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 2x6g_1_J DATA FIRST_RESID 5 DATA SEQUENCE ADTPTAccFS YTSRQIPQNF IAAYFETSSQ cSKPGVIFLT KRSRQVcADP DATA SEQUENCE SEEWVQKYVS DLELS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.578 177.584 -0.010 0.000 1.274 5 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 5 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 6 D N 1.653 122.047 120.400 -0.010 0.000 2.342 6 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 6 D C 0.686 176.979 176.300 -0.012 0.000 1.101 6 D CA 0.971 54.966 54.000 -0.009 0.000 0.837 6 D CB -0.695 40.100 40.800 -0.008 0.000 0.938 6 D HN 0.401 nan 8.370 nan 0.000 0.508 7 T N -1.984 112.561 114.554 -0.017 0.000 2.909 7 T HA 0.579 4.929 4.350 -0.000 0.000 0.286 7 T C -2.246 172.440 174.700 -0.023 0.000 1.002 7 T CA -1.526 60.561 62.100 -0.022 0.000 1.074 7 T CB 1.170 70.021 68.868 -0.028 0.000 0.984 7 T HN -0.199 nan 8.240 nan 0.000 0.495 8 P HA 0.318 nan 4.420 nan 0.000 0.272 8 P C -0.296 176.984 177.300 -0.034 0.000 1.230 8 P CA -0.376 62.711 63.100 -0.022 0.000 0.788 8 P CB 0.401 32.089 31.700 -0.021 0.000 0.949 9 T N -1.083 113.453 114.554 -0.030 0.000 2.829 9 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 9 T C -0.469 174.200 174.700 -0.052 0.000 0.999 9 T CA -0.889 61.185 62.100 -0.045 0.000 0.983 9 T CB 0.786 69.631 68.868 -0.039 0.000 0.968 9 T HN 0.408 nan 8.240 nan 0.000 0.446 10 A N 3.069 125.844 122.820 -0.075 0.000 2.404 10 A HA 0.586 4.906 4.320 -0.000 0.000 0.273 10 A C 0.286 177.809 177.584 -0.101 0.000 1.144 10 A CA -0.589 51.400 52.037 -0.081 0.000 0.806 10 A CB -0.775 18.163 19.000 -0.103 0.000 1.080 10 A HN 1.018 nan 8.150 nan 0.000 0.509 11 c N 1.429 119.947 118.600 -0.137 0.000 2.707 11 c HA 0.623 5.193 4.570 -0.000 0.000 0.313 11 c C 0.088 173.959 174.090 -0.364 0.000 1.209 11 c CA -0.720 55.440 56.329 -0.282 0.000 1.635 11 c CB 1.034 43.295 42.510 -0.416 0.000 2.206 11 c HN 0.868 nan 8.230 nan 0.000 0.485 12 c N 1.548 119.895 118.600 -0.420 0.000 2.329 12 c HA 0.556 5.126 4.570 -0.000 0.000 0.329 12 c C 0.392 174.117 174.090 -0.609 0.000 1.275 12 c CA -0.267 55.842 56.329 -0.366 0.000 1.726 12 c CB -0.403 42.001 42.510 -0.177 0.000 2.291 12 c HN 0.922 nan 8.230 nan 0.000 0.514 13 F N 1.324 121.159 119.950 -0.191 0.000 2.706 13 F HA 0.221 4.748 4.527 -0.000 0.000 0.313 13 F C 1.242 176.874 175.800 -0.280 0.000 1.096 13 F CA 0.065 57.948 58.000 -0.195 0.000 1.219 13 F CB 0.156 39.094 39.000 -0.103 0.000 1.051 13 F HN 0.654 nan 8.300 nan 0.000 0.568 14 S N -1.569 113.975 115.700 -0.260 0.000 2.565 14 S HA 0.675 5.145 4.470 -0.000 0.000 0.269 14 S C -1.417 172.926 174.600 -0.428 0.000 1.153 14 S CA -0.739 57.269 58.200 -0.320 0.000 0.835 14 S CB 1.521 64.682 63.200 -0.065 0.000 1.122 14 S HN 0.031 nan 8.310 nan 0.000 0.462 15 Y N 0.141 120.497 120.300 0.093 0.000 2.509 15 Y HA 0.659 5.209 4.550 0.000 0.000 0.341 15 Y C 1.109 177.093 175.900 0.139 0.000 1.038 15 Y CA -0.981 57.187 58.100 0.113 0.000 1.089 15 Y CB 1.593 40.117 38.460 0.106 0.000 1.241 15 Y HN 0.779 nan 8.280 nan 0.000 0.468 16 T N 0.498 115.260 114.554 0.348 0.000 2.932 16 T HA 0.064 4.414 4.350 -0.000 0.000 0.312 16 T C 1.088 175.949 174.700 0.267 0.000 1.071 16 T CA 0.461 62.725 62.100 0.273 0.000 1.128 16 T CB 0.375 69.418 68.868 0.292 0.000 0.984 16 T HN 0.873 nan 8.240 nan 0.000 0.549 17 S N 4.042 119.838 115.700 0.161 0.000 2.475 17 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 17 S C 0.784 175.398 174.600 0.022 0.000 1.042 17 S CA -0.323 57.946 58.200 0.114 0.000 0.935 17 S CB 0.216 63.463 63.200 0.078 0.000 0.801 17 S HN 0.566 nan 8.310 nan 0.000 0.509 18 R N 2.574 123.055 120.500 -0.032 0.000 2.297 18 R HA 0.300 4.640 4.340 -0.000 0.000 0.308 18 R C -0.156 175.895 176.300 -0.414 0.000 1.029 18 R CA -0.225 55.772 56.100 -0.172 0.000 0.929 18 R CB 0.772 31.009 30.300 -0.104 0.000 1.046 18 R HN 0.533 nan 8.270 nan 0.000 0.461 19 Q N 3.058 122.383 119.800 -0.791 0.000 2.263 19 Q HA -0.002 4.338 4.340 -0.000 0.000 0.289 19 Q C -0.352 175.206 176.000 -0.737 0.000 1.061 19 Q CA 0.210 55.123 55.803 -1.483 0.000 0.927 19 Q CB 0.347 28.313 28.738 -1.287 0.000 1.154 19 Q HN 0.445 nan 8.270 nan 0.000 0.378 20 I N 7.410 127.626 120.570 -0.591 0.000 2.556 20 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 20 I C -1.901 174.210 176.117 -0.011 0.000 1.114 20 I CA -2.143 59.109 61.300 -0.079 0.000 1.418 20 I CB 0.454 38.539 38.000 0.141 0.000 1.394 20 I HN 0.547 nan 8.210 nan 0.000 0.552 21 P HA -0.044 nan 4.420 nan 0.000 0.260 21 P C 0.383 177.482 177.300 -0.334 0.000 1.185 21 P CA 0.122 63.022 63.100 -0.334 0.000 0.763 21 P CB 0.431 31.660 31.700 -0.786 0.000 0.776 22 Q N 2.430 122.061 119.800 -0.283 0.000 2.173 22 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 22 Q C 1.037 176.828 176.000 -0.348 0.000 0.989 22 Q CA 1.593 57.107 55.803 -0.481 0.000 0.872 22 Q CB -0.183 28.225 28.738 -0.549 0.000 0.909 22 Q HN 0.507 nan 8.270 nan 0.000 0.420 23 N N -0.303 118.193 118.700 -0.340 0.000 2.512 23 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 23 N C 1.105 176.619 175.510 0.007 0.000 1.073 23 N CA 0.733 53.666 53.050 -0.195 0.000 0.911 23 N CB -0.195 38.179 38.487 -0.188 0.000 0.964 23 N HN 0.336 nan 8.380 nan 0.000 0.447 24 F N 0.520 120.446 119.950 -0.039 0.000 2.710 24 F HA 0.136 4.663 4.527 0.000 0.000 0.298 24 F C 0.670 176.478 175.800 0.014 0.000 1.137 24 F CA -0.336 57.663 58.000 -0.002 0.000 1.444 24 F CB 0.285 39.295 39.000 0.017 0.000 1.111 24 F HN -0.121 nan 8.300 nan 0.000 0.580 25 I N 1.355 122.006 120.570 0.136 0.000 2.505 25 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 25 I C 1.123 177.306 176.117 0.109 0.000 1.104 25 I CA 0.184 61.547 61.300 0.106 0.000 1.387 25 I CB 0.371 38.360 38.000 -0.019 0.000 1.404 25 I HN 0.028 nan 8.210 nan 0.000 0.528 26 A N 5.717 128.625 122.820 0.147 0.000 1.956 26 A HA 0.631 4.951 4.320 -0.000 0.000 0.212 26 A C 0.941 178.586 177.584 0.102 0.000 1.188 26 A CA 0.909 53.015 52.037 0.115 0.000 0.675 26 A CB 0.252 19.324 19.000 0.119 0.000 0.845 26 A HN 0.818 nan 8.150 nan 0.000 0.455 27 A N -1.959 120.936 122.820 0.125 0.000 2.567 27 A HA 0.563 4.883 4.320 -0.000 0.000 0.291 27 A C -1.174 176.390 177.584 -0.033 0.000 1.048 27 A CA -0.298 51.738 52.037 -0.002 0.000 0.661 27 A CB 0.054 18.933 19.000 -0.201 0.000 1.288 27 A HN 1.249 nan 8.150 nan 0.000 0.424 28 Y N -1.376 118.639 120.300 -0.475 0.000 2.602 28 Y HA 0.926 5.476 4.550 -0.000 0.000 0.342 28 Y C -1.362 173.921 175.900 -1.028 0.000 1.029 28 Y CA -2.744 55.009 58.100 -0.578 0.000 1.080 28 Y CB 1.060 39.304 38.460 -0.359 0.000 1.284 28 Y HN 0.563 nan 8.280 nan 0.000 0.485 29 F N 0.586 120.389 119.950 -0.246 0.000 2.573 29 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 29 F C -0.332 175.381 175.800 -0.145 0.000 1.148 29 F CA -1.129 56.696 58.000 -0.291 0.000 0.940 29 F CB 1.958 40.848 39.000 -0.183 0.000 1.214 29 F HN 0.423 nan 8.300 nan 0.000 0.448 30 E N 2.174 122.397 120.200 0.038 0.000 2.316 30 E HA 0.181 4.531 4.350 -0.000 0.000 0.275 30 E C 0.088 176.702 176.600 0.023 0.000 1.029 30 E CA -0.050 56.372 56.400 0.036 0.000 0.871 30 E CB 1.494 31.220 29.700 0.043 0.000 1.022 30 E HN 0.730 nan 8.360 nan 0.000 0.418 31 T N 0.043 114.597 114.554 -0.000 0.000 2.828 31 T HA 0.106 4.456 4.350 -0.000 0.000 0.290 31 T C 0.703 175.387 174.700 -0.027 0.000 1.019 31 T CA -0.758 61.328 62.100 -0.023 0.000 1.031 31 T CB 1.271 70.110 68.868 -0.047 0.000 1.001 31 T HN 0.246 nan 8.240 nan 0.000 0.531 32 S N 0.417 116.094 115.700 -0.038 0.000 2.560 32 S HA 0.130 4.600 4.470 -0.000 0.000 0.284 32 S C 1.689 176.270 174.600 -0.031 0.000 1.327 32 S CA -0.181 58.000 58.200 -0.032 0.000 1.055 32 S CB 0.021 63.200 63.200 -0.035 0.000 0.868 32 S HN 0.969 nan 8.310 nan 0.000 0.506 33 S N 3.754 119.442 115.700 -0.020 0.000 2.469 33 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 33 S C 1.514 176.105 174.600 -0.015 0.000 0.998 33 S CA 0.849 59.039 58.200 -0.016 0.000 0.957 33 S CB -0.420 62.774 63.200 -0.010 0.000 0.764 33 S HN 0.849 nan 8.310 nan 0.000 0.514 34 Q N 0.193 119.983 119.800 -0.017 0.000 2.170 34 Q HA -0.018 4.322 4.340 -0.000 0.000 0.203 34 Q C 0.822 176.813 176.000 -0.015 0.000 0.976 34 Q CA 0.734 56.530 55.803 -0.012 0.000 0.858 34 Q CB -0.525 28.206 28.738 -0.011 0.000 0.907 34 Q HN 0.594 nan 8.270 nan 0.000 0.433 35 c N 0.718 119.293 118.600 -0.040 0.000 2.727 35 c HA -0.023 4.547 4.570 -0.000 0.000 0.401 35 c C 2.276 176.337 174.090 -0.048 0.000 1.294 35 c CA 0.192 56.476 56.329 -0.076 0.000 2.134 35 c CB 0.646 43.070 42.510 -0.143 0.000 2.724 35 c HN 0.562 nan 8.230 nan 0.000 0.677 36 S N 0.576 116.250 115.700 -0.043 0.000 2.436 36 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 36 S C 0.284 174.889 174.600 0.008 0.000 1.014 36 S CA 0.782 58.998 58.200 0.026 0.000 0.950 36 S CB -0.040 63.246 63.200 0.144 0.000 0.784 36 S HN 0.796 nan 8.310 nan 0.000 0.504 37 K N 1.501 121.866 120.400 -0.058 0.000 2.328 37 K HA 0.614 4.934 4.320 -0.000 0.000 0.246 37 K C -3.112 173.491 176.600 0.005 0.000 0.955 37 K CA -2.485 53.803 56.287 0.001 0.000 0.817 37 K CB 1.520 34.025 32.500 0.008 0.000 1.208 37 K HN -0.004 nan 8.250 nan 0.000 0.432 38 P HA 0.228 nan 4.420 nan 0.000 0.272 38 P C -0.800 176.560 177.300 0.100 0.000 1.223 38 P CA -0.461 62.661 63.100 0.037 0.000 0.784 38 P CB 0.905 32.608 31.700 0.006 0.000 0.923 39 G N -0.309 108.513 108.800 0.037 0.000 2.742 39 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 39 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 39 G C -2.018 172.866 174.900 -0.027 0.000 1.436 39 G CA -0.445 44.698 45.100 0.072 0.000 0.928 39 G HN 0.347 nan 8.290 nan 0.000 0.520 40 V N 2.256 122.127 119.914 -0.071 0.000 2.447 40 V HA 0.394 4.514 4.120 -0.000 0.000 0.292 40 V C -0.183 175.781 176.094 -0.217 0.000 1.021 40 V CA -0.513 61.662 62.300 -0.208 0.000 0.850 40 V CB 1.332 32.903 31.823 -0.420 0.000 1.005 40 V HN 0.661 nan 8.190 nan 0.000 0.426 41 I N 5.387 125.903 120.570 -0.089 0.000 2.325 41 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 41 I C -0.559 175.558 176.117 0.000 0.000 1.019 41 I CA 0.004 61.331 61.300 0.045 0.000 1.302 41 I CB 0.703 38.820 38.000 0.195 0.000 1.401 41 I HN 0.375 nan 8.210 nan 0.000 0.485 42 F N 6.559 126.649 119.950 0.233 0.000 2.404 42 F HA 0.412 4.939 4.527 -0.000 0.000 0.339 42 F C 0.019 175.965 175.800 0.244 0.000 1.105 42 F CA -0.666 57.464 58.000 0.217 0.000 1.087 42 F CB 1.307 40.450 39.000 0.240 0.000 1.143 42 F HN 0.254 nan 8.300 nan 0.000 0.491 43 L N 3.494 124.966 121.223 0.416 0.000 2.307 43 L HA 0.634 4.974 4.340 -0.000 0.000 0.282 43 L C 0.164 177.199 176.870 0.275 0.000 1.051 43 L CA -0.041 55.008 54.840 0.348 0.000 0.804 43 L CB 1.368 43.665 42.059 0.397 0.000 1.197 43 L HN 0.737 nan 8.230 nan 0.000 0.431 44 T N 0.384 115.067 114.554 0.215 0.000 2.952 44 T HA 0.396 4.746 4.350 -0.000 0.000 0.286 44 T C 0.911 175.682 174.700 0.118 0.000 1.024 44 T CA -0.622 61.582 62.100 0.173 0.000 1.029 44 T CB 1.238 70.189 68.868 0.139 0.000 1.094 44 T HN 0.673 nan 8.240 nan 0.000 0.515 45 K N -0.095 120.368 120.400 0.104 0.000 2.281 45 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 45 K C 2.144 178.762 176.600 0.031 0.000 1.046 45 K CA 1.107 57.437 56.287 0.071 0.000 0.938 45 K CB -0.074 32.474 32.500 0.081 0.000 0.737 45 K HN 0.451 nan 8.250 nan 0.000 0.458 46 R N -0.248 120.251 120.500 -0.003 0.000 2.320 46 R HA 0.110 4.450 4.340 -0.000 0.000 0.211 46 R C 0.007 176.311 176.300 0.007 0.000 0.931 46 R CA 0.279 56.363 56.100 -0.028 0.000 1.071 46 R CB 0.282 30.526 30.300 -0.093 0.000 1.025 46 R HN 0.025 nan 8.270 nan 0.000 0.495 47 S N 0.155 115.880 115.700 0.041 0.000 3.315 47 S HA -0.147 4.323 4.470 -0.000 0.000 0.283 47 S C -0.086 174.553 174.600 0.065 0.000 1.279 47 S CA 0.724 58.958 58.200 0.057 0.000 0.984 47 S CB -0.855 62.367 63.200 0.037 0.000 1.184 47 S HN 0.446 nan 8.310 nan 0.000 0.653 48 R N 0.847 121.391 120.500 0.072 0.000 2.459 48 R HA 0.486 4.826 4.340 -0.000 0.000 0.281 48 R C 0.172 176.556 176.300 0.140 0.000 1.050 48 R CA -0.166 55.986 56.100 0.086 0.000 1.055 48 R CB 0.563 30.904 30.300 0.068 0.000 1.045 48 R HN 0.372 nan 8.270 nan 0.000 0.495 49 Q N 1.411 121.292 119.800 0.136 0.000 2.333 49 Q HA 0.477 4.817 4.340 -0.000 0.000 0.267 49 Q C -1.262 174.846 176.000 0.180 0.000 1.012 49 Q CA -0.777 55.132 55.803 0.176 0.000 0.824 49 Q CB 2.738 31.552 28.738 0.128 0.000 1.290 49 Q HN 0.273 nan 8.270 nan 0.000 0.449 50 V N 1.165 121.225 119.914 0.243 0.000 2.686 50 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 50 V C -0.390 175.867 176.094 0.271 0.000 1.065 50 V CA -1.005 61.446 62.300 0.251 0.000 0.894 50 V CB 1.834 33.840 31.823 0.305 0.000 1.004 50 V HN 0.911 nan 8.190 nan 0.000 0.424 51 c N 3.867 122.597 118.600 0.217 0.000 2.593 51 c HA 0.789 5.359 4.570 -0.000 0.000 0.409 51 c C 0.847 175.148 174.090 0.352 0.000 1.304 51 c CA -0.067 56.396 56.329 0.223 0.000 2.007 51 c CB -0.120 42.469 42.510 0.132 0.000 2.614 51 c HN 1.069 nan 8.230 nan 0.000 0.585 52 A N 2.400 125.402 122.820 0.305 0.000 2.414 52 A HA 0.586 4.906 4.320 -0.000 0.000 0.306 52 A C -0.840 176.682 177.584 -0.104 0.000 1.054 52 A CA -0.365 51.804 52.037 0.220 0.000 0.724 52 A CB 0.810 19.911 19.000 0.168 0.000 1.267 52 A HN 0.789 nan 8.150 nan 0.000 0.418 53 D N 2.425 122.539 120.400 -0.477 0.000 2.401 53 D HA 0.276 4.916 4.640 -0.000 0.000 0.254 53 D C -1.549 174.437 176.300 -0.524 0.000 1.192 53 D CA -1.505 51.921 54.000 -0.958 0.000 0.885 53 D CB 1.245 41.517 40.800 -0.880 0.000 1.147 53 D HN 0.121 nan 8.370 nan 0.000 0.478 54 P HA -0.123 nan 4.420 nan 0.000 0.218 54 P C 0.992 178.137 177.300 -0.257 0.000 1.148 54 P CA 1.071 63.997 63.100 -0.290 0.000 0.822 54 P CB 0.086 31.668 31.700 -0.197 0.000 0.784 55 S N -1.991 113.564 115.700 -0.241 0.000 2.607 55 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 55 S C 0.587 175.090 174.600 -0.161 0.000 0.969 55 S CA 0.026 58.125 58.200 -0.168 0.000 0.927 55 S CB -0.834 62.291 63.200 -0.126 0.000 0.772 55 S HN 0.182 nan 8.310 nan 0.000 0.533 56 E N 1.055 121.116 120.200 -0.231 0.000 2.249 56 E HA 0.240 4.589 4.350 -0.000 0.000 0.280 56 E C 0.194 176.642 176.600 -0.254 0.000 1.016 56 E CA -0.442 55.844 56.400 -0.190 0.000 0.830 56 E CB 0.953 30.564 29.700 -0.147 0.000 1.081 56 E HN 0.256 nan 8.360 nan 0.000 0.395 57 E N 2.891 123.040 120.200 -0.086 0.000 2.106 57 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 57 E C 1.689 178.257 176.600 -0.053 0.000 0.984 57 E CA 1.175 57.544 56.400 -0.052 0.000 0.806 57 E CB -0.231 29.483 29.700 0.022 0.000 0.750 57 E HN 0.724 nan 8.360 nan 0.000 0.458 58 W N 1.120 122.339 121.300 -0.135 0.000 2.363 58 W HA -0.109 4.551 4.660 -0.000 0.000 0.296 58 W C 1.476 177.789 176.519 -0.343 0.000 1.212 58 W CA 0.765 57.956 57.345 -0.257 0.000 1.260 58 W CB -1.199 28.032 29.460 -0.381 0.000 1.131 58 W HN -0.088 nan 8.180 nan 0.000 0.530 59 V N 2.448 121.668 119.914 -1.158 0.000 2.233 59 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 59 V C 2.867 178.789 176.094 -0.288 0.000 1.050 59 V CA 2.790 64.558 62.300 -0.887 0.000 1.010 59 V CB -1.373 29.913 31.823 -0.895 0.000 0.637 59 V HN 0.178 nan 8.190 nan 0.000 0.444 60 Q N -0.254 119.388 119.800 -0.262 0.000 2.112 60 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 60 Q C 2.463 178.425 176.000 -0.063 0.000 0.987 60 Q CA 1.617 57.331 55.803 -0.149 0.000 0.858 60 Q CB -0.341 28.321 28.738 -0.127 0.000 0.905 60 Q HN 0.407 nan 8.270 nan 0.000 0.420 61 K N 0.794 121.191 120.400 -0.006 0.000 2.009 61 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 61 K C 1.885 178.604 176.600 0.198 0.000 1.049 61 K CA 1.627 57.974 56.287 0.101 0.000 0.929 61 K CB -0.488 32.114 32.500 0.171 0.000 0.714 61 K HN 0.413 nan 8.250 nan 0.000 0.440 62 Y N 0.356 120.646 120.300 -0.017 0.000 2.224 62 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 62 Y C 2.437 178.307 175.900 -0.049 0.000 1.146 62 Y CA 0.569 58.659 58.100 -0.016 0.000 1.182 62 Y CB -0.018 38.406 38.460 -0.060 0.000 0.983 62 Y HN -0.171 nan 8.280 nan 0.000 0.524 63 V N -0.935 119.004 119.914 0.041 0.000 2.287 63 V HA -0.342 3.777 4.120 -0.000 0.000 0.248 63 V C 2.451 178.364 176.094 -0.302 0.000 1.053 63 V CA 2.094 64.167 62.300 -0.378 0.000 1.027 63 V CB -0.811 30.706 31.823 -0.509 0.000 0.646 63 V HN 0.361 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