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 3p0c_1_B DATA FIRST_RESID 16 DATA SEQUENCE SMEARVVGSE LVDTYTVYII QVTDGSHEWT VKHRYSDFHD LHEKLVAERK DATA SEQUENCE IDKNLLPPKK IIGKNSRSLV EKREKDLEVY LQKLLAAFPG VTPRVLAHFL DATA SEQUENCE HFHFYEIN 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.630 174.600 0.050 0.000 1.055 16 S CA 0.000 58.231 58.200 0.052 0.000 1.107 16 S CB 0.000 63.221 63.200 0.035 0.000 0.593 17 M N 1.759 121.390 119.600 0.052 0.000 2.264 17 M HA 0.762 5.244 4.480 0.002 0.000 0.352 17 M C 0.274 176.568 176.300 -0.010 0.000 1.173 17 M CA -0.122 55.196 55.300 0.030 0.000 1.075 17 M CB 0.507 33.145 32.600 0.064 0.000 1.621 17 M HN 1.124 nan 8.290 nan 0.000 0.457 18 E N 1.177 121.340 120.200 -0.062 0.000 2.288 18 E HA 0.885 5.236 4.350 0.002 0.000 0.268 18 E C -1.518 175.014 176.600 -0.113 0.000 0.885 18 E CA -0.826 55.533 56.400 -0.069 0.000 0.767 18 E CB 2.234 31.894 29.700 -0.066 0.000 1.220 18 E HN 0.929 nan 8.360 nan 0.000 0.427 19 A N 1.642 124.419 122.820 -0.071 0.000 2.549 19 A HA 0.928 5.250 4.320 0.002 0.000 0.297 19 A C -0.529 177.039 177.584 -0.026 0.000 1.061 19 A CA -0.548 51.446 52.037 -0.071 0.000 0.690 19 A CB 1.304 20.288 19.000 -0.025 0.000 1.287 19 A HN 1.045 nan 8.150 nan 0.000 0.402 20 R N 0.237 120.724 120.500 -0.021 0.000 2.740 20 R HA 0.724 5.065 4.340 0.002 0.000 0.273 20 R C -1.731 174.595 176.300 0.043 0.000 0.998 20 R CA -0.866 55.242 56.100 0.013 0.000 0.900 20 R CB 1.631 31.930 30.300 -0.002 0.000 1.223 20 R HN 0.304 nan 8.270 nan 0.000 0.466 21 V N 2.975 122.929 119.914 0.066 0.000 2.353 21 V HA 0.070 4.191 4.120 0.002 0.000 0.264 21 V C 1.250 177.397 176.094 0.089 0.000 1.049 21 V CA -0.319 62.044 62.300 0.105 0.000 0.896 21 V CB 1.114 32.995 31.823 0.096 0.000 1.025 21 V HN 0.766 nan 8.190 nan 0.000 0.475 22 V N 2.216 122.183 119.914 0.087 0.000 3.506 22 V HA 0.716 4.837 4.120 0.002 0.000 0.263 22 V C 0.809 176.948 176.094 0.075 0.000 1.203 22 V CA 1.093 63.432 62.300 0.064 0.000 1.133 22 V CB -0.228 31.620 31.823 0.042 0.000 0.802 22 V HN 0.922 nan 8.190 nan 0.000 0.459 23 G N -0.189 108.675 108.800 0.108 0.000 2.348 23 G HA2 0.573 4.534 3.960 0.002 0.000 0.296 23 G HA3 0.573 4.534 3.960 0.002 0.000 0.296 23 G C -0.937 174.030 174.900 0.112 0.000 1.258 23 G CA 0.164 45.321 45.100 0.096 0.000 0.868 23 G HN 1.338 nan 8.290 nan 0.000 0.488 24 S N -1.220 114.501 115.700 0.035 0.000 2.595 24 S HA 0.732 5.203 4.470 0.002 0.000 0.270 24 S C -1.451 173.103 174.600 -0.077 0.000 1.145 24 S CA 0.041 58.192 58.200 -0.081 0.000 0.825 24 S CB 1.992 65.040 63.200 -0.254 0.000 1.107 24 S HN 1.677 nan 8.310 nan 0.000 0.461 25 E N 0.324 120.455 120.200 -0.114 0.000 2.366 25 E HA 0.672 5.023 4.350 0.002 0.000 0.278 25 E C -1.965 174.592 176.600 -0.072 0.000 0.923 25 E CA -1.172 55.192 56.400 -0.060 0.000 0.761 25 E CB 1.806 31.497 29.700 -0.017 0.000 1.231 25 E HN 0.569 nan 8.360 nan 0.000 0.443 26 L N 3.839 125.035 121.223 -0.045 0.000 2.401 26 L HA 0.342 4.683 4.340 0.002 0.000 0.263 26 L C -0.934 175.926 176.870 -0.017 0.000 1.004 26 L CA -0.241 54.578 54.840 -0.035 0.000 0.881 26 L CB 1.311 43.347 42.059 -0.038 0.000 1.219 26 L HN 0.700 nan 8.230 nan 0.000 0.441 27 V N 3.135 123.049 119.914 -0.001 0.000 2.743 27 V HA 0.229 4.350 4.120 0.002 0.000 0.237 27 V C 1.557 177.652 176.094 0.001 0.000 1.113 27 V CA 1.611 63.913 62.300 0.003 0.000 1.141 27 V CB -0.240 31.591 31.823 0.013 0.000 0.873 27 V HN 0.782 nan 8.190 nan 0.000 0.486 28 D N 0.436 120.847 120.400 0.018 0.000 2.357 28 D HA 0.062 4.703 4.640 0.002 0.000 0.284 28 D C 1.809 178.085 176.300 -0.040 0.000 1.184 28 D CA 1.169 55.174 54.000 0.010 0.000 0.973 28 D CB -0.872 39.962 40.800 0.057 0.000 0.945 28 D HN 0.459 nan 8.370 nan 0.000 0.279 29 T N -4.002 110.506 114.554 -0.076 0.000 3.023 29 T HA 0.244 4.595 4.350 0.002 0.000 0.249 29 T C -0.018 174.435 174.700 -0.411 0.000 1.050 29 T CA 0.192 62.133 62.100 -0.265 0.000 1.088 29 T CB -0.151 68.492 68.868 -0.374 0.000 0.946 29 T HN 0.413 nan 8.240 nan 0.000 0.480 30 Y N 1.517 121.823 120.300 0.009 0.000 2.509 30 Y HA 0.573 5.123 4.550 0.001 0.000 0.341 30 Y C 0.551 176.436 175.900 -0.025 0.000 1.038 30 Y CA -1.293 56.812 58.100 0.007 0.000 1.089 30 Y CB 1.331 39.802 38.460 0.018 0.000 1.241 30 Y HN -0.128 nan 8.280 nan 0.000 0.468 31 T N 2.262 116.905 114.554 0.149 0.000 2.901 31 T HA 0.327 4.678 4.350 0.002 0.000 0.301 31 T C -0.468 174.150 174.700 -0.137 0.000 1.012 31 T CA -0.313 61.744 62.100 -0.073 0.000 1.135 31 T CB 0.257 69.010 68.868 -0.192 0.000 0.936 31 T HN 0.292 nan 8.240 nan 0.000 0.539 32 V N 4.312 124.105 119.914 -0.202 0.000 2.384 32 V HA 0.336 4.458 4.120 0.002 0.000 0.287 32 V C -0.811 175.167 176.094 -0.194 0.000 1.020 32 V CA -0.889 61.364 62.300 -0.079 0.000 0.850 32 V CB 0.534 32.413 31.823 0.092 0.000 0.987 32 V HN 0.764 nan 8.190 nan 0.000 0.436 33 Y N 4.614 125.024 120.300 0.183 0.000 2.310 33 Y HA 0.569 5.120 4.550 0.002 0.000 0.326 33 Y C 0.365 176.372 175.900 0.180 0.000 1.151 33 Y CA -0.569 57.641 58.100 0.183 0.000 1.195 33 Y CB 1.189 39.776 38.460 0.212 0.000 1.210 33 Y HN 0.439 nan 8.280 nan 0.000 0.483 34 I N 4.954 125.682 120.570 0.262 0.000 2.330 34 I HA 0.329 4.500 4.170 0.002 0.000 0.289 34 I C -0.796 175.424 176.117 0.171 0.000 1.001 34 I CA -0.225 61.182 61.300 0.177 0.000 1.193 34 I CB 0.645 38.714 38.000 0.115 0.000 1.345 34 I HN 0.400 nan 8.210 nan 0.000 0.461 35 I N 6.206 126.863 120.570 0.145 0.000 2.382 35 I HA 0.298 4.469 4.170 0.002 0.000 0.286 35 I C -0.153 175.961 176.117 -0.004 0.000 1.002 35 I CA -0.552 60.812 61.300 0.107 0.000 1.135 35 I CB 1.605 39.700 38.000 0.159 0.000 1.288 35 I HN 0.578 nan 8.210 nan 0.000 0.448 36 Q N 5.651 125.426 119.800 -0.041 0.000 2.267 36 Q HA 0.581 4.922 4.340 0.002 0.000 0.255 36 Q C -1.471 174.370 176.000 -0.265 0.000 0.923 36 Q CA -0.437 55.282 55.803 -0.141 0.000 0.925 36 Q CB 1.559 30.243 28.738 -0.091 0.000 1.195 36 Q HN 0.551 nan 8.270 nan 0.000 0.417 37 V N 2.806 122.392 119.914 -0.546 0.000 2.735 37 V HA 0.590 4.711 4.120 0.002 0.000 0.310 37 V C -0.449 175.034 176.094 -1.020 0.000 1.061 37 V CA -0.752 61.079 62.300 -0.783 0.000 0.913 37 V CB 2.102 33.290 31.823 -1.058 0.000 1.005 37 V HN 0.857 nan 8.190 nan 0.000 0.428 38 T N 0.781 114.929 114.554 -0.676 0.000 2.916 38 T HA 0.397 4.748 4.350 0.002 0.000 0.298 38 T C -0.148 174.408 174.700 -0.239 0.000 1.031 38 T CA -0.370 61.428 62.100 -0.503 0.000 0.993 38 T CB 1.552 70.285 68.868 -0.224 0.000 1.045 38 T HN 0.922 nan 8.240 nan 0.000 0.454 39 D N 2.185 122.593 120.400 0.013 0.000 2.349 39 D HA 0.274 4.915 4.640 0.002 0.000 0.214 39 D C 1.508 177.871 176.300 0.104 0.000 1.063 39 D CA 0.709 54.811 54.000 0.171 0.000 0.847 39 D CB -0.115 40.931 40.800 0.409 0.000 0.933 39 D HN 1.030 nan 8.370 nan 0.000 0.513 40 G N -0.486 108.344 108.800 0.050 0.000 2.234 40 G HA2 -0.315 3.646 3.960 0.002 0.000 0.235 40 G HA3 -0.315 3.646 3.960 0.002 0.000 0.235 40 G C 1.299 176.192 174.900 -0.010 0.000 0.997 40 G CA 0.380 45.489 45.100 0.015 0.000 0.623 40 G HN 0.363 nan 8.290 nan 0.000 0.514 41 S N -0.509 115.188 115.700 -0.004 0.000 2.545 41 S HA 0.341 4.813 4.470 0.002 0.000 0.232 41 S C 0.742 175.095 174.600 -0.411 0.000 1.070 41 S CA 0.583 58.660 58.200 -0.205 0.000 0.923 41 S CB 0.231 63.304 63.200 -0.212 0.000 0.806 41 S HN 0.725 nan 8.310 nan 0.000 0.506 42 H N 0.614 119.813 119.070 0.214 0.000 2.931 42 H HA 0.550 5.107 4.556 0.001 0.000 0.331 42 H C -0.794 174.691 175.328 0.262 0.000 1.273 42 H CA -0.752 55.449 56.048 0.256 0.000 1.171 42 H CB 1.410 31.357 29.762 0.308 0.000 1.898 42 H HN 0.284 nan 8.280 nan 0.000 0.562 43 E N 0.367 120.796 120.200 0.382 0.000 2.314 43 E HA 0.438 4.789 4.350 0.002 0.000 0.272 43 E C -1.508 175.252 176.600 0.268 0.000 0.884 43 E CA -0.829 55.629 56.400 0.097 0.000 0.753 43 E CB 2.622 32.289 29.700 -0.054 0.000 1.213 43 E HN 0.598 nan 8.360 nan 0.000 0.432 44 W N 0.721 122.003 121.300 -0.030 0.000 2.961 44 W HA 0.679 5.344 4.660 0.007 0.000 0.368 44 W C -1.648 174.842 176.519 -0.049 0.000 1.213 44 W CA -0.927 56.388 57.345 -0.050 0.000 1.173 44 W CB 0.771 30.169 29.460 -0.103 0.000 1.487 44 W HN 0.307 nan 8.180 nan 0.000 0.585 45 T N 2.183 116.855 114.554 0.196 0.000 2.841 45 T HA 0.589 4.940 4.350 0.002 0.000 0.283 45 T C -0.615 174.188 174.700 0.170 0.000 1.000 45 T CA -0.646 61.516 62.100 0.104 0.000 0.977 45 T CB 1.293 70.241 68.868 0.132 0.000 0.979 45 T HN 0.911 nan 8.240 nan 0.000 0.446 46 V N 0.500 120.459 119.914 0.075 0.000 2.864 46 V HA 0.760 4.881 4.120 0.002 0.000 0.314 46 V C -0.919 175.201 176.094 0.044 0.000 1.073 46 V CA -1.172 61.126 62.300 -0.003 0.000 0.956 46 V CB 1.880 33.629 31.823 -0.123 0.000 1.023 46 V HN 0.737 nan 8.190 nan 0.000 0.435 47 K N 2.782 123.217 120.400 0.058 0.000 2.244 47 K HA 0.687 5.008 4.320 0.002 0.000 0.260 47 K C -1.272 175.198 176.600 -0.217 0.000 0.951 47 K CA -0.657 55.658 56.287 0.048 0.000 0.826 47 K CB 1.216 33.824 32.500 0.179 0.000 1.108 47 K HN 0.891 nan 8.250 nan 0.000 0.433 48 H N 1.552 120.810 119.070 0.313 0.000 2.996 48 H HA 0.304 4.861 4.556 0.001 0.000 0.368 48 H C -0.480 175.036 175.328 0.313 0.000 1.185 48 H CA -0.836 55.366 56.048 0.257 0.000 1.160 48 H CB 1.696 31.435 29.762 -0.037 0.000 1.820 48 H HN 0.407 nan 8.280 nan 0.000 0.547 49 R N 0.383 120.989 120.500 0.177 0.000 2.577 49 R HA 0.091 4.433 4.340 0.002 0.000 0.269 49 R C 0.838 177.424 176.300 0.476 0.000 1.084 49 R CA -0.377 55.868 56.100 0.242 0.000 1.163 49 R CB 1.008 31.239 30.300 -0.115 0.000 1.100 49 R HN 0.579 nan 8.270 nan 0.000 0.547 50 Y N 1.079 121.597 120.300 0.364 0.000 2.151 50 Y HA -0.328 4.221 4.550 -0.001 0.000 0.284 50 Y C 2.571 178.558 175.900 0.146 0.000 1.166 50 Y CA 2.438 60.627 58.100 0.148 0.000 1.163 50 Y CB 0.014 38.517 38.460 0.070 0.000 0.974 50 Y HN 0.749 nan 8.280 nan 0.000 0.511 51 S N -0.755 115.120 115.700 0.291 0.000 2.419 51 S HA -0.198 4.273 4.470 0.002 0.000 0.233 51 S C 1.550 176.274 174.600 0.207 0.000 1.016 51 S CA 1.494 59.827 58.200 0.222 0.000 0.974 51 S CB -0.410 62.792 63.200 0.003 0.000 0.786 51 S HN 0.480 nan 8.310 nan 0.000 0.492 52 D N 0.753 121.286 120.400 0.222 0.000 2.224 52 D HA 0.041 4.682 4.640 0.002 0.000 0.205 52 D C 1.396 177.761 176.300 0.108 0.000 0.965 52 D CA 0.788 54.925 54.000 0.228 0.000 0.852 52 D CB -0.386 40.624 40.800 0.350 0.000 0.947 52 D HN 0.503 nan 8.370 nan 0.000 0.494 53 F N 0.564 120.480 119.950 -0.056 0.000 2.234 53 F HA -0.079 4.451 4.527 0.005 0.000 0.299 53 F C 2.323 177.928 175.800 -0.324 0.000 1.087 53 F CA 0.979 58.783 58.000 -0.326 0.000 1.340 53 F CB -0.247 38.434 39.000 -0.532 0.000 1.031 53 F HN 0.101 nan 8.300 nan 0.000 0.500 54 H N -0.850 118.264 119.070 0.074 0.000 2.395 54 H HA -0.120 4.438 4.556 0.002 0.000 0.299 54 H C 1.708 177.072 175.328 0.061 0.000 1.070 54 H CA 1.234 57.301 56.048 0.033 0.000 1.356 54 H CB -0.054 29.733 29.762 0.042 0.000 1.401 54 H HN 0.055 nan 8.280 nan 0.000 0.524 55 D N 0.544 121.041 120.400 0.162 0.000 2.117 55 D HA -0.139 4.502 4.640 0.002 0.000 0.197 55 D C 2.186 178.517 176.300 0.051 0.000 0.987 55 D CA 0.591 54.654 54.000 0.105 0.000 0.829 55 D CB -0.412 40.451 40.800 0.105 0.000 0.961 55 D HN 0.193 nan 8.370 nan 0.000 0.460 56 L N 0.496 121.696 121.223 -0.038 0.000 2.012 56 L HA -0.207 4.134 4.340 0.002 0.000 0.210 56 L C 2.257 179.112 176.870 -0.025 0.000 1.073 56 L CA 1.974 56.730 54.840 -0.141 0.000 0.748 56 L CB -0.897 40.844 42.059 -0.531 0.000 0.891 56 L HN 0.080 nan 8.230 nan 0.000 0.431 57 H N -0.378 118.681 119.070 -0.018 0.000 2.319 57 H HA -0.160 4.397 4.556 0.002 0.000 0.299 57 H C 2.118 177.483 175.328 0.063 0.000 1.092 57 H CA 2.341 58.440 56.048 0.085 0.000 1.302 57 H CB 0.026 29.840 29.762 0.087 0.000 1.373 57 H HN 0.546 nan 8.280 nan 0.000 0.497 58 E N 0.153 120.415 120.200 0.103 0.000 2.110 58 E HA -0.159 4.192 4.350 0.002 0.000 0.193 58 E C 2.155 178.746 176.600 -0.015 0.000 0.988 58 E CA 1.037 57.463 56.400 0.043 0.000 0.804 58 E CB 0.039 29.792 29.700 0.088 0.000 0.745 58 E HN 0.521 nan 8.360 nan 0.000 0.458 59 K N 0.564 120.957 120.400 -0.011 0.000 2.097 59 K HA -0.098 4.224 4.320 0.002 0.000 0.206 59 K C 2.195 178.763 176.600 -0.054 0.000 1.049 59 K CA 0.827 57.100 56.287 -0.024 0.000 0.933 59 K CB -0.060 32.431 32.500 -0.015 0.000 0.717 59 K HN 0.090 nan 8.250 nan 0.000 0.442 60 L N 0.436 121.609 121.223 -0.084 0.000 2.093 60 L HA -0.164 4.177 4.340 0.002 0.000 0.208 60 L C 2.274 179.091 176.870 -0.088 0.000 1.085 60 L CA 0.742 55.529 54.840 -0.089 0.000 0.755 60 L CB -0.345 41.665 42.059 -0.081 0.000 0.904 60 L HN -0.013 nan 8.230 nan 0.000 0.435 61 V N 0.006 119.830 119.914 -0.150 0.000 2.358 61 V HA -0.262 3.860 4.120 0.002 0.000 0.246 61 V C 2.706 178.772 176.094 -0.047 0.000 1.047 61 V CA 1.787 64.019 62.300 -0.113 0.000 1.035 61 V CB -0.767 30.974 31.823 -0.137 0.000 0.658 61 V HN 0.473 nan 8.190 nan 0.000 0.452 62 A N -0.470 122.327 122.820 -0.038 0.000 1.930 62 A HA -0.191 4.130 4.320 0.002 0.000 0.217 62 A C 2.057 179.632 177.584 -0.016 0.000 1.175 62 A CA 1.498 53.525 52.037 -0.017 0.000 0.627 62 A CB -0.403 18.592 19.000 -0.009 0.000 0.815 62 A HN 0.616 nan 8.150 nan 0.000 0.443 63 E N -0.695 119.491 120.200 -0.023 0.000 2.511 63 E HA 0.000 4.352 4.350 0.002 0.000 0.196 63 E C -0.230 176.366 176.600 -0.007 0.000 1.066 63 E CA -0.119 56.269 56.400 -0.020 0.000 0.871 63 E CB -0.062 29.616 29.700 -0.036 0.000 0.863 63 E HN 0.441 nan 8.360 nan 0.000 0.520 64 R N 0.040 120.538 120.500 -0.005 0.000 3.525 64 R HA -0.199 4.142 4.340 0.002 0.000 0.276 64 R C 0.497 176.817 176.300 0.034 0.000 1.116 64 R CA 0.432 56.537 56.100 0.008 0.000 0.745 64 R CB -1.274 29.030 30.300 0.007 0.000 1.185 64 R HN 0.098 nan 8.270 nan 0.000 0.454 65 K N 0.462 120.896 120.400 0.057 0.000 2.323 65 K HA 0.159 4.481 4.320 0.002 0.000 0.197 65 K C 1.385 178.115 176.600 0.217 0.000 1.043 65 K CA 0.956 57.341 56.287 0.164 0.000 0.997 65 K CB 0.317 32.909 32.500 0.153 0.000 0.807 65 K HN 0.525 nan 8.250 nan 0.000 0.497 66 I N -3.107 117.526 120.570 0.106 0.000 2.892 66 I HA 0.427 4.599 4.170 0.002 0.000 0.306 66 I C -0.451 175.671 176.117 0.008 0.000 1.078 66 I CA -0.982 60.346 61.300 0.045 0.000 1.032 66 I CB 1.779 39.809 38.000 0.050 0.000 1.229 66 I HN -0.141 nan 8.210 nan 0.000 0.435 67 D N 2.413 122.815 120.400 0.003 0.000 2.329 67 D HA 0.498 5.139 4.640 0.002 0.000 0.246 67 D C 0.986 177.311 176.300 0.041 0.000 1.111 67 D CA 0.071 54.079 54.000 0.013 0.000 0.941 67 D CB 1.144 41.945 40.800 0.002 0.000 1.169 67 D HN 0.994 nan 8.370 nan 0.000 0.441 68 K N -1.156 119.269 120.400 0.042 0.000 2.574 68 K HA 0.091 4.412 4.320 0.002 0.000 0.193 68 K C 1.781 178.426 176.600 0.074 0.000 1.035 68 K CA 1.511 57.839 56.287 0.068 0.000 0.982 68 K CB -1.648 30.882 32.500 0.049 0.000 0.795 68 K HN 0.859 nan 8.250 nan 0.000 0.491 69 N N 0.195 118.928 118.700 0.056 0.000 2.398 69 N HA 0.337 5.078 4.740 0.002 0.000 0.188 69 N C 0.375 175.925 175.510 0.067 0.000 1.122 69 N CA 0.667 53.745 53.050 0.047 0.000 0.866 69 N CB 0.088 38.588 38.487 0.021 0.000 0.970 69 N HN 0.323 nan 8.380 nan 0.000 0.462 70 L N 0.877 122.170 121.223 0.117 0.000 2.342 70 L HA 0.756 5.098 4.340 0.002 0.000 0.276 70 L C 0.065 177.105 176.870 0.283 0.000 0.997 70 L CA -1.503 53.443 54.840 0.178 0.000 0.838 70 L CB 0.652 42.816 42.059 0.175 0.000 1.224 70 L HN 0.276 nan 8.230 nan 0.000 0.416 71 L N 5.791 127.112 121.223 0.164 0.000 2.418 71 L HA 0.832 5.173 4.340 0.002 0.000 0.265 71 L C -1.988 174.786 176.870 -0.160 0.000 1.143 71 L CA -1.523 53.342 54.840 0.041 0.000 0.809 71 L CB -0.410 41.656 42.059 0.013 0.000 1.124 71 L HN 0.634 nan 8.230 nan 0.000 0.456 72 P HA 0.285 nan 4.420 nan 0.000 0.272 72 P C -2.705 174.313 177.300 -0.470 0.000 1.240 72 P CA -1.418 61.168 63.100 -0.855 0.000 0.791 72 P CB -0.315 31.047 31.700 -0.565 0.000 0.978 73 P HA 0.123 nan 4.420 nan 0.000 0.271 73 P C -0.251 177.070 177.300 0.034 0.000 1.220 73 P CA 0.264 63.157 63.100 -0.344 0.000 0.768 73 P CB -0.131 31.192 31.700 -0.627 0.000 0.848 74 K N 3.618 124.055 120.400 0.062 0.000 2.262 74 K HA 0.183 4.504 4.320 0.002 0.000 0.282 74 K C 0.256 176.878 176.600 0.037 0.000 1.066 74 K CA -0.771 55.561 56.287 0.075 0.000 0.901 74 K CB 0.098 32.605 32.500 0.011 0.000 1.089 74 K HN 0.484 nan 8.250 nan 0.000 0.476 75 K N 3.478 123.801 120.400 -0.129 0.000 2.416 75 K HA 0.191 4.512 4.320 0.002 0.000 0.283 75 K C 0.217 176.672 176.600 -0.242 0.000 1.037 75 K CA -0.347 55.623 56.287 -0.527 0.000 0.995 75 K CB 0.211 32.194 32.500 -0.860 0.000 0.938 75 K HN 0.756 nan 8.250 nan 0.000 0.475 76 I N 3.260 123.727 120.570 -0.171 0.000 2.404 76 I HA 0.420 4.591 4.170 0.002 0.000 0.293 76 I C -0.828 175.245 176.117 -0.075 0.000 0.992 76 I CA -0.863 60.384 61.300 -0.089 0.000 1.149 76 I CB 1.171 39.148 38.000 -0.038 0.000 1.315 76 I HN 0.493 nan 8.210 nan 0.000 0.446 77 I N 4.909 125.445 120.570 -0.055 0.000 2.562 77 I HA 0.753 4.924 4.170 0.002 0.000 0.301 77 I C 0.774 176.882 176.117 -0.014 0.000 1.003 77 I CA -0.188 61.093 61.300 -0.032 0.000 1.127 77 I CB 2.045 40.025 38.000 -0.034 0.000 1.304 77 I HN 0.847 nan 8.210 nan 0.000 0.446 78 G N 1.710 110.508 108.800 -0.003 0.000 3.075 78 G HA2 0.545 4.506 3.960 0.002 0.000 0.253 78 G HA3 0.545 4.506 3.960 0.002 0.000 0.253 78 G C 0.606 175.505 174.900 -0.001 0.000 1.353 78 G CA 0.126 45.226 45.100 -0.000 0.000 1.051 78 G HN 0.601 nan 8.290 nan 0.000 0.553 79 K N -0.653 119.746 120.400 -0.001 0.000 2.002 79 K HA 0.002 4.323 4.320 0.002 0.000 0.209 79 K C 1.100 177.698 176.600 -0.003 0.000 1.048 79 K CA 1.483 57.769 56.287 -0.003 0.000 0.930 79 K CB -0.822 31.677 32.500 -0.002 0.000 0.714 79 K HN 0.542 nan 8.250 nan 0.000 0.438 80 N N -0.897 117.802 118.700 -0.001 0.000 2.483 80 N HA 0.175 4.916 4.740 0.002 0.000 0.285 80 N C 1.082 176.592 175.510 0.001 0.000 1.210 80 N CA 0.288 53.337 53.050 -0.002 0.000 0.931 80 N CB 1.800 40.285 38.487 -0.002 0.000 1.220 80 N HN 0.321 nan 8.380 nan 0.000 0.542 81 S N 0.105 115.803 115.700 -0.003 0.000 2.423 81 S HA -0.030 4.441 4.470 0.002 0.000 0.231 81 S C 1.246 175.853 174.600 0.012 0.000 1.014 81 S CA 0.684 58.885 58.200 0.001 0.000 0.965 81 S CB 0.039 63.230 63.200 -0.014 0.000 0.785 81 S HN 0.375 nan 8.310 nan 0.000 0.495 82 R N 1.703 122.208 120.500 0.008 0.000 2.297 82 R HA 0.346 4.687 4.340 0.002 0.000 0.197 82 R C 0.245 176.560 176.300 0.025 0.000 0.943 82 R CA 0.003 56.112 56.100 0.015 0.000 1.038 82 R CB -0.763 29.542 30.300 0.007 0.000 0.957 82 R HN 0.348 nan 8.270 nan 0.000 0.484 83 S N 1.267 116.979 115.700 0.021 0.000 2.546 83 S HA 0.064 4.535 4.470 0.002 0.000 0.290 83 S C 1.219 175.839 174.600 0.033 0.000 1.290 83 S CA 0.030 58.243 58.200 0.022 0.000 1.069 83 S CB 0.341 63.549 63.200 0.013 0.000 0.846 83 S HN 0.334 nan 8.310 nan 0.000 0.495 84 L N 1.782 123.025 121.223 0.033 0.000 4.429 84 L HA -0.213 4.128 4.340 0.002 0.000 0.422 84 L C 1.385 178.294 176.870 0.066 0.000 1.149 84 L CA -0.086 54.778 54.840 0.040 0.000 0.972 84 L CB -2.057 40.019 42.059 0.028 0.000 2.059 84 L HN 0.555 nan 8.230 nan 0.000 0.870 85 V N 0.336 120.297 119.914 0.079 0.000 2.490 85 V HA -0.250 3.871 4.120 0.002 0.000 0.250 85 V C 2.230 178.407 176.094 0.139 0.000 1.061 85 V CA 2.722 65.100 62.300 0.131 0.000 1.064 85 V CB 0.077 31.964 31.823 0.106 0.000 0.670 85 V HN 0.594 nan 8.190 nan 0.000 0.461 86 E N 0.118 120.371 120.200 0.089 0.000 2.204 86 E HA -0.241 4.110 4.350 0.002 0.000 0.195 86 E C 2.078 178.717 176.600 0.064 0.000 0.990 86 E CA 1.364 57.809 56.400 0.075 0.000 0.821 86 E CB -0.266 29.464 29.700 0.050 0.000 0.750 86 E HN 0.514 nan 8.360 nan 0.000 0.477 87 K N 1.201 121.636 120.400 0.059 0.000 2.076 87 K HA 0.019 4.340 4.320 0.002 0.000 0.204 87 K C 1.852 178.478 176.600 0.044 0.000 1.051 87 K CA 1.124 57.436 56.287 0.041 0.000 0.949 87 K CB 0.070 32.590 32.500 0.033 0.000 0.726 87 K HN -0.051 nan 8.250 nan 0.000 0.443 88 R N 0.564 121.115 120.500 0.085 0.000 2.081 88 R HA -0.106 4.235 4.340 0.002 0.000 0.235 88 R C 2.260 178.531 176.300 -0.049 0.000 1.131 88 R CA 1.905 58.066 56.100 0.102 0.000 0.960 88 R CB -0.302 30.144 30.300 0.244 0.000 0.856 88 R HN 0.395 nan 8.270 nan 0.000 0.436 89 E N 0.511 120.739 120.200 0.047 0.000 2.085 89 E HA -0.236 4.115 4.350 0.002 0.000 0.194 89 E C 1.942 178.507 176.600 -0.058 0.000 0.994 89 E CA 1.236 57.642 56.400 0.010 0.000 0.801 89 E CB -0.002 29.785 29.700 0.144 0.000 0.743 89 E HN 0.033 nan 8.360 nan 0.000 0.453 90 K N 1.240 121.628 120.400 -0.020 0.000 2.057 90 K HA -0.150 4.171 4.320 0.002 0.000 0.206 90 K C 1.482 178.051 176.600 -0.052 0.000 1.050 90 K CA 1.589 57.863 56.287 -0.022 0.000 0.935 90 K CB -0.128 32.372 32.500 0.000 0.000 0.715 90 K HN -0.023 nan 8.250 nan 0.000 0.439 91 D N 0.320 120.681 120.400 -0.065 0.000 2.123 91 D HA -0.147 4.494 4.640 0.002 0.000 0.196 91 D C 1.884 178.084 176.300 -0.166 0.000 0.992 91 D CA 1.189 55.144 54.000 -0.074 0.000 0.833 91 D CB -0.074 40.707 40.800 -0.032 0.000 0.954 91 D HN 0.224 nan 8.370 nan 0.000 0.455 92 L N 0.530 121.539 121.223 -0.356 0.000 2.072 92 L HA -0.100 4.241 4.340 0.002 0.000 0.205 92 L C 2.482 179.234 176.870 -0.197 0.000 1.079 92 L CA 0.942 55.422 54.840 -0.601 0.000 0.752 92 L CB -0.344 40.982 42.059 -1.222 0.000 0.906 92 L HN 0.024 nan 8.230 nan 0.000 0.436 93 E N 0.368 120.505 120.200 -0.105 0.000 2.051 93 E HA -0.200 4.151 4.350 0.002 0.000 0.192 93 E C 2.242 178.851 176.600 0.015 0.000 0.991 93 E CA 1.537 57.940 56.400 0.005 0.000 0.799 93 E CB 0.086 29.789 29.700 0.004 0.000 0.748 93 E HN 0.210 nan 8.360 nan 0.000 0.449 94 V N 0.679 120.594 119.914 0.001 0.000 2.287 94 V HA -0.282 3.839 4.120 0.002 0.000 0.248 94 V C 2.215 178.329 176.094 0.032 0.000 1.053 94 V CA 2.209 64.516 62.300 0.012 0.000 1.027 94 V CB -0.798 31.032 31.823 0.011 0.000 0.646 94 V HN 0.458 nan 8.190 nan 0.000 0.447 95 Y N 0.309 120.570 120.300 -0.064 0.000 2.145 95 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 95 Y C 2.191 178.101 175.900 0.018 0.000 1.145 95 Y CA 1.966 60.041 58.100 -0.042 0.000 1.148 95 Y CB -0.287 38.111 38.460 -0.103 0.000 0.981 95 Y HN 0.217 nan 8.280 nan 0.000 0.507 96 L N 0.761 121.977 121.223 -0.013 0.000 2.093 96 L HA -0.181 4.160 4.340 0.002 0.000 0.208 96 L C 2.173 178.995 176.870 -0.080 0.000 1.085 96 L CA 1.794 56.614 54.840 -0.033 0.000 0.755 96 L CB -0.848 41.359 42.059 0.247 0.000 0.904 96 L HN 0.356 nan 8.230 nan 0.000 0.435 97 Q N -0.755 119.018 119.800 -0.046 0.000 2.119 97 Q HA -0.211 4.130 4.340 0.002 0.000 0.201 97 Q C 2.139 178.092 176.000 -0.078 0.000 0.972 97 Q CA 1.491 57.268 55.803 -0.044 0.000 0.847 97 Q CB -0.089 28.635 28.738 -0.023 0.000 0.903 97 Q HN 0.522 nan 8.270 nan 0.000 0.433 98 K N 0.708 121.037 120.400 -0.120 0.000 2.009 98 K HA -0.151 4.170 4.320 0.002 0.000 0.210 98 K C 2.113 178.613 176.600 -0.166 0.000 1.049 98 K CA 1.159 57.363 56.287 -0.138 0.000 0.929 98 K CB -0.238 32.178 32.500 -0.139 0.000 0.714 98 K HN 0.167 nan 8.250 nan 0.000 0.440 99 L N 0.985 122.060 121.223 -0.247 0.000 2.043 99 L HA -0.254 4.087 4.340 0.002 0.000 0.212 99 L C 2.398 179.297 176.870 0.049 0.000 1.075 99 L CA 1.339 56.108 54.840 -0.119 0.000 0.752 99 L CB -0.465 41.478 42.059 -0.193 0.000 0.891 99 L HN 0.258 nan 8.230 nan 0.000 0.432 100 L N -0.925 120.304 121.223 0.010 0.000 2.072 100 L HA -0.140 4.201 4.340 0.002 0.000 0.205 100 L C 2.858 179.742 176.870 0.024 0.000 1.079 100 L CA 0.955 55.831 54.840 0.059 0.000 0.752 100 L CB -0.703 41.373 42.059 0.028 0.000 0.906 100 L HN 0.224 nan 8.230 nan 0.000 0.436 101 A N 0.290 123.089 122.820 -0.035 0.000 1.940 101 A HA -0.182 4.139 4.320 0.002 0.000 0.219 101 A C 2.454 179.967 177.584 -0.119 0.000 1.176 101 A CA 1.753 53.753 52.037 -0.061 0.000 0.631 101 A CB -0.590 18.368 19.000 -0.069 0.000 0.814 101 A HN 0.407 nan 8.150 nan 0.000 0.446 102 A N -1.934 120.761 122.820 -0.209 0.000 2.119 102 A HA 0.278 4.599 4.320 0.002 0.000 0.217 102 A C 0.427 177.572 177.584 -0.731 0.000 1.153 102 A CA 0.553 52.307 52.037 -0.473 0.000 0.692 102 A CB -0.331 18.302 19.000 -0.611 0.000 0.799 102 A HN 0.420 nan 8.150 nan 0.000 0.458 103 F N -0.997 118.930 119.950 -0.038 0.000 2.531 103 F HA 0.344 4.872 4.527 0.002 0.000 0.333 103 F C -1.969 173.821 175.800 -0.016 0.000 1.292 103 F CA -2.141 55.843 58.000 -0.027 0.000 1.184 103 F CB 1.125 40.108 39.000 -0.028 0.000 1.426 103 F HN 0.008 nan 8.300 nan 0.000 0.559 104 P HA -0.069 nan 4.420 nan 0.000 0.215 104 P C 1.430 178.772 177.300 0.069 0.000 1.153 104 P CA 1.254 64.385 63.100 0.051 0.000 0.853 104 P CB 0.454 32.162 31.700 0.014 0.000 0.788 105 G N -0.648 108.202 108.800 0.082 0.000 2.992 105 G HA2 0.162 4.123 3.960 0.002 0.000 0.201 105 G HA3 0.162 4.123 3.960 0.002 0.000 0.201 105 G C -0.385 174.562 174.900 0.078 0.000 2.057 105 G CA -0.148 44.993 45.100 0.069 0.000 0.800 105 G HN -0.020 nan 8.290 nan 0.000 0.700 106 V N 1.978 121.933 119.914 0.067 0.000 2.493 106 V HA 0.223 4.345 4.120 0.002 0.000 0.292 106 V C 0.408 176.519 176.094 0.028 0.000 1.016 106 V CA 0.312 62.636 62.300 0.039 0.000 1.097 106 V CB 0.749 32.584 31.823 0.021 0.000 0.947 106 V HN 0.397 nan 8.190 nan 0.000 0.479 107 T N 8.488 123.029 114.554 -0.021 0.000 2.806 107 T HA 0.331 4.682 4.350 0.002 0.000 0.290 107 T C -2.163 172.396 174.700 -0.235 0.000 0.966 107 T CA -0.835 61.189 62.100 -0.127 0.000 1.060 107 T CB 1.220 70.063 68.868 -0.041 0.000 0.927 107 T HN 0.510 nan 8.240 nan 0.000 0.485 108 P HA 0.139 nan 4.420 nan 0.000 0.266 108 P C 0.793 177.918 177.300 -0.290 0.000 1.193 108 P CA -0.231 62.642 63.100 -0.378 0.000 0.770 108 P CB 0.677 32.046 31.700 -0.552 0.000 0.836 109 R N 2.242 122.586 120.500 -0.260 0.000 2.096 109 R HA -0.141 4.200 4.340 0.002 0.000 0.235 109 R C 1.751 177.757 176.300 -0.490 0.000 1.127 109 R CA 1.845 57.731 56.100 -0.357 0.000 0.968 109 R CB -0.724 29.375 30.300 -0.335 0.000 0.861 109 R HN 0.449 nan 8.270 nan 0.000 0.440 110 V N -0.823 118.907 119.914 -0.305 0.000 2.407 110 V HA -0.178 3.943 4.120 0.002 0.000 0.248 110 V C 2.088 178.143 176.094 -0.064 0.000 1.055 110 V CA 1.501 63.706 62.300 -0.158 0.000 1.049 110 V CB -0.815 30.959 31.823 -0.080 0.000 0.662 110 V HN 0.248 nan 8.190 nan 0.000 0.455 111 L N 1.725 122.870 121.223 -0.130 0.000 2.056 111 L HA 0.126 4.467 4.340 0.002 0.000 0.207 111 L C 2.656 179.581 176.870 0.092 0.000 1.078 111 L CA 2.236 57.041 54.840 -0.057 0.000 0.749 111 L CB -1.267 40.686 42.059 -0.176 0.000 0.901 111 L HN 0.304 nan 8.230 nan 0.000 0.433 112 A N -1.365 121.467 122.820 0.021 0.000 1.940 112 A HA -0.266 4.055 4.320 0.002 0.000 0.219 112 A C 2.146 179.928 177.584 0.331 0.000 1.176 112 A CA 1.934 54.058 52.037 0.146 0.000 0.631 112 A CB -1.087 17.891 19.000 -0.038 0.000 0.814 112 A HN 0.727 nan 8.150 nan 0.000 0.446 113 H N -2.823 116.387 119.070 0.233 0.000 2.321 113 H HA -0.133 4.424 4.556 0.002 0.000 0.300 113 H C 1.958 177.518 175.328 0.386 0.000 1.087 113 H CA 1.398 57.668 56.048 0.369 0.000 1.319 113 H CB -0.215 29.713 29.762 0.276 0.000 1.379 113 H HN 0.562 nan 8.280 nan 0.000 0.501 114 F N 1.384 121.480 119.950 0.244 0.000 2.126 114 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 114 F C 1.910 177.813 175.800 0.172 0.000 1.096 114 F CA 1.279 59.313 58.000 0.057 0.000 1.255 114 F CB -0.212 38.676 39.000 -0.186 0.000 0.997 114 F HN 0.013 nan 8.300 nan 0.000 0.479 115 L N -1.314 120.095 121.223 0.311 0.000 2.478 115 L HA -0.098 4.243 4.340 0.002 0.000 0.223 115 L C 1.318 178.272 176.870 0.141 0.000 1.140 115 L CA 0.684 55.640 54.840 0.194 0.000 0.842 115 L CB -0.496 41.687 42.059 0.207 0.000 0.953 115 L HN 0.186 nan 8.230 nan 0.000 0.452 116 H N -2.430 116.693 119.070 0.088 0.000 3.017 116 H HA 0.262 4.819 4.556 0.003 0.000 0.255 116 H C -0.432 174.525 175.328 -0.617 0.000 0.990 116 H CA -0.103 55.781 56.048 -0.274 0.000 1.205 116 H CB 0.596 30.015 29.762 -0.572 0.000 1.460 116 H HN -0.024 nan 8.280 nan 0.000 0.478 117 F N 0.372 120.304 119.950 -0.030 0.000 2.561 117 F HA 0.328 4.856 4.527 0.002 0.000 0.321 117 F C 0.453 176.010 175.800 -0.406 0.000 1.065 117 F CA -1.259 56.585 58.000 -0.260 0.000 0.934 117 F CB 1.101 40.005 39.000 -0.160 0.000 1.215 117 F HN 0.054 nan 8.300 nan 0.000 0.471 118 H N 1.752 120.667 119.070 -0.258 0.000 2.679 118 H HA 0.045 4.601 4.556 0.001 0.000 0.369 118 H C 1.164 176.139 175.328 -0.589 0.000 1.178 118 H CA -0.017 55.595 56.048 -0.726 0.000 1.419 118 H CB 0.460 29.420 29.762 -1.336 0.000 1.458 118 H HN 0.758 nan 8.280 nan 0.000 0.605 119 F N 0.907 120.635 119.950 -0.369 0.000 2.192 119 F HA -0.264 4.264 4.527 0.002 0.000 0.301 119 F C 1.963 177.792 175.800 0.048 0.000 1.079 119 F CA 0.900 58.937 58.000 0.062 0.000 1.303 119 F CB -1.141 37.993 39.000 0.223 0.000 1.024 119 F HN 0.491 nan 8.300 nan 0.000 0.494 120 Y N 0.078 119.876 120.300 -0.838 0.000 2.583 120 Y HA 0.276 4.828 4.550 0.002 0.000 0.293 120 Y C 1.432 177.210 175.900 -0.203 0.000 1.157 120 Y CA 0.308 58.098 58.100 -0.518 0.000 1.315 120 Y CB -1.337 36.717 38.460 -0.677 0.000 1.021 120 Y HN 0.249 nan 8.280 nan 0.000 0.536 121 E N 0.772 120.824 120.200 -0.246 0.000 2.460 121 E HA 0.239 4.590 4.350 0.002 0.000 0.200 121 E C -0.043 176.421 176.600 -0.228 0.000 1.011 121 E CA -0.076 56.221 56.400 -0.173 0.000 0.912 121 E CB 0.444 30.038 29.700 -0.176 0.000 0.953 121 E HN 0.407 nan 8.360 nan 0.000 0.494 122 I N 3.202 123.699 120.570 -0.121 0.000 2.325 122 I HA 0.157 4.328 4.170 0.002 0.000 0.291 122 I C -0.039 176.063 176.117 -0.026 0.000 1.019 122 I CA -0.434 60.812 61.300 -0.090 0.000 1.302 122 I CB 0.449 38.498 38.000 0.080 0.000 1.401 122 I HN 0.034 nan 8.210 nan 0.000 0.485 123 N N 0.000 118.656 118.700 -0.074 0.000 1.763 123 N HA 0.000 4.741 4.740 0.002 0.000 0.220 123 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 123 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667