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_I 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 3.960 3.960 0.000 0.000 0.244 22 G C 0.000 174.914 174.900 0.024 0.000 0.946 22 G CA 0.000 45.114 45.100 0.024 0.000 0.502 23 D N 0.060 120.473 120.400 0.021 0.000 2.441 23 D HA 0.570 5.210 4.640 0.000 0.000 0.231 23 D C 1.195 177.511 176.300 0.025 0.000 1.073 23 D CA 0.174 54.184 54.000 0.017 0.000 0.850 23 D CB 1.384 42.187 40.800 0.006 0.000 1.062 23 D HN 0.566 nan 8.370 nan 0.000 0.524 24 A N 3.723 126.568 122.820 0.042 0.000 1.972 24 A HA 0.009 4.329 4.320 0.000 0.000 0.219 24 A C 2.046 179.665 177.584 0.058 0.000 1.169 24 A CA 1.714 53.802 52.037 0.084 0.000 0.635 24 A CB -0.360 18.697 19.000 0.094 0.000 0.810 24 A HN 0.625 nan 8.150 nan 0.000 0.446 25 A N -0.054 122.776 122.820 0.016 0.000 1.873 25 A HA 0.188 4.508 4.320 0.000 0.000 0.215 25 A C 2.492 180.034 177.584 -0.070 0.000 1.186 25 A CA 1.926 53.949 52.037 -0.023 0.000 0.616 25 A CB -0.986 18.005 19.000 -0.015 0.000 0.823 25 A HN 1.036 nan 8.150 nan 0.000 0.442 26 A N -0.535 122.255 122.820 -0.050 0.000 1.972 26 A HA 0.152 4.473 4.320 0.000 0.000 0.219 26 A C 2.343 179.864 177.584 -0.104 0.000 1.169 26 A CA 1.838 53.838 52.037 -0.063 0.000 0.635 26 A CB -1.230 17.750 19.000 -0.032 0.000 0.810 26 A HN 0.684 nan 8.150 nan 0.000 0.446 27 G N -1.144 107.596 108.800 -0.101 0.000 2.404 27 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 27 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 27 G C 1.615 176.223 174.900 -0.487 0.000 1.174 27 G CA 0.959 45.972 45.100 -0.146 0.000 0.780 27 G HN 0.471 nan 8.290 nan 0.000 0.537 28 Q N 0.733 120.116 119.800 -0.696 0.000 2.112 28 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 28 Q C 2.789 178.461 176.000 -0.547 0.000 0.987 28 Q CA 1.883 57.030 55.803 -1.094 0.000 0.858 28 Q CB -0.476 27.884 28.738 -0.630 0.000 0.905 28 Q HN 0.384 nan 8.270 nan 0.000 0.420 29 A N 0.700 123.338 122.820 -0.304 0.000 1.902 29 A HA -0.182 4.138 4.320 0.000 0.000 0.217 29 A C 2.071 179.559 177.584 -0.160 0.000 1.181 29 A CA 1.944 53.872 52.037 -0.183 0.000 0.623 29 A CB -0.398 18.533 19.000 -0.114 0.000 0.818 29 A HN 0.297 nan 8.150 nan 0.000 0.443 30 K N 0.045 120.348 120.400 -0.162 0.000 2.366 30 K HA 0.223 4.543 4.320 0.000 0.000 0.198 30 K C 1.639 178.192 176.600 -0.077 0.000 1.044 30 K CA 1.082 57.313 56.287 -0.092 0.000 0.973 30 K CB -0.376 32.088 32.500 -0.061 0.000 0.767 30 K HN 0.299 nan 8.250 nan 0.000 0.475 31 A N 0.317 123.037 122.820 -0.167 0.000 2.168 31 A HA 0.094 4.414 4.320 0.000 0.000 0.215 31 A C 2.170 179.761 177.584 0.012 0.000 1.152 31 A CA 1.211 53.204 52.037 -0.074 0.000 0.716 31 A CB -0.705 18.104 19.000 -0.319 0.000 0.794 31 A HN 0.376 nan 8.150 nan 0.000 0.465 32 A N 0.390 123.189 122.820 -0.034 0.000 1.903 32 A HA -0.176 4.144 4.320 0.000 0.000 0.219 32 A C 2.344 179.956 177.584 0.046 0.000 1.191 32 A CA 2.603 54.643 52.037 0.005 0.000 0.638 32 A CB -1.435 17.556 19.000 -0.016 0.000 0.823 32 A HN 1.211 nan 8.150 nan 0.000 0.451 33 V N -2.317 117.623 119.914 0.044 0.000 2.469 33 V HA -0.293 3.828 4.120 0.000 0.000 0.251 33 V C 2.272 178.425 176.094 0.098 0.000 1.064 33 V CA 1.990 64.324 62.300 0.058 0.000 1.066 33 V CB -2.001 29.848 31.823 0.043 0.000 0.667 33 V HN 0.609 nan 8.190 nan 0.000 0.461 34 C N 1.125 120.516 119.300 0.152 0.000 2.446 34 C HA 0.340 4.800 4.460 0.000 0.000 0.279 34 C C 3.267 178.406 174.990 0.247 0.000 1.366 34 C CA 0.415 59.574 59.018 0.234 0.000 1.763 34 C CB -1.535 26.400 27.740 0.324 0.000 1.929 34 C HN 0.685 nan 8.230 nan 0.000 0.509 35 A N 1.126 124.070 122.820 0.207 0.000 2.019 35 A HA 0.101 4.421 4.320 0.000 0.000 0.219 35 A C 2.368 180.026 177.584 0.123 0.000 1.164 35 A CA 1.805 53.955 52.037 0.188 0.000 0.644 35 A CB -0.709 18.380 19.000 0.148 0.000 0.805 35 A HN 0.579 nan 8.150 nan 0.000 0.449 36 A N -1.587 121.287 122.820 0.091 0.000 2.019 36 A HA -0.130 4.190 4.320 0.000 0.000 0.219 36 A C 2.049 179.660 177.584 0.045 0.000 1.164 36 A CA 1.807 53.878 52.037 0.055 0.000 0.644 36 A CB -0.761 18.266 19.000 0.045 0.000 0.805 36 A HN 0.614 nan 8.150 nan 0.000 0.449 37 C N -3.092 116.238 119.300 0.049 0.000 2.964 37 C HA 0.269 4.729 4.460 0.000 0.000 0.358 37 C C 1.797 176.726 174.990 -0.103 0.000 1.289 37 C CA 0.058 59.083 59.018 0.012 0.000 1.856 37 C CB -0.689 27.004 27.740 -0.078 0.000 2.488 37 C HN 0.682 nan 8.230 nan 0.000 0.604 38 H N 0.581 119.716 119.070 0.108 0.000 2.652 38 H HA 0.337 4.893 4.556 0.000 0.000 0.274 38 H C 1.132 176.505 175.328 0.076 0.000 1.021 38 H CA 1.169 57.253 56.048 0.061 0.000 1.187 38 H CB 0.484 30.210 29.762 -0.060 0.000 1.505 38 H HN 0.524 nan 8.280 nan 0.000 0.530 39 G N 0.264 109.165 108.800 0.169 0.000 2.712 39 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 39 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 39 G C 0.841 175.846 174.900 0.173 0.000 1.181 39 G CA -0.218 44.964 45.100 0.135 0.000 0.762 39 G HN 0.317 nan 8.290 nan 0.000 0.641 40 A N 0.487 123.385 122.820 0.129 0.000 2.032 40 A HA 0.062 4.382 4.320 0.000 0.000 0.221 40 A C 1.883 179.569 177.584 0.170 0.000 1.165 40 A CA 2.607 54.725 52.037 0.135 0.000 0.645 40 A CB -0.262 18.791 19.000 0.088 0.000 0.807 40 A HN 1.574 nan 8.150 nan 0.000 0.453 41 D N -3.705 116.790 120.400 0.158 0.000 2.431 41 D HA 0.334 4.975 4.640 0.000 0.000 0.213 41 D C 1.041 177.455 176.300 0.190 0.000 1.130 41 D CA 0.697 54.788 54.000 0.150 0.000 0.834 41 D CB -0.472 40.382 40.800 0.090 0.000 0.985 41 D HN 0.737 nan 8.370 nan 0.000 0.504 42 G N 0.261 109.220 108.800 0.264 0.000 2.176 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 42 G C -0.203 174.766 174.900 0.116 0.000 0.979 42 G CA -0.234 45.001 45.100 0.225 0.000 0.641 42 G HN 0.372 nan 8.290 nan 0.000 0.530 43 N N 1.038 119.805 118.700 0.111 0.000 2.424 43 N HA 0.680 5.421 4.740 0.000 0.000 0.271 43 N C 0.292 175.852 175.510 0.084 0.000 0.985 43 N CA 0.583 53.681 53.050 0.081 0.000 0.921 43 N CB 1.640 40.162 38.487 0.058 0.000 1.149 43 N HN 0.649 nan 8.380 nan 0.000 0.492 44 A N 0.807 123.679 122.820 0.087 0.000 2.279 44 A HA 0.552 4.872 4.320 0.000 0.000 0.303 44 A C 1.042 178.640 177.584 0.023 0.000 1.108 44 A CA -0.261 51.819 52.037 0.072 0.000 0.830 44 A CB 0.429 19.502 19.000 0.121 0.000 1.106 44 A HN 0.704 nan 8.150 nan 0.000 0.493 45 T N -1.235 113.300 114.554 -0.031 0.000 2.966 45 T HA 0.287 4.637 4.350 0.000 0.000 0.254 45 T C 0.450 175.075 174.700 -0.124 0.000 0.961 45 T CA 0.067 62.133 62.100 -0.057 0.000 0.915 45 T CB -0.552 68.286 68.868 -0.051 0.000 1.186 45 T HN 0.392 nan 8.240 nan 0.000 0.505 46 I N 3.469 123.889 120.570 -0.250 0.000 2.648 46 I HA 0.266 4.436 4.170 0.000 0.000 0.284 46 I C -2.320 173.613 176.117 -0.307 0.000 1.153 46 I CA -2.288 58.748 61.300 -0.439 0.000 1.426 46 I CB 0.489 37.859 38.000 -1.050 0.000 1.381 46 I HN 0.000 nan 8.210 nan 0.000 0.571 47 P HA 0.071 nan 4.420 nan 0.000 0.267 47 P C 0.746 178.073 177.300 0.046 0.000 1.205 47 P CA 0.574 63.639 63.100 -0.059 0.000 0.765 47 P CB 0.743 32.417 31.700 -0.043 0.000 0.828 48 G N 1.426 110.285 108.800 0.099 0.000 2.225 48 G HA2 -0.261 3.700 3.960 0.000 0.000 0.254 48 G HA3 -0.261 3.700 3.960 0.000 0.000 0.254 48 G C -0.162 174.894 174.900 0.260 0.000 0.988 48 G CA -0.296 44.900 45.100 0.160 0.000 0.625 48 G HN 0.392 nan 8.290 nan 0.000 0.527 49 Y N 2.331 122.615 120.300 -0.027 0.000 2.304 49 Y HA 0.543 5.093 4.550 0.000 0.000 0.327 49 Y C -1.279 174.624 175.900 0.005 0.000 1.209 49 Y CA -2.402 55.669 58.100 -0.048 0.000 1.299 49 Y CB 0.917 39.298 38.460 -0.131 0.000 1.249 49 Y HN 0.084 nan 8.280 nan 0.000 0.519 50 P HA 0.281 nan 4.420 nan 0.000 0.287 50 P C -1.218 176.209 177.300 0.213 0.000 1.279 50 P CA -0.734 62.471 63.100 0.176 0.000 0.867 50 P CB 1.571 33.364 31.700 0.154 0.000 1.127 51 N N 0.407 119.182 118.700 0.125 0.000 2.525 51 N HA 0.197 4.938 4.740 0.000 0.000 0.271 51 N C 0.827 176.347 175.510 0.018 0.000 1.194 51 N CA -0.490 52.612 53.050 0.088 0.000 0.964 51 N CB 0.823 39.343 38.487 0.056 0.000 1.126 51 N HN 0.360 nan 8.380 nan 0.000 0.452 52 L N 0.447 121.623 121.223 -0.079 0.000 2.749 52 L HA 0.181 4.521 4.340 0.000 0.000 0.242 52 L C 0.780 177.613 176.870 -0.061 0.000 1.103 52 L CA -0.057 54.657 54.840 -0.209 0.000 0.906 52 L CB 0.049 41.674 42.059 -0.724 0.000 1.228 52 L HN 0.502 nan 8.230 nan 0.000 0.517 53 K N 1.751 122.162 120.400 0.019 0.000 2.466 53 K HA 0.051 4.371 4.320 0.000 0.000 0.278 53 K C 1.097 177.716 176.600 0.031 0.000 1.048 53 K CA 1.067 57.394 56.287 0.065 0.000 1.088 53 K CB 0.189 32.722 32.500 0.056 0.000 0.884 53 K HN 0.283 nan 8.250 nan 0.000 0.478 54 G N 2.461 111.275 108.800 0.024 0.000 2.162 54 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 54 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 54 G C 0.062 174.975 174.900 0.022 0.000 0.976 54 G CA 0.649 45.755 45.100 0.010 0.000 0.655 54 G HN 0.671 nan 8.290 nan 0.000 0.533 55 Q N 0.572 120.397 119.800 0.041 0.000 2.454 55 Q HA 0.432 4.772 4.340 0.000 0.000 0.247 55 Q C 0.605 176.650 176.000 0.075 0.000 1.028 55 Q CA -0.016 55.821 55.803 0.056 0.000 0.910 55 Q CB 0.267 29.059 28.738 0.091 0.000 1.276 55 Q HN 0.491 nan 8.270 nan 0.000 0.489 56 N N 1.212 119.959 118.700 0.077 0.000 2.412 56 N HA -0.110 4.631 4.740 0.000 0.000 0.258 56 N C 0.584 176.170 175.510 0.126 0.000 1.236 56 N CA 0.657 53.758 53.050 0.085 0.000 0.882 56 N CB 0.539 39.069 38.487 0.071 0.000 1.066 56 N HN 0.758 nan 8.380 nan 0.000 0.465 57 E N 1.903 122.155 120.200 0.087 0.000 2.051 57 E HA -0.292 4.058 4.350 0.000 0.000 0.192 57 E C 1.064 177.715 176.600 0.084 0.000 0.991 57 E CA 1.296 57.745 56.400 0.081 0.000 0.799 57 E CB 0.111 29.845 29.700 0.057 0.000 0.748 57 E HN 0.692 nan 8.360 nan 0.000 0.449 58 Q N -0.622 119.228 119.800 0.084 0.000 2.170 58 Q HA -0.168 4.173 4.340 0.000 0.000 0.203 58 Q C 1.717 177.775 176.000 0.096 0.000 0.976 58 Q CA 1.437 57.284 55.803 0.073 0.000 0.858 58 Q CB -0.461 28.316 28.738 0.065 0.000 0.907 58 Q HN 0.435 nan 8.270 nan 0.000 0.433 59 Y N 0.279 120.583 120.300 0.007 0.000 2.242 59 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 59 Y C 1.623 177.528 175.900 0.009 0.000 1.137 59 Y CA 1.078 59.180 58.100 0.003 0.000 1.181 59 Y CB -0.047 38.413 38.460 0.000 0.000 0.989 59 Y HN 0.062 nan 8.280 nan 0.000 0.527 60 I N -1.306 119.278 120.570 0.024 0.000 2.226 60 I HA -0.300 3.870 4.170 0.000 0.000 0.245 60 I C 2.195 178.251 176.117 -0.101 0.000 1.100 60 I CA 1.153 62.413 61.300 -0.066 0.000 1.374 60 I CB -0.485 37.540 38.000 0.042 0.000 1.057 60 I HN 0.049 nan 8.210 nan 0.000 0.413 61 V N 0.829 120.716 119.914 -0.045 0.000 2.295 61 V HA -0.286 3.834 4.120 0.000 0.000 0.246 61 V C 2.666 178.712 176.094 -0.080 0.000 1.049 61 V CA 2.300 64.578 62.300 -0.037 0.000 1.024 61 V CB -0.883 30.936 31.823 -0.005 0.000 0.648 61 V HN 0.614 nan 8.190 nan 0.000 0.447 62 S N -0.491 115.141 115.700 -0.114 0.000 2.382 62 S HA -0.198 4.272 4.470 0.000 0.000 0.228 62 S C 2.072 176.542 174.600 -0.217 0.000 1.027 62 S CA 1.769 59.889 58.200 -0.133 0.000 0.991 62 S CB -0.559 62.584 63.200 -0.095 0.000 0.823 62 S HN 0.476 nan 8.310 nan 0.000 0.469 63 S N 1.993 117.469 115.700 -0.374 0.000 2.355 63 S HA 0.114 4.584 4.470 0.000 0.000 0.222 63 S C 1.810 176.334 174.600 -0.127 0.000 1.031 63 S CA 1.420 59.381 58.200 -0.398 0.000 0.993 63 S CB -0.547 62.279 63.200 -0.623 0.000 0.859 63 S HN 0.540 nan 8.310 nan 0.000 0.453 64 I N 1.394 121.945 120.570 -0.031 0.000 2.226 64 I HA -0.216 3.954 4.170 0.000 0.000 0.245 64 I C 2.330 178.484 176.117 0.062 0.000 1.100 64 I CA 1.192 62.553 61.300 0.102 0.000 1.374 64 I CB -0.291 37.731 38.000 0.036 0.000 1.057 64 I HN 0.218 nan 8.210 nan 0.000 0.413 65 K N 0.907 121.296 120.400 -0.017 0.000 2.097 65 K HA -0.126 4.195 4.320 0.000 0.000 0.206 65 K C 2.299 178.865 176.600 -0.056 0.000 1.049 65 K CA 1.388 57.660 56.287 -0.026 0.000 0.933 65 K CB -0.254 32.224 32.500 -0.037 0.000 0.717 65 K HN 0.311 nan 8.250 nan 0.000 0.442 66 A N 0.926 123.666 122.820 -0.133 0.000 1.908 66 A HA -0.195 4.125 4.320 0.000 0.000 0.218 66 A C 1.896 179.350 177.584 -0.218 0.000 1.181 66 A CA 1.402 53.313 52.037 -0.210 0.000 0.627 66 A CB -0.817 17.983 19.000 -0.334 0.000 0.818 66 A HN 0.261 nan 8.150 nan 0.000 0.445 67 Y N -0.120 120.145 120.300 -0.058 0.000 2.181 67 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 67 Y C 2.397 178.276 175.900 -0.034 0.000 1.146 67 Y CA 1.863 59.936 58.100 -0.045 0.000 1.164 67 Y CB -0.373 38.057 38.460 -0.050 0.000 0.982 67 Y HN 0.335 nan 8.280 nan 0.000 0.515 68 K N 0.075 120.539 120.400 0.106 0.000 2.147 68 K HA -0.143 4.177 4.320 0.000 0.000 0.205 68 K C 1.044 177.659 176.600 0.025 0.000 1.049 68 K CA 1.566 57.886 56.287 0.055 0.000 0.936 68 K CB -0.039 32.483 32.500 0.036 0.000 0.722 68 K HN 0.211 nan 8.250 nan 0.000 0.446 69 N N 0.692 119.394 118.700 0.002 0.000 2.280 69 N HA 0.030 4.770 4.740 0.000 0.000 0.192 69 N C -0.663 174.838 175.510 -0.015 0.000 1.109 69 N CA 0.287 53.331 53.050 -0.011 0.000 0.855 69 N CB 0.712 39.184 38.487 -0.026 0.000 0.974 69 N HN 0.126 nan 8.380 nan 0.000 0.482 70 K N 0.197 120.594 120.400 -0.006 0.000 3.129 70 K HA -0.181 4.139 4.320 0.000 0.000 0.273 70 K C 0.026 176.606 176.600 -0.035 0.000 1.123 70 K CA 0.602 56.887 56.287 -0.004 0.000 0.800 70 K CB -1.192 31.313 32.500 0.008 0.000 1.238 70 K HN 0.357 nan 8.250 nan 0.000 0.492 71 E N 0.234 120.389 120.200 -0.076 0.000 2.479 71 E HA 0.024 4.375 4.350 0.000 0.000 0.193 71 E C -0.051 176.470 176.600 -0.131 0.000 1.049 71 E CA 0.243 56.588 56.400 -0.091 0.000 0.870 71 E CB 0.320 29.962 29.700 -0.096 0.000 0.944 71 E HN 0.222 nan 8.360 nan 0.000 0.492 72 R N 0.550 120.948 120.500 -0.170 0.000 2.476 72 R HA 0.412 4.752 4.340 0.000 0.000 0.305 72 R C -1.011 175.275 176.300 -0.024 0.000 0.965 72 R CA -0.270 55.727 56.100 -0.170 0.000 0.867 72 R CB 2.068 32.076 30.300 -0.487 0.000 1.176 72 R HN -0.092 nan 8.270 nan 0.000 0.447 73 S N 0.346 116.051 115.700 0.009 0.000 2.607 73 S HA 0.934 5.404 4.470 0.000 0.000 0.273 73 S C -0.237 174.384 174.600 0.035 0.000 1.148 73 S CA -0.396 57.824 58.200 0.034 0.000 0.833 73 S CB 2.491 65.699 63.200 0.014 0.000 1.130 73 S HN 0.931 nan 8.310 nan 0.000 0.470 74 G N 0.397 109.218 108.800 0.035 0.000 2.240 74 G HA2 0.351 4.311 3.960 0.000 0.000 0.199 74 G HA3 0.351 4.311 3.960 0.000 0.000 0.199 74 G C 0.414 175.330 174.900 0.028 0.000 1.342 74 G CA 0.204 45.321 45.100 0.029 0.000 1.145 74 G HN 1.165 nan 8.290 nan 0.000 0.477 75 G N -0.237 108.578 108.800 0.026 0.000 2.662 75 G HA2 0.250 4.210 3.960 0.000 0.000 0.215 75 G HA3 0.250 4.210 3.960 0.000 0.000 0.215 75 G C 1.780 176.686 174.900 0.009 0.000 1.310 75 G CA 0.968 46.079 45.100 0.020 0.000 0.849 75 G HN 0.795 nan 8.290 nan 0.000 0.568 76 L N 1.265 122.490 121.223 0.003 0.000 2.362 76 L HA 0.036 4.377 4.340 0.000 0.000 0.219 76 L C 3.271 180.105 176.870 -0.061 0.000 1.134 76 L CA 0.565 55.375 54.840 -0.050 0.000 0.807 76 L CB -0.310 41.703 42.059 -0.076 0.000 0.927 76 L HN 0.357 nan 8.230 nan 0.000 0.447 77 A N 0.438 123.276 122.820 0.029 0.000 1.933 77 A HA -0.156 4.164 4.320 0.000 0.000 0.218 77 A C 2.578 180.205 177.584 0.071 0.000 1.175 77 A CA 1.577 53.694 52.037 0.135 0.000 0.628 77 A CB -0.461 18.655 19.000 0.194 0.000 0.814 77 A HN 0.388 nan 8.150 nan 0.000 0.444 78 A N -0.485 122.351 122.820 0.028 0.000 1.972 78 A HA -0.003 4.317 4.320 0.000 0.000 0.219 78 A C 2.197 179.761 177.584 -0.034 0.000 1.169 78 A CA 1.747 53.791 52.037 0.011 0.000 0.635 78 A CB -0.837 18.168 19.000 0.008 0.000 0.810 78 A HN 0.380 nan 8.150 nan 0.000 0.446 79 V N -0.839 119.027 119.914 -0.080 0.000 2.295 79 V HA -0.268 3.852 4.120 0.000 0.000 0.246 79 V C 2.535 178.527 176.094 -0.171 0.000 1.049 79 V CA 2.340 64.567 62.300 -0.121 0.000 1.024 79 V CB -0.580 31.138 31.823 -0.175 0.000 0.648 79 V HN 0.642 nan 8.190 nan 0.000 0.447 80 M N -0.570 118.864 119.600 -0.278 0.000 2.349 80 M HA -0.049 4.431 4.480 0.000 0.000 0.266 80 M C 2.059 178.203 176.300 -0.260 0.000 1.076 80 M CA 1.454 56.500 55.300 -0.424 0.000 1.126 80 M CB -0.674 31.337 32.600 -0.983 0.000 1.392 80 M HN 0.297 nan 8.290 nan 0.000 0.440 81 Q N -0.490 119.267 119.800 -0.072 0.000 2.077 81 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 81 Q C 2.037 178.044 176.000 0.011 0.000 0.989 81 Q CA 2.073 57.915 55.803 0.064 0.000 0.853 81 Q CB -0.416 28.372 28.738 0.084 0.000 0.907 81 Q HN 0.678 nan 8.270 nan 0.000 0.418 82 A N 0.561 123.369 122.820 -0.019 0.000 1.933 82 A HA -0.212 4.108 4.320 0.000 0.000 0.218 82 A C 2.011 179.584 177.584 -0.019 0.000 1.175 82 A CA 1.225 53.253 52.037 -0.015 0.000 0.628 82 A CB -0.302 18.687 19.000 -0.019 0.000 0.814 82 A HN 0.274 nan 8.150 nan 0.000 0.444 83 Q N -0.598 119.177 119.800 -0.041 0.000 2.083 83 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 83 Q C 2.437 178.429 176.000 -0.014 0.000 0.969 83 Q CA 1.438 57.222 55.803 -0.030 0.000 0.838 83 Q CB -0.721 27.988 28.738 -0.048 0.000 0.900 83 Q HN 0.644 nan 8.270 nan 0.000 0.436 84 A N 0.914 123.725 122.820 -0.015 0.000 1.940 84 A HA -0.144 4.176 4.320 0.000 0.000 0.219 84 A C 2.382 179.980 177.584 0.024 0.000 1.176 84 A CA 1.710 53.759 52.037 0.021 0.000 0.631 84 A CB -0.505 18.541 19.000 0.077 0.000 0.814 84 A HN 0.310 nan 8.150 nan 0.000 0.446 85 S N -0.206 115.507 115.700 0.021 0.000 2.469 85 S HA -0.026 4.444 4.470 0.000 0.000 0.238 85 S C 1.405 176.011 174.600 0.011 0.000 0.998 85 S CA 1.038 59.248 58.200 0.017 0.000 0.957 85 S CB -0.338 62.871 63.200 0.014 0.000 0.764 85 S HN 0.538 nan 8.310 nan 0.000 0.514 86 L N 0.551 121.779 121.223 0.010 0.000 2.558 86 L HA 0.252 4.592 4.340 0.000 0.000 0.225 86 L C 0.033 176.909 176.870 0.010 0.000 1.128 86 L CA 0.285 55.130 54.840 0.008 0.000 0.868 86 L CB -0.175 41.888 42.059 0.007 0.000 1.006 86 L HN 0.190 nan 8.230 nan 0.000 0.454 87 L N -0.102 121.129 121.223 0.013 0.000 2.307 87 L HA 0.329 4.669 4.340 0.000 0.000 0.284 87 L C 0.635 177.512 176.870 0.013 0.000 1.023 87 L CA -0.419 54.430 54.840 0.015 0.000 0.810 87 L CB 1.827 43.899 42.059 0.020 0.000 1.231 87 L HN 0.060 nan 8.230 nan 0.000 0.423 88 S N 0.053 115.759 115.700 0.010 0.000 2.655 88 S HA 0.150 4.620 4.470 0.000 0.000 0.265 88 S C 0.507 175.113 174.600 0.010 0.000 1.240 88 S CA -0.653 57.552 58.200 0.008 0.000 0.986 88 S CB 1.269 64.473 63.200 0.006 0.000 0.985 88 S HN 0.595 nan 8.310 nan 0.000 0.562 89 D N 0.685 121.090 120.400 0.008 0.000 2.144 89 D HA -0.057 4.583 4.640 0.000 0.000 0.199 89 D C 1.284 177.590 176.300 0.011 0.000 0.984 89 D CA 1.274 55.280 54.000 0.009 0.000 0.834 89 D CB -0.385 40.419 40.800 0.006 0.000 0.955 89 D HN 0.579 nan 8.370 nan 0.000 0.465 90 D N 0.457 120.862 120.400 0.009 0.000 2.117 90 D HA -0.112 4.528 4.640 0.000 0.000 0.198 90 D C 1.546 177.854 176.300 0.012 0.000 0.982 90 D CA 0.769 54.774 54.000 0.009 0.000 0.828 90 D CB -0.244 40.559 40.800 0.005 0.000 0.967 90 D HN 0.132 nan 8.370 nan 0.000 0.464 91 D N 0.343 120.750 120.400 0.012 0.000 2.116 91 D HA -0.135 4.505 4.640 0.000 0.000 0.193 91 D C 2.282 178.599 176.300 0.029 0.000 0.998 91 D CA 0.578 54.587 54.000 0.015 0.000 0.836 91 D CB -0.324 40.485 40.800 0.015 0.000 0.951 91 D HN 0.273 nan 8.370 nan 0.000 0.449 92 I N 1.025 121.612 120.570 0.029 0.000 2.226 92 I HA -0.264 3.906 4.170 0.000 0.000 0.245 92 I C 2.489 178.632 176.117 0.043 0.000 1.100 92 I CA 1.067 62.389 61.300 0.037 0.000 1.374 92 I CB -0.199 37.815 38.000 0.023 0.000 1.057 92 I HN -0.070 nan 8.210 nan 0.000 0.413 93 A N 0.993 123.832 122.820 0.032 0.000 1.883 93 A HA -0.231 4.089 4.320 0.000 0.000 0.217 93 A C 2.066 179.678 177.584 0.046 0.000 1.186 93 A CA 2.100 54.158 52.037 0.034 0.000 0.624 93 A CB -0.686 18.328 19.000 0.023 0.000 0.822 93 A HN 0.413 nan 8.150 nan 0.000 0.444 94 N N 0.141 118.864 118.700 0.039 0.000 2.106 94 N HA -0.072 4.668 4.740 0.000 0.000 0.188 94 N C 1.662 177.213 175.510 0.069 0.000 1.029 94 N CA 1.369 54.442 53.050 0.039 0.000 0.848 94 N CB -0.574 37.921 38.487 0.012 0.000 1.007 94 N HN 0.494 nan 8.380 nan 0.000 0.423 95 L N 0.634 121.907 121.223 0.084 0.000 2.042 95 L HA -0.128 4.212 4.340 0.000 0.000 0.210 95 L C 2.359 179.369 176.870 0.234 0.000 1.076 95 L CA 1.236 56.175 54.840 0.166 0.000 0.749 95 L CB -0.477 41.698 42.059 0.194 0.000 0.893 95 L HN 0.128 nan 8.230 nan 0.000 0.432 96 A N -0.118 122.798 122.820 0.160 0.000 1.898 96 A HA -0.131 4.189 4.320 0.000 0.000 0.216 96 A C 2.533 180.188 177.584 0.118 0.000 1.181 96 A CA 1.589 53.712 52.037 0.143 0.000 0.620 96 A CB -0.678 18.373 19.000 0.085 0.000 0.819 96 A HN 0.391 nan 8.150 nan 0.000 0.442 97 A N -1.341 121.535 122.820 0.094 0.000 1.933 97 A HA -0.088 4.232 4.320 0.000 0.000 0.218 97 A C 2.127 179.753 177.584 0.070 0.000 1.175 97 A CA 1.716 53.795 52.037 0.070 0.000 0.628 97 A CB -0.765 18.271 19.000 0.059 0.000 0.814 97 A HN 0.762 nan 8.150 nan 0.000 0.444 98 Y N -0.950 119.317 120.300 -0.055 0.000 2.109 98 Y HA -0.221 4.329 4.550 0.000 0.000 0.285 98 Y C 2.193 178.007 175.900 -0.142 0.000 1.131 98 Y CA 1.859 59.869 58.100 -0.150 0.000 1.121 98 Y CB -0.774 37.517 38.460 -0.282 0.000 0.987 98 Y HN 0.321 nan 8.280 nan 0.000 0.495 99 Y N 0.644 120.833 120.300 -0.185 0.000 2.181 99 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 99 Y C 3.091 178.876 175.900 -0.192 0.000 1.146 99 Y CA 1.883 59.814 58.100 -0.281 0.000 1.164 99 Y CB -1.069 37.343 38.460 -0.080 0.000 0.982 99 Y HN 0.345 nan 8.280 nan 0.000 0.515 100 S N -1.017 114.712 115.700 0.048 0.000 2.447 100 S HA -0.152 4.318 4.470 0.000 0.000 0.233 100 S C 1.902 176.488 174.600 -0.024 0.000 1.006 100 S CA 1.077 59.293 58.200 0.028 0.000 0.957 100 S CB -0.803 62.426 63.200 0.048 0.000 0.773 100 S HN 0.443 nan 8.310 nan 0.000 0.507 101 S N 0.584 116.239 115.700 -0.075 0.000 2.575 101 S HA 0.358 4.829 4.470 0.000 0.000 0.215 101 S C 0.663 175.200 174.600 -0.106 0.000 0.966 101 S CA -0.632 57.524 58.200 -0.073 0.000 0.911 101 S CB -0.601 62.565 63.200 -0.055 0.000 0.780 101 S HN 0.481 nan 8.310 nan 0.000 0.514 102 L N 0.000 121.126 121.223 -0.162 0.000 0.000 102 L HA 0.000 4.340 4.340 0.000 0.000 0.000 102 L CA 0.000 54.751 54.840 -0.148 0.000 0.000 102 L CB 0.000 41.939 42.059 -0.200 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000