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 2opk_1_D DATA FIRST_RESID 2 DATA SEQUENCE DPKHGNLFAD VPVGAPDEIF QPLLERKGLK IERIISNGQA SPPGFWYDSP DATA SEQUENCE QDEWVXVVSG SAGIECEGDT APRVXRPGDW LHVPAHCRHR VAWTDGGEPT DATA SEQUENCE VWLAVHCDAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.803 40.800 0.004 0.000 0.688 3 P HA 0.541 nan 4.420 nan 0.000 0.275 3 P C -0.959 176.353 177.300 0.020 0.000 1.228 3 P CA -0.281 62.831 63.100 0.020 0.000 0.786 3 P CB 0.815 32.536 31.700 0.034 0.000 0.927 4 K N 1.860 122.263 120.400 0.005 0.000 2.378 4 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 4 K C -0.974 175.615 176.600 -0.018 0.000 0.931 4 K CA -0.691 55.561 56.287 -0.058 0.000 0.794 4 K CB 1.060 33.518 32.500 -0.069 0.000 1.181 4 K HN 0.830 nan 8.250 nan 0.000 0.425 5 H N -0.077 118.992 119.070 -0.002 0.000 2.834 5 H HA 0.911 5.467 4.556 -0.000 0.000 0.369 5 H C -0.010 175.318 175.328 -0.001 0.000 1.174 5 H CA -0.972 55.074 56.048 -0.002 0.000 1.165 5 H CB 2.021 31.783 29.762 0.000 0.000 1.820 5 H HN 0.802 nan 8.280 nan 0.000 0.558 6 G N -0.131 108.761 108.800 0.153 0.000 2.554 6 G HA2 0.300 4.260 3.960 -0.000 0.000 0.306 6 G HA3 0.300 4.260 3.960 -0.000 0.000 0.306 6 G C -1.820 173.130 174.900 0.083 0.000 1.320 6 G CA -1.034 44.125 45.100 0.099 0.000 0.800 6 G HN 0.793 nan 8.290 nan 0.000 0.481 7 N N 0.160 118.886 118.700 0.044 0.000 2.454 7 N HA 0.240 4.980 4.740 -0.000 0.000 0.291 7 N C 0.878 176.350 175.510 -0.063 0.000 1.079 7 N CA -0.635 52.426 53.050 0.018 0.000 0.893 7 N CB 2.213 40.749 38.487 0.082 0.000 1.512 7 N HN 0.328 nan 8.380 nan 0.000 0.497 8 L N 2.165 123.254 121.223 -0.223 0.000 2.362 8 L HA -0.027 4.313 4.340 -0.000 0.000 0.219 8 L C 0.708 177.325 176.870 -0.422 0.000 1.134 8 L CA 1.118 55.737 54.840 -0.367 0.000 0.807 8 L CB -0.244 41.463 42.059 -0.586 0.000 0.927 8 L HN 0.481 nan 8.230 nan 0.000 0.447 9 F N -0.214 119.752 119.950 0.026 0.000 2.727 9 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 9 F C 1.406 177.218 175.800 0.020 0.000 1.097 9 F CA -0.555 57.456 58.000 0.019 0.000 1.330 9 F CB -0.475 38.533 39.000 0.014 0.000 1.084 9 F HN -0.128 nan 8.300 nan 0.000 0.578 10 A N -0.092 122.807 122.820 0.132 0.000 2.354 10 A HA 0.365 4.684 4.320 -0.000 0.000 0.269 10 A C 0.483 178.108 177.584 0.068 0.000 1.109 10 A CA -0.396 51.699 52.037 0.096 0.000 0.800 10 A CB -0.080 18.964 19.000 0.074 0.000 1.045 10 A HN 0.419 nan 8.150 nan 0.000 0.489 11 D N 0.374 120.811 120.400 0.062 0.000 2.689 11 D HA -0.129 4.511 4.640 -0.000 0.000 0.237 11 D C -0.440 175.889 176.300 0.047 0.000 1.148 11 D CA 0.966 54.994 54.000 0.047 0.000 0.656 11 D CB -1.655 39.166 40.800 0.036 0.000 1.050 11 D HN 0.268 nan 8.370 nan 0.000 0.426 12 V N 1.270 121.221 119.914 0.061 0.000 2.408 12 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 12 V C -1.561 174.562 176.094 0.048 0.000 1.047 12 V CA -1.051 61.285 62.300 0.061 0.000 0.937 12 V CB 0.972 32.848 31.823 0.089 0.000 0.999 12 V HN 0.003 nan 8.190 nan 0.000 0.472 13 P HA 0.201 nan 4.420 nan 0.000 0.268 13 P C -0.338 176.983 177.300 0.035 0.000 1.485 13 P CA -0.109 63.012 63.100 0.034 0.000 1.102 13 P CB 0.272 31.990 31.700 0.031 0.000 1.501 14 V N 2.783 122.718 119.914 0.035 0.000 2.637 14 V HA 0.314 4.434 4.120 -0.000 0.000 0.296 14 V C 1.680 177.792 176.094 0.029 0.000 1.046 14 V CA 1.223 63.543 62.300 0.033 0.000 1.066 14 V CB 0.181 32.021 31.823 0.029 0.000 0.968 14 V HN 0.919 nan 8.190 nan 0.000 0.483 15 G N 3.568 112.387 108.800 0.030 0.000 2.162 15 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.260 15 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.260 15 G C 0.455 175.372 174.900 0.028 0.000 0.976 15 G CA 0.167 45.283 45.100 0.028 0.000 0.655 15 G HN 1.577 nan 8.290 nan 0.000 0.533 16 A N 0.528 123.366 122.820 0.030 0.000 2.511 16 A HA 0.587 4.906 4.320 -0.000 0.000 0.242 16 A C 0.017 177.619 177.584 0.030 0.000 1.069 16 A CA 0.175 52.230 52.037 0.029 0.000 0.763 16 A CB 0.400 19.418 19.000 0.031 0.000 1.001 16 A HN 0.154 nan 8.150 nan 0.000 0.498 17 P HA -0.071 nan 4.420 nan 0.000 0.215 17 P C -0.006 177.311 177.300 0.029 0.000 1.153 17 P CA 1.312 64.427 63.100 0.025 0.000 0.853 17 P CB 0.192 31.904 31.700 0.019 0.000 0.788 18 D N -1.148 119.272 120.400 0.033 0.000 2.419 18 D HA 0.167 4.806 4.640 -0.000 0.000 0.234 18 D C -0.070 176.261 176.300 0.052 0.000 1.014 18 D CA -0.597 53.428 54.000 0.041 0.000 0.919 18 D CB 1.481 42.305 40.800 0.041 0.000 1.366 18 D HN 0.025 nan 8.370 nan 0.000 0.490 19 E N 0.525 120.764 120.200 0.064 0.000 2.415 19 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 19 E C -0.188 176.440 176.600 0.047 0.000 1.038 19 E CA 0.070 56.484 56.400 0.023 0.000 0.921 19 E CB 0.950 30.654 29.700 0.006 0.000 0.950 19 E HN 0.211 nan 8.360 nan 0.000 0.438 20 I N 3.304 123.827 120.570 -0.079 0.000 2.404 20 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 20 I C -0.480 175.535 176.117 -0.169 0.000 0.992 20 I CA -0.455 60.842 61.300 -0.004 0.000 1.149 20 I CB 0.601 38.602 38.000 0.003 0.000 1.315 20 I HN 0.363 nan 8.210 nan 0.000 0.446 21 F N 4.196 124.156 119.950 0.017 0.000 2.482 21 F HA 0.508 5.035 4.527 -0.000 0.000 0.331 21 F C 0.210 176.020 175.800 0.017 0.000 1.115 21 F CA -0.556 57.453 58.000 0.015 0.000 0.955 21 F CB 1.573 40.574 39.000 0.001 0.000 1.136 21 F HN 0.314 nan 8.300 nan 0.000 0.452 22 Q N 4.701 124.594 119.800 0.155 0.000 2.275 22 Q HA 0.326 4.666 4.340 -0.000 0.000 0.266 22 Q C -2.723 173.331 176.000 0.091 0.000 1.002 22 Q CA -2.250 53.614 55.803 0.100 0.000 0.761 22 Q CB 2.857 31.628 28.738 0.055 0.000 1.255 22 Q HN 0.239 nan 8.270 nan 0.000 0.446 23 P HA 0.069 nan 4.420 nan 0.000 0.276 23 P C -0.163 177.162 177.300 0.042 0.000 1.230 23 P CA 0.040 63.181 63.100 0.068 0.000 0.776 23 P CB 1.194 32.924 31.700 0.050 0.000 0.888 24 L N 1.742 122.989 121.223 0.040 0.000 2.388 24 L HA 0.276 4.616 4.340 -0.000 0.000 0.209 24 L C 0.749 177.626 176.870 0.011 0.000 1.061 24 L CA 0.453 55.304 54.840 0.018 0.000 0.834 24 L CB 0.004 42.072 42.059 0.016 0.000 1.029 24 L HN 0.269 nan 8.230 nan 0.000 0.473 25 L N 0.223 121.457 121.223 0.020 0.000 2.464 25 L HA 0.447 4.787 4.340 -0.000 0.000 0.266 25 L C -1.431 175.450 176.870 0.019 0.000 0.965 25 L CA -0.152 54.695 54.840 0.011 0.000 0.833 25 L CB 2.127 44.187 42.059 0.002 0.000 1.296 25 L HN 0.002 nan 8.230 nan 0.000 0.405 26 E N 5.253 125.460 120.200 0.012 0.000 2.216 26 E HA 0.628 4.978 4.350 -0.000 0.000 0.260 26 E C -1.037 175.566 176.600 0.005 0.000 0.880 26 E CA -0.901 55.507 56.400 0.012 0.000 0.765 26 E CB 1.882 31.587 29.700 0.009 0.000 1.174 26 E HN 0.337 nan 8.360 nan 0.000 0.417 27 R N 0.865 121.368 120.500 0.005 0.000 2.855 27 R HA 0.496 4.836 4.340 -0.000 0.000 0.266 27 R C -0.415 175.886 176.300 0.002 0.000 1.034 27 R CA -0.916 55.184 56.100 0.000 0.000 0.944 27 R CB 0.880 31.177 30.300 -0.004 0.000 1.219 27 R HN 0.472 nan 8.270 nan 0.000 0.474 28 K N 0.188 120.588 120.400 -0.000 0.000 2.453 28 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 28 K C 1.040 177.643 176.600 0.004 0.000 1.045 28 K CA 0.703 56.990 56.287 0.001 0.000 1.059 28 K CB -1.000 31.499 32.500 -0.001 0.000 0.901 28 K HN 0.889 nan 8.250 nan 0.000 0.475 29 G N 0.040 108.845 108.800 0.008 0.000 2.153 29 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.252 29 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.252 29 G C -0.042 174.872 174.900 0.024 0.000 0.994 29 G CA 0.558 45.667 45.100 0.015 0.000 0.698 29 G HN 1.665 nan 8.290 nan 0.000 0.521 30 L N -0.815 120.424 121.223 0.026 0.000 2.543 30 L HA 0.806 5.146 4.340 -0.000 0.000 0.265 30 L C -0.762 176.138 176.870 0.050 0.000 0.945 30 L CA -0.841 54.022 54.840 0.037 0.000 0.869 30 L CB 1.796 43.863 42.059 0.013 0.000 1.294 30 L HN 0.170 nan 8.230 nan 0.000 0.405 31 K N 5.457 125.916 120.400 0.097 0.000 2.443 31 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 31 K C -1.662 175.029 176.600 0.153 0.000 0.933 31 K CA -0.517 55.839 56.287 0.115 0.000 0.792 31 K CB 1.450 34.018 32.500 0.114 0.000 1.185 31 K HN 0.665 nan 8.250 nan 0.000 0.425 32 I N 4.441 125.073 120.570 0.103 0.000 2.378 32 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 32 I C -0.438 175.743 176.117 0.107 0.000 0.992 32 I CA -0.579 60.776 61.300 0.092 0.000 1.154 32 I CB 1.727 39.750 38.000 0.038 0.000 1.315 32 I HN 0.685 nan 8.210 nan 0.000 0.448 33 E N 6.271 126.552 120.200 0.135 0.000 2.367 33 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 33 E C -1.129 175.535 176.600 0.106 0.000 0.903 33 E CA -1.196 55.285 56.400 0.135 0.000 0.764 33 E CB 2.354 32.183 29.700 0.215 0.000 1.252 33 E HN 0.479 nan 8.360 nan 0.000 0.446 34 R N 2.568 123.110 120.500 0.070 0.000 2.349 34 R HA 0.467 4.807 4.340 -0.000 0.000 0.299 34 R C -0.821 175.471 176.300 -0.014 0.000 1.027 34 R CA -0.373 55.749 56.100 0.036 0.000 0.958 34 R CB 0.675 30.977 30.300 0.003 0.000 1.047 34 R HN 0.594 nan 8.270 nan 0.000 0.468 35 I N 5.273 125.823 120.570 -0.033 0.000 2.433 35 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 35 I C -0.494 175.630 176.117 0.011 0.000 1.001 35 I CA -0.984 60.166 61.300 -0.251 0.000 1.119 35 I CB 2.017 39.689 38.000 -0.547 0.000 1.289 35 I HN 0.432 nan 8.210 nan 0.000 0.438 36 I N 4.618 125.138 120.570 -0.083 0.000 2.382 36 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 36 I C -0.048 176.089 176.117 0.033 0.000 1.007 36 I CA -0.171 61.147 61.300 0.031 0.000 1.142 36 I CB 1.216 39.223 38.000 0.012 0.000 1.289 36 I HN 0.499 nan 8.210 nan 0.000 0.453 37 S N 6.150 121.938 115.700 0.146 0.000 2.651 37 S HA 0.513 4.983 4.470 -0.000 0.000 0.291 37 S C 0.317 174.978 174.600 0.102 0.000 1.141 37 S CA -0.744 57.542 58.200 0.143 0.000 1.027 37 S CB 1.671 65.044 63.200 0.287 0.000 1.043 37 S HN 0.518 nan 8.310 nan 0.000 0.530 38 N N 0.881 119.634 118.700 0.088 0.000 2.664 38 N HA 0.277 5.017 4.740 -0.000 0.000 0.287 38 N C 0.394 175.952 175.510 0.080 0.000 1.869 38 N CA 0.097 53.190 53.050 0.072 0.000 0.832 38 N CB 1.123 39.642 38.487 0.053 0.000 1.293 38 N HN 1.014 nan 8.380 nan 0.000 0.498 39 G N 0.937 109.801 108.800 0.107 0.000 2.175 39 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 39 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 39 G C 0.121 175.092 174.900 0.119 0.000 0.982 39 G CA -0.077 45.094 45.100 0.118 0.000 0.641 39 G HN 0.393 nan 8.290 nan 0.000 0.527 40 Q N 0.184 120.050 119.800 0.110 0.000 2.317 40 Q HA 0.797 5.137 4.340 -0.000 0.000 0.229 40 Q C 0.442 176.507 176.000 0.108 0.000 0.984 40 Q CA 0.674 56.529 55.803 0.088 0.000 0.911 40 Q CB 1.410 30.186 28.738 0.063 0.000 1.217 40 Q HN 1.180 nan 8.270 nan 0.000 0.501 41 A N 0.206 123.070 122.820 0.073 0.000 2.569 41 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 41 A C -0.853 176.729 177.584 -0.003 0.000 1.136 41 A CA -0.853 51.223 52.037 0.065 0.000 0.710 41 A CB 1.451 20.507 19.000 0.094 0.000 1.303 41 A HN 0.573 nan 8.150 nan 0.000 0.413 42 S N 2.373 118.056 115.700 -0.027 0.000 2.560 42 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 42 S C -2.129 172.409 174.600 -0.103 0.000 1.327 42 S CA -0.398 57.742 58.200 -0.101 0.000 1.055 42 S CB -0.019 63.143 63.200 -0.064 0.000 0.868 42 S HN 0.569 nan 8.310 nan 0.000 0.506 43 P HA 0.222 nan 4.420 nan 0.000 0.269 43 P C -2.720 174.553 177.300 -0.044 0.000 1.215 43 P CA -1.522 61.524 63.100 -0.089 0.000 0.780 43 P CB -0.836 30.792 31.700 -0.121 0.000 0.898 44 P HA -0.002 nan 4.420 nan 0.000 0.261 44 P C 1.118 178.424 177.300 0.009 0.000 1.173 44 P CA 1.550 64.641 63.100 -0.016 0.000 0.760 44 P CB -0.318 31.384 31.700 0.003 0.000 0.783 45 G N 2.267 111.067 108.800 -0.000 0.000 2.184 45 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 45 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 45 G C -0.030 174.909 174.900 0.065 0.000 0.975 45 G CA -0.247 44.898 45.100 0.076 0.000 0.642 45 G HN 0.550 nan 8.290 nan 0.000 0.536 46 F N 0.742 120.552 119.950 -0.233 0.000 2.404 46 F HA 0.666 5.193 4.527 -0.000 0.000 0.345 46 F C -0.140 175.351 175.800 -0.514 0.000 1.110 46 F CA -1.270 56.571 58.000 -0.265 0.000 1.130 46 F CB 0.525 39.345 39.000 -0.301 0.000 1.129 46 F HN 0.050 nan 8.300 nan 0.000 0.500 47 W N 5.595 126.251 121.300 -1.073 0.000 2.819 47 W HA 0.437 5.097 4.660 -0.000 0.000 0.337 47 W C -1.464 174.294 176.519 -1.268 0.000 1.077 47 W CA -0.746 56.066 57.345 -0.890 0.000 1.226 47 W CB 0.893 30.105 29.460 -0.412 0.000 1.419 47 W HN 0.314 nan 8.180 nan 0.000 0.502 48 Y N 2.209 122.148 120.300 -0.602 0.000 2.346 48 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 48 Y C 0.475 176.267 175.900 -0.179 0.000 1.178 48 Y CA 0.250 58.098 58.100 -0.420 0.000 1.331 48 Y CB 0.744 38.888 38.460 -0.526 0.000 1.253 48 Y HN 0.171 nan 8.280 nan 0.000 0.529 49 D N 1.335 121.794 120.400 0.098 0.000 2.319 49 D HA 0.140 4.780 4.640 -0.000 0.000 0.237 49 D C -1.348 175.013 176.300 0.102 0.000 1.353 49 D CA -0.215 53.852 54.000 0.112 0.000 0.992 49 D CB 1.022 41.867 40.800 0.075 0.000 1.368 49 D HN 0.377 nan 8.370 nan 0.000 0.564 50 S N 3.182 118.915 115.700 0.055 0.000 2.549 50 S HA 0.625 5.095 4.470 -0.000 0.000 0.297 50 S C -1.828 172.603 174.600 -0.282 0.000 1.115 50 S CA -1.513 56.671 58.200 -0.026 0.000 1.059 50 S CB 1.717 64.945 63.200 0.047 0.000 1.046 50 S HN 0.294 nan 8.310 nan 0.000 0.506 51 P HA 0.050 nan 4.420 nan 0.000 0.241 51 P C -0.160 177.033 177.300 -0.177 0.000 1.191 51 P CA 0.456 63.353 63.100 -0.338 0.000 0.771 51 P CB 0.213 31.892 31.700 -0.034 0.000 0.929 52 Q N 0.052 119.800 119.800 -0.087 0.000 2.226 52 Q HA 0.268 4.608 4.340 -0.000 0.000 0.256 52 Q C -0.484 175.529 176.000 0.022 0.000 0.962 52 Q CA -0.856 54.949 55.803 0.002 0.000 0.887 52 Q CB 0.996 29.774 28.738 0.066 0.000 1.282 52 Q HN -0.052 nan 8.270 nan 0.000 0.449 53 D N 1.393 121.833 120.400 0.067 0.000 2.357 53 D HA 0.113 4.753 4.640 -0.000 0.000 0.242 53 D C -0.683 175.685 176.300 0.114 0.000 1.153 53 D CA 0.297 54.359 54.000 0.104 0.000 0.918 53 D CB 0.732 41.667 40.800 0.225 0.000 1.181 53 D HN 0.331 nan 8.370 nan 0.000 0.435 54 E N 0.612 120.860 120.200 0.080 0.000 2.275 54 E HA 0.354 4.704 4.350 -0.000 0.000 0.270 54 E C -1.720 174.964 176.600 0.140 0.000 0.882 54 E CA -0.901 55.498 56.400 -0.002 0.000 0.758 54 E CB 1.289 30.913 29.700 -0.127 0.000 1.195 54 E HN 0.459 nan 8.360 nan 0.000 0.419 55 W N 6.280 127.555 121.300 -0.040 0.000 2.411 55 W HA 0.566 5.226 4.660 -0.000 0.000 0.317 55 W C -1.710 174.801 176.519 -0.012 0.000 1.030 55 W CA -0.456 56.912 57.345 0.039 0.000 1.239 55 W CB 1.202 30.648 29.460 -0.024 0.000 1.304 55 W HN 0.356 nan 8.180 nan 0.000 0.437 59 V N 1.963 121.813 119.914 -0.106 0.000 2.795 59 V HA 0.282 4.402 4.120 -0.000 0.000 0.243 59 V C 0.843 176.984 176.094 0.077 0.000 1.069 59 V CA 1.481 63.792 62.300 0.019 0.000 1.089 59 V CB 1.166 32.995 31.823 0.009 0.000 0.756 59 V HN 0.774 nan 8.190 nan 0.000 0.471 60 S N -2.031 113.675 115.700 0.010 0.000 2.556 60 S HA 0.629 5.099 4.470 -0.000 0.000 0.271 60 S C -0.064 174.481 174.600 -0.092 0.000 1.135 60 S CA 0.319 58.539 58.200 0.035 0.000 0.858 60 S CB 1.447 64.772 63.200 0.207 0.000 1.114 60 S HN 1.141 nan 8.310 nan 0.000 0.468 61 G N 2.064 110.823 108.800 -0.068 0.000 2.512 61 G HA2 0.073 4.033 3.960 -0.000 0.000 0.240 61 G HA3 0.073 4.033 3.960 -0.000 0.000 0.240 61 G C -0.271 174.563 174.900 -0.111 0.000 1.246 61 G CA 0.330 45.381 45.100 -0.081 0.000 0.919 61 G HN 2.220 nan 8.290 nan 0.000 0.577 62 S N -1.351 114.275 115.700 -0.123 0.000 2.552 62 S HA 0.983 5.453 4.470 -0.000 0.000 0.272 62 S C -0.478 173.982 174.600 -0.233 0.000 1.150 62 S CA 0.550 58.683 58.200 -0.111 0.000 0.849 62 S CB 1.309 64.583 63.200 0.123 0.000 1.113 62 S HN 2.760 nan 8.310 nan 0.000 0.458 63 A N 0.358 122.847 122.820 -0.550 0.000 2.599 63 A HA 0.963 5.283 4.320 -0.000 0.000 0.290 63 A C -0.300 176.422 177.584 -1.437 0.000 1.101 63 A CA -0.481 50.964 52.037 -0.987 0.000 0.674 63 A CB 0.948 19.688 19.000 -0.432 0.000 1.277 63 A HN 2.008 nan 8.150 nan 0.000 0.419 64 G N 0.211 107.958 108.800 -1.756 0.000 2.544 64 G HA2 0.594 4.554 3.960 -0.000 0.000 0.313 64 G HA3 0.594 4.554 3.960 -0.000 0.000 0.313 64 G C -0.958 173.696 174.900 -0.410 0.000 1.316 64 G CA -0.324 44.169 45.100 -1.011 0.000 0.944 64 G HN 0.611 nan 8.290 nan 0.000 0.489 65 I N 1.349 121.831 120.570 -0.147 0.000 2.404 65 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 65 I C -0.231 175.912 176.117 0.043 0.000 0.992 65 I CA -0.663 60.636 61.300 -0.001 0.000 1.149 65 I CB 2.427 40.464 38.000 0.063 0.000 1.315 65 I HN 0.452 nan 8.210 nan 0.000 0.446 66 E N 5.515 125.765 120.200 0.084 0.000 2.133 66 E HA 0.390 4.740 4.350 -0.000 0.000 0.274 66 E C -1.435 175.337 176.600 0.288 0.000 0.930 66 E CA -0.558 55.931 56.400 0.148 0.000 0.770 66 E CB 1.467 31.230 29.700 0.106 0.000 1.104 66 E HN 0.612 nan 8.360 nan 0.000 0.403 67 C N 3.629 123.088 119.300 0.265 0.000 2.370 67 C HA 0.278 4.738 4.460 -0.000 0.000 0.354 67 C C 0.355 175.515 174.990 0.283 0.000 1.218 67 C CA -0.598 58.599 59.018 0.299 0.000 2.154 67 C CB 0.771 28.595 27.740 0.140 0.000 2.391 67 C HN 0.810 nan 8.230 nan 0.000 0.540 68 E N 0.322 120.624 120.200 0.170 0.000 2.376 68 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 68 E C 1.120 177.694 176.600 -0.043 0.000 1.009 68 E CA 1.237 57.567 56.400 -0.117 0.000 0.902 68 E CB 0.184 29.573 29.700 -0.518 0.000 0.972 68 E HN 1.005 nan 8.360 nan 0.000 0.439 69 G N 3.998 112.784 108.800 -0.023 0.000 2.232 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 69 G C -0.199 174.724 174.900 0.038 0.000 0.996 69 G CA -0.025 45.075 45.100 -0.001 0.000 0.626 69 G HN 0.624 nan 8.290 nan 0.000 0.509 70 D N 0.875 121.320 120.400 0.075 0.000 2.443 70 D HA 0.508 5.147 4.640 -0.000 0.000 0.239 70 D C 1.710 178.058 176.300 0.080 0.000 1.136 70 D CA 0.998 55.045 54.000 0.078 0.000 0.879 70 D CB 0.925 41.788 40.800 0.105 0.000 1.195 70 D HN 0.446 nan 8.370 nan 0.000 0.443 71 T N -0.233 114.358 114.554 0.061 0.000 2.995 71 T HA 0.350 4.700 4.350 -0.000 0.000 0.269 71 T C 0.648 175.391 174.700 0.072 0.000 1.091 71 T CA 1.298 63.433 62.100 0.059 0.000 1.128 71 T CB 0.146 69.039 68.868 0.042 0.000 0.891 71 T HN 0.548 nan 8.240 nan 0.000 0.492 72 A N 0.247 123.116 122.820 0.081 0.000 2.605 72 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 72 A C -3.154 174.493 177.584 0.105 0.000 1.062 72 A CA -1.317 50.776 52.037 0.094 0.000 0.682 72 A CB 0.527 19.576 19.000 0.081 0.000 1.278 72 A HN 0.034 nan 8.150 nan 0.000 0.410 73 P HA 0.264 nan 4.420 nan 0.000 0.267 73 P C -0.724 176.633 177.300 0.095 0.000 1.200 73 P CA 0.052 63.223 63.100 0.119 0.000 0.772 73 P CB 0.344 32.148 31.700 0.173 0.000 0.855 74 R N 1.566 122.092 120.500 0.043 0.000 2.265 74 R HA 0.336 4.676 4.340 -0.000 0.000 0.314 74 R C 0.013 176.308 176.300 -0.008 0.000 1.053 74 R CA -0.789 55.318 56.100 0.013 0.000 0.931 74 R CB 0.340 30.624 30.300 -0.025 0.000 1.024 74 R HN 0.254 nan 8.270 nan 0.000 0.457 78 P HA -0.046 nan 4.420 nan 0.000 0.260 78 P C 0.619 177.926 177.300 0.011 0.000 1.172 78 P CA 1.901 64.986 63.100 -0.025 0.000 0.760 78 P CB 0.232 31.933 31.700 0.001 0.000 0.773 79 G N 2.353 111.177 108.800 0.040 0.000 2.234 79 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 79 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 79 G C -0.058 174.921 174.900 0.132 0.000 0.997 79 G CA -0.384 44.780 45.100 0.106 0.000 0.623 79 G HN 0.499 nan 8.290 nan 0.000 0.514 80 D N 1.461 121.873 120.400 0.019 0.000 2.390 80 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 80 D C 0.832 177.110 176.300 -0.037 0.000 1.144 80 D CA 0.372 54.333 54.000 -0.066 0.000 0.880 80 D CB 0.293 41.017 40.800 -0.126 0.000 1.182 80 D HN 0.577 nan 8.370 nan 0.000 0.451 81 W N 2.376 123.553 121.300 -0.206 0.000 2.882 81 W HA 0.669 5.329 4.660 -0.000 0.000 0.345 81 W C -1.832 174.458 176.519 -0.382 0.000 1.125 81 W CA -1.216 55.858 57.345 -0.453 0.000 1.167 81 W CB 0.872 29.912 29.460 -0.699 0.000 1.431 81 W HN 0.137 nan 8.180 nan 0.000 0.543 82 L N 2.254 123.359 121.223 -0.195 0.000 2.493 82 L HA 0.391 4.731 4.340 -0.000 0.000 0.265 82 L C -1.068 175.770 176.870 -0.053 0.000 0.954 82 L CA -0.674 54.079 54.840 -0.145 0.000 0.844 82 L CB 2.094 44.059 42.059 -0.157 0.000 1.302 82 L HN 0.659 nan 8.230 nan 0.000 0.405 83 H N 4.888 123.973 119.070 0.025 0.000 2.519 83 H HA 0.612 5.168 4.556 -0.000 0.000 0.316 83 H C -1.573 173.749 175.328 -0.009 0.000 1.065 83 H CA -0.728 55.372 56.048 0.085 0.000 1.264 83 H CB 1.490 31.423 29.762 0.284 0.000 1.413 83 H HN 0.491 nan 8.280 nan 0.000 0.465 84 V N 8.459 128.152 119.914 -0.368 0.000 2.293 84 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 84 V C -2.172 173.650 176.094 -0.453 0.000 1.021 84 V CA -1.709 60.337 62.300 -0.423 0.000 0.815 84 V CB 0.786 32.308 31.823 -0.501 0.000 1.025 84 V HN 0.773 nan 8.190 nan 0.000 0.448 85 P HA 0.188 nan 4.420 nan 0.000 0.271 85 P C -0.033 177.202 177.300 -0.108 0.000 1.233 85 P CA -0.091 62.843 63.100 -0.277 0.000 0.789 85 P CB 0.565 32.170 31.700 -0.157 0.000 0.951 86 A N 2.013 124.797 122.820 -0.061 0.000 2.540 86 A HA 0.040 4.360 4.320 -0.000 0.000 0.239 86 A C 0.575 178.090 177.584 -0.116 0.000 1.061 86 A CA 0.525 52.471 52.037 -0.150 0.000 0.758 86 A CB -1.016 17.881 19.000 -0.171 0.000 0.991 86 A HN 0.827 nan 8.150 nan 0.000 0.502 87 H N -1.227 117.871 119.070 0.046 0.000 3.641 87 H HA -0.181 4.375 4.556 -0.000 0.000 0.193 87 H C 0.182 175.526 175.328 0.026 0.000 1.013 87 H CA 0.680 56.747 56.048 0.032 0.000 1.212 87 H CB -2.396 27.374 29.762 0.012 0.000 1.089 87 H HN 0.734 nan 8.280 nan 0.000 0.339 88 C N 3.192 122.549 119.300 0.094 0.000 2.499 88 C HA 0.376 4.836 4.460 -0.000 0.000 0.386 88 C C 1.383 176.476 174.990 0.172 0.000 1.293 88 C CA -0.527 58.538 59.018 0.078 0.000 1.884 88 C CB 0.020 27.769 27.740 0.015 0.000 2.509 88 C HN 0.201 nan 8.230 nan 0.000 0.566 89 R N 3.778 124.359 120.500 0.135 0.000 2.410 89 R HA 0.541 4.881 4.340 -0.000 0.000 0.288 89 R C 0.184 176.759 176.300 0.458 0.000 1.051 89 R CA -0.085 56.145 56.100 0.215 0.000 1.021 89 R CB 0.749 31.024 30.300 -0.042 0.000 1.032 89 R HN 0.918 nan 8.270 nan 0.000 0.481 90 H N 0.648 119.991 119.070 0.457 0.000 2.990 90 H HA 0.592 5.148 4.556 -0.000 0.000 0.336 90 H C -1.097 174.434 175.328 0.338 0.000 1.306 90 H CA -1.313 55.007 56.048 0.453 0.000 1.118 90 H CB 1.715 31.618 29.762 0.235 0.000 1.856 90 H HN 0.781 nan 8.280 nan 0.000 0.538 91 R N 0.012 120.562 120.500 0.083 0.000 2.716 91 R HA 0.579 4.919 4.340 -0.000 0.000 0.271 91 R C -1.877 174.438 176.300 0.026 0.000 1.028 91 R CA -1.051 54.985 56.100 -0.107 0.000 0.883 91 R CB 1.483 31.413 30.300 -0.617 0.000 1.250 91 R HN 0.241 nan 8.270 nan 0.000 0.465 92 V N 1.883 121.824 119.914 0.047 0.000 2.364 92 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 92 V C 1.119 177.206 176.094 -0.011 0.000 1.036 92 V CA 0.195 62.516 62.300 0.035 0.000 0.880 92 V CB 0.802 32.670 31.823 0.074 0.000 0.991 92 V HN 1.011 nan 8.190 nan 0.000 0.460 93 A N 6.137 128.936 122.820 -0.035 0.000 1.930 93 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 93 A C 0.692 178.413 177.584 0.229 0.000 1.176 93 A CA 0.908 52.987 52.037 0.071 0.000 0.632 93 A CB 0.211 19.302 19.000 0.151 0.000 0.819 93 A HN 0.932 nan 8.150 nan 0.000 0.445 94 W N -2.311 119.033 121.300 0.074 0.000 3.059 94 W HA 0.524 5.184 4.660 -0.000 0.000 0.329 94 W C -1.159 175.430 176.519 0.117 0.000 1.246 94 W CA -0.118 57.270 57.345 0.072 0.000 1.190 94 W CB 0.021 29.507 29.460 0.042 0.000 1.423 94 W HN 0.252 nan 8.180 nan 0.000 0.571 95 T N -1.439 113.340 114.554 0.375 0.000 2.906 95 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 95 T C -0.520 174.414 174.700 0.389 0.000 1.075 95 T CA -0.652 61.611 62.100 0.272 0.000 1.005 95 T CB 2.446 71.448 68.868 0.222 0.000 1.136 95 T HN 0.448 nan 8.240 nan 0.000 0.498 96 D N 0.236 120.806 120.400 0.284 0.000 2.586 96 D HA 0.051 4.691 4.640 -0.000 0.000 0.234 96 D C 1.371 177.761 176.300 0.150 0.000 1.132 96 D CA 0.819 54.957 54.000 0.230 0.000 0.860 96 D CB 0.844 41.715 40.800 0.119 0.000 1.159 96 D HN 0.840 nan 8.370 nan 0.000 0.490 97 G N 2.574 111.439 108.800 0.109 0.000 2.623 97 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.214 97 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.214 97 G C 1.152 176.077 174.900 0.041 0.000 1.138 97 G CA 0.510 45.648 45.100 0.064 0.000 0.794 97 G HN 0.551 nan 8.290 nan 0.000 0.535 98 G N -0.196 108.626 108.800 0.036 0.000 2.939 98 G HA2 0.443 4.403 3.960 -0.000 0.000 0.216 98 G HA3 0.443 4.403 3.960 -0.000 0.000 0.216 98 G C 0.310 175.223 174.900 0.022 0.000 1.125 98 G CA 0.387 45.500 45.100 0.021 0.000 0.766 98 G HN 0.602 nan 8.290 nan 0.000 0.541 99 E N -0.494 119.724 120.200 0.030 0.000 2.437 99 E HA 0.427 4.777 4.350 -0.000 0.000 0.280 99 E C -3.306 173.313 176.600 0.032 0.000 1.044 99 E CA -2.101 54.314 56.400 0.024 0.000 0.826 99 E CB 1.199 30.906 29.700 0.012 0.000 1.358 99 E HN -0.145 nan 8.360 nan 0.000 0.459 100 P HA 0.149 nan 4.420 nan 0.000 0.271 100 P C -0.830 176.478 177.300 0.013 0.000 1.216 100 P CA -0.183 62.940 63.100 0.038 0.000 0.776 100 P CB 0.702 32.432 31.700 0.051 0.000 0.881 101 T N 2.193 116.745 114.554 -0.004 0.000 2.743 101 T HA 0.324 4.674 4.350 -0.000 0.000 0.292 101 T C -0.096 174.526 174.700 -0.129 0.000 0.972 101 T CA -0.349 61.667 62.100 -0.141 0.000 0.967 101 T CB 0.317 69.051 68.868 -0.223 0.000 0.926 101 T HN 0.019 nan 8.240 nan 0.000 0.459 102 V N 4.616 124.438 119.914 -0.153 0.000 2.350 102 V HA 0.457 4.577 4.120 -0.000 0.000 0.276 102 V C -0.784 175.235 176.094 -0.124 0.000 1.028 102 V CA -0.961 61.310 62.300 -0.047 0.000 0.860 102 V CB 0.520 32.354 31.823 0.017 0.000 0.990 102 V HN 0.818 nan 8.190 nan 0.000 0.453 103 W N 4.491 125.749 121.300 -0.069 0.000 2.639 103 W HA 0.751 5.411 4.660 -0.000 0.000 0.347 103 W C -0.542 175.948 176.519 -0.049 0.000 1.067 103 W CA -0.839 56.469 57.345 -0.062 0.000 1.218 103 W CB 1.512 30.922 29.460 -0.083 0.000 1.393 103 W HN 0.369 nan 8.180 nan 0.000 0.557 104 L N 2.866 124.237 121.223 0.246 0.000 2.313 104 L HA 0.859 5.199 4.340 -0.000 0.000 0.283 104 L C -0.484 176.516 176.870 0.217 0.000 1.013 104 L CA -0.517 54.438 54.840 0.191 0.000 0.816 104 L CB 0.938 43.105 42.059 0.180 0.000 1.236 104 L HN 0.522 nan 8.230 nan 0.000 0.419 105 A N 4.707 127.619 122.820 0.153 0.000 2.371 105 A HA 0.839 5.159 4.320 -0.000 0.000 0.311 105 A C -1.519 176.085 177.584 0.032 0.000 1.068 105 A CA -0.565 51.513 52.037 0.069 0.000 0.744 105 A CB 1.790 20.765 19.000 -0.041 0.000 1.239 105 A HN 0.452 nan 8.150 nan 0.000 0.435 106 V N 3.815 123.730 119.914 0.001 0.000 2.487 106 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 106 V C -0.749 175.246 176.094 -0.164 0.000 1.028 106 V CA -0.589 61.707 62.300 -0.008 0.000 0.860 106 V CB 1.488 33.344 31.823 0.056 0.000 0.991 106 V HN 0.903 nan 8.190 nan 0.000 0.427 107 H N 3.539 122.654 119.070 0.076 0.000 2.511 107 H HA 0.630 5.186 4.556 -0.000 0.000 0.328 107 H C -0.262 175.088 175.328 0.037 0.000 1.044 107 H CA -0.283 55.797 56.048 0.055 0.000 1.212 107 H CB 1.902 31.682 29.762 0.030 0.000 1.428 107 H HN 0.939 nan 8.280 nan 0.000 0.483 108 C N 1.311 120.691 119.300 0.134 0.000 3.323 108 C HA 0.414 4.874 4.460 -0.000 0.000 0.324 108 C C -0.340 174.691 174.990 0.069 0.000 1.428 108 C CA -1.084 57.981 59.018 0.078 0.000 1.368 108 C CB 1.526 29.288 27.740 0.037 0.000 1.731 108 C HN 0.574 nan 8.230 nan 0.000 0.455 109 D N 1.197 121.625 120.400 0.045 0.000 2.382 109 D HA 0.491 5.131 4.640 -0.000 0.000 0.240 109 D C 0.668 176.999 176.300 0.051 0.000 1.146 109 D CA 0.662 54.686 54.000 0.040 0.000 0.897 109 D CB 1.139 41.956 40.800 0.028 0.000 1.197 109 D HN 1.004 nan 8.370 nan 0.000 0.432 110 A N 1.063 123.913 122.820 0.050 0.000 2.310 110 A HA 0.546 4.866 4.320 -0.000 0.000 0.260 110 A C 0.611 178.233 177.584 0.064 0.000 1.112 110 A CA 0.038 52.114 52.037 0.065 0.000 0.804 110 A CB -0.035 18.998 19.000 0.054 0.000 1.081 110 A HN 0.619 nan 8.150 nan 0.000 0.499 111 A N 0.000 122.866 122.820 0.077 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.075 52.037 0.063 0.000 0.836 111 A CB 0.000 19.046 19.000 0.076 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486