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 2zzs_1_N DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 22 G C 0.000 174.914 174.900 0.023 0.000 0.946 22 G CA 0.000 45.114 45.100 0.023 0.000 0.502 23 D N -0.596 119.815 120.400 0.020 0.000 2.425 23 D HA 0.617 5.256 4.640 -0.001 0.000 0.240 23 D C 1.037 177.350 176.300 0.021 0.000 1.080 23 D CA 0.276 54.285 54.000 0.015 0.000 0.836 23 D CB 1.680 42.481 40.800 0.002 0.000 1.125 23 D HN 0.562 nan 8.370 nan 0.000 0.525 24 A N 3.451 126.295 122.820 0.041 0.000 1.969 24 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 24 A C 2.090 179.686 177.584 0.021 0.000 1.169 24 A CA 1.470 53.560 52.037 0.089 0.000 0.635 24 A CB -0.535 18.538 19.000 0.121 0.000 0.810 24 A HN 0.643 nan 8.150 nan 0.000 0.445 25 A N -0.008 122.804 122.820 -0.014 0.000 1.898 25 A HA 0.203 4.523 4.320 -0.001 0.000 0.216 25 A C 2.483 179.999 177.584 -0.114 0.000 1.181 25 A CA 1.892 53.891 52.037 -0.064 0.000 0.620 25 A CB -0.940 18.038 19.000 -0.035 0.000 0.819 25 A HN 0.967 nan 8.150 nan 0.000 0.442 26 A N -0.422 122.351 122.820 -0.079 0.000 1.898 26 A HA 0.148 4.467 4.320 -0.001 0.000 0.216 26 A C 2.413 179.921 177.584 -0.127 0.000 1.181 26 A CA 1.858 53.843 52.037 -0.086 0.000 0.620 26 A CB -1.397 17.575 19.000 -0.046 0.000 0.819 26 A HN 0.722 nan 8.150 nan 0.000 0.442 27 G N -0.803 107.925 108.800 -0.120 0.000 2.440 27 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 27 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 27 G C 1.626 176.245 174.900 -0.469 0.000 1.154 27 G CA 1.127 46.135 45.100 -0.153 0.000 0.767 27 G HN 0.632 nan 8.290 nan 0.000 0.552 28 Q N 0.208 119.539 119.800 -0.781 0.000 2.061 28 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 28 Q C 2.805 178.457 176.000 -0.579 0.000 0.984 28 Q CA 1.717 56.775 55.803 -1.242 0.000 0.846 28 Q CB -0.332 27.844 28.738 -0.937 0.000 0.902 28 Q HN 0.415 nan 8.270 nan 0.000 0.421 29 A N 0.751 123.369 122.820 -0.337 0.000 1.933 29 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 29 A C 2.001 179.497 177.584 -0.147 0.000 1.175 29 A CA 1.782 53.704 52.037 -0.191 0.000 0.628 29 A CB -0.414 18.509 19.000 -0.128 0.000 0.814 29 A HN 0.295 nan 8.150 nan 0.000 0.444 30 K N 0.175 120.488 120.400 -0.146 0.000 2.288 30 K HA 0.167 4.486 4.320 -0.001 0.000 0.201 30 K C 1.581 178.152 176.600 -0.050 0.000 1.048 30 K CA 1.147 57.388 56.287 -0.076 0.000 0.956 30 K CB -0.387 32.084 32.500 -0.049 0.000 0.746 30 K HN 0.303 nan 8.250 nan 0.000 0.461 31 A N 0.043 122.794 122.820 -0.116 0.000 2.239 31 A HA 0.174 4.494 4.320 -0.001 0.000 0.209 31 A C 2.057 179.666 177.584 0.042 0.000 1.171 31 A CA 1.041 53.070 52.037 -0.013 0.000 0.768 31 A CB -0.635 18.268 19.000 -0.162 0.000 0.790 31 A HN 0.373 nan 8.150 nan 0.000 0.478 32 A N -0.558 122.255 122.820 -0.012 0.000 1.902 32 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 32 A C 2.171 179.786 177.584 0.052 0.000 1.181 32 A CA 1.670 53.715 52.037 0.013 0.000 0.623 32 A CB -0.870 18.122 19.000 -0.014 0.000 0.818 32 A HN 0.749 nan 8.150 nan 0.000 0.443 33 V N -0.597 119.349 119.914 0.054 0.000 2.759 33 V HA -0.221 3.899 4.120 -0.001 0.000 0.256 33 V C 2.197 178.352 176.094 0.102 0.000 1.080 33 V CA 2.176 64.513 62.300 0.063 0.000 1.101 33 V CB -0.795 31.058 31.823 0.050 0.000 0.698 33 V HN 0.712 nan 8.190 nan 0.000 0.477 34 C N 0.119 119.515 119.300 0.161 0.000 2.467 34 C HA 0.197 4.656 4.460 -0.001 0.000 0.279 34 C C 2.921 178.052 174.990 0.234 0.000 1.347 34 C CA 0.423 59.591 59.018 0.249 0.000 1.748 34 C CB -1.310 26.653 27.740 0.371 0.000 1.977 34 C HN 0.664 nan 8.230 nan 0.000 0.501 35 A N 0.837 123.774 122.820 0.195 0.000 2.121 35 A HA 0.199 4.518 4.320 -0.001 0.000 0.218 35 A C 2.283 179.929 177.584 0.103 0.000 1.154 35 A CA 1.550 53.688 52.037 0.169 0.000 0.679 35 A CB -0.513 18.576 19.000 0.148 0.000 0.795 35 A HN 0.551 nan 8.150 nan 0.000 0.458 36 A N -1.381 121.484 122.820 0.075 0.000 1.933 36 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 36 A C 2.135 179.735 177.584 0.027 0.000 1.175 36 A CA 1.829 53.890 52.037 0.040 0.000 0.628 36 A CB -0.749 18.270 19.000 0.032 0.000 0.814 36 A HN 0.590 nan 8.150 nan 0.000 0.444 37 C N -2.879 116.437 119.300 0.027 0.000 2.464 37 C HA 0.230 4.689 4.460 -0.001 0.000 0.348 37 C C 2.072 177.046 174.990 -0.027 0.000 1.367 37 C CA 0.232 59.262 59.018 0.020 0.000 2.012 37 C CB -0.807 26.884 27.740 -0.082 0.000 2.434 37 C HN 0.675 nan 8.230 nan 0.000 0.536 38 H N 0.856 119.998 119.070 0.119 0.000 2.539 38 H HA 0.293 4.848 4.556 -0.001 0.000 0.269 38 H C 1.471 176.842 175.328 0.071 0.000 0.980 38 H CA 1.151 57.242 56.048 0.070 0.000 1.152 38 H CB -0.150 29.592 29.762 -0.033 0.000 1.407 38 H HN 0.589 nan 8.280 nan 0.000 0.564 39 G N 0.167 109.058 108.800 0.152 0.000 2.782 39 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.228 39 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.228 39 G C 0.659 175.660 174.900 0.169 0.000 1.372 39 G CA 0.150 45.326 45.100 0.126 0.000 0.862 39 G HN 0.510 nan 8.290 nan 0.000 0.547 40 A N -0.583 122.321 122.820 0.139 0.000 2.250 40 A HA 0.392 4.711 4.320 -0.001 0.000 0.222 40 A C 2.005 179.703 177.584 0.191 0.000 1.768 40 A CA 1.594 53.724 52.037 0.155 0.000 0.660 40 A CB -0.578 18.483 19.000 0.103 0.000 1.318 40 A HN 1.663 nan 8.150 nan 0.000 0.527 41 D N -0.404 120.078 120.400 0.135 0.000 2.408 41 D HA 0.179 4.818 4.640 -0.001 0.000 0.248 41 D C 1.101 177.486 176.300 0.143 0.000 1.122 41 D CA 1.312 55.385 54.000 0.122 0.000 0.964 41 D CB -0.900 39.944 40.800 0.073 0.000 0.884 41 D HN 1.104 nan 8.370 nan 0.000 0.524 42 G N -0.079 108.855 108.800 0.222 0.000 2.241 42 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 42 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 42 G C 0.132 175.074 174.900 0.070 0.000 0.998 42 G CA -0.094 45.118 45.100 0.188 0.000 0.621 42 G HN 0.443 nan 8.290 nan 0.000 0.519 43 N N 2.012 120.757 118.700 0.075 0.000 2.420 43 N HA 0.567 5.306 4.740 -0.001 0.000 0.262 43 N C 0.620 176.170 175.510 0.065 0.000 1.144 43 N CA 0.788 53.870 53.050 0.054 0.000 0.952 43 N CB 1.366 39.879 38.487 0.042 0.000 1.081 43 N HN 0.770 nan 8.380 nan 0.000 0.480 44 A N 1.482 124.344 122.820 0.069 0.000 2.313 44 A HA 0.388 4.708 4.320 -0.001 0.000 0.261 44 A C 1.241 178.848 177.584 0.039 0.000 1.090 44 A CA -0.045 52.036 52.037 0.075 0.000 0.807 44 A CB 0.271 19.339 19.000 0.113 0.000 1.055 44 A HN 0.713 nan 8.150 nan 0.000 0.492 45 T N -1.701 112.860 114.554 0.011 0.000 2.964 45 T HA 0.267 4.616 4.350 -0.001 0.000 0.250 45 T C 0.485 175.145 174.700 -0.067 0.000 0.982 45 T CA 0.021 62.109 62.100 -0.019 0.000 0.959 45 T CB -0.523 68.333 68.868 -0.020 0.000 1.141 45 T HN 0.397 nan 8.240 nan 0.000 0.494 46 I N 3.554 124.043 120.570 -0.136 0.000 2.668 46 I HA 0.150 4.319 4.170 -0.001 0.000 0.285 46 I C -1.543 174.488 176.117 -0.143 0.000 1.168 46 I CA -1.653 59.486 61.300 -0.270 0.000 1.424 46 I CB 1.194 38.774 38.000 -0.701 0.000 1.377 46 I HN 0.076 nan 8.210 nan 0.000 0.560 47 P HA -0.023 nan 4.420 nan 0.000 0.222 47 P C 1.334 178.662 177.300 0.047 0.000 1.153 47 P CA 0.563 63.654 63.100 -0.016 0.000 0.798 47 P CB 0.288 31.977 31.700 -0.019 0.000 0.796 48 G N -2.383 106.468 108.800 0.084 0.000 2.920 48 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.208 48 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.208 48 G C -0.182 174.912 174.900 0.324 0.000 1.159 48 G CA 0.174 45.384 45.100 0.183 0.000 0.784 48 G HN 0.148 nan 8.290 nan 0.000 0.535 49 Y N 0.853 121.149 120.300 -0.007 0.000 2.387 49 Y HA 0.459 5.009 4.550 -0.001 0.000 0.330 49 Y C -1.913 174.009 175.900 0.036 0.000 1.133 49 Y CA -3.708 54.385 58.100 -0.012 0.000 1.152 49 Y CB 1.591 40.003 38.460 -0.081 0.000 1.215 49 Y HN -0.069 nan 8.280 nan 0.000 0.466 50 P HA 0.223 nan 4.420 nan 0.000 0.286 50 P C -1.052 176.337 177.300 0.149 0.000 1.261 50 P CA -0.591 62.603 63.100 0.158 0.000 0.821 50 P CB 0.947 32.729 31.700 0.136 0.000 1.013 51 N N 1.028 119.774 118.700 0.077 0.000 2.492 51 N HA 0.120 4.859 4.740 -0.001 0.000 0.260 51 N C 0.795 176.280 175.510 -0.042 0.000 1.215 51 N CA -0.337 52.729 53.050 0.028 0.000 0.923 51 N CB 0.574 39.072 38.487 0.018 0.000 1.092 51 N HN 0.378 nan 8.380 nan 0.000 0.448 52 L N 0.536 121.671 121.223 -0.146 0.000 2.749 52 L HA 0.174 4.513 4.340 -0.001 0.000 0.242 52 L C 0.838 177.619 176.870 -0.148 0.000 1.103 52 L CA -0.092 54.580 54.840 -0.280 0.000 0.906 52 L CB 0.027 41.606 42.059 -0.800 0.000 1.228 52 L HN 0.491 nan 8.230 nan 0.000 0.517 53 K N 1.934 122.300 120.400 -0.056 0.000 2.437 53 K HA 0.012 4.332 4.320 -0.001 0.000 0.277 53 K C 1.071 177.672 176.600 0.001 0.000 1.073 53 K CA 1.096 57.392 56.287 0.015 0.000 1.105 53 K CB 0.144 32.658 32.500 0.023 0.000 0.881 53 K HN 0.329 nan 8.250 nan 0.000 0.475 54 G N 2.782 111.584 108.800 0.003 0.000 2.168 54 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.263 54 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.263 54 G C 0.115 175.018 174.900 0.007 0.000 0.977 54 G CA 0.636 45.734 45.100 -0.003 0.000 0.659 54 G HN 0.647 nan 8.290 nan 0.000 0.533 55 Q N 1.105 120.914 119.800 0.016 0.000 2.349 55 Q HA 0.220 4.559 4.340 -0.001 0.000 0.287 55 Q C 0.821 176.858 176.000 0.061 0.000 1.044 55 Q CA -0.003 55.821 55.803 0.036 0.000 0.918 55 Q CB 0.273 29.048 28.738 0.061 0.000 1.242 55 Q HN 0.460 nan 8.270 nan 0.000 0.405 56 N N 2.923 121.659 118.700 0.060 0.000 2.294 56 N HA -0.161 4.578 4.740 -0.001 0.000 0.263 56 N C 0.480 176.057 175.510 0.112 0.000 1.281 56 N CA 0.531 53.625 53.050 0.073 0.000 0.846 56 N CB 0.526 39.049 38.487 0.061 0.000 1.061 56 N HN 0.855 nan 8.380 nan 0.000 0.478 57 E N 2.858 123.105 120.200 0.077 0.000 2.049 57 E HA -0.291 4.058 4.350 -0.001 0.000 0.198 57 E C 1.037 177.680 176.600 0.072 0.000 1.007 57 E CA 1.649 58.093 56.400 0.072 0.000 0.809 57 E CB 0.169 29.900 29.700 0.052 0.000 0.749 57 E HN 0.642 nan 8.360 nan 0.000 0.450 58 Q N -0.727 119.117 119.800 0.073 0.000 2.170 58 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 58 Q C 1.696 177.741 176.000 0.075 0.000 0.976 58 Q CA 1.414 57.254 55.803 0.061 0.000 0.858 58 Q CB -0.510 28.262 28.738 0.057 0.000 0.907 58 Q HN 0.470 nan 8.270 nan 0.000 0.433 59 Y N 0.272 120.571 120.300 -0.001 0.000 2.242 59 Y HA -0.109 4.440 4.550 -0.002 0.000 0.291 59 Y C 1.647 177.545 175.900 -0.003 0.000 1.137 59 Y CA 1.056 59.151 58.100 -0.007 0.000 1.181 59 Y CB -0.058 38.395 38.460 -0.012 0.000 0.989 59 Y HN 0.048 nan 8.280 nan 0.000 0.527 60 I N -1.081 119.480 120.570 -0.014 0.000 2.208 60 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 60 I C 2.225 178.272 176.117 -0.116 0.000 1.097 60 I CA 1.298 62.544 61.300 -0.090 0.000 1.363 60 I CB -0.628 37.389 38.000 0.027 0.000 1.051 60 I HN 0.076 nan 8.210 nan 0.000 0.413 61 V N 1.041 120.921 119.914 -0.057 0.000 2.255 61 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 61 V C 2.688 178.724 176.094 -0.096 0.000 1.051 61 V CA 2.449 64.721 62.300 -0.047 0.000 1.018 61 V CB -0.993 30.822 31.823 -0.013 0.000 0.641 61 V HN 0.630 nan 8.190 nan 0.000 0.445 62 S N 1.118 116.736 115.700 -0.137 0.000 2.382 62 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 62 S C 2.092 176.543 174.600 -0.249 0.000 1.027 62 S CA 1.697 59.802 58.200 -0.159 0.000 0.991 62 S CB -0.695 62.432 63.200 -0.121 0.000 0.823 62 S HN 0.743 nan 8.310 nan 0.000 0.469 63 S N 2.511 117.959 115.700 -0.420 0.000 2.371 63 S HA 0.069 4.538 4.470 -0.001 0.000 0.224 63 S C 1.909 176.402 174.600 -0.179 0.000 1.029 63 S CA 0.901 58.839 58.200 -0.437 0.000 0.978 63 S CB -0.979 61.834 63.200 -0.645 0.000 0.833 63 S HN 0.546 nan 8.310 nan 0.000 0.466 64 I N 2.123 122.662 120.570 -0.051 0.000 2.127 64 I HA -0.212 3.957 4.170 -0.001 0.000 0.241 64 I C 2.687 178.840 176.117 0.060 0.000 1.075 64 I CA 1.527 62.889 61.300 0.103 0.000 1.334 64 I CB -0.392 37.637 38.000 0.049 0.000 1.040 64 I HN 0.266 nan 8.210 nan 0.000 0.405 65 K N 0.806 121.193 120.400 -0.022 0.000 2.211 65 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 65 K C 2.199 178.763 176.600 -0.060 0.000 1.047 65 K CA 1.325 57.596 56.287 -0.028 0.000 0.935 65 K CB -0.205 32.271 32.500 -0.040 0.000 0.728 65 K HN 0.367 nan 8.250 nan 0.000 0.452 66 A N 0.551 123.285 122.820 -0.143 0.000 1.898 66 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 66 A C 1.751 179.191 177.584 -0.240 0.000 1.181 66 A CA 1.148 53.047 52.037 -0.229 0.000 0.620 66 A CB -0.581 18.203 19.000 -0.359 0.000 0.819 66 A HN 0.245 nan 8.150 nan 0.000 0.442 67 Y N -0.119 120.150 120.300 -0.052 0.000 2.293 67 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 67 Y C 2.342 178.226 175.900 -0.028 0.000 1.137 67 Y CA 1.600 59.677 58.100 -0.037 0.000 1.202 67 Y CB -0.206 38.232 38.460 -0.037 0.000 0.990 67 Y HN 0.290 nan 8.280 nan 0.000 0.537 68 K N 0.191 120.662 120.400 0.117 0.000 2.097 68 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 68 K C 0.761 177.380 176.600 0.030 0.000 1.050 68 K CA 1.338 57.664 56.287 0.065 0.000 0.938 68 K CB -0.006 32.520 32.500 0.044 0.000 0.718 68 K HN 0.206 nan 8.250 nan 0.000 0.442 69 N N 1.119 119.822 118.700 0.005 0.000 2.276 69 N HA 0.007 4.747 4.740 -0.001 0.000 0.212 69 N C -0.676 174.827 175.510 -0.011 0.000 1.127 69 N CA 0.227 53.272 53.050 -0.008 0.000 0.834 69 N CB 0.889 39.362 38.487 -0.022 0.000 1.014 69 N HN 0.064 nan 8.380 nan 0.000 0.491 70 K N -0.061 120.340 120.400 0.001 0.000 3.130 70 K HA -0.217 4.102 4.320 -0.001 0.000 0.282 70 K C 0.488 177.071 176.600 -0.027 0.000 1.145 70 K CA 0.651 56.940 56.287 0.002 0.000 0.831 70 K CB -1.959 30.546 32.500 0.008 0.000 1.226 70 K HN 0.537 nan 8.250 nan 0.000 0.478 71 E N 0.153 120.315 120.200 -0.063 0.000 2.358 71 E HA -0.032 4.317 4.350 -0.001 0.000 0.195 71 E C 0.297 176.830 176.600 -0.111 0.000 1.010 71 E CA 0.437 56.788 56.400 -0.082 0.000 0.856 71 E CB 0.142 29.785 29.700 -0.095 0.000 0.795 71 E HN 0.273 nan 8.360 nan 0.000 0.504 72 R N 0.895 121.302 120.500 -0.156 0.000 2.387 72 R HA 0.333 4.672 4.340 -0.001 0.000 0.314 72 R C -0.462 175.839 176.300 0.001 0.000 0.958 72 R CA -0.248 55.767 56.100 -0.143 0.000 0.846 72 R CB 1.831 31.888 30.300 -0.406 0.000 1.147 72 R HN 0.003 nan 8.270 nan 0.000 0.447 73 S N 0.849 116.564 115.700 0.024 0.000 2.794 73 S HA 0.819 5.288 4.470 -0.001 0.000 0.299 73 S C 0.062 174.689 174.600 0.045 0.000 1.179 73 S CA -0.343 57.885 58.200 0.045 0.000 0.838 73 S CB 1.629 64.842 63.200 0.021 0.000 1.206 73 S HN 0.899 nan 8.310 nan 0.000 0.523 74 G N -0.452 108.369 108.800 0.036 0.000 3.016 74 G HA2 0.327 4.286 3.960 -0.001 0.000 0.518 74 G HA3 0.327 4.286 3.960 -0.001 0.000 0.518 74 G C 0.996 175.916 174.900 0.033 0.000 1.586 74 G CA 0.346 45.463 45.100 0.028 0.000 1.051 74 G HN 2.627 nan 8.290 nan 0.000 0.572 75 G N -0.537 108.278 108.800 0.025 0.000 2.566 75 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.280 75 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.280 75 G C 1.288 176.196 174.900 0.014 0.000 1.225 75 G CA 0.729 45.844 45.100 0.024 0.000 0.966 75 G HN 1.647 nan 8.290 nan 0.000 0.560 76 L N 1.386 122.612 121.223 0.005 0.000 2.376 76 L HA 0.080 4.420 4.340 -0.001 0.000 0.219 76 L C 3.423 180.257 176.870 -0.061 0.000 1.133 76 L CA 1.525 56.334 54.840 -0.051 0.000 0.816 76 L CB -0.902 41.096 42.059 -0.100 0.000 0.933 76 L HN 0.816 nan 8.230 nan 0.000 0.449 77 A N 0.774 123.618 122.820 0.040 0.000 1.927 77 A HA -0.329 3.991 4.320 -0.001 0.000 0.220 77 A C 2.575 180.185 177.584 0.042 0.000 1.185 77 A CA 2.068 54.191 52.037 0.143 0.000 0.639 77 A CB -0.686 18.436 19.000 0.203 0.000 0.820 77 A HN 0.434 nan 8.150 nan 0.000 0.451 78 A N -0.754 122.076 122.820 0.017 0.000 1.958 78 A HA -0.091 4.228 4.320 -0.001 0.000 0.221 78 A C 2.246 179.802 177.584 -0.048 0.000 1.178 78 A CA 2.117 54.153 52.037 -0.003 0.000 0.642 78 A CB -1.013 17.987 19.000 0.001 0.000 0.816 78 A HN 0.515 nan 8.150 nan 0.000 0.453 79 V N -1.040 118.816 119.914 -0.097 0.000 2.295 79 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 79 V C 2.514 178.497 176.094 -0.184 0.000 1.049 79 V CA 2.314 64.533 62.300 -0.135 0.000 1.024 79 V CB -0.606 31.096 31.823 -0.202 0.000 0.648 79 V HN 0.662 nan 8.190 nan 0.000 0.447 80 M N -0.491 118.925 119.600 -0.306 0.000 2.419 80 M HA -0.025 4.454 4.480 -0.001 0.000 0.264 80 M C 2.007 178.127 176.300 -0.300 0.000 1.082 80 M CA 1.418 56.461 55.300 -0.428 0.000 1.119 80 M CB -0.672 31.375 32.600 -0.921 0.000 1.398 80 M HN 0.303 nan 8.290 nan 0.000 0.453 81 Q N -0.514 119.193 119.800 -0.155 0.000 2.096 81 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 81 Q C 1.908 177.907 176.000 -0.002 0.000 0.982 81 Q CA 1.996 57.808 55.803 0.015 0.000 0.850 81 Q CB -0.158 28.611 28.738 0.052 0.000 0.901 81 Q HN 0.673 nan 8.270 nan 0.000 0.422 82 A N 0.125 122.926 122.820 -0.031 0.000 1.898 82 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 82 A C 1.923 179.498 177.584 -0.015 0.000 1.181 82 A CA 1.610 53.637 52.037 -0.016 0.000 0.620 82 A CB -0.606 18.381 19.000 -0.021 0.000 0.819 82 A HN 0.413 nan 8.150 nan 0.000 0.442 83 Q N 0.091 119.871 119.800 -0.034 0.000 2.119 83 Q HA 0.016 4.355 4.340 -0.001 0.000 0.201 83 Q C 1.925 177.926 176.000 0.002 0.000 0.972 83 Q CA 2.136 57.929 55.803 -0.016 0.000 0.847 83 Q CB -0.590 28.135 28.738 -0.021 0.000 0.903 83 Q HN 0.513 nan 8.270 nan 0.000 0.433 84 A N -0.010 122.811 122.820 0.001 0.000 1.969 84 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 84 A C 2.213 179.818 177.584 0.035 0.000 1.169 84 A CA 1.638 53.697 52.037 0.036 0.000 0.635 84 A CB -0.834 18.221 19.000 0.090 0.000 0.810 84 A HN 0.585 nan 8.150 nan 0.000 0.445 85 S N 0.220 115.937 115.700 0.028 0.000 2.442 85 S HA -0.062 4.408 4.470 -0.001 0.000 0.236 85 S C 1.479 176.089 174.600 0.017 0.000 1.007 85 S CA 1.340 59.553 58.200 0.022 0.000 0.965 85 S CB -0.575 62.636 63.200 0.018 0.000 0.773 85 S HN 0.472 nan 8.310 nan 0.000 0.504 86 L N 0.383 121.615 121.223 0.015 0.000 2.599 86 L HA 0.319 4.659 4.340 -0.001 0.000 0.230 86 L C 0.159 177.039 176.870 0.016 0.000 1.141 86 L CA 0.187 55.036 54.840 0.014 0.000 0.877 86 L CB -0.319 41.747 42.059 0.013 0.000 1.009 86 L HN 0.231 nan 8.230 nan 0.000 0.447 87 L N -0.221 121.014 121.223 0.020 0.000 2.307 87 L HA 0.333 4.673 4.340 -0.001 0.000 0.284 87 L C 0.633 177.514 176.870 0.018 0.000 1.023 87 L CA -0.444 54.410 54.840 0.022 0.000 0.810 87 L CB 1.725 43.802 42.059 0.030 0.000 1.231 87 L HN 0.057 nan 8.230 nan 0.000 0.423 88 S N 0.113 115.822 115.700 0.015 0.000 2.624 88 S HA 0.149 4.619 4.470 -0.001 0.000 0.263 88 S C 0.535 175.143 174.600 0.014 0.000 1.287 88 S CA -0.703 57.504 58.200 0.012 0.000 0.990 88 S CB 1.204 64.409 63.200 0.009 0.000 0.950 88 S HN 0.592 nan 8.310 nan 0.000 0.561 89 D N 0.773 121.180 120.400 0.011 0.000 2.178 89 D HA -0.075 4.564 4.640 -0.001 0.000 0.201 89 D C 1.276 177.583 176.300 0.012 0.000 0.980 89 D CA 1.234 55.240 54.000 0.010 0.000 0.842 89 D CB -0.425 40.379 40.800 0.007 0.000 0.948 89 D HN 0.582 nan 8.370 nan 0.000 0.472 90 D N 0.722 121.128 120.400 0.010 0.000 2.084 90 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 90 D C 1.571 177.879 176.300 0.014 0.000 0.990 90 D CA 0.890 54.896 54.000 0.010 0.000 0.826 90 D CB -0.269 40.535 40.800 0.006 0.000 0.971 90 D HN 0.140 nan 8.370 nan 0.000 0.453 91 D N 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94 N CB -0.528 37.964 38.487 0.009 0.000 0.994 94 N HN 0.493 nan 8.380 nan 0.000 0.426 95 L N 0.696 121.968 121.223 0.082 0.000 2.042 95 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 95 L C 2.353 179.355 176.870 0.219 0.000 1.076 95 L CA 1.334 56.266 54.840 0.154 0.000 0.749 95 L CB -0.479 41.689 42.059 0.182 0.000 0.893 95 L HN 0.119 nan 8.230 nan 0.000 0.432 96 A N -0.242 122.670 122.820 0.154 0.000 1.930 96 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 96 A C 2.521 180.173 177.584 0.115 0.000 1.175 96 A CA 1.521 53.642 52.037 0.140 0.000 0.627 96 A CB -0.647 18.403 19.000 0.084 0.000 0.815 96 A HN 0.395 nan 8.150 nan 0.000 0.443 97 A N -1.241 121.636 122.820 0.095 0.000 1.933 97 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 97 A C 2.132 179.769 177.584 0.088 0.000 1.175 97 A CA 1.711 53.794 52.037 0.076 0.000 0.628 97 A CB -0.736 18.304 19.000 0.065 0.000 0.814 97 A HN 0.768 nan 8.150 nan 0.000 0.444 98 Y N -0.981 119.290 120.300 -0.048 0.000 2.130 98 Y HA -0.178 4.372 4.550 -0.001 0.000 0.287 98 Y C 2.163 178.002 175.900 -0.102 0.000 1.124 98 Y CA 1.652 59.674 58.100 -0.129 0.000 1.118 98 Y CB -0.807 37.496 38.460 -0.261 0.000 0.994 98 Y HN 0.310 nan 8.280 nan 0.000 0.497 99 Y N 0.849 120.962 120.300 -0.311 0.000 2.224 99 Y HA -0.209 4.340 4.550 -0.001 0.000 0.289 99 Y C 3.068 178.832 175.900 -0.225 0.000 1.146 99 Y CA 1.825 59.691 58.100 -0.391 0.000 1.182 99 Y CB -1.103 37.261 38.460 -0.159 0.000 0.983 99 Y HN 0.341 nan 8.280 nan 0.000 0.524 100 S N -1.035 114.691 115.700 0.043 0.000 2.442 100 S HA -0.152 4.317 4.470 -0.001 0.000 0.236 100 S C 1.863 176.452 174.600 -0.019 0.000 1.007 100 S CA 1.077 59.292 58.200 0.024 0.000 0.965 100 S CB -0.788 62.438 63.200 0.043 0.000 0.773 100 S HN 0.451 nan 8.310 nan 0.000 0.504 101 S N 0.487 116.152 115.700 -0.058 0.000 2.556 101 S HA 0.378 4.848 4.470 -0.001 0.000 0.216 101 S C 0.618 175.177 174.600 -0.068 0.000 0.970 101 S CA -0.658 57.516 58.200 -0.044 0.000 0.912 101 S CB -0.560 62.630 63.200 -0.017 0.000 0.790 101 S HN 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