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 2wkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PCCEVITNVN LPDDNVQSTL SQIENAISDV MGKPLGYIMS NYDYQKNLRF DATA SEQUENCE GGSNEAYCFV RITSIGGINR SNNSALADQI TKLLVSNLNV KSRRIYVEFR DATA SEQUENCE D 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 C N 0.228 119.526 119.300 -0.003 0.000 2.498 2 C HA 0.783 5.245 4.460 0.003 0.000 0.316 2 C C -0.229 174.724 174.990 -0.062 0.000 1.209 2 C CA -0.347 58.658 59.018 -0.022 0.000 1.518 2 C CB 0.110 27.838 27.740 -0.020 0.000 2.147 2 C HN 0.809 nan 8.230 nan 0.000 0.483 3 C N 5.974 125.232 119.300 -0.070 0.000 2.344 3 C HA 0.649 5.111 4.460 0.003 0.000 0.326 3 C C -0.473 174.448 174.990 -0.116 0.000 1.201 3 C CA -0.196 58.749 59.018 -0.122 0.000 1.410 3 C CB -0.102 27.575 27.740 -0.106 0.000 2.070 3 C HN 0.958 nan 8.230 nan 0.000 0.445 4 E N 4.125 124.226 120.200 -0.165 0.000 2.133 4 E HA 0.461 4.813 4.350 0.003 0.000 0.274 4 E C -0.891 175.576 176.600 -0.220 0.000 0.930 4 E CA -0.443 55.871 56.400 -0.143 0.000 0.770 4 E CB 1.899 31.527 29.700 -0.120 0.000 1.104 4 E HN 0.536 nan 8.360 nan 0.000 0.403 5 V N 5.333 125.135 119.914 -0.187 0.000 2.364 5 V HA 0.297 4.419 4.120 0.003 0.000 0.272 5 V C -0.070 175.855 176.094 -0.282 0.000 1.036 5 V CA -0.435 61.701 62.300 -0.273 0.000 0.880 5 V CB 0.574 32.235 31.823 -0.269 0.000 0.991 5 V HN 0.617 nan 8.190 nan 0.000 0.460 6 I N 4.789 125.230 120.570 -0.217 0.000 2.354 6 I HA 0.521 4.693 4.170 0.003 0.000 0.286 6 I C 0.085 176.147 176.117 -0.091 0.000 1.007 6 I CA 0.132 61.377 61.300 -0.093 0.000 1.167 6 I CB 1.711 39.776 38.000 0.108 0.000 1.320 6 I HN 0.636 nan 8.210 nan 0.000 0.458 7 T N 3.009 117.472 114.554 -0.152 0.000 2.883 7 T HA 0.285 4.637 4.350 0.003 0.000 0.301 7 T C 0.128 174.861 174.700 0.055 0.000 1.158 7 T CA -0.723 61.330 62.100 -0.079 0.000 1.007 7 T CB 1.258 69.986 68.868 -0.233 0.000 1.186 7 T HN 0.664 nan 8.240 nan 0.000 0.499 8 N N 1.679 120.460 118.700 0.136 0.000 2.268 8 N HA 0.129 4.871 4.740 0.003 0.000 0.204 8 N C -0.083 175.639 175.510 0.352 0.000 1.124 8 N CA -0.157 53.006 53.050 0.189 0.000 0.838 8 N CB 0.024 38.588 38.487 0.129 0.000 0.994 8 N HN 0.282 nan 8.380 nan 0.000 0.489 9 V N 1.699 121.793 119.914 0.301 0.000 2.415 9 V HA 0.050 4.172 4.120 0.003 0.000 0.267 9 V C 0.290 176.553 176.094 0.282 0.000 1.042 9 V CA -0.650 61.812 62.300 0.269 0.000 1.000 9 V CB -0.159 31.784 31.823 0.199 0.000 1.015 9 V HN 0.268 nan 8.190 nan 0.000 0.478 10 N N 4.781 123.533 118.700 0.087 0.000 2.416 10 N HA 0.258 5.000 4.740 0.003 0.000 0.265 10 N C -0.934 174.465 175.510 -0.185 0.000 1.195 10 N CA -0.037 52.809 53.050 -0.340 0.000 0.943 10 N CB 0.565 38.886 38.487 -0.276 0.000 1.115 10 N HN 0.556 nan 8.380 nan 0.000 0.481 11 L N 5.662 126.747 121.223 -0.230 0.000 2.365 11 L HA 0.670 5.012 4.340 0.003 0.000 0.273 11 L C -2.285 174.422 176.870 -0.273 0.000 1.000 11 L CA -2.035 52.674 54.840 -0.218 0.000 0.819 11 L CB 1.824 43.724 42.059 -0.264 0.000 1.284 11 L HN 0.470 nan 8.230 nan 0.000 0.418 12 P HA 0.173 nan 4.420 nan 0.000 0.270 12 P C -0.224 176.960 177.300 -0.194 0.000 1.223 12 P CA -0.181 62.818 63.100 -0.168 0.000 0.785 12 P CB 0.607 32.237 31.700 -0.116 0.000 0.923 13 D N 0.479 120.788 120.400 -0.153 0.000 2.116 13 D HA -0.178 4.463 4.640 0.003 0.000 0.193 13 D C 1.214 177.436 176.300 -0.129 0.000 0.998 13 D CA 1.578 55.494 54.000 -0.140 0.000 0.836 13 D CB -0.503 40.244 40.800 -0.089 0.000 0.951 13 D HN 0.413 nan 8.370 nan 0.000 0.449 14 D N 0.112 120.451 120.400 -0.101 0.000 2.123 14 D HA -0.104 4.538 4.640 0.003 0.000 0.196 14 D C 1.732 177.971 176.300 -0.102 0.000 0.992 14 D CA 0.687 54.636 54.000 -0.085 0.000 0.833 14 D CB -0.363 40.399 40.800 -0.064 0.000 0.954 14 D HN 0.290 nan 8.370 nan 0.000 0.455 15 N N 0.304 118.929 118.700 -0.125 0.000 2.142 15 N HA -0.094 4.648 4.740 0.003 0.000 0.186 15 N C 2.055 177.454 175.510 -0.186 0.000 1.023 15 N CA 0.651 53.622 53.050 -0.132 0.000 0.852 15 N CB -0.101 38.309 38.487 -0.128 0.000 0.998 15 N HN 0.093 nan 8.380 nan 0.000 0.424 16 V N 2.366 122.103 119.914 -0.295 0.000 2.252 16 V HA -0.242 3.880 4.120 0.003 0.000 0.249 16 V C 2.595 178.576 176.094 -0.189 0.000 1.056 16 V CA 1.638 63.696 62.300 -0.404 0.000 1.022 16 V CB -0.584 30.911 31.823 -0.547 0.000 0.641 16 V HN 0.268 nan 8.190 nan 0.000 0.445 17 Q N 0.487 120.207 119.800 -0.133 0.000 2.061 17 Q HA -0.179 4.162 4.340 0.003 0.000 0.204 17 Q C 2.621 178.588 176.000 -0.055 0.000 0.984 17 Q CA 2.318 58.077 55.803 -0.073 0.000 0.846 17 Q CB -0.739 27.962 28.738 -0.060 0.000 0.902 17 Q HN 0.851 nan 8.270 nan 0.000 0.421 18 S N -0.334 115.329 115.700 -0.061 0.000 2.368 18 S HA -0.097 4.375 4.470 0.003 0.000 0.224 18 S C 2.109 176.689 174.600 -0.033 0.000 1.029 18 S CA 1.515 59.689 58.200 -0.042 0.000 0.988 18 S CB -0.717 62.458 63.200 -0.042 0.000 0.838 18 S HN 0.262 nan 8.310 nan 0.000 0.462 19 T N 3.428 117.958 114.554 -0.040 0.000 2.684 19 T HA 0.010 4.361 4.350 0.003 0.000 0.267 19 T C 1.752 176.455 174.700 0.004 0.000 1.036 19 T CA 1.676 63.768 62.100 -0.014 0.000 1.148 19 T CB -0.668 68.198 68.868 -0.004 0.000 0.863 19 T HN 0.298 nan 8.240 nan 0.000 0.436 20 L N 0.787 122.014 121.223 0.007 0.000 2.046 20 L HA -0.121 4.220 4.340 0.003 0.000 0.208 20 L C 2.908 179.778 176.870 0.001 0.000 1.077 20 L CA 1.179 56.030 54.840 0.017 0.000 0.747 20 L CB -0.663 41.412 42.059 0.026 0.000 0.896 20 L HN 0.294 nan 8.230 nan 0.000 0.432 21 S N -0.380 115.315 115.700 -0.009 0.000 2.359 21 S HA -0.260 4.212 4.470 0.003 0.000 0.224 21 S C 1.962 176.556 174.600 -0.010 0.000 1.035 21 S CA 1.621 59.815 58.200 -0.011 0.000 1.018 21 S CB -0.097 63.093 63.200 -0.016 0.000 0.876 21 S HN 0.471 nan 8.310 nan 0.000 0.448 22 Q N 0.088 119.882 119.800 -0.010 0.000 2.124 22 Q HA -0.006 4.336 4.340 0.003 0.000 0.202 22 Q C 2.224 178.220 176.000 -0.007 0.000 0.977 22 Q CA 1.600 57.398 55.803 -0.009 0.000 0.850 22 Q CB -0.273 28.459 28.738 -0.009 0.000 0.901 22 Q HN 0.586 nan 8.270 nan 0.000 0.429 23 I N 0.918 121.483 120.570 -0.007 0.000 2.226 23 I HA -0.268 3.904 4.170 0.003 0.000 0.245 23 I C 1.961 178.072 176.117 -0.009 0.000 1.100 23 I CA 1.270 62.563 61.300 -0.011 0.000 1.374 23 I CB -0.208 37.781 38.000 -0.017 0.000 1.057 23 I HN 0.243 nan 8.210 nan 0.000 0.413 24 E N 0.633 120.829 120.200 -0.006 0.000 2.085 24 E HA -0.283 4.069 4.350 0.003 0.000 0.194 24 E C 1.820 178.420 176.600 -0.000 0.000 0.994 24 E CA 1.641 58.040 56.400 -0.002 0.000 0.801 24 E CB -0.293 29.405 29.700 -0.003 0.000 0.743 24 E HN 0.424 nan 8.360 nan 0.000 0.453 25 N N 0.824 119.522 118.700 -0.004 0.000 2.104 25 N HA -0.179 4.563 4.740 0.003 0.000 0.190 25 N C 1.640 177.151 175.510 0.001 0.000 1.024 25 N CA 1.643 54.691 53.050 -0.004 0.000 0.853 25 N CB -0.126 38.357 38.487 -0.006 0.000 1.008 25 N HN 0.158 nan 8.380 nan 0.000 0.424 26 A N 0.421 123.242 122.820 0.001 0.000 1.898 26 A HA -0.020 4.302 4.320 0.003 0.000 0.216 26 A C 2.337 179.930 177.584 0.015 0.000 1.181 26 A CA 1.150 53.191 52.037 0.006 0.000 0.620 26 A CB -0.787 18.215 19.000 0.003 0.000 0.819 26 A HN 0.389 nan 8.150 nan 0.000 0.442 27 I N -0.651 119.929 120.570 0.017 0.000 2.118 27 I HA -0.290 3.882 4.170 0.003 0.000 0.241 27 I C 2.868 179.004 176.117 0.032 0.000 1.070 27 I CA 1.737 63.055 61.300 0.030 0.000 1.327 27 I CB -0.361 37.656 38.000 0.028 0.000 1.034 27 I HN 0.397 nan 8.210 nan 0.000 0.405 28 S N 0.200 115.914 115.700 0.024 0.000 2.365 28 S HA -0.288 4.184 4.470 0.003 0.000 0.225 28 S C 1.878 176.490 174.600 0.019 0.000 1.039 28 S CA 2.198 60.412 58.200 0.023 0.000 1.033 28 S CB -0.362 62.841 63.200 0.006 0.000 0.887 28 S HN 0.492 nan 8.310 nan 0.000 0.447 29 D N 0.355 120.763 120.400 0.013 0.000 2.077 29 D HA -0.078 4.564 4.640 0.003 0.000 0.193 29 D C 2.060 178.368 176.300 0.013 0.000 0.989 29 D CA 1.702 55.708 54.000 0.010 0.000 0.831 29 D CB -0.710 40.094 40.800 0.006 0.000 0.979 29 D HN 0.290 nan 8.370 nan 0.000 0.449 30 V N 0.668 120.591 119.914 0.016 0.000 2.295 30 V HA -0.208 3.913 4.120 0.003 0.000 0.246 30 V C 2.559 178.662 176.094 0.016 0.000 1.049 30 V CA 1.726 64.035 62.300 0.015 0.000 1.024 30 V CB -0.428 31.408 31.823 0.021 0.000 0.648 30 V HN 0.312 nan 8.190 nan 0.000 0.447 31 M N -0.557 119.060 119.600 0.027 0.000 2.556 31 M HA 0.246 4.728 4.480 0.003 0.000 0.245 31 M C 1.357 177.678 176.300 0.034 0.000 1.128 31 M CA 0.874 56.192 55.300 0.030 0.000 1.069 31 M CB 0.211 32.839 32.600 0.046 0.000 1.469 31 M HN 0.536 nan 8.290 nan 0.000 0.494 32 G N 2.531 111.350 108.800 0.033 0.000 2.272 32 G HA2 -0.259 3.703 3.960 0.003 0.000 0.280 32 G HA3 -0.259 3.703 3.960 0.003 0.000 0.280 32 G C -0.379 174.559 174.900 0.063 0.000 1.067 32 G CA 0.212 45.334 45.100 0.036 0.000 0.902 32 G HN 0.412 nan 8.290 nan 0.000 0.500 33 K N 0.659 121.103 120.400 0.073 0.000 2.471 33 K HA 0.550 4.872 4.320 0.003 0.000 0.252 33 K C -2.222 174.415 176.600 0.061 0.000 0.938 33 K CA -2.121 54.248 56.287 0.135 0.000 0.796 33 K CB 2.716 35.324 32.500 0.180 0.000 1.161 33 K HN 0.038 nan 8.250 nan 0.000 0.425 34 P HA -0.055 nan 4.420 nan 0.000 0.267 34 P C 0.376 177.581 177.300 -0.159 0.000 1.200 34 P CA -0.259 62.742 63.100 -0.165 0.000 0.772 34 P CB 0.764 32.246 31.700 -0.364 0.000 0.855 35 L N 3.064 124.218 121.223 -0.115 0.000 2.131 35 L HA -0.046 4.296 4.340 0.003 0.000 0.210 35 L C 2.547 179.361 176.870 -0.094 0.000 1.092 35 L CA 2.224 57.022 54.840 -0.071 0.000 0.759 35 L CB -1.428 40.599 42.059 -0.054 0.000 0.903 35 L HN 0.597 nan 8.230 nan 0.000 0.435 36 G N -1.852 106.836 108.800 -0.187 0.000 2.537 36 G HA2 -0.296 3.666 3.960 0.003 0.000 0.220 36 G HA3 -0.296 3.666 3.960 0.003 0.000 0.220 36 G C 0.812 175.645 174.900 -0.113 0.000 1.111 36 G CA 0.644 45.633 45.100 -0.186 0.000 0.748 36 G HN 0.459 nan 8.290 nan 0.000 0.564 37 Y N -0.256 120.044 120.300 -0.001 0.000 2.485 37 Y HA 0.460 5.010 4.550 0.000 0.000 0.260 37 Y C 0.818 176.717 175.900 -0.002 0.000 1.173 37 Y CA -1.534 56.566 58.100 -0.001 0.000 1.252 37 Y CB 0.089 38.550 38.460 0.001 0.000 1.123 37 Y HN 0.027 nan 8.280 nan 0.000 0.524 38 I N 0.913 121.556 120.570 0.121 0.000 2.378 38 I HA 0.287 4.459 4.170 0.003 0.000 0.291 38 I C -0.340 175.803 176.117 0.044 0.000 0.992 38 I CA -0.602 60.744 61.300 0.076 0.000 1.154 38 I CB 1.660 39.689 38.000 0.048 0.000 1.315 38 I HN -0.039 nan 8.210 nan 0.000 0.448 39 M N 6.399 126.019 119.600 0.034 0.000 2.336 39 M HA 0.508 4.990 4.480 0.003 0.000 0.342 39 M C -0.493 175.811 176.300 0.006 0.000 1.128 39 M CA -0.100 55.212 55.300 0.019 0.000 1.016 39 M CB 1.413 34.024 32.600 0.018 0.000 1.665 39 M HN 0.758 nan 8.290 nan 0.000 0.445 40 S N 3.397 119.101 115.700 0.006 0.000 2.627 40 S HA 0.816 5.288 4.470 0.003 0.000 0.283 40 S C -1.267 173.343 174.600 0.017 0.000 1.127 40 S CA -0.866 57.334 58.200 0.001 0.000 0.863 40 S CB 2.167 65.368 63.200 0.001 0.000 1.121 40 S HN 0.807 nan 8.310 nan 0.000 0.479 41 N N -0.866 117.848 118.700 0.023 0.000 2.745 41 N HA 0.414 5.155 4.740 0.003 0.000 0.256 41 N C -2.516 173.053 175.510 0.099 0.000 1.268 41 N CA -0.486 52.599 53.050 0.058 0.000 0.887 41 N CB 1.665 40.173 38.487 0.036 0.000 1.575 41 N HN 0.806 nan 8.380 nan 0.000 0.496 42 Y N 1.251 121.551 120.300 -0.000 0.000 2.332 42 Y HA 0.390 4.942 4.550 0.003 0.000 0.326 42 Y C -1.292 174.639 175.900 0.051 0.000 0.978 42 Y CA -0.694 57.415 58.100 0.014 0.000 1.205 42 Y CB 1.094 39.561 38.460 0.011 0.000 1.131 42 Y HN 0.439 nan 8.280 nan 0.000 0.462 43 D N 5.354 125.762 120.400 0.012 0.000 2.441 43 D HA 0.073 4.715 4.640 0.003 0.000 0.231 43 D C -1.440 174.903 176.300 0.071 0.000 1.073 43 D CA -0.313 53.733 54.000 0.076 0.000 0.850 43 D CB 0.312 41.126 40.800 0.024 0.000 1.062 43 D HN 0.513 nan 8.370 nan 0.000 0.524 44 Y N 3.977 124.329 120.300 0.087 0.000 2.584 44 Y HA 0.236 4.788 4.550 0.003 0.000 0.351 44 Y C -0.566 175.370 175.900 0.061 0.000 1.030 44 Y CA -0.032 58.128 58.100 0.099 0.000 1.332 44 Y CB 0.423 39.002 38.460 0.197 0.000 1.148 44 Y HN 0.220 nan 8.280 nan 0.000 0.528 45 Q N 7.173 126.748 119.800 -0.375 0.000 2.700 45 Q HA 0.103 4.445 4.340 0.003 0.000 0.249 45 Q C 0.881 176.649 176.000 -0.387 0.000 1.033 45 Q CA -0.345 55.260 55.803 -0.331 0.000 0.804 45 Q CB 1.136 29.809 28.738 -0.107 0.000 1.164 45 Q HN 0.903 nan 8.270 nan 0.000 0.500 46 K N -0.212 119.819 120.400 -0.615 0.000 2.211 46 K HA -0.078 4.244 4.320 0.003 0.000 0.204 46 K C 0.691 177.222 176.600 -0.116 0.000 1.047 46 K CA 1.100 57.166 56.287 -0.367 0.000 0.935 46 K CB 0.309 32.646 32.500 -0.272 0.000 0.728 46 K HN 0.078 nan 8.250 nan 0.000 0.452 47 N N 0.950 119.583 118.700 -0.111 0.000 2.398 47 N HA 0.024 4.766 4.740 0.003 0.000 0.188 47 N C -0.191 175.300 175.510 -0.032 0.000 1.122 47 N CA -0.099 52.920 53.050 -0.052 0.000 0.866 47 N CB 0.032 38.490 38.487 -0.048 0.000 0.970 47 N HN 0.160 nan 8.380 nan 0.000 0.462 48 L N 1.834 123.045 121.223 -0.021 0.000 2.499 48 L HA 0.052 4.394 4.340 0.003 0.000 0.273 48 L C 0.029 176.910 176.870 0.020 0.000 1.195 48 L CA 0.505 55.357 54.840 0.020 0.000 0.882 48 L CB 0.204 42.313 42.059 0.084 0.000 1.133 48 L HN -0.023 nan 8.230 nan 0.000 0.483 49 R N 4.712 125.195 120.500 -0.029 0.000 2.740 49 R HA 0.635 4.977 4.340 0.003 0.000 0.282 49 R C -1.533 174.661 176.300 -0.176 0.000 0.969 49 R CA -0.637 55.415 56.100 -0.081 0.000 0.918 49 R CB 1.995 32.244 30.300 -0.086 0.000 1.175 49 R HN 0.548 nan 8.270 nan 0.000 0.464 50 F N 0.054 119.733 119.950 -0.452 0.000 2.581 50 F HA 0.467 4.996 4.527 0.003 0.000 0.311 50 F C 0.606 176.222 175.800 -0.307 0.000 1.113 50 F CA -0.227 57.431 58.000 -0.570 0.000 0.935 50 F CB 2.222 40.473 39.000 -1.248 0.000 1.232 50 F HN 0.711 nan 8.300 nan 0.000 0.445 51 G N 2.721 110.827 108.800 -1.157 0.000 2.198 51 G HA2 0.104 4.066 3.960 0.003 0.000 0.260 51 G HA3 0.104 4.066 3.960 0.003 0.000 0.260 51 G C 1.057 175.744 174.900 -0.354 0.000 1.025 51 G CA 0.803 45.466 45.100 -0.728 0.000 0.769 51 G HN 2.331 nan 8.290 nan 0.000 0.507 52 G N -2.086 106.537 108.800 -0.295 0.000 2.143 52 G HA2 0.123 4.085 3.960 0.003 0.000 0.248 52 G HA3 0.123 4.085 3.960 0.003 0.000 0.248 52 G C 0.351 175.181 174.900 -0.117 0.000 0.991 52 G CA 1.447 46.443 45.100 -0.173 0.000 0.689 52 G HN 2.344 nan 8.290 nan 0.000 0.522 53 S N -0.947 114.683 115.700 -0.116 0.000 2.547 53 S HA 0.588 5.060 4.470 0.003 0.000 0.281 53 S C 0.333 174.916 174.600 -0.028 0.000 1.118 53 S CA 0.053 58.220 58.200 -0.054 0.000 0.947 53 S CB 1.561 64.743 63.200 -0.030 0.000 1.053 53 S HN 0.355 nan 8.310 nan 0.000 0.482 54 N N 2.824 121.522 118.700 -0.002 0.000 2.362 54 N HA 0.122 4.864 4.740 0.003 0.000 0.204 54 N C 0.010 175.557 175.510 0.062 0.000 1.166 54 N CA 0.038 53.102 53.050 0.023 0.000 0.831 54 N CB 0.110 38.606 38.487 0.015 0.000 1.008 54 N HN 0.591 nan 8.380 nan 0.000 0.472 55 E N 0.216 120.459 120.200 0.073 0.000 2.391 55 E HA 0.207 4.559 4.350 0.003 0.000 0.255 55 E C -0.037 176.655 176.600 0.153 0.000 1.187 55 E CA -0.339 56.120 56.400 0.099 0.000 0.941 55 E CB 0.566 30.319 29.700 0.089 0.000 1.010 55 E HN 0.279 nan 8.360 nan 0.000 0.458 56 A N 1.698 124.608 122.820 0.150 0.000 2.565 56 A HA 0.108 4.430 4.320 0.003 0.000 0.237 56 A C -0.681 177.048 177.584 0.241 0.000 1.053 56 A CA 0.644 52.784 52.037 0.171 0.000 0.755 56 A CB -0.249 18.827 19.000 0.127 0.000 0.980 56 A HN 0.532 nan 8.150 nan 0.000 0.506 57 Y N 0.695 121.038 120.300 0.072 0.000 2.521 57 Y HA 0.470 5.022 4.550 0.003 0.000 0.332 57 Y C -1.115 174.807 175.900 0.037 0.000 1.121 57 Y CA -1.061 57.075 58.100 0.060 0.000 1.037 57 Y CB 1.386 39.901 38.460 0.091 0.000 1.330 57 Y HN 0.785 nan 8.280 nan 0.000 0.452 58 C N 6.021 124.877 119.300 -0.741 0.000 2.396 58 C HA 0.554 5.016 4.460 0.003 0.000 0.321 58 C C -1.109 173.464 174.990 -0.696 0.000 1.233 58 C CA -0.878 57.816 59.018 -0.540 0.000 1.440 58 C CB 0.212 27.759 27.740 -0.320 0.000 2.110 58 C HN 0.681 nan 8.230 nan 0.000 0.473 59 F N 3.803 123.468 119.950 -0.475 0.000 2.388 59 F HA 0.697 5.226 4.527 0.004 0.000 0.358 59 F C -0.488 175.172 175.800 -0.235 0.000 1.122 59 F CA -0.839 57.005 58.000 -0.259 0.000 1.056 59 F CB 0.911 39.921 39.000 0.016 0.000 1.155 59 F HN 0.385 nan 8.300 nan 0.000 0.461 60 V N 7.517 126.886 119.914 -0.908 0.000 2.384 60 V HA 0.479 4.600 4.120 0.003 0.000 0.287 60 V C -0.240 175.233 176.094 -1.035 0.000 1.020 60 V CA -0.818 61.005 62.300 -0.795 0.000 0.850 60 V CB 1.461 32.966 31.823 -0.531 0.000 0.987 60 V HN 0.703 nan 8.190 nan 0.000 0.436 61 R N 4.859 124.856 120.500 -0.838 0.000 2.310 61 R HA 0.660 5.002 4.340 0.003 0.000 0.324 61 R C -1.313 174.721 176.300 -0.445 0.000 0.955 61 R CA -0.558 55.152 56.100 -0.650 0.000 0.830 61 R CB 1.097 31.122 30.300 -0.457 0.000 1.154 61 R HN 0.701 nan 8.270 nan 0.000 0.458 62 I N 3.634 123.904 120.570 -0.500 0.000 2.354 62 I HA 0.226 4.398 4.170 0.003 0.000 0.286 62 I C -0.409 175.606 176.117 -0.169 0.000 1.007 62 I CA -0.357 60.715 61.300 -0.381 0.000 1.167 62 I CB 2.208 39.855 38.000 -0.588 0.000 1.320 62 I HN 0.477 nan 8.210 nan 0.000 0.458 63 T N 4.744 119.250 114.554 -0.079 0.000 2.770 63 T HA 0.528 4.880 4.350 0.003 0.000 0.283 63 T C -0.070 174.641 174.700 0.018 0.000 0.988 63 T CA -0.634 61.459 62.100 -0.011 0.000 0.957 63 T CB 1.240 70.096 68.868 -0.019 0.000 0.930 63 T HN 0.701 nan 8.240 nan 0.000 0.443 64 S N 1.895 117.624 115.700 0.049 0.000 2.811 64 S HA 0.797 5.269 4.470 0.003 0.000 0.311 64 S C -0.431 174.179 174.600 0.016 0.000 1.152 64 S CA -1.066 57.156 58.200 0.036 0.000 0.864 64 S CB 0.981 64.218 63.200 0.061 0.000 1.226 64 S HN 0.708 nan 8.310 nan 0.000 0.541 65 I N -2.714 117.853 120.570 -0.006 0.000 2.956 65 I HA 0.802 4.974 4.170 0.003 0.000 0.311 65 I C 0.157 176.259 176.117 -0.024 0.000 1.436 65 I CA -0.095 61.195 61.300 -0.017 0.000 0.872 65 I CB 0.579 38.558 38.000 -0.035 0.000 2.099 65 I HN 1.253 nan 8.210 nan 0.000 0.624 66 G N 0.722 109.514 108.800 -0.014 0.000 2.459 66 G HA2 0.424 4.386 3.960 0.003 0.000 0.685 66 G HA3 0.424 4.386 3.960 0.003 0.000 0.685 66 G C 0.330 175.228 174.900 -0.003 0.000 1.303 66 G CA -0.295 44.807 45.100 0.003 0.000 0.907 66 G HN 1.550 nan 8.290 nan 0.000 0.632 67 G N -0.856 107.943 108.800 -0.002 0.000 2.187 67 G HA2 -0.199 3.763 3.960 0.003 0.000 0.261 67 G HA3 -0.199 3.763 3.960 0.003 0.000 0.261 67 G C 1.278 176.153 174.900 -0.042 0.000 1.000 67 G CA 1.425 46.514 45.100 -0.019 0.000 0.718 67 G HN 2.061 nan 8.290 nan 0.000 0.519 68 I N -1.828 118.712 120.570 -0.051 0.000 2.556 68 I HA 0.219 4.391 4.170 0.003 0.000 0.251 68 I C 0.282 176.359 176.117 -0.068 0.000 1.105 68 I CA 0.723 61.993 61.300 -0.050 0.000 1.436 68 I CB 0.249 38.227 38.000 -0.037 0.000 1.139 68 I HN 0.125 nan 8.210 nan 0.000 0.438 69 N N 1.073 119.716 118.700 -0.095 0.000 2.399 69 N HA 0.316 5.058 4.740 0.003 0.000 0.280 69 N C 0.837 176.253 175.510 -0.158 0.000 1.008 69 N CA 0.279 53.267 53.050 -0.103 0.000 0.894 69 N CB 1.995 40.436 38.487 -0.078 0.000 1.273 69 N HN 0.235 nan 8.380 nan 0.000 0.486 70 R N 1.482 121.903 120.500 -0.131 0.000 2.075 70 R HA -0.106 4.236 4.340 0.003 0.000 0.232 70 R C 2.106 178.327 176.300 -0.131 0.000 1.126 70 R CA 2.315 58.328 56.100 -0.145 0.000 0.963 70 R CB -1.444 28.801 30.300 -0.092 0.000 0.858 70 R HN 0.748 nan 8.270 nan 0.000 0.435 71 S N 0.506 116.152 115.700 -0.091 0.000 2.414 71 S HA -0.112 4.360 4.470 0.003 0.000 0.227 71 S C 1.725 176.283 174.600 -0.070 0.000 1.022 71 S CA 0.985 59.145 58.200 -0.066 0.000 0.958 71 S CB -0.116 63.058 63.200 -0.043 0.000 0.797 71 S HN 0.580 nan 8.310 nan 0.000 0.493 72 N N 3.021 121.671 118.700 -0.084 0.000 2.106 72 N HA 0.013 4.754 4.740 0.003 0.000 0.188 72 N C 1.463 176.901 175.510 -0.120 0.000 1.029 72 N CA 1.306 54.310 53.050 -0.077 0.000 0.848 72 N CB -0.799 37.648 38.487 -0.068 0.000 1.007 72 N HN 0.398 nan 8.380 nan 0.000 0.423 73 N N 0.265 118.809 118.700 -0.260 0.000 2.149 73 N HA -0.107 4.635 4.740 0.003 0.000 0.188 73 N C 1.744 177.093 175.510 -0.268 0.000 1.019 73 N CA 0.804 53.528 53.050 -0.545 0.000 0.857 73 N CB -0.538 37.341 38.487 -1.014 0.000 0.997 73 N HN 0.179 nan 8.380 nan 0.000 0.426 74 S N 0.173 115.780 115.700 -0.156 0.000 2.371 74 S HA 0.073 4.545 4.470 0.003 0.000 0.224 74 S C 1.938 176.539 174.600 0.002 0.000 1.029 74 S CA 1.041 59.212 58.200 -0.047 0.000 0.978 74 S CB -0.145 63.028 63.200 -0.044 0.000 0.833 74 S HN 0.363 nan 8.310 nan 0.000 0.466 75 A N 1.411 124.224 122.820 -0.012 0.000 1.897 75 A HA 0.096 4.418 4.320 0.003 0.000 0.215 75 A C 2.117 179.719 177.584 0.031 0.000 1.181 75 A CA 1.436 53.477 52.037 0.006 0.000 0.620 75 A CB -0.908 18.089 19.000 -0.004 0.000 0.821 75 A HN 0.544 nan 8.150 nan 0.000 0.443 76 L N 0.105 121.360 121.223 0.053 0.000 1.970 76 L HA -0.138 4.203 4.340 0.003 0.000 0.212 76 L C 2.729 179.667 176.870 0.114 0.000 1.071 76 L CA 2.415 57.315 54.840 0.101 0.000 0.751 76 L CB -0.981 41.180 42.059 0.170 0.000 0.889 76 L HN 0.361 nan 8.230 nan 0.000 0.432 77 A N -0.864 122.074 122.820 0.197 0.000 1.917 77 A HA -0.347 3.975 4.320 0.003 0.000 0.219 77 A C 2.092 179.697 177.584 0.036 0.000 1.182 77 A CA 2.217 54.320 52.037 0.111 0.000 0.633 77 A CB -1.191 17.919 19.000 0.184 0.000 0.819 77 A HN 0.650 nan 8.150 nan 0.000 0.448 78 D N -1.446 118.979 120.400 0.042 0.000 2.097 78 D HA -0.172 4.470 4.640 0.003 0.000 0.195 78 D C 2.130 178.435 176.300 0.009 0.000 0.989 78 D CA 1.535 55.547 54.000 0.021 0.000 0.827 78 D CB -0.086 40.725 40.800 0.020 0.000 0.966 78 D HN 0.319 nan 8.370 nan 0.000 0.456 79 Q N -0.053 119.754 119.800 0.012 0.000 2.050 79 Q HA -0.092 4.249 4.340 0.003 0.000 0.202 79 Q C 2.596 178.591 176.000 -0.008 0.000 0.980 79 Q CA 0.885 56.690 55.803 0.004 0.000 0.840 79 Q CB -0.371 28.372 28.738 0.008 0.000 0.898 79 Q HN 0.494 nan 8.270 nan 0.000 0.424 80 I N 0.237 120.796 120.570 -0.018 0.000 2.252 80 I HA -0.250 3.922 4.170 0.003 0.000 0.245 80 I C 2.164 178.250 176.117 -0.051 0.000 1.102 80 I CA 1.239 62.511 61.300 -0.045 0.000 1.385 80 I CB -0.382 37.568 38.000 -0.084 0.000 1.064 80 I HN 0.152 nan 8.210 nan 0.000 0.414 81 T N 0.650 115.175 114.554 -0.048 0.000 2.684 81 T HA -0.209 4.143 4.350 0.003 0.000 0.267 81 T C 1.950 176.635 174.700 -0.025 0.000 1.036 81 T CA 1.319 63.393 62.100 -0.044 0.000 1.148 81 T CB -0.159 68.691 68.868 -0.031 0.000 0.863 81 T HN 0.276 nan 8.240 nan 0.000 0.436 82 K N 0.244 120.636 120.400 -0.014 0.000 2.026 82 K HA -0.036 4.286 4.320 0.003 0.000 0.208 82 K C 2.219 178.814 176.600 -0.007 0.000 1.048 82 K CA 0.870 57.153 56.287 -0.006 0.000 0.929 82 K CB -0.360 32.139 32.500 -0.002 0.000 0.713 82 K HN 0.142 nan 8.250 nan 0.000 0.439 83 L N 1.402 122.619 121.223 -0.010 0.000 1.989 83 L HA -0.186 4.156 4.340 0.003 0.000 0.211 83 L C 2.238 179.105 176.870 -0.004 0.000 1.071 83 L CA 1.534 56.369 54.840 -0.008 0.000 0.749 83 L CB -0.973 41.080 42.059 -0.011 0.000 0.890 83 L HN 0.189 nan 8.230 nan 0.000 0.431 84 L N -1.816 119.399 121.223 -0.013 0.000 2.012 84 L HA -0.234 4.108 4.340 0.003 0.000 0.210 84 L C 2.486 179.357 176.870 0.001 0.000 1.073 84 L CA 0.860 55.696 54.840 -0.007 0.000 0.748 84 L CB -0.724 41.310 42.059 -0.041 0.000 0.891 84 L HN 0.067 nan 8.230 nan 0.000 0.431 85 V N -0.712 119.199 119.914 -0.006 0.000 2.324 85 V HA -0.346 3.776 4.120 0.003 0.000 0.250 85 V C 2.703 178.802 176.094 0.009 0.000 1.060 85 V CA 2.227 64.529 62.300 0.003 0.000 1.042 85 V CB -0.555 31.270 31.823 0.003 0.000 0.650 85 V HN 0.512 nan 8.190 nan 0.000 0.450 86 S N -0.503 115.200 115.700 0.005 0.000 2.428 86 S HA -0.098 4.374 4.470 0.003 0.000 0.230 86 S C 1.678 176.282 174.600 0.006 0.000 1.014 86 S CA 1.282 59.485 58.200 0.005 0.000 0.957 86 S CB -0.297 62.904 63.200 0.002 0.000 0.784 86 S HN 0.695 nan 8.310 nan 0.000 0.499 87 N N -0.047 118.659 118.700 0.010 0.000 2.294 87 N HA 0.200 4.942 4.740 0.003 0.000 0.186 87 N C 0.691 176.213 175.510 0.020 0.000 1.107 87 N CA 0.292 53.348 53.050 0.010 0.000 0.884 87 N CB 0.373 38.865 38.487 0.009 0.000 1.030 87 N HN 0.307 nan 8.380 nan 0.000 0.482 88 L N 0.446 121.688 121.223 0.033 0.000 2.642 88 L HA 0.220 4.562 4.340 0.003 0.000 0.233 88 L C 0.483 177.382 176.870 0.048 0.000 1.077 88 L CA 0.350 55.222 54.840 0.053 0.000 0.879 88 L CB -0.028 42.078 42.059 0.077 0.000 1.151 88 L HN 0.027 nan 8.230 nan 0.000 0.495 89 N N -0.760 117.962 118.700 0.036 0.000 2.882 89 N HA -0.184 4.558 4.740 0.003 0.000 0.249 89 N C -0.623 174.914 175.510 0.046 0.000 1.079 89 N CA 0.860 53.932 53.050 0.038 0.000 0.800 89 N CB -1.214 37.296 38.487 0.039 0.000 1.124 89 N HN 0.086 nan 8.380 nan 0.000 0.557 90 V N 0.611 120.550 119.914 0.042 0.000 2.581 90 V HA 0.514 4.636 4.120 0.003 0.000 0.303 90 V C 0.101 176.218 176.094 0.037 0.000 1.041 90 V CA -0.805 61.522 62.300 0.045 0.000 0.907 90 V CB 1.520 33.361 31.823 0.029 0.000 0.994 90 V HN 0.077 nan 8.190 nan 0.000 0.442 91 K N 3.197 123.628 120.400 0.051 0.000 2.298 91 K HA 0.196 4.518 4.320 0.003 0.000 0.280 91 K C 1.347 177.970 176.600 0.039 0.000 1.032 91 K CA 0.650 56.967 56.287 0.049 0.000 0.958 91 K CB 1.490 34.029 32.500 0.065 0.000 0.978 91 K HN 0.857 nan 8.250 nan 0.000 0.472 92 S N 3.435 119.153 115.700 0.030 0.000 2.380 92 S HA -0.232 4.239 4.470 0.003 0.000 0.229 92 S C 1.661 176.282 174.600 0.036 0.000 1.043 92 S CA 2.056 60.269 58.200 0.022 0.000 1.038 92 S CB -0.037 63.178 63.200 0.025 0.000 0.872 92 S HN 0.685 nan 8.310 nan 0.000 0.456 93 R N -0.007 120.529 120.500 0.060 0.000 2.241 93 R HA 0.043 4.385 4.340 0.003 0.000 0.224 93 R C 1.170 177.540 176.300 0.118 0.000 1.101 93 R CA 0.979 57.132 56.100 0.088 0.000 0.995 93 R CB -0.320 30.039 30.300 0.099 0.000 0.870 93 R HN 0.239 nan 8.270 nan 0.000 0.463 94 R N 1.072 121.638 120.500 0.110 0.000 2.586 94 R HA 0.348 4.690 4.340 0.003 0.000 0.306 94 R C -0.358 175.871 176.300 -0.118 0.000 1.079 94 R CA -0.009 56.194 56.100 0.171 0.000 1.083 94 R CB 0.242 30.695 30.300 0.254 0.000 1.306 94 R HN 0.263 nan 8.270 nan 0.000 0.567 95 I N 0.372 120.865 120.570 -0.128 0.000 2.465 95 I HA 0.260 4.432 4.170 0.003 0.000 0.291 95 I C -1.077 174.986 176.117 -0.090 0.000 1.014 95 I CA -1.253 59.907 61.300 -0.233 0.000 1.093 95 I CB 1.893 39.806 38.000 -0.145 0.000 1.267 95 I HN -0.084 nan 8.210 nan 0.000 0.431 96 Y N 6.746 126.882 120.300 -0.273 0.000 2.361 96 Y HA 0.651 5.203 4.550 0.004 0.000 0.337 96 Y C -1.274 174.558 175.900 -0.112 0.000 0.965 96 Y CA -1.052 56.987 58.100 -0.102 0.000 1.091 96 Y CB 1.570 40.027 38.460 -0.005 0.000 1.182 96 Y HN 0.223 nan 8.280 nan 0.000 0.450 97 V N 6.570 126.051 119.914 -0.722 0.000 2.384 97 V HA 0.394 4.516 4.120 0.003 0.000 0.287 97 V C -0.462 175.060 176.094 -0.953 0.000 1.020 97 V CA -0.866 60.986 62.300 -0.747 0.000 0.850 97 V CB 1.429 32.980 31.823 -0.452 0.000 0.987 97 V HN 0.791 nan 8.190 nan 0.000 0.436 98 E N 3.635 123.297 120.200 -0.895 0.000 2.212 98 E HA 0.599 4.951 4.350 0.003 0.000 0.268 98 E C -1.746 174.517 176.600 -0.562 0.000 0.902 98 E CA -0.620 55.457 56.400 -0.538 0.000 0.779 98 E CB 1.625 31.204 29.700 -0.201 0.000 1.172 98 E HN 0.480 nan 8.360 nan 0.000 0.409 99 F N 1.673 121.551 119.950 -0.120 0.000 2.450 99 F HA 0.750 5.278 4.527 0.002 0.000 0.332 99 F C 1.005 176.788 175.800 -0.027 0.000 1.093 99 F CA -0.046 57.908 58.000 -0.076 0.000 1.003 99 F CB 1.717 40.681 39.000 -0.060 0.000 1.151 99 F HN 0.623 nan 8.300 nan 0.000 0.474 100 R N 0.733 121.318 120.500 0.142 0.000 2.781 100 R HA 0.808 5.150 4.340 0.003 0.000 0.268 100 R C -2.003 174.343 176.300 0.076 0.000 1.047 100 R CA -0.744 55.412 56.100 0.094 0.000 0.925 100 R CB 0.850 31.185 30.300 0.058 0.000 1.246 100 R HN 0.708 nan 8.270 nan 0.000 0.456 101 D N 0.000 120.431 120.400 0.052 0.000 6.856 101 D HA 0.000 4.642 4.640 0.003 0.000 0.175 101 D CA 0.000 54.020 54.000 0.034 0.000 0.868 101 D CB 0.000 40.818 40.800 0.030 0.000 0.688 101 D HN 0.000 nan 8.370 nan 0.000 0.683