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 1xr8_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.162 176.117 0.075 0.000 1.063 1 I CA 0.000 61.312 61.300 0.021 0.000 1.566 1 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 2 Q N 2.124 122.022 119.800 0.163 0.000 2.798 2 Q HA -0.036 4.303 4.340 -0.002 0.000 0.167 2 Q C -0.792 175.331 176.000 0.205 0.000 1.478 2 Q CA 0.945 56.887 55.803 0.233 0.000 0.498 2 Q CB -0.312 28.531 28.738 0.175 0.000 0.665 2 Q HN 0.651 nan 8.270 nan 0.000 0.319 3 R N 1.223 121.885 120.500 0.270 0.000 2.686 3 R HA 0.594 4.933 4.340 -0.002 0.000 0.283 3 R C -0.492 175.905 176.300 0.162 0.000 0.978 3 R CA -0.823 55.391 56.100 0.189 0.000 0.897 3 R CB 2.317 32.720 30.300 0.171 0.000 1.192 3 R HN 0.452 nan 8.270 nan 0.000 0.457 4 T N 2.986 117.601 114.554 0.103 0.000 2.889 4 T HA 0.345 4.694 4.350 -0.002 0.000 0.291 4 T C -2.250 172.451 174.700 0.002 0.000 0.995 4 T CA -2.021 60.099 62.100 0.033 0.000 1.092 4 T CB 0.818 69.729 68.868 0.071 0.000 0.954 4 T HN 0.270 nan 8.240 nan 0.000 0.506 5 P HA 0.179 nan 4.420 nan 0.000 0.268 5 P C -0.618 176.700 177.300 0.029 0.000 1.204 5 P CA -0.090 63.005 63.100 -0.008 0.000 0.768 5 P CB 0.386 31.938 31.700 -0.246 0.000 0.842 6 K N 2.789 123.236 120.400 0.079 0.000 2.185 6 K HA 0.513 4.831 4.320 -0.002 0.000 0.271 6 K C 0.074 176.705 176.600 0.050 0.000 1.013 6 K CA -0.455 55.870 56.287 0.063 0.000 0.943 6 K CB 0.585 33.131 32.500 0.076 0.000 0.998 6 K HN 0.438 nan 8.250 nan 0.000 0.468 7 I N 2.082 122.693 120.570 0.069 0.000 2.534 7 I HA 0.193 4.362 4.170 -0.002 0.000 0.288 7 I C -0.796 175.419 176.117 0.163 0.000 1.077 7 I CA -0.687 60.666 61.300 0.087 0.000 1.051 7 I CB 2.058 40.086 38.000 0.046 0.000 1.234 7 I HN 0.417 nan 8.210 nan 0.000 0.425 8 Q N 5.232 125.195 119.800 0.273 0.000 2.323 8 Q HA 0.687 5.026 4.340 -0.002 0.000 0.271 8 Q C -1.412 174.874 176.000 0.477 0.000 1.048 8 Q CA -0.914 55.109 55.803 0.367 0.000 0.792 8 Q CB 3.643 32.604 28.738 0.372 0.000 1.280 8 Q HN 0.412 nan 8.270 nan 0.000 0.441 9 V N 2.955 123.129 119.914 0.434 0.000 2.495 9 V HA 0.694 4.813 4.120 -0.002 0.000 0.298 9 V C -0.946 175.454 176.094 0.509 0.000 1.031 9 V CA -0.731 61.750 62.300 0.303 0.000 0.871 9 V CB 0.488 32.449 31.823 0.231 0.000 0.988 9 V HN 0.815 nan 8.190 nan 0.000 0.432 10 Y N 1.273 121.674 120.300 0.169 0.000 2.852 10 Y HA 0.752 5.301 4.550 -0.001 0.000 0.350 10 Y C -0.503 175.398 175.900 0.002 0.000 1.272 10 Y CA -1.184 57.084 58.100 0.281 0.000 1.086 10 Y CB 0.830 39.429 38.460 0.232 0.000 1.408 10 Y HN 0.577 nan 8.280 nan 0.000 0.447 11 S N 0.522 116.372 115.700 0.249 0.000 2.537 11 S HA 0.476 4.945 4.470 -0.002 0.000 0.301 11 S C 0.660 175.368 174.600 0.180 0.000 1.092 11 S CA -0.596 57.662 58.200 0.097 0.000 1.048 11 S CB 2.370 65.758 63.200 0.313 0.000 1.053 11 S HN 1.017 nan 8.310 nan 0.000 0.501 12 R N 0.838 121.373 120.500 0.058 0.000 2.096 12 R HA -0.118 4.220 4.340 -0.002 0.000 0.240 12 R C -0.084 176.109 176.300 -0.178 0.000 1.139 12 R CA 1.584 57.626 56.100 -0.097 0.000 0.952 12 R CB -0.330 29.814 30.300 -0.261 0.000 0.854 12 R HN 0.848 nan 8.270 nan 0.000 0.436 13 H N -0.882 118.293 119.070 0.175 0.000 2.651 13 H HA 0.356 4.910 4.556 -0.002 0.000 0.353 13 H C -2.324 173.111 175.328 0.178 0.000 1.178 13 H CA -2.579 53.555 56.048 0.144 0.000 1.224 13 H CB 1.210 31.038 29.762 0.111 0.000 1.702 13 H HN 0.064 nan 8.280 nan 0.000 0.550 14 P HA -0.001 nan 4.420 nan 0.000 0.262 14 P C -0.937 176.503 177.300 0.234 0.000 1.182 14 P CA 0.160 63.397 63.100 0.229 0.000 0.761 14 P CB 0.297 32.090 31.700 0.154 0.000 0.795 15 A N 3.522 126.513 122.820 0.286 0.000 2.409 15 A HA 0.345 4.664 4.320 -0.002 0.000 0.267 15 A C 0.344 178.027 177.584 0.164 0.000 1.127 15 A CA -0.158 52.052 52.037 0.288 0.000 0.795 15 A CB -0.348 18.985 19.000 0.555 0.000 1.061 15 A HN 0.619 nan 8.150 nan 0.000 0.502 16 E N 3.346 123.601 120.200 0.091 0.000 2.199 16 E HA 0.347 4.695 4.350 -0.002 0.000 0.265 16 E C -0.905 175.711 176.600 0.027 0.000 0.882 16 E CA -1.039 55.394 56.400 0.056 0.000 0.759 16 E CB 0.802 30.523 29.700 0.034 0.000 1.148 16 E HN 0.495 nan 8.360 nan 0.000 0.412 17 N N 2.477 121.203 118.700 0.043 0.000 2.293 17 N HA 0.091 4.830 4.740 -0.002 0.000 0.253 17 N C 1.182 176.691 175.510 -0.002 0.000 1.248 17 N CA 1.746 54.815 53.050 0.032 0.000 0.845 17 N CB 0.889 39.404 38.487 0.047 0.000 1.073 17 N HN 0.999 nan 8.380 nan 0.000 0.464 18 G N 1.104 109.891 108.800 -0.023 0.000 2.304 18 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.252 18 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.252 18 G C 0.297 175.162 174.900 -0.058 0.000 1.014 18 G CA 0.545 45.625 45.100 -0.034 0.000 0.619 18 G HN 0.639 nan 8.290 nan 0.000 0.525 19 K N 1.447 121.807 120.400 -0.067 0.000 2.234 19 K HA 0.523 4.841 4.320 -0.002 0.000 0.282 19 K C 0.403 176.922 176.600 -0.136 0.000 1.039 19 K CA 0.119 56.360 56.287 -0.076 0.000 0.928 19 K CB 0.819 33.291 32.500 -0.047 0.000 1.039 19 K HN 0.145 nan 8.250 nan 0.000 0.470 20 S N 3.198 118.826 115.700 -0.120 0.000 2.533 20 S HA 0.094 4.562 4.470 -0.002 0.000 0.282 20 S C -0.340 174.188 174.600 -0.120 0.000 1.304 20 S CA -0.275 57.829 58.200 -0.160 0.000 1.063 20 S CB 0.223 63.358 63.200 -0.108 0.000 0.881 20 S HN 0.757 nan 8.310 nan 0.000 0.493 21 N N 2.072 120.640 118.700 -0.220 0.000 3.316 21 N HA 0.526 5.265 4.740 -0.002 0.000 0.300 21 N C -2.058 173.452 175.510 -0.000 0.000 1.567 21 N CA -0.668 52.369 53.050 -0.021 0.000 0.821 21 N CB 0.763 39.180 38.487 -0.116 0.000 1.748 21 N HN 0.480 nan 8.380 nan 0.000 0.603 22 F N 0.730 120.797 119.950 0.195 0.000 2.520 22 F HA 0.505 5.031 4.527 -0.002 0.000 0.322 22 F C -0.109 175.674 175.800 -0.027 0.000 1.103 22 F CA -0.785 57.300 58.000 0.141 0.000 0.926 22 F CB 1.558 40.566 39.000 0.015 0.000 1.154 22 F HN 0.220 nan 8.300 nan 0.000 0.453 23 L N 4.838 125.899 121.223 -0.269 0.000 2.275 23 L HA 0.537 4.876 4.340 -0.002 0.000 0.288 23 L C -0.975 175.634 176.870 -0.436 0.000 1.046 23 L CA -0.228 54.078 54.840 -0.890 0.000 0.805 23 L CB 0.408 41.553 42.059 -1.523 0.000 1.193 23 L HN 0.451 nan 8.230 nan 0.000 0.426 24 N N 3.767 122.141 118.700 -0.543 0.000 2.321 24 N HA 0.403 5.142 4.740 -0.002 0.000 0.299 24 N C -1.436 173.861 175.510 -0.356 0.000 1.048 24 N CA -0.319 52.471 53.050 -0.433 0.000 0.836 24 N CB 1.864 39.860 38.487 -0.819 0.000 1.269 24 N HN 0.631 nan 8.380 nan 0.000 0.486 25 c N 3.367 121.952 118.600 -0.024 0.000 2.319 25 c HA 0.500 5.069 4.570 -0.002 0.000 0.323 25 c C -1.065 173.219 174.090 0.324 0.000 1.277 25 c CA -0.717 55.673 56.329 0.102 0.000 1.517 25 c CB -1.052 41.484 42.510 0.044 0.000 2.206 25 c HN 0.700 nan 8.230 nan 0.000 0.486 26 Y N 6.924 127.379 120.300 0.258 0.000 2.345 26 Y HA 0.592 5.140 4.550 -0.002 0.000 0.331 26 Y C -0.351 175.726 175.900 0.295 0.000 0.959 26 Y CA -0.764 57.536 58.100 0.334 0.000 1.204 26 Y CB 1.205 39.915 38.460 0.417 0.000 1.135 26 Y HN 0.659 nan 8.280 nan 0.000 0.477 27 V N 3.706 123.592 119.914 -0.045 0.000 2.435 27 V HA 0.934 5.052 4.120 -0.002 0.000 0.290 27 V C -0.357 175.760 176.094 0.038 0.000 1.030 27 V CA -0.135 62.148 62.300 -0.029 0.000 0.881 27 V CB 0.675 32.458 31.823 -0.067 0.000 0.983 27 V HN 0.851 nan 8.190 nan 0.000 0.445 28 S N 1.869 117.619 115.700 0.082 0.000 2.705 28 S HA 0.873 5.341 4.470 -0.002 0.000 0.280 28 S C 0.744 175.482 174.600 0.231 0.000 1.174 28 S CA -0.024 58.253 58.200 0.128 0.000 0.823 28 S CB 1.147 64.234 63.200 -0.189 0.000 1.162 28 S HN 2.551 nan 8.310 nan 0.000 0.487 29 G N 0.102 108.957 108.800 0.091 0.000 2.168 29 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.263 29 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.263 29 G C -0.168 174.808 174.900 0.126 0.000 0.977 29 G CA 0.744 45.899 45.100 0.091 0.000 0.659 29 G HN 1.583 nan 8.290 nan 0.000 0.533 30 F N -0.834 119.167 119.950 0.085 0.000 2.440 30 F HA 0.915 5.440 4.527 -0.002 0.000 0.328 30 F C 0.096 176.069 175.800 0.289 0.000 1.070 30 F CA -1.850 56.168 58.000 0.031 0.000 1.011 30 F CB 1.407 40.256 39.000 -0.253 0.000 1.226 30 F HN 0.187 nan 8.300 nan 0.000 0.491 31 H N 1.087 120.393 119.070 0.394 0.000 3.151 31 H HA 0.291 4.846 4.556 -0.002 0.000 0.333 31 H C -3.062 172.554 175.328 0.481 0.000 1.093 31 H CA -1.414 54.904 56.048 0.450 0.000 1.342 31 H CB 2.959 32.866 29.762 0.242 0.000 1.983 31 H HN 0.483 nan 8.280 nan 0.000 0.503 32 P HA 0.041 nan 4.420 nan 0.000 0.286 32 P C 0.574 177.981 177.300 0.179 0.000 1.293 32 P CA -0.102 63.120 63.100 0.205 0.000 0.770 32 P CB 0.813 32.583 31.700 0.117 0.000 1.206 33 S N -2.995 112.507 115.700 -0.330 0.000 2.528 33 S HA 0.043 4.511 4.470 -0.002 0.000 0.219 33 S C 0.431 175.012 174.600 -0.031 0.000 0.985 33 S CA 0.046 57.932 58.200 -0.524 0.000 0.914 33 S CB -0.723 61.524 63.200 -1.589 0.000 0.776 33 S HN 0.270 nan 8.310 nan 0.000 0.526 34 D N 1.671 122.053 120.400 -0.029 0.000 2.383 34 D HA 0.561 5.200 4.640 -0.002 0.000 0.252 34 D C -0.624 175.683 176.300 0.012 0.000 1.166 34 D CA 0.275 54.255 54.000 -0.034 0.000 0.879 34 D CB 0.898 41.656 40.800 -0.069 0.000 1.164 34 D HN 0.394 nan 8.370 nan 0.000 0.462 35 I N 1.098 121.640 120.570 -0.047 0.000 2.841 35 I HA 0.212 4.380 4.170 -0.002 0.000 0.298 35 I C -1.341 174.686 176.117 -0.148 0.000 1.304 35 I CA -0.655 60.569 61.300 -0.126 0.000 1.019 35 I CB 1.837 39.601 38.000 -0.393 0.000 1.282 35 I HN 0.146 nan 8.210 nan 0.000 0.432 36 E N 5.895 125.988 120.200 -0.178 0.000 2.165 36 E HA 0.601 4.949 4.350 -0.002 0.000 0.266 36 E C -1.512 174.914 176.600 -0.290 0.000 0.889 36 E CA -0.671 55.618 56.400 -0.184 0.000 0.756 36 E CB 2.521 32.147 29.700 -0.124 0.000 1.131 36 E HN 0.243 nan 8.360 nan 0.000 0.411 37 V N 3.392 123.042 119.914 -0.439 0.000 2.577 37 V HA 0.328 4.447 4.120 -0.002 0.000 0.303 37 V C -0.894 174.917 176.094 -0.471 0.000 1.042 37 V CA -0.927 61.006 62.300 -0.612 0.000 0.872 37 V CB 1.922 32.983 31.823 -1.269 0.000 0.998 37 V HN 0.665 nan 8.190 nan 0.000 0.423 38 D N 4.336 124.568 120.400 -0.280 0.000 2.481 38 D HA 0.598 5.237 4.640 -0.002 0.000 0.244 38 D C -0.639 175.586 176.300 -0.125 0.000 1.057 38 D CA -0.329 53.573 54.000 -0.164 0.000 0.848 38 D CB 2.982 43.724 40.800 -0.097 0.000 1.388 38 D HN 0.290 nan 8.370 nan 0.000 0.475 39 L N 1.570 122.746 121.223 -0.079 0.000 2.307 39 L HA 0.476 4.814 4.340 -0.002 0.000 0.282 39 L C -0.220 176.646 176.870 -0.007 0.000 1.051 39 L CA -0.638 54.174 54.840 -0.047 0.000 0.804 39 L CB 0.932 42.955 42.059 -0.060 0.000 1.197 39 L HN 0.112 nan 8.230 nan 0.000 0.431 40 L N 3.560 124.798 121.223 0.025 0.000 2.362 40 L HA 0.568 4.907 4.340 -0.002 0.000 0.271 40 L C -0.392 176.514 176.870 0.060 0.000 1.002 40 L CA -0.699 54.159 54.840 0.030 0.000 0.818 40 L CB 2.056 44.119 42.059 0.008 0.000 1.298 40 L HN 0.508 nan 8.230 nan 0.000 0.420 41 K N 3.140 123.537 120.400 -0.004 0.000 2.483 41 K HA 0.274 4.593 4.320 -0.002 0.000 0.256 41 K C -0.543 175.972 176.600 -0.142 0.000 0.961 41 K CA -0.479 55.718 56.287 -0.152 0.000 0.873 41 K CB 0.670 33.147 32.500 -0.038 0.000 1.107 41 K HN 0.661 nan 8.250 nan 0.000 0.432 42 N N 3.073 121.662 118.700 -0.185 0.000 2.727 42 N HA -0.214 4.524 4.740 -0.002 0.000 0.249 42 N C 0.501 175.977 175.510 -0.057 0.000 1.048 42 N CA 1.475 54.461 53.050 -0.106 0.000 0.714 42 N CB -1.220 37.209 38.487 -0.097 0.000 0.959 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -0.625 108.149 108.800 -0.043 0.000 2.179 43 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.260 43 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.260 43 G C -0.190 174.698 174.900 -0.021 0.000 0.977 43 G CA 0.745 45.831 45.100 -0.024 0.000 0.641 43 G HN 0.708 nan 8.290 nan 0.000 0.533 44 E N 0.193 120.379 120.200 -0.023 0.000 2.158 44 E HA 0.541 4.889 4.350 -0.002 0.000 0.271 44 E C 0.634 177.229 176.600 -0.008 0.000 0.911 44 E CA -1.119 55.272 56.400 -0.015 0.000 0.767 44 E CB 0.622 30.313 29.700 -0.015 0.000 1.120 44 E HN 0.332 nan 8.360 nan 0.000 0.405 45 R N 5.133 125.627 120.500 -0.009 0.000 2.480 45 R HA 0.038 4.376 4.340 -0.002 0.000 0.303 45 R C -0.332 175.970 176.300 0.003 0.000 0.985 45 R CA -0.002 56.094 56.100 -0.008 0.000 1.051 45 R CB 0.091 30.382 30.300 -0.015 0.000 0.935 45 R HN 0.548 nan 8.270 nan 0.000 0.410 46 I N 4.557 125.133 120.570 0.009 0.000 2.634 46 I HA -0.058 4.111 4.170 -0.002 0.000 0.284 46 I C 1.291 177.413 176.117 0.008 0.000 1.124 46 I CA 0.285 61.596 61.300 0.018 0.000 1.417 46 I CB 1.265 39.281 38.000 0.027 0.000 1.396 46 I HN 0.755 nan 8.210 nan 0.000 0.571 47 E N 3.559 123.764 120.200 0.009 0.000 2.075 47 E HA -0.037 4.311 4.350 -0.002 0.000 0.190 47 E C 0.776 177.378 176.600 0.003 0.000 0.969 47 E CA 0.546 56.950 56.400 0.006 0.000 0.815 47 E CB 0.213 29.916 29.700 0.005 0.000 0.776 47 E HN 0.373 nan 8.360 nan 0.000 0.457 48 K N 1.922 122.321 120.400 -0.002 0.000 2.751 48 K HA 0.152 4.471 4.320 -0.002 0.000 0.252 48 K C -1.272 175.309 176.600 -0.032 0.000 1.277 48 K CA -0.180 56.101 56.287 -0.011 0.000 1.226 48 K CB 0.209 32.704 32.500 -0.009 0.000 1.658 48 K HN -0.126 nan 8.250 nan 0.000 0.303 49 V N 2.472 122.370 119.914 -0.026 0.000 2.394 49 V HA 0.228 4.347 4.120 -0.002 0.000 0.282 49 V C 0.001 176.028 176.094 -0.111 0.000 1.031 49 V CA -0.736 61.537 62.300 -0.045 0.000 0.881 49 V CB 1.436 33.287 31.823 0.047 0.000 0.982 49 V HN 0.482 nan 8.190 nan 0.000 0.451 50 E N 4.121 124.094 120.200 -0.379 0.000 2.227 50 E HA 0.582 4.931 4.350 -0.002 0.000 0.268 50 E C -0.897 175.340 176.600 -0.606 0.000 0.990 50 E CA -0.710 55.355 56.400 -0.558 0.000 0.856 50 E CB 1.849 31.080 29.700 -0.783 0.000 1.159 50 E HN 0.897 nan 8.360 nan 0.000 0.401 51 H N -1.692 117.086 119.070 -0.486 0.000 2.946 51 H HA 0.385 4.939 4.556 -0.002 0.000 0.365 51 H C -0.627 174.645 175.328 -0.094 0.000 1.197 51 H CA -1.022 54.759 56.048 -0.445 0.000 1.131 51 H CB 1.079 30.175 29.762 -1.110 0.000 1.849 51 H HN 0.539 nan 8.280 nan 0.000 0.555 52 S N 1.049 116.832 115.700 0.139 0.000 2.596 52 S HA 0.050 4.519 4.470 -0.002 0.000 0.260 52 S C -0.127 174.527 174.600 0.090 0.000 1.336 52 S CA -0.645 57.631 58.200 0.126 0.000 0.993 52 S CB 0.470 63.786 63.200 0.193 0.000 0.923 52 S HN 0.609 nan 8.310 nan 0.000 0.567 53 D N 0.693 121.126 120.400 0.055 0.000 2.302 53 D HA 0.227 4.865 4.640 -0.002 0.000 0.248 53 D C -0.061 176.266 176.300 0.045 0.000 1.094 53 D CA -0.413 53.614 54.000 0.044 0.000 0.897 53 D CB 0.913 41.722 40.800 0.015 0.000 1.200 53 D HN 0.482 nan 8.370 nan 0.000 0.429 54 L N 1.943 123.202 121.223 0.059 0.000 2.534 54 L HA 0.095 4.433 4.340 -0.002 0.000 0.271 54 L C 0.191 177.054 176.870 -0.011 0.000 1.178 54 L CA 0.893 55.758 54.840 0.043 0.000 0.907 54 L CB 0.333 42.431 42.059 0.065 0.000 1.164 54 L HN 0.230 nan 8.230 nan 0.000 0.482 55 S N 3.891 119.452 115.700 -0.232 0.000 2.841 55 S HA 0.888 5.357 4.470 -0.002 0.000 0.318 55 S C -1.001 173.340 174.600 -0.432 0.000 1.127 55 S CA -0.491 57.480 58.200 -0.382 0.000 0.883 55 S CB 0.915 63.843 63.200 -0.453 0.000 1.271 55 S HN 0.524 nan 8.310 nan 0.000 0.567 56 F N -0.744 119.005 119.950 -0.335 0.000 2.662 56 F HA 0.812 5.337 4.527 -0.002 0.000 0.312 56 F C -0.321 175.509 175.800 0.050 0.000 1.113 56 F CA -0.961 56.890 58.000 -0.247 0.000 0.951 56 F CB 0.843 39.560 39.000 -0.472 0.000 1.344 56 F HN 0.375 nan 8.300 nan 0.000 0.462 57 S N 0.381 116.254 115.700 0.289 0.000 2.707 57 S HA 0.323 4.792 4.470 -0.002 0.000 0.276 57 S C 0.814 175.395 174.600 -0.032 0.000 1.179 57 S CA -0.965 57.316 58.200 0.135 0.000 0.992 57 S CB 1.343 64.600 63.200 0.094 0.000 1.030 57 S HN 0.706 nan 8.310 nan 0.000 0.554 58 K N 0.991 121.303 120.400 -0.148 0.000 2.218 58 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 58 K C 0.816 177.135 176.600 -0.468 0.000 1.046 58 K CA 1.634 57.730 56.287 -0.318 0.000 0.933 58 K CB -0.301 32.070 32.500 -0.215 0.000 0.728 58 K HN 0.638 nan 8.250 nan 0.000 0.454 59 D N -1.533 118.708 120.400 -0.264 0.000 2.319 59 D HA -0.105 4.533 4.640 -0.002 0.000 0.230 59 D C -0.172 176.079 176.300 -0.081 0.000 1.094 59 D CA -0.154 53.729 54.000 -0.195 0.000 0.856 59 D CB -0.463 40.312 40.800 -0.042 0.000 0.915 59 D HN 0.409 nan 8.370 nan 0.000 0.517 60 W N -0.037 121.242 121.300 -0.034 0.000 1.628 60 W HA -0.286 4.374 4.660 -0.001 0.000 0.245 60 W C 0.321 176.644 176.519 -0.327 0.000 0.995 60 W CA 0.477 57.687 57.345 -0.225 0.000 0.424 60 W CB -2.414 26.877 29.460 -0.281 0.000 2.004 60 W HN 0.192 nan 8.180 nan 0.000 1.271 61 S N 0.733 116.430 115.700 -0.005 0.000 2.580 61 S HA 0.624 5.093 4.470 -0.002 0.000 0.274 61 S C -0.171 174.268 174.600 -0.268 0.000 1.329 61 S CA -0.703 57.442 58.200 -0.093 0.000 1.036 61 S CB 0.962 64.167 63.200 0.009 0.000 0.919 61 S HN 0.056 nan 8.310 nan 0.000 0.515 62 F N 1.470 121.173 119.950 -0.412 0.000 2.378 62 F HA 0.553 5.079 4.527 -0.002 0.000 0.319 62 F C 0.269 175.704 175.800 -0.608 0.000 1.155 62 F CA -0.489 57.161 58.000 -0.582 0.000 1.157 62 F CB 0.676 39.141 39.000 -0.893 0.000 1.252 62 F HN 0.759 nan 8.300 nan 0.000 0.550 63 Y N -0.855 119.405 120.300 -0.067 0.000 2.544 63 Y HA 0.811 5.360 4.550 -0.001 0.000 0.342 63 Y C -2.003 174.051 175.900 0.257 0.000 1.062 63 Y CA -1.814 56.318 58.100 0.053 0.000 1.023 63 Y CB 1.069 39.559 38.460 0.050 0.000 1.308 63 Y HN 0.434 nan 8.280 nan 0.000 0.457 64 L N 3.514 125.034 121.223 0.495 0.000 2.445 64 L HA 0.533 4.872 4.340 -0.002 0.000 0.262 64 L C -1.564 175.618 176.870 0.520 0.000 0.974 64 L CA -1.091 54.013 54.840 0.440 0.000 0.822 64 L CB 2.560 44.855 42.059 0.392 0.000 1.339 64 L HN 0.752 nan 8.230 nan 0.000 0.409 65 L N 2.521 124.035 121.223 0.484 0.000 2.287 65 L HA 0.522 4.861 4.340 -0.002 0.000 0.287 65 L C -1.285 175.807 176.870 0.370 0.000 1.022 65 L CA 0.120 55.263 54.840 0.505 0.000 0.814 65 L CB 0.710 43.022 42.059 0.421 0.000 1.217 65 L HN 0.261 nan 8.230 nan 0.000 0.420 66 Y N 5.417 125.898 120.300 0.301 0.000 2.361 66 Y HA 0.615 5.163 4.550 -0.002 0.000 0.332 66 Y C -0.621 175.404 175.900 0.209 0.000 1.101 66 Y CA -0.175 58.041 58.100 0.192 0.000 1.137 66 Y CB 1.373 39.868 38.460 0.059 0.000 1.207 66 Y HN 0.585 nan 8.280 nan 0.000 0.463 67 Y N -1.216 119.175 120.300 0.151 0.000 2.558 67 Y HA 0.787 5.336 4.550 -0.002 0.000 0.333 67 Y C -1.165 174.806 175.900 0.119 0.000 1.125 67 Y CA -1.544 56.608 58.100 0.085 0.000 1.039 67 Y CB 1.093 39.605 38.460 0.086 0.000 1.331 67 Y HN 0.516 nan 8.280 nan 0.000 0.456 68 T N -0.458 114.199 114.554 0.172 0.000 2.903 68 T HA 0.334 4.683 4.350 -0.002 0.000 0.299 68 T C -0.997 173.681 174.700 -0.037 0.000 1.093 68 T CA -1.012 61.131 62.100 0.072 0.000 1.002 68 T CB 2.306 71.148 68.868 -0.042 0.000 1.127 68 T HN 0.857 nan 8.240 nan 0.000 0.488 69 E N 1.535 121.541 120.200 -0.324 0.000 2.414 69 E HA 0.291 4.640 4.350 -0.002 0.000 0.263 69 E C -1.152 175.323 176.600 -0.209 0.000 1.000 69 E CA -0.204 55.761 56.400 -0.726 0.000 0.914 69 E CB 0.243 29.533 29.700 -0.684 0.000 0.948 69 E HN 0.608 nan 8.360 nan 0.000 0.444 70 F N 0.604 120.284 119.950 -0.450 0.000 2.643 70 F HA 0.569 5.095 4.527 -0.002 0.000 0.314 70 F C -1.213 174.435 175.800 -0.254 0.000 1.096 70 F CA -1.300 56.503 58.000 -0.330 0.000 0.953 70 F CB 1.369 40.075 39.000 -0.489 0.000 1.345 70 F HN 0.051 nan 8.300 nan 0.000 0.468 71 T N 4.065 118.354 114.554 -0.442 0.000 2.912 71 T HA 0.425 4.774 4.350 -0.002 0.000 0.326 71 T C -2.826 171.623 174.700 -0.419 0.000 1.080 71 T CA -1.118 60.700 62.100 -0.470 0.000 1.000 71 T CB 1.106 69.861 68.868 -0.189 0.000 1.008 71 T HN 0.437 nan 8.240 nan 0.000 0.473 72 P HA 0.264 nan 4.420 nan 0.000 0.269 72 P C -0.203 177.142 177.300 0.075 0.000 1.209 72 P CA -0.106 62.927 63.100 -0.111 0.000 0.776 72 P CB 0.662 32.353 31.700 -0.015 0.000 0.876 73 T N -2.696 111.985 114.554 0.213 0.000 2.838 73 T HA 0.244 4.592 4.350 -0.002 0.000 0.292 73 T C 0.964 175.756 174.700 0.153 0.000 1.113 73 T CA -0.704 61.478 62.100 0.137 0.000 1.008 73 T CB 1.651 70.581 68.868 0.103 0.000 1.259 73 T HN 0.410 nan 8.240 nan 0.000 0.520 74 E N 0.565 120.822 120.200 0.095 0.000 2.077 74 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 74 E C 1.857 178.503 176.600 0.077 0.000 0.989 74 E CA 1.687 58.133 56.400 0.077 0.000 0.800 74 E CB -0.045 29.683 29.700 0.047 0.000 0.746 74 E HN 0.710 nan 8.360 nan 0.000 0.452 75 K N 0.024 120.464 120.400 0.068 0.000 2.186 75 K HA -0.004 4.315 4.320 -0.002 0.000 0.202 75 K C 0.125 176.753 176.600 0.046 0.000 1.052 75 K CA 0.586 56.901 56.287 0.046 0.000 0.965 75 K CB 0.118 32.634 32.500 0.027 0.000 0.746 75 K HN -0.120 nan 8.250 nan 0.000 0.457 76 D N 2.941 123.385 120.400 0.073 0.000 2.417 76 D HA 0.054 4.692 4.640 -0.002 0.000 0.250 76 D C -0.618 175.670 176.300 -0.021 0.000 1.166 76 D CA 0.394 54.383 54.000 -0.019 0.000 0.881 76 D CB 0.973 41.771 40.800 -0.003 0.000 1.164 76 D HN 0.248 nan 8.370 nan 0.000 0.467 77 E N 1.709 121.808 120.200 -0.167 0.000 2.216 77 E HA 0.300 4.648 4.350 -0.002 0.000 0.279 77 E C -0.695 175.712 176.600 -0.322 0.000 0.997 77 E CA -0.564 55.791 56.400 -0.075 0.000 0.817 77 E CB 1.164 30.847 29.700 -0.028 0.000 1.096 77 E HN 0.346 nan 8.360 nan 0.000 0.393 78 Y N 0.423 120.870 120.300 0.245 0.000 2.485 78 Y HA 0.638 5.187 4.550 -0.002 0.000 0.345 78 Y C 0.130 176.114 175.900 0.141 0.000 0.998 78 Y CA -0.661 57.528 58.100 0.147 0.000 1.059 78 Y CB 2.227 40.732 38.460 0.076 0.000 1.234 78 Y HN 0.602 nan 8.280 nan 0.000 0.461 79 A N 0.627 123.572 122.820 0.207 0.000 2.583 79 A HA 0.728 5.047 4.320 -0.002 0.000 0.289 79 A C -1.813 175.807 177.584 0.060 0.000 1.151 79 A CA -0.750 51.368 52.037 0.135 0.000 0.695 79 A CB 1.201 20.253 19.000 0.088 0.000 1.290 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.405 119.026 118.600 0.035 0.000 2.408 80 c HA 0.849 5.417 4.570 -0.002 0.000 0.321 80 c C -0.132 173.937 174.090 -0.035 0.000 1.245 80 c CA -0.449 55.869 56.329 -0.019 0.000 1.523 80 c CB 0.522 43.026 42.510 -0.012 0.000 2.178 80 c HN 0.874 nan 8.230 nan 0.000 0.488 81 R N 4.564 125.019 120.500 -0.074 0.000 2.393 81 R HA 0.760 5.098 4.340 -0.002 0.000 0.315 81 R C -1.734 174.490 176.300 -0.127 0.000 0.952 81 R CA -0.335 55.719 56.100 -0.077 0.000 0.842 81 R CB 1.469 31.731 30.300 -0.064 0.000 1.163 81 R HN 0.657 nan 8.270 nan 0.000 0.450 82 V N 4.423 124.269 119.914 -0.114 0.000 2.487 82 V HA 0.396 4.515 4.120 -0.002 0.000 0.298 82 V C -0.567 175.462 176.094 -0.107 0.000 1.028 82 V CA -0.941 61.267 62.300 -0.154 0.000 0.860 82 V CB 1.743 33.471 31.823 -0.160 0.000 0.991 82 V HN 0.711 nan 8.190 nan 0.000 0.427 83 N N 2.502 121.135 118.700 -0.112 0.000 2.272 83 N HA 0.548 5.286 4.740 -0.002 0.000 0.305 83 N C -1.262 174.235 175.510 -0.022 0.000 1.103 83 N CA -0.427 52.587 53.050 -0.060 0.000 0.791 83 N CB 1.811 40.261 38.487 -0.062 0.000 1.356 83 N HN 0.913 nan 8.380 nan 0.000 0.486 84 H N 1.333 120.339 119.070 -0.107 0.000 3.037 84 H HA 0.182 4.737 4.556 -0.002 0.000 0.355 84 H C 0.012 175.315 175.328 -0.042 0.000 1.263 84 H CA -0.507 55.484 56.048 -0.095 0.000 1.129 84 H CB 1.620 31.315 29.762 -0.112 0.000 1.861 84 H HN 0.264 nan 8.280 nan 0.000 0.546 85 V N 2.652 122.224 119.914 -0.570 0.000 2.469 85 V HA -0.235 3.884 4.120 -0.002 0.000 0.251 85 V C 2.278 178.313 176.094 -0.098 0.000 1.064 85 V CA 3.143 65.265 62.300 -0.296 0.000 1.066 85 V CB -0.706 30.938 31.823 -0.299 0.000 0.667 85 V HN 0.932 nan 8.190 nan 0.000 0.461 86 T N -1.671 112.924 114.554 0.069 0.000 2.977 86 T HA -0.010 4.339 4.350 -0.002 0.000 0.271 86 T C 0.591 175.358 174.700 0.111 0.000 1.105 86 T CA 0.669 62.877 62.100 0.179 0.000 1.116 86 T CB -0.529 68.528 68.868 0.316 0.000 0.878 86 T HN 0.389 nan 8.240 nan 0.000 0.509 87 L N 2.246 123.523 121.223 0.090 0.000 2.287 87 L HA 0.393 4.732 4.340 -0.002 0.000 0.287 87 L C 1.531 178.411 176.870 0.017 0.000 1.022 87 L CA -0.690 54.180 54.840 0.049 0.000 0.814 87 L CB 1.763 43.848 42.059 0.044 0.000 1.217 87 L HN 0.095 nan 8.230 nan 0.000 0.420 88 S N 1.739 117.447 115.700 0.013 0.000 2.383 88 S HA -0.160 4.309 4.470 -0.002 0.000 0.229 88 S C 0.487 175.085 174.600 -0.003 0.000 1.030 88 S CA 0.762 58.963 58.200 0.003 0.000 1.002 88 S CB -0.425 62.778 63.200 0.004 0.000 0.829 88 S HN 0.762 nan 8.310 nan 0.000 0.467 89 Q N -0.027 119.773 119.800 -0.001 0.000 2.501 89 Q HA 0.650 4.989 4.340 -0.002 0.000 0.288 89 Q C -3.548 172.447 176.000 -0.010 0.000 1.051 89 Q CA -2.720 53.078 55.803 -0.008 0.000 0.788 89 Q CB 0.835 29.569 28.738 -0.007 0.000 1.469 89 Q HN -0.090 nan 8.270 nan 0.000 0.416 90 P HA 0.025 nan 4.420 nan 0.000 0.266 90 P C -1.254 176.034 177.300 -0.020 0.000 1.195 90 P CA -0.017 63.067 63.100 -0.027 0.000 0.768 90 P CB 0.492 32.170 31.700 -0.035 0.000 0.838 91 K N 2.762 123.148 120.400 -0.024 0.000 2.185 91 K HA 0.455 4.773 4.320 -0.002 0.000 0.269 91 K C -0.823 175.768 176.600 -0.016 0.000 0.987 91 K CA -0.716 55.563 56.287 -0.014 0.000 0.865 91 K CB 0.481 32.975 32.500 -0.010 0.000 1.090 91 K HN 0.271 nan 8.250 nan 0.000 0.450 92 I N 3.834 124.403 120.570 -0.002 0.000 2.377 92 I HA 0.232 4.401 4.170 -0.002 0.000 0.293 92 I C -0.802 175.329 176.117 0.024 0.000 0.987 92 I CA -0.627 60.677 61.300 0.006 0.000 1.185 92 I CB 1.922 39.927 38.000 0.008 0.000 1.341 92 I HN 0.199 nan 8.210 nan 0.000 0.455 93 V N 6.302 126.239 119.914 0.038 0.000 2.444 93 V HA 0.408 4.527 4.120 -0.002 0.000 0.294 93 V C -0.019 176.134 176.094 0.099 0.000 1.022 93 V CA -1.081 61.258 62.300 0.065 0.000 0.850 93 V CB 1.567 33.433 31.823 0.072 0.000 0.992 93 V HN 0.571 nan 8.190 nan 0.000 0.426 94 K N 3.042 123.507 120.400 0.108 0.000 2.218 94 K HA 0.227 4.546 4.320 -0.002 0.000 0.276 94 K C -0.579 176.160 176.600 0.230 0.000 1.022 94 K CA -0.470 55.906 56.287 0.148 0.000 0.946 94 K CB 1.197 33.758 32.500 0.101 0.000 1.000 94 K HN 0.679 nan 8.250 nan 0.000 0.468 95 W N 4.190 125.546 121.300 0.093 0.000 2.381 95 W HA 0.004 4.663 4.660 -0.003 0.000 0.321 95 W C -0.460 176.131 176.519 0.121 0.000 1.407 95 W CA 0.114 57.524 57.345 0.109 0.000 1.274 95 W CB 0.331 29.859 29.460 0.113 0.000 1.310 95 W HN 0.409 nan 8.180 nan 0.000 0.551 96 D N 6.132 126.351 120.400 -0.301 0.000 2.454 96 D HA 0.118 4.757 4.640 -0.002 0.000 0.247 96 D C 1.373 177.311 176.300 -0.603 0.000 1.129 96 D CA -0.525 53.244 54.000 -0.385 0.000 0.877 96 D CB 0.922 41.651 40.800 -0.118 0.000 1.082 96 D HN 0.676 nan 8.370 nan 0.000 0.537 97 R N 2.127 122.070 120.500 -0.927 0.000 2.293 97 R HA -0.051 4.288 4.340 -0.002 0.000 0.219 97 R C -0.473 175.714 176.300 -0.187 0.000 1.091 97 R CA 0.900 56.585 56.100 -0.692 0.000 1.004 97 R CB 0.074 29.952 30.300 -0.704 0.000 0.865 97 R HN 0.101 nan 8.270 nan 0.000 0.469 98 D N 0.431 120.736 120.400 -0.158 0.000 2.491 98 D HA 0.233 4.872 4.640 -0.002 0.000 0.228 98 D C 0.185 176.473 176.300 -0.019 0.000 1.183 98 D CA 0.296 54.264 54.000 -0.054 0.000 0.827 98 D CB 0.325 41.094 40.800 -0.052 0.000 0.989 98 D HN 0.296 nan 8.370 nan 0.000 0.494 99 M N 0.000 119.603 119.600 0.005 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.330 55.300 0.049 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411