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 3lkr_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.019 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.607 32.600 0.011 0.000 1.302 1 I N 3.824 124.400 120.570 0.010 0.000 2.416 1 I HA 0.330 4.516 4.170 0.028 0.000 0.288 1 I C -0.075 176.081 176.117 0.064 0.000 1.051 1 I CA 0.262 61.575 61.300 0.022 0.000 1.375 1 I CB 0.720 38.714 38.000 -0.010 0.000 1.407 1 I HN 0.793 nan 8.210 nan 0.000 0.516 2 Q N 6.028 125.888 119.800 0.099 0.000 2.345 2 Q HA 0.636 4.993 4.340 0.028 0.000 0.268 2 Q C -0.697 175.414 176.000 0.185 0.000 1.054 2 Q CA -0.893 55.016 55.803 0.178 0.000 0.835 2 Q CB 2.900 31.743 28.738 0.175 0.000 1.339 2 Q HN 0.462 nan 8.270 nan 0.000 0.447 3 R N 0.643 121.301 120.500 0.264 0.000 2.513 3 R HA 0.368 4.725 4.340 0.028 0.000 0.301 3 R C -0.830 175.593 176.300 0.204 0.000 0.968 3 R CA -0.477 55.748 56.100 0.209 0.000 0.872 3 R CB 2.218 32.633 30.300 0.192 0.000 1.177 3 R HN 0.467 nan 8.270 nan 0.000 0.444 4 T N 3.821 118.451 114.554 0.127 0.000 2.910 4 T HA 0.322 4.689 4.350 0.028 0.000 0.293 4 T C -2.224 172.484 174.700 0.014 0.000 1.015 4 T CA -1.882 60.245 62.100 0.045 0.000 1.094 4 T CB 0.801 69.709 68.868 0.067 0.000 0.968 4 T HN 0.291 nan 8.240 nan 0.000 0.521 5 P HA 0.239 nan 4.420 nan 0.000 0.276 5 P C -0.835 176.478 177.300 0.022 0.000 1.230 5 P CA -0.324 62.770 63.100 -0.009 0.000 0.776 5 P CB 0.469 31.989 31.700 -0.299 0.000 0.888 6 K N 2.864 123.310 120.400 0.076 0.000 2.270 6 K HA 0.454 4.791 4.320 0.028 0.000 0.276 6 K C 0.072 176.702 176.600 0.049 0.000 1.023 6 K CA -0.310 56.013 56.287 0.061 0.000 0.955 6 K CB 0.401 32.946 32.500 0.075 0.000 0.975 6 K HN 0.437 nan 8.250 nan 0.000 0.471 7 I N 2.326 122.934 120.570 0.064 0.000 2.466 7 I HA 0.212 4.398 4.170 0.028 0.000 0.289 7 I C -0.594 175.618 176.117 0.158 0.000 1.026 7 I CA -0.739 60.613 61.300 0.086 0.000 1.078 7 I CB 1.886 39.913 38.000 0.045 0.000 1.249 7 I HN 0.409 nan 8.210 nan 0.000 0.429 8 Q N 5.143 125.100 119.800 0.260 0.000 2.356 8 Q HA 0.667 5.024 4.340 0.028 0.000 0.270 8 Q C -1.386 174.888 176.000 0.455 0.000 1.058 8 Q CA -0.926 55.089 55.803 0.353 0.000 0.802 8 Q CB 3.613 32.573 28.738 0.369 0.000 1.303 8 Q HN 0.426 nan 8.270 nan 0.000 0.444 9 V N 3.293 123.458 119.914 0.419 0.000 2.448 9 V HA 0.660 4.796 4.120 0.028 0.000 0.295 9 V C -0.912 175.499 176.094 0.527 0.000 1.025 9 V CA -0.691 61.801 62.300 0.320 0.000 0.859 9 V CB 0.207 32.184 31.823 0.257 0.000 0.988 9 V HN 0.804 nan 8.190 nan 0.000 0.431 10 Y N 1.610 122.015 120.300 0.175 0.000 2.779 10 Y HA 0.766 5.331 4.550 0.025 0.000 0.340 10 Y C -0.459 175.442 175.900 0.001 0.000 1.252 10 Y CA -1.113 57.139 58.100 0.252 0.000 1.072 10 Y CB 1.095 39.681 38.460 0.210 0.000 1.343 10 Y HN 0.537 nan 8.280 nan 0.000 0.450 11 S N 0.643 116.485 115.700 0.238 0.000 2.537 11 S HA 0.453 4.940 4.470 0.028 0.000 0.301 11 S C 0.573 175.271 174.600 0.162 0.000 1.092 11 S CA -0.668 57.575 58.200 0.072 0.000 1.048 11 S CB 2.314 65.654 63.200 0.232 0.000 1.053 11 S HN 1.023 nan 8.310 nan 0.000 0.501 12 R N 0.999 121.516 120.500 0.029 0.000 2.083 12 R HA -0.096 4.260 4.340 0.028 0.000 0.237 12 R C -0.094 176.110 176.300 -0.160 0.000 1.137 12 R CA 1.464 57.499 56.100 -0.107 0.000 0.951 12 R CB -0.339 29.797 30.300 -0.272 0.000 0.851 12 R HN 0.852 nan 8.270 nan 0.000 0.434 13 H N -0.480 118.685 119.070 0.159 0.000 2.567 13 H HA 0.351 4.925 4.556 0.029 0.000 0.345 13 H C -2.277 173.141 175.328 0.150 0.000 1.169 13 H CA -2.619 53.505 56.048 0.126 0.000 1.227 13 H CB 1.292 31.112 29.762 0.097 0.000 1.607 13 H HN 0.112 nan 8.280 nan 0.000 0.534 14 P HA -0.032 nan 4.420 nan 0.000 0.263 14 P C -0.760 176.670 177.300 0.217 0.000 1.175 14 P CA 0.099 63.324 63.100 0.209 0.000 0.761 14 P CB 0.260 32.044 31.700 0.141 0.000 0.794 15 A N 2.911 125.891 122.820 0.267 0.000 2.477 15 A HA 0.228 4.565 4.320 0.028 0.000 0.246 15 A C 0.259 177.936 177.584 0.155 0.000 1.078 15 A CA 0.208 52.413 52.037 0.280 0.000 0.770 15 A CB -0.315 18.990 19.000 0.509 0.000 1.011 15 A HN 0.599 nan 8.150 nan 0.000 0.494 16 E N 2.334 122.589 120.200 0.092 0.000 2.281 16 E HA 0.180 4.547 4.350 0.028 0.000 0.266 16 E C -0.892 175.718 176.600 0.016 0.000 0.893 16 E CA -0.432 55.996 56.400 0.047 0.000 0.798 16 E CB 0.792 30.507 29.700 0.026 0.000 1.245 16 E HN 0.872 nan 8.360 nan 0.000 0.410 17 N N 2.070 120.789 118.700 0.033 0.000 2.356 17 N HA 0.036 4.793 4.740 0.028 0.000 0.252 17 N C 0.894 176.398 175.510 -0.009 0.000 1.241 17 N CA 1.254 54.317 53.050 0.022 0.000 0.861 17 N CB 0.432 38.942 38.487 0.038 0.000 1.075 17 N HN 0.838 nan 8.380 nan 0.000 0.461 18 G N 0.711 109.494 108.800 -0.029 0.000 2.189 18 G HA2 -0.280 3.696 3.960 0.028 0.000 0.267 18 G HA3 -0.280 3.696 3.960 0.028 0.000 0.267 18 G C -0.273 174.590 174.900 -0.062 0.000 0.975 18 G CA 0.321 45.398 45.100 -0.038 0.000 0.644 18 G HN 0.421 nan 8.290 nan 0.000 0.537 19 K N 1.002 121.352 120.400 -0.083 0.000 2.213 19 K HA 0.613 4.949 4.320 0.028 0.000 0.270 19 K C 0.339 176.839 176.600 -0.166 0.000 1.002 19 K CA -0.483 55.749 56.287 -0.092 0.000 0.868 19 K CB 1.583 34.048 32.500 -0.058 0.000 1.093 19 K HN 0.178 nan 8.250 nan 0.000 0.454 20 S N 2.964 118.574 115.700 -0.150 0.000 2.562 20 S HA 0.174 4.661 4.470 0.028 0.000 0.281 20 S C 0.106 174.600 174.600 -0.177 0.000 1.333 20 S CA 0.010 58.085 58.200 -0.208 0.000 1.052 20 S CB 0.082 63.190 63.200 -0.153 0.000 0.884 20 S HN 0.649 nan 8.310 nan 0.000 0.506 21 N N 1.872 120.405 118.700 -0.279 0.000 3.439 21 N HA 0.489 5.245 4.740 0.028 0.000 0.313 21 N C -2.085 173.349 175.510 -0.128 0.000 1.598 21 N CA -0.600 52.402 53.050 -0.080 0.000 0.830 21 N CB 0.668 39.061 38.487 -0.157 0.000 1.849 21 N HN 0.525 nan 8.380 nan 0.000 0.598 22 F N 0.810 120.851 119.950 0.153 0.000 2.529 22 F HA 0.499 5.043 4.527 0.027 0.000 0.320 22 F C -0.136 175.635 175.800 -0.048 0.000 1.118 22 F CA -0.787 57.278 58.000 0.109 0.000 0.915 22 F CB 1.691 40.675 39.000 -0.026 0.000 1.161 22 F HN 0.225 nan 8.300 nan 0.000 0.445 23 L N 4.167 125.209 121.223 -0.302 0.000 2.276 23 L HA 0.452 4.809 4.340 0.028 0.000 0.286 23 L C -0.826 175.793 176.870 -0.419 0.000 1.061 23 L CA -0.096 54.210 54.840 -0.889 0.000 0.807 23 L CB 0.616 41.680 42.059 -1.658 0.000 1.177 23 L HN 0.584 nan 8.230 nan 0.000 0.429 24 N N 3.457 121.850 118.700 -0.512 0.000 2.314 24 N HA 0.553 5.310 4.740 0.028 0.000 0.304 24 N C -1.719 173.572 175.510 -0.365 0.000 1.073 24 N CA -0.667 52.122 53.050 -0.435 0.000 0.822 24 N CB 1.711 39.638 38.487 -0.934 0.000 1.280 24 N HN 0.593 nan 8.380 nan 0.000 0.489 25 c N 3.463 122.034 118.600 -0.049 0.000 2.381 25 c HA 0.429 5.016 4.570 0.028 0.000 0.328 25 c C -1.400 172.871 174.090 0.303 0.000 1.190 25 c CA -0.617 55.765 56.329 0.087 0.000 1.369 25 c CB -0.773 41.763 42.510 0.043 0.000 2.029 25 c HN 0.780 nan 8.230 nan 0.000 0.448 26 Y N 6.895 127.339 120.300 0.239 0.000 2.356 26 Y HA 0.598 5.167 4.550 0.033 0.000 0.334 26 Y C -0.176 175.898 175.900 0.290 0.000 0.958 26 Y CA -0.685 57.609 58.100 0.323 0.000 1.196 26 Y CB 1.240 39.945 38.460 0.409 0.000 1.137 26 Y HN 0.682 nan 8.280 nan 0.000 0.485 27 V N 3.547 123.443 119.914 -0.030 0.000 2.483 27 V HA 0.943 5.080 4.120 0.028 0.000 0.295 27 V C -0.413 175.692 176.094 0.018 0.000 1.035 27 V CA -0.236 62.050 62.300 -0.023 0.000 0.896 27 V CB 0.856 32.648 31.823 -0.051 0.000 0.986 27 V HN 0.845 nan 8.190 nan 0.000 0.447 28 S N 1.575 117.330 115.700 0.092 0.000 2.625 28 S HA 0.834 5.321 4.470 0.028 0.000 0.271 28 S C 0.598 175.322 174.600 0.208 0.000 1.161 28 S CA 0.044 58.292 58.200 0.080 0.000 0.820 28 S CB 1.186 64.256 63.200 -0.217 0.000 1.137 28 S HN 2.622 nan 8.310 nan 0.000 0.470 29 G N 0.239 109.091 108.800 0.088 0.000 2.155 29 G HA2 -0.194 3.783 3.960 0.028 0.000 0.257 29 G HA3 -0.194 3.783 3.960 0.028 0.000 0.257 29 G C -0.191 174.788 174.900 0.131 0.000 0.983 29 G CA 0.646 45.799 45.100 0.089 0.000 0.676 29 G HN 1.668 nan 8.290 nan 0.000 0.528 30 F N -0.863 119.145 119.950 0.096 0.000 2.440 30 F HA 0.908 5.450 4.527 0.026 0.000 0.328 30 F C 0.072 176.063 175.800 0.319 0.000 1.070 30 F CA -1.680 56.356 58.000 0.060 0.000 1.011 30 F CB 1.498 40.341 39.000 -0.261 0.000 1.226 30 F HN 0.171 nan 8.300 nan 0.000 0.491 31 H N 1.635 120.952 119.070 0.411 0.000 3.129 31 H HA 0.312 4.883 4.556 0.024 0.000 0.342 31 H C -3.065 172.545 175.328 0.470 0.000 1.092 31 H CA -1.396 54.921 56.048 0.448 0.000 1.310 31 H CB 3.082 32.988 29.762 0.239 0.000 1.932 31 H HN 0.502 nan 8.280 nan 0.000 0.507 32 P HA 0.121 nan 4.420 nan 0.000 0.312 32 P C 0.535 177.927 177.300 0.153 0.000 1.308 32 P CA -0.199 62.950 63.100 0.081 0.000 0.743 32 P CB 0.957 32.689 31.700 0.054 0.000 1.364 33 S N -2.973 112.552 115.700 -0.293 0.000 2.501 33 S HA 0.051 4.538 4.470 0.028 0.000 0.220 33 S C 0.443 175.034 174.600 -0.015 0.000 0.997 33 S CA 0.042 57.968 58.200 -0.457 0.000 0.919 33 S CB -0.866 61.516 63.200 -1.363 0.000 0.778 33 S HN 0.271 nan 8.310 nan 0.000 0.523 34 D N 1.747 122.118 120.400 -0.050 0.000 2.458 34 D HA 0.493 5.150 4.640 0.028 0.000 0.243 34 D C -0.440 175.870 176.300 0.016 0.000 1.146 34 D CA 0.540 54.514 54.000 -0.043 0.000 0.877 34 D CB 0.748 41.494 40.800 -0.090 0.000 1.176 34 D HN 0.416 nan 8.370 nan 0.000 0.461 35 I N 0.525 121.078 120.570 -0.029 0.000 2.908 35 I HA 0.185 4.372 4.170 0.028 0.000 0.300 35 I C -1.543 174.494 176.117 -0.132 0.000 1.385 35 I CA -0.703 60.541 61.300 -0.094 0.000 1.004 35 I CB 1.823 39.626 38.000 -0.328 0.000 1.309 35 I HN 0.321 nan 8.210 nan 0.000 0.449 36 E N 6.051 126.151 120.200 -0.167 0.000 2.222 36 E HA 0.705 5.072 4.350 0.028 0.000 0.267 36 E C -1.795 174.621 176.600 -0.308 0.000 0.884 36 E CA -0.839 55.441 56.400 -0.199 0.000 0.764 36 E CB 2.743 32.365 29.700 -0.131 0.000 1.169 36 E HN 0.264 nan 8.360 nan 0.000 0.413 37 V N 2.627 122.254 119.914 -0.478 0.000 2.623 37 V HA 0.352 4.489 4.120 0.028 0.000 0.304 37 V C -0.956 174.834 176.094 -0.505 0.000 1.054 37 V CA -0.795 61.109 62.300 -0.660 0.000 0.882 37 V CB 1.835 32.841 31.823 -1.361 0.000 1.002 37 V HN 0.787 nan 8.190 nan 0.000 0.424 38 D N 3.496 123.722 120.400 -0.290 0.000 2.619 38 D HA 0.590 5.246 4.640 0.028 0.000 0.241 38 D C -1.075 175.157 176.300 -0.114 0.000 1.087 38 D CA -0.428 53.476 54.000 -0.159 0.000 0.851 38 D CB 2.981 43.723 40.800 -0.097 0.000 1.474 38 D HN 0.207 nan 8.370 nan 0.000 0.478 39 L N 1.774 122.961 121.223 -0.061 0.000 2.307 39 L HA 0.407 4.764 4.340 0.028 0.000 0.282 39 L C -0.469 176.403 176.870 0.003 0.000 1.051 39 L CA -0.374 54.448 54.840 -0.030 0.000 0.804 39 L CB 0.891 42.928 42.059 -0.036 0.000 1.197 39 L HN 0.176 nan 8.230 nan 0.000 0.431 40 L N 3.233 124.473 121.223 0.029 0.000 2.362 40 L HA 0.589 4.946 4.340 0.028 0.000 0.271 40 L C -0.244 176.643 176.870 0.027 0.000 1.002 40 L CA -0.427 54.426 54.840 0.020 0.000 0.818 40 L CB 1.657 43.718 42.059 0.002 0.000 1.298 40 L HN 0.441 nan 8.230 nan 0.000 0.420 41 K N 2.604 122.971 120.400 -0.056 0.000 2.483 41 K HA 0.358 4.695 4.320 0.028 0.000 0.256 41 K C -0.559 175.920 176.600 -0.201 0.000 0.961 41 K CA -0.458 55.669 56.287 -0.267 0.000 0.873 41 K CB 0.589 32.995 32.500 -0.158 0.000 1.107 41 K HN 0.645 nan 8.250 nan 0.000 0.432 42 N N 3.286 121.847 118.700 -0.231 0.000 2.714 42 N HA -0.228 4.529 4.740 0.028 0.000 0.252 42 N C 0.515 175.984 175.510 -0.068 0.000 1.014 42 N CA 1.474 54.452 53.050 -0.122 0.000 0.735 42 N CB -1.168 37.255 38.487 -0.106 0.000 0.924 42 N HN 1.123 nan 8.380 nan 0.000 0.540 43 G N -0.960 107.808 108.800 -0.053 0.000 2.184 43 G HA2 -0.330 3.647 3.960 0.028 0.000 0.264 43 G HA3 -0.330 3.647 3.960 0.028 0.000 0.264 43 G C -0.200 174.684 174.900 -0.027 0.000 0.975 43 G CA 0.825 45.907 45.100 -0.030 0.000 0.642 43 G HN 0.618 nan 8.290 nan 0.000 0.536 44 E N -0.008 120.173 120.200 -0.032 0.000 2.183 44 E HA 0.455 4.821 4.350 0.028 0.000 0.271 44 E C 0.355 176.947 176.600 -0.014 0.000 0.919 44 E CA -1.025 55.362 56.400 -0.022 0.000 0.781 44 E CB 1.514 31.202 29.700 -0.021 0.000 1.140 44 E HN 0.293 nan 8.360 nan 0.000 0.402 45 R N 3.239 123.732 120.500 -0.011 0.000 2.480 45 R HA 0.039 4.396 4.340 0.028 0.000 0.303 45 R C -0.386 175.917 176.300 0.005 0.000 0.985 45 R CA 0.041 56.137 56.100 -0.007 0.000 1.051 45 R CB 0.065 30.358 30.300 -0.012 0.000 0.935 45 R HN 0.499 nan 8.270 nan 0.000 0.410 46 I N 3.883 124.461 120.570 0.015 0.000 2.575 46 I HA -0.049 4.137 4.170 0.028 0.000 0.285 46 I C 1.543 177.672 176.117 0.020 0.000 1.085 46 I CA 0.272 61.589 61.300 0.028 0.000 1.403 46 I CB 1.418 39.445 38.000 0.045 0.000 1.409 46 I HN 0.774 nan 8.210 nan 0.000 0.557 47 E N 4.168 124.380 120.200 0.021 0.000 2.024 47 E HA -0.054 4.313 4.350 0.028 0.000 0.190 47 E C 0.572 177.182 176.600 0.016 0.000 0.974 47 E CA 0.608 57.018 56.400 0.016 0.000 0.810 47 E CB 0.308 30.017 29.700 0.014 0.000 0.775 47 E HN 0.330 nan 8.360 nan 0.000 0.453 48 K N 1.213 121.621 120.400 0.013 0.000 2.183 48 K HA 0.189 4.526 4.320 0.028 0.000 0.272 48 K C -1.619 174.978 176.600 -0.006 0.000 1.113 48 K CA -0.171 56.119 56.287 0.005 0.000 0.949 48 K CB 0.917 33.420 32.500 0.006 0.000 1.365 48 K HN -0.086 nan 8.250 nan 0.000 0.420 49 V N 3.821 123.731 119.914 -0.007 0.000 2.448 49 V HA 0.302 4.439 4.120 0.028 0.000 0.295 49 V C -0.271 175.759 176.094 -0.106 0.000 1.025 49 V CA -0.884 61.399 62.300 -0.028 0.000 0.859 49 V CB 1.714 33.576 31.823 0.065 0.000 0.988 49 V HN 0.666 nan 8.190 nan 0.000 0.431 50 E N 2.699 122.680 120.200 -0.365 0.000 2.232 50 E HA 0.695 5.062 4.350 0.028 0.000 0.265 50 E C -0.885 175.295 176.600 -0.700 0.000 1.001 50 E CA -0.602 55.456 56.400 -0.571 0.000 0.870 50 E CB 1.442 30.708 29.700 -0.724 0.000 1.175 50 E HN 0.965 nan 8.360 nan 0.000 0.407 51 H N -2.442 116.305 119.070 -0.538 0.000 2.980 51 H HA 0.589 5.164 4.556 0.030 0.000 0.367 51 H C -0.780 174.468 175.328 -0.133 0.000 1.206 51 H CA -1.194 54.555 56.048 -0.499 0.000 1.126 51 H CB 0.802 29.900 29.762 -1.107 0.000 1.838 51 H HN 0.429 nan 8.280 nan 0.000 0.552 52 S N 0.472 116.236 115.700 0.106 0.000 2.608 52 S HA 0.117 4.604 4.470 0.028 0.000 0.261 52 S C -0.278 174.382 174.600 0.100 0.000 1.314 52 S CA -0.762 57.505 58.200 0.112 0.000 0.992 52 S CB 0.418 63.723 63.200 0.176 0.000 0.935 52 S HN 0.672 nan 8.310 nan 0.000 0.564 53 D N 0.633 121.066 120.400 0.055 0.000 2.382 53 D HA 0.185 4.842 4.640 0.028 0.000 0.245 53 D C 0.134 176.461 176.300 0.045 0.000 1.120 53 D CA -0.372 53.659 54.000 0.053 0.000 0.890 53 D CB 0.428 41.240 40.800 0.020 0.000 1.201 53 D HN 0.496 nan 8.370 nan 0.000 0.433 54 L N 1.767 123.023 121.223 0.055 0.000 2.601 54 L HA 0.072 4.429 4.340 0.028 0.000 0.277 54 L C 0.186 177.060 176.870 0.007 0.000 1.219 54 L CA 1.157 56.019 54.840 0.038 0.000 0.915 54 L CB 0.149 42.233 42.059 0.040 0.000 1.160 54 L HN 0.281 nan 8.230 nan 0.000 0.494 55 S N 3.427 119.051 115.700 -0.127 0.000 2.705 55 S HA 0.859 5.346 4.470 0.028 0.000 0.280 55 S C -1.245 173.183 174.600 -0.287 0.000 1.174 55 S CA -0.386 57.654 58.200 -0.266 0.000 0.823 55 S CB 0.879 63.812 63.200 -0.445 0.000 1.162 55 S HN 0.560 nan 8.310 nan 0.000 0.487 56 F N -0.648 119.151 119.950 -0.251 0.000 2.662 56 F HA 0.856 5.400 4.527 0.028 0.000 0.312 56 F C -0.234 175.601 175.800 0.058 0.000 1.113 56 F CA -0.894 56.989 58.000 -0.195 0.000 0.951 56 F CB 0.852 39.594 39.000 -0.430 0.000 1.344 56 F HN 0.387 nan 8.300 nan 0.000 0.462 57 S N 0.197 116.068 115.700 0.283 0.000 2.738 57 S HA 0.356 4.842 4.470 0.028 0.000 0.284 57 S C 0.750 175.333 174.600 -0.028 0.000 1.146 57 S CA -0.947 57.331 58.200 0.129 0.000 0.997 57 S CB 1.340 64.596 63.200 0.094 0.000 1.081 57 S HN 0.682 nan 8.310 nan 0.000 0.553 58 K N 0.992 121.304 120.400 -0.146 0.000 2.283 58 K HA -0.089 4.248 4.320 0.028 0.000 0.202 58 K C 0.804 177.104 176.600 -0.500 0.000 1.048 58 K CA 1.240 57.335 56.287 -0.321 0.000 0.948 58 K CB -0.234 32.133 32.500 -0.222 0.000 0.742 58 K HN 0.609 nan 8.250 nan 0.000 0.458 59 D N -0.798 119.427 120.400 -0.292 0.000 2.324 59 D HA -0.149 4.508 4.640 0.028 0.000 0.235 59 D C -0.092 176.106 176.300 -0.170 0.000 1.095 59 D CA -0.027 53.826 54.000 -0.246 0.000 0.871 59 D CB -0.482 40.273 40.800 -0.074 0.000 0.906 59 D HN 0.390 nan 8.370 nan 0.000 0.522 60 W N -0.125 121.150 121.300 -0.042 0.000 1.635 60 W HA -0.305 4.369 4.660 0.024 0.000 0.241 60 W C 0.508 176.802 176.519 -0.375 0.000 0.979 60 W CA 0.536 57.725 57.345 -0.261 0.000 0.421 60 W CB -2.365 26.899 29.460 -0.326 0.000 1.984 60 W HN 0.223 nan 8.180 nan 0.000 1.327 61 S N 1.034 116.712 115.700 -0.037 0.000 2.564 61 S HA 0.532 5.019 4.470 0.028 0.000 0.278 61 S C -0.149 174.291 174.600 -0.268 0.000 1.333 61 S CA -0.610 57.522 58.200 -0.113 0.000 1.048 61 S CB 0.708 63.907 63.200 -0.002 0.000 0.900 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.996 121.770 119.950 -0.294 0.000 2.378 62 F HA 0.557 5.098 4.527 0.023 0.000 0.319 62 F C 0.305 175.755 175.800 -0.583 0.000 1.155 62 F CA -0.490 57.212 58.000 -0.497 0.000 1.157 62 F CB 0.676 39.170 39.000 -0.844 0.000 1.252 62 F HN 0.772 nan 8.300 nan 0.000 0.550 63 Y N -0.664 119.600 120.300 -0.059 0.000 2.552 63 Y HA 0.806 5.371 4.550 0.025 0.000 0.337 63 Y C -2.132 173.924 175.900 0.261 0.000 1.094 63 Y CA -1.882 56.253 58.100 0.058 0.000 1.028 63 Y CB 1.031 39.519 38.460 0.047 0.000 1.321 63 Y HN 0.455 nan 8.280 nan 0.000 0.456 64 L N 3.575 125.091 121.223 0.488 0.000 2.434 64 L HA 0.563 4.919 4.340 0.028 0.000 0.260 64 L C -1.652 175.538 176.870 0.534 0.000 0.983 64 L CA -1.090 54.016 54.840 0.443 0.000 0.820 64 L CB 2.562 44.877 42.059 0.427 0.000 1.361 64 L HN 0.735 nan 8.230 nan 0.000 0.410 65 L N 2.244 123.750 121.223 0.472 0.000 2.298 65 L HA 0.519 4.876 4.340 0.028 0.000 0.284 65 L C -1.305 175.769 176.870 0.340 0.000 1.013 65 L CA 0.090 55.225 54.840 0.492 0.000 0.824 65 L CB 0.857 43.158 42.059 0.403 0.000 1.221 65 L HN 0.285 nan 8.230 nan 0.000 0.418 66 Y N 5.314 125.792 120.300 0.297 0.000 2.361 66 Y HA 0.620 5.189 4.550 0.032 0.000 0.332 66 Y C -0.658 175.364 175.900 0.204 0.000 1.101 66 Y CA -0.140 58.070 58.100 0.184 0.000 1.137 66 Y CB 1.505 40.007 38.460 0.070 0.000 1.207 66 Y HN 0.606 nan 8.280 nan 0.000 0.463 67 Y N -0.896 119.477 120.300 0.123 0.000 2.558 67 Y HA 0.682 5.248 4.550 0.027 0.000 0.333 67 Y C -1.093 174.872 175.900 0.108 0.000 1.125 67 Y CA -1.137 56.996 58.100 0.055 0.000 1.039 67 Y CB 1.725 40.191 38.460 0.010 0.000 1.331 67 Y HN 0.520 nan 8.280 nan 0.000 0.456 68 T N 1.477 116.167 114.554 0.227 0.000 2.923 68 T HA 0.208 4.575 4.350 0.028 0.000 0.311 68 T C -1.496 173.270 174.700 0.110 0.000 1.183 68 T CA -0.671 61.520 62.100 0.151 0.000 1.020 68 T CB 1.624 70.493 68.868 0.002 0.000 1.165 68 T HN 0.890 nan 8.240 nan 0.000 0.482 69 E N 3.550 123.688 120.200 -0.103 0.000 2.465 69 E HA 0.282 4.649 4.350 0.028 0.000 0.260 69 E C -0.828 175.695 176.600 -0.129 0.000 0.980 69 E CA 0.284 56.361 56.400 -0.540 0.000 0.927 69 E CB 0.155 29.567 29.700 -0.480 0.000 0.934 69 E HN 0.549 nan 8.360 nan 0.000 0.459 70 F N 0.111 119.797 119.950 -0.440 0.000 2.711 70 F HA 0.507 5.052 4.527 0.031 0.000 0.313 70 F C -1.208 174.434 175.800 -0.263 0.000 1.141 70 F CA -0.964 56.844 58.000 -0.319 0.000 0.941 70 F CB 1.668 40.389 39.000 -0.465 0.000 1.349 70 F HN 0.036 nan 8.300 nan 0.000 0.464 71 T N 3.340 117.640 114.554 -0.423 0.000 2.912 71 T HA 0.362 4.729 4.350 0.028 0.000 0.326 71 T C -2.789 171.673 174.700 -0.397 0.000 1.080 71 T CA -1.230 60.595 62.100 -0.457 0.000 1.000 71 T CB 1.029 69.789 68.868 -0.181 0.000 1.008 71 T HN 0.359 nan 8.240 nan 0.000 0.473 72 P HA 0.191 nan 4.420 nan 0.000 0.266 72 P C 0.007 177.357 177.300 0.082 0.000 1.195 72 P CA -0.051 62.982 63.100 -0.112 0.000 0.768 72 P CB 0.581 32.275 31.700 -0.009 0.000 0.838 73 T N -2.463 112.229 114.554 0.229 0.000 2.858 73 T HA 0.242 4.609 4.350 0.028 0.000 0.285 73 T C 1.096 175.891 174.700 0.159 0.000 1.052 73 T CA -0.673 61.517 62.100 0.151 0.000 1.009 73 T CB 1.510 70.452 68.868 0.123 0.000 1.241 73 T HN 0.441 nan 8.240 nan 0.000 0.542 74 E N 0.274 120.533 120.200 0.098 0.000 2.110 74 E HA -0.130 4.236 4.350 0.028 0.000 0.193 74 E C 1.448 178.095 176.600 0.078 0.000 0.988 74 E CA 1.173 57.617 56.400 0.074 0.000 0.804 74 E CB 0.017 29.744 29.700 0.045 0.000 0.745 74 E HN 0.620 nan 8.360 nan 0.000 0.458 75 K N -0.117 120.332 120.400 0.083 0.000 2.440 75 K HA 0.114 4.450 4.320 0.028 0.000 0.207 75 K C -0.677 175.959 176.600 0.061 0.000 1.112 75 K CA -0.259 56.065 56.287 0.062 0.000 1.036 75 K CB 0.938 33.459 32.500 0.036 0.000 0.935 75 K HN 0.004 nan 8.250 nan 0.000 0.564 76 D N 2.691 123.148 120.400 0.096 0.000 2.358 76 D HA 0.015 4.672 4.640 0.028 0.000 0.258 76 D C -0.522 175.783 176.300 0.009 0.000 1.223 76 D CA 0.478 54.483 54.000 0.008 0.000 0.886 76 D CB 1.008 41.831 40.800 0.038 0.000 1.120 76 D HN 0.107 nan 8.370 nan 0.000 0.482 77 E N 1.883 122.024 120.200 -0.098 0.000 2.259 77 E HA 0.200 4.567 4.350 0.028 0.000 0.281 77 E C -0.715 175.786 176.600 -0.165 0.000 1.037 77 E CA -0.215 56.177 56.400 -0.013 0.000 0.854 77 E CB 0.800 30.496 29.700 -0.006 0.000 1.051 77 E HN 0.333 nan 8.360 nan 0.000 0.409 78 Y N 1.035 121.489 120.300 0.258 0.000 2.468 78 Y HA 0.672 5.238 4.550 0.026 0.000 0.342 78 Y C 0.167 176.167 175.900 0.168 0.000 1.021 78 Y CA -0.681 57.528 58.100 0.182 0.000 1.079 78 Y CB 2.111 40.664 38.460 0.154 0.000 1.226 78 Y HN 0.573 nan 8.280 nan 0.000 0.460 79 A N 0.775 123.730 122.820 0.225 0.000 2.602 79 A HA 0.703 5.039 4.320 0.028 0.000 0.290 79 A C -1.856 175.769 177.584 0.068 0.000 1.114 79 A CA -0.734 51.389 52.037 0.143 0.000 0.683 79 A CB 1.180 20.235 19.000 0.093 0.000 1.281 79 A HN 0.809 nan 8.150 nan 0.000 0.416 80 c N 0.641 119.268 118.600 0.045 0.000 2.369 80 c HA 0.827 5.414 4.570 0.028 0.000 0.322 80 c C -0.072 174.003 174.090 -0.026 0.000 1.258 80 c CA -0.465 55.858 56.329 -0.010 0.000 1.487 80 c CB 0.431 42.937 42.510 -0.007 0.000 2.165 80 c HN 0.886 nan 8.230 nan 0.000 0.483 81 R N 4.645 125.107 120.500 -0.063 0.000 2.387 81 R HA 0.777 5.133 4.340 0.028 0.000 0.314 81 R C -1.693 174.535 176.300 -0.121 0.000 0.958 81 R CA -0.319 55.739 56.100 -0.070 0.000 0.846 81 R CB 1.353 31.618 30.300 -0.058 0.000 1.147 81 R HN 0.649 nan 8.270 nan 0.000 0.447 82 V N 4.432 124.279 119.914 -0.111 0.000 2.588 82 V HA 0.367 4.504 4.120 0.028 0.000 0.304 82 V C -0.707 175.322 176.094 -0.108 0.000 1.042 82 V CA -0.948 61.261 62.300 -0.152 0.000 0.877 82 V CB 1.842 33.567 31.823 -0.164 0.000 0.996 82 V HN 0.736 nan 8.190 nan 0.000 0.425 83 N N 2.534 121.168 118.700 -0.111 0.000 2.269 83 N HA 0.530 5.286 4.740 0.028 0.000 0.304 83 N C -1.278 174.218 175.510 -0.024 0.000 1.072 83 N CA -0.424 52.590 53.050 -0.060 0.000 0.802 83 N CB 1.690 40.142 38.487 -0.058 0.000 1.348 83 N HN 0.893 nan 8.380 nan 0.000 0.484 84 H N 1.597 120.597 119.070 -0.116 0.000 3.016 84 H HA 0.191 4.756 4.556 0.015 0.000 0.362 84 H C 0.174 175.473 175.328 -0.048 0.000 1.233 84 H CA -0.541 55.444 56.048 -0.105 0.000 1.124 84 H CB 1.901 31.588 29.762 -0.125 0.000 1.850 84 H HN 0.286 nan 8.280 nan 0.000 0.549 85 V N 3.003 122.652 119.914 -0.440 0.000 2.688 85 V HA -0.191 3.946 4.120 0.028 0.000 0.256 85 V C 1.940 177.993 176.094 -0.069 0.000 1.084 85 V CA 2.862 65.020 62.300 -0.237 0.000 1.103 85 V CB -0.586 31.071 31.823 -0.276 0.000 0.688 85 V HN 0.858 nan 8.190 nan 0.000 0.480 86 T N -0.432 114.165 114.554 0.072 0.000 3.067 86 T HA 0.163 4.530 4.350 0.028 0.000 0.261 86 T C 0.601 175.370 174.700 0.116 0.000 1.110 86 T CA 0.197 62.404 62.100 0.179 0.000 1.113 86 T CB -0.311 68.789 68.868 0.388 0.000 0.917 86 T HN 0.412 nan 8.240 nan 0.000 0.499 87 L N 1.284 122.563 121.223 0.094 0.000 2.309 87 L HA 0.394 4.751 4.340 0.028 0.000 0.282 87 L C 1.551 178.434 176.870 0.021 0.000 1.036 87 L CA -0.696 54.174 54.840 0.049 0.000 0.806 87 L CB 1.895 43.977 42.059 0.039 0.000 1.220 87 L HN 0.007 nan 8.230 nan 0.000 0.429 88 S N 1.000 116.709 115.700 0.015 0.000 2.368 88 S HA -0.102 4.384 4.470 0.028 0.000 0.225 88 S C 0.479 175.078 174.600 -0.002 0.000 1.030 88 S CA 0.870 59.073 58.200 0.005 0.000 0.999 88 S CB -0.231 62.973 63.200 0.006 0.000 0.844 88 S HN 0.752 nan 8.310 nan 0.000 0.459 89 Q N -0.183 119.616 119.800 -0.002 0.000 2.534 89 Q HA 0.435 4.792 4.340 0.028 0.000 0.290 89 Q C -3.574 172.419 176.000 -0.012 0.000 0.991 89 Q CA -2.313 53.485 55.803 -0.009 0.000 0.783 89 Q CB 0.425 29.158 28.738 -0.008 0.000 1.470 89 Q HN -0.055 nan 8.270 nan 0.000 0.406 90 P HA 0.076 nan 4.420 nan 0.000 0.266 90 P C -0.843 176.444 177.300 -0.022 0.000 1.195 90 P CA 0.208 63.291 63.100 -0.029 0.000 0.768 90 P CB 0.605 32.283 31.700 -0.036 0.000 0.838 91 K N 3.014 123.398 120.400 -0.026 0.000 2.213 91 K HA 0.449 4.786 4.320 0.028 0.000 0.270 91 K C -0.558 176.031 176.600 -0.018 0.000 1.002 91 K CA -0.701 55.576 56.287 -0.016 0.000 0.868 91 K CB 0.502 32.993 32.500 -0.014 0.000 1.093 91 K HN 0.408 nan 8.250 nan 0.000 0.454 92 I N 4.440 125.008 120.570 -0.004 0.000 2.354 92 I HA 0.235 4.422 4.170 0.028 0.000 0.292 92 I C -0.777 175.354 176.117 0.024 0.000 0.989 92 I CA -1.017 60.286 61.300 0.005 0.000 1.188 92 I CB 1.899 39.903 38.000 0.007 0.000 1.342 92 I HN 0.242 nan 8.210 nan 0.000 0.457 93 V N 6.717 126.654 119.914 0.038 0.000 2.487 93 V HA 0.334 4.471 4.120 0.028 0.000 0.298 93 V C -0.041 176.113 176.094 0.100 0.000 1.028 93 V CA -1.012 61.328 62.300 0.066 0.000 0.860 93 V CB 1.675 33.544 31.823 0.076 0.000 0.991 93 V HN 0.610 nan 8.190 nan 0.000 0.427 94 K N 3.137 123.602 120.400 0.109 0.000 2.249 94 K HA 0.183 4.520 4.320 0.028 0.000 0.280 94 K C -0.512 176.224 176.600 0.227 0.000 1.033 94 K CA -0.517 55.860 56.287 0.151 0.000 0.946 94 K CB 1.213 33.773 32.500 0.101 0.000 1.005 94 K HN 0.691 nan 8.250 nan 0.000 0.469 95 W N 4.810 126.166 121.300 0.093 0.000 2.469 95 W HA -0.025 4.649 4.660 0.025 0.000 0.321 95 W C -0.418 176.172 176.519 0.119 0.000 1.415 95 W CA 0.079 57.489 57.345 0.108 0.000 1.308 95 W CB 0.072 29.601 29.460 0.116 0.000 1.368 95 W HN 0.437 nan 8.180 nan 0.000 0.546 96 D N 5.447 125.720 120.400 -0.212 0.000 2.408 96 D HA 0.234 4.891 4.640 0.028 0.000 0.243 96 D C 1.098 177.082 176.300 -0.527 0.000 1.075 96 D CA -0.453 53.319 54.000 -0.380 0.000 0.832 96 D CB 1.187 41.916 40.800 -0.118 0.000 1.162 96 D HN 0.560 nan 8.370 nan 0.000 0.515 97 R N 1.844 121.910 120.500 -0.722 0.000 2.127 97 R HA -0.092 4.265 4.340 0.028 0.000 0.238 97 R C 0.203 176.447 176.300 -0.093 0.000 1.134 97 R CA 1.126 56.962 56.100 -0.441 0.000 0.975 97 R CB 0.165 30.238 30.300 -0.379 0.000 0.865 97 R HN 0.431 nan 8.270 nan 0.000 0.447 98 D N -0.570 119.772 120.400 -0.095 0.000 2.370 98 D HA 0.114 4.771 4.640 0.028 0.000 0.230 98 D C 0.461 176.766 176.300 0.008 0.000 1.143 98 D CA 0.564 54.551 54.000 -0.022 0.000 0.834 98 D CB 0.369 41.149 40.800 -0.032 0.000 0.944 98 D HN 0.091 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.623 119.600 0.038 0.000 2.572 99 M HA 0.000 4.497 4.480 0.028 0.000 0.227 99 M CA 0.000 55.341 55.300 0.068 0.000 0.988 99 M CB 0.000 32.636 32.600 0.060 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411