 V C -0.198 175.967 176.094 0.118 0.000 1.023 6 V CA -0.945 61.417 62.300 0.104 0.000 0.857 6 V CB 1.107 32.972 31.823 0.070 0.000 0.985 6 V HN 0.687 nan 8.190 nan 0.000 0.443 7 D N 2.127 122.586 120.400 0.098 0.000 2.433 7 D HA 0.036 4.675 4.640 -0.001 0.000 0.255 7 D C 1.127 177.502 176.300 0.125 0.000 1.226 7 D CA -0.324 53.737 54.000 0.102 0.000 1.015 7 D CB 0.395 41.239 40.800 0.073 0.000 1.091 7 D HN 0.494 nan 8.370 nan 0.000 0.527 8 H N -1.783 117.311 119.070 0.040 0.000 2.489 8 H HA -0.080 4.475 4.556 -0.001 0.000 0.295 8 H C 1.612 176.963 175.328 0.038 0.000 1.082 8 H CA 2.272 58.349 56.048 0.049 0.000 1.295 8 H CB -0.096 29.690 29.762 0.040 0.000 1.380 8 H HN 0.531 nan 8.280 nan 0.000 0.548 9 T N -4.532 110.027 114.554 0.008 0.000 3.100 9 T HA 0.220 4.569 4.350 -0.001 0.000 0.253 9 T C 1.741 176.418 174.700 -0.039 0.000 1.118 9 T CA 0.613 62.688 62.100 -0.041 0.000 1.058 9 T CB 0.089 68.961 68.868 0.007 0.000 0.953 9 T HN 0.489 nan 8.240 nan 0.000 0.515 10 G N 0.822 109.613 108.800 -0.016 0.000 2.179 10 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.220 10 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.220 10 G C -0.193 174.716 174.900 0.015 0.000 0.990 10 G CA -0.030 45.067 45.100 -0.004 0.000 0.646 10 G HN 0.745 nan 8.290 nan 0.000 0.517 11 E N 1.737 121.951 120.200 0.022 0.000 2.259 11 E HA 0.586 4.935 4.350 -0.001 0.000 0.281 11 E C 0.346 176.972 176.600 0.042 0.000 1.037 11 E CA 0.181 56.597 56.400 0.027 0.000 0.854 11 E CB 0.460 30.174 29.700 0.024 0.000 1.051 11 E HN 0.137 nan 8.360 nan 0.000 0.409 12 T N 5.541 120.120 114.554 0.041 0.000 2.875 12 T HA 0.508 4.857 4.350 -0.001 0.000 0.284 12 T C -0.267 174.469 174.700 0.060 0.000 0.995 12 T CA -0.592 61.540 62.100 0.054 0.000 1.060 12 T CB 0.638 69.529 68.868 0.038 0.000 0.967 12 T HN 0.346 nan 8.240 nan 0.000 0.476 13 R N 1.752 122.309 120.500 0.095 0.000 2.476 13 R HA 0.502 4.842 4.340 -0.001 0.000 0.305 13 R C -0.741 175.641 176.300 0.136 0.000 0.965 13 R CA -0.687 55.472 56.100 0.099 0.000 0.867 13 R CB 1.776 32.132 30.300 0.093 0.000 1.176 13 R HN 0.529 nan 8.270 nan 0.000 0.447 14 T N 2.475 117.080 114.554 0.086 0.000 2.859 14 T HA 0.528 4.877 4.350 -0.001 0.000 0.281 14 T C -0.147 174.603 174.700 0.083 0.000 1.005 14 T CA -0.708 61.434 62.100 0.069 0.000 1.025 14 T CB 1.551 70.433 68.868 0.024 0.000 0.977 14 T HN 0.421 nan 8.240 nan 0.000 0.458 15 V N 0.029 120.000 119.914 0.094 0.000 3.159 15 V HA 0.737 4.857 4.120 -0.001 0.000 0.308 15 V C -1.235 174.890 176.094 0.050 0.000 1.190 15 V CA -1.197 61.156 62.300 0.089 0.000 1.037 15 V CB 2.305 34.218 31.823 0.149 0.000 1.060 15 V HN 0.843 nan 8.190 nan 0.000 0.437 16 E N 0.756 120.980 120.200 0.040 0.000 2.199 16 E HA 0.743 5.092 4.350 -0.001 0.000 0.269 16 E C -1.517 175.102 176.600 0.032 0.000 0.899 16 E CA -0.719 55.696 56.400 0.024 0.000 0.772 16 E CB 2.729 32.441 29.700 0.020 0.000 1.155 16 E HN 0.646 nan 8.360 nan 0.000 0.408 17 V N 2.552 122.481 119.914 0.026 0.000 2.925 17 V HA 0.199 4.318 4.120 -0.001 0.000 0.311 17 V C -1.159 174.950 176.094 0.025 0.000 1.104 17 V CA -0.755 61.562 62.300 0.029 0.000 0.954 17 V CB 2.262 34.109 31.823 0.041 0.000 1.022 17 V HN 0.631 nan 8.190 nan 0.000 0.427 18 E N 3.146 123.360 120.200 0.023 0.000 2.415 18 E HA 0.179 4.529 4.350 -0.001 0.000 0.262 18 E C -0.171 176.448 176.600 0.033 0.000 1.038 18 E CA 0.289 56.705 56.400 0.026 0.000 0.921 18 E CB 0.343 30.045 29.700 0.003 0.000 0.950 18 E HN 0.636 nan 8.360 nan 0.000 0.438 19 E N 0.631 120.866 120.200 0.058 0.000 2.384 19 E HA 0.239 4.588 4.350 -0.001 0.000 0.266 19 E C 0.867 177.492 176.600 0.042 0.000 1.012 19 E CA 0.686 57.122 56.400 0.060 0.000 0.901 19 E CB 0.550 30.313 29.700 0.105 0.000 0.967 19 E HN 0.746 nan 8.360 nan 0.000 0.435 20 G N 1.681 110.501 108.800 0.033 0.000 2.284 20 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 20 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 20 G C 0.384 175.295 174.900 0.019 0.000 1.009 20 G CA -0.137 44.978 45.100 0.025 0.000 0.625 20 G HN 0.793 nan 8.290 nan 0.000 0.501 21 A N 0.419 123.250 122.820 0.018 0.000 2.272 21 A HA 0.804 5.123 4.320 -0.001 0.000 0.275 21 A C 0.923 178.521 177.584 0.022 0.000 1.096 21 A CA 1.152 53.200 52.037 0.018 0.000 0.822 21 A CB 0.286 19.298 19.000 0.020 0.000 1.088 21 A HN 1.726 nan 8.150 nan 0.000 0.495 22 T N -2.329 112.241 114.554 0.027 0.000 2.927 22 T HA 0.420 4.769 4.350 -0.001 0.000 0.281 22 T C 0.957 175.687 174.700 0.050 0.000 0.998 22 T CA -0.119 62.000 62.100 0.032 0.000 1.019 22 T CB 0.972 69.860 68.868 0.033 0.000 1.061 22 T HN 0.406 nan 8.240 nan 0.000 0.518 23 V N 1.491 121.438 119.914 0.056 0.000 2.515 23 V HA -0.125 3.995 4.120 -0.001 0.000 0.250 23 V C 2.678 178.887 176.094 0.190 0.000 1.058 23 V CA 1.681 64.044 62.300 0.105 0.000 1.064 23 V CB -0.914 30.941 31.823 0.053 0.000 0.675 23 V HN 0.886 nan 8.190 nan 0.000 0.461 24 M N 0.400 120.067 119.600 0.111 0.000 2.117 24 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 24 M C 2.065 178.389 176.300 0.040 0.000 1.065 24 M CA 1.917 57.261 55.300 0.073 0.000 1.114 24 M CB -0.635 31.990 32.600 0.043 0.000 1.361 24 M HN 0.440 nan 8.290 nan 0.000 0.408 25 E N 0.062 120.288 120.200 0.043 0.000 2.150 25 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 25 E C 1.965 178.584 176.600 0.032 0.000 0.985 25 E CA 1.132 57.547 56.400 0.024 0.000 0.814 25 E CB -0.156 29.557 29.700 0.022 0.000 0.752 25 E HN 0.659 nan 8.360 nan 0.000 0.466 26 A N 1.238 124.111 122.820 0.088 0.000 1.969 26 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 26 A C 2.272 179.895 177.584 0.065 0.000 1.169 26 A CA 1.558 53.676 52.037 0.135 0.000 0.635 26 A CB -0.328 18.820 19.000 0.246 0.000 0.810 26 A HN 0.288 nan 8.150 nan 0.000 0.445 27 A N -0.219 122.561 122.820 -0.067 0.000 1.878 27 A HA 0.136 4.455 4.320 -0.001 0.000 0.213 27 A C 1.961 179.396 177.584 -0.248 0.000 1.192 27 A CA 1.168 52.934 52.037 -0.452 0.000 0.619 27 A CB -0.367 18.246 19.000 -0.645 0.000 0.837 27 A HN 0.331 nan 8.150 nan 0.000 0.446 28 I N 0.263 120.752 120.570 -0.136 0.000 2.226 28 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 28 I C 2.425 178.499 176.117 -0.071 0.000 1.100 28 I CA 1.436 62.680 61.300 -0.093 0.000 1.374 28 I CB -1.255 36.712 38.000 -0.055 0.000 1.057 28 I HN 0.341 nan 8.210 nan 0.000 0.413 29 R N 0.647 121.118 120.500 -0.050 0.000 2.237 29 R HA -0.055 4.284 4.340 -0.001 0.000 0.219 29 R C 0.987 177.264 176.300 -0.038 0.000 1.080 29 R CA 0.697 56.777 56.100 -0.032 0.000 0.995 29 R CB -0.120 30.172 30.300 -0.013 0.000 0.875 29 R HN 0.456 nan 8.270 nan 0.000 0.462 30 N N 0.016 118.680 118.700 -0.060 0.000 2.234 30 N HA 0.119 4.858 4.740 -0.001 0.000 0.227 30 N C -0.275 175.182 175.510 -0.087 0.000 1.151 30 N CA 0.473 53.488 53.050 -0.059 0.000 0.865 30 N CB 1.539 40.001 38.487 -0.041 0.000 1.066 30 N HN 0.065 nan 8.380 nan 0.000 0.515 31 A N 0.880 123.642 122.820 -0.097 0.000 2.704 31 A HA -0.203 4.116 4.320 -0.001 0.000 0.299 31 A C 0.363 177.866 177.584 -0.134 0.000 1.507 31 A CA 0.456 52.434 52.037 -0.099 0.000 0.776 31 A CB -2.078 16.883 19.000 -0.065 0.000 1.027 31 A HN 0.241 nan 8.150 nan 0.000 0.475 32 I N 0.287 120.724 120.570 -0.222 0.000 2.556 32 I HA 0.184 4.353 4.170 -0.001 0.000 0.284 32 I C -1.570 174.410 176.117 -0.227 0.000 1.114 32 I CA -1.700 59.424 61.300 -0.293 0.000 1.418 32 I CB -0.011 37.593 38.000 -0.660 0.000 1.394 32 I HN 0.132 nan 8.210 nan 0.000 0.552 33 P HA 0.291 nan 4.420 nan 0.000 0.274 33 P C 0.690 177.932 177.300 -0.098 0.000 1.231 33 P CA 0.129 63.170 63.100 -0.098 0.000 0.790 33 P CB 0.811 32.479 31.700 -0.055 0.000 0.951 34 G N 0.011 108.766 108.800 -0.075 0.000 2.179 34 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.260 34 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.260 34 G C -0.152 174.700 174.900 -0.080 0.000 0.977 34 G CA -0.025 45.036 45.100 -0.065 0.000 0.641 34 G HN 0.544 nan 8.290 nan 0.000 0.533 35 V N 0.682 120.533 119.914 -0.105 0.000 2.588 35 V HA 0.693 4.812 4.120 -0.001 0.000 0.304 35 V C -0.062 175.985 176.094 -0.078 0.000 1.042 35 V CA -0.746 61.497 62.300 -0.096 0.000 0.877 35 V CB 1.822 33.552 31.823 -0.155 0.000 0.996 35 V HN 0.404 nan 8.190 nan 0.000 0.425 36 E N 2.378 122.553 120.200 -0.042 0.000 2.393 36 E HA 0.863 5.212 4.350 -0.001 0.000 0.265 36 E C -0.644 175.945 176.600 -0.018 0.000 0.941 36 E CA -1.018 55.362 56.400 -0.032 0.000 0.801 36 E CB 2.540 32.228 29.700 -0.019 0.000 1.313 36 E HN 0.704 nan 8.360 nan 0.000 0.435 37 A N 1.378 124.189 122.820 -0.016 0.000 3.453 37 A HA 0.138 4.457 4.320 -0.001 0.000 0.262 37 A C 0.657 178.236 177.584 -0.009 0.000 1.026 37 A CA -0.375 51.657 52.037 -0.008 0.000 0.938 37 A CB 0.011 19.004 19.000 -0.012 0.000 1.246 37 A HN 0.779 nan 8.150 nan 0.000 0.546 38 E N -0.105 120.091 120.200 -0.007 0.000 2.108 38 E HA -0.295 4.054 4.350 -0.001 0.000 0.203 38 E C 1.618 178.210 176.600 -0.013 0.000 1.022 38 E CA 2.410 58.803 56.400 -0.011 0.000 0.823 38 E CB -0.107 29.586 29.700 -0.012 0.000 0.744 38 E HN 0.941 nan 8.360 nan 0.000 0.456 39 C N -0.967 118.327 119.300 -0.010 0.000 2.673 39 C HA 0.580 5.039 4.460 -0.001 0.000 0.274 39 C C 1.512 176.498 174.990 -0.007 0.000 1.276 39 C CA 0.062 59.074 59.018 -0.011 0.000 1.701 39 C CB -0.851 26.883 27.740 -0.010 0.000 1.836 39 C HN 0.570 nan 8.230 nan 0.000 0.596 40 G N 0.630 109.427 108.800 -0.006 0.000 2.249 40 G HA2 0.251 4.210 3.960 -0.001 0.000 0.273 40 G HA3 0.251 4.210 3.960 -0.001 0.000 0.273 40 G C 1.027 175.928 174.900 0.000 0.000 1.036 40 G CA 0.591 45.688 45.100 -0.004 0.000 0.824 40 G HN 2.298 nan 8.290 nan 0.000 0.504 41 G N -2.103 106.699 108.800 0.005 0.000 2.137 41 G HA2 0.157 4.116 3.960 -0.001 0.000 0.237 41 G HA3 0.157 4.116 3.960 -0.001 0.000 0.237 41 G C 0.920 175.825 174.900 0.009 0.000 1.002 41 G CA 1.085 46.191 45.100 0.010 0.000 0.702 41 G HN 2.176 nan 8.290 nan 0.000 0.515 42 A N -0.937 121.886 122.820 0.006 0.000 2.379 42 A HA 0.521 4.840 4.320 -0.001 0.000 0.236 42 A C 1.831 179.420 177.584 0.008 0.000 1.272 42 A CA 1.175 53.215 52.037 0.005 0.000 0.886 42 A CB -0.603 18.397 19.000 0.001 0.000 0.962 42 A HN 2.108 nan 8.150 nan 0.000 0.504 43 C N -1.937 117.370 119.300 0.013 0.000 4.235 43 C HA -0.221 4.238 4.460 -0.001 0.000 0.301 43 C C 1.458 176.458 174.990 0.016 0.000 1.409 43 C CA 0.706 59.735 59.018 0.018 0.000 2.024 43 C CB -2.370 25.382 27.740 0.020 0.000 1.286 43 C HN 1.106 nan 8.230 nan 0.000 0.746 44 A N -0.880 121.945 122.820 0.007 0.000 2.508 44 A HA 0.609 4.928 4.320 -0.001 0.000 0.257 44 A C 0.745 178.318 177.584 -0.018 0.000 1.226 44 A CA 0.881 52.916 52.037 -0.004 0.000 0.947 44 A CB -0.142 18.850 19.000 -0.013 0.000 1.079 44 A HN 1.862 nan 8.150 nan 0.000 0.531 45 C N -4.543 114.756 119.300 -0.001 0.000 3.275 45 C HA 0.888 5.347 4.460 -0.001 0.000 0.373 45 C C 0.645 175.656 174.990 0.034 0.000 1.934 45 C CA 0.157 59.172 59.018 -0.005 0.000 1.228 45 C CB 1.289 29.022 27.740 -0.012 0.000 2.317 45 C HN 0.837 nan 8.230 nan 0.000 0.437 46 A N -0.432 122.417 122.820 0.049 0.000 2.630 46 A HA 0.363 4.682 4.320 -0.001 0.000 0.287 46 A C 1.150 178.788 177.584 0.089 0.000 1.040 46 A CA 0.896 52.973 52.037 0.066 0.000 0.971 46 A CB -0.751 18.294 19.000 0.076 0.000 1.241 46 A HN 1.596 nan 8.150 nan 0.000 0.558 47 T N -2.851 111.744 114.554 0.069 0.000 3.163 47 T HA -0.055 4.294 4.350 -0.001 0.000 0.260 47 T C 1.231 175.963 174.700 0.053 0.000 1.156 47 T CA 1.118 63.258 62.100 0.065 0.000 1.072 47 T CB -1.318 67.571 68.868 0.035 0.000 0.937 47 T HN 0.983 nan 8.240 nan 0.000 0.528 48 C N 0.321 119.659 119.300 0.064 0.000 2.881 48 C HA 0.413 4.873 4.460 -0.001 0.000 0.290 48 C C 0.933 175.977 174.990 0.090 0.000 1.362 48 C CA -1.586 57.464 59.018 0.053 0.000 1.757 48 C CB -2.336 25.431 27.740 0.044 0.000 2.265 48 C HN 0.674 nan 8.230 nan 0.000 0.600 49 H N 1.602 120.658 119.070 -0.023 0.000 3.001 49 H HA 0.404 4.959 4.556 -0.002 0.000 0.334 49 H C -0.239 175.008 175.328 -0.134 0.000 1.034 49 H CA 1.272 57.283 56.048 -0.063 0.000 1.420 49 H CB 0.968 30.693 29.762 -0.063 0.000 1.405 49 H HN 0.567 nan 8.280 nan 0.000 0.593 50 V N 3.062 122.858 119.914 -0.197 0.000 3.147 50 V HA 0.327 4.446 4.120 -0.001 0.000 0.306 50 V C -1.842 174.068 176.094 -0.306 0.000 1.209 50 V CA -1.131 60.946 62.300 -0.371 0.000 1.023 50 V CB 1.674 33.460 31.823 -0.062 0.000 1.059 50 V HN 0.577 nan 8.190 nan 0.000 0.435 51 Y N 1.159 121.429 120.300 -0.051 0.000 2.353 51 Y HA 0.676 5.226 4.550 -0.001 0.000 0.340 51 Y C 0.382 176.300 175.900 0.030 0.000 0.972 51 Y CA -1.145 56.965 58.100 0.017 0.000 1.157 51 Y CB 1.618 40.086 38.460 0.014 0.000 1.157 51 Y HN 0.551 nan 8.280 nan 0.000 0.495 52 V N 4.295 124.331 119.914 0.204 0.000 2.508 52 V HA -0.025 4.094 4.120 -0.001 0.000 0.281 52 V C 0.564 176.756 176.094 0.163 0.000 1.041 52 V CA -0.724 61.661 62.300 0.141 0.000 1.016 52 V CB 0.638 32.542 31.823 0.136 0.000 0.984 52 V HN 0.742 nan 8.190 nan 0.000 0.478 53 D N 3.597 124.096 120.400 0.165 0.000 2.488 53 D HA -0.084 4.555 4.640 -0.001 0.000 0.238 53 D C 1.177 177.599 176.300 0.202 0.000 1.138 53 D CA -0.050 54.066 54.000 0.194 0.000 0.873 53 D CB 1.112 42.065 40.800 0.255 0.000 1.183 53 D HN 0.737 nan 8.370 nan 0.000 0.458 54 E N 3.610 123.883 120.200 0.121 0.000 2.113 54 E HA -0.274 4.075 4.350 -0.001 0.000 0.210 54 E C 1.743 178.368 176.600 0.043 0.000 1.040 54 E CA 2.418 58.860 56.400 0.071 0.000 0.847 54 E CB -0.469 29.252 29.700 0.034 0.000 0.755 54 E HN 0.584 nan 8.360 nan 0.000 0.459 55 A N -0.930 121.899 122.820 0.014 0.000 2.076 55 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 55 A C 1.582 178.971 177.584 -0.325 0.000 1.160 55 A CA 1.506 53.434 52.037 -0.181 0.000 0.653 55 A CB -0.840 17.996 19.000 -0.273 0.000 0.801 55 A HN 0.526 nan 8.150 nan 0.000 0.455 56 W N -1.092 120.207 121.300 -0.001 0.000 3.127 56 W HA 0.314 4.973 4.660 -0.001 0.000 0.344 56 W C 1.972 178.494 176.519 0.005 0.000 1.151 56 W CA -0.428 56.916 57.345 -0.003 0.000 1.765 56 W CB 0.203 29.656 29.460 -0.011 0.000 1.085 56 W HN 0.176 nan 8.180 nan 0.000 0.596 57 R N 0.691 121.291 120.500 0.167 0.000 2.091 57 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 57 R C 1.810 178.160 176.300 0.084 0.000 1.136 57 R CA 1.433 57.603 56.100 0.118 0.000 0.959 57 R CB -0.232 30.117 30.300 0.083 0.000 0.856 57 R HN 0.106 nan 8.270 nan 0.000 0.437 58 E N 0.987 121.216 120.200 0.047 0.000 2.051 58 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 58 E C 1.840 178.468 176.600 0.048 0.000 0.991 58 E CA 1.272 57.689 56.400 0.029 0.000 0.799 58 E CB -0.039 29.657 29.700 -0.006 0.000 0.748 58 E HN 0.329 nan 8.360 nan 0.000 0.449 59 K N 0.357 120.799 120.400 0.070 0.000 2.097 59 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 59 K C 2.226 178.895 176.600 0.116 0.000 1.050 59 K CA 0.771 57.117 56.287 0.099 0.000 0.938 59 K CB 0.054 32.646 32.500 0.153 0.000 0.718 59 K HN -0.042 nan 8.250 nan 0.000 0.442 60 V N 0.419 120.416 119.914 0.139 0.000 2.407 60 V HA -0.023 4.096 4.120 -0.001 0.000 0.245 60 V C 1.055 177.196 176.094 0.078 0.000 1.041 60 V CA 1.230 63.595 62.300 0.109 0.000 1.040 60 V CB -0.610 31.284 31.823 0.118 0.000 0.671 60 V HN 0.658 nan 8.190 nan 0.000 0.455 61 G N -1.037 107.808 108.800 0.075 0.000 2.746 61 G HA2 0.132 4.091 3.960 -0.001 0.000 0.685 61 G HA3 0.132 4.091 3.960 -0.001 0.000 0.685 61 G C 0.085 175.020 174.900 0.058 0.000 1.350 61 G CA -0.628 44.506 45.100 0.057 0.000 0.837 61 G HN 0.858 nan 8.290 nan 0.000 0.564 62 G N 0.331 109.160 108.800 0.048 0.000 2.588 62 G HA2 0.798 4.757 3.960 -0.001 0.000 0.281 62 G HA3 0.798 4.757 3.960 -0.001 0.000 0.281 62 G C -1.722 173.204 174.900 0.043 0.000 1.236 62 G CA -0.249 44.880 45.100 0.047 0.000 0.969 62 G HN 0.775 nan 8.290 nan 0.000 0.504 63 P HA 0.201 nan 4.420 nan 0.000 0.276 63 P C 0.153 177.467 177.300 0.024 0.000 1.244 63 P CA -0.259 62.860 63.100 0.033 0.000 0.801 63 P CB 1.413 33.130 31.700 0.028 0.000 1.006 64 S N 1.234 116.947 115.700 0.022 0.000 2.645 64 S HA 0.292 4.761 4.470 -0.001 0.000 0.266 64 S C -1.757 172.851 174.600 0.013 0.000 1.258 64 S CA -1.055 57.156 58.200 0.018 0.000 0.990 64 S CB 0.097 63.308 63.200 0.018 0.000 0.967 64 S HN 0.224 nan 8.310 nan 0.000 0.556 65 P HA -0.136 nan 4.420 nan 0.000 0.216 65 P C 1.774 179.079 177.300 0.009 0.000 1.150 65 P CA 1.552 64.656 63.100 0.007 0.000 0.837 65 P CB -0.152 31.552 31.700 0.006 0.000 0.786 66 M N -1.554 118.054 119.600 0.013 0.000 2.319 66 M HA -0.045 4.434 4.480 -0.001 0.000 0.265 66 M C 1.999 178.311 176.300 0.020 0.000 1.068 66 M CA 1.835 57.145 55.300 0.017 0.000 1.118 66 M CB -0.785 31.825 32.600 0.017 0.000 1.395 66 M HN -0.155 nan 8.290 nan 0.000 0.435 67 E N 1.168 121.378 120.200 0.018 0.000 2.107 67 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 67 E C 1.761 178.366 176.600 0.008 0.000 0.982 67 E CA 1.233 57.644 56.400 0.018 0.000 0.809 67 E CB 0.050 29.762 29.700 0.020 0.000 0.756 67 E HN 0.685 nan 8.360 nan 0.000 0.459 68 E N 0.656 120.857 120.200 0.000 0.000 2.058 68 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 68 E C 1.823 178.407 176.600 -0.028 0.000 0.997 68 E CA 1.317 57.706 56.400 -0.018 0.000 0.801 68 E CB -0.088 29.601 29.700 -0.018 0.000 0.746 68 E HN 0.308 nan 8.360 nan 0.000 0.450 69 D N 0.220 120.617 120.400 -0.005 0.000 2.149 69 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 69 D C 1.821 178.158 176.300 0.062 0.000 0.990 69 D CA 1.090 55.095 54.000 0.009 0.000 0.839 69 D CB -0.044 40.779 40.800 0.038 0.000 0.948 69 D HN 0.148 nan 8.370 nan 0.000 0.460 70 M N -0.129 119.521 119.600 0.083 0.000 2.334 70 M HA 0.045 4.525 4.480 -0.001 0.000 0.266 70 M C 2.287 178.653 176.300 0.109 0.000 1.082 70 M CA 0.398 55.796 55.300 0.163 0.000 1.141 70 M CB -0.734 31.924 32.600 0.096 0.000 1.380 70 M HN 0.026 nan 8.290 nan 0.000 0.440 71 L N 0.209 121.426 121.223 -0.010 0.000 2.265 71 L HA -0.217 4.122 4.340 -0.001 0.000 0.215 71 L C 1.464 178.234 176.870 -0.166 0.000 1.117 71 L CA 0.701 55.480 54.840 -0.103 0.000 0.782 71 L CB -0.521 41.469 42.059 -0.115 0.000 0.914 71 L HN 0.244 nan 8.230 nan 0.000 0.441 72 D N -0.343 119.924 120.400 -0.221 0.000 2.309 72 D HA -0.154 4.485 4.640 -0.001 0.000 0.212 72 D C 1.417 177.358 176.300 -0.597 0.000 0.968 72 D CA 1.265 55.012 54.000 -0.422 0.000 0.882 72 D CB 0.039 40.505 40.800 -0.556 0.000 0.918 72 D HN 0.301 nan 8.370 nan 0.000 0.503 73 F N 0.073 119.939 119.950 -0.141 0.000 2.664 73 F HA 0.287 4.813 4.527 -0.001 0.000 0.303 73 F C 1.726 177.388 175.800 -0.231 0.000 1.092 73 F CA -0.423 57.473 58.000 -0.174 0.000 1.305 73 F CB 0.160 39.095 39.000 -0.107 0.000 1.054 73 F HN -0.243 nan 8.300 nan 0.000 0.565 74 G N -1.041 107.688 108.800 -0.119 0.000 2.562 74 G HA2 0.269 4.228 3.960 -0.001 0.000 0.275 74 G HA3 0.269 4.228 3.960 -0.001 0.000 0.275 74 G C -1.548 173.263 174.900 -0.149 0.000 1.196 74 G CA -0.203 44.833 45.100 -0.107 0.000 0.908 74 G HN 0.106 nan 8.290 nan 0.000 0.524 75 Y N -0.044 120.320 120.300 0.107 0.000 2.342 75 Y HA 0.299 4.848 4.550 -0.001 0.000 0.338 75 Y C 0.388 176.411 175.900 0.206 0.000 0.965 75 Y CA -0.163 58.008 58.100 0.118 0.000 1.159 75 Y CB 1.667 40.182 38.460 0.091 0.000 1.157 75 Y HN 0.655 nan 8.280 nan 0.000 0.486 76 D N 2.155 122.727 120.400 0.288 0.000 2.848 76 D HA -0.158 4.482 4.640 -0.001 0.000 0.245 76 D C -1.397 175.155 176.300 0.421 0.000 1.122 76 D CA 0.277 54.454 54.000 0.296 0.000 0.769 76 D CB -0.666 40.326 40.800 0.320 0.000 1.025 76 D HN 0.223 nan 8.370 nan 0.000 0.423 77 V N 3.082 123.143 119.914 0.244 0.000 2.461 77 V HA 0.432 4.551 4.120 -0.001 0.000 0.275 77 V C 1.301 177.515 176.094 0.200 0.000 1.047 77 V CA 0.071 62.499 62.300 0.215 0.000 0.955 77 V CB 1.316 33.122 31.823 -0.029 0.000 0.988 77 V HN 0.215 nan 8.190 nan 0.000 0.471 78 R N 4.435 125.104 120.500 0.283 0.000 2.923 78 R HA 0.432 4.772 4.340 -0.001 0.000 0.252 78 R C -1.911 174.467 176.300 0.129 0.000 1.130 78 R CA -1.843 54.340 56.100 0.140 0.000 1.043 78 R CB 0.556 30.872 30.300 0.027 0.000 1.205 78 R HN 0.282 nan 8.270 nan 0.000 0.495 79 P HA -0.197 nan 4.420 nan 0.000 0.217 79 P C 0.055 177.411 177.300 0.093 0.000 1.148 79 P CA 1.501 64.640 63.100 0.064 0.000 0.828 79 P CB -0.020 31.703 31.700 0.038 0.000 0.783 80 N N -2.402 116.371 118.700 0.121 0.000 2.314 80 N HA 0.078 4.817 4.740 -0.001 0.000 0.200 80 N C -0.149 175.508 175.510 0.245 0.000 1.135 80 N CA -0.247 52.895 53.050 0.155 0.000 0.835 80 N CB -0.025 38.542 38.487 0.134 0.000 0.989 80 N HN -0.134 nan 8.380 nan 0.000 0.478 81 S N 0.887 116.767 115.700 0.300 0.000 2.565 81 S HA 0.317 4.786 4.470 -0.001 0.000 0.276 81 S C -0.044 174.689 174.600 0.221 0.000 1.326 81 S CA -0.425 58.008 58.200 0.387 0.000 1.045 81 S CB 0.701 64.173 63.200 0.453 0.000 0.918 81 S HN 0.289 nan 8.310 nan 0.000 0.505 82 R N 1.256 121.893 120.500 0.230 0.000 2.680 82 R HA 0.368 4.708 4.340 -0.001 0.000 0.269 82 R C -1.410 174.979 176.300 0.148 0.000 1.026 82 R CA -0.682 55.502 56.100 0.139 0.000 0.889 82 R CB 0.935 31.299 30.300 0.106 0.000 1.241 82 R HN 0.538 nan 8.270 nan 0.000 0.463 83 L N 2.167 123.444 121.223 0.090 0.000 2.278 83 L HA 0.133 4.472 4.340 -0.001 0.000 0.287 83 L C 1.674 178.588 176.870 0.074 0.000 1.072 83 L CA -0.092 54.798 54.840 0.082 0.000 0.819 83 L CB 1.341 43.431 42.059 0.052 0.000 1.176 83 L HN 0.842 nan 8.230 nan 0.000 0.435 84 S N 0.503 116.251 115.700 0.080 0.000 2.440 84 S HA -0.201 4.268 4.470 -0.001 0.000 0.238 84 S C 1.749 176.385 174.600 0.060 0.000 1.010 84 S CA 0.976 59.220 58.200 0.074 0.000 0.972 84 S CB -0.685 62.578 63.200 0.105 0.000 0.774 84 S HN 0.900 nan 8.310 nan 0.000 0.501 85 C N -0.082 119.248 119.300 0.051 0.000 2.522 85 C HA 0.278 4.738 4.460 -0.001 0.000 0.271 85 C C 2.067 177.077 174.990 0.035 0.000 1.425 85 C CA -0.246 58.796 59.018 0.039 0.000 1.751 85 C CB -1.062 26.696 27.740 0.031 0.000 1.775 85 C HN 0.414 nan 8.230 nan 0.000 0.557 86 Q N 0.718 120.541 119.800 0.038 0.000 2.319 86 Q HA 0.425 4.764 4.340 -0.001 0.000 0.202 86 Q C 0.308 176.329 176.000 0.034 0.000 0.896 86 Q CA 0.312 56.136 55.803 0.034 0.000 0.942 86 Q CB 0.372 29.131 28.738 0.035 0.000 1.083 86 Q HN 0.745 nan 8.270 nan 0.000 0.510 87 I N 1.732 122.323 120.570 0.035 0.000 2.306 87 I HA 0.190 4.360 4.170 -0.001 0.000 0.288 87 I C 0.143 176.274 176.117 0.023 0.000 1.036 87 I CA -0.516 60.801 61.300 0.029 0.000 1.221 87 I CB 0.902 38.916 38.000 0.023 0.000 1.385 87 I HN -0.246 nan 8.210 nan 0.000 0.472 88 K N 5.960 126.374 120.400 0.023 0.000 2.258 88 K HA 0.388 4.707 4.320 -0.001 0.000 0.284 88 K C -0.699 175.910 176.600 0.016 0.000 1.051 88 K CA -0.486 55.814 56.287 0.021 0.000 0.923 88 K CB 1.114 33.629 32.500 0.024 0.000 1.046 88 K HN 0.351 nan 8.250 nan 0.000 0.474 89 V N 4.413 124.334 119.914 0.011 0.000 2.555 89 V HA 0.133 4.253 4.120 -0.001 0.000 0.286 89 V C 0.180 176.285 176.094 0.019 0.000 1.044 89 V CA 0.019 62.320 62.300 0.002 0.000 1.026 89 V CB 0.739 32.559 31.823 -0.005 0.000 0.981 89 V HN 1.005 nan 8.190 nan 0.000 0.480 90 S N 2.835 118.548 115.700 0.023 0.000 2.704 90 S HA 0.374 4.843 4.470 -0.001 0.000 0.296 90 S C 0.610 175.234 174.600 0.039 0.000 1.138 90 S CA -0.442 57.781 58.200 0.038 0.000 0.875 90 S CB 1.459 64.684 63.200 0.043 0.000 1.151 90 S HN 0.528 nan 8.310 nan 0.000 0.500 91 N N 1.319 120.044 118.700 0.040 0.000 2.223 91 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 91 N C 1.556 177.104 175.510 0.062 0.000 1.016 91 N CA 1.934 55.005 53.050 0.035 0.000 0.863 91 N CB -0.383 38.112 38.487 0.013 0.000 0.983 91 N HN 0.839 nan 8.380 nan 0.000 0.429 92 E N -0.274 119.974 120.200 0.080 0.000 2.478 92 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 92 E C 0.856 177.605 176.600 0.249 0.000 1.046 92 E CA 0.524 57.004 56.400 0.133 0.000 0.870 92 E CB -0.133 29.630 29.700 0.106 0.000 0.818 92 E HN 0.449 nan 8.360 nan 0.000 0.527 93 L N 1.332 122.644 121.223 0.149 0.000 2.769 93 L HA 0.203 4.542 4.340 -0.001 0.000 0.240 93 L C 0.354 177.138 176.870 -0.144 0.000 1.163 93 L CA -0.506 54.365 54.840 0.052 0.000 0.962 93 L CB 0.130 42.166 42.059 -0.039 0.000 1.258 93 L HN 0.036 nan 8.230 nan 0.000 0.513 94 D N 1.236 121.641 120.400 0.009 0.000 2.363 94 D HA 0.280 4.920 4.640 -0.001 0.000 0.263 94 D C 1.167 177.451 176.300 -0.027 0.000 1.258 94 D CA 1.258 55.243 54.000 -0.024 0.000 0.907 94 D CB 0.825 41.650 40.800 0.041 0.000 1.107 94 D HN 0.341 nan 8.370 nan 0.000 0.495 95 G N 3.131 111.813 108.800 -0.197 0.000 2.184 95 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.206 95 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.206 95 G C 0.284 174.798 174.900 -0.644 0.000 0.995 95 G CA -0.084 44.909 45.100 -0.179 0.000 0.651 95 G HN 0.648 nan 8.290 nan 0.000 0.511 96 L N 1.549 122.075 121.223 -1.162 0.000 2.573 96 L HA 0.476 4.815 4.340 -0.001 0.000 0.290 96 L C 0.369 176.665 176.870 -0.957 0.000 1.247 96 L CA 0.601 54.468 54.840 -1.622 0.000 0.876 96 L CB 0.252 41.715 42.059 -0.993 0.000 1.123 96 L HN 0.225 nan 8.230 nan 0.000 0.505 97 I N 5.918 125.956 120.570 -0.886 0.000 2.436 97 I HA 0.471 4.640 4.170 -0.001 0.000 0.289 97 I C -0.736 175.228 176.117 -0.256 0.000 1.010 97 I CA -0.813 60.257 61.300 -0.384 0.000 1.098 97 I CB 1.769 39.709 38.000 -0.099 0.000 1.266 97 I HN 0.555 nan 8.210 nan 0.000 0.434 98 V N 1.582 121.350 119.914 -0.243 0.000 2.925 98 V HA 0.697 4.816 4.120 -0.001 0.000 0.311 98 V C -0.434 175.656 176.094 -0.007 0.000 1.104 98 V CA -0.334 61.898 62.300 -0.113 0.000 0.954 98 V CB 1.878 33.601 31.823 -0.168 0.000 1.022 98 V HN 0.653 nan 8.190 nan 0.000 0.427 99 T N 2.732 117.337 114.554 0.084 0.000 2.823 99 T HA 0.638 4.988 4.350 -0.001 0.000 0.279 99 T C 0.179 174.908 174.700 0.049 0.000 0.998 99 T CA -0.133 62.049 62.100 0.136 0.000 0.994 99 T CB 1.407 70.418 68.868 0.240 0.000 0.960 99 T HN 1.189 nan 8.240 nan 0.000 0.448 100 T N 2.153 116.737 114.554 0.049 0.000 2.889 100 T HA 0.507 4.856 4.350 -0.001 0.000 0.291 100 T C -2.387 172.260 174.700 -0.089 0.000 0.995 100 T CA -1.753 60.299 62.100 -0.080 0.000 1.092 100 T CB 0.794 69.653 68.868 -0.014 0.000 0.954 100 T HN 0.274 nan 8.240 nan 0.000 0.506 101 P HA 0.161 nan 4.420 nan 0.000 0.275 101 P C 0.560 177.771 177.300 -0.149 0.000 1.266 101 P CA -0.409 62.590 63.100 -0.169 0.000 0.793 101 P CB 0.963 32.454 31.700 -0.348 0.000 1.074 102 E N -0.056 119.934 120.200 -0.350 0.000 2.208 102 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 102 E C 0.615 177.044 176.600 -0.284 0.000 0.988 102 E CA 0.527 56.553 56.400 -0.624 0.000 0.828 102 E CB 0.271 29.400 29.700 -0.951 0.000 0.763 102 E HN 0.267 nan 8.360 nan 0.000 0.478 103 R N -0.597 119.790 120.500 -0.189 0.000 2.626 103 R HA 0.120 4.459 4.340 -0.001 0.000 0.274 103 R C -0.000 176.277 176.300 -0.038 0.000 1.031 103 R CA -0.496 55.494 56.100 -0.184 0.000 0.898 103 R CB 1.213 31.273 30.300 -0.399 0.000 1.222 103 R HN -0.075 nan 8.270 nan 0.000 0.455 104 Q N 2.359 122.152 119.800 -0.011 0.000 2.423 104 Q HA 0.168 4.507 4.340 -0.001 0.000 0.231 104 Q C 0.112 176.226 176.000 0.191 0.000 0.894 104 Q CA 0.802 56.671 55.803 0.109 0.000 0.938 104 Q CB 0.926 29.691 28.738 0.045 0.000 1.079 104 Q HN 0.693 nan 8.270 nan 0.000 0.552 105 R N 0.000 120.553 120.500 0.089 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 105 R CA 0.000 56.196 56.100 0.161 0.000 0.921 105 R CB 0.000 30.361 30.300 0.101 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535