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 2vxs_1_A DATA FIRST_RESID 35 DATA SEQUENCE TNPKRSSDYY NRSTSPWNLH RNEDPERYPS VIWEAKcRHL GcINADGNVD DATA SEQUENCE YHMNSVPIQQ EILVLXXXXX XXXXSFRLEK ILVSVGcTcV TPIVH 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 35 T HA 0.000 nan 4.350 nan 0.000 0.228 35 T C 0.000 174.690 174.700 -0.017 0.000 1.109 35 T CA 0.000 62.155 62.100 0.091 0.000 1.349 35 T CB 0.000 68.880 68.868 0.020 0.000 0.612 36 N N 2.432 120.993 118.700 -0.231 0.000 2.315 36 N HA 0.085 4.825 4.740 0.000 0.000 0.270 36 N C -1.219 173.912 175.510 -0.631 0.000 1.329 36 N CA -1.088 51.355 53.050 -1.012 0.000 0.860 36 N CB 1.075 38.943 38.487 -1.032 0.000 1.095 36 N HN 0.431 nan 8.380 nan 0.000 0.487 37 P HA -0.115 nan 4.420 nan 0.000 0.234 37 P C 0.216 177.366 177.300 -0.249 0.000 1.167 37 P CA 0.961 63.896 63.100 -0.274 0.000 0.763 37 P CB -0.060 31.557 31.700 -0.139 0.000 0.835 38 K N 1.065 121.220 120.400 -0.409 0.000 2.627 38 K HA 0.108 4.428 4.320 0.000 0.000 0.212 38 K C 0.902 177.377 176.600 -0.208 0.000 1.041 38 K CA -0.244 55.823 56.287 -0.368 0.000 1.205 38 K CB -0.199 31.805 32.500 -0.826 0.000 0.936 38 K HN 0.108 nan 8.250 nan 0.000 0.489 39 R N -1.267 119.125 120.500 -0.180 0.000 2.538 39 R HA 0.257 4.597 4.340 0.000 0.000 0.372 39 R C 0.486 176.729 176.300 -0.095 0.000 0.950 39 R CA -0.290 55.739 56.100 -0.118 0.000 1.168 39 R CB 0.516 30.741 30.300 -0.125 0.000 1.542 39 R HN 0.006 nan 8.270 nan 0.000 0.536 40 S N -0.256 115.384 115.700 -0.100 0.000 2.564 40 S HA 0.172 4.642 4.470 0.000 0.000 0.231 40 S C 0.433 174.973 174.600 -0.100 0.000 1.067 40 S CA -0.050 58.101 58.200 -0.081 0.000 0.908 40 S CB 0.960 64.121 63.200 -0.065 0.000 0.809 40 S HN 0.202 nan 8.310 nan 0.000 0.491 41 S N 0.167 115.809 115.700 -0.098 0.000 2.549 41 S HA 0.478 4.948 4.470 0.000 0.000 0.280 41 S C -0.867 173.685 174.600 -0.080 0.000 1.109 41 S CA -0.518 57.584 58.200 -0.163 0.000 0.905 41 S CB 1.890 65.002 63.200 -0.146 0.000 1.081 41 S HN 0.059 nan 8.310 nan 0.000 0.477 42 D N 1.243 121.498 120.400 -0.241 0.000 2.423 42 D HA 0.203 4.843 4.640 0.000 0.000 0.208 42 D C 1.117 177.278 176.300 -0.231 0.000 1.068 42 D CA 0.334 54.217 54.000 -0.195 0.000 0.860 42 D CB 0.020 40.681 40.800 -0.232 0.000 0.992 42 D HN 0.709 nan 8.370 nan 0.000 0.504 43 Y N 0.201 120.454 120.300 -0.079 0.000 2.228 43 Y HA -0.366 4.184 4.550 0.000 0.000 0.285 43 Y C 2.302 177.881 175.900 -0.535 0.000 1.178 43 Y CA 1.315 59.341 58.100 -0.124 0.000 1.202 43 Y CB -0.562 37.990 38.460 0.154 0.000 0.974 43 Y HN 0.160 nan 8.280 nan 0.000 0.527 44 Y N 0.192 120.045 120.300 -0.745 0.000 2.181 44 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 44 Y C 1.758 177.125 175.900 -0.888 0.000 1.179 44 Y CA 1.618 58.717 58.100 -1.669 0.000 1.179 44 Y CB -0.963 36.720 38.460 -1.295 0.000 0.973 44 Y HN -0.001 nan 8.280 nan 0.000 0.519 45 N N 0.122 118.045 118.700 -1.296 0.000 2.405 45 N HA 0.052 4.792 4.740 0.000 0.000 0.175 45 N C 1.400 176.660 175.510 -0.417 0.000 1.051 45 N CA 0.681 53.240 53.050 -0.819 0.000 0.899 45 N CB -0.061 37.902 38.487 -0.874 0.000 1.000 45 N HN 0.484 nan 8.380 nan 0.000 0.451 46 R N -0.199 120.104 120.500 -0.327 0.000 2.300 46 R HA 0.208 4.548 4.340 0.000 0.000 0.199 46 R C 0.565 176.815 176.300 -0.083 0.000 0.920 46 R CA -0.065 55.947 56.100 -0.146 0.000 1.046 46 R CB 0.330 30.594 30.300 -0.060 0.000 0.984 46 R HN -0.085 nan 8.270 nan 0.000 0.493 47 S N 0.271 115.912 115.700 -0.099 0.000 2.576 47 S HA 0.002 4.473 4.470 0.000 0.000 0.276 47 S C 1.455 176.061 174.600 0.009 0.000 1.339 47 S CA -0.363 57.835 58.200 -0.003 0.000 1.039 47 S CB 1.178 64.447 63.200 0.116 0.000 0.902 47 S HN 0.386 nan 8.310 nan 0.000 0.516 48 T N 0.439 115.008 114.554 0.025 0.000 3.072 48 T HA 0.003 4.353 4.350 0.000 0.000 0.266 48 T C 0.675 175.413 174.700 0.063 0.000 1.127 48 T CA 0.687 62.799 62.100 0.020 0.000 1.107 48 T CB -0.429 68.440 68.868 0.002 0.000 0.910 48 T HN 0.567 nan 8.240 nan 0.000 0.513 49 S N 1.600 117.378 115.700 0.130 0.000 2.060 49 S HA 0.457 4.927 4.470 0.000 0.000 0.156 49 S C -2.935 171.856 174.600 0.317 0.000 1.690 49 S CA -1.519 56.801 58.200 0.200 0.000 1.238 49 S CB 0.954 64.264 63.200 0.183 0.000 1.150 49 S HN 0.235 nan 8.310 nan 0.000 0.437 50 P HA 0.389 nan 4.420 nan 0.000 0.274 50 P C -0.702 176.746 177.300 0.245 0.000 1.231 50 P CA -0.262 62.893 63.100 0.091 0.000 0.790 50 P CB 0.398 32.086 31.700 -0.020 0.000 0.951 51 W N 0.940 122.312 121.300 0.121 0.000 3.031 51 W HA 0.549 5.209 4.660 0.000 0.000 0.337 51 W C -0.872 175.723 176.519 0.127 0.000 1.187 51 W CA -0.792 56.616 57.345 0.104 0.000 1.166 51 W CB 0.407 29.928 29.460 0.101 0.000 1.437 51 W HN 0.080 nan 8.180 nan 0.000 0.551 52 N N 1.118 119.975 118.700 0.262 0.000 2.476 52 N HA 0.610 5.350 4.740 0.000 0.000 0.276 52 N C -1.263 174.295 175.510 0.080 0.000 1.204 52 N CA -0.600 52.488 53.050 0.062 0.000 0.974 52 N CB 1.401 39.866 38.487 -0.037 0.000 1.204 52 N HN 0.478 nan 8.380 nan 0.000 0.543 53 L N 0.999 122.128 121.223 -0.157 0.000 2.341 53 L HA 0.382 4.722 4.340 0.000 0.000 0.278 53 L C -0.713 176.055 176.870 -0.170 0.000 1.005 53 L CA -0.584 54.239 54.840 -0.029 0.000 0.818 53 L CB 1.268 43.310 42.059 -0.028 0.000 1.259 53 L HN 0.435 nan 8.230 nan 0.000 0.418 54 H N 1.730 120.953 119.070 0.255 0.000 2.505 54 H HA 0.353 4.909 4.556 0.000 0.000 0.338 54 H C -0.559 174.810 175.328 0.068 0.000 1.057 54 H CA -0.702 55.442 56.048 0.161 0.000 1.202 54 H CB 1.692 31.501 29.762 0.079 0.000 1.466 54 H HN 0.357 nan 8.280 nan 0.000 0.499 55 R N 3.274 123.782 120.500 0.014 0.000 2.309 55 R HA 0.016 4.356 4.340 0.000 0.000 0.331 55 R C -0.592 175.515 176.300 -0.323 0.000 1.116 55 R CA -0.064 55.743 56.100 -0.488 0.000 0.970 55 R CB -0.146 29.821 30.300 -0.554 0.000 1.024 55 R HN 0.711 nan 8.270 nan 0.000 0.472 56 N N 3.634 122.134 118.700 -0.334 0.000 2.521 56 N HA -0.002 4.738 4.740 0.000 0.000 0.236 56 N C -1.010 174.349 175.510 -0.252 0.000 1.067 56 N CA -0.138 52.784 53.050 -0.214 0.000 0.939 56 N CB 0.736 39.143 38.487 -0.134 0.000 1.201 56 N HN 0.567 nan 8.380 nan 0.000 0.511 57 E N 2.050 122.124 120.200 -0.209 0.000 2.231 57 E HA 0.152 4.502 4.350 0.000 0.000 0.277 57 E C -1.454 175.074 176.600 -0.118 0.000 0.999 57 E CA -0.598 55.694 56.400 -0.180 0.000 0.827 57 E CB 1.112 30.713 29.700 -0.165 0.000 1.101 57 E HN 0.419 nan 8.360 nan 0.000 0.393 58 D N 4.957 125.296 120.400 -0.102 0.000 2.575 58 D HA 0.169 4.809 4.640 0.000 0.000 0.250 58 D C -1.904 174.365 176.300 -0.052 0.000 1.279 58 D CA -1.954 52.005 54.000 -0.068 0.000 0.925 58 D CB 1.767 42.531 40.800 -0.061 0.000 1.261 58 D HN 0.249 nan 8.370 nan 0.000 0.567 59 P HA -0.203 nan 4.420 nan 0.000 0.211 59 P C 0.179 177.470 177.300 -0.014 0.000 0.948 59 P CA 1.637 64.722 63.100 -0.026 0.000 1.010 59 P CB -0.010 31.679 31.700 -0.019 0.000 0.737 60 E N 1.349 121.546 120.200 -0.005 0.000 2.055 60 E HA 0.522 4.872 4.350 0.000 0.000 0.274 60 E C 0.150 176.760 176.600 0.017 0.000 0.949 60 E CA -0.644 55.763 56.400 0.012 0.000 0.775 60 E CB 0.410 30.118 29.700 0.014 0.000 1.097 60 E HN 0.119 nan 8.360 nan 0.000 0.404 61 R N 1.872 122.390 120.500 0.030 0.000 2.644 61 R HA 0.339 4.679 4.340 0.000 0.000 0.257 61 R C -2.116 174.229 176.300 0.074 0.000 1.082 61 R CA -0.652 55.468 56.100 0.033 0.000 0.927 61 R CB 1.512 31.802 30.300 -0.016 0.000 1.258 61 R HN 0.659 nan 8.270 nan 0.000 0.459 62 Y N 4.849 125.143 120.300 -0.010 0.000 2.326 62 Y HA 0.465 5.015 4.550 0.000 0.000 0.329 62 Y C -2.178 173.722 175.900 -0.001 0.000 0.973 62 Y CA -1.784 56.313 58.100 -0.004 0.000 1.162 62 Y CB 1.918 40.377 38.460 -0.000 0.000 1.147 62 Y HN 0.358 nan 8.280 nan 0.000 0.456 63 P HA 0.096 nan 4.420 nan 0.000 0.285 63 P C 0.278 177.382 177.300 -0.326 0.000 1.259 63 P CA -0.079 62.575 63.100 -0.744 0.000 0.794 63 P CB 1.877 33.214 31.700 -0.605 0.000 0.940 64 S N 2.130 117.663 115.700 -0.278 0.000 2.382 64 S HA -0.049 4.422 4.470 0.000 0.000 0.228 64 S C 0.823 175.316 174.600 -0.179 0.000 1.027 64 S CA 0.800 58.906 58.200 -0.157 0.000 0.991 64 S CB -0.685 62.450 63.200 -0.108 0.000 0.823 64 S HN 0.303 nan 8.310 nan 0.000 0.469 65 V N 3.581 123.365 119.914 -0.217 0.000 2.347 65 V HA 0.559 4.679 4.120 0.000 0.000 0.280 65 V C -0.133 175.795 176.094 -0.277 0.000 1.021 65 V CA -0.919 61.207 62.300 -0.291 0.000 0.847 65 V CB 0.659 32.302 31.823 -0.300 0.000 0.990 65 V HN 0.551 nan 8.190 nan 0.000 0.444 66 I N 0.607 120.998 120.570 -0.299 0.000 2.530 66 I HA 0.699 4.869 4.170 0.000 0.000 0.297 66 I C -1.286 174.680 176.117 -0.250 0.000 1.011 66 I CA -0.734 60.465 61.300 -0.169 0.000 1.107 66 I CB 1.851 39.809 38.000 -0.071 0.000 1.285 66 I HN 0.461 nan 8.210 nan 0.000 0.436 67 W N 3.636 124.926 121.300 -0.016 0.000 2.329 67 W HA 0.552 5.212 4.660 0.000 0.000 0.312 67 W C -0.160 176.366 176.519 0.012 0.000 1.054 67 W CA -0.241 57.103 57.345 -0.001 0.000 1.245 67 W CB 1.018 30.471 29.460 -0.012 0.000 1.255 67 W HN 0.464 nan 8.180 nan 0.000 0.436 68 E N 1.747 122.073 120.200 0.210 0.000 2.277 68 E HA 0.607 4.957 4.350 0.000 0.000 0.274 68 E C -0.166 176.548 176.600 0.190 0.000 1.022 68 E CA -0.601 55.888 56.400 0.149 0.000 0.853 68 E CB 1.293 31.051 29.700 0.097 0.000 1.086 68 E HN 0.488 nan 8.360 nan 0.000 0.397 69 A N 2.899 125.775 122.820 0.092 0.000 2.304 69 A HA 0.525 4.845 4.320 0.000 0.000 0.301 69 A C -0.457 177.202 177.584 0.125 0.000 1.132 69 A CA -0.382 51.696 52.037 0.068 0.000 0.819 69 A CB 0.759 19.553 19.000 -0.344 0.000 1.094 69 A HN 0.468 nan 8.150 nan 0.000 0.492 70 K N 1.552 122.103 120.400 0.252 0.000 2.652 70 K HA 0.426 4.746 4.320 0.000 0.000 0.249 70 K C -1.314 175.445 176.600 0.266 0.000 0.986 70 K CA -0.236 56.197 56.287 0.243 0.000 0.867 70 K CB 0.767 33.482 32.500 0.358 0.000 1.201 70 K HN 0.732 nan 8.250 nan 0.000 0.450 71 c N 4.469 123.185 118.600 0.193 0.000 2.611 71 c HA 0.089 4.659 4.570 0.000 0.000 0.416 71 c C 1.743 175.896 174.090 0.105 0.000 1.366 71 c CA -0.345 56.100 56.329 0.194 0.000 1.761 71 c CB -0.215 42.379 42.510 0.140 0.000 2.619 71 c HN 0.871 nan 8.230 nan 0.000 0.606 72 R N 0.999 121.512 120.500 0.021 0.000 2.115 72 R HA 0.020 4.360 4.340 0.000 0.000 0.226 72 R C 0.441 176.462 176.300 -0.465 0.000 1.100 72 R CA 0.972 56.909 56.100 -0.272 0.000 0.980 72 R CB -0.028 29.982 30.300 -0.483 0.000 0.875 72 R HN 0.771 nan 8.270 nan 0.000 0.445 73 H N -1.267 117.853 119.070 0.083 0.000 2.865 73 H HA 0.066 4.622 4.556 0.000 0.000 0.372 73 H C 0.578 175.942 175.328 0.060 0.000 1.173 73 H CA -0.753 55.328 56.048 0.056 0.000 1.147 73 H CB 1.906 31.668 29.762 0.001 0.000 1.805 73 H HN -0.117 nan 8.280 nan 0.000 0.553 74 L N 1.550 122.899 121.223 0.209 0.000 2.044 74 L HA 0.124 4.464 4.340 0.000 0.000 0.205 74 L C 1.231 178.159 176.870 0.097 0.000 1.075 74 L CA 1.795 56.736 54.840 0.170 0.000 0.747 74 L CB -0.558 41.642 42.059 0.234 0.000 0.903 74 L HN 0.721 nan 8.230 nan 0.000 0.435 75 G N -1.734 107.029 108.800 -0.062 0.000 2.553 75 G HA2 0.357 4.317 3.960 0.000 0.000 0.278 75 G HA3 0.357 4.317 3.960 0.000 0.000 0.278 75 G C -0.817 173.996 174.900 -0.146 0.000 1.349 75 G CA -0.041 44.884 45.100 -0.292 0.000 1.037 75 G HN 0.414 nan 8.290 nan 0.000 0.508 76 c N -1.130 117.370 118.600 -0.168 0.000 2.486 76 c HA 0.639 5.209 4.570 0.000 0.000 0.348 76 c C 0.281 174.272 174.090 -0.165 0.000 1.203 76 c CA -0.578 55.696 56.329 -0.092 0.000 1.911 76 c CB 0.778 43.269 42.510 -0.032 0.000 2.340 76 c HN 0.743 nan 8.230 nan 0.000 0.511 77 I N 1.558 122.053 120.570 -0.125 0.000 2.499 77 I HA 0.587 4.757 4.170 0.000 0.000 0.296 77 I C -0.125 175.942 176.117 -0.084 0.000 0.992 77 I CA 0.019 61.232 61.300 -0.144 0.000 1.297 77 I CB 0.520 38.438 38.000 -0.136 0.000 1.410 77 I HN 0.772 nan 8.210 nan 0.000 0.507 78 N N 4.388 123.042 118.700 -0.077 0.000 2.741 78 N HA 0.585 5.325 4.740 0.000 0.000 0.310 78 N C 0.946 176.434 175.510 -0.037 0.000 1.295 78 N CA -0.320 52.703 53.050 -0.044 0.000 0.893 78 N CB 0.331 38.802 38.487 -0.028 0.000 1.247 78 N HN 0.800 nan 8.380 nan 0.000 0.596 79 A N 0.053 122.858 122.820 -0.025 0.000 1.906 79 A HA -0.319 4.001 4.320 0.000 0.000 0.222 79 A C 1.529 179.098 177.584 -0.024 0.000 1.282 79 A CA 2.455 54.479 52.037 -0.022 0.000 0.675 79 A CB -1.384 17.607 19.000 -0.016 0.000 0.838 79 A HN 0.806 nan 8.150 nan 0.000 0.469 80 D N -1.630 118.757 120.400 -0.022 0.000 2.264 80 D HA 0.127 4.767 4.640 0.000 0.000 0.208 80 D C 1.422 177.704 176.300 -0.030 0.000 0.966 80 D CA 1.501 55.488 54.000 -0.022 0.000 0.864 80 D CB -0.215 40.575 40.800 -0.016 0.000 0.933 80 D HN 0.871 nan 8.370 nan 0.000 0.499 81 G N 0.943 109.718 108.800 -0.042 0.000 2.130 81 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 81 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 81 G C 0.038 174.895 174.900 -0.072 0.000 0.999 81 G CA -0.318 44.749 45.100 -0.055 0.000 0.686 81 G HN 0.163 nan 8.290 nan 0.000 0.515 82 N N -0.633 118.023 118.700 -0.074 0.000 2.472 82 N HA 0.592 5.332 4.740 0.000 0.000 0.289 82 N C 0.417 175.831 175.510 -0.161 0.000 1.156 82 N CA -0.494 52.501 53.050 -0.091 0.000 0.940 82 N CB 1.710 40.169 38.487 -0.046 0.000 1.200 82 N HN 0.084 nan 8.380 nan 0.000 0.511 83 V N 0.977 120.762 119.914 -0.216 0.000 2.555 83 V HA 0.109 4.229 4.120 0.000 0.000 0.286 83 V C 0.119 175.972 176.094 -0.402 0.000 1.044 83 V CA 0.015 62.085 62.300 -0.382 0.000 1.026 83 V CB 0.793 32.354 31.823 -0.436 0.000 0.981 83 V HN 0.548 nan 8.190 nan 0.000 0.480 84 D N 3.013 123.131 120.400 -0.470 0.000 2.549 84 D HA 0.310 4.950 4.640 0.000 0.000 0.251 84 D C -0.355 175.695 176.300 -0.416 0.000 1.153 84 D CA -0.453 53.362 54.000 -0.308 0.000 0.861 84 D CB 1.357 42.103 40.800 -0.090 0.000 1.207 84 D HN 0.489 nan 8.370 nan 0.000 0.543 85 Y N 1.556 121.770 120.300 -0.144 0.000 2.495 85 Y HA 0.134 4.684 4.550 0.000 0.000 0.293 85 Y C 1.434 177.227 175.900 -0.178 0.000 1.186 85 Y CA -0.041 57.974 58.100 -0.140 0.000 1.266 85 Y CB 0.054 38.434 38.460 -0.134 0.000 1.101 85 Y HN 0.534 nan 8.280 nan 0.000 0.517 86 H N -0.992 118.128 119.070 0.085 0.000 2.555 86 H HA 0.125 4.681 4.556 0.000 0.000 0.269 86 H C 0.003 175.350 175.328 0.032 0.000 0.988 86 H CA 0.472 56.553 56.048 0.054 0.000 1.178 86 H CB 0.090 29.870 29.762 0.031 0.000 1.373 86 H HN 0.224 nan 8.280 nan 0.000 0.588 87 M N -0.906 118.752 119.600 0.096 0.000 2.704 87 M HA 0.273 4.753 4.480 0.000 0.000 0.284 87 M C -0.984 175.337 176.300 0.035 0.000 1.275 87 M CA -0.432 54.903 55.300 0.058 0.000 0.811 87 M CB 2.167 34.790 32.600 0.038 0.000 1.741 87 M HN -0.053 nan 8.290 nan 0.000 0.458 88 N N -0.795 117.930 118.700 0.041 0.000 2.258 88 N HA 0.563 5.303 4.740 0.000 0.000 0.299 88 N C -1.526 174.013 175.510 0.048 0.000 1.047 88 N CA -0.648 52.432 53.050 0.049 0.000 0.814 88 N CB 2.035 40.558 38.487 0.060 0.000 1.413 88 N HN 0.537 nan 8.380 nan 0.000 0.478 89 S N 1.235 116.973 115.700 0.064 0.000 2.505 89 S HA 0.318 4.788 4.470 0.000 0.000 0.276 89 S C 0.037 174.677 174.600 0.066 0.000 1.274 89 S CA -0.677 57.572 58.200 0.082 0.000 1.053 89 S CB 0.454 63.729 63.200 0.125 0.000 0.919 89 S HN 0.369 nan 8.310 nan 0.000 0.490 90 V N 1.535 121.477 119.914 0.046 0.000 2.876 90 V HA 0.745 4.865 4.120 0.000 0.000 0.312 90 V C -2.857 173.231 176.094 -0.009 0.000 1.085 90 V CA -3.013 59.300 62.300 0.022 0.000 0.945 90 V CB 1.720 33.551 31.823 0.013 0.000 1.017 90 V HN 0.538 nan 8.190 nan 0.000 0.428 91 P HA 0.424 nan 4.420 nan 0.000 0.275 91 P C -0.637 176.612 177.300 -0.086 0.000 1.227 91 P CA 0.028 63.083 63.100 -0.076 0.000 0.781 91 P CB 0.896 32.565 31.700 -0.053 0.000 0.906 92 I N 2.857 123.345 120.570 -0.138 0.000 2.336 92 I HA 0.244 4.414 4.170 0.000 0.000 0.292 92 I C 0.766 176.822 176.117 -0.101 0.000 0.991 92 I CA -0.507 60.727 61.300 -0.110 0.000 1.227 92 I CB 0.869 38.794 38.000 -0.125 0.000 1.366 92 I HN 0.122 nan 8.210 nan 0.000 0.466 93 Q N 5.551 125.313 119.800 -0.063 0.000 2.307 93 Q HA 0.406 4.746 4.340 0.000 0.000 0.262 93 Q C -0.906 175.074 176.000 -0.034 0.000 0.961 93 Q CA -0.813 54.962 55.803 -0.047 0.000 0.882 93 Q CB 2.797 31.515 28.738 -0.033 0.000 1.264 93 Q HN 0.450 nan 8.270 nan 0.000 0.446 94 Q N 1.662 121.445 119.800 -0.029 0.000 2.282 94 Q HA 0.187 4.527 4.340 0.000 0.000 0.260 94 Q C -1.290 174.705 176.000 -0.008 0.000 0.964 94 Q CA -0.340 55.454 55.803 -0.015 0.000 0.880 94 Q CB 1.543 30.274 28.738 -0.011 0.000 1.286 94 Q HN 0.516 nan 8.270 nan 0.000 0.445 95 E N 3.574 123.772 120.200 -0.003 0.000 2.052 95 E HA 0.286 4.636 4.350 0.000 0.000 0.283 95 E C -0.987 175.617 176.600 0.007 0.000 1.071 95 E CA -0.314 56.087 56.400 0.001 0.000 0.851 95 E CB 0.330 30.031 29.700 0.001 0.000 1.066 95 E HN 0.616 nan 8.360 nan 0.000 0.396 96 I N 4.697 125.272 120.570 0.009 0.000 2.488 96 I HA 0.265 4.435 4.170 0.000 0.000 0.299 96 I C -1.263 174.865 176.117 0.018 0.000 0.984 96 I CA -0.890 60.420 61.300 0.016 0.000 1.250 96 I CB 0.952 38.962 38.000 0.017 0.000 1.389 96 I HN 0.454 nan 8.210 nan 0.000 0.488 97 L N 7.778 129.017 121.223 0.026 0.000 2.282 97 L HA 0.860 5.201 4.340 0.000 0.000 0.288 97 L C -0.273 176.624 176.870 0.045 0.000 1.033 97 L CA -0.408 54.450 54.840 0.030 0.000 0.807 97 L CB 0.931 43.008 42.059 0.028 0.000 1.209 97 L HN 0.479 nan 8.230 nan 0.000 0.423 98 V N 1.678 121.618 119.914 0.043 0.000 3.271 98 V HA 0.874 4.994 4.120 0.000 0.000 0.305 98 V C -0.245 175.888 176.094 0.066 0.000 1.303 98 V CA -0.482 61.855 62.300 0.062 0.000 1.038 98 V CB 1.444 33.287 31.823 0.034 0.000 1.197 98 V HN 1.064 nan 8.190 nan 0.000 0.478 110 F N 0.484 120.436 119.950 0.004 0.000 2.677 110 F HA 0.586 5.114 4.527 0.000 0.000 0.382 110 F C -0.245 175.558 175.800 0.005 0.000 0.968 110 F CA 0.406 58.409 58.000 0.005 0.000 0.992 110 F CB -1.225 37.775 39.000 -0.000 0.000 2.168 110 F HN 0.786 nan 8.300 nan 0.000 0.426 111 R N 0.484 120.988 120.500 0.008 0.000 2.602 111 R HA 0.920 5.260 4.340 0.000 0.000 0.237 111 R C -0.073 176.235 176.300 0.013 0.000 1.219 111 R CA -0.502 55.602 56.100 0.007 0.000 1.121 111 R CB 1.305 31.608 30.300 0.005 0.000 1.408 111 R HN 0.615 nan 8.270 nan 0.000 0.559 112 L N 0.127 121.358 121.223 0.012 0.000 2.399 112 L HA 0.415 4.755 4.340 0.000 0.000 0.265 112 L C -0.344 176.535 176.870 0.016 0.000 1.089 112 L CA 0.020 54.871 54.840 0.018 0.000 0.802 112 L CB 1.048 43.115 42.059 0.015 0.000 1.180 112 L HN 0.598 nan 8.230 nan 0.000 0.454 113 E N 1.794 122.006 120.200 0.019 0.000 2.446 113 E HA 0.372 4.722 4.350 0.000 0.000 0.276 113 E C -1.547 175.062 176.600 0.014 0.000 0.969 113 E CA -0.974 55.435 56.400 0.014 0.000 0.800 113 E CB 2.517 32.224 29.700 0.013 0.000 1.341 113 E HN 0.293 nan 8.360 nan 0.000 0.460 114 K N 2.375 122.781 120.400 0.009 0.000 2.604 114 K HA 0.385 4.705 4.320 0.000 0.000 0.247 114 K C -1.119 175.483 176.600 0.004 0.000 0.956 114 K CA -0.270 56.022 56.287 0.008 0.000 0.896 114 K CB 0.619 33.123 32.500 0.006 0.000 1.131 114 K HN 0.436 nan 8.250 nan 0.000 0.440 115 I N 0.627 121.199 120.570 0.003 0.000 2.846 115 I HA 0.539 4.709 4.170 0.000 0.000 0.307 115 I C -1.191 174.925 176.117 -0.002 0.000 1.053 115 I CA -1.265 60.034 61.300 -0.001 0.000 1.050 115 I CB 1.687 39.684 38.000 -0.004 0.000 1.239 115 I HN 0.284 nan 8.210 nan 0.000 0.439 116 L N 5.261 126.481 121.223 -0.005 0.000 2.280 116 L HA 0.682 5.022 4.340 0.000 0.000 0.287 116 L C -0.246 176.619 176.870 -0.008 0.000 1.023 116 L CA -0.678 54.158 54.840 -0.007 0.000 0.819 116 L CB 1.677 43.731 42.059 -0.008 0.000 1.212 116 L HN 0.640 nan 8.230 nan 0.000 0.420 117 V N -0.139 119.770 119.914 -0.009 0.000 2.864 117 V HA 0.668 4.788 4.120 0.000 0.000 0.314 117 V C -0.064 176.016 176.094 -0.023 0.000 1.073 117 V CA -0.597 61.699 62.300 -0.007 0.000 0.956 117 V CB 2.051 33.877 31.823 0.005 0.000 1.023 117 V HN 0.617 nan 8.190 nan 0.000 0.435 118 S N 2.093 117.775 115.700 -0.029 0.000 2.452 118 S HA 0.435 4.905 4.470 0.000 0.000 0.284 118 S C 0.857 175.392 174.600 -0.109 0.000 1.171 118 S CA -0.369 57.786 58.200 -0.075 0.000 1.064 118 S CB 1.322 64.477 63.200 -0.074 0.000 0.967 118 S HN 0.870 nan 8.310 nan 0.000 0.484 119 V N 1.541 121.360 119.914 -0.157 0.000 3.174 119 V HA 0.432 4.552 4.120 0.000 0.000 0.254 119 V C 1.151 177.003 176.094 -0.403 0.000 1.120 119 V CA 0.701 62.901 62.300 -0.165 0.000 1.114 119 V CB -1.152 30.611 31.823 -0.100 0.000 0.756 119 V HN 0.935 nan 8.190 nan 0.000 0.467 120 G N -1.613 106.774 108.800 -0.687 0.000 2.322 120 G HA2 0.380 4.340 3.960 0.000 0.000 0.295 120 G HA3 0.380 4.340 3.960 0.000 0.000 0.295 120 G C -1.699 172.600 174.900 -1.001 0.000 1.369 120 G CA -0.131 44.008 45.100 -1.602 0.000 0.821 120 G HN 0.073 nan 8.290 nan 0.000 0.536 121 c N -0.286 117.724 118.600 -0.983 0.000 2.435 121 c HA 0.930 5.500 4.570 0.000 0.000 0.333 121 c C 0.839 174.904 174.090 -0.041 0.000 1.202 121 c CA -0.315 55.883 56.329 -0.218 0.000 1.830 121 c CB 1.247 43.817 42.510 0.100 0.000 2.326 121 c HN 0.965 nan 8.230 nan 0.000 0.507 122 T N -0.125 114.420 114.554 -0.015 0.000 2.927 122 T HA 0.527 4.877 4.350 0.000 0.000 0.286 122 T C -0.888 173.838 174.700 0.042 0.000 1.040 122 T CA -0.353 61.761 62.100 0.023 0.000 1.010 122 T CB 1.192 70.055 68.868 -0.008 0.000 1.177 122 T HN 0.871 nan 8.240 nan 0.000 0.546 123 c N 3.983 122.605 118.600 0.037 0.000 2.281 123 c HA 0.799 5.369 4.570 0.000 0.000 0.323 123 c C -0.013 174.091 174.090 0.024 0.000 1.270 123 c CA -0.564 55.786 56.329 0.035 0.000 1.559 123 c CB -1.245 41.285 42.510 0.033 0.000 2.239 123 c HN 0.737 nan 8.230 nan 0.000 0.488 124 V N 5.011 124.941 119.914 0.026 0.000 2.617 124 V HA 0.859 4.979 4.120 0.000 0.000 0.298 124 V C -0.104 176.008 176.094 0.030 0.000 1.048 124 V CA 0.149 62.463 62.300 0.023 0.000 0.964 124 V CB 1.670 33.506 31.823 0.021 0.000 1.004 124 V HN 0.920 nan 8.190 nan 0.000 0.466 125 T N 4.309 118.878 114.554 0.027 0.000 2.893 125 T HA 0.653 5.003 4.350 0.000 0.000 0.293 125 T C -1.585 173.133 174.700 0.030 0.000 1.027 125 T CA -1.112 61.008 62.100 0.033 0.000 0.988 125 T CB 1.946 70.829 68.868 0.024 0.000 1.043 125 T HN 0.828 nan 8.240 nan 0.000 0.461 126 P HA 0.195 nan 4.420 nan 0.000 0.233 126 P C 0.191 177.504 177.300 0.021 0.000 1.167 126 P CA 0.229 63.348 63.100 0.031 0.000 0.770 126 P CB 0.093 31.818 31.700 0.042 0.000 0.837 127 I N 2.234 122.814 120.570 0.016 0.000 2.312 127 I HA 0.156 4.326 4.170 0.000 0.000 0.291 127 I C 0.399 176.519 176.117 0.004 0.000 1.031 127 I CA -0.922 60.382 61.300 0.007 0.000 1.293 127 I CB 1.222 39.221 38.000 -0.002 0.000 1.403 127 I HN -0.249 nan 8.210 nan 0.000 0.484 128 V N 2.783 122.699 119.914 0.003 0.000 2.409 128 V HA 0.653 4.773 4.120 0.000 0.000 0.290 128 V C 0.436 176.530 176.094 -0.001 0.000 1.017 128 V CA -0.449 61.852 62.300 0.001 0.000 0.841 128 V CB 0.553 32.378 31.823 0.003 0.000 1.003 128 V HN 0.915 nan 8.190 nan 0.000 0.426 129 H N 0.000 119.069 119.070 -0.002 0.000 2.539 129 H HA 0.000 4.556 4.556 0.000 0.000 0.296 129 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 129 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 129 H HN 0.000 nan 8.280 nan 0.000 0.496