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 2wp3_1_O DATA FIRST_RESID 8 DATA SEQUENCE QGSPPCFLRF PRPVRVVSGA EAELKcVVLG EPPPVVVWEK GGQQLAASER DATA SEQUENCE LSFPADGAEH GLLLTAALPT DAGVYVcRAR NAAGEAYAAA AVTVLEP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.989 176.000 -0.019 0.000 1.003 8 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 8 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 9 G N 1.553 110.343 108.800 -0.017 0.000 2.498 9 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.245 9 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.245 9 G C -0.549 174.337 174.900 -0.023 0.000 1.204 9 G CA -0.007 45.081 45.100 -0.020 0.000 0.933 9 G HN 0.444 nan 8.290 nan 0.000 0.574 10 S N 2.325 118.007 115.700 -0.030 0.000 2.594 10 S HA 0.746 5.216 4.470 -0.001 0.000 0.296 10 S C -2.558 172.012 174.600 -0.051 0.000 1.124 10 S CA -0.347 57.832 58.200 -0.035 0.000 1.011 10 S CB 2.242 65.423 63.200 -0.033 0.000 1.016 10 S HN 0.687 nan 8.310 nan 0.000 0.485 11 P HA 0.363 nan 4.420 nan 0.000 0.274 11 P C -2.875 174.356 177.300 -0.114 0.000 1.246 11 P CA -1.608 61.447 63.100 -0.076 0.000 0.795 11 P CB -0.654 31.011 31.700 -0.059 0.000 1.006 12 P HA 0.135 nan 4.420 nan 0.000 0.271 12 P C -0.477 176.633 177.300 -0.317 0.000 1.218 12 P CA 0.115 63.064 63.100 -0.251 0.000 0.780 12 P CB 0.225 31.740 31.700 -0.308 0.000 0.901 13 C N 0.200 119.265 119.300 -0.391 0.000 3.288 13 C HA 0.662 5.121 4.460 -0.001 0.000 0.318 13 C C -1.201 173.459 174.990 -0.551 0.000 1.356 13 C CA -1.096 57.662 59.018 -0.433 0.000 1.359 13 C CB 0.473 28.119 27.740 -0.156 0.000 1.688 13 C HN 0.303 nan 8.230 nan 0.000 0.467 14 F N 1.730 121.702 119.950 0.037 0.000 2.391 14 F HA 0.520 5.046 4.527 -0.000 0.000 0.359 14 F C 1.007 176.851 175.800 0.074 0.000 1.122 14 F CA -0.812 57.225 58.000 0.060 0.000 1.120 14 F CB 1.166 40.246 39.000 0.133 0.000 1.142 14 F HN 0.640 nan 8.300 nan 0.000 0.483 15 L N 3.346 124.691 121.223 0.203 0.000 2.131 15 L HA 0.166 4.505 4.340 -0.001 0.000 0.206 15 L C 0.570 177.552 176.870 0.186 0.000 1.087 15 L CA 1.514 56.448 54.840 0.156 0.000 0.767 15 L CB -0.130 41.991 42.059 0.103 0.000 0.917 15 L HN 0.439 nan 8.230 nan 0.000 0.441 16 R N -1.090 119.542 120.500 0.221 0.000 2.561 16 R HA 0.297 4.636 4.340 -0.001 0.000 0.297 16 R C -1.506 174.931 176.300 0.228 0.000 0.969 16 R CA -0.715 55.507 56.100 0.203 0.000 0.879 16 R CB 1.691 32.078 30.300 0.145 0.000 1.178 16 R HN -0.027 nan 8.270 nan 0.000 0.445 17 F N 4.716 124.692 119.950 0.044 0.000 2.399 17 F HA 0.437 4.962 4.527 -0.002 0.000 0.334 17 F C -1.916 173.863 175.800 -0.036 0.000 1.097 17 F CA -2.396 55.556 58.000 -0.080 0.000 1.076 17 F CB 1.246 40.186 39.000 -0.101 0.000 1.162 17 F HN 0.326 nan 8.300 nan 0.000 0.495 18 P HA 0.140 nan 4.420 nan 0.000 0.280 18 P C -0.960 176.290 177.300 -0.083 0.000 1.300 18 P CA -0.156 62.787 63.100 -0.262 0.000 0.785 18 P CB 0.564 32.117 31.700 -0.246 0.000 0.874 19 R N 4.556 125.108 120.500 0.087 0.000 2.528 19 R HA 0.430 4.769 4.340 -0.001 0.000 0.271 19 R C -1.895 174.457 176.300 0.087 0.000 1.056 19 R CA -2.036 54.151 56.100 0.146 0.000 1.117 19 R CB -0.427 29.952 30.300 0.131 0.000 1.085 19 R HN 0.403 nan 8.270 nan 0.000 0.530 20 P HA 0.050 nan 4.420 nan 0.000 0.270 20 P C -0.455 176.866 177.300 0.035 0.000 1.223 20 P CA -0.175 62.967 63.100 0.069 0.000 0.785 20 P CB 0.566 32.312 31.700 0.076 0.000 0.923 21 V N -0.332 119.591 119.914 0.015 0.000 2.540 21 V HA 0.623 4.743 4.120 -0.001 0.000 0.302 21 V C -0.244 175.850 176.094 0.000 0.000 1.035 21 V CA -0.933 61.361 62.300 -0.010 0.000 0.873 21 V CB 1.869 33.660 31.823 -0.054 0.000 0.992 21 V HN 0.375 nan 8.190 nan 0.000 0.428 22 R N 3.151 123.651 120.500 -0.001 0.000 2.393 22 R HA 0.845 5.185 4.340 -0.001 0.000 0.315 22 R C -1.373 174.923 176.300 -0.008 0.000 0.952 22 R CA -0.638 55.464 56.100 0.003 0.000 0.842 22 R CB 2.262 32.566 30.300 0.008 0.000 1.163 22 R HN 0.691 nan 8.270 nan 0.000 0.450 23 V N 3.694 123.602 119.914 -0.010 0.000 2.841 23 V HA 0.292 4.412 4.120 -0.001 0.000 0.310 23 V C -0.600 175.486 176.094 -0.013 0.000 1.090 23 V CA -0.909 61.379 62.300 -0.019 0.000 0.930 23 V CB 2.454 34.256 31.823 -0.034 0.000 1.014 23 V HN 0.543 nan 8.190 nan 0.000 0.425 24 V N 5.927 125.832 119.914 -0.014 0.000 2.637 24 V HA 0.326 4.446 4.120 -0.001 0.000 0.296 24 V C 0.931 177.017 176.094 -0.014 0.000 1.046 24 V CA 0.904 63.197 62.300 -0.011 0.000 1.066 24 V CB 1.673 33.489 31.823 -0.011 0.000 0.968 24 V HN 1.234 nan 8.190 nan 0.000 0.483 25 S N 4.868 120.562 115.700 -0.010 0.000 2.593 25 S HA 0.320 4.790 4.470 -0.001 0.000 0.300 25 S C 1.311 175.903 174.600 -0.015 0.000 1.267 25 S CA 0.986 59.179 58.200 -0.011 0.000 1.065 25 S CB -0.227 62.970 63.200 -0.006 0.000 0.807 25 S HN 2.361 nan 8.310 nan 0.000 0.499 26 G N 2.802 111.590 108.800 -0.019 0.000 2.217 26 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.246 26 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.246 26 G C 0.231 175.114 174.900 -0.029 0.000 0.990 26 G CA 0.092 45.179 45.100 -0.022 0.000 0.627 26 G HN 1.452 nan 8.290 nan 0.000 0.522 27 A N 0.200 123.001 122.820 -0.032 0.000 2.302 27 A HA 0.705 5.024 4.320 -0.001 0.000 0.285 27 A C 0.395 177.948 177.584 -0.053 0.000 1.105 27 A CA 0.547 52.561 52.037 -0.038 0.000 0.816 27 A CB 0.607 19.587 19.000 -0.033 0.000 1.067 27 A HN 0.726 nan 8.150 nan 0.000 0.489 28 E N 0.422 120.586 120.200 -0.059 0.000 2.414 28 E HA 0.392 4.742 4.350 -0.001 0.000 0.263 28 E C -0.145 176.402 176.600 -0.090 0.000 1.000 28 E CA 0.187 56.539 56.400 -0.079 0.000 0.914 28 E CB 0.453 30.107 29.700 -0.076 0.000 0.948 28 E HN 0.780 nan 8.360 nan 0.000 0.444 29 A N 4.521 127.267 122.820 -0.122 0.000 2.414 29 A HA 0.491 4.810 4.320 -0.001 0.000 0.306 29 A C -1.017 176.451 177.584 -0.193 0.000 1.054 29 A CA -0.617 51.336 52.037 -0.140 0.000 0.724 29 A CB 1.664 20.576 19.000 -0.146 0.000 1.267 29 A HN 0.729 nan 8.150 nan 0.000 0.418 30 E N 1.826 121.916 120.200 -0.183 0.000 2.290 30 E HA 0.572 4.922 4.350 -0.001 0.000 0.274 30 E C -1.621 174.852 176.600 -0.212 0.000 0.889 30 E CA -0.474 55.791 56.400 -0.226 0.000 0.760 30 E CB 1.445 31.043 29.700 -0.170 0.000 1.206 30 E HN 0.669 nan 8.360 nan 0.000 0.419 31 L N 3.495 124.527 121.223 -0.319 0.000 2.325 31 L HA 0.526 4.866 4.340 -0.001 0.000 0.279 31 L C -0.239 176.568 176.870 -0.105 0.000 1.054 31 L CA -0.603 54.096 54.840 -0.236 0.000 0.804 31 L CB 1.183 43.001 42.059 -0.402 0.000 1.200 31 L HN 0.358 nan 8.230 nan 0.000 0.436 32 K N 2.002 122.445 120.400 0.072 0.000 2.426 32 K HA 0.441 4.761 4.320 -0.001 0.000 0.254 32 K C -1.564 175.188 176.600 0.253 0.000 0.936 32 K CA -0.515 55.882 56.287 0.184 0.000 0.801 32 K CB 2.236 34.795 32.500 0.098 0.000 1.139 32 K HN 0.481 nan 8.250 nan 0.000 0.424 33 c N 3.898 122.729 118.600 0.385 0.000 2.293 33 c HA 0.486 5.055 4.570 -0.001 0.000 0.323 33 c C -0.535 173.714 174.090 0.265 0.000 1.240 33 c CA -0.381 56.076 56.329 0.214 0.000 1.497 33 c CB -0.108 42.420 42.510 0.030 0.000 2.171 33 c HN 0.579 nan 8.230 nan 0.000 0.465 34 V N 7.252 127.319 119.914 0.254 0.000 2.357 34 V HA 0.582 4.701 4.120 -0.001 0.000 0.284 34 V C -0.229 175.997 176.094 0.219 0.000 1.018 34 V CA -0.345 62.099 62.300 0.240 0.000 0.841 34 V CB 1.342 33.274 31.823 0.181 0.000 0.991 34 V HN 0.658 nan 8.190 nan 0.000 0.437 35 V N 6.408 126.407 119.914 0.143 0.000 2.656 35 V HA 0.570 4.689 4.120 -0.001 0.000 0.307 35 V C -0.230 175.844 176.094 -0.033 0.000 1.051 35 V CA -0.478 61.803 62.300 -0.031 0.000 0.893 35 V CB 1.993 33.703 31.823 -0.189 0.000 0.999 35 V HN 0.669 nan 8.190 nan 0.000 0.426 36 L N 2.998 124.170 121.223 -0.086 0.000 2.298 36 L HA 1.082 5.421 4.340 -0.001 0.000 0.268 36 L C 0.539 177.346 176.870 -0.106 0.000 1.010 36 L CA -0.517 54.286 54.840 -0.062 0.000 0.812 36 L CB 2.108 44.147 42.059 -0.035 0.000 1.331 36 L HN 0.894 nan 8.230 nan 0.000 0.450 37 G N 0.214 108.971 108.800 -0.072 0.000 2.345 37 G HA2 0.265 4.224 3.960 -0.001 0.000 0.310 37 G HA3 0.265 4.224 3.960 -0.001 0.000 0.310 37 G C -2.044 172.826 174.900 -0.051 0.000 1.476 37 G CA -0.739 44.315 45.100 -0.077 0.000 0.978 37 G HN 0.332 nan 8.290 nan 0.000 0.656 38 E N 0.805 120.977 120.200 -0.046 0.000 2.241 38 E HA 0.453 4.802 4.350 -0.001 0.000 0.263 38 E C -2.537 174.043 176.600 -0.034 0.000 0.882 38 E CA -1.452 54.929 56.400 -0.032 0.000 0.769 38 E CB 2.600 32.286 29.700 -0.024 0.000 1.185 38 E HN 0.268 nan 8.360 nan 0.000 0.415 39 P HA 0.105 nan 4.420 nan 0.000 0.270 39 P C -2.516 174.765 177.300 -0.032 0.000 1.227 39 P CA -1.156 61.929 63.100 -0.025 0.000 0.788 39 P CB -0.335 31.352 31.700 -0.022 0.000 0.926 40 P HA 0.057 nan 4.420 nan 0.000 0.261 40 P C -2.257 175.020 177.300 -0.039 0.000 1.183 40 P CA -0.216 62.874 63.100 -0.016 0.000 0.761 40 P CB -0.922 30.788 31.700 0.017 0.000 0.785 41 P HA 0.007 nan 4.420 nan 0.000 0.271 41 P C -0.365 176.854 177.300 -0.135 0.000 1.218 41 P CA -0.061 62.958 63.100 -0.136 0.000 0.780 41 P CB 0.471 32.044 31.700 -0.212 0.000 0.901 42 V N 4.684 124.522 119.914 -0.128 0.000 2.555 42 V HA 0.173 4.292 4.120 -0.001 0.000 0.286 42 V C -0.490 175.475 176.094 -0.215 0.000 1.044 42 V CA -0.064 62.168 62.300 -0.114 0.000 1.026 42 V CB 0.652 32.427 31.823 -0.081 0.000 0.981 42 V HN 0.155 nan 8.190 nan 0.000 0.480 43 V N 7.463 127.230 119.914 -0.245 0.000 2.409 43 V HA 0.507 4.626 4.120 -0.001 0.000 0.291 43 V C -0.226 175.738 176.094 -0.216 0.000 1.020 43 V CA -0.370 61.720 62.300 -0.351 0.000 0.848 43 V CB 1.697 33.134 31.823 -0.643 0.000 0.990 43 V HN 0.904 nan 8.190 nan 0.000 0.430 44 V N 1.314 121.069 119.914 -0.264 0.000 2.540 44 V HA 0.685 4.805 4.120 -0.001 0.000 0.302 44 V C -1.144 174.815 176.094 -0.226 0.000 1.035 44 V CA -0.932 61.252 62.300 -0.193 0.000 0.873 44 V CB 1.469 33.207 31.823 -0.141 0.000 0.992 44 V HN 0.789 nan 8.190 nan 0.000 0.428 45 W N 2.433 123.643 121.300 -0.150 0.000 2.351 45 W HA 0.661 5.319 4.660 -0.003 0.000 0.311 45 W C 0.417 176.933 176.519 -0.004 0.000 1.168 45 W CA 0.031 57.371 57.345 -0.008 0.000 1.200 45 W CB 1.071 30.619 29.460 0.147 0.000 1.221 45 W HN 0.650 nan 8.180 nan 0.000 0.519 46 E N 2.214 122.599 120.200 0.308 0.000 2.299 46 E HA 0.510 4.859 4.350 -0.001 0.000 0.265 46 E C -1.059 175.662 176.600 0.202 0.000 0.911 46 E CA -1.375 55.140 56.400 0.192 0.000 0.789 46 E CB 2.677 32.440 29.700 0.104 0.000 1.246 46 E HN 0.213 nan 8.360 nan 0.000 0.427 47 K N 0.179 120.629 120.400 0.083 0.000 2.513 47 K HA 0.390 4.710 4.320 -0.001 0.000 0.251 47 K C -0.137 176.433 176.600 -0.049 0.000 0.939 47 K CA -0.197 56.046 56.287 -0.075 0.000 0.793 47 K CB 1.630 33.979 32.500 -0.252 0.000 1.241 47 K HN 0.696 nan 8.250 nan 0.000 0.431 48 G N 2.431 111.194 108.800 -0.063 0.000 2.356 48 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.296 48 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.296 48 G C 0.754 175.652 174.900 -0.004 0.000 1.022 48 G CA 0.895 45.975 45.100 -0.032 0.000 0.961 48 G HN 1.432 nan 8.290 nan 0.000 0.510 49 G N -2.151 106.657 108.800 0.014 0.000 2.175 49 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.265 49 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.265 49 G C 0.266 175.184 174.900 0.030 0.000 0.979 49 G CA 1.174 46.291 45.100 0.028 0.000 0.663 49 G HN 1.121 nan 8.290 nan 0.000 0.533 50 Q N 0.279 120.096 119.800 0.029 0.000 2.312 50 Q HA 0.366 4.706 4.340 -0.001 0.000 0.263 50 Q C 0.275 176.302 176.000 0.044 0.000 0.995 50 Q CA -0.440 55.381 55.803 0.031 0.000 0.853 50 Q CB 1.266 30.020 28.738 0.026 0.000 1.300 50 Q HN 0.666 nan 8.270 nan 0.000 0.448 51 Q N 2.100 121.918 119.800 0.030 0.000 2.313 51 Q HA 0.290 4.630 4.340 -0.001 0.000 0.266 51 Q C -0.092 175.922 176.000 0.024 0.000 0.989 51 Q CA -0.016 55.795 55.803 0.014 0.000 0.890 51 Q CB 0.666 29.393 28.738 -0.018 0.000 1.200 51 Q HN 0.421 nan 8.270 nan 0.000 0.396 52 L N 1.377 122.619 121.223 0.031 0.000 2.418 52 L HA 0.503 4.842 4.340 -0.001 0.000 0.265 52 L C 0.097 176.991 176.870 0.040 0.000 1.143 52 L CA -0.599 54.305 54.840 0.107 0.000 0.809 52 L CB 0.850 43.095 42.059 0.309 0.000 1.124 52 L HN 0.668 nan 8.230 nan 0.000 0.456 53 A N 1.630 124.542 122.820 0.153 0.000 2.330 53 A HA 0.769 5.088 4.320 -0.001 0.000 0.327 53 A C -0.079 177.689 177.584 0.307 0.000 1.155 53 A CA -0.565 51.563 52.037 0.152 0.000 0.803 53 A CB 1.227 20.285 19.000 0.097 0.000 1.208 53 A HN 0.768 nan 8.150 nan 0.000 0.477 54 A N 1.674 124.689 122.820 0.324 0.000 2.483 54 A HA 0.565 4.885 4.320 -0.001 0.000 0.238 54 A C 0.852 178.524 177.584 0.147 0.000 1.070 54 A CA 0.718 52.942 52.037 0.312 0.000 0.770 54 A CB -0.259 18.889 19.000 0.245 0.000 1.008 54 A HN 2.333 nan 8.150 nan 0.000 0.497 55 S N -0.038 115.708 115.700 0.077 0.000 2.843 55 S HA 0.488 4.958 4.470 -0.001 0.000 0.301 55 S C 0.093 174.691 174.600 -0.002 0.000 1.206 55 S CA -0.401 57.821 58.200 0.037 0.000 0.875 55 S CB 0.559 63.781 63.200 0.037 0.000 1.248 55 S HN 0.493 nan 8.310 nan 0.000 0.555 56 E N 0.831 121.026 120.200 -0.007 0.000 2.482 56 E HA 0.050 4.399 4.350 -0.001 0.000 0.196 56 E C 1.582 178.157 176.600 -0.041 0.000 1.047 56 E CA 0.609 56.996 56.400 -0.021 0.000 0.869 56 E CB -0.162 29.530 29.700 -0.013 0.000 0.836 56 E HN 0.694 nan 8.360 nan 0.000 0.520 57 R N -0.502 119.969 120.500 -0.048 0.000 2.487 57 R HA 0.235 4.574 4.340 -0.001 0.000 0.272 57 R C 0.144 176.371 176.300 -0.122 0.000 0.928 57 R CA -0.241 55.816 56.100 -0.072 0.000 1.077 57 R CB 0.334 30.605 30.300 -0.048 0.000 1.265 57 R HN -0.071 nan 8.270 nan 0.000 0.537 58 L N 1.680 122.816 121.223 -0.145 0.000 2.406 58 L HA 0.541 4.881 4.340 -0.001 0.000 0.272 58 L C -1.187 175.443 176.870 -0.401 0.000 0.980 58 L CA -0.389 54.281 54.840 -0.283 0.000 0.831 58 L CB 2.262 44.223 42.059 -0.163 0.000 1.253 58 L HN 0.342 nan 8.230 nan 0.000 0.406 59 S N 2.708 118.016 115.700 -0.654 0.000 2.661 59 S HA 0.762 5.231 4.470 -0.001 0.000 0.285 59 S C -0.909 173.104 174.600 -0.979 0.000 1.138 59 S CA -0.554 57.299 58.200 -0.578 0.000 0.855 59 S CB 1.449 64.506 63.200 -0.239 0.000 1.136 59 S HN 0.320 nan 8.310 nan 0.000 0.484 60 F N 1.374 121.300 119.950 -0.040 0.000 2.584 60 F HA 0.406 4.932 4.527 -0.002 0.000 0.328 60 F C -2.467 173.348 175.800 0.024 0.000 1.407 60 F CA -1.759 56.235 58.000 -0.011 0.000 1.145 60 F CB 0.996 40.052 39.000 0.093 0.000 1.440 60 F HN 0.309 nan 8.300 nan 0.000 0.580 61 P HA 0.224 nan 4.420 nan 0.000 0.264 61 P C -0.551 176.772 177.300 0.038 0.000 1.193 61 P CA 0.299 63.417 63.100 0.030 0.000 0.763 61 P CB 1.384 33.066 31.700 -0.029 0.000 0.810 62 A N 2.550 125.361 122.820 -0.015 0.000 2.371 62 A HA 0.593 4.913 4.320 -0.001 0.000 0.311 62 A C -0.943 176.549 177.584 -0.152 0.000 1.068 62 A CA -0.345 51.592 52.037 -0.166 0.000 0.744 62 A CB 1.242 20.151 19.000 -0.152 0.000 1.239 62 A HN 0.466 nan 8.150 nan 0.000 0.435 63 D N 1.463 121.740 120.400 -0.205 0.000 2.365 63 D HA 0.482 5.121 4.640 -0.001 0.000 0.235 63 D C 0.889 177.125 176.300 -0.107 0.000 1.368 63 D CA 1.087 55.020 54.000 -0.112 0.000 1.001 63 D CB 0.883 41.645 40.800 -0.063 0.000 1.364 63 D HN 1.372 nan 8.370 nan 0.000 0.577 64 G N 3.299 112.053 108.800 -0.076 0.000 2.660 64 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.321 64 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.321 64 G C 1.214 176.110 174.900 -0.007 0.000 1.246 64 G CA 1.176 46.261 45.100 -0.025 0.000 1.000 64 G HN 1.112 nan 8.290 nan 0.000 0.550 65 A N 0.301 123.151 122.820 0.052 0.000 2.167 65 A HA 0.349 4.669 4.320 -0.001 0.000 0.214 65 A C 1.147 178.854 177.584 0.206 0.000 1.151 65 A CA 1.600 53.728 52.037 0.152 0.000 0.735 65 A CB -0.192 18.869 19.000 0.103 0.000 0.802 65 A HN 0.642 nan 8.150 nan 0.000 0.467 66 E N 0.432 120.654 120.200 0.038 0.000 2.290 66 E HA 0.305 4.654 4.350 -0.001 0.000 0.277 66 E C -1.246 175.304 176.600 -0.083 0.000 1.035 66 E CA -0.009 56.420 56.400 0.047 0.000 0.873 66 E CB 0.278 29.985 29.700 0.011 0.000 1.029 66 E HN 0.524 nan 8.360 nan 0.000 0.419 67 H N 1.220 120.388 119.070 0.163 0.000 2.854 67 H HA 0.317 4.872 4.556 -0.001 0.000 0.275 67 H C 0.131 175.713 175.328 0.424 0.000 1.198 67 H CA -0.432 55.771 56.048 0.258 0.000 1.489 67 H CB 1.416 31.312 29.762 0.223 0.000 1.519 67 H HN 0.613 nan 8.280 nan 0.000 0.503 68 G N 1.469 110.465 108.800 0.328 0.000 2.477 68 G HA2 0.494 4.453 3.960 -0.001 0.000 0.304 68 G HA3 0.494 4.453 3.960 -0.001 0.000 0.304 68 G C -1.011 173.815 174.900 -0.123 0.000 1.175 68 G CA -0.765 44.408 45.100 0.122 0.000 0.907 68 G HN 0.535 nan 8.290 nan 0.000 0.509 69 L N 0.994 121.871 121.223 -0.577 0.000 2.406 69 L HA 0.660 5.000 4.340 -0.001 0.000 0.270 69 L C -1.499 174.976 176.870 -0.659 0.000 0.982 69 L CA -0.940 53.356 54.840 -0.905 0.000 0.843 69 L CB 1.552 42.720 42.059 -1.485 0.000 1.225 69 L HN 0.412 nan 8.230 nan 0.000 0.412 70 L N 5.790 126.654 121.223 -0.598 0.000 2.325 70 L HA 0.579 4.918 4.340 -0.001 0.000 0.281 70 L C -1.413 175.222 176.870 -0.391 0.000 1.004 70 L CA -0.131 54.464 54.840 -0.409 0.000 0.823 70 L CB 1.634 43.509 42.059 -0.306 0.000 1.236 70 L HN 0.585 nan 8.230 nan 0.000 0.415 71 L N 4.899 125.940 121.223 -0.304 0.000 2.280 71 L HA 0.357 4.697 4.340 -0.001 0.000 0.287 71 L C 1.452 178.224 176.870 -0.163 0.000 1.023 71 L CA -0.209 54.492 54.840 -0.230 0.000 0.819 71 L CB 1.745 43.682 42.059 -0.203 0.000 1.212 71 L HN 0.857 nan 8.230 nan 0.000 0.420 72 T N 0.040 114.512 114.554 -0.137 0.000 2.759 72 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 72 T C 0.699 175.351 174.700 -0.080 0.000 1.042 72 T CA 0.916 62.955 62.100 -0.101 0.000 1.140 72 T CB 0.028 68.846 68.868 -0.083 0.000 0.864 72 T HN 0.606 nan 8.240 nan 0.000 0.455 73 A N 0.428 123.204 122.820 -0.073 0.000 2.604 73 A HA 0.752 5.071 4.320 -0.001 0.000 0.285 73 A C -0.069 177.486 177.584 -0.049 0.000 1.095 73 A CA -0.498 51.506 52.037 -0.054 0.000 0.842 73 A CB 0.460 19.435 19.000 -0.041 0.000 1.385 73 A HN 0.795 nan 8.150 nan 0.000 0.404 74 A N 2.238 125.028 122.820 -0.050 0.000 2.498 74 A HA 0.635 4.955 4.320 -0.001 0.000 0.239 74 A C -0.024 177.547 177.584 -0.021 0.000 1.068 74 A CA 0.461 52.474 52.037 -0.041 0.000 0.766 74 A CB 0.047 19.021 19.000 -0.043 0.000 1.003 74 A HN 0.973 nan 8.150 nan 0.000 0.497 75 L N 2.406 123.624 121.223 -0.008 0.000 2.309 75 L HA 0.396 4.736 4.340 -0.001 0.000 0.261 75 L C -1.634 175.244 176.870 0.012 0.000 1.021 75 L CA -2.070 52.770 54.840 0.001 0.000 0.823 75 L CB 2.304 44.365 42.059 0.003 0.000 1.366 75 L HN 0.421 nan 8.230 nan 0.000 0.423 76 P HA -0.164 nan 4.420 nan 0.000 0.216 76 P C 1.317 178.632 177.300 0.025 0.000 1.150 76 P CA 1.490 64.600 63.100 0.017 0.000 0.843 76 P CB -0.080 31.627 31.700 0.012 0.000 0.787 77 T N -4.285 110.283 114.554 0.024 0.000 3.051 77 T HA -0.090 4.260 4.350 -0.001 0.000 0.269 77 T C 1.220 175.949 174.700 0.047 0.000 1.127 77 T CA 0.937 63.053 62.100 0.027 0.000 1.107 77 T CB -0.786 68.095 68.868 0.022 0.000 0.898 77 T HN 0.071 nan 8.240 nan 0.000 0.517 78 D N 1.962 122.401 120.400 0.065 0.000 2.347 78 D HA 0.232 4.872 4.640 -0.001 0.000 0.215 78 D C 1.139 177.548 176.300 0.181 0.000 0.976 78 D CA 0.353 54.432 54.000 0.131 0.000 0.884 78 D CB -0.262 40.596 40.800 0.096 0.000 0.915 78 D HN 0.638 nan 8.370 nan 0.000 0.526 79 A N 0.372 123.255 122.820 0.106 0.000 2.483 79 A HA 0.500 4.819 4.320 -0.001 0.000 0.238 79 A C 1.052 178.684 177.584 0.081 0.000 1.070 79 A CA 0.833 52.934 52.037 0.107 0.000 0.770 79 A CB 0.291 19.326 19.000 0.058 0.000 1.008 79 A HN 0.312 nan 8.150 nan 0.000 0.497 80 G N -0.989 107.868 108.800 0.095 0.000 2.325 80 G HA2 0.357 4.317 3.960 -0.001 0.000 0.285 80 G HA3 0.357 4.317 3.960 -0.001 0.000 0.285 80 G C -1.127 173.794 174.900 0.034 0.000 1.303 80 G CA -0.302 44.803 45.100 0.008 0.000 0.970 80 G HN 1.409 nan 8.290 nan 0.000 0.490 81 V N 0.901 120.777 119.914 -0.063 0.000 2.394 81 V HA 0.619 4.739 4.120 -0.001 0.000 0.282 81 V C -0.685 175.340 176.094 -0.115 0.000 1.031 81 V CA -0.419 61.892 62.300 0.018 0.000 0.881 81 V CB 0.819 32.661 31.823 0.033 0.000 0.982 81 V HN 0.576 nan 8.190 nan 0.000 0.451 82 Y N 2.943 123.325 120.300 0.136 0.000 2.387 82 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 82 Y C 0.073 176.120 175.900 0.245 0.000 1.067 82 Y CA -0.850 57.383 58.100 0.222 0.000 1.114 82 Y CB 2.066 40.685 38.460 0.266 0.000 1.208 82 Y HN 0.334 nan 8.280 nan 0.000 0.458 83 V N 2.420 122.554 119.914 0.367 0.000 2.487 83 V HA 0.235 4.354 4.120 -0.001 0.000 0.298 83 V C -0.696 175.393 176.094 -0.008 0.000 1.028 83 V CA -1.089 61.318 62.300 0.177 0.000 0.860 83 V CB 1.594 33.507 31.823 0.150 0.000 0.991 83 V HN 0.955 nan 8.190 nan 0.000 0.427 84 c N 7.375 125.750 118.600 -0.375 0.000 2.281 84 c HA 0.606 5.175 4.570 -0.001 0.000 0.336 84 c C 0.339 174.160 174.090 -0.449 0.000 1.217 84 c CA -0.547 55.247 56.329 -0.892 0.000 1.730 84 c CB -0.649 41.159 42.510 -1.171 0.000 2.338 84 c HN 0.985 nan 8.230 nan 0.000 0.521 85 R N 5.078 125.300 120.500 -0.464 0.000 2.310 85 R HA 0.653 4.992 4.340 -0.001 0.000 0.324 85 R C -0.574 175.439 176.300 -0.478 0.000 0.955 85 R CA -0.132 55.651 56.100 -0.527 0.000 0.830 85 R CB 1.092 31.117 30.300 -0.458 0.000 1.154 85 R HN 0.873 nan 8.270 nan 0.000 0.458 86 A N 4.749 127.286 122.820 -0.471 0.000 2.317 86 A HA 0.573 4.893 4.320 -0.001 0.000 0.327 86 A C -0.776 176.597 177.584 -0.351 0.000 1.178 86 A CA -0.750 51.045 52.037 -0.404 0.000 0.817 86 A CB 0.985 19.725 19.000 -0.435 0.000 1.189 86 A HN 0.842 nan 8.150 nan 0.000 0.489 87 R N 2.056 122.399 120.500 -0.263 0.000 2.533 87 R HA 0.470 4.809 4.340 -0.001 0.000 0.288 87 R C -1.149 175.068 176.300 -0.137 0.000 1.039 87 R CA -0.408 55.579 56.100 -0.188 0.000 0.909 87 R CB 1.176 31.381 30.300 -0.157 0.000 1.195 87 R HN 0.995 nan 8.270 nan 0.000 0.438 88 N N 2.645 121.278 118.700 -0.112 0.000 3.229 88 N HA 0.325 5.064 4.740 -0.001 0.000 0.315 88 N C 0.161 175.635 175.510 -0.060 0.000 1.520 88 N CA -0.255 52.746 53.050 -0.081 0.000 0.769 88 N CB 0.594 39.033 38.487 -0.081 0.000 1.766 88 N HN 0.399 nan 8.380 nan 0.000 0.618 89 A N -0.529 122.263 122.820 -0.046 0.000 1.978 89 A HA 0.120 4.440 4.320 -0.001 0.000 0.220 89 A C 1.891 179.456 177.584 -0.032 0.000 1.170 89 A CA 2.272 54.289 52.037 -0.035 0.000 0.636 89 A CB -1.332 17.651 19.000 -0.028 0.000 0.810 89 A HN 0.886 nan 8.150 nan 0.000 0.448 90 A N -1.964 120.833 122.820 -0.038 0.000 2.132 90 A HA 0.506 4.825 4.320 -0.001 0.000 0.213 90 A C 1.213 178.777 177.584 -0.033 0.000 1.154 90 A CA 1.394 53.412 52.037 -0.033 0.000 0.753 90 A CB -0.325 18.654 19.000 -0.035 0.000 0.826 90 A HN 1.567 nan 8.150 nan 0.000 0.469 91 G N -1.355 107.418 108.800 -0.045 0.000 2.336 91 G HA2 0.464 4.424 3.960 -0.001 0.000 0.286 91 G HA3 0.464 4.424 3.960 -0.001 0.000 0.286 91 G C -1.827 173.035 174.900 -0.063 0.000 1.269 91 G CA -0.642 44.435 45.100 -0.037 0.000 0.873 91 G HN 0.151 nan 8.290 nan 0.000 0.494 92 E N -0.961 119.212 120.200 -0.044 0.000 2.340 92 E HA 0.647 4.996 4.350 -0.001 0.000 0.273 92 E C -0.677 175.878 176.600 -0.076 0.000 0.891 92 E CA -0.856 55.487 56.400 -0.095 0.000 0.757 92 E CB 2.574 32.265 29.700 -0.014 0.000 1.231 92 E HN 0.949 nan 8.360 nan 0.000 0.439 93 A N 2.103 124.790 122.820 -0.222 0.000 2.414 93 A HA 0.729 5.048 4.320 -0.001 0.000 0.306 93 A C -1.851 175.707 177.584 -0.044 0.000 1.054 93 A CA -0.510 51.465 52.037 -0.102 0.000 0.724 93 A CB 0.833 19.574 19.000 -0.432 0.000 1.267 93 A HN 0.575 nan 8.150 nan 0.000 0.418 94 Y N 0.193 120.666 120.300 0.287 0.000 2.442 94 Y HA 0.663 5.214 4.550 0.002 0.000 0.344 94 Y C 0.293 176.310 175.900 0.194 0.000 0.976 94 Y CA -0.314 57.912 58.100 0.210 0.000 1.040 94 Y CB 2.648 41.161 38.460 0.089 0.000 1.228 94 Y HN 0.986 nan 8.280 nan 0.000 0.451 95 A N 1.876 124.727 122.820 0.051 0.000 2.408 95 A HA 0.878 5.197 4.320 -0.001 0.000 0.295 95 A C -1.356 176.121 177.584 -0.178 0.000 1.040 95 A CA -0.528 51.362 52.037 -0.245 0.000 0.707 95 A CB 0.798 19.082 19.000 -1.193 0.000 1.235 95 A HN 0.839 nan 8.150 nan 0.000 0.418 96 A N 1.162 123.986 122.820 0.007 0.000 2.312 96 A HA 0.960 5.280 4.320 -0.001 0.000 0.328 96 A C 0.110 177.743 177.584 0.082 0.000 1.158 96 A CA 0.047 52.127 52.037 0.072 0.000 0.821 96 A CB 1.134 20.207 19.000 0.122 0.000 1.170 96 A HN 2.512 nan 8.150 nan 0.000 0.490 97 A N 0.295 123.207 122.820 0.154 0.000 2.549 97 A HA 0.794 5.113 4.320 -0.001 0.000 0.297 97 A C -0.313 177.404 177.584 0.221 0.000 1.061 97 A CA 0.066 52.200 52.037 0.163 0.000 0.690 97 A CB 1.206 20.269 19.000 0.105 0.000 1.287 97 A HN 2.282 nan 8.150 nan 0.000 0.402 98 A N 0.983 123.906 122.820 0.172 0.000 2.305 98 A HA 0.668 4.987 4.320 -0.001 0.000 0.322 98 A C -0.491 177.184 177.584 0.150 0.000 1.187 98 A CA -0.416 51.726 52.037 0.174 0.000 0.825 98 A CB 0.695 19.764 19.000 0.115 0.000 1.164 98 A HN 1.268 nan 8.150 nan 0.000 0.498 99 V N 2.541 122.573 119.914 0.196 0.000 2.394 99 V HA 0.443 4.563 4.120 -0.001 0.000 0.282 99 V C 0.229 176.380 176.094 0.095 0.000 1.031 99 V CA -0.174 62.194 62.300 0.114 0.000 0.881 99 V CB 1.428 33.325 31.823 0.124 0.000 0.982 99 V HN 0.931 nan 8.190 nan 0.000 0.451 100 T N 4.665 119.251 114.554 0.053 0.000 2.797 100 T HA 0.564 4.913 4.350 -0.001 0.000 0.279 100 T C -0.377 174.339 174.700 0.025 0.000 0.991 100 T CA -0.355 61.769 62.100 0.041 0.000 0.979 100 T CB 1.592 70.479 68.868 0.032 0.000 0.943 100 T HN 0.339 nan 8.240 nan 0.000 0.444 101 V N 5.227 125.155 119.914 0.024 0.000 2.384 101 V HA 0.468 4.587 4.120 -0.001 0.000 0.287 101 V C -0.235 175.865 176.094 0.010 0.000 1.020 101 V CA -0.807 61.501 62.300 0.013 0.000 0.850 101 V CB 1.160 32.992 31.823 0.015 0.000 0.987 101 V HN 0.711 nan 8.190 nan 0.000 0.436 102 L N 3.680 124.906 121.223 0.005 0.000 2.334 102 L HA 0.591 4.931 4.340 -0.001 0.000 0.275 102 L C 0.302 177.173 176.870 0.001 0.000 1.036 102 L CA -0.827 54.015 54.840 0.004 0.000 0.807 102 L CB 1.118 43.178 42.059 0.002 0.000 1.231 102 L HN 0.462 nan 8.230 nan 0.000 0.438 103 E N 1.866 122.067 120.200 0.002 0.000 2.373 103 E HA 0.225 4.574 4.350 -0.001 0.000 0.267 103 E C -1.990 174.609 176.600 -0.002 0.000 1.032 103 E CA -1.449 54.951 56.400 0.000 0.000 0.889 103 E CB 0.038 29.739 29.700 0.001 0.000 0.984 103 E HN 0.314 nan 8.360 nan 0.000 0.425 104 P HA 0.000 nan 4.420 nan 0.000 0.216 104 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 104 P CB 0.000 31.697 31.700 -0.005 0.000 0.726