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 2h62_1_D DATA FIRST_RESID 6 DATA SEQUENCE AETREcIYYN ANWELERTNQ SGLERcEGEQ DKRLHcYASW RNSSGTIELV DATA SEQUENCE KKGcWLDDFN cYDRQEcVAT EENPQVYFcc cEGNFcNERF THL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.575 177.584 -0.015 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 7 E N 1.619 121.807 120.200 -0.021 0.000 2.384 7 E HA 0.391 4.741 4.350 0.000 0.000 0.266 7 E C -0.239 176.344 176.600 -0.028 0.000 1.012 7 E CA 0.345 56.729 56.400 -0.026 0.000 0.901 7 E CB 0.552 30.230 29.700 -0.036 0.000 0.967 7 E HN 0.551 nan 8.360 nan 0.000 0.435 8 T N 3.908 118.445 114.554 -0.028 0.000 2.902 8 T HA 0.507 4.857 4.350 0.000 0.000 0.283 8 T C -0.528 174.141 174.700 -0.052 0.000 1.009 8 T CA -0.623 61.459 62.100 -0.031 0.000 1.051 8 T CB 1.170 70.027 68.868 -0.019 0.000 0.999 8 T HN 0.429 nan 8.240 nan 0.000 0.474 9 R N 1.390 121.853 120.500 -0.061 0.000 2.604 9 R HA 0.479 4.819 4.340 0.000 0.000 0.281 9 R C -1.553 174.668 176.300 -0.132 0.000 1.020 9 R CA -0.446 55.592 56.100 -0.103 0.000 0.899 9 R CB 1.326 31.582 30.300 -0.072 0.000 1.205 9 R HN 0.665 nan 8.270 nan 0.000 0.450 10 E N 2.855 122.874 120.200 -0.302 0.000 2.266 10 E HA 0.561 4.911 4.350 0.000 0.000 0.268 10 E C -1.070 175.171 176.600 -0.599 0.000 0.879 10 E CA -0.895 55.290 56.400 -0.358 0.000 0.762 10 E CB 2.062 31.580 29.700 -0.304 0.000 1.199 10 E HN 0.587 nan 8.360 nan 0.000 0.422 11 c N 2.151 120.669 118.600 -0.137 0.000 2.848 11 c HA 0.512 5.082 4.570 0.000 0.000 0.317 11 c C -0.255 174.045 174.090 0.349 0.000 1.260 11 c CA -0.906 55.452 56.329 0.049 0.000 1.656 11 c CB 0.868 43.444 42.510 0.112 0.000 2.174 11 c HN 0.644 nan 8.230 nan 0.000 0.479 12 I N 1.873 122.659 120.570 0.360 0.000 2.575 12 I HA 0.156 4.326 4.170 0.000 0.000 0.285 12 I C -0.258 176.004 176.117 0.242 0.000 1.085 12 I CA 0.238 61.719 61.300 0.301 0.000 1.403 12 I CB -0.084 38.029 38.000 0.188 0.000 1.409 12 I HN 0.690 nan 8.210 nan 0.000 0.557 13 Y N 7.301 127.685 120.300 0.140 0.000 2.377 13 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 13 Y C -1.369 174.632 175.900 0.170 0.000 1.011 13 Y CA -0.804 57.371 58.100 0.124 0.000 1.093 13 Y CB 1.449 39.973 38.460 0.106 0.000 1.201 13 Y HN 0.477 nan 8.280 nan 0.000 0.455 14 Y N 5.373 125.244 120.300 -0.714 0.000 2.521 14 Y HA 0.404 4.954 4.550 0.000 0.000 0.332 14 Y C -1.923 173.679 175.900 -0.497 0.000 1.121 14 Y CA -0.944 56.897 58.100 -0.432 0.000 1.037 14 Y CB 1.457 39.814 38.460 -0.172 0.000 1.330 14 Y HN 0.713 nan 8.280 nan 0.000 0.452 15 N N 3.555 121.817 118.700 -0.729 0.000 2.558 15 N HA 0.430 5.170 4.740 0.000 0.000 0.285 15 N C -0.267 175.207 175.510 -0.060 0.000 1.112 15 N CA 0.357 53.269 53.050 -0.230 0.000 0.857 15 N CB 1.814 40.285 38.487 -0.026 0.000 1.376 15 N HN 0.831 nan 8.380 nan 0.000 0.526 16 A N 3.276 126.189 122.820 0.156 0.000 2.015 16 A HA -0.053 4.267 4.320 0.000 0.000 0.219 16 A C 0.794 178.450 177.584 0.121 0.000 1.163 16 A CA 1.169 53.399 52.037 0.322 0.000 0.646 16 A CB -0.246 18.958 19.000 0.339 0.000 0.806 16 A HN 0.696 nan 8.150 nan 0.000 0.448 17 N N -0.631 118.100 118.700 0.052 0.000 2.451 17 N HA 0.208 4.948 4.740 0.000 0.000 0.264 17 N C 0.587 176.040 175.510 -0.095 0.000 1.167 17 N CA -0.051 52.929 53.050 -0.116 0.000 0.898 17 N CB -0.050 38.410 38.487 -0.044 0.000 1.176 17 N HN 0.802 nan 8.380 nan 0.000 0.507 18 W N -0.031 121.254 121.300 -0.024 0.000 2.342 18 W HA -0.102 4.558 4.660 0.000 0.000 0.297 18 W C 1.698 178.224 176.519 0.012 0.000 1.213 18 W CA 1.520 58.863 57.345 -0.004 0.000 1.251 18 W CB -0.691 28.746 29.460 -0.038 0.000 1.136 18 W HN 0.089 nan 8.180 nan 0.000 0.526 19 E N 1.841 121.520 120.200 -0.867 0.000 2.000 19 E HA -0.095 4.256 4.350 0.000 0.000 0.199 19 E C 2.576 179.049 176.600 -0.211 0.000 1.011 19 E CA 3.018 59.105 56.400 -0.521 0.000 0.836 19 E CB -1.353 27.925 29.700 -0.704 0.000 0.778 19 E HN 0.934 nan 8.360 nan 0.000 0.462 20 L N 0.469 121.558 121.223 -0.224 0.000 2.551 20 L HA 0.068 4.408 4.340 0.000 0.000 0.230 20 L C 2.106 178.947 176.870 -0.048 0.000 1.163 20 L CA 2.720 57.493 54.840 -0.111 0.000 0.826 20 L CB -1.115 40.879 42.059 -0.108 0.000 0.943 20 L HN 0.614 nan 8.230 nan 0.000 0.452 21 E N -0.936 119.249 120.200 -0.026 0.000 2.526 21 E HA 0.373 4.723 4.350 0.000 0.000 0.208 21 E C 1.050 177.690 176.600 0.066 0.000 0.997 21 E CA 0.278 56.699 56.400 0.035 0.000 0.961 21 E CB 0.327 30.070 29.700 0.072 0.000 1.030 21 E HN 0.711 nan 8.360 nan 0.000 0.483 22 R N 0.996 121.535 120.500 0.065 0.000 3.146 22 R HA -0.162 4.178 4.340 0.000 0.000 0.250 22 R C -0.085 176.291 176.300 0.127 0.000 0.912 22 R CA 1.270 57.425 56.100 0.092 0.000 0.633 22 R CB -3.291 27.044 30.300 0.059 0.000 1.180 22 R HN 0.360 nan 8.270 nan 0.000 0.464 23 T N -1.881 112.795 114.554 0.202 0.000 2.816 23 T HA 0.662 5.012 4.350 0.000 0.000 0.299 23 T C -0.414 174.439 174.700 0.254 0.000 1.230 23 T CA -0.511 61.713 62.100 0.206 0.000 1.007 23 T CB 1.336 70.354 68.868 0.250 0.000 1.289 23 T HN 0.523 nan 8.240 nan 0.000 0.508 24 N N 1.241 120.041 118.700 0.167 0.000 2.453 24 N HA 0.071 4.811 4.740 0.000 0.000 0.253 24 N C 0.863 176.422 175.510 0.082 0.000 1.252 24 N CA -0.281 52.815 53.050 0.076 0.000 0.917 24 N CB 1.171 39.683 38.487 0.043 0.000 1.117 24 N HN 0.835 nan 8.380 nan 0.000 0.442 25 Q N 0.176 119.787 119.800 -0.315 0.000 2.163 25 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 25 Q C -0.224 175.477 176.000 -0.498 0.000 0.954 25 Q CA 0.649 56.077 55.803 -0.624 0.000 0.851 25 Q CB 0.335 28.219 28.738 -1.423 0.000 0.928 25 Q HN 0.760 nan 8.270 nan 0.000 0.459 26 S N -2.652 112.935 115.700 -0.187 0.000 2.615 26 S HA 0.848 5.318 4.470 0.000 0.000 0.269 26 S C -0.167 174.518 174.600 0.141 0.000 1.161 26 S CA -0.457 57.760 58.200 0.027 0.000 0.817 26 S CB 1.808 65.059 63.200 0.085 0.000 1.131 26 S HN 0.441 nan 8.310 nan 0.000 0.467 27 G N -0.012 108.909 108.800 0.202 0.000 2.439 27 G HA2 0.354 4.314 3.960 0.000 0.000 0.186 27 G HA3 0.354 4.314 3.960 0.000 0.000 0.186 27 G C -2.109 172.910 174.900 0.199 0.000 1.260 27 G CA -0.279 44.910 45.100 0.148 0.000 1.020 27 G HN 1.405 nan 8.290 nan 0.000 0.470 28 L N 0.430 121.752 121.223 0.165 0.000 2.354 28 L HA 0.921 5.261 4.340 0.000 0.000 0.269 28 L C -0.707 176.265 176.870 0.170 0.000 1.005 28 L CA -0.684 54.288 54.840 0.220 0.000 0.819 28 L CB 2.088 44.259 42.059 0.186 0.000 1.311 28 L HN 0.770 nan 8.230 nan 0.000 0.423 29 E N 4.199 124.528 120.200 0.215 0.000 2.218 29 E HA 0.303 4.653 4.350 0.000 0.000 0.263 29 E C -1.260 175.402 176.600 0.104 0.000 0.879 29 E CA -0.837 55.638 56.400 0.124 0.000 0.762 29 E CB 1.558 31.378 29.700 0.200 0.000 1.166 29 E HN 0.567 nan 8.360 nan 0.000 0.415 30 R N 4.064 124.600 120.500 0.060 0.000 2.265 30 R HA 0.300 4.640 4.340 0.000 0.000 0.314 30 R C -0.902 175.420 176.300 0.037 0.000 1.053 30 R CA -0.398 55.726 56.100 0.039 0.000 0.931 30 R CB 0.294 30.611 30.300 0.029 0.000 1.024 30 R HN 0.589 nan 8.270 nan 0.000 0.457 31 c N 3.603 122.220 118.600 0.029 0.000 2.459 31 c HA 0.352 4.922 4.570 0.000 0.000 0.374 31 c C -0.181 173.921 174.090 0.019 0.000 1.241 31 c CA -0.630 55.723 56.329 0.041 0.000 2.352 31 c CB 0.622 43.162 42.510 0.049 0.000 2.490 31 c HN 0.780 nan 8.230 nan 0.000 0.583 32 E N 1.085 121.298 120.200 0.021 0.000 2.224 32 E HA 0.655 5.006 4.350 0.000 0.000 0.265 32 E C -0.537 176.065 176.600 0.004 0.000 0.878 32 E CA -0.422 55.983 56.400 0.008 0.000 0.759 32 E CB 1.894 31.599 29.700 0.009 0.000 1.164 32 E HN 0.806 nan 8.360 nan 0.000 0.414 33 G N 2.193 110.990 108.800 -0.005 0.000 2.569 33 G HA2 0.377 4.338 3.960 0.000 0.000 0.300 33 G HA3 0.377 4.338 3.960 0.000 0.000 0.300 33 G C -0.700 174.195 174.900 -0.008 0.000 1.269 33 G CA -0.742 44.353 45.100 -0.009 0.000 0.959 33 G HN 0.517 nan 8.290 nan 0.000 0.478 34 E N -0.134 120.063 120.200 -0.005 0.000 2.369 34 E HA 0.462 4.812 4.350 0.000 0.000 0.255 34 E C 0.929 177.527 176.600 -0.003 0.000 1.172 34 E CA -0.118 56.280 56.400 -0.003 0.000 0.932 34 E CB 0.275 29.976 29.700 0.001 0.000 1.040 34 E HN 0.706 nan 8.360 nan 0.000 0.454 35 Q N 0.592 120.391 119.800 -0.002 0.000 2.349 35 Q HA 0.286 4.626 4.340 0.000 0.000 0.287 35 Q C 0.874 176.873 176.000 -0.002 0.000 1.044 35 Q CA 0.870 56.671 55.803 -0.003 0.000 0.918 35 Q CB -1.016 27.721 28.738 -0.002 0.000 1.242 35 Q HN 0.815 nan 8.270 nan 0.000 0.405 36 D N -0.125 120.270 120.400 -0.007 0.000 3.028 36 D HA -0.166 4.474 4.640 0.000 0.000 0.211 36 D C 0.350 176.646 176.300 -0.008 0.000 1.136 36 D CA 1.541 55.536 54.000 -0.009 0.000 0.987 36 D CB -1.377 39.423 40.800 -0.001 0.000 1.128 36 D HN 0.609 nan 8.370 nan 0.000 0.406 37 K N 0.493 120.889 120.400 -0.006 0.000 2.201 37 K HA 0.518 4.838 4.320 0.000 0.000 0.278 37 K C 0.827 177.405 176.600 -0.038 0.000 1.027 37 K CA -0.556 55.733 56.287 0.003 0.000 0.909 37 K CB 1.179 33.689 32.500 0.016 0.000 1.062 37 K HN 0.549 nan 8.250 nan 0.000 0.465 38 R N 1.776 122.243 120.500 -0.056 0.000 2.774 38 R HA 0.247 4.587 4.340 0.000 0.000 0.269 38 R C -0.131 176.000 176.300 -0.282 0.000 1.068 38 R CA -0.419 55.577 56.100 -0.174 0.000 1.180 38 R CB 0.145 30.324 30.300 -0.201 0.000 1.077 38 R HN 0.264 nan 8.270 nan 0.000 0.513 39 L N 1.838 122.833 121.223 -0.380 0.000 2.385 39 L HA 0.417 4.757 4.340 0.000 0.000 0.273 39 L C -0.157 176.503 176.870 -0.350 0.000 0.990 39 L CA -0.511 54.155 54.840 -0.290 0.000 0.821 39 L CB 1.593 43.589 42.059 -0.106 0.000 1.279 39 L HN 0.479 nan 8.230 nan 0.000 0.412 40 H N 0.211 119.409 119.070 0.213 0.000 2.864 40 H HA 0.705 5.261 4.556 0.000 0.000 0.354 40 H C -1.109 174.379 175.328 0.267 0.000 1.208 40 H CA -0.722 55.473 56.048 0.244 0.000 1.191 40 H CB 2.061 32.041 29.762 0.362 0.000 1.889 40 H HN 0.565 nan 8.280 nan 0.000 0.574 41 c N 0.761 119.578 118.600 0.361 0.000 2.848 41 c HA 0.648 5.218 4.570 0.000 0.000 0.317 41 c C -0.862 173.358 174.090 0.216 0.000 1.260 41 c CA -0.731 55.762 56.329 0.272 0.000 1.656 41 c CB 0.918 43.499 42.510 0.119 0.000 2.174 41 c HN 0.858 nan 8.230 nan 0.000 0.479 42 Y N -0.611 119.696 120.300 0.011 0.000 2.638 42 Y HA 0.858 5.408 4.550 0.000 0.000 0.335 42 Y C -0.752 175.041 175.900 -0.179 0.000 1.155 42 Y CA -1.054 56.881 58.100 -0.274 0.000 1.046 42 Y CB 0.864 39.048 38.460 -0.460 0.000 1.303 42 Y HN 0.961 nan 8.280 nan 0.000 0.460 43 A N 1.509 124.077 122.820 -0.419 0.000 2.498 43 A HA 0.892 5.212 4.320 0.000 0.000 0.298 43 A C -1.193 176.350 177.584 -0.069 0.000 1.075 43 A CA -0.243 51.591 52.037 -0.337 0.000 0.714 43 A CB 1.424 20.225 19.000 -0.331 0.000 1.299 43 A HN 1.629 nan 8.150 nan 0.000 0.407 44 S N -0.177 115.565 115.700 0.070 0.000 2.536 44 S HA 0.877 5.347 4.470 0.000 0.000 0.271 44 S C -0.972 173.760 174.600 0.219 0.000 1.134 44 S CA -0.447 57.842 58.200 0.148 0.000 0.897 44 S CB 0.857 64.225 63.200 0.280 0.000 1.094 44 S HN 2.065 nan 8.310 nan 0.000 0.473 45 W N 0.359 121.606 121.300 -0.088 0.000 2.989 45 W HA 0.753 5.413 4.660 0.000 0.000 0.344 45 W C -1.779 174.810 176.519 0.116 0.000 1.233 45 W CA -1.063 56.252 57.345 -0.051 0.000 1.187 45 W CB 0.719 30.051 29.460 -0.214 0.000 1.443 45 W HN 0.752 nan 8.180 nan 0.000 0.573 46 R N 1.310 121.980 120.500 0.283 0.000 2.732 46 R HA 0.401 4.741 4.340 0.000 0.000 0.278 46 R C -1.090 175.388 176.300 0.298 0.000 0.976 46 R CA -1.052 55.188 56.100 0.233 0.000 0.963 46 R CB 1.921 32.314 30.300 0.156 0.000 1.150 46 R HN 0.664 nan 8.270 nan 0.000 0.478 47 N N 0.842 119.696 118.700 0.257 0.000 2.804 47 N HA 0.167 4.907 4.740 0.000 0.000 0.251 47 N C -1.424 174.162 175.510 0.127 0.000 1.250 47 N CA -0.041 53.096 53.050 0.145 0.000 0.820 47 N CB 1.042 39.508 38.487 -0.036 0.000 1.156 47 N HN 0.724 nan 8.380 nan 0.000 0.512 48 S N 1.001 116.760 115.700 0.099 0.000 2.422 48 S HA 0.324 4.794 4.470 0.000 0.000 0.308 48 S C 0.688 175.318 174.600 0.049 0.000 1.097 48 S CA -0.365 57.879 58.200 0.074 0.000 1.099 48 S CB 0.889 64.129 63.200 0.067 0.000 0.976 48 S HN 0.441 nan 8.310 nan 0.000 0.471 49 S N 2.024 117.748 115.700 0.041 0.000 3.749 49 S HA -0.048 4.422 4.470 0.000 0.000 0.348 49 S C 1.550 176.160 174.600 0.016 0.000 1.045 49 S CA 1.324 59.540 58.200 0.027 0.000 1.051 49 S CB -1.562 61.652 63.200 0.025 0.000 0.898 49 S HN 2.849 nan 8.310 nan 0.000 0.472 50 G N -0.853 107.953 108.800 0.010 0.000 2.270 50 G HA2 -0.160 3.800 3.960 0.000 0.000 0.268 50 G HA3 -0.160 3.800 3.960 0.000 0.000 0.268 50 G C 0.494 175.383 174.900 -0.018 0.000 0.982 50 G CA 1.337 46.429 45.100 -0.013 0.000 0.628 50 G HN 2.115 nan 8.290 nan 0.000 0.544 51 T N 0.657 115.213 114.554 0.004 0.000 2.727 51 T HA 0.680 5.030 4.350 0.000 0.000 0.298 51 T C 0.541 175.258 174.700 0.028 0.000 0.942 51 T CA -0.465 61.639 62.100 0.006 0.000 0.997 51 T CB 0.187 69.066 68.868 0.018 0.000 0.917 51 T HN 0.489 nan 8.240 nan 0.000 0.487 52 I N 3.214 123.789 120.570 0.008 0.000 2.533 52 I HA 0.130 4.300 4.170 0.000 0.000 0.284 52 I C 0.749 176.919 176.117 0.087 0.000 1.109 52 I CA -0.189 61.143 61.300 0.053 0.000 1.412 52 I CB 0.933 38.903 38.000 -0.050 0.000 1.396 52 I HN 0.646 nan 8.210 nan 0.000 0.543 53 E N 7.847 128.150 120.200 0.172 0.000 2.149 53 E HA 0.176 4.526 4.350 0.000 0.000 0.255 53 E C -1.180 175.545 176.600 0.209 0.000 0.888 53 E CA -1.091 55.404 56.400 0.158 0.000 0.742 53 E CB 1.426 31.214 29.700 0.148 0.000 1.164 53 E HN 0.398 nan 8.360 nan 0.000 0.422 54 L N 5.364 126.665 121.223 0.130 0.000 2.477 54 L HA 0.005 4.345 4.340 0.000 0.000 0.272 54 L C 0.420 177.400 176.870 0.184 0.000 1.157 54 L CA 0.519 55.405 54.840 0.077 0.000 0.889 54 L CB 1.073 42.979 42.059 -0.256 0.000 1.158 54 L HN 0.434 nan 8.230 nan 0.000 0.473 55 V N 3.894 123.938 119.914 0.217 0.000 2.484 55 V HA 0.246 4.366 4.120 0.000 0.000 0.236 55 V C 0.593 176.869 176.094 0.303 0.000 1.062 55 V CA 0.587 63.039 62.300 0.254 0.000 1.081 55 V CB -0.261 31.680 31.823 0.196 0.000 0.751 55 V HN 0.763 nan 8.190 nan 0.000 0.484 56 K N -0.282 120.260 120.400 0.236 0.000 2.532 56 K HA 0.622 4.942 4.320 0.000 0.000 0.265 56 K C -1.440 175.119 176.600 -0.068 0.000 0.948 56 K CA -0.675 55.722 56.287 0.184 0.000 0.842 56 K CB 2.855 35.524 32.500 0.282 0.000 1.392 56 K HN 0.049 nan 8.250 nan 0.000 0.436 57 K N 0.433 120.690 120.400 -0.239 0.000 2.498 57 K HA 0.740 5.060 4.320 0.000 0.000 0.254 57 K C -0.799 175.532 176.600 -0.449 0.000 0.933 57 K CA -0.916 55.070 56.287 -0.502 0.000 0.806 57 K CB 2.379 34.770 32.500 -0.182 0.000 1.301 57 K HN 0.826 nan 8.250 nan 0.000 0.432 58 G N 0.503 109.006 108.800 -0.495 0.000 2.325 58 G HA2 0.202 4.162 3.960 0.000 0.000 0.295 58 G HA3 0.202 4.162 3.960 0.000 0.000 0.295 58 G C -1.156 173.950 174.900 0.343 0.000 1.274 58 G CA -0.779 44.401 45.100 0.133 0.000 0.857 58 G HN 0.636 nan 8.290 nan 0.000 0.499 59 c N 0.299 119.173 118.600 0.457 0.000 2.595 59 c HA 0.727 5.297 4.570 0.000 0.000 0.384 59 c C -0.164 174.318 174.090 0.653 0.000 1.289 59 c CA -0.047 56.545 56.329 0.438 0.000 2.372 59 c CB 0.368 43.043 42.510 0.275 0.000 2.593 59 c HN 0.514 nan 8.230 nan 0.000 0.639 60 W N 3.025 124.520 121.300 0.324 0.000 3.097 60 W HA 0.504 5.164 4.660 0.000 0.000 0.335 60 W C -1.529 175.135 176.519 0.241 0.000 1.114 60 W CA -0.799 56.710 57.345 0.274 0.000 1.231 60 W CB 0.864 30.535 29.460 0.352 0.000 1.388 60 W HN 0.592 nan 8.180 nan 0.000 0.485 61 L N 4.260 125.408 121.223 -0.126 0.000 2.473 61 L HA 0.019 4.359 4.340 0.000 0.000 0.268 61 L C 1.249 178.245 176.870 0.211 0.000 1.215 61 L CA 0.077 54.906 54.840 -0.020 0.000 0.823 61 L CB 0.078 42.051 42.059 -0.144 0.000 1.099 61 L HN 0.362 nan 8.230 nan 0.000 0.483 62 D N 2.025 122.553 120.400 0.212 0.000 2.923 62 D HA -0.157 4.483 4.640 0.000 0.000 0.220 62 D C -0.792 175.771 176.300 0.439 0.000 1.099 62 D CA 0.898 55.135 54.000 0.394 0.000 0.807 62 D CB 0.282 41.229 40.800 0.245 0.000 1.155 62 D HN 0.467 nan 8.370 nan 0.000 0.524 63 D N 3.351 124.099 120.400 0.580 0.000 2.738 63 D HA -0.009 4.631 4.640 0.000 0.000 0.218 63 D C 0.930 177.068 176.300 -0.269 0.000 1.345 63 D CA -0.740 53.362 54.000 0.170 0.000 0.943 63 D CB 0.201 41.194 40.800 0.321 0.000 1.514 63 D HN 0.256 nan 8.370 nan 0.000 0.585 64 F N 3.488 123.048 119.950 -0.650 0.000 2.236 64 F HA -0.088 4.440 4.527 0.000 0.000 0.302 64 F C 1.265 176.707 175.800 -0.597 0.000 1.073 64 F CA 0.936 58.160 58.000 -1.293 0.000 1.336 64 F CB -0.623 37.918 39.000 -0.765 0.000 1.040 64 F HN 0.210 nan 8.300 nan 0.000 0.507 65 N N 0.307 118.430 118.700 -0.962 0.000 2.520 65 N HA -0.109 4.631 4.740 0.000 0.000 0.185 65 N C 1.053 176.398 175.510 -0.275 0.000 1.068 65 N CA 1.437 54.144 53.050 -0.572 0.000 0.911 65 N CB -0.370 37.808 38.487 -0.516 0.000 0.961 65 N HN 0.466 nan 8.380 nan 0.000 0.446 66 c N -0.443 117.972 118.600 -0.310 0.000 3.228 66 c HA 0.261 4.832 4.570 0.000 0.000 0.290 66 c C 0.430 174.507 174.090 -0.022 0.000 1.301 66 c CA -1.083 55.073 56.329 -0.290 0.000 1.703 66 c CB -1.259 40.819 42.510 -0.721 0.000 2.141 66 c HN 0.160 nan 8.230 nan 0.000 0.656 67 Y N 3.229 123.509 120.300 -0.034 0.000 2.810 67 Y HA 0.053 4.603 4.550 0.000 0.000 0.332 67 Y C 1.086 177.053 175.900 0.112 0.000 1.243 67 Y CA 0.639 58.825 58.100 0.142 0.000 1.537 67 Y CB -0.375 38.194 38.460 0.182 0.000 1.265 67 Y HN 0.461 nan 8.280 nan 0.000 0.572 68 D N 1.624 122.176 120.400 0.254 0.000 2.811 68 D HA -0.270 4.370 4.640 0.000 0.000 0.231 68 D C -0.243 176.130 176.300 0.121 0.000 1.157 68 D CA 0.723 54.814 54.000 0.152 0.000 0.716 68 D CB -0.727 40.153 40.800 0.132 0.000 1.077 68 D HN 0.570 nan 8.370 nan 0.000 0.428 69 R N 0.443 121.014 120.500 0.118 0.000 2.343 69 R HA 0.248 4.588 4.340 0.000 0.000 0.320 69 R C 1.277 177.620 176.300 0.072 0.000 0.956 69 R CA -0.593 55.554 56.100 0.077 0.000 0.836 69 R CB 1.418 31.749 30.300 0.053 0.000 1.151 69 R HN -0.073 nan 8.270 nan 0.000 0.450 70 Q N 1.135 120.969 119.800 0.057 0.000 2.354 70 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 70 Q C -0.281 175.745 176.000 0.043 0.000 0.933 70 Q CA 1.067 56.901 55.803 0.052 0.000 0.901 70 Q CB 0.587 29.351 28.738 0.043 0.000 1.007 70 Q HN 0.523 nan 8.270 nan 0.000 0.495 71 E N -0.879 119.342 120.200 0.036 0.000 2.227 71 E HA 0.191 4.541 4.350 0.000 0.000 0.268 71 E C -1.288 175.330 176.600 0.030 0.000 0.990 71 E CA -0.347 56.071 56.400 0.029 0.000 0.856 71 E CB 1.864 31.577 29.700 0.022 0.000 1.159 71 E HN -0.058 nan 8.360 nan 0.000 0.401 72 c N 3.145 121.767 118.600 0.036 0.000 2.206 72 c HA 0.534 5.104 4.570 0.000 0.000 0.324 72 c C -0.952 173.196 174.090 0.096 0.000 1.120 72 c CA -0.328 56.024 56.329 0.038 0.000 1.546 72 c CB -1.282 41.257 42.510 0.047 0.000 2.023 72 c HN 0.369 nan 8.230 nan 0.000 0.448 73 V N 5.999 125.963 119.914 0.083 0.000 2.444 73 V HA 0.585 4.705 4.120 0.000 0.000 0.294 73 V C 0.659 176.848 176.094 0.157 0.000 1.022 73 V CA -0.572 61.813 62.300 0.141 0.000 0.850 73 V CB 1.372 33.246 31.823 0.084 0.000 0.992 73 V HN 0.982 nan 8.190 nan 0.000 0.426 74 A N 3.207 126.202 122.820 0.292 0.000 2.511 74 A HA 0.422 4.742 4.320 0.000 0.000 0.242 74 A C 1.075 178.748 177.584 0.147 0.000 1.069 74 A CA 0.605 52.774 52.037 0.220 0.000 0.763 74 A CB 0.080 19.283 19.000 0.338 0.000 1.001 74 A HN 1.146 nan 8.150 nan 0.000 0.498 75 T N -0.302 114.302 114.554 0.084 0.000 3.243 75 T HA 0.379 4.730 4.350 0.000 0.000 0.264 75 T C -0.044 174.672 174.700 0.026 0.000 1.000 75 T CA -0.023 62.109 62.100 0.053 0.000 0.901 75 T CB -0.307 68.579 68.868 0.029 0.000 1.083 75 T HN 0.690 nan 8.240 nan 0.000 0.559 76 E N 0.171 120.383 120.200 0.019 0.000 2.218 76 E HA 0.510 4.860 4.350 0.000 0.000 0.263 76 E C 1.228 177.820 176.600 -0.013 0.000 0.879 76 E CA -0.071 56.308 56.400 -0.036 0.000 0.762 76 E CB 1.337 30.965 29.700 -0.121 0.000 1.166 76 E HN 0.244 nan 8.360 nan 0.000 0.415 77 E N 2.706 122.906 120.200 0.000 0.000 2.063 77 E HA -0.286 4.064 4.350 0.000 0.000 0.221 77 E C 0.736 177.359 176.600 0.039 0.000 1.052 77 E CA 2.359 58.780 56.400 0.034 0.000 0.891 77 E CB -1.029 28.680 29.700 0.015 0.000 0.792 77 E HN 0.698 nan 8.360 nan 0.000 0.482 78 N N 1.632 120.305 118.700 -0.044 0.000 2.727 78 N HA 0.507 5.247 4.740 0.000 0.000 0.252 78 N C -2.351 173.029 175.510 -0.215 0.000 1.283 78 N CA -0.441 52.562 53.050 -0.078 0.000 0.782 78 N CB 1.169 39.655 38.487 -0.002 0.000 1.199 78 N HN 0.500 nan 8.380 nan 0.000 0.520 79 P HA 0.307 nan 4.420 nan 0.000 0.283 79 P C 0.166 177.197 177.300 -0.449 0.000 1.278 79 P CA -0.281 62.550 63.100 -0.449 0.000 0.834 79 P CB 1.468 32.839 31.700 -0.548 0.000 1.150 80 Q N -0.781 118.850 119.800 -0.282 0.000 2.389 80 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 80 Q C -0.163 175.730 176.000 -0.179 0.000 0.944 80 Q CA 0.551 56.250 55.803 -0.174 0.000 0.908 80 Q CB 0.142 28.819 28.738 -0.102 0.000 1.002 80 Q HN 0.106 nan 8.270 nan 0.000 0.493 81 V N 1.771 121.513 119.914 -0.288 0.000 2.532 81 V HA 0.275 4.396 4.120 0.000 0.000 0.294 81 V C -1.276 174.556 176.094 -0.436 0.000 1.036 81 V CA -1.006 61.147 62.300 -0.245 0.000 0.876 81 V CB 0.792 32.536 31.823 -0.132 0.000 1.012 81 V HN 0.128 nan 8.190 nan 0.000 0.432 82 Y N 4.291 124.212 120.300 -0.632 0.000 2.379 82 Y HA 0.579 5.129 4.550 0.000 0.000 0.337 82 Y C -0.155 175.266 175.900 -0.800 0.000 1.238 82 Y CA -0.117 57.416 58.100 -0.946 0.000 1.405 82 Y CB 0.803 38.069 38.460 -1.990 0.000 1.310 82 Y HN 0.634 nan 8.280 nan 0.000 0.569 83 F N 2.586 122.186 119.950 -0.583 0.000 2.628 83 F HA 0.633 5.160 4.527 0.000 0.000 0.309 83 F C -1.350 174.341 175.800 -0.182 0.000 1.108 83 F CA -1.274 56.524 58.000 -0.338 0.000 0.971 83 F CB 1.085 39.907 39.000 -0.296 0.000 1.279 83 F HN 0.728 nan 8.300 nan 0.000 0.441 84 c N 3.056 121.056 118.600 -1.000 0.000 3.086 84 c HA 0.935 5.506 4.570 0.000 0.000 0.311 84 c C -0.575 172.898 174.090 -1.028 0.000 1.260 84 c CA -0.982 54.941 56.329 -0.677 0.000 1.426 84 c CB 0.646 43.099 42.510 -0.096 0.000 1.826 84 c HN 1.331 nan 8.230 nan 0.000 0.474 85 c N 0.966 119.190 118.600 -0.627 0.000 3.171 85 c HA 1.043 5.614 4.570 0.000 0.000 0.308 85 c C 0.046 174.025 174.090 -0.185 0.000 1.334 85 c CA -0.198 55.858 56.329 -0.454 0.000 1.473 85 c CB 0.606 42.768 42.510 -0.581 0.000 1.866 85 c HN 1.820 nan 8.230 nan 0.000 0.465 86 c N -0.354 118.217 118.600 -0.050 0.000 3.320 86 c HA 0.836 5.406 4.570 0.000 0.000 0.335 86 c C -0.962 173.249 174.090 0.201 0.000 1.430 86 c CA -0.315 56.038 56.329 0.040 0.000 1.271 86 c CB 1.152 43.682 42.510 0.033 0.000 1.609 86 c HN 1.209 nan 8.230 nan 0.000 0.457 87 E N 0.518 120.853 120.200 0.225 0.000 2.346 87 E HA 0.572 4.922 4.350 0.000 0.000 0.239 87 E C -0.197 176.481 176.600 0.131 0.000 0.943 87 E CA 0.081 56.661 56.400 0.299 0.000 0.751 87 E CB 0.602 30.528 29.700 0.377 0.000 1.241 87 E HN 1.488 nan 8.360 nan 0.000 0.423 88 G N 2.772 111.618 108.800 0.078 0.000 2.429 88 G HA2 0.012 3.972 3.960 0.000 0.000 0.300 88 G HA3 0.012 3.972 3.960 0.000 0.000 0.300 88 G C -1.266 173.608 174.900 -0.043 0.000 1.598 88 G CA -1.106 44.007 45.100 0.021 0.000 0.863 88 G HN 0.351 nan 8.290 nan 0.000 0.614 89 N N 0.689 119.319 118.700 -0.117 0.000 2.411 89 N HA 0.173 4.913 4.740 0.000 0.000 0.261 89 N C 0.481 175.833 175.510 -0.263 0.000 1.248 89 N CA 0.425 53.253 53.050 -0.369 0.000 0.885 89 N CB -0.170 38.079 38.487 -0.397 0.000 1.062 89 N HN 0.618 nan 8.380 nan 0.000 0.471 90 F N -1.536 118.445 119.950 0.051 0.000 3.069 90 F HA -0.302 4.225 4.527 0.000 0.000 0.285 90 F C 1.936 177.754 175.800 0.029 0.000 0.827 90 F CA 0.093 58.116 58.000 0.039 0.000 1.108 90 F CB -2.620 36.396 39.000 0.026 0.000 1.252 90 F HN 0.665 nan 8.300 nan 0.000 0.483 91 c N -0.281 118.379 118.600 0.100 0.000 2.449 91 c HA -0.022 4.548 4.570 0.000 0.000 0.283 91 c C 2.074 176.207 174.090 0.071 0.000 1.453 91 c CA 0.676 57.053 56.329 0.081 0.000 1.779 91 c CB -1.239 41.307 42.510 0.061 0.000 1.779 91 c HN 0.682 nan 8.230 nan 0.000 0.546 92 N N 1.032 119.779 118.700 0.077 0.000 2.268 92 N HA -0.013 4.727 4.740 0.000 0.000 0.204 92 N C 1.188 176.747 175.510 0.082 0.000 1.124 92 N CA 0.675 53.757 53.050 0.054 0.000 0.838 92 N CB -0.520 37.959 38.487 -0.014 0.000 0.994 92 N HN 0.589 nan 8.380 nan 0.000 0.489 93 E N 1.439 121.691 120.200 0.087 0.000 2.085 93 E HA -0.075 4.275 4.350 0.000 0.000 0.194 93 E C -0.082 176.494 176.600 -0.039 0.000 0.994 93 E CA 1.353 57.779 56.400 0.042 0.000 0.801 93 E CB 0.187 29.913 29.700 0.043 0.000 0.743 93 E HN 0.412 nan 8.360 nan 0.000 0.453 94 R N -1.076 119.387 120.500 -0.062 0.000 2.803 94 R HA 0.513 4.853 4.340 0.000 0.000 0.276 94 R C -0.947 175.274 176.300 -0.131 0.000 0.978 94 R CA -0.695 55.273 56.100 -0.219 0.000 0.939 94 R CB 1.594 31.772 30.300 -0.203 0.000 1.179 94 R HN 0.056 nan 8.270 nan 0.000 0.472 95 F N -1.760 118.028 119.950 -0.270 0.000 2.645 95 F HA 0.759 5.286 4.527 0.000 0.000 0.310 95 F C -0.753 174.860 175.800 -0.311 0.000 1.102 95 F CA -0.918 56.904 58.000 -0.296 0.000 0.952 95 F CB 1.751 40.476 39.000 -0.458 0.000 1.326 95 F HN 0.557 nan 8.300 nan 0.000 0.456 96 T N -1.883 112.748 114.554 0.128 0.000 2.841 96 T HA 0.583 4.933 4.350 0.000 0.000 0.296 96 T C -1.350 173.606 174.700 0.427 0.000 1.166 96 T CA -0.784 61.420 62.100 0.173 0.000 1.007 96 T CB 1.845 70.752 68.868 0.065 0.000 1.253 96 T HN 1.139 nan 8.240 nan 0.000 0.511 97 H N 0.346 119.556 119.070 0.233 0.000 2.595 97 H HA 0.941 5.497 4.556 0.000 0.000 0.346 97 H C -0.774 174.661 175.328 0.178 0.000 1.181 97 H CA -1.594 54.629 56.048 0.293 0.000 1.242 97 H CB 1.511 31.431 29.762 0.263 0.000 1.652 97 H HN 0.834 nan 8.280 nan 0.000 0.548 98 L N 0.000 121.283 121.223 0.101 0.000 2.949 98 L HA 0.000 4.340 4.340 0.000 0.000 0.249 98 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 98 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502