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 2h4c_1_D DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARLID AKQEXAFSFF KYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYARVKXGcX NXXXXXXPKL VEYSYSYRTG KIVcGGXDDP cLRAVcEcDR DATA SEQUENCE VAAIcFRENM NTYDKKYMLY SIXFDcKEES DQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.512 175.510 0.004 0.000 1.280 1 N CA 0.000 52.982 53.050 -0.113 0.000 0.885 1 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 2 L N 0.060 121.297 121.223 0.024 0.000 2.610 2 L HA 0.209 4.549 4.340 0.000 0.000 0.232 2 L C 1.433 178.384 176.870 0.135 0.000 1.149 2 L CA 0.477 55.414 54.840 0.162 0.000 0.872 2 L CB -0.606 41.555 42.059 0.170 0.000 0.992 2 L HN 0.460 nan 8.230 nan 0.000 0.447 3 F N 0.280 120.223 119.950 -0.012 0.000 2.187 3 F HA -0.148 4.379 4.527 0.000 0.000 0.295 3 F C 2.465 178.202 175.800 -0.104 0.000 1.091 3 F CA 0.586 58.549 58.000 -0.063 0.000 1.308 3 F CB 0.287 39.271 39.000 -0.026 0.000 1.030 3 F HN 0.165 nan 8.300 nan 0.000 0.487 4 Q N -0.771 119.107 119.800 0.130 0.000 2.269 4 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 4 Q C 1.864 177.909 176.000 0.075 0.000 0.946 4 Q CA 0.762 56.578 55.803 0.022 0.000 0.877 4 Q CB -0.168 28.489 28.738 -0.134 0.000 0.963 4 Q HN 0.345 nan 8.270 nan 0.000 0.472 5 F N 1.654 121.594 119.950 -0.016 0.000 2.113 5 F HA -0.077 4.450 4.527 0.000 0.000 0.297 5 F C 2.110 177.820 175.800 -0.151 0.000 1.103 5 F CA 1.216 59.216 58.000 0.000 0.000 1.248 5 F CB -0.680 38.361 39.000 0.070 0.000 0.999 5 F HN 0.005 nan 8.300 nan 0.000 0.475 6 A N 0.754 123.367 122.820 -0.345 0.000 1.972 6 A HA -0.161 4.159 4.320 0.000 0.000 0.219 6 A C 2.348 179.629 177.584 -0.505 0.000 1.169 6 A CA 1.442 52.967 52.037 -0.853 0.000 0.635 6 A CB -0.592 17.421 19.000 -1.645 0.000 0.810 6 A HN 0.467 nan 8.150 nan 0.000 0.446 7 R N -0.569 119.752 120.500 -0.299 0.000 2.127 7 R HA 0.133 4.473 4.340 0.000 0.000 0.217 7 R C 1.842 177.987 176.300 -0.258 0.000 1.074 7 R CA 0.918 56.881 56.100 -0.229 0.000 0.991 7 R CB -0.379 29.860 30.300 -0.102 0.000 0.895 7 R HN 0.485 nan 8.270 nan 0.000 0.450 8 L N 0.449 121.521 121.223 -0.251 0.000 2.095 8 L HA -0.073 4.267 4.340 0.000 0.000 0.204 8 L C 2.402 179.179 176.870 -0.155 0.000 1.080 8 L CA 1.038 55.752 54.840 -0.209 0.000 0.759 8 L CB -0.468 41.539 42.059 -0.088 0.000 0.914 8 L HN 0.082 nan 8.230 nan 0.000 0.439 9 I N 0.358 120.816 120.570 -0.186 0.000 2.076 9 I HA -0.339 3.831 4.170 0.000 0.000 0.237 9 I C 2.181 178.222 176.117 -0.127 0.000 1.059 9 I CA 1.517 62.720 61.300 -0.162 0.000 1.317 9 I CB -0.470 37.348 38.000 -0.303 0.000 1.037 9 I HN 0.249 nan 8.210 nan 0.000 0.398 10 D N 0.899 121.200 120.400 -0.165 0.000 2.228 10 D HA -0.186 4.454 4.640 0.000 0.000 0.203 10 D C 2.099 178.269 176.300 -0.217 0.000 0.988 10 D CA 1.456 55.351 54.000 -0.174 0.000 0.864 10 D CB -0.167 40.501 40.800 -0.220 0.000 0.928 10 D HN 0.419 nan 8.370 nan 0.000 0.469 11 A N 0.290 122.942 122.820 -0.281 0.000 2.067 11 A HA -0.127 4.193 4.320 0.000 0.000 0.219 11 A C 1.832 179.259 177.584 -0.262 0.000 1.158 11 A CA 1.117 52.869 52.037 -0.474 0.000 0.661 11 A CB 0.029 18.598 19.000 -0.718 0.000 0.801 11 A HN -0.022 nan 8.150 nan 0.000 0.452 12 K N -0.572 119.763 120.400 -0.107 0.000 2.372 12 K HA 0.211 4.531 4.320 0.000 0.000 0.200 12 K C -0.623 175.977 176.600 -0.001 0.000 1.022 12 K CA 0.291 56.580 56.287 0.004 0.000 1.125 12 K CB 0.557 33.086 32.500 0.049 0.000 0.855 12 K HN 0.657 nan 8.250 nan 0.000 0.524 13 Q N 0.836 120.607 119.800 -0.049 0.000 2.795 13 Q HA 0.091 4.431 4.340 0.000 0.000 0.220 13 Q C -1.252 174.692 176.000 -0.093 0.000 0.795 13 Q CA -0.383 55.392 55.803 -0.047 0.000 0.875 13 Q CB 1.431 30.155 28.738 -0.024 0.000 1.467 13 Q HN 0.127 nan 8.270 nan 0.000 0.449 17 F N -0.163 119.591 119.950 -0.328 0.000 2.945 17 F HA -0.331 4.196 4.527 0.000 0.000 0.334 17 F C 2.008 177.319 175.800 -0.815 0.000 0.683 17 F CA 1.438 58.931 58.000 -0.845 0.000 1.044 17 F CB -1.860 36.696 39.000 -0.740 0.000 1.478 17 F HN 0.955 nan 8.300 nan 0.000 0.324 18 S N 0.779 116.314 115.700 -0.276 0.000 2.595 18 S HA -0.121 4.349 4.470 0.000 0.000 0.235 18 S C 1.192 175.660 174.600 -0.220 0.000 0.974 18 S CA 0.725 58.789 58.200 -0.227 0.000 0.942 18 S CB -1.073 62.034 63.200 -0.156 0.000 0.766 18 S HN 0.632 nan 8.310 nan 0.000 0.536 19 F N -0.631 119.170 119.950 -0.248 0.000 2.765 19 F HA 0.476 5.003 4.527 0.000 0.000 0.302 19 F C 1.186 176.991 175.800 0.008 0.000 1.111 19 F CA -1.070 56.880 58.000 -0.084 0.000 1.359 19 F CB -0.675 38.263 39.000 -0.104 0.000 1.097 19 F HN 0.130 nan 8.300 nan 0.000 0.577 20 F N 2.152 121.640 119.950 -0.769 0.000 2.451 20 F HA -0.064 4.463 4.527 0.000 0.000 0.299 20 F C 1.795 177.333 175.800 -0.437 0.000 1.101 20 F CA 0.284 57.876 58.000 -0.679 0.000 1.436 20 F CB -0.005 38.726 39.000 -0.448 0.000 1.074 20 F HN 0.123 nan 8.300 nan 0.000 0.553 21 K N -0.889 119.262 120.400 -0.415 0.000 2.469 21 K HA 0.036 4.356 4.320 0.000 0.000 0.201 21 K C -0.475 175.815 176.600 -0.517 0.000 1.028 21 K CA 0.312 56.328 56.287 -0.451 0.000 1.170 21 K CB -0.131 31.966 32.500 -0.672 0.000 0.874 21 K HN 0.270 nan 8.250 nan 0.000 0.507 22 Y N -0.260 120.081 120.300 0.068 0.000 2.610 22 Y HA 0.243 4.793 4.550 0.000 0.000 0.254 22 Y C 1.524 177.568 175.900 0.240 0.000 1.110 22 Y CA -1.135 57.028 58.100 0.104 0.000 1.238 22 Y CB 0.232 38.621 38.460 -0.118 0.000 1.322 22 Y HN -0.088 nan 8.280 nan 0.000 0.547 23 I N 0.052 120.799 120.570 0.294 0.000 2.145 23 I HA -0.264 3.906 4.170 0.000 0.000 0.244 23 I C 0.962 177.338 176.117 0.432 0.000 1.075 23 I CA 1.863 63.363 61.300 0.333 0.000 1.332 23 I CB -0.668 37.432 38.000 0.166 0.000 1.033 23 I HN 0.222 nan 8.210 nan 0.000 0.410 24 S N -0.770 115.148 115.700 0.364 0.000 2.397 24 S HA 0.294 4.764 4.470 0.000 0.000 0.190 24 S C -1.229 173.586 174.600 0.358 0.000 1.100 24 S CA -0.562 57.860 58.200 0.370 0.000 1.150 24 S CB -0.144 63.195 63.200 0.233 0.000 1.302 24 S HN 0.185 nan 8.310 nan 0.000 0.417 25 Y N 3.734 124.189 120.300 0.258 0.000 2.346 25 Y HA 0.612 5.162 4.550 0.000 0.000 0.332 25 Y C 0.396 176.403 175.900 0.178 0.000 0.985 25 Y CA 0.714 58.937 58.100 0.205 0.000 1.112 25 Y CB 1.169 39.762 38.460 0.220 0.000 1.170 25 Y HN 1.120 nan 8.280 nan 0.000 0.447 26 G N 2.736 111.317 108.800 -0.365 0.000 2.553 26 G HA2 -0.288 3.673 3.960 0.000 0.000 0.242 26 G HA3 -0.288 3.673 3.960 0.000 0.000 0.242 26 G C 0.518 175.399 174.900 -0.032 0.000 1.277 26 G CA -0.219 44.645 45.100 -0.393 0.000 0.910 26 G HN 0.897 nan 8.290 nan 0.000 0.576 27 c N -0.681 117.937 118.600 0.031 0.000 2.594 27 c HA 0.435 5.005 4.570 0.000 0.000 0.265 27 c C 1.791 175.815 174.090 -0.110 0.000 1.351 27 c CA 1.468 57.803 56.329 0.010 0.000 1.744 27 c CB -1.317 41.206 42.510 0.023 0.000 1.890 27 c HN 0.492 nan 8.230 nan 0.000 0.551 28 Y N -2.250 118.172 120.300 0.204 0.000 2.640 28 Y HA 0.251 4.801 4.550 0.000 0.000 0.274 28 Y C 1.640 177.712 175.900 0.286 0.000 1.164 28 Y CA -0.556 57.692 58.100 0.247 0.000 1.189 28 Y CB -0.584 38.049 38.460 0.289 0.000 1.333 28 Y HN 0.015 nan 8.280 nan 0.000 0.494 29 c N 2.029 120.934 118.600 0.507 0.000 2.563 29 c HA 0.354 4.924 4.570 0.000 0.000 0.411 29 c C 1.815 176.169 174.090 0.440 0.000 1.386 29 c CA 1.222 57.849 56.329 0.496 0.000 1.703 29 c CB -0.625 42.241 42.510 0.594 0.000 2.596 29 c HN 0.948 nan 8.230 nan 0.000 0.605 30 G N 3.192 112.242 108.800 0.417 0.000 2.634 30 G HA2 -0.318 3.642 3.960 0.000 0.000 0.318 30 G HA3 -0.318 3.642 3.960 0.000 0.000 0.318 30 G C -0.353 174.710 174.900 0.271 0.000 1.207 30 G CA 0.673 46.011 45.100 0.396 0.000 0.987 30 G HN 0.806 nan 8.290 nan 0.000 0.547 31 W N 3.089 124.503 121.300 0.190 0.000 2.290 31 W HA 0.574 5.234 4.660 0.000 0.000 0.408 31 W C 0.877 177.460 176.519 0.107 0.000 0.966 31 W CA 0.561 57.987 57.345 0.135 0.000 1.579 31 W CB 0.415 29.939 29.460 0.107 0.000 1.662 31 W HN 0.934 nan 8.180 nan 0.000 0.341 32 G N -0.199 108.711 108.800 0.183 0.000 3.319 32 G HA2 0.477 4.437 3.960 0.000 0.000 0.158 32 G HA3 0.477 4.437 3.960 0.000 0.000 0.158 32 G C 0.553 175.440 174.900 -0.023 0.000 1.205 32 G CA 0.149 45.295 45.100 0.077 0.000 1.252 32 G HN 0.818 nan 8.290 nan 0.000 0.668 33 G N -0.538 108.163 108.800 -0.166 0.000 2.164 33 G HA2 0.046 4.007 3.960 0.000 0.000 0.212 33 G HA3 0.046 4.007 3.960 0.000 0.000 0.212 33 G C -0.049 174.702 174.900 -0.248 0.000 1.031 33 G CA 1.088 46.116 45.100 -0.121 0.000 0.730 33 G HN 0.917 nan 8.290 nan 0.000 0.501 34 Q N -0.881 118.578 119.800 -0.568 0.000 2.309 34 Q HA 0.572 4.912 4.340 0.000 0.000 0.273 34 Q C 0.645 176.445 176.000 -0.333 0.000 1.040 34 Q CA 0.424 56.042 55.803 -0.308 0.000 0.834 34 Q CB 1.664 30.318 28.738 -0.141 0.000 1.345 34 Q HN 1.907 nan 8.270 nan 0.000 0.414 35 G N 1.513 110.267 108.800 -0.076 0.000 2.481 35 G HA2 -0.198 3.762 3.960 0.000 0.000 0.230 35 G HA3 -0.198 3.762 3.960 0.000 0.000 0.230 35 G C -0.869 174.145 174.900 0.189 0.000 1.210 35 G CA -0.228 44.883 45.100 0.018 0.000 0.936 35 G HN 0.692 nan 8.290 nan 0.000 0.583 36 T N 3.290 117.936 114.554 0.155 0.000 2.829 36 T HA 0.631 4.981 4.350 0.000 0.000 0.280 36 T C -2.713 172.092 174.700 0.174 0.000 0.999 36 T CA -0.659 61.514 62.100 0.122 0.000 0.983 36 T CB 2.164 71.029 68.868 -0.004 0.000 0.968 36 T HN 0.431 nan 8.240 nan 0.000 0.446 37 P HA 0.075 nan 4.420 nan 0.000 0.257 37 P C 0.772 178.091 177.300 0.032 0.000 1.189 37 P CA -0.112 63.011 63.100 0.039 0.000 0.780 37 P CB 0.407 31.977 31.700 -0.216 0.000 0.772 38 K N 2.273 122.689 120.400 0.025 0.000 2.160 38 K HA -0.117 4.203 4.320 0.000 0.000 0.206 38 K C 0.731 177.410 176.600 0.130 0.000 1.047 38 K CA 1.668 57.917 56.287 -0.062 0.000 0.930 38 K CB -0.449 31.722 32.500 -0.549 0.000 0.720 38 K HN 0.656 nan 8.250 nan 0.000 0.450 39 D N -4.673 115.833 120.400 0.177 0.000 2.804 39 D HA 0.188 4.828 4.640 0.000 0.000 0.309 39 D C 0.570 176.973 176.300 0.172 0.000 1.311 39 D CA 0.101 54.215 54.000 0.189 0.000 0.765 39 D CB 0.001 40.962 40.800 0.267 0.000 1.293 39 D HN -0.128 nan 8.370 nan 0.000 0.434 40 A N 0.202 123.104 122.820 0.136 0.000 1.906 40 A HA -0.308 4.012 4.320 0.000 0.000 0.222 40 A C 2.016 179.685 177.584 0.143 0.000 1.282 40 A CA 3.710 55.813 52.037 0.111 0.000 0.675 40 A CB -1.743 17.320 19.000 0.105 0.000 0.838 40 A HN 0.681 nan 8.150 nan 0.000 0.469 41 T N -0.959 113.736 114.554 0.235 0.000 2.643 41 T HA -0.152 4.198 4.350 0.000 0.000 0.264 41 T C 1.721 176.640 174.700 0.364 0.000 1.045 41 T CA 1.673 63.979 62.100 0.343 0.000 1.155 41 T CB -0.584 68.484 68.868 0.334 0.000 0.863 41 T HN 0.577 nan 8.240 nan 0.000 0.420 42 D N 0.546 121.194 120.400 0.413 0.000 2.157 42 D HA -0.137 4.503 4.640 0.000 0.000 0.191 42 D C 2.431 178.880 176.300 0.249 0.000 1.004 42 D CA 1.042 55.280 54.000 0.395 0.000 0.854 42 D CB -0.089 40.911 40.800 0.333 0.000 0.936 42 D HN 0.021 nan 8.370 nan 0.000 0.446 43 R N 0.069 120.654 120.500 0.143 0.000 2.115 43 R HA -0.166 4.174 4.340 0.000 0.000 0.239 43 R C 2.608 178.942 176.300 0.057 0.000 1.133 43 R CA 1.299 57.445 56.100 0.078 0.000 0.935 43 R CB -1.375 28.941 30.300 0.027 0.000 0.853 43 R HN 0.356 nan 8.270 nan 0.000 0.433 44 c N -0.164 118.402 118.600 -0.057 0.000 2.369 44 c HA -0.264 4.306 4.570 0.000 0.000 0.273 44 c C 3.101 177.081 174.090 -0.184 0.000 1.172 44 c CA 0.898 57.038 56.329 -0.315 0.000 1.791 44 c CB -1.306 40.649 42.510 -0.924 0.000 2.086 44 c HN 0.587 nan 8.230 nan 0.000 0.459 45 c N -0.625 118.013 118.600 0.063 0.000 2.476 45 c HA -0.060 4.510 4.570 0.000 0.000 0.278 45 c C 2.375 176.561 174.090 0.159 0.000 1.274 45 c CA 0.948 57.418 56.329 0.234 0.000 1.713 45 c CB -1.624 41.145 42.510 0.432 0.000 2.039 45 c HN 0.670 nan 8.230 nan 0.000 0.484 46 F N 2.196 122.111 119.950 -0.059 0.000 2.032 46 F HA -0.251 4.276 4.527 0.000 0.000 0.297 46 F C 2.206 177.888 175.800 -0.197 0.000 1.125 46 F CA 2.410 60.193 58.000 -0.362 0.000 1.202 46 F CB -0.891 37.717 39.000 -0.654 0.000 0.958 46 F HN 0.067 nan 8.300 nan 0.000 0.491 47 V N 1.005 120.744 119.914 -0.292 0.000 2.469 47 V HA -0.344 3.776 4.120 0.000 0.000 0.251 47 V C 2.583 178.481 176.094 -0.326 0.000 1.064 47 V CA 2.227 64.317 62.300 -0.349 0.000 1.066 47 V CB -1.253 30.515 31.823 -0.093 0.000 0.667 47 V HN 0.615 nan 8.190 nan 0.000 0.461 48 H N 0.592 119.468 119.070 -0.323 0.000 2.290 48 H HA -0.192 4.364 4.556 0.000 0.000 0.298 48 H C 2.108 177.142 175.328 -0.490 0.000 1.087 48 H CA 2.247 58.052 56.048 -0.405 0.000 1.291 48 H CB -0.071 29.494 29.762 -0.328 0.000 1.369 48 H HN 0.441 nan 8.280 nan 0.000 0.492 49 D N 0.551 120.749 120.400 -0.336 0.000 2.088 49 D HA -0.163 4.477 4.640 0.000 0.000 0.191 49 D C 2.501 178.606 176.300 -0.324 0.000 0.992 49 D CA 1.532 55.363 54.000 -0.281 0.000 0.831 49 D CB -0.931 39.833 40.800 -0.060 0.000 0.973 49 D HN 0.388 nan 8.370 nan 0.000 0.447 50 c N 0.807 119.157 118.600 -0.417 0.000 2.401 50 c HA -0.158 4.412 4.570 0.000 0.000 0.286 50 c C 3.020 176.948 174.090 -0.270 0.000 1.332 50 c CA 0.124 56.240 56.329 -0.354 0.000 1.795 50 c CB -1.302 40.907 42.510 -0.502 0.000 1.922 50 c HN 0.527 nan 8.230 nan 0.000 0.520 51 c N -0.785 117.608 118.600 -0.345 0.000 2.486 51 c HA -0.040 4.530 4.570 0.000 0.000 0.279 51 c C 2.555 176.527 174.090 -0.196 0.000 1.302 51 c CA 0.761 56.912 56.329 -0.296 0.000 1.720 51 c CB -1.360 40.913 42.510 -0.395 0.000 2.030 51 c HN 0.623 nan 8.230 nan 0.000 0.490 52 Y N 1.801 121.903 120.300 -0.331 0.000 2.114 52 Y HA -0.042 4.509 4.550 0.000 0.000 0.284 52 Y C 2.807 178.603 175.900 -0.173 0.000 1.143 52 Y CA 1.296 59.241 58.100 -0.258 0.000 1.135 52 Y CB -1.503 36.795 38.460 -0.270 0.000 0.980 52 Y HN 0.374 nan 8.280 nan 0.000 0.499 53 A N 0.200 123.029 122.820 0.015 0.000 2.214 53 A HA -0.228 4.092 4.320 0.000 0.000 0.221 53 A C 1.698 179.260 177.584 -0.037 0.000 1.167 53 A CA 1.573 53.595 52.037 -0.026 0.000 0.670 53 A CB -0.677 18.291 19.000 -0.053 0.000 0.797 53 A HN 0.473 nan 8.150 nan 0.000 0.477 54 R N -0.966 119.508 120.500 -0.044 0.000 2.865 54 R HA 0.373 4.713 4.340 0.000 0.000 0.370 54 R C -1.241 175.039 176.300 -0.033 0.000 1.168 54 R CA -0.128 55.946 56.100 -0.044 0.000 1.058 54 R CB 0.815 31.079 30.300 -0.059 0.000 1.419 54 R HN 0.166 nan 8.270 nan 0.000 0.580 55 V N 1.250 121.149 119.914 -0.024 0.000 2.444 55 V HA 0.277 4.397 4.120 0.000 0.000 0.294 55 V C 0.015 176.093 176.094 -0.027 0.000 1.022 55 V CA -0.713 61.574 62.300 -0.021 0.000 0.850 55 V CB 2.120 33.937 31.823 -0.011 0.000 0.992 55 V HN 0.212 nan 8.190 nan 0.000 0.426 69 K N 0.170 120.357 120.400 -0.356 0.000 2.356 69 K HA 0.265 4.585 4.320 0.000 0.000 0.195 69 K C 1.570 178.079 176.600 -0.152 0.000 1.037 69 K CA 0.329 56.489 56.287 -0.212 0.000 1.014 69 K CB 0.236 32.638 32.500 -0.165 0.000 0.815 69 K HN 0.099 nan 8.250 nan 0.000 0.507 70 L N 1.176 122.316 121.223 -0.139 0.000 2.102 70 L HA 0.031 4.371 4.340 0.000 0.000 0.202 70 L C 0.834 177.655 176.870 -0.082 0.000 1.076 70 L CA 0.081 54.863 54.840 -0.097 0.000 0.761 70 L CB -0.350 41.661 42.059 -0.079 0.000 0.921 70 L HN -0.016 nan 8.230 nan 0.000 0.444 71 V N -0.123 119.744 119.914 -0.079 0.000 2.557 71 V HA -0.043 4.077 4.120 0.000 0.000 0.301 71 V C 0.190 176.241 176.094 -0.072 0.000 1.026 71 V CA -0.249 62.025 62.300 -0.045 0.000 1.137 71 V CB 0.270 32.090 31.823 -0.004 0.000 0.917 71 V HN 0.370 nan 8.190 nan 0.000 0.484 72 E N 5.298 125.469 120.200 -0.048 0.000 2.042 72 E HA 0.338 4.688 4.350 0.000 0.000 0.260 72 E C -0.361 176.235 176.600 -0.007 0.000 0.975 72 E CA -0.839 55.508 56.400 -0.088 0.000 0.799 72 E CB 0.338 30.023 29.700 -0.026 0.000 1.131 72 E HN 0.873 nan 8.360 nan 0.000 0.423 73 Y N 1.224 121.579 120.300 0.091 0.000 2.281 73 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 73 Y C -0.214 175.775 175.900 0.148 0.000 1.304 73 Y CA -1.533 56.626 58.100 0.100 0.000 1.465 73 Y CB 0.446 38.965 38.460 0.099 0.000 1.350 73 Y HN 0.118 nan 8.280 nan 0.000 0.575 74 S N 1.281 117.255 115.700 0.457 0.000 2.478 74 S HA 0.608 5.078 4.470 0.000 0.000 0.312 74 S C -1.298 173.518 174.600 0.360 0.000 1.094 74 S CA -0.801 57.595 58.200 0.327 0.000 1.081 74 S CB 0.625 63.909 63.200 0.139 0.000 1.007 74 S HN 0.802 nan 8.310 nan 0.000 0.475 75 Y N -0.599 119.834 120.300 0.222 0.000 2.693 75 Y HA 0.884 5.434 4.550 0.000 0.000 0.331 75 Y C -0.286 175.688 175.900 0.124 0.000 1.092 75 Y CA -1.545 56.649 58.100 0.157 0.000 1.131 75 Y CB 1.341 39.921 38.460 0.201 0.000 1.318 75 Y HN 0.589 nan 8.280 nan 0.000 0.510 76 S N 1.149 116.936 115.700 0.145 0.000 2.387 76 S HA 0.182 4.652 4.470 0.000 0.000 0.211 76 S C -2.135 172.588 174.600 0.205 0.000 1.055 76 S CA -0.501 57.719 58.200 0.033 0.000 1.133 76 S CB -0.482 62.720 63.200 0.004 0.000 1.235 76 S HN 0.695 nan 8.310 nan 0.000 0.425 77 Y N 5.182 125.594 120.300 0.186 0.000 2.730 77 Y HA 0.395 4.945 4.550 0.000 0.000 0.354 77 Y C 0.355 176.300 175.900 0.075 0.000 1.139 77 Y CA 0.426 58.627 58.100 0.168 0.000 1.516 77 Y CB 0.159 38.742 38.460 0.206 0.000 1.204 77 Y HN 0.556 nan 8.280 nan 0.000 0.520 78 R N 3.024 123.397 120.500 -0.212 0.000 2.589 78 R HA 0.235 4.575 4.340 0.000 0.000 0.293 78 R C 0.404 176.525 176.300 -0.298 0.000 0.963 78 R CA -0.007 55.981 56.100 -0.188 0.000 0.905 78 R CB 1.417 31.663 30.300 -0.090 0.000 1.144 78 R HN 0.824 nan 8.270 nan 0.000 0.459 79 T N -0.912 113.527 114.554 -0.191 0.000 3.490 79 T HA -0.257 4.093 4.350 0.000 0.000 0.380 79 T C 0.895 175.460 174.700 -0.225 0.000 0.766 79 T CA 0.947 62.955 62.100 -0.154 0.000 1.878 79 T CB -1.595 67.217 68.868 -0.094 0.000 1.775 79 T HN 1.183 nan 8.240 nan 0.000 0.663 80 G N -0.755 107.777 108.800 -0.446 0.000 2.144 80 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 80 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 80 G C -0.255 174.356 174.900 -0.482 0.000 0.988 80 G CA 0.304 45.157 45.100 -0.411 0.000 0.659 80 G HN 1.067 nan 8.290 nan 0.000 0.522 81 K N 0.182 120.169 120.400 -0.687 0.000 2.513 81 K HA 0.616 4.936 4.320 0.000 0.000 0.251 81 K C -0.305 176.163 176.600 -0.220 0.000 0.939 81 K CA -1.171 54.919 56.287 -0.328 0.000 0.793 81 K CB 1.163 33.572 32.500 -0.152 0.000 1.241 81 K HN 0.077 nan 8.250 nan 0.000 0.431 82 I N 4.522 125.161 120.570 0.116 0.000 2.329 82 I HA 0.062 4.232 4.170 0.000 0.000 0.295 82 I C -0.093 176.117 176.117 0.155 0.000 1.109 82 I CA -0.632 60.845 61.300 0.294 0.000 1.297 82 I CB 0.989 39.156 38.000 0.278 0.000 1.433 82 I HN 0.233 nan 8.210 nan 0.000 0.509 83 V N 6.749 126.754 119.914 0.151 0.000 2.352 83 V HA -0.011 4.109 4.120 0.000 0.000 0.253 83 V C 0.398 176.560 176.094 0.115 0.000 1.083 83 V CA -0.244 62.111 62.300 0.091 0.000 0.993 83 V CB 0.193 32.049 31.823 0.055 0.000 1.111 83 V HN 0.785 nan 8.190 nan 0.000 0.490 84 c N 5.416 124.053 118.600 0.061 0.000 2.492 84 c HA 0.629 5.199 4.570 0.000 0.000 0.362 84 c C 1.060 175.162 174.090 0.020 0.000 1.207 84 c CA -0.177 56.166 56.329 0.023 0.000 1.626 84 c CB -1.555 40.915 42.510 -0.066 0.000 2.239 84 c HN 1.022 nan 8.230 nan 0.000 0.547 85 G N 2.337 111.167 108.800 0.049 0.000 2.760 85 G HA2 0.738 4.698 3.960 0.000 0.000 0.296 85 G HA3 0.738 4.698 3.960 0.000 0.000 0.296 85 G C -0.665 174.261 174.900 0.043 0.000 1.427 85 G CA 0.315 45.435 45.100 0.033 0.000 1.109 85 G HN 1.135 nan 8.290 nan 0.000 0.553 89 D N 0.522 120.931 120.400 0.015 0.000 2.383 89 D HA -0.002 4.638 4.640 0.000 0.000 0.233 89 D C -1.349 174.956 176.300 0.008 0.000 1.233 89 D CA -0.212 53.794 54.000 0.009 0.000 0.881 89 D CB 0.755 41.559 40.800 0.008 0.000 1.212 89 D HN 0.012 nan 8.370 nan 0.000 0.467 90 P HA -0.144 nan 4.420 nan 0.000 0.211 90 P C 1.651 178.949 177.300 -0.004 0.000 1.179 90 P CA 0.760 63.857 63.100 -0.006 0.000 0.910 90 P CB -0.079 31.614 31.700 -0.011 0.000 0.785 91 c N -1.008 117.591 118.600 -0.001 0.000 2.343 91 c HA -0.252 4.319 4.570 0.000 0.000 0.264 91 c C 2.592 176.692 174.090 0.017 0.000 1.103 91 c CA 1.346 57.675 56.329 0.001 0.000 1.836 91 c CB -1.746 40.764 42.510 -0.000 0.000 2.112 91 c HN 0.121 nan 8.230 nan 0.000 0.437 92 L N -0.301 120.944 121.223 0.036 0.000 2.068 92 L HA -0.070 4.270 4.340 0.000 0.000 0.204 92 L C 2.907 179.789 176.870 0.020 0.000 1.076 92 L CA 1.712 56.600 54.840 0.081 0.000 0.753 92 L CB -0.966 41.161 42.059 0.113 0.000 0.910 92 L HN 0.393 nan 8.230 nan 0.000 0.439 93 R N 0.888 121.386 120.500 -0.003 0.000 2.103 93 R HA -0.227 4.114 4.340 0.000 0.000 0.242 93 R C 2.110 178.362 176.300 -0.080 0.000 1.142 93 R CA 1.907 57.981 56.100 -0.043 0.000 0.960 93 R CB -0.232 30.055 30.300 -0.021 0.000 0.858 93 R HN 0.353 nan 8.270 nan 0.000 0.439 94 A N 0.120 122.909 122.820 -0.052 0.000 1.970 94 A HA 0.000 4.320 4.320 0.000 0.000 0.216 94 A C 2.262 179.810 177.584 -0.060 0.000 1.170 94 A CA 0.978 52.981 52.037 -0.057 0.000 0.645 94 A CB -0.174 18.804 19.000 -0.037 0.000 0.816 94 A HN 0.220 nan 8.150 nan 0.000 0.447 95 V N -1.017 118.882 119.914 -0.024 0.000 2.244 95 V HA -0.280 3.840 4.120 0.000 0.000 0.244 95 V C 2.643 178.671 176.094 -0.109 0.000 1.042 95 V CA 1.867 64.207 62.300 0.067 0.000 1.006 95 V CB -0.974 30.952 31.823 0.172 0.000 0.641 95 V HN 0.760 nan 8.190 nan 0.000 0.446 96 c N 0.135 118.451 118.600 -0.473 0.000 2.398 96 c HA -0.211 4.359 4.570 0.000 0.000 0.282 96 c C 2.627 176.458 174.090 -0.432 0.000 1.275 96 c CA 1.848 57.522 56.329 -1.092 0.000 1.797 96 c CB -0.916 40.985 42.510 -1.015 0.000 1.991 96 c HN 0.641 nan 8.230 nan 0.000 0.505 97 E N -0.378 119.681 120.200 -0.236 0.000 2.021 97 E HA -0.066 4.284 4.350 0.000 0.000 0.189 97 E C 2.295 178.817 176.600 -0.130 0.000 0.980 97 E CA 1.635 57.950 56.400 -0.143 0.000 0.803 97 E CB -0.683 28.954 29.700 -0.106 0.000 0.766 97 E HN 0.701 nan 8.360 nan 0.000 0.449 98 c N 1.484 119.993 118.600 -0.152 0.000 2.396 98 c HA -0.176 4.394 4.570 0.000 0.000 0.277 98 c C 1.775 175.753 174.090 -0.186 0.000 1.231 98 c CA 1.185 57.355 56.329 -0.264 0.000 1.775 98 c CB -0.789 41.446 42.510 -0.458 0.000 2.036 98 c HN 0.446 nan 8.230 nan 0.000 0.484 99 D N -0.836 119.504 120.400 -0.100 0.000 2.333 99 D HA -0.017 4.623 4.640 0.000 0.000 0.208 99 D C 2.219 178.601 176.300 0.136 0.000 0.984 99 D CA 0.452 54.472 54.000 0.033 0.000 0.873 99 D CB -0.363 40.552 40.800 0.192 0.000 0.935 99 D HN 0.600 nan 8.370 nan 0.000 0.521 100 R N 0.597 121.098 120.500 0.001 0.000 2.090 100 R HA 0.017 4.357 4.340 0.000 0.000 0.219 100 R C 1.772 178.084 176.300 0.019 0.000 1.100 100 R CA 0.670 56.776 56.100 0.009 0.000 0.991 100 R CB -0.156 30.120 30.300 -0.039 0.000 0.893 100 R HN -0.130 nan 8.270 nan 0.000 0.443 101 V N 1.348 121.252 119.914 -0.017 0.000 2.548 101 V HA -0.048 4.072 4.120 0.000 0.000 0.249 101 V C 2.385 178.443 176.094 -0.060 0.000 1.055 101 V CA 1.623 63.899 62.300 -0.039 0.000 1.065 101 V CB -0.186 31.598 31.823 -0.065 0.000 0.681 101 V HN 0.551 nan 8.190 nan 0.000 0.462 102 A N -0.020 122.786 122.820 -0.024 0.000 2.019 102 A HA -0.062 4.258 4.320 0.000 0.000 0.219 102 A C 2.362 179.844 177.584 -0.170 0.000 1.164 102 A CA 1.913 53.893 52.037 -0.096 0.000 0.644 102 A CB -0.483 18.589 19.000 0.120 0.000 0.805 102 A HN 0.540 nan 8.150 nan 0.000 0.449 103 A N 0.179 123.036 122.820 0.062 0.000 1.854 103 A HA 0.035 4.355 4.320 0.000 0.000 0.214 103 A C 1.947 179.560 177.584 0.048 0.000 1.192 103 A CA 1.373 53.473 52.037 0.105 0.000 0.611 103 A CB -0.638 18.428 19.000 0.110 0.000 0.832 103 A HN 0.431 nan 8.150 nan 0.000 0.442 104 I N -0.250 120.331 120.570 0.017 0.000 2.248 104 I HA -0.307 3.863 4.170 0.000 0.000 0.248 104 I C 2.544 178.654 176.117 -0.013 0.000 1.107 104 I CA 1.263 62.574 61.300 0.018 0.000 1.373 104 I CB -0.818 37.185 38.000 0.006 0.000 1.055 104 I HN 0.488 nan 8.210 nan 0.000 0.418 105 c N 0.221 118.758 118.600 -0.104 0.000 2.419 105 c HA -0.168 4.402 4.570 0.000 0.000 0.281 105 c C 2.689 176.690 174.090 -0.149 0.000 1.336 105 c CA 0.694 56.914 56.329 -0.182 0.000 1.770 105 c CB -1.181 41.123 42.510 -0.344 0.000 1.929 105 c HN 0.447 nan 8.230 nan 0.000 0.509 106 F N 0.754 120.669 119.950 -0.059 0.000 2.219 106 F HA 0.169 4.696 4.527 0.000 0.000 0.294 106 F C 2.539 178.336 175.800 -0.006 0.000 1.086 106 F CA 1.305 59.254 58.000 -0.085 0.000 1.330 106 F CB -0.965 37.893 39.000 -0.237 0.000 1.047 106 F HN 0.136 nan 8.300 nan 0.000 0.495 107 R N 0.537 121.151 120.500 0.191 0.000 2.127 107 R HA -0.146 4.194 4.340 0.000 0.000 0.238 107 R C 1.945 178.304 176.300 0.099 0.000 1.134 107 R CA 1.494 57.666 56.100 0.120 0.000 0.975 107 R CB -0.017 30.333 30.300 0.084 0.000 0.865 107 R HN 0.166 nan 8.270 nan 0.000 0.447 108 E N 0.829 121.082 120.200 0.089 0.000 2.004 108 E HA -0.110 4.240 4.350 0.000 0.000 0.192 108 E C 1.401 178.054 176.600 0.088 0.000 0.987 108 E CA 0.886 57.327 56.400 0.069 0.000 0.822 108 E CB -0.646 29.079 29.700 0.043 0.000 0.779 108 E HN 0.397 nan 8.360 nan 0.000 0.458 109 N N 1.050 119.813 118.700 0.105 0.000 2.666 109 N HA -0.087 4.653 4.740 0.000 0.000 0.194 109 N C 1.525 177.141 175.510 0.177 0.000 1.220 109 N CA 0.214 53.341 53.050 0.129 0.000 0.928 109 N CB -0.297 38.271 38.487 0.134 0.000 0.997 109 N HN 0.192 nan 8.380 nan 0.000 0.447 110 M N 0.347 120.048 119.600 0.170 0.000 2.346 110 M HA -0.083 4.397 4.480 0.000 0.000 0.263 110 M C 0.810 177.193 176.300 0.138 0.000 1.064 110 M CA 1.331 56.732 55.300 0.168 0.000 1.083 110 M CB -0.101 32.562 32.600 0.105 0.000 1.399 110 M HN 0.140 nan 8.290 nan 0.000 0.435 111 N N -1.237 117.529 118.700 0.111 0.000 2.383 111 N HA -0.015 4.725 4.740 0.000 0.000 0.192 111 N C 0.907 176.478 175.510 0.101 0.000 1.141 111 N CA 0.876 53.979 53.050 0.088 0.000 0.851 111 N CB 0.243 38.766 38.487 0.060 0.000 0.976 111 N HN 0.442 nan 8.380 nan 0.000 0.465 112 T N -3.214 111.422 114.554 0.136 0.000 3.040 112 T HA -0.002 4.348 4.350 0.000 0.000 0.266 112 T C 0.314 175.105 174.700 0.151 0.000 1.005 112 T CA -0.503 61.668 62.100 0.118 0.000 0.906 112 T CB -0.413 68.521 68.868 0.111 0.000 1.082 112 T HN 0.114 nan 8.240 nan 0.000 0.531 113 Y N 4.065 124.406 120.300 0.068 0.000 2.781 113 Y HA 0.211 4.761 4.550 0.000 0.000 0.365 113 Y C 0.251 176.194 175.900 0.071 0.000 1.291 113 Y CA -1.055 57.091 58.100 0.076 0.000 1.772 113 Y CB -0.570 37.888 38.460 -0.004 0.000 1.361 113 Y HN 0.162 nan 8.280 nan 0.000 0.484 114 D N 5.839 126.194 120.400 -0.075 0.000 2.398 114 D HA -0.028 4.612 4.640 0.000 0.000 0.250 114 D C 0.808 176.966 176.300 -0.237 0.000 1.287 114 D CA 0.177 54.042 54.000 -0.225 0.000 0.992 114 D CB 0.475 40.931 40.800 -0.573 0.000 1.071 114 D HN 0.680 nan 8.370 nan 0.000 0.514 115 K N 2.399 122.838 120.400 0.065 0.000 2.277 115 K HA -0.257 4.063 4.320 0.000 0.000 0.206 115 K C 1.526 178.150 176.600 0.039 0.000 1.044 115 K CA 1.075 57.480 56.287 0.197 0.000 0.932 115 K CB 0.050 32.657 32.500 0.178 0.000 0.726 115 K HN 0.315 nan 8.250 nan 0.000 0.473 116 K N 0.009 120.336 120.400 -0.121 0.000 2.555 116 K HA -0.085 4.235 4.320 0.000 0.000 0.193 116 K C 0.569 177.143 176.600 -0.043 0.000 1.032 116 K CA 0.477 56.714 56.287 -0.083 0.000 1.004 116 K CB 0.214 32.659 32.500 -0.092 0.000 0.804 116 K HN 0.151 nan 8.250 nan 0.000 0.496 117 Y N -0.536 119.517 120.300 -0.413 0.000 2.449 117 Y HA 0.141 4.691 4.550 0.000 0.000 0.254 117 Y C 0.901 176.472 175.900 -0.548 0.000 1.140 117 Y CA -0.589 57.006 58.100 -0.842 0.000 1.272 117 Y CB -0.015 37.545 38.460 -1.500 0.000 1.114 117 Y HN 0.011 nan 8.280 nan 0.000 0.525 118 M N 0.380 119.959 119.600 -0.034 0.000 2.231 118 M HA -0.077 4.403 4.480 0.000 0.000 0.299 118 M C 0.920 177.309 176.300 0.149 0.000 1.076 118 M CA 0.099 55.489 55.300 0.151 0.000 1.152 118 M CB -0.194 32.530 32.600 0.208 0.000 1.414 118 M HN 0.274 nan 8.290 nan 0.000 0.439 119 L N 2.166 123.479 121.223 0.150 0.000 4.341 119 L HA -0.284 4.056 4.340 0.000 0.000 0.487 119 L C -0.427 176.534 176.870 0.151 0.000 1.044 119 L CA 0.248 55.158 54.840 0.116 0.000 0.641 119 L CB -2.065 40.025 42.059 0.051 0.000 1.535 119 L HN 0.479 nan 8.230 nan 0.000 0.745 120 Y N 0.264 120.559 120.300 -0.009 0.000 2.326 120 Y HA 0.307 4.857 4.550 0.000 0.000 0.333 120 Y C 0.987 176.878 175.900 -0.014 0.000 1.240 120 Y CA 0.046 58.124 58.100 -0.036 0.000 1.365 120 Y CB 1.375 39.757 38.460 -0.130 0.000 1.289 120 Y HN 0.282 nan 8.280 nan 0.000 0.548 121 S N 3.278 118.753 115.700 -0.375 0.000 2.645 121 S HA 0.475 4.945 4.470 0.000 0.000 0.266 121 S C -0.167 174.344 174.600 -0.149 0.000 1.258 121 S CA -0.614 57.454 58.200 -0.220 0.000 0.990 121 S CB 0.047 63.120 63.200 -0.212 0.000 0.967 121 S HN 0.571 nan 8.310 nan 0.000 0.556 125 D N 0.733 120.995 120.400 -0.229 0.000 2.463 125 D HA 0.294 4.934 4.640 0.000 0.000 0.224 125 D C -0.330 175.912 176.300 -0.096 0.000 1.174 125 D CA 0.466 54.330 54.000 -0.227 0.000 0.829 125 D CB 0.372 41.002 40.800 -0.284 0.000 0.993 125 D HN 0.109 nan 8.370 nan 0.000 0.497 126 c N 1.303 119.833 118.600 -0.116 0.000 3.392 126 c HA 0.152 4.722 4.570 0.000 0.000 0.217 126 c C 1.159 175.198 174.090 -0.085 0.000 1.222 126 c CA -0.848 55.439 56.329 -0.071 0.000 1.200 126 c CB -0.181 42.298 42.510 -0.052 0.000 1.818 126 c HN 0.274 nan 8.230 nan 0.000 0.586 127 K N -0.747 119.589 120.400 -0.107 0.000 2.438 127 K HA 0.273 4.593 4.320 0.000 0.000 0.206 127 K C 0.040 176.603 176.600 -0.060 0.000 1.081 127 K CA -0.244 55.992 56.287 -0.086 0.000 1.053 127 K CB 0.886 33.313 32.500 -0.121 0.000 0.908 127 K HN 0.519 nan 8.250 nan 0.000 0.556 128 E N 2.592 122.760 120.200 -0.053 0.000 2.408 128 E HA -0.051 4.300 4.350 0.000 0.000 0.259 128 E C -0.561 176.035 176.600 -0.007 0.000 1.110 128 E CA -0.152 56.229 56.400 -0.032 0.000 0.929 128 E CB 0.647 30.330 29.700 -0.028 0.000 0.971 128 E HN 0.209 nan 8.360 nan 0.000 0.438 129 E N 1.292 121.492 120.200 -0.000 0.000 2.694 129 E HA -0.072 4.278 4.350 0.000 0.000 0.250 129 E C -0.790 175.834 176.600 0.039 0.000 0.963 129 E CA -0.116 56.294 56.400 0.017 0.000 0.949 129 E CB 0.405 30.113 29.700 0.014 0.000 0.911 129 E HN 0.259 nan 8.360 nan 0.000 0.500 130 S N 4.335 120.073 115.700 0.064 0.000 2.643 130 S HA -0.152 4.318 4.470 0.000 0.000 0.310 130 S C 0.017 174.697 174.600 0.133 0.000 1.253 130 S CA 0.116 58.392 58.200 0.127 0.000 1.047 130 S CB 0.339 63.626 63.200 0.145 0.000 0.767 130 S HN 0.583 nan 8.310 nan 0.000 0.498 131 D N 2.562 123.067 120.400 0.175 0.000 2.363 131 D HA 0.010 4.650 4.640 0.000 0.000 0.263 131 D C 0.383 176.797 176.300 0.191 0.000 1.258 131 D CA -0.161 53.856 54.000 0.027 0.000 0.907 131 D CB 0.448 41.035 40.800 -0.354 0.000 1.107 131 D HN 0.576 nan 8.370 nan 0.000 0.495 132 Q N 2.198 122.075 119.800 0.128 0.000 2.274 132 Q HA 0.096 4.436 4.340 0.000 0.000 0.280 132 Q C 0.268 176.431 176.000 0.271 0.000 1.047 132 Q CA -0.470 55.431 55.803 0.164 0.000 0.907 132 Q CB 0.499 29.288 28.738 0.085 0.000 1.171 132 Q HN 0.353 nan 8.270 nan 0.000 0.381 133 c N 0.000 118.745 118.600 0.242 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.427 56.329 0.163 0.000 1.963 133 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568