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 1pzj_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.708 174.700 0.013 0.000 1.109 1 T CA 0.000 62.109 62.100 0.016 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 P HA 0.285 nan 4.420 nan 0.000 0.266 2 P C 0.594 177.900 177.300 0.009 0.000 1.195 2 P CA -0.286 62.823 63.100 0.015 0.000 0.768 2 P CB 0.535 32.251 31.700 0.027 0.000 0.838 3 Q N 1.148 120.950 119.800 0.003 0.000 2.398 3 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 3 Q C 0.229 176.227 176.000 -0.002 0.000 0.932 3 Q CA 0.886 56.689 55.803 0.000 0.000 0.916 3 Q CB -0.053 28.683 28.738 -0.003 0.000 1.024 3 Q HN 0.738 nan 8.270 nan 0.000 0.504 4 N N -2.245 116.453 118.700 -0.003 0.000 3.116 4 N HA 0.093 4.833 4.740 -0.000 0.000 0.244 4 N C -0.018 175.485 175.510 -0.012 0.000 1.485 4 N CA -0.598 52.447 53.050 -0.009 0.000 0.884 4 N CB 0.072 38.551 38.487 -0.012 0.000 1.415 4 N HN -0.114 nan 8.380 nan 0.000 0.524 5 I N -0.477 120.080 120.570 -0.021 0.000 2.394 5 I HA -0.185 3.984 4.170 -0.000 0.000 0.251 5 I C 0.971 177.066 176.117 -0.038 0.000 1.136 5 I CA 1.500 62.780 61.300 -0.033 0.000 1.425 5 I CB -0.098 37.875 38.000 -0.046 0.000 1.079 5 I HN 0.717 nan 8.210 nan 0.000 0.425 6 T N 0.521 115.054 114.554 -0.034 0.000 2.737 6 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 6 T C 1.419 176.103 174.700 -0.027 0.000 1.038 6 T CA 1.624 63.701 62.100 -0.038 0.000 1.144 6 T CB -0.274 68.573 68.868 -0.036 0.000 0.866 6 T HN 0.379 nan 8.240 nan 0.000 0.434 7 D N 0.953 121.343 120.400 -0.017 0.000 2.144 7 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 7 D C 2.019 178.324 176.300 0.008 0.000 0.978 7 D CA 0.418 54.412 54.000 -0.010 0.000 0.833 7 D CB -0.418 40.377 40.800 -0.008 0.000 0.961 7 D HN 0.257 nan 8.370 nan 0.000 0.470 8 L N -0.008 121.228 121.223 0.022 0.000 2.027 8 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 8 L C 2.419 179.365 176.870 0.127 0.000 1.074 8 L CA 1.245 56.130 54.840 0.076 0.000 0.745 8 L CB -0.247 41.844 42.059 0.053 0.000 0.898 8 L HN 0.089 nan 8.230 nan 0.000 0.433 9 c N 0.042 118.661 118.600 0.032 0.000 2.413 9 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 9 c C 2.993 177.115 174.090 0.053 0.000 1.265 9 c CA 0.834 57.162 56.329 -0.002 0.000 1.752 9 c CB -1.089 41.368 42.510 -0.089 0.000 1.998 9 c HN 0.687 nan 8.230 nan 0.000 0.489 10 A N -0.392 122.436 122.820 0.013 0.000 2.172 10 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 10 A C 1.930 179.483 177.584 -0.052 0.000 1.154 10 A CA 1.255 53.276 52.037 -0.026 0.000 0.701 10 A CB -0.542 18.434 19.000 -0.041 0.000 0.789 10 A HN 0.797 nan 8.150 nan 0.000 0.465 11 E N -1.682 118.499 120.200 -0.032 0.000 2.482 11 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 11 E C -0.788 175.557 176.600 -0.426 0.000 1.047 11 E CA 0.242 56.505 56.400 -0.229 0.000 0.869 11 E CB 0.023 29.541 29.700 -0.303 0.000 0.836 11 E HN 0.770 nan 8.360 nan 0.000 0.520 12 Y N -0.512 119.779 120.300 -0.016 0.000 2.485 12 Y HA 0.281 4.833 4.550 0.004 0.000 0.345 12 Y C 0.143 176.064 175.900 0.035 0.000 0.998 12 Y CA -1.109 57.047 58.100 0.094 0.000 1.059 12 Y CB 1.010 39.558 38.460 0.146 0.000 1.234 12 Y HN -0.090 nan 8.280 nan 0.000 0.461 13 H N 0.288 119.507 119.070 0.248 0.000 2.607 13 H HA 0.225 4.780 4.556 -0.002 0.000 0.367 13 H C 0.047 175.530 175.328 0.258 0.000 1.181 13 H CA 0.003 56.161 56.048 0.184 0.000 1.402 13 H CB 0.261 30.102 29.762 0.132 0.000 1.474 13 H HN 0.680 nan 8.280 nan 0.000 0.596 14 N N -1.354 117.519 118.700 0.288 0.000 2.741 14 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 14 N C -0.934 174.686 175.510 0.183 0.000 1.115 14 N CA 0.856 54.053 53.050 0.245 0.000 0.724 14 N CB -0.879 37.803 38.487 0.325 0.000 1.090 14 N HN 0.775 nan 8.380 nan 0.000 0.558 15 T N -2.229 112.356 114.554 0.052 0.000 2.932 15 T HA 0.662 5.011 4.350 -0.000 0.000 0.289 15 T C -0.492 174.145 174.700 -0.106 0.000 1.039 15 T CA -0.831 61.204 62.100 -0.109 0.000 1.024 15 T CB 2.683 71.416 68.868 -0.225 0.000 1.090 15 T HN 0.276 nan 8.240 nan 0.000 0.496 16 Q N 0.741 120.453 119.800 -0.147 0.000 2.482 16 Q HA 0.565 4.904 4.340 -0.000 0.000 0.286 16 Q C -1.618 174.285 176.000 -0.162 0.000 1.007 16 Q CA -1.227 54.484 55.803 -0.154 0.000 0.801 16 Q CB 1.591 30.218 28.738 -0.186 0.000 1.455 16 Q HN 0.561 nan 8.270 nan 0.000 0.398 17 I N 2.384 122.854 120.570 -0.166 0.000 2.365 17 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 17 I C -0.170 175.822 176.117 -0.209 0.000 1.004 17 I CA -0.311 60.905 61.300 -0.139 0.000 1.311 17 I CB 0.808 38.746 38.000 -0.103 0.000 1.401 17 I HN 0.638 nan 8.210 nan 0.000 0.491 18 H N 4.509 123.543 119.070 -0.060 0.000 2.476 18 H HA 0.316 4.871 4.556 -0.000 0.000 0.328 18 H C -0.426 174.828 175.328 -0.123 0.000 1.073 18 H CA -0.340 55.678 56.048 -0.050 0.000 1.229 18 H CB 1.666 31.415 29.762 -0.021 0.000 1.432 18 H HN 0.409 nan 8.280 nan 0.000 0.477 19 T N 5.274 119.829 114.554 0.000 0.000 2.743 19 T HA 0.229 4.579 4.350 -0.000 0.000 0.292 19 T C 1.522 176.172 174.700 -0.083 0.000 0.972 19 T CA -0.428 61.641 62.100 -0.052 0.000 0.967 19 T CB 0.792 69.636 68.868 -0.040 0.000 0.926 19 T HN 0.422 nan 8.240 nan 0.000 0.459 20 L N 2.252 123.377 121.223 -0.163 0.000 2.445 20 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 20 L C 0.800 177.604 176.870 -0.111 0.000 1.053 20 L CA -0.235 54.462 54.840 -0.239 0.000 0.841 20 L CB -0.073 41.625 42.059 -0.601 0.000 1.074 20 L HN 0.544 nan 8.230 nan 0.000 0.479 21 N N 2.105 120.763 118.700 -0.069 0.000 2.699 21 N HA -0.214 4.526 4.740 -0.000 0.000 0.256 21 N C -0.742 174.786 175.510 0.030 0.000 0.993 21 N CA 1.146 54.190 53.050 -0.011 0.000 0.759 21 N CB -0.968 37.513 38.487 -0.009 0.000 0.906 21 N HN 0.417 nan 8.380 nan 0.000 0.541 22 D N -0.558 119.887 120.400 0.074 0.000 2.623 22 D HA 0.235 4.874 4.640 -0.000 0.000 0.241 22 D C -0.670 175.807 176.300 0.293 0.000 1.241 22 D CA -0.689 53.413 54.000 0.169 0.000 0.788 22 D CB 1.116 42.037 40.800 0.201 0.000 1.413 22 D HN 0.195 nan 8.370 nan 0.000 0.429 23 K N 1.159 121.705 120.400 0.244 0.000 2.219 23 K HA 0.400 4.720 4.320 -0.000 0.000 0.258 23 K C 0.130 176.880 176.600 0.249 0.000 1.008 23 K CA -0.479 55.936 56.287 0.213 0.000 0.928 23 K CB 0.702 33.260 32.500 0.097 0.000 0.983 23 K HN 0.374 nan 8.250 nan 0.000 0.484 24 I N 2.472 123.087 120.570 0.076 0.000 2.556 24 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 24 I C 0.853 177.027 176.117 0.095 0.000 1.114 24 I CA -0.188 60.993 61.300 -0.197 0.000 1.418 24 I CB 0.265 38.225 38.000 -0.068 0.000 1.394 24 I HN 0.692 nan 8.210 nan 0.000 0.552 25 F N 5.362 125.252 119.950 -0.100 0.000 2.219 25 F HA 0.013 4.540 4.527 -0.001 0.000 0.294 25 F C 1.227 177.104 175.800 0.130 0.000 1.086 25 F CA 0.477 58.513 58.000 0.060 0.000 1.330 25 F CB 0.321 39.340 39.000 0.032 0.000 1.047 25 F HN 0.518 nan 8.300 nan 0.000 0.495 26 S N -1.340 114.335 115.700 -0.042 0.000 2.564 26 S HA 0.436 4.906 4.470 -0.000 0.000 0.274 26 S C -1.613 172.789 174.600 -0.330 0.000 1.124 26 S CA -0.592 57.447 58.200 -0.269 0.000 0.869 26 S CB 1.715 64.827 63.200 -0.147 0.000 1.105 26 S HN 0.223 nan 8.310 nan 0.000 0.472 27 Y N 1.104 120.981 120.300 -0.705 0.000 2.361 27 Y HA 0.648 5.197 4.550 -0.001 0.000 0.337 27 Y C -0.953 174.740 175.900 -0.345 0.000 0.965 27 Y CA -0.116 57.660 58.100 -0.539 0.000 1.091 27 Y CB 2.109 40.116 38.460 -0.755 0.000 1.182 27 Y HN 0.887 nan 8.280 nan 0.000 0.450 28 T N 6.410 120.469 114.554 -0.825 0.000 2.876 28 T HA 0.452 4.802 4.350 -0.000 0.000 0.289 28 T C -1.412 172.871 174.700 -0.696 0.000 1.014 28 T CA -0.856 60.909 62.100 -0.558 0.000 0.986 28 T CB 1.498 70.181 68.868 -0.309 0.000 1.021 28 T HN 0.722 nan 8.240 nan 0.000 0.458 29 E N 0.595 120.563 120.200 -0.388 0.000 2.356 29 E HA 0.687 5.037 4.350 -0.000 0.000 0.275 29 E C -1.382 175.156 176.600 -0.104 0.000 0.904 29 E CA -0.887 55.373 56.400 -0.234 0.000 0.757 29 E CB 2.030 31.665 29.700 -0.110 0.000 1.232 29 E HN 0.433 nan 8.360 nan 0.000 0.442 30 S N 2.225 117.882 115.700 -0.072 0.000 2.536 30 S HA 0.411 4.880 4.470 -0.000 0.000 0.287 30 S C -0.123 174.463 174.600 -0.022 0.000 1.101 30 S CA -0.808 57.366 58.200 -0.044 0.000 0.950 30 S CB 1.041 64.212 63.200 -0.048 0.000 1.056 30 S HN 0.652 nan 8.310 nan 0.000 0.481 31 L N 2.705 123.920 121.223 -0.014 0.000 2.808 31 L HA 0.726 5.066 4.340 -0.000 0.000 0.246 31 L C 0.751 177.617 176.870 -0.007 0.000 1.153 31 L CA -0.214 54.622 54.840 -0.006 0.000 0.956 31 L CB -0.522 41.536 42.059 -0.001 0.000 1.270 31 L HN 0.574 nan 8.230 nan 0.000 0.528 32 A N 0.924 123.738 122.820 -0.011 0.000 2.498 32 A HA 0.546 4.865 4.320 -0.000 0.000 0.239 32 A C 0.973 178.553 177.584 -0.007 0.000 1.068 32 A CA 0.245 52.276 52.037 -0.009 0.000 0.766 32 A CB -0.368 18.624 19.000 -0.013 0.000 1.003 32 A HN 0.449 nan 8.150 nan 0.000 0.497 33 G N 1.057 109.854 108.800 -0.005 0.000 2.340 33 G HA2 0.404 4.364 3.960 -0.000 0.000 0.245 33 G HA3 0.404 4.364 3.960 -0.000 0.000 0.245 33 G C 0.509 175.408 174.900 -0.003 0.000 1.294 33 G CA 0.094 45.193 45.100 -0.003 0.000 0.896 33 G HN 0.937 nan 8.290 nan 0.000 0.522 34 K N 0.610 121.010 120.400 -0.000 0.000 3.547 34 K HA -0.145 4.175 4.320 -0.000 0.000 0.309 34 K C 0.643 177.243 176.600 0.001 0.000 1.324 34 K CA 1.085 57.373 56.287 0.001 0.000 0.988 34 K CB -0.953 31.547 32.500 0.000 0.000 1.261 34 K HN 0.608 nan 8.250 nan 0.000 0.444 35 R N 0.963 121.462 120.500 -0.003 0.000 2.734 35 R HA 0.134 4.474 4.340 -0.000 0.000 0.395 35 R C -0.741 175.554 176.300 -0.009 0.000 1.096 35 R CA -0.251 55.845 56.100 -0.006 0.000 1.071 35 R CB 0.458 30.750 30.300 -0.012 0.000 1.348 35 R HN 0.151 nan 8.270 nan 0.000 0.600 36 E N 2.472 122.669 120.200 -0.004 0.000 1.814 36 E HA 0.185 4.534 4.350 -0.000 0.000 0.264 36 E C 0.570 177.167 176.600 -0.005 0.000 1.179 36 E CA 0.133 56.530 56.400 -0.005 0.000 0.972 36 E CB 0.326 30.025 29.700 -0.001 0.000 1.077 36 E HN 0.301 nan 8.360 nan 0.000 0.417 37 M N -0.628 118.963 119.600 -0.015 0.000 2.813 37 M HA 0.868 5.347 4.480 -0.000 0.000 0.270 37 M C -1.529 174.739 176.300 -0.052 0.000 1.267 37 M CA -1.263 54.027 55.300 -0.016 0.000 0.822 37 M CB 1.857 34.451 32.600 -0.009 0.000 1.671 37 M HN 0.149 nan 8.290 nan 0.000 0.468 38 A N 1.324 124.110 122.820 -0.058 0.000 2.413 38 A HA 0.937 5.257 4.320 -0.000 0.000 0.307 38 A C -1.310 176.194 177.584 -0.132 0.000 1.087 38 A CA -0.823 51.116 52.037 -0.163 0.000 0.750 38 A CB 1.458 20.383 19.000 -0.126 0.000 1.296 38 A HN 0.829 nan 8.150 nan 0.000 0.423 39 I N 2.216 122.646 120.570 -0.233 0.000 2.533 39 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 39 I C -0.615 175.397 176.117 -0.175 0.000 1.056 39 I CA -0.485 60.734 61.300 -0.135 0.000 1.057 39 I CB 1.904 39.832 38.000 -0.121 0.000 1.240 39 I HN 0.715 nan 8.210 nan 0.000 0.423 40 I N 2.319 122.872 120.570 -0.029 0.000 2.740 40 I HA 0.839 5.009 4.170 -0.000 0.000 0.303 40 I C -0.241 175.895 176.117 0.032 0.000 1.044 40 I CA -0.370 60.913 61.300 -0.029 0.000 1.064 40 I CB 2.334 40.342 38.000 0.012 0.000 1.249 40 I HN 0.592 nan 8.210 nan 0.000 0.433 41 T N 0.709 115.240 114.554 -0.037 0.000 2.916 41 T HA 0.689 5.038 4.350 -0.000 0.000 0.292 41 T C -0.816 173.826 174.700 -0.096 0.000 1.055 41 T CA -0.531 61.602 62.100 0.055 0.000 1.009 41 T CB 1.661 70.595 68.868 0.110 0.000 1.118 41 T HN 0.466 nan 8.240 nan 0.000 0.497 42 F N 0.435 120.514 119.950 0.216 0.000 2.509 42 F HA 0.615 5.141 4.527 -0.000 0.000 0.334 42 F C 1.791 177.615 175.800 0.039 0.000 1.060 42 F CA -1.303 56.816 58.000 0.198 0.000 0.997 42 F CB 1.662 40.767 39.000 0.175 0.000 1.271 42 F HN 0.690 nan 8.300 nan 0.000 0.488 43 K N 1.221 121.707 120.400 0.143 0.000 2.113 43 K HA -0.240 4.079 4.320 -0.000 0.000 0.208 43 K C 1.240 177.689 176.600 -0.252 0.000 1.047 43 K CA 2.401 58.515 56.287 -0.288 0.000 0.928 43 K CB -0.370 32.067 32.500 -0.104 0.000 0.716 43 K HN 0.717 nan 8.250 nan 0.000 0.446 44 N N -1.631 117.039 118.700 -0.050 0.000 2.520 44 N HA 0.024 4.764 4.740 -0.000 0.000 0.185 44 N C 1.184 176.663 175.510 -0.051 0.000 1.068 44 N CA 0.973 53.998 53.050 -0.042 0.000 0.911 44 N CB 0.298 38.794 38.487 0.016 0.000 0.961 44 N HN 0.356 nan 8.380 nan 0.000 0.446 45 G N -1.075 107.702 108.800 -0.039 0.000 2.284 45 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.201 45 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.201 45 G C 0.243 175.121 174.900 -0.037 0.000 0.998 45 G CA -0.229 44.843 45.100 -0.047 0.000 0.651 45 G HN 0.702 nan 8.290 nan 0.000 0.489 46 A N 0.774 123.592 122.820 -0.003 0.000 2.567 46 A HA 0.542 4.862 4.320 -0.000 0.000 0.240 46 A C 0.585 178.058 177.584 -0.185 0.000 1.053 46 A CA 1.756 53.715 52.037 -0.131 0.000 0.755 46 A CB 0.090 19.076 19.000 -0.023 0.000 0.978 46 A HN 0.887 nan 8.150 nan 0.000 0.507 47 T N 2.444 116.654 114.554 -0.573 0.000 2.841 47 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 47 T C -0.914 173.285 174.700 -0.835 0.000 1.000 47 T CA 0.022 61.862 62.100 -0.433 0.000 0.977 47 T CB 0.655 69.373 68.868 -0.251 0.000 0.979 47 T HN 0.397 nan 8.240 nan 0.000 0.446 48 F N 1.405 121.372 119.950 0.028 0.000 2.599 48 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 48 F C -0.005 175.824 175.800 0.048 0.000 1.076 48 F CA -1.148 56.886 58.000 0.057 0.000 0.937 48 F CB 2.083 41.148 39.000 0.108 0.000 1.282 48 F HN 0.487 nan 8.300 nan 0.000 0.460 49 Q N 0.348 120.299 119.800 0.252 0.000 2.387 49 Q HA 0.821 5.161 4.340 -0.000 0.000 0.273 49 Q C -1.862 174.245 176.000 0.179 0.000 1.089 49 Q CA -1.143 54.753 55.803 0.154 0.000 0.824 49 Q CB 2.527 31.328 28.738 0.105 0.000 1.367 49 Q HN 0.441 nan 8.270 nan 0.000 0.443 50 V N 2.264 122.251 119.914 0.120 0.000 2.364 50 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 50 V C 0.019 176.171 176.094 0.096 0.000 1.036 50 V CA -0.487 61.885 62.300 0.120 0.000 0.880 50 V CB 0.751 32.627 31.823 0.089 0.000 0.991 50 V HN 0.777 nan 8.190 nan 0.000 0.460 51 E N 2.658 122.937 120.200 0.132 0.000 2.418 51 E HA 0.172 4.521 4.350 -0.000 0.000 0.261 51 E C -0.294 176.355 176.600 0.082 0.000 1.070 51 E CA -0.412 56.060 56.400 0.120 0.000 0.931 51 E CB 1.093 30.900 29.700 0.179 0.000 0.954 51 E HN 0.479 nan 8.360 nan 0.000 0.439 52 V N 4.275 124.231 119.914 0.070 0.000 2.694 52 V HA -0.029 4.090 4.120 -0.000 0.000 0.306 52 V C -1.989 174.161 176.094 0.093 0.000 1.054 52 V CA -0.932 61.400 62.300 0.052 0.000 1.161 52 V CB -0.061 31.786 31.823 0.040 0.000 0.916 52 V HN 0.617 nan 8.190 nan 0.000 0.490 53 P HA 0.322 nan 4.420 nan 0.000 0.264 53 P C 0.197 177.603 177.300 0.176 0.000 1.193 53 P CA 0.571 63.703 63.100 0.053 0.000 0.763 53 P CB 0.615 32.296 31.700 -0.032 0.000 0.810 54 G N 0.398 109.414 108.800 0.360 0.000 2.827 54 G HA2 0.371 4.330 3.960 -0.000 0.000 0.296 54 G HA3 0.371 4.330 3.960 -0.000 0.000 0.296 54 G C 0.692 175.622 174.900 0.050 0.000 1.362 54 G CA -0.299 44.873 45.100 0.120 0.000 0.809 54 G HN 0.320 nan 8.290 nan 0.000 0.522 55 S N -0.416 115.268 115.700 -0.027 0.000 2.474 55 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 55 S C 1.899 176.445 174.600 -0.090 0.000 0.997 55 S CA 1.690 59.866 58.200 -0.040 0.000 0.949 55 S CB -0.111 63.066 63.200 -0.039 0.000 0.766 55 S HN 0.701 nan 8.310 nan 0.000 0.517 56 Q N 1.418 121.095 119.800 -0.204 0.000 2.311 56 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 56 Q C -0.302 175.523 176.000 -0.291 0.000 0.954 56 Q CA 0.781 56.414 55.803 -0.283 0.000 0.885 56 Q CB -0.814 27.679 28.738 -0.408 0.000 0.963 56 Q HN 0.728 nan 8.270 nan 0.000 0.471 57 H N 1.681 120.704 119.070 -0.078 0.000 2.610 57 H HA 0.366 4.921 4.556 -0.001 0.000 0.336 57 H C 0.414 175.729 175.328 -0.021 0.000 1.087 57 H CA -0.472 55.543 56.048 -0.056 0.000 1.405 57 H CB 0.966 30.701 29.762 -0.045 0.000 1.460 57 H HN 0.299 nan 8.280 nan 0.000 0.538 58 I N -0.889 119.759 120.570 0.130 0.000 2.834 58 I HA 0.193 4.363 4.170 -0.000 0.000 0.305 58 I C 0.880 177.045 176.117 0.080 0.000 1.008 58 I CA -0.586 60.765 61.300 0.085 0.000 1.273 58 I CB 1.195 39.240 38.000 0.076 0.000 1.432 58 I HN 0.540 nan 8.210 nan 0.000 0.557 59 D N 1.696 122.129 120.400 0.055 0.000 2.149 59 D HA -0.211 4.428 4.640 -0.000 0.000 0.198 59 D C 2.079 178.401 176.300 0.037 0.000 0.990 59 D CA 2.098 56.122 54.000 0.041 0.000 0.839 59 D CB 0.183 41.001 40.800 0.031 0.000 0.948 59 D HN 0.768 nan 8.370 nan 0.000 0.460 60 S N -0.735 114.992 115.700 0.046 0.000 2.442 60 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 60 S C 1.810 176.436 174.600 0.042 0.000 1.007 60 S CA 0.646 58.872 58.200 0.043 0.000 0.965 60 S CB -0.399 62.833 63.200 0.053 0.000 0.773 60 S HN 0.388 nan 8.310 nan 0.000 0.504 61 Q N 0.540 120.369 119.800 0.049 0.000 2.311 61 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 61 Q C 1.753 177.735 176.000 -0.029 0.000 0.954 61 Q CA 0.535 56.357 55.803 0.031 0.000 0.885 61 Q CB -0.020 28.757 28.738 0.066 0.000 0.963 61 Q HN 0.403 nan 8.270 nan 0.000 0.471 62 K N 1.279 121.663 120.400 -0.027 0.000 2.026 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 62 K C 1.763 178.344 176.600 -0.033 0.000 1.048 62 K CA 1.265 57.522 56.287 -0.050 0.000 0.929 62 K CB -0.162 32.323 32.500 -0.024 0.000 0.713 62 K HN 0.167 nan 8.250 nan 0.000 0.439 63 K N 0.436 120.831 120.400 -0.010 0.000 2.148 63 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 63 K C 2.132 178.732 176.600 -0.000 0.000 1.050 63 K CA 1.005 57.291 56.287 -0.002 0.000 0.942 63 K CB -0.067 32.437 32.500 0.006 0.000 0.724 63 K HN 0.117 nan 8.250 nan 0.000 0.446 64 A N 1.201 124.022 122.820 0.002 0.000 1.968 64 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 64 A C 2.019 179.605 177.584 0.004 0.000 1.169 64 A CA 0.979 53.022 52.037 0.011 0.000 0.638 64 A CB -0.406 18.610 19.000 0.026 0.000 0.812 64 A HN 0.145 nan 8.150 nan 0.000 0.446 65 I N -0.251 120.304 120.570 -0.025 0.000 2.226 65 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 65 I C 2.376 178.487 176.117 -0.009 0.000 1.100 65 I CA 1.151 62.429 61.300 -0.037 0.000 1.374 65 I CB -0.258 37.665 38.000 -0.128 0.000 1.057 65 I HN 0.263 nan 8.210 nan 0.000 0.413 66 E N 0.564 120.757 120.200 -0.011 0.000 2.077 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 66 E C 2.137 178.747 176.600 0.017 0.000 0.989 66 E CA 1.040 57.443 56.400 0.005 0.000 0.800 66 E CB -0.449 29.252 29.700 0.001 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.213 120.722 120.500 0.014 0.000 2.081 67 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 67 R C 2.322 178.638 176.300 0.026 0.000 1.131 67 R CA 1.661 57.772 56.100 0.017 0.000 0.960 67 R CB -0.202 30.107 30.300 0.015 0.000 0.856 67 R HN 0.072 nan 8.270 nan 0.000 0.436 68 M N 1.269 120.888 119.600 0.033 0.000 2.117 68 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 68 M C 1.645 177.987 176.300 0.069 0.000 1.065 68 M CA 1.856 57.184 55.300 0.048 0.000 1.114 68 M CB -0.016 32.617 32.600 0.054 0.000 1.361 68 M HN 0.023 nan 8.290 nan 0.000 0.408 69 K N -0.210 120.235 120.400 0.075 0.000 2.097 69 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 69 K C 1.586 178.242 176.600 0.094 0.000 1.049 69 K CA 1.451 57.810 56.287 0.120 0.000 0.933 69 K CB -0.364 32.203 32.500 0.112 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.246 120.674 120.400 0.046 0.000 2.117 70 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 70 D C 1.864 178.160 176.300 -0.006 0.000 0.987 70 D CA 1.370 55.376 54.000 0.010 0.000 0.829 70 D CB -0.457 40.347 40.800 0.006 0.000 0.961 70 D HN 0.118 nan 8.370 nan 0.000 0.460 71 T N 1.188 115.751 114.554 0.015 0.000 2.746 71 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 71 T C 2.219 176.929 174.700 0.017 0.000 1.039 71 T CA 0.557 62.664 62.100 0.013 0.000 1.142 71 T CB -0.246 68.637 68.868 0.025 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.494 121.749 121.223 0.053 0.000 2.046 72 L HA -0.063 4.276 4.340 -0.000 0.000 0.208 72 L C 2.855 179.692 176.870 -0.055 0.000 1.077 72 L CA 1.348 56.241 54.840 0.089 0.000 0.747 72 L CB -0.546 41.650 42.059 0.228 0.000 0.896 72 L HN 0.171 nan 8.230 nan 0.000 0.432 73 R N 0.481 120.825 120.500 -0.261 0.000 2.080 73 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 73 R C 2.317 178.473 176.300 -0.240 0.000 1.137 73 R CA 1.866 57.598 56.100 -0.613 0.000 0.943 73 R CB -0.291 29.680 30.300 -0.549 0.000 0.846 73 R HN 0.197 nan 8.270 nan 0.000 0.431 74 I N 0.977 121.470 120.570 -0.129 0.000 2.439 74 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 74 I C 2.056 178.140 176.117 -0.056 0.000 1.139 74 I CA 1.329 62.582 61.300 -0.078 0.000 1.438 74 I CB -0.272 37.695 38.000 -0.054 0.000 1.085 74 I HN 0.301 nan 8.210 nan 0.000 0.427 75 A N -0.187 122.617 122.820 -0.028 0.000 1.877 75 A HA -0.305 4.015 4.320 -0.000 0.000 0.216 75 A C 2.392 179.968 177.584 -0.013 0.000 1.186 75 A CA 2.060 54.096 52.037 -0.003 0.000 0.620 75 A CB -1.424 17.599 19.000 0.038 0.000 0.822 75 A HN 0.590 nan 8.150 nan 0.000 0.443 76 Y N 0.600 120.838 120.300 -0.102 0.000 2.097 76 Y HA -0.207 4.342 4.550 -0.001 0.000 0.282 76 Y C 1.938 177.776 175.900 -0.103 0.000 1.152 76 Y CA 2.102 60.138 58.100 -0.107 0.000 1.136 76 Y CB -0.412 37.962 38.460 -0.142 0.000 0.975 76 Y HN 0.207 nan 8.280 nan 0.000 0.498 77 L N -0.388 120.698 121.223 -0.228 0.000 2.201 77 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 77 L C 2.184 178.915 176.870 -0.232 0.000 1.105 77 L CA 1.699 56.380 54.840 -0.265 0.000 0.775 77 L CB -0.735 41.263 42.059 -0.101 0.000 0.913 77 L HN 0.418 nan 8.230 nan 0.000 0.440 78 T N -4.723 109.729 114.554 -0.169 0.000 3.086 78 T HA 0.085 4.435 4.350 -0.000 0.000 0.250 78 T C 0.635 175.263 174.700 -0.120 0.000 1.074 78 T CA -0.207 61.822 62.100 -0.119 0.000 0.988 78 T CB 0.013 68.837 68.868 -0.072 0.000 0.988 78 T HN 0.355 nan 8.240 nan 0.000 0.530 79 E N 0.390 120.487 120.200 -0.172 0.000 2.586 79 E HA -0.172 4.178 4.350 -0.000 0.000 0.259 79 E C 0.227 176.800 176.600 -0.046 0.000 1.107 79 E CA 0.051 56.375 56.400 -0.128 0.000 0.754 79 E CB -2.077 27.553 29.700 -0.116 0.000 1.335 79 E HN 0.842 nan 8.360 nan 0.000 0.411 80 A N 1.536 124.338 122.820 -0.030 0.000 2.488 80 A HA 0.157 4.477 4.320 -0.000 0.000 0.249 80 A C 0.500 178.111 177.584 0.046 0.000 1.083 80 A CA 0.179 52.220 52.037 0.006 0.000 0.768 80 A CB 0.455 19.458 19.000 0.006 0.000 1.017 80 A HN 0.237 nan 8.150 nan 0.000 0.496 81 K N 2.854 123.283 120.400 0.048 0.000 2.383 81 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 81 K C -0.745 175.903 176.600 0.080 0.000 1.051 81 K CA -0.231 56.101 56.287 0.074 0.000 0.974 81 K CB 0.259 32.789 32.500 0.049 0.000 0.968 81 K HN 0.429 nan 8.250 nan 0.000 0.475 82 V N 5.316 125.310 119.914 0.133 0.000 2.432 82 V HA 0.005 4.125 4.120 -0.000 0.000 0.271 82 V C 1.381 177.491 176.094 0.027 0.000 1.046 82 V CA -0.091 62.275 62.300 0.110 0.000 0.945 82 V CB 1.088 33.052 31.823 0.236 0.000 0.992 82 V HN 0.961 nan 8.190 nan 0.000 0.471 83 E N 4.639 124.838 120.200 -0.002 0.000 2.011 83 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 83 E C 0.330 176.891 176.600 -0.065 0.000 0.980 83 E CA 0.842 57.225 56.400 -0.028 0.000 0.814 83 E CB 0.389 30.077 29.700 -0.020 0.000 0.775 83 E HN 0.646 nan 8.360 nan 0.000 0.454 84 K N 0.045 120.404 120.400 -0.069 0.000 2.435 84 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 84 K C -1.129 175.402 176.600 -0.115 0.000 0.954 84 K CA -0.578 55.654 56.287 -0.092 0.000 0.820 84 K CB 2.289 34.748 32.500 -0.069 0.000 1.292 84 K HN 0.027 nan 8.250 nan 0.000 0.436 85 L N 1.237 122.368 121.223 -0.154 0.000 2.346 85 L HA 0.467 4.807 4.340 -0.000 0.000 0.276 85 L C -0.631 176.169 176.870 -0.117 0.000 1.006 85 L CA -1.058 53.675 54.840 -0.178 0.000 0.817 85 L CB 1.871 43.703 42.059 -0.378 0.000 1.272 85 L HN 0.674 nan 8.230 nan 0.000 0.421 86 c N 4.988 123.503 118.600 -0.143 0.000 2.307 86 c HA 0.756 5.326 4.570 -0.000 0.000 0.340 86 c C 0.136 174.088 174.090 -0.231 0.000 1.275 86 c CA -0.403 55.813 56.329 -0.188 0.000 1.811 86 c CB 0.010 42.370 42.510 -0.250 0.000 2.372 86 c HN 0.624 nan 8.230 nan 0.000 0.531 87 V N 4.669 124.476 119.914 -0.178 0.000 2.962 87 V HA 0.685 4.804 4.120 -0.000 0.000 0.313 87 V C -0.880 175.097 176.094 -0.194 0.000 1.099 87 V CA -0.895 61.354 62.300 -0.085 0.000 0.971 87 V CB 1.674 33.665 31.823 0.279 0.000 1.028 87 V HN 0.925 nan 8.190 nan 0.000 0.430 88 W N 3.562 124.890 121.300 0.046 0.000 2.322 88 W HA 0.341 4.999 4.660 -0.002 0.000 0.307 88 W C 0.495 176.970 176.519 -0.073 0.000 1.220 88 W CA -0.083 57.263 57.345 0.002 0.000 1.210 88 W CB 1.345 30.820 29.460 0.026 0.000 1.223 88 W HN 1.017 nan 8.180 nan 0.000 0.511 89 N N 1.232 119.926 118.700 -0.009 0.000 2.235 89 N HA -0.141 4.599 4.740 -0.000 0.000 0.209 89 N C 0.391 175.895 175.510 -0.009 0.000 1.122 89 N CA 0.024 52.871 53.050 -0.339 0.000 0.845 89 N CB -0.512 37.701 38.487 -0.458 0.000 1.004 89 N HN 0.273 nan 8.380 nan 0.000 0.499 90 N N 0.224 118.989 118.700 0.108 0.000 2.314 90 N HA 0.026 4.766 4.740 -0.000 0.000 0.200 90 N C -0.511 175.065 175.510 0.110 0.000 1.135 90 N CA 0.100 53.212 53.050 0.103 0.000 0.835 90 N CB 0.308 38.846 38.487 0.084 0.000 0.989 90 N HN -0.009 nan 8.380 nan 0.000 0.478 91 K N -0.165 120.336 120.400 0.169 0.000 2.435 91 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 91 K C -0.937 175.796 176.600 0.222 0.000 0.954 91 K CA -0.404 55.979 56.287 0.159 0.000 0.820 91 K CB 2.019 34.613 32.500 0.157 0.000 1.292 91 K HN -0.105 nan 8.250 nan 0.000 0.436 92 T N 2.857 117.490 114.554 0.132 0.000 2.841 92 T HA 0.425 4.775 4.350 -0.000 0.000 0.285 92 T C -2.401 172.321 174.700 0.037 0.000 0.991 92 T CA -1.283 60.864 62.100 0.079 0.000 0.966 92 T CB 1.674 70.565 68.868 0.037 0.000 0.962 92 T HN 0.257 nan 8.240 nan 0.000 0.438 93 P HA 0.101 nan 4.420 nan 0.000 0.269 93 P C -0.071 177.305 177.300 0.126 0.000 1.211 93 P CA -0.218 62.859 63.100 -0.038 0.000 0.781 93 P CB 0.242 31.903 31.700 -0.066 0.000 0.877 94 H N -0.398 118.703 119.070 0.052 0.000 2.972 94 H HA 0.246 4.802 4.556 0.000 0.000 0.343 94 H C 0.265 175.774 175.328 0.302 0.000 1.054 94 H CA -0.620 55.554 56.048 0.211 0.000 1.412 94 H CB 0.422 30.367 29.762 0.306 0.000 1.385 94 H HN 0.436 nan 8.280 nan 0.000 0.600 95 A N 4.526 127.625 122.820 0.465 0.000 2.274 95 A HA 0.314 4.634 4.320 -0.000 0.000 0.309 95 A C 0.131 177.986 177.584 0.453 0.000 1.226 95 A CA -0.676 51.624 52.037 0.437 0.000 0.853 95 A CB 0.137 19.401 19.000 0.439 0.000 1.146 95 A HN 0.653 nan 8.150 nan 0.000 0.518 96 I N 2.568 123.338 120.570 0.333 0.000 2.533 96 I HA 0.125 4.294 4.170 -0.000 0.000 0.284 96 I C 1.346 177.553 176.117 0.151 0.000 1.109 96 I CA 0.174 61.577 61.300 0.172 0.000 1.412 96 I CB 1.359 39.434 38.000 0.124 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.492 128.194 122.820 -0.196 0.000 1.993 97 A HA 0.685 5.005 4.320 -0.000 0.000 0.207 97 A C 0.849 178.298 177.584 -0.225 0.000 1.224 97 A CA 0.796 52.569 52.037 -0.440 0.000 0.749 97 A CB 0.248 18.453 19.000 -1.326 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.180 121.525 122.820 -0.192 0.000 2.612 98 A HA 0.691 5.010 4.320 -0.000 0.000 0.293 98 A C -1.344 176.187 177.584 -0.089 0.000 1.075 98 A CA -0.261 51.707 52.037 -0.115 0.000 0.680 98 A CB 0.720 19.644 19.000 -0.126 0.000 1.279 98 A HN 0.670 nan 8.150 nan 0.000 0.411 99 I N 0.938 121.477 120.570 -0.052 0.000 2.686 99 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 99 I C -0.364 175.737 176.117 -0.027 0.000 1.114 99 I CA -0.322 60.956 61.300 -0.038 0.000 1.038 99 I CB 2.266 40.263 38.000 -0.006 0.000 1.238 99 I HN 0.880 nan 8.210 nan 0.000 0.420 100 S N 7.198 122.881 115.700 -0.028 0.000 2.513 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.299 100 S C -0.825 173.772 174.600 -0.004 0.000 1.087 100 S CA -0.880 57.309 58.200 -0.017 0.000 1.012 100 S CB 1.877 65.063 63.200 -0.025 0.000 1.044 100 S HN 0.613 nan 8.310 nan 0.000 0.485 101 M N 2.385 121.987 119.600 0.003 0.000 2.321 101 M HA 0.761 5.241 4.480 -0.000 0.000 0.315 101 M C -0.590 175.714 176.300 0.006 0.000 1.052 101 M CA -0.505 54.802 55.300 0.013 0.000 0.936 101 M CB 2.226 34.837 32.600 0.018 0.000 1.639 101 M HN 1.013 nan 8.290 nan 0.000 0.433 102 A N 3.012 125.836 122.820 0.008 0.000 2.589 102 A HA 0.558 4.877 4.320 -0.000 0.000 0.296 102 A C -1.592 175.997 177.584 0.008 0.000 1.062 102 A CA -0.829 51.211 52.037 0.004 0.000 0.686 102 A CB 1.534 20.534 19.000 -0.001 0.000 1.282 102 A HN 0.920 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667