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 1ejf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQPASAKWYD RRDYVFIEFC VEDSKDVNVN FEKSKLTFSC LGGSDNFKHL DATA SEQUENCE NEIDLFHCID PNDSKHKRTD RSILCCLRKG ESGQSWPRLT KERAKLNWLS DATA SEQUENCE VDFNNWKDWE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.171 176.300 -0.215 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.339 0.000 0.988 1 M CB 0.000 32.429 32.600 -0.285 0.000 1.302 2 Q N -0.963 118.720 119.800 -0.195 0.000 2.435 2 Q HA 0.774 5.115 4.340 0.003 0.000 0.282 2 Q C -3.260 172.777 176.000 0.061 0.000 1.020 2 Q CA -1.944 53.848 55.803 -0.018 0.000 0.820 2 Q CB 2.578 31.375 28.738 0.097 0.000 1.436 2 Q HN 0.405 nan 8.270 nan 0.000 0.395 3 P HA 0.098 nan 4.420 nan 0.000 0.268 3 P C -0.894 176.381 177.300 -0.042 0.000 1.205 3 P CA 0.240 63.164 63.100 -0.294 0.000 0.771 3 P CB 0.605 31.723 31.700 -0.971 0.000 0.858 4 A N 3.104 125.863 122.820 -0.101 0.000 2.407 4 A HA 0.406 4.728 4.320 0.003 0.000 0.248 4 A C 0.639 178.252 177.584 0.048 0.000 1.082 4 A CA -0.145 51.784 52.037 -0.180 0.000 0.785 4 A CB -0.310 18.504 19.000 -0.309 0.000 1.020 4 A HN 0.609 nan 8.150 nan 0.000 0.489 5 S N 0.958 116.737 115.700 0.131 0.000 2.572 5 S HA 0.561 5.033 4.470 0.003 0.000 0.279 5 S C 0.002 174.738 174.600 0.227 0.000 1.341 5 S CA 0.138 58.491 58.200 0.255 0.000 1.043 5 S CB 0.750 64.059 63.200 0.181 0.000 0.887 5 S HN 2.157 nan 8.310 nan 0.000 0.516 6 A N 2.421 125.414 122.820 0.289 0.000 2.574 6 A HA 0.736 5.058 4.320 0.003 0.000 0.297 6 A C -0.860 176.789 177.584 0.108 0.000 1.062 6 A CA -1.198 50.899 52.037 0.100 0.000 0.686 6 A CB 1.364 20.340 19.000 -0.040 0.000 1.285 6 A HN 0.990 nan 8.150 nan 0.000 0.403 7 K N 1.167 121.596 120.400 0.047 0.000 2.385 7 K HA 0.806 5.128 4.320 0.003 0.000 0.248 7 K C -0.978 175.743 176.600 0.201 0.000 0.955 7 K CA -0.655 55.695 56.287 0.105 0.000 0.816 7 K CB 2.346 34.868 32.500 0.037 0.000 1.250 7 K HN 1.002 nan 8.250 nan 0.000 0.434 8 W N 1.349 122.675 121.300 0.044 0.000 3.031 8 W HA 0.605 5.267 4.660 0.002 0.000 0.337 8 W C -1.911 174.804 176.519 0.326 0.000 1.187 8 W CA -1.121 56.287 57.345 0.105 0.000 1.166 8 W CB 0.433 29.912 29.460 0.032 0.000 1.437 8 W HN 0.827 nan 8.180 nan 0.000 0.551 9 Y N -0.195 120.192 120.300 0.145 0.000 2.750 9 Y HA 0.611 5.163 4.550 0.003 0.000 0.335 9 Y C -1.556 174.442 175.900 0.164 0.000 1.252 9 Y CA -1.223 56.852 58.100 -0.042 0.000 1.064 9 Y CB 1.050 39.492 38.460 -0.029 0.000 1.321 9 Y HN 0.479 nan 8.280 nan 0.000 0.451 10 D N 0.434 120.833 120.400 -0.002 0.000 2.552 10 D HA 0.571 5.213 4.640 0.003 0.000 0.239 10 D C -0.978 175.339 176.300 0.027 0.000 1.139 10 D CA -0.726 53.284 54.000 0.016 0.000 0.914 10 D CB 2.461 43.290 40.800 0.047 0.000 1.461 10 D HN 0.607 nan 8.370 nan 0.000 0.462 11 R N 0.021 120.436 120.500 -0.143 0.000 3.029 11 R HA 0.425 4.767 4.340 0.003 0.000 0.239 11 R C 1.363 176.916 176.300 -1.246 0.000 1.351 11 R CA -0.850 54.917 56.100 -0.554 0.000 1.052 11 R CB 0.446 30.679 30.300 -0.112 0.000 1.354 11 R HN 0.617 nan 8.270 nan 0.000 0.499 12 R N 0.434 120.038 120.500 -1.494 0.000 2.096 12 R HA -0.164 4.178 4.340 0.003 0.000 0.240 12 R C 0.217 176.045 176.300 -0.787 0.000 1.139 12 R CA 2.355 57.530 56.100 -1.541 0.000 0.952 12 R CB 0.004 29.884 30.300 -0.701 0.000 0.854 12 R HN 0.426 nan 8.270 nan 0.000 0.436 13 D N -2.117 117.999 120.400 -0.473 0.000 2.441 13 D HA 0.102 4.744 4.640 0.003 0.000 0.210 13 D C -0.708 175.126 176.300 -0.776 0.000 1.102 13 D CA 0.384 54.082 54.000 -0.504 0.000 0.840 13 D CB 0.587 41.127 40.800 -0.433 0.000 0.990 13 D HN 0.113 nan 8.370 nan 0.000 0.505 14 Y N -0.438 119.622 120.300 -0.400 0.000 2.524 14 Y HA 0.484 5.036 4.550 0.003 0.000 0.347 14 Y C -0.163 175.356 175.900 -0.636 0.000 1.005 14 Y CA -1.091 56.688 58.100 -0.536 0.000 1.025 14 Y CB 2.008 40.089 38.460 -0.631 0.000 1.275 14 Y HN -0.428 nan 8.280 nan 0.000 0.460 15 V N 3.248 122.780 119.914 -0.636 0.000 2.513 15 V HA 0.455 4.577 4.120 0.003 0.000 0.299 15 V C -1.081 174.610 176.094 -0.673 0.000 1.035 15 V CA -0.977 60.968 62.300 -0.593 0.000 0.889 15 V CB 1.269 32.627 31.823 -0.775 0.000 0.988 15 V HN 0.506 nan 8.190 nan 0.000 0.440 16 F N 4.875 124.581 119.950 -0.407 0.000 2.467 16 F HA 0.679 5.208 4.527 0.003 0.000 0.336 16 F C 0.012 175.685 175.800 -0.213 0.000 1.123 16 F CA -0.576 57.172 58.000 -0.421 0.000 0.964 16 F CB 1.518 39.965 39.000 -0.922 0.000 1.136 16 F HN 0.206 nan 8.300 nan 0.000 0.447 17 I N 2.403 122.997 120.570 0.039 0.000 2.466 17 I HA 0.326 4.498 4.170 0.003 0.000 0.289 17 I C -0.763 175.244 176.117 -0.184 0.000 1.026 17 I CA -0.632 60.634 61.300 -0.057 0.000 1.078 17 I CB 2.136 40.049 38.000 -0.144 0.000 1.249 17 I HN 0.575 nan 8.210 nan 0.000 0.429 18 E N 6.446 126.517 120.200 -0.216 0.000 2.145 18 E HA 0.455 4.806 4.350 0.003 0.000 0.270 18 E C -1.585 174.783 176.600 -0.388 0.000 0.906 18 E CA -0.599 55.691 56.400 -0.183 0.000 0.761 18 E CB 1.010 30.718 29.700 0.013 0.000 1.116 18 E HN 0.357 nan 8.360 nan 0.000 0.408 19 F N 3.587 123.431 119.950 -0.178 0.000 2.405 19 F HA 0.273 4.802 4.527 0.002 0.000 0.355 19 F C -0.004 175.701 175.800 -0.159 0.000 1.121 19 F CA -0.871 56.950 58.000 -0.298 0.000 1.112 19 F CB 0.930 39.390 39.000 -0.901 0.000 1.126 19 F HN 0.423 nan 8.300 nan 0.000 0.481 20 C N 4.578 123.909 119.300 0.051 0.000 2.218 20 C HA 0.522 4.983 4.460 0.003 0.000 0.353 20 C C 0.055 175.068 174.990 0.039 0.000 1.070 20 C CA -1.024 58.024 59.018 0.050 0.000 1.497 20 C CB -1.697 26.072 27.740 0.048 0.000 1.951 20 C HN 0.503 nan 8.230 nan 0.000 0.493 21 V N 3.514 123.473 119.914 0.075 0.000 2.482 21 V HA 0.316 4.438 4.120 0.003 0.000 0.295 21 V C -0.064 176.103 176.094 0.122 0.000 1.026 21 V CA -0.483 61.877 62.300 0.101 0.000 0.856 21 V CB 1.449 33.369 31.823 0.162 0.000 1.001 21 V HN 0.693 nan 8.190 nan 0.000 0.424 22 E N 3.290 123.554 120.200 0.107 0.000 2.313 22 E HA 0.227 4.579 4.350 0.003 0.000 0.276 22 E C -0.571 176.087 176.600 0.096 0.000 1.031 22 E CA -0.249 56.204 56.400 0.088 0.000 0.857 22 E CB 0.626 30.364 29.700 0.063 0.000 1.040 22 E HN 0.759 nan 8.360 nan 0.000 0.408 23 D N 1.498 121.948 120.400 0.084 0.000 2.697 23 D HA -0.154 4.488 4.640 0.003 0.000 0.238 23 D C -0.220 176.137 176.300 0.094 0.000 1.152 23 D CA 0.919 54.965 54.000 0.078 0.000 0.666 23 D CB -1.646 39.192 40.800 0.062 0.000 1.037 23 D HN 0.437 nan 8.370 nan 0.000 0.423 24 S N -0.174 115.594 115.700 0.113 0.000 2.592 24 S HA 0.542 5.013 4.470 0.003 0.000 0.271 24 S C 0.311 174.963 174.600 0.085 0.000 1.326 24 S CA -0.399 57.876 58.200 0.125 0.000 1.024 24 S CB 2.629 65.931 63.200 0.170 0.000 0.921 24 S HN 0.519 nan 8.310 nan 0.000 0.527 25 K N -0.435 120.000 120.400 0.058 0.000 2.536 25 K HA 0.544 4.866 4.320 0.003 0.000 0.269 25 K C -1.445 175.148 176.600 -0.011 0.000 0.965 25 K CA -0.775 55.529 56.287 0.029 0.000 0.860 25 K CB 0.871 33.385 32.500 0.024 0.000 1.423 25 K HN 0.392 nan 8.250 nan 0.000 0.438 26 D N -0.060 120.328 120.400 -0.020 0.000 2.870 26 D HA -0.129 4.513 4.640 0.003 0.000 0.228 26 D C -0.441 175.793 176.300 -0.109 0.000 1.147 26 D CA 0.799 54.764 54.000 -0.058 0.000 0.757 26 D CB -1.187 39.569 40.800 -0.074 0.000 1.091 26 D HN 0.396 nan 8.370 nan 0.000 0.429 27 V N 0.853 120.722 119.914 -0.075 0.000 2.644 27 V HA 0.026 4.147 4.120 0.003 0.000 0.305 27 V C 0.958 176.940 176.094 -0.187 0.000 1.053 27 V CA 0.455 62.672 62.300 -0.137 0.000 1.186 27 V CB 0.940 32.789 31.823 0.043 0.000 0.895 27 V HN 0.285 nan 8.190 nan 0.000 0.490 28 N N 4.389 122.871 118.700 -0.364 0.000 2.558 28 N HA 0.342 5.084 4.740 0.003 0.000 0.285 28 N C -1.390 173.874 175.510 -0.411 0.000 1.112 28 N CA -0.278 52.581 53.050 -0.318 0.000 0.857 28 N CB 2.001 40.325 38.487 -0.272 0.000 1.376 28 N HN 0.325 nan 8.380 nan 0.000 0.526 29 V N 3.330 122.983 119.914 -0.435 0.000 2.384 29 V HA 0.411 4.533 4.120 0.003 0.000 0.287 29 V C -0.067 175.741 176.094 -0.477 0.000 1.020 29 V CA -0.903 61.087 62.300 -0.518 0.000 0.850 29 V CB 1.255 32.605 31.823 -0.787 0.000 0.987 29 V HN 0.639 nan 8.190 nan 0.000 0.436 30 N N 4.119 122.570 118.700 -0.415 0.000 2.479 30 N HA 0.474 5.216 4.740 0.003 0.000 0.261 30 N C -1.185 174.178 175.510 -0.246 0.000 0.979 30 N CA -0.366 52.528 53.050 -0.260 0.000 0.930 30 N CB 0.686 39.093 38.487 -0.132 0.000 1.172 30 N HN 0.436 nan 8.380 nan 0.000 0.499 31 F N 1.721 121.700 119.950 0.047 0.000 2.411 31 F HA 0.364 4.892 4.527 0.003 0.000 0.350 31 F C 0.939 176.767 175.800 0.046 0.000 1.114 31 F CA -0.357 57.678 58.000 0.058 0.000 1.135 31 F CB 1.004 40.042 39.000 0.063 0.000 1.120 31 F HN 0.261 nan 8.300 nan 0.000 0.495 32 E N 1.998 122.338 120.200 0.232 0.000 2.299 32 E HA 0.236 4.588 4.350 0.003 0.000 0.265 32 E C 0.359 177.042 176.600 0.138 0.000 0.911 32 E CA -0.967 55.521 56.400 0.147 0.000 0.789 32 E CB 2.250 32.007 29.700 0.095 0.000 1.246 32 E HN 0.480 nan 8.360 nan 0.000 0.427 33 K N 0.286 120.742 120.400 0.094 0.000 2.107 33 K HA -0.195 4.127 4.320 0.003 0.000 0.211 33 K C 1.429 178.085 176.600 0.092 0.000 1.049 33 K CA 2.321 58.654 56.287 0.077 0.000 0.927 33 K CB 0.046 32.575 32.500 0.047 0.000 0.714 33 K HN 0.428 nan 8.250 nan 0.000 0.452 34 S N -1.541 114.209 115.700 0.085 0.000 2.819 34 S HA 0.252 4.724 4.470 0.003 0.000 0.249 34 S C -0.199 174.459 174.600 0.097 0.000 1.030 34 S CA -0.785 57.462 58.200 0.078 0.000 1.052 34 S CB 0.529 63.745 63.200 0.026 0.000 1.017 34 S HN 0.151 nan 8.310 nan 0.000 0.576 35 K N 0.568 121.041 120.400 0.122 0.000 2.532 35 K HA 0.671 4.993 4.320 0.003 0.000 0.265 35 K C -2.346 174.348 176.600 0.156 0.000 0.948 35 K CA -0.965 55.397 56.287 0.125 0.000 0.842 35 K CB 1.907 34.458 32.500 0.084 0.000 1.392 35 K HN 0.150 nan 8.250 nan 0.000 0.436 36 L N 1.761 123.080 121.223 0.159 0.000 2.385 36 L HA 0.581 4.923 4.340 0.003 0.000 0.273 36 L C -1.573 175.348 176.870 0.084 0.000 0.990 36 L CA 0.198 55.126 54.840 0.146 0.000 0.821 36 L CB 2.381 44.584 42.059 0.241 0.000 1.279 36 L HN 0.662 nan 8.230 nan 0.000 0.412 37 T N 5.411 119.951 114.554 -0.023 0.000 2.840 37 T HA 0.509 4.861 4.350 0.003 0.000 0.287 37 T C -1.348 173.265 174.700 -0.144 0.000 0.991 37 T CA -0.085 61.977 62.100 -0.064 0.000 0.964 37 T CB 0.668 69.487 68.868 -0.083 0.000 0.954 37 T HN 0.406 nan 8.240 nan 0.000 0.438 38 F N 3.514 123.239 119.950 -0.375 0.000 2.507 38 F HA 0.711 5.240 4.527 0.002 0.000 0.325 38 F C -0.296 175.235 175.800 -0.448 0.000 1.116 38 F CA -0.418 57.247 58.000 -0.558 0.000 0.930 38 F CB 1.427 39.756 39.000 -1.117 0.000 1.146 38 F HN 0.575 nan 8.300 nan 0.000 0.447 39 S N 5.003 119.986 115.700 -1.194 0.000 2.564 39 S HA 0.895 5.367 4.470 0.003 0.000 0.274 39 S C -0.776 173.239 174.600 -0.974 0.000 1.124 39 S CA -0.318 57.327 58.200 -0.926 0.000 0.869 39 S CB 1.132 64.050 63.200 -0.468 0.000 1.105 39 S HN 1.664 nan 8.310 nan 0.000 0.472 40 C N 0.524 119.469 119.300 -0.592 0.000 3.165 40 C HA 0.680 5.142 4.460 0.003 0.000 0.345 40 C C -2.041 172.868 174.990 -0.135 0.000 1.367 40 C CA -1.121 57.692 59.018 -0.342 0.000 1.205 40 C CB -0.517 27.026 27.740 -0.329 0.000 1.447 40 C HN 1.049 nan 8.230 nan 0.000 0.451 41 L N 1.686 122.879 121.223 -0.051 0.000 2.334 41 L HA 0.768 5.110 4.340 0.003 0.000 0.276 41 L C 0.625 177.560 176.870 0.108 0.000 1.014 41 L CA -0.103 54.739 54.840 0.003 0.000 0.815 41 L CB 1.809 43.856 42.059 -0.020 0.000 1.268 41 L HN 1.113 nan 8.230 nan 0.000 0.428 42 G N 0.500 109.404 108.800 0.173 0.000 2.470 42 G HA2 0.603 4.565 3.960 0.003 0.000 0.320 42 G HA3 0.603 4.565 3.960 0.003 0.000 0.320 42 G C -0.073 174.920 174.900 0.155 0.000 1.245 42 G CA -0.014 45.222 45.100 0.227 0.000 0.935 42 G HN 0.940 nan 8.290 nan 0.000 0.476 43 G N 1.127 109.993 108.800 0.110 0.000 2.796 43 G HA2 -0.117 3.845 3.960 0.003 0.000 0.226 43 G HA3 -0.117 3.845 3.960 0.003 0.000 0.226 43 G C 1.147 176.083 174.900 0.059 0.000 1.381 43 G CA 0.179 45.322 45.100 0.071 0.000 0.867 43 G HN 1.184 nan 8.290 nan 0.000 0.552 44 S N 0.541 116.267 115.700 0.043 0.000 2.428 44 S HA -0.041 4.431 4.470 0.003 0.000 0.230 44 S C 1.957 176.579 174.600 0.036 0.000 1.014 44 S CA 1.654 59.874 58.200 0.034 0.000 0.957 44 S CB -0.215 62.999 63.200 0.025 0.000 0.784 44 S HN 0.860 nan 8.310 nan 0.000 0.499 45 D N 0.756 121.184 120.400 0.048 0.000 2.363 45 D HA -0.026 4.615 4.640 0.003 0.000 0.226 45 D C -0.257 176.081 176.300 0.064 0.000 1.020 45 D CA 0.115 54.149 54.000 0.055 0.000 0.892 45 D CB -0.694 40.149 40.800 0.071 0.000 0.900 45 D HN 0.104 nan 8.370 nan 0.000 0.531 46 N N -0.356 118.382 118.700 0.063 0.000 2.746 46 N HA -0.224 4.518 4.740 0.003 0.000 0.250 46 N C -1.120 174.412 175.510 0.037 0.000 1.055 46 N CA 0.160 53.233 53.050 0.038 0.000 0.699 46 N CB -2.211 36.276 38.487 -0.001 0.000 0.919 46 N HN 0.301 nan 8.380 nan 0.000 0.548 47 F N 1.355 121.250 119.950 -0.090 0.000 2.541 47 F HA 0.124 4.654 4.527 0.005 0.000 0.378 47 F C 1.111 176.747 175.800 -0.274 0.000 1.068 47 F CA -0.106 57.788 58.000 -0.175 0.000 1.199 47 F CB 0.459 39.346 39.000 -0.187 0.000 1.091 47 F HN -0.068 nan 8.300 nan 0.000 0.555 48 K N 5.681 125.677 120.400 -0.673 0.000 2.312 48 K HA 0.190 4.511 4.320 0.003 0.000 0.287 48 K C -1.044 175.195 176.600 -0.603 0.000 1.062 48 K CA -0.175 55.808 56.287 -0.505 0.000 0.934 48 K CB 0.490 32.752 32.500 -0.397 0.000 1.027 48 K HN 0.695 nan 8.250 nan 0.000 0.478 49 H N 1.544 120.496 119.070 -0.198 0.000 2.495 49 H HA 0.474 5.031 4.556 0.002 0.000 0.348 49 H C -1.211 173.972 175.328 -0.241 0.000 1.113 49 H CA -0.978 54.983 56.048 -0.144 0.000 1.195 49 H CB 1.537 31.310 29.762 0.018 0.000 1.521 49 H HN 0.229 nan 8.280 nan 0.000 0.509 50 L N 3.064 124.241 121.223 -0.076 0.000 2.516 50 L HA 0.435 4.777 4.340 0.003 0.000 0.267 50 L C -1.635 175.121 176.870 -0.190 0.000 0.957 50 L CA -0.386 54.353 54.840 -0.169 0.000 0.860 50 L CB 1.568 43.531 42.059 -0.160 0.000 1.265 50 L HN 0.646 nan 8.230 nan 0.000 0.403 51 N N 3.664 122.248 118.700 -0.194 0.000 2.354 51 N HA 0.628 5.370 4.740 0.003 0.000 0.287 51 N C -1.595 173.882 175.510 -0.055 0.000 1.016 51 N CA -0.652 52.242 53.050 -0.260 0.000 0.871 51 N CB 2.000 40.289 38.487 -0.330 0.000 1.299 51 N HN 0.545 nan 8.380 nan 0.000 0.482 52 E N 1.874 122.107 120.200 0.056 0.000 2.246 52 E HA 0.562 4.914 4.350 0.003 0.000 0.266 52 E C -0.897 175.854 176.600 0.252 0.000 0.880 52 E CA -0.716 55.760 56.400 0.126 0.000 0.762 52 E CB 2.214 31.954 29.700 0.067 0.000 1.180 52 E HN 0.560 nan 8.360 nan 0.000 0.416 53 I N -0.968 119.746 120.570 0.241 0.000 2.607 53 I HA 0.470 4.641 4.170 0.003 0.000 0.290 53 I C -1.007 175.205 176.117 0.158 0.000 1.129 53 I CA -1.025 60.415 61.300 0.234 0.000 1.042 53 I CB 2.287 40.462 38.000 0.292 0.000 1.242 53 I HN 0.187 nan 8.210 nan 0.000 0.421 54 D N 7.113 127.580 120.400 0.112 0.000 2.317 54 D HA 0.369 5.011 4.640 0.003 0.000 0.252 54 D C -0.056 176.291 176.300 0.078 0.000 1.174 54 D CA 0.031 54.078 54.000 0.079 0.000 0.866 54 D CB 2.113 42.939 40.800 0.043 0.000 1.127 54 D HN 0.461 nan 8.370 nan 0.000 0.467 55 L N 2.347 123.630 121.223 0.100 0.000 2.417 55 L HA 0.069 4.411 4.340 0.003 0.000 0.268 55 L C 1.690 178.541 176.870 -0.032 0.000 1.158 55 L CA -0.688 54.237 54.840 0.142 0.000 0.819 55 L CB 0.473 42.707 42.059 0.291 0.000 1.112 55 L HN 0.379 nan 8.230 nan 0.000 0.458 56 F N 1.643 121.402 119.950 -0.318 0.000 2.095 56 F HA -0.131 4.398 4.527 0.003 0.000 0.298 56 F C 1.107 176.432 175.800 -0.791 0.000 1.104 56 F CA 1.375 59.023 58.000 -0.587 0.000 1.232 56 F CB -0.022 38.550 39.000 -0.713 0.000 0.987 56 F HN 0.429 nan 8.300 nan 0.000 0.475 57 H N -2.434 115.993 119.070 -1.072 0.000 2.771 57 H HA 0.363 4.921 4.556 0.003 0.000 0.367 57 H C -0.501 174.734 175.328 -0.155 0.000 1.172 57 H CA -1.093 54.521 56.048 -0.724 0.000 1.186 57 H CB 1.308 30.595 29.762 -0.792 0.000 1.790 57 H HN -0.064 nan 8.280 nan 0.000 0.556 58 C N 2.983 122.355 119.300 0.119 0.000 2.652 58 C HA 0.320 4.782 4.460 0.003 0.000 0.412 58 C C 0.548 175.660 174.990 0.203 0.000 1.294 58 C CA -0.243 58.853 59.018 0.129 0.000 2.127 58 C CB -1.434 26.341 27.740 0.058 0.000 2.691 58 C HN 0.529 nan 8.230 nan 0.000 0.615 59 I N -0.150 120.515 120.570 0.158 0.000 3.170 59 I HA 0.592 4.763 4.170 0.003 0.000 0.312 59 I C -0.706 175.418 176.117 0.011 0.000 1.085 59 I CA -0.495 60.857 61.300 0.087 0.000 0.999 59 I CB 1.505 39.552 38.000 0.077 0.000 1.233 59 I HN 0.344 nan 8.210 nan 0.000 0.467 60 D N 2.767 123.130 120.400 -0.061 0.000 2.467 60 D HA 0.394 5.036 4.640 0.003 0.000 0.220 60 D C -1.957 174.286 176.300 -0.095 0.000 1.103 60 D CA -2.500 51.459 54.000 -0.068 0.000 0.886 60 D CB 1.452 42.194 40.800 -0.096 0.000 1.025 60 D HN 0.234 nan 8.370 nan 0.000 0.514 61 P HA -0.145 nan 4.420 nan 0.000 0.216 61 P C 1.267 178.544 177.300 -0.039 0.000 1.153 61 P CA 0.778 63.875 63.100 -0.004 0.000 0.858 61 P CB 0.179 31.947 31.700 0.113 0.000 0.789 62 N N -0.669 118.022 118.700 -0.015 0.000 2.443 62 N HA -0.172 4.569 4.740 0.003 0.000 0.184 62 N C 0.514 176.003 175.510 -0.035 0.000 1.037 62 N CA 1.101 54.148 53.050 -0.005 0.000 0.896 62 N CB -0.220 38.266 38.487 -0.001 0.000 0.959 62 N HN 0.054 nan 8.380 nan 0.000 0.442 63 D N -0.788 119.560 120.400 -0.086 0.000 2.535 63 D HA 0.204 4.846 4.640 0.003 0.000 0.229 63 D C -0.909 175.299 176.300 -0.153 0.000 1.238 63 D CA -0.130 53.819 54.000 -0.085 0.000 0.824 63 D CB 0.502 41.261 40.800 -0.069 0.000 1.045 63 D HN -0.110 nan 8.370 nan 0.000 0.500 64 S N -0.042 115.468 115.700 -0.316 0.000 2.593 64 S HA 0.717 5.188 4.470 0.003 0.000 0.297 64 S C -0.334 173.979 174.600 -0.479 0.000 1.112 64 S CA -0.778 57.046 58.200 -0.626 0.000 1.043 64 S CB 1.788 64.162 63.200 -1.377 0.000 1.054 64 S HN 0.242 nan 8.310 nan 0.000 0.516 65 K N 0.768 121.023 120.400 -0.242 0.000 2.499 65 K HA 0.597 4.919 4.320 0.003 0.000 0.277 65 K C -1.527 175.325 176.600 0.419 0.000 1.025 65 K CA -1.047 55.355 56.287 0.191 0.000 0.900 65 K CB 1.328 33.861 32.500 0.055 0.000 1.494 65 K HN 0.825 nan 8.250 nan 0.000 0.442 66 H N -0.760 118.488 119.070 0.298 0.000 2.961 66 H HA 0.507 5.065 4.556 0.003 0.000 0.371 66 H C -1.683 173.750 175.328 0.175 0.000 1.190 66 H CA -1.031 55.174 56.048 0.262 0.000 1.138 66 H CB 2.117 32.053 29.762 0.290 0.000 1.816 66 H HN 0.700 nan 8.280 nan 0.000 0.551 67 K N 2.474 122.970 120.400 0.160 0.000 2.397 67 K HA 0.455 4.777 4.320 0.003 0.000 0.253 67 K C -0.510 176.192 176.600 0.169 0.000 0.932 67 K CA -0.929 55.404 56.287 0.077 0.000 0.795 67 K CB 3.050 35.590 32.500 0.067 0.000 1.159 67 K HN 0.506 nan 8.250 nan 0.000 0.424 68 R N 1.697 122.286 120.500 0.148 0.000 2.664 68 R HA 0.463 4.805 4.340 0.003 0.000 0.286 68 R C -0.810 175.558 176.300 0.114 0.000 0.967 68 R CA -0.150 56.054 56.100 0.173 0.000 0.933 68 R CB 1.731 32.153 30.300 0.203 0.000 1.146 68 R HN 0.970 nan 8.270 nan 0.000 0.468 69 T N -1.439 113.182 114.554 0.112 0.000 2.778 69 T HA 0.218 4.570 4.350 0.003 0.000 0.293 69 T C 0.153 174.904 174.700 0.085 0.000 1.144 69 T CA -0.812 61.337 62.100 0.083 0.000 1.010 69 T CB 1.316 70.225 68.868 0.069 0.000 1.325 69 T HN 0.424 nan 8.240 nan 0.000 0.515 70 D N -0.309 120.132 120.400 0.068 0.000 2.350 70 D HA 0.021 4.663 4.640 0.003 0.000 0.216 70 D C 1.897 178.239 176.300 0.069 0.000 0.968 70 D CA 0.615 54.654 54.000 0.066 0.000 0.894 70 D CB 0.123 40.953 40.800 0.050 0.000 0.909 70 D HN 0.335 nan 8.370 nan 0.000 0.520 71 R N -0.056 120.485 120.500 0.068 0.000 2.105 71 R HA 0.158 4.500 4.340 0.003 0.000 0.214 71 R C 1.092 177.439 176.300 0.078 0.000 1.091 71 R CA 0.496 56.635 56.100 0.064 0.000 1.007 71 R CB 0.207 30.538 30.300 0.052 0.000 0.912 71 R HN 0.234 nan 8.270 nan 0.000 0.450 72 S N -0.599 115.158 115.700 0.094 0.000 2.669 72 S HA 0.453 4.924 4.470 0.003 0.000 0.266 72 S C -1.300 173.385 174.600 0.143 0.000 1.149 72 S CA -0.950 57.316 58.200 0.110 0.000 0.842 72 S CB 0.910 64.160 63.200 0.083 0.000 1.160 72 S HN -0.039 nan 8.310 nan 0.000 0.487 73 I N 1.442 122.107 120.570 0.158 0.000 2.410 73 I HA 0.537 4.708 4.170 0.003 0.000 0.286 73 I C -1.121 175.117 176.117 0.202 0.000 1.009 73 I CA -0.379 61.051 61.300 0.216 0.000 1.111 73 I CB 1.589 39.760 38.000 0.285 0.000 1.262 73 I HN 0.668 nan 8.210 nan 0.000 0.443 74 L N 7.234 128.585 121.223 0.213 0.000 2.275 74 L HA 0.590 4.932 4.340 0.003 0.000 0.288 74 L C -0.760 176.278 176.870 0.281 0.000 1.046 74 L CA 0.104 55.068 54.840 0.207 0.000 0.805 74 L CB 0.774 42.946 42.059 0.188 0.000 1.193 74 L HN 0.669 nan 8.230 nan 0.000 0.426 75 C N 4.017 123.479 119.300 0.269 0.000 2.329 75 C HA 0.500 4.961 4.460 0.003 0.000 0.329 75 C C 0.106 175.194 174.990 0.165 0.000 1.275 75 C CA -0.980 58.242 59.018 0.340 0.000 1.726 75 C CB 0.469 28.464 27.740 0.424 0.000 2.291 75 C HN 0.925 nan 8.230 nan 0.000 0.514 76 C N 6.670 126.014 119.300 0.073 0.000 2.264 76 C HA 0.623 5.084 4.460 0.003 0.000 0.322 76 C C -0.375 174.427 174.990 -0.314 0.000 1.210 76 C CA -0.544 58.304 59.018 -0.283 0.000 1.539 76 C CB -1.535 26.073 27.740 -0.221 0.000 2.167 76 C HN 0.847 nan 8.230 nan 0.000 0.463 77 L N 5.651 126.646 121.223 -0.379 0.000 2.272 77 L HA 0.512 4.854 4.340 0.003 0.000 0.289 77 L C 0.318 176.990 176.870 -0.329 0.000 1.032 77 L CA -0.572 54.061 54.840 -0.345 0.000 0.810 77 L CB 0.604 42.527 42.059 -0.226 0.000 1.205 77 L HN 0.584 nan 8.230 nan 0.000 0.422 78 R N 3.782 124.096 120.500 -0.309 0.000 2.351 78 R HA 0.130 4.472 4.340 0.003 0.000 0.318 78 R C -0.347 175.729 176.300 -0.373 0.000 1.055 78 R CA -0.042 55.776 56.100 -0.469 0.000 0.968 78 R CB 0.174 30.269 30.300 -0.341 0.000 0.974 78 R HN 0.423 nan 8.270 nan 0.000 0.439 79 K N 2.978 123.115 120.400 -0.438 0.000 2.489 79 K HA 0.025 4.346 4.320 0.003 0.000 0.278 79 K C 1.166 177.687 176.600 -0.132 0.000 1.000 79 K CA 0.685 56.857 56.287 -0.192 0.000 1.012 79 K CB 0.650 33.038 32.500 -0.186 0.000 0.903 79 K HN 0.917 nan 8.250 nan 0.000 0.485 80 G N 2.353 111.147 108.800 -0.009 0.000 2.498 80 G HA2 -0.217 3.745 3.960 0.003 0.000 0.219 80 G HA3 -0.217 3.745 3.960 0.003 0.000 0.219 80 G C 0.268 175.132 174.900 -0.061 0.000 1.119 80 G CA 0.602 45.683 45.100 -0.031 0.000 0.766 80 G HN 0.701 nan 8.290 nan 0.000 0.552 81 E N -0.062 120.096 120.200 -0.070 0.000 2.287 81 E HA 0.392 4.744 4.350 0.003 0.000 0.274 81 E C -0.608 175.942 176.600 -0.082 0.000 0.896 81 E CA -0.596 55.757 56.400 -0.078 0.000 0.788 81 E CB 1.275 30.925 29.700 -0.083 0.000 1.244 81 E HN 0.004 nan 8.360 nan 0.000 0.408 82 S N 2.936 118.578 115.700 -0.098 0.000 2.558 82 S HA 0.275 4.747 4.470 0.003 0.000 0.293 82 S C 1.225 175.802 174.600 -0.037 0.000 1.292 82 S CA 1.537 59.670 58.200 -0.112 0.000 1.063 82 S CB 0.280 63.422 63.200 -0.096 0.000 0.831 82 S HN 1.103 nan 8.310 nan 0.000 0.499 83 G N 2.805 111.574 108.800 -0.052 0.000 2.212 83 G HA2 -0.288 3.674 3.960 0.003 0.000 0.266 83 G HA3 -0.288 3.674 3.960 0.003 0.000 0.266 83 G C 0.120 175.229 174.900 0.349 0.000 0.978 83 G CA 0.492 45.692 45.100 0.166 0.000 0.632 83 G HN 0.917 nan 8.290 nan 0.000 0.537 84 Q N 0.756 120.679 119.800 0.205 0.000 2.368 84 Q HA 0.285 4.626 4.340 0.003 0.000 0.331 84 Q C 0.533 176.898 176.000 0.609 0.000 1.086 84 Q CA 0.855 56.809 55.803 0.253 0.000 1.031 84 Q CB 0.284 29.148 28.738 0.211 0.000 1.125 84 Q HN 0.337 nan 8.270 nan 0.000 0.389 85 S N 3.327 119.344 115.700 0.529 0.000 2.438 85 S HA 0.346 4.818 4.470 0.003 0.000 0.293 85 S C -1.631 173.395 174.600 0.709 0.000 1.141 85 S CA -0.618 57.932 58.200 0.583 0.000 1.080 85 S CB 0.348 63.753 63.200 0.342 0.000 0.978 85 S HN 0.499 nan 8.310 nan 0.000 0.479 86 W N 6.838 128.397 121.300 0.433 0.000 2.394 86 W HA 0.384 5.046 4.660 0.003 0.000 0.312 86 W C -1.651 175.021 176.519 0.256 0.000 0.981 86 W CA -1.961 55.600 57.345 0.360 0.000 1.519 86 W CB 1.001 30.744 29.460 0.471 0.000 1.304 86 W HN 0.575 nan 8.180 nan 0.000 0.412 87 P HA -0.057 nan 4.420 nan 0.000 0.225 87 P C -0.020 177.329 177.300 0.081 0.000 1.156 87 P CA 1.140 64.272 63.100 0.053 0.000 0.787 87 P CB 0.795 32.410 31.700 -0.142 0.000 0.802 88 R N -2.507 117.897 120.500 -0.159 0.000 2.752 88 R HA 0.455 4.797 4.340 0.003 0.000 0.271 88 R C 0.056 176.179 176.300 -0.295 0.000 1.026 88 R CA -0.916 55.134 56.100 -0.083 0.000 0.901 88 R CB 0.251 30.433 30.300 -0.198 0.000 1.243 88 R HN -0.239 nan 8.270 nan 0.000 0.463 89 L N 0.396 121.281 121.223 -0.564 0.000 2.307 89 L HA 0.175 4.517 4.340 0.003 0.000 0.211 89 L C 0.285 177.098 176.870 -0.095 0.000 1.099 89 L CA 1.448 55.959 54.840 -0.549 0.000 0.816 89 L CB 0.333 41.690 42.059 -1.170 0.000 0.952 89 L HN 0.923 nan 8.230 nan 0.000 0.455 90 T N -4.241 110.248 114.554 -0.109 0.000 2.943 90 T HA 0.264 4.616 4.350 0.003 0.000 0.284 90 T C 0.879 175.626 174.700 0.079 0.000 1.015 90 T CA -0.506 61.588 62.100 -0.010 0.000 1.042 90 T CB 1.894 70.734 68.868 -0.048 0.000 1.055 90 T HN -0.034 nan 8.240 nan 0.000 0.500 91 K N 0.718 121.146 120.400 0.046 0.000 2.032 91 K HA -0.042 4.280 4.320 0.003 0.000 0.209 91 K C 0.726 177.360 176.600 0.057 0.000 1.048 91 K CA 1.476 57.771 56.287 0.014 0.000 0.927 91 K CB -0.122 32.348 32.500 -0.050 0.000 0.712 91 K HN 0.692 nan 8.250 nan 0.000 0.441 92 E N 0.988 121.205 120.200 0.029 0.000 2.283 92 E HA 0.118 4.470 4.350 0.003 0.000 0.267 92 E C -0.447 176.160 176.600 0.013 0.000 1.045 92 E CA -0.561 55.851 56.400 0.021 0.000 0.884 92 E CB 0.886 30.591 29.700 0.008 0.000 1.106 92 E HN 0.108 nan 8.360 nan 0.000 0.408 93 R N 0.965 121.470 120.500 0.008 0.000 2.606 93 R HA 0.210 4.552 4.340 0.003 0.000 0.276 93 R C -0.456 175.834 176.300 -0.016 0.000 1.416 93 R CA 0.034 56.129 56.100 -0.008 0.000 1.064 93 R CB -0.492 29.806 30.300 -0.003 0.000 1.117 93 R HN 0.318 nan 8.270 nan 0.000 0.543 94 A N 2.700 125.500 122.820 -0.032 0.000 2.355 94 A HA 0.378 4.699 4.320 0.003 0.000 0.317 94 A C -0.283 177.262 177.584 -0.064 0.000 1.094 94 A CA -0.772 51.241 52.037 -0.040 0.000 0.764 94 A CB 1.265 20.240 19.000 -0.042 0.000 1.230 94 A HN 0.461 nan 8.150 nan 0.000 0.448 95 K N 2.650 123.017 120.400 -0.055 0.000 2.231 95 K HA 0.374 4.696 4.320 0.003 0.000 0.255 95 K C -1.027 175.510 176.600 -0.105 0.000 1.108 95 K CA 0.001 56.247 56.287 -0.068 0.000 0.997 95 K CB 0.170 32.650 32.500 -0.034 0.000 1.549 95 K HN 0.645 nan 8.250 nan 0.000 0.419 96 L N 3.823 124.917 121.223 -0.215 0.000 2.313 96 L HA 0.092 4.434 4.340 0.003 0.000 0.282 96 L C 1.571 178.237 176.870 -0.340 0.000 1.092 96 L CA -0.191 54.425 54.840 -0.374 0.000 0.831 96 L CB 0.505 42.081 42.059 -0.806 0.000 1.159 96 L HN 0.692 nan 8.230 nan 0.000 0.442 97 N N 3.495 122.117 118.700 -0.131 0.000 2.520 97 N HA -0.148 4.594 4.740 0.003 0.000 0.185 97 N C 1.133 176.703 175.510 0.099 0.000 1.068 97 N CA 0.623 53.680 53.050 0.012 0.000 0.911 97 N CB 0.084 38.632 38.487 0.103 0.000 0.961 97 N HN 0.826 nan 8.380 nan 0.000 0.446 98 W N -0.100 121.252 121.300 0.088 0.000 3.177 98 W HA 0.445 5.106 4.660 0.002 0.000 0.309 98 W C -0.333 176.241 176.519 0.092 0.000 1.224 98 W CA -0.652 56.752 57.345 0.098 0.000 1.718 98 W CB -0.196 29.339 29.460 0.125 0.000 1.078 98 W HN -0.102 nan 8.180 nan 0.000 0.618 99 L N 3.298 124.350 121.223 -0.286 0.000 2.329 99 L HA 0.588 4.930 4.340 0.003 0.000 0.279 99 L C -0.081 176.758 176.870 -0.051 0.000 1.014 99 L CA -0.685 54.010 54.840 -0.241 0.000 0.814 99 L CB 1.812 43.461 42.059 -0.684 0.000 1.257 99 L HN 0.068 nan 8.230 nan 0.000 0.424 100 S N 2.833 118.574 115.700 0.069 0.000 2.607 100 S HA 0.710 5.182 4.470 0.003 0.000 0.273 100 S C -0.848 173.731 174.600 -0.035 0.000 1.148 100 S CA -0.930 57.291 58.200 0.035 0.000 0.833 100 S CB 1.217 64.428 63.200 0.018 0.000 1.130 100 S HN 0.420 nan 8.310 nan 0.000 0.470 101 V N 2.022 121.725 119.914 -0.352 0.000 2.637 101 V HA 0.217 4.339 4.120 0.003 0.000 0.296 101 V C 0.217 175.838 176.094 -0.788 0.000 1.046 101 V CA -0.040 61.736 62.300 -0.874 0.000 1.066 101 V CB 0.817 31.738 31.823 -1.502 0.000 0.968 101 V HN 0.977 nan 8.190 nan 0.000 0.483 102 D N 3.541 123.636 120.400 -0.509 0.000 2.483 102 D HA 0.177 4.819 4.640 0.003 0.000 0.220 102 D C 0.699 176.841 176.300 -0.262 0.000 1.173 102 D CA -0.053 53.796 54.000 -0.251 0.000 0.964 102 D CB 0.124 40.918 40.800 -0.010 0.000 1.046 102 D HN 0.444 nan 8.370 nan 0.000 0.517 103 F N 1.416 121.313 119.950 -0.088 0.000 2.407 103 F HA -0.085 4.443 4.527 0.002 0.000 0.299 103 F C 2.108 177.877 175.800 -0.050 0.000 1.097 103 F CA 0.158 58.112 58.000 -0.076 0.000 1.422 103 F CB 0.065 38.992 39.000 -0.121 0.000 1.067 103 F HN 0.292 nan 8.300 nan 0.000 0.539 104 N N 0.123 118.858 118.700 0.057 0.000 2.244 104 N HA -0.135 4.607 4.740 0.003 0.000 0.183 104 N C 1.110 176.545 175.510 -0.126 0.000 1.016 104 N CA 1.022 54.058 53.050 -0.024 0.000 0.866 104 N CB -0.342 38.115 38.487 -0.051 0.000 0.980 104 N HN 0.340 nan 8.380 nan 0.000 0.430 105 N N -0.616 117.915 118.700 -0.282 0.000 2.220 105 N HA -0.031 4.711 4.740 0.003 0.000 0.195 105 N C 0.040 175.277 175.510 -0.455 0.000 1.123 105 N CA -0.224 52.471 53.050 -0.591 0.000 0.874 105 N CB 0.668 38.330 38.487 -1.375 0.000 0.995 105 N HN 0.302 nan 8.380 nan 0.000 0.498 106 W N 2.671 123.774 121.300 -0.328 0.000 2.170 106 W HA 0.076 4.738 4.660 0.004 0.000 0.342 106 W C -0.468 176.031 176.519 -0.035 0.000 1.294 106 W CA 0.726 57.990 57.345 -0.136 0.000 1.246 106 W CB 0.455 29.851 29.460 -0.107 0.000 1.156 106 W HN -0.208 nan 8.180 nan 0.000 0.572 107 K N 3.039 123.139 120.400 -0.501 0.000 2.546 107 K HA 0.084 4.406 4.320 0.003 0.000 0.264 107 K C -1.301 175.096 176.600 -0.337 0.000 0.937 107 K CA -0.818 55.341 56.287 -0.213 0.000 0.833 107 K CB 1.643 34.114 32.500 -0.048 0.000 1.378 107 K HN 0.116 nan 8.250 nan 0.000 0.432 108 D N 2.867 123.188 120.400 -0.131 0.000 2.943 108 D HA 0.043 4.685 4.640 0.003 0.000 0.249 108 D C 0.959 177.122 176.300 -0.228 0.000 1.231 108 D CA -0.246 53.622 54.000 -0.220 0.000 0.979 108 D CB -0.027 40.736 40.800 -0.062 0.000 1.053 108 D HN 0.518 nan 8.370 nan 0.000 0.504 109 W N -0.089 121.157 121.300 -0.091 0.000 2.387 109 W HA -0.096 4.566 4.660 0.003 0.000 0.272 109 W C 0.317 176.829 176.519 -0.012 0.000 1.224 109 W CA -0.192 57.124 57.345 -0.048 0.000 1.210 109 W CB -0.808 28.620 29.460 -0.054 0.000 1.125 109 W HN 0.053 nan 8.180 nan 0.000 0.572 110 E N 0.000 119.850 120.200 -0.583 0.000 2.725 110 E HA 0.000 4.352 4.350 0.003 0.000 0.291 110 E CA 0.000 56.152 56.400 -0.413 0.000 0.976 110 E CB 0.000 29.328 29.700 -0.620 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440