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 2qao_1_V 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.191 0.000 1.302 2 F N 1.347 121.276 119.950 -0.035 0.000 2.460 2 F HA -0.100 4.427 4.527 -0.000 0.000 0.328 2 F C 0.413 176.182 175.800 -0.051 0.000 1.081 2 F CA 1.491 59.474 58.000 -0.029 0.000 1.136 2 F CB -1.893 37.061 39.000 -0.076 0.000 1.527 2 F HN 0.759 nan 8.300 nan 0.000 0.806 3 T N 0.592 115.231 114.554 0.143 0.000 2.869 3 T HA 0.742 5.092 4.350 -0.000 0.000 0.295 3 T C 0.155 174.906 174.700 0.085 0.000 0.987 3 T CA -0.692 61.448 62.100 0.067 0.000 1.109 3 T CB 1.775 70.665 68.868 0.037 0.000 0.932 3 T HN 0.376 nan 8.240 nan 0.000 0.518 4 I N 4.106 124.695 120.570 0.032 0.000 2.495 4 I HA 0.224 4.394 4.170 -0.000 0.000 0.277 4 I C -0.132 175.999 176.117 0.023 0.000 1.045 4 I CA -1.098 60.229 61.300 0.044 0.000 1.135 4 I CB 0.946 38.953 38.000 0.011 0.000 1.241 4 I HN 0.734 nan 8.210 nan 0.000 0.469 5 N N 6.426 125.144 118.700 0.031 0.000 2.452 5 N HA 0.554 5.294 4.740 -0.000 0.000 0.266 5 N C -0.651 174.862 175.510 0.005 0.000 1.175 5 N CA -0.203 52.856 53.050 0.014 0.000 0.945 5 N CB 1.877 40.374 38.487 0.016 0.000 1.063 5 N HN 0.600 nan 8.380 nan 0.000 0.472 6 A N 1.445 124.264 122.820 -0.002 0.000 2.557 6 A HA 0.697 5.017 4.320 -0.000 0.000 0.292 6 A C -1.432 176.147 177.584 -0.009 0.000 1.139 6 A CA -0.807 51.221 52.037 -0.014 0.000 0.665 6 A CB 1.539 20.536 19.000 -0.006 0.000 1.285 6 A HN 0.726 nan 8.150 nan 0.000 0.433 7 E N 0.045 120.237 120.200 -0.013 0.000 2.390 7 E HA 0.502 4.852 4.350 -0.000 0.000 0.277 7 E C -1.174 175.426 176.600 0.000 0.000 0.939 7 E CA -0.835 55.562 56.400 -0.005 0.000 0.769 7 E CB 1.228 30.924 29.700 -0.006 0.000 1.251 7 E HN 0.445 nan 8.360 nan 0.000 0.450 8 V N 2.589 122.508 119.914 0.007 0.000 2.617 8 V HA -0.006 4.114 4.120 -0.000 0.000 0.304 8 V C 1.057 177.157 176.094 0.011 0.000 1.040 8 V CA 0.078 62.386 62.300 0.014 0.000 1.149 8 V CB -0.220 31.612 31.823 0.015 0.000 0.914 8 V HN 0.448 nan 8.190 nan 0.000 0.487 9 R N 3.980 124.490 120.500 0.016 0.000 2.640 9 R HA 0.016 4.356 4.340 -0.000 0.000 0.270 9 R C 1.377 177.683 176.300 0.011 0.000 1.024 9 R CA 0.086 56.193 56.100 0.013 0.000 1.085 9 R CB 0.347 30.659 30.300 0.020 0.000 0.963 9 R HN 0.728 nan 8.270 nan 0.000 0.426 10 K N 1.835 122.240 120.400 0.007 0.000 2.137 10 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 10 K C -0.112 176.492 176.600 0.006 0.000 1.052 10 K CA 1.139 57.430 56.287 0.006 0.000 0.961 10 K CB 0.481 32.984 32.500 0.004 0.000 0.741 10 K HN 0.596 nan 8.250 nan 0.000 0.452 11 E N -1.087 119.116 120.200 0.006 0.000 2.419 11 E HA 0.187 4.537 4.350 -0.000 0.000 0.222 11 E C -1.275 175.327 176.600 0.003 0.000 0.826 11 E CA -0.885 55.518 56.400 0.004 0.000 0.903 11 E CB 1.222 30.923 29.700 0.002 0.000 1.838 11 E HN 0.172 nan 8.360 nan 0.000 0.403 12 Q N -0.928 118.871 119.800 -0.002 0.000 2.874 12 Q HA 0.579 4.919 4.340 -0.000 0.000 0.303 12 Q C -0.684 175.307 176.000 -0.015 0.000 0.876 12 Q CA -0.437 55.360 55.803 -0.009 0.000 0.765 12 Q CB 0.971 29.704 28.738 -0.009 0.000 1.478 12 Q HN 0.856 nan 8.270 nan 0.000 0.434 13 G N 0.495 109.280 108.800 -0.026 0.000 2.619 13 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 13 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 13 G C -0.007 174.878 174.900 -0.024 0.000 1.256 13 G CA -0.086 44.998 45.100 -0.026 0.000 0.826 13 G HN 0.912 nan 8.290 nan 0.000 0.619 14 K N -0.049 120.337 120.400 -0.023 0.000 2.089 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 14 K C 2.571 179.165 176.600 -0.010 0.000 1.048 14 K CA 2.984 59.260 56.287 -0.018 0.000 0.926 14 K CB -0.812 31.680 32.500 -0.015 0.000 0.714 14 K HN 0.985 nan 8.250 nan 0.000 0.448 15 G N 0.326 109.121 108.800 -0.008 0.000 2.736 15 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.214 15 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.214 15 G C 1.528 176.427 174.900 -0.001 0.000 1.327 15 G CA 1.466 46.564 45.100 -0.003 0.000 0.818 15 G HN 0.490 nan 8.290 nan 0.000 0.611 16 A N 0.349 123.169 122.820 -0.001 0.000 1.870 16 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 16 A C 2.704 180.291 177.584 0.006 0.000 1.224 16 A CA 3.167 55.205 52.037 0.002 0.000 0.650 16 A CB -1.219 17.781 19.000 0.001 0.000 0.836 16 A HN 0.453 nan 8.150 nan 0.000 0.454 17 S N -0.742 114.960 115.700 0.003 0.000 2.380 17 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 17 S C 2.068 176.681 174.600 0.021 0.000 1.050 17 S CA 2.084 60.291 58.200 0.012 0.000 1.100 17 S CB -0.464 62.733 63.200 -0.005 0.000 0.984 17 S HN 0.605 nan 8.310 nan 0.000 0.434 18 R N 1.272 121.779 120.500 0.012 0.000 2.139 18 R HA 0.001 4.341 4.340 -0.000 0.000 0.243 18 R C 2.304 178.612 176.300 0.013 0.000 1.145 18 R CA 1.433 57.541 56.100 0.014 0.000 0.976 18 R CB -0.262 30.043 30.300 0.008 0.000 0.866 18 R HN 0.388 nan 8.270 nan 0.000 0.449 19 R N -0.438 120.069 120.500 0.011 0.000 2.075 19 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 19 R C 2.270 178.578 176.300 0.013 0.000 1.126 19 R CA 1.580 57.686 56.100 0.009 0.000 0.963 19 R CB -0.441 29.863 30.300 0.007 0.000 0.858 19 R HN 0.212 nan 8.270 nan 0.000 0.435 20 L N 0.436 121.671 121.223 0.020 0.000 2.013 20 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 20 L C 2.534 179.427 176.870 0.038 0.000 1.073 20 L CA 1.572 56.429 54.840 0.028 0.000 0.753 20 L CB -0.606 41.474 42.059 0.036 0.000 0.890 20 L HN 0.170 nan 8.230 nan 0.000 0.432 21 R N 0.271 120.798 120.500 0.046 0.000 2.127 21 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 21 R C 2.389 178.674 176.300 -0.024 0.000 1.134 21 R CA 1.246 57.362 56.100 0.027 0.000 0.975 21 R CB -0.568 29.745 30.300 0.021 0.000 0.865 21 R HN 0.401 nan 8.270 nan 0.000 0.447 22 A N 1.125 123.938 122.820 -0.012 0.000 2.070 22 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 22 A C 1.774 179.348 177.584 -0.016 0.000 1.159 22 A CA 1.586 53.611 52.037 -0.021 0.000 0.656 22 A CB -0.101 18.894 19.000 -0.009 0.000 0.800 22 A HN 0.343 nan 8.150 nan 0.000 0.453 23 A N -1.223 121.596 122.820 -0.001 0.000 2.827 23 A HA 0.486 4.806 4.320 -0.000 0.000 0.300 23 A C 0.677 178.277 177.584 0.028 0.000 1.237 23 A CA 0.356 52.398 52.037 0.010 0.000 0.964 23 A CB -0.441 18.567 19.000 0.012 0.000 1.143 23 A HN 0.468 nan 8.150 nan 0.000 0.554 24 N N 0.038 118.749 118.700 0.018 0.000 2.124 24 N HA -0.257 4.483 4.740 -0.000 0.000 0.216 24 N C 0.028 175.649 175.510 0.185 0.000 0.473 24 N CA 2.306 55.405 53.050 0.081 0.000 4.165 24 N CB -1.371 37.195 38.487 0.133 0.000 0.769 24 N HN 0.637 nan 8.380 nan 0.000 0.240 25 K N 2.012 122.476 120.400 0.107 0.000 2.166 25 K HA -0.018 4.302 4.320 -0.000 0.000 0.258 25 K C -0.360 176.275 176.600 0.058 0.000 1.207 25 K CA 0.391 56.700 56.287 0.035 0.000 1.227 25 K CB -1.203 31.293 32.500 -0.007 0.000 0.872 25 K HN 0.394 nan 8.250 nan 0.000 0.426 26 F N 2.791 122.795 119.950 0.091 0.000 2.394 26 F HA 0.454 4.981 4.527 0.000 0.000 0.340 26 F C -2.121 173.735 175.800 0.094 0.000 1.105 26 F CA -3.450 54.602 58.000 0.086 0.000 1.124 26 F CB 0.237 39.318 39.000 0.134 0.000 1.145 26 F HN 0.285 nan 8.300 nan 0.000 0.505 27 P HA 0.464 nan 4.420 nan 0.000 0.273 27 P C -0.946 176.529 177.300 0.291 0.000 1.250 27 P CA 0.006 63.186 63.100 0.135 0.000 0.793 27 P CB 1.542 33.313 31.700 0.119 0.000 1.011 28 A N -0.037 122.933 122.820 0.250 0.000 2.438 28 A HA 0.696 5.016 4.320 -0.000 0.000 0.301 28 A C -1.525 176.202 177.584 0.238 0.000 1.101 28 A CA -0.424 51.771 52.037 0.262 0.000 0.621 28 A CB 0.311 19.306 19.000 -0.009 0.000 1.350 28 A HN 0.484 nan 8.150 nan 0.000 0.496 29 I N -2.612 118.068 120.570 0.183 0.000 3.102 29 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 29 I C -0.984 175.251 176.117 0.196 0.000 1.246 29 I CA -0.823 60.612 61.300 0.225 0.000 0.979 29 I CB 1.873 40.070 38.000 0.328 0.000 1.267 29 I HN 0.496 nan 8.210 nan 0.000 0.451 30 I N 3.583 124.269 120.570 0.192 0.000 2.583 30 I HA 0.375 4.545 4.170 -0.000 0.000 0.276 30 I C -1.312 174.859 176.117 0.091 0.000 1.089 30 I CA -0.464 60.897 61.300 0.101 0.000 1.103 30 I CB 0.913 38.975 38.000 0.103 0.000 1.209 30 I HN 0.701 nan 8.210 nan 0.000 0.484 31 Y N 3.770 124.121 120.300 0.085 0.000 2.602 31 Y HA 1.002 5.552 4.550 -0.000 0.000 0.330 31 Y C 0.388 176.316 175.900 0.047 0.000 1.114 31 Y CA -1.118 57.017 58.100 0.059 0.000 1.182 31 Y CB 1.507 40.000 38.460 0.056 0.000 1.305 31 Y HN 0.622 nan 8.280 nan 0.000 0.502 32 G N -0.830 108.109 108.800 0.232 0.000 2.381 32 G HA2 0.461 4.421 3.960 -0.000 0.000 0.672 32 G HA3 0.461 4.421 3.960 -0.000 0.000 0.672 32 G C -0.091 174.853 174.900 0.074 0.000 1.324 32 G CA -0.128 45.051 45.100 0.133 0.000 0.975 32 G HN 2.304 nan 8.290 nan 0.000 0.593 33 G N -0.093 108.738 108.800 0.052 0.000 2.574 33 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.286 33 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.286 33 G C 1.085 176.007 174.900 0.038 0.000 1.212 33 G CA 1.525 46.645 45.100 0.033 0.000 0.979 33 G HN 1.439 nan 8.290 nan 0.000 0.557 34 K N 1.310 121.727 120.400 0.028 0.000 2.121 34 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 34 K C 1.054 177.673 176.600 0.032 0.000 1.041 34 K CA 0.885 57.188 56.287 0.027 0.000 0.969 34 K CB -0.078 32.432 32.500 0.018 0.000 0.799 34 K HN 0.773 nan 8.250 nan 0.000 0.456 35 E N 2.153 122.371 120.200 0.030 0.000 2.452 35 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 35 E C -0.356 176.275 176.600 0.051 0.000 0.987 35 E CA -0.514 55.906 56.400 0.033 0.000 0.926 35 E CB 0.433 30.148 29.700 0.026 0.000 0.934 35 E HN 0.167 nan 8.360 nan 0.000 0.452 36 A N 4.085 126.935 122.820 0.050 0.000 2.366 36 A HA 0.234 4.554 4.320 -0.000 0.000 0.250 36 A C -1.978 175.659 177.584 0.088 0.000 1.099 36 A CA -1.127 50.948 52.037 0.064 0.000 0.794 36 A CB -0.470 18.558 19.000 0.047 0.000 1.056 36 A HN 0.487 nan 8.150 nan 0.000 0.499 37 P HA 0.165 nan 4.420 nan 0.000 0.264 37 P C -0.856 176.514 177.300 0.117 0.000 1.179 37 P CA 0.219 63.416 63.100 0.162 0.000 0.763 37 P CB 0.225 32.022 31.700 0.162 0.000 0.806 38 L N 3.236 124.534 121.223 0.125 0.000 2.280 38 L HA 0.633 4.973 4.340 -0.000 0.000 0.287 38 L C -0.516 176.418 176.870 0.107 0.000 1.023 38 L CA -0.709 54.188 54.840 0.094 0.000 0.819 38 L CB 0.747 42.852 42.059 0.076 0.000 1.212 38 L HN 0.360 nan 8.230 nan 0.000 0.420 39 A N 7.525 130.395 122.820 0.083 0.000 2.279 39 A HA 0.665 4.985 4.320 -0.000 0.000 0.306 39 A C -0.296 177.325 177.584 0.061 0.000 1.300 39 A CA -0.511 51.574 52.037 0.080 0.000 0.925 39 A CB -0.335 18.700 19.000 0.058 0.000 1.152 39 A HN 0.708 nan 8.150 nan 0.000 0.544 40 I N -0.156 120.454 120.570 0.066 0.000 3.002 40 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 40 I C -0.502 175.614 176.117 -0.003 0.000 1.087 40 I CA -1.073 60.247 61.300 0.034 0.000 1.017 40 I CB 1.964 39.991 38.000 0.045 0.000 1.226 40 I HN 0.746 nan 8.210 nan 0.000 0.443 41 E N 4.403 124.576 120.200 -0.044 0.000 3.037 41 E HA 0.480 4.830 4.350 -0.000 0.000 0.220 41 E C -0.865 175.628 176.600 -0.179 0.000 1.142 41 E CA -0.707 55.630 56.400 -0.106 0.000 0.888 41 E CB 0.592 30.260 29.700 -0.053 0.000 1.329 41 E HN 0.626 nan 8.360 nan 0.000 0.409 42 L N -0.541 120.494 121.223 -0.315 0.000 2.439 42 L HA 0.347 4.687 4.340 -0.000 0.000 0.269 42 L C 0.708 177.337 176.870 -0.402 0.000 1.179 42 L CA -0.828 53.822 54.840 -0.316 0.000 0.828 42 L CB 0.349 42.237 42.059 -0.283 0.000 1.106 42 L HN 0.364 nan 8.230 nan 0.000 0.467 43 D N -0.024 120.285 120.400 -0.152 0.000 2.400 43 D HA -0.097 4.543 4.640 -0.000 0.000 0.238 43 D C 0.549 176.926 176.300 0.130 0.000 1.157 43 D CA 0.171 54.164 54.000 -0.012 0.000 0.889 43 D CB 0.962 41.782 40.800 0.033 0.000 1.199 43 D HN 0.760 nan 8.370 nan 0.000 0.436 44 H N 2.605 121.802 119.070 0.211 0.000 2.343 44 H HA -0.085 4.471 4.556 -0.000 0.000 0.307 44 H C 1.297 176.756 175.328 0.218 0.000 1.045 44 H CA 1.874 58.170 56.048 0.413 0.000 1.281 44 H CB -0.192 29.735 29.762 0.276 0.000 1.425 44 H HN 0.483 nan 8.280 nan 0.000 0.540 45 D N -0.024 120.448 120.400 0.120 0.000 2.248 45 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 45 D C 1.980 178.266 176.300 -0.023 0.000 1.013 45 D CA 1.608 55.611 54.000 0.004 0.000 0.883 45 D CB 0.025 40.862 40.800 0.062 0.000 0.915 45 D HN 0.187 nan 8.370 nan 0.000 0.448 46 K N 0.114 120.532 120.400 0.030 0.000 1.973 46 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 46 K C 2.185 178.791 176.600 0.011 0.000 1.047 46 K CA 0.540 56.845 56.287 0.030 0.000 0.937 46 K CB -0.872 31.658 32.500 0.051 0.000 0.721 46 K HN 0.029 nan 8.250 nan 0.000 0.440 47 V N 0.985 120.933 119.914 0.057 0.000 2.626 47 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 47 V C 2.158 178.138 176.094 -0.191 0.000 1.067 47 V CA 1.475 63.795 62.300 0.034 0.000 1.081 47 V CB -0.486 31.527 31.823 0.317 0.000 0.686 47 V HN 0.294 nan 8.190 nan 0.000 0.468 48 M N 1.237 120.699 119.600 -0.230 0.000 2.086 48 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 48 M C 1.778 177.919 176.300 -0.266 0.000 1.067 48 M CA 1.876 56.952 55.300 -0.374 0.000 1.116 48 M CB -1.017 31.271 32.600 -0.520 0.000 1.348 48 M HN 0.405 nan 8.290 nan 0.000 0.407 49 N N -1.181 117.414 118.700 -0.174 0.000 2.409 49 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 49 N C 1.636 177.081 175.510 -0.108 0.000 1.032 49 N CA 0.991 53.976 53.050 -0.107 0.000 0.898 49 N CB -0.062 38.398 38.487 -0.044 0.000 0.971 49 N HN 0.441 nan 8.380 nan 0.000 0.441 50 M N 0.858 120.347 119.600 -0.185 0.000 2.099 50 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 50 M C 2.116 178.112 176.300 -0.506 0.000 1.067 50 M CA 1.538 56.725 55.300 -0.188 0.000 1.124 50 M CB -0.206 32.301 32.600 -0.154 0.000 1.353 50 M HN 0.100 nan 8.290 nan 0.000 0.410 51 Q N 0.409 119.611 119.800 -0.998 0.000 2.437 51 Q HA 0.048 4.388 4.340 -0.000 0.000 0.210 51 Q C 1.617 177.573 176.000 -0.073 0.000 0.972 51 Q CA 1.470 56.742 55.803 -0.885 0.000 0.903 51 Q CB -0.824 27.442 28.738 -0.786 0.000 0.967 51 Q HN 0.412 nan 8.270 nan 0.000 0.486 52 A N 0.857 123.620 122.820 -0.095 0.000 2.070 52 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 52 A C 0.779 178.417 177.584 0.089 0.000 1.159 52 A CA 0.720 52.762 52.037 0.008 0.000 0.656 52 A CB -0.135 18.855 19.000 -0.016 0.000 0.800 52 A HN 0.121 nan 8.150 nan 0.000 0.453 53 K N 0.064 120.548 120.400 0.140 0.000 2.227 53 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 53 K C 1.051 177.823 176.600 0.287 0.000 1.041 53 K CA 0.425 56.843 56.287 0.218 0.000 0.905 53 K CB 1.294 33.985 32.500 0.317 0.000 1.068 53 K HN 0.172 nan 8.250 nan 0.000 0.470 54 A N 3.647 126.606 122.820 0.232 0.000 2.148 54 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 54 A C 1.545 179.305 177.584 0.294 0.000 1.161 54 A CA 1.655 53.837 52.037 0.242 0.000 0.662 54 A CB -0.232 18.856 19.000 0.146 0.000 0.799 54 A HN 0.732 nan 8.150 nan 0.000 0.466 55 E N -1.207 119.189 120.200 0.326 0.000 2.152 55 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 55 E C 1.459 178.227 176.600 0.279 0.000 0.983 55 E CA 0.772 57.399 56.400 0.378 0.000 0.818 55 E CB -0.491 29.520 29.700 0.520 0.000 0.758 55 E HN 0.678 nan 8.360 nan 0.000 0.467 56 F N -0.035 119.826 119.950 -0.148 0.000 2.236 56 F HA -0.221 4.306 4.527 -0.000 0.000 0.302 56 F C 0.584 176.043 175.800 -0.568 0.000 1.073 56 F CA 1.211 58.740 58.000 -0.785 0.000 1.336 56 F CB 0.099 38.628 39.000 -0.786 0.000 1.040 56 F HN 0.041 nan 8.300 nan 0.000 0.507 57 Y N -1.013 119.307 120.300 0.033 0.000 2.774 57 Y HA 0.301 4.851 4.550 0.000 0.000 0.305 57 Y C 1.049 176.951 175.900 0.004 0.000 1.067 57 Y CA -0.043 58.065 58.100 0.013 0.000 1.304 57 Y CB 0.093 38.603 38.460 0.083 0.000 1.209 57 Y HN -0.053 nan 8.280 nan 0.000 0.543 58 S N -2.044 113.705 115.700 0.081 0.000 3.050 58 S HA -0.000 4.470 4.470 -0.000 0.000 0.261 58 S C 0.132 174.757 174.600 0.042 0.000 1.057 58 S CA -0.405 57.843 58.200 0.079 0.000 1.012 58 S CB 0.852 64.121 63.200 0.115 0.000 0.919 58 S HN 0.291 nan 8.310 nan 0.000 0.429 59 E N 2.283 122.520 120.200 0.061 0.000 2.283 59 E HA 0.330 4.680 4.350 -0.000 0.000 0.267 59 E C -0.693 175.892 176.600 -0.024 0.000 1.045 59 E CA -0.257 56.183 56.400 0.066 0.000 0.884 59 E CB 1.429 31.246 29.700 0.194 0.000 1.106 59 E HN 0.042 nan 8.360 nan 0.000 0.408 60 V N 5.753 125.647 119.914 -0.032 0.000 2.324 60 V HA 0.031 4.151 4.120 -0.000 0.000 0.244 60 V C 0.788 176.810 176.094 -0.119 0.000 1.144 60 V CA 0.064 62.306 62.300 -0.097 0.000 1.158 60 V CB -1.235 30.543 31.823 -0.075 0.000 1.254 60 V HN 0.477 nan 8.190 nan 0.000 0.492 61 L N 3.755 124.828 121.223 -0.249 0.000 2.477 61 L HA 0.196 4.536 4.340 -0.000 0.000 0.289 61 L C 0.835 177.552 176.870 -0.256 0.000 1.279 61 L CA 0.577 55.238 54.840 -0.298 0.000 0.825 61 L CB -0.084 41.546 42.059 -0.715 0.000 1.085 61 L HN 0.723 nan 8.230 nan 0.000 0.548 62 T N -0.911 113.530 114.554 -0.189 0.000 2.965 62 T HA 0.641 4.991 4.350 -0.000 0.000 0.306 62 T C -0.761 173.846 174.700 -0.155 0.000 0.991 62 T CA -0.670 61.335 62.100 -0.160 0.000 1.001 62 T CB 0.706 69.528 68.868 -0.076 0.000 0.984 62 T HN 0.237 nan 8.240 nan 0.000 0.446 63 I N 3.613 124.064 120.570 -0.199 0.000 2.321 63 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 63 I C -0.009 176.064 176.117 -0.072 0.000 0.998 63 I CA -0.863 60.356 61.300 -0.136 0.000 1.227 63 I CB 1.753 39.653 38.000 -0.166 0.000 1.368 63 I HN 0.480 nan 8.210 nan 0.000 0.466 64 V N 7.226 127.118 119.914 -0.038 0.000 2.383 64 V HA 0.565 4.684 4.120 -0.000 0.000 0.275 64 V C -0.123 175.962 176.094 -0.014 0.000 1.036 64 V CA -0.621 61.665 62.300 -0.024 0.000 0.889 64 V CB 1.225 33.039 31.823 -0.015 0.000 0.985 64 V HN 0.540 nan 8.190 nan 0.000 0.459 65 V N 0.828 120.735 119.914 -0.013 0.000 2.612 65 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 65 V C -0.158 175.933 176.094 -0.004 0.000 1.059 65 V CA -0.796 61.501 62.300 -0.005 0.000 0.886 65 V CB 1.500 33.323 31.823 0.000 0.000 1.007 65 V HN 0.780 nan 8.190 nan 0.000 0.426 66 D N 2.989 123.388 120.400 -0.002 0.000 2.809 66 D HA -0.135 4.505 4.640 -0.000 0.000 0.234 66 D C 1.363 177.661 176.300 -0.003 0.000 1.111 66 D CA 2.218 56.217 54.000 -0.002 0.000 0.726 66 D CB -1.116 39.684 40.800 -0.000 0.000 1.089 66 D HN 2.105 nan 8.370 nan 0.000 0.436 67 G N -0.509 108.288 108.800 -0.005 0.000 2.377 67 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.250 67 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.250 67 G C 0.539 175.434 174.900 -0.008 0.000 1.039 67 G CA 1.340 46.437 45.100 -0.006 0.000 0.625 67 G HN 0.672 nan 8.290 nan 0.000 0.526 68 K N 0.604 120.998 120.400 -0.009 0.000 2.502 68 K HA 0.808 5.128 4.320 -0.000 0.000 0.252 68 K C 0.174 176.763 176.600 -0.019 0.000 1.043 68 K CA -0.341 55.938 56.287 -0.013 0.000 0.999 68 K CB 1.297 33.790 32.500 -0.011 0.000 1.343 68 K HN 0.470 nan 8.250 nan 0.000 0.513 69 E N -0.233 119.952 120.200 -0.025 0.000 2.449 69 E HA 0.156 4.506 4.350 -0.000 0.000 0.278 69 E C 0.029 176.603 176.600 -0.044 0.000 1.059 69 E CA -0.721 55.657 56.400 -0.037 0.000 0.854 69 E CB 0.621 30.296 29.700 -0.042 0.000 1.465 69 E HN 0.568 nan 8.360 nan 0.000 0.462 70 I N -2.735 117.796 120.570 -0.066 0.000 4.706 70 I HA 0.331 4.501 4.170 -0.000 0.000 0.321 70 I C -0.374 175.687 176.117 -0.093 0.000 1.249 70 I CA 0.054 61.311 61.300 -0.070 0.000 1.321 70 I CB -0.832 37.125 38.000 -0.071 0.000 1.342 70 I HN 0.646 nan 8.210 nan 0.000 0.463 71 K N 2.887 123.211 120.400 -0.127 0.000 6.402 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.650 71 K C -0.426 176.074 176.600 -0.165 0.000 1.670 71 K CA 0.726 56.926 56.287 -0.144 0.000 1.619 71 K CB -1.270 31.173 32.500 -0.095 0.000 1.825 71 K HN 0.543 nan 8.250 nan 0.000 0.338 72 V N -1.531 118.232 119.914 -0.251 0.000 3.182 72 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 72 V C -0.125 175.787 176.094 -0.304 0.000 1.240 72 V CA -1.298 60.858 62.300 -0.239 0.000 1.063 72 V CB 2.145 33.833 31.823 -0.225 0.000 1.076 72 V HN 0.463 nan 8.190 nan 0.000 0.446 73 K N 0.796 121.069 120.400 -0.213 0.000 2.098 73 K HA 0.803 5.123 4.320 -0.000 0.000 0.244 73 K C -0.163 176.363 176.600 -0.124 0.000 1.014 73 K CA -0.090 56.080 56.287 -0.195 0.000 0.917 73 K CB 1.686 34.121 32.500 -0.107 0.000 1.072 73 K HN 1.103 nan 8.250 nan 0.000 0.477 74 A N 1.321 124.090 122.820 -0.084 0.000 2.290 74 A HA 0.143 4.463 4.320 -0.000 0.000 0.310 74 A C 0.417 178.048 177.584 0.078 0.000 1.202 74 A CA -0.416 51.686 52.037 0.109 0.000 0.837 74 A CB 1.193 20.186 19.000 -0.011 0.000 1.139 74 A HN 0.644 nan 8.150 nan 0.000 0.509 75 Q N 0.525 120.366 119.800 0.070 0.000 2.103 75 Q HA 0.080 4.420 4.340 -0.000 0.000 0.193 75 Q C 0.039 176.092 176.000 0.089 0.000 0.986 75 Q CA 1.245 57.085 55.803 0.061 0.000 0.834 75 Q CB 0.030 28.796 28.738 0.047 0.000 0.915 75 Q HN 0.910 nan 8.270 nan 0.000 0.483 76 D N -1.461 118.975 120.400 0.059 0.000 2.723 76 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 76 D C -1.457 174.866 176.300 0.039 0.000 1.134 76 D CA -0.799 53.238 54.000 0.062 0.000 1.099 76 D CB 1.811 42.641 40.800 0.051 0.000 1.287 76 D HN -0.068 nan 8.370 nan 0.000 0.634 77 V N 0.399 120.327 119.914 0.024 0.000 2.851 77 V HA 0.313 4.433 4.120 -0.000 0.000 0.290 77 V C -2.077 174.011 176.094 -0.010 0.000 1.330 77 V CA -0.434 61.867 62.300 0.001 0.000 0.944 77 V CB 1.737 33.625 31.823 0.109 0.000 1.090 77 V HN 0.537 nan 8.190 nan 0.000 0.436 78 Q N 6.341 126.125 119.800 -0.028 0.000 2.509 78 Q HA 0.473 4.813 4.340 -0.000 0.000 0.236 78 Q C 0.163 176.148 176.000 -0.024 0.000 1.073 78 Q CA -0.621 55.185 55.803 0.005 0.000 0.867 78 Q CB 1.061 29.845 28.738 0.077 0.000 1.181 78 Q HN 0.799 nan 8.270 nan 0.000 0.526 79 R N 0.149 120.631 120.500 -0.029 0.000 2.652 79 R HA 0.294 4.634 4.340 -0.000 0.000 0.272 79 R C -0.115 176.182 176.300 -0.005 0.000 1.162 79 R CA -0.708 55.376 56.100 -0.026 0.000 1.199 79 R CB 0.388 30.675 30.300 -0.022 0.000 1.166 79 R HN 0.418 nan 8.270 nan 0.000 0.597 80 H N 0.077 119.100 119.070 -0.078 0.000 2.582 80 H HA 0.125 4.681 4.556 -0.000 0.000 0.345 80 H C -1.638 173.653 175.328 -0.061 0.000 1.104 80 H CA -1.377 54.611 56.048 -0.100 0.000 1.390 80 H CB 1.285 30.942 29.762 -0.174 0.000 1.461 80 H HN 0.341 nan 8.280 nan 0.000 0.551 81 P HA -0.163 nan 4.420 nan 0.000 0.217 81 P C -0.644 176.822 177.300 0.277 0.000 1.148 81 P CA 1.750 64.835 63.100 -0.023 0.000 0.828 81 P CB 0.081 31.767 31.700 -0.023 0.000 0.783 82 Y N -5.604 114.865 120.300 0.282 0.000 3.022 82 Y HA 0.489 5.039 4.550 0.000 0.000 0.275 82 Y C -0.333 175.668 175.900 0.168 0.000 1.071 82 Y CA -0.898 57.319 58.100 0.195 0.000 1.276 82 Y CB -0.162 38.369 38.460 0.118 0.000 1.325 82 Y HN -0.349 nan 8.280 nan 0.000 0.594 83 K N 2.176 122.544 120.400 -0.052 0.000 2.345 83 K HA 0.454 4.774 4.320 -0.000 0.000 0.255 83 K C -2.929 173.591 176.600 -0.134 0.000 0.934 83 K CA -2.172 53.926 56.287 -0.316 0.000 0.801 83 K CB 1.950 33.880 32.500 -0.950 0.000 1.137 83 K HN -0.204 nan 8.250 nan 0.000 0.424 84 P HA -0.104 nan 4.420 nan 0.000 0.240 84 P C -1.307 175.978 177.300 -0.024 0.000 1.594 84 P CA 0.615 63.691 63.100 -0.040 0.000 1.184 84 P CB -0.251 31.430 31.700 -0.031 0.000 1.915 85 K N 0.049 120.444 120.400 -0.008 0.000 2.580 85 K HA 0.561 4.881 4.320 -0.000 0.000 0.288 85 K C -1.445 175.169 176.600 0.023 0.000 1.041 85 K CA -1.076 55.258 56.287 0.078 0.000 0.855 85 K CB 0.740 33.333 32.500 0.154 0.000 1.543 85 K HN -0.077 nan 8.250 nan 0.000 0.388 86 L N -0.085 121.173 121.223 0.058 0.000 2.271 86 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 86 L C 0.557 177.305 176.870 -0.203 0.000 1.013 86 L CA -0.667 54.053 54.840 -0.201 0.000 0.820 86 L CB 1.847 43.553 42.059 -0.588 0.000 1.352 86 L HN 0.827 nan 8.230 nan 0.000 0.443 87 Q N -1.179 118.511 119.800 -0.183 0.000 2.570 87 Q HA 0.156 4.496 4.340 -0.000 0.000 0.222 87 Q C -0.707 175.402 176.000 0.182 0.000 0.769 87 Q CA -0.120 55.683 55.803 -0.000 0.000 0.934 87 Q CB 1.388 30.150 28.738 0.040 0.000 1.309 87 Q HN 0.591 nan 8.270 nan 0.000 0.565 88 H N 0.417 119.502 119.070 0.024 0.000 3.149 88 H HA 0.444 5.000 4.556 -0.000 0.000 0.334 88 H C -1.782 173.568 175.328 0.036 0.000 1.000 88 H CA -1.088 55.023 56.048 0.106 0.000 1.415 88 H CB 0.740 30.545 29.762 0.073 0.000 1.819 88 H HN 0.158 nan 8.280 nan 0.000 0.486 89 I N 1.165 121.484 120.570 -0.418 0.000 2.530 89 I HA 0.522 4.692 4.170 -0.000 0.000 0.297 89 I C -0.732 174.946 176.117 -0.731 0.000 1.011 89 I CA -0.732 60.274 61.300 -0.490 0.000 1.107 89 I CB 1.866 39.668 38.000 -0.329 0.000 1.285 89 I HN 0.383 nan 8.210 nan 0.000 0.436 90 D N 5.425 125.530 120.400 -0.493 0.000 2.198 90 D HA 0.468 5.108 4.640 -0.000 0.000 0.245 90 D C -1.151 174.981 176.300 -0.280 0.000 1.079 90 D CA 0.435 54.262 54.000 -0.288 0.000 0.854 90 D CB 0.908 41.716 40.800 0.013 0.000 1.148 90 D HN 0.430 nan 8.370 nan 0.000 0.456 91 F N 1.484 121.327 119.950 -0.177 0.000 2.427 91 F HA 0.316 4.843 4.527 -0.000 0.000 0.348 91 F C 0.084 175.615 175.800 -0.448 0.000 1.125 91 F CA -1.305 56.549 58.000 -0.244 0.000 0.989 91 F CB 1.639 40.540 39.000 -0.165 0.000 1.165 91 F HN 0.037 nan 8.300 nan 0.000 0.442 92 V N 6.052 125.842 119.914 -0.207 0.000 2.439 92 V HA 0.431 4.551 4.120 -0.000 0.000 0.282 92 V C 0.237 176.213 176.094 -0.197 0.000 1.039 92 V CA -0.770 61.312 62.300 -0.364 0.000 0.913 92 V CB 0.875 32.561 31.823 -0.228 0.000 0.983 92 V HN 0.610 nan 8.190 nan 0.000 0.460 93 R N 4.784 125.181 120.500 -0.172 0.000 2.537 93 R HA 0.162 4.502 4.340 -0.000 0.000 0.281 93 R C 0.679 176.932 176.300 -0.079 0.000 0.988 93 R CA 0.718 56.760 56.100 -0.096 0.000 1.077 93 R CB 0.174 30.447 30.300 -0.046 0.000 0.932 93 R HN 0.970 nan 8.270 nan 0.000 0.409 94 A N 0.000 122.771 122.820 -0.082 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 94 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486