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 2wwq_1_W DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.836 176.300 -0.773 0.000 1.140 1 M CA 0.000 55.049 55.300 -0.418 0.000 0.988 1 M CB 0.000 32.460 32.600 -0.233 0.000 1.302 2 F N 1.068 121.007 119.950 -0.017 0.000 2.631 2 F HA 0.732 5.258 4.527 -0.000 0.000 0.308 2 F C -0.276 175.510 175.800 -0.023 0.000 1.097 2 F CA -0.621 57.385 58.000 0.009 0.000 0.952 2 F CB 2.860 41.905 39.000 0.075 0.000 1.307 2 F HN 0.511 nan 8.300 nan 0.000 0.450 3 T N 3.381 118.045 114.554 0.184 0.000 3.155 3 T HA 0.499 4.849 4.350 -0.000 0.000 0.384 3 T C -0.099 174.640 174.700 0.065 0.000 1.351 3 T CA -0.250 61.892 62.100 0.072 0.000 1.198 3 T CB -0.321 68.567 68.868 0.034 0.000 1.106 3 T HN 0.258 nan 8.240 nan 0.000 0.564 4 I N 3.136 123.733 120.570 0.045 0.000 2.496 4 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 4 I C 0.553 176.650 176.117 -0.033 0.000 1.080 4 I CA -0.417 60.890 61.300 0.011 0.000 1.404 4 I CB 0.516 38.512 38.000 -0.007 0.000 1.403 4 I HN 0.373 nan 8.210 nan 0.000 0.539 5 N N 6.385 125.066 118.700 -0.031 0.000 2.414 5 N HA 0.578 5.318 4.740 -0.000 0.000 0.256 5 N C -0.491 174.975 175.510 -0.073 0.000 1.029 5 N CA -0.080 52.941 53.050 -0.048 0.000 0.948 5 N CB 1.858 40.325 38.487 -0.033 0.000 1.102 5 N HN 0.718 nan 8.380 nan 0.000 0.496 6 A N 1.995 124.755 122.820 -0.101 0.000 2.533 6 A HA 0.782 5.102 4.320 -0.000 0.000 0.293 6 A C -1.155 176.363 177.584 -0.110 0.000 1.228 6 A CA -0.645 51.317 52.037 -0.126 0.000 0.689 6 A CB 1.795 20.677 19.000 -0.197 0.000 1.303 6 A HN 0.660 nan 8.150 nan 0.000 0.444 7 E N -1.000 119.133 120.200 -0.112 0.000 2.416 7 E HA 0.535 4.885 4.350 -0.000 0.000 0.280 7 E C -0.717 175.837 176.600 -0.077 0.000 1.055 7 E CA -0.943 55.409 56.400 -0.080 0.000 0.825 7 E CB 1.194 30.857 29.700 -0.060 0.000 1.312 7 E HN 1.360 nan 8.360 nan 0.000 0.452 8 V N -0.334 119.547 119.914 -0.055 0.000 2.788 8 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 8 V C 0.255 176.327 176.094 -0.036 0.000 1.069 8 V CA -0.245 62.031 62.300 -0.041 0.000 1.173 8 V CB 0.635 32.441 31.823 -0.028 0.000 0.925 8 V HN 0.769 nan 8.190 nan 0.000 0.492 9 R N 3.815 124.299 120.500 -0.026 0.000 2.912 9 R HA 0.634 4.973 4.340 -0.000 0.000 0.262 9 R C -0.014 176.286 176.300 -0.001 0.000 1.057 9 R CA -0.206 55.886 56.100 -0.013 0.000 0.981 9 R CB 2.166 32.459 30.300 -0.012 0.000 1.201 9 R HN 1.034 nan 8.270 nan 0.000 0.484 10 K N -0.052 120.353 120.400 0.007 0.000 2.548 10 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 10 K C -0.717 175.891 176.600 0.013 0.000 1.714 10 K CA -0.421 55.871 56.287 0.009 0.000 1.024 10 K CB 0.702 33.204 32.500 0.003 0.000 1.484 10 K HN 0.274 nan 8.250 nan 0.000 0.602 11 E N 2.331 122.540 120.200 0.016 0.000 2.155 11 E HA 0.268 4.617 4.350 -0.000 0.000 0.264 11 E C -1.076 175.538 176.600 0.022 0.000 0.886 11 E CA -0.549 55.861 56.400 0.016 0.000 0.752 11 E CB 1.909 31.618 29.700 0.015 0.000 1.133 11 E HN 0.095 nan 8.360 nan 0.000 0.414 12 Q N 0.699 120.511 119.800 0.020 0.000 2.288 12 Q HA 0.653 4.993 4.340 -0.000 0.000 0.258 12 Q C 0.146 176.156 176.000 0.016 0.000 0.957 12 Q CA -0.149 55.666 55.803 0.020 0.000 0.919 12 Q CB 1.702 30.450 28.738 0.016 0.000 1.185 12 Q HN 0.690 nan 8.270 nan 0.000 0.408 13 G N 1.352 110.162 108.800 0.018 0.000 2.341 13 G HA2 0.019 3.978 3.960 -0.000 0.000 0.300 13 G HA3 0.019 3.978 3.960 -0.000 0.000 0.300 13 G C -0.178 174.733 174.900 0.019 0.000 1.706 13 G CA -0.730 44.378 45.100 0.014 0.000 0.916 13 G HN 0.501 nan 8.290 nan 0.000 0.716 14 K N 0.618 121.027 120.400 0.014 0.000 2.097 14 K HA -0.182 4.137 4.320 -0.000 0.000 0.214 14 K C 2.524 179.138 176.600 0.024 0.000 1.052 14 K CA 3.180 59.478 56.287 0.017 0.000 0.932 14 K CB -0.505 32.001 32.500 0.011 0.000 0.716 14 K HN 0.727 nan 8.250 nan 0.000 0.455 15 G N -0.015 108.797 108.800 0.020 0.000 2.480 15 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 15 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 15 G C 1.592 176.506 174.900 0.023 0.000 1.200 15 G CA 1.227 46.339 45.100 0.020 0.000 0.782 15 G HN 0.496 nan 8.290 nan 0.000 0.554 16 A N 0.811 123.644 122.820 0.023 0.000 1.917 16 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 16 A C 2.712 180.317 177.584 0.035 0.000 1.182 16 A CA 2.559 54.612 52.037 0.025 0.000 0.633 16 A CB -0.815 18.198 19.000 0.022 0.000 0.819 16 A HN 0.386 nan 8.150 nan 0.000 0.448 17 S N 0.205 115.931 115.700 0.043 0.000 2.372 17 S HA -0.246 4.223 4.470 -0.000 0.000 0.227 17 S C 2.054 176.689 174.600 0.059 0.000 1.044 17 S CA 1.532 59.768 58.200 0.061 0.000 1.050 17 S CB -0.447 62.797 63.200 0.072 0.000 0.901 17 S HN 0.629 nan 8.310 nan 0.000 0.447 18 R N 1.615 122.142 120.500 0.045 0.000 2.091 18 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 18 R C 2.273 178.593 176.300 0.033 0.000 1.136 18 R CA 1.284 57.408 56.100 0.039 0.000 0.959 18 R CB -0.825 29.494 30.300 0.031 0.000 0.856 18 R HN 0.491 nan 8.270 nan 0.000 0.437 19 R N 0.372 120.890 120.500 0.029 0.000 2.081 19 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 19 R C 2.386 178.702 176.300 0.027 0.000 1.131 19 R CA 1.071 57.185 56.100 0.024 0.000 0.960 19 R CB -0.517 29.794 30.300 0.019 0.000 0.856 19 R HN 0.032 nan 8.270 nan 0.000 0.436 20 L N 0.884 122.129 121.223 0.036 0.000 1.989 20 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 20 L C 2.328 179.228 176.870 0.049 0.000 1.071 20 L CA 1.783 56.647 54.840 0.041 0.000 0.749 20 L CB -0.487 41.602 42.059 0.050 0.000 0.890 20 L HN 0.076 nan 8.230 nan 0.000 0.431 21 R N -0.739 119.796 120.500 0.059 0.000 2.200 21 R HA -0.125 4.214 4.340 -0.000 0.000 0.234 21 R C 2.136 178.448 176.300 0.020 0.000 1.127 21 R CA 1.030 57.159 56.100 0.049 0.000 0.989 21 R CB -0.658 29.671 30.300 0.048 0.000 0.869 21 R HN 0.395 nan 8.270 nan 0.000 0.459 22 A N 1.274 124.105 122.820 0.018 0.000 2.070 22 A HA 0.058 4.378 4.320 -0.000 0.000 0.220 22 A C 1.223 178.814 177.584 0.011 0.000 1.159 22 A CA 1.285 53.328 52.037 0.010 0.000 0.656 22 A CB -0.126 18.881 19.000 0.012 0.000 0.800 22 A HN 0.365 nan 8.150 nan 0.000 0.453 23 A N -1.209 121.624 122.820 0.020 0.000 2.261 23 A HA 0.533 4.852 4.320 -0.000 0.000 0.323 23 A C 0.796 178.406 177.584 0.043 0.000 1.107 23 A CA -0.378 51.674 52.037 0.025 0.000 0.883 23 A CB 0.370 19.382 19.000 0.021 0.000 1.251 23 A HN 0.207 nan 8.150 nan 0.000 0.502 24 N N 0.469 119.205 118.700 0.061 0.000 2.309 24 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 24 N C -0.137 175.479 175.510 0.175 0.000 1.018 24 N CA 0.719 53.837 53.050 0.114 0.000 0.876 24 N CB -0.201 38.366 38.487 0.133 0.000 0.972 24 N HN 0.454 nan 8.380 nan 0.000 0.434 25 K N 1.757 122.215 120.400 0.096 0.000 2.511 25 K HA -0.089 4.231 4.320 -0.000 0.000 0.277 25 K C 0.056 176.723 176.600 0.112 0.000 1.025 25 K CA 0.394 56.708 56.287 0.044 0.000 1.112 25 K CB -0.524 31.970 32.500 -0.010 0.000 0.859 25 K HN 0.167 nan 8.250 nan 0.000 0.485 26 F N 2.006 122.000 119.950 0.074 0.000 2.495 26 F HA 0.529 5.056 4.527 -0.000 0.000 0.327 26 F C -2.404 173.456 175.800 0.100 0.000 1.103 26 F CA -3.214 54.839 58.000 0.089 0.000 0.949 26 F CB 1.231 40.296 39.000 0.108 0.000 1.142 26 F HN 0.301 nan 8.300 nan 0.000 0.457 27 P HA 0.465 nan 4.420 nan 0.000 0.271 27 P C -0.953 176.407 177.300 0.100 0.000 1.244 27 P CA -0.005 63.152 63.100 0.095 0.000 0.793 27 P CB 1.504 33.333 31.700 0.214 0.000 0.984 28 A N 0.355 123.213 122.820 0.063 0.000 2.550 28 A HA 0.588 4.908 4.320 -0.000 0.000 0.295 28 A C -1.665 175.975 177.584 0.094 0.000 1.001 28 A CA -0.491 51.478 52.037 -0.113 0.000 0.660 28 A CB 0.210 19.159 19.000 -0.085 0.000 1.308 28 A HN 0.428 nan 8.150 nan 0.000 0.426 29 I N -1.405 119.301 120.570 0.227 0.000 2.894 29 I HA 0.790 4.960 4.170 -0.000 0.000 0.302 29 I C -0.724 175.575 176.117 0.303 0.000 1.188 29 I CA -1.137 60.327 61.300 0.274 0.000 1.014 29 I CB 1.337 39.573 38.000 0.392 0.000 1.242 29 I HN 0.564 nan 8.210 nan 0.000 0.430 30 I N 4.115 124.792 120.570 0.178 0.000 2.460 30 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 30 I C -1.033 175.185 176.117 0.169 0.000 0.989 30 I CA -0.702 60.652 61.300 0.089 0.000 1.173 30 I CB 1.590 39.583 38.000 -0.013 0.000 1.338 30 I HN 0.754 nan 8.210 nan 0.000 0.456 31 Y N 2.785 123.148 120.300 0.105 0.000 2.638 31 Y HA 0.935 5.485 4.550 -0.000 0.000 0.335 31 Y C -0.244 175.694 175.900 0.065 0.000 1.155 31 Y CA -1.257 56.887 58.100 0.075 0.000 1.046 31 Y CB 1.470 39.976 38.460 0.078 0.000 1.303 31 Y HN 0.860 nan 8.280 nan 0.000 0.460 32 G N -0.446 108.444 108.800 0.149 0.000 2.340 32 G HA2 0.526 4.486 3.960 -0.000 0.000 0.527 32 G HA3 0.526 4.486 3.960 -0.000 0.000 0.527 32 G C -0.136 174.798 174.900 0.056 0.000 1.381 32 G CA 0.038 45.176 45.100 0.064 0.000 1.001 32 G HN 2.479 nan 8.290 nan 0.000 0.626 33 G N -0.049 108.775 108.800 0.039 0.000 2.601 33 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.261 33 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.261 33 G C 0.683 175.608 174.900 0.041 0.000 1.289 33 G CA 0.909 46.028 45.100 0.031 0.000 0.920 33 G HN 1.449 nan 8.290 nan 0.000 0.571 34 K N 0.925 121.343 120.400 0.030 0.000 2.358 34 K HA 0.197 4.517 4.320 -0.000 0.000 0.200 34 K C 0.232 176.849 176.600 0.029 0.000 1.030 34 K CA 0.347 56.652 56.287 0.029 0.000 1.097 34 K CB 0.865 33.377 32.500 0.020 0.000 0.862 34 K HN 0.564 nan 8.250 nan 0.000 0.534 35 E N 0.998 121.218 120.200 0.033 0.000 2.166 35 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 35 E C -0.358 176.270 176.600 0.047 0.000 0.941 35 E CA -0.681 55.738 56.400 0.032 0.000 0.784 35 E CB 1.528 31.242 29.700 0.023 0.000 1.115 35 E HN 0.055 nan 8.360 nan 0.000 0.399 36 A N 4.456 127.302 122.820 0.043 0.000 2.586 36 A HA 0.173 4.493 4.320 -0.000 0.000 0.231 36 A C -1.853 175.771 177.584 0.067 0.000 1.055 36 A CA -0.593 51.474 52.037 0.050 0.000 0.756 36 A CB -0.868 18.153 19.000 0.035 0.000 0.988 36 A HN 0.368 nan 8.150 nan 0.000 0.509 37 P HA 0.175 nan 4.420 nan 0.000 0.266 37 P C -0.950 176.402 177.300 0.087 0.000 1.186 37 P CA 0.489 63.664 63.100 0.126 0.000 0.767 37 P CB 0.213 31.994 31.700 0.135 0.000 0.820 38 L N 1.671 122.944 121.223 0.084 0.000 2.316 38 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 38 L C 0.277 177.173 176.870 0.043 0.000 1.006 38 L CA -1.001 53.863 54.840 0.040 0.000 0.836 38 L CB 1.509 43.572 42.059 0.005 0.000 1.221 38 L HN 0.322 nan 8.230 nan 0.000 0.418 39 A N 6.206 129.048 122.820 0.035 0.000 2.415 39 A HA 0.623 4.942 4.320 -0.000 0.000 0.309 39 A C -0.003 177.577 177.584 -0.006 0.000 1.356 39 A CA -0.308 51.751 52.037 0.036 0.000 0.998 39 A CB -0.225 18.797 19.000 0.038 0.000 1.145 39 A HN 0.745 nan 8.150 nan 0.000 0.545 40 I N -0.437 120.113 120.570 -0.034 0.000 3.237 40 I HA 0.823 4.992 4.170 -0.000 0.000 0.308 40 I C -0.383 175.663 176.117 -0.118 0.000 1.093 40 I CA -1.137 60.108 61.300 -0.091 0.000 1.001 40 I CB 2.290 40.197 38.000 -0.154 0.000 1.245 40 I HN 0.622 nan 8.210 nan 0.000 0.485 41 E N 2.533 122.633 120.200 -0.165 0.000 2.316 41 E HA 0.513 4.863 4.350 -0.000 0.000 0.254 41 E C -1.602 174.815 176.600 -0.305 0.000 0.902 41 E CA -0.806 55.455 56.400 -0.232 0.000 0.801 41 E CB 1.585 31.204 29.700 -0.135 0.000 1.270 41 E HN 0.466 nan 8.360 nan 0.000 0.414 42 L N 1.262 122.178 121.223 -0.512 0.000 2.468 42 L HA 0.282 4.622 4.340 -0.000 0.000 0.254 42 L C 0.676 177.321 176.870 -0.376 0.000 1.171 42 L CA -0.337 54.255 54.840 -0.413 0.000 0.809 42 L CB 0.333 42.186 42.059 -0.343 0.000 1.155 42 L HN 0.611 nan 8.230 nan 0.000 0.473 43 D N -0.991 119.343 120.400 -0.109 0.000 2.295 43 D HA 0.015 4.655 4.640 -0.000 0.000 0.248 43 D C 0.700 177.133 176.300 0.222 0.000 1.154 43 D CA -0.153 53.870 54.000 0.038 0.000 0.857 43 D CB 0.839 41.648 40.800 0.015 0.000 1.117 43 D HN 0.627 nan 8.370 nan 0.000 0.468 44 H N 4.647 123.909 119.070 0.320 0.000 2.472 44 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 44 H C 0.999 176.398 175.328 0.119 0.000 1.051 44 H CA 2.427 58.673 56.048 0.330 0.000 1.138 44 H CB 0.023 29.919 29.762 0.223 0.000 1.404 44 H HN 0.520 nan 8.280 nan 0.000 0.603 45 D N 0.311 120.598 120.400 -0.188 0.000 2.345 45 D HA -0.237 4.402 4.640 -0.000 0.000 0.190 45 D C 2.097 178.277 176.300 -0.200 0.000 1.024 45 D CA 1.965 55.840 54.000 -0.208 0.000 0.893 45 D CB -0.208 40.580 40.800 -0.019 0.000 0.907 45 D HN 0.498 nan 8.370 nan 0.000 0.452 46 K N 0.263 120.585 120.400 -0.131 0.000 1.973 46 K HA -0.084 4.236 4.320 -0.000 0.000 0.212 46 K C 2.342 178.813 176.600 -0.215 0.000 1.047 46 K CA 0.788 56.994 56.287 -0.136 0.000 0.937 46 K CB -0.322 32.134 32.500 -0.074 0.000 0.721 46 K HN -0.045 nan 8.250 nan 0.000 0.440 47 V N 1.669 121.487 119.914 -0.159 0.000 2.469 47 V HA -0.274 3.845 4.120 -0.000 0.000 0.251 47 V C 2.274 178.162 176.094 -0.344 0.000 1.064 47 V CA 1.619 63.828 62.300 -0.151 0.000 1.066 47 V CB -0.432 31.475 31.823 0.140 0.000 0.667 47 V HN 0.387 nan 8.190 nan 0.000 0.461 48 M N 1.310 120.666 119.600 -0.406 0.000 2.065 48 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 48 M C 1.886 177.980 176.300 -0.344 0.000 1.069 48 M CA 1.964 57.005 55.300 -0.432 0.000 1.110 48 M CB -0.884 31.363 32.600 -0.589 0.000 1.328 48 M HN 0.345 nan 8.290 nan 0.000 0.405 49 N N -0.541 117.973 118.700 -0.310 0.000 2.270 49 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 49 N C 1.760 177.070 175.510 -0.334 0.000 1.016 49 N CA 1.704 54.603 53.050 -0.252 0.000 0.870 49 N CB -0.301 38.072 38.487 -0.190 0.000 0.979 49 N HN 0.499 nan 8.380 nan 0.000 0.431 50 M N 0.779 120.051 119.600 -0.547 0.000 2.098 50 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 50 M C 2.252 178.129 176.300 -0.704 0.000 1.072 50 M CA 1.347 56.099 55.300 -0.913 0.000 1.133 50 M CB -0.281 31.645 32.600 -1.123 0.000 1.344 50 M HN 0.024 nan 8.290 nan 0.000 0.414 51 Q N 0.928 120.036 119.800 -1.152 0.000 2.291 51 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 51 Q C 1.653 177.438 176.000 -0.360 0.000 0.976 51 Q CA 1.842 56.889 55.803 -1.261 0.000 0.875 51 Q CB -0.708 27.315 28.738 -1.191 0.000 0.927 51 Q HN 0.420 nan 8.270 nan 0.000 0.450 52 A N 0.898 123.571 122.820 -0.245 0.000 1.933 52 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 52 A C 0.891 178.482 177.584 0.011 0.000 1.175 52 A CA 0.934 52.922 52.037 -0.082 0.000 0.628 52 A CB -0.210 18.737 19.000 -0.088 0.000 0.814 52 A HN 0.199 nan 8.150 nan 0.000 0.444 53 K N -0.419 120.014 120.400 0.055 0.000 2.218 53 K HA 0.449 4.769 4.320 -0.000 0.000 0.276 53 K C 1.230 177.962 176.600 0.220 0.000 1.022 53 K CA 0.411 56.788 56.287 0.151 0.000 0.946 53 K CB 1.166 33.801 32.500 0.225 0.000 1.000 53 K HN 0.167 nan 8.250 nan 0.000 0.468 54 A N 3.239 126.178 122.820 0.198 0.000 1.986 54 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 54 A C 1.880 179.619 177.584 0.259 0.000 1.171 54 A CA 2.127 54.306 52.037 0.235 0.000 0.640 54 A CB -0.595 18.493 19.000 0.147 0.000 0.811 54 A HN 0.908 nan 8.150 nan 0.000 0.451 55 E N -1.389 118.928 120.200 0.196 0.000 2.169 55 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 55 E C 1.705 178.399 176.600 0.156 0.000 1.016 55 E CA 1.622 58.095 56.400 0.123 0.000 0.817 55 E CB -0.763 28.937 29.700 0.001 0.000 0.736 55 E HN 0.602 nan 8.360 nan 0.000 0.462 56 F N 0.991 120.992 119.950 0.085 0.000 2.069 56 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 56 F C 1.722 177.427 175.800 -0.159 0.000 1.113 56 F CA 1.695 59.677 58.000 -0.031 0.000 1.214 56 F CB -0.241 38.608 39.000 -0.252 0.000 0.978 56 F HN -0.040 nan 8.300 nan 0.000 0.474 57 Y N -1.164 119.346 120.300 0.349 0.000 2.529 57 Y HA 0.009 4.559 4.550 -0.000 0.000 0.290 57 Y C 1.922 177.867 175.900 0.076 0.000 1.177 57 Y CA 0.403 58.614 58.100 0.186 0.000 1.305 57 Y CB 0.018 38.600 38.460 0.202 0.000 1.047 57 Y HN 0.020 nan 8.280 nan 0.000 0.522 58 S N -1.725 114.074 115.700 0.164 0.000 2.930 58 S HA 0.139 4.609 4.470 -0.000 0.000 0.253 58 S C 0.206 174.824 174.600 0.030 0.000 1.083 58 S CA -0.238 58.021 58.200 0.098 0.000 0.836 58 S CB 0.842 64.097 63.200 0.092 0.000 0.814 58 S HN 0.230 nan 8.310 nan 0.000 0.467 59 E N 0.866 121.060 120.200 -0.010 0.000 2.299 59 E HA 0.510 4.860 4.350 -0.000 0.000 0.260 59 E C -1.093 175.457 176.600 -0.084 0.000 0.944 59 E CA -0.769 55.601 56.400 -0.050 0.000 0.815 59 E CB 1.894 31.548 29.700 -0.077 0.000 1.252 59 E HN -0.085 nan 8.360 nan 0.000 0.418 60 V N 2.289 122.153 119.914 -0.083 0.000 2.673 60 V HA 0.014 4.134 4.120 -0.000 0.000 0.303 60 V C 0.139 176.169 176.094 -0.106 0.000 1.046 60 V CA 0.397 62.647 62.300 -0.083 0.000 1.126 60 V CB -0.246 31.539 31.823 -0.063 0.000 0.934 60 V HN 0.398 nan 8.190 nan 0.000 0.487 61 L N 4.057 125.214 121.223 -0.109 0.000 2.352 61 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 61 L C 0.183 177.009 176.870 -0.073 0.000 1.034 61 L CA -0.257 54.522 54.840 -0.101 0.000 0.806 61 L CB 1.777 43.755 42.059 -0.135 0.000 1.244 61 L HN 0.555 nan 8.230 nan 0.000 0.447 62 T N 2.517 117.036 114.554 -0.058 0.000 3.008 62 T HA 0.485 4.835 4.350 -0.000 0.000 0.328 62 T C -0.324 174.337 174.700 -0.064 0.000 1.020 62 T CA -0.270 61.796 62.100 -0.057 0.000 1.043 62 T CB 0.414 69.256 68.868 -0.042 0.000 1.010 62 T HN 0.256 nan 8.240 nan 0.000 0.466 63 I N 3.317 123.827 120.570 -0.100 0.000 2.291 63 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 63 I C 0.291 176.346 176.117 -0.103 0.000 1.064 63 I CA -0.706 60.513 61.300 -0.136 0.000 1.269 63 I CB 0.999 38.846 38.000 -0.254 0.000 1.418 63 I HN 0.245 nan 8.210 nan 0.000 0.485 64 V N 8.183 128.050 119.914 -0.079 0.000 2.397 64 V HA 0.104 4.224 4.120 -0.000 0.000 0.262 64 V C 0.258 176.309 176.094 -0.072 0.000 1.047 64 V CA -0.142 62.121 62.300 -0.062 0.000 1.003 64 V CB 0.729 32.527 31.823 -0.042 0.000 1.037 64 V HN 0.392 nan 8.190 nan 0.000 0.480 65 V N 4.712 124.584 119.914 -0.070 0.000 2.409 65 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 65 V C 0.174 176.237 176.094 -0.052 0.000 1.020 65 V CA -0.938 61.319 62.300 -0.072 0.000 0.848 65 V CB 1.598 33.373 31.823 -0.082 0.000 0.990 65 V HN 0.923 nan 8.190 nan 0.000 0.430 66 D N 5.023 125.395 120.400 -0.046 0.000 3.137 66 D HA -0.226 4.414 4.640 -0.000 0.000 0.196 66 D C 1.352 177.635 176.300 -0.029 0.000 1.270 66 D CA 1.522 55.502 54.000 -0.035 0.000 0.716 66 D CB -0.417 40.365 40.800 -0.030 0.000 0.891 66 D HN 1.305 nan 8.370 nan 0.000 0.396 67 G N 0.412 109.194 108.800 -0.028 0.000 2.253 67 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.251 67 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.251 67 G C 0.448 175.333 174.900 -0.024 0.000 0.998 67 G CA 1.060 46.146 45.100 -0.024 0.000 0.621 67 G HN 0.664 nan 8.290 nan 0.000 0.524 68 K N 0.602 120.986 120.400 -0.028 0.000 2.303 68 K HA 0.848 5.168 4.320 -0.000 0.000 0.233 68 K C -0.219 176.360 176.600 -0.035 0.000 1.046 68 K CA -0.666 55.605 56.287 -0.028 0.000 0.895 68 K CB 0.967 33.452 32.500 -0.024 0.000 1.220 68 K HN 0.520 nan 8.250 nan 0.000 0.470 69 E N -0.191 119.988 120.200 -0.035 0.000 2.317 69 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 69 E C -0.953 175.620 176.600 -0.044 0.000 0.885 69 E CA -0.911 55.463 56.400 -0.043 0.000 0.760 69 E CB 1.497 31.174 29.700 -0.038 0.000 1.227 69 E HN 0.401 nan 8.360 nan 0.000 0.434 70 I N 1.534 122.070 120.570 -0.056 0.000 2.534 70 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 70 I C -0.719 175.362 176.117 -0.060 0.000 1.077 70 I CA -0.909 60.359 61.300 -0.054 0.000 1.051 70 I CB 1.868 39.833 38.000 -0.058 0.000 1.234 70 I HN 0.610 nan 8.210 nan 0.000 0.425 71 K N 5.477 125.848 120.400 -0.047 0.000 2.285 71 K HA 0.554 4.874 4.320 -0.000 0.000 0.286 71 K C -0.117 176.457 176.600 -0.043 0.000 1.072 71 K CA -0.335 55.924 56.287 -0.047 0.000 0.913 71 K CB 1.497 33.974 32.500 -0.039 0.000 1.067 71 K HN 0.504 nan 8.250 nan 0.000 0.479 72 V N -0.698 119.191 119.914 -0.041 0.000 3.145 72 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 72 V C -0.882 175.204 176.094 -0.014 0.000 1.238 72 V CA -1.141 61.150 62.300 -0.015 0.000 1.066 72 V CB 2.002 33.845 31.823 0.033 0.000 1.144 72 V HN 0.441 nan 8.190 nan 0.000 0.465 73 K N 0.738 121.140 120.400 0.003 0.000 2.371 73 K HA 0.772 5.092 4.320 -0.000 0.000 0.251 73 K C -0.565 176.021 176.600 -0.024 0.000 0.934 73 K CA -0.257 56.016 56.287 -0.023 0.000 0.798 73 K CB 2.095 34.577 32.500 -0.030 0.000 1.204 73 K HN 1.170 nan 8.250 nan 0.000 0.427 74 A N 2.876 125.613 122.820 -0.138 0.000 2.350 74 A HA 0.172 4.492 4.320 -0.000 0.000 0.293 74 A C 0.478 178.043 177.584 -0.032 0.000 1.231 74 A CA 0.063 51.913 52.037 -0.311 0.000 0.883 74 A CB 0.315 19.103 19.000 -0.353 0.000 1.133 74 A HN 0.593 nan 8.150 nan 0.000 0.533 75 Q N 1.269 121.014 119.800 -0.092 0.000 2.050 75 Q HA 0.162 4.501 4.340 -0.000 0.000 0.200 75 Q C -0.178 175.829 176.000 0.012 0.000 0.988 75 Q CA 1.171 56.974 55.803 0.001 0.000 0.845 75 Q CB -0.036 28.702 28.738 -0.001 0.000 0.917 75 Q HN 0.784 nan 8.270 nan 0.000 0.481 76 D N -0.837 119.563 120.400 0.000 0.000 2.332 76 D HA 0.454 5.094 4.640 -0.000 0.000 0.252 76 D C -1.138 175.181 176.300 0.031 0.000 1.050 76 D CA -0.364 53.650 54.000 0.024 0.000 0.970 76 D CB 1.966 42.808 40.800 0.069 0.000 1.141 76 D HN -0.030 nan 8.370 nan 0.000 0.485 77 V N 1.340 121.277 119.914 0.039 0.000 2.624 77 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 77 V C -1.816 174.311 176.094 0.055 0.000 1.077 77 V CA -0.556 61.778 62.300 0.056 0.000 0.905 77 V CB 1.426 33.276 31.823 0.046 0.000 1.025 77 V HN 0.350 nan 8.190 nan 0.000 0.440 78 Q N 6.221 126.087 119.800 0.110 0.000 2.509 78 Q HA 0.463 4.802 4.340 -0.000 0.000 0.230 78 Q C 0.270 176.313 176.000 0.072 0.000 1.089 78 Q CA -0.191 55.663 55.803 0.085 0.000 0.901 78 Q CB 0.884 29.676 28.738 0.090 0.000 1.208 78 Q HN 0.860 nan 8.270 nan 0.000 0.529 79 R N -0.375 120.135 120.500 0.015 0.000 2.583 79 R HA 0.402 4.742 4.340 -0.000 0.000 0.268 79 R C -0.334 175.964 176.300 -0.003 0.000 1.101 79 R CA -0.861 55.231 56.100 -0.013 0.000 1.180 79 R CB 0.377 30.661 30.300 -0.027 0.000 1.128 79 R HN 0.467 nan 8.270 nan 0.000 0.568 80 H N 1.107 120.118 119.070 -0.099 0.000 3.038 80 H HA 0.008 4.563 4.556 -0.000 0.000 0.338 80 H C -1.400 173.870 175.328 -0.096 0.000 1.041 80 H CA -0.708 55.265 56.048 -0.125 0.000 1.394 80 H CB 0.939 30.562 29.762 -0.231 0.000 1.357 80 H HN 0.469 nan 8.280 nan 0.000 0.600 81 P HA -0.150 nan 4.420 nan 0.000 0.223 81 P C -0.491 176.892 177.300 0.138 0.000 1.144 81 P CA 1.646 64.677 63.100 -0.114 0.000 0.783 81 P CB 0.007 31.670 31.700 -0.062 0.000 0.771 82 Y N -4.683 115.690 120.300 0.121 0.000 3.101 82 Y HA 0.440 4.990 4.550 -0.000 0.000 0.311 82 Y C -0.211 175.777 175.900 0.147 0.000 0.967 82 Y CA -1.004 57.166 58.100 0.118 0.000 1.233 82 Y CB -0.339 38.170 38.460 0.082 0.000 1.406 82 Y HN -0.316 nan 8.280 nan 0.000 0.577 83 K N 2.499 122.866 120.400 -0.054 0.000 2.318 83 K HA 0.437 4.757 4.320 -0.000 0.000 0.249 83 K C -2.220 174.330 176.600 -0.085 0.000 0.942 83 K CA -2.094 54.087 56.287 -0.178 0.000 0.808 83 K CB 1.981 34.173 32.500 -0.512 0.000 1.189 83 K HN -0.246 nan 8.250 nan 0.000 0.428 84 P HA -0.107 nan 4.420 nan 0.000 0.234 84 P C -0.336 176.965 177.300 0.002 0.000 1.167 84 P CA 0.685 63.773 63.100 -0.019 0.000 0.763 84 P CB 0.277 31.980 31.700 0.005 0.000 0.835 85 K N 0.397 120.701 120.400 -0.160 0.000 2.344 85 K HA 0.151 4.471 4.320 -0.000 0.000 0.260 85 K C 0.840 177.333 176.600 -0.178 0.000 0.988 85 K CA 0.029 56.110 56.287 -0.344 0.000 0.909 85 K CB 0.056 32.279 32.500 -0.462 0.000 0.968 85 K HN 0.131 nan 8.250 nan 0.000 0.505 86 L N 0.838 121.900 121.223 -0.268 0.000 2.331 86 L HA 0.257 4.597 4.340 -0.000 0.000 0.268 86 L C 1.354 178.086 176.870 -0.231 0.000 1.015 86 L CA -0.284 54.367 54.840 -0.315 0.000 0.807 86 L CB 1.204 42.796 42.059 -0.779 0.000 1.293 86 L HN 0.544 nan 8.230 nan 0.000 0.451 87 Q N -1.078 118.660 119.800 -0.103 0.000 2.171 87 Q HA 0.201 4.540 4.340 -0.000 0.000 0.250 87 Q C -0.956 175.263 176.000 0.365 0.000 0.791 87 Q CA -0.120 55.759 55.803 0.126 0.000 0.950 87 Q CB 1.727 30.540 28.738 0.125 0.000 1.151 87 Q HN 0.541 nan 8.270 nan 0.000 0.480 88 H N -0.890 118.280 119.070 0.167 0.000 3.043 88 H HA 0.498 5.053 4.556 -0.000 0.000 0.317 88 H C -2.020 173.483 175.328 0.292 0.000 1.321 88 H CA -0.449 55.828 56.048 0.381 0.000 1.243 88 H CB 1.050 30.950 29.762 0.229 0.000 1.924 88 H HN -0.012 nan 8.280 nan 0.000 0.527 89 I N 2.849 123.425 120.570 0.010 0.000 2.680 89 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 89 I C -1.161 174.904 176.117 -0.087 0.000 1.244 89 I CA -0.660 60.666 61.300 0.042 0.000 1.042 89 I CB 2.141 40.192 38.000 0.085 0.000 1.277 89 I HN 0.562 nan 8.210 nan 0.000 0.423 90 D N 5.747 126.132 120.400 -0.024 0.000 2.210 90 D HA 0.575 5.215 4.640 -0.000 0.000 0.249 90 D C -1.191 174.951 176.300 -0.263 0.000 1.078 90 D CA 0.237 54.310 54.000 0.122 0.000 0.875 90 D CB 1.099 42.097 40.800 0.330 0.000 1.175 90 D HN 0.072 nan 8.370 nan 0.000 0.440 91 F N 0.875 120.810 119.950 -0.026 0.000 2.529 91 F HA 0.446 4.972 4.527 -0.000 0.000 0.320 91 F C -0.379 175.157 175.800 -0.439 0.000 1.118 91 F CA -1.063 56.848 58.000 -0.147 0.000 0.915 91 F CB 1.629 40.562 39.000 -0.112 0.000 1.161 91 F HN 0.007 nan 8.300 nan 0.000 0.445 92 V N 3.237 122.987 119.914 -0.273 0.000 2.409 92 V HA 0.403 4.522 4.120 -0.000 0.000 0.291 92 V C 0.290 176.296 176.094 -0.147 0.000 1.020 92 V CA -1.175 60.895 62.300 -0.382 0.000 0.848 92 V CB 1.560 33.214 31.823 -0.281 0.000 0.990 92 V HN 0.647 nan 8.190 nan 0.000 0.430 93 R N 3.098 123.521 120.500 -0.129 0.000 2.723 93 R HA 0.337 4.677 4.340 -0.000 0.000 0.358 93 R C 0.067 176.341 176.300 -0.044 0.000 0.966 93 R CA 0.628 56.691 56.100 -0.061 0.000 1.022 93 R CB -0.277 29.998 30.300 -0.042 0.000 0.945 93 R HN 0.947 nan 8.270 nan 0.000 0.420 94 A N 0.000 122.799 122.820 -0.035 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 94 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486