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 1bt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSQMEHAMET MMFTFHKFAG DKGYLTKEDL RVLMEKEFPG FLENQKDPLA DATA SEQUENCE VDKIMKDLDQ CRDGKVGFQS FFSLIAGLTI ACNDYFVVHM K 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 0.000 177.278 177.300 -0.037 0.000 1.155 1 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 1 P CB 0.000 31.515 31.700 -0.308 0.000 0.726 2 S N -0.774 114.901 115.700 -0.041 0.000 2.603 2 S HA 0.168 4.638 4.470 -0.000 0.000 0.268 2 S C 1.107 175.762 174.600 0.091 0.000 1.317 2 S CA -0.272 57.946 58.200 0.030 0.000 1.012 2 S CB 1.068 64.275 63.200 0.011 0.000 0.926 2 S HN 0.482 nan 8.310 nan 0.000 0.539 3 Q N -0.110 119.767 119.800 0.129 0.000 2.118 3 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 3 Q C 1.962 178.026 176.000 0.105 0.000 0.998 3 Q CA 1.988 57.870 55.803 0.132 0.000 0.872 3 Q CB -0.287 28.494 28.738 0.071 0.000 0.925 3 Q HN 0.682 nan 8.270 nan 0.000 0.414 4 M N 0.069 119.705 119.600 0.061 0.000 2.067 4 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 4 M C 1.846 178.168 176.300 0.037 0.000 1.069 4 M CA 1.678 57.005 55.300 0.046 0.000 1.117 4 M CB -0.876 31.741 32.600 0.029 0.000 1.334 4 M HN 0.190 nan 8.290 nan 0.000 0.407 5 E N -1.072 119.126 120.200 -0.004 0.000 2.118 5 E HA -0.218 4.131 4.350 -0.000 0.000 0.195 5 E C 2.044 178.609 176.600 -0.059 0.000 0.992 5 E CA 0.969 57.333 56.400 -0.061 0.000 0.804 5 E CB -0.101 29.520 29.700 -0.131 0.000 0.741 5 E HN 0.492 nan 8.360 nan 0.000 0.458 6 H N -0.458 118.607 119.070 -0.008 0.000 2.389 6 H HA -0.009 4.546 4.556 -0.000 0.000 0.299 6 H C 2.061 177.390 175.328 0.001 0.000 1.081 6 H CA 1.371 57.414 56.048 -0.009 0.000 1.345 6 H CB -0.127 29.637 29.762 0.004 0.000 1.393 6 H HN 0.213 nan 8.280 nan 0.000 0.520 7 A N 0.922 123.828 122.820 0.142 0.000 1.902 7 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 7 A C 2.598 180.249 177.584 0.111 0.000 1.181 7 A CA 1.529 53.630 52.037 0.107 0.000 0.623 7 A CB -0.575 18.475 19.000 0.084 0.000 0.818 7 A HN 0.290 nan 8.150 nan 0.000 0.443 8 M N -1.159 118.496 119.600 0.091 0.000 2.229 8 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 8 M C 2.120 178.451 176.300 0.051 0.000 1.063 8 M CA 1.821 57.188 55.300 0.111 0.000 1.114 8 M CB -0.356 32.281 32.600 0.061 0.000 1.387 8 M HN 0.626 nan 8.290 nan 0.000 0.420 9 E N 0.324 120.483 120.200 -0.069 0.000 2.046 9 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 9 E C 2.006 178.482 176.600 -0.206 0.000 0.982 9 E CA 1.838 58.052 56.400 -0.309 0.000 0.800 9 E CB 0.028 29.528 29.700 -0.333 0.000 0.756 9 E HN 0.423 nan 8.360 nan 0.000 0.449 10 T N -0.388 114.171 114.554 0.007 0.000 2.759 10 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 10 T C 1.870 176.700 174.700 0.217 0.000 1.042 10 T CA 1.860 64.032 62.100 0.120 0.000 1.140 10 T CB -0.205 68.740 68.868 0.128 0.000 0.864 10 T HN 0.159 nan 8.240 nan 0.000 0.455 11 M N 0.144 119.902 119.600 0.263 0.000 2.123 11 M HA 0.089 4.568 4.480 -0.000 0.000 0.263 11 M C 2.624 179.277 176.300 0.589 0.000 1.069 11 M CA 2.076 57.642 55.300 0.443 0.000 1.133 11 M CB -0.462 32.424 32.600 0.476 0.000 1.356 11 M HN 0.436 nan 8.290 nan 0.000 0.415 12 M N 0.162 120.055 119.600 0.489 0.000 2.117 12 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 12 M C 1.586 178.228 176.300 0.569 0.000 1.065 12 M CA 1.868 57.457 55.300 0.481 0.000 1.114 12 M CB -0.200 32.489 32.600 0.149 0.000 1.361 12 M HN 0.047 nan 8.290 nan 0.000 0.408 13 F N 1.154 121.279 119.950 0.292 0.000 2.234 13 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 13 F C 2.544 178.462 175.800 0.197 0.000 1.087 13 F CA 1.437 59.574 58.000 0.229 0.000 1.340 13 F CB -1.783 37.297 39.000 0.133 0.000 1.031 13 F HN 0.237 nan 8.300 nan 0.000 0.500 14 T N 0.603 115.395 114.554 0.395 0.000 2.720 14 T HA -0.261 4.088 4.350 -0.000 0.000 0.268 14 T C 1.848 176.688 174.700 0.233 0.000 1.037 14 T CA 1.481 63.772 62.100 0.319 0.000 1.144 14 T CB -0.770 68.322 68.868 0.374 0.000 0.864 14 T HN 0.209 nan 8.240 nan 0.000 0.444 15 F N 1.711 121.650 119.950 -0.018 0.000 2.069 15 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 15 F C 2.534 178.201 175.800 -0.221 0.000 1.113 15 F CA 1.598 59.378 58.000 -0.366 0.000 1.214 15 F CB -0.379 38.423 39.000 -0.331 0.000 0.978 15 F HN 0.256 nan 8.300 nan 0.000 0.474 16 H N 0.301 119.428 119.070 0.096 0.000 2.389 16 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 16 H C 2.251 177.480 175.328 -0.164 0.000 1.081 16 H CA 1.705 57.742 56.048 -0.018 0.000 1.345 16 H CB -0.452 29.368 29.762 0.097 0.000 1.393 16 H HN 0.365 nan 8.280 nan 0.000 0.520 17 K N 0.369 120.719 120.400 -0.084 0.000 2.148 17 K HA -0.106 4.213 4.320 -0.000 0.000 0.204 17 K C 1.331 177.670 176.600 -0.435 0.000 1.050 17 K CA 1.220 57.330 56.287 -0.294 0.000 0.942 17 K CB -0.051 32.213 32.500 -0.394 0.000 0.724 17 K HN 0.057 nan 8.250 nan 0.000 0.446 18 F N -0.020 119.791 119.950 -0.232 0.000 2.656 18 F HA 0.289 4.816 4.527 -0.000 0.000 0.291 18 F C 2.137 177.754 175.800 -0.305 0.000 1.122 18 F CA 0.368 58.233 58.000 -0.225 0.000 1.427 18 F CB 0.211 39.097 39.000 -0.190 0.000 1.125 18 F HN 0.073 nan 8.300 nan 0.000 0.583 19 A N 0.264 122.884 122.820 -0.334 0.000 2.123 19 A HA 0.421 4.741 4.320 -0.000 0.000 0.214 19 A C 1.802 179.224 177.584 -0.271 0.000 1.152 19 A CA 0.853 52.640 52.037 -0.416 0.000 0.728 19 A CB -1.182 17.318 19.000 -0.832 0.000 0.814 19 A HN 0.445 nan 8.150 nan 0.000 0.464 20 G N -0.098 108.588 108.800 -0.190 0.000 2.633 20 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 20 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 20 G C 0.335 175.178 174.900 -0.095 0.000 1.310 20 G CA 0.233 45.253 45.100 -0.134 0.000 0.914 20 G HN 0.298 nan 8.290 nan 0.000 0.569 21 D N 0.740 121.088 120.400 -0.086 0.000 2.144 21 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 21 D C 2.393 178.654 176.300 -0.066 0.000 0.984 21 D CA 1.667 55.633 54.000 -0.057 0.000 0.834 21 D CB -0.149 40.620 40.800 -0.051 0.000 0.955 21 D HN 0.736 nan 8.370 nan 0.000 0.465 22 K N 0.488 120.797 120.400 -0.152 0.000 2.228 22 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 22 K C 1.642 178.134 176.600 -0.181 0.000 1.045 22 K CA 1.241 57.384 56.287 -0.240 0.000 0.931 22 K CB -0.400 31.774 32.500 -0.544 0.000 0.727 22 K HN 0.163 nan 8.250 nan 0.000 0.458 23 G N 0.926 109.667 108.800 -0.099 0.000 2.159 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 23 G C -0.113 174.961 174.900 0.290 0.000 0.977 23 G CA 0.710 45.900 45.100 0.149 0.000 0.652 23 G HN 0.568 nan 8.290 nan 0.000 0.531 24 Y N -1.899 118.477 120.300 0.126 0.000 2.615 24 Y HA 0.800 5.350 4.550 -0.000 0.000 0.341 24 Y C -0.396 175.507 175.900 0.006 0.000 1.089 24 Y CA -2.455 55.759 58.100 0.190 0.000 1.049 24 Y CB 0.778 39.348 38.460 0.184 0.000 1.296 24 Y HN 0.146 nan 8.280 nan 0.000 0.470 25 L N 2.134 123.536 121.223 0.298 0.000 2.344 25 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 25 L C 0.442 177.491 176.870 0.298 0.000 1.035 25 L CA -0.751 54.175 54.840 0.144 0.000 0.807 25 L CB 1.913 44.003 42.059 0.052 0.000 1.237 25 L HN 0.957 nan 8.230 nan 0.000 0.442 26 T N -3.405 111.265 114.554 0.193 0.000 2.919 26 T HA 0.337 4.687 4.350 -0.000 0.000 0.282 26 T C 0.833 175.597 174.700 0.107 0.000 1.020 26 T CA -0.848 61.358 62.100 0.176 0.000 0.994 26 T CB 1.521 70.482 68.868 0.154 0.000 1.180 26 T HN 0.426 nan 8.240 nan 0.000 0.566 27 K N 0.670 121.120 120.400 0.084 0.000 2.063 27 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 27 K C 2.274 178.902 176.600 0.046 0.000 1.048 27 K CA 1.847 58.170 56.287 0.060 0.000 0.928 27 K CB -0.283 32.246 32.500 0.048 0.000 0.713 27 K HN 0.818 nan 8.250 nan 0.000 0.442 28 E N 0.667 120.894 120.200 0.045 0.000 2.072 28 E HA -0.195 4.154 4.350 -0.000 0.000 0.191 28 E C 1.365 177.980 176.600 0.024 0.000 0.985 28 E CA 1.142 57.562 56.400 0.033 0.000 0.801 28 E CB -0.483 29.238 29.700 0.034 0.000 0.750 28 E HN 0.256 nan 8.360 nan 0.000 0.452 29 D N 1.130 121.549 120.400 0.031 0.000 2.178 29 D HA -0.104 4.535 4.640 -0.000 0.000 0.201 29 D C 2.128 178.407 176.300 -0.037 0.000 0.980 29 D CA 0.587 54.597 54.000 0.017 0.000 0.842 29 D CB -0.275 40.533 40.800 0.014 0.000 0.948 29 D HN 0.142 nan 8.370 nan 0.000 0.472 30 L N 1.106 122.331 121.223 0.003 0.000 2.046 30 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 30 L C 2.286 179.148 176.870 -0.014 0.000 1.077 30 L CA 1.588 56.436 54.840 0.014 0.000 0.747 30 L CB -0.344 41.757 42.059 0.069 0.000 0.896 30 L HN -0.145 nan 8.230 nan 0.000 0.432 31 R N -0.906 119.591 120.500 -0.004 0.000 2.075 31 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 31 R C 1.910 178.184 176.300 -0.044 0.000 1.126 31 R CA 1.862 57.960 56.100 -0.003 0.000 0.963 31 R CB -0.265 30.041 30.300 0.010 0.000 0.858 31 R HN 0.378 nan 8.270 nan 0.000 0.435 32 V N 1.684 121.555 119.914 -0.073 0.000 2.358 32 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 32 V C 2.382 178.282 176.094 -0.324 0.000 1.047 32 V CA 1.250 63.492 62.300 -0.097 0.000 1.035 32 V CB -0.811 31.017 31.823 0.008 0.000 0.658 32 V HN 0.341 nan 8.190 nan 0.000 0.452 33 L N 0.184 121.048 121.223 -0.597 0.000 2.042 33 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 33 L C 2.230 178.888 176.870 -0.353 0.000 1.076 33 L CA 2.081 56.342 54.840 -0.965 0.000 0.749 33 L CB -0.866 40.720 42.059 -0.788 0.000 0.893 33 L HN 0.239 nan 8.230 nan 0.000 0.432 34 M N -1.032 118.519 119.600 -0.082 0.000 2.200 34 M HA -0.165 4.315 4.480 -0.000 0.000 0.265 34 M C 2.153 178.495 176.300 0.069 0.000 1.066 34 M CA 1.487 56.866 55.300 0.132 0.000 1.127 34 M CB -0.427 32.296 32.600 0.204 0.000 1.379 34 M HN 0.325 nan 8.290 nan 0.000 0.420 35 E N 0.625 120.824 120.200 -0.002 0.000 2.051 35 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 35 E C 2.092 178.690 176.600 -0.002 0.000 0.991 35 E CA 1.221 57.629 56.400 0.014 0.000 0.799 35 E CB 0.251 29.954 29.700 0.005 0.000 0.748 35 E HN 0.219 nan 8.360 nan 0.000 0.449 36 K N 0.433 120.806 120.400 -0.045 0.000 2.116 36 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 36 K C 0.380 176.930 176.600 -0.082 0.000 1.052 36 K CA 0.665 56.944 56.287 -0.013 0.000 0.952 36 K CB 0.116 32.672 32.500 0.093 0.000 0.729 36 K HN 0.097 nan 8.250 nan 0.000 0.446 37 E N 0.571 120.636 120.200 -0.224 0.000 2.231 37 E HA 0.147 4.497 4.350 -0.000 0.000 0.277 37 E C -0.195 176.070 176.600 -0.558 0.000 0.999 37 E CA -0.666 55.423 56.400 -0.519 0.000 0.827 37 E CB 0.606 29.833 29.700 -0.789 0.000 1.101 37 E HN 0.085 nan 8.360 nan 0.000 0.393 38 F N -0.095 119.858 119.950 0.006 0.000 3.071 38 F HA -0.159 4.368 4.527 -0.000 0.000 0.295 38 F C -1.528 174.318 175.800 0.076 0.000 0.919 38 F CA 0.228 58.243 58.000 0.025 0.000 1.050 38 F CB -1.907 37.088 39.000 -0.008 0.000 1.040 38 F HN 0.442 nan 8.300 nan 0.000 0.692 39 P HA 0.079 nan 4.420 nan 0.000 0.241 39 P C 1.534 178.905 177.300 0.118 0.000 1.191 39 P CA 1.575 64.744 63.100 0.115 0.000 0.771 39 P CB 0.204 31.938 31.700 0.056 0.000 0.929 40 G N -1.396 107.492 108.800 0.148 0.000 2.939 40 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.210 40 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.210 40 G C 0.958 175.946 174.900 0.147 0.000 1.160 40 G CA -0.137 45.030 45.100 0.113 0.000 0.770 40 G HN 0.164 nan 8.290 nan 0.000 0.543 41 F N 0.638 120.609 119.950 0.035 0.000 2.148 41 F HA 0.268 4.795 4.527 -0.000 0.000 0.285 41 F C 2.176 177.970 175.800 -0.010 0.000 1.092 41 F CA 0.278 58.276 58.000 -0.002 0.000 1.218 41 F CB -0.321 38.669 39.000 -0.017 0.000 1.059 41 F HN -0.001 nan 8.300 nan 0.000 0.490 42 L N 1.309 122.506 121.223 -0.044 0.000 1.933 42 L HA -0.257 4.082 4.340 -0.000 0.000 0.220 42 L C 2.358 179.122 176.870 -0.178 0.000 1.078 42 L CA 2.230 56.964 54.840 -0.178 0.000 0.773 42 L CB -1.390 40.675 42.059 0.010 0.000 0.890 42 L HN 0.183 nan 8.230 nan 0.000 0.434 43 E N -0.459 119.696 120.200 -0.075 0.000 2.208 43 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 43 E C 1.789 178.339 176.600 -0.084 0.000 1.014 43 E CA 1.898 58.262 56.400 -0.060 0.000 0.819 43 E CB -0.503 29.184 29.700 -0.021 0.000 0.735 43 E HN 0.573 nan 8.360 nan 0.000 0.469 44 N N -0.106 118.530 118.700 -0.108 0.000 2.467 44 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 44 N C 0.031 175.445 175.510 -0.161 0.000 1.106 44 N CA 0.167 53.152 53.050 -0.109 0.000 0.892 44 N CB 0.297 38.739 38.487 -0.075 0.000 0.969 44 N HN 0.068 nan 8.380 nan 0.000 0.454 45 Q N 0.398 120.053 119.800 -0.241 0.000 2.354 45 Q HA 0.119 4.459 4.340 -0.000 0.000 0.244 45 Q C 0.331 176.245 176.000 -0.143 0.000 0.969 45 Q CA 0.434 56.091 55.803 -0.244 0.000 0.885 45 Q CB 1.164 29.705 28.738 -0.328 0.000 1.241 45 Q HN 0.071 nan 8.270 nan 0.000 0.461 46 K N 0.312 120.650 120.400 -0.104 0.000 2.367 46 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 46 K C -0.176 176.386 176.600 -0.063 0.000 1.027 46 K CA -0.008 56.235 56.287 -0.072 0.000 1.075 46 K CB 0.478 32.945 32.500 -0.054 0.000 0.845 46 K HN 0.395 nan 8.250 nan 0.000 0.529 47 D N 1.770 122.126 120.400 -0.073 0.000 2.346 47 D HA 0.005 4.644 4.640 -0.000 0.000 0.260 47 D C -1.570 174.697 176.300 -0.055 0.000 1.252 47 D CA -1.909 52.056 54.000 -0.060 0.000 0.895 47 D CB 1.166 41.926 40.800 -0.067 0.000 1.097 47 D HN 0.016 nan 8.370 nan 0.000 0.489 48 P HA -0.013 nan 4.420 nan 0.000 0.242 48 P C 1.046 178.333 177.300 -0.023 0.000 1.197 48 P CA 0.386 63.469 63.100 -0.029 0.000 0.765 48 P CB 0.351 32.038 31.700 -0.021 0.000 0.936 49 L N -1.582 119.627 121.223 -0.024 0.000 2.616 49 L HA 0.253 4.593 4.340 -0.000 0.000 0.229 49 L C 2.498 179.357 176.870 -0.019 0.000 1.110 49 L CA 0.257 55.087 54.840 -0.017 0.000 0.884 49 L CB -0.715 41.335 42.059 -0.014 0.000 1.115 49 L HN -0.145 nan 8.230 nan 0.000 0.481 50 A N 0.956 123.756 122.820 -0.033 0.000 1.896 50 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 50 A C 2.329 179.908 177.584 -0.009 0.000 1.206 50 A CA 2.548 54.561 52.037 -0.039 0.000 0.647 50 A CB -0.971 17.979 19.000 -0.083 0.000 0.828 50 A HN 0.166 nan 8.150 nan 0.000 0.455 51 V N 0.369 120.283 119.914 0.000 0.000 2.252 51 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 51 V C 2.156 178.261 176.094 0.019 0.000 1.056 51 V CA 2.706 65.018 62.300 0.020 0.000 1.022 51 V CB -1.193 30.643 31.823 0.022 0.000 0.641 51 V HN 0.666 nan 8.190 nan 0.000 0.445 52 D N -0.333 120.074 120.400 0.012 0.000 2.149 52 D HA -0.169 4.470 4.640 -0.000 0.000 0.198 52 D C 2.224 178.531 176.300 0.012 0.000 0.990 52 D CA 1.175 55.183 54.000 0.013 0.000 0.839 52 D CB -0.149 40.655 40.800 0.007 0.000 0.948 52 D HN 0.475 nan 8.370 nan 0.000 0.460 53 K N 0.094 120.498 120.400 0.006 0.000 2.155 53 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 53 K C 2.109 178.716 176.600 0.011 0.000 1.052 53 K CA 0.578 56.868 56.287 0.005 0.000 0.948 53 K CB 0.021 32.520 32.500 -0.002 0.000 0.728 53 K HN 0.241 nan 8.250 nan 0.000 0.448 54 I N 1.319 121.899 120.570 0.017 0.000 2.163 54 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 54 I C 2.650 178.782 176.117 0.026 0.000 1.081 54 I CA 1.004 62.318 61.300 0.023 0.000 1.353 54 I CB -0.214 37.807 38.000 0.035 0.000 1.054 54 I HN 0.043 nan 8.210 nan 0.000 0.407 55 M N 0.660 120.280 119.600 0.033 0.000 2.143 55 M HA -0.274 4.206 4.480 -0.000 0.000 0.258 55 M C 2.117 178.435 176.300 0.030 0.000 1.071 55 M CA 1.835 57.158 55.300 0.039 0.000 1.088 55 M CB -0.415 32.208 32.600 0.039 0.000 1.360 55 M HN -0.035 nan 8.290 nan 0.000 0.404 56 K N 0.094 120.506 120.400 0.021 0.000 2.057 56 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 56 K C 1.416 178.024 176.600 0.013 0.000 1.050 56 K CA 1.803 58.099 56.287 0.015 0.000 0.935 56 K CB -0.512 31.994 32.500 0.011 0.000 0.715 56 K HN 0.497 nan 8.250 nan 0.000 0.439 57 D N 0.616 121.023 120.400 0.011 0.000 2.224 57 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 57 D C 1.948 178.254 176.300 0.011 0.000 0.965 57 D CA 0.611 54.616 54.000 0.007 0.000 0.852 57 D CB 0.148 40.948 40.800 0.001 0.000 0.947 57 D HN 0.227 nan 8.370 nan 0.000 0.494 58 L N 0.402 121.637 121.223 0.019 0.000 2.313 58 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 58 L C 0.980 177.871 176.870 0.035 0.000 1.119 58 L CA 0.477 55.336 54.840 0.030 0.000 0.809 58 L CB 0.071 42.159 42.059 0.048 0.000 0.933 58 L HN -0.217 nan 8.230 nan 0.000 0.449 59 D N -0.053 120.364 120.400 0.029 0.000 2.639 59 D HA 0.066 4.706 4.640 -0.000 0.000 0.233 59 D C 1.136 177.444 176.300 0.014 0.000 1.161 59 D CA 0.016 54.030 54.000 0.023 0.000 1.003 59 D CB 0.979 41.791 40.800 0.020 0.000 1.034 59 D HN 0.058 nan 8.370 nan 0.000 0.514 60 Q N 0.201 120.010 119.800 0.015 0.000 2.014 60 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 60 Q C 1.676 177.680 176.000 0.006 0.000 0.993 60 Q CA 1.790 57.599 55.803 0.010 0.000 0.850 60 Q CB -0.051 28.694 28.738 0.012 0.000 0.916 60 Q HN 0.494 nan 8.270 nan 0.000 0.417 61 C N 0.460 119.763 119.300 0.004 0.000 2.546 61 C HA 0.184 4.644 4.460 -0.000 0.000 0.275 61 C C 0.112 175.099 174.990 -0.004 0.000 1.393 61 C CA -0.363 58.654 59.018 -0.001 0.000 1.703 61 C CB -1.218 26.519 27.740 -0.005 0.000 1.710 61 C HN 0.444 nan 8.230 nan 0.000 0.581 62 R N 1.175 121.674 120.500 -0.001 0.000 3.502 62 R HA -0.210 4.130 4.340 -0.000 0.000 0.266 62 R C 0.080 176.374 176.300 -0.010 0.000 1.077 62 R CA 1.364 57.463 56.100 -0.002 0.000 0.718 62 R CB -1.869 28.430 30.300 -0.000 0.000 1.120 62 R HN 0.827 nan 8.270 nan 0.000 0.457 63 D N -1.526 118.861 120.400 -0.022 0.000 2.395 63 D HA 0.194 4.834 4.640 -0.000 0.000 0.213 63 D C 1.133 177.401 176.300 -0.052 0.000 1.110 63 D CA 0.450 54.425 54.000 -0.041 0.000 0.835 63 D CB 0.327 41.093 40.800 -0.057 0.000 0.965 63 D HN 0.338 nan 8.370 nan 0.000 0.505 64 G N 0.563 109.347 108.800 -0.026 0.000 2.153 64 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 64 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 64 G C -0.199 174.690 174.900 -0.019 0.000 0.994 64 G CA 0.417 45.512 45.100 -0.009 0.000 0.698 64 G HN 0.559 nan 8.290 nan 0.000 0.521 65 K N -0.646 119.715 120.400 -0.065 0.000 2.427 65 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 65 K C -0.766 175.864 176.600 0.050 0.000 0.931 65 K CA -1.090 55.146 56.287 -0.085 0.000 0.793 65 K CB 3.293 35.463 32.500 -0.551 0.000 1.211 65 K HN 0.041 nan 8.250 nan 0.000 0.426 66 V N 2.666 122.694 119.914 0.189 0.000 2.311 66 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 66 V C 0.572 176.902 176.094 0.394 0.000 1.022 66 V CA -0.498 61.950 62.300 0.246 0.000 0.830 66 V CB 1.077 33.055 31.823 0.257 0.000 1.012 66 V HN 0.963 nan 8.190 nan 0.000 0.452 67 G N 2.085 111.065 108.800 0.299 0.000 2.553 67 G HA2 0.227 4.187 3.960 -0.000 0.000 0.278 67 G HA3 0.227 4.187 3.960 -0.000 0.000 0.278 67 G C 0.437 175.401 174.900 0.107 0.000 1.349 67 G CA -0.170 45.115 45.100 0.309 0.000 1.037 67 G HN 0.545 nan 8.290 nan 0.000 0.508 68 F N -0.580 119.154 119.950 -0.359 0.000 2.146 68 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 68 F C 2.880 178.626 175.800 -0.091 0.000 1.096 68 F CA 2.135 59.726 58.000 -0.682 0.000 1.275 68 F CB -0.101 38.485 39.000 -0.690 0.000 1.008 68 F HN 0.531 nan 8.300 nan 0.000 0.480 69 Q N -0.310 119.448 119.800 -0.070 0.000 2.046 69 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 69 Q C 2.255 178.253 176.000 -0.004 0.000 0.975 69 Q CA 2.081 57.866 55.803 -0.030 0.000 0.836 69 Q CB -0.133 28.623 28.738 0.031 0.000 0.896 69 Q HN 0.399 nan 8.270 nan 0.000 0.428 70 S N 0.595 116.315 115.700 0.033 0.000 2.356 70 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 70 S C 1.473 176.105 174.600 0.053 0.000 1.032 70 S CA 1.203 59.431 58.200 0.047 0.000 1.005 70 S CB -0.570 62.681 63.200 0.085 0.000 0.867 70 S HN 0.523 nan 8.310 nan 0.000 0.449 71 F N 1.624 121.537 119.950 -0.062 0.000 2.154 71 F HA -0.154 4.373 4.527 -0.000 0.000 0.301 71 F C 1.807 177.499 175.800 -0.181 0.000 1.087 71 F CA 1.148 59.113 58.000 -0.058 0.000 1.274 71 F CB -0.486 38.533 39.000 0.032 0.000 1.009 71 F HN 0.166 nan 8.300 nan 0.000 0.485 72 F N 0.628 120.304 119.950 -0.457 0.000 2.234 72 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 72 F C 2.872 178.472 175.800 -0.334 0.000 1.087 72 F CA 1.475 59.174 58.000 -0.501 0.000 1.340 72 F CB -0.542 38.182 39.000 -0.460 0.000 1.031 72 F HN 0.169 nan 8.300 nan 0.000 0.500 73 S N -0.134 115.497 115.700 -0.115 0.000 2.406 73 S HA -0.170 4.299 4.470 -0.000 0.000 0.228 73 S C 2.034 176.511 174.600 -0.206 0.000 1.020 73 S CA 1.100 59.236 58.200 -0.107 0.000 0.965 73 S CB -0.781 62.394 63.200 -0.042 0.000 0.798 73 S HN 0.379 nan 8.310 nan 0.000 0.488 74 L N 1.329 122.395 121.223 -0.262 0.000 2.017 74 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 74 L C 2.104 178.711 176.870 -0.438 0.000 1.073 74 L CA 1.645 56.308 54.840 -0.295 0.000 0.745 74 L CB -0.635 41.290 42.059 -0.223 0.000 0.894 74 L HN 0.258 nan 8.230 nan 0.000 0.432 75 I N 0.245 120.425 120.570 -0.651 0.000 2.315 75 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 75 I C 2.690 178.497 176.117 -0.518 0.000 1.117 75 I CA 1.227 62.125 61.300 -0.670 0.000 1.404 75 I CB -2.168 35.246 38.000 -0.976 0.000 1.071 75 I HN 0.368 nan 8.210 nan 0.000 0.419 76 A N 1.233 123.776 122.820 -0.462 0.000 1.845 76 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 76 A C 2.561 180.022 177.584 -0.205 0.000 1.195 76 A CA 1.966 53.847 52.037 -0.260 0.000 0.616 76 A CB -1.494 17.427 19.000 -0.130 0.000 0.832 76 A HN 0.385 nan 8.150 nan 0.000 0.443 77 G N 0.093 108.775 108.800 -0.196 0.000 2.649 77 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 77 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 77 G C 1.532 176.305 174.900 -0.213 0.000 1.189 77 G CA 1.459 46.458 45.100 -0.169 0.000 0.777 77 G HN 0.470 nan 8.290 nan 0.000 0.602 78 L N 0.138 121.167 121.223 -0.323 0.000 2.156 78 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 78 L C 3.150 179.853 176.870 -0.278 0.000 1.095 78 L CA 1.410 56.021 54.840 -0.382 0.000 0.770 78 L CB -0.709 40.967 42.059 -0.639 0.000 0.914 78 L HN 0.198 nan 8.230 nan 0.000 0.439 79 T N 0.196 114.605 114.554 -0.242 0.000 2.812 79 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 79 T C 1.963 176.601 174.700 -0.102 0.000 1.042 79 T CA 1.107 63.106 62.100 -0.168 0.000 1.140 79 T CB -0.111 68.665 68.868 -0.153 0.000 0.870 79 T HN 0.179 nan 8.240 nan 0.000 0.445 80 I N 1.420 121.935 120.570 -0.091 0.000 2.286 80 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 80 I C 2.888 178.996 176.117 -0.015 0.000 1.115 80 I CA 0.990 62.266 61.300 -0.039 0.000 1.392 80 I CB -0.425 37.551 38.000 -0.041 0.000 1.065 80 I HN 0.199 nan 8.210 nan 0.000 0.418 81 A N -0.233 122.562 122.820 -0.042 0.000 1.930 81 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 81 A C 2.434 180.045 177.584 0.046 0.000 1.175 81 A CA 1.505 53.545 52.037 0.004 0.000 0.627 81 A CB -1.133 17.855 19.000 -0.020 0.000 0.815 81 A HN 0.517 nan 8.150 nan 0.000 0.443 82 C N -0.293 118.998 119.300 -0.016 0.000 2.425 82 C HA -0.100 4.359 4.460 -0.000 0.000 0.277 82 C C 2.698 177.769 174.990 0.135 0.000 1.280 82 C CA 1.217 60.247 59.018 0.020 0.000 1.744 82 C CB -1.487 26.211 27.740 -0.069 0.000 1.989 82 C HN 0.774 nan 8.230 nan 0.000 0.491 83 N N 0.462 119.221 118.700 0.099 0.000 2.216 83 N HA -0.133 4.606 4.740 -0.000 0.000 0.183 83 N C 1.112 176.763 175.510 0.235 0.000 1.017 83 N CA 1.134 54.287 53.050 0.171 0.000 0.861 83 N CB -0.191 38.344 38.487 0.079 0.000 0.986 83 N HN 0.456 nan 8.380 nan 0.000 0.428 84 D N 0.079 120.576 120.400 0.163 0.000 2.097 84 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 84 D C 1.620 178.033 176.300 0.188 0.000 0.989 84 D CA 0.842 54.921 54.000 0.132 0.000 0.827 84 D CB -0.517 40.339 40.800 0.094 0.000 0.966 84 D HN 0.355 nan 8.370 nan 0.000 0.456 85 Y N 0.583 120.967 120.300 0.139 0.000 2.128 85 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 85 Y C 2.205 178.255 175.900 0.250 0.000 1.154 85 Y CA 1.463 59.696 58.100 0.222 0.000 1.149 85 Y CB -0.622 37.950 38.460 0.187 0.000 0.976 85 Y HN -0.036 nan 8.280 nan 0.000 0.505 86 F N -0.389 119.773 119.950 0.352 0.000 2.102 86 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 86 F C 2.077 177.928 175.800 0.085 0.000 1.105 86 F CA 1.877 60.015 58.000 0.230 0.000 1.239 86 F CB -0.897 38.196 39.000 0.155 0.000 0.991 86 F HN -0.119 nan 8.300 nan 0.000 0.474 87 V N 0.058 119.979 119.914 0.012 0.000 2.332 87 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 87 V C 2.400 178.330 176.094 -0.273 0.000 1.055 87 V CA 1.780 63.963 62.300 -0.195 0.000 1.038 87 V CB -0.678 31.140 31.823 -0.007 0.000 0.651 87 V HN 0.347 nan 8.190 nan 0.000 0.450 88 V N -0.443 119.305 119.914 -0.276 0.000 2.307 88 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 88 V C 2.074 177.819 176.094 -0.583 0.000 1.045 88 V CA 2.443 64.474 62.300 -0.449 0.000 1.024 88 V CB -0.675 30.779 31.823 -0.614 0.000 0.651 88 V HN 0.690 nan 8.190 nan 0.000 0.449 89 H N -2.385 116.488 119.070 -0.329 0.000 2.545 89 H HA 0.263 4.818 4.556 -0.000 0.000 0.283 89 H C 2.004 177.218 175.328 -0.190 0.000 0.997 89 H CA 0.588 56.459 56.048 -0.294 0.000 1.269 89 H CB 0.254 29.726 29.762 -0.482 0.000 1.451 89 H HN 0.230 nan 8.280 nan 0.000 0.508 90 M N 0.761 120.309 119.600 -0.088 0.000 2.552 90 M HA 0.072 4.551 4.480 -0.000 0.000 0.264 90 M C 0.602 176.715 176.300 -0.313 0.000 1.159 90 M CA -0.018 55.222 55.300 -0.100 0.000 1.176 90 M CB 0.481 33.167 32.600 0.144 0.000 1.327 90 M HN 0.045 nan 8.290 nan 0.000 0.481 91 K N 0.000 119.995 120.400 -0.675 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 55.998 56.287 -0.482 0.000 0.838 91 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543