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 3b48_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXKADILLV SHSKXITDGI KEXIEQXNXX EEITIHSLGG TSDGSLGSDP DATA SEQUENCE XKIIDTINEA DXDREFLIFA DLGSAVLSSE LAFDXLEEDQ QKHYHLVDAP DATA SEQUENCE LVEGAFASAI TAGVSDDLTQ ILAEAQNAGK KGW 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.497 175.510 -0.021 0.000 1.280 -1 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 3 A N 1.147 123.923 122.820 -0.073 0.000 2.355 3 A HA 0.830 5.149 4.320 -0.001 0.000 0.317 3 A C -1.273 176.289 177.584 -0.036 0.000 1.094 3 A CA -0.498 51.496 52.037 -0.071 0.000 0.764 3 A CB 1.051 20.038 19.000 -0.021 0.000 1.230 3 A HN 0.476 nan 8.150 nan 0.000 0.448 4 D N 1.425 121.810 120.400 -0.025 0.000 2.256 4 D HA 0.518 5.158 4.640 -0.001 0.000 0.240 4 D C -0.604 175.839 176.300 0.237 0.000 1.062 4 D CA 0.292 54.382 54.000 0.149 0.000 0.832 4 D CB 1.312 42.311 40.800 0.333 0.000 1.135 4 D HN 0.406 nan 8.370 nan 0.000 0.484 5 I N 2.860 123.563 120.570 0.221 0.000 2.315 5 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 5 I C -0.688 175.621 176.117 0.320 0.000 1.006 5 I CA -0.677 60.793 61.300 0.284 0.000 1.265 5 I CB 0.800 38.919 38.000 0.198 0.000 1.387 5 I HN 0.054 nan 8.210 nan 0.000 0.475 6 L N 7.913 129.347 121.223 0.351 0.000 2.280 6 L HA 0.444 4.784 4.340 -0.001 0.000 0.287 6 L C -0.430 176.611 176.870 0.285 0.000 1.023 6 L CA -0.124 54.893 54.840 0.295 0.000 0.819 6 L CB 1.105 43.289 42.059 0.208 0.000 1.212 6 L HN 0.398 nan 8.230 nan 0.000 0.420 7 L N 4.692 126.049 121.223 0.223 0.000 2.265 7 L HA 0.582 4.921 4.340 -0.001 0.000 0.289 7 L C -0.581 176.379 176.870 0.149 0.000 1.033 7 L CA -0.660 54.290 54.840 0.184 0.000 0.814 7 L CB 1.250 43.377 42.059 0.114 0.000 1.203 7 L HN 0.235 nan 8.230 nan 0.000 0.423 8 V N 2.318 122.320 119.914 0.147 0.000 2.448 8 V HA 0.654 4.774 4.120 -0.001 0.000 0.295 8 V C -0.056 176.094 176.094 0.093 0.000 1.025 8 V CA -0.264 62.105 62.300 0.116 0.000 0.859 8 V CB 1.612 33.502 31.823 0.111 0.000 0.988 8 V HN 0.813 nan 8.190 nan 0.000 0.431 9 S N 1.331 117.087 115.700 0.093 0.000 2.565 9 S HA 0.433 4.903 4.470 -0.001 0.000 0.269 9 S C 0.517 175.210 174.600 0.155 0.000 1.153 9 S CA -0.547 57.698 58.200 0.076 0.000 0.835 9 S CB 1.422 64.660 63.200 0.065 0.000 1.122 9 S HN 0.855 nan 8.310 nan 0.000 0.462 10 H N 0.760 119.852 119.070 0.036 0.000 2.421 10 H HA 0.030 4.586 4.556 -0.000 0.000 0.298 10 H C 0.833 176.178 175.328 0.029 0.000 1.087 10 H CA 1.024 57.090 56.048 0.030 0.000 1.330 10 H CB 0.203 29.980 29.762 0.025 0.000 1.388 10 H HN 0.333 nan 8.280 nan 0.000 0.526 11 S N 0.746 116.536 115.700 0.150 0.000 2.422 11 S HA 0.187 4.657 4.470 -0.001 0.000 0.298 11 S C -0.027 174.616 174.600 0.072 0.000 1.118 11 S CA -0.828 57.428 58.200 0.092 0.000 1.083 11 S CB 0.941 64.183 63.200 0.070 0.000 0.971 11 S HN 0.223 nan 8.310 nan 0.000 0.478 15 T N -1.734 112.844 114.554 0.040 0.000 2.904 15 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 15 T C 1.292 176.015 174.700 0.038 0.000 1.059 15 T CA 1.733 63.860 62.100 0.045 0.000 1.137 15 T CB -0.248 68.659 68.868 0.065 0.000 0.879 15 T HN 0.073 nan 8.240 nan 0.000 0.467 16 D N 1.813 122.234 120.400 0.036 0.000 2.123 16 D HA 0.026 4.665 4.640 -0.001 0.000 0.196 16 D C 2.378 178.691 176.300 0.022 0.000 0.992 16 D CA 1.472 55.489 54.000 0.029 0.000 0.833 16 D CB -0.918 39.898 40.800 0.027 0.000 0.954 16 D HN 0.569 nan 8.370 nan 0.000 0.455 17 G N 0.538 109.349 108.800 0.018 0.000 2.404 17 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 17 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 17 G C 1.796 176.703 174.900 0.012 0.000 1.174 17 G CA 0.353 45.459 45.100 0.011 0.000 0.780 17 G HN 0.261 nan 8.290 nan 0.000 0.537 18 I N 0.660 121.237 120.570 0.012 0.000 2.151 18 I HA -0.226 3.943 4.170 -0.001 0.000 0.243 18 I C 2.708 178.847 176.117 0.036 0.000 1.080 18 I CA 1.729 63.040 61.300 0.018 0.000 1.339 18 I CB -0.163 37.838 38.000 0.003 0.000 1.039 18 I HN 0.170 nan 8.210 nan 0.000 0.409 19 K N 1.032 121.446 120.400 0.023 0.000 2.057 19 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 19 K C 1.225 177.837 176.600 0.020 0.000 1.049 19 K CA 0.955 57.251 56.287 0.014 0.000 0.931 19 K CB 0.001 32.507 32.500 0.009 0.000 0.714 19 K HN 0.251 nan 8.250 nan 0.000 0.440 23 E N 1.448 121.650 120.200 0.004 0.000 2.427 23 E HA -0.045 4.304 4.350 -0.001 0.000 0.196 23 E C 0.570 177.171 176.600 0.002 0.000 1.028 23 E CA 0.541 56.934 56.400 -0.011 0.000 0.864 23 E CB 0.224 29.917 29.700 -0.012 0.000 0.813 23 E HN 0.317 nan 8.360 nan 0.000 0.514 30 E N 0.569 120.747 120.200 -0.037 0.000 2.572 30 E HA 0.326 4.675 4.350 -0.001 0.000 0.220 30 E C 0.349 176.927 176.600 -0.036 0.000 0.945 30 E CA -0.094 56.286 56.400 -0.032 0.000 1.070 30 E CB 0.997 30.678 29.700 -0.031 0.000 1.090 30 E HN 0.619 nan 8.360 nan 0.000 0.506 31 I N 1.990 122.533 120.570 -0.044 0.000 2.328 31 I HA 0.198 4.368 4.170 -0.001 0.000 0.287 31 I C -0.382 175.700 176.117 -0.057 0.000 1.012 31 I CA -0.432 60.842 61.300 -0.044 0.000 1.195 31 I CB 1.671 39.642 38.000 -0.048 0.000 1.350 31 I HN -0.146 nan 8.210 nan 0.000 0.464 32 T N 6.538 121.058 114.554 -0.057 0.000 2.845 32 T HA 0.490 4.840 4.350 -0.001 0.000 0.288 32 T C 0.106 174.681 174.700 -0.209 0.000 0.980 32 T CA -0.373 61.646 62.100 -0.135 0.000 1.071 32 T CB 0.983 69.778 68.868 -0.121 0.000 0.941 32 T HN 0.174 nan 8.240 nan 0.000 0.487 33 I N 3.748 124.160 120.570 -0.264 0.000 2.359 33 I HA 0.299 4.469 4.170 -0.001 0.000 0.294 33 I C 0.248 176.143 176.117 -0.370 0.000 0.987 33 I CA -0.665 60.508 61.300 -0.211 0.000 1.225 33 I CB 0.893 38.834 38.000 -0.099 0.000 1.366 33 I HN 0.586 nan 8.210 nan 0.000 0.466 34 H N 3.373 122.487 119.070 0.073 0.000 2.539 34 H HA 0.224 4.780 4.556 -0.001 0.000 0.332 34 H C -0.291 175.078 175.328 0.069 0.000 1.031 34 H CA -0.424 55.668 56.048 0.074 0.000 1.206 34 H CB 2.227 32.045 29.762 0.093 0.000 1.446 34 H HN 0.481 nan 8.280 nan 0.000 0.496 35 S N 4.294 120.088 115.700 0.157 0.000 2.399 35 S HA 0.232 4.702 4.470 -0.001 0.000 0.301 35 S C 0.583 175.253 174.600 0.117 0.000 1.093 35 S CA -0.706 57.561 58.200 0.111 0.000 1.077 35 S CB -0.403 62.841 63.200 0.073 0.000 0.980 35 S HN 0.536 nan 8.310 nan 0.000 0.494 36 L N 4.894 126.187 121.223 0.117 0.000 3.141 36 L HA 0.393 4.732 4.340 -0.001 0.000 0.267 36 L C 1.282 178.205 176.870 0.088 0.000 1.281 36 L CA -0.674 54.225 54.840 0.099 0.000 1.037 36 L CB -0.034 42.086 42.059 0.101 0.000 1.407 36 L HN 0.720 nan 8.230 nan 0.000 0.566 37 G N -0.368 108.482 108.800 0.084 0.000 2.527 37 G HA2 0.481 4.441 3.960 -0.001 0.000 0.248 37 G HA3 0.481 4.441 3.960 -0.001 0.000 0.248 37 G C 0.395 175.339 174.900 0.073 0.000 1.231 37 G CA 0.636 45.785 45.100 0.083 0.000 0.838 37 G HN 0.375 nan 8.290 nan 0.000 0.570 38 G N -0.516 108.332 108.800 0.080 0.000 2.756 38 G HA2 0.266 4.225 3.960 -0.001 0.000 0.678 38 G HA3 0.266 4.225 3.960 -0.001 0.000 0.678 38 G C 0.263 175.185 174.900 0.036 0.000 1.349 38 G CA 0.335 45.466 45.100 0.053 0.000 0.847 38 G HN 1.872 nan 8.290 nan 0.000 0.548 39 T N -2.309 112.253 114.554 0.012 0.000 2.770 39 T HA 0.620 4.969 4.350 -0.001 0.000 0.281 39 T C 2.191 176.897 174.700 0.010 0.000 0.981 39 T CA 1.104 63.207 62.100 0.004 0.000 0.955 39 T CB 1.027 69.887 68.868 -0.015 0.000 1.060 39 T HN 2.214 nan 8.240 nan 0.000 0.531 40 S N 0.473 116.177 115.700 0.007 0.000 2.383 40 S HA -0.193 4.276 4.470 -0.001 0.000 0.229 40 S C 1.464 176.069 174.600 0.008 0.000 1.030 40 S CA 1.373 59.578 58.200 0.008 0.000 1.002 40 S CB -0.867 62.335 63.200 0.003 0.000 0.829 40 S HN 0.936 nan 8.310 nan 0.000 0.467 41 D N 0.697 121.100 120.400 0.005 0.000 2.328 41 D HA 0.214 4.854 4.640 -0.001 0.000 0.226 41 D C 1.373 177.677 176.300 0.008 0.000 1.066 41 D CA 0.672 54.675 54.000 0.005 0.000 0.861 41 D CB -0.498 40.302 40.800 0.001 0.000 0.912 41 D HN 0.651 nan 8.370 nan 0.000 0.521 42 G N -0.251 108.555 108.800 0.011 0.000 2.175 42 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 42 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 42 G C 0.487 175.394 174.900 0.013 0.000 0.982 42 G CA 0.277 45.387 45.100 0.016 0.000 0.641 42 G HN 0.455 nan 8.290 nan 0.000 0.527 43 S N -0.105 115.596 115.700 0.003 0.000 2.606 43 S HA 0.503 4.973 4.470 -0.001 0.000 0.257 43 S C 0.428 175.020 174.600 -0.013 0.000 1.327 43 S CA -0.405 57.791 58.200 -0.006 0.000 0.984 43 S CB 0.953 64.144 63.200 -0.017 0.000 0.941 43 S HN 0.498 nan 8.310 nan 0.000 0.576 44 L N 2.030 123.238 121.223 -0.026 0.000 2.433 44 L HA 0.507 4.846 4.340 -0.001 0.000 0.275 44 L C 0.778 177.548 176.870 -0.167 0.000 1.128 44 L CA 1.387 56.201 54.840 -0.043 0.000 0.875 44 L CB -0.616 41.428 42.059 -0.026 0.000 1.171 44 L HN 0.916 nan 8.230 nan 0.000 0.463 45 G N 2.211 110.890 108.800 -0.202 0.000 2.356 45 G HA2 0.302 4.261 3.960 -0.001 0.000 0.300 45 G HA3 0.302 4.261 3.960 -0.001 0.000 0.300 45 G C -1.586 173.300 174.900 -0.024 0.000 1.331 45 G CA -0.716 44.175 45.100 -0.348 0.000 0.905 45 G HN 0.516 nan 8.290 nan 0.000 0.587 46 S N -0.325 115.400 115.700 0.041 0.000 2.566 46 S HA 0.779 5.248 4.470 -0.001 0.000 0.298 46 S C -1.586 173.047 174.600 0.055 0.000 1.083 46 S CA -0.553 57.714 58.200 0.112 0.000 0.978 46 S CB 2.062 65.373 63.200 0.184 0.000 1.073 46 S HN 0.775 nan 8.310 nan 0.000 0.491 47 D N 2.140 122.572 120.400 0.052 0.000 2.616 47 D HA 0.379 5.018 4.640 -0.001 0.000 0.238 47 D C -2.525 173.794 176.300 0.033 0.000 1.354 47 D CA -1.480 52.539 54.000 0.031 0.000 0.970 47 D CB 1.700 42.511 40.800 0.018 0.000 1.369 47 D HN 0.144 nan 8.370 nan 0.000 0.585 51 I N 2.235 122.806 120.570 0.003 0.000 2.179 51 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 51 I C 2.000 178.079 176.117 -0.063 0.000 1.088 51 I CA 1.105 62.407 61.300 0.003 0.000 1.357 51 I CB -0.198 37.856 38.000 0.090 0.000 1.051 51 I HN 0.152 nan 8.210 nan 0.000 0.409 52 I N 0.796 121.325 120.570 -0.069 0.000 2.226 52 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 52 I C 2.155 178.202 176.117 -0.117 0.000 1.100 52 I CA 1.642 62.874 61.300 -0.113 0.000 1.374 52 I CB -1.424 36.516 38.000 -0.099 0.000 1.057 52 I HN 0.257 nan 8.210 nan 0.000 0.413 53 D N 0.704 121.052 120.400 -0.085 0.000 2.104 53 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 53 D C 2.203 178.442 176.300 -0.103 0.000 0.994 53 D CA 1.736 55.691 54.000 -0.076 0.000 0.830 53 D CB -0.435 40.336 40.800 -0.048 0.000 0.959 53 D HN 0.251 nan 8.370 nan 0.000 0.452 54 T N 1.124 115.594 114.554 -0.139 0.000 2.684 54 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 54 T C 2.233 176.800 174.700 -0.222 0.000 1.036 54 T CA 0.789 62.755 62.100 -0.223 0.000 1.148 54 T CB -0.326 68.348 68.868 -0.323 0.000 0.863 54 T HN 0.157 nan 8.240 nan 0.000 0.436 55 I N 1.469 121.854 120.570 -0.309 0.000 2.179 55 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 55 I C 2.407 178.402 176.117 -0.204 0.000 1.088 55 I CA 1.005 62.011 61.300 -0.491 0.000 1.357 55 I CB -0.379 37.199 38.000 -0.703 0.000 1.051 55 I HN 0.190 nan 8.210 nan 0.000 0.409 56 N N 0.792 119.406 118.700 -0.144 0.000 2.289 56 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 56 N C 1.549 177.041 175.510 -0.029 0.000 1.016 56 N CA 1.144 54.151 53.050 -0.072 0.000 0.872 56 N CB -0.181 38.265 38.487 -0.069 0.000 0.973 56 N HN 0.506 nan 8.380 nan 0.000 0.433 57 E N 0.269 120.453 120.200 -0.027 0.000 2.427 57 E HA 0.117 4.467 4.350 -0.001 0.000 0.196 57 E C 0.436 177.067 176.600 0.051 0.000 1.028 57 E CA -0.089 56.316 56.400 0.008 0.000 0.864 57 E CB 0.242 29.945 29.700 0.004 0.000 0.813 57 E HN 0.252 nan 8.360 nan 0.000 0.514 58 A N 1.487 124.358 122.820 0.085 0.000 2.322 58 A HA 0.095 4.414 4.320 -0.001 0.000 0.269 58 A C 0.111 177.772 177.584 0.128 0.000 1.094 58 A CA -0.574 51.566 52.037 0.170 0.000 0.807 58 A CB 0.485 19.716 19.000 0.386 0.000 1.047 58 A HN -0.044 nan 8.150 nan 0.000 0.487 62 R N 0.997 121.305 120.500 -0.320 0.000 2.404 62 R HA 0.403 4.743 4.340 -0.001 0.000 0.291 62 R C -0.185 175.759 176.300 -0.593 0.000 1.025 62 R CA -0.411 55.442 56.100 -0.411 0.000 0.991 62 R CB 1.441 31.461 30.300 -0.468 0.000 1.053 62 R HN 0.091 nan 8.270 nan 0.000 0.479 63 E N 2.392 122.360 120.200 -0.387 0.000 2.266 63 E HA 0.214 4.563 4.350 -0.001 0.000 0.277 63 E C -0.725 175.591 176.600 -0.473 0.000 1.018 63 E CA -0.186 56.092 56.400 -0.203 0.000 0.840 63 E CB 0.779 30.524 29.700 0.074 0.000 1.082 63 E HN 0.277 nan 8.360 nan 0.000 0.395 64 F N 1.753 121.817 119.950 0.190 0.000 2.402 64 F HA 0.341 4.867 4.527 -0.000 0.000 0.355 64 F C 0.167 175.971 175.800 0.007 0.000 1.123 64 F CA -0.657 57.387 58.000 0.074 0.000 1.021 64 F CB 0.790 39.801 39.000 0.019 0.000 1.160 64 F HN 0.053 nan 8.300 nan 0.000 0.451 65 L N 5.535 126.859 121.223 0.168 0.000 2.280 65 L HA 0.500 4.840 4.340 -0.001 0.000 0.287 65 L C -0.672 176.162 176.870 -0.060 0.000 1.023 65 L CA -0.608 54.253 54.840 0.034 0.000 0.819 65 L CB 0.989 43.139 42.059 0.153 0.000 1.212 65 L HN 0.438 nan 8.230 nan 0.000 0.420 66 I N 3.406 123.766 120.570 -0.351 0.000 2.362 66 I HA 0.419 4.589 4.170 -0.001 0.000 0.289 66 I C -0.447 175.411 176.117 -0.432 0.000 0.994 66 I CA -0.300 60.837 61.300 -0.271 0.000 1.158 66 I CB 1.002 38.807 38.000 -0.324 0.000 1.315 66 I HN 0.321 nan 8.210 nan 0.000 0.451 67 F N 4.176 124.135 119.950 0.014 0.000 2.520 67 F HA 0.804 5.328 4.527 -0.004 0.000 0.322 67 F C 0.360 176.175 175.800 0.025 0.000 1.103 67 F CA -0.588 57.424 58.000 0.019 0.000 0.926 67 F CB 2.235 41.251 39.000 0.027 0.000 1.154 67 F HN 0.573 nan 8.300 nan 0.000 0.453 68 A N 1.497 124.418 122.820 0.168 0.000 2.566 68 A HA 0.636 4.956 4.320 -0.001 0.000 0.292 68 A C -0.701 176.926 177.584 0.073 0.000 1.112 68 A CA -0.614 51.484 52.037 0.103 0.000 0.707 68 A CB 1.315 20.352 19.000 0.062 0.000 1.302 68 A HN 0.673 nan 8.150 nan 0.000 0.409 69 D N -0.475 119.942 120.400 0.028 0.000 2.735 69 D HA 0.392 5.032 4.640 -0.001 0.000 0.267 69 D C 0.399 176.680 176.300 -0.032 0.000 1.081 69 D CA 1.314 55.316 54.000 0.003 0.000 0.980 69 D CB -0.386 40.409 40.800 -0.009 0.000 1.129 69 D HN 0.912 nan 8.370 nan 0.000 0.459 70 L N -5.002 116.168 121.223 -0.087 0.000 2.869 70 L HA 0.711 5.051 4.340 -0.001 0.000 0.265 70 L C 0.503 177.254 176.870 -0.199 0.000 1.011 70 L CA -0.460 54.313 54.840 -0.112 0.000 0.913 70 L CB 1.373 43.372 42.059 -0.099 0.000 1.490 70 L HN 0.391 nan 8.230 nan 0.000 0.410 71 G N 1.098 109.826 108.800 -0.121 0.000 2.550 71 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.277 71 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.277 71 G C 0.829 175.729 174.900 -0.000 0.000 1.190 71 G CA 1.489 46.543 45.100 -0.077 0.000 0.971 71 G HN 2.149 nan 8.290 nan 0.000 0.559 72 S N 0.455 116.248 115.700 0.155 0.000 2.447 72 S HA 0.238 4.708 4.470 -0.001 0.000 0.233 72 S C 2.662 177.343 174.600 0.135 0.000 1.006 72 S CA 1.946 60.258 58.200 0.186 0.000 0.957 72 S CB -0.501 62.856 63.200 0.262 0.000 0.773 72 S HN 2.137 nan 8.310 nan 0.000 0.507 73 A N 1.688 124.562 122.820 0.091 0.000 1.917 73 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 73 A C 2.390 180.004 177.584 0.050 0.000 1.182 73 A CA 1.947 54.024 52.037 0.067 0.000 0.633 73 A CB -1.189 17.817 19.000 0.010 0.000 0.819 73 A HN 0.490 nan 8.150 nan 0.000 0.448 74 V N -0.507 119.420 119.914 0.022 0.000 2.270 74 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 74 V C 2.445 178.563 176.094 0.041 0.000 1.043 74 V CA 1.823 64.138 62.300 0.026 0.000 1.014 74 V CB -0.867 30.960 31.823 0.007 0.000 0.645 74 V HN 0.556 nan 8.190 nan 0.000 0.447 75 L N 0.327 121.575 121.223 0.042 0.000 2.013 75 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 75 L C 2.570 179.474 176.870 0.057 0.000 1.073 75 L CA 2.227 57.094 54.840 0.046 0.000 0.753 75 L CB -0.925 41.161 42.059 0.045 0.000 0.890 75 L HN 0.299 nan 8.230 nan 0.000 0.432 76 S N -0.810 114.931 115.700 0.068 0.000 2.359 76 S HA -0.234 4.235 4.470 -0.001 0.000 0.223 76 S C 2.008 176.663 174.600 0.091 0.000 1.039 76 S CA 1.602 59.846 58.200 0.072 0.000 1.042 76 S CB -0.496 62.752 63.200 0.081 0.000 0.915 76 S HN 0.599 nan 8.310 nan 0.000 0.439 77 S N 1.245 117.011 115.700 0.110 0.000 2.380 77 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 77 S C 1.863 176.582 174.600 0.198 0.000 1.043 77 S CA 1.439 59.739 58.200 0.168 0.000 1.038 77 S CB -0.395 62.874 63.200 0.115 0.000 0.872 77 S HN 0.579 nan 8.310 nan 0.000 0.456 78 E N 0.691 120.959 120.200 0.115 0.000 2.046 78 E HA -0.028 4.322 4.350 -0.001 0.000 0.190 78 E C 2.106 178.754 176.600 0.081 0.000 0.982 78 E CA 0.830 57.284 56.400 0.089 0.000 0.800 78 E CB -0.266 29.459 29.700 0.042 0.000 0.756 78 E HN 0.408 nan 8.360 nan 0.000 0.449 79 L N 0.796 122.053 121.223 0.057 0.000 2.131 79 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 79 L C 2.590 179.456 176.870 -0.007 0.000 1.092 79 L CA 0.814 55.671 54.840 0.029 0.000 0.759 79 L CB -0.510 41.561 42.059 0.021 0.000 0.903 79 L HN 0.147 nan 8.230 nan 0.000 0.435 80 A N 0.058 122.870 122.820 -0.013 0.000 1.940 80 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 80 A C 2.182 179.575 177.584 -0.319 0.000 1.176 80 A CA 1.660 53.629 52.037 -0.113 0.000 0.631 80 A CB -0.859 18.132 19.000 -0.015 0.000 0.814 80 A HN 0.430 nan 8.150 nan 0.000 0.446 81 F N 1.217 120.834 119.950 -0.555 0.000 2.126 81 F HA -0.112 4.415 4.527 0.000 0.000 0.299 81 F C 0.971 176.571 175.800 -0.333 0.000 1.096 81 F CA 1.224 58.832 58.000 -0.654 0.000 1.255 81 F CB -0.121 38.627 39.000 -0.422 0.000 0.997 81 F HN 0.207 nan 8.300 nan 0.000 0.479 85 E N 1.914 122.008 120.200 -0.176 0.000 2.467 85 E HA -0.075 4.274 4.350 -0.001 0.000 0.264 85 E C 0.776 177.289 176.600 -0.145 0.000 1.020 85 E CA 0.331 56.653 56.400 -0.130 0.000 0.945 85 E CB 0.541 30.194 29.700 -0.078 0.000 0.942 85 E HN 0.700 nan 8.360 nan 0.000 0.449 86 E N 1.709 121.838 120.200 -0.118 0.000 2.219 86 E HA -0.268 4.082 4.350 -0.001 0.000 0.198 86 E C 0.680 177.246 176.600 -0.057 0.000 0.998 86 E CA 1.809 58.145 56.400 -0.107 0.000 0.818 86 E CB -0.228 29.432 29.700 -0.067 0.000 0.741 86 E HN 0.559 nan 8.360 nan 0.000 0.477 87 D N 0.551 120.941 120.400 -0.016 0.000 2.277 87 D HA -0.137 4.503 4.640 -0.001 0.000 0.208 87 D C 1.869 178.258 176.300 0.149 0.000 0.962 87 D CA 0.565 54.599 54.000 0.057 0.000 0.865 87 D CB -0.054 40.780 40.800 0.058 0.000 0.939 87 D HN 0.227 nan 8.370 nan 0.000 0.510 88 Q N -0.028 119.816 119.800 0.073 0.000 2.250 88 Q HA -0.002 4.338 4.340 -0.001 0.000 0.200 88 Q C 2.094 178.165 176.000 0.119 0.000 0.941 88 Q CA 0.506 56.389 55.803 0.133 0.000 0.872 88 Q CB 0.031 28.761 28.738 -0.014 0.000 0.965 88 Q HN 0.393 nan 8.270 nan 0.000 0.480 89 Q N 0.573 120.326 119.800 -0.078 0.000 2.135 89 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 89 Q C 1.784 177.864 176.000 0.134 0.000 0.981 89 Q CA 0.844 56.561 55.803 -0.143 0.000 0.856 89 Q CB 0.022 28.457 28.738 -0.506 0.000 0.902 89 Q HN 0.092 nan 8.270 nan 0.000 0.425 90 K N -0.018 120.388 120.400 0.010 0.000 2.283 90 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 90 K C 1.421 177.881 176.600 -0.235 0.000 1.048 90 K CA 0.969 57.193 56.287 -0.104 0.000 0.948 90 K CB 0.043 32.408 32.500 -0.225 0.000 0.742 90 K HN 0.433 nan 8.250 nan 0.000 0.458 91 H N -2.006 117.113 119.070 0.083 0.000 2.539 91 H HA 0.014 4.570 4.556 -0.001 0.000 0.269 91 H C -0.341 174.968 175.328 -0.032 0.000 0.980 91 H CA -0.098 55.997 56.048 0.079 0.000 1.152 91 H CB -0.022 29.893 29.762 0.255 0.000 1.407 91 H HN 0.030 nan 8.280 nan 0.000 0.564 92 Y N 2.655 122.864 120.300 -0.152 0.000 2.385 92 Y HA 0.176 4.726 4.550 0.001 0.000 0.341 92 Y C -0.366 175.355 175.900 -0.298 0.000 0.965 92 Y CA -0.782 57.289 58.100 -0.048 0.000 1.180 92 Y CB 0.215 38.789 38.460 0.189 0.000 1.139 92 Y HN 0.083 nan 8.280 nan 0.000 0.502 93 H N 7.887 126.881 119.070 -0.127 0.000 2.725 93 H HA 0.256 4.813 4.556 0.001 0.000 0.283 93 H C -0.660 174.485 175.328 -0.305 0.000 1.110 93 H CA -0.676 55.286 56.048 -0.145 0.000 1.289 93 H CB 0.876 30.579 29.762 -0.097 0.000 1.400 93 H HN 0.675 nan 8.280 nan 0.000 0.493 94 L N 3.718 124.847 121.223 -0.157 0.000 2.530 94 L HA 0.056 4.395 4.340 -0.001 0.000 0.273 94 L C 0.254 177.007 176.870 -0.196 0.000 1.141 94 L CA -0.314 54.417 54.840 -0.182 0.000 0.905 94 L CB 0.191 42.200 42.059 -0.083 0.000 1.202 94 L HN 0.218 nan 8.230 nan 0.000 0.473 95 V N 2.537 122.239 119.914 -0.354 0.000 2.383 95 V HA 0.112 4.232 4.120 -0.001 0.000 0.275 95 V C 0.201 176.149 176.094 -0.243 0.000 1.036 95 V CA -0.593 61.480 62.300 -0.379 0.000 0.889 95 V CB 1.454 32.805 31.823 -0.787 0.000 0.985 95 V HN 0.572 nan 8.190 nan 0.000 0.459 96 D N 4.423 124.753 120.400 -0.116 0.000 2.422 96 D HA 0.586 5.226 4.640 -0.001 0.000 0.227 96 D C -0.107 176.196 176.300 0.005 0.000 1.190 96 D CA 0.390 54.361 54.000 -0.048 0.000 0.905 96 D CB 0.995 41.773 40.800 -0.036 0.000 1.034 96 D HN 0.812 nan 8.370 nan 0.000 0.507 97 A N 4.039 126.892 122.820 0.054 0.000 2.608 97 A HA 0.590 4.909 4.320 -0.001 0.000 0.292 97 A C -2.762 174.903 177.584 0.135 0.000 1.066 97 A CA -1.158 50.951 52.037 0.120 0.000 0.676 97 A CB 1.265 20.412 19.000 0.245 0.000 1.277 97 A HN 0.314 nan 8.150 nan 0.000 0.413 98 P HA 0.130 nan 4.420 nan 0.000 0.265 98 P C 1.003 178.366 177.300 0.105 0.000 1.193 98 P CA -0.206 62.935 63.100 0.069 0.000 0.765 98 P CB 0.561 32.275 31.700 0.022 0.000 0.823 99 L N 5.471 126.748 121.223 0.090 0.000 1.956 99 L HA -0.234 4.105 4.340 -0.001 0.000 0.216 99 L C 2.152 179.016 176.870 -0.010 0.000 1.073 99 L CA 2.134 57.028 54.840 0.090 0.000 0.762 99 L CB -1.141 40.958 42.059 0.067 0.000 0.889 99 L HN 0.197 nan 8.230 nan 0.000 0.433 100 V N -0.499 119.401 119.914 -0.025 0.000 2.270 100 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 100 V C 2.492 178.549 176.094 -0.062 0.000 1.043 100 V CA 1.999 64.266 62.300 -0.056 0.000 1.014 100 V CB -0.726 31.060 31.823 -0.062 0.000 0.645 100 V HN 0.469 nan 8.190 nan 0.000 0.447 101 E N 0.735 120.905 120.200 -0.050 0.000 2.216 101 E HA -0.002 4.348 4.350 -0.001 0.000 0.192 101 E C 2.217 178.820 176.600 0.006 0.000 0.988 101 E CA 1.024 57.404 56.400 -0.033 0.000 0.834 101 E CB -0.587 29.081 29.700 -0.055 0.000 0.772 101 E HN 0.566 nan 8.360 nan 0.000 0.479 102 G N 0.622 109.416 108.800 -0.009 0.000 2.408 102 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.215 102 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.215 102 G C 1.623 176.377 174.900 -0.244 0.000 1.156 102 G CA 0.612 45.737 45.100 0.042 0.000 0.793 102 G HN 0.361 nan 8.290 nan 0.000 0.535 103 A N 0.633 123.079 122.820 -0.623 0.000 1.855 103 A HA 0.116 4.435 4.320 -0.001 0.000 0.215 103 A C 2.150 179.479 177.584 -0.424 0.000 1.191 103 A CA 1.440 52.820 52.037 -1.095 0.000 0.613 103 A CB -0.685 17.831 19.000 -0.807 0.000 0.829 103 A HN 0.328 nan 8.150 nan 0.000 0.442 104 F N 1.027 120.790 119.950 -0.313 0.000 2.065 104 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 104 F C 2.607 178.323 175.800 -0.139 0.000 1.112 104 F CA 1.601 59.491 58.000 -0.182 0.000 1.212 104 F CB -0.422 38.498 39.000 -0.132 0.000 0.975 104 F HN 0.258 nan 8.300 nan 0.000 0.476 105 A N -0.730 122.133 122.820 0.071 0.000 1.908 105 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 105 A C 2.320 179.867 177.584 -0.062 0.000 1.181 105 A CA 2.275 54.321 52.037 0.015 0.000 0.627 105 A CB -1.254 17.779 19.000 0.055 0.000 0.818 105 A HN 0.453 nan 8.150 nan 0.000 0.445 106 S N -0.379 115.286 115.700 -0.059 0.000 2.406 106 S HA 0.112 4.581 4.470 -0.001 0.000 0.228 106 S C 2.253 176.811 174.600 -0.070 0.000 1.020 106 S CA 0.858 59.058 58.200 -0.000 0.000 0.965 106 S CB -0.366 62.952 63.200 0.197 0.000 0.798 106 S HN 0.792 nan 8.310 nan 0.000 0.488 107 A N 2.585 125.302 122.820 -0.171 0.000 1.883 107 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 107 A C 1.968 179.431 177.584 -0.202 0.000 1.186 107 A CA 1.232 53.153 52.037 -0.193 0.000 0.624 107 A CB -0.725 18.115 19.000 -0.267 0.000 0.822 107 A HN 0.387 nan 8.150 nan 0.000 0.444 108 I N 0.250 120.656 120.570 -0.272 0.000 2.044 108 I HA -0.271 3.899 4.170 -0.001 0.000 0.234 108 I C 2.580 178.626 176.117 -0.119 0.000 1.031 108 I CA 2.435 63.608 61.300 -0.212 0.000 1.305 108 I CB -2.206 35.673 38.000 -0.203 0.000 1.026 108 I HN 0.304 nan 8.210 nan 0.000 0.392 109 T N 1.674 116.176 114.554 -0.086 0.000 2.699 109 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 109 T C 1.985 176.657 174.700 -0.046 0.000 1.036 109 T CA 1.695 63.765 62.100 -0.051 0.000 1.147 109 T CB -0.561 68.289 68.868 -0.030 0.000 0.862 109 T HN 0.516 nan 8.240 nan 0.000 0.446 110 A N 1.233 124.026 122.820 -0.044 0.000 2.131 110 A HA 0.143 4.462 4.320 -0.001 0.000 0.220 110 A C 2.420 179.978 177.584 -0.045 0.000 1.158 110 A CA 1.492 53.506 52.037 -0.037 0.000 0.665 110 A CB -1.018 17.966 19.000 -0.025 0.000 0.795 110 A HN 0.546 nan 8.150 nan 0.000 0.460 111 G N -1.860 106.906 108.800 -0.056 0.000 2.985 111 G HA2 0.254 4.213 3.960 -0.001 0.000 0.209 111 G HA3 0.254 4.213 3.960 -0.001 0.000 0.209 111 G C 0.783 175.656 174.900 -0.044 0.000 1.165 111 G CA 1.033 46.100 45.100 -0.054 0.000 0.776 111 G HN 0.370 nan 8.290 nan 0.000 0.541 112 V N -0.782 119.107 119.914 -0.041 0.000 3.382 112 V HA 0.363 4.483 4.120 -0.001 0.000 0.296 112 V C 0.340 176.416 176.094 -0.029 0.000 1.529 112 V CA 0.292 62.572 62.300 -0.034 0.000 1.048 112 V CB 1.005 32.807 31.823 -0.034 0.000 0.878 112 V HN 0.222 nan 8.190 nan 0.000 0.442 113 S N 0.641 116.322 115.700 -0.031 0.000 2.543 113 S HA 0.341 4.811 4.470 -0.001 0.000 0.273 113 S C -0.477 174.105 174.600 -0.031 0.000 1.152 113 S CA -0.193 57.990 58.200 -0.028 0.000 0.910 113 S CB 1.802 64.986 63.200 -0.028 0.000 1.105 113 S HN 0.543 nan 8.310 nan 0.000 0.465 114 D N 1.309 121.691 120.400 -0.030 0.000 2.349 114 D HA 0.131 4.771 4.640 -0.001 0.000 0.214 114 D C -0.050 176.225 176.300 -0.042 0.000 1.063 114 D CA -0.312 53.668 54.000 -0.033 0.000 0.847 114 D CB 0.121 40.906 40.800 -0.025 0.000 0.933 114 D HN 0.355 nan 8.370 nan 0.000 0.513 115 D N 0.989 121.366 120.400 -0.039 0.000 2.349 115 D HA -0.017 4.623 4.640 -0.001 0.000 0.266 115 D C 0.850 177.114 176.300 -0.060 0.000 1.293 115 D CA -0.205 53.769 54.000 -0.043 0.000 0.926 115 D CB 0.989 41.770 40.800 -0.032 0.000 1.090 115 D HN 0.031 nan 8.370 nan 0.000 0.502 116 L N 4.049 125.220 121.223 -0.086 0.000 2.005 116 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 116 L C 2.239 179.048 176.870 -0.102 0.000 1.072 116 L CA 1.697 56.456 54.840 -0.135 0.000 0.744 116 L CB -0.755 41.174 42.059 -0.217 0.000 0.895 116 L HN 0.444 nan 8.230 nan 0.000 0.433 117 T N -0.870 113.640 114.554 -0.074 0.000 2.624 117 T HA -0.364 3.986 4.350 -0.001 0.000 0.268 117 T C 1.727 176.403 174.700 -0.040 0.000 1.041 117 T CA 1.999 64.068 62.100 -0.051 0.000 1.159 117 T CB -0.426 68.421 68.868 -0.036 0.000 0.863 117 T HN 0.492 nan 8.240 nan 0.000 0.434 118 Q N 0.438 120.217 119.800 -0.035 0.000 2.061 118 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 118 Q C 2.379 178.367 176.000 -0.019 0.000 0.984 118 Q CA 1.569 57.357 55.803 -0.025 0.000 0.846 118 Q CB -0.342 28.382 28.738 -0.023 0.000 0.902 118 Q HN 0.580 nan 8.270 nan 0.000 0.421 119 I N 0.372 120.926 120.570 -0.026 0.000 2.226 119 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 119 I C 2.051 178.172 176.117 0.006 0.000 1.100 119 I CA 0.540 61.836 61.300 -0.007 0.000 1.374 119 I CB -0.195 37.797 38.000 -0.013 0.000 1.057 119 I HN 0.244 nan 8.210 nan 0.000 0.413 120 L N 0.761 121.967 121.223 -0.028 0.000 2.046 120 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 120 L C 2.651 179.516 176.870 -0.010 0.000 1.077 120 L CA 2.173 56.993 54.840 -0.032 0.000 0.747 120 L CB -1.211 40.810 42.059 -0.063 0.000 0.896 120 L HN 0.210 nan 8.230 nan 0.000 0.432 121 A N -1.221 121.592 122.820 -0.011 0.000 1.969 121 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 121 A C 2.349 179.936 177.584 0.006 0.000 1.169 121 A CA 1.552 53.586 52.037 -0.005 0.000 0.635 121 A CB -0.424 18.570 19.000 -0.010 0.000 0.810 121 A HN 0.527 nan 8.150 nan 0.000 0.445 122 E N -0.067 120.140 120.200 0.013 0.000 2.086 122 E HA 0.021 4.371 4.350 -0.001 0.000 0.190 122 E C 2.093 178.718 176.600 0.041 0.000 0.975 122 E CA 0.775 57.187 56.400 0.020 0.000 0.813 122 E CB -0.244 29.465 29.700 0.014 0.000 0.768 122 E HN 0.443 nan 8.360 nan 0.000 0.457 123 A N 1.355 124.219 122.820 0.074 0.000 1.908 123 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 123 A C 2.169 179.812 177.584 0.098 0.000 1.181 123 A CA 1.930 54.046 52.037 0.131 0.000 0.627 123 A CB -0.756 18.403 19.000 0.266 0.000 0.818 123 A HN 0.432 nan 8.150 nan 0.000 0.445 124 Q N 0.020 119.856 119.800 0.061 0.000 2.124 124 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 124 Q C 1.902 177.915 176.000 0.022 0.000 0.977 124 Q CA 1.807 57.632 55.803 0.036 0.000 0.850 124 Q CB -0.311 28.435 28.738 0.014 0.000 0.901 124 Q HN 0.767 nan 8.270 nan 0.000 0.429 125 N N -0.496 118.214 118.700 0.017 0.000 2.512 125 N HA -0.016 4.724 4.740 -0.001 0.000 0.183 125 N C -0.306 175.203 175.510 -0.003 0.000 1.073 125 N CA 0.321 53.373 53.050 0.004 0.000 0.911 125 N CB 0.065 38.553 38.487 0.001 0.000 0.964 125 N HN 0.301 nan 8.380 nan 0.000 0.447 126 A N -0.416 122.411 122.820 0.011 0.000 2.425 126 A HA 0.432 4.752 4.320 -0.001 0.000 0.242 126 A C 1.299 178.865 177.584 -0.031 0.000 1.077 126 A CA 0.585 52.622 52.037 0.000 0.000 0.781 126 A CB -0.051 18.965 19.000 0.027 0.000 1.020 126 A HN 0.389 nan 8.150 nan 0.000 0.494 127 G N -1.203 107.558 108.800 -0.065 0.000 2.179 127 G HA2 0.115 4.075 3.960 -0.001 0.000 0.260 127 G HA3 0.115 4.075 3.960 -0.001 0.000 0.260 127 G C 0.441 175.248 174.900 -0.155 0.000 0.977 127 G CA 1.077 46.110 45.100 -0.112 0.000 0.641 127 G HN 1.762 nan 8.290 nan 0.000 0.533 128 K N 0.753 121.074 120.400 -0.132 0.000 2.383 128 K HA 0.607 4.927 4.320 -0.001 0.000 0.286 128 K C 1.325 177.775 176.600 -0.250 0.000 1.051 128 K CA 0.478 56.672 56.287 -0.155 0.000 0.974 128 K CB 0.227 32.673 32.500 -0.090 0.000 0.968 128 K HN 0.252 nan 8.250 nan 0.000 0.475 129 K N 0.975 121.131 120.400 -0.406 0.000 2.262 129 K HA 0.110 4.429 4.320 -0.001 0.000 0.200 129 K C 1.142 177.456 176.600 -0.477 0.000 1.049 129 K CA 0.904 56.753 56.287 -0.730 0.000 0.979 129 K CB 0.352 31.828 32.500 -1.707 0.000 0.773 129 K HN 1.408 nan 8.250 nan 0.000 0.474 130 G N 1.809 110.482 108.800 -0.211 0.000 2.248 130 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.263 130 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.263 130 G C -0.584 174.452 174.900 0.226 0.000 1.082 130 G CA -0.119 44.984 45.100 0.005 0.000 0.863 130 G HN 0.053 nan 8.290 nan 0.000 0.495 131 W N 0.000 121.298 121.300 -0.003 0.000 2.388 131 W HA 0.000 4.661 4.660 0.002 0.000 0.303 131 W CA 0.000 57.342 57.345 -0.004 0.000 1.226 131 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 131 W HN 0.000 nan 8.180 nan 0.000 0.535