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 2a8k_1_D DATA FIRST_RESID 12 DATA SEQUENCE LKIDQKIRGQ MPERGWTEDD IKNTVSNGAT GTSFDKRSPK KTPPDYLGRN DATA SEQUENCE DPATVYGSPG KYVVVNDRTG EVTQISDKTD PGWVDDSRIQ WGNK 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.836 176.870 -0.057 0.000 1.165 12 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 12 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 13 K N 5.941 126.309 120.400 -0.055 0.000 2.324 13 K HA 0.757 5.076 4.320 -0.002 0.000 0.253 13 K C -1.244 175.323 176.600 -0.055 0.000 0.932 13 K CA -0.606 55.653 56.287 -0.048 0.000 0.799 13 K CB 2.421 34.898 32.500 -0.038 0.000 1.154 13 K HN 0.495 nan 8.250 nan 0.000 0.425 14 I N 3.394 123.933 120.570 -0.052 0.000 2.448 14 I HA 0.096 4.266 4.170 -0.002 0.000 0.281 14 I C -0.275 175.816 176.117 -0.042 0.000 1.027 14 I CA -0.939 60.327 61.300 -0.056 0.000 1.111 14 I CB 1.342 39.304 38.000 -0.063 0.000 1.236 14 I HN 0.697 nan 8.210 nan 0.000 0.452 15 D N 5.010 125.387 120.400 -0.038 0.000 2.414 15 D HA 0.045 4.684 4.640 -0.002 0.000 0.251 15 D C 0.871 177.156 176.300 -0.026 0.000 1.252 15 D CA -0.357 53.625 54.000 -0.030 0.000 0.999 15 D CB 0.785 41.570 40.800 -0.026 0.000 1.093 15 D HN 0.311 nan 8.370 nan 0.000 0.515 16 Q N -0.370 119.418 119.800 -0.020 0.000 2.135 16 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 16 Q C 1.842 177.837 176.000 -0.009 0.000 0.981 16 Q CA 1.397 57.191 55.803 -0.014 0.000 0.856 16 Q CB -0.412 28.318 28.738 -0.013 0.000 0.902 16 Q HN 0.668 nan 8.270 nan 0.000 0.425 17 K N 0.439 120.836 120.400 -0.006 0.000 2.009 17 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 17 K C 2.053 178.650 176.600 -0.005 0.000 1.049 17 K CA 1.068 57.357 56.287 0.003 0.000 0.929 17 K CB -0.017 32.491 32.500 0.012 0.000 0.714 17 K HN 0.058 nan 8.250 nan 0.000 0.440 18 I N 1.666 122.224 120.570 -0.021 0.000 2.226 18 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 18 I C 2.402 178.496 176.117 -0.039 0.000 1.100 18 I CA 1.267 62.540 61.300 -0.044 0.000 1.374 18 I CB -1.124 36.832 38.000 -0.073 0.000 1.057 18 I HN 0.255 nan 8.210 nan 0.000 0.413 19 R N 0.766 121.249 120.500 -0.028 0.000 2.091 19 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 19 R C 2.311 178.609 176.300 -0.002 0.000 1.136 19 R CA 1.512 57.602 56.100 -0.016 0.000 0.959 19 R CB -1.315 28.977 30.300 -0.014 0.000 0.856 19 R HN 0.449 nan 8.270 nan 0.000 0.437 20 G N 0.555 109.356 108.800 0.001 0.000 2.443 20 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 20 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 20 G C 1.320 176.230 174.900 0.016 0.000 1.131 20 G CA 0.155 45.261 45.100 0.010 0.000 0.775 20 G HN 0.388 nan 8.290 nan 0.000 0.547 21 Q N -0.581 119.227 119.800 0.012 0.000 2.269 21 Q HA 0.160 4.499 4.340 -0.002 0.000 0.201 21 Q C 2.600 178.623 176.000 0.039 0.000 0.946 21 Q CA 0.267 56.082 55.803 0.020 0.000 0.877 21 Q CB -0.144 28.597 28.738 0.005 0.000 0.963 21 Q HN 0.469 nan 8.270 nan 0.000 0.472 22 M N 1.242 120.866 119.600 0.040 0.000 2.110 22 M HA -0.188 4.291 4.480 -0.002 0.000 0.257 22 M C -0.702 175.659 176.300 0.101 0.000 1.071 22 M CA 2.052 57.412 55.300 0.099 0.000 1.096 22 M CB -1.599 31.048 32.600 0.078 0.000 1.300 22 M HN 0.097 nan 8.290 nan 0.000 0.411 23 P HA -0.135 nan 4.420 nan 0.000 0.220 23 P C 0.584 177.899 177.300 0.025 0.000 1.148 23 P CA 1.492 64.612 63.100 0.034 0.000 0.803 23 P CB -0.243 31.470 31.700 0.022 0.000 0.782 24 E N 0.106 120.325 120.200 0.032 0.000 2.152 24 E HA -0.047 4.302 4.350 -0.002 0.000 0.192 24 E C 1.782 178.392 176.600 0.018 0.000 0.983 24 E CA 0.630 57.046 56.400 0.026 0.000 0.818 24 E CB -0.168 29.552 29.700 0.034 0.000 0.758 24 E HN 0.326 nan 8.360 nan 0.000 0.467 25 R N -0.306 120.218 120.500 0.039 0.000 2.468 25 R HA 0.170 4.509 4.340 -0.002 0.000 0.280 25 R C 0.597 176.868 176.300 -0.048 0.000 0.963 25 R CA 0.426 56.539 56.100 0.022 0.000 1.083 25 R CB 1.042 31.387 30.300 0.076 0.000 1.200 25 R HN 0.196 nan 8.270 nan 0.000 0.541 26 G N 0.833 109.592 108.800 -0.068 0.000 2.147 26 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.244 26 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.244 26 G C -0.563 174.158 174.900 -0.298 0.000 1.005 26 G CA -0.050 44.927 45.100 -0.204 0.000 0.713 26 G HN 0.279 nan 8.290 nan 0.000 0.515 27 W N 0.026 121.275 121.300 -0.084 0.000 2.639 27 W HA 0.701 5.354 4.660 -0.013 0.000 0.347 27 W C 0.721 177.208 176.519 -0.053 0.000 1.067 27 W CA -0.038 57.263 57.345 -0.073 0.000 1.218 27 W CB 1.671 31.080 29.460 -0.085 0.000 1.393 27 W HN 0.458 nan 8.180 nan 0.000 0.557 28 T N -2.818 111.875 114.554 0.232 0.000 2.926 28 T HA 0.292 4.641 4.350 -0.002 0.000 0.289 28 T C 0.603 175.377 174.700 0.123 0.000 1.054 28 T CA -0.711 61.462 62.100 0.122 0.000 1.015 28 T CB 2.028 70.934 68.868 0.063 0.000 1.167 28 T HN 0.630 nan 8.240 nan 0.000 0.526 29 E N 0.127 120.364 120.200 0.063 0.000 2.110 29 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 29 E C 1.095 177.719 176.600 0.039 0.000 0.988 29 E CA 1.526 57.946 56.400 0.034 0.000 0.804 29 E CB -0.046 29.660 29.700 0.011 0.000 0.745 29 E HN 0.650 nan 8.360 nan 0.000 0.458 30 D N 0.488 120.914 120.400 0.044 0.000 2.183 30 D HA -0.146 4.493 4.640 -0.002 0.000 0.203 30 D C 1.599 177.942 176.300 0.072 0.000 0.969 30 D CA 0.700 54.724 54.000 0.040 0.000 0.842 30 D CB -0.217 40.599 40.800 0.027 0.000 0.957 30 D HN 0.249 nan 8.370 nan 0.000 0.484 31 D N 1.023 121.494 120.400 0.119 0.000 2.117 31 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 31 D C 2.310 178.796 176.300 0.310 0.000 0.987 31 D CA 0.467 54.581 54.000 0.189 0.000 0.829 31 D CB 0.033 40.957 40.800 0.207 0.000 0.961 31 D HN 0.205 nan 8.370 nan 0.000 0.460 32 I N 0.501 121.233 120.570 0.269 0.000 2.202 32 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 32 I C 2.504 178.627 176.117 0.010 0.000 1.091 32 I CA 0.957 62.308 61.300 0.084 0.000 1.368 32 I CB -0.135 37.805 38.000 -0.100 0.000 1.058 32 I HN -0.061 nan 8.210 nan 0.000 0.410 33 K N 0.490 120.892 120.400 0.002 0.000 2.097 33 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 33 K C 2.007 178.600 176.600 -0.011 0.000 1.049 33 K CA 1.371 57.637 56.287 -0.034 0.000 0.933 33 K CB -0.325 32.161 32.500 -0.023 0.000 0.717 33 K HN 0.313 nan 8.250 nan 0.000 0.442 34 N N 0.626 119.350 118.700 0.039 0.000 2.142 34 N HA -0.118 4.621 4.740 -0.002 0.000 0.186 34 N C 1.440 176.997 175.510 0.077 0.000 1.023 34 N CA 1.484 54.565 53.050 0.051 0.000 0.852 34 N CB 0.002 38.525 38.487 0.060 0.000 0.998 34 N HN 0.053 nan 8.380 nan 0.000 0.424 35 T N 0.651 115.284 114.554 0.131 0.000 2.746 35 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 35 T C 2.019 176.798 174.700 0.131 0.000 1.039 35 T CA 1.058 63.272 62.100 0.190 0.000 1.142 35 T CB -0.155 68.917 68.868 0.340 0.000 0.866 35 T HN 0.030 nan 8.240 nan 0.000 0.444 36 V N 1.429 121.312 119.914 -0.051 0.000 2.427 36 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 36 V C 2.624 178.635 176.094 -0.139 0.000 1.051 36 V CA 1.601 63.680 62.300 -0.368 0.000 1.048 36 V CB -0.687 30.784 31.823 -0.586 0.000 0.666 36 V HN 0.421 nan 8.190 nan 0.000 0.456 37 S N 0.577 116.249 115.700 -0.047 0.000 2.419 37 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 37 S C 1.763 176.401 174.600 0.063 0.000 1.016 37 S CA 0.960 59.162 58.200 0.004 0.000 0.974 37 S CB -0.419 62.783 63.200 0.004 0.000 0.786 37 S HN 0.620 nan 8.310 nan 0.000 0.492 38 N N 1.218 119.976 118.700 0.097 0.000 2.520 38 N HA 0.076 4.815 4.740 -0.002 0.000 0.185 38 N C 0.900 176.499 175.510 0.149 0.000 1.068 38 N CA 0.867 53.986 53.050 0.114 0.000 0.911 38 N CB -0.047 38.513 38.487 0.123 0.000 0.961 38 N HN 0.499 nan 8.380 nan 0.000 0.446 39 G N -0.415 108.519 108.800 0.223 0.000 2.617 39 G HA2 0.117 4.076 3.960 -0.002 0.000 0.686 39 G HA3 0.117 4.076 3.960 -0.002 0.000 0.686 39 G C -0.697 174.384 174.900 0.302 0.000 1.214 39 G CA -0.484 44.767 45.100 0.252 0.000 0.796 39 G HN 0.334 nan 8.290 nan 0.000 0.654 40 A N 0.669 123.579 122.820 0.149 0.000 2.488 40 A HA 0.663 4.982 4.320 -0.002 0.000 0.249 40 A C 1.518 179.030 177.584 -0.120 0.000 1.083 40 A CA 1.365 53.210 52.037 -0.320 0.000 0.768 40 A CB 0.104 18.887 19.000 -0.362 0.000 1.017 40 A HN 2.286 nan 8.150 nan 0.000 0.496 41 T N -0.328 114.163 114.554 -0.105 0.000 3.040 41 T HA 0.552 4.901 4.350 -0.002 0.000 0.266 41 T C 0.614 175.385 174.700 0.119 0.000 1.005 41 T CA 0.433 62.590 62.100 0.095 0.000 0.906 41 T CB 0.009 69.031 68.868 0.258 0.000 1.082 41 T HN 1.814 nan 8.240 nan 0.000 0.531 42 G N 0.823 109.562 108.800 -0.101 0.000 2.342 42 G HA2 0.510 4.469 3.960 -0.002 0.000 0.297 42 G HA3 0.510 4.469 3.960 -0.002 0.000 0.297 42 G C -1.239 173.493 174.900 -0.280 0.000 1.313 42 G CA -0.157 44.822 45.100 -0.202 0.000 0.830 42 G HN 0.657 nan 8.290 nan 0.000 0.506 43 T N -2.771 111.605 114.554 -0.297 0.000 2.901 43 T HA 0.874 5.223 4.350 -0.002 0.000 0.293 43 T C -0.196 174.354 174.700 -0.251 0.000 1.084 43 T CA 0.095 62.057 62.100 -0.230 0.000 1.008 43 T CB 1.936 70.720 68.868 -0.140 0.000 1.170 43 T HN 1.783 nan 8.240 nan 0.000 0.509 44 S N -0.092 115.511 115.700 -0.162 0.000 2.755 44 S HA 0.783 5.252 4.470 -0.002 0.000 0.286 44 S C -2.295 172.320 174.600 0.024 0.000 1.207 44 S CA -0.792 57.347 58.200 -0.101 0.000 0.892 44 S CB 1.037 64.143 63.200 -0.157 0.000 1.240 44 S HN 0.801 nan 8.310 nan 0.000 0.525 45 F N 1.412 121.311 119.950 -0.084 0.000 2.599 45 F HA 0.613 5.140 4.527 -0.000 0.000 0.311 45 F C -1.546 174.237 175.800 -0.028 0.000 1.076 45 F CA -0.558 57.411 58.000 -0.051 0.000 0.937 45 F CB 2.022 40.994 39.000 -0.047 0.000 1.282 45 F HN 0.586 nan 8.300 nan 0.000 0.460 46 D N 3.546 123.851 120.400 -0.158 0.000 2.453 46 D HA 0.285 4.924 4.640 -0.002 0.000 0.238 46 D C -1.536 174.874 176.300 0.182 0.000 1.088 46 D CA -0.419 53.588 54.000 0.012 0.000 0.854 46 D CB 0.623 41.359 40.800 -0.107 0.000 1.076 46 D HN 0.552 nan 8.370 nan 0.000 0.533 47 K N 2.292 122.869 120.400 0.294 0.000 2.579 47 K HA 0.665 4.984 4.320 -0.002 0.000 0.250 47 K C -0.700 175.978 176.600 0.131 0.000 0.952 47 K CA -0.938 55.505 56.287 0.260 0.000 0.857 47 K CB 1.852 34.504 32.500 0.253 0.000 1.123 47 K HN 0.113 nan 8.250 nan 0.000 0.433 48 R N 1.542 122.102 120.500 0.100 0.000 2.532 48 R HA 0.210 4.549 4.340 -0.002 0.000 0.297 48 R C -0.727 175.607 176.300 0.056 0.000 0.984 48 R CA -0.836 55.306 56.100 0.070 0.000 0.884 48 R CB 2.264 32.605 30.300 0.068 0.000 1.182 48 R HN 0.942 nan 8.270 nan 0.000 0.442 49 S N 2.327 118.050 115.700 0.037 0.000 2.552 49 S HA 0.085 4.554 4.470 -0.002 0.000 0.289 49 S C -2.069 172.542 174.600 0.018 0.000 1.304 49 S CA -0.911 57.301 58.200 0.021 0.000 1.063 49 S CB 0.440 63.641 63.200 0.002 0.000 0.848 49 S HN 0.366 nan 8.310 nan 0.000 0.499 50 P HA 0.057 nan 4.420 nan 0.000 0.219 50 P C 0.196 177.473 177.300 -0.038 0.000 1.501 50 P CA 0.385 63.499 63.100 0.024 0.000 1.124 50 P CB -0.795 30.920 31.700 0.025 0.000 1.848 51 K N -1.136 119.223 120.400 -0.069 0.000 2.200 51 K HA 0.100 4.419 4.320 -0.002 0.000 0.138 51 K C 0.208 176.709 176.600 -0.164 0.000 1.827 51 K CA -0.405 55.705 56.287 -0.294 0.000 1.007 51 K CB -0.201 32.139 32.500 -0.265 0.000 1.824 51 K HN -0.063 nan 8.250 nan 0.000 0.423 52 K N 1.765 122.176 120.400 0.017 0.000 2.592 52 K HA 0.119 4.438 4.320 -0.002 0.000 0.203 52 K C -0.528 176.153 176.600 0.134 0.000 1.070 52 K CA 0.212 56.541 56.287 0.070 0.000 1.062 52 K CB 1.738 34.263 32.500 0.042 0.000 0.814 52 K HN 0.320 nan 8.250 nan 0.000 0.502 53 T N -0.348 114.344 114.554 0.230 0.000 3.410 53 T HA 0.280 4.629 4.350 -0.002 0.000 0.328 53 T C -2.762 172.034 174.700 0.160 0.000 1.567 53 T CA -1.815 60.390 62.100 0.174 0.000 1.626 53 T CB 0.842 69.783 68.868 0.123 0.000 0.939 53 T HN -0.130 nan 8.240 nan 0.000 0.656 54 P HA 0.509 nan 4.420 nan 0.000 0.284 54 P C -2.239 175.006 177.300 -0.092 0.000 1.258 54 P CA -1.251 61.779 63.100 -0.116 0.000 0.824 54 P CB 1.012 32.708 31.700 -0.006 0.000 1.038 55 P HA 0.187 nan 4.420 nan 0.000 0.282 55 P C -0.655 176.461 177.300 -0.306 0.000 1.287 55 P CA -0.127 62.808 63.100 -0.276 0.000 0.792 55 P CB 0.033 31.630 31.700 -0.172 0.000 1.163 56 D N -1.199 118.973 120.400 -0.381 0.000 3.278 56 D HA -0.199 4.440 4.640 -0.002 0.000 0.233 56 D C -1.120 175.074 176.300 -0.178 0.000 1.149 56 D CA 0.398 54.254 54.000 -0.241 0.000 0.957 56 D CB -1.779 38.951 40.800 -0.116 0.000 0.913 56 D HN 0.181 nan 8.370 nan 0.000 0.409 57 Y N 2.136 122.438 120.300 0.004 0.000 2.804 57 Y HA 0.139 4.689 4.550 -0.000 0.000 0.338 57 Y C 1.523 177.426 175.900 0.005 0.000 1.252 57 Y CA 0.194 58.297 58.100 0.006 0.000 1.576 57 Y CB 0.198 38.662 38.460 0.007 0.000 1.223 57 Y HN 0.401 nan 8.280 nan 0.000 0.536 58 L N 1.760 123.071 121.223 0.146 0.000 2.713 58 L HA 0.470 4.809 4.340 -0.002 0.000 0.223 58 L C 1.009 177.926 176.870 0.078 0.000 1.040 58 L CA 0.353 55.245 54.840 0.085 0.000 0.894 58 L CB 0.261 42.348 42.059 0.046 0.000 1.361 58 L HN 0.848 nan 8.230 nan 0.000 0.490 59 G N 1.227 110.078 108.800 0.084 0.000 2.619 59 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.686 59 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.686 59 G C -1.370 173.563 174.900 0.055 0.000 1.256 59 G CA -0.954 44.187 45.100 0.069 0.000 0.826 59 G HN 0.023 nan 8.290 nan 0.000 0.619 60 R N 0.238 120.774 120.500 0.059 0.000 2.673 60 R HA 0.720 5.059 4.340 -0.002 0.000 0.281 60 R C -0.613 175.744 176.300 0.094 0.000 0.991 60 R CA -1.078 55.053 56.100 0.051 0.000 0.896 60 R CB 1.796 32.118 30.300 0.036 0.000 1.201 60 R HN 0.953 nan 8.270 nan 0.000 0.457 61 N N 1.318 120.073 118.700 0.092 0.000 3.111 61 N HA 0.138 4.877 4.740 -0.002 0.000 0.200 61 N C -1.948 173.618 175.510 0.093 0.000 1.464 61 N CA -0.090 53.115 53.050 0.258 0.000 0.758 61 N CB 0.601 39.227 38.487 0.231 0.000 1.548 61 N HN 0.466 nan 8.380 nan 0.000 0.595 62 D N 1.045 121.178 120.400 -0.444 0.000 2.596 62 D HA 0.438 5.077 4.640 -0.002 0.000 0.234 62 D C -2.900 172.530 176.300 -1.450 0.000 1.181 62 D CA -1.121 52.470 54.000 -0.682 0.000 0.856 62 D CB 2.572 43.183 40.800 -0.316 0.000 1.498 62 D HN 0.183 nan 8.370 nan 0.000 0.446 63 P HA 0.327 nan 4.420 nan 0.000 0.272 63 P C -1.201 175.857 177.300 -0.403 0.000 1.223 63 P CA -0.177 62.578 63.100 -0.575 0.000 0.784 63 P CB 1.051 32.652 31.700 -0.165 0.000 0.923 64 A N 1.867 124.524 122.820 -0.272 0.000 2.485 64 A HA 0.784 5.103 4.320 -0.002 0.000 0.292 64 A C -0.689 176.814 177.584 -0.135 0.000 1.147 64 A CA -0.468 51.463 52.037 -0.176 0.000 0.750 64 A CB 1.183 20.089 19.000 -0.156 0.000 1.331 64 A HN 0.440 nan 8.150 nan 0.000 0.419 65 T N 0.483 114.971 114.554 -0.111 0.000 2.841 65 T HA 0.577 4.926 4.350 -0.002 0.000 0.283 65 T C -0.700 173.860 174.700 -0.233 0.000 1.000 65 T CA -0.325 61.662 62.100 -0.189 0.000 0.977 65 T CB 1.430 70.192 68.868 -0.176 0.000 0.979 65 T HN 0.562 nan 8.240 nan 0.000 0.446 66 V N 3.120 122.816 119.914 -0.363 0.000 2.547 66 V HA 0.573 4.692 4.120 -0.002 0.000 0.299 66 V C -1.218 174.635 176.094 -0.401 0.000 1.040 66 V CA -0.795 61.341 62.300 -0.274 0.000 0.913 66 V CB 1.032 32.633 31.823 -0.369 0.000 0.992 66 V HN 0.813 nan 8.190 nan 0.000 0.449 67 Y N 1.450 121.837 120.300 0.145 0.000 2.462 67 Y HA 0.796 5.348 4.550 0.003 0.000 0.346 67 Y C 0.727 176.817 175.900 0.317 0.000 0.976 67 Y CA 0.490 58.703 58.100 0.189 0.000 1.044 67 Y CB 2.225 40.753 38.460 0.113 0.000 1.230 67 Y HN 1.030 nan 8.280 nan 0.000 0.455 68 G N 1.210 110.277 108.800 0.445 0.000 2.445 68 G HA2 0.195 4.154 3.960 -0.002 0.000 0.212 68 G HA3 0.195 4.154 3.960 -0.002 0.000 0.212 68 G C -0.700 174.400 174.900 0.334 0.000 1.217 68 G CA -0.414 44.931 45.100 0.408 0.000 1.002 68 G HN 1.310 nan 8.290 nan 0.000 0.574 69 S N -0.956 114.894 115.700 0.250 0.000 2.671 69 S HA 0.818 5.287 4.470 -0.002 0.000 0.277 69 S C -3.433 171.137 174.600 -0.050 0.000 1.165 69 S CA -0.908 57.180 58.200 -0.186 0.000 0.822 69 S CB 2.039 65.132 63.200 -0.178 0.000 1.150 69 S HN 0.655 nan 8.310 nan 0.000 0.479 70 P HA 0.223 nan 4.420 nan 0.000 0.260 70 P C 1.103 178.571 177.300 0.279 0.000 1.172 70 P CA 2.138 65.299 63.100 0.103 0.000 0.760 70 P CB -0.102 31.531 31.700 -0.112 0.000 0.773 71 G N 3.107 112.223 108.800 0.526 0.000 2.245 71 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.264 71 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.264 71 G C 0.132 175.045 174.900 0.021 0.000 0.985 71 G CA 0.177 45.450 45.100 0.288 0.000 0.625 71 G HN 0.579 nan 8.290 nan 0.000 0.536 72 K N 0.014 120.505 120.400 0.152 0.000 3.029 72 K HA 0.498 4.817 4.320 -0.002 0.000 0.169 72 K C -0.670 176.203 176.600 0.454 0.000 1.090 72 K CA -0.572 55.792 56.287 0.127 0.000 0.883 72 K CB 0.706 33.205 32.500 -0.001 0.000 1.080 72 K HN 0.572 nan 8.250 nan 0.000 0.613 73 Y N -2.719 117.884 120.300 0.505 0.000 2.634 73 Y HA 0.767 5.317 4.550 -0.000 0.000 0.340 73 Y C -0.833 175.152 175.900 0.140 0.000 1.058 73 Y CA -1.580 56.770 58.100 0.417 0.000 1.081 73 Y CB 1.129 39.868 38.460 0.466 0.000 1.295 73 Y HN -0.169 nan 8.280 nan 0.000 0.487 74 V N 2.290 122.394 119.914 0.316 0.000 2.638 74 V HA 0.568 4.687 4.120 -0.002 0.000 0.306 74 V C -0.877 175.360 176.094 0.238 0.000 1.052 74 V CA -0.874 61.450 62.300 0.040 0.000 0.885 74 V CB 1.657 33.380 31.823 -0.168 0.000 0.999 74 V HN 0.745 nan 8.190 nan 0.000 0.424 75 V N 5.201 125.214 119.914 0.164 0.000 2.435 75 V HA 0.612 4.732 4.120 -0.002 0.000 0.290 75 V C -0.315 175.827 176.094 0.080 0.000 1.030 75 V CA -0.570 61.804 62.300 0.123 0.000 0.881 75 V CB 1.914 33.798 31.823 0.101 0.000 0.983 75 V HN 0.606 nan 8.190 nan 0.000 0.445 76 V N 3.748 123.719 119.914 0.096 0.000 2.540 76 V HA 0.406 4.525 4.120 -0.002 0.000 0.302 76 V C 0.087 176.184 176.094 0.004 0.000 1.035 76 V CA -0.899 61.440 62.300 0.065 0.000 0.873 76 V CB 1.985 33.898 31.823 0.149 0.000 0.992 76 V HN 0.894 nan 8.190 nan 0.000 0.428 77 N N 3.094 121.774 118.700 -0.033 0.000 2.452 77 N HA 0.014 4.753 4.740 -0.002 0.000 0.266 77 N C 0.589 176.060 175.510 -0.066 0.000 1.209 77 N CA 0.077 53.079 53.050 -0.081 0.000 0.929 77 N CB 1.433 39.873 38.487 -0.078 0.000 1.063 77 N HN 0.626 nan 8.380 nan 0.000 0.472 78 D N 3.012 123.356 120.400 -0.094 0.000 2.144 78 D HA -0.146 4.493 4.640 -0.002 0.000 0.199 78 D C 1.643 177.911 176.300 -0.054 0.000 0.984 78 D CA 1.118 55.079 54.000 -0.065 0.000 0.834 78 D CB 0.185 40.935 40.800 -0.083 0.000 0.955 78 D HN 0.632 nan 8.370 nan 0.000 0.465 79 R N 0.023 120.481 120.500 -0.071 0.000 2.062 79 R HA -0.064 4.275 4.340 -0.002 0.000 0.226 79 R C 2.045 178.322 176.300 -0.038 0.000 1.125 79 R CA 1.732 57.802 56.100 -0.051 0.000 0.966 79 R CB -0.064 30.202 30.300 -0.057 0.000 0.861 79 R HN 0.268 nan 8.270 nan 0.000 0.433 80 T N -3.855 110.673 114.554 -0.042 0.000 3.051 80 T HA 0.189 4.538 4.350 -0.002 0.000 0.255 80 T C 1.383 176.066 174.700 -0.029 0.000 1.085 80 T CA 0.613 62.694 62.100 -0.032 0.000 1.109 80 T CB 0.491 69.339 68.868 -0.032 0.000 0.921 80 T HN 0.430 nan 8.240 nan 0.000 0.488 81 G N 2.257 111.040 108.800 -0.029 0.000 2.162 81 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 81 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 81 G C -0.164 174.718 174.900 -0.030 0.000 0.976 81 G CA 0.329 45.415 45.100 -0.023 0.000 0.655 81 G HN 1.035 nan 8.290 nan 0.000 0.533 82 E N 0.170 120.351 120.200 -0.032 0.000 2.277 82 E HA 0.585 4.934 4.350 -0.002 0.000 0.274 82 E C 0.052 176.631 176.600 -0.036 0.000 1.022 82 E CA -1.006 55.372 56.400 -0.036 0.000 0.853 82 E CB 2.126 31.807 29.700 -0.032 0.000 1.086 82 E HN 0.135 nan 8.360 nan 0.000 0.397 83 V N 3.338 123.221 119.914 -0.050 0.000 2.479 83 V HA -0.035 4.084 4.120 -0.002 0.000 0.281 83 V C 1.408 177.478 176.094 -0.040 0.000 1.031 83 V CA 0.820 63.086 62.300 -0.057 0.000 1.038 83 V CB 0.655 32.414 31.823 -0.106 0.000 0.981 83 V HN 0.998 nan 8.190 nan 0.000 0.478 84 T N 1.532 116.075 114.554 -0.017 0.000 3.040 84 T HA 0.233 4.582 4.350 -0.002 0.000 0.252 84 T C 0.486 175.201 174.700 0.025 0.000 1.064 84 T CA 0.141 62.243 62.100 0.004 0.000 1.110 84 T CB 0.320 69.194 68.868 0.009 0.000 0.921 84 T HN 0.621 nan 8.240 nan 0.000 0.480 85 Q N 0.485 120.300 119.800 0.025 0.000 2.391 85 Q HA 0.622 4.961 4.340 -0.002 0.000 0.279 85 Q C -1.670 174.297 176.000 -0.055 0.000 1.028 85 Q CA -0.930 54.902 55.803 0.049 0.000 0.836 85 Q CB 3.073 31.925 28.738 0.191 0.000 1.414 85 Q HN 0.591 nan 8.270 nan 0.000 0.397 86 I N -1.437 119.032 120.570 -0.169 0.000 2.569 86 I HA 0.579 4.748 4.170 -0.002 0.000 0.290 86 I C 0.006 175.865 176.117 -0.430 0.000 1.088 86 I CA -0.788 60.243 61.300 -0.449 0.000 1.047 86 I CB 2.062 39.601 38.000 -0.769 0.000 1.237 86 I HN 0.606 nan 8.210 nan 0.000 0.421 87 S N 2.741 118.061 115.700 -0.633 0.000 2.584 87 S HA 0.130 4.599 4.470 -0.002 0.000 0.270 87 S C -0.059 174.003 174.600 -0.897 0.000 1.346 87 S CA -0.406 57.074 58.200 -1.200 0.000 1.018 87 S CB 1.100 63.428 63.200 -1.454 0.000 0.899 87 S HN 0.768 nan 8.310 nan 0.000 0.542 88 D N 0.486 119.939 120.400 -1.578 0.000 2.441 88 D HA 0.217 4.856 4.640 -0.002 0.000 0.221 88 D C 0.580 176.625 176.300 -0.425 0.000 1.156 88 D CA -0.306 53.301 54.000 -0.656 0.000 0.896 88 D CB 0.413 40.992 40.800 -0.369 0.000 1.028 88 D HN 0.578 nan 8.370 nan 0.000 0.509 89 K N 0.962 121.160 120.400 -0.337 0.000 2.442 89 K HA -0.059 4.260 4.320 -0.002 0.000 0.198 89 K C 1.472 177.956 176.600 -0.194 0.000 1.042 89 K CA 0.924 57.024 56.287 -0.312 0.000 0.958 89 K CB 0.180 32.373 32.500 -0.513 0.000 0.766 89 K HN 0.413 nan 8.250 nan 0.000 0.474 90 T N -1.872 112.597 114.554 -0.142 0.000 3.122 90 T HA 0.005 4.354 4.350 -0.002 0.000 0.250 90 T C 0.054 174.747 174.700 -0.011 0.000 1.067 90 T CA -0.298 61.758 62.100 -0.074 0.000 0.966 90 T CB 0.067 68.899 68.868 -0.060 0.000 1.002 90 T HN -0.123 nan 8.240 nan 0.000 0.542 91 D N 2.566 122.980 120.400 0.023 0.000 2.460 91 D HA 0.307 4.946 4.640 -0.002 0.000 0.232 91 D C -1.374 175.009 176.300 0.138 0.000 1.079 91 D CA -2.613 51.457 54.000 0.116 0.000 0.864 91 D CB 1.967 42.914 40.800 0.244 0.000 1.048 91 D HN 0.006 nan 8.370 nan 0.000 0.523 92 P HA 0.024 nan 4.420 nan 0.000 0.228 92 P C 0.876 178.246 177.300 0.116 0.000 1.151 92 P CA 0.410 63.561 63.100 0.086 0.000 0.770 92 P CB 0.381 32.111 31.700 0.051 0.000 0.786 93 G N -1.395 107.488 108.800 0.138 0.000 3.605 93 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.277 93 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.277 93 G C -0.120 174.875 174.900 0.159 0.000 1.093 93 G CA -0.455 44.717 45.100 0.120 0.000 0.821 93 G HN 0.219 nan 8.290 nan 0.000 0.532 94 W N 1.608 122.939 121.300 0.051 0.000 2.295 94 W HA 0.279 4.942 4.660 0.004 0.000 0.335 94 W C -1.128 175.452 176.519 0.101 0.000 1.351 94 W CA 0.096 57.484 57.345 0.072 0.000 1.273 94 W CB 0.978 30.479 29.460 0.069 0.000 1.214 94 W HN -0.204 nan 8.180 nan 0.000 0.563 95 V N 7.473 126.991 119.914 -0.661 0.000 2.333 95 V HA -0.004 4.115 4.120 -0.002 0.000 0.274 95 V C 0.095 175.933 176.094 -0.427 0.000 1.028 95 V CA -0.540 61.525 62.300 -0.393 0.000 0.851 95 V CB 0.908 32.536 31.823 -0.325 0.000 1.000 95 V HN 0.375 nan 8.190 nan 0.000 0.456 96 D N 3.060 123.512 120.400 0.087 0.000 2.443 96 D HA 0.015 4.654 4.640 -0.002 0.000 0.239 96 D C 0.287 176.686 176.300 0.165 0.000 1.136 96 D CA 0.092 54.328 54.000 0.393 0.000 0.879 96 D CB 0.544 41.628 40.800 0.473 0.000 1.195 96 D HN 0.530 nan 8.370 nan 0.000 0.443 97 D N 0.468 120.995 120.400 0.213 0.000 2.520 97 D HA -0.101 4.538 4.640 -0.002 0.000 0.243 97 D C 1.045 177.336 176.300 -0.014 0.000 1.160 97 D CA 0.176 54.217 54.000 0.068 0.000 0.877 97 D CB 0.613 41.453 40.800 0.067 0.000 1.150 97 D HN 0.279 nan 8.370 nan 0.000 0.494 98 S N 4.056 119.746 115.700 -0.017 0.000 2.469 98 S HA -0.142 4.327 4.470 -0.002 0.000 0.238 98 S C 1.545 176.110 174.600 -0.058 0.000 0.998 98 S CA 0.551 58.734 58.200 -0.027 0.000 0.957 98 S CB 0.004 63.191 63.200 -0.023 0.000 0.764 98 S HN 0.542 nan 8.310 nan 0.000 0.514 99 R N 0.250 120.709 120.500 -0.068 0.000 2.299 99 R HA 0.346 4.685 4.340 -0.002 0.000 0.197 99 R C 0.126 176.333 176.300 -0.154 0.000 0.971 99 R CA 0.123 56.175 56.100 -0.080 0.000 1.030 99 R CB -0.263 30.018 30.300 -0.031 0.000 0.932 99 R HN 0.457 nan 8.270 nan 0.000 0.477 100 I N 1.793 122.211 120.570 -0.253 0.000 2.556 100 I HA -0.053 4.116 4.170 -0.002 0.000 0.284 100 I C 0.234 176.054 176.117 -0.496 0.000 1.114 100 I CA 0.596 61.603 61.300 -0.488 0.000 1.418 100 I CB 0.711 38.228 38.000 -0.805 0.000 1.394 100 I HN 0.031 nan 8.210 nan 0.000 0.552 101 Q N 5.408 124.906 119.800 -0.503 0.000 2.325 101 Q HA 0.313 4.652 4.340 -0.002 0.000 0.270 101 Q C -1.598 174.161 176.000 -0.401 0.000 1.020 101 Q CA -0.652 54.953 55.803 -0.330 0.000 0.785 101 Q CB 1.908 30.546 28.738 -0.166 0.000 1.259 101 Q HN 0.473 nan 8.270 nan 0.000 0.452 102 W N 1.109 122.384 121.300 -0.041 0.000 2.376 102 W HA 0.512 5.170 4.660 -0.004 0.000 0.322 102 W C 0.936 177.438 176.519 -0.029 0.000 1.160 102 W CA -0.559 56.763 57.345 -0.037 0.000 1.218 102 W CB 0.903 30.351 29.460 -0.020 0.000 1.205 102 W HN 0.695 nan 8.180 nan 0.000 0.559 103 G N 1.639 110.577 108.800 0.229 0.000 2.588 103 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.278 103 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.278 103 G C -0.219 174.752 174.900 0.118 0.000 1.307 103 G CA -0.790 44.383 45.100 0.121 0.000 1.016 103 G HN 0.541 nan 8.290 nan 0.000 0.503 104 N N 0.166 118.909 118.700 0.072 0.000 2.454 104 N HA 0.000 4.739 4.740 -0.002 0.000 0.260 104 N C 0.459 175.998 175.510 0.048 0.000 1.218 104 N CA 0.363 53.445 53.050 0.054 0.000 0.904 104 N CB 0.475 38.984 38.487 0.037 0.000 1.065 104 N HN 0.347 nan 8.380 nan 0.000 0.462 105 K N 0.000 120.420 120.400 0.034 0.000 2.780 105 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 105 K CA 0.000 56.297 56.287 0.016 0.000 0.838 105 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543