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 3hxa_1_D DATA FIRST_RESID 4 DATA SEQUENCE KAHRLSAEER DQLLPNLRAV GWNELEGRDA IFKQFHFKDF NRAFGFMSRV DATA SEQUENCE ALQAEKLDHH PEWFNVYNKV HITLSTHECA GLSERDINLA SFIEQVAVSM 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.588 176.600 -0.021 0.000 0.988 4 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 4 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 5 A N 1.259 124.067 122.820 -0.020 0.000 2.477 5 A HA 0.721 5.041 4.320 0.000 0.000 0.246 5 A C 0.524 178.097 177.584 -0.018 0.000 1.078 5 A CA 0.831 52.852 52.037 -0.027 0.000 0.770 5 A CB -0.522 18.464 19.000 -0.023 0.000 1.011 5 A HN 2.371 nan 8.150 nan 0.000 0.494 6 H N 1.617 120.673 119.070 -0.023 0.000 2.865 6 H HA 0.688 5.244 4.556 0.000 0.000 0.362 6 H C 0.009 175.327 175.328 -0.016 0.000 1.114 6 H CA -0.694 55.345 56.048 -0.015 0.000 1.208 6 H CB 0.679 30.432 29.762 -0.015 0.000 1.727 6 H HN 0.948 nan 8.280 nan 0.000 0.534 7 R N 1.102 121.599 120.500 -0.006 0.000 2.756 7 R HA 0.199 4.539 4.340 0.000 0.000 0.264 7 R C -0.008 176.287 176.300 -0.008 0.000 1.026 7 R CA -0.223 55.875 56.100 -0.003 0.000 1.121 7 R CB 0.398 30.702 30.300 0.007 0.000 0.999 7 R HN 0.578 nan 8.270 nan 0.000 0.449 8 L N 2.113 123.330 121.223 -0.009 0.000 2.416 8 L HA 0.040 4.381 4.340 0.000 0.000 0.272 8 L C 1.059 177.926 176.870 -0.005 0.000 1.161 8 L CA -0.097 54.736 54.840 -0.012 0.000 0.845 8 L CB 0.776 42.827 42.059 -0.015 0.000 1.119 8 L HN 0.789 nan 8.230 nan 0.000 0.464 9 S N 2.195 117.891 115.700 -0.007 0.000 2.641 9 S HA 0.341 4.811 4.470 0.000 0.000 0.261 9 S C 1.143 175.742 174.600 -0.002 0.000 1.257 9 S CA -0.172 58.026 58.200 -0.003 0.000 0.983 9 S CB 1.391 64.587 63.200 -0.005 0.000 0.990 9 S HN 0.674 nan 8.310 nan 0.000 0.572 10 A N 0.549 123.369 122.820 0.001 0.000 1.933 10 A HA 0.080 4.400 4.320 0.000 0.000 0.218 10 A C 2.393 179.977 177.584 -0.000 0.000 1.175 10 A CA 1.957 53.995 52.037 0.002 0.000 0.628 10 A CB -2.016 16.987 19.000 0.004 0.000 0.814 10 A HN 1.168 nan 8.150 nan 0.000 0.444 11 E N 0.992 121.191 120.200 -0.003 0.000 2.031 11 E HA -0.246 4.104 4.350 0.000 0.000 0.193 11 E C 1.794 178.390 176.600 -0.008 0.000 0.994 11 E CA 1.550 57.948 56.400 -0.005 0.000 0.800 11 E CB -1.008 28.688 29.700 -0.005 0.000 0.752 11 E HN 0.946 nan 8.360 nan 0.000 0.447 12 E N 0.034 120.228 120.200 -0.010 0.000 2.268 12 E HA -0.156 4.195 4.350 0.000 0.000 0.195 12 E C 2.291 178.882 176.600 -0.016 0.000 0.995 12 E CA 0.889 57.280 56.400 -0.015 0.000 0.836 12 E CB -0.187 29.502 29.700 -0.020 0.000 0.763 12 E HN 0.453 nan 8.360 nan 0.000 0.491 13 R N 0.877 121.371 120.500 -0.010 0.000 2.073 13 R HA -0.053 4.287 4.340 0.000 0.000 0.229 13 R C 1.756 178.053 176.300 -0.006 0.000 1.120 13 R CA 1.526 57.622 56.100 -0.007 0.000 0.967 13 R CB -0.028 30.273 30.300 0.002 0.000 0.862 13 R HN 0.199 nan 8.270 nan 0.000 0.436 14 D N 0.091 120.489 120.400 -0.004 0.000 2.312 14 D HA -0.108 4.532 4.640 0.000 0.000 0.211 14 D C 1.995 178.292 176.300 -0.006 0.000 0.964 14 D CA 1.276 55.274 54.000 -0.002 0.000 0.877 14 D CB 0.230 41.030 40.800 -0.000 0.000 0.924 14 D HN 0.435 nan 8.370 nan 0.000 0.515 15 Q N -0.018 119.776 119.800 -0.010 0.000 2.392 15 Q HA 0.220 4.560 4.340 0.000 0.000 0.219 15 Q C 2.140 178.129 176.000 -0.019 0.000 0.895 15 Q CA 0.105 55.901 55.803 -0.013 0.000 0.929 15 Q CB -0.113 28.617 28.738 -0.013 0.000 1.077 15 Q HN 0.278 nan 8.270 nan 0.000 0.532 16 L N -0.800 120.409 121.223 -0.024 0.000 2.537 16 L HA 0.231 4.571 4.340 0.000 0.000 0.224 16 L C 2.379 179.224 176.870 -0.043 0.000 1.065 16 L CA 0.211 55.028 54.840 -0.037 0.000 0.860 16 L CB 0.190 42.221 42.059 -0.047 0.000 1.086 16 L HN 0.246 nan 8.230 nan 0.000 0.482 17 L N 0.838 122.043 121.223 -0.030 0.000 2.044 17 L HA -0.047 4.293 4.340 0.000 0.000 0.205 17 L C -0.181 176.682 176.870 -0.011 0.000 1.075 17 L CA 1.040 55.865 54.840 -0.025 0.000 0.747 17 L CB -1.730 40.325 42.059 -0.006 0.000 0.903 17 L HN 0.173 nan 8.230 nan 0.000 0.435 18 P HA -0.197 nan 4.420 nan 0.000 0.217 18 P C 0.760 178.063 177.300 0.004 0.000 1.151 18 P CA 1.596 64.697 63.100 0.002 0.000 0.849 18 P CB -0.255 31.446 31.700 0.000 0.000 0.787 19 N N 0.104 118.801 118.700 -0.005 0.000 2.166 19 N HA -0.085 4.656 4.740 0.000 0.000 0.186 19 N C 2.062 177.577 175.510 0.010 0.000 1.019 19 N CA 1.028 54.076 53.050 -0.002 0.000 0.856 19 N CB -0.891 37.587 38.487 -0.015 0.000 0.993 19 N HN 0.281 nan 8.380 nan 0.000 0.426 20 L N 0.422 121.640 121.223 -0.009 0.000 2.131 20 L HA 0.004 4.344 4.340 0.000 0.000 0.206 20 L C 2.525 179.476 176.870 0.135 0.000 1.087 20 L CA 0.512 55.359 54.840 0.012 0.000 0.767 20 L CB -0.182 41.779 42.059 -0.163 0.000 0.917 20 L HN 0.035 nan 8.230 nan 0.000 0.441 21 R N 1.281 121.826 120.500 0.075 0.000 2.096 21 R HA -0.103 4.237 4.340 0.000 0.000 0.235 21 R C 2.084 178.409 176.300 0.041 0.000 1.127 21 R CA 1.622 57.759 56.100 0.061 0.000 0.968 21 R CB -0.696 29.621 30.300 0.027 0.000 0.861 21 R HN 0.274 nan 8.270 nan 0.000 0.440 22 A N -0.087 122.755 122.820 0.037 0.000 2.178 22 A HA -0.040 4.280 4.320 0.000 0.000 0.218 22 A C 1.532 179.134 177.584 0.030 0.000 1.157 22 A CA 1.432 53.483 52.037 0.023 0.000 0.689 22 A CB -0.318 18.693 19.000 0.019 0.000 0.787 22 A HN 0.285 nan 8.150 nan 0.000 0.465 23 V N -5.396 114.561 119.914 0.072 0.000 3.276 23 V HA 0.635 4.755 4.120 0.000 0.000 0.319 23 V C 1.039 177.144 176.094 0.018 0.000 1.427 23 V CA 0.451 62.797 62.300 0.075 0.000 1.102 23 V CB -0.579 31.333 31.823 0.149 0.000 1.020 23 V HN 1.197 nan 8.190 nan 0.000 0.456 24 G N -0.874 107.907 108.800 -0.033 0.000 2.211 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 24 G C -0.341 174.358 174.900 -0.335 0.000 0.997 24 G CA -0.262 44.708 45.100 -0.217 0.000 0.652 24 G HN 0.500 nan 8.290 nan 0.000 0.500 25 W N 1.353 122.517 121.300 -0.227 0.000 2.261 25 W HA 0.684 5.344 4.660 0.000 0.000 0.323 25 W C 0.451 176.776 176.519 -0.324 0.000 1.243 25 W CA -0.215 56.959 57.345 -0.284 0.000 1.210 25 W CB 0.556 29.930 29.460 -0.143 0.000 1.149 25 W HN 0.163 nan 8.180 nan 0.000 0.562 26 N N 0.948 119.433 118.700 -0.357 0.000 2.312 26 N HA 0.269 5.009 4.740 0.000 0.000 0.296 26 N C -1.155 174.313 175.510 -0.070 0.000 1.193 26 N CA -1.029 51.845 53.050 -0.293 0.000 0.773 26 N CB 1.590 39.783 38.487 -0.489 0.000 1.435 26 N HN 0.364 nan 8.380 nan 0.000 0.484 27 E N 0.767 121.036 120.200 0.114 0.000 2.313 27 E HA 0.159 4.509 4.350 0.000 0.000 0.276 27 E C -0.763 176.069 176.600 0.386 0.000 1.031 27 E CA -0.661 55.871 56.400 0.220 0.000 0.857 27 E CB 1.103 30.889 29.700 0.144 0.000 1.040 27 E HN 0.252 nan 8.360 nan 0.000 0.408 28 L N 3.226 124.699 121.223 0.416 0.000 2.410 28 L HA 0.031 4.371 4.340 0.000 0.000 0.273 28 L C -0.142 176.832 176.870 0.174 0.000 1.152 28 L CA 0.428 55.465 54.840 0.328 0.000 0.855 28 L CB 0.425 42.622 42.059 0.230 0.000 1.129 28 L HN 0.441 nan 8.230 nan 0.000 0.463 29 E N 4.165 124.431 120.200 0.111 0.000 2.324 29 E HA 0.365 4.716 4.350 0.000 0.000 0.271 29 E C 0.911 177.536 176.600 0.042 0.000 1.028 29 E CA 0.576 57.019 56.400 0.072 0.000 0.890 29 E CB 0.352 30.080 29.700 0.048 0.000 1.004 29 E HN 0.936 nan 8.360 nan 0.000 0.431 30 G N 3.312 112.139 108.800 0.045 0.000 2.159 30 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 30 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 30 G C 0.257 175.180 174.900 0.038 0.000 0.977 30 G CA 0.521 45.640 45.100 0.032 0.000 0.652 30 G HN 0.530 nan 8.290 nan 0.000 0.531 31 R N -0.232 120.301 120.500 0.056 0.000 2.594 31 R HA 0.398 4.739 4.340 0.000 0.000 0.265 31 R C -1.906 174.443 176.300 0.083 0.000 1.070 31 R CA -0.625 55.512 56.100 0.062 0.000 0.909 31 R CB 0.942 31.279 30.300 0.061 0.000 1.243 31 R HN 0.026 nan 8.270 nan 0.000 0.455 32 D N 2.615 123.059 120.400 0.074 0.000 2.498 32 D HA 0.428 5.068 4.640 0.000 0.000 0.229 32 D C -1.274 175.086 176.300 0.099 0.000 1.188 32 D CA 0.514 54.561 54.000 0.079 0.000 1.028 32 D CB 0.440 41.275 40.800 0.058 0.000 1.087 32 D HN 0.668 nan 8.370 nan 0.000 0.510 33 A N 2.553 125.455 122.820 0.136 0.000 2.586 33 A HA 0.666 4.986 4.320 0.000 0.000 0.290 33 A C -0.935 176.796 177.584 0.246 0.000 1.086 33 A CA -0.886 51.256 52.037 0.175 0.000 0.665 33 A CB 0.834 19.944 19.000 0.184 0.000 1.279 33 A HN 0.427 nan 8.150 nan 0.000 0.423 34 I N -1.558 119.191 120.570 0.298 0.000 2.846 34 I HA 1.007 5.177 4.170 0.000 0.000 0.307 34 I C -0.729 175.754 176.117 0.610 0.000 1.053 34 I CA -0.986 60.551 61.300 0.396 0.000 1.050 34 I CB 2.022 40.201 38.000 0.298 0.000 1.239 34 I HN 0.917 nan 8.210 nan 0.000 0.439 35 F N 1.479 121.668 119.950 0.398 0.000 2.662 35 F HA 0.823 5.350 4.527 0.000 0.000 0.312 35 F C -1.323 174.315 175.800 -0.270 0.000 1.113 35 F CA -0.978 57.119 58.000 0.161 0.000 0.951 35 F CB 1.761 40.830 39.000 0.116 0.000 1.344 35 F HN 0.764 nan 8.300 nan 0.000 0.462 36 K N 2.013 121.986 120.400 -0.712 0.000 2.569 36 K HA 0.368 4.688 4.320 0.000 0.000 0.259 36 K C -2.050 174.092 176.600 -0.763 0.000 0.932 36 K CA -0.661 54.969 56.287 -1.095 0.000 0.833 36 K CB 2.168 33.438 32.500 -2.049 0.000 1.340 36 K HN 0.891 nan 8.250 nan 0.000 0.429 37 Q N 3.431 122.875 119.800 -0.593 0.000 2.278 37 Q HA 0.409 4.750 4.340 0.000 0.000 0.257 37 Q C -1.744 173.977 176.000 -0.466 0.000 0.928 37 Q CA -0.099 55.543 55.803 -0.268 0.000 0.932 37 Q CB 0.612 29.347 28.738 -0.005 0.000 1.221 37 Q HN 0.398 nan 8.270 nan 0.000 0.434 38 F N 2.328 122.184 119.950 -0.155 0.000 2.450 38 F HA 0.397 4.924 4.527 0.000 0.000 0.332 38 F C -0.276 175.295 175.800 -0.381 0.000 1.093 38 F CA -0.723 57.051 58.000 -0.376 0.000 1.003 38 F CB 1.568 40.261 39.000 -0.510 0.000 1.151 38 F HN 0.630 nan 8.300 nan 0.000 0.474 39 H N 2.538 121.290 119.070 -0.531 0.000 2.658 39 H HA 0.603 5.159 4.556 0.000 0.000 0.337 39 H C -1.513 173.426 175.328 -0.648 0.000 1.009 39 H CA -0.732 55.081 56.048 -0.392 0.000 1.231 39 H CB 0.845 30.484 29.762 -0.205 0.000 1.508 39 H HN 0.401 nan 8.280 nan 0.000 0.517 40 F N 2.459 122.148 119.950 -0.435 0.000 2.613 40 F HA 0.323 4.850 4.527 0.000 0.000 0.342 40 F C 1.702 177.289 175.800 -0.354 0.000 1.066 40 F CA -0.973 56.843 58.000 -0.307 0.000 1.002 40 F CB 1.241 40.072 39.000 -0.282 0.000 1.319 40 F HN 0.459 nan 8.300 nan 0.000 0.495 41 K N -0.572 119.842 120.400 0.024 0.000 2.057 41 K HA -0.094 4.226 4.320 0.000 0.000 0.206 41 K C -0.498 176.086 176.600 -0.027 0.000 1.050 41 K CA 1.726 58.020 56.287 0.012 0.000 0.935 41 K CB -0.046 32.484 32.500 0.050 0.000 0.715 41 K HN 0.812 nan 8.250 nan 0.000 0.439 42 D N -3.006 117.327 120.400 -0.112 0.000 2.752 42 D HA -0.016 4.624 4.640 0.000 0.000 0.313 42 D C 0.330 176.346 176.300 -0.473 0.000 1.225 42 D CA -0.739 53.070 54.000 -0.317 0.000 0.976 42 D CB -0.311 40.452 40.800 -0.062 0.000 1.443 42 D HN -0.092 nan 8.370 nan 0.000 0.515 43 F N 0.644 120.096 119.950 -0.829 0.000 2.206 43 F HA -0.021 4.506 4.527 0.000 0.000 0.298 43 F C 1.846 177.511 175.800 -0.226 0.000 1.090 43 F CA 1.560 59.254 58.000 -0.511 0.000 1.323 43 F CB -0.245 38.550 39.000 -0.341 0.000 1.028 43 F HN 0.422 nan 8.300 nan 0.000 0.492 44 N N 1.023 119.638 118.700 -0.143 0.000 2.061 44 N HA -0.248 4.492 4.740 0.000 0.000 0.193 44 N C 2.046 177.392 175.510 -0.272 0.000 1.030 44 N CA 1.811 54.758 53.050 -0.171 0.000 0.856 44 N CB -0.229 38.231 38.487 -0.044 0.000 1.023 44 N HN 0.370 nan 8.380 nan 0.000 0.424 45 R N 0.244 120.580 120.500 -0.273 0.000 2.066 45 R HA 0.013 4.353 4.340 0.000 0.000 0.232 45 R C 2.408 178.293 176.300 -0.691 0.000 1.131 45 R CA 1.240 57.123 56.100 -0.361 0.000 0.955 45 R CB -0.385 29.779 30.300 -0.227 0.000 0.851 45 R HN 0.260 nan 8.270 nan 0.000 0.432 46 A N 0.649 123.042 122.820 -0.712 0.000 1.908 46 A HA -0.202 4.118 4.320 0.000 0.000 0.218 46 A C 1.929 179.173 177.584 -0.566 0.000 1.181 46 A CA 1.249 52.815 52.037 -0.785 0.000 0.627 46 A CB -0.587 18.225 19.000 -0.314 0.000 0.818 46 A HN 0.332 nan 8.150 nan 0.000 0.445 47 F N 0.798 120.257 119.950 -0.819 0.000 2.367 47 F HA 0.120 4.647 4.527 0.000 0.000 0.298 47 F C 2.299 177.833 175.800 -0.443 0.000 1.094 47 F CA 0.865 58.432 58.000 -0.723 0.000 1.409 47 F CB -0.481 37.890 39.000 -1.049 0.000 1.064 47 F HN 0.214 nan 8.300 nan 0.000 0.528 48 G N -0.418 108.162 108.800 -0.367 0.000 2.408 48 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 48 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 48 G C 1.653 176.380 174.900 -0.289 0.000 1.150 48 G CA 0.802 45.734 45.100 -0.279 0.000 0.776 48 G HN 0.427 nan 8.290 nan 0.000 0.542 49 F N 1.274 120.907 119.950 -0.528 0.000 2.102 49 F HA 0.004 4.532 4.527 0.000 0.000 0.298 49 F C 2.708 178.310 175.800 -0.330 0.000 1.105 49 F CA 1.677 59.403 58.000 -0.458 0.000 1.239 49 F CB -0.202 38.341 39.000 -0.762 0.000 0.991 49 F HN 0.076 nan 8.300 nan 0.000 0.474 50 M N -0.256 119.021 119.600 -0.537 0.000 2.117 50 M HA -0.227 4.253 4.480 0.000 0.000 0.262 50 M C 2.288 178.317 176.300 -0.450 0.000 1.065 50 M CA 1.892 56.807 55.300 -0.641 0.000 1.114 50 M CB -0.612 31.390 32.600 -0.997 0.000 1.361 50 M HN 0.114 nan 8.290 nan 0.000 0.408 51 S N 0.127 115.462 115.700 -0.609 0.000 2.359 51 S HA -0.116 4.355 4.470 0.000 0.000 0.224 51 S C 1.852 176.338 174.600 -0.189 0.000 1.035 51 S CA 1.190 59.153 58.200 -0.395 0.000 1.018 51 S CB -0.343 62.636 63.200 -0.367 0.000 0.876 51 S HN 0.440 nan 8.310 nan 0.000 0.448 52 R N 0.394 120.794 120.500 -0.168 0.000 2.092 52 R HA -0.012 4.328 4.340 0.000 0.000 0.231 52 R C 2.190 178.513 176.300 0.038 0.000 1.119 52 R CA 1.129 57.209 56.100 -0.033 0.000 0.970 52 R CB -0.555 29.742 30.300 -0.005 0.000 0.864 52 R HN 0.268 nan 8.270 nan 0.000 0.440 53 V N 0.972 120.851 119.914 -0.058 0.000 2.427 53 V HA -0.185 3.936 4.120 0.000 0.000 0.248 53 V C 2.436 178.464 176.094 -0.110 0.000 1.051 53 V CA 1.792 64.071 62.300 -0.035 0.000 1.048 53 V CB -0.563 31.169 31.823 -0.151 0.000 0.666 53 V HN 0.367 nan 8.190 nan 0.000 0.456 54 A N -0.020 122.794 122.820 -0.011 0.000 1.902 54 A HA -0.166 4.154 4.320 0.000 0.000 0.217 54 A C 2.213 179.742 177.584 -0.092 0.000 1.181 54 A CA 1.774 53.806 52.037 -0.008 0.000 0.623 54 A CB -0.528 18.515 19.000 0.073 0.000 0.818 54 A HN 0.496 nan 8.150 nan 0.000 0.443 55 L N -1.223 119.942 121.223 -0.097 0.000 2.017 55 L HA -0.245 4.095 4.340 0.000 0.000 0.208 55 L C 2.869 179.616 176.870 -0.205 0.000 1.073 55 L CA 1.809 56.582 54.840 -0.112 0.000 0.745 55 L CB -0.451 41.561 42.059 -0.078 0.000 0.894 55 L HN 0.447 nan 8.230 nan 0.000 0.432 56 Q N -0.019 119.583 119.800 -0.330 0.000 2.119 56 Q HA -0.131 4.209 4.340 0.000 0.000 0.201 56 Q C 2.176 177.912 176.000 -0.440 0.000 0.972 56 Q CA 1.728 57.199 55.803 -0.553 0.000 0.847 56 Q CB -0.197 27.812 28.738 -1.215 0.000 0.903 56 Q HN 0.440 nan 8.270 nan 0.000 0.433 57 A N 0.407 122.985 122.820 -0.404 0.000 1.908 57 A HA -0.192 4.128 4.320 0.000 0.000 0.218 57 A C 1.973 179.246 177.584 -0.519 0.000 1.181 57 A CA 1.700 53.423 52.037 -0.524 0.000 0.627 57 A CB -0.533 18.119 19.000 -0.580 0.000 0.818 57 A HN 0.352 nan 8.150 nan 0.000 0.445 58 E N -0.375 119.654 120.200 -0.286 0.000 2.107 58 E HA -0.143 4.208 4.350 0.000 0.000 0.191 58 E C 1.987 178.510 176.600 -0.129 0.000 0.982 58 E CA 1.165 57.488 56.400 -0.128 0.000 0.809 58 E CB -0.245 29.435 29.700 -0.033 0.000 0.756 58 E HN 0.745 nan 8.360 nan 0.000 0.459 59 K N 0.689 120.987 120.400 -0.170 0.000 2.097 59 K HA -0.078 4.242 4.320 0.000 0.000 0.206 59 K C 1.950 178.464 176.600 -0.144 0.000 1.049 59 K CA 0.897 57.095 56.287 -0.148 0.000 0.933 59 K CB 0.045 32.434 32.500 -0.185 0.000 0.717 59 K HN 0.076 nan 8.250 nan 0.000 0.442 60 L N -0.020 121.090 121.223 -0.189 0.000 2.554 60 L HA 0.060 4.400 4.340 0.000 0.000 0.225 60 L C 0.141 176.949 176.870 -0.105 0.000 1.104 60 L CA 0.032 54.782 54.840 -0.150 0.000 0.866 60 L CB 0.013 41.967 42.059 -0.174 0.000 1.047 60 L HN 0.263 nan 8.230 nan 0.000 0.468 61 D N 0.658 120.978 120.400 -0.133 0.000 2.699 61 D HA -0.282 4.358 4.640 0.000 0.000 0.239 61 D C -0.257 176.046 176.300 0.006 0.000 1.136 61 D CA 0.775 54.755 54.000 -0.035 0.000 0.668 61 D CB -1.118 39.703 40.800 0.036 0.000 1.060 61 D HN 0.488 nan 8.370 nan 0.000 0.429 62 H N -0.019 118.843 119.070 -0.345 0.000 3.018 62 H HA 0.508 5.065 4.556 0.000 0.000 0.334 62 H C -1.030 174.040 175.328 -0.429 0.000 0.983 62 H CA -0.596 55.321 56.048 -0.220 0.000 1.363 62 H CB 0.661 30.319 29.762 -0.173 0.000 1.668 62 H HN 0.156 nan 8.280 nan 0.000 0.513 63 H N 4.585 123.377 119.070 -0.463 0.000 2.529 63 H HA 0.398 4.954 4.556 0.000 0.000 0.348 63 H C -2.140 172.880 175.328 -0.513 0.000 1.152 63 H CA -1.870 53.919 56.048 -0.432 0.000 1.202 63 H CB 1.135 30.724 29.762 -0.288 0.000 1.562 63 H HN 0.514 nan 8.280 nan 0.000 0.515 64 P HA 0.166 nan 4.420 nan 0.000 0.279 64 P C -0.841 176.233 177.300 -0.377 0.000 1.252 64 P CA -0.669 62.140 63.100 -0.484 0.000 0.811 64 P CB 1.422 32.645 31.700 -0.796 0.000 1.035 65 E N 1.564 121.718 120.200 -0.077 0.000 2.035 65 E HA 0.291 4.641 4.350 0.000 0.000 0.271 65 E C -0.848 175.953 176.600 0.336 0.000 0.953 65 E CA -0.441 56.026 56.400 0.111 0.000 0.777 65 E CB 0.450 30.237 29.700 0.146 0.000 1.104 65 E HN 0.395 nan 8.360 nan 0.000 0.408 66 W N 3.213 124.655 121.300 0.238 0.000 2.950 66 W HA 0.620 5.280 4.660 0.000 0.000 0.340 66 W C -1.740 174.994 176.519 0.358 0.000 1.139 66 W CA -2.105 55.428 57.345 0.314 0.000 1.188 66 W CB -0.034 29.585 29.460 0.265 0.000 1.426 66 W HN 0.250 nan 8.180 nan 0.000 0.531 67 F N 3.739 123.942 119.950 0.421 0.000 2.493 67 F HA 0.497 5.024 4.527 0.000 0.000 0.329 67 F C -0.743 175.175 175.800 0.195 0.000 1.126 67 F CA -1.037 57.104 58.000 0.235 0.000 0.937 67 F CB 1.300 40.406 39.000 0.176 0.000 1.146 67 F HN 0.533 nan 8.300 nan 0.000 0.442 68 N N 5.242 123.596 118.700 -0.577 0.000 2.258 68 N HA 0.612 5.352 4.740 0.000 0.000 0.299 68 N C -2.321 172.867 175.510 -0.536 0.000 1.047 68 N CA -0.417 52.396 53.050 -0.394 0.000 0.814 68 N CB 2.385 40.768 38.487 -0.174 0.000 1.413 68 N HN 0.462 nan 8.380 nan 0.000 0.478 69 V N 5.276 125.039 119.914 -0.252 0.000 2.498 69 V HA 0.247 4.367 4.120 0.000 0.000 0.283 69 V C -0.034 176.144 176.094 0.141 0.000 1.015 69 V CA -0.442 61.798 62.300 -0.100 0.000 0.867 69 V CB 0.078 31.874 31.823 -0.045 0.000 1.025 69 V HN 0.925 nan 8.190 nan 0.000 0.441 70 Y N 5.130 125.441 120.300 0.018 0.000 2.817 70 Y HA -0.459 4.091 4.550 0.000 0.000 0.471 70 Y C 1.699 177.752 175.900 0.255 0.000 1.142 70 Y CA 2.618 60.785 58.100 0.111 0.000 2.725 70 Y CB -0.682 37.793 38.460 0.025 0.000 1.169 70 Y HN 0.819 nan 8.280 nan 0.000 0.619 71 N N 2.029 120.616 118.700 -0.188 0.000 2.383 71 N HA 0.112 4.852 4.740 0.000 0.000 0.192 71 N C -0.746 174.754 175.510 -0.017 0.000 1.141 71 N CA 0.803 53.711 53.050 -0.235 0.000 0.851 71 N CB -0.060 38.214 38.487 -0.355 0.000 0.976 71 N HN 0.542 nan 8.380 nan 0.000 0.465 72 K N 0.152 120.614 120.400 0.104 0.000 2.221 72 K HA 0.562 4.882 4.320 0.000 0.000 0.258 72 K C -1.188 175.543 176.600 0.218 0.000 0.944 72 K CA -0.848 55.546 56.287 0.177 0.000 0.823 72 K CB 2.896 35.536 32.500 0.233 0.000 1.113 72 K HN -0.201 nan 8.250 nan 0.000 0.431 73 V N 2.893 122.998 119.914 0.319 0.000 2.482 73 V HA 0.140 4.260 4.120 0.000 0.000 0.295 73 V C -0.788 175.620 176.094 0.522 0.000 1.026 73 V CA -0.898 61.633 62.300 0.385 0.000 0.856 73 V CB 1.283 33.391 31.823 0.476 0.000 1.001 73 V HN 0.762 nan 8.190 nan 0.000 0.424 74 H N 6.040 125.376 119.070 0.443 0.000 2.519 74 H HA 0.617 5.173 4.556 0.000 0.000 0.316 74 H C -1.193 174.454 175.328 0.532 0.000 1.065 74 H CA -0.456 55.866 56.048 0.456 0.000 1.264 74 H CB 1.416 31.427 29.762 0.416 0.000 1.413 74 H HN 0.573 nan 8.280 nan 0.000 0.465 75 I N 4.463 125.245 120.570 0.354 0.000 2.433 75 I HA 0.169 4.339 4.170 0.000 0.000 0.292 75 I C -0.052 176.317 176.117 0.419 0.000 1.001 75 I CA -0.562 61.034 61.300 0.493 0.000 1.119 75 I CB 2.120 40.468 38.000 0.579 0.000 1.289 75 I HN 0.464 nan 8.210 nan 0.000 0.438 76 T N 6.964 121.799 114.554 0.468 0.000 2.824 76 T HA 0.638 4.989 4.350 0.000 0.000 0.282 76 T C -0.451 174.449 174.700 0.333 0.000 0.993 76 T CA -0.496 61.871 62.100 0.445 0.000 0.967 76 T CB 1.433 70.528 68.868 0.378 0.000 0.960 76 T HN 0.277 nan 8.240 nan 0.000 0.441 77 L N 2.320 123.748 121.223 0.343 0.000 2.362 77 L HA 0.842 5.183 4.340 0.000 0.000 0.275 77 L C -0.095 176.880 176.870 0.175 0.000 0.998 77 L CA -0.643 54.322 54.840 0.208 0.000 0.820 77 L CB 2.039 44.209 42.059 0.186 0.000 1.270 77 L HN 0.638 nan 8.230 nan 0.000 0.415 78 S N 0.538 116.319 115.700 0.135 0.000 2.578 78 S HA 0.496 4.966 4.470 0.000 0.000 0.272 78 S C -1.167 173.530 174.600 0.161 0.000 1.145 78 S CA -0.445 57.837 58.200 0.136 0.000 0.835 78 S CB 2.107 65.374 63.200 0.112 0.000 1.104 78 S HN 0.520 nan 8.310 nan 0.000 0.458 79 T N 2.949 117.604 114.554 0.169 0.000 2.753 79 T HA 0.457 4.807 4.350 0.000 0.000 0.297 79 T C 1.477 176.242 174.700 0.108 0.000 0.981 79 T CA 0.380 62.602 62.100 0.203 0.000 0.956 79 T CB 0.625 69.574 68.868 0.136 0.000 0.936 79 T HN 0.843 nan 8.240 nan 0.000 0.463 80 H N 1.982 121.107 119.070 0.091 0.000 2.352 80 H HA -0.070 4.486 4.556 0.000 0.000 0.299 80 H C 1.996 177.352 175.328 0.048 0.000 1.097 80 H CA 2.272 58.354 56.048 0.055 0.000 1.311 80 H CB -0.550 29.236 29.762 0.040 0.000 1.377 80 H HN 0.796 nan 8.280 nan 0.000 0.504 81 E N -0.048 120.184 120.200 0.053 0.000 2.147 81 E HA -0.173 4.177 4.350 0.000 0.000 0.199 81 E C 1.763 178.380 176.600 0.027 0.000 1.005 81 E CA 1.922 58.343 56.400 0.036 0.000 0.810 81 E CB -0.330 29.390 29.700 0.034 0.000 0.736 81 E HN 0.901 nan 8.360 nan 0.000 0.460 82 C N -1.938 117.381 119.300 0.031 0.000 2.994 82 C HA 0.799 5.259 4.460 0.000 0.000 0.284 82 C C 0.825 175.831 174.990 0.028 0.000 1.404 82 C CA -0.406 58.626 59.018 0.023 0.000 1.775 82 C CB -0.436 27.312 27.740 0.014 0.000 2.458 82 C HN 0.359 nan 8.230 nan 0.000 0.593 83 A N -0.045 122.796 122.820 0.035 0.000 2.560 83 A HA 0.319 4.639 4.320 0.000 0.000 0.299 83 A C 0.899 178.507 177.584 0.041 0.000 1.484 83 A CA 1.561 53.620 52.037 0.037 0.000 0.749 83 A CB -1.581 17.437 19.000 0.029 0.000 1.072 83 A HN 2.560 nan 8.150 nan 0.000 0.426 84 G N -1.892 106.938 108.800 0.049 0.000 2.315 84 G HA2 0.511 4.472 3.960 0.000 0.000 0.294 84 G HA3 0.511 4.472 3.960 0.000 0.000 0.294 84 G C -0.700 174.232 174.900 0.054 0.000 1.300 84 G CA -0.582 44.548 45.100 0.050 0.000 0.843 84 G HN 0.916 nan 8.290 nan 0.000 0.527 85 L N 1.414 122.665 121.223 0.047 0.000 2.416 85 L HA 0.511 4.851 4.340 0.000 0.000 0.272 85 L C 1.022 177.895 176.870 0.005 0.000 1.161 85 L CA 0.127 54.988 54.840 0.035 0.000 0.845 85 L CB 1.097 43.173 42.059 0.029 0.000 1.119 85 L HN 0.844 nan 8.230 nan 0.000 0.464 86 S N 0.362 116.049 115.700 -0.021 0.000 2.732 86 S HA 0.495 4.965 4.470 0.000 0.000 0.293 86 S C 0.663 175.206 174.600 -0.094 0.000 1.159 86 S CA -0.112 58.055 58.200 -0.055 0.000 0.847 86 S CB 1.568 64.727 63.200 -0.068 0.000 1.169 86 S HN 0.581 nan 8.310 nan 0.000 0.501 87 E N 0.481 120.620 120.200 -0.102 0.000 2.267 87 E HA -0.119 4.231 4.350 0.000 0.000 0.197 87 E C 1.871 178.370 176.600 -0.169 0.000 0.998 87 E CA 1.647 57.979 56.400 -0.113 0.000 0.830 87 E CB -0.850 28.794 29.700 -0.094 0.000 0.751 87 E HN 0.697 nan 8.360 nan 0.000 0.491 88 R N 0.198 120.542 120.500 -0.260 0.000 2.092 88 R HA -0.070 4.271 4.340 0.000 0.000 0.231 88 R C 1.983 178.041 176.300 -0.403 0.000 1.119 88 R CA 1.430 57.252 56.100 -0.464 0.000 0.970 88 R CB -0.041 29.736 30.300 -0.872 0.000 0.864 88 R HN 0.454 nan 8.270 nan 0.000 0.440 89 D N 0.615 120.881 120.400 -0.223 0.000 2.149 89 D HA -0.099 4.541 4.640 0.000 0.000 0.201 89 D C 1.957 178.179 176.300 -0.129 0.000 0.972 89 D CA 0.881 54.862 54.000 -0.030 0.000 0.835 89 D CB 0.048 40.867 40.800 0.032 0.000 0.966 89 D HN 0.092 nan 8.370 nan 0.000 0.476 90 I N 1.849 122.331 120.570 -0.146 0.000 2.179 90 I HA -0.214 3.956 4.170 0.000 0.000 0.242 90 I C 2.200 178.230 176.117 -0.145 0.000 1.088 90 I CA 0.904 62.104 61.300 -0.166 0.000 1.357 90 I CB -1.221 36.705 38.000 -0.123 0.000 1.051 90 I HN 0.081 nan 8.210 nan 0.000 0.409 91 N N 1.388 120.018 118.700 -0.116 0.000 2.120 91 N HA -0.196 4.545 4.740 0.000 0.000 0.188 91 N C 2.004 177.495 175.510 -0.030 0.000 1.024 91 N CA 1.196 54.201 53.050 -0.074 0.000 0.852 91 N CB -0.029 38.403 38.487 -0.092 0.000 1.003 91 N HN 0.202 nan 8.380 nan 0.000 0.424 92 L N 1.435 122.636 121.223 -0.038 0.000 2.093 92 L HA 0.059 4.399 4.340 0.000 0.000 0.208 92 L C 2.392 179.290 176.870 0.047 0.000 1.085 92 L CA 1.626 56.482 54.840 0.027 0.000 0.755 92 L CB -0.940 41.159 42.059 0.065 0.000 0.904 92 L HN 0.201 nan 8.230 nan 0.000 0.435 93 A N -1.582 121.167 122.820 -0.119 0.000 1.902 93 A HA -0.224 4.096 4.320 0.000 0.000 0.217 93 A C 2.528 180.070 177.584 -0.071 0.000 1.181 93 A CA 1.853 53.711 52.037 -0.298 0.000 0.623 93 A CB -1.107 17.361 19.000 -0.886 0.000 0.818 93 A HN 0.515 nan 8.150 nan 0.000 0.443 94 S N -1.521 114.144 115.700 -0.058 0.000 2.368 94 S HA -0.179 4.291 4.470 0.000 0.000 0.225 94 S C 1.776 176.425 174.600 0.082 0.000 1.030 94 S CA 1.689 59.897 58.200 0.012 0.000 0.999 94 S CB -0.524 62.676 63.200 -0.000 0.000 0.844 94 S HN 0.591 nan 8.310 nan 0.000 0.459 95 F N 1.758 121.705 119.950 -0.005 0.000 2.146 95 F HA 0.056 4.584 4.527 0.000 0.000 0.298 95 F C 1.852 177.684 175.800 0.053 0.000 1.096 95 F CA 1.465 59.469 58.000 0.006 0.000 1.275 95 F CB -0.349 38.630 39.000 -0.035 0.000 1.008 95 F HN 0.211 nan 8.300 nan 0.000 0.480 96 I N 0.277 120.974 120.570 0.212 0.000 2.208 96 I HA -0.279 3.891 4.170 0.000 0.000 0.245 96 I C 2.343 178.603 176.117 0.238 0.000 1.097 96 I CA 1.240 62.664 61.300 0.206 0.000 1.363 96 I CB -0.531 37.706 38.000 0.394 0.000 1.051 96 I HN 0.154 nan 8.210 nan 0.000 0.413 97 E N 0.642 121.014 120.200 0.286 0.000 2.077 97 E HA -0.248 4.102 4.350 0.000 0.000 0.193 97 E C 2.168 178.843 176.600 0.125 0.000 0.989 97 E CA 1.268 57.847 56.400 0.299 0.000 0.800 97 E CB -0.301 29.557 29.700 0.264 0.000 0.746 97 E HN 0.596 nan 8.360 nan 0.000 0.452 98 Q N 0.153 119.935 119.800 -0.030 0.000 2.061 98 Q HA -0.134 4.207 4.340 0.000 0.000 0.204 98 Q C 2.366 178.293 176.000 -0.121 0.000 0.984 98 Q CA 1.597 57.330 55.803 -0.116 0.000 0.846 98 Q CB -0.093 28.491 28.738 -0.256 0.000 0.902 98 Q HN 0.131 nan 8.270 nan 0.000 0.421 99 V N 0.756 120.548 119.914 -0.203 0.000 2.358 99 V HA -0.249 3.871 4.120 0.000 0.000 0.246 99 V C 2.244 178.436 176.094 0.165 0.000 1.047 99 V CA 1.685 63.943 62.300 -0.070 0.000 1.035 99 V CB -0.989 30.760 31.823 -0.123 0.000 0.658 99 V HN 0.383 nan 8.190 nan 0.000 0.452 100 A N 0.063 123.044 122.820 0.268 0.000 1.877 100 A HA -0.161 4.159 4.320 0.000 0.000 0.216 100 A C 2.380 180.063 177.584 0.166 0.000 1.186 100 A CA 2.053 54.239 52.037 0.248 0.000 0.620 100 A CB -0.760 18.427 19.000 0.311 0.000 0.822 100 A HN 0.333 nan 8.150 nan 0.000 0.443 101 V N 1.222 121.212 119.914 0.127 0.000 2.469 101 V HA -0.248 3.872 4.120 0.000 0.000 0.251 101 V C 2.864 178.993 176.094 0.058 0.000 1.064 101 V CA 2.285 64.632 62.300 0.078 0.000 1.066 101 V CB -0.992 30.865 31.823 0.057 0.000 0.667 101 V HN 0.827 nan 8.190 nan 0.000 0.461 102 S N -1.316 114.416 115.700 0.053 0.000 2.507 102 S HA 0.059 4.529 4.470 0.000 0.000 0.235 102 S C 0.788 175.418 174.600 0.051 0.000 0.988 102 S CA 0.591 58.812 58.200 0.036 0.000 0.944 102 S CB -0.254 62.955 63.200 0.014 0.000 0.762 102 S HN 0.536 nan 8.310 nan 0.000 0.526 103 M N 0.000 119.653 119.600 0.088 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.364 55.300 0.107 0.000 0.988 103 M CB 0.000 32.695 32.600 0.158 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411