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 1ws7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVDPGSS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 2.424 125.261 122.820 0.028 0.000 2.488 2 A HA 0.641 4.960 4.320 -0.000 0.000 0.249 2 A C -0.030 177.559 177.584 0.008 0.000 1.083 2 A CA 0.333 52.395 52.037 0.042 0.000 0.768 2 A CB -0.232 18.787 19.000 0.032 0.000 1.017 2 A HN 0.804 nan 8.150 nan 0.000 0.496 3 T N 2.051 116.604 114.554 -0.000 0.000 2.841 3 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 3 T C -0.442 174.149 174.700 -0.182 0.000 1.000 3 T CA -0.412 61.599 62.100 -0.147 0.000 0.977 3 T CB 1.510 70.190 68.868 -0.314 0.000 0.979 3 T HN 0.412 nan 8.240 nan 0.000 0.446 4 V N 3.835 123.642 119.914 -0.178 0.000 2.383 4 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 4 V C -0.483 175.525 176.094 -0.142 0.000 1.036 4 V CA -0.688 61.567 62.300 -0.075 0.000 0.889 4 V CB 0.251 32.052 31.823 -0.038 0.000 0.985 4 V HN 0.839 nan 8.190 nan 0.000 0.459 5 H N 3.267 122.405 119.070 0.114 0.000 2.556 5 H HA 0.331 4.887 4.556 -0.001 0.000 0.310 5 H C 0.175 175.642 175.328 0.231 0.000 1.057 5 H CA -0.416 55.775 56.048 0.238 0.000 1.264 5 H CB 0.693 30.710 29.762 0.425 0.000 1.404 5 H HN 0.511 nan 8.280 nan 0.000 0.462 6 K N 4.159 124.731 120.400 0.288 0.000 2.292 6 K HA 0.151 4.471 4.320 -0.000 0.000 0.290 6 K C -0.621 175.911 176.600 -0.113 0.000 1.083 6 K CA -0.448 55.874 56.287 0.057 0.000 0.918 6 K CB 0.250 32.779 32.500 0.048 0.000 1.089 6 K HN 0.393 nan 8.250 nan 0.000 0.473 7 V N 4.345 123.854 119.914 -0.674 0.000 2.509 7 V HA 0.021 4.141 4.120 -0.000 0.000 0.297 7 V C 1.451 176.951 176.094 -0.989 0.000 1.014 7 V CA 1.309 62.708 62.300 -1.501 0.000 1.127 7 V CB 0.246 31.130 31.823 -1.565 0.000 0.925 7 V HN 1.156 nan 8.190 nan 0.000 0.480 8 G N 3.098 111.054 108.800 -1.407 0.000 2.162 8 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 8 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 8 G C 0.176 174.906 174.900 -0.283 0.000 0.976 8 G CA 0.191 44.873 45.100 -0.696 0.000 0.655 8 G HN 0.875 nan 8.290 nan 0.000 0.533 9 D N -0.528 119.820 120.400 -0.086 0.000 3.287 9 D HA -0.316 4.324 4.640 -0.000 0.000 0.177 9 D C 2.036 178.337 176.300 0.002 0.000 1.205 9 D CA 2.785 56.847 54.000 0.105 0.000 1.054 9 D CB -1.437 39.508 40.800 0.242 0.000 0.550 9 D HN 1.280 nan 8.370 nan 0.000 0.595 10 S N -0.815 114.905 115.700 0.034 0.000 2.440 10 S HA -0.149 4.320 4.470 -0.000 0.000 0.238 10 S C 1.677 176.259 174.600 -0.031 0.000 1.010 10 S CA 2.324 60.528 58.200 0.008 0.000 0.972 10 S CB -0.455 62.761 63.200 0.027 0.000 0.774 10 S HN 0.506 nan 8.310 nan 0.000 0.501 11 T N 1.274 115.778 114.554 -0.083 0.000 2.985 11 T HA 0.417 4.766 4.350 -0.000 0.000 0.266 11 T C 1.344 175.932 174.700 -0.187 0.000 1.076 11 T CA 0.683 62.682 62.100 -0.168 0.000 1.135 11 T CB -0.970 67.691 68.868 -0.344 0.000 0.890 11 T HN 0.980 nan 8.240 nan 0.000 0.480 12 G N 0.936 109.629 108.800 -0.179 0.000 2.601 12 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.252 12 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.252 12 G C -0.543 174.381 174.900 0.040 0.000 1.294 12 G CA -0.173 44.888 45.100 -0.065 0.000 0.912 12 G HN 0.506 nan 8.290 nan 0.000 0.574 13 W N 1.897 123.150 121.300 -0.078 0.000 2.308 13 W HA 0.576 5.235 4.660 -0.001 0.000 0.311 13 W C -0.031 176.390 176.519 -0.163 0.000 1.088 13 W CA 0.224 57.504 57.345 -0.109 0.000 1.309 13 W CB 1.019 30.476 29.460 -0.004 0.000 1.229 13 W HN 0.911 nan 8.180 nan 0.000 0.427 14 T N 2.491 116.822 114.554 -0.372 0.000 2.769 14 T HA 0.330 4.679 4.350 -0.000 0.000 0.306 14 T C 0.209 174.651 174.700 -0.430 0.000 1.400 14 T CA -0.251 61.569 62.100 -0.465 0.000 1.007 14 T CB 1.719 70.494 68.868 -0.155 0.000 1.392 14 T HN 0.189 nan 8.240 nan 0.000 0.500 15 T N 2.463 116.836 114.554 -0.302 0.000 3.043 15 T HA 0.199 4.549 4.350 -0.000 0.000 0.272 15 T C 1.827 176.462 174.700 -0.109 0.000 0.990 15 T CA -0.403 61.575 62.100 -0.204 0.000 0.897 15 T CB 0.227 68.928 68.868 -0.278 0.000 1.111 15 T HN 0.371 nan 8.240 nan 0.000 0.529 16 L N 2.835 124.008 121.223 -0.083 0.000 2.010 16 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 16 L C 0.966 177.812 176.870 -0.041 0.000 1.077 16 L CA 2.056 56.859 54.840 -0.061 0.000 0.773 16 L CB -0.687 41.336 42.059 -0.061 0.000 0.892 16 L HN 0.334 nan 8.230 nan 0.000 0.436 17 V N -4.980 114.918 119.914 -0.026 0.000 3.130 17 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 17 V C -2.570 173.533 176.094 0.014 0.000 1.158 17 V CA -2.078 60.219 62.300 -0.005 0.000 1.029 17 V CB 0.724 32.552 31.823 0.008 0.000 1.057 17 V HN 0.003 nan 8.190 nan 0.000 0.436 18 P HA 0.341 nan 4.420 nan 0.000 0.268 18 P C -1.665 175.659 177.300 0.040 0.000 1.205 18 P CA 0.490 63.600 63.100 0.018 0.000 0.771 18 P CB -0.060 31.637 31.700 -0.004 0.000 0.858 19 Y N 1.275 121.495 120.300 -0.133 0.000 2.401 19 Y HA 0.209 4.759 4.550 -0.000 0.000 0.330 19 Y C -0.768 174.951 175.900 -0.301 0.000 1.071 19 Y CA -0.889 57.047 58.100 -0.273 0.000 1.049 19 Y CB 1.547 39.722 38.460 -0.476 0.000 1.239 19 Y HN 0.249 nan 8.280 nan 0.000 0.437 20 D N 5.297 125.323 120.400 -0.624 0.000 2.470 20 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 20 D C 0.297 176.491 176.300 -0.177 0.000 1.196 20 D CA 0.479 54.308 54.000 -0.285 0.000 0.979 20 D CB 0.108 40.780 40.800 -0.213 0.000 1.059 20 D HN 0.731 nan 8.370 nan 0.000 0.515 21 Y N 1.514 121.994 120.300 0.300 0.000 2.421 21 Y HA -0.144 4.406 4.550 -0.000 0.000 0.292 21 Y C 2.371 178.552 175.900 0.469 0.000 1.136 21 Y CA 0.872 59.278 58.100 0.510 0.000 1.255 21 Y CB 0.115 38.887 38.460 0.521 0.000 0.991 21 Y HN 0.501 nan 8.280 nan 0.000 0.552 22 A N 0.307 123.385 122.820 0.429 0.000 1.898 22 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 22 A C 2.140 179.869 177.584 0.242 0.000 1.181 22 A CA 1.415 53.654 52.037 0.336 0.000 0.620 22 A CB -0.318 18.836 19.000 0.256 0.000 0.819 22 A HN 0.330 nan 8.150 nan 0.000 0.442 23 K N -1.887 118.609 120.400 0.160 0.000 2.155 23 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 23 K C 1.759 178.427 176.600 0.114 0.000 1.052 23 K CA 1.227 57.562 56.287 0.080 0.000 0.948 23 K CB -0.212 32.283 32.500 -0.008 0.000 0.728 23 K HN 0.728 nan 8.250 nan 0.000 0.448 24 W N 1.842 123.190 121.300 0.079 0.000 2.355 24 W HA -0.213 4.446 4.660 -0.001 0.000 0.309 24 W C 2.125 178.761 176.519 0.194 0.000 1.206 24 W CA 2.102 59.546 57.345 0.164 0.000 1.284 24 W CB -0.381 29.288 29.460 0.350 0.000 1.145 24 W HN 0.038 nan 8.180 nan 0.000 0.502 25 A N -0.081 122.905 122.820 0.278 0.000 1.908 25 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 25 A C 2.043 179.598 177.584 -0.049 0.000 1.181 25 A CA 2.330 54.443 52.037 0.127 0.000 0.627 25 A CB -1.325 17.905 19.000 0.384 0.000 0.818 25 A HN 0.286 nan 8.150 nan 0.000 0.445 26 S N 0.235 115.932 115.700 -0.006 0.000 2.419 26 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 26 S C 2.081 176.591 174.600 -0.151 0.000 1.016 26 S CA 1.451 59.620 58.200 -0.050 0.000 0.974 26 S CB -0.336 62.862 63.200 -0.003 0.000 0.786 26 S HN 0.888 nan 8.310 nan 0.000 0.492 27 S N 0.975 116.540 115.700 -0.224 0.000 2.603 27 S HA 0.156 4.625 4.470 -0.000 0.000 0.220 27 S C 0.431 174.806 174.600 -0.375 0.000 0.967 27 S CA -0.250 57.801 58.200 -0.250 0.000 0.920 27 S CB -0.077 62.997 63.200 -0.210 0.000 0.773 27 S HN 0.319 nan 8.310 nan 0.000 0.529 28 N N 1.104 119.471 118.700 -0.556 0.000 2.404 28 N HA 0.390 5.130 4.740 -0.000 0.000 0.297 28 N C -1.321 173.709 175.510 -0.801 0.000 1.163 28 N CA -0.536 52.046 53.050 -0.781 0.000 0.864 28 N CB 1.464 39.145 38.487 -1.344 0.000 1.247 28 N HN 0.190 nan 8.380 nan 0.000 0.510 29 K N 1.623 121.542 120.400 -0.802 0.000 2.483 29 K HA 0.359 4.679 4.320 -0.000 0.000 0.256 29 K C -1.201 174.860 176.600 -0.898 0.000 0.961 29 K CA -0.359 55.524 56.287 -0.672 0.000 0.873 29 K CB 0.997 33.245 32.500 -0.420 0.000 1.107 29 K HN 0.349 nan 8.250 nan 0.000 0.432 30 F N 2.191 121.856 119.950 -0.475 0.000 2.411 30 F HA 0.302 4.829 4.527 -0.000 0.000 0.350 30 F C 0.601 176.201 175.800 -0.333 0.000 1.114 30 F CA -0.483 57.258 58.000 -0.430 0.000 1.135 30 F CB 0.792 39.590 39.000 -0.336 0.000 1.120 30 F HN 0.443 nan 8.300 nan 0.000 0.495 31 H N 0.497 119.671 119.070 0.175 0.000 2.622 31 H HA 0.448 5.003 4.556 -0.001 0.000 0.363 31 H C -0.729 174.669 175.328 0.117 0.000 1.151 31 H CA -1.365 54.756 56.048 0.121 0.000 1.184 31 H CB 1.809 31.620 29.762 0.082 0.000 1.643 31 H HN 0.316 nan 8.280 nan 0.000 0.531 32 V N 2.064 122.114 119.914 0.227 0.000 2.720 32 V HA 0.039 4.159 4.120 -0.000 0.000 0.307 32 V C 1.342 177.509 176.094 0.122 0.000 1.071 32 V CA 2.186 64.569 62.300 0.138 0.000 1.199 32 V CB 0.453 32.340 31.823 0.106 0.000 0.900 32 V HN 1.210 nan 8.190 nan 0.000 0.494 33 G N 3.624 112.476 108.800 0.087 0.000 2.254 33 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 33 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 33 G C 0.036 174.989 174.900 0.087 0.000 1.003 33 G CA 0.092 45.236 45.100 0.073 0.000 0.622 33 G HN 0.665 nan 8.290 nan 0.000 0.507 34 D N 0.873 121.356 120.400 0.139 0.000 2.393 34 D HA 0.611 5.251 4.640 -0.000 0.000 0.246 34 D C 0.932 177.314 176.300 0.138 0.000 1.275 34 D CA 0.987 55.101 54.000 0.190 0.000 0.979 34 D CB 1.230 42.256 40.800 0.376 0.000 1.101 34 D HN 0.827 nan 8.370 nan 0.000 0.505 35 S N -1.189 114.620 115.700 0.180 0.000 2.607 35 S HA 0.718 5.188 4.470 -0.000 0.000 0.273 35 S C -1.050 173.636 174.600 0.143 0.000 1.148 35 S CA -0.997 57.256 58.200 0.087 0.000 0.833 35 S CB 0.974 64.191 63.200 0.028 0.000 1.130 35 S HN 0.288 nan 8.310 nan 0.000 0.470 36 L N 1.236 122.458 121.223 -0.003 0.000 2.346 36 L HA 0.694 5.033 4.340 -0.000 0.000 0.274 36 L C -1.325 175.467 176.870 -0.130 0.000 1.007 36 L CA -0.986 53.810 54.840 -0.074 0.000 0.818 36 L CB 1.737 43.641 42.059 -0.258 0.000 1.284 36 L HN 0.664 nan 8.230 nan 0.000 0.424 37 L N 2.759 123.863 121.223 -0.198 0.000 2.343 37 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 37 L C -1.385 175.312 176.870 -0.290 0.000 0.996 37 L CA 0.127 54.882 54.840 -0.143 0.000 0.831 37 L CB 1.004 43.018 42.059 -0.076 0.000 1.232 37 L HN 0.215 nan 8.230 nan 0.000 0.413 38 F N 3.886 123.702 119.950 -0.224 0.000 2.361 38 F HA 0.456 4.983 4.527 -0.000 0.000 0.364 38 F C 0.384 176.217 175.800 0.056 0.000 1.120 38 F CA -0.280 57.604 58.000 -0.193 0.000 1.102 38 F CB 0.846 39.601 39.000 -0.408 0.000 1.183 38 F HN 0.505 nan 8.300 nan 0.000 0.476 39 N N 4.272 123.098 118.700 0.210 0.000 2.419 39 N HA 0.565 5.305 4.740 -0.000 0.000 0.277 39 N C -1.372 174.342 175.510 0.340 0.000 1.006 39 N CA -0.600 52.534 53.050 0.140 0.000 0.923 39 N CB 1.261 39.773 38.487 0.041 0.000 1.140 39 N HN 0.572 nan 8.380 nan 0.000 0.488 40 Y N -0.808 119.598 120.300 0.176 0.000 2.741 40 Y HA 0.374 4.923 4.550 -0.001 0.000 0.339 40 Y C -1.493 174.543 175.900 0.226 0.000 1.226 40 Y CA -1.506 56.743 58.100 0.249 0.000 1.072 40 Y CB 0.652 39.372 38.460 0.433 0.000 1.331 40 Y HN 0.233 nan 8.280 nan 0.000 0.453 41 N N 1.949 120.891 118.700 0.404 0.000 2.402 41 N HA 0.061 4.801 4.740 -0.000 0.000 0.252 41 N C 0.024 175.791 175.510 0.429 0.000 1.118 41 N CA 0.204 53.416 53.050 0.270 0.000 0.945 41 N CB 0.161 38.785 38.487 0.228 0.000 1.147 41 N HN 0.920 nan 8.380 nan 0.000 0.495 42 N N 2.339 121.175 118.700 0.227 0.000 2.626 42 N HA -0.059 4.681 4.740 -0.000 0.000 0.193 42 N C 0.339 176.001 175.510 0.253 0.000 1.213 42 N CA 0.079 53.335 53.050 0.343 0.000 0.914 42 N CB 0.277 38.858 38.487 0.155 0.000 0.994 42 N HN 0.227 nan 8.380 nan 0.000 0.447 43 K N -0.399 120.140 120.400 0.232 0.000 2.361 43 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 43 K C 0.251 176.844 176.600 -0.011 0.000 1.032 43 K CA 0.261 56.614 56.287 0.110 0.000 1.048 43 K CB 0.083 32.657 32.500 0.122 0.000 0.842 43 K HN 0.262 nan 8.250 nan 0.000 0.526 44 F N -0.524 119.398 119.950 -0.047 0.000 2.592 44 F HA 0.147 4.674 4.527 -0.000 0.000 0.280 44 F C 1.050 176.603 175.800 -0.412 0.000 1.083 44 F CA 0.142 57.971 58.000 -0.286 0.000 1.365 44 F CB 0.499 39.177 39.000 -0.536 0.000 1.100 44 F HN -0.067 nan 8.300 nan 0.000 0.633 45 H N -0.448 118.855 119.070 0.389 0.000 2.906 45 H HA 0.468 5.024 4.556 -0.000 0.000 0.337 45 H C -0.857 174.529 175.328 0.096 0.000 1.257 45 H CA -0.867 55.294 56.048 0.188 0.000 1.192 45 H CB 1.273 31.089 29.762 0.091 0.000 1.912 45 H HN 0.059 nan 8.280 nan 0.000 0.573 46 N N -1.094 117.669 118.700 0.106 0.000 2.972 46 N HA 0.477 5.217 4.740 -0.000 0.000 0.262 46 N C -1.803 173.680 175.510 -0.045 0.000 1.478 46 N CA -0.757 52.304 53.050 0.019 0.000 0.841 46 N CB 2.233 40.773 38.487 0.089 0.000 1.512 46 N HN 0.150 nan 8.380 nan 0.000 0.548 47 V N 1.140 121.000 119.914 -0.091 0.000 2.443 47 V HA 0.433 4.553 4.120 -0.000 0.000 0.293 47 V C -0.602 175.515 176.094 0.038 0.000 1.021 47 V CA -0.576 61.580 62.300 -0.239 0.000 0.848 47 V CB 1.143 32.481 31.823 -0.808 0.000 0.998 47 V HN 0.489 nan 8.190 nan 0.000 0.424 48 L N 4.266 125.553 121.223 0.107 0.000 2.341 48 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 48 L C -0.170 176.810 176.870 0.183 0.000 1.005 48 L CA -0.487 54.440 54.840 0.145 0.000 0.818 48 L CB 2.042 44.159 42.059 0.096 0.000 1.259 48 L HN 0.641 nan 8.230 nan 0.000 0.418 49 Q N 3.249 123.137 119.800 0.147 0.000 2.274 49 Q HA 0.597 4.937 4.340 -0.000 0.000 0.256 49 Q C -0.940 175.035 176.000 -0.042 0.000 0.927 49 Q CA -0.562 55.197 55.803 -0.074 0.000 0.939 49 Q CB 1.785 30.515 28.738 -0.014 0.000 1.201 49 Q HN 0.584 nan 8.270 nan 0.000 0.426 50 V N 0.348 120.227 119.914 -0.058 0.000 3.156 50 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 50 V C -0.906 175.184 176.094 -0.007 0.000 1.208 50 V CA -0.948 61.352 62.300 0.001 0.000 1.063 50 V CB 1.777 33.632 31.823 0.052 0.000 1.098 50 V HN 0.941 nan 8.190 nan 0.000 0.452 51 D N -0.722 119.645 120.400 -0.055 0.000 2.478 51 D HA 0.271 4.911 4.640 -0.000 0.000 0.263 51 D C 0.991 177.025 176.300 -0.444 0.000 1.153 51 D CA -0.081 53.838 54.000 -0.134 0.000 1.038 51 D CB 1.115 41.861 40.800 -0.090 0.000 1.120 51 D HN 0.769 nan 8.370 nan 0.000 0.564 52 Q N -0.466 118.928 119.800 -0.677 0.000 2.077 52 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 52 Q C 1.605 177.395 176.000 -0.350 0.000 0.989 52 Q CA 1.879 57.131 55.803 -0.918 0.000 0.853 52 Q CB -0.023 28.428 28.738 -0.479 0.000 0.907 52 Q HN 0.602 nan 8.270 nan 0.000 0.418 53 E N 0.008 120.093 120.200 -0.193 0.000 2.038 53 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 53 E C 2.200 178.759 176.600 -0.068 0.000 1.000 53 E CA 1.688 58.031 56.400 -0.095 0.000 0.803 53 E CB -0.093 29.566 29.700 -0.068 0.000 0.750 53 E HN 0.504 nan 8.360 nan 0.000 0.448 54 Q N -0.187 119.573 119.800 -0.067 0.000 2.084 54 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 54 Q C 2.043 178.044 176.000 0.001 0.000 0.978 54 Q CA 1.228 57.014 55.803 -0.028 0.000 0.844 54 Q CB -0.245 28.483 28.738 -0.016 0.000 0.898 54 Q HN 0.243 nan 8.270 nan 0.000 0.426 55 F N 1.981 121.824 119.950 -0.179 0.000 2.069 55 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 55 F C 1.850 177.616 175.800 -0.057 0.000 1.113 55 F CA 1.651 59.580 58.000 -0.118 0.000 1.214 55 F CB 0.003 38.836 39.000 -0.279 0.000 0.978 55 F HN -0.150 nan 8.300 nan 0.000 0.474 56 K N -0.271 120.114 120.400 -0.024 0.000 2.097 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 56 K C 1.976 178.511 176.600 -0.109 0.000 1.049 56 K CA 1.651 57.892 56.287 -0.077 0.000 0.933 56 K CB -0.431 32.073 32.500 0.007 0.000 0.717 56 K HN 0.412 nan 8.250 nan 0.000 0.442 57 S N -0.477 115.174 115.700 -0.080 0.000 2.556 57 S HA 0.052 4.522 4.470 -0.000 0.000 0.216 57 S C 0.787 175.346 174.600 -0.068 0.000 0.970 57 S CA -0.217 57.946 58.200 -0.063 0.000 0.912 57 S CB -0.297 62.879 63.200 -0.040 0.000 0.790 57 S HN 0.337 nan 8.310 nan 0.000 0.504 58 c N 2.304 120.845 118.600 -0.099 0.000 4.365 58 c HA -0.148 4.421 4.570 -0.000 0.000 0.299 58 c C 0.417 174.489 174.090 -0.030 0.000 1.409 58 c CA 0.437 56.721 56.329 -0.075 0.000 2.007 58 c CB -3.064 39.405 42.510 -0.069 0.000 1.264 58 c HN 0.857 nan 8.230 nan 0.000 0.777 59 N N 0.679 119.366 118.700 -0.023 0.000 2.401 59 N HA 0.345 5.085 4.740 -0.000 0.000 0.255 59 N C 0.695 176.206 175.510 0.002 0.000 1.110 59 N CA 0.600 53.642 53.050 -0.012 0.000 0.949 59 N CB 0.970 39.447 38.487 -0.016 0.000 1.110 59 N HN 0.605 nan 8.380 nan 0.000 0.490 60 S N 0.801 116.502 115.700 0.002 0.000 2.602 60 S HA 0.024 4.494 4.470 -0.000 0.000 0.240 60 S C 1.278 175.878 174.600 -0.000 0.000 0.992 60 S CA -0.039 58.167 58.200 0.010 0.000 0.971 60 S CB -0.453 62.755 63.200 0.012 0.000 0.855 60 S HN 0.480 nan 8.310 nan 0.000 0.481 61 S N 0.760 116.457 115.700 -0.005 0.000 2.489 61 S HA 0.163 4.633 4.470 -0.000 0.000 0.228 61 S C 0.881 175.475 174.600 -0.009 0.000 0.995 61 S CA 0.461 58.656 58.200 -0.009 0.000 0.934 61 S CB -0.125 63.068 63.200 -0.011 0.000 0.771 61 S HN 0.410 nan 8.310 nan 0.000 0.522 62 S N 2.902 118.598 115.700 -0.007 0.000 2.486 62 S HA 0.391 4.861 4.470 -0.000 0.000 0.144 62 S C -2.858 171.738 174.600 -0.006 0.000 1.542 62 S CA -1.221 56.974 58.200 -0.008 0.000 1.262 62 S CB 0.491 63.685 63.200 -0.010 0.000 1.462 62 S HN 0.371 nan 8.310 nan 0.000 0.381 63 P HA 0.280 nan 4.420 nan 0.000 0.272 63 P C 0.653 177.950 177.300 -0.005 0.000 1.223 63 P CA -0.218 62.884 63.100 0.003 0.000 0.784 63 P CB 1.184 32.890 31.700 0.010 0.000 0.923 64 A N 1.928 124.749 122.820 0.001 0.000 2.021 64 A HA 0.409 4.728 4.320 -0.000 0.000 0.216 64 A C 1.045 178.628 177.584 -0.002 0.000 1.163 64 A CA 1.336 53.375 52.037 0.004 0.000 0.676 64 A CB -0.399 18.610 19.000 0.016 0.000 0.818 64 A HN 0.799 nan 8.150 nan 0.000 0.453 65 A N -0.977 121.842 122.820 -0.002 0.000 2.612 65 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 65 A C -0.498 177.019 177.584 -0.112 0.000 1.075 65 A CA 0.161 52.158 52.037 -0.066 0.000 0.680 65 A CB 0.779 19.798 19.000 0.031 0.000 1.279 65 A HN 1.147 nan 8.150 nan 0.000 0.411 66 S N -0.082 115.406 115.700 -0.354 0.000 2.540 66 S HA 0.859 5.328 4.470 -0.000 0.000 0.275 66 S C -1.483 172.766 174.600 -0.585 0.000 1.123 66 S CA -0.562 57.473 58.200 -0.274 0.000 0.907 66 S CB 1.076 64.198 63.200 -0.131 0.000 1.081 66 S HN 0.796 nan 8.310 nan 0.000 0.476 67 Y N 0.480 120.769 120.300 -0.018 0.000 2.477 67 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 67 Y C 0.870 176.813 175.900 0.073 0.000 0.981 67 Y CA -0.647 57.453 58.100 -0.000 0.000 1.033 67 Y CB 2.805 41.225 38.460 -0.066 0.000 1.245 67 Y HN 0.932 nan 8.280 nan 0.000 0.455 68 T N -3.719 110.984 114.554 0.249 0.000 3.541 68 T HA 0.074 4.424 4.350 -0.000 0.000 0.309 68 T C 0.835 175.667 174.700 0.221 0.000 0.973 68 T CA 0.250 62.516 62.100 0.276 0.000 0.993 68 T CB -0.404 68.557 68.868 0.154 0.000 1.206 68 T HN 0.562 nan 8.240 nan 0.000 0.489 69 S N 0.691 116.492 115.700 0.169 0.000 2.470 69 S HA 0.426 4.895 4.470 -0.000 0.000 0.225 69 S C 2.181 176.673 174.600 -0.180 0.000 1.006 69 S CA 0.957 59.168 58.200 0.018 0.000 0.934 69 S CB -0.601 62.615 63.200 0.028 0.000 0.778 69 S HN 1.633 nan 8.310 nan 0.000 0.517 70 G N 0.578 109.033 108.800 -0.575 0.000 2.195 70 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.246 70 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.246 70 G C 0.340 174.842 174.900 -0.663 0.000 0.984 70 G CA -0.229 44.164 45.100 -1.178 0.000 0.633 70 G HN 1.723 nan 8.290 nan 0.000 0.525 71 A N 0.649 123.291 122.820 -0.296 0.000 3.339 71 A HA 0.527 4.847 4.320 -0.000 0.000 0.219 71 A C -0.373 177.197 177.584 -0.023 0.000 0.974 71 A CA -0.003 51.968 52.037 -0.109 0.000 1.050 71 A CB 0.394 19.343 19.000 -0.085 0.000 1.271 71 A HN 0.183 nan 8.150 nan 0.000 0.565 72 D N 1.508 121.932 120.400 0.041 0.000 2.383 72 D HA 0.194 4.834 4.640 -0.000 0.000 0.252 72 D C 0.085 176.364 176.300 -0.035 0.000 1.166 72 D CA 0.795 54.805 54.000 0.016 0.000 0.879 72 D CB 1.562 42.338 40.800 -0.039 0.000 1.164 72 D HN 0.257 nan 8.370 nan 0.000 0.462 73 S N 2.735 118.398 115.700 -0.062 0.000 2.429 73 S HA 0.488 4.958 4.470 -0.000 0.000 0.302 73 S C -0.348 174.161 174.600 -0.152 0.000 1.115 73 S CA -0.778 57.378 58.200 -0.073 0.000 1.095 73 S CB 0.078 63.260 63.200 -0.031 0.000 0.987 73 S HN 0.290 nan 8.310 nan 0.000 0.474 74 I N 7.423 127.868 120.570 -0.208 0.000 2.389 74 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 74 I C -2.141 173.884 176.117 -0.153 0.000 0.999 74 I CA -2.544 58.586 61.300 -0.284 0.000 1.129 74 I CB 2.384 40.059 38.000 -0.540 0.000 1.288 74 I HN 0.482 nan 8.210 nan 0.000 0.444 75 P HA 0.205 nan 4.420 nan 0.000 0.275 75 P C -0.966 176.252 177.300 -0.136 0.000 1.227 75 P CA -0.203 62.856 63.100 -0.068 0.000 0.781 75 P CB 1.223 32.908 31.700 -0.025 0.000 0.906 76 L N 3.848 124.997 121.223 -0.124 0.000 2.445 76 L HA 0.301 4.641 4.340 -0.000 0.000 0.252 76 L C 1.577 178.392 176.870 -0.093 0.000 1.105 76 L CA -0.362 54.347 54.840 -0.219 0.000 0.943 76 L CB 0.661 42.630 42.059 -0.150 0.000 1.277 76 L HN 0.379 nan 8.230 nan 0.000 0.465 77 K N 0.625 120.974 120.400 -0.084 0.000 2.393 77 K HA 0.248 4.567 4.320 -0.000 0.000 0.193 77 K C 0.327 176.959 176.600 0.053 0.000 1.026 77 K CA -0.072 56.217 56.287 0.003 0.000 1.064 77 K CB 0.643 33.149 32.500 0.011 0.000 0.833 77 K HN 0.393 nan 8.250 nan 0.000 0.521 78 R N 1.057 121.614 120.500 0.094 0.000 2.698 78 R HA 0.351 4.691 4.340 -0.000 0.000 0.275 78 R C -2.991 173.481 176.300 0.286 0.000 1.001 78 R CA -2.265 53.941 56.100 0.178 0.000 0.896 78 R CB 1.729 32.145 30.300 0.193 0.000 1.218 78 R HN -0.098 nan 8.270 nan 0.000 0.462 79 P HA 0.261 nan 4.420 nan 0.000 0.269 79 P C -0.273 177.102 177.300 0.126 0.000 1.215 79 P CA 0.211 63.417 63.100 0.177 0.000 0.780 79 P CB 0.841 32.602 31.700 0.102 0.000 0.898 80 G N 0.139 108.960 108.800 0.034 0.000 2.359 80 G HA2 0.165 4.124 3.960 -0.000 0.000 0.303 80 G HA3 0.165 4.124 3.960 -0.000 0.000 0.303 80 G C -1.451 173.181 174.900 -0.447 0.000 1.293 80 G CA -0.744 44.205 45.100 -0.253 0.000 0.964 80 G HN 0.437 nan 8.290 nan 0.000 0.531 81 T N 0.945 115.109 114.554 -0.651 0.000 2.771 81 T HA 0.677 5.026 4.350 -0.000 0.000 0.281 81 T C -0.835 173.212 174.700 -1.090 0.000 0.982 81 T CA 0.085 61.773 62.100 -0.687 0.000 0.978 81 T CB 0.594 69.141 68.868 -0.535 0.000 0.930 81 T HN 0.423 nan 8.240 nan 0.000 0.447 82 F N 2.020 121.616 119.950 -0.589 0.000 2.522 82 F HA 0.632 5.159 4.527 -0.001 0.000 0.324 82 F C -0.515 174.761 175.800 -0.874 0.000 1.077 82 F CA -1.209 56.452 58.000 -0.566 0.000 0.944 82 F CB 1.348 40.190 39.000 -0.263 0.000 1.175 82 F HN 0.462 nan 8.300 nan 0.000 0.468 83 Y N 1.384 121.400 120.300 -0.473 0.000 2.409 83 Y HA 0.685 5.235 4.550 -0.000 0.000 0.343 83 Y C -1.026 174.506 175.900 -0.614 0.000 0.973 83 Y CA -1.393 56.408 58.100 -0.499 0.000 1.064 83 Y CB 1.613 39.782 38.460 -0.485 0.000 1.207 83 Y HN 0.357 nan 8.280 nan 0.000 0.452 84 F N 3.339 123.457 119.950 0.281 0.000 2.588 84 F HA 0.780 5.307 4.527 -0.001 0.000 0.310 84 F C -0.992 175.040 175.800 0.387 0.000 1.082 84 F CA -1.108 57.014 58.000 0.203 0.000 0.929 84 F CB 2.055 41.030 39.000 -0.042 0.000 1.254 84 F HN 0.278 nan 8.300 nan 0.000 0.455 85 L N 0.108 121.622 121.223 0.484 0.000 2.622 85 L HA 0.714 5.054 4.340 -0.000 0.000 0.258 85 L C -1.200 175.932 176.870 0.436 0.000 0.996 85 L CA -1.022 54.117 54.840 0.499 0.000 0.858 85 L CB 1.066 43.308 42.059 0.305 0.000 1.449 85 L HN 0.727 nan 8.230 nan 0.000 0.411 86 C N 1.013 120.537 119.300 0.373 0.000 2.435 86 C HA 0.706 5.166 4.460 -0.000 0.000 0.375 86 C C 1.676 176.730 174.990 0.106 0.000 1.281 86 C CA 0.569 59.733 59.018 0.244 0.000 1.963 86 C CB 0.104 27.904 27.740 0.101 0.000 2.490 86 C HN 1.093 nan 8.230 nan 0.000 0.557 87 G N 5.947 114.782 108.800 0.059 0.000 2.813 87 G HA2 0.125 4.085 3.960 -0.000 0.000 0.209 87 G HA3 0.125 4.085 3.960 -0.000 0.000 0.209 87 G C 0.643 175.491 174.900 -0.087 0.000 1.150 87 G CA 0.043 45.143 45.100 0.000 0.000 0.785 87 G HN 0.728 nan 8.290 nan 0.000 0.535 88 I N 1.624 122.070 120.570 -0.208 0.000 2.683 88 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 88 I C -2.088 173.819 176.117 -0.351 0.000 1.175 88 I CA -3.223 57.826 61.300 -0.419 0.000 1.429 88 I CB 0.199 37.656 38.000 -0.905 0.000 1.371 88 I HN -0.111 nan 8.210 nan 0.000 0.569 89 P HA 0.025 nan 4.420 nan 0.000 0.257 89 P C 0.943 178.278 177.300 0.057 0.000 1.162 89 P CA 1.197 64.266 63.100 -0.051 0.000 0.762 89 P CB 0.266 31.945 31.700 -0.035 0.000 0.753 90 G N 2.379 111.228 108.800 0.081 0.000 2.253 90 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.251 90 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.251 90 G C 1.128 176.150 174.900 0.203 0.000 0.998 90 G CA 0.316 45.496 45.100 0.133 0.000 0.621 90 G HN 0.653 nan 8.290 nan 0.000 0.524 91 H N -0.688 118.386 119.070 0.006 0.000 2.326 91 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 91 H C 2.907 178.202 175.328 -0.054 0.000 1.081 91 H CA 1.331 57.373 56.048 -0.011 0.000 1.334 91 H CB -0.123 29.647 29.762 0.014 0.000 1.385 91 H HN 0.541 nan 8.280 nan 0.000 0.504 92 c N 1.586 120.241 118.600 0.092 0.000 2.429 92 c HA -0.153 4.416 4.570 -0.000 0.000 0.277 92 c C 2.540 176.623 174.090 -0.011 0.000 1.262 92 c CA 1.262 57.599 56.329 0.015 0.000 1.733 92 c CB -0.725 41.790 42.510 0.009 0.000 2.010 92 c HN 0.511 nan 8.230 nan 0.000 0.483 93 Q N 0.345 120.147 119.800 0.004 0.000 2.291 93 Q HA 0.049 4.388 4.340 -0.000 0.000 0.206 93 Q C 1.761 177.759 176.000 -0.003 0.000 0.976 93 Q CA 1.113 56.912 55.803 -0.008 0.000 0.875 93 Q CB -0.224 28.516 28.738 0.003 0.000 0.927 93 Q HN 0.676 nan 8.270 nan 0.000 0.450 94 L N -1.453 119.772 121.223 0.003 0.000 2.611 94 L HA 0.220 4.560 4.340 -0.000 0.000 0.229 94 L C 0.879 177.752 176.870 0.004 0.000 1.137 94 L CA 0.422 55.258 54.840 -0.005 0.000 0.901 94 L CB 0.163 42.206 42.059 -0.026 0.000 1.098 94 L HN 0.456 nan 8.230 nan 0.000 0.456 95 G N -0.451 108.357 108.800 0.012 0.000 2.211 95 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.201 95 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.201 95 G C 0.384 175.346 174.900 0.103 0.000 0.997 95 G CA -0.351 44.789 45.100 0.068 0.000 0.652 95 G HN 0.334 nan 8.290 nan 0.000 0.500 96 Q N 1.387 121.148 119.800 -0.064 0.000 2.815 96 Q HA 0.410 4.749 4.340 -0.000 0.000 0.235 96 Q C 0.253 176.121 176.000 -0.219 0.000 1.354 96 Q CA 0.298 55.869 55.803 -0.387 0.000 0.953 96 Q CB -0.348 28.012 28.738 -0.630 0.000 1.613 96 Q HN 0.664 nan 8.270 nan 0.000 0.572 97 K N -0.604 119.856 120.400 0.101 0.000 2.562 97 K HA 0.612 4.932 4.320 -0.000 0.000 0.267 97 K C -1.884 175.120 176.600 0.674 0.000 0.938 97 K CA -0.965 55.603 56.287 0.468 0.000 0.840 97 K CB 1.755 34.363 32.500 0.180 0.000 1.390 97 K HN 0.084 nan 8.250 nan 0.000 0.428 98 V N 0.860 121.279 119.914 0.842 0.000 2.851 98 V HA 0.351 4.470 4.120 -0.000 0.000 0.307 98 V C -1.489 174.883 176.094 0.464 0.000 1.129 98 V CA -0.438 62.276 62.300 0.691 0.000 0.932 98 V CB 1.900 34.060 31.823 0.562 0.000 1.024 98 V HN 0.951 nan 8.190 nan 0.000 0.426 99 E N 6.199 126.544 120.200 0.243 0.000 2.197 99 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 99 E C -1.283 175.259 176.600 -0.096 0.000 0.995 99 E CA -0.694 55.586 56.400 -0.199 0.000 0.808 99 E CB 1.276 30.838 29.700 -0.231 0.000 1.093 99 E HN 0.591 nan 8.360 nan 0.000 0.394 100 I N 4.722 125.157 120.570 -0.225 0.000 2.382 100 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 100 I C -0.463 175.516 176.117 -0.231 0.000 1.007 100 I CA -0.715 60.393 61.300 -0.319 0.000 1.142 100 I CB 1.278 39.073 38.000 -0.342 0.000 1.289 100 I HN 0.484 nan 8.210 nan 0.000 0.453 101 K N 5.487 125.804 120.400 -0.138 0.000 2.268 101 K HA 0.476 4.796 4.320 -0.000 0.000 0.276 101 K C -0.571 176.086 176.600 0.096 0.000 1.080 101 K CA -0.433 55.841 56.287 -0.021 0.000 0.910 101 K CB 1.559 34.068 32.500 0.014 0.000 1.163 101 K HN 0.297 nan 8.250 nan 0.000 0.465 102 V N 3.726 123.717 119.914 0.128 0.000 2.364 102 V HA 0.024 4.144 4.120 -0.000 0.000 0.272 102 V C 0.096 176.285 176.094 0.159 0.000 1.036 102 V CA -0.614 61.801 62.300 0.193 0.000 0.880 102 V CB 0.874 32.871 31.823 0.290 0.000 0.991 102 V HN 0.838 nan 8.190 nan 0.000 0.460 103 D N 3.517 124.014 120.400 0.163 0.000 2.704 103 D HA -0.122 4.518 4.640 -0.000 0.000 0.232 103 D C -1.657 174.703 176.300 0.100 0.000 1.183 103 D CA 0.509 54.606 54.000 0.162 0.000 0.647 103 D CB -0.458 40.446 40.800 0.174 0.000 1.013 103 D HN 0.555 nan 8.370 nan 0.000 0.415 104 P HA 0.199 nan 4.420 nan 0.000 0.274 104 P C 1.299 178.624 177.300 0.042 0.000 1.237 104 P CA -0.236 62.888 63.100 0.041 0.000 0.793 104 P CB 0.935 32.651 31.700 0.027 0.000 0.977 105 G N 1.095 109.912 108.800 0.028 0.000 2.422 105 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.218 105 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.218 105 G C 0.641 175.555 174.900 0.023 0.000 1.140 105 G CA 0.725 45.841 45.100 0.026 0.000 0.775 105 G HN 0.748 nan 8.290 nan 0.000 0.545 106 S N -0.910 114.802 115.700 0.019 0.000 2.671 106 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 106 S C -0.068 174.541 174.600 0.015 0.000 1.116 106 S CA 0.096 58.305 58.200 0.016 0.000 0.912 106 S CB 1.959 65.166 63.200 0.012 0.000 1.130 106 S HN 0.503 nan 8.310 nan 0.000 0.501 107 S N 0.000 115.707 115.700 0.011 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 107 S CA 0.000 58.204 58.200 0.007 0.000 1.107 107 S CB 0.000 63.202 63.200 0.003 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517