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 1dcp_1_B DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.315 175.328 -0.021 0.000 0.993 6 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 6 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 7 R N 1.622 122.152 120.500 0.050 0.000 2.561 7 R HA 0.352 4.692 4.340 0.000 0.000 0.297 7 R C -0.771 175.533 176.300 0.005 0.000 0.969 7 R CA -0.818 55.302 56.100 0.034 0.000 0.879 7 R CB 1.330 31.654 30.300 0.039 0.000 1.178 7 R HN 0.068 nan 8.270 nan 0.000 0.445 8 L N 4.217 125.442 121.223 0.004 0.000 2.698 8 L HA -0.014 4.326 4.340 0.000 0.000 0.272 8 L C 0.490 177.358 176.870 -0.003 0.000 1.154 8 L CA 0.663 55.500 54.840 -0.004 0.000 0.964 8 L CB 0.127 42.183 42.059 -0.005 0.000 1.272 8 L HN 0.667 nan 8.230 nan 0.000 0.483 9 S N 2.225 117.919 115.700 -0.009 0.000 2.499 9 S HA 0.381 4.851 4.470 0.000 0.000 0.279 9 S C 1.198 175.794 174.600 -0.007 0.000 1.219 9 S CA -0.291 57.904 58.200 -0.008 0.000 1.062 9 S CB 1.940 65.132 63.200 -0.013 0.000 0.978 9 S HN 0.667 nan 8.310 nan 0.000 0.489 10 A N 2.537 125.355 122.820 -0.002 0.000 2.009 10 A HA -0.256 4.064 4.320 0.000 0.000 0.222 10 A C 2.121 179.703 177.584 -0.003 0.000 1.175 10 A CA 2.112 54.149 52.037 -0.000 0.000 0.651 10 A CB -1.128 17.873 19.000 0.003 0.000 0.815 10 A HN 1.052 nan 8.150 nan 0.000 0.459 11 E N 0.106 120.302 120.200 -0.007 0.000 2.070 11 E HA -0.292 4.058 4.350 0.000 0.000 0.197 11 E C 1.786 178.380 176.600 -0.011 0.000 1.004 11 E CA 1.768 58.162 56.400 -0.009 0.000 0.805 11 E CB -0.316 29.377 29.700 -0.012 0.000 0.744 11 E HN 0.768 nan 8.360 nan 0.000 0.451 12 E N 0.369 120.560 120.200 -0.015 0.000 2.017 12 E HA -0.154 4.196 4.350 0.000 0.000 0.193 12 E C 2.460 179.050 176.600 -0.016 0.000 0.997 12 E CA 1.304 57.692 56.400 -0.020 0.000 0.804 12 E CB -0.095 29.589 29.700 -0.026 0.000 0.757 12 E HN 0.249 nan 8.360 nan 0.000 0.448 13 R N 0.902 121.396 120.500 -0.010 0.000 2.112 13 R HA -0.199 4.142 4.340 0.000 0.000 0.242 13 R C 2.121 178.420 176.300 -0.001 0.000 1.137 13 R CA 1.604 57.702 56.100 -0.003 0.000 0.944 13 R CB -0.613 29.690 30.300 0.004 0.000 0.857 13 R HN 0.206 nan 8.270 nan 0.000 0.435 14 D N 0.306 120.706 120.400 -0.001 0.000 2.221 14 D HA -0.163 4.477 4.640 0.000 0.000 0.204 14 D C 2.118 178.416 176.300 -0.002 0.000 0.982 14 D CA 1.937 55.937 54.000 0.001 0.000 0.857 14 D CB 0.187 40.987 40.800 0.001 0.000 0.934 14 D HN 0.461 nan 8.370 nan 0.000 0.475 15 Q N -0.571 119.225 119.800 -0.007 0.000 2.373 15 Q HA 0.251 4.591 4.340 0.000 0.000 0.210 15 Q C 2.432 178.424 176.000 -0.013 0.000 0.913 15 Q CA 0.361 56.158 55.803 -0.010 0.000 0.911 15 Q CB -0.375 28.355 28.738 -0.013 0.000 1.040 15 Q HN 0.381 nan 8.270 nan 0.000 0.521 16 L N -0.220 120.993 121.223 -0.018 0.000 2.116 16 L HA 0.062 4.403 4.340 0.000 0.000 0.200 16 L C 2.610 179.465 176.870 -0.025 0.000 1.084 16 L CA 0.530 55.354 54.840 -0.027 0.000 0.766 16 L CB -0.568 41.469 42.059 -0.036 0.000 0.930 16 L HN 0.274 nan 8.230 nan 0.000 0.453 17 L N 0.251 121.465 121.223 -0.015 0.000 2.064 17 L HA -0.216 4.125 4.340 0.000 0.000 0.216 17 L C -0.053 176.826 176.870 0.015 0.000 1.077 17 L CA 1.833 56.674 54.840 0.001 0.000 0.766 17 L CB -2.294 39.777 42.059 0.020 0.000 0.890 17 L HN 0.258 nan 8.230 nan 0.000 0.435 18 P HA -0.219 nan 4.420 nan 0.000 0.216 18 P C 1.060 178.377 177.300 0.028 0.000 1.167 18 P CA 1.703 64.816 63.100 0.021 0.000 0.914 18 P CB -0.299 31.409 31.700 0.013 0.000 0.793 19 N N -0.729 117.982 118.700 0.017 0.000 2.289 19 N HA -0.073 4.667 4.740 0.000 0.000 0.184 19 N C 1.851 177.391 175.510 0.051 0.000 1.016 19 N CA 0.929 53.994 53.050 0.024 0.000 0.872 19 N CB -0.370 38.123 38.487 0.010 0.000 0.973 19 N HN 0.251 nan 8.380 nan 0.000 0.433 20 L N 0.518 121.767 121.223 0.044 0.000 2.049 20 L HA -0.031 4.309 4.340 0.000 0.000 0.203 20 L C 2.590 179.607 176.870 0.244 0.000 1.074 20 L CA 0.678 55.581 54.840 0.104 0.000 0.749 20 L CB -0.372 41.627 42.059 -0.099 0.000 0.907 20 L HN -0.046 nan 8.230 nan 0.000 0.439 21 R N 0.544 121.142 120.500 0.164 0.000 2.119 21 R HA -0.224 4.117 4.340 0.000 0.000 0.246 21 R C 2.265 178.618 176.300 0.089 0.000 1.146 21 R CA 1.831 58.011 56.100 0.134 0.000 0.962 21 R CB -0.672 29.679 30.300 0.085 0.000 0.863 21 R HN 0.413 nan 8.270 nan 0.000 0.442 22 A N -0.482 122.381 122.820 0.073 0.000 2.019 22 A HA -0.108 4.212 4.320 0.000 0.000 0.219 22 A C 1.898 179.504 177.584 0.038 0.000 1.164 22 A CA 1.706 53.769 52.037 0.044 0.000 0.644 22 A CB -0.340 18.683 19.000 0.038 0.000 0.805 22 A HN 0.284 nan 8.150 nan 0.000 0.449 23 V N -5.131 114.831 119.914 0.080 0.000 3.621 23 V HA 0.614 4.734 4.120 0.000 0.000 0.285 23 V C 1.225 177.295 176.094 -0.040 0.000 1.346 23 V CA 0.760 63.087 62.300 0.045 0.000 1.104 23 V CB -0.334 31.547 31.823 0.097 0.000 0.913 23 V HN 1.139 nan 8.190 nan 0.000 0.432 24 G N -1.402 107.380 108.800 -0.030 0.000 2.485 24 G HA2 -0.164 3.796 3.960 0.000 0.000 0.181 24 G HA3 -0.164 3.796 3.960 0.000 0.000 0.181 24 G C -0.339 174.424 174.900 -0.227 0.000 0.999 24 G CA -0.396 44.577 45.100 -0.212 0.000 0.721 24 G HN 0.414 nan 8.290 nan 0.000 0.486 25 W N 1.149 122.398 121.300 -0.086 0.000 2.150 25 W HA 0.667 5.327 4.660 0.000 0.000 0.341 25 W C 0.562 177.079 176.519 -0.003 0.000 1.276 25 W CA 0.188 57.507 57.345 -0.043 0.000 1.238 25 W CB 0.402 29.870 29.460 0.013 0.000 1.128 25 W HN 0.162 nan 8.180 nan 0.000 0.581 26 N N 0.495 119.354 118.700 0.265 0.000 2.308 26 N HA 0.188 4.928 4.740 0.000 0.000 0.283 26 N C -1.484 174.173 175.510 0.245 0.000 1.105 26 N CA -0.959 52.214 53.050 0.205 0.000 0.840 26 N CB 1.885 40.457 38.487 0.141 0.000 1.633 26 N HN 0.366 nan 8.380 nan 0.000 0.476 27 E N 1.244 121.548 120.200 0.173 0.000 2.343 27 E HA 0.350 4.701 4.350 0.000 0.000 0.269 27 E C -0.474 176.196 176.600 0.116 0.000 1.047 27 E CA -0.293 56.194 56.400 0.146 0.000 0.874 27 E CB 1.304 31.064 29.700 0.099 0.000 1.033 27 E HN 0.267 nan 8.360 nan 0.000 0.409 28 L N 1.354 122.635 121.223 0.098 0.000 2.400 28 L HA 0.341 4.681 4.340 0.000 0.000 0.264 28 L C 0.457 177.347 176.870 0.033 0.000 1.061 28 L CA -0.639 54.230 54.840 0.049 0.000 0.799 28 L CB 0.832 42.905 42.059 0.024 0.000 1.240 28 L HN 0.466 nan 8.230 nan 0.000 0.461 29 E N 0.035 120.242 120.200 0.012 0.000 2.227 29 E HA 0.273 4.623 4.350 0.000 0.000 0.282 29 E C 0.458 177.063 176.600 0.008 0.000 1.015 29 E CA 0.436 56.842 56.400 0.010 0.000 0.823 29 E CB 1.174 30.875 29.700 0.002 0.000 1.081 29 E HN 0.799 nan 8.360 nan 0.000 0.396 30 G N 3.987 112.794 108.800 0.012 0.000 2.166 30 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 30 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 30 G C 0.289 175.198 174.900 0.014 0.000 0.986 30 G CA 0.818 45.925 45.100 0.012 0.000 0.683 30 G HN 0.509 nan 8.290 nan 0.000 0.527 31 R N -0.286 120.225 120.500 0.018 0.000 2.522 31 R HA 0.355 4.695 4.340 0.000 0.000 0.273 31 R C -1.981 174.336 176.300 0.028 0.000 1.133 31 R CA -0.766 55.346 56.100 0.020 0.000 0.969 31 R CB 0.995 31.308 30.300 0.022 0.000 1.235 31 R HN 0.056 nan 8.270 nan 0.000 0.433 32 D N 2.884 123.298 120.400 0.023 0.000 2.435 32 D HA 0.485 5.125 4.640 0.000 0.000 0.230 32 D C -1.302 175.021 176.300 0.039 0.000 1.215 32 D CA 0.508 54.526 54.000 0.030 0.000 0.947 32 D CB 0.894 41.707 40.800 0.021 0.000 1.048 32 D HN 0.647 nan 8.370 nan 0.000 0.512 33 A N 2.532 125.395 122.820 0.071 0.000 2.608 33 A HA 0.612 4.932 4.320 0.000 0.000 0.292 33 A C -1.148 176.542 177.584 0.176 0.000 1.066 33 A CA -0.861 51.241 52.037 0.108 0.000 0.676 33 A CB 0.642 19.704 19.000 0.103 0.000 1.277 33 A HN 0.417 nan 8.150 nan 0.000 0.413 34 I N -1.392 119.329 120.570 0.251 0.000 2.648 34 I HA 0.954 5.125 4.170 0.000 0.000 0.304 34 I C -0.589 175.886 176.117 0.597 0.000 1.009 34 I CA -0.805 60.734 61.300 0.398 0.000 1.114 34 I CB 1.573 39.814 38.000 0.401 0.000 1.293 34 I HN 0.678 nan 8.210 nan 0.000 0.449 35 F N 3.148 123.320 119.950 0.370 0.000 2.613 35 F HA 0.816 5.343 4.527 0.000 0.000 0.314 35 F C -1.040 174.653 175.800 -0.179 0.000 1.075 35 F CA -0.771 57.335 58.000 0.177 0.000 0.945 35 F CB 1.845 40.894 39.000 0.082 0.000 1.310 35 F HN 0.790 nan 8.300 nan 0.000 0.467 36 K N 3.207 122.795 120.400 -1.354 0.000 2.610 36 K HA 0.338 4.658 4.320 0.000 0.000 0.267 36 K C -2.171 173.567 176.600 -1.437 0.000 0.943 36 K CA -0.685 54.615 56.287 -1.644 0.000 0.862 36 K CB 1.646 32.823 32.500 -2.206 0.000 1.376 36 K HN 0.780 nan 8.250 nan 0.000 0.412 37 Q N 3.451 122.465 119.800 -1.311 0.000 2.293 37 Q HA 0.522 4.862 4.340 0.000 0.000 0.261 37 Q C -1.742 173.846 176.000 -0.686 0.000 0.960 37 Q CA -0.253 55.026 55.803 -0.873 0.000 0.882 37 Q CB 0.898 29.136 28.738 -0.833 0.000 1.275 37 Q HN 0.360 nan 8.270 nan 0.000 0.445 38 F N 2.068 121.855 119.950 -0.272 0.000 2.522 38 F HA 0.445 4.972 4.527 -0.000 0.000 0.324 38 F C -0.123 175.489 175.800 -0.313 0.000 1.077 38 F CA -0.754 57.014 58.000 -0.387 0.000 0.944 38 F CB 1.942 40.652 39.000 -0.483 0.000 1.175 38 F HN 0.690 nan 8.300 nan 0.000 0.468 39 H N 3.856 122.631 119.070 -0.491 0.000 3.108 39 H HA 0.357 4.913 4.556 0.000 0.000 0.301 39 H C -1.504 173.534 175.328 -0.483 0.000 1.139 39 H CA -1.039 54.816 56.048 -0.323 0.000 1.552 39 H CB 0.185 29.847 29.762 -0.167 0.000 1.663 39 H HN 0.431 nan 8.280 nan 0.000 0.517 40 F N 2.303 122.270 119.950 0.027 0.000 2.348 40 F HA 0.230 4.757 4.527 0.000 0.000 0.308 40 F C 2.084 177.902 175.800 0.031 0.000 1.175 40 F CA -0.560 57.441 58.000 0.003 0.000 1.080 40 F CB 0.882 39.819 39.000 -0.106 0.000 1.341 40 F HN 0.375 nan 8.300 nan 0.000 0.518 41 K N -0.612 119.935 120.400 0.244 0.000 2.228 41 K HA -0.029 4.291 4.320 0.000 0.000 0.202 41 K C -0.579 176.070 176.600 0.082 0.000 1.051 41 K CA 1.246 57.629 56.287 0.160 0.000 0.960 41 K CB 0.012 32.590 32.500 0.131 0.000 0.743 41 K HN 0.786 nan 8.250 nan 0.000 0.458 42 D N -2.828 117.567 120.400 -0.008 0.000 2.768 42 D HA -0.045 4.595 4.640 0.000 0.000 0.327 42 D C 0.137 176.243 176.300 -0.322 0.000 1.302 42 D CA -0.743 53.114 54.000 -0.238 0.000 0.897 42 D CB -0.318 40.451 40.800 -0.052 0.000 1.420 42 D HN -0.104 nan 8.370 nan 0.000 0.494 43 F N 0.642 120.229 119.950 -0.605 0.000 2.234 43 F HA 0.065 4.592 4.527 0.000 0.000 0.296 43 F C 1.877 177.581 175.800 -0.160 0.000 1.089 43 F CA 1.527 59.292 58.000 -0.392 0.000 1.343 43 F CB -0.217 38.588 39.000 -0.324 0.000 1.040 43 F HN 0.447 nan 8.300 nan 0.000 0.498 44 N N 0.570 119.183 118.700 -0.145 0.000 2.061 44 N HA -0.235 4.505 4.740 0.000 0.000 0.193 44 N C 2.064 177.433 175.510 -0.234 0.000 1.030 44 N CA 1.562 54.517 53.050 -0.159 0.000 0.856 44 N CB -0.095 38.372 38.487 -0.034 0.000 1.023 44 N HN 0.334 nan 8.380 nan 0.000 0.424 45 R N 0.334 120.697 120.500 -0.229 0.000 2.062 45 R HA 0.029 4.369 4.340 0.000 0.000 0.229 45 R C 2.421 178.368 176.300 -0.588 0.000 1.128 45 R CA 1.234 57.151 56.100 -0.305 0.000 0.960 45 R CB -0.341 29.849 30.300 -0.183 0.000 0.855 45 R HN 0.215 nan 8.270 nan 0.000 0.432 46 A N 0.604 123.072 122.820 -0.587 0.000 1.883 46 A HA -0.221 4.099 4.320 0.000 0.000 0.217 46 A C 1.972 179.302 177.584 -0.423 0.000 1.186 46 A CA 1.346 53.007 52.037 -0.626 0.000 0.624 46 A CB -0.674 18.203 19.000 -0.205 0.000 0.822 46 A HN 0.315 nan 8.150 nan 0.000 0.444 47 F N 0.744 120.270 119.950 -0.706 0.000 2.084 47 F HA 0.032 4.559 4.527 0.000 0.000 0.296 47 F C 2.517 178.091 175.800 -0.377 0.000 1.111 47 F CA 1.353 58.970 58.000 -0.638 0.000 1.224 47 F CB -0.909 37.521 39.000 -0.950 0.000 0.991 47 F HN 0.229 nan 8.300 nan 0.000 0.471 48 G N -0.406 108.215 108.800 -0.298 0.000 2.505 48 G HA2 -0.388 3.572 3.960 0.000 0.000 0.220 48 G HA3 -0.388 3.572 3.960 0.000 0.000 0.220 48 G C 1.720 176.465 174.900 -0.259 0.000 1.145 48 G CA 1.067 46.022 45.100 -0.242 0.000 0.761 48 G HN 0.468 nan 8.290 nan 0.000 0.571 49 F N 1.088 120.749 119.950 -0.482 0.000 2.134 49 F HA 0.018 4.545 4.527 0.000 0.000 0.299 49 F C 2.665 178.292 175.800 -0.287 0.000 1.097 49 F CA 1.688 59.434 58.000 -0.424 0.000 1.264 49 F CB -0.087 38.473 39.000 -0.733 0.000 1.001 49 F HN 0.105 nan 8.300 nan 0.000 0.479 50 M N -0.351 118.922 119.600 -0.545 0.000 2.254 50 M HA -0.137 4.343 4.480 0.000 0.000 0.265 50 M C 1.959 178.011 176.300 -0.414 0.000 1.066 50 M CA 1.721 56.692 55.300 -0.549 0.000 1.123 50 M CB -0.770 31.334 32.600 -0.827 0.000 1.388 50 M HN 0.083 nan 8.290 nan 0.000 0.425 51 T N 0.806 115.013 114.554 -0.579 0.000 2.622 51 T HA -0.123 4.227 4.350 0.000 0.000 0.266 51 T C 1.829 176.407 174.700 -0.204 0.000 1.047 51 T CA 1.366 63.228 62.100 -0.396 0.000 1.159 51 T CB -0.303 68.341 68.868 -0.373 0.000 0.863 51 T HN 0.403 nan 8.240 nan 0.000 0.422 52 R N 0.563 120.953 120.500 -0.184 0.000 2.105 52 R HA -0.058 4.282 4.340 0.000 0.000 0.239 52 R C 2.468 178.745 176.300 -0.039 0.000 1.135 52 R CA 1.096 57.157 56.100 -0.066 0.000 0.967 52 R CB -0.915 29.377 30.300 -0.014 0.000 0.861 52 R HN 0.270 nan 8.270 nan 0.000 0.442 53 V N 1.277 121.108 119.914 -0.139 0.000 2.358 53 V HA -0.207 3.914 4.120 0.000 0.000 0.246 53 V C 2.568 178.576 176.094 -0.144 0.000 1.047 53 V CA 1.797 64.026 62.300 -0.119 0.000 1.035 53 V CB -0.720 30.982 31.823 -0.202 0.000 0.658 53 V HN 0.394 nan 8.190 nan 0.000 0.452 54 A N 0.108 122.902 122.820 -0.042 0.000 1.865 54 A HA -0.226 4.094 4.320 0.000 0.000 0.217 54 A C 2.226 179.759 177.584 -0.085 0.000 1.191 54 A CA 2.114 54.144 52.037 -0.012 0.000 0.623 54 A CB -0.676 18.354 19.000 0.050 0.000 0.826 54 A HN 0.482 nan 8.150 nan 0.000 0.444 55 L N -1.194 119.970 121.223 -0.097 0.000 1.997 55 L HA -0.317 4.023 4.340 0.000 0.000 0.216 55 L C 2.926 179.687 176.870 -0.181 0.000 1.074 55 L CA 2.150 56.926 54.840 -0.106 0.000 0.763 55 L CB -0.511 41.499 42.059 -0.080 0.000 0.890 55 L HN 0.538 nan 8.230 nan 0.000 0.434 56 Q N -0.419 119.200 119.800 -0.301 0.000 2.119 56 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 56 Q C 2.151 177.909 176.000 -0.403 0.000 0.972 56 Q CA 1.693 57.208 55.803 -0.481 0.000 0.847 56 Q CB -0.163 27.941 28.738 -1.056 0.000 0.903 56 Q HN 0.465 nan 8.270 nan 0.000 0.433 57 A N 0.064 122.661 122.820 -0.371 0.000 1.902 57 A HA -0.197 4.124 4.320 0.000 0.000 0.217 57 A C 2.023 179.348 177.584 -0.431 0.000 1.181 57 A CA 1.795 53.562 52.037 -0.450 0.000 0.623 57 A CB -0.611 18.144 19.000 -0.407 0.000 0.818 57 A HN 0.384 nan 8.150 nan 0.000 0.443 58 E N -0.147 119.929 120.200 -0.207 0.000 2.107 58 E HA -0.100 4.250 4.350 0.000 0.000 0.191 58 E C 1.975 178.512 176.600 -0.105 0.000 0.982 58 E CA 1.239 57.597 56.400 -0.070 0.000 0.809 58 E CB -0.218 29.486 29.700 0.008 0.000 0.756 58 E HN 0.633 nan 8.360 nan 0.000 0.459 59 K N -0.009 120.301 120.400 -0.151 0.000 2.057 59 K HA -0.103 4.217 4.320 0.000 0.000 0.207 59 K C 1.595 178.112 176.600 -0.139 0.000 1.049 59 K CA 1.336 57.540 56.287 -0.138 0.000 0.931 59 K CB -0.065 32.337 32.500 -0.164 0.000 0.714 59 K HN 0.172 nan 8.250 nan 0.000 0.440 60 L N -0.015 121.097 121.223 -0.186 0.000 2.585 60 L HA 0.104 4.445 4.340 0.000 0.000 0.226 60 L C 0.109 176.907 176.870 -0.120 0.000 1.113 60 L CA 0.052 54.801 54.840 -0.152 0.000 0.876 60 L CB -0.087 41.867 42.059 -0.175 0.000 1.072 60 L HN 0.252 nan 8.230 nan 0.000 0.468 61 D N 0.508 120.814 120.400 -0.155 0.000 2.746 61 D HA -0.287 4.353 4.640 0.000 0.000 0.236 61 D C -0.198 176.056 176.300 -0.075 0.000 1.129 61 D CA 0.752 54.702 54.000 -0.083 0.000 0.691 61 D CB -1.227 39.577 40.800 0.005 0.000 1.077 61 D HN 0.540 nan 8.370 nan 0.000 0.432 62 H N -0.218 118.574 119.070 -0.464 0.000 3.018 62 H HA 0.516 5.072 4.556 0.000 0.000 0.334 62 H C -0.951 174.041 175.328 -0.560 0.000 0.983 62 H CA -0.608 55.246 56.048 -0.323 0.000 1.363 62 H CB 0.736 30.379 29.762 -0.197 0.000 1.668 62 H HN 0.196 nan 8.280 nan 0.000 0.513 63 H N 4.457 123.323 119.070 -0.340 0.000 2.499 63 H HA 0.418 4.974 4.556 0.000 0.000 0.340 63 H C -2.150 172.933 175.328 -0.408 0.000 1.148 63 H CA -1.745 54.099 56.048 -0.339 0.000 1.215 63 H CB 1.190 30.814 29.762 -0.231 0.000 1.529 63 H HN 0.499 nan 8.280 nan 0.000 0.510 64 P HA 0.228 nan 4.420 nan 0.000 0.285 64 P C -0.813 176.272 177.300 -0.358 0.000 1.269 64 P CA -0.778 62.063 63.100 -0.433 0.000 0.844 64 P CB 1.625 32.838 31.700 -0.812 0.000 1.094 65 E N 1.241 121.419 120.200 -0.035 0.000 2.113 65 E HA 0.382 4.733 4.350 0.000 0.000 0.273 65 E C -1.014 175.854 176.600 0.446 0.000 0.924 65 E CA -0.397 56.121 56.400 0.197 0.000 0.764 65 E CB 0.709 30.548 29.700 0.232 0.000 1.104 65 E HN 0.388 nan 8.360 nan 0.000 0.406 66 W N 3.614 125.069 121.300 0.258 0.000 3.296 66 W HA 0.501 5.161 4.660 0.001 0.000 0.314 66 W C -2.187 174.528 176.519 0.326 0.000 1.238 66 W CA -1.850 55.688 57.345 0.322 0.000 1.193 66 W CB -0.363 29.267 29.460 0.283 0.000 1.383 66 W HN 0.315 nan 8.180 nan 0.000 0.545 67 F N 4.136 124.291 119.950 0.342 0.000 2.508 67 F HA 0.644 5.171 4.527 0.000 0.000 0.325 67 F C -0.632 175.202 175.800 0.057 0.000 1.090 67 F CA -0.671 57.412 58.000 0.138 0.000 0.945 67 F CB 1.471 40.534 39.000 0.105 0.000 1.156 67 F HN 0.489 nan 8.300 nan 0.000 0.463 68 N N 4.411 122.506 118.700 -1.009 0.000 2.264 68 N HA 0.607 5.347 4.740 0.000 0.000 0.288 68 N C -2.435 172.661 175.510 -0.689 0.000 1.094 68 N CA -0.498 52.214 53.050 -0.564 0.000 0.817 68 N CB 2.473 40.841 38.487 -0.199 0.000 1.604 68 N HN 0.507 nan 8.380 nan 0.000 0.473 69 V N 2.657 122.443 119.914 -0.213 0.000 2.612 69 V HA 0.357 4.477 4.120 0.000 0.000 0.301 69 V C 0.405 176.593 176.094 0.157 0.000 1.059 69 V CA -0.726 61.553 62.300 -0.036 0.000 0.886 69 V CB 0.308 32.206 31.823 0.124 0.000 1.007 69 V HN 0.932 nan 8.190 nan 0.000 0.426 70 Y N 4.815 125.120 120.300 0.008 0.000 2.767 70 Y HA -0.451 4.100 4.550 0.000 0.000 0.473 70 Y C 1.673 177.719 175.900 0.245 0.000 1.106 70 Y CA 2.824 60.982 58.100 0.097 0.000 2.834 70 Y CB -0.582 37.884 38.460 0.010 0.000 1.131 70 Y HN 0.972 nan 8.280 nan 0.000 0.614 71 N N 1.849 120.501 118.700 -0.080 0.000 2.276 71 N HA 0.163 4.903 4.740 0.000 0.000 0.212 71 N C -0.960 174.557 175.510 0.011 0.000 1.127 71 N CA 0.386 53.359 53.050 -0.127 0.000 0.834 71 N CB 0.124 38.467 38.487 -0.240 0.000 1.014 71 N HN 0.530 nan 8.380 nan 0.000 0.491 72 K N -0.065 120.384 120.400 0.083 0.000 2.259 72 K HA 0.621 4.941 4.320 0.000 0.000 0.252 72 K C -1.223 175.540 176.600 0.272 0.000 0.936 72 K CA -0.865 55.512 56.287 0.150 0.000 0.810 72 K CB 2.983 35.582 32.500 0.164 0.000 1.143 72 K HN -0.188 nan 8.250 nan 0.000 0.427 73 V N 2.463 122.622 119.914 0.409 0.000 2.623 73 V HA 0.251 4.371 4.120 0.000 0.000 0.304 73 V C -0.974 175.537 176.094 0.695 0.000 1.054 73 V CA -0.871 61.710 62.300 0.468 0.000 0.882 73 V CB 1.589 33.690 31.823 0.465 0.000 1.002 73 V HN 0.784 nan 8.190 nan 0.000 0.424 74 H N 4.846 124.194 119.070 0.463 0.000 2.466 74 H HA 0.646 5.202 4.556 0.000 0.000 0.338 74 H C -0.917 174.738 175.328 0.544 0.000 1.091 74 H CA -0.650 55.661 56.048 0.438 0.000 1.207 74 H CB 2.285 32.389 29.762 0.570 0.000 1.466 74 H HN 0.454 nan 8.280 nan 0.000 0.493 75 I N 2.334 123.218 120.570 0.524 0.000 2.530 75 I HA 0.243 4.413 4.170 0.000 0.000 0.297 75 I C -0.198 176.261 176.117 0.571 0.000 1.011 75 I CA -0.481 61.172 61.300 0.588 0.000 1.107 75 I CB 2.253 40.631 38.000 0.631 0.000 1.285 75 I HN 0.481 nan 8.210 nan 0.000 0.436 76 T N 6.638 121.511 114.554 0.532 0.000 2.881 76 T HA 0.622 4.972 4.350 0.000 0.000 0.290 76 T C -0.605 174.296 174.700 0.336 0.000 1.000 76 T CA -0.490 61.902 62.100 0.487 0.000 0.978 76 T CB 1.394 70.515 68.868 0.420 0.000 0.997 76 T HN 0.277 nan 8.240 nan 0.000 0.443 77 L N 2.428 123.847 121.223 0.327 0.000 2.376 77 L HA 0.820 5.160 4.340 0.000 0.000 0.275 77 L C -0.107 176.837 176.870 0.123 0.000 0.987 77 L CA -0.708 54.243 54.840 0.184 0.000 0.828 77 L CB 1.913 44.070 42.059 0.164 0.000 1.249 77 L HN 0.562 nan 8.230 nan 0.000 0.409 78 S N 0.866 116.590 115.700 0.039 0.000 2.546 78 S HA 0.533 5.003 4.470 0.000 0.000 0.272 78 S C -0.646 173.886 174.600 -0.113 0.000 1.140 78 S CA -0.390 57.789 58.200 -0.035 0.000 0.920 78 S CB 1.964 65.104 63.200 -0.100 0.000 1.083 78 S HN 0.549 nan 8.310 nan 0.000 0.476 79 T N 3.919 118.467 114.554 -0.011 0.000 2.869 79 T HA 0.235 4.585 4.350 0.000 0.000 0.295 79 T C 0.858 175.468 174.700 -0.150 0.000 0.987 79 T CA 0.048 62.197 62.100 0.082 0.000 1.109 79 T CB 0.574 69.541 68.868 0.166 0.000 0.932 79 T HN 0.672 nan 8.240 nan 0.000 0.518 80 H N 1.593 120.701 119.070 0.063 0.000 2.321 80 H HA -0.051 4.505 4.556 0.000 0.000 0.300 80 H C 2.006 177.348 175.328 0.023 0.000 1.087 80 H CA 1.827 57.893 56.048 0.030 0.000 1.319 80 H CB 0.237 30.006 29.762 0.012 0.000 1.379 80 H HN 0.712 nan 8.280 nan 0.000 0.501 81 E N 0.186 120.438 120.200 0.086 0.000 1.993 81 E HA -0.200 4.150 4.350 0.000 0.000 0.198 81 E C 2.539 179.154 176.600 0.024 0.000 0.999 81 E CA 1.344 57.766 56.400 0.037 0.000 0.850 81 E CB -0.570 29.120 29.700 -0.016 0.000 0.796 81 E HN 0.604 nan 8.360 nan 0.000 0.482 82 C N 1.104 120.416 119.300 0.020 0.000 2.400 82 C HA -0.078 4.383 4.460 0.000 0.000 0.278 82 C C 1.859 176.858 174.990 0.015 0.000 1.183 82 C CA -0.145 58.892 59.018 0.031 0.000 1.837 82 C CB -1.757 26.017 27.740 0.056 0.000 2.129 82 C HN 0.645 nan 8.230 nan 0.000 0.485 83 A N -0.702 122.114 122.820 -0.008 0.000 2.914 83 A HA 0.342 4.662 4.320 0.000 0.000 0.280 83 A C 0.904 178.469 177.584 -0.031 0.000 1.447 83 A CA 1.400 53.419 52.037 -0.031 0.000 0.759 83 A CB -1.701 17.302 19.000 0.004 0.000 1.034 83 A HN 2.616 nan 8.150 nan 0.000 0.529 84 G N -1.923 106.857 108.800 -0.033 0.000 2.529 84 G HA2 0.554 4.514 3.960 0.000 0.000 0.238 84 G HA3 0.554 4.514 3.960 0.000 0.000 0.238 84 G C -0.645 174.256 174.900 0.001 0.000 1.207 84 G CA -0.358 44.735 45.100 -0.011 0.000 0.928 84 G HN 0.815 nan 8.290 nan 0.000 0.495 85 L N 1.400 122.634 121.223 0.017 0.000 2.375 85 L HA 0.619 4.959 4.340 0.000 0.000 0.271 85 L C 0.678 177.561 176.870 0.021 0.000 1.107 85 L CA -0.356 54.498 54.840 0.023 0.000 0.806 85 L CB 1.523 43.593 42.059 0.019 0.000 1.146 85 L HN 0.754 nan 8.230 nan 0.000 0.447 86 S N 0.137 115.844 115.700 0.012 0.000 2.618 86 S HA 0.280 4.751 4.470 0.000 0.000 0.277 86 S C 0.414 174.980 174.600 -0.056 0.000 1.138 86 S CA -0.856 57.343 58.200 -0.001 0.000 0.844 86 S CB 1.696 64.908 63.200 0.020 0.000 1.127 86 S HN 0.685 nan 8.310 nan 0.000 0.474 87 E N 0.734 120.897 120.200 -0.061 0.000 2.233 87 E HA -0.214 4.136 4.350 0.000 0.000 0.199 87 E C 1.884 178.403 176.600 -0.134 0.000 1.004 87 E CA 1.052 57.399 56.400 -0.088 0.000 0.819 87 E CB -0.173 29.476 29.700 -0.086 0.000 0.738 87 E HN 0.529 nan 8.360 nan 0.000 0.478 88 R N 0.687 121.062 120.500 -0.208 0.000 2.073 88 R HA -0.139 4.201 4.340 0.000 0.000 0.234 88 R C 1.988 178.080 176.300 -0.347 0.000 1.134 88 R CA 1.552 57.401 56.100 -0.418 0.000 0.952 88 R CB -0.049 29.773 30.300 -0.797 0.000 0.850 88 R HN 0.183 nan 8.270 nan 0.000 0.433 89 D N 0.480 120.773 120.400 -0.178 0.000 2.123 89 D HA -0.172 4.468 4.640 0.000 0.000 0.196 89 D C 1.921 178.151 176.300 -0.116 0.000 0.992 89 D CA 1.056 55.049 54.000 -0.012 0.000 0.833 89 D CB -0.058 40.764 40.800 0.037 0.000 0.954 89 D HN 0.159 nan 8.370 nan 0.000 0.455 90 I N 2.057 122.550 120.570 -0.128 0.000 2.163 90 I HA -0.261 3.909 4.170 0.000 0.000 0.243 90 I C 1.775 177.814 176.117 -0.131 0.000 1.085 90 I CA 1.272 62.483 61.300 -0.147 0.000 1.347 90 I CB -1.273 36.662 38.000 -0.108 0.000 1.044 90 I HN 0.040 nan 8.210 nan 0.000 0.408 91 N N 1.363 120.000 118.700 -0.106 0.000 2.207 91 N HA -0.145 4.595 4.740 0.000 0.000 0.182 91 N C 1.776 177.278 175.510 -0.013 0.000 1.020 91 N CA 0.498 53.513 53.050 -0.057 0.000 0.858 91 N CB -0.899 37.552 38.487 -0.060 0.000 0.991 91 N HN 0.150 nan 8.380 nan 0.000 0.427 92 L N 1.031 122.225 121.223 -0.048 0.000 2.012 92 L HA -0.025 4.315 4.340 0.000 0.000 0.210 92 L C 2.169 179.066 176.870 0.045 0.000 1.073 92 L CA 1.595 56.436 54.840 0.002 0.000 0.748 92 L CB -1.313 40.757 42.059 0.020 0.000 0.891 92 L HN 0.255 nan 8.230 nan 0.000 0.431 93 A N -1.738 121.014 122.820 -0.112 0.000 1.883 93 A HA -0.276 4.044 4.320 0.000 0.000 0.217 93 A C 2.548 180.076 177.584 -0.093 0.000 1.186 93 A CA 2.230 54.096 52.037 -0.286 0.000 0.624 93 A CB -1.275 17.275 19.000 -0.749 0.000 0.822 93 A HN 0.530 nan 8.150 nan 0.000 0.444 94 S N -1.684 113.973 115.700 -0.071 0.000 2.370 94 S HA -0.190 4.280 4.470 0.000 0.000 0.226 94 S C 1.740 176.375 174.600 0.058 0.000 1.033 94 S CA 1.735 59.932 58.200 -0.005 0.000 1.011 94 S CB -0.542 62.653 63.200 -0.010 0.000 0.852 94 S HN 0.573 nan 8.310 nan 0.000 0.457 95 F N 1.843 121.782 119.950 -0.019 0.000 2.075 95 F HA -0.033 4.494 4.527 0.000 0.000 0.297 95 F C 1.915 177.743 175.800 0.046 0.000 1.113 95 F CA 1.650 59.648 58.000 -0.003 0.000 1.218 95 F CB -0.430 38.544 39.000 -0.043 0.000 0.984 95 F HN 0.205 nan 8.300 nan 0.000 0.472 96 I N 0.358 121.080 120.570 0.253 0.000 2.194 96 I HA -0.308 3.862 4.170 0.000 0.000 0.246 96 I C 2.288 178.563 176.117 0.263 0.000 1.093 96 I CA 1.444 62.896 61.300 0.253 0.000 1.355 96 I CB -0.528 37.708 38.000 0.394 0.000 1.046 96 I HN 0.221 nan 8.210 nan 0.000 0.413 97 E N 0.555 120.917 120.200 0.270 0.000 2.110 97 E HA -0.218 4.132 4.350 0.000 0.000 0.193 97 E C 2.191 178.870 176.600 0.132 0.000 0.988 97 E CA 0.981 57.561 56.400 0.299 0.000 0.804 97 E CB -0.260 29.617 29.700 0.295 0.000 0.745 97 E HN 0.604 nan 8.360 nan 0.000 0.458 98 Q N 0.496 120.266 119.800 -0.049 0.000 2.061 98 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 98 Q C 2.537 178.474 176.000 -0.105 0.000 0.984 98 Q CA 1.216 56.937 55.803 -0.136 0.000 0.846 98 Q CB -0.826 27.710 28.738 -0.336 0.000 0.902 98 Q HN 0.219 nan 8.270 nan 0.000 0.421 99 V N 1.782 121.592 119.914 -0.174 0.000 2.295 99 V HA -0.241 3.879 4.120 0.000 0.000 0.246 99 V C 2.553 178.800 176.094 0.255 0.000 1.049 99 V CA 1.724 64.018 62.300 -0.011 0.000 1.024 99 V CB -1.352 30.428 31.823 -0.071 0.000 0.648 99 V HN 0.357 nan 8.190 nan 0.000 0.447 100 A N 0.990 124.046 122.820 0.394 0.000 1.851 100 A HA -0.219 4.101 4.320 0.000 0.000 0.216 100 A C 2.487 180.236 177.584 0.275 0.000 1.195 100 A CA 2.718 54.993 52.037 0.396 0.000 0.622 100 A CB -1.141 18.121 19.000 0.437 0.000 0.831 100 A HN 0.777 nan 8.150 nan 0.000 0.444 101 V N 0.044 120.074 119.914 0.193 0.000 2.439 101 V HA -0.273 3.847 4.120 0.000 0.000 0.253 101 V C 2.470 178.624 176.094 0.099 0.000 1.074 101 V CA 3.139 65.510 62.300 0.118 0.000 1.076 101 V CB -1.500 30.373 31.823 0.083 0.000 0.664 101 V HN 0.877 nan 8.190 nan 0.000 0.461 102 S N 1.416 117.174 115.700 0.097 0.000 2.359 102 S HA -0.280 4.190 4.470 0.000 0.000 0.222 102 S C 2.086 176.737 174.600 0.085 0.000 1.038 102 S CA 2.422 60.663 58.200 0.069 0.000 1.051 102 S CB -0.632 62.594 63.200 0.044 0.000 0.944 102 S HN 0.663 nan 8.310 nan 0.000 0.433 103 M N 1.716 121.391 119.600 0.126 0.000 2.315 103 M HA 0.007 4.488 4.480 0.000 0.000 0.264 103 M C 1.601 177.988 176.300 0.146 0.000 1.075 103 M CA 1.498 56.875 55.300 0.128 0.000 1.093 103 M CB -2.757 29.939 32.600 0.160 0.000 1.251 103 M HN 0.451 nan 8.290 nan 0.000 0.449 104 T N 0.000 114.681 114.554 0.212 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.175 62.100 0.125 0.000 1.349 104 T CB 0.000 68.904 68.868 0.061 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658