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 1gsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 c N 1.229 119.810 118.600 -0.031 0.000 2.463 2 c HA 0.471 5.043 4.570 0.002 0.000 0.380 2 c C 1.220 175.274 174.090 -0.060 0.000 1.264 2 c CA -0.273 56.042 56.329 -0.023 0.000 2.161 2 c CB 0.336 42.834 42.510 -0.020 0.000 2.515 2 c HN 0.874 nan 8.230 nan 0.000 0.565 3 D N -0.237 120.127 120.400 -0.060 0.000 2.213 3 D HA 0.039 4.681 4.640 0.002 0.000 0.205 3 D C -0.416 175.554 176.300 -0.550 0.000 0.961 3 D CA 1.510 55.352 54.000 -0.264 0.000 0.853 3 D CB 0.200 40.890 40.800 -0.185 0.000 0.967 3 D HN 0.679 nan 8.370 nan 0.000 0.496 4 Y N -0.518 119.820 120.300 0.063 0.000 2.396 4 Y HA 0.298 4.849 4.550 0.002 0.000 0.332 4 Y C -0.389 175.559 175.900 0.080 0.000 1.034 4 Y CA -0.771 57.378 58.100 0.081 0.000 1.057 4 Y CB 2.195 40.729 38.460 0.124 0.000 1.220 4 Y HN -0.424 nan 8.280 nan 0.000 0.440 5 T N 2.887 117.539 114.554 0.164 0.000 2.842 5 T HA 0.319 4.670 4.350 0.002 0.000 0.308 5 T C -0.826 173.931 174.700 0.095 0.000 1.041 5 T CA -0.427 61.719 62.100 0.075 0.000 0.964 5 T CB -0.054 68.827 68.868 0.021 0.000 0.972 5 T HN 0.649 nan 8.240 nan 0.000 0.460 6 c N 4.242 122.899 118.600 0.095 0.000 2.184 6 c HA 0.734 5.305 4.570 0.002 0.000 0.328 6 c C 1.723 175.847 174.090 0.057 0.000 1.081 6 c CA -0.174 56.220 56.329 0.108 0.000 1.533 6 c CB -1.282 41.346 42.510 0.196 0.000 1.905 6 c HN 1.270 nan 8.230 nan 0.000 0.439 7 G N 3.902 112.730 108.800 0.047 0.000 2.601 7 G HA2 -0.306 3.656 3.960 0.002 0.000 0.306 7 G HA3 -0.306 3.656 3.960 0.002 0.000 0.306 7 G C 1.179 176.082 174.900 0.004 0.000 1.172 7 G CA 0.667 45.786 45.100 0.031 0.000 0.966 7 G HN 0.581 nan 8.290 nan 0.000 0.542 8 S N 1.771 117.465 115.700 -0.010 0.000 2.517 8 S HA 0.186 4.658 4.470 0.002 0.000 0.214 8 S C 0.736 175.288 174.600 -0.079 0.000 0.991 8 S CA 0.140 58.320 58.200 -0.033 0.000 0.906 8 S CB 0.018 63.204 63.200 -0.023 0.000 0.789 8 S HN 0.586 nan 8.310 nan 0.000 0.513 9 N N 1.511 120.145 118.700 -0.109 0.000 2.520 9 N HA 0.182 4.923 4.740 0.002 0.000 0.273 9 N C -0.784 174.487 175.510 -0.398 0.000 1.155 9 N CA -0.000 52.885 53.050 -0.276 0.000 0.967 9 N CB 0.958 39.272 38.487 -0.289 0.000 1.092 9 N HN 0.161 nan 8.380 nan 0.000 0.457 10 c N 4.311 122.614 118.600 -0.495 0.000 2.319 10 c HA 0.587 5.158 4.570 0.002 0.000 0.323 10 c C -1.187 172.623 174.090 -0.467 0.000 1.277 10 c CA -0.569 55.548 56.329 -0.354 0.000 1.517 10 c CB -1.482 40.924 42.510 -0.172 0.000 2.206 10 c HN 0.587 nan 8.230 nan 0.000 0.486 11 Y N 3.383 123.728 120.300 0.075 0.000 2.485 11 Y HA 0.620 5.172 4.550 0.003 0.000 0.345 11 Y C 0.705 176.678 175.900 0.122 0.000 0.998 11 Y CA -0.489 57.667 58.100 0.094 0.000 1.059 11 Y CB 1.877 40.399 38.460 0.104 0.000 1.234 11 Y HN 0.744 nan 8.280 nan 0.000 0.461 12 S N -0.711 115.154 115.700 0.275 0.000 2.745 12 S HA 0.371 4.842 4.470 0.002 0.000 0.292 12 S C 0.688 175.416 174.600 0.213 0.000 1.133 12 S CA -0.438 57.870 58.200 0.180 0.000 0.998 12 S CB 1.459 64.723 63.200 0.106 0.000 1.087 12 S HN 0.558 nan 8.310 nan 0.000 0.551 13 S N 0.947 116.742 115.700 0.158 0.000 2.399 13 S HA -0.068 4.403 4.470 0.002 0.000 0.231 13 S C 1.993 176.645 174.600 0.087 0.000 1.022 13 S CA 1.387 59.680 58.200 0.154 0.000 0.983 13 S CB -0.633 62.627 63.200 0.100 0.000 0.803 13 S HN 0.707 nan 8.310 nan 0.000 0.480 14 S N 1.749 117.491 115.700 0.070 0.000 2.383 14 S HA -0.102 4.369 4.470 0.002 0.000 0.227 14 S C 1.500 176.125 174.600 0.042 0.000 1.026 14 S CA 1.032 59.258 58.200 0.044 0.000 0.981 14 S CB -0.401 62.823 63.200 0.041 0.000 0.818 14 S HN 0.471 nan 8.310 nan 0.000 0.472 15 D N 1.276 121.721 120.400 0.074 0.000 2.097 15 D HA -0.065 4.576 4.640 0.002 0.000 0.195 15 D C 2.078 178.365 176.300 -0.023 0.000 0.989 15 D CA 0.878 54.918 54.000 0.066 0.000 0.827 15 D CB -0.470 40.437 40.800 0.178 0.000 0.966 15 D HN 0.214 nan 8.370 nan 0.000 0.456 16 V N 0.820 120.707 119.914 -0.045 0.000 2.358 16 V HA -0.187 3.935 4.120 0.002 0.000 0.246 16 V C 2.530 178.568 176.094 -0.093 0.000 1.047 16 V CA 1.550 63.769 62.300 -0.135 0.000 1.035 16 V CB -0.497 31.213 31.823 -0.189 0.000 0.658 16 V HN 0.122 nan 8.190 nan 0.000 0.452 17 S N -0.235 115.433 115.700 -0.053 0.000 2.368 17 S HA -0.202 4.269 4.470 0.002 0.000 0.225 17 S C 2.100 176.660 174.600 -0.068 0.000 1.030 17 S CA 1.977 60.138 58.200 -0.065 0.000 0.999 17 S CB -0.419 62.757 63.200 -0.040 0.000 0.844 17 S HN 0.677 nan 8.310 nan 0.000 0.459 18 T N 2.325 116.858 114.554 -0.034 0.000 2.708 18 T HA -0.040 4.312 4.350 0.002 0.000 0.266 18 T C 2.150 176.847 174.700 -0.006 0.000 1.037 18 T CA 1.266 63.355 62.100 -0.018 0.000 1.146 18 T CB -0.494 68.381 68.868 0.012 0.000 0.865 18 T HN 0.461 nan 8.240 nan 0.000 0.435 19 A N 1.145 123.977 122.820 0.021 0.000 1.877 19 A HA -0.162 4.159 4.320 0.002 0.000 0.216 19 A C 2.285 179.890 177.584 0.035 0.000 1.186 19 A CA 1.901 54.024 52.037 0.143 0.000 0.620 19 A CB -0.801 18.271 19.000 0.120 0.000 0.822 19 A HN 0.565 nan 8.150 nan 0.000 0.443 20 Q N -0.469 119.278 119.800 -0.090 0.000 2.061 20 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 20 Q C 2.199 177.926 176.000 -0.454 0.000 0.984 20 Q CA 1.832 57.464 55.803 -0.285 0.000 0.846 20 Q CB -0.385 28.209 28.738 -0.240 0.000 0.902 20 Q HN 0.591 nan 8.270 nan 0.000 0.421 21 A N 0.761 123.408 122.820 -0.288 0.000 1.908 21 A HA -0.186 4.136 4.320 0.002 0.000 0.218 21 A C 2.272 179.684 177.584 -0.287 0.000 1.181 21 A CA 1.900 53.791 52.037 -0.244 0.000 0.627 21 A CB -1.038 17.873 19.000 -0.147 0.000 0.818 21 A HN 0.593 nan 8.150 nan 0.000 0.445 22 A N -0.589 122.042 122.820 -0.316 0.000 1.858 22 A HA 0.137 4.458 4.320 0.002 0.000 0.216 22 A C 2.463 179.569 177.584 -0.796 0.000 1.190 22 A CA 1.961 53.766 52.037 -0.387 0.000 0.617 22 A CB -1.458 17.441 19.000 -0.170 0.000 0.827 22 A HN 0.766 nan 8.150 nan 0.000 0.443 23 G N -2.066 105.926 108.800 -1.346 0.000 2.422 23 G HA2 -0.256 3.706 3.960 0.002 0.000 0.218 23 G HA3 -0.256 3.706 3.960 0.002 0.000 0.218 23 G C 1.567 176.061 174.900 -0.676 0.000 1.146 23 G CA 1.268 45.465 45.100 -1.505 0.000 0.769 23 G HN 0.555 nan 8.290 nan 0.000 0.547 24 Y N 1.646 121.385 120.300 -0.936 0.000 2.242 24 Y HA -0.064 4.486 4.550 0.001 0.000 0.291 24 Y C 2.731 178.451 175.900 -0.299 0.000 1.137 24 Y CA 1.953 59.653 58.100 -0.666 0.000 1.181 24 Y CB -0.114 37.907 38.460 -0.732 0.000 0.989 24 Y HN 0.197 nan 8.280 nan 0.000 0.527 25 K N 0.595 120.808 120.400 -0.311 0.000 2.032 25 K HA -0.179 4.143 4.320 0.002 0.000 0.209 25 K C 1.911 178.343 176.600 -0.279 0.000 1.048 25 K CA 2.144 58.275 56.287 -0.261 0.000 0.927 25 K CB -0.851 31.535 32.500 -0.191 0.000 0.712 25 K HN 0.463 nan 8.250 nan 0.000 0.441 26 L N -0.123 120.930 121.223 -0.284 0.000 2.083 26 L HA -0.187 4.155 4.340 0.002 0.000 0.209 26 L C 2.591 179.362 176.870 -0.165 0.000 1.083 26 L CA 1.730 56.455 54.840 -0.192 0.000 0.752 26 L CB -0.611 41.339 42.059 -0.182 0.000 0.899 26 L HN 0.447 nan 8.230 nan 0.000 0.433 27 H N 0.207 119.102 119.070 -0.291 0.000 2.321 27 H HA -0.181 4.376 4.556 0.002 0.000 0.300 27 H C 2.128 177.238 175.328 -0.363 0.000 1.087 27 H CA 1.937 57.795 56.048 -0.315 0.000 1.319 27 H CB 0.079 29.614 29.762 -0.378 0.000 1.379 27 H HN 0.277 nan 8.280 nan 0.000 0.501 28 E N -0.419 119.411 120.200 -0.617 0.000 2.118 28 E HA -0.155 4.196 4.350 0.002 0.000 0.195 28 E C 1.138 177.524 176.600 -0.357 0.000 0.992 28 E CA 1.267 57.334 56.400 -0.555 0.000 0.804 28 E CB 0.047 29.467 29.700 -0.468 0.000 0.741 28 E HN 0.633 nan 8.360 nan 0.000 0.458 29 D N -0.908 119.331 120.400 -0.268 0.000 2.349 29 D HA 0.032 4.673 4.640 0.002 0.000 0.224 29 D C 0.865 177.075 176.300 -0.150 0.000 1.029 29 D CA 0.776 54.672 54.000 -0.174 0.000 0.879 29 D CB 0.447 41.172 40.800 -0.126 0.000 0.906 29 D HN 0.274 nan 8.370 nan 0.000 0.528 30 G N 1.387 110.072 108.800 -0.192 0.000 2.246 30 G HA2 -0.291 3.671 3.960 0.002 0.000 0.273 30 G HA3 -0.291 3.671 3.960 0.002 0.000 0.273 30 G C -0.085 174.783 174.900 -0.053 0.000 1.055 30 G CA 0.129 45.151 45.100 -0.130 0.000 0.851 30 G HN 0.354 nan 8.290 nan 0.000 0.500 31 E N -0.635 119.543 120.200 -0.035 0.000 2.299 31 E HA 0.766 5.117 4.350 0.002 0.000 0.265 31 E C 0.236 176.883 176.600 0.079 0.000 0.911 31 E CA -0.306 56.105 56.400 0.018 0.000 0.789 31 E CB 1.916 31.619 29.700 0.005 0.000 1.246 31 E HN 0.430 nan 8.360 nan 0.000 0.427 32 T N -2.252 112.376 114.554 0.123 0.000 2.883 32 T HA 0.730 5.081 4.350 0.002 0.000 0.296 32 T C -0.586 174.257 174.700 0.237 0.000 1.117 32 T CA -0.862 61.366 62.100 0.214 0.000 1.006 32 T CB 1.290 70.277 68.868 0.199 0.000 1.191 32 T HN 0.365 nan 8.240 nan 0.000 0.508 33 V N -2.239 117.892 119.914 0.361 0.000 3.007 33 V HA 0.993 5.114 4.120 0.002 0.000 0.311 33 V C 0.333 176.663 176.094 0.394 0.000 1.120 33 V CA -0.003 62.492 62.300 0.324 0.000 0.980 33 V CB 0.713 32.738 31.823 0.337 0.000 1.033 33 V HN 2.264 nan 8.190 nan 0.000 0.429 34 G N 2.297 111.257 108.800 0.266 0.000 2.730 34 G HA2 -0.070 3.892 3.960 0.002 0.000 0.686 34 G HA3 -0.070 3.892 3.960 0.002 0.000 0.686 34 G C 0.295 175.316 174.900 0.203 0.000 1.343 34 G CA -0.045 45.242 45.100 0.311 0.000 0.826 34 G HN 1.574 nan 8.290 nan 0.000 0.582 35 S N -0.133 115.669 115.700 0.171 0.000 2.481 35 S HA -0.038 4.433 4.470 0.002 0.000 0.231 35 S C 1.662 176.296 174.600 0.057 0.000 0.996 35 S CA 1.470 59.730 58.200 0.101 0.000 0.942 35 S CB -0.131 63.123 63.200 0.090 0.000 0.768 35 S HN 0.606 nan 8.310 nan 0.000 0.520 36 N N 0.927 119.643 118.700 0.026 0.000 2.251 36 N HA 0.202 4.943 4.740 0.002 0.000 0.217 36 N C -0.723 174.633 175.510 -0.257 0.000 1.124 36 N CA -0.123 52.847 53.050 -0.133 0.000 0.843 36 N CB 0.389 38.785 38.487 -0.152 0.000 1.024 36 N HN -0.047 nan 8.380 nan 0.000 0.501 37 S N 0.936 116.593 115.700 -0.072 0.000 3.341 37 S HA -0.225 4.246 4.470 0.002 0.000 0.414 37 S C -0.948 173.716 174.600 0.107 0.000 0.869 37 S CA 0.487 58.724 58.200 0.062 0.000 1.349 37 S CB -1.322 61.929 63.200 0.084 0.000 0.938 37 S HN 0.353 nan 8.310 nan 0.000 0.615 38 Y N 1.886 122.391 120.300 0.342 0.000 2.361 38 Y HA 0.545 5.097 4.550 0.002 0.000 0.332 38 Y C -1.624 174.621 175.900 0.576 0.000 1.101 38 Y CA -2.299 55.998 58.100 0.330 0.000 1.137 38 Y CB 0.922 39.438 38.460 0.094 0.000 1.207 38 Y HN 0.175 nan 8.280 nan 0.000 0.463 39 P HA 0.186 nan 4.420 nan 0.000 0.281 39 P C -1.123 176.416 177.300 0.399 0.000 1.249 39 P CA -0.013 63.435 63.100 0.580 0.000 0.810 39 P CB 1.529 33.545 31.700 0.527 0.000 1.008 40 H N -0.686 118.613 119.070 0.382 0.000 2.977 40 H HA 0.432 4.989 4.556 0.002 0.000 0.350 40 H C -0.696 174.795 175.328 0.272 0.000 1.238 40 H CA -1.266 54.959 56.048 0.294 0.000 1.124 40 H CB 1.237 31.087 29.762 0.147 0.000 1.866 40 H HN 0.270 nan 8.280 nan 0.000 0.550 41 K N 1.157 121.799 120.400 0.404 0.000 2.472 41 K HA -0.042 4.279 4.320 0.002 0.000 0.280 41 K C -1.407 175.287 176.600 0.156 0.000 1.028 41 K CA 0.023 56.350 56.287 0.068 0.000 1.045 41 K CB 0.149 32.639 32.500 -0.017 0.000 0.902 41 K HN 0.475 nan 8.250 nan 0.000 0.478 42 Y N 4.424 124.661 120.300 -0.105 0.000 2.342 42 Y HA 0.201 4.753 4.550 0.002 0.000 0.338 42 Y C 0.076 175.913 175.900 -0.104 0.000 0.965 42 Y CA -0.479 57.584 58.100 -0.062 0.000 1.159 42 Y CB 0.881 39.281 38.460 -0.100 0.000 1.157 42 Y HN 0.712 nan 8.280 nan 0.000 0.486 43 N N 3.441 121.684 118.700 -0.762 0.000 2.457 43 N HA -0.102 4.640 4.740 0.002 0.000 0.180 43 N C -0.095 174.971 175.510 -0.740 0.000 1.050 43 N CA 0.667 53.268 53.050 -0.749 0.000 0.906 43 N CB -0.053 37.815 38.487 -1.032 0.000 0.968 43 N HN 0.688 nan 8.380 nan 0.000 0.445 44 N N -0.823 117.171 118.700 -1.176 0.000 2.780 44 N HA -0.209 4.533 4.740 0.002 0.000 0.247 44 N C -0.467 174.833 175.510 -0.350 0.000 1.076 44 N CA 0.175 52.858 53.050 -0.612 0.000 0.688 44 N CB -1.573 36.869 38.487 -0.076 0.000 0.957 44 N HN 0.279 nan 8.380 nan 0.000 0.551 45 Y N -0.046 120.092 120.300 -0.270 0.000 2.333 45 Y HA -0.079 4.472 4.550 0.002 0.000 0.290 45 Y C 2.076 177.861 175.900 -0.193 0.000 1.144 45 Y CA 1.404 59.406 58.100 -0.164 0.000 1.228 45 Y CB -0.179 38.224 38.460 -0.096 0.000 0.985 45 Y HN 0.324 nan 8.280 nan 0.000 0.542 46 E N -0.555 119.562 120.200 -0.138 0.000 2.153 46 E HA 0.015 4.367 4.350 0.002 0.000 0.194 46 E C 1.772 178.075 176.600 -0.494 0.000 0.988 46 E CA 1.085 57.246 56.400 -0.398 0.000 0.811 46 E CB -0.470 28.701 29.700 -0.882 0.000 0.746 46 E HN 0.408 nan 8.360 nan 0.000 0.466 47 G N 0.154 108.694 108.800 -0.434 0.000 2.248 47 G HA2 -0.260 3.701 3.960 0.002 0.000 0.263 47 G HA3 -0.260 3.701 3.960 0.002 0.000 0.263 47 G C -0.332 174.348 174.900 -0.366 0.000 1.082 47 G CA -0.235 44.683 45.100 -0.304 0.000 0.863 47 G HN 0.085 nan 8.290 nan 0.000 0.495 48 F N 0.228 119.960 119.950 -0.363 0.000 2.506 48 F HA 0.351 4.879 4.527 0.002 0.000 0.351 48 F C 1.084 176.497 175.800 -0.644 0.000 1.136 48 F CA -0.828 56.811 58.000 -0.602 0.000 1.298 48 F CB 0.674 38.999 39.000 -1.126 0.000 1.145 48 F HN 0.047 nan 8.300 nan 0.000 0.593 49 D N 2.891 123.169 120.400 -0.203 0.000 2.631 49 D HA 0.125 4.766 4.640 0.002 0.000 0.227 49 D C -0.641 175.644 176.300 -0.025 0.000 1.146 49 D CA -0.185 53.756 54.000 -0.097 0.000 1.009 49 D CB -0.613 40.180 40.800 -0.012 0.000 1.057 49 D HN 0.019 nan 8.370 nan 0.000 0.509 50 F N 0.401 120.393 119.950 0.069 0.000 2.471 50 F HA 0.064 4.592 4.527 0.002 0.000 0.353 50 F C 2.096 177.942 175.800 0.077 0.000 1.113 50 F CA -0.480 57.534 58.000 0.025 0.000 1.262 50 F CB 0.834 39.781 39.000 -0.088 0.000 1.146 50 F HN 0.050 nan 8.300 nan 0.000 0.578 51 S N 0.352 116.215 115.700 0.273 0.000 2.562 51 S HA 0.099 4.570 4.470 0.002 0.000 0.221 51 S C 0.317 175.015 174.600 0.164 0.000 0.975 51 S CA 0.101 58.404 58.200 0.173 0.000 0.918 51 S CB -0.295 62.977 63.200 0.120 0.000 0.772 51 S HN 0.421 nan 8.310 nan 0.000 0.531 52 V N -1.398 118.645 119.914 0.215 0.000 2.919 52 V HA 0.684 4.805 4.120 0.002 0.000 0.316 52 V C -0.064 176.187 176.094 0.263 0.000 1.077 52 V CA -1.043 61.371 62.300 0.190 0.000 0.977 52 V CB 1.635 33.543 31.823 0.141 0.000 1.039 52 V HN 0.012 nan 8.190 nan 0.000 0.441 53 S N 2.057 117.833 115.700 0.126 0.000 2.603 53 S HA 0.465 4.936 4.470 0.002 0.000 0.268 53 S C 0.525 174.974 174.600 -0.251 0.000 1.317 53 S CA -0.049 58.159 58.200 0.013 0.000 1.012 53 S CB 0.941 64.135 63.200 -0.011 0.000 0.926 53 S HN 1.341 nan 8.310 nan 0.000 0.539 54 S N 2.085 117.476 115.700 -0.516 0.000 2.645 54 S HA 0.501 4.973 4.470 0.002 0.000 0.266 54 S C -2.494 171.853 174.600 -0.421 0.000 1.258 54 S CA -1.185 56.441 58.200 -0.958 0.000 0.990 54 S CB -0.437 62.290 63.200 -0.789 0.000 0.967 54 S HN 0.574 nan 8.310 nan 0.000 0.556 55 P HA 0.265 nan 4.420 nan 0.000 0.272 55 P C -1.404 175.479 177.300 -0.696 0.000 1.223 55 P CA -0.177 62.599 63.100 -0.540 0.000 0.784 55 P CB 0.107 31.588 31.700 -0.365 0.000 0.923 56 Y N 0.177 120.193 120.300 -0.473 0.000 2.487 56 Y HA 0.494 5.046 4.550 0.003 0.000 0.337 56 Y C 0.024 175.420 175.900 -0.841 0.000 1.076 56 Y CA -0.341 57.482 58.100 -0.461 0.000 1.115 56 Y CB 1.469 39.842 38.460 -0.144 0.000 1.235 56 Y HN 0.277 nan 8.280 nan 0.000 0.468 57 Y N -0.076 120.004 120.300 -0.366 0.000 2.442 57 Y HA 0.385 4.936 4.550 0.001 0.000 0.344 57 Y C -0.442 175.099 175.900 -0.599 0.000 0.976 57 Y CA -1.480 56.292 58.100 -0.547 0.000 1.040 57 Y CB 1.931 39.807 38.460 -0.974 0.000 1.228 57 Y HN 0.546 nan 8.280 nan 0.000 0.451 58 E N 2.906 123.023 120.200 -0.139 0.000 2.191 58 E HA 0.373 4.724 4.350 0.002 0.000 0.274 58 E C -1.438 175.206 176.600 0.075 0.000 0.948 58 E CA -0.837 55.469 56.400 -0.157 0.000 0.802 58 E CB 2.626 32.196 29.700 -0.217 0.000 1.137 58 E HN 0.704 nan 8.360 nan 0.000 0.397 59 W N 3.698 124.905 121.300 -0.155 0.000 3.097 59 W HA 0.330 4.992 4.660 0.003 0.000 0.335 59 W C -3.092 173.226 176.519 -0.335 0.000 1.114 59 W CA -2.442 54.822 57.345 -0.136 0.000 1.231 59 W CB 2.107 31.665 29.460 0.163 0.000 1.388 59 W HN 0.416 nan 8.180 nan 0.000 0.485 60 P HA 0.169 nan 4.420 nan 0.000 0.271 60 P C -0.626 176.237 177.300 -0.727 0.000 1.216 60 P CA 0.359 62.838 63.100 -1.036 0.000 0.776 60 P CB 1.140 31.950 31.700 -1.483 0.000 0.881 61 I N 3.586 123.888 120.570 -0.448 0.000 2.406 61 I HA 0.334 4.505 4.170 0.002 0.000 0.290 61 I C -1.148 174.843 176.117 -0.209 0.000 0.999 61 I CA -1.036 60.058 61.300 -0.343 0.000 1.124 61 I CB 0.792 38.475 38.000 -0.528 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.441 62 L N 6.509 127.695 121.223 -0.061 0.000 2.309 62 L HA 0.387 4.729 4.340 0.002 0.000 0.282 62 L C 1.434 178.447 176.870 0.238 0.000 1.036 62 L CA -0.506 54.380 54.840 0.077 0.000 0.806 62 L CB 1.823 43.920 42.059 0.064 0.000 1.220 62 L HN 0.740 nan 8.230 nan 0.000 0.429 63 S N -0.593 115.250 115.700 0.238 0.000 2.474 63 S HA -0.158 4.313 4.470 0.002 0.000 0.235 63 S C 1.773 176.434 174.600 0.103 0.000 0.997 63 S CA 0.898 59.200 58.200 0.171 0.000 0.949 63 S CB -0.308 62.915 63.200 0.039 0.000 0.766 63 S HN 0.816 nan 8.310 nan 0.000 0.517 64 S N 0.906 116.661 115.700 0.092 0.000 2.447 64 S HA 0.305 4.777 4.470 0.002 0.000 0.233 64 S C 1.835 176.477 174.600 0.070 0.000 1.006 64 S CA 0.833 59.071 58.200 0.063 0.000 0.957 64 S CB -0.940 62.292 63.200 0.052 0.000 0.773 64 S HN 1.497 nan 8.310 nan 0.000 0.507 65 G N 0.617 109.477 108.800 0.100 0.000 2.194 65 G HA2 -0.170 3.791 3.960 0.002 0.000 0.236 65 G HA3 -0.170 3.791 3.960 0.002 0.000 0.236 65 G C -0.378 174.568 174.900 0.076 0.000 0.987 65 G CA 0.091 45.247 45.100 0.094 0.000 0.635 65 G HN 0.544 nan 8.290 nan 0.000 0.520 66 D N -0.003 120.439 120.400 0.070 0.000 2.348 66 D HA 0.528 5.170 4.640 0.002 0.000 0.249 66 D C 0.631 176.983 176.300 0.086 0.000 1.110 66 D CA -0.273 53.766 54.000 0.065 0.000 0.967 66 D CB 1.812 42.641 40.800 0.048 0.000 1.139 66 D HN 0.093 nan 8.370 nan 0.000 0.466 67 V N 1.911 121.888 119.914 0.105 0.000 2.498 67 V HA -0.017 4.104 4.120 0.002 0.000 0.279 67 V C -0.062 176.141 176.094 0.181 0.000 1.048 67 V CA -0.599 61.813 62.300 0.186 0.000 0.967 67 V CB 0.556 32.501 31.823 0.203 0.000 0.988 67 V HN 0.392 nan 8.190 nan 0.000 0.473 68 Y N 4.562 124.887 120.300 0.041 0.000 2.717 68 Y HA 0.089 4.640 4.550 0.002 0.000 0.330 68 Y C 1.272 177.208 175.900 0.059 0.000 1.217 68 Y CA 0.818 58.839 58.100 -0.132 0.000 1.506 68 Y CB 0.864 38.927 38.460 -0.661 0.000 1.268 68 Y HN 0.724 nan 8.280 nan 0.000 0.561 69 S N 2.943 118.267 115.700 -0.627 0.000 2.960 69 S HA 0.622 5.093 4.470 0.002 0.000 0.256 69 S C 0.246 174.527 174.600 -0.533 0.000 1.017 69 S CA -0.022 57.955 58.200 -0.372 0.000 1.144 69 S CB -0.072 63.045 63.200 -0.138 0.000 1.109 69 S HN 1.510 nan 8.310 nan 0.000 0.638 70 G N -0.562 107.529 108.800 -1.182 0.000 2.340 70 G HA2 0.488 4.450 3.960 0.002 0.000 0.527 70 G HA3 0.488 4.450 3.960 0.002 0.000 0.527 70 G C 0.103 174.807 174.900 -0.326 0.000 1.381 70 G CA -0.119 44.633 45.100 -0.581 0.000 1.001 70 G HN 1.839 nan 8.290 nan 0.000 0.626 71 G N -0.967 107.841 108.800 0.014 0.000 2.584 71 G HA2 0.263 4.225 3.960 0.002 0.000 0.229 71 G HA3 0.263 4.225 3.960 0.002 0.000 0.229 71 G C 0.627 175.674 174.900 0.245 0.000 1.320 71 G CA 0.763 45.921 45.100 0.097 0.000 0.891 71 G HN 2.289 nan 8.290 nan 0.000 0.573 72 S N 1.821 117.627 115.700 0.176 0.000 2.525 72 S HA 0.439 4.910 4.470 0.002 0.000 0.285 72 S C -0.012 174.711 174.600 0.205 0.000 1.283 72 S CA 0.068 58.368 58.200 0.166 0.000 1.072 72 S CB 0.841 64.098 63.200 0.096 0.000 0.867 72 S HN 0.630 nan 8.310 nan 0.000 0.492 73 P HA 0.215 nan 4.420 nan 0.000 0.245 73 P C 0.894 178.097 177.300 -0.161 0.000 1.206 73 P CA 0.588 63.542 63.100 -0.243 0.000 0.781 73 P CB -0.490 30.884 31.700 -0.543 0.000 0.994 74 G N 0.685 109.474 108.800 -0.018 0.000 2.698 74 G HA2 -0.145 3.817 3.960 0.002 0.000 0.233 74 G HA3 -0.145 3.817 3.960 0.002 0.000 0.233 74 G C 0.771 175.704 174.900 0.055 0.000 1.352 74 G CA -0.096 45.014 45.100 0.017 0.000 0.879 74 G HN 0.344 nan 8.290 nan 0.000 0.567 75 A N -0.878 121.998 122.820 0.093 0.000 2.220 75 A HA 0.442 4.763 4.320 0.002 0.000 0.211 75 A C 0.686 178.352 177.584 0.138 0.000 1.176 75 A CA 1.476 53.624 52.037 0.185 0.000 0.834 75 A CB 0.086 19.188 19.000 0.170 0.000 0.868 75 A HN 0.644 nan 8.150 nan 0.000 0.488 76 D N 0.731 121.160 120.400 0.048 0.000 2.193 76 D HA 0.557 5.199 4.640 0.002 0.000 0.249 76 D C -0.085 176.105 176.300 -0.184 0.000 1.034 76 D CA 0.002 53.988 54.000 -0.023 0.000 0.902 76 D CB 0.979 41.808 40.800 0.049 0.000 1.182 76 D HN 0.072 nan 8.370 nan 0.000 0.436 77 R N 0.246 120.589 120.500 -0.262 0.000 2.668 77 R HA 0.469 4.811 4.340 0.002 0.000 0.272 77 R C -0.903 175.167 176.300 -0.383 0.000 1.019 77 R CA -0.971 54.907 56.100 -0.369 0.000 0.894 77 R CB 1.753 31.783 30.300 -0.450 0.000 1.228 77 R HN 0.337 nan 8.270 nan 0.000 0.460 78 V N -0.899 118.843 119.914 -0.287 0.000 2.435 78 V HA 0.660 4.781 4.120 0.002 0.000 0.290 78 V C -0.067 175.914 176.094 -0.188 0.000 1.030 78 V CA -0.760 61.396 62.300 -0.240 0.000 0.881 78 V CB 1.832 33.590 31.823 -0.108 0.000 0.983 78 V HN 0.362 nan 8.190 nan 0.000 0.445 79 V N 6.922 126.638 119.914 -0.331 0.000 2.384 79 V HA 0.652 4.773 4.120 0.002 0.000 0.287 79 V C -0.175 175.776 176.094 -0.238 0.000 1.020 79 V CA -0.243 61.807 62.300 -0.416 0.000 0.850 79 V CB 0.790 32.166 31.823 -0.745 0.000 0.987 79 V HN 0.968 nan 8.190 nan 0.000 0.436 80 F N 3.345 123.229 119.950 -0.109 0.000 2.611 80 F HA 0.874 5.402 4.527 0.001 0.000 0.324 80 F C -0.202 175.681 175.800 0.139 0.000 1.061 80 F CA -1.093 56.888 58.000 -0.032 0.000 0.954 80 F CB 1.355 40.340 39.000 -0.026 0.000 1.301 80 F HN 0.474 nan 8.300 nan 0.000 0.482 81 N N -0.292 118.601 118.700 0.322 0.000 2.879 81 N HA 0.258 4.999 4.740 0.002 0.000 0.329 81 N C 0.416 176.174 175.510 0.413 0.000 1.337 81 N CA -0.445 52.764 53.050 0.264 0.000 0.844 81 N CB 0.215 38.780 38.487 0.129 0.000 1.236 81 N HN 0.738 nan 8.380 nan 0.000 0.601 82 E N -0.631 119.764 120.200 0.325 0.000 2.204 82 E HA -0.059 4.293 4.350 0.002 0.000 0.195 82 E C 0.301 177.117 176.600 0.360 0.000 0.990 82 E CA 1.350 57.981 56.400 0.384 0.000 0.821 82 E CB -0.448 29.414 29.700 0.270 0.000 0.750 82 E HN 0.684 nan 8.360 nan 0.000 0.477 83 N N 0.143 118.951 118.700 0.180 0.000 2.314 83 N HA 0.003 4.744 4.740 0.002 0.000 0.200 83 N C -0.286 175.126 175.510 -0.162 0.000 1.135 83 N CA 0.128 53.206 53.050 0.046 0.000 0.835 83 N CB 0.200 38.704 38.487 0.027 0.000 0.989 83 N HN 0.026 nan 8.380 nan 0.000 0.478 84 N N 1.691 120.228 118.700 -0.271 0.000 2.754 84 N HA -0.202 4.539 4.740 0.002 0.000 0.248 84 N C -1.275 174.087 175.510 -0.248 0.000 1.093 84 N CA 0.759 53.453 53.050 -0.593 0.000 0.699 84 N CB -1.093 36.633 38.487 -1.269 0.000 1.016 84 N HN 0.450 nan 8.380 nan 0.000 0.552 85 Q N 0.233 119.997 119.800 -0.059 0.000 2.271 85 Q HA 0.377 4.719 4.340 0.002 0.000 0.258 85 Q C -0.070 175.934 176.000 0.006 0.000 0.936 85 Q CA -1.011 54.775 55.803 -0.030 0.000 0.909 85 Q CB 1.649 30.391 28.738 0.007 0.000 1.253 85 Q HN 0.317 nan 8.270 nan 0.000 0.440 86 L N 2.166 123.369 121.223 -0.034 0.000 2.477 86 L HA 0.121 4.462 4.340 0.002 0.000 0.272 86 L C 0.520 177.318 176.870 -0.119 0.000 1.157 86 L CA 0.713 55.514 54.840 -0.065 0.000 0.889 86 L CB 0.596 42.605 42.059 -0.082 0.000 1.158 86 L HN 0.850 nan 8.230 nan 0.000 0.473 87 A N 3.739 126.398 122.820 -0.267 0.000 1.943 87 A HA 0.636 4.957 4.320 0.002 0.000 0.213 87 A C 0.972 178.198 177.584 -0.597 0.000 1.181 87 A CA 0.897 52.604 52.037 -0.549 0.000 0.653 87 A CB -0.437 17.896 19.000 -1.112 0.000 0.833 87 A HN 1.020 nan 8.150 nan 0.000 0.451 88 G N -2.661 105.818 108.800 -0.535 0.000 2.315 88 G HA2 0.435 4.396 3.960 0.002 0.000 0.294 88 G HA3 0.435 4.396 3.960 0.002 0.000 0.294 88 G C -1.851 172.793 174.900 -0.428 0.000 1.300 88 G CA 0.019 44.910 45.100 -0.349 0.000 0.843 88 G HN 0.565 nan 8.290 nan 0.000 0.527 89 V N 1.274 120.954 119.914 -0.390 0.000 2.443 89 V HA 0.665 4.786 4.120 0.002 0.000 0.293 89 V C 0.282 176.182 176.094 -0.325 0.000 1.021 89 V CA -0.523 61.516 62.300 -0.434 0.000 0.848 89 V CB 0.918 32.380 31.823 -0.603 0.000 0.998 89 V HN 0.925 nan 8.190 nan 0.000 0.424 90 I N 1.536 121.879 120.570 -0.378 0.000 2.957 90 I HA 0.967 5.139 4.170 0.002 0.000 0.310 90 I C -0.441 175.601 176.117 -0.125 0.000 1.063 90 I CA -0.503 60.604 61.300 -0.322 0.000 1.033 90 I CB 2.649 40.311 38.000 -0.563 0.000 1.230 90 I HN 0.555 nan 8.210 nan 0.000 0.447 91 T N -0.270 114.350 114.554 0.109 0.000 2.894 91 T HA 0.380 4.731 4.350 0.002 0.000 0.309 91 T C 0.119 174.970 174.700 0.252 0.000 1.208 91 T CA -0.387 61.829 62.100 0.193 0.000 1.016 91 T CB 1.279 70.221 68.868 0.124 0.000 1.192 91 T HN 0.728 nan 8.240 nan 0.000 0.491 92 H N 1.619 120.790 119.070 0.168 0.000 2.535 92 H HA 0.159 4.717 4.556 0.002 0.000 0.273 92 H C 0.765 176.100 175.328 0.012 0.000 0.983 92 H CA 0.660 56.679 56.048 -0.049 0.000 1.238 92 H CB 0.088 29.768 29.762 -0.136 0.000 1.412 92 H HN 0.486 nan 8.280 nan 0.000 0.562 93 T N 0.408 115.060 114.554 0.164 0.000 2.829 93 T HA 0.244 4.595 4.350 0.002 0.000 0.293 93 T C 1.174 175.930 174.700 0.094 0.000 0.970 93 T CA 0.862 63.026 62.100 0.107 0.000 1.168 93 T CB 0.394 69.316 68.868 0.090 0.000 0.911 93 T HN 0.617 nan 8.240 nan 0.000 0.535 94 G N 2.105 110.948 108.800 0.072 0.000 2.143 94 G HA2 -0.014 3.947 3.960 0.002 0.000 0.249 94 G HA3 -0.014 3.947 3.960 0.002 0.000 0.249 94 G C 0.104 175.049 174.900 0.075 0.000 0.981 94 G CA -0.119 45.020 45.100 0.065 0.000 0.665 94 G HN 1.173 nan 8.290 nan 0.000 0.528 95 A N -0.376 122.495 122.820 0.084 0.000 2.365 95 A HA 0.863 5.184 4.320 0.002 0.000 0.318 95 A C 0.400 178.016 177.584 0.054 0.000 1.091 95 A CA 0.663 52.753 52.037 0.088 0.000 0.763 95 A CB 1.476 20.554 19.000 0.131 0.000 1.248 95 A HN 1.559 nan 8.150 nan 0.000 0.442 96 S N 1.595 117.320 115.700 0.042 0.000 2.537 96 S HA 0.440 4.912 4.470 0.002 0.000 0.286 96 S C 1.404 176.004 174.600 -0.001 0.000 1.299 96 S CA 1.113 59.323 58.200 0.017 0.000 1.067 96 S CB -0.393 62.816 63.200 0.015 0.000 0.864 96 S HN 2.534 nan 8.310 nan 0.000 0.494 97 G N 5.241 114.026 108.800 -0.026 0.000 2.660 97 G HA2 -0.376 3.585 3.960 0.002 0.000 0.321 97 G HA3 -0.376 3.585 3.960 0.002 0.000 0.321 97 G C 0.460 175.291 174.900 -0.116 0.000 1.246 97 G CA 0.944 46.010 45.100 -0.058 0.000 1.000 97 G HN 0.824 nan 8.290 nan 0.000 0.550 98 N N 1.731 120.367 118.700 -0.107 0.000 2.235 98 N HA 0.172 4.914 4.740 0.002 0.000 0.209 98 N C 0.414 175.906 175.510 -0.031 0.000 1.122 98 N CA -0.357 52.590 53.050 -0.171 0.000 0.845 98 N CB 0.112 38.542 38.487 -0.096 0.000 1.004 98 N HN 0.348 nan 8.380 nan 0.000 0.499 99 N N 0.298 119.004 118.700 0.009 0.000 2.317 99 N HA 0.198 4.940 4.740 0.002 0.000 0.245 99 N C -0.665 174.829 175.510 -0.027 0.000 1.294 99 N CA 0.501 53.587 53.050 0.059 0.000 0.924 99 N CB 0.551 39.092 38.487 0.090 0.000 1.186 99 N HN -0.069 nan 8.380 nan 0.000 0.495 100 F N -0.822 119.283 119.950 0.257 0.000 2.593 100 F HA 0.527 5.055 4.527 0.003 0.000 0.320 100 F C 0.152 176.175 175.800 0.372 0.000 1.060 100 F CA -0.838 57.311 58.000 0.249 0.000 0.940 100 F CB 1.531 40.710 39.000 0.297 0.000 1.268 100 F HN 0.111 nan 8.300 nan 0.000 0.475 101 V N -1.760 118.461 119.914 0.511 0.000 3.007 101 V HA 0.582 4.704 4.120 0.002 0.000 0.311 101 V C -0.716 175.449 176.094 0.118 0.000 1.120 101 V CA -1.155 61.372 62.300 0.379 0.000 0.980 101 V CB 1.712 33.669 31.823 0.224 0.000 1.033 101 V HN 0.739 nan 8.190 nan 0.000 0.429 102 E N 0.563 120.723 120.200 -0.066 0.000 2.373 102 E HA 0.333 4.684 4.350 0.002 0.000 0.263 102 E C -0.830 175.742 176.600 -0.047 0.000 1.073 102 E CA -0.390 55.868 56.400 -0.236 0.000 0.894 102 E CB 1.399 30.930 29.700 -0.280 0.000 1.008 102 E HN 0.825 nan 8.360 nan 0.000 0.420 103 c N 2.669 121.254 118.600 -0.024 0.000 2.435 103 c HA 0.226 4.798 4.570 0.002 0.000 0.375 103 c C 1.149 175.302 174.090 0.105 0.000 1.281 103 c CA -0.629 55.745 56.329 0.074 0.000 1.963 103 c CB -0.312 42.275 42.510 0.129 0.000 2.490 103 c HN 0.713 nan 8.230 nan 0.000 0.557 104 T N 0.000 114.601 114.554 0.078 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.126 62.100 0.043 0.000 1.349 104 T CB 0.000 68.882 68.868 0.024 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658