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_3 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 0.000 174.914 174.900 0.023 0.000 0.946 22 G CA 0.000 45.114 45.100 0.024 0.000 0.502 23 D N -0.051 120.362 120.400 0.021 0.000 2.453 23 D HA 0.586 5.227 4.640 0.002 0.000 0.238 23 D C 1.175 177.487 176.300 0.021 0.000 1.088 23 D CA 0.204 54.214 54.000 0.015 0.000 0.854 23 D CB 1.330 42.133 40.800 0.005 0.000 1.076 23 D HN 0.575 nan 8.370 nan 0.000 0.533 24 A N 3.694 126.536 122.820 0.037 0.000 1.933 24 A HA -0.015 4.306 4.320 0.002 0.000 0.218 24 A C 2.051 179.660 177.584 0.041 0.000 1.175 24 A CA 1.817 53.898 52.037 0.074 0.000 0.628 24 A CB -0.450 18.602 19.000 0.086 0.000 0.814 24 A HN 0.628 nan 8.150 nan 0.000 0.444 25 A N -0.346 122.476 122.820 0.003 0.000 1.930 25 A HA 0.245 4.566 4.320 0.002 0.000 0.217 25 A C 2.441 179.972 177.584 -0.089 0.000 1.175 25 A CA 1.782 53.793 52.037 -0.042 0.000 0.627 25 A CB -0.812 18.173 19.000 -0.025 0.000 0.815 25 A HN 0.980 nan 8.150 nan 0.000 0.443 26 A N -0.424 122.360 122.820 -0.061 0.000 1.930 26 A HA 0.191 4.512 4.320 0.002 0.000 0.217 26 A C 2.361 179.882 177.584 -0.105 0.000 1.175 26 A CA 1.712 53.708 52.037 -0.069 0.000 0.627 26 A CB -1.249 17.730 19.000 -0.035 0.000 0.815 26 A HN 0.657 nan 8.150 nan 0.000 0.443 27 G N -0.599 108.142 108.800 -0.097 0.000 2.418 27 G HA2 -0.292 3.669 3.960 0.002 0.000 0.217 27 G HA3 -0.292 3.669 3.960 0.002 0.000 0.217 27 G C 1.600 176.254 174.900 -0.410 0.000 1.158 27 G CA 1.139 46.162 45.100 -0.128 0.000 0.771 27 G HN 0.641 nan 8.290 nan 0.000 0.545 28 Q N 0.314 119.719 119.800 -0.658 0.000 2.112 28 Q HA -0.081 4.260 4.340 0.002 0.000 0.206 28 Q C 2.706 178.356 176.000 -0.584 0.000 0.987 28 Q CA 1.949 57.046 55.803 -1.177 0.000 0.858 28 Q CB -0.385 27.878 28.738 -0.790 0.000 0.905 28 Q HN 0.400 nan 8.270 nan 0.000 0.420 29 A N 0.673 123.300 122.820 -0.321 0.000 1.933 29 A HA -0.206 4.115 4.320 0.002 0.000 0.218 29 A C 2.029 179.521 177.584 -0.152 0.000 1.175 29 A CA 1.831 53.755 52.037 -0.188 0.000 0.628 29 A CB -0.523 18.405 19.000 -0.120 0.000 0.814 29 A HN 0.323 nan 8.150 nan 0.000 0.444 30 K N 0.360 120.671 120.400 -0.148 0.000 2.217 30 K HA 0.134 4.455 4.320 0.002 0.000 0.202 30 K C 1.648 178.219 176.600 -0.048 0.000 1.051 30 K CA 1.334 57.576 56.287 -0.074 0.000 0.952 30 K CB -0.508 31.967 32.500 -0.042 0.000 0.736 30 K HN 0.302 nan 8.250 nan 0.000 0.453 31 A N 0.163 122.914 122.820 -0.115 0.000 2.209 31 A HA 0.168 4.489 4.320 0.002 0.000 0.212 31 A C 2.147 179.758 177.584 0.046 0.000 1.158 31 A CA 1.145 53.182 52.037 0.000 0.000 0.742 31 A CB -0.694 18.235 19.000 -0.118 0.000 0.790 31 A HN 0.378 nan 8.150 nan 0.000 0.472 32 A N -0.361 122.450 122.820 -0.015 0.000 1.892 32 A HA -0.140 4.181 4.320 0.002 0.000 0.218 32 A C 2.171 179.785 177.584 0.050 0.000 1.188 32 A CA 1.916 53.959 52.037 0.010 0.000 0.631 32 A CB -1.022 17.971 19.000 -0.013 0.000 0.822 32 A HN 0.451 nan 8.150 nan 0.000 0.447 33 V N -0.617 119.326 119.914 0.049 0.000 2.469 33 V HA -0.331 3.790 4.120 0.002 0.000 0.251 33 V C 2.511 178.661 176.094 0.094 0.000 1.064 33 V CA 2.201 64.536 62.300 0.058 0.000 1.066 33 V CB -0.720 31.130 31.823 0.045 0.000 0.667 33 V HN 0.773 nan 8.190 nan 0.000 0.461 34 C N -0.443 118.950 119.300 0.153 0.000 2.464 34 C HA 0.146 4.607 4.460 0.002 0.000 0.278 34 C C 2.877 178.007 174.990 0.234 0.000 1.375 34 C CA 0.179 59.337 59.018 0.233 0.000 1.761 34 C CB -1.326 26.623 27.740 0.350 0.000 1.944 34 C HN 0.612 nan 8.230 nan 0.000 0.509 35 A N 0.882 123.824 122.820 0.202 0.000 2.121 35 A HA 0.209 4.530 4.320 0.002 0.000 0.218 35 A C 2.299 179.954 177.584 0.118 0.000 1.154 35 A CA 1.580 53.732 52.037 0.191 0.000 0.679 35 A CB -0.520 18.576 19.000 0.160 0.000 0.795 35 A HN 0.557 nan 8.150 nan 0.000 0.458 36 A N -1.358 121.510 122.820 0.080 0.000 1.969 36 A HA -0.082 4.239 4.320 0.002 0.000 0.218 36 A C 2.118 179.715 177.584 0.022 0.000 1.169 36 A CA 1.688 53.750 52.037 0.041 0.000 0.635 36 A CB -0.759 18.259 19.000 0.030 0.000 0.810 36 A HN 0.595 nan 8.150 nan 0.000 0.445 37 C N -2.476 116.829 119.300 0.008 0.000 2.487 37 C HA 0.200 4.661 4.460 0.002 0.000 0.311 37 C C 2.145 177.094 174.990 -0.069 0.000 1.367 37 C CA 0.348 59.355 59.018 -0.017 0.000 1.865 37 C CB -0.936 26.726 27.740 -0.130 0.000 2.277 37 C HN 0.671 nan 8.230 nan 0.000 0.521 38 H N 0.754 119.891 119.070 0.112 0.000 2.553 38 H HA 0.315 4.872 4.556 0.001 0.000 0.265 38 H C 1.353 176.730 175.328 0.082 0.000 0.964 38 H CA 1.232 57.317 56.048 0.063 0.000 1.156 38 H CB -0.054 29.673 29.762 -0.057 0.000 1.411 38 H HN 0.585 nan 8.280 nan 0.000 0.558 39 G N -0.089 108.819 108.800 0.179 0.000 2.699 39 G HA2 -0.110 3.851 3.960 0.002 0.000 0.686 39 G HA3 -0.110 3.851 3.960 0.002 0.000 0.686 39 G C 0.873 175.881 174.900 0.179 0.000 1.301 39 G CA -0.087 45.098 45.100 0.142 0.000 0.816 39 G HN 0.364 nan 8.290 nan 0.000 0.595 40 A N -0.494 122.407 122.820 0.135 0.000 1.972 40 A HA 0.239 4.561 4.320 0.002 0.000 0.219 40 A C 1.501 179.191 177.584 0.176 0.000 1.169 40 A CA 2.492 54.611 52.037 0.137 0.000 0.635 40 A CB -0.071 18.983 19.000 0.090 0.000 0.810 40 A HN 0.800 nan 8.150 nan 0.000 0.446 41 D N -2.915 117.582 120.400 0.163 0.000 2.804 41 D HA 0.414 5.056 4.640 0.002 0.000 0.308 41 D C 0.760 177.163 176.300 0.172 0.000 1.371 41 D CA 0.776 54.867 54.000 0.151 0.000 0.823 41 D CB 0.492 41.343 40.800 0.084 0.000 1.126 41 D HN 0.420 nan 8.370 nan 0.000 0.467 42 G N 0.878 109.843 108.800 0.274 0.000 2.176 42 G HA2 -0.309 3.653 3.960 0.002 0.000 0.253 42 G HA3 -0.309 3.653 3.960 0.002 0.000 0.253 42 G C 0.132 175.096 174.900 0.107 0.000 0.979 42 G CA -0.451 44.780 45.100 0.217 0.000 0.641 42 G HN 0.418 nan 8.290 nan 0.000 0.530 43 N N 1.281 120.047 118.700 0.110 0.000 2.439 43 N HA 0.588 5.329 4.740 0.002 0.000 0.249 43 N C 0.425 175.991 175.510 0.094 0.000 1.003 43 N CA 0.123 53.224 53.050 0.084 0.000 0.942 43 N CB 0.999 39.523 38.487 0.062 0.000 1.115 43 N HN 0.544 nan 8.380 nan 0.000 0.505 44 A N 1.342 124.226 122.820 0.106 0.000 2.304 44 A HA 0.334 4.655 4.320 0.002 0.000 0.271 44 A C 1.054 178.668 177.584 0.050 0.000 1.091 44 A CA -0.184 51.915 52.037 0.103 0.000 0.812 44 A CB 0.375 19.479 19.000 0.173 0.000 1.056 44 A HN 0.736 nan 8.150 nan 0.000 0.489 45 T N -1.188 113.367 114.554 0.001 0.000 3.009 45 T HA 0.289 4.640 4.350 0.002 0.000 0.267 45 T C 0.321 174.958 174.700 -0.104 0.000 0.942 45 T CA -0.011 62.069 62.100 -0.033 0.000 0.883 45 T CB -0.470 68.382 68.868 -0.027 0.000 1.192 45 T HN 0.405 nan 8.240 nan 0.000 0.524 46 I N 3.538 123.978 120.570 -0.216 0.000 2.533 46 I HA 0.240 4.411 4.170 0.002 0.000 0.284 46 I C -2.350 173.586 176.117 -0.300 0.000 1.109 46 I CA -2.241 58.800 61.300 -0.431 0.000 1.412 46 I CB 0.585 37.933 38.000 -1.087 0.000 1.396 46 I HN -0.056 nan 8.210 nan 0.000 0.543 47 P HA 0.019 nan 4.420 nan 0.000 0.264 47 P C 0.783 178.122 177.300 0.064 0.000 1.193 47 P CA 0.685 63.758 63.100 -0.045 0.000 0.763 47 P CB 0.610 32.286 31.700 -0.040 0.000 0.810 48 G N 1.531 110.405 108.800 0.122 0.000 2.205 48 G HA2 -0.277 3.684 3.960 0.002 0.000 0.261 48 G HA3 -0.277 3.684 3.960 0.002 0.000 0.261 48 G C -0.103 174.973 174.900 0.294 0.000 0.980 48 G CA -0.384 44.827 45.100 0.184 0.000 0.632 48 G HN 0.499 nan 8.290 nan 0.000 0.533 49 Y N 2.086 122.383 120.300 -0.005 0.000 2.299 49 Y HA 0.478 5.029 4.550 0.001 0.000 0.326 49 Y C -1.418 174.504 175.900 0.037 0.000 1.164 49 Y CA -1.943 56.151 58.100 -0.010 0.000 1.234 49 Y CB 1.426 39.846 38.460 -0.068 0.000 1.219 49 Y HN 0.047 nan 8.280 nan 0.000 0.497 50 P HA 0.160 nan 4.420 nan 0.000 0.286 50 P C -1.491 175.914 177.300 0.174 0.000 1.261 50 P CA -0.566 62.624 63.100 0.150 0.000 0.821 50 P CB 1.161 32.934 31.700 0.121 0.000 1.013 51 N N 1.171 119.930 118.700 0.098 0.000 2.508 51 N HA 0.151 4.892 4.740 0.002 0.000 0.264 51 N C 0.905 176.398 175.510 -0.029 0.000 1.216 51 N CA -0.453 52.630 53.050 0.056 0.000 0.943 51 N CB 0.803 39.315 38.487 0.041 0.000 1.113 51 N HN 0.382 nan 8.380 nan 0.000 0.447 52 L N 0.724 121.870 121.223 -0.128 0.000 2.672 52 L HA 0.153 4.494 4.340 0.002 0.000 0.236 52 L C 0.812 177.631 176.870 -0.085 0.000 1.092 52 L CA -0.007 54.679 54.840 -0.256 0.000 0.887 52 L CB 0.053 41.642 42.059 -0.783 0.000 1.168 52 L HN 0.516 nan 8.230 nan 0.000 0.502 53 K N 1.503 121.901 120.400 -0.004 0.000 2.436 53 K HA 0.123 4.444 4.320 0.002 0.000 0.282 53 K C 1.044 177.657 176.600 0.022 0.000 1.044 53 K CA 0.974 57.291 56.287 0.048 0.000 1.028 53 K CB 0.250 32.776 32.500 0.044 0.000 0.919 53 K HN 0.236 nan 8.250 nan 0.000 0.474 54 G N 2.565 111.375 108.800 0.017 0.000 2.162 54 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 54 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 54 G C -0.004 174.908 174.900 0.019 0.000 0.976 54 G CA 0.572 45.676 45.100 0.007 0.000 0.655 54 G HN 0.672 nan 8.290 nan 0.000 0.533 55 Q N 0.548 120.369 119.800 0.036 0.000 2.392 55 Q HA 0.414 4.755 4.340 0.002 0.000 0.262 55 Q C 0.608 176.654 176.000 0.077 0.000 1.003 55 Q CA -0.045 55.792 55.803 0.056 0.000 0.888 55 Q CB 0.300 29.087 28.738 0.082 0.000 1.260 55 Q HN 0.475 nan 8.270 nan 0.000 0.435 56 N N 2.067 120.816 118.700 0.082 0.000 2.301 56 N HA -0.147 4.594 4.740 0.002 0.000 0.267 56 N C 0.629 176.214 175.510 0.124 0.000 1.304 56 N CA 0.736 53.840 53.050 0.089 0.000 0.851 56 N CB 0.494 39.030 38.487 0.082 0.000 1.070 56 N HN 0.790 nan 8.380 nan 0.000 0.483 57 E N 2.293 122.543 120.200 0.083 0.000 2.049 57 E HA -0.341 4.011 4.350 0.002 0.000 0.198 57 E C 1.039 177.684 176.600 0.075 0.000 1.007 57 E CA 1.536 57.982 56.400 0.075 0.000 0.809 57 E CB 0.098 29.830 29.700 0.054 0.000 0.749 57 E HN 0.722 nan 8.360 nan 0.000 0.450 58 Q N -0.828 119.018 119.800 0.077 0.000 2.224 58 Q HA -0.152 4.189 4.340 0.002 0.000 0.203 58 Q C 1.650 177.699 176.000 0.083 0.000 0.970 58 Q CA 1.310 57.152 55.803 0.065 0.000 0.865 58 Q CB -0.409 28.364 28.738 0.058 0.000 0.922 58 Q HN 0.451 nan 8.270 nan 0.000 0.445 59 Y N 0.522 120.824 120.300 0.004 0.000 2.163 59 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 59 Y C 1.688 177.590 175.900 0.004 0.000 1.136 59 Y CA 1.157 59.256 58.100 -0.001 0.000 1.147 59 Y CB -0.225 38.231 38.460 -0.006 0.000 0.987 59 Y HN 0.040 nan 8.280 nan 0.000 0.509 60 I N -0.913 119.636 120.570 -0.035 0.000 2.194 60 I HA -0.381 3.790 4.170 0.002 0.000 0.246 60 I C 2.255 178.290 176.117 -0.136 0.000 1.093 60 I CA 1.558 62.788 61.300 -0.116 0.000 1.355 60 I CB -0.610 37.401 38.000 0.017 0.000 1.046 60 I HN 0.120 nan 8.210 nan 0.000 0.413 61 V N 0.756 120.630 119.914 -0.068 0.000 2.237 61 V HA -0.305 3.816 4.120 0.002 0.000 0.245 61 V C 2.666 178.706 176.094 -0.090 0.000 1.046 61 V CA 2.279 64.550 62.300 -0.048 0.000 1.007 61 V CB -0.908 30.908 31.823 -0.012 0.000 0.638 61 V HN 0.645 nan 8.190 nan 0.000 0.445 62 S N 1.480 117.109 115.700 -0.119 0.000 2.365 62 S HA -0.263 4.208 4.470 0.002 0.000 0.225 62 S C 2.151 176.614 174.600 -0.228 0.000 1.039 62 S CA 2.214 60.329 58.200 -0.141 0.000 1.033 62 S CB -0.902 62.238 63.200 -0.101 0.000 0.887 62 S HN 0.752 nan 8.310 nan 0.000 0.447 63 S N 2.568 118.023 115.700 -0.408 0.000 2.355 63 S HA 0.023 4.494 4.470 0.002 0.000 0.222 63 S C 1.956 176.482 174.600 -0.123 0.000 1.031 63 S CA 1.132 59.090 58.200 -0.404 0.000 0.993 63 S CB -1.068 61.758 63.200 -0.624 0.000 0.859 63 S HN 0.587 nan 8.310 nan 0.000 0.453 64 I N 2.064 122.613 120.570 -0.034 0.000 2.208 64 I HA -0.218 3.953 4.170 0.002 0.000 0.245 64 I C 2.715 178.879 176.117 0.077 0.000 1.097 64 I CA 1.519 62.882 61.300 0.105 0.000 1.363 64 I CB -0.368 37.653 38.000 0.035 0.000 1.051 64 I HN 0.298 nan 8.210 nan 0.000 0.413 65 K N 0.885 121.277 120.400 -0.012 0.000 2.097 65 K HA -0.120 4.201 4.320 0.002 0.000 0.205 65 K C 2.336 178.907 176.600 -0.048 0.000 1.050 65 K CA 1.320 57.595 56.287 -0.020 0.000 0.938 65 K CB -0.283 32.196 32.500 -0.035 0.000 0.718 65 K HN 0.311 nan 8.250 nan 0.000 0.442 66 A N 1.202 123.945 122.820 -0.127 0.000 1.884 66 A HA -0.238 4.083 4.320 0.002 0.000 0.219 66 A C 1.988 179.452 177.584 -0.200 0.000 1.197 66 A CA 1.732 53.641 52.037 -0.213 0.000 0.637 66 A CB -1.017 17.759 19.000 -0.373 0.000 0.827 66 A HN 0.284 nan 8.150 nan 0.000 0.450 67 Y N -0.261 120.006 120.300 -0.054 0.000 2.145 67 Y HA -0.197 4.354 4.550 0.002 0.000 0.286 67 Y C 2.438 178.320 175.900 -0.030 0.000 1.145 67 Y CA 1.847 59.922 58.100 -0.041 0.000 1.148 67 Y CB -0.478 37.955 38.460 -0.045 0.000 0.981 67 Y HN 0.346 nan 8.280 nan 0.000 0.507 68 K N 0.211 120.689 120.400 0.130 0.000 2.074 68 K HA -0.196 4.125 4.320 0.002 0.000 0.209 68 K C 1.044 177.664 176.600 0.033 0.000 1.048 68 K CA 1.763 58.089 56.287 0.065 0.000 0.926 68 K CB -0.161 32.364 32.500 0.042 0.000 0.713 68 K HN 0.232 nan 8.250 nan 0.000 0.444 69 N N 1.607 120.313 118.700 0.009 0.000 2.370 69 N HA -0.040 4.701 4.740 0.002 0.000 0.198 69 N C -0.802 174.702 175.510 -0.009 0.000 1.156 69 N CA 0.620 53.666 53.050 -0.007 0.000 0.839 69 N CB 0.198 38.671 38.487 -0.024 0.000 0.989 69 N HN 0.257 nan 8.380 nan 0.000 0.468 70 K N 0.019 120.424 120.400 0.009 0.000 3.311 70 K HA -0.239 4.082 4.320 0.002 0.000 0.270 70 K C 0.012 176.597 176.600 -0.025 0.000 0.927 70 K CA 0.943 57.237 56.287 0.011 0.000 0.706 70 K CB -2.114 30.397 32.500 0.017 0.000 1.418 70 K HN 0.315 nan 8.250 nan 0.000 0.459 71 E N 0.256 120.412 120.200 -0.073 0.000 2.472 71 E HA 0.056 4.407 4.350 0.002 0.000 0.196 71 E C -0.139 176.387 176.600 -0.123 0.000 1.033 71 E CA -0.104 56.241 56.400 -0.093 0.000 0.886 71 E CB 0.371 30.008 29.700 -0.105 0.000 0.944 71 E HN 0.347 nan 8.360 nan 0.000 0.492 72 R N 1.015 121.417 120.500 -0.162 0.000 2.265 72 R HA 0.374 4.715 4.340 0.002 0.000 0.328 72 R C -0.655 175.639 176.300 -0.010 0.000 0.969 72 R CA -0.227 55.790 56.100 -0.139 0.000 0.832 72 R CB 1.812 31.912 30.300 -0.333 0.000 1.139 72 R HN -0.110 nan 8.270 nan 0.000 0.457 73 S N 1.012 116.711 115.700 -0.002 0.000 2.654 73 S HA 0.702 5.173 4.470 0.002 0.000 0.283 73 S C 0.445 175.062 174.600 0.029 0.000 1.180 73 S CA -0.003 58.206 58.200 0.015 0.000 1.021 73 S CB 1.761 64.963 63.200 0.003 0.000 1.018 73 S HN 0.903 nan 8.310 nan 0.000 0.532 74 G N 0.786 109.603 108.800 0.027 0.000 2.749 74 G HA2 0.197 4.158 3.960 0.002 0.000 0.242 74 G HA3 0.197 4.158 3.960 0.002 0.000 0.242 74 G C 0.439 175.357 174.900 0.031 0.000 1.364 74 G CA -0.094 45.021 45.100 0.025 0.000 0.888 74 G HN 1.936 nan 8.290 nan 0.000 0.566 75 G N -1.521 107.293 108.800 0.024 0.000 2.479 75 G HA2 0.082 4.043 3.960 0.002 0.000 0.200 75 G HA3 0.082 4.043 3.960 0.002 0.000 0.200 75 G C 0.578 175.496 174.900 0.029 0.000 0.183 75 G CA 0.387 45.502 45.100 0.024 0.000 1.081 75 G HN 1.524 nan 8.290 nan 0.000 0.495 76 L N 2.392 123.630 121.223 0.024 0.000 2.544 76 L HA 0.164 4.505 4.340 0.002 0.000 0.240 76 L C 2.148 179.021 176.870 0.005 0.000 1.421 76 L CA 0.368 55.215 54.840 0.011 0.000 1.206 76 L CB -0.476 41.584 42.059 0.002 0.000 1.463 76 L HN 0.814 nan 8.230 nan 0.000 0.437 77 A N 0.858 123.715 122.820 0.061 0.000 2.121 77 A HA -0.083 4.238 4.320 0.002 0.000 0.218 77 A C 2.401 180.031 177.584 0.075 0.000 1.154 77 A CA 1.289 53.415 52.037 0.148 0.000 0.679 77 A CB -0.027 19.127 19.000 0.257 0.000 0.795 77 A HN 0.644 nan 8.150 nan 0.000 0.458 78 A N -0.272 122.568 122.820 0.033 0.000 1.940 78 A HA -0.057 4.264 4.320 0.002 0.000 0.219 78 A C 2.138 179.701 177.584 -0.035 0.000 1.176 78 A CA 1.798 53.843 52.037 0.012 0.000 0.631 78 A CB -0.859 18.148 19.000 0.011 0.000 0.814 78 A HN 0.407 nan 8.150 nan 0.000 0.446 79 V N -0.955 118.915 119.914 -0.073 0.000 2.392 79 V HA -0.273 3.848 4.120 0.002 0.000 0.249 79 V C 2.499 178.491 176.094 -0.171 0.000 1.059 79 V CA 2.404 64.636 62.300 -0.113 0.000 1.051 79 V CB -0.568 31.164 31.823 -0.152 0.000 0.658 79 V HN 0.694 nan 8.190 nan 0.000 0.455 80 M N -0.545 118.898 119.600 -0.262 0.000 2.466 80 M HA 0.033 4.514 4.480 0.002 0.000 0.265 80 M C 2.072 178.183 176.300 -0.314 0.000 1.122 80 M CA 1.407 56.458 55.300 -0.415 0.000 1.157 80 M CB -0.458 31.608 32.600 -0.890 0.000 1.352 80 M HN 0.323 nan 8.290 nan 0.000 0.464 81 Q N -0.044 119.676 119.800 -0.133 0.000 2.135 81 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 81 Q C 1.743 177.744 176.000 0.001 0.000 0.981 81 Q CA 1.988 57.815 55.803 0.040 0.000 0.856 81 Q CB -0.193 28.608 28.738 0.105 0.000 0.902 81 Q HN 0.625 nan 8.270 nan 0.000 0.425 82 A N 0.339 123.143 122.820 -0.028 0.000 1.930 82 A HA -0.169 4.152 4.320 0.002 0.000 0.217 82 A C 1.981 179.550 177.584 -0.024 0.000 1.175 82 A CA 1.219 53.245 52.037 -0.019 0.000 0.627 82 A CB -0.305 18.681 19.000 -0.023 0.000 0.815 82 A HN 0.415 nan 8.150 nan 0.000 0.443 83 Q N -0.652 119.117 119.800 -0.051 0.000 2.172 83 Q HA 0.041 4.382 4.340 0.002 0.000 0.200 83 Q C 2.134 178.121 176.000 -0.021 0.000 0.964 83 Q CA 1.372 57.152 55.803 -0.039 0.000 0.855 83 Q CB -0.502 28.200 28.738 -0.059 0.000 0.918 83 Q HN 0.653 nan 8.270 nan 0.000 0.444 84 A N 0.226 123.034 122.820 -0.021 0.000 2.178 84 A HA 0.028 4.349 4.320 0.002 0.000 0.211 84 A C 2.283 179.883 177.584 0.027 0.000 1.157 84 A CA 0.618 52.664 52.037 0.015 0.000 0.780 84 A CB -0.064 18.970 19.000 0.057 0.000 0.828 84 A HN 0.217 nan 8.150 nan 0.000 0.476 85 S N 0.595 116.308 115.700 0.021 0.000 2.368 85 S HA -0.211 4.260 4.470 0.002 0.000 0.226 85 S C 1.522 176.132 174.600 0.017 0.000 1.044 85 S CA 2.050 60.262 58.200 0.021 0.000 1.062 85 S CB -0.384 62.825 63.200 0.015 0.000 0.931 85 S HN 0.690 nan 8.310 nan 0.000 0.440 86 L N -0.326 120.905 121.223 0.014 0.000 2.585 86 L HA 0.451 4.792 4.340 0.002 0.000 0.226 86 L C 0.269 177.146 176.870 0.013 0.000 1.113 86 L CA 0.165 55.012 54.840 0.012 0.000 0.876 86 L CB -1.159 40.906 42.059 0.009 0.000 1.072 86 L HN 0.100 nan 8.230 nan 0.000 0.468 87 L N 1.971 123.204 121.223 0.016 0.000 2.513 87 L HA 0.146 4.487 4.340 0.002 0.000 0.272 87 L C 1.128 178.008 176.870 0.016 0.000 1.187 87 L CA 0.080 54.931 54.840 0.019 0.000 0.895 87 L CB 0.442 42.516 42.059 0.025 0.000 1.147 87 L HN 0.490 nan 8.230 nan 0.000 0.483 88 S N 1.111 116.820 115.700 0.014 0.000 2.624 88 S HA 0.104 4.575 4.470 0.002 0.000 0.263 88 S C 0.657 175.265 174.600 0.013 0.000 1.287 88 S CA -0.732 57.475 58.200 0.011 0.000 0.990 88 S CB 1.271 64.476 63.200 0.008 0.000 0.950 88 S HN 0.599 nan 8.310 nan 0.000 0.561 89 D N 0.349 120.755 120.400 0.010 0.000 2.178 89 D HA -0.069 4.573 4.640 0.002 0.000 0.202 89 D C 1.410 177.718 176.300 0.012 0.000 0.974 89 D CA 1.075 55.081 54.000 0.010 0.000 0.841 89 D CB -0.269 40.535 40.800 0.007 0.000 0.953 89 D HN 0.699 nan 8.370 nan 0.000 0.478 90 D N 0.272 120.678 120.400 0.011 0.000 2.103 90 D HA -0.134 4.507 4.640 0.002 0.000 0.199 90 D C 1.214 177.522 176.300 0.014 0.000 0.978 90 D CA 0.766 54.773 54.000 0.011 0.000 0.829 90 D CB 0.240 41.044 40.800 0.007 0.000 0.981 90 D HN -0.014 nan 8.370 nan 0.000 0.464 91 D N 0.557 120.966 120.400 0.015 0.000 2.104 91 D HA -0.135 4.506 4.640 0.002 0.000 0.194 91 D C 2.267 178.587 176.300 0.033 0.000 0.994 91 D CA 0.574 54.586 54.000 0.019 0.000 0.830 91 D CB -0.339 40.472 40.800 0.019 0.000 0.959 91 D HN 0.368 nan 8.370 nan 0.000 0.452 92 I N 0.867 121.456 120.570 0.032 0.000 2.163 92 I HA -0.301 3.870 4.170 0.002 0.000 0.243 92 I C 2.459 178.602 176.117 0.044 0.000 1.085 92 I CA 1.255 62.578 61.300 0.038 0.000 1.347 92 I CB -0.315 37.699 38.000 0.024 0.000 1.044 92 I HN -0.053 nan 8.210 nan 0.000 0.408 93 A N 1.006 123.846 122.820 0.033 0.000 1.902 93 A HA -0.205 4.116 4.320 0.002 0.000 0.217 93 A C 2.059 179.671 177.584 0.046 0.000 1.181 93 A CA 1.941 53.999 52.037 0.035 0.000 0.623 93 A CB -0.665 18.350 19.000 0.024 0.000 0.818 93 A HN 0.418 nan 8.150 nan 0.000 0.443 94 N N 0.218 118.942 118.700 0.040 0.000 2.120 94 N HA -0.098 4.643 4.740 0.002 0.000 0.188 94 N C 1.623 177.177 175.510 0.073 0.000 1.024 94 N CA 1.391 54.466 53.050 0.040 0.000 0.852 94 N CB -0.568 37.928 38.487 0.015 0.000 1.003 94 N HN 0.494 nan 8.380 nan 0.000 0.424 95 L N 0.648 121.927 121.223 0.094 0.000 2.046 95 L HA -0.120 4.221 4.340 0.002 0.000 0.208 95 L C 2.398 179.414 176.870 0.243 0.000 1.077 95 L CA 1.258 56.205 54.840 0.178 0.000 0.747 95 L CB -0.498 41.687 42.059 0.209 0.000 0.896 95 L HN 0.118 nan 8.230 nan 0.000 0.432 96 A N -0.027 122.892 122.820 0.165 0.000 1.877 96 A HA -0.209 4.112 4.320 0.002 0.000 0.216 96 A C 2.552 180.204 177.584 0.114 0.000 1.186 96 A CA 1.816 53.937 52.037 0.140 0.000 0.620 96 A CB -0.866 18.182 19.000 0.080 0.000 0.822 96 A HN 0.400 nan 8.150 nan 0.000 0.443 97 A N -1.215 121.658 122.820 0.090 0.000 1.917 97 A HA -0.170 4.151 4.320 0.002 0.000 0.219 97 A C 2.152 179.780 177.584 0.072 0.000 1.182 97 A CA 1.947 54.025 52.037 0.070 0.000 0.633 97 A CB -0.913 18.123 19.000 0.059 0.000 0.819 97 A HN 0.820 nan 8.150 nan 0.000 0.448 98 Y N -0.815 119.449 120.300 -0.060 0.000 2.070 98 Y HA -0.266 4.284 4.550 0.000 0.000 0.279 98 Y C 2.234 178.036 175.900 -0.163 0.000 1.134 98 Y CA 1.938 59.941 58.100 -0.162 0.000 1.113 98 Y CB -0.952 37.328 38.460 -0.300 0.000 0.981 98 Y HN 0.347 nan 8.280 nan 0.000 0.487 99 Y N 0.764 120.900 120.300 -0.273 0.000 2.165 99 Y HA -0.244 4.308 4.550 0.003 0.000 0.286 99 Y C 3.098 178.874 175.900 -0.207 0.000 1.155 99 Y CA 1.922 59.814 58.100 -0.346 0.000 1.164 99 Y CB -1.183 37.188 38.460 -0.149 0.000 0.978 99 Y HN 0.345 nan 8.280 nan 0.000 0.513 100 S N -0.911 114.809 115.700 0.034 0.000 2.419 100 S HA -0.190 4.282 4.470 0.002 0.000 0.233 100 S C 2.017 176.604 174.600 -0.021 0.000 1.016 100 S CA 1.196 59.408 58.200 0.021 0.000 0.974 100 S CB -0.895 62.331 63.200 0.042 0.000 0.786 100 S HN 0.497 nan 8.310 nan 0.000 0.492 101 S N 1.096 116.758 115.700 -0.062 0.000 2.501 101 S HA 0.300 4.771 4.470 0.002 0.000 0.220 101 S C 0.813 175.367 174.600 -0.078 0.000 0.997 101 S CA -0.454 57.714 58.200 -0.053 0.000 0.919 101 S CB -0.663 62.516 63.200 -0.036 0.000 0.778 101 S HN 0.503 nan 8.310 nan 0.000 0.523 102 L N 0.000 121.140 121.223 -0.139 0.000 0.000 102 L HA 0.000 4.341 4.340 0.002 0.000 0.000 102 L CA 0.000 54.768 54.840 -0.120 0.000 0.000 102 L CB 0.000 41.945 42.059 -0.189 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000