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 2fdq_1_C DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKNLKTKPA DDEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNQ LKGTSKEDAM KSYIDKVEEL KKKYGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.669 174.600 0.115 0.000 1.055 1 S CA 0.000 58.249 58.200 0.081 0.000 1.107 1 S CB 0.000 63.264 63.200 0.106 0.000 0.593 2 Q N 3.209 123.052 119.800 0.071 0.000 2.082 2 Q HA -0.128 4.213 4.340 0.001 0.000 0.211 2 Q C 2.064 178.152 176.000 0.146 0.000 1.002 2 Q CA 2.908 58.759 55.803 0.080 0.000 0.868 2 Q CB -0.908 27.849 28.738 0.030 0.000 0.931 2 Q HN 0.813 nan 8.270 nan 0.000 0.414 3 A N 0.613 123.496 122.820 0.105 0.000 1.848 3 A HA -0.320 4.001 4.320 0.001 0.000 0.217 3 A C 1.929 179.588 177.584 0.125 0.000 1.220 3 A CA 2.174 54.270 52.037 0.098 0.000 0.645 3 A CB -1.097 17.942 19.000 0.066 0.000 0.842 3 A HN 0.635 nan 8.150 nan 0.000 0.451 4 E N -1.441 118.829 120.200 0.118 0.000 2.108 4 E HA -0.280 4.070 4.350 0.001 0.000 0.203 4 E C 1.876 178.570 176.600 0.155 0.000 1.022 4 E CA 1.705 58.172 56.400 0.112 0.000 0.823 4 E CB -0.438 29.325 29.700 0.105 0.000 0.744 4 E HN 0.715 nan 8.360 nan 0.000 0.456 5 F N 2.218 122.227 119.950 0.099 0.000 2.113 5 F HA -0.169 4.358 4.527 0.001 0.000 0.297 5 F C 1.974 177.860 175.800 0.144 0.000 1.103 5 F CA 1.520 59.615 58.000 0.158 0.000 1.248 5 F CB 0.066 39.141 39.000 0.125 0.000 0.999 5 F HN -0.134 nan 8.300 nan 0.000 0.475 6 D N 0.418 121.066 120.400 0.414 0.000 2.218 6 D HA -0.207 4.434 4.640 0.001 0.000 0.204 6 D C 2.090 178.456 176.300 0.109 0.000 0.976 6 D CA 1.181 55.348 54.000 0.278 0.000 0.853 6 D CB -0.218 40.704 40.800 0.203 0.000 0.939 6 D HN 0.420 nan 8.370 nan 0.000 0.481 7 K N 0.996 121.442 120.400 0.076 0.000 2.067 7 K HA -0.017 4.304 4.320 0.001 0.000 0.203 7 K C 2.157 178.744 176.600 -0.021 0.000 1.048 7 K CA 0.920 57.223 56.287 0.026 0.000 0.954 7 K CB 0.007 32.524 32.500 0.028 0.000 0.737 7 K HN -0.086 nan 8.250 nan 0.000 0.444 8 A N 1.742 124.532 122.820 -0.050 0.000 1.869 8 A HA -0.216 4.104 4.320 0.001 0.000 0.218 8 A C 2.468 179.977 177.584 -0.124 0.000 1.203 8 A CA 2.526 54.491 52.037 -0.119 0.000 0.638 8 A CB -1.293 17.600 19.000 -0.178 0.000 0.831 8 A HN 0.550 nan 8.150 nan 0.000 0.450 9 A N -1.114 121.651 122.820 -0.092 0.000 1.948 9 A HA -0.220 4.101 4.320 0.001 0.000 0.220 9 A C 1.989 179.533 177.584 -0.067 0.000 1.177 9 A CA 2.034 54.042 52.037 -0.048 0.000 0.636 9 A CB -0.512 18.407 19.000 -0.136 0.000 0.815 9 A HN 0.510 nan 8.150 nan 0.000 0.449 10 E N 0.098 120.268 120.200 -0.049 0.000 2.038 10 E HA -0.191 4.160 4.350 0.001 0.000 0.195 10 E C 2.025 178.600 176.600 -0.042 0.000 1.000 10 E CA 1.513 57.892 56.400 -0.035 0.000 0.803 10 E CB -0.438 29.253 29.700 -0.014 0.000 0.750 10 E HN 0.777 nan 8.360 nan 0.000 0.448 11 E N 0.350 120.520 120.200 -0.050 0.000 2.049 11 E HA -0.163 4.187 4.350 0.001 0.000 0.198 11 E C 2.124 178.691 176.600 -0.056 0.000 1.007 11 E CA 1.211 57.580 56.400 -0.052 0.000 0.809 11 E CB -0.343 29.320 29.700 -0.062 0.000 0.749 11 E HN 0.049 nan 8.360 nan 0.000 0.450 12 V N 1.628 121.495 119.914 -0.079 0.000 3.099 12 V HA -0.233 3.888 4.120 0.001 0.000 0.269 12 V C 1.197 177.263 176.094 -0.046 0.000 1.150 12 V CA 1.642 63.899 62.300 -0.072 0.000 1.165 12 V CB -0.450 31.310 31.823 -0.105 0.000 0.756 12 V HN 0.185 nan 8.190 nan 0.000 0.527 13 K N 0.482 120.856 120.400 -0.043 0.000 2.505 13 K HA 0.136 4.457 4.320 0.001 0.000 0.192 13 K C 0.863 177.446 176.600 -0.027 0.000 1.025 13 K CA 0.388 56.655 56.287 -0.034 0.000 1.086 13 K CB 0.035 32.515 32.500 -0.034 0.000 0.840 13 K HN 0.434 nan 8.250 nan 0.000 0.514 14 N N 0.198 118.882 118.700 -0.026 0.000 2.143 14 N HA 0.088 4.829 4.740 0.001 0.000 0.222 14 N C -0.221 175.282 175.510 -0.012 0.000 1.264 14 N CA -0.128 52.911 53.050 -0.019 0.000 0.897 14 N CB 0.671 39.147 38.487 -0.018 0.000 1.092 14 N HN 0.075 nan 8.380 nan 0.000 0.516 15 L N 1.875 123.092 121.223 -0.009 0.000 2.667 15 L HA -0.061 4.280 4.340 0.001 0.000 0.278 15 L C 1.506 178.375 176.870 -0.002 0.000 1.217 15 L CA 0.427 55.277 54.840 0.017 0.000 0.935 15 L CB 0.549 42.622 42.059 0.025 0.000 1.193 15 L HN -0.052 nan 8.230 nan 0.000 0.493 16 K N 1.121 121.535 120.400 0.024 0.000 2.360 16 K HA -0.070 4.251 4.320 0.001 0.000 0.201 16 K C 0.397 176.979 176.600 -0.030 0.000 1.046 16 K CA 1.018 57.309 56.287 0.006 0.000 0.945 16 K CB -0.123 32.394 32.500 0.028 0.000 0.750 16 K HN 0.781 nan 8.250 nan 0.000 0.464 17 T N -1.852 112.647 114.554 -0.090 0.000 3.071 17 T HA 0.159 4.509 4.350 0.001 0.000 0.311 17 T C -0.831 173.620 174.700 -0.414 0.000 1.042 17 T CA -1.139 60.841 62.100 -0.200 0.000 1.028 17 T CB 1.808 70.581 68.868 -0.157 0.000 1.068 17 T HN 0.006 nan 8.240 nan 0.000 0.451 18 K N 4.450 124.685 120.400 -0.275 0.000 2.427 18 K HA -0.049 4.272 4.320 0.001 0.000 0.262 18 K C -1.783 174.536 176.600 -0.469 0.000 1.094 18 K CA -0.457 55.669 56.287 -0.269 0.000 1.184 18 K CB 0.140 32.545 32.500 -0.158 0.000 0.796 18 K HN 0.449 nan 8.250 nan 0.000 0.491 19 P HA 0.062 nan 4.420 nan 0.000 0.275 19 P C -0.630 176.589 177.300 -0.136 0.000 1.266 19 P CA -0.465 62.367 63.100 -0.447 0.000 0.793 19 P CB 0.578 32.233 31.700 -0.074 0.000 1.074 20 A N 0.214 123.058 122.820 0.040 0.000 2.364 20 A HA -0.013 4.307 4.320 0.001 0.000 0.258 20 A C 1.327 178.943 177.584 0.052 0.000 1.131 20 A CA 0.749 52.820 52.037 0.058 0.000 0.800 20 A CB -0.816 18.245 19.000 0.103 0.000 1.086 20 A HN 0.652 nan 8.150 nan 0.000 0.508 21 D N -1.077 119.356 120.400 0.055 0.000 2.144 21 D HA -0.129 4.511 4.640 0.001 0.000 0.207 21 D C 1.233 177.594 176.300 0.102 0.000 0.970 21 D CA 1.504 55.544 54.000 0.066 0.000 0.853 21 D CB -0.229 40.603 40.800 0.053 0.000 1.007 21 D HN 0.635 nan 8.370 nan 0.000 0.469 22 D N 0.094 120.557 120.400 0.106 0.000 2.311 22 D HA -0.187 4.453 4.640 0.001 0.000 0.212 22 D C 1.419 177.832 176.300 0.189 0.000 0.972 22 D CA 0.997 55.082 54.000 0.142 0.000 0.887 22 D CB -0.473 40.401 40.800 0.124 0.000 0.915 22 D HN 0.518 nan 8.370 nan 0.000 0.497 23 E N -0.414 119.877 120.200 0.152 0.000 2.060 23 E HA -0.052 4.299 4.350 0.001 0.000 0.189 23 E C 2.059 178.783 176.600 0.206 0.000 0.974 23 E CA 0.329 56.822 56.400 0.155 0.000 0.808 23 E CB -0.275 29.486 29.700 0.101 0.000 0.768 23 E HN 0.143 nan 8.360 nan 0.000 0.453 24 M N 1.367 121.063 119.600 0.159 0.000 2.108 24 M HA -0.191 4.290 4.480 0.001 0.000 0.257 24 M C 1.925 178.371 176.300 0.242 0.000 1.071 24 M CA 1.662 57.060 55.300 0.163 0.000 1.093 24 M CB -0.348 32.315 32.600 0.105 0.000 1.345 24 M HN 0.143 nan 8.290 nan 0.000 0.403 25 L N -1.621 119.750 121.223 0.246 0.000 2.240 25 L HA -0.140 4.201 4.340 0.001 0.000 0.211 25 L C 2.378 179.472 176.870 0.373 0.000 1.106 25 L CA 0.515 55.532 54.840 0.295 0.000 0.793 25 L CB -0.870 41.324 42.059 0.224 0.000 0.927 25 L HN 0.181 nan 8.230 nan 0.000 0.446 26 F N 1.107 121.189 119.950 0.219 0.000 2.113 26 F HA -0.216 4.311 4.527 0.001 0.000 0.297 26 F C 2.312 178.279 175.800 0.280 0.000 1.103 26 F CA 1.291 59.427 58.000 0.228 0.000 1.248 26 F CB 0.010 39.043 39.000 0.055 0.000 0.999 26 F HN -0.151 nan 8.300 nan 0.000 0.475 27 I N 0.013 120.902 120.570 0.531 0.000 2.045 27 I HA -0.330 3.841 4.170 0.001 0.000 0.233 27 I C 2.320 178.720 176.117 0.471 0.000 1.048 27 I CA 1.825 63.415 61.300 0.483 0.000 1.313 27 I CB -1.861 36.332 38.000 0.321 0.000 1.043 27 I HN 0.263 nan 8.210 nan 0.000 0.393 28 Y N 2.554 123.022 120.300 0.280 0.000 1.929 28 Y HA -0.459 4.092 4.550 0.001 0.000 0.247 28 Y C 3.058 179.035 175.900 0.127 0.000 1.176 28 Y CA 3.350 61.570 58.100 0.200 0.000 1.075 28 Y CB -0.998 37.553 38.460 0.152 0.000 0.907 28 Y HN 0.383 nan 8.280 nan 0.000 0.499 29 S N -1.012 114.755 115.700 0.112 0.000 2.434 29 S HA -0.360 4.110 4.470 0.001 0.000 0.243 29 S C 1.568 175.967 174.600 -0.335 0.000 1.045 29 S CA 2.093 60.243 58.200 -0.084 0.000 1.019 29 S CB -0.992 62.279 63.200 0.118 0.000 0.811 29 S HN 0.783 nan 8.310 nan 0.000 0.485 30 H N -1.084 117.873 119.070 -0.189 0.000 2.399 30 H HA 0.191 4.747 4.556 0.001 0.000 0.300 30 H C 1.766 176.954 175.328 -0.234 0.000 1.048 30 H CA 1.100 57.065 56.048 -0.138 0.000 1.370 30 H CB -0.783 29.048 29.762 0.115 0.000 1.428 30 H HN 0.487 nan 8.280 nan 0.000 0.534 31 Y N 2.382 122.531 120.300 -0.252 0.000 2.298 31 Y HA -0.255 4.295 4.550 0.001 0.000 0.287 31 Y C 1.510 177.108 175.900 -0.503 0.000 1.164 31 Y CA 1.223 59.074 58.100 -0.415 0.000 1.229 31 Y CB 0.022 38.264 38.460 -0.363 0.000 0.977 31 Y HN -0.017 nan 8.280 nan 0.000 0.538 32 K N -0.225 119.610 120.400 -0.941 0.000 1.991 32 K HA -0.147 4.173 4.320 0.001 0.000 0.208 32 K C 1.929 177.933 176.600 -0.994 0.000 1.038 32 K CA 1.257 56.724 56.287 -1.368 0.000 0.943 32 K CB -1.094 29.998 32.500 -2.347 0.000 0.736 32 K HN 0.199 nan 8.250 nan 0.000 0.440 33 Q N 0.625 119.933 119.800 -0.820 0.000 2.592 33 Q HA -0.106 4.235 4.340 0.001 0.000 0.219 33 Q C 1.030 176.857 176.000 -0.287 0.000 0.984 33 Q CA 1.134 56.743 55.803 -0.323 0.000 0.911 33 Q CB -0.217 28.387 28.738 -0.222 0.000 0.962 33 Q HN 0.398 nan 8.270 nan 0.000 0.532 34 A N -2.400 120.176 122.820 -0.408 0.000 2.226 34 A HA 0.112 4.432 4.320 0.001 0.000 0.207 34 A C 1.773 179.041 177.584 -0.527 0.000 1.293 34 A CA 0.570 52.358 52.037 -0.415 0.000 0.968 34 A CB 0.149 18.887 19.000 -0.437 0.000 1.044 34 A HN 0.451 nan 8.150 nan 0.000 0.493 35 T N -3.363 110.822 114.554 -0.615 0.000 3.021 35 T HA 0.107 4.457 4.350 0.001 0.000 0.245 35 T C 1.634 176.107 174.700 -0.379 0.000 1.028 35 T CA 1.258 63.021 62.100 -0.561 0.000 1.139 35 T CB -0.249 68.144 68.868 -0.790 0.000 0.884 35 T HN -0.054 nan 8.240 nan 0.000 0.457 36 V N 1.134 120.823 119.914 -0.375 0.000 2.374 36 V HA 0.520 4.640 4.120 0.001 0.000 0.241 36 V C 1.724 177.791 176.094 -0.045 0.000 1.034 36 V CA 1.578 63.783 62.300 -0.159 0.000 1.037 36 V CB -0.445 31.345 31.823 -0.056 0.000 0.682 36 V HN 1.046 nan 8.190 nan 0.000 0.463 37 G N -0.258 108.538 108.800 -0.007 0.000 2.297 37 G HA2 -0.098 3.863 3.960 0.001 0.000 0.209 37 G HA3 -0.098 3.863 3.960 0.001 0.000 0.209 37 G C -1.547 173.464 174.900 0.185 0.000 1.267 37 G CA -0.297 44.824 45.100 0.034 0.000 1.127 37 G HN 0.199 nan 8.290 nan 0.000 0.498 38 D N 0.674 121.115 120.400 0.069 0.000 2.455 38 D HA 0.269 4.910 4.640 0.001 0.000 0.241 38 D C 1.120 177.332 176.300 -0.147 0.000 1.138 38 D CA 0.096 54.086 54.000 -0.017 0.000 0.877 38 D CB 1.274 42.022 40.800 -0.087 0.000 1.187 38 D HN 0.639 nan 8.370 nan 0.000 0.451 39 I N 2.443 122.613 120.570 -0.667 0.000 3.076 39 I HA -0.293 3.877 4.170 0.001 0.000 0.321 39 I C 0.892 176.654 176.117 -0.593 0.000 1.216 39 I CA 0.589 61.035 61.300 -1.423 0.000 1.460 39 I CB 0.326 37.235 38.000 -1.818 0.000 1.313 39 I HN 0.395 nan 8.210 nan 0.000 0.546 40 N N 4.306 122.768 118.700 -0.396 0.000 2.240 40 N HA 0.069 4.810 4.740 0.001 0.000 0.240 40 N C -0.268 175.236 175.510 -0.010 0.000 1.277 40 N CA 0.003 52.989 53.050 -0.106 0.000 0.873 40 N CB 0.316 38.803 38.487 0.001 0.000 1.222 40 N HN 0.634 nan 8.380 nan 0.000 0.507 41 T N -2.698 111.865 114.554 0.016 0.000 2.927 41 T HA 0.465 4.816 4.350 0.001 0.000 0.286 41 T C -0.281 174.549 174.700 0.217 0.000 1.040 41 T CA -0.604 61.585 62.100 0.148 0.000 1.010 41 T CB 2.152 71.164 68.868 0.241 0.000 1.177 41 T HN 0.017 nan 8.240 nan 0.000 0.546 42 E N 0.453 120.710 120.200 0.094 0.000 2.349 42 E HA 0.255 4.605 4.350 0.001 0.000 0.262 42 E C -0.054 176.324 176.600 -0.370 0.000 1.088 42 E CA -0.676 55.675 56.400 -0.081 0.000 0.899 42 E CB 1.100 30.735 29.700 -0.109 0.000 1.044 42 E HN 0.447 nan 8.360 nan 0.000 0.420 43 R N 2.602 122.582 120.500 -0.866 0.000 2.438 43 R HA 0.161 4.502 4.340 0.001 0.000 0.287 43 R C -2.020 173.897 176.300 -0.637 0.000 1.077 43 R CA -1.326 53.892 56.100 -1.471 0.000 1.034 43 R CB 0.371 29.733 30.300 -1.563 0.000 0.993 43 R HN 0.299 nan 8.270 nan 0.000 0.459 44 P HA 0.178 nan 4.420 nan 0.000 0.272 44 P C -0.622 176.537 177.300 -0.235 0.000 1.230 44 P CA -0.268 62.701 63.100 -0.220 0.000 0.788 44 P CB 1.299 32.937 31.700 -0.103 0.000 0.949 45 G N -0.384 108.296 108.800 -0.200 0.000 3.176 45 G HA2 0.626 4.586 3.960 0.001 0.000 0.272 45 G HA3 0.626 4.586 3.960 0.001 0.000 0.272 45 G C -0.455 174.303 174.900 -0.237 0.000 1.349 45 G CA -0.699 44.276 45.100 -0.208 0.000 0.953 45 G HN 0.482 nan 8.290 nan 0.000 0.559 46 M N -2.299 117.171 119.600 -0.216 0.000 7.319 46 M HA -0.206 4.275 4.480 0.001 0.000 0.290 46 M C 1.219 177.285 176.300 -0.391 0.000 0.480 46 M CA 1.893 57.061 55.300 -0.219 0.000 1.311 46 M CB -1.317 31.181 32.600 -0.171 0.000 0.421 46 M HN 0.336 nan 8.290 nan 0.000 0.466 47 L N -0.717 120.242 121.223 -0.441 0.000 2.858 47 L HA 0.277 4.617 4.340 0.001 0.000 0.251 47 L C 0.047 176.408 176.870 -0.848 0.000 1.149 47 L CA -0.148 54.255 54.840 -0.729 0.000 0.955 47 L CB 0.150 42.082 42.059 -0.212 0.000 1.289 47 L HN 0.538 nan 8.230 nan 0.000 0.542 48 D N 0.273 120.352 120.400 -0.535 0.000 2.441 48 D HA 0.001 4.642 4.640 0.001 0.000 0.243 48 D C 0.806 176.932 176.300 -0.290 0.000 1.257 48 D CA 0.213 54.037 54.000 -0.292 0.000 1.027 48 D CB 0.195 40.895 40.800 -0.167 0.000 1.084 48 D HN 0.023 nan 8.370 nan 0.000 0.514 49 F N 1.909 121.862 119.950 0.005 0.000 2.446 49 F HA 0.148 4.675 4.527 0.000 0.000 0.292 49 F C 2.374 178.185 175.800 0.018 0.000 1.096 49 F CA 0.187 58.195 58.000 0.013 0.000 1.438 49 F CB -0.219 38.789 39.000 0.012 0.000 1.107 49 F HN 0.276 nan 8.300 nan 0.000 0.546 50 K N 0.648 121.158 120.400 0.183 0.000 2.103 50 K HA -0.123 4.198 4.320 0.001 0.000 0.207 50 K C 2.294 178.928 176.600 0.057 0.000 1.048 50 K CA 1.511 57.856 56.287 0.096 0.000 0.930 50 K CB -0.611 31.921 32.500 0.052 0.000 0.716 50 K HN 0.332 nan 8.250 nan 0.000 0.444 51 G N 1.193 110.023 108.800 0.050 0.000 2.424 51 G HA2 -0.219 3.742 3.960 0.001 0.000 0.214 51 G HA3 -0.219 3.742 3.960 0.001 0.000 0.214 51 G C 1.172 176.151 174.900 0.131 0.000 1.202 51 G CA 0.634 45.763 45.100 0.048 0.000 0.793 51 G HN 0.257 nan 8.290 nan 0.000 0.534 52 K N 0.801 121.275 120.400 0.123 0.000 2.189 52 K HA -0.168 4.152 4.320 0.001 0.000 0.207 52 K C 2.807 179.564 176.600 0.262 0.000 1.046 52 K CA 1.178 57.571 56.287 0.176 0.000 0.928 52 K CB -0.250 32.330 32.500 0.133 0.000 0.720 52 K HN 0.303 nan 8.250 nan 0.000 0.458 53 A N 1.802 124.744 122.820 0.204 0.000 1.841 53 A HA -0.170 4.151 4.320 0.001 0.000 0.214 53 A C 1.978 179.670 177.584 0.179 0.000 1.195 53 A CA 1.424 53.569 52.037 0.179 0.000 0.611 53 A CB -0.348 18.732 19.000 0.133 0.000 0.835 53 A HN 0.165 nan 8.150 nan 0.000 0.443 54 K N -1.811 118.646 120.400 0.095 0.000 2.074 54 K HA -0.250 4.071 4.320 0.001 0.000 0.209 54 K C 1.773 178.544 176.600 0.285 0.000 1.048 54 K CA 1.811 58.089 56.287 -0.015 0.000 0.926 54 K CB -0.283 31.924 32.500 -0.489 0.000 0.713 54 K HN 0.694 nan 8.250 nan 0.000 0.444 55 W N 2.490 123.881 121.300 0.151 0.000 2.348 55 W HA -0.218 4.443 4.660 0.001 0.000 0.324 55 W C 1.680 178.296 176.519 0.162 0.000 1.209 55 W CA 1.701 59.162 57.345 0.194 0.000 1.275 55 W CB -0.410 29.103 29.460 0.089 0.000 1.175 55 W HN 0.082 nan 8.180 nan 0.000 0.461 56 D N 0.157 120.806 120.400 0.414 0.000 2.191 56 D HA -0.298 4.342 4.640 0.001 0.000 0.195 56 D C 2.052 178.383 176.300 0.052 0.000 1.003 56 D CA 2.123 56.260 54.000 0.228 0.000 0.867 56 D CB -0.927 40.026 40.800 0.255 0.000 0.926 56 D HN 0.291 nan 8.370 nan 0.000 0.450 57 A N 0.847 123.743 122.820 0.127 0.000 1.845 57 A HA -0.185 4.135 4.320 0.001 0.000 0.215 57 A C 2.092 179.730 177.584 0.090 0.000 1.195 57 A CA 1.525 53.641 52.037 0.133 0.000 0.616 57 A CB -1.256 17.885 19.000 0.234 0.000 0.832 57 A HN 0.405 nan 8.150 nan 0.000 0.443 58 W N 1.597 122.827 121.300 -0.118 0.000 2.465 58 W HA -0.125 4.535 4.660 0.001 0.000 0.268 58 W C 1.622 177.931 176.519 -0.351 0.000 1.242 58 W CA 1.220 58.416 57.345 -0.248 0.000 1.248 58 W CB -0.775 28.549 29.460 -0.227 0.000 1.118 58 W HN 0.453 nan 8.180 nan 0.000 0.587 59 N N -0.043 118.409 118.700 -0.414 0.000 2.080 59 N HA -0.219 4.522 4.740 0.001 0.000 0.189 59 N C 1.869 177.207 175.510 -0.286 0.000 1.036 59 N CA 1.971 54.667 53.050 -0.590 0.000 0.846 59 N CB -0.600 37.434 38.487 -0.756 0.000 1.015 59 N HN -0.012 nan 8.380 nan 0.000 0.423 60 Q N 0.027 119.731 119.800 -0.160 0.000 2.217 60 Q HA -0.146 4.195 4.340 0.001 0.000 0.209 60 Q C 1.894 177.835 176.000 -0.099 0.000 0.988 60 Q CA 1.052 56.801 55.803 -0.089 0.000 0.878 60 Q CB -0.354 28.362 28.738 -0.037 0.000 0.909 60 Q HN 0.532 nan 8.270 nan 0.000 0.424 61 L N 0.498 121.650 121.223 -0.119 0.000 2.492 61 L HA 0.025 4.365 4.340 0.001 0.000 0.223 61 L C 1.254 178.065 176.870 -0.097 0.000 1.132 61 L CA -0.021 54.748 54.840 -0.118 0.000 0.850 61 L CB -0.278 41.681 42.059 -0.168 0.000 0.966 61 L HN 0.058 nan 8.230 nan 0.000 0.454 62 K N 1.065 121.385 120.400 -0.133 0.000 2.561 62 K HA 0.002 4.322 4.320 0.001 0.000 0.280 62 K C 1.147 177.698 176.600 -0.081 0.000 0.975 62 K CA 1.074 57.285 56.287 -0.126 0.000 1.024 62 K CB 0.234 32.628 32.500 -0.177 0.000 0.883 62 K HN 0.211 nan 8.250 nan 0.000 0.496 63 G N 2.163 110.925 108.800 -0.063 0.000 2.217 63 G HA2 -0.230 3.731 3.960 0.001 0.000 0.246 63 G HA3 -0.230 3.731 3.960 0.001 0.000 0.246 63 G C -0.024 174.853 174.900 -0.037 0.000 0.990 63 G CA 0.333 45.405 45.100 -0.046 0.000 0.627 63 G HN 0.702 nan 8.290 nan 0.000 0.522 64 T N 2.265 116.793 114.554 -0.043 0.000 2.817 64 T HA 0.555 4.905 4.350 0.001 0.000 0.293 64 T C 0.850 175.528 174.700 -0.036 0.000 0.964 64 T CA 0.433 62.511 62.100 -0.037 0.000 1.085 64 T CB 1.535 70.370 68.868 -0.055 0.000 0.921 64 T HN 1.183 nan 8.240 nan 0.000 0.502 65 S N 3.192 118.876 115.700 -0.026 0.000 2.584 65 S HA 0.204 4.674 4.470 0.001 0.000 0.270 65 S C 1.344 175.918 174.600 -0.043 0.000 1.346 65 S CA -0.670 57.511 58.200 -0.031 0.000 1.018 65 S CB 0.788 63.977 63.200 -0.019 0.000 0.899 65 S HN 0.656 nan 8.310 nan 0.000 0.542 66 K N 0.894 121.256 120.400 -0.064 0.000 2.009 66 K HA -0.134 4.187 4.320 0.001 0.000 0.210 66 K C 2.144 178.699 176.600 -0.074 0.000 1.049 66 K CA 1.590 57.816 56.287 -0.102 0.000 0.929 66 K CB -0.351 32.073 32.500 -0.126 0.000 0.714 66 K HN 0.639 nan 8.250 nan 0.000 0.440 67 E N 1.398 121.573 120.200 -0.042 0.000 2.021 67 E HA -0.207 4.143 4.350 0.001 0.000 0.200 67 E C 1.717 178.338 176.600 0.035 0.000 1.015 67 E CA 1.392 57.789 56.400 -0.005 0.000 0.824 67 E CB -0.456 29.246 29.700 0.004 0.000 0.762 67 E HN 0.279 nan 8.360 nan 0.000 0.454 68 D N 0.169 120.590 120.400 0.035 0.000 2.311 68 D HA -0.120 4.521 4.640 0.001 0.000 0.212 68 D C 1.553 177.913 176.300 0.101 0.000 0.972 68 D CA 0.988 55.028 54.000 0.067 0.000 0.887 68 D CB -0.026 40.802 40.800 0.047 0.000 0.915 68 D HN 0.171 nan 8.370 nan 0.000 0.497 69 A N 0.718 123.575 122.820 0.062 0.000 1.831 69 A HA -0.068 4.252 4.320 0.001 0.000 0.213 69 A C 2.270 179.994 177.584 0.233 0.000 1.223 69 A CA 0.657 52.745 52.037 0.086 0.000 0.604 69 A CB -0.513 18.455 19.000 -0.052 0.000 0.878 69 A HN 0.029 nan 8.150 nan 0.000 0.450 70 M N -0.164 119.532 119.600 0.161 0.000 2.163 70 M HA -0.285 4.196 4.480 0.001 0.000 0.258 70 M C 2.185 178.754 176.300 0.447 0.000 1.071 70 M CA 2.332 57.873 55.300 0.402 0.000 1.093 70 M CB -0.768 31.937 32.600 0.176 0.000 1.285 70 M HN 0.366 nan 8.290 nan 0.000 0.420 71 K N 0.489 121.050 120.400 0.268 0.000 2.049 71 K HA -0.242 4.079 4.320 0.001 0.000 0.219 71 K C 2.103 178.846 176.600 0.238 0.000 1.056 71 K CA 2.447 58.863 56.287 0.215 0.000 0.946 71 K CB -0.726 31.861 32.500 0.144 0.000 0.723 71 K HN 0.508 nan 8.250 nan 0.000 0.453 72 S N 0.575 116.444 115.700 0.281 0.000 2.374 72 S HA -0.276 4.195 4.470 0.001 0.000 0.227 72 S C 2.054 176.852 174.600 0.330 0.000 1.037 72 S CA 1.475 59.868 58.200 0.321 0.000 1.024 72 S CB -0.875 62.591 63.200 0.444 0.000 0.861 72 S HN 0.389 nan 8.310 nan 0.000 0.456 73 Y N 2.728 123.191 120.300 0.271 0.000 2.053 73 Y HA -0.176 4.374 4.550 0.001 0.000 0.277 73 Y C 2.036 177.970 175.900 0.058 0.000 1.159 73 Y CA 1.449 59.667 58.100 0.197 0.000 1.125 73 Y CB -0.754 37.882 38.460 0.293 0.000 0.969 73 Y HN 0.270 nan 8.280 nan 0.000 0.492 74 I N 0.062 120.687 120.570 0.092 0.000 2.052 74 I HA -0.428 3.743 4.170 0.001 0.000 0.235 74 I C 2.219 178.267 176.117 -0.115 0.000 1.046 74 I CA 1.789 63.054 61.300 -0.058 0.000 1.308 74 I CB -0.778 37.267 38.000 0.076 0.000 1.031 74 I HN 0.222 nan 8.210 nan 0.000 0.395 75 D N 0.988 121.361 120.400 -0.045 0.000 2.321 75 D HA -0.294 4.347 4.640 0.001 0.000 0.194 75 D C 1.985 178.184 176.300 -0.169 0.000 1.013 75 D CA 1.806 55.756 54.000 -0.083 0.000 0.863 75 D CB -0.561 40.207 40.800 -0.053 0.000 1.011 75 D HN 0.111 nan 8.370 nan 0.000 0.457 76 K N 0.700 120.959 120.400 -0.236 0.000 2.097 76 K HA -0.176 4.145 4.320 0.001 0.000 0.214 76 K C 2.047 178.468 176.600 -0.298 0.000 1.052 76 K CA 1.074 57.150 56.287 -0.352 0.000 0.932 76 K CB -0.798 31.386 32.500 -0.527 0.000 0.716 76 K HN 0.064 nan 8.250 nan 0.000 0.455 77 V N 1.204 120.911 119.914 -0.344 0.000 2.324 77 V HA -0.244 3.877 4.120 0.001 0.000 0.250 77 V C 2.255 178.222 176.094 -0.211 0.000 1.060 77 V CA 2.161 64.261 62.300 -0.333 0.000 1.042 77 V CB -0.489 31.074 31.823 -0.434 0.000 0.650 77 V HN 0.394 nan 8.190 nan 0.000 0.450 78 E N -0.426 119.667 120.200 -0.179 0.000 2.150 78 E HA -0.219 4.132 4.350 0.001 0.000 0.193 78 E C 2.167 178.683 176.600 -0.139 0.000 0.985 78 E CA 1.141 57.462 56.400 -0.132 0.000 0.814 78 E CB -0.135 29.503 29.700 -0.103 0.000 0.752 78 E HN 0.753 nan 8.360 nan 0.000 0.466 79 E N 0.341 120.439 120.200 -0.169 0.000 2.107 79 E HA -0.067 4.283 4.350 0.001 0.000 0.191 79 E C 2.005 178.486 176.600 -0.199 0.000 0.982 79 E CA 0.405 56.696 56.400 -0.182 0.000 0.809 79 E CB 0.096 29.667 29.700 -0.214 0.000 0.756 79 E HN 0.167 nan 8.360 nan 0.000 0.459 80 L N 0.189 121.306 121.223 -0.176 0.000 2.395 80 L HA -0.040 4.300 4.340 0.001 0.000 0.218 80 L C 2.248 179.064 176.870 -0.090 0.000 1.130 80 L CA 0.585 55.348 54.840 -0.128 0.000 0.826 80 L CB -0.089 41.957 42.059 -0.021 0.000 0.941 80 L HN 0.036 nan 8.230 nan 0.000 0.451 81 K N 0.484 120.825 120.400 -0.097 0.000 1.991 81 K HA -0.098 4.223 4.320 0.001 0.000 0.207 81 K C 2.102 178.648 176.600 -0.089 0.000 1.045 81 K CA 1.072 57.319 56.287 -0.065 0.000 0.937 81 K CB 0.025 32.483 32.500 -0.070 0.000 0.720 81 K HN 0.088 nan 8.250 nan 0.000 0.438 82 K N 1.027 121.357 120.400 -0.117 0.000 2.113 82 K HA -0.217 4.103 4.320 0.001 0.000 0.208 82 K C 2.139 178.637 176.600 -0.171 0.000 1.047 82 K CA 1.431 57.646 56.287 -0.121 0.000 0.928 82 K CB -0.033 32.397 32.500 -0.118 0.000 0.716 82 K HN 0.072 nan 8.250 nan 0.000 0.446 83 K N -0.191 120.037 120.400 -0.286 0.000 2.103 83 K HA -0.121 4.200 4.320 0.001 0.000 0.204 83 K C 1.076 177.355 176.600 -0.535 0.000 1.052 83 K CA 1.273 57.271 56.287 -0.482 0.000 0.945 83 K CB 0.182 32.236 32.500 -0.743 0.000 0.722 83 K HN 0.115 nan 8.250 nan 0.000 0.443 84 Y N -0.556 119.715 120.300 -0.047 0.000 2.430 84 Y HA 0.324 4.875 4.550 0.002 0.000 0.254 84 Y C 0.540 176.418 175.900 -0.037 0.000 1.088 84 Y CA -0.004 58.072 58.100 -0.039 0.000 1.267 84 Y CB 0.878 39.314 38.460 -0.039 0.000 1.204 84 Y HN 0.185 nan 8.280 nan 0.000 0.515 85 G N 1.908 110.743 108.800 0.057 0.000 2.778 85 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 85 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 85 G C -0.332 174.589 174.900 0.034 0.000 1.309 85 G CA -0.193 44.923 45.100 0.027 0.000 0.904 85 G HN 0.438 nan 8.290 nan 0.000 0.593 86 I N 0.000 120.575 120.570 0.009 0.000 2.984 86 I HA 0.000 4.171 4.170 0.001 0.000 0.288 86 I CA 0.000 61.301 61.300 0.002 0.000 1.566 86 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494