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 1iua_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPANAVTAD DPTAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ANVGEGDWKG CQLFPGKLIN VNGWCASWTL KAG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 A N 3.689 126.398 122.820 -0.187 0.000 2.332 2 A HA 0.807 4.957 4.320 -0.283 0.000 0.258 2 A C -1.691 175.508 177.584 -0.640 0.000 1.087 2 A CA -1.026 50.620 52.037 -0.651 0.000 0.802 2 A CB -0.475 18.235 19.000 -0.484 0.000 1.042 2 A HN 0.723 nan 8.150 nan 0.000 0.489 3 P HA 0.215 nan 4.420 nan 0.000 0.272 3 P C 0.681 177.776 177.300 -0.341 0.000 1.240 3 P CA 0.393 63.173 63.100 -0.534 0.000 0.791 3 P CB 0.789 32.173 31.700 -0.528 0.000 0.978 4 A N 2.207 124.903 122.820 -0.207 0.000 2.019 4 A HA -0.184 3.967 4.320 -0.283 0.000 0.219 4 A C 1.348 178.862 177.584 -0.117 0.000 1.164 4 A CA 1.681 53.636 52.037 -0.137 0.000 0.644 4 A CB -1.081 17.864 19.000 -0.092 0.000 0.805 4 A HN 0.742 nan 8.150 nan 0.000 0.449 5 N N -0.212 118.415 118.700 -0.121 0.000 2.321 5 N HA 0.387 4.957 4.740 -0.283 0.000 0.242 5 N C 0.100 175.556 175.510 -0.090 0.000 1.141 5 N CA 0.365 53.366 53.050 -0.081 0.000 0.864 5 N CB -0.536 37.920 38.487 -0.051 0.000 1.100 5 N HN 0.306 nan 8.380 nan 0.000 0.510 6 A N 0.395 123.125 122.820 -0.151 0.000 2.498 6 A HA 0.322 4.473 4.320 -0.283 0.000 0.239 6 A C 0.377 177.925 177.584 -0.061 0.000 1.068 6 A CA -0.443 51.527 52.037 -0.111 0.000 0.766 6 A CB 0.282 19.148 19.000 -0.223 0.000 1.003 6 A HN 0.150 nan 8.150 nan 0.000 0.497 7 V N 2.959 122.813 119.914 -0.100 0.000 2.599 7 V HA 0.212 4.163 4.120 -0.283 0.000 0.300 7 V C 1.216 177.309 176.094 -0.002 0.000 1.034 7 V CA 0.715 62.896 62.300 -0.199 0.000 1.115 7 V CB 0.266 31.625 31.823 -0.774 0.000 0.934 7 V HN 1.076 nan 8.190 nan 0.000 0.485 8 T N 2.256 116.826 114.554 0.026 0.000 2.928 8 T HA 0.595 4.775 4.350 -0.283 0.000 0.284 8 T C 1.119 175.898 174.700 0.132 0.000 1.008 8 T CA -0.166 61.985 62.100 0.085 0.000 1.057 8 T CB 1.819 70.718 68.868 0.052 0.000 1.018 8 T HN 0.739 nan 8.240 nan 0.000 0.493 9 A N 1.587 124.492 122.820 0.143 0.000 2.019 9 A HA -0.024 4.126 4.320 -0.283 0.000 0.219 9 A C 1.635 179.295 177.584 0.127 0.000 1.164 9 A CA 1.474 53.604 52.037 0.154 0.000 0.644 9 A CB -0.779 18.285 19.000 0.106 0.000 0.805 9 A HN 0.953 nan 8.150 nan 0.000 0.449 10 D N -0.552 119.905 120.400 0.095 0.000 2.342 10 D HA 0.053 4.523 4.640 -0.283 0.000 0.221 10 D C 0.061 176.410 176.300 0.081 0.000 1.101 10 D CA -0.360 53.689 54.000 0.081 0.000 0.837 10 D CB -0.444 40.391 40.800 0.058 0.000 0.938 10 D HN 0.264 nan 8.370 nan 0.000 0.508 11 D N 1.961 122.420 120.400 0.097 0.000 2.493 11 D HA -0.052 4.418 4.640 -0.283 0.000 0.240 11 D C -1.102 175.263 176.300 0.108 0.000 1.142 11 D CA -1.262 52.799 54.000 0.102 0.000 0.872 11 D CB 1.661 42.539 40.800 0.129 0.000 1.173 11 D HN -0.020 nan 8.370 nan 0.000 0.467 12 P HA -0.109 nan 4.420 nan 0.000 0.220 12 P C 1.152 178.492 177.300 0.067 0.000 1.148 12 P CA 0.969 64.106 63.100 0.061 0.000 0.803 12 P CB 0.191 31.910 31.700 0.032 0.000 0.782 13 T N 0.021 114.618 114.554 0.073 0.000 2.857 13 T HA 0.007 4.187 4.350 -0.283 0.000 0.266 13 T C 2.061 176.878 174.700 0.195 0.000 1.048 13 T CA 1.399 63.523 62.100 0.041 0.000 1.139 13 T CB -0.677 68.112 68.868 -0.132 0.000 0.874 13 T HN 0.069 nan 8.240 nan 0.000 0.455 14 A N 1.101 124.120 122.820 0.332 0.000 1.933 14 A HA -0.020 4.130 4.320 -0.283 0.000 0.218 14 A C 2.239 179.976 177.584 0.255 0.000 1.175 14 A CA 1.150 53.404 52.037 0.361 0.000 0.628 14 A CB -0.731 18.452 19.000 0.305 0.000 0.814 14 A HN 0.511 nan 8.150 nan 0.000 0.444 15 I N -0.474 120.200 120.570 0.173 0.000 2.202 15 I HA -0.250 3.750 4.170 -0.283 0.000 0.242 15 I C 2.979 179.167 176.117 0.118 0.000 1.091 15 I CA 1.058 62.437 61.300 0.130 0.000 1.368 15 I CB -0.293 37.764 38.000 0.095 0.000 1.058 15 I HN 0.348 nan 8.210 nan 0.000 0.410 16 A N 0.525 123.402 122.820 0.094 0.000 1.933 16 A HA -0.118 4.032 4.320 -0.283 0.000 0.218 16 A C 2.139 179.771 177.584 0.079 0.000 1.175 16 A CA 1.399 53.476 52.037 0.066 0.000 0.628 16 A CB -0.697 18.319 19.000 0.027 0.000 0.814 16 A HN 0.441 nan 8.150 nan 0.000 0.444 17 L N -1.579 119.707 121.223 0.105 0.000 2.592 17 L HA 0.079 4.250 4.340 -0.283 0.000 0.227 17 L C 0.090 177.057 176.870 0.161 0.000 1.127 17 L CA -0.158 54.743 54.840 0.103 0.000 0.884 17 L CB 0.019 42.136 42.059 0.096 0.000 1.065 17 L HN 0.160 nan 8.230 nan 0.000 0.457 18 K N 0.369 120.894 120.400 0.208 0.000 3.148 18 K HA -0.254 3.896 4.320 -0.283 0.000 0.267 18 K C -0.305 176.484 176.600 0.315 0.000 0.996 18 K CA 0.676 57.118 56.287 0.257 0.000 0.737 18 K CB -2.126 30.556 32.500 0.303 0.000 1.308 18 K HN 0.309 nan 8.250 nan 0.000 0.470 19 Y N 1.280 121.687 120.300 0.178 0.000 2.425 19 Y HA 0.250 4.620 4.550 -0.299 0.000 0.331 19 Y C 0.472 176.465 175.900 0.156 0.000 1.157 19 Y CA -0.237 57.956 58.100 0.154 0.000 1.372 19 Y CB 0.612 39.118 38.460 0.077 0.000 1.253 19 Y HN 0.229 nan 8.280 nan 0.000 0.536 20 N N 4.338 122.623 118.700 -0.692 0.000 2.235 20 N HA 0.077 4.647 4.740 -0.283 0.000 0.293 20 N C -0.037 174.887 175.510 -0.975 0.000 1.083 20 N CA -0.438 52.223 53.050 -0.650 0.000 0.801 20 N CB 1.942 40.316 38.487 -0.188 0.000 1.559 20 N HN 0.923 nan 8.380 nan 0.000 0.472 21 Q N 0.286 119.710 119.800 -0.626 0.000 2.437 21 Q HA -0.022 4.149 4.340 -0.283 0.000 0.210 21 Q C -0.625 175.275 176.000 -0.168 0.000 0.972 21 Q CA 1.013 56.658 55.803 -0.262 0.000 0.903 21 Q CB 0.192 28.963 28.738 0.054 0.000 0.967 21 Q HN 0.301 nan 8.270 nan 0.000 0.486 22 D N -0.274 120.034 120.400 -0.152 0.000 2.469 22 D HA 0.350 4.820 4.640 -0.283 0.000 0.251 22 D C 0.156 176.404 176.300 -0.087 0.000 1.173 22 D CA -0.257 53.680 54.000 -0.104 0.000 0.882 22 D CB 1.515 42.266 40.800 -0.082 0.000 1.129 22 D HN 0.102 nan 8.370 nan 0.000 0.549 23 A N 2.664 125.452 122.820 -0.053 0.000 2.024 23 A HA -0.152 3.998 4.320 -0.283 0.000 0.220 23 A C 1.924 179.424 177.584 -0.140 0.000 1.164 23 A CA 2.097 54.110 52.037 -0.040 0.000 0.643 23 A CB -0.722 18.291 19.000 0.023 0.000 0.806 23 A HN 0.649 nan 8.150 nan 0.000 0.451 24 T N -3.088 111.388 114.554 -0.130 0.000 3.051 24 T HA -0.004 4.177 4.350 -0.283 0.000 0.269 24 T C 1.110 175.736 174.700 -0.124 0.000 1.127 24 T CA 1.181 63.200 62.100 -0.136 0.000 1.107 24 T CB -0.104 68.697 68.868 -0.113 0.000 0.898 24 T HN 0.283 nan 8.240 nan 0.000 0.517 25 K N 2.057 122.392 120.400 -0.109 0.000 2.440 25 K HA 0.309 4.459 4.320 -0.283 0.000 0.206 25 K C 0.711 177.256 176.600 -0.092 0.000 1.025 25 K CA -0.053 56.181 56.287 -0.089 0.000 1.135 25 K CB 0.610 33.070 32.500 -0.065 0.000 0.856 25 K HN 0.625 nan 8.250 nan 0.000 0.502 26 S N -0.512 115.103 115.700 -0.143 0.000 2.739 26 S HA 0.345 4.646 4.470 -0.283 0.000 0.306 26 S C 0.473 174.903 174.600 -0.283 0.000 1.115 26 S CA -0.715 57.397 58.200 -0.147 0.000 0.985 26 S CB 1.705 64.831 63.200 -0.124 0.000 1.133 26 S HN 0.113 nan 8.310 nan 0.000 0.541 27 E N 0.370 120.403 120.200 -0.278 0.000 2.359 27 E HA 0.037 4.217 4.350 -0.283 0.000 0.187 27 E C 1.737 177.920 176.600 -0.695 0.000 1.081 27 E CA -0.245 55.978 56.400 -0.295 0.000 0.929 27 E CB -0.080 29.623 29.700 0.005 0.000 1.086 27 E HN 0.626 nan 8.360 nan 0.000 0.462 28 R N -0.263 119.434 120.500 -1.339 0.000 2.105 28 R HA -0.111 4.060 4.340 -0.283 0.000 0.239 28 R C 1.825 177.783 176.300 -0.570 0.000 1.135 28 R CA 1.159 56.363 56.100 -1.494 0.000 0.967 28 R CB -0.765 28.473 30.300 -1.770 0.000 0.861 28 R HN 0.003 nan 8.270 nan 0.000 0.442 29 V N 1.902 121.571 119.914 -0.408 0.000 2.343 29 V HA -0.226 3.725 4.120 -0.283 0.000 0.247 29 V C 2.814 178.826 176.094 -0.136 0.000 1.051 29 V CA 1.964 64.130 62.300 -0.224 0.000 1.036 29 V CB -0.743 30.971 31.823 -0.181 0.000 0.654 29 V HN 0.582 nan 8.190 nan 0.000 0.451 30 A N -0.014 122.730 122.820 -0.128 0.000 1.902 30 A HA -0.100 4.050 4.320 -0.283 0.000 0.217 30 A C 2.383 179.974 177.584 0.012 0.000 1.181 30 A CA 2.078 54.088 52.037 -0.044 0.000 0.623 30 A CB -0.718 18.265 19.000 -0.028 0.000 0.818 30 A HN 0.573 nan 8.150 nan 0.000 0.443 31 A N -1.331 121.519 122.820 0.051 0.000 1.968 31 A HA 0.377 4.528 4.320 -0.283 0.000 0.217 31 A C 1.720 179.390 177.584 0.143 0.000 1.169 31 A CA 1.449 53.588 52.037 0.170 0.000 0.638 31 A CB -0.912 18.330 19.000 0.404 0.000 0.812 31 A HN 2.093 nan 8.150 nan 0.000 0.446 32 A N -0.790 122.081 122.820 0.084 0.000 2.745 32 A HA -0.174 3.977 4.320 -0.283 0.000 0.296 32 A C 0.308 177.971 177.584 0.132 0.000 1.500 32 A CA 0.778 52.855 52.037 0.067 0.000 0.766 32 A CB -1.703 17.322 19.000 0.042 0.000 1.030 32 A HN 0.431 nan 8.150 nan 0.000 0.489 33 R N -0.124 120.509 120.500 0.221 0.000 2.623 33 R HA 0.346 4.517 4.340 -0.283 0.000 0.271 33 R C -2.163 174.303 176.300 0.277 0.000 1.043 33 R CA -1.523 54.754 56.100 0.295 0.000 1.083 33 R CB -0.430 30.162 30.300 0.486 0.000 0.974 33 R HN 0.537 nan 8.270 nan 0.000 0.436 34 P HA 0.197 nan 4.420 nan 0.000 0.277 34 P C 0.433 177.926 177.300 0.321 0.000 1.240 34 P CA 0.039 63.265 63.100 0.211 0.000 0.798 34 P CB 1.111 32.894 31.700 0.139 0.000 0.979 35 G N 0.814 109.765 108.800 0.251 0.000 2.796 35 G HA2 -0.097 3.693 3.960 -0.283 0.000 0.198 35 G HA3 -0.097 3.693 3.960 -0.283 0.000 0.198 35 G C -0.511 174.555 174.900 0.277 0.000 1.062 35 G CA -0.290 44.980 45.100 0.284 0.000 0.752 35 G HN 0.510 nan 8.290 nan 0.000 0.487 36 L N 1.016 122.389 121.223 0.251 0.000 2.424 36 L HA 0.535 4.706 4.340 -0.283 0.000 0.258 36 L C -2.554 174.308 176.870 -0.014 0.000 0.995 36 L CA -2.338 52.559 54.840 0.095 0.000 0.821 36 L CB 2.614 44.709 42.059 0.061 0.000 1.383 36 L HN -0.119 nan 8.230 nan 0.000 0.410 37 P HA -0.001 nan 4.420 nan 0.000 0.263 37 P C -2.152 175.068 177.300 -0.134 0.000 1.175 37 P CA -0.597 62.468 63.100 -0.060 0.000 0.761 37 P CB 0.159 31.833 31.700 -0.043 0.000 0.794 38 P HA -0.205 nan 4.420 nan 0.000 0.216 38 P C 1.147 178.280 177.300 -0.279 0.000 1.153 38 P CA 1.525 64.484 63.100 -0.236 0.000 0.858 38 P CB -0.104 31.478 31.700 -0.197 0.000 0.789 39 E N -0.332 119.749 120.200 -0.198 0.000 2.409 39 E HA -0.157 4.023 4.350 -0.283 0.000 0.198 39 E C 1.459 177.976 176.600 -0.138 0.000 1.024 39 E CA 0.870 57.163 56.400 -0.179 0.000 0.861 39 E CB -0.368 29.254 29.700 -0.130 0.000 0.788 39 E HN 0.532 nan 8.360 nan 0.000 0.521 40 E N 0.498 120.622 120.200 -0.126 0.000 2.478 40 E HA -0.005 4.175 4.350 -0.283 0.000 0.194 40 E C 0.171 176.752 176.600 -0.031 0.000 1.045 40 E CA -0.016 56.358 56.400 -0.043 0.000 0.868 40 E CB 0.226 29.910 29.700 -0.027 0.000 0.885 40 E HN 0.274 nan 8.360 nan 0.000 0.505 41 Q N 1.351 120.989 119.800 -0.270 0.000 2.286 41 Q HA 0.150 4.321 4.340 -0.283 0.000 0.257 41 Q C -0.142 175.858 176.000 0.000 0.000 0.941 41 Q CA 0.060 55.527 55.803 -0.559 0.000 0.912 41 Q CB 0.734 28.764 28.738 -1.181 0.000 1.192 41 Q HN 0.281 nan 8.270 nan 0.000 0.410 42 H N -1.425 117.705 119.070 0.101 0.000 2.948 42 H HA 0.201 4.580 4.556 -0.295 0.000 0.315 42 H C -0.059 175.538 175.328 0.448 0.000 1.360 42 H CA -0.944 55.276 56.048 0.287 0.000 1.125 42 H CB 0.168 30.009 29.762 0.133 0.000 1.844 42 H HN 0.615 nan 8.280 nan 0.000 0.529 43 C N 0.783 120.321 119.300 0.398 0.000 2.413 43 C HA -0.065 4.226 4.460 -0.283 0.000 0.277 43 C C 2.982 178.061 174.990 0.148 0.000 1.265 43 C CA 1.735 60.923 59.018 0.283 0.000 1.752 43 C CB -1.640 26.244 27.740 0.240 0.000 1.998 43 C HN 0.818 nan 8.230 nan 0.000 0.489 44 A N 2.109 124.982 122.820 0.087 0.000 2.070 44 A HA -0.151 4.000 4.320 -0.283 0.000 0.220 44 A C 1.445 179.002 177.584 -0.046 0.000 1.159 44 A CA 1.920 53.972 52.037 0.025 0.000 0.656 44 A CB -0.539 18.519 19.000 0.096 0.000 0.800 44 A HN 0.801 nan 8.150 nan 0.000 0.453 45 N N -1.420 117.225 118.700 -0.091 0.000 2.321 45 N HA 0.177 4.747 4.740 -0.283 0.000 0.242 45 N C -0.403 175.125 175.510 0.030 0.000 1.141 45 N CA -0.235 52.827 53.050 0.019 0.000 0.864 45 N CB -0.795 37.724 38.487 0.053 0.000 1.100 45 N HN 0.257 nan 8.380 nan 0.000 0.510 46 C N 0.541 119.789 119.300 -0.087 0.000 2.376 46 C HA 0.362 4.653 4.460 -0.283 0.000 0.335 46 C C 1.782 176.569 174.990 -0.339 0.000 1.229 46 C CA -0.466 58.296 59.018 -0.426 0.000 1.867 46 C CB 1.226 28.813 27.740 -0.255 0.000 2.319 46 C HN 0.551 nan 8.230 nan 0.000 0.515 47 Q N 2.491 121.973 119.800 -0.530 0.000 2.226 47 Q HA -0.042 4.129 4.340 -0.283 0.000 0.204 47 Q C 0.915 176.664 176.000 -0.419 0.000 0.975 47 Q CA 2.223 57.723 55.803 -0.506 0.000 0.866 47 Q CB -0.290 28.015 28.738 -0.723 0.000 0.915 47 Q HN 0.862 nan 8.270 nan 0.000 0.440 48 F N -0.659 119.202 119.950 -0.147 0.000 2.743 48 F HA 0.217 4.571 4.527 -0.289 0.000 0.297 48 F C 1.080 176.858 175.800 -0.037 0.000 1.131 48 F CA 0.040 57.990 58.000 -0.084 0.000 1.426 48 F CB -0.287 38.665 39.000 -0.079 0.000 1.116 48 F HN 0.084 nan 8.300 nan 0.000 0.583 49 M N 1.253 120.912 119.600 0.099 0.000 2.239 49 M HA 0.058 4.368 4.480 -0.283 0.000 0.348 49 M C -0.363 175.974 176.300 0.062 0.000 1.239 49 M CA 0.487 55.839 55.300 0.087 0.000 1.114 49 M CB 0.477 33.115 32.600 0.064 0.000 1.641 49 M HN 0.073 nan 8.290 nan 0.000 0.453 50 Q N 3.350 123.192 119.800 0.070 0.000 2.400 50 Q HA 0.348 4.519 4.340 -0.283 0.000 0.255 50 Q C 0.563 176.592 176.000 0.048 0.000 1.008 50 Q CA -0.393 55.443 55.803 0.054 0.000 0.841 50 Q CB 1.396 30.169 28.738 0.060 0.000 1.220 50 Q HN 0.905 nan 8.270 nan 0.000 0.474 51 A N 3.265 126.105 122.820 0.034 0.000 2.121 51 A HA -0.114 4.036 4.320 -0.283 0.000 0.218 51 A C 0.998 178.603 177.584 0.035 0.000 1.154 51 A CA 1.067 53.123 52.037 0.033 0.000 0.679 51 A CB 0.113 19.125 19.000 0.021 0.000 0.795 51 A HN 0.635 nan 8.150 nan 0.000 0.458 52 N N -0.287 118.433 118.700 0.033 0.000 2.275 52 N HA 0.227 4.797 4.740 -0.283 0.000 0.236 52 N C -0.950 174.581 175.510 0.036 0.000 1.154 52 N CA 0.257 53.326 53.050 0.031 0.000 0.866 52 N CB 1.262 39.763 38.487 0.023 0.000 1.093 52 N HN 0.163 nan 8.380 nan 0.000 0.515 53 V N -0.284 119.658 119.914 0.046 0.000 2.656 53 V HA 0.727 4.677 4.120 -0.283 0.000 0.307 53 V C 0.647 176.782 176.094 0.069 0.000 1.051 53 V CA -0.492 61.839 62.300 0.052 0.000 0.893 53 V CB 1.335 33.189 31.823 0.053 0.000 0.999 53 V HN 0.432 nan 8.190 nan 0.000 0.426 54 G N 3.257 112.100 108.800 0.071 0.000 2.693 54 G HA2 -0.020 3.771 3.960 -0.283 0.000 0.226 54 G HA3 -0.020 3.771 3.960 -0.283 0.000 0.226 54 G C -0.713 174.244 174.900 0.094 0.000 1.354 54 G CA 0.267 45.425 45.100 0.096 0.000 0.873 54 G HN 0.970 nan 8.290 nan 0.000 0.562 55 E N -0.148 120.128 120.200 0.127 0.000 2.372 55 E HA 0.559 4.739 4.350 -0.283 0.000 0.279 55 E C 0.861 177.546 176.600 0.141 0.000 0.946 55 E CA 1.037 57.503 56.400 0.110 0.000 0.769 55 E CB 1.183 30.938 29.700 0.091 0.000 1.230 55 E HN 2.547 nan 8.360 nan 0.000 0.442 56 G N 4.531 113.390 108.800 0.099 0.000 2.583 56 G HA2 -0.337 3.454 3.960 -0.283 0.000 0.292 56 G HA3 -0.337 3.454 3.960 -0.283 0.000 0.292 56 G C 0.431 175.363 174.900 0.053 0.000 1.203 56 G CA 0.579 45.732 45.100 0.088 0.000 0.987 56 G HN 0.610 nan 8.290 nan 0.000 0.554 57 D N 0.529 120.931 120.400 0.003 0.000 2.349 57 D HA 0.157 4.627 4.640 -0.283 0.000 0.224 57 D C 0.279 176.374 176.300 -0.341 0.000 1.029 57 D CA 0.502 54.377 54.000 -0.208 0.000 0.879 57 D CB -0.012 40.561 40.800 -0.377 0.000 0.906 57 D HN 0.356 nan 8.370 nan 0.000 0.528 58 W N 1.740 123.067 121.300 0.045 0.000 2.338 58 W HA 0.337 5.030 4.660 0.056 0.000 0.315 58 W C 0.416 176.957 176.519 0.036 0.000 1.005 58 W CA -0.836 56.534 57.345 0.041 0.000 1.380 58 W CB 1.079 30.557 29.460 0.030 0.000 1.235 58 W HN -0.523 nan 8.180 nan 0.000 0.409 59 K N 1.348 121.872 120.400 0.206 0.000 2.352 59 K HA 0.683 4.833 4.320 -0.283 0.000 0.240 59 K C 0.332 177.006 176.600 0.125 0.000 1.017 59 K CA -1.064 55.305 56.287 0.137 0.000 0.851 59 K CB 1.349 33.904 32.500 0.091 0.000 1.261 59 K HN 0.505 nan 8.250 nan 0.000 0.451 60 G N -0.238 108.620 108.800 0.097 0.000 2.569 60 G HA2 0.305 4.096 3.960 -0.283 0.000 0.249 60 G HA3 0.305 4.096 3.960 -0.283 0.000 0.249 60 G C -0.670 174.289 174.900 0.099 0.000 1.216 60 G CA -0.230 44.924 45.100 0.089 0.000 0.845 60 G HN 0.491 nan 8.290 nan 0.000 0.568 61 C N 1.177 120.545 119.300 0.114 0.000 2.482 61 C HA 0.467 4.757 4.460 -0.283 0.000 0.317 61 C C 1.385 176.445 174.990 0.117 0.000 1.197 61 C CA -0.611 58.497 59.018 0.151 0.000 1.432 61 C CB 0.850 28.726 27.740 0.227 0.000 2.062 61 C HN 0.948 nan 8.230 nan 0.000 0.471 62 Q N 2.411 122.268 119.800 0.094 0.000 2.234 62 Q HA -0.119 4.052 4.340 -0.283 0.000 0.206 62 Q C 1.440 177.365 176.000 -0.124 0.000 0.980 62 Q CA 1.526 57.338 55.803 0.015 0.000 0.869 62 Q CB 0.065 28.856 28.738 0.089 0.000 0.912 62 Q HN 0.821 nan 8.270 nan 0.000 0.436 63 L N -1.052 120.036 121.223 -0.225 0.000 2.492 63 L HA 0.051 4.221 4.340 -0.283 0.000 0.223 63 L C 0.207 176.748 176.870 -0.548 0.000 1.132 63 L CA 0.228 54.793 54.840 -0.457 0.000 0.850 63 L CB 0.172 41.844 42.059 -0.644 0.000 0.966 63 L HN 0.094 nan 8.230 nan 0.000 0.454 64 F N 1.190 121.055 119.950 -0.141 0.000 2.471 64 F HA 0.336 4.702 4.527 -0.268 0.000 0.318 64 F C -2.112 173.639 175.800 -0.082 0.000 1.308 64 F CA -2.369 55.558 58.000 -0.122 0.000 1.162 64 F CB 0.347 39.252 39.000 -0.158 0.000 1.383 64 F HN -0.160 nan 8.300 nan 0.000 0.552 65 P HA 0.182 nan 4.420 nan 0.000 0.267 65 P C 0.912 178.231 177.300 0.032 0.000 1.205 65 P CA 0.809 63.920 63.100 0.019 0.000 0.765 65 P CB 1.358 33.046 31.700 -0.020 0.000 0.828 66 G N 2.192 111.011 108.800 0.031 0.000 2.176 66 G HA2 -0.212 3.579 3.960 -0.283 0.000 0.253 66 G HA3 -0.212 3.579 3.960 -0.283 0.000 0.253 66 G C 0.101 175.016 174.900 0.025 0.000 0.979 66 G CA 0.077 45.191 45.100 0.023 0.000 0.641 66 G HN 0.588 nan 8.290 nan 0.000 0.530 67 K N -0.733 119.691 120.400 0.040 0.000 2.316 67 K HA 0.875 5.025 4.320 -0.283 0.000 0.234 67 K C -0.406 176.208 176.600 0.024 0.000 1.054 67 K CA -0.955 55.344 56.287 0.019 0.000 0.879 67 K CB 1.718 34.226 32.500 0.013 0.000 1.252 67 K HN 0.099 nan 8.250 nan 0.000 0.471 68 L N 1.921 123.152 121.223 0.015 0.000 2.381 68 L HA 0.496 4.667 4.340 -0.283 0.000 0.268 68 L C -0.603 176.335 176.870 0.113 0.000 0.997 68 L CA -1.211 53.688 54.840 0.098 0.000 0.818 68 L CB 1.545 43.709 42.059 0.175 0.000 1.310 68 L HN 0.568 nan 8.230 nan 0.000 0.416 69 I N -0.915 119.729 120.570 0.123 0.000 3.062 69 I HA 0.513 4.513 4.170 -0.283 0.000 0.316 69 I C -0.235 176.022 176.117 0.233 0.000 1.041 69 I CA -0.570 60.815 61.300 0.141 0.000 1.069 69 I CB 0.829 38.815 38.000 -0.025 0.000 1.300 69 I HN 0.447 nan 8.210 nan 0.000 0.518 70 N N 1.224 119.966 118.700 0.070 0.000 2.456 70 N HA 0.201 4.772 4.740 -0.283 0.000 0.288 70 N C 1.024 176.461 175.510 -0.121 0.000 1.059 70 N CA -0.237 52.577 53.050 -0.395 0.000 0.946 70 N CB 2.092 40.169 38.487 -0.682 0.000 1.150 70 N HN 0.766 nan 8.380 nan 0.000 0.479 71 V N 1.434 121.264 119.914 -0.139 0.000 2.688 71 V HA -0.117 3.833 4.120 -0.283 0.000 0.256 71 V C 0.988 177.152 176.094 0.117 0.000 1.084 71 V CA 1.375 63.687 62.300 0.020 0.000 1.103 71 V CB -0.446 31.383 31.823 0.011 0.000 0.688 71 V HN 0.571 nan 8.190 nan 0.000 0.480 72 N N 1.404 120.097 118.700 -0.013 0.000 2.314 72 N HA 0.230 4.801 4.740 -0.283 0.000 0.200 72 N C 0.819 176.342 175.510 0.021 0.000 1.135 72 N CA 0.820 53.858 53.050 -0.020 0.000 0.835 72 N CB 0.688 39.092 38.487 -0.138 0.000 0.989 72 N HN 0.692 nan 8.380 nan 0.000 0.478 73 G N -0.556 108.296 108.800 0.085 0.000 2.531 73 G HA2 0.430 4.221 3.960 -0.283 0.000 0.281 73 G HA3 0.430 4.221 3.960 -0.283 0.000 0.281 73 G C -1.326 173.754 174.900 0.299 0.000 1.382 73 G CA -0.379 44.772 45.100 0.086 0.000 1.045 73 G HN 0.272 nan 8.290 nan 0.000 0.533 74 W N -1.289 120.027 121.300 0.025 0.000 3.275 74 W HA 0.455 4.933 4.660 -0.303 0.000 0.306 74 W C -0.655 175.989 176.519 0.208 0.000 1.259 74 W CA -0.969 56.466 57.345 0.150 0.000 1.194 74 W CB 0.901 30.387 29.460 0.043 0.000 1.375 74 W HN 0.888 nan 8.180 nan 0.000 0.564 75 C N 2.180 121.151 119.300 -0.548 0.000 3.323 75 C HA 0.850 5.140 4.460 -0.283 0.000 0.324 75 C C 1.071 175.102 174.990 -1.598 0.000 1.428 75 C CA -0.147 58.479 59.018 -0.653 0.000 1.368 75 C CB 1.273 29.049 27.740 0.060 0.000 1.731 75 C HN 1.360 nan 8.230 nan 0.000 0.455 76 A N 0.550 122.864 122.820 -0.843 0.000 2.209 76 A HA 0.146 4.296 4.320 -0.283 0.000 0.212 76 A C 1.796 179.278 177.584 -0.170 0.000 1.158 76 A CA 1.635 53.399 52.037 -0.456 0.000 0.742 76 A CB -0.724 18.283 19.000 0.011 0.000 0.790 76 A HN 1.007 nan 8.150 nan 0.000 0.472 77 S N -1.346 114.258 115.700 -0.160 0.000 2.631 77 S HA 0.026 4.326 4.470 -0.283 0.000 0.217 77 S C 0.104 174.751 174.600 0.079 0.000 0.958 77 S CA -0.689 57.504 58.200 -0.012 0.000 0.920 77 S CB -0.388 62.774 63.200 -0.064 0.000 0.776 77 S HN 0.693 nan 8.310 nan 0.000 0.517 78 W N 3.090 124.262 121.300 -0.214 0.000 2.409 78 W HA 0.072 4.554 4.660 -0.297 0.000 0.338 78 W C -0.484 176.046 176.519 0.018 0.000 1.273 78 W CA 0.935 58.211 57.345 -0.114 0.000 1.299 78 W CB 0.175 29.523 29.460 -0.188 0.000 1.192 78 W HN -0.118 nan 8.180 nan 0.000 0.565 79 T N 8.194 122.183 114.554 -0.942 0.000 2.928 79 T HA 0.192 4.372 4.350 -0.283 0.000 0.296 79 T C -0.841 173.055 174.700 -1.339 0.000 1.000 79 T CA -0.860 60.726 62.100 -0.857 0.000 0.989 79 T CB 1.053 69.574 68.868 -0.578 0.000 1.005 79 T HN 0.431 nan 8.240 nan 0.000 0.442 80 L N 3.741 124.281 121.223 -1.139 0.000 2.601 80 L HA 0.189 4.360 4.340 -0.283 0.000 0.277 80 L C 0.703 177.275 176.870 -0.497 0.000 1.219 80 L CA 0.355 54.734 54.840 -0.768 0.000 0.915 80 L CB 0.062 41.980 42.059 -0.234 0.000 1.160 80 L HN 0.570 nan 8.230 nan 0.000 0.494 81 K N 4.301 124.473 120.400 -0.380 0.000 2.448 81 K HA 0.177 4.327 4.320 -0.283 0.000 0.278 81 K C 0.944 177.439 176.600 -0.175 0.000 1.009 81 K CA 0.510 56.639 56.287 -0.264 0.000 0.995 81 K CB 1.026 33.423 32.500 -0.172 0.000 0.917 81 K HN 0.851 nan 8.250 nan 0.000 0.481 82 A N 4.481 127.199 122.820 -0.170 0.000 1.872 82 A HA 0.052 4.203 4.320 -0.283 0.000 0.214 82 A C 1.159 178.697 177.584 -0.077 0.000 1.187 82 A CA 1.297 53.264 52.037 -0.116 0.000 0.614 82 A CB -0.810 18.120 19.000 -0.116 0.000 0.826 82 A HN 0.865 nan 8.150 nan 0.000 0.442 83 G N 0.000 108.756 108.800 -0.073 0.000 5.446 83 G HA2 0.000 3.790 3.960 -0.283 0.000 0.244 83 G HA3 0.000 3.790 3.960 -0.283 0.000 0.244 83 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925