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 1a4p_1_B 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 0.000 177.324 177.300 0.040 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 S N -1.191 114.543 115.700 0.057 0.000 2.596 2 S HA 0.391 4.862 4.470 0.000 0.000 0.270 2 S C 0.309 174.951 174.600 0.069 0.000 1.155 2 S CA -0.513 57.716 58.200 0.048 0.000 0.827 2 S CB 1.871 65.095 63.200 0.040 0.000 1.130 2 S HN 0.067 nan 8.310 nan 0.000 0.467 3 Q N -0.083 119.744 119.800 0.045 0.000 2.119 3 Q HA -0.036 4.305 4.340 0.000 0.000 0.201 3 Q C 1.602 177.663 176.000 0.103 0.000 0.972 3 Q CA 1.357 57.194 55.803 0.057 0.000 0.847 3 Q CB -0.225 28.528 28.738 0.025 0.000 0.903 3 Q HN 0.646 nan 8.270 nan 0.000 0.433 4 M N 0.204 119.850 119.600 0.076 0.000 2.175 4 M HA -0.126 4.354 4.480 0.000 0.000 0.264 4 M C 1.673 178.024 176.300 0.085 0.000 1.063 4 M CA 1.524 56.868 55.300 0.074 0.000 1.119 4 M CB -0.572 32.058 32.600 0.050 0.000 1.377 4 M HN 0.203 nan 8.290 nan 0.000 0.415 5 E N -1.214 119.037 120.200 0.085 0.000 2.072 5 E HA -0.233 4.118 4.350 0.000 0.000 0.191 5 E C 1.932 178.589 176.600 0.095 0.000 0.985 5 E CA 1.210 57.653 56.400 0.072 0.000 0.801 5 E CB -0.262 29.475 29.700 0.061 0.000 0.750 5 E HN 0.547 nan 8.360 nan 0.000 0.452 6 H N 0.389 119.487 119.070 0.045 0.000 2.319 6 H HA -0.088 4.468 4.556 0.000 0.000 0.299 6 H C 1.887 177.260 175.328 0.075 0.000 1.092 6 H CA 1.934 58.021 56.048 0.066 0.000 1.302 6 H CB -0.042 29.759 29.762 0.065 0.000 1.373 6 H HN 0.162 nan 8.280 nan 0.000 0.497 7 A N 0.153 123.072 122.820 0.166 0.000 1.969 7 A HA -0.149 4.171 4.320 0.000 0.000 0.218 7 A C 2.438 180.071 177.584 0.081 0.000 1.169 7 A CA 1.634 53.740 52.037 0.116 0.000 0.635 7 A CB -0.612 18.460 19.000 0.119 0.000 0.810 7 A HN 0.524 nan 8.150 nan 0.000 0.445 8 M N -0.840 118.804 119.600 0.073 0.000 2.117 8 M HA -0.164 4.316 4.480 0.000 0.000 0.262 8 M C 2.023 178.334 176.300 0.019 0.000 1.065 8 M CA 1.701 57.053 55.300 0.087 0.000 1.114 8 M CB -0.338 32.294 32.600 0.054 0.000 1.361 8 M HN 0.470 nan 8.290 nan 0.000 0.408 9 E N -0.572 119.572 120.200 -0.094 0.000 2.110 9 E HA -0.194 4.157 4.350 0.000 0.000 0.193 9 E C 2.023 178.472 176.600 -0.252 0.000 0.988 9 E CA 1.774 57.987 56.400 -0.311 0.000 0.804 9 E CB -0.235 29.283 29.700 -0.305 0.000 0.745 9 E HN 0.566 nan 8.360 nan 0.000 0.458 10 T N 0.008 114.535 114.554 -0.046 0.000 2.788 10 T HA -0.182 4.168 4.350 0.000 0.000 0.268 10 T C 1.909 176.718 174.700 0.182 0.000 1.044 10 T CA 1.302 63.463 62.100 0.102 0.000 1.139 10 T CB -0.130 68.792 68.868 0.090 0.000 0.867 10 T HN 0.060 nan 8.240 nan 0.000 0.454 11 M N -0.157 119.566 119.600 0.204 0.000 2.175 11 M HA 0.111 4.591 4.480 0.000 0.000 0.264 11 M C 2.622 179.227 176.300 0.508 0.000 1.063 11 M CA 1.686 57.201 55.300 0.359 0.000 1.119 11 M CB -0.492 32.320 32.600 0.353 0.000 1.377 11 M HN 0.326 nan 8.290 nan 0.000 0.415 12 M N 0.354 120.133 119.600 0.298 0.000 2.067 12 M HA -0.191 4.289 4.480 0.000 0.000 0.260 12 M C 1.855 178.270 176.300 0.192 0.000 1.069 12 M CA 1.974 57.349 55.300 0.124 0.000 1.117 12 M CB -0.102 32.333 32.600 -0.275 0.000 1.334 12 M HN 0.088 nan 8.290 nan 0.000 0.407 13 F N 0.364 120.456 119.950 0.238 0.000 2.161 13 F HA -0.177 4.350 4.527 0.000 0.000 0.300 13 F C 2.551 178.470 175.800 0.199 0.000 1.089 13 F CA 1.645 59.763 58.000 0.197 0.000 1.282 13 F CB -1.666 37.392 39.000 0.097 0.000 1.010 13 F HN 0.199 nan 8.300 nan 0.000 0.485 14 T N 0.238 115.036 114.554 0.406 0.000 2.737 14 T HA -0.215 4.135 4.350 0.000 0.000 0.265 14 T C 1.819 176.705 174.700 0.310 0.000 1.038 14 T CA 1.370 63.688 62.100 0.362 0.000 1.144 14 T CB -0.723 68.358 68.868 0.356 0.000 0.866 14 T HN 0.262 nan 8.240 nan 0.000 0.434 15 F N 1.832 121.825 119.950 0.072 0.000 2.095 15 F HA -0.225 4.302 4.527 0.000 0.000 0.298 15 F C 2.476 178.175 175.800 -0.168 0.000 1.104 15 F CA 1.620 59.458 58.000 -0.271 0.000 1.232 15 F CB -0.340 38.545 39.000 -0.191 0.000 0.987 15 F HN 0.272 nan 8.300 nan 0.000 0.475 16 H N 0.202 119.363 119.070 0.151 0.000 2.457 16 H HA -0.090 4.466 4.556 0.000 0.000 0.294 16 H C 2.295 177.565 175.328 -0.097 0.000 1.064 16 H CA 1.254 57.300 56.048 -0.003 0.000 1.330 16 H CB -0.364 29.487 29.762 0.149 0.000 1.395 16 H HN 0.349 nan 8.280 nan 0.000 0.541 17 K N 0.529 120.949 120.400 0.033 0.000 2.032 17 K HA -0.132 4.188 4.320 0.000 0.000 0.209 17 K C 1.670 178.048 176.600 -0.370 0.000 1.048 17 K CA 1.288 57.468 56.287 -0.178 0.000 0.927 17 K CB -0.064 32.282 32.500 -0.256 0.000 0.712 17 K HN 0.136 nan 8.250 nan 0.000 0.441 18 F N 0.021 119.853 119.950 -0.198 0.000 2.473 18 F HA 0.081 4.608 4.527 0.000 0.000 0.294 18 F C 2.271 177.884 175.800 -0.311 0.000 1.103 18 F CA 0.579 58.440 58.000 -0.231 0.000 1.442 18 F CB -0.148 38.711 39.000 -0.235 0.000 1.097 18 F HN 0.060 nan 8.300 nan 0.000 0.547 19 A N 0.338 122.968 122.820 -0.317 0.000 1.897 19 A HA 0.374 4.694 4.320 0.000 0.000 0.215 19 A C 1.776 179.205 177.584 -0.258 0.000 1.181 19 A CA 1.167 52.952 52.037 -0.420 0.000 0.620 19 A CB -1.230 17.364 19.000 -0.676 0.000 0.821 19 A HN 0.491 nan 8.150 nan 0.000 0.443 20 G N -0.843 107.855 108.800 -0.171 0.000 2.750 20 G HA2 -0.252 3.708 3.960 0.000 0.000 0.228 20 G HA3 -0.252 3.708 3.960 0.000 0.000 0.228 20 G C 0.172 175.010 174.900 -0.104 0.000 1.367 20 G CA 0.130 45.151 45.100 -0.131 0.000 0.871 20 G HN 0.252 nan 8.290 nan 0.000 0.560 21 D N 0.564 120.908 120.400 -0.094 0.000 2.149 21 D HA -0.200 4.441 4.640 0.000 0.000 0.194 21 D C 2.389 178.638 176.300 -0.085 0.000 1.001 21 D CA 2.027 55.983 54.000 -0.072 0.000 0.849 21 D CB -0.150 40.613 40.800 -0.060 0.000 0.939 21 D HN 0.791 nan 8.370 nan 0.000 0.449 22 K N 0.458 120.753 120.400 -0.174 0.000 2.286 22 K HA -0.082 4.238 4.320 0.000 0.000 0.203 22 K C 1.520 177.981 176.600 -0.231 0.000 1.045 22 K CA 1.411 57.529 56.287 -0.282 0.000 0.935 22 K CB -0.468 31.676 32.500 -0.593 0.000 0.737 22 K HN 0.124 nan 8.250 nan 0.000 0.460 23 G N 0.694 109.429 108.800 -0.107 0.000 2.179 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 23 G C -0.257 174.795 174.900 0.254 0.000 1.010 23 G CA 0.902 46.094 45.100 0.152 0.000 0.736 23 G HN 0.681 nan 8.290 nan 0.000 0.513 24 Y N -3.094 117.255 120.300 0.081 0.000 2.638 24 Y HA 0.774 5.325 4.550 0.000 0.000 0.335 24 Y C -0.581 175.291 175.900 -0.048 0.000 1.155 24 Y CA -2.267 55.907 58.100 0.124 0.000 1.046 24 Y CB 1.012 39.562 38.460 0.149 0.000 1.303 24 Y HN 0.094 nan 8.280 nan 0.000 0.460 25 L N 2.730 124.082 121.223 0.215 0.000 2.322 25 L HA 0.684 5.025 4.340 0.000 0.000 0.281 25 L C 0.155 177.153 176.870 0.213 0.000 1.014 25 L CA -0.788 54.096 54.840 0.072 0.000 0.815 25 L CB 2.250 44.313 42.059 0.007 0.000 1.247 25 L HN 0.976 nan 8.230 nan 0.000 0.421 26 T N -1.990 112.657 114.554 0.154 0.000 2.897 26 T HA 0.215 4.566 4.350 0.000 0.000 0.278 26 T C 0.940 175.695 174.700 0.092 0.000 0.981 26 T CA -0.780 61.411 62.100 0.153 0.000 0.973 26 T CB 1.570 70.518 68.868 0.134 0.000 1.092 26 T HN 0.620 nan 8.240 nan 0.000 0.543 27 K N 0.036 120.482 120.400 0.077 0.000 2.113 27 K HA -0.172 4.148 4.320 0.000 0.000 0.208 27 K C 1.957 178.587 176.600 0.049 0.000 1.047 27 K CA 1.502 57.825 56.287 0.060 0.000 0.928 27 K CB -0.048 32.483 32.500 0.051 0.000 0.716 27 K HN 0.573 nan 8.250 nan 0.000 0.446 28 E N 0.613 120.841 120.200 0.047 0.000 2.216 28 E HA -0.124 4.226 4.350 0.000 0.000 0.192 28 E C 1.492 178.114 176.600 0.037 0.000 0.988 28 E CA 0.782 57.206 56.400 0.039 0.000 0.834 28 E CB 0.032 29.755 29.700 0.038 0.000 0.772 28 E HN 0.425 nan 8.360 nan 0.000 0.479 29 D N 0.837 121.258 120.400 0.036 0.000 2.149 29 D HA -0.121 4.519 4.640 0.000 0.000 0.201 29 D C 2.105 178.390 176.300 -0.025 0.000 0.972 29 D CA 0.392 54.411 54.000 0.033 0.000 0.835 29 D CB -0.121 40.683 40.800 0.007 0.000 0.966 29 D HN 0.093 nan 8.370 nan 0.000 0.476 30 L N 1.342 122.557 121.223 -0.013 0.000 1.994 30 L HA -0.125 4.215 4.340 0.000 0.000 0.208 30 L C 2.364 179.224 176.870 -0.017 0.000 1.071 30 L CA 1.665 56.499 54.840 -0.009 0.000 0.745 30 L CB -0.415 41.677 42.059 0.056 0.000 0.892 30 L HN -0.161 nan 8.230 nan 0.000 0.431 31 R N -1.022 119.485 120.500 0.012 0.000 2.083 31 R HA -0.155 4.186 4.340 0.000 0.000 0.237 31 R C 2.091 178.387 176.300 -0.007 0.000 1.137 31 R CA 2.076 58.190 56.100 0.023 0.000 0.951 31 R CB -0.372 29.947 30.300 0.033 0.000 0.851 31 R HN 0.370 nan 8.270 nan 0.000 0.434 32 V N 1.441 121.344 119.914 -0.018 0.000 2.427 32 V HA -0.234 3.886 4.120 0.000 0.000 0.248 32 V C 2.318 178.288 176.094 -0.208 0.000 1.051 32 V CA 1.550 63.842 62.300 -0.013 0.000 1.048 32 V CB -0.450 31.433 31.823 0.101 0.000 0.666 32 V HN 0.378 nan 8.190 nan 0.000 0.456 33 L N -0.499 120.415 121.223 -0.515 0.000 1.989 33 L HA -0.219 4.121 4.340 0.000 0.000 0.211 33 L C 2.551 179.138 176.870 -0.472 0.000 1.071 33 L CA 1.926 56.106 54.840 -1.100 0.000 0.749 33 L CB -0.218 41.342 42.059 -0.830 0.000 0.890 33 L HN 0.229 nan 8.230 nan 0.000 0.431 34 M N -0.802 118.714 119.600 -0.140 0.000 2.086 34 M HA -0.207 4.273 4.480 0.000 0.000 0.261 34 M C 2.073 178.415 176.300 0.070 0.000 1.067 34 M CA 1.726 57.083 55.300 0.094 0.000 1.116 34 M CB -1.278 31.446 32.600 0.206 0.000 1.348 34 M HN 0.336 nan 8.290 nan 0.000 0.407 35 E N 0.529 120.743 120.200 0.024 0.000 2.085 35 E HA -0.205 4.145 4.350 0.000 0.000 0.194 35 E C 2.045 178.651 176.600 0.010 0.000 0.994 35 E CA 1.291 57.715 56.400 0.040 0.000 0.801 35 E CB -0.086 29.636 29.700 0.036 0.000 0.743 35 E HN 0.338 nan 8.360 nan 0.000 0.453 36 K N 0.162 120.539 120.400 -0.039 0.000 2.211 36 K HA -0.003 4.317 4.320 0.000 0.000 0.201 36 K C 1.827 178.357 176.600 -0.118 0.000 1.052 36 K CA 0.664 56.939 56.287 -0.020 0.000 0.973 36 K CB 0.426 32.987 32.500 0.101 0.000 0.766 36 K HN -0.057 nan 8.250 nan 0.000 0.466 37 E N -0.839 119.176 120.200 -0.309 0.000 2.276 37 E HA 0.067 4.417 4.350 0.000 0.000 0.193 37 E C -0.311 175.730 176.600 -0.933 0.000 0.983 37 E CA 0.565 56.585 56.400 -0.634 0.000 0.861 37 E CB 0.400 29.599 29.700 -0.835 0.000 0.817 37 E HN 0.145 nan 8.360 nan 0.000 0.485 38 F N 1.689 121.624 119.950 -0.024 0.000 2.542 38 F HA 0.293 4.821 4.527 0.000 0.000 0.323 38 F C -2.232 173.605 175.800 0.061 0.000 1.411 38 F CA -3.264 54.731 58.000 -0.008 0.000 1.124 38 F CB 0.525 39.473 39.000 -0.087 0.000 1.331 38 F HN -0.245 nan 8.300 nan 0.000 0.560 39 P HA 0.103 nan 4.420 nan 0.000 0.261 39 P C 1.067 178.447 177.300 0.134 0.000 1.183 39 P CA 1.322 64.486 63.100 0.106 0.000 0.761 39 P CB 0.908 32.642 31.700 0.056 0.000 0.785 40 G N 3.096 111.965 108.800 0.116 0.000 2.225 40 G HA2 -0.393 3.567 3.960 0.000 0.000 0.254 40 G HA3 -0.393 3.567 3.960 0.000 0.000 0.254 40 G C 0.640 175.596 174.900 0.094 0.000 0.988 40 G CA 0.257 45.405 45.100 0.081 0.000 0.625 40 G HN 0.482 nan 8.290 nan 0.000 0.527 41 F N 1.168 121.144 119.950 0.043 0.000 2.069 41 F HA 0.088 4.615 4.527 0.000 0.000 0.298 41 F C 2.488 178.290 175.800 0.004 0.000 1.113 41 F CA 2.525 60.535 58.000 0.017 0.000 1.214 41 F CB -0.316 38.707 39.000 0.038 0.000 0.978 41 F HN 0.211 nan 8.300 nan 0.000 0.474 42 L N -0.332 120.878 121.223 -0.022 0.000 2.131 42 L HA -0.118 4.223 4.340 0.000 0.000 0.206 42 L C 2.269 179.064 176.870 -0.124 0.000 1.087 42 L CA 1.160 55.921 54.840 -0.131 0.000 0.767 42 L CB -0.689 41.389 42.059 0.031 0.000 0.917 42 L HN 0.059 nan 8.230 nan 0.000 0.441 43 E N 0.331 120.498 120.200 -0.055 0.000 2.118 43 E HA -0.182 4.168 4.350 0.000 0.000 0.195 43 E C 1.583 178.142 176.600 -0.068 0.000 0.992 43 E CA 1.100 57.475 56.400 -0.042 0.000 0.804 43 E CB -0.152 29.544 29.700 -0.008 0.000 0.741 43 E HN 0.382 nan 8.360 nan 0.000 0.458 44 N N 0.613 119.255 118.700 -0.096 0.000 2.398 44 N HA -0.033 4.708 4.740 0.000 0.000 0.188 44 N C 0.121 175.553 175.510 -0.131 0.000 1.122 44 N CA 0.162 53.155 53.050 -0.096 0.000 0.866 44 N CB 0.237 38.675 38.487 -0.081 0.000 0.970 44 N HN 0.251 nan 8.380 nan 0.000 0.462 45 Q N 0.757 120.449 119.800 -0.180 0.000 2.417 45 Q HA 0.031 4.372 4.340 0.000 0.000 0.241 45 Q C 1.253 177.188 176.000 -0.108 0.000 1.008 45 Q CA 0.008 55.703 55.803 -0.179 0.000 0.901 45 Q CB 1.111 29.706 28.738 -0.239 0.000 1.259 45 Q HN -0.094 nan 8.270 nan 0.000 0.489 46 K N 1.136 121.484 120.400 -0.087 0.000 2.057 46 K HA -0.108 4.212 4.320 0.000 0.000 0.206 46 K C -0.109 176.461 176.600 -0.051 0.000 1.050 46 K CA 1.299 57.551 56.287 -0.058 0.000 0.935 46 K CB 0.163 32.634 32.500 -0.047 0.000 0.715 46 K HN 0.529 nan 8.250 nan 0.000 0.439 47 D N 0.272 120.638 120.400 -0.057 0.000 2.316 47 D HA 0.086 4.726 4.640 0.000 0.000 0.245 47 D C -1.885 174.387 176.300 -0.048 0.000 1.171 47 D CA -2.461 51.512 54.000 -0.045 0.000 0.856 47 D CB 1.527 42.304 40.800 -0.039 0.000 1.090 47 D HN 0.037 nan 8.370 nan 0.000 0.476 48 P HA 0.021 nan 4.420 nan 0.000 0.233 48 P C 0.954 178.243 177.300 -0.019 0.000 1.167 48 P CA 0.443 63.526 63.100 -0.029 0.000 0.770 48 P CB 0.399 32.087 31.700 -0.020 0.000 0.837 49 L N -1.082 120.131 121.223 -0.016 0.000 2.791 49 L HA 0.329 4.669 4.340 0.000 0.000 0.239 49 L C 2.018 178.885 176.870 -0.005 0.000 1.203 49 L CA -0.164 54.672 54.840 -0.006 0.000 1.002 49 L CB -0.394 41.663 42.059 -0.003 0.000 1.295 49 L HN -0.109 nan 8.230 nan 0.000 0.504 50 A N 0.204 123.014 122.820 -0.018 0.000 1.940 50 A HA -0.200 4.120 4.320 0.000 0.000 0.219 50 A C 2.311 179.903 177.584 0.013 0.000 1.176 50 A CA 1.896 53.923 52.037 -0.017 0.000 0.631 50 A CB -0.532 18.435 19.000 -0.056 0.000 0.814 50 A HN 0.244 nan 8.150 nan 0.000 0.446 51 V N 0.601 120.530 119.914 0.025 0.000 2.469 51 V HA -0.266 3.854 4.120 0.000 0.000 0.251 51 V C 1.838 177.956 176.094 0.040 0.000 1.064 51 V CA 2.816 65.146 62.300 0.049 0.000 1.066 51 V CB -0.747 31.108 31.823 0.053 0.000 0.667 51 V HN 0.593 nan 8.190 nan 0.000 0.461 52 D N -0.379 120.037 120.400 0.028 0.000 2.144 52 D HA -0.133 4.507 4.640 0.000 0.000 0.200 52 D C 2.181 178.495 176.300 0.024 0.000 0.978 52 D CA 1.022 55.037 54.000 0.025 0.000 0.833 52 D CB -0.312 40.498 40.800 0.017 0.000 0.961 52 D HN 0.315 nan 8.370 nan 0.000 0.470 53 K N 0.828 121.240 120.400 0.020 0.000 2.103 53 K HA 0.005 4.325 4.320 0.000 0.000 0.204 53 K C 2.170 178.786 176.600 0.026 0.000 1.052 53 K CA 0.332 56.630 56.287 0.018 0.000 0.945 53 K CB -0.325 32.182 32.500 0.011 0.000 0.722 53 K HN 0.216 nan 8.250 nan 0.000 0.443 54 I N 0.533 121.126 120.570 0.038 0.000 2.252 54 I HA -0.286 3.885 4.170 0.000 0.000 0.245 54 I C 2.512 178.656 176.117 0.044 0.000 1.102 54 I CA 0.928 62.256 61.300 0.046 0.000 1.385 54 I CB -0.225 37.817 38.000 0.071 0.000 1.064 54 I HN 0.110 nan 8.210 nan 0.000 0.414 55 M N 1.044 120.672 119.600 0.048 0.000 2.108 55 M HA -0.236 4.244 4.480 0.000 0.000 0.261 55 M C 2.199 178.522 176.300 0.039 0.000 1.066 55 M CA 1.840 57.170 55.300 0.050 0.000 1.107 55 M CB -0.468 32.160 32.600 0.047 0.000 1.356 55 M HN -0.023 nan 8.290 nan 0.000 0.406 56 K N -0.345 120.073 120.400 0.030 0.000 2.063 56 K HA -0.197 4.124 4.320 0.000 0.000 0.208 56 K C 1.274 177.886 176.600 0.020 0.000 1.048 56 K CA 1.907 58.208 56.287 0.023 0.000 0.928 56 K CB -0.285 32.225 32.500 0.018 0.000 0.713 56 K HN 0.394 nan 8.250 nan 0.000 0.442 57 D N 0.521 120.933 120.400 0.020 0.000 2.224 57 D HA -0.080 4.561 4.640 0.000 0.000 0.205 57 D C 1.843 178.154 176.300 0.018 0.000 0.965 57 D CA 0.746 54.755 54.000 0.015 0.000 0.852 57 D CB 0.106 40.912 40.800 0.009 0.000 0.947 57 D HN 0.258 nan 8.370 nan 0.000 0.494 58 L N 0.093 121.333 121.223 0.029 0.000 2.446 58 L HA 0.045 4.385 4.340 0.000 0.000 0.219 58 L C 0.614 177.512 176.870 0.046 0.000 1.116 58 L CA 0.282 55.145 54.840 0.039 0.000 0.844 58 L CB 0.201 42.296 42.059 0.060 0.000 0.970 58 L HN -0.168 nan 8.230 nan 0.000 0.457 59 D N 0.583 121.007 120.400 0.039 0.000 2.505 59 D HA 0.031 4.671 4.640 0.000 0.000 0.242 59 D C 1.464 177.778 176.300 0.022 0.000 1.136 59 D CA -0.303 53.718 54.000 0.035 0.000 0.954 59 D CB 0.703 41.523 40.800 0.034 0.000 1.002 59 D HN 0.147 nan 8.370 nan 0.000 0.512 60 Q N 1.244 121.057 119.800 0.021 0.000 2.061 60 Q HA -0.173 4.168 4.340 0.000 0.000 0.204 60 Q C 1.363 177.369 176.000 0.009 0.000 0.984 60 Q CA 1.279 57.090 55.803 0.014 0.000 0.846 60 Q CB -0.911 27.835 28.738 0.013 0.000 0.902 60 Q HN 0.442 nan 8.270 nan 0.000 0.421 61 C N 0.885 120.189 119.300 0.007 0.000 2.491 61 C HA 0.174 4.634 4.460 0.000 0.000 0.277 61 C C 0.550 175.538 174.990 -0.003 0.000 1.455 61 C CA 0.034 59.052 59.018 0.000 0.000 1.758 61 C CB -1.341 26.396 27.740 -0.005 0.000 1.745 61 C HN 0.612 nan 8.230 nan 0.000 0.558 62 R N 0.972 121.473 120.500 0.001 0.000 3.333 62 R HA -0.179 4.161 4.340 0.000 0.000 0.256 62 R C -0.334 175.961 176.300 -0.007 0.000 1.010 62 R CA 1.023 57.124 56.100 0.001 0.000 0.680 62 R CB -2.252 28.049 30.300 0.003 0.000 1.102 62 R HN 0.760 nan 8.270 nan 0.000 0.440 63 D N -1.247 119.142 120.400 -0.018 0.000 2.469 63 D HA 0.202 4.842 4.640 0.000 0.000 0.215 63 D C 1.145 177.418 176.300 -0.045 0.000 1.154 63 D CA 0.176 54.154 54.000 -0.038 0.000 0.832 63 D CB 0.351 41.115 40.800 -0.060 0.000 1.008 63 D HN 0.397 nan 8.370 nan 0.000 0.506 64 G N 0.702 109.493 108.800 -0.015 0.000 2.198 64 G HA2 -0.311 3.650 3.960 0.000 0.000 0.260 64 G HA3 -0.311 3.650 3.960 0.000 0.000 0.260 64 G C -0.106 174.801 174.900 0.012 0.000 1.025 64 G CA 0.312 45.417 45.100 0.008 0.000 0.769 64 G HN 0.447 nan 8.290 nan 0.000 0.507 65 K N -0.485 119.900 120.400 -0.024 0.000 2.345 65 K HA 0.610 4.930 4.320 0.000 0.000 0.255 65 K C -0.715 175.936 176.600 0.086 0.000 0.934 65 K CA -0.914 55.359 56.287 -0.023 0.000 0.801 65 K CB 3.117 35.401 32.500 -0.361 0.000 1.137 65 K HN 0.002 nan 8.250 nan 0.000 0.424 66 V N 2.359 122.395 119.914 0.204 0.000 2.357 66 V HA 0.341 4.462 4.120 0.000 0.000 0.284 66 V C 0.470 176.785 176.094 0.368 0.000 1.018 66 V CA -0.569 61.872 62.300 0.235 0.000 0.841 66 V CB 1.390 33.347 31.823 0.223 0.000 0.991 66 V HN 0.954 nan 8.190 nan 0.000 0.437 67 G N 1.994 110.968 108.800 0.290 0.000 2.547 67 G HA2 0.348 4.308 3.960 0.000 0.000 0.291 67 G HA3 0.348 4.308 3.960 0.000 0.000 0.291 67 G C 0.382 175.351 174.900 0.115 0.000 1.211 67 G CA -0.323 44.964 45.100 0.311 0.000 0.950 67 G HN 0.555 nan 8.290 nan 0.000 0.504 68 F N -0.137 119.569 119.950 -0.406 0.000 2.065 68 F HA -0.222 4.305 4.527 0.000 0.000 0.298 68 F C 2.940 178.665 175.800 -0.126 0.000 1.112 68 F CA 2.664 60.243 58.000 -0.701 0.000 1.212 68 F CB -0.202 38.369 39.000 -0.716 0.000 0.975 68 F HN 0.603 nan 8.300 nan 0.000 0.476 69 Q N -0.398 119.381 119.800 -0.036 0.000 2.077 69 Q HA -0.221 4.120 4.340 0.000 0.000 0.206 69 Q C 2.314 178.290 176.000 -0.040 0.000 0.989 69 Q CA 2.497 58.277 55.803 -0.038 0.000 0.853 69 Q CB -0.460 28.293 28.738 0.025 0.000 0.907 69 Q HN 0.393 nan 8.270 nan 0.000 0.418 70 S N -0.105 115.598 115.700 0.006 0.000 2.368 70 S HA -0.134 4.336 4.470 0.000 0.000 0.225 70 S C 1.364 175.979 174.600 0.025 0.000 1.030 70 S CA 1.084 59.302 58.200 0.030 0.000 0.999 70 S CB -0.509 62.737 63.200 0.077 0.000 0.844 70 S HN 0.551 nan 8.310 nan 0.000 0.459 71 F N 1.538 121.407 119.950 -0.134 0.000 2.095 71 F HA -0.129 4.398 4.527 0.000 0.000 0.298 71 F C 1.782 177.417 175.800 -0.276 0.000 1.104 71 F CA 1.166 59.074 58.000 -0.153 0.000 1.232 71 F CB -0.785 38.139 39.000 -0.126 0.000 0.987 71 F HN 0.215 nan 8.300 nan 0.000 0.475 72 F N 1.025 120.597 119.950 -0.631 0.000 2.126 72 F HA -0.248 4.280 4.527 0.000 0.000 0.299 72 F C 3.006 178.556 175.800 -0.417 0.000 1.096 72 F CA 2.133 59.748 58.000 -0.641 0.000 1.255 72 F CB -0.787 37.883 39.000 -0.549 0.000 0.997 72 F HN 0.178 nan 8.300 nan 0.000 0.479 73 S N -0.166 115.440 115.700 -0.156 0.000 2.419 73 S HA -0.196 4.275 4.470 0.000 0.000 0.233 73 S C 1.984 176.435 174.600 -0.249 0.000 1.016 73 S CA 1.239 59.354 58.200 -0.142 0.000 0.974 73 S CB -0.797 62.368 63.200 -0.058 0.000 0.786 73 S HN 0.399 nan 8.310 nan 0.000 0.492 74 L N 1.230 122.259 121.223 -0.324 0.000 2.044 74 L HA 0.143 4.483 4.340 0.000 0.000 0.205 74 L C 2.143 178.717 176.870 -0.494 0.000 1.075 74 L CA 1.513 56.153 54.840 -0.334 0.000 0.747 74 L CB -0.636 41.271 42.059 -0.254 0.000 0.903 74 L HN 0.238 nan 8.230 nan 0.000 0.435 75 I N 0.451 120.588 120.570 -0.721 0.000 2.286 75 I HA -0.209 3.961 4.170 0.000 0.000 0.248 75 I C 2.714 178.474 176.117 -0.594 0.000 1.115 75 I CA 1.345 62.188 61.300 -0.762 0.000 1.392 75 I CB -2.107 35.235 38.000 -1.096 0.000 1.065 75 I HN 0.375 nan 8.210 nan 0.000 0.418 76 A N 1.171 123.667 122.820 -0.540 0.000 1.858 76 A HA -0.103 4.217 4.320 0.000 0.000 0.216 76 A C 2.550 179.998 177.584 -0.227 0.000 1.190 76 A CA 1.958 53.816 52.037 -0.299 0.000 0.617 76 A CB -1.410 17.498 19.000 -0.153 0.000 0.827 76 A HN 0.408 nan 8.150 nan 0.000 0.443 77 G N -0.281 108.380 108.800 -0.233 0.000 2.440 77 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 77 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 77 G C 1.572 176.340 174.900 -0.220 0.000 1.154 77 G CA 1.116 46.105 45.100 -0.184 0.000 0.767 77 G HN 0.431 nan 8.290 nan 0.000 0.552 78 L N 0.319 121.341 121.223 -0.336 0.000 2.056 78 L HA -0.057 4.284 4.340 0.000 0.000 0.207 78 L C 3.200 179.904 176.870 -0.277 0.000 1.078 78 L CA 1.535 56.137 54.840 -0.397 0.000 0.749 78 L CB -0.740 40.907 42.059 -0.688 0.000 0.901 78 L HN 0.175 nan 8.230 nan 0.000 0.433 79 T N 0.133 114.537 114.554 -0.250 0.000 2.777 79 T HA -0.111 4.239 4.350 0.000 0.000 0.266 79 T C 1.923 176.567 174.700 -0.093 0.000 1.040 79 T CA 1.232 63.236 62.100 -0.160 0.000 1.141 79 T CB -0.168 68.605 68.868 -0.158 0.000 0.868 79 T HN 0.166 nan 8.240 nan 0.000 0.444 80 I N 1.425 121.942 120.570 -0.089 0.000 2.179 80 I HA -0.170 4.001 4.170 0.000 0.000 0.242 80 I C 2.968 179.079 176.117 -0.010 0.000 1.088 80 I CA 1.140 62.417 61.300 -0.038 0.000 1.357 80 I CB -0.516 37.459 38.000 -0.042 0.000 1.051 80 I HN 0.190 nan 8.210 nan 0.000 0.409 81 A N -0.128 122.672 122.820 -0.032 0.000 1.883 81 A HA -0.314 4.006 4.320 0.000 0.000 0.217 81 A C 2.548 180.164 177.584 0.053 0.000 1.186 81 A CA 2.051 54.092 52.037 0.007 0.000 0.624 81 A CB -1.424 17.562 19.000 -0.023 0.000 0.822 81 A HN 0.657 nan 8.150 nan 0.000 0.444 82 C N 0.300 119.606 119.300 0.010 0.000 2.425 82 C HA -0.099 4.362 4.460 0.000 0.000 0.277 82 C C 2.585 177.668 174.990 0.155 0.000 1.280 82 C CA 1.396 60.447 59.018 0.055 0.000 1.744 82 C CB -1.647 26.078 27.740 -0.025 0.000 1.989 82 C HN 0.726 nan 8.230 nan 0.000 0.491 83 N N 0.416 119.176 118.700 0.100 0.000 2.106 83 N HA -0.147 4.593 4.740 0.000 0.000 0.188 83 N C 1.199 176.837 175.510 0.213 0.000 1.029 83 N CA 1.900 55.037 53.050 0.145 0.000 0.848 83 N CB -0.454 38.079 38.487 0.077 0.000 1.007 83 N HN 0.517 nan 8.380 nan 0.000 0.423 84 D N -0.044 120.447 120.400 0.151 0.000 2.123 84 D HA -0.179 4.461 4.640 0.000 0.000 0.196 84 D C 1.658 178.051 176.300 0.154 0.000 0.992 84 D CA 0.873 54.945 54.000 0.120 0.000 0.833 84 D CB -0.606 40.242 40.800 0.080 0.000 0.954 84 D HN 0.419 nan 8.370 nan 0.000 0.455 85 Y N 0.405 120.780 120.300 0.125 0.000 2.145 85 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 85 Y C 2.204 178.256 175.900 0.253 0.000 1.145 85 Y CA 1.437 59.661 58.100 0.206 0.000 1.148 85 Y CB -0.575 38.009 38.460 0.206 0.000 0.981 85 Y HN -0.030 nan 8.280 nan 0.000 0.507 86 F N -0.310 119.789 119.950 0.249 0.000 2.171 86 F HA -0.189 4.338 4.527 0.000 0.000 0.300 86 F C 1.939 177.738 175.800 -0.001 0.000 1.090 86 F CA 1.749 59.830 58.000 0.135 0.000 1.293 86 F CB -0.760 38.327 39.000 0.144 0.000 1.013 86 F HN -0.071 nan 8.300 nan 0.000 0.486 87 V N -0.199 119.676 119.914 -0.064 0.000 2.270 87 V HA -0.265 3.855 4.120 0.000 0.000 0.245 87 V C 2.424 178.339 176.094 -0.298 0.000 1.043 87 V CA 1.690 63.866 62.300 -0.207 0.000 1.014 87 V CB -0.584 31.230 31.823 -0.015 0.000 0.645 87 V HN 0.292 nan 8.190 nan 0.000 0.447 88 V N -0.004 119.720 119.914 -0.318 0.000 2.343 88 V HA -0.282 3.839 4.120 0.000 0.000 0.247 88 V C 2.077 177.763 176.094 -0.680 0.000 1.051 88 V CA 2.607 64.605 62.300 -0.503 0.000 1.036 88 V CB -0.725 30.717 31.823 -0.635 0.000 0.654 88 V HN 0.748 nan 8.190 nan 0.000 0.451 89 H N -2.661 116.185 119.070 -0.372 0.000 2.855 89 H HA 0.298 4.854 4.556 0.000 0.000 0.259 89 H C 1.654 176.799 175.328 -0.305 0.000 0.972 89 H CA 0.190 56.023 56.048 -0.358 0.000 1.213 89 H CB 0.153 29.615 29.762 -0.501 0.000 1.451 89 H HN 0.281 nan 8.280 nan 0.000 0.484 90 M N 0.781 120.197 119.600 -0.306 0.000 2.453 90 M HA 0.151 4.631 4.480 0.000 0.000 0.239 90 M C -0.347 175.696 176.300 -0.428 0.000 1.151 90 M CA 0.141 55.250 55.300 -0.319 0.000 0.989 90 M CB 0.234 32.707 32.600 -0.212 0.000 1.548 90 M HN 0.046 nan 8.290 nan 0.000 0.479 91 K N 0.000 120.161 120.400 -0.399 0.000 2.780 91 K HA 0.000 4.320 4.320 0.000 0.000 0.191 91 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 91 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543