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_Q 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 3.961 3.960 0.002 0.000 0.244 22 G C 0.000 174.915 174.900 0.025 0.000 0.946 22 G CA 0.000 45.115 45.100 0.025 0.000 0.502 23 D N 0.049 120.463 120.400 0.023 0.000 2.453 23 D HA 0.563 5.204 4.640 0.002 0.000 0.238 23 D C 1.194 177.508 176.300 0.024 0.000 1.088 23 D CA 0.163 54.174 54.000 0.017 0.000 0.854 23 D CB 1.467 42.271 40.800 0.006 0.000 1.076 23 D HN 0.553 nan 8.370 nan 0.000 0.533 24 A N 3.649 126.494 122.820 0.041 0.000 1.972 24 A HA -0.025 4.296 4.320 0.002 0.000 0.219 24 A C 2.020 179.627 177.584 0.037 0.000 1.169 24 A CA 1.811 53.898 52.037 0.083 0.000 0.635 24 A CB -0.346 18.715 19.000 0.101 0.000 0.810 24 A HN 0.620 nan 8.150 nan 0.000 0.446 25 A N -0.319 122.498 122.820 -0.005 0.000 1.968 25 A HA 0.267 4.588 4.320 0.002 0.000 0.217 25 A C 2.444 179.965 177.584 -0.105 0.000 1.169 25 A CA 1.673 53.675 52.037 -0.059 0.000 0.638 25 A CB -0.830 18.149 19.000 -0.036 0.000 0.812 25 A HN 0.975 nan 8.150 nan 0.000 0.446 26 A N -0.245 122.535 122.820 -0.067 0.000 1.902 26 A HA 0.124 4.445 4.320 0.002 0.000 0.217 26 A C 2.382 179.904 177.584 -0.103 0.000 1.181 26 A CA 1.874 53.870 52.037 -0.068 0.000 0.623 26 A CB -1.344 17.637 19.000 -0.032 0.000 0.818 26 A HN 0.677 nan 8.150 nan 0.000 0.443 27 G N -0.826 107.917 108.800 -0.095 0.000 2.446 27 G HA2 -0.313 3.648 3.960 0.002 0.000 0.217 27 G HA3 -0.313 3.648 3.960 0.002 0.000 0.217 27 G C 1.622 176.249 174.900 -0.454 0.000 1.168 27 G CA 1.144 46.169 45.100 -0.126 0.000 0.771 27 G HN 0.630 nan 8.290 nan 0.000 0.551 28 Q N 0.163 119.490 119.800 -0.789 0.000 2.077 28 Q HA -0.103 4.238 4.340 0.002 0.000 0.206 28 Q C 2.762 178.458 176.000 -0.507 0.000 0.989 28 Q CA 1.828 56.963 55.803 -1.114 0.000 0.853 28 Q CB -0.353 27.918 28.738 -0.779 0.000 0.907 28 Q HN 0.424 nan 8.270 nan 0.000 0.418 29 A N 0.240 122.883 122.820 -0.295 0.000 2.015 29 A HA -0.146 4.176 4.320 0.002 0.000 0.219 29 A C 1.935 179.443 177.584 -0.127 0.000 1.163 29 A CA 1.613 53.550 52.037 -0.168 0.000 0.646 29 A CB -0.268 18.664 19.000 -0.113 0.000 0.806 29 A HN 0.218 nan 8.150 nan 0.000 0.448 30 K N -0.131 120.190 120.400 -0.131 0.000 2.400 30 K HA 0.296 4.617 4.320 0.002 0.000 0.194 30 K C 1.366 177.946 176.600 -0.033 0.000 1.033 30 K CA 0.936 57.185 56.287 -0.062 0.000 1.021 30 K CB -0.275 32.205 32.500 -0.033 0.000 0.808 30 K HN 0.280 nan 8.250 nan 0.000 0.505 31 A N -0.250 122.516 122.820 -0.089 0.000 2.275 31 A HA 0.334 4.655 4.320 0.002 0.000 0.212 31 A C 1.980 179.605 177.584 0.068 0.000 1.201 31 A CA 0.761 52.809 52.037 0.018 0.000 0.843 31 A CB -0.421 18.527 19.000 -0.087 0.000 0.873 31 A HN 0.290 nan 8.150 nan 0.000 0.492 32 A N -0.307 122.522 122.820 0.014 0.000 1.892 32 A HA -0.153 4.168 4.320 0.002 0.000 0.218 32 A C 2.207 179.829 177.584 0.063 0.000 1.188 32 A CA 1.972 54.028 52.037 0.032 0.000 0.631 32 A CB -1.009 17.995 19.000 0.007 0.000 0.822 32 A HN 0.827 nan 8.150 nan 0.000 0.447 33 V N -0.337 119.614 119.914 0.062 0.000 2.626 33 V HA -0.230 3.891 4.120 0.002 0.000 0.252 33 V C 2.345 178.496 176.094 0.096 0.000 1.067 33 V CA 2.162 64.500 62.300 0.064 0.000 1.081 33 V CB -0.862 30.991 31.823 0.050 0.000 0.686 33 V HN 0.726 nan 8.190 nan 0.000 0.468 34 C N 0.528 119.922 119.300 0.156 0.000 2.422 34 C HA 0.000 4.461 4.460 0.002 0.000 0.279 34 C C 3.014 178.130 174.990 0.210 0.000 1.305 34 C CA 0.600 59.757 59.018 0.231 0.000 1.757 34 C CB -1.741 26.208 27.740 0.348 0.000 1.962 34 C HN 0.681 nan 8.230 nan 0.000 0.499 35 A N 1.047 123.976 122.820 0.181 0.000 2.024 35 A HA 0.051 4.372 4.320 0.002 0.000 0.220 35 A C 2.387 180.009 177.584 0.063 0.000 1.164 35 A CA 1.926 54.049 52.037 0.144 0.000 0.643 35 A CB -0.745 18.326 19.000 0.118 0.000 0.806 35 A HN 0.604 nan 8.150 nan 0.000 0.451 36 A N -1.452 121.389 122.820 0.036 0.000 1.940 36 A HA -0.175 4.146 4.320 0.002 0.000 0.219 36 A C 2.100 179.640 177.584 -0.074 0.000 1.176 36 A CA 1.918 53.945 52.037 -0.016 0.000 0.631 36 A CB -0.828 18.167 19.000 -0.008 0.000 0.814 36 A HN 0.644 nan 8.150 nan 0.000 0.446 37 C N -3.050 116.197 119.300 -0.089 0.000 3.097 37 C HA 0.289 4.750 4.460 0.002 0.000 0.335 37 C C 1.605 176.413 174.990 -0.303 0.000 1.283 37 C CA 0.011 58.907 59.018 -0.202 0.000 1.778 37 C CB -0.674 26.955 27.740 -0.186 0.000 2.365 37 C HN 0.683 nan 8.230 nan 0.000 0.627 38 H N 0.548 119.650 119.070 0.053 0.000 2.784 38 H HA 0.355 4.912 4.556 0.002 0.000 0.273 38 H C 1.172 176.520 175.328 0.032 0.000 1.112 38 H CA 1.078 57.136 56.048 0.017 0.000 1.162 38 H CB 0.421 30.128 29.762 -0.091 0.000 1.586 38 H HN 0.505 nan 8.280 nan 0.000 0.548 39 G N 0.439 109.306 108.800 0.112 0.000 2.712 39 G HA2 -0.137 3.825 3.960 0.002 0.000 0.686 39 G HA3 -0.137 3.825 3.960 0.002 0.000 0.686 39 G C 0.873 175.860 174.900 0.144 0.000 1.321 39 G CA -0.174 44.983 45.100 0.095 0.000 0.813 39 G HN 0.348 nan 8.290 nan 0.000 0.599 40 A N -0.222 122.662 122.820 0.107 0.000 2.019 40 A HA 0.181 4.502 4.320 0.002 0.000 0.219 40 A C 1.723 179.398 177.584 0.152 0.000 1.164 40 A CA 2.458 54.566 52.037 0.119 0.000 0.644 40 A CB -0.321 18.724 19.000 0.075 0.000 0.805 40 A HN 1.376 nan 8.150 nan 0.000 0.449 41 D N -3.968 116.516 120.400 0.140 0.000 2.469 41 D HA 0.386 5.027 4.640 0.002 0.000 0.215 41 D C 0.961 177.353 176.300 0.154 0.000 1.154 41 D CA 0.592 54.665 54.000 0.121 0.000 0.832 41 D CB 0.096 40.941 40.800 0.076 0.000 1.008 41 D HN 0.512 nan 8.370 nan 0.000 0.506 42 G N 0.332 109.274 108.800 0.236 0.000 2.176 42 G HA2 -0.280 3.681 3.960 0.002 0.000 0.253 42 G HA3 -0.280 3.681 3.960 0.002 0.000 0.253 42 G C -0.269 174.695 174.900 0.107 0.000 0.979 42 G CA -0.343 44.895 45.100 0.231 0.000 0.641 42 G HN 0.304 nan 8.290 nan 0.000 0.530 43 N N 1.141 119.899 118.700 0.096 0.000 2.419 43 N HA 0.660 5.401 4.740 0.002 0.000 0.277 43 N C 0.497 176.048 175.510 0.070 0.000 1.006 43 N CA 0.558 53.651 53.050 0.070 0.000 0.923 43 N CB 1.556 40.072 38.487 0.049 0.000 1.140 43 N HN 0.659 nan 8.380 nan 0.000 0.488 44 A N 0.967 123.834 122.820 0.078 0.000 2.366 44 A HA 0.342 4.663 4.320 0.002 0.000 0.249 44 A C 1.197 178.781 177.584 -0.000 0.000 1.084 44 A CA 0.023 52.092 52.037 0.053 0.000 0.794 44 A CB 0.133 19.198 19.000 0.110 0.000 1.034 44 A HN 0.733 nan 8.150 nan 0.000 0.491 45 T N -1.294 113.219 114.554 -0.069 0.000 2.971 45 T HA 0.319 4.670 4.350 0.002 0.000 0.252 45 T C 0.376 175.002 174.700 -0.123 0.000 1.022 45 T CA 0.142 62.195 62.100 -0.078 0.000 0.980 45 T CB -0.323 68.500 68.868 -0.076 0.000 1.044 45 T HN 0.388 nan 8.240 nan 0.000 0.501 46 I N 3.195 123.622 120.570 -0.238 0.000 2.365 46 I HA 0.372 4.543 4.170 0.002 0.000 0.291 46 I C -2.515 173.561 176.117 -0.069 0.000 1.004 46 I CA -2.814 58.314 61.300 -0.287 0.000 1.311 46 I CB 1.325 38.858 38.000 -0.779 0.000 1.401 46 I HN -0.066 nan 8.210 nan 0.000 0.491 47 P HA 0.108 nan 4.420 nan 0.000 0.268 47 P C 0.763 178.165 177.300 0.170 0.000 1.204 47 P CA 0.523 63.666 63.100 0.072 0.000 0.768 47 P CB 0.732 32.457 31.700 0.042 0.000 0.842 48 G N 1.090 109.986 108.800 0.160 0.000 2.213 48 G HA2 -0.238 3.723 3.960 0.002 0.000 0.236 48 G HA3 -0.238 3.723 3.960 0.002 0.000 0.236 48 G C -0.252 174.748 174.900 0.165 0.000 0.991 48 G CA -0.451 44.740 45.100 0.151 0.000 0.629 48 G HN 0.486 nan 8.290 nan 0.000 0.517 49 Y N 2.239 122.536 120.300 -0.005 0.000 2.334 49 Y HA 0.551 5.101 4.550 0.000 0.000 0.328 49 Y C -1.713 174.213 175.900 0.043 0.000 1.130 49 Y CA -2.098 55.995 58.100 -0.012 0.000 1.163 49 Y CB 1.868 40.275 38.460 -0.088 0.000 1.207 49 Y HN 0.015 nan 8.280 nan 0.000 0.471 50 P HA 0.150 nan 4.420 nan 0.000 0.288 50 P C -1.212 176.218 177.300 0.218 0.000 1.267 50 P CA -0.622 62.593 63.100 0.192 0.000 0.815 50 P CB 0.969 32.761 31.700 0.153 0.000 0.989 51 N N 1.883 120.653 118.700 0.116 0.000 2.492 51 N HA 0.103 4.844 4.740 0.002 0.000 0.260 51 N C 0.987 176.493 175.510 -0.007 0.000 1.215 51 N CA -0.017 53.074 53.050 0.067 0.000 0.923 51 N CB 0.699 39.214 38.487 0.046 0.000 1.092 51 N HN 0.419 nan 8.380 nan 0.000 0.448 52 L N 0.165 121.330 121.223 -0.095 0.000 2.672 52 L HA 0.211 4.552 4.340 0.002 0.000 0.236 52 L C 0.905 177.749 176.870 -0.044 0.000 1.092 52 L CA -0.098 54.629 54.840 -0.189 0.000 0.887 52 L CB 0.049 41.731 42.059 -0.628 0.000 1.168 52 L HN 0.409 nan 8.230 nan 0.000 0.502 53 K N 1.570 121.982 120.400 0.020 0.000 2.466 53 K HA 0.108 4.430 4.320 0.002 0.000 0.278 53 K C 1.155 177.773 176.600 0.029 0.000 1.048 53 K CA 1.053 57.376 56.287 0.059 0.000 1.088 53 K CB 0.190 32.718 32.500 0.046 0.000 0.884 53 K HN 0.254 nan 8.250 nan 0.000 0.478 54 G N 2.393 111.206 108.800 0.022 0.000 2.184 54 G HA2 -0.319 3.642 3.960 0.002 0.000 0.264 54 G HA3 -0.319 3.642 3.960 0.002 0.000 0.264 54 G C 0.017 174.931 174.900 0.024 0.000 0.975 54 G CA 0.597 45.704 45.100 0.012 0.000 0.642 54 G HN 0.664 nan 8.290 nan 0.000 0.536 55 Q N 1.109 120.935 119.800 0.042 0.000 2.421 55 Q HA 0.321 4.662 4.340 0.002 0.000 0.255 55 Q C 0.785 176.833 176.000 0.081 0.000 1.013 55 Q CA -0.180 55.660 55.803 0.062 0.000 0.895 55 Q CB 0.320 29.114 28.738 0.095 0.000 1.271 55 Q HN 0.442 nan 8.270 nan 0.000 0.460 56 N N 2.598 121.352 118.700 0.089 0.000 2.359 56 N HA -0.147 4.594 4.740 0.002 0.000 0.261 56 N C 0.396 175.980 175.510 0.123 0.000 1.267 56 N CA 0.439 53.545 53.050 0.094 0.000 0.864 56 N CB 0.559 39.099 38.487 0.088 0.000 1.063 56 N HN 0.849 nan 8.380 nan 0.000 0.474 57 E N 3.105 123.354 120.200 0.083 0.000 2.051 57 E HA -0.253 4.098 4.350 0.002 0.000 0.192 57 E C 1.347 177.989 176.600 0.071 0.000 0.991 57 E CA 1.437 57.881 56.400 0.074 0.000 0.799 57 E CB 0.133 29.865 29.700 0.053 0.000 0.748 57 E HN 0.724 nan 8.360 nan 0.000 0.449 58 Q N -0.830 119.014 119.800 0.073 0.000 2.170 58 Q HA -0.205 4.136 4.340 0.002 0.000 0.203 58 Q C 1.906 177.947 176.000 0.068 0.000 0.976 58 Q CA 1.443 57.281 55.803 0.060 0.000 0.858 58 Q CB -0.234 28.538 28.738 0.057 0.000 0.907 58 Q HN 0.413 nan 8.270 nan 0.000 0.433 59 Y N 1.018 121.322 120.300 0.007 0.000 2.242 59 Y HA -0.174 4.377 4.550 0.001 0.000 0.291 59 Y C 1.750 177.655 175.900 0.007 0.000 1.137 59 Y CA 1.123 59.224 58.100 0.002 0.000 1.181 59 Y CB -0.052 38.406 38.460 -0.002 0.000 0.989 59 Y HN 0.006 nan 8.280 nan 0.000 0.527 60 I N -1.190 119.344 120.570 -0.059 0.000 2.179 60 I HA -0.320 3.851 4.170 0.002 0.000 0.242 60 I C 2.244 178.282 176.117 -0.131 0.000 1.088 60 I CA 1.310 62.541 61.300 -0.116 0.000 1.357 60 I CB -0.619 37.391 38.000 0.016 0.000 1.051 60 I HN 0.055 nan 8.210 nan 0.000 0.409 61 V N 0.985 120.859 119.914 -0.067 0.000 2.255 61 V HA -0.307 3.814 4.120 0.002 0.000 0.247 61 V C 2.680 178.719 176.094 -0.091 0.000 1.051 61 V CA 2.406 64.677 62.300 -0.048 0.000 1.018 61 V CB -0.919 30.895 31.823 -0.015 0.000 0.641 61 V HN 0.628 nan 8.190 nan 0.000 0.445 62 S N 1.040 116.660 115.700 -0.134 0.000 2.383 62 S HA -0.195 4.276 4.470 0.002 0.000 0.227 62 S C 2.135 176.599 174.600 -0.227 0.000 1.026 62 S CA 1.630 59.742 58.200 -0.147 0.000 0.981 62 S CB -0.706 62.429 63.200 -0.108 0.000 0.818 62 S HN 0.738 nan 8.310 nan 0.000 0.472 63 S N 2.406 117.868 115.700 -0.397 0.000 2.383 63 S HA 0.060 4.531 4.470 0.002 0.000 0.227 63 S C 1.918 176.437 174.600 -0.134 0.000 1.026 63 S CA 0.938 58.907 58.200 -0.386 0.000 0.981 63 S CB -0.973 61.859 63.200 -0.612 0.000 0.818 63 S HN 0.563 nan 8.310 nan 0.000 0.472 64 I N 1.727 122.278 120.570 -0.032 0.000 2.226 64 I HA -0.171 4.000 4.170 0.002 0.000 0.245 64 I C 2.704 178.863 176.117 0.069 0.000 1.100 64 I CA 1.385 62.752 61.300 0.113 0.000 1.374 64 I CB -0.318 37.710 38.000 0.047 0.000 1.057 64 I HN 0.287 nan 8.210 nan 0.000 0.413 65 K N 0.847 121.236 120.400 -0.018 0.000 2.147 65 K HA -0.118 4.203 4.320 0.002 0.000 0.205 65 K C 2.254 178.823 176.600 -0.052 0.000 1.049 65 K CA 1.310 57.583 56.287 -0.024 0.000 0.936 65 K CB -0.188 32.290 32.500 -0.035 0.000 0.722 65 K HN 0.315 nan 8.250 nan 0.000 0.446 66 A N 0.536 123.278 122.820 -0.130 0.000 1.902 66 A HA -0.174 4.147 4.320 0.002 0.000 0.217 66 A C 1.804 179.254 177.584 -0.224 0.000 1.181 66 A CA 1.286 53.198 52.037 -0.209 0.000 0.623 66 A CB -0.696 18.110 19.000 -0.324 0.000 0.818 66 A HN 0.252 nan 8.150 nan 0.000 0.443 67 Y N -0.133 120.140 120.300 -0.045 0.000 2.145 67 Y HA -0.170 4.380 4.550 0.001 0.000 0.286 67 Y C 2.409 178.295 175.900 -0.023 0.000 1.145 67 Y CA 1.781 59.862 58.100 -0.031 0.000 1.148 67 Y CB -0.410 38.032 38.460 -0.030 0.000 0.981 67 Y HN 0.256 nan 8.280 nan 0.000 0.507 68 K N 0.193 120.665 120.400 0.119 0.000 2.063 68 K HA -0.178 4.143 4.320 0.002 0.000 0.208 68 K C 0.895 177.515 176.600 0.032 0.000 1.048 68 K CA 1.646 57.972 56.287 0.064 0.000 0.928 68 K CB -0.138 32.387 32.500 0.043 0.000 0.713 68 K HN 0.231 nan 8.250 nan 0.000 0.442 69 N N 1.412 120.117 118.700 0.008 0.000 2.362 69 N HA -0.005 4.736 4.740 0.002 0.000 0.204 69 N C -0.789 174.714 175.510 -0.012 0.000 1.166 69 N CA 0.356 53.401 53.050 -0.007 0.000 0.831 69 N CB 0.455 38.929 38.487 -0.022 0.000 1.008 69 N HN 0.165 nan 8.380 nan 0.000 0.472 70 K N 0.179 120.581 120.400 0.003 0.000 3.012 70 K HA -0.224 4.097 4.320 0.002 0.000 0.259 70 K C -0.004 176.580 176.600 -0.026 0.000 0.989 70 K CA 0.637 56.927 56.287 0.004 0.000 0.728 70 K CB -1.376 31.130 32.500 0.011 0.000 1.260 70 K HN 0.465 nan 8.250 nan 0.000 0.480 71 E N 0.208 120.367 120.200 -0.069 0.000 2.479 71 E HA 0.029 4.380 4.350 0.002 0.000 0.193 71 E C -0.001 176.527 176.600 -0.121 0.000 1.049 71 E CA 0.186 56.532 56.400 -0.090 0.000 0.870 71 E CB 0.326 29.965 29.700 -0.102 0.000 0.944 71 E HN 0.256 nan 8.360 nan 0.000 0.492 72 R N 0.974 121.386 120.500 -0.146 0.000 2.439 72 R HA 0.294 4.635 4.340 0.002 0.000 0.310 72 R C -0.416 175.883 176.300 -0.002 0.000 0.955 72 R CA -0.335 55.690 56.100 -0.126 0.000 0.853 72 R CB 1.838 31.937 30.300 -0.335 0.000 1.171 72 R HN -0.014 nan 8.270 nan 0.000 0.449 73 S N 1.296 116.999 115.700 0.005 0.000 2.758 73 S HA 0.568 5.039 4.470 0.002 0.000 0.292 73 S C 1.233 175.850 174.600 0.029 0.000 1.131 73 S CA -0.128 58.084 58.200 0.020 0.000 0.997 73 S CB 1.467 64.670 63.200 0.006 0.000 1.111 73 S HN 0.700 nan 8.310 nan 0.000 0.552 74 G N 1.174 109.986 108.800 0.021 0.000 3.725 74 G HA2 -0.135 3.827 3.960 0.002 0.000 0.331 74 G HA3 -0.135 3.827 3.960 0.002 0.000 0.331 74 G C 0.717 175.625 174.900 0.013 0.000 0.871 74 G CA 0.609 45.720 45.100 0.018 0.000 0.725 74 G HN 1.717 nan 8.290 nan 0.000 1.346 75 G N -1.191 107.610 108.800 0.002 0.000 3.058 75 G HA2 0.561 4.522 3.960 0.002 0.000 0.316 75 G HA3 0.561 4.522 3.960 0.002 0.000 0.316 75 G C 0.251 175.133 174.900 -0.030 0.000 0.951 75 G CA 0.059 45.153 45.100 -0.010 0.000 1.535 75 G HN 0.657 nan 8.290 nan 0.000 0.500 76 L N 0.075 121.267 121.223 -0.052 0.000 3.488 76 L HA 0.013 4.354 4.340 0.002 0.000 0.396 76 L C 2.338 179.141 176.870 -0.113 0.000 1.003 76 L CA 0.577 55.343 54.840 -0.123 0.000 1.799 76 L CB -0.723 41.201 42.059 -0.225 0.000 2.581 76 L HN 0.426 nan 8.230 nan 0.000 0.537 77 A N 0.591 123.398 122.820 -0.022 0.000 1.972 77 A HA -0.033 4.288 4.320 0.002 0.000 0.219 77 A C 2.225 179.837 177.584 0.047 0.000 1.169 77 A CA 2.076 54.162 52.037 0.082 0.000 0.635 77 A CB -0.382 18.746 19.000 0.213 0.000 0.810 77 A HN 0.440 nan 8.150 nan 0.000 0.446 78 A N -0.594 122.237 122.820 0.019 0.000 1.972 78 A HA 0.019 4.340 4.320 0.002 0.000 0.219 78 A C 2.175 179.747 177.584 -0.020 0.000 1.169 78 A CA 1.648 53.694 52.037 0.016 0.000 0.635 78 A CB -0.786 18.220 19.000 0.010 0.000 0.810 78 A HN 0.371 nan 8.150 nan 0.000 0.446 79 V N -0.701 119.178 119.914 -0.058 0.000 2.407 79 V HA -0.265 3.856 4.120 0.002 0.000 0.248 79 V C 2.538 178.569 176.094 -0.105 0.000 1.055 79 V CA 2.344 64.601 62.300 -0.072 0.000 1.049 79 V CB -0.545 31.227 31.823 -0.085 0.000 0.662 79 V HN 0.697 nan 8.190 nan 0.000 0.455 80 M N -0.228 119.254 119.600 -0.197 0.000 2.334 80 M HA -0.064 4.417 4.480 0.002 0.000 0.266 80 M C 2.096 178.275 176.300 -0.203 0.000 1.082 80 M CA 1.602 56.711 55.300 -0.319 0.000 1.141 80 M CB -0.646 31.496 32.600 -0.763 0.000 1.380 80 M HN 0.377 nan 8.290 nan 0.000 0.440 81 Q N -0.111 119.656 119.800 -0.056 0.000 2.061 81 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 81 Q C 1.874 177.890 176.000 0.026 0.000 0.984 81 Q CA 2.227 58.072 55.803 0.071 0.000 0.846 81 Q CB -0.293 28.510 28.738 0.108 0.000 0.902 81 Q HN 0.624 nan 8.270 nan 0.000 0.421 82 A N 0.506 123.326 122.820 0.001 0.000 1.877 82 A HA -0.283 4.038 4.320 0.002 0.000 0.216 82 A C 2.008 179.592 177.584 0.001 0.000 1.186 82 A CA 1.800 53.838 52.037 0.002 0.000 0.620 82 A CB -0.851 18.147 19.000 -0.004 0.000 0.822 82 A HN 0.556 nan 8.150 nan 0.000 0.443 83 Q N 0.090 119.881 119.800 -0.014 0.000 2.061 83 Q HA -0.079 4.262 4.340 0.002 0.000 0.204 83 Q C 2.020 178.025 176.000 0.008 0.000 0.984 83 Q CA 2.540 58.340 55.803 -0.005 0.000 0.846 83 Q CB -0.722 28.007 28.738 -0.016 0.000 0.902 83 Q HN 0.538 nan 8.270 nan 0.000 0.421 84 A N 0.192 123.017 122.820 0.008 0.000 1.940 84 A HA -0.218 4.103 4.320 0.002 0.000 0.219 84 A C 2.274 179.880 177.584 0.036 0.000 1.176 84 A CA 2.219 54.278 52.037 0.037 0.000 0.631 84 A CB -1.235 17.817 19.000 0.087 0.000 0.814 84 A HN 0.665 nan 8.150 nan 0.000 0.446 85 S N -0.162 115.557 115.700 0.031 0.000 2.440 85 S HA -0.079 4.393 4.470 0.002 0.000 0.238 85 S C 1.468 176.080 174.600 0.019 0.000 1.010 85 S CA 1.509 59.724 58.200 0.025 0.000 0.972 85 S CB -0.617 62.595 63.200 0.021 0.000 0.774 85 S HN 0.495 nan 8.310 nan 0.000 0.501 86 L N 0.252 121.486 121.223 0.019 0.000 2.592 86 L HA 0.423 4.764 4.340 0.002 0.000 0.227 86 L C 0.106 176.987 176.870 0.019 0.000 1.127 86 L CA -0.060 54.790 54.840 0.017 0.000 0.884 86 L CB -0.192 41.876 42.059 0.016 0.000 1.065 86 L HN 0.240 nan 8.230 nan 0.000 0.457 87 L N 0.272 121.509 121.223 0.023 0.000 2.282 87 L HA 0.348 4.689 4.340 0.002 0.000 0.288 87 L C 0.660 177.543 176.870 0.021 0.000 1.033 87 L CA -0.389 54.466 54.840 0.025 0.000 0.807 87 L CB 1.717 43.795 42.059 0.033 0.000 1.209 87 L HN 0.092 nan 8.230 nan 0.000 0.423 88 S N 0.253 115.964 115.700 0.018 0.000 2.645 88 S HA 0.146 4.617 4.470 0.002 0.000 0.266 88 S C 0.555 175.165 174.600 0.015 0.000 1.258 88 S CA -0.657 57.552 58.200 0.014 0.000 0.990 88 S CB 1.290 64.497 63.200 0.011 0.000 0.967 88 S HN 0.593 nan 8.310 nan 0.000 0.556 89 D N 0.680 121.087 120.400 0.012 0.000 2.144 89 D HA -0.061 4.580 4.640 0.002 0.000 0.199 89 D C 1.248 177.557 176.300 0.014 0.000 0.984 89 D CA 1.249 55.256 54.000 0.012 0.000 0.834 89 D CB -0.366 40.439 40.800 0.008 0.000 0.955 89 D HN 0.586 nan 8.370 nan 0.000 0.465 90 D N 0.469 120.876 120.400 0.012 0.000 2.117 90 D HA -0.106 4.535 4.640 0.002 0.000 0.198 90 D C 1.532 177.842 176.300 0.017 0.000 0.982 90 D CA 0.725 54.733 54.000 0.013 0.000 0.828 90 D CB -0.217 40.588 40.800 0.008 0.000 0.967 90 D HN 0.121 nan 8.370 nan 0.000 0.464 91 D N 0.423 120.834 120.400 0.018 0.000 2.116 91 D HA -0.129 4.512 4.640 0.002 0.000 0.193 91 D C 2.277 178.601 176.300 0.039 0.000 0.998 91 D CA 0.558 54.572 54.000 0.024 0.000 0.836 91 D CB -0.292 40.523 40.800 0.024 0.000 0.951 91 D HN 0.282 nan 8.370 nan 0.000 0.449 92 I N 0.958 121.550 120.570 0.036 0.000 2.226 92 I HA -0.261 3.910 4.170 0.002 0.000 0.245 92 I C 2.483 178.628 176.117 0.046 0.000 1.100 92 I CA 1.059 62.385 61.300 0.042 0.000 1.374 92 I CB -0.275 37.741 38.000 0.027 0.000 1.057 92 I HN -0.066 nan 8.210 nan 0.000 0.413 93 A N 1.047 123.888 122.820 0.035 0.000 1.902 93 A HA -0.205 4.116 4.320 0.002 0.000 0.217 93 A C 2.077 179.689 177.584 0.048 0.000 1.181 93 A CA 1.920 53.978 52.037 0.036 0.000 0.623 93 A CB -0.609 18.406 19.000 0.025 0.000 0.818 93 A HN 0.411 nan 8.150 nan 0.000 0.443 94 N N 0.046 118.773 118.700 0.044 0.000 2.171 94 N HA -0.037 4.704 4.740 0.002 0.000 0.184 94 N C 1.692 177.250 175.510 0.081 0.000 1.021 94 N CA 1.196 54.274 53.050 0.046 0.000 0.854 94 N CB -0.518 37.981 38.487 0.020 0.000 0.994 94 N HN 0.474 nan 8.380 nan 0.000 0.426 95 L N 0.926 122.208 121.223 0.099 0.000 2.042 95 L HA -0.168 4.173 4.340 0.002 0.000 0.210 95 L C 2.421 179.435 176.870 0.240 0.000 1.076 95 L CA 1.347 56.299 54.840 0.186 0.000 0.749 95 L CB -0.515 41.669 42.059 0.209 0.000 0.893 95 L HN 0.117 nan 8.230 nan 0.000 0.432 96 A N -0.109 122.806 122.820 0.160 0.000 1.877 96 A HA -0.203 4.118 4.320 0.002 0.000 0.216 96 A C 2.532 180.183 177.584 0.112 0.000 1.186 96 A CA 1.851 53.967 52.037 0.133 0.000 0.620 96 A CB -0.820 18.226 19.000 0.077 0.000 0.822 96 A HN 0.412 nan 8.150 nan 0.000 0.443 97 A N -1.498 121.377 122.820 0.092 0.000 1.902 97 A HA -0.098 4.223 4.320 0.002 0.000 0.217 97 A C 2.140 179.772 177.584 0.079 0.000 1.181 97 A CA 1.777 53.857 52.037 0.072 0.000 0.623 97 A CB -0.799 18.237 19.000 0.061 0.000 0.818 97 A HN 0.746 nan 8.150 nan 0.000 0.443 98 Y N -0.746 119.523 120.300 -0.051 0.000 2.070 98 Y HA -0.250 4.301 4.550 0.002 0.000 0.279 98 Y C 2.208 178.013 175.900 -0.159 0.000 1.134 98 Y CA 1.859 59.869 58.100 -0.149 0.000 1.113 98 Y CB -0.918 37.377 38.460 -0.276 0.000 0.981 98 Y HN 0.351 nan 8.280 nan 0.000 0.487 99 Y N 0.514 120.681 120.300 -0.222 0.000 2.224 99 Y HA -0.222 4.329 4.550 0.002 0.000 0.289 99 Y C 3.054 178.840 175.900 -0.190 0.000 1.146 99 Y CA 1.862 59.780 58.100 -0.303 0.000 1.182 99 Y CB -1.033 37.355 38.460 -0.121 0.000 0.983 99 Y HN 0.328 nan 8.280 nan 0.000 0.524 100 S N -1.149 114.571 115.700 0.034 0.000 2.423 100 S HA -0.148 4.323 4.470 0.002 0.000 0.231 100 S C 1.956 176.546 174.600 -0.018 0.000 1.014 100 S CA 0.979 59.195 58.200 0.028 0.000 0.965 100 S CB -0.803 62.424 63.200 0.045 0.000 0.785 100 S HN 0.450 nan 8.310 nan 0.000 0.495 101 S N 0.862 116.525 115.700 -0.061 0.000 2.558 101 S HA 0.323 4.795 4.470 0.002 0.000 0.217 101 S C 0.725 175.272 174.600 -0.089 0.000 0.975 101 S CA -0.572 57.593 58.200 -0.058 0.000 0.912 101 S CB -0.659 62.519 63.200 -0.037 0.000 0.776 101 S HN 0.480 nan 8.310 nan 0.000 0.526 102 L N 0.000 121.133 121.223 -0.150 0.000 0.000 102 L HA 0.000 4.341 4.340 0.002 0.000 0.000 102 L CA 0.000 54.762 54.840 -0.131 0.000 0.000 102 L CB 0.000 41.953 42.059 -0.177 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000