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 3l73_1_G DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYENDQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.023 176.117 -0.157 0.000 1.063 2 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 2 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 3 H N 4.033 123.098 119.070 -0.007 0.000 3.170 3 H HA 0.372 4.928 4.556 0.000 0.000 0.264 3 H C -0.576 174.659 175.328 -0.156 0.000 1.113 3 H CA 0.222 56.211 56.048 -0.099 0.000 1.194 3 H CB 0.829 30.489 29.762 -0.169 0.000 1.553 3 H HN 0.346 nan 8.280 nan 0.000 0.538 4 F N 0.672 120.678 119.950 0.093 0.000 2.308 4 F HA 0.418 4.945 4.527 0.000 0.000 0.370 4 F C 1.043 176.858 175.800 0.026 0.000 1.100 4 F CA 0.278 58.309 58.000 0.053 0.000 1.108 4 F CB 1.506 40.528 39.000 0.038 0.000 1.293 4 F HN 0.243 nan 8.300 nan 0.000 0.478 5 G N 2.440 111.380 108.800 0.233 0.000 2.485 5 G HA2 -0.242 3.718 3.960 0.000 0.000 0.181 5 G HA3 -0.242 3.718 3.960 0.000 0.000 0.181 5 G C 0.551 175.494 174.900 0.072 0.000 0.999 5 G CA -0.336 44.843 45.100 0.131 0.000 0.721 5 G HN 0.517 nan 8.290 nan 0.000 0.486 6 N N 0.214 118.949 118.700 0.059 0.000 2.227 6 N HA 0.223 4.963 4.740 0.000 0.000 0.196 6 N C 2.185 177.711 175.510 0.028 0.000 1.142 6 N CA 0.172 53.238 53.050 0.028 0.000 0.887 6 N CB 0.411 38.899 38.487 0.002 0.000 1.022 6 N HN 0.358 nan 8.380 nan 0.000 0.500 7 L N 1.005 122.247 121.223 0.032 0.000 1.951 7 L HA -0.124 4.216 4.340 0.000 0.000 0.222 7 L C 1.047 177.921 176.870 0.007 0.000 1.078 7 L CA 1.499 56.345 54.840 0.010 0.000 0.778 7 L CB -0.286 41.762 42.059 -0.018 0.000 0.893 7 L HN 0.127 nan 8.230 nan 0.000 0.436 8 A N -1.284 121.544 122.820 0.013 0.000 2.594 8 A HA 0.638 4.958 4.320 0.000 0.000 0.291 8 A C -0.967 176.617 177.584 0.001 0.000 1.105 8 A CA -0.631 51.408 52.037 0.004 0.000 0.694 8 A CB 1.253 20.253 19.000 -0.001 0.000 1.291 8 A HN 0.141 nan 8.150 nan 0.000 0.410 9 R N 0.833 121.327 120.500 -0.009 0.000 2.205 9 R HA 0.555 4.895 4.340 0.000 0.000 0.342 9 R C -1.616 174.664 176.300 -0.033 0.000 1.058 9 R CA 0.174 56.262 56.100 -0.021 0.000 0.904 9 R CB 0.216 30.502 30.300 -0.022 0.000 1.089 9 R HN 0.457 nan 8.270 nan 0.000 0.471 10 V N 5.934 125.823 119.914 -0.041 0.000 2.495 10 V HA 0.581 4.702 4.120 0.000 0.000 0.298 10 V C -0.190 175.838 176.094 -0.110 0.000 1.031 10 V CA -0.723 61.543 62.300 -0.057 0.000 0.871 10 V CB 1.869 33.674 31.823 -0.030 0.000 0.988 10 V HN 0.760 nan 8.190 nan 0.000 0.432 11 R N 2.722 123.119 120.500 -0.171 0.000 2.621 11 R HA 0.553 4.893 4.340 0.000 0.000 0.284 11 R C -0.339 175.750 176.300 -0.351 0.000 0.998 11 R CA -0.893 54.979 56.100 -0.380 0.000 0.895 11 R CB 1.460 31.381 30.300 -0.631 0.000 1.195 11 R HN 1.010 nan 8.270 nan 0.000 0.450 12 H N 0.364 119.431 119.070 -0.004 0.000 2.903 12 H HA -0.147 4.409 4.556 0.000 0.000 0.285 12 H C -0.549 174.774 175.328 -0.008 0.000 1.231 12 H CA 0.347 56.392 56.048 -0.005 0.000 1.135 12 H CB -1.316 28.447 29.762 0.002 0.000 1.328 12 H HN 0.425 nan 8.280 nan 0.000 0.388 13 I N 1.673 122.278 120.570 0.058 0.000 2.404 13 I HA 0.387 4.557 4.170 0.000 0.000 0.293 13 I C 0.450 176.553 176.117 -0.024 0.000 0.992 13 I CA -0.732 60.584 61.300 0.026 0.000 1.149 13 I CB 1.585 39.591 38.000 0.010 0.000 1.315 13 I HN 0.089 nan 8.210 nan 0.000 0.446 14 I N 4.899 125.436 120.570 -0.055 0.000 2.525 14 I HA 0.510 4.680 4.170 0.000 0.000 0.301 14 I C -0.114 175.823 176.117 -0.299 0.000 0.992 14 I CA -0.458 60.724 61.300 -0.197 0.000 1.162 14 I CB 2.212 40.081 38.000 -0.219 0.000 1.332 14 I HN 0.558 nan 8.210 nan 0.000 0.458 15 T N 1.050 115.324 114.554 -0.467 0.000 2.933 15 T HA 0.644 4.994 4.350 0.000 0.000 0.305 15 T C -1.201 173.195 174.700 -0.507 0.000 1.092 15 T CA -0.821 61.062 62.100 -0.362 0.000 1.008 15 T CB 1.348 70.141 68.868 -0.126 0.000 1.102 15 T HN 0.320 nan 8.240 nan 0.000 0.469 16 Y N 0.298 120.605 120.300 0.012 0.000 2.425 16 Y HA 0.756 5.306 4.550 0.000 0.000 0.344 16 Y C 0.251 176.157 175.900 0.009 0.000 0.969 16 Y CA -0.891 57.215 58.100 0.010 0.000 1.052 16 Y CB 2.585 41.052 38.460 0.011 0.000 1.215 16 Y HN 0.891 nan 8.280 nan 0.000 0.451 17 S N 2.971 118.760 115.700 0.148 0.000 2.556 17 S HA 0.741 5.211 4.470 0.000 0.000 0.271 17 S C -1.400 173.245 174.600 0.074 0.000 1.135 17 S CA -0.979 57.274 58.200 0.088 0.000 0.858 17 S CB 1.630 64.859 63.200 0.049 0.000 1.114 17 S HN 0.491 nan 8.310 nan 0.000 0.468 18 L N 1.431 122.687 121.223 0.055 0.000 2.362 18 L HA 0.612 4.952 4.340 0.000 0.000 0.271 18 L C 0.576 177.473 176.870 0.045 0.000 1.002 18 L CA -0.900 53.971 54.840 0.052 0.000 0.818 18 L CB 1.875 43.962 42.059 0.046 0.000 1.298 18 L HN 0.755 nan 8.230 nan 0.000 0.420 19 S N 2.160 117.900 115.700 0.067 0.000 2.554 19 S HA 0.043 4.513 4.470 0.000 0.000 0.290 19 S C -1.593 173.036 174.600 0.049 0.000 1.309 19 S CA -0.514 57.743 58.200 0.095 0.000 1.047 19 S CB 0.679 63.984 63.200 0.175 0.000 0.828 19 S HN 0.460 nan 8.310 nan 0.000 0.509 20 P HA -0.007 nan 4.420 nan 0.000 0.222 20 P C 0.430 177.564 177.300 -0.276 0.000 1.147 20 P CA 1.144 64.105 63.100 -0.232 0.000 0.790 20 P CB -0.010 31.432 31.700 -0.430 0.000 0.780 21 F N -0.577 119.376 119.950 0.006 0.000 2.780 21 F HA 0.048 4.575 4.527 0.000 0.000 0.299 21 F C 1.901 177.705 175.800 0.006 0.000 1.146 21 F CA 0.672 58.676 58.000 0.006 0.000 1.428 21 F CB -0.321 38.682 39.000 0.005 0.000 1.115 21 F HN -0.080 nan 8.300 nan 0.000 0.583 22 E N 0.341 120.630 120.200 0.148 0.000 2.476 22 E HA 0.063 4.413 4.350 0.000 0.000 0.199 22 E C 0.391 177.022 176.600 0.052 0.000 1.021 22 E CA 0.185 56.642 56.400 0.094 0.000 0.907 22 E CB 0.134 29.882 29.700 0.080 0.000 0.974 22 E HN 0.535 nan 8.360 nan 0.000 0.489 23 Q N 0.039 119.855 119.800 0.028 0.000 2.496 23 Q HA 0.563 4.903 4.340 0.000 0.000 0.286 23 Q C -0.350 175.644 176.000 -0.009 0.000 1.103 23 Q CA -0.972 54.836 55.803 0.007 0.000 0.813 23 Q CB 1.619 30.357 28.738 -0.001 0.000 1.444 23 Q HN -0.201 nan 8.270 nan 0.000 0.443 24 R N -0.033 120.462 120.500 -0.007 0.000 2.441 24 R HA 0.393 4.733 4.340 0.000 0.000 0.284 24 R C 0.568 176.851 176.300 -0.028 0.000 1.070 24 R CA 0.370 56.463 56.100 -0.013 0.000 1.047 24 R CB 1.052 31.351 30.300 -0.003 0.000 1.016 24 R HN 0.877 nan 8.270 nan 0.000 0.477 25 A N 3.868 126.666 122.820 -0.037 0.000 1.873 25 A HA -0.036 4.284 4.320 0.000 0.000 0.215 25 A C 1.096 178.657 177.584 -0.038 0.000 1.186 25 A CA 1.032 53.042 52.037 -0.046 0.000 0.616 25 A CB -0.081 18.889 19.000 -0.050 0.000 0.823 25 A HN 0.646 nan 8.150 nan 0.000 0.442 26 I N 1.544 122.094 120.570 -0.033 0.000 2.621 26 I HA 0.251 4.421 4.170 0.000 0.000 0.276 26 I C -2.510 173.587 176.117 -0.033 0.000 1.118 26 I CA -1.663 59.614 61.300 -0.038 0.000 1.159 26 I CB 1.458 39.431 38.000 -0.045 0.000 1.357 26 I HN 0.187 nan 8.210 nan 0.000 0.513 27 P HA 0.296 nan 4.420 nan 0.000 0.282 27 P C -0.601 176.689 177.300 -0.017 0.000 1.259 27 P CA -0.351 62.741 63.100 -0.014 0.000 0.826 27 P CB 0.716 32.413 31.700 -0.006 0.000 1.064 28 N N 0.942 119.643 118.700 0.003 0.000 2.686 28 N HA -0.178 4.562 4.740 0.000 0.000 0.261 28 N C 1.161 176.653 175.510 -0.030 0.000 1.001 28 N CA 0.446 53.505 53.050 0.016 0.000 0.764 28 N CB -1.714 36.786 38.487 0.021 0.000 0.898 28 N HN 0.498 nan 8.380 nan 0.000 0.544 29 I N -1.198 119.309 120.570 -0.105 0.000 2.286 29 I HA -0.251 3.919 4.170 0.000 0.000 0.248 29 I C 1.702 177.579 176.117 -0.400 0.000 1.115 29 I CA 1.576 62.693 61.300 -0.305 0.000 1.392 29 I CB -0.226 37.467 38.000 -0.511 0.000 1.065 29 I HN 0.148 nan 8.210 nan 0.000 0.418 30 F N 0.484 120.437 119.950 0.006 0.000 2.317 30 F HA -0.077 4.450 4.527 0.000 0.000 0.290 30 F C 2.847 178.652 175.800 0.008 0.000 1.075 30 F CA 0.925 58.927 58.000 0.004 0.000 1.380 30 F CB -0.520 38.478 39.000 -0.003 0.000 1.093 30 F HN -0.012 nan 8.300 nan 0.000 0.524 31 S N -1.147 114.659 115.700 0.176 0.000 2.447 31 S HA -0.143 4.327 4.470 0.000 0.000 0.233 31 S C 1.264 175.905 174.600 0.067 0.000 1.006 31 S CA 1.689 59.953 58.200 0.106 0.000 0.957 31 S CB -0.160 63.090 63.200 0.082 0.000 0.773 31 S HN 0.408 nan 8.310 nan 0.000 0.507 32 D N 0.467 120.894 120.400 0.045 0.000 2.760 32 D HA 0.441 5.081 4.640 0.000 0.000 0.285 32 D C 1.949 178.260 176.300 0.017 0.000 1.178 32 D CA 0.698 54.716 54.000 0.030 0.000 1.031 32 D CB -0.414 40.398 40.800 0.019 0.000 1.544 32 D HN 0.236 nan 8.370 nan 0.000 0.468 33 A N 1.574 124.383 122.820 -0.018 0.000 1.837 33 A HA -0.149 4.171 4.320 0.000 0.000 0.216 33 A C 2.311 179.886 177.584 -0.015 0.000 1.210 33 A CA 1.818 53.832 52.037 -0.039 0.000 0.632 33 A CB -1.296 17.642 19.000 -0.103 0.000 0.843 33 A HN 0.331 nan 8.150 nan 0.000 0.448 34 L N -0.356 120.843 121.223 -0.040 0.000 2.013 34 L HA -0.175 4.165 4.340 0.000 0.000 0.212 34 L C -0.205 176.731 176.870 0.109 0.000 1.073 34 L CA 1.985 56.836 54.840 0.018 0.000 0.753 34 L CB -1.932 40.129 42.059 0.002 0.000 0.890 34 L HN 0.262 nan 8.230 nan 0.000 0.432 35 P HA -0.185 nan 4.420 nan 0.000 0.215 35 P C 1.199 178.617 177.300 0.196 0.000 1.163 35 P CA 1.522 64.718 63.100 0.159 0.000 0.894 35 P CB -0.116 31.650 31.700 0.111 0.000 0.791 36 N N -0.786 117.985 118.700 0.118 0.000 2.166 36 N HA -0.096 4.644 4.740 0.000 0.000 0.186 36 N C 1.698 177.261 175.510 0.088 0.000 1.019 36 N CA 1.165 54.268 53.050 0.089 0.000 0.856 36 N CB -0.694 37.822 38.487 0.048 0.000 0.993 36 N HN 0.003 nan 8.380 nan 0.000 0.426 37 V N 1.069 121.040 119.914 0.095 0.000 2.392 37 V HA -0.215 3.905 4.120 0.000 0.000 0.249 37 V C 2.097 178.274 176.094 0.138 0.000 1.059 37 V CA 1.371 63.724 62.300 0.088 0.000 1.051 37 V CB -0.588 31.279 31.823 0.072 0.000 0.658 37 V HN 0.527 nan 8.190 nan 0.000 0.455 38 W N 1.389 122.717 121.300 0.048 0.000 2.378 38 W HA -0.181 4.479 4.660 0.000 0.000 0.313 38 W C 2.712 179.306 176.519 0.126 0.000 1.197 38 W CA 1.908 59.305 57.345 0.086 0.000 1.304 38 W CB -0.325 29.169 29.460 0.056 0.000 1.148 38 W HN 0.154 nan 8.180 nan 0.000 0.494 39 R N 0.719 121.244 120.500 0.042 0.000 2.133 39 R HA -0.250 4.091 4.340 0.000 0.000 0.245 39 R C 2.436 178.650 176.300 -0.143 0.000 1.137 39 R CA 2.464 58.536 56.100 -0.046 0.000 0.947 39 R CB -0.549 29.782 30.300 0.050 0.000 0.865 39 R HN 0.188 nan 8.270 nan 0.000 0.437 40 R N -0.606 119.844 120.500 -0.082 0.000 2.073 40 R HA -0.166 4.174 4.340 0.000 0.000 0.234 40 R C 2.338 178.542 176.300 -0.160 0.000 1.134 40 R CA 1.646 57.691 56.100 -0.090 0.000 0.952 40 R CB -0.743 29.538 30.300 -0.032 0.000 0.850 40 R HN 0.280 nan 8.270 nan 0.000 0.433 41 F N 2.284 122.047 119.950 -0.312 0.000 2.065 41 F HA -0.265 4.262 4.527 0.000 0.000 0.298 41 F C 2.275 177.764 175.800 -0.519 0.000 1.112 41 F CA 1.835 59.600 58.000 -0.391 0.000 1.212 41 F CB -0.407 38.322 39.000 -0.452 0.000 0.975 41 F HN -0.110 nan 8.300 nan 0.000 0.476 42 S N 0.418 115.687 115.700 -0.718 0.000 2.365 42 S HA -0.308 4.162 4.470 0.000 0.000 0.221 42 S C 2.257 176.544 174.600 -0.521 0.000 1.037 42 S CA 2.118 59.881 58.200 -0.729 0.000 1.060 42 S CB -1.269 61.571 63.200 -0.600 0.000 0.974 42 S HN 0.667 nan 8.310 nan 0.000 0.427 43 S N 1.240 116.743 115.700 -0.329 0.000 2.423 43 S HA -0.215 4.255 4.470 0.000 0.000 0.238 43 S C 1.736 176.195 174.600 -0.235 0.000 1.028 43 S CA 1.208 59.287 58.200 -0.202 0.000 1.000 43 S CB -0.399 62.719 63.200 -0.137 0.000 0.797 43 S HN 0.381 nan 8.310 nan 0.000 0.487 44 Q N 0.343 119.926 119.800 -0.362 0.000 2.324 44 Q HA 0.240 4.580 4.340 0.000 0.000 0.207 44 Q C 2.551 178.273 176.000 -0.463 0.000 0.928 44 Q CA 0.884 56.481 55.803 -0.344 0.000 0.890 44 Q CB -0.655 27.909 28.738 -0.290 0.000 1.001 44 Q HN 0.527 nan 8.270 nan 0.000 0.517 45 V N 1.168 120.605 119.914 -0.795 0.000 2.311 45 V HA -0.278 3.842 4.120 0.000 0.000 0.256 45 V C 1.766 177.465 176.094 -0.659 0.000 1.077 45 V CA 1.924 63.671 62.300 -0.921 0.000 1.067 45 V CB -0.832 30.136 31.823 -1.424 0.000 0.659 45 V HN 0.189 nan 8.190 nan 0.000 0.451 46 F N 0.011 119.816 119.950 -0.243 0.000 2.816 46 F HA 0.122 4.649 4.527 0.000 0.000 0.302 46 F C 1.911 177.623 175.800 -0.146 0.000 1.178 46 F CA 0.466 58.370 58.000 -0.160 0.000 1.421 46 F CB -0.609 38.317 39.000 -0.124 0.000 1.114 46 F HN 0.168 nan 8.300 nan 0.000 0.573 47 K N -1.000 119.354 120.400 -0.077 0.000 2.306 47 K HA 0.126 4.446 4.320 0.000 0.000 0.200 47 K C 1.891 178.389 176.600 -0.170 0.000 1.083 47 K CA 0.474 56.704 56.287 -0.095 0.000 0.959 47 K CB 0.052 32.488 32.500 -0.107 0.000 0.994 47 K HN -0.001 nan 8.250 nan 0.000 0.492 48 V N 1.587 121.357 119.914 -0.240 0.000 2.283 48 V HA -0.118 4.002 4.120 0.000 0.000 0.239 48 V C 2.271 178.132 176.094 -0.389 0.000 1.035 48 V CA 1.975 64.061 62.300 -0.356 0.000 1.018 48 V CB -0.574 31.059 31.823 -0.316 0.000 0.658 48 V HN 0.314 nan 8.190 nan 0.000 0.459 49 A N 0.802 123.480 122.820 -0.237 0.000 1.896 49 A HA -0.245 4.075 4.320 0.000 0.000 0.220 49 A C 0.519 178.088 177.584 -0.026 0.000 1.206 49 A CA 2.755 54.735 52.037 -0.094 0.000 0.647 49 A CB -2.209 16.744 19.000 -0.078 0.000 0.828 49 A HN 0.526 nan 8.150 nan 0.000 0.455 50 P HA -0.191 nan 4.420 nan 0.000 0.212 50 P C -1.254 176.067 177.300 0.034 0.000 1.174 50 P CA 2.712 65.827 63.100 0.026 0.000 0.934 50 P CB -0.938 30.773 31.700 0.017 0.000 0.791 51 P HA -0.163 nan 4.420 nan 0.000 0.219 51 P C 1.502 178.918 177.300 0.193 0.000 1.146 51 P CA 1.531 64.648 63.100 0.028 0.000 0.808 51 P CB -0.530 31.138 31.700 -0.052 0.000 0.779 52 F N -0.670 119.305 119.950 0.041 0.000 2.163 52 F HA -0.122 4.405 4.527 0.000 0.000 0.297 52 F C 2.454 178.311 175.800 0.094 0.000 1.094 52 F CA -0.045 57.986 58.000 0.052 0.000 1.290 52 F CB -0.517 38.498 39.000 0.025 0.000 1.017 52 F HN -0.139 nan 8.300 nan 0.000 0.483 53 L N 0.851 122.248 121.223 0.290 0.000 2.012 53 L HA -0.099 4.241 4.340 0.000 0.000 0.210 53 L C 2.438 179.462 176.870 0.256 0.000 1.073 53 L CA 2.227 57.209 54.840 0.237 0.000 0.748 53 L CB -1.389 40.770 42.059 0.166 0.000 0.891 53 L HN 0.052 nan 8.230 nan 0.000 0.431 54 G N -1.187 107.729 108.800 0.194 0.000 2.442 54 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 54 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 54 G C 1.585 176.594 174.900 0.181 0.000 1.141 54 G CA 0.868 46.064 45.100 0.160 0.000 0.763 54 G HN 0.674 nan 8.290 nan 0.000 0.554 55 A N -0.037 122.913 122.820 0.217 0.000 1.898 55 A HA -0.008 4.312 4.320 0.000 0.000 0.216 55 A C 2.169 179.892 177.584 0.232 0.000 1.181 55 A CA 1.666 53.825 52.037 0.203 0.000 0.620 55 A CB -0.655 18.470 19.000 0.207 0.000 0.819 55 A HN 0.459 nan 8.150 nan 0.000 0.442 56 Y N 0.871 121.256 120.300 0.142 0.000 2.097 56 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 56 Y C 1.979 178.019 175.900 0.234 0.000 1.152 56 Y CA 1.972 60.172 58.100 0.165 0.000 1.136 56 Y CB -0.548 37.988 38.460 0.126 0.000 0.975 56 Y HN 0.231 nan 8.280 nan 0.000 0.498 57 L N -0.627 120.672 121.223 0.127 0.000 1.971 57 L HA -0.273 4.067 4.340 0.000 0.000 0.215 57 L C 2.503 179.402 176.870 0.049 0.000 1.072 57 L CA 1.530 56.391 54.840 0.035 0.000 0.758 57 L CB -1.195 40.944 42.059 0.132 0.000 0.889 57 L HN 0.342 nan 8.230 nan 0.000 0.433 58 L N -0.670 120.623 121.223 0.117 0.000 2.051 58 L HA -0.299 4.041 4.340 0.000 0.000 0.214 58 L C 2.517 179.491 176.870 0.175 0.000 1.076 58 L CA 1.933 56.876 54.840 0.172 0.000 0.758 58 L CB -0.884 41.265 42.059 0.149 0.000 0.890 58 L HN 0.271 nan 8.230 nan 0.000 0.433 59 Y N -0.254 120.036 120.300 -0.016 0.000 2.089 59 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 59 Y C 2.700 178.521 175.900 -0.132 0.000 1.139 59 Y CA 2.078 60.134 58.100 -0.074 0.000 1.123 59 Y CB -0.849 37.545 38.460 -0.109 0.000 0.980 59 Y HN 0.230 nan 8.280 nan 0.000 0.493 60 S N 0.180 115.647 115.700 -0.388 0.000 2.365 60 S HA -0.281 4.189 4.470 0.000 0.000 0.225 60 S C 1.567 176.008 174.600 -0.266 0.000 1.039 60 S CA 1.655 59.591 58.200 -0.441 0.000 1.033 60 S CB -0.994 61.968 63.200 -0.396 0.000 0.887 60 S HN 0.765 nan 8.310 nan 0.000 0.447 61 W N 2.068 123.234 121.300 -0.223 0.000 2.309 61 W HA -0.101 4.559 4.660 0.000 0.000 0.326 61 W C 2.409 178.842 176.519 -0.143 0.000 1.222 61 W CA 1.638 58.901 57.345 -0.136 0.000 1.237 61 W CB -1.323 28.088 29.460 -0.081 0.000 1.180 61 W HN 0.257 nan 8.180 nan 0.000 0.456 62 G N -0.342 108.244 108.800 -0.356 0.000 2.545 62 G HA2 -0.359 3.601 3.960 0.000 0.000 0.222 62 G HA3 -0.359 3.601 3.960 0.000 0.000 0.222 62 G C 1.389 175.956 174.900 -0.554 0.000 1.126 62 G CA 1.929 46.640 45.100 -0.648 0.000 0.754 62 G HN 0.393 nan 8.290 nan 0.000 0.583 63 T N 0.666 114.906 114.554 -0.524 0.000 2.668 63 T HA -0.103 4.247 4.350 0.000 0.000 0.262 63 T C 2.505 177.033 174.700 -0.287 0.000 1.045 63 T CA 1.571 63.412 62.100 -0.431 0.000 1.152 63 T CB -0.267 68.212 68.868 -0.648 0.000 0.864 63 T HN 0.420 nan 8.240 nan 0.000 0.419 64 Q N 0.491 120.093 119.800 -0.331 0.000 2.096 64 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 64 Q C 2.391 178.223 176.000 -0.279 0.000 0.982 64 Q CA 1.636 57.293 55.803 -0.243 0.000 0.850 64 Q CB -0.235 28.385 28.738 -0.196 0.000 0.901 64 Q HN 0.465 nan 8.270 nan 0.000 0.422 65 E N 0.698 120.595 120.200 -0.505 0.000 2.153 65 E HA -0.199 4.151 4.350 0.000 0.000 0.194 65 E C 1.472 177.909 176.600 -0.270 0.000 0.988 65 E CA 0.927 57.024 56.400 -0.506 0.000 0.811 65 E CB -0.281 28.759 29.700 -1.100 0.000 0.746 65 E HN 0.338 nan 8.360 nan 0.000 0.466 66 F N 1.238 120.957 119.950 -0.385 0.000 2.206 66 F HA -0.029 4.498 4.527 0.000 0.000 0.298 66 F C 1.918 177.615 175.800 -0.172 0.000 1.090 66 F CA 1.415 59.266 58.000 -0.249 0.000 1.323 66 F CB -0.004 38.858 39.000 -0.230 0.000 1.028 66 F HN 0.013 nan 8.300 nan 0.000 0.492 67 E N 0.125 120.209 120.200 -0.193 0.000 2.107 67 E HA -0.187 4.163 4.350 0.000 0.000 0.191 67 E C 2.358 178.832 176.600 -0.211 0.000 0.982 67 E CA 0.652 56.913 56.400 -0.230 0.000 0.809 67 E CB -0.508 29.122 29.700 -0.116 0.000 0.756 67 E HN 0.420 nan 8.360 nan 0.000 0.459 68 R N 0.809 121.206 120.500 -0.171 0.000 2.120 68 R HA -0.046 4.294 4.340 0.000 0.000 0.234 68 R C 2.159 178.374 176.300 -0.140 0.000 1.123 68 R CA 0.659 56.682 56.100 -0.128 0.000 0.975 68 R CB -0.092 30.146 30.300 -0.102 0.000 0.866 68 R HN 0.136 nan 8.270 nan 0.000 0.446 69 L N 0.074 121.182 121.223 -0.192 0.000 2.610 69 L HA -0.005 4.335 4.340 0.000 0.000 0.232 69 L C 1.775 178.516 176.870 -0.215 0.000 1.149 69 L CA 0.724 55.456 54.840 -0.179 0.000 0.872 69 L CB 0.006 41.962 42.059 -0.173 0.000 0.992 69 L HN 0.078 nan 8.230 nan 0.000 0.447 70 K N -0.625 119.620 120.400 -0.260 0.000 2.334 70 K HA 0.110 4.430 4.320 0.000 0.000 0.195 70 K C 0.598 177.119 176.600 -0.131 0.000 1.045 70 K CA -0.161 55.988 56.287 -0.231 0.000 1.004 70 K CB 0.448 32.773 32.500 -0.291 0.000 0.837 70 K HN 0.117 nan 8.250 nan 0.000 0.510 71 R N 2.397 122.831 120.500 -0.110 0.000 2.707 71 R HA 0.071 4.411 4.340 0.000 0.000 0.270 71 R C 0.187 176.465 176.300 -0.036 0.000 1.083 71 R CA 0.024 56.087 56.100 -0.062 0.000 1.182 71 R CB 0.222 30.488 30.300 -0.055 0.000 1.084 71 R HN 0.167 nan 8.270 nan 0.000 0.528 72 K N 0.299 120.700 120.400 0.002 0.000 2.118 72 K HA 0.233 4.553 4.320 0.000 0.000 0.267 72 K C -0.283 176.326 176.600 0.014 0.000 0.991 72 K CA -0.675 55.635 56.287 0.038 0.000 0.916 72 K CB 0.870 33.458 32.500 0.147 0.000 1.041 72 K HN 0.289 nan 8.250 nan 0.000 0.455 73 N N 3.356 122.036 118.700 -0.032 0.000 2.457 73 N HA 0.169 4.909 4.740 0.000 0.000 0.250 73 N C -1.772 173.680 175.510 -0.096 0.000 0.982 73 N CA -2.443 50.570 53.050 -0.062 0.000 0.941 73 N CB 1.180 39.612 38.487 -0.090 0.000 1.120 73 N HN 0.426 nan 8.380 nan 0.000 0.505 74 P HA -0.174 nan 4.420 nan 0.000 0.220 74 P C 0.444 177.706 177.300 -0.064 0.000 1.144 74 P CA 0.834 63.946 63.100 0.020 0.000 0.800 74 P CB 0.081 31.808 31.700 0.045 0.000 0.772 75 A N -0.208 122.554 122.820 -0.097 0.000 2.250 75 A HA -0.059 4.261 4.320 0.000 0.000 0.208 75 A C 1.340 178.815 177.584 -0.181 0.000 1.254 75 A CA 0.808 52.784 52.037 -0.102 0.000 0.858 75 A CB -0.821 18.136 19.000 -0.073 0.000 0.820 75 A HN 0.101 nan 8.150 nan 0.000 0.484 76 D N -2.183 117.997 120.400 -0.367 0.000 2.449 76 D HA 0.109 4.749 4.640 0.000 0.000 0.210 76 D C 0.055 176.042 176.300 -0.522 0.000 1.094 76 D CA 0.509 54.199 54.000 -0.517 0.000 0.846 76 D CB 0.167 40.497 40.800 -0.783 0.000 1.003 76 D HN 0.704 nan 8.370 nan 0.000 0.504 77 Y N 0.631 120.926 120.300 -0.009 0.000 2.641 77 Y HA 0.282 4.832 4.550 0.000 0.000 0.248 77 Y C 1.578 177.474 175.900 -0.007 0.000 1.170 77 Y CA -0.251 57.844 58.100 -0.008 0.000 1.201 77 Y CB 0.754 39.208 38.460 -0.009 0.000 1.232 77 Y HN -0.195 nan 8.280 nan 0.000 0.537 78 E N 0.894 121.135 120.200 0.069 0.000 2.418 78 E HA -0.071 4.279 4.350 0.000 0.000 0.197 78 E C -0.153 176.472 176.600 0.042 0.000 1.026 78 E CA 0.715 57.144 56.400 0.048 0.000 0.862 78 E CB -0.060 29.648 29.700 0.014 0.000 0.799 78 E HN 0.545 nan 8.360 nan 0.000 0.518 79 N N 0.170 118.897 118.700 0.045 0.000 2.628 79 N HA 0.077 4.817 4.740 0.000 0.000 0.299 79 N C -0.960 174.578 175.510 0.046 0.000 1.834 79 N CA -0.017 53.054 53.050 0.035 0.000 0.871 79 N CB 1.025 39.523 38.487 0.019 0.000 1.377 79 N HN -0.098 nan 8.380 nan 0.000 0.493 80 D N 0.377 120.817 120.400 0.068 0.000 2.369 80 D HA -0.028 4.612 4.640 0.000 0.000 0.211 80 D C 0.693 177.017 176.300 0.040 0.000 1.077 80 D CA 0.021 54.064 54.000 0.071 0.000 0.842 80 D CB 0.313 41.190 40.800 0.128 0.000 0.947 80 D HN 0.435 nan 8.370 nan 0.000 0.509 81 Q N 0.000 119.818 119.800 0.030 0.000 2.315 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 81 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 81 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481