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 1i3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRTVF 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 c N 1.160 119.742 118.600 -0.031 0.000 2.388 2 c HA 0.483 5.064 4.570 0.018 0.000 0.362 2 c C 1.239 175.297 174.090 -0.054 0.000 1.266 2 c CA -0.353 55.964 56.329 -0.020 0.000 2.028 2 c CB 0.398 42.899 42.510 -0.015 0.000 2.440 2 c HN 0.867 nan 8.230 nan 0.000 0.547 3 D N -0.036 120.329 120.400 -0.057 0.000 2.234 3 D HA 0.005 4.656 4.640 0.018 0.000 0.205 3 D C -0.395 175.591 176.300 -0.523 0.000 0.962 3 D CA 1.609 55.453 54.000 -0.260 0.000 0.855 3 D CB 0.213 40.890 40.800 -0.205 0.000 0.951 3 D HN 0.682 nan 8.370 nan 0.000 0.500 4 Y N -0.628 119.708 120.300 0.061 0.000 2.396 4 Y HA 0.284 4.843 4.550 0.015 0.000 0.332 4 Y C -0.341 175.613 175.900 0.089 0.000 1.034 4 Y CA -0.795 57.352 58.100 0.078 0.000 1.057 4 Y CB 2.186 40.712 38.460 0.109 0.000 1.220 4 Y HN -0.426 nan 8.280 nan 0.000 0.440 5 T N 2.747 117.407 114.554 0.177 0.000 2.791 5 T HA 0.367 4.728 4.350 0.018 0.000 0.288 5 T C -0.905 173.863 174.700 0.115 0.000 0.999 5 T CA -0.434 61.721 62.100 0.092 0.000 0.952 5 T CB 0.139 69.026 68.868 0.031 0.000 0.938 5 T HN 0.654 nan 8.240 nan 0.000 0.444 6 c N 4.165 122.836 118.600 0.118 0.000 2.250 6 c HA 0.751 5.332 4.570 0.018 0.000 0.319 6 c C 1.684 175.817 174.090 0.072 0.000 1.124 6 c CA -0.137 56.269 56.329 0.127 0.000 1.527 6 c CB -1.003 41.642 42.510 0.224 0.000 2.001 6 c HN 1.280 nan 8.230 nan 0.000 0.435 7 G N 4.018 112.853 108.800 0.057 0.000 2.601 7 G HA2 -0.305 3.666 3.960 0.018 0.000 0.306 7 G HA3 -0.305 3.666 3.960 0.018 0.000 0.306 7 G C 1.137 176.044 174.900 0.013 0.000 1.172 7 G CA 0.726 45.849 45.100 0.039 0.000 0.966 7 G HN 0.623 nan 8.290 nan 0.000 0.542 8 S N 1.714 117.413 115.700 -0.002 0.000 2.524 8 S HA 0.219 4.700 4.470 0.018 0.000 0.215 8 S C 0.637 175.194 174.600 -0.071 0.000 0.986 8 S CA -0.013 58.172 58.200 -0.027 0.000 0.911 8 S CB 0.110 63.299 63.200 -0.019 0.000 0.805 8 S HN 0.567 nan 8.310 nan 0.000 0.501 9 N N 1.544 120.187 118.700 -0.095 0.000 2.488 9 N HA 0.201 4.952 4.740 0.018 0.000 0.274 9 N C -0.865 174.406 175.510 -0.399 0.000 1.111 9 N CA -0.054 52.841 53.050 -0.259 0.000 0.974 9 N CB 1.075 39.413 38.487 -0.248 0.000 1.089 9 N HN 0.155 nan 8.380 nan 0.000 0.465 10 c N 4.480 122.778 118.600 -0.504 0.000 2.298 10 c HA 0.570 5.151 4.570 0.018 0.000 0.323 10 c C -1.158 172.622 174.090 -0.517 0.000 1.284 10 c CA -0.544 55.560 56.329 -0.376 0.000 1.577 10 c CB -1.593 40.807 42.510 -0.184 0.000 2.249 10 c HN 0.572 nan 8.230 nan 0.000 0.497 11 Y N 3.494 123.837 120.300 0.071 0.000 2.446 11 Y HA 0.582 5.140 4.550 0.014 0.000 0.345 11 Y C 0.658 176.632 175.900 0.122 0.000 0.984 11 Y CA -0.493 57.663 58.100 0.092 0.000 1.058 11 Y CB 1.842 40.365 38.460 0.104 0.000 1.220 11 Y HN 0.730 nan 8.280 nan 0.000 0.455 12 S N -0.486 115.375 115.700 0.268 0.000 2.722 12 S HA 0.365 4.846 4.470 0.018 0.000 0.292 12 S C 0.740 175.470 174.600 0.217 0.000 1.135 12 S CA -0.417 57.890 58.200 0.177 0.000 1.003 12 S CB 1.528 64.789 63.200 0.102 0.000 1.067 12 S HN 0.588 nan 8.310 nan 0.000 0.546 13 S N 1.405 117.203 115.700 0.163 0.000 2.383 13 S HA -0.139 4.342 4.470 0.018 0.000 0.229 13 S C 2.231 176.890 174.600 0.099 0.000 1.030 13 S CA 1.651 59.951 58.200 0.166 0.000 1.002 13 S CB -0.830 62.429 63.200 0.099 0.000 0.829 13 S HN 0.926 nan 8.310 nan 0.000 0.467 14 S N 2.022 117.767 115.700 0.075 0.000 2.382 14 S HA -0.150 4.331 4.470 0.018 0.000 0.228 14 S C 1.359 175.990 174.600 0.051 0.000 1.027 14 S CA 1.157 59.386 58.200 0.049 0.000 0.991 14 S CB -0.512 62.713 63.200 0.041 0.000 0.823 14 S HN 0.363 nan 8.310 nan 0.000 0.469 15 D N 1.623 122.073 120.400 0.084 0.000 2.097 15 D HA -0.040 4.611 4.640 0.018 0.000 0.195 15 D C 2.171 178.472 176.300 0.002 0.000 0.989 15 D CA 1.177 55.227 54.000 0.082 0.000 0.827 15 D CB -0.460 40.456 40.800 0.194 0.000 0.966 15 D HN 0.347 nan 8.370 nan 0.000 0.456 16 V N 0.941 120.841 119.914 -0.024 0.000 2.358 16 V HA -0.191 3.940 4.120 0.018 0.000 0.246 16 V C 2.537 178.586 176.094 -0.075 0.000 1.047 16 V CA 1.513 63.742 62.300 -0.119 0.000 1.035 16 V CB -0.500 31.212 31.823 -0.185 0.000 0.658 16 V HN 0.118 nan 8.190 nan 0.000 0.452 17 S N -0.163 115.515 115.700 -0.038 0.000 2.368 17 S HA -0.212 4.269 4.470 0.018 0.000 0.225 17 S C 2.094 176.664 174.600 -0.049 0.000 1.030 17 S CA 2.026 60.197 58.200 -0.049 0.000 0.999 17 S CB -0.436 62.747 63.200 -0.029 0.000 0.844 17 S HN 0.687 nan 8.310 nan 0.000 0.459 18 T N 2.361 116.905 114.554 -0.016 0.000 2.708 18 T HA -0.030 4.331 4.350 0.018 0.000 0.266 18 T C 2.184 176.897 174.700 0.021 0.000 1.037 18 T CA 1.256 63.357 62.100 0.001 0.000 1.146 18 T CB -0.549 68.336 68.868 0.027 0.000 0.865 18 T HN 0.461 nan 8.240 nan 0.000 0.435 19 A N 1.212 124.064 122.820 0.053 0.000 1.877 19 A HA -0.193 4.138 4.320 0.018 0.000 0.216 19 A C 2.287 179.937 177.584 0.109 0.000 1.186 19 A CA 1.974 54.123 52.037 0.186 0.000 0.620 19 A CB -0.831 18.249 19.000 0.133 0.000 0.822 19 A HN 0.565 nan 8.150 nan 0.000 0.443 20 Q N -0.616 119.165 119.800 -0.032 0.000 2.096 20 Q HA -0.157 4.194 4.340 0.018 0.000 0.204 20 Q C 2.198 177.965 176.000 -0.388 0.000 0.982 20 Q CA 1.653 57.331 55.803 -0.209 0.000 0.850 20 Q CB -0.346 28.277 28.738 -0.192 0.000 0.901 20 Q HN 0.615 nan 8.270 nan 0.000 0.422 21 A N 0.646 123.321 122.820 -0.243 0.000 1.902 21 A HA -0.130 4.201 4.320 0.018 0.000 0.217 21 A C 2.247 179.677 177.584 -0.256 0.000 1.181 21 A CA 1.690 53.597 52.037 -0.217 0.000 0.623 21 A CB -0.897 18.026 19.000 -0.127 0.000 0.818 21 A HN 0.560 nan 8.150 nan 0.000 0.443 22 A N -0.488 122.177 122.820 -0.258 0.000 1.873 22 A HA 0.146 4.477 4.320 0.018 0.000 0.215 22 A C 2.441 179.574 177.584 -0.753 0.000 1.186 22 A CA 1.908 53.755 52.037 -0.316 0.000 0.616 22 A CB -1.428 17.539 19.000 -0.054 0.000 0.823 22 A HN 0.727 nan 8.150 nan 0.000 0.442 23 G N -1.956 106.066 108.800 -1.297 0.000 2.418 23 G HA2 -0.266 3.705 3.960 0.018 0.000 0.217 23 G HA3 -0.266 3.705 3.960 0.018 0.000 0.217 23 G C 1.570 176.049 174.900 -0.702 0.000 1.158 23 G CA 1.278 45.426 45.100 -1.586 0.000 0.771 23 G HN 0.540 nan 8.290 nan 0.000 0.545 24 Y N 1.441 121.181 120.300 -0.932 0.000 2.200 24 Y HA -0.091 4.470 4.550 0.018 0.000 0.290 24 Y C 3.073 178.780 175.900 -0.320 0.000 1.137 24 Y CA 2.063 59.741 58.100 -0.704 0.000 1.163 24 Y CB -0.320 37.672 38.460 -0.781 0.000 0.988 24 Y HN 0.154 nan 8.280 nan 0.000 0.518 25 K N 0.491 120.698 120.400 -0.321 0.000 2.063 25 K HA -0.142 4.189 4.320 0.018 0.000 0.208 25 K C 2.143 178.570 176.600 -0.289 0.000 1.048 25 K CA 1.742 57.866 56.287 -0.271 0.000 0.928 25 K CB -0.991 31.401 32.500 -0.180 0.000 0.713 25 K HN 0.610 nan 8.250 nan 0.000 0.442 26 L N -0.240 120.807 121.223 -0.293 0.000 2.083 26 L HA -0.099 4.252 4.340 0.018 0.000 0.209 26 L C 2.823 179.584 176.870 -0.182 0.000 1.083 26 L CA 2.118 56.837 54.840 -0.203 0.000 0.752 26 L CB -0.659 41.289 42.059 -0.185 0.000 0.899 26 L HN 0.521 nan 8.230 nan 0.000 0.433 27 H N 0.517 119.398 119.070 -0.316 0.000 2.321 27 H HA -0.175 4.393 4.556 0.019 0.000 0.300 27 H C 2.182 177.279 175.328 -0.385 0.000 1.087 27 H CA 2.357 58.201 56.048 -0.339 0.000 1.319 27 H CB 0.032 29.557 29.762 -0.396 0.000 1.379 27 H HN 0.330 nan 8.280 nan 0.000 0.501 28 E N 0.711 120.531 120.200 -0.633 0.000 2.153 28 E HA -0.148 4.213 4.350 0.018 0.000 0.194 28 E C 1.801 178.187 176.600 -0.356 0.000 0.988 28 E CA 1.467 57.532 56.400 -0.559 0.000 0.811 28 E CB -0.484 28.922 29.700 -0.489 0.000 0.746 28 E HN 0.701 nan 8.360 nan 0.000 0.466 29 D N -1.086 119.149 120.400 -0.275 0.000 2.347 29 D HA 0.185 4.836 4.640 0.018 0.000 0.213 29 D C 1.322 177.530 176.300 -0.153 0.000 0.985 29 D CA 0.999 54.893 54.000 -0.177 0.000 0.879 29 D CB 0.320 41.042 40.800 -0.130 0.000 0.919 29 D HN 0.600 nan 8.370 nan 0.000 0.526 30 G N 1.399 110.084 108.800 -0.192 0.000 2.198 30 G HA2 -0.287 3.684 3.960 0.018 0.000 0.257 30 G HA3 -0.287 3.684 3.960 0.018 0.000 0.257 30 G C -0.074 174.793 174.900 -0.055 0.000 1.042 30 G CA 0.098 45.119 45.100 -0.131 0.000 0.791 30 G HN 0.356 nan 8.290 nan 0.000 0.502 31 E N -0.278 119.898 120.200 -0.039 0.000 2.235 31 E HA 0.740 5.101 4.350 0.018 0.000 0.265 31 E C 0.262 176.908 176.600 0.077 0.000 0.940 31 E CA -0.244 56.165 56.400 0.014 0.000 0.819 31 E CB 1.765 31.467 29.700 0.004 0.000 1.206 31 E HN 0.423 nan 8.360 nan 0.000 0.409 32 T N -2.184 112.442 114.554 0.119 0.000 2.896 32 T HA 0.691 5.052 4.350 0.018 0.000 0.297 32 T C -0.554 174.281 174.700 0.225 0.000 1.108 32 T CA -0.908 61.317 62.100 0.208 0.000 1.004 32 T CB 1.294 70.276 68.868 0.189 0.000 1.159 32 T HN 0.357 nan 8.240 nan 0.000 0.499 33 V N -2.107 118.013 119.914 0.342 0.000 3.007 33 V HA 1.002 5.133 4.120 0.018 0.000 0.311 33 V C 0.340 176.654 176.094 0.366 0.000 1.120 33 V CA 0.006 62.481 62.300 0.291 0.000 0.980 33 V CB 0.736 32.719 31.823 0.267 0.000 1.033 33 V HN 2.241 nan 8.190 nan 0.000 0.429 34 G N 2.322 111.268 108.800 0.242 0.000 2.746 34 G HA2 -0.067 3.903 3.960 0.018 0.000 0.685 34 G HA3 -0.067 3.903 3.960 0.018 0.000 0.685 34 G C 0.327 175.347 174.900 0.200 0.000 1.350 34 G CA -0.032 45.249 45.100 0.302 0.000 0.837 34 G HN 1.532 nan 8.290 nan 0.000 0.564 35 S N 0.173 115.976 115.700 0.173 0.000 2.447 35 S HA -0.067 4.414 4.470 0.018 0.000 0.233 35 S C 1.849 176.476 174.600 0.045 0.000 1.006 35 S CA 1.494 59.752 58.200 0.097 0.000 0.957 35 S CB -0.149 63.105 63.200 0.090 0.000 0.773 35 S HN 0.607 nan 8.310 nan 0.000 0.507 36 N N 1.129 119.836 118.700 0.012 0.000 2.270 36 N HA 0.184 4.935 4.740 0.018 0.000 0.198 36 N C -0.340 174.996 175.510 -0.289 0.000 1.117 36 N CA 0.044 52.985 53.050 -0.182 0.000 0.845 36 N CB 0.179 38.501 38.487 -0.276 0.000 0.980 36 N HN 0.025 nan 8.380 nan 0.000 0.486 37 S N 0.805 116.456 115.700 -0.081 0.000 3.572 37 S HA -0.216 4.265 4.470 0.018 0.000 0.394 37 S C -0.637 174.035 174.600 0.120 0.000 0.923 37 S CA 0.294 58.523 58.200 0.048 0.000 1.291 37 S CB -1.739 61.488 63.200 0.044 0.000 0.914 37 S HN 0.327 nan 8.310 nan 0.000 0.545 38 Y N 1.610 122.146 120.300 0.393 0.000 2.299 38 Y HA 0.473 5.034 4.550 0.019 0.000 0.326 38 Y C -1.416 174.849 175.900 0.608 0.000 1.164 38 Y CA -2.047 56.320 58.100 0.445 0.000 1.234 38 Y CB 0.576 39.200 38.460 0.274 0.000 1.219 38 Y HN 0.156 nan 8.280 nan 0.000 0.497 39 P HA 0.165 nan 4.420 nan 0.000 0.281 39 P C -1.087 176.474 177.300 0.435 0.000 1.249 39 P CA -0.039 63.443 63.100 0.637 0.000 0.810 39 P CB 1.533 33.542 31.700 0.514 0.000 1.008 40 H N -1.351 117.955 119.070 0.394 0.000 2.949 40 H HA 0.399 4.966 4.556 0.018 0.000 0.356 40 H C -0.854 174.658 175.328 0.308 0.000 1.212 40 H CA -1.006 55.221 56.048 0.299 0.000 1.136 40 H CB 0.901 30.745 29.762 0.136 0.000 1.869 40 H HN 0.166 nan 8.280 nan 0.000 0.556 41 K N 1.087 121.756 120.400 0.449 0.000 2.489 41 K HA -0.014 4.317 4.320 0.018 0.000 0.278 41 K C -1.395 175.313 176.600 0.180 0.000 1.000 41 K CA -0.053 56.294 56.287 0.101 0.000 1.012 41 K CB -0.859 31.652 32.500 0.019 0.000 0.903 41 K HN 0.528 nan 8.250 nan 0.000 0.485 42 Y N 3.889 124.113 120.300 -0.127 0.000 2.369 42 Y HA 0.310 4.870 4.550 0.017 0.000 0.337 42 Y C 0.686 176.533 175.900 -0.088 0.000 0.961 42 Y CA -0.652 57.398 58.100 -0.084 0.000 1.186 42 Y CB 0.727 39.108 38.460 -0.131 0.000 1.139 42 Y HN 0.879 nan 8.280 nan 0.000 0.494 43 N N 3.478 121.774 118.700 -0.673 0.000 2.494 43 N HA -0.117 4.633 4.740 0.018 0.000 0.182 43 N C -0.064 175.063 175.510 -0.638 0.000 1.076 43 N CA 0.631 53.319 53.050 -0.605 0.000 0.908 43 N CB -0.095 37.980 38.487 -0.686 0.000 0.967 43 N HN 0.655 nan 8.380 nan 0.000 0.449 44 N N -0.556 117.449 118.700 -1.158 0.000 2.738 44 N HA -0.218 4.533 4.740 0.018 0.000 0.249 44 N C -0.423 174.890 175.510 -0.328 0.000 1.047 44 N CA 0.187 52.847 53.050 -0.651 0.000 0.707 44 N CB -1.453 36.986 38.487 -0.080 0.000 0.937 44 N HN 0.284 nan 8.380 nan 0.000 0.545 45 Y N -0.001 120.135 120.300 -0.273 0.000 2.256 45 Y HA -0.114 4.446 4.550 0.016 0.000 0.288 45 Y C 2.058 177.841 175.900 -0.196 0.000 1.155 45 Y CA 1.459 59.463 58.100 -0.160 0.000 1.203 45 Y CB -0.248 38.163 38.460 -0.081 0.000 0.980 45 Y HN 0.329 nan 8.280 nan 0.000 0.530 46 E N -0.620 119.492 120.200 -0.145 0.000 2.204 46 E HA 0.017 4.377 4.350 0.018 0.000 0.195 46 E C 1.824 178.109 176.600 -0.526 0.000 0.990 46 E CA 1.030 57.166 56.400 -0.439 0.000 0.821 46 E CB -0.502 28.610 29.700 -0.979 0.000 0.750 46 E HN 0.426 nan 8.360 nan 0.000 0.477 47 G N 0.206 108.753 108.800 -0.421 0.000 2.212 47 G HA2 -0.269 3.702 3.960 0.018 0.000 0.255 47 G HA3 -0.269 3.702 3.960 0.018 0.000 0.255 47 G C -0.356 174.348 174.900 -0.327 0.000 1.062 47 G CA -0.252 44.677 45.100 -0.285 0.000 0.815 47 G HN 0.100 nan 8.290 nan 0.000 0.497 48 F N 0.531 120.275 119.950 -0.343 0.000 2.529 48 F HA 0.418 4.952 4.527 0.012 0.000 0.365 48 F C 1.253 176.685 175.800 -0.613 0.000 1.102 48 F CA -0.084 57.569 58.000 -0.578 0.000 1.271 48 F CB 0.446 38.781 39.000 -1.108 0.000 1.120 48 F HN 0.315 nan 8.300 nan 0.000 0.579 49 D N 4.736 125.041 120.400 -0.159 0.000 2.558 49 D HA 0.331 4.982 4.640 0.018 0.000 0.221 49 D C -0.384 175.907 176.300 -0.014 0.000 1.143 49 D CA -0.401 53.555 54.000 -0.072 0.000 1.010 49 D CB -0.969 39.833 40.800 0.002 0.000 1.068 49 D HN 0.189 nan 8.370 nan 0.000 0.511 50 F N 1.013 121.003 119.950 0.068 0.000 2.429 50 F HA 0.255 4.792 4.527 0.016 0.000 0.348 50 F C 2.215 178.056 175.800 0.068 0.000 1.109 50 F CA -0.943 57.063 58.000 0.010 0.000 1.232 50 F CB 1.837 40.762 39.000 -0.125 0.000 1.157 50 F HN 0.311 nan 8.300 nan 0.000 0.564 51 S N 0.590 116.445 115.700 0.260 0.000 2.496 51 S HA 0.093 4.574 4.470 0.018 0.000 0.224 51 S C 0.395 175.091 174.600 0.161 0.000 0.996 51 S CA 0.368 58.668 58.200 0.166 0.000 0.927 51 S CB -0.756 62.510 63.200 0.110 0.000 0.774 51 S HN 0.416 nan 8.310 nan 0.000 0.524 52 V N 1.019 121.049 119.914 0.194 0.000 2.834 52 V HA 0.789 4.920 4.120 0.018 0.000 0.313 52 V C 0.184 176.445 176.094 0.279 0.000 1.060 52 V CA -0.725 61.684 62.300 0.181 0.000 0.989 52 V CB 1.282 33.183 31.823 0.129 0.000 1.041 52 V HN 0.423 nan 8.190 nan 0.000 0.459 53 S N 2.156 117.949 115.700 0.154 0.000 2.603 53 S HA 0.439 4.920 4.470 0.018 0.000 0.268 53 S C 0.330 174.808 174.600 -0.203 0.000 1.317 53 S CA -0.081 58.151 58.200 0.053 0.000 1.012 53 S CB 1.183 64.390 63.200 0.012 0.000 0.926 53 S HN 1.279 nan 8.310 nan 0.000 0.539 54 S N 1.355 116.778 115.700 -0.462 0.000 2.600 54 S HA 0.443 4.924 4.470 0.018 0.000 0.265 54 S C -2.343 172.017 174.600 -0.399 0.000 1.325 54 S CA -1.119 56.558 58.200 -0.872 0.000 1.002 54 S CB -0.538 62.311 63.200 -0.585 0.000 0.921 54 S HN 0.686 nan 8.310 nan 0.000 0.554 55 P HA 0.313 nan 4.420 nan 0.000 0.274 55 P C -1.430 175.481 177.300 -0.649 0.000 1.231 55 P CA -0.144 62.648 63.100 -0.514 0.000 0.790 55 P CB 0.237 31.740 31.700 -0.329 0.000 0.951 56 Y N 0.338 120.396 120.300 -0.402 0.000 2.487 56 Y HA 0.556 5.120 4.550 0.023 0.000 0.337 56 Y C -0.208 175.232 175.900 -0.767 0.000 1.076 56 Y CA -0.270 57.589 58.100 -0.401 0.000 1.115 56 Y CB 1.230 39.643 38.460 -0.077 0.000 1.235 56 Y HN 0.307 nan 8.280 nan 0.000 0.468 57 Y N -0.106 120.000 120.300 -0.325 0.000 2.442 57 Y HA 0.393 4.954 4.550 0.018 0.000 0.344 57 Y C -0.469 175.049 175.900 -0.637 0.000 0.976 57 Y CA -1.491 56.297 58.100 -0.519 0.000 1.040 57 Y CB 1.979 39.907 38.460 -0.887 0.000 1.228 57 Y HN 0.554 nan 8.280 nan 0.000 0.451 58 E N 2.926 122.992 120.200 -0.223 0.000 2.191 58 E HA 0.390 4.751 4.350 0.018 0.000 0.274 58 E C -1.446 175.163 176.600 0.015 0.000 0.948 58 E CA -0.840 55.412 56.400 -0.247 0.000 0.802 58 E CB 2.620 32.136 29.700 -0.307 0.000 1.137 58 E HN 0.697 nan 8.360 nan 0.000 0.397 59 W N 3.813 124.978 121.300 -0.226 0.000 3.097 59 W HA 0.339 5.009 4.660 0.017 0.000 0.335 59 W C -3.123 173.170 176.519 -0.377 0.000 1.114 59 W CA -2.454 54.786 57.345 -0.175 0.000 1.231 59 W CB 2.062 31.615 29.460 0.155 0.000 1.388 59 W HN 0.419 nan 8.180 nan 0.000 0.485 60 P HA 0.180 nan 4.420 nan 0.000 0.271 60 P C -0.628 176.192 177.300 -0.801 0.000 1.216 60 P CA 0.326 62.768 63.100 -1.098 0.000 0.776 60 P CB 1.212 32.004 31.700 -1.513 0.000 0.881 61 I N 3.223 123.494 120.570 -0.499 0.000 2.433 61 I HA 0.353 4.534 4.170 0.018 0.000 0.292 61 I C -1.201 174.770 176.117 -0.242 0.000 1.001 61 I CA -1.044 60.033 61.300 -0.371 0.000 1.119 61 I CB 0.861 38.538 38.000 -0.539 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.438 62 L N 6.354 127.530 121.223 -0.077 0.000 2.322 62 L HA 0.395 4.745 4.340 0.018 0.000 0.279 62 L C 1.372 178.384 176.870 0.237 0.000 1.036 62 L CA -0.522 54.357 54.840 0.066 0.000 0.807 62 L CB 1.916 44.011 42.059 0.060 0.000 1.226 62 L HN 0.743 nan 8.230 nan 0.000 0.433 63 S N -0.864 114.971 115.700 0.224 0.000 2.474 63 S HA -0.145 4.336 4.470 0.018 0.000 0.235 63 S C 1.701 176.354 174.600 0.088 0.000 0.997 63 S CA 0.831 59.121 58.200 0.150 0.000 0.949 63 S CB -0.274 62.949 63.200 0.039 0.000 0.766 63 S HN 0.802 nan 8.310 nan 0.000 0.517 64 S N 0.669 116.422 115.700 0.087 0.000 2.481 64 S HA 0.347 4.828 4.470 0.018 0.000 0.231 64 S C 1.830 176.472 174.600 0.070 0.000 0.996 64 S CA 0.735 58.972 58.200 0.062 0.000 0.942 64 S CB -0.830 62.403 63.200 0.055 0.000 0.768 64 S HN 1.409 nan 8.310 nan 0.000 0.520 65 G N 0.863 109.724 108.800 0.102 0.000 2.217 65 G HA2 -0.203 3.768 3.960 0.018 0.000 0.246 65 G HA3 -0.203 3.768 3.960 0.018 0.000 0.246 65 G C -0.303 174.646 174.900 0.082 0.000 0.990 65 G CA 0.173 45.332 45.100 0.098 0.000 0.627 65 G HN 0.565 nan 8.290 nan 0.000 0.522 66 D N 0.331 120.775 120.400 0.075 0.000 2.329 66 D HA 0.484 5.135 4.640 0.018 0.000 0.246 66 D C 0.788 177.142 176.300 0.091 0.000 1.111 66 D CA -0.253 53.789 54.000 0.070 0.000 0.941 66 D CB 1.800 42.633 40.800 0.055 0.000 1.169 66 D HN 0.123 nan 8.370 nan 0.000 0.441 67 V N 1.819 121.797 119.914 0.108 0.000 2.614 67 V HA -0.069 4.062 4.120 0.018 0.000 0.291 67 V C 0.069 176.269 176.094 0.176 0.000 1.049 67 V CA -0.460 61.947 62.300 0.178 0.000 1.038 67 V CB 0.393 32.336 31.823 0.199 0.000 0.980 67 V HN 0.387 nan 8.190 nan 0.000 0.481 68 Y N 4.363 124.685 120.300 0.037 0.000 2.632 68 Y HA 0.159 4.721 4.550 0.020 0.000 0.329 68 Y C 1.204 177.143 175.900 0.064 0.000 1.174 68 Y CA 0.590 58.615 58.100 -0.126 0.000 1.469 68 Y CB 0.872 38.949 38.460 -0.638 0.000 1.242 68 Y HN 0.710 nan 8.280 nan 0.000 0.540 69 S N 3.116 118.464 115.700 -0.588 0.000 3.009 69 S HA 0.624 5.105 4.470 0.018 0.000 0.254 69 S C 0.223 174.523 174.600 -0.501 0.000 1.004 69 S CA -0.044 57.941 58.200 -0.358 0.000 1.119 69 S CB -0.196 62.931 63.200 -0.123 0.000 1.075 69 S HN 1.528 nan 8.310 nan 0.000 0.618 70 G N -0.450 107.699 108.800 -1.084 0.000 2.381 70 G HA2 0.473 4.444 3.960 0.018 0.000 0.672 70 G HA3 0.473 4.444 3.960 0.018 0.000 0.672 70 G C 0.147 174.864 174.900 -0.304 0.000 1.324 70 G CA -0.135 44.647 45.100 -0.531 0.000 0.975 70 G HN 1.935 nan 8.290 nan 0.000 0.593 71 G N -1.151 107.647 108.800 -0.003 0.000 2.681 71 G HA2 0.274 4.245 3.960 0.018 0.000 0.220 71 G HA3 0.274 4.245 3.960 0.018 0.000 0.220 71 G C 0.601 175.640 174.900 0.232 0.000 1.353 71 G CA 0.816 45.968 45.100 0.086 0.000 0.872 71 G HN 2.314 nan 8.290 nan 0.000 0.557 72 S N 1.550 117.356 115.700 0.176 0.000 2.525 72 S HA 0.439 4.919 4.470 0.018 0.000 0.285 72 S C 0.103 174.827 174.600 0.207 0.000 1.283 72 S CA 0.059 58.360 58.200 0.169 0.000 1.072 72 S CB 0.880 64.139 63.200 0.098 0.000 0.867 72 S HN 0.638 nan 8.310 nan 0.000 0.492 73 P HA 0.212 nan 4.420 nan 0.000 0.240 73 P C 0.939 178.124 177.300 -0.190 0.000 1.190 73 P CA 0.767 63.701 63.100 -0.277 0.000 0.781 73 P CB -0.462 30.962 31.700 -0.460 0.000 0.931 74 G N 0.539 109.318 108.800 -0.035 0.000 2.593 74 G HA2 -0.122 3.848 3.960 0.018 0.000 0.237 74 G HA3 -0.122 3.848 3.960 0.018 0.000 0.237 74 G C 0.738 175.660 174.900 0.036 0.000 1.312 74 G CA -0.029 45.072 45.100 0.001 0.000 0.896 74 G HN 0.368 nan 8.290 nan 0.000 0.574 75 A N -0.916 121.945 122.820 0.068 0.000 2.288 75 A HA 0.472 4.802 4.320 0.018 0.000 0.216 75 A C 0.611 178.252 177.584 0.095 0.000 1.199 75 A CA 1.395 53.522 52.037 0.150 0.000 0.891 75 A CB 0.162 19.250 19.000 0.147 0.000 0.923 75 A HN 0.633 nan 8.150 nan 0.000 0.500 76 D N 0.835 121.242 120.400 0.011 0.000 2.193 76 D HA 0.550 5.201 4.640 0.018 0.000 0.249 76 D C -0.135 176.031 176.300 -0.223 0.000 1.034 76 D CA 0.004 53.967 54.000 -0.062 0.000 0.902 76 D CB 0.986 41.782 40.800 -0.007 0.000 1.182 76 D HN 0.058 nan 8.370 nan 0.000 0.436 77 R N 0.183 120.510 120.500 -0.288 0.000 2.698 77 R HA 0.500 4.851 4.340 0.018 0.000 0.275 77 R C -0.589 175.463 176.300 -0.413 0.000 1.001 77 R CA -0.753 55.109 56.100 -0.397 0.000 0.896 77 R CB 1.774 31.794 30.300 -0.468 0.000 1.218 77 R HN 0.353 nan 8.270 nan 0.000 0.462 78 T N 0.810 115.174 114.554 -0.317 0.000 2.829 78 T HA 0.486 4.847 4.350 0.018 0.000 0.282 78 T C -0.663 173.895 174.700 -0.238 0.000 0.990 78 T CA -0.446 61.495 62.100 -0.265 0.000 1.028 78 T CB 0.796 69.604 68.868 -0.099 0.000 0.951 78 T HN 0.195 nan 8.240 nan 0.000 0.460 79 V N 7.366 127.052 119.914 -0.380 0.000 2.384 79 V HA 0.668 4.798 4.120 0.018 0.000 0.287 79 V C -0.400 175.518 176.094 -0.293 0.000 1.020 79 V CA -0.740 61.267 62.300 -0.487 0.000 0.850 79 V CB 0.420 31.749 31.823 -0.823 0.000 0.987 79 V HN 0.847 nan 8.190 nan 0.000 0.436 80 F N 3.109 122.979 119.950 -0.133 0.000 2.640 80 F HA 0.884 5.421 4.527 0.017 0.000 0.324 80 F C -0.288 175.584 175.800 0.120 0.000 1.077 80 F CA -1.141 56.826 58.000 -0.055 0.000 0.965 80 F CB 1.366 40.336 39.000 -0.050 0.000 1.351 80 F HN 0.475 nan 8.300 nan 0.000 0.487 81 N N -0.464 118.450 118.700 0.357 0.000 2.813 81 N HA 0.265 5.016 4.740 0.018 0.000 0.320 81 N C 0.366 176.137 175.510 0.436 0.000 1.315 81 N CA -0.517 52.714 53.050 0.302 0.000 0.871 81 N CB 0.353 38.939 38.487 0.165 0.000 1.241 81 N HN 0.736 nan 8.380 nan 0.000 0.602 82 E N -0.805 119.605 120.200 0.350 0.000 2.209 82 E HA -0.046 4.314 4.350 0.018 0.000 0.196 82 E C 0.249 177.054 176.600 0.341 0.000 0.993 82 E CA 1.188 57.832 56.400 0.407 0.000 0.819 82 E CB -0.246 29.633 29.700 0.297 0.000 0.745 82 E HN 0.500 nan 8.360 nan 0.000 0.477 83 N N 0.521 119.318 118.700 0.161 0.000 2.322 83 N HA -0.020 4.731 4.740 0.018 0.000 0.194 83 N C -0.344 175.045 175.510 -0.201 0.000 1.126 83 N CA 0.353 53.416 53.050 0.023 0.000 0.845 83 N CB -0.130 38.367 38.487 0.016 0.000 0.976 83 N HN 0.308 nan 8.380 nan 0.000 0.475 84 N N 0.808 119.308 118.700 -0.334 0.000 2.754 84 N HA -0.200 4.551 4.740 0.018 0.000 0.248 84 N C -1.143 174.191 175.510 -0.294 0.000 1.093 84 N CA 0.190 52.827 53.050 -0.688 0.000 0.699 84 N CB -0.581 37.091 38.487 -1.358 0.000 1.016 84 N HN 0.385 nan 8.380 nan 0.000 0.552 85 Q N 0.857 120.604 119.800 -0.089 0.000 2.271 85 Q HA 0.365 4.716 4.340 0.018 0.000 0.258 85 Q C -0.283 175.712 176.000 -0.008 0.000 0.936 85 Q CA -0.787 54.987 55.803 -0.048 0.000 0.909 85 Q CB 1.989 30.723 28.738 -0.006 0.000 1.253 85 Q HN 0.261 nan 8.270 nan 0.000 0.440 86 L N 2.032 123.226 121.223 -0.048 0.000 2.418 86 L HA 0.164 4.515 4.340 0.018 0.000 0.274 86 L C 0.439 177.219 176.870 -0.150 0.000 1.135 86 L CA 0.715 55.506 54.840 -0.082 0.000 0.870 86 L CB 0.690 42.693 42.059 -0.094 0.000 1.154 86 L HN 0.854 nan 8.230 nan 0.000 0.462 87 A N 3.678 126.310 122.820 -0.313 0.000 1.956 87 A HA 0.657 4.988 4.320 0.018 0.000 0.212 87 A C 0.934 178.102 177.584 -0.693 0.000 1.188 87 A CA 0.864 52.524 52.037 -0.628 0.000 0.675 87 A CB -0.419 17.855 19.000 -1.210 0.000 0.845 87 A HN 1.017 nan 8.150 nan 0.000 0.455 88 G N -2.569 105.864 108.800 -0.611 0.000 2.313 88 G HA2 0.441 4.412 3.960 0.018 0.000 0.296 88 G HA3 0.441 4.412 3.960 0.018 0.000 0.296 88 G C -1.821 172.789 174.900 -0.482 0.000 1.356 88 G CA 0.010 44.857 45.100 -0.421 0.000 0.833 88 G HN 0.595 nan 8.290 nan 0.000 0.552 89 V N 1.195 120.847 119.914 -0.436 0.000 2.444 89 V HA 0.703 4.833 4.120 0.018 0.000 0.294 89 V C 0.376 176.264 176.094 -0.343 0.000 1.022 89 V CA -0.539 61.478 62.300 -0.473 0.000 0.850 89 V CB 0.872 32.302 31.823 -0.655 0.000 0.992 89 V HN 0.941 nan 8.190 nan 0.000 0.426 90 I N 1.298 121.639 120.570 -0.380 0.000 3.170 90 I HA 0.979 5.160 4.170 0.018 0.000 0.312 90 I C -0.420 175.633 176.117 -0.108 0.000 1.085 90 I CA -0.589 60.537 61.300 -0.290 0.000 0.999 90 I CB 2.652 40.359 38.000 -0.489 0.000 1.233 90 I HN 0.565 nan 8.210 nan 0.000 0.467 91 T N -0.807 113.824 114.554 0.128 0.000 2.889 91 T HA 0.369 4.729 4.350 0.018 0.000 0.315 91 T C 0.025 174.858 174.700 0.222 0.000 1.291 91 T CA -0.395 61.815 62.100 0.184 0.000 1.028 91 T CB 1.220 70.156 68.868 0.114 0.000 1.235 91 T HN 0.730 nan 8.240 nan 0.000 0.491 92 H N 1.596 120.747 119.070 0.135 0.000 2.512 92 H HA 0.154 4.721 4.556 0.018 0.000 0.279 92 H C 0.807 176.136 175.328 0.001 0.000 0.999 92 H CA 0.679 56.680 56.048 -0.079 0.000 1.283 92 H CB 0.055 29.712 29.762 -0.174 0.000 1.421 92 H HN 0.487 nan 8.280 nan 0.000 0.554 93 T N 0.438 115.083 114.554 0.152 0.000 2.829 93 T HA 0.243 4.604 4.350 0.018 0.000 0.293 93 T C 1.219 175.973 174.700 0.091 0.000 0.970 93 T CA 0.914 63.075 62.100 0.102 0.000 1.168 93 T CB 0.411 69.331 68.868 0.086 0.000 0.911 93 T HN 0.627 nan 8.240 nan 0.000 0.535 94 G N 1.985 110.827 108.800 0.071 0.000 2.159 94 G HA2 -0.016 3.954 3.960 0.018 0.000 0.256 94 G HA3 -0.016 3.954 3.960 0.018 0.000 0.256 94 G C 0.112 175.057 174.900 0.074 0.000 0.977 94 G CA -0.115 45.024 45.100 0.065 0.000 0.652 94 G HN 1.176 nan 8.290 nan 0.000 0.531 95 A N -0.001 122.869 122.820 0.083 0.000 2.350 95 A HA 0.890 5.221 4.320 0.018 0.000 0.324 95 A C 0.476 178.091 177.584 0.051 0.000 1.118 95 A CA 0.631 52.720 52.037 0.086 0.000 0.783 95 A CB 1.227 20.304 19.000 0.128 0.000 1.236 95 A HN 1.864 nan 8.150 nan 0.000 0.457 96 S N 1.692 117.415 115.700 0.039 0.000 2.564 96 S HA 0.551 5.032 4.470 0.018 0.000 0.278 96 S C 1.030 175.627 174.600 -0.005 0.000 1.333 96 S CA 0.307 58.515 58.200 0.013 0.000 1.048 96 S CB 0.479 63.686 63.200 0.012 0.000 0.900 96 S HN 2.662 nan 8.310 nan 0.000 0.505 97 G N 2.828 111.610 108.800 -0.030 0.000 2.611 97 G HA2 -0.378 3.593 3.960 0.018 0.000 0.301 97 G HA3 -0.378 3.593 3.960 0.018 0.000 0.301 97 G C 0.464 175.292 174.900 -0.119 0.000 1.233 97 G CA 0.471 45.535 45.100 -0.059 0.000 0.993 97 G HN 0.886 nan 8.290 nan 0.000 0.553 98 N N 1.789 120.420 118.700 -0.116 0.000 2.276 98 N HA 0.039 4.790 4.740 0.018 0.000 0.212 98 N C 0.246 175.721 175.510 -0.058 0.000 1.127 98 N CA -0.142 52.780 53.050 -0.212 0.000 0.834 98 N CB -0.322 38.091 38.487 -0.124 0.000 1.014 98 N HN 0.444 nan 8.380 nan 0.000 0.491 99 N N 0.120 118.827 118.700 0.011 0.000 2.317 99 N HA 0.173 4.924 4.740 0.018 0.000 0.245 99 N C -0.699 174.830 175.510 0.031 0.000 1.294 99 N CA 0.495 53.598 53.050 0.089 0.000 0.924 99 N CB 0.442 38.992 38.487 0.105 0.000 1.186 99 N HN -0.033 nan 8.380 nan 0.000 0.495 100 F N -0.856 119.258 119.950 0.274 0.000 2.593 100 F HA 0.536 5.070 4.527 0.012 0.000 0.320 100 F C 0.161 176.169 175.800 0.346 0.000 1.060 100 F CA -0.856 57.291 58.000 0.245 0.000 0.940 100 F CB 1.538 40.706 39.000 0.280 0.000 1.268 100 F HN 0.124 nan 8.300 nan 0.000 0.475 101 V N -1.745 118.467 119.914 0.497 0.000 3.007 101 V HA 0.592 4.723 4.120 0.018 0.000 0.311 101 V C -0.727 175.449 176.094 0.136 0.000 1.120 101 V CA -1.134 61.392 62.300 0.377 0.000 0.980 101 V CB 1.723 33.680 31.823 0.224 0.000 1.033 101 V HN 0.749 nan 8.190 nan 0.000 0.429 102 E N 0.686 120.854 120.200 -0.053 0.000 2.383 102 E HA 0.329 4.690 4.350 0.018 0.000 0.264 102 E C -0.779 175.798 176.600 -0.038 0.000 1.050 102 E CA -0.391 55.884 56.400 -0.209 0.000 0.896 102 E CB 1.289 30.819 29.700 -0.283 0.000 0.982 102 E HN 0.834 nan 8.360 nan 0.000 0.424 103 c N 2.907 121.496 118.600 -0.019 0.000 2.514 103 c HA 0.199 4.780 4.570 0.018 0.000 0.392 103 c C 1.164 175.317 174.090 0.105 0.000 1.294 103 c CA -0.646 55.728 56.329 0.076 0.000 1.957 103 c CB -0.485 42.099 42.510 0.124 0.000 2.541 103 c HN 0.718 nan 8.230 nan 0.000 0.569 104 T N 0.000 114.601 114.554 0.079 0.000 3.816 104 T HA 0.000 4.361 4.350 0.018 0.000 0.228 104 T CA 0.000 62.126 62.100 0.044 0.000 1.349 104 T CB 0.000 68.884 68.868 0.026 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658