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 3phf_1_H DATA FIRST_RESID 24 DATA SEQUENCE WAYPccHVTQ LRAQHLLALE NISDIYLVSN QTcDGFSLAS LNSPKNGSNQ DATA SEQUENCE LVISRcANGL NVVSFFISIL KRSSSALTGH LRELLTTLET LYGSFSVEDL DATA SEQUENCE FGANLNRY 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 24 W HA 0.000 nan 4.660 nan 0.000 0.303 24 W C 0.000 176.404 176.519 -0.192 0.000 1.175 24 W CA 0.000 57.279 57.345 -0.111 0.000 1.226 24 W CB 0.000 29.410 29.460 -0.083 0.000 1.126 25 A N 0.112 122.916 122.820 -0.027 0.000 2.549 25 A HA 0.505 4.825 4.320 0.000 0.000 0.291 25 A C -1.182 176.197 177.584 -0.342 0.000 1.034 25 A CA -0.768 51.036 52.037 -0.388 0.000 0.655 25 A CB -0.259 18.504 19.000 -0.396 0.000 1.299 25 A HN 0.179 nan 8.150 nan 0.000 0.427 26 Y N 0.605 120.880 120.300 -0.043 0.000 2.641 26 Y HA 0.372 4.922 4.550 0.000 0.000 0.351 26 Y C -1.225 174.639 175.900 -0.060 0.000 1.269 26 Y CA -0.684 57.370 58.100 -0.076 0.000 1.485 26 Y CB -0.802 37.572 38.460 -0.144 0.000 1.364 26 Y HN 0.560 nan 8.280 nan 0.000 0.651 27 P HA 0.043 nan 4.420 nan 0.000 0.271 27 P C -0.896 176.372 177.300 -0.053 0.000 1.233 27 P CA -0.351 62.753 63.100 0.007 0.000 0.789 27 P CB 0.619 32.328 31.700 0.014 0.000 0.951 28 c N 1.438 119.897 118.600 -0.234 0.000 2.369 28 c HA 0.404 4.974 4.570 0.000 0.000 0.358 28 c C 1.333 175.166 174.090 -0.429 0.000 1.274 28 c CA -0.547 55.491 56.329 -0.484 0.000 1.935 28 c CB -0.694 41.112 42.510 -1.174 0.000 2.431 28 c HN 0.687 nan 8.230 nan 0.000 0.545 29 c N 3.015 121.505 118.600 -0.183 0.000 2.354 29 c HA 0.780 5.350 4.570 0.000 0.000 0.381 29 c C -0.198 173.974 174.090 0.137 0.000 1.240 29 c CA -0.519 55.807 56.329 -0.005 0.000 2.089 29 c CB 0.840 43.363 42.510 0.021 0.000 2.234 29 c HN 0.941 nan 8.230 nan 0.000 0.544 30 H N -0.415 118.705 119.070 0.084 0.000 2.717 30 H HA 0.735 5.291 4.556 0.000 0.000 0.366 30 H C -1.375 173.966 175.328 0.023 0.000 1.132 30 H CA -0.245 55.855 56.048 0.086 0.000 1.180 30 H CB 1.971 31.813 29.762 0.132 0.000 1.678 30 H HN 0.790 nan 8.280 nan 0.000 0.537 31 V N 2.439 122.058 119.914 -0.493 0.000 3.046 31 V HA 0.650 4.770 4.120 0.000 0.000 0.316 31 V C -0.018 175.890 176.094 -0.311 0.000 1.104 31 V CA -0.881 61.266 62.300 -0.256 0.000 1.006 31 V CB 1.760 33.483 31.823 -0.167 0.000 1.058 31 V HN 0.845 nan 8.190 nan 0.000 0.440 32 T N 1.149 115.652 114.554 -0.084 0.000 2.916 32 T HA 0.360 4.710 4.350 0.000 0.000 0.298 32 T C -0.658 174.020 174.700 -0.037 0.000 1.031 32 T CA -0.397 61.683 62.100 -0.032 0.000 0.993 32 T CB 1.755 70.656 68.868 0.054 0.000 1.045 32 T HN 0.849 nan 8.240 nan 0.000 0.454 33 Q N 2.974 122.750 119.800 -0.040 0.000 2.263 33 Q HA 0.169 4.509 4.340 0.000 0.000 0.289 33 Q C -0.082 175.905 176.000 -0.021 0.000 1.061 33 Q CA -0.163 55.618 55.803 -0.036 0.000 0.927 33 Q CB 0.157 28.875 28.738 -0.033 0.000 1.154 33 Q HN 0.543 nan 8.270 nan 0.000 0.378 34 L N 3.420 124.628 121.223 -0.025 0.000 2.693 34 L HA -0.132 4.208 4.340 0.000 0.000 0.292 34 L C 0.360 177.229 176.870 -0.001 0.000 1.243 34 L CA 0.427 55.259 54.840 -0.014 0.000 0.903 34 L CB -0.192 41.855 42.059 -0.021 0.000 1.160 34 L HN 0.488 nan 8.230 nan 0.000 0.496 35 R N 3.589 124.092 120.500 0.006 0.000 2.205 35 R HA 0.377 4.717 4.340 0.000 0.000 0.342 35 R C 0.583 176.892 176.300 0.015 0.000 1.058 35 R CA 0.521 56.626 56.100 0.009 0.000 0.904 35 R CB 0.599 30.905 30.300 0.011 0.000 1.089 35 R HN 0.789 nan 8.270 nan 0.000 0.471 36 A N 2.617 125.445 122.820 0.014 0.000 2.704 36 A HA -0.272 4.048 4.320 0.000 0.000 0.299 36 A C 0.155 177.758 177.584 0.031 0.000 1.507 36 A CA 1.465 53.512 52.037 0.017 0.000 0.776 36 A CB -1.487 17.519 19.000 0.011 0.000 1.027 36 A HN 0.702 nan 8.150 nan 0.000 0.475 37 Q N -0.703 119.125 119.800 0.047 0.000 2.544 37 Q HA 0.606 4.946 4.340 0.000 0.000 0.291 37 Q C -0.355 175.726 176.000 0.135 0.000 1.068 37 Q CA -0.726 55.137 55.803 0.100 0.000 0.785 37 Q CB 1.319 30.105 28.738 0.081 0.000 1.481 37 Q HN 0.919 nan 8.270 nan 0.000 0.430 38 H N 0.939 119.995 119.070 -0.023 0.000 2.533 38 H HA 0.461 5.017 4.556 0.000 0.000 0.343 38 H C -0.454 174.854 175.328 -0.035 0.000 1.160 38 H CA -0.833 55.197 56.048 -0.030 0.000 1.218 38 H CB 0.364 30.108 29.762 -0.029 0.000 1.566 38 H HN 0.515 nan 8.280 nan 0.000 0.522 39 L N 0.136 121.222 121.223 -0.227 0.000 2.464 39 L HA 0.176 4.516 4.340 0.000 0.000 0.224 39 L C 0.905 177.494 176.870 -0.468 0.000 1.219 39 L CA -0.642 54.024 54.840 -0.289 0.000 0.831 39 L CB -0.746 41.210 42.059 -0.172 0.000 1.284 39 L HN 0.474 nan 8.230 nan 0.000 0.522 40 L N 0.109 121.152 121.223 -0.300 0.000 2.077 40 L HA 0.613 4.953 4.340 0.000 0.000 0.225 40 L C 0.700 177.477 176.870 -0.154 0.000 1.117 40 L CA 1.622 56.318 54.840 -0.240 0.000 2.064 40 L CB -0.805 41.165 42.059 -0.147 0.000 1.738 40 L HN 1.118 nan 8.230 nan 0.000 0.927 41 A N -2.860 119.893 122.820 -0.112 0.000 2.549 41 A HA 0.336 4.656 4.320 0.000 0.000 0.297 41 A C -0.272 177.264 177.584 -0.081 0.000 0.983 41 A CA -0.586 51.401 52.037 -0.084 0.000 0.654 41 A CB -0.439 18.543 19.000 -0.031 0.000 1.319 41 A HN 0.239 nan 8.150 nan 0.000 0.428 42 L N 0.806 121.978 121.223 -0.084 0.000 2.353 42 L HA -0.034 4.306 4.340 0.000 0.000 0.220 42 L C 2.014 178.877 176.870 -0.011 0.000 1.133 42 L CA 2.233 57.042 54.840 -0.052 0.000 0.798 42 L CB -0.468 41.573 42.059 -0.030 0.000 0.922 42 L HN 0.865 nan 8.230 nan 0.000 0.445 43 E N -0.946 119.245 120.200 -0.014 0.000 2.005 43 E HA -0.150 4.200 4.350 0.000 0.000 0.191 43 E C 1.754 178.351 176.600 -0.005 0.000 0.987 43 E CA 1.090 57.488 56.400 -0.002 0.000 0.814 43 E CB -0.197 29.504 29.700 0.001 0.000 0.772 43 E HN 0.485 nan 8.360 nan 0.000 0.453 44 N N 1.435 120.127 118.700 -0.012 0.000 2.018 44 N HA -0.147 4.593 4.740 0.000 0.000 0.196 44 N C 0.975 176.473 175.510 -0.019 0.000 1.043 44 N CA 0.890 53.931 53.050 -0.014 0.000 0.856 44 N CB -0.641 37.833 38.487 -0.022 0.000 1.042 44 N HN 0.135 nan 8.380 nan 0.000 0.423 45 I N 1.422 121.975 120.570 -0.029 0.000 2.818 45 I HA -0.085 4.085 4.170 0.000 0.000 0.285 45 I C 1.167 177.277 176.117 -0.013 0.000 1.160 45 I CA 0.343 61.626 61.300 -0.027 0.000 1.370 45 I CB 0.093 38.074 38.000 -0.033 0.000 1.440 45 I HN 0.033 nan 8.210 nan 0.000 0.555 46 S N 4.448 120.133 115.700 -0.025 0.000 2.593 46 S HA 0.184 4.654 4.470 0.000 0.000 0.236 46 S C -0.043 174.517 174.600 -0.068 0.000 0.991 46 S CA -0.324 57.861 58.200 -0.026 0.000 0.963 46 S CB -0.105 63.084 63.200 -0.019 0.000 0.865 46 S HN 0.642 nan 8.310 nan 0.000 0.488 47 D N 0.792 121.126 120.400 -0.111 0.000 2.886 47 D HA 0.373 5.013 4.640 0.000 0.000 0.216 47 D C -1.341 174.767 176.300 -0.320 0.000 1.256 47 D CA -0.235 53.611 54.000 -0.257 0.000 0.844 47 D CB 1.887 42.513 40.800 -0.290 0.000 1.669 47 D HN 0.213 nan 8.370 nan 0.000 0.513 48 I N 2.418 122.723 120.570 -0.442 0.000 2.529 48 I HA 0.203 4.373 4.170 0.000 0.000 0.284 48 I C -1.255 174.625 176.117 -0.394 0.000 1.088 48 I CA -0.686 60.423 61.300 -0.319 0.000 1.062 48 I CB 1.355 39.288 38.000 -0.112 0.000 1.218 48 I HN 0.173 nan 8.210 nan 0.000 0.442 49 Y N 6.274 126.533 120.300 -0.069 0.000 2.326 49 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 49 Y C 0.068 176.012 175.900 0.073 0.000 1.023 49 Y CA -0.481 57.604 58.100 -0.024 0.000 1.143 49 Y CB 1.061 39.343 38.460 -0.296 0.000 1.183 49 Y HN 0.305 nan 8.280 nan 0.000 0.485 50 L N 3.971 125.354 121.223 0.267 0.000 2.322 50 L HA 0.776 5.116 4.340 0.000 0.000 0.269 50 L C -0.162 176.855 176.870 0.245 0.000 1.012 50 L CA -1.428 53.539 54.840 0.211 0.000 0.815 50 L CB 1.714 43.858 42.059 0.141 0.000 1.295 50 L HN 0.441 nan 8.230 nan 0.000 0.438 51 V N -1.782 118.269 119.914 0.229 0.000 3.193 51 V HA 0.755 4.875 4.120 0.000 0.000 0.320 51 V C 0.125 176.367 176.094 0.246 0.000 1.112 51 V CA -0.639 61.785 62.300 0.207 0.000 1.026 51 V CB 1.572 33.520 31.823 0.207 0.000 1.128 51 V HN 0.873 nan 8.190 nan 0.000 0.452 52 S N 0.474 116.235 115.700 0.100 0.000 2.722 52 S HA 0.321 4.791 4.470 0.000 0.000 0.292 52 S C 0.594 175.085 174.600 -0.182 0.000 1.135 52 S CA -0.181 57.980 58.200 -0.064 0.000 1.003 52 S CB 1.071 64.157 63.200 -0.189 0.000 1.067 52 S HN 1.113 nan 8.310 nan 0.000 0.546 53 N N 0.338 118.710 118.700 -0.546 0.000 2.523 53 N HA -0.096 4.644 4.740 0.000 0.000 0.208 53 N C 0.545 175.884 175.510 -0.285 0.000 1.313 53 N CA 0.427 53.062 53.050 -0.692 0.000 0.853 53 N CB -0.559 37.476 38.487 -0.754 0.000 1.090 53 N HN 0.938 nan 8.380 nan 0.000 0.463 54 Q N -3.492 116.203 119.800 -0.176 0.000 1.687 54 Q HA -0.035 4.305 4.340 0.000 0.000 0.173 54 Q C 1.042 176.985 176.000 -0.095 0.000 0.704 54 Q CA 0.186 55.912 55.803 -0.129 0.000 0.762 54 Q CB -0.626 28.018 28.738 -0.157 0.000 1.202 54 Q HN 0.039 nan 8.270 nan 0.000 0.384 55 T N 0.527 115.023 114.554 -0.096 0.000 2.502 55 T HA -0.178 4.172 4.350 0.000 0.000 0.258 55 T C 1.693 176.393 174.700 -0.001 0.000 1.146 55 T CA 2.239 64.293 62.100 -0.077 0.000 1.208 55 T CB -0.563 68.258 68.868 -0.078 0.000 0.864 55 T HN 0.525 nan 8.240 nan 0.000 0.402 56 c N 0.757 119.383 118.600 0.044 0.000 7.308 56 c HA 0.278 4.848 4.570 0.000 0.000 0.282 56 c C 1.300 175.445 174.090 0.092 0.000 1.251 56 c CA 0.806 57.201 56.329 0.111 0.000 1.960 56 c CB -0.733 41.865 42.510 0.147 0.000 1.904 56 c HN 0.868 nan 8.230 nan 0.000 0.355 57 D N -1.772 118.621 120.400 -0.013 0.000 3.118 57 D HA 0.333 4.973 4.640 0.000 0.000 0.259 57 D C 0.540 176.527 176.300 -0.521 0.000 1.292 57 D CA 0.837 54.673 54.000 -0.274 0.000 0.784 57 D CB -0.284 40.290 40.800 -0.376 0.000 1.413 57 D HN 0.722 nan 8.370 nan 0.000 0.583 58 G N 0.754 109.459 108.800 -0.159 0.000 2.302 58 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 58 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 58 G C 0.241 175.296 174.900 0.258 0.000 0.995 58 G CA 0.364 45.470 45.100 0.010 0.000 0.622 58 G HN 0.365 nan 8.290 nan 0.000 0.538 59 F N 2.198 122.271 119.950 0.206 0.000 2.502 59 F HA 0.554 5.081 4.527 0.000 0.000 0.371 59 F C 1.177 176.942 175.800 -0.059 0.000 1.083 59 F CA -0.747 57.302 58.000 0.082 0.000 1.174 59 F CB 1.199 40.284 39.000 0.142 0.000 1.096 59 F HN 0.045 nan 8.300 nan 0.000 0.545 60 S N 6.031 121.538 115.700 -0.321 0.000 2.700 60 S HA 0.451 4.921 4.470 0.000 0.000 0.321 60 S C -0.314 174.113 174.600 -0.288 0.000 1.161 60 S CA -0.477 57.162 58.200 -0.934 0.000 1.078 60 S CB -0.841 61.440 63.200 -1.531 0.000 1.302 60 S HN 0.499 nan 8.310 nan 0.000 0.540 61 L N 3.677 124.858 121.223 -0.071 0.000 2.334 61 L HA 0.899 5.239 4.340 0.000 0.000 0.270 61 L C 0.135 177.029 176.870 0.039 0.000 1.018 61 L CA -0.828 54.012 54.840 0.001 0.000 0.811 61 L CB 1.842 43.934 42.059 0.054 0.000 1.271 61 L HN 0.629 nan 8.230 nan 0.000 0.443 62 A N 0.785 123.627 122.820 0.036 0.000 2.498 62 A HA 0.819 5.139 4.320 0.000 0.000 0.298 62 A C -1.128 176.488 177.584 0.053 0.000 1.075 62 A CA -0.485 51.592 52.037 0.066 0.000 0.714 62 A CB 1.903 20.938 19.000 0.058 0.000 1.299 62 A HN 0.533 nan 8.150 nan 0.000 0.407 63 S N 0.976 116.720 115.700 0.074 0.000 2.498 63 S HA 0.535 5.005 4.470 0.000 0.000 0.317 63 S C -0.737 173.884 174.600 0.035 0.000 1.090 63 S CA -0.378 57.856 58.200 0.058 0.000 1.089 63 S CB 0.734 63.979 63.200 0.074 0.000 0.997 63 S HN 0.518 nan 8.310 nan 0.000 0.470 64 L N 3.878 125.104 121.223 0.004 0.000 2.270 64 L HA 0.406 4.746 4.340 0.000 0.000 0.286 64 L C -0.446 176.413 176.870 -0.017 0.000 1.059 64 L CA -0.575 54.252 54.840 -0.021 0.000 0.839 64 L CB 0.166 42.203 42.059 -0.038 0.000 1.221 64 L HN 0.482 nan 8.230 nan 0.000 0.431 65 N N 1.840 120.524 118.700 -0.027 0.000 2.421 65 N HA 0.463 5.203 4.740 0.000 0.000 0.285 65 N C -0.793 174.703 175.510 -0.023 0.000 1.027 65 N CA -0.312 52.736 53.050 -0.003 0.000 0.918 65 N CB 1.860 40.378 38.487 0.052 0.000 1.152 65 N HN 0.498 nan 8.380 nan 0.000 0.485 66 S N 1.054 116.746 115.700 -0.012 0.000 2.677 66 S HA 0.542 5.012 4.470 0.000 0.000 0.283 66 S C -3.093 171.504 174.600 -0.005 0.000 1.159 66 S CA -1.374 56.818 58.200 -0.014 0.000 1.001 66 S CB 2.359 65.546 63.200 -0.022 0.000 1.032 66 S HN 0.254 nan 8.310 nan 0.000 0.487 67 P HA 0.216 nan 4.420 nan 0.000 0.271 67 P C -0.714 176.587 177.300 0.003 0.000 1.216 67 P CA -0.284 62.818 63.100 0.003 0.000 0.771 67 P CB 0.795 32.498 31.700 0.004 0.000 0.864 68 K N 3.096 123.498 120.400 0.004 0.000 2.132 68 K HA 0.181 4.501 4.320 0.000 0.000 0.241 68 K C 0.821 177.424 176.600 0.006 0.000 1.000 68 K CA -0.394 55.897 56.287 0.005 0.000 0.911 68 K CB 0.737 33.241 32.500 0.006 0.000 1.093 68 K HN 0.566 nan 8.250 nan 0.000 0.460 69 N N -1.024 117.680 118.700 0.006 0.000 1.742 69 N HA -0.320 4.420 4.740 0.000 0.000 0.162 69 N C 0.837 176.350 175.510 0.005 0.000 0.678 69 N CA 1.255 54.308 53.050 0.006 0.000 1.210 69 N CB -1.424 37.066 38.487 0.006 0.000 1.358 69 N HN 0.710 nan 8.380 nan 0.000 0.440 70 G N -0.441 108.362 108.800 0.005 0.000 2.571 70 G HA2 0.397 4.357 3.960 0.000 0.000 0.225 70 G HA3 0.397 4.357 3.960 0.000 0.000 0.225 70 G C 0.458 175.361 174.900 0.005 0.000 1.731 70 G CA 0.979 46.081 45.100 0.004 0.000 0.858 70 G HN 0.692 nan 8.290 nan 0.000 0.611 71 S N -0.072 115.631 115.700 0.005 0.000 2.561 71 S HA 0.304 4.774 4.470 0.000 0.000 0.282 71 S C 0.212 174.816 174.600 0.007 0.000 1.123 71 S CA -0.656 57.547 58.200 0.006 0.000 1.011 71 S CB 0.320 63.523 63.200 0.006 0.000 1.244 71 S HN 0.140 nan 8.310 nan 0.000 0.503 72 N N 2.042 120.747 118.700 0.009 0.000 2.950 72 N HA 0.042 4.782 4.740 0.000 0.000 0.313 72 N C 0.647 176.163 175.510 0.011 0.000 1.213 72 N CA 0.163 53.220 53.050 0.011 0.000 1.184 72 N CB 0.006 38.502 38.487 0.015 0.000 1.454 72 N HN 0.644 nan 8.380 nan 0.000 0.532 73 Q N 0.442 120.247 119.800 0.009 0.000 2.080 73 Q HA 0.097 4.437 4.340 0.000 0.000 0.195 73 Q C -0.249 175.756 176.000 0.008 0.000 0.989 73 Q CA 0.326 56.133 55.803 0.008 0.000 0.838 73 Q CB 0.271 29.013 28.738 0.007 0.000 0.915 73 Q HN 0.301 nan 8.270 nan 0.000 0.482 74 L N 2.311 123.538 121.223 0.007 0.000 2.295 74 L HA 0.391 4.731 4.340 0.000 0.000 0.281 74 L C -1.429 175.445 176.870 0.007 0.000 1.018 74 L CA -0.464 54.380 54.840 0.007 0.000 0.841 74 L CB 1.625 43.687 42.059 0.006 0.000 1.218 74 L HN 0.006 nan 8.230 nan 0.000 0.424 75 V N 6.239 126.158 119.914 0.009 0.000 2.406 75 V HA 0.348 4.468 4.120 0.000 0.000 0.272 75 V C 0.394 176.492 176.094 0.006 0.000 1.043 75 V CA -0.609 61.697 62.300 0.010 0.000 0.915 75 V CB 1.250 33.084 31.823 0.018 0.000 0.988 75 V HN 0.472 nan 8.190 nan 0.000 0.466 76 I N 4.122 124.694 120.570 0.003 0.000 2.371 76 I HA 0.292 4.462 4.170 0.000 0.000 0.290 76 I C 0.465 176.581 176.117 -0.002 0.000 1.028 76 I CA 0.651 61.950 61.300 -0.002 0.000 1.345 76 I CB 1.390 39.386 38.000 -0.007 0.000 1.407 76 I HN 0.660 nan 8.210 nan 0.000 0.501 77 S N 8.076 123.774 115.700 -0.003 0.000 2.774 77 S HA 0.603 5.073 4.470 0.000 0.000 0.297 77 S C -0.427 174.168 174.600 -0.007 0.000 1.143 77 S CA -0.839 57.361 58.200 -0.001 0.000 1.090 77 S CB 0.576 63.776 63.200 -0.000 0.000 1.019 77 S HN 0.730 nan 8.310 nan 0.000 0.482 78 R N 1.927 122.418 120.500 -0.014 0.000 2.854 78 R HA 0.747 5.087 4.340 0.000 0.000 0.271 78 R C -0.658 175.631 176.300 -0.018 0.000 0.996 78 R CA -0.782 55.308 56.100 -0.018 0.000 0.961 78 R CB 0.544 30.825 30.300 -0.031 0.000 1.182 78 R HN 0.449 nan 8.270 nan 0.000 0.479 79 c N 1.155 119.746 118.600 -0.016 0.000 2.539 79 c HA 0.797 5.367 4.570 0.000 0.000 0.392 79 c C 0.248 174.314 174.090 -0.039 0.000 1.269 79 c CA 0.382 56.699 56.329 -0.019 0.000 2.250 79 c CB 0.349 42.850 42.510 -0.014 0.000 2.584 79 c HN 0.868 nan 8.230 nan 0.000 0.589 80 A N 3.712 126.509 122.820 -0.037 0.000 2.532 80 A HA 0.607 4.927 4.320 0.000 0.000 0.290 80 A C -0.776 176.777 177.584 -0.052 0.000 1.143 80 A CA -0.508 51.499 52.037 -0.051 0.000 0.728 80 A CB 0.806 19.780 19.000 -0.043 0.000 1.317 80 A HN 0.819 nan 8.150 nan 0.000 0.414 81 N N 0.523 119.186 118.700 -0.062 0.000 2.406 81 N HA 0.218 4.958 4.740 0.000 0.000 0.251 81 N C 1.244 176.728 175.510 -0.043 0.000 1.069 81 N CA 0.710 53.719 53.050 -0.069 0.000 0.947 81 N CB 1.379 39.821 38.487 -0.075 0.000 1.111 81 N HN 0.758 nan 8.380 nan 0.000 0.497 82 G N 4.390 113.151 108.800 -0.064 0.000 2.628 82 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 82 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 82 G C 1.587 176.481 174.900 -0.010 0.000 1.240 82 G CA 0.819 45.887 45.100 -0.054 0.000 0.792 82 G HN 0.635 nan 8.290 nan 0.000 0.593 83 L N 0.372 121.557 121.223 -0.063 0.000 2.010 83 L HA -0.231 4.109 4.340 0.000 0.000 0.219 83 L C 2.852 179.814 176.870 0.153 0.000 1.077 83 L CA 1.626 56.536 54.840 0.118 0.000 0.773 83 L CB -0.609 41.493 42.059 0.071 0.000 0.892 83 L HN 0.233 nan 8.230 nan 0.000 0.436 84 N N -0.273 118.468 118.700 0.068 0.000 2.084 84 N HA -0.150 4.590 4.740 0.000 0.000 0.190 84 N C 1.874 177.426 175.510 0.071 0.000 1.030 84 N CA 1.605 54.684 53.050 0.049 0.000 0.849 84 N CB -0.296 38.191 38.487 0.001 0.000 1.012 84 N HN 0.140 nan 8.380 nan 0.000 0.423 85 V N 1.363 121.327 119.914 0.083 0.000 2.233 85 V HA -0.194 3.926 4.120 0.000 0.000 0.247 85 V C 2.579 178.881 176.094 0.346 0.000 1.050 85 V CA 1.338 63.742 62.300 0.173 0.000 1.010 85 V CB -0.690 31.244 31.823 0.184 0.000 0.637 85 V HN 0.050 nan 8.190 nan 0.000 0.444 86 V N 1.126 121.199 119.914 0.264 0.000 2.324 86 V HA -0.291 3.829 4.120 0.000 0.000 0.250 86 V C 2.795 178.942 176.094 0.089 0.000 1.060 86 V CA 2.483 64.928 62.300 0.240 0.000 1.042 86 V CB -1.052 30.898 31.823 0.211 0.000 0.650 86 V HN 0.791 nan 8.190 nan 0.000 0.450 87 S N 0.433 116.093 115.700 -0.066 0.000 2.370 87 S HA -0.294 4.176 4.470 0.000 0.000 0.226 87 S C 1.969 176.524 174.600 -0.076 0.000 1.033 87 S CA 1.852 59.905 58.200 -0.246 0.000 1.011 87 S CB -0.891 62.178 63.200 -0.219 0.000 0.852 87 S HN 0.575 nan 8.310 nan 0.000 0.457 88 F N 2.058 121.935 119.950 -0.121 0.000 2.025 88 F HA -0.085 4.442 4.527 0.000 0.000 0.297 88 F C 1.826 177.514 175.800 -0.187 0.000 1.132 88 F CA 1.627 59.515 58.000 -0.187 0.000 1.191 88 F CB -0.925 37.903 39.000 -0.287 0.000 0.963 88 F HN 0.195 nan 8.300 nan 0.000 0.481 89 F N 0.842 120.666 119.950 -0.210 0.000 2.095 89 F HA -0.225 4.302 4.527 0.000 0.000 0.298 89 F C 2.439 178.078 175.800 -0.268 0.000 1.104 89 F CA 1.935 59.750 58.000 -0.308 0.000 1.232 89 F CB -0.983 38.002 39.000 -0.024 0.000 0.987 89 F HN 0.012 nan 8.300 nan 0.000 0.475 90 I N -0.959 119.610 120.570 -0.001 0.000 2.248 90 I HA -0.359 3.811 4.170 0.000 0.000 0.248 90 I C 2.382 178.425 176.117 -0.123 0.000 1.107 90 I CA 1.393 62.654 61.300 -0.065 0.000 1.373 90 I CB -0.587 37.336 38.000 -0.127 0.000 1.055 90 I HN 0.072 nan 8.210 nan 0.000 0.418 91 S N 0.753 116.337 115.700 -0.192 0.000 2.345 91 S HA -0.091 4.379 4.470 0.000 0.000 0.220 91 S C 2.032 176.500 174.600 -0.220 0.000 1.031 91 S CA 1.112 59.195 58.200 -0.194 0.000 0.996 91 S CB -0.236 62.843 63.200 -0.202 0.000 0.882 91 S HN 0.321 nan 8.310 nan 0.000 0.445 92 I N 1.635 121.987 120.570 -0.363 0.000 2.208 92 I HA -0.223 3.947 4.170 0.000 0.000 0.245 92 I C 2.122 178.141 176.117 -0.163 0.000 1.097 92 I CA 1.232 62.341 61.300 -0.318 0.000 1.363 92 I CB -0.507 37.199 38.000 -0.490 0.000 1.051 92 I HN 0.264 nan 8.210 nan 0.000 0.413 93 L N 0.433 121.584 121.223 -0.119 0.000 1.989 93 L HA -0.254 4.086 4.340 0.000 0.000 0.211 93 L C 2.590 179.429 176.870 -0.052 0.000 1.071 93 L CA 1.715 56.523 54.840 -0.055 0.000 0.749 93 L CB -0.649 41.396 42.059 -0.023 0.000 0.890 93 L HN 0.204 nan 8.230 nan 0.000 0.431 94 K N -0.006 120.357 120.400 -0.061 0.000 2.057 94 K HA -0.154 4.166 4.320 0.000 0.000 0.207 94 K C 2.125 178.695 176.600 -0.049 0.000 1.049 94 K CA 1.224 57.483 56.287 -0.048 0.000 0.931 94 K CB -0.140 32.330 32.500 -0.050 0.000 0.714 94 K HN 0.189 nan 8.250 nan 0.000 0.440 95 R N 0.523 120.983 120.500 -0.067 0.000 2.328 95 R HA -0.030 4.310 4.340 0.000 0.000 0.207 95 R C 0.738 177.010 176.300 -0.047 0.000 1.056 95 R CA 1.209 57.273 56.100 -0.060 0.000 1.016 95 R CB 0.134 30.386 30.300 -0.079 0.000 0.872 95 R HN 0.149 nan 8.270 nan 0.000 0.471 96 S N -2.280 113.394 115.700 -0.044 0.000 3.025 96 S HA 0.118 4.588 4.470 0.000 0.000 0.251 96 S C 0.758 175.346 174.600 -0.021 0.000 0.954 96 S CA -0.569 57.613 58.200 -0.031 0.000 1.092 96 S CB 0.978 64.159 63.200 -0.033 0.000 1.079 96 S HN 0.020 nan 8.310 nan 0.000 0.543 97 S N 2.663 118.351 115.700 -0.020 0.000 2.400 97 S HA -0.148 4.322 4.470 0.000 0.000 0.232 97 S C 2.047 176.642 174.600 -0.008 0.000 1.025 97 S CA 1.863 60.055 58.200 -0.013 0.000 0.993 97 S CB -0.578 62.614 63.200 -0.012 0.000 0.808 97 S HN 0.880 nan 8.310 nan 0.000 0.478 98 S N 0.181 115.875 115.700 -0.009 0.000 2.547 98 S HA 0.266 4.736 4.470 0.000 0.000 0.235 98 S C 0.881 175.478 174.600 -0.004 0.000 0.980 98 S CA 0.574 58.770 58.200 -0.006 0.000 0.941 98 S CB -0.174 63.022 63.200 -0.007 0.000 0.763 98 S HN 0.629 nan 8.310 nan 0.000 0.532 99 A N 0.612 123.429 122.820 -0.005 0.000 2.795 99 A HA 0.627 4.947 4.320 0.000 0.000 0.282 99 A C -0.466 177.119 177.584 0.001 0.000 0.964 99 A CA -0.773 51.263 52.037 -0.002 0.000 1.045 99 A CB -0.124 18.873 19.000 -0.004 0.000 1.174 99 A HN 0.664 nan 8.150 nan 0.000 0.493 100 L N -3.800 117.425 121.223 0.004 0.000 2.592 100 L HA 0.883 5.223 4.340 0.000 0.000 0.258 100 L C -0.681 176.197 176.870 0.013 0.000 0.926 100 L CA -0.373 54.473 54.840 0.010 0.000 0.885 100 L CB 0.883 42.948 42.059 0.010 0.000 1.380 100 L HN -0.038 nan 8.230 nan 0.000 0.415 101 T N -0.508 114.059 114.554 0.022 0.000 2.696 101 T HA 0.938 5.288 4.350 0.000 0.000 0.291 101 T C 0.337 175.065 174.700 0.046 0.000 1.095 101 T CA -0.071 62.044 62.100 0.025 0.000 1.026 101 T CB 1.465 70.345 68.868 0.020 0.000 1.390 101 T HN 1.700 nan 8.240 nan 0.000 0.513 102 G N 0.584 109.413 108.800 0.048 0.000 2.527 102 G HA2 -0.307 3.653 3.960 0.000 0.000 0.268 102 G HA3 -0.307 3.653 3.960 0.000 0.000 0.268 102 G C 0.453 175.407 174.900 0.091 0.000 1.175 102 G CA 1.020 46.174 45.100 0.091 0.000 0.962 102 G HN 0.878 nan 8.290 nan 0.000 0.560 103 H N 0.250 119.318 119.070 -0.003 0.000 2.352 103 H HA 0.084 4.640 4.556 0.000 0.000 0.299 103 H C 2.469 177.793 175.328 -0.008 0.000 1.097 103 H CA 1.627 57.672 56.048 -0.006 0.000 1.311 103 H CB -0.331 29.427 29.762 -0.008 0.000 1.377 103 H HN 0.310 nan 8.280 nan 0.000 0.504 104 L N 0.534 121.834 121.223 0.128 0.000 2.834 104 L HA -0.052 4.288 4.340 0.000 0.000 0.252 104 L C 2.041 178.932 176.870 0.035 0.000 1.152 104 L CA 0.650 55.528 54.840 0.063 0.000 0.898 104 L CB -0.103 41.984 42.059 0.046 0.000 1.078 104 L HN 0.267 nan 8.230 nan 0.000 0.439 105 R N -0.874 119.642 120.500 0.027 0.000 2.561 105 R HA 0.042 4.382 4.340 0.000 0.000 0.213 105 R C 1.591 177.888 176.300 -0.004 0.000 0.885 105 R CA 0.105 56.210 56.100 0.008 0.000 1.002 105 R CB 0.450 30.753 30.300 0.005 0.000 1.432 105 R HN 0.255 nan 8.270 nan 0.000 0.651 106 E N 0.913 121.103 120.200 -0.017 0.000 2.170 106 E HA -0.101 4.249 4.350 0.000 0.000 0.191 106 E C 1.705 178.291 176.600 -0.022 0.000 0.981 106 E CA 0.661 57.040 56.400 -0.036 0.000 0.830 106 E CB 0.114 29.763 29.700 -0.085 0.000 0.775 106 E HN 0.108 nan 8.360 nan 0.000 0.470 107 L N 1.298 122.517 121.223 -0.007 0.000 2.042 107 L HA -0.170 4.170 4.340 0.000 0.000 0.210 107 L C 2.072 178.945 176.870 0.004 0.000 1.076 107 L CA 1.415 56.257 54.840 0.003 0.000 0.749 107 L CB -0.436 41.635 42.059 0.019 0.000 0.893 107 L HN 0.142 nan 8.230 nan 0.000 0.432 108 L N -0.410 120.817 121.223 0.006 0.000 1.976 108 L HA -0.188 4.152 4.340 0.000 0.000 0.209 108 L C 2.650 179.528 176.870 0.013 0.000 1.071 108 L CA 2.649 57.494 54.840 0.008 0.000 0.746 108 L CB -1.249 40.811 42.059 0.002 0.000 0.890 108 L HN 0.607 nan 8.230 nan 0.000 0.432 109 T N -3.723 110.836 114.554 0.007 0.000 2.759 109 T HA -0.221 4.129 4.350 0.000 0.000 0.269 109 T C 1.720 176.429 174.700 0.016 0.000 1.042 109 T CA 1.895 64.002 62.100 0.010 0.000 1.140 109 T CB -1.499 67.369 68.868 0.000 0.000 0.864 109 T HN 0.613 nan 8.240 nan 0.000 0.455 110 T N -0.232 114.328 114.554 0.009 0.000 2.978 110 T HA 0.185 4.535 4.350 0.000 0.000 0.262 110 T C 1.826 176.546 174.700 0.032 0.000 1.063 110 T CA 0.290 62.397 62.100 0.011 0.000 1.140 110 T CB -0.493 68.374 68.868 -0.002 0.000 0.886 110 T HN 0.187 nan 8.240 nan 0.000 0.470 111 L N 1.359 122.604 121.223 0.038 0.000 2.156 111 L HA 0.196 4.536 4.340 0.000 0.000 0.208 111 L C 2.473 179.410 176.870 0.111 0.000 1.095 111 L CA 1.495 56.373 54.840 0.064 0.000 0.770 111 L CB -0.593 41.490 42.059 0.041 0.000 0.914 111 L HN 0.296 nan 8.230 nan 0.000 0.439 112 E N -1.229 119.026 120.200 0.092 0.000 2.072 112 E HA -0.181 4.169 4.350 0.000 0.000 0.191 112 E C 1.926 178.622 176.600 0.161 0.000 0.985 112 E CA 1.721 58.203 56.400 0.136 0.000 0.801 112 E CB -0.194 29.558 29.700 0.086 0.000 0.750 112 E HN 0.605 nan 8.360 nan 0.000 0.452 113 T N 1.006 115.615 114.554 0.091 0.000 2.788 113 T HA -0.180 4.170 4.350 0.000 0.000 0.268 113 T C 1.972 176.707 174.700 0.057 0.000 1.044 113 T CA 0.990 63.124 62.100 0.057 0.000 1.139 113 T CB -0.299 68.581 68.868 0.020 0.000 0.867 113 T HN 0.048 nan 8.240 nan 0.000 0.454 114 L N 0.129 121.407 121.223 0.091 0.000 2.027 114 L HA 0.037 4.377 4.340 0.000 0.000 0.206 114 L C 2.352 179.357 176.870 0.226 0.000 1.074 114 L CA 1.553 56.456 54.840 0.104 0.000 0.745 114 L CB -1.173 40.973 42.059 0.146 0.000 0.898 114 L HN 0.238 nan 8.230 nan 0.000 0.433 115 Y N 0.779 121.173 120.300 0.158 0.000 2.193 115 Y HA -0.119 4.431 4.550 0.000 0.000 0.285 115 Y C 2.116 178.129 175.900 0.189 0.000 1.166 115 Y CA 1.683 59.906 58.100 0.206 0.000 1.181 115 Y CB -0.768 37.768 38.460 0.127 0.000 0.976 115 Y HN 0.249 nan 8.280 nan 0.000 0.520 116 G N -1.597 107.233 108.800 0.050 0.000 3.088 116 G HA2 -0.019 3.941 3.960 0.000 0.000 0.212 116 G HA3 -0.019 3.941 3.960 0.000 0.000 0.212 116 G C 1.452 176.305 174.900 -0.078 0.000 1.173 116 G CA 0.583 45.643 45.100 -0.067 0.000 0.779 116 G HN 0.494 nan 8.290 nan 0.000 0.540 117 S N -0.440 115.197 115.700 -0.104 0.000 2.478 117 S HA 0.309 4.779 4.470 0.000 0.000 0.222 117 S C 0.468 174.868 174.600 -0.333 0.000 1.008 117 S CA -0.446 57.606 58.200 -0.245 0.000 0.928 117 S CB -0.132 62.850 63.200 -0.364 0.000 0.781 117 S HN 0.027 nan 8.310 nan 0.000 0.518 118 F N 3.276 123.168 119.950 -0.097 0.000 2.375 118 F HA 0.537 5.064 4.527 0.000 0.000 0.333 118 F C 0.830 176.563 175.800 -0.111 0.000 1.104 118 F CA -0.633 57.314 58.000 -0.089 0.000 1.149 118 F CB 1.380 40.335 39.000 -0.075 0.000 1.190 118 F HN 0.137 nan 8.300 nan 0.000 0.533 119 S N 1.212 116.984 115.700 0.120 0.000 2.566 119 S HA 0.462 4.932 4.470 0.000 0.000 0.324 119 S C 0.186 174.798 174.600 0.020 0.000 1.081 119 S CA -0.797 57.422 58.200 0.033 0.000 1.105 119 S CB 0.992 64.200 63.200 0.013 0.000 0.981 119 S HN 0.358 nan 8.310 nan 0.000 0.464 120 V N 2.974 122.865 119.914 -0.038 0.000 2.244 120 V HA -0.148 3.972 4.120 0.000 0.000 0.244 120 V C 2.234 178.178 176.094 -0.249 0.000 1.042 120 V CA 1.972 64.200 62.300 -0.121 0.000 1.006 120 V CB -1.245 30.495 31.823 -0.138 0.000 0.641 120 V HN 0.893 nan 8.190 nan 0.000 0.446 121 E N 0.941 121.028 120.200 -0.189 0.000 2.492 121 E HA -0.221 4.129 4.350 0.000 0.000 0.204 121 E C 1.267 177.884 176.600 0.028 0.000 1.073 121 E CA 1.352 57.675 56.400 -0.128 0.000 0.887 121 E CB -0.561 29.264 29.700 0.207 0.000 0.813 121 E HN 0.645 nan 8.360 nan 0.000 0.562 122 D N -0.579 119.807 120.400 -0.022 0.000 2.271 122 D HA 0.025 4.665 4.640 0.000 0.000 0.206 122 D C 1.010 177.343 176.300 0.054 0.000 0.967 122 D CA 0.249 54.279 54.000 0.052 0.000 0.867 122 D CB 0.060 40.882 40.800 0.036 0.000 0.960 122 D HN 0.096 nan 8.370 nan 0.000 0.509 123 L N -0.058 121.148 121.223 -0.029 0.000 2.456 123 L HA -0.027 4.313 4.340 0.000 0.000 0.224 123 L C 1.408 178.296 176.870 0.031 0.000 1.148 123 L CA 0.732 55.594 54.840 0.036 0.000 0.825 123 L CB -0.551 41.498 42.059 -0.016 0.000 0.937 123 L HN -0.000 nan 8.230 nan 0.000 0.450 124 F N -0.241 119.751 119.950 0.069 0.000 2.216 124 F HA -0.095 4.432 4.527 0.000 0.000 0.300 124 F C 2.289 178.117 175.800 0.046 0.000 1.085 124 F CA 1.355 59.383 58.000 0.047 0.000 1.326 124 F CB -0.930 38.090 39.000 0.034 0.000 1.027 124 F HN 0.129 nan 8.300 nan 0.000 0.497 125 G N -1.482 107.459 108.800 0.235 0.000 2.784 125 G HA2 0.384 4.344 3.960 0.000 0.000 0.208 125 G HA3 0.384 4.344 3.960 0.000 0.000 0.208 125 G C 0.778 175.747 174.900 0.116 0.000 1.120 125 G CA 0.454 45.643 45.100 0.148 0.000 0.774 125 G HN 0.419 nan 8.290 nan 0.000 0.528 126 A N 0.425 123.324 122.820 0.131 0.000 2.346 126 A HA 0.425 4.745 4.320 0.000 0.000 0.255 126 A C 0.186 177.862 177.584 0.153 0.000 1.113 126 A CA -0.276 51.843 52.037 0.137 0.000 0.798 126 A CB 0.153 19.264 19.000 0.186 0.000 1.073 126 A HN 0.189 nan 8.150 nan 0.000 0.502 127 N N 0.337 119.130 118.700 0.156 0.000 2.420 127 N HA 0.224 4.964 4.740 0.000 0.000 0.249 127 N C 0.060 175.662 175.510 0.154 0.000 1.033 127 N CA -0.076 53.044 53.050 0.116 0.000 0.944 127 N CB 0.545 39.067 38.487 0.058 0.000 1.113 127 N HN 0.524 nan 8.380 nan 0.000 0.502 128 L N 2.782 124.043 121.223 0.065 0.000 2.762 128 L HA 0.096 4.436 4.340 0.000 0.000 0.250 128 L C 0.505 177.387 176.870 0.020 0.000 1.160 128 L CA 0.287 55.092 54.840 -0.058 0.000 0.951 128 L CB -0.287 41.727 42.059 -0.075 0.000 1.148 128 L HN 0.383 nan 8.230 nan 0.000 0.424 129 N N -0.459 118.263 118.700 0.036 0.000 2.466 129 N HA 0.076 4.816 4.740 0.000 0.000 0.272 129 N C 1.142 176.606 175.510 -0.076 0.000 1.455 129 N CA -0.076 52.976 53.050 0.003 0.000 0.875 129 N CB 0.516 38.978 38.487 -0.042 0.000 1.372 129 N HN 0.218 nan 8.380 nan 0.000 0.492 130 R N 0.044 120.466 120.500 -0.131 0.000 2.241 130 R HA -0.048 4.292 4.340 0.000 0.000 0.224 130 R C -0.360 175.561 176.300 -0.631 0.000 1.101 130 R CA 1.380 57.228 56.100 -0.421 0.000 0.995 130 R CB 0.200 30.155 30.300 -0.575 0.000 0.870 130 R HN 0.088 nan 8.270 nan 0.000 0.463 131 Y N 0.000 120.380 120.300 0.134 0.000 2.660 131 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 131 Y CA 0.000 58.155 58.100 0.092 0.000 1.940 131 Y CB 0.000 38.559 38.460 0.165 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758