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_B 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 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.075 55.300 -0.376 0.000 0.988 1 M CB 0.000 32.436 32.600 -0.274 0.000 1.302 2 Q N -1.308 118.383 119.800 -0.181 0.000 2.527 2 Q HA 0.757 5.097 4.340 0.000 0.000 0.280 2 Q C -3.204 172.847 176.000 0.086 0.000 0.977 2 Q CA -1.936 53.866 55.803 -0.002 0.000 0.837 2 Q CB 1.853 30.657 28.738 0.110 0.000 1.454 2 Q HN 0.504 nan 8.270 nan 0.000 0.387 3 P HA 0.078 nan 4.420 nan 0.000 0.265 3 P C -0.817 176.473 177.300 -0.017 0.000 1.193 3 P CA 0.405 63.340 63.100 -0.274 0.000 0.765 3 P CB 0.514 31.661 31.700 -0.922 0.000 0.823 4 A N 3.192 125.956 122.820 -0.093 0.000 2.407 4 A HA 0.401 4.721 4.320 0.000 0.000 0.248 4 A C 0.635 178.249 177.584 0.050 0.000 1.082 4 A CA -0.134 51.790 52.037 -0.188 0.000 0.785 4 A CB -0.291 18.503 19.000 -0.342 0.000 1.020 4 A HN 0.605 nan 8.150 nan 0.000 0.489 5 S N 0.962 116.742 115.700 0.134 0.000 2.572 5 S HA 0.566 5.036 4.470 0.000 0.000 0.279 5 S C -0.009 174.737 174.600 0.243 0.000 1.341 5 S CA 0.128 58.486 58.200 0.263 0.000 1.043 5 S CB 0.778 64.089 63.200 0.185 0.000 0.887 5 S HN 2.140 nan 8.310 nan 0.000 0.516 6 A N 2.483 125.491 122.820 0.314 0.000 2.574 6 A HA 0.732 5.052 4.320 0.000 0.000 0.297 6 A C -0.824 176.837 177.584 0.128 0.000 1.062 6 A CA -1.194 50.921 52.037 0.129 0.000 0.686 6 A CB 1.362 20.379 19.000 0.028 0.000 1.285 6 A HN 0.985 nan 8.150 nan 0.000 0.403 7 K N 1.259 121.696 120.400 0.062 0.000 2.328 7 K HA 0.807 5.127 4.320 0.000 0.000 0.246 7 K C -0.960 175.766 176.600 0.211 0.000 0.955 7 K CA -0.655 55.703 56.287 0.117 0.000 0.817 7 K CB 2.332 34.862 32.500 0.050 0.000 1.208 7 K HN 0.991 nan 8.250 nan 0.000 0.432 8 W N 1.367 122.698 121.300 0.051 0.000 3.031 8 W HA 0.601 5.261 4.660 0.000 0.000 0.337 8 W C -1.917 174.802 176.519 0.333 0.000 1.187 8 W CA -1.119 56.292 57.345 0.110 0.000 1.166 8 W CB 0.441 29.924 29.460 0.038 0.000 1.437 8 W HN 0.828 nan 8.180 nan 0.000 0.551 9 Y N -0.183 120.215 120.300 0.163 0.000 2.750 9 Y HA 0.617 5.167 4.550 0.000 0.000 0.335 9 Y C -1.576 174.433 175.900 0.182 0.000 1.252 9 Y CA -1.224 56.861 58.100 -0.024 0.000 1.064 9 Y CB 1.067 39.513 38.460 -0.024 0.000 1.321 9 Y HN 0.473 nan 8.280 nan 0.000 0.451 10 D N 0.441 120.853 120.400 0.019 0.000 2.581 10 D HA 0.558 5.198 4.640 0.000 0.000 0.232 10 D C -0.977 175.349 176.300 0.043 0.000 1.143 10 D CA -0.720 53.295 54.000 0.026 0.000 0.881 10 D CB 2.453 43.285 40.800 0.054 0.000 1.500 10 D HN 0.598 nan 8.370 nan 0.000 0.458 11 R N 0.112 120.535 120.500 -0.128 0.000 3.006 11 R HA 0.430 4.770 4.340 0.000 0.000 0.235 11 R C 1.392 176.945 176.300 -1.245 0.000 1.362 11 R CA -0.845 54.936 56.100 -0.532 0.000 1.067 11 R CB 0.380 30.620 30.300 -0.101 0.000 1.396 11 R HN 0.625 nan 8.270 nan 0.000 0.504 12 R N 0.449 120.053 120.500 -1.494 0.000 2.096 12 R HA -0.167 4.173 4.340 0.000 0.000 0.240 12 R C 0.254 176.073 176.300 -0.802 0.000 1.139 12 R CA 2.401 57.574 56.100 -1.545 0.000 0.952 12 R CB -0.026 29.848 30.300 -0.710 0.000 0.854 12 R HN 0.427 nan 8.270 nan 0.000 0.436 13 D N -2.107 118.003 120.400 -0.484 0.000 2.407 13 D HA 0.101 4.742 4.640 0.000 0.000 0.208 13 D C -0.699 175.127 176.300 -0.791 0.000 1.083 13 D CA 0.406 54.094 54.000 -0.519 0.000 0.844 13 D CB 0.576 41.105 40.800 -0.452 0.000 0.967 13 D HN 0.127 nan 8.370 nan 0.000 0.506 14 Y N -0.398 119.656 120.300 -0.410 0.000 2.524 14 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 14 Y C -0.171 175.335 175.900 -0.657 0.000 1.005 14 Y CA -1.088 56.682 58.100 -0.550 0.000 1.025 14 Y CB 2.027 40.109 38.460 -0.629 0.000 1.275 14 Y HN -0.424 nan 8.280 nan 0.000 0.460 15 V N 3.489 123.006 119.914 -0.662 0.000 2.513 15 V HA 0.455 4.575 4.120 0.000 0.000 0.299 15 V C -1.007 174.664 176.094 -0.705 0.000 1.035 15 V CA -0.962 60.969 62.300 -0.615 0.000 0.889 15 V CB 1.212 32.559 31.823 -0.793 0.000 0.988 15 V HN 0.505 nan 8.190 nan 0.000 0.440 16 F N 4.745 124.445 119.950 -0.417 0.000 2.482 16 F HA 0.693 5.220 4.527 0.000 0.000 0.331 16 F C -0.000 175.669 175.800 -0.219 0.000 1.115 16 F CA -0.603 57.140 58.000 -0.429 0.000 0.955 16 F CB 1.570 40.014 39.000 -0.927 0.000 1.136 16 F HN 0.205 nan 8.300 nan 0.000 0.452 17 I N 2.248 122.837 120.570 0.032 0.000 2.466 17 I HA 0.331 4.501 4.170 0.000 0.000 0.289 17 I C -0.827 175.175 176.117 -0.193 0.000 1.026 17 I CA -0.634 60.627 61.300 -0.064 0.000 1.078 17 I CB 2.198 40.102 38.000 -0.159 0.000 1.249 17 I HN 0.579 nan 8.210 nan 0.000 0.429 18 E N 6.330 126.396 120.200 -0.224 0.000 2.145 18 E HA 0.471 4.821 4.350 0.000 0.000 0.270 18 E C -1.624 174.739 176.600 -0.395 0.000 0.906 18 E CA -0.587 55.698 56.400 -0.192 0.000 0.761 18 E CB 1.070 30.776 29.700 0.009 0.000 1.116 18 E HN 0.364 nan 8.360 nan 0.000 0.408 19 F N 3.591 123.435 119.950 -0.177 0.000 2.405 19 F HA 0.285 4.812 4.527 0.000 0.000 0.355 19 F C -0.054 175.646 175.800 -0.166 0.000 1.121 19 F CA -0.886 56.929 58.000 -0.309 0.000 1.112 19 F CB 0.964 39.405 39.000 -0.932 0.000 1.126 19 F HN 0.420 nan 8.300 nan 0.000 0.481 20 C N 4.560 123.890 119.300 0.051 0.000 2.218 20 C HA 0.533 4.993 4.460 0.000 0.000 0.353 20 C C 0.064 175.076 174.990 0.035 0.000 1.070 20 C CA -1.016 58.032 59.018 0.049 0.000 1.497 20 C CB -1.632 26.137 27.740 0.049 0.000 1.951 20 C HN 0.507 nan 8.230 nan 0.000 0.493 21 V N 3.015 122.971 119.914 0.071 0.000 2.525 21 V HA 0.310 4.430 4.120 0.000 0.000 0.299 21 V C -0.186 175.980 176.094 0.120 0.000 1.034 21 V CA -0.429 61.929 62.300 0.097 0.000 0.863 21 V CB 1.756 33.672 31.823 0.155 0.000 0.999 21 V HN 0.681 nan 8.190 nan 0.000 0.423 22 E N 2.923 123.187 120.200 0.106 0.000 2.354 22 E HA 0.243 4.593 4.350 0.000 0.000 0.269 22 E C -0.021 176.637 176.600 0.097 0.000 1.036 22 E CA 0.173 56.625 56.400 0.087 0.000 0.876 22 E CB 0.354 30.091 29.700 0.062 0.000 1.009 22 E HN 0.685 nan 8.360 nan 0.000 0.416 23 D N 1.982 122.432 120.400 0.083 0.000 2.740 23 D HA -0.183 4.458 4.640 0.000 0.000 0.231 23 D C -0.705 175.652 176.300 0.094 0.000 1.194 23 D CA 0.997 55.044 54.000 0.077 0.000 0.673 23 D CB -1.393 39.444 40.800 0.061 0.000 0.995 23 D HN 0.387 nan 8.370 nan 0.000 0.411 24 S N 0.054 115.822 115.700 0.114 0.000 2.592 24 S HA 0.521 4.991 4.470 0.000 0.000 0.271 24 S C 0.317 174.969 174.600 0.086 0.000 1.326 24 S CA -0.387 57.888 58.200 0.125 0.000 1.024 24 S CB 2.701 66.004 63.200 0.170 0.000 0.921 24 S HN 0.506 nan 8.310 nan 0.000 0.527 25 K N -0.573 119.862 120.400 0.059 0.000 2.533 25 K HA 0.465 4.785 4.320 0.000 0.000 0.272 25 K C -1.426 175.167 176.600 -0.011 0.000 0.985 25 K CA -0.791 55.513 56.287 0.029 0.000 0.876 25 K CB 0.727 33.242 32.500 0.025 0.000 1.452 25 K HN 0.392 nan 8.250 nan 0.000 0.439 26 D N -0.026 120.362 120.400 -0.021 0.000 2.811 26 D HA -0.129 4.511 4.640 0.000 0.000 0.231 26 D C -0.240 175.995 176.300 -0.110 0.000 1.157 26 D CA 0.792 54.757 54.000 -0.058 0.000 0.716 26 D CB -1.341 39.415 40.800 -0.075 0.000 1.077 26 D HN 0.380 nan 8.370 nan 0.000 0.428 27 V N 0.978 120.847 119.914 -0.075 0.000 2.617 27 V HA 0.003 4.123 4.120 0.000 0.000 0.304 27 V C 0.985 176.967 176.094 -0.187 0.000 1.040 27 V CA 0.461 62.678 62.300 -0.138 0.000 1.149 27 V CB 1.021 32.870 31.823 0.044 0.000 0.914 27 V HN 0.250 nan 8.190 nan 0.000 0.487 28 N N 4.433 122.913 118.700 -0.368 0.000 2.558 28 N HA 0.328 5.068 4.740 0.000 0.000 0.285 28 N C -1.384 173.873 175.510 -0.422 0.000 1.112 28 N CA -0.281 52.576 53.050 -0.323 0.000 0.857 28 N CB 1.979 40.302 38.487 -0.274 0.000 1.376 28 N HN 0.318 nan 8.380 nan 0.000 0.526 29 V N 3.299 122.943 119.914 -0.450 0.000 2.384 29 V HA 0.409 4.529 4.120 0.000 0.000 0.287 29 V C -0.026 175.769 176.094 -0.497 0.000 1.020 29 V CA -0.904 61.074 62.300 -0.535 0.000 0.850 29 V CB 1.205 32.541 31.823 -0.810 0.000 0.987 29 V HN 0.630 nan 8.190 nan 0.000 0.436 30 N N 4.095 122.541 118.700 -0.423 0.000 2.476 30 N HA 0.476 5.216 4.740 0.000 0.000 0.257 30 N C -1.152 174.205 175.510 -0.256 0.000 0.970 30 N CA -0.363 52.525 53.050 -0.270 0.000 0.938 30 N CB 0.669 39.074 38.487 -0.136 0.000 1.144 30 N HN 0.443 nan 8.380 nan 0.000 0.500 31 F N 1.605 121.583 119.950 0.047 0.000 2.411 31 F HA 0.345 4.872 4.527 0.000 0.000 0.350 31 F C 0.954 176.783 175.800 0.047 0.000 1.114 31 F CA -0.551 57.484 58.000 0.059 0.000 1.135 31 F CB 1.163 40.201 39.000 0.064 0.000 1.120 31 F HN 0.381 nan 8.300 nan 0.000 0.495 32 E N 1.551 121.891 120.200 0.234 0.000 2.299 32 E HA 0.323 4.673 4.350 0.000 0.000 0.260 32 E C 0.669 177.354 176.600 0.141 0.000 0.944 32 E CA -0.664 55.824 56.400 0.147 0.000 0.815 32 E CB 1.682 31.442 29.700 0.099 0.000 1.252 32 E HN 0.423 nan 8.360 nan 0.000 0.418 33 K N -0.373 120.083 120.400 0.094 0.000 2.074 33 K HA -0.126 4.194 4.320 0.000 0.000 0.209 33 K C 0.850 177.505 176.600 0.091 0.000 1.048 33 K CA 1.968 58.301 56.287 0.077 0.000 0.926 33 K CB 0.057 32.585 32.500 0.047 0.000 0.713 33 K HN 0.415 nan 8.250 nan 0.000 0.444 34 S N -1.437 114.314 115.700 0.084 0.000 2.846 34 S HA 0.260 4.730 4.470 0.000 0.000 0.249 34 S C -0.236 174.421 174.600 0.095 0.000 1.028 34 S CA -0.796 57.450 58.200 0.077 0.000 1.043 34 S CB 0.481 63.696 63.200 0.025 0.000 0.990 34 S HN 0.139 nan 8.310 nan 0.000 0.564 35 K N 0.566 121.039 120.400 0.122 0.000 2.532 35 K HA 0.683 5.003 4.320 0.000 0.000 0.265 35 K C -2.361 174.336 176.600 0.161 0.000 0.948 35 K CA -0.960 55.402 56.287 0.126 0.000 0.842 35 K CB 1.902 34.453 32.500 0.085 0.000 1.392 35 K HN 0.151 nan 8.250 nan 0.000 0.436 36 L N 1.674 122.996 121.223 0.165 0.000 2.410 36 L HA 0.583 4.923 4.340 0.000 0.000 0.270 36 L C -1.598 175.328 176.870 0.094 0.000 0.983 36 L CA 0.196 55.131 54.840 0.158 0.000 0.822 36 L CB 2.419 44.633 42.059 0.258 0.000 1.285 36 L HN 0.665 nan 8.230 nan 0.000 0.409 37 T N 5.344 119.890 114.554 -0.012 0.000 2.840 37 T HA 0.508 4.858 4.350 0.000 0.000 0.287 37 T C -1.355 173.262 174.700 -0.139 0.000 0.991 37 T CA -0.079 61.986 62.100 -0.058 0.000 0.964 37 T CB 0.674 69.494 68.868 -0.081 0.000 0.954 37 T HN 0.406 nan 8.240 nan 0.000 0.438 38 F N 3.587 123.315 119.950 -0.369 0.000 2.507 38 F HA 0.705 5.232 4.527 0.000 0.000 0.325 38 F C -0.255 175.274 175.800 -0.451 0.000 1.116 38 F CA -0.414 57.252 58.000 -0.556 0.000 0.930 38 F CB 1.375 39.700 39.000 -1.125 0.000 1.146 38 F HN 0.572 nan 8.300 nan 0.000 0.447 39 S N 5.068 120.056 115.700 -1.188 0.000 2.564 39 S HA 0.900 5.370 4.470 0.000 0.000 0.274 39 S C -0.770 173.255 174.600 -0.959 0.000 1.124 39 S CA -0.315 57.337 58.200 -0.913 0.000 0.869 39 S CB 1.150 64.074 63.200 -0.461 0.000 1.105 39 S HN 1.654 nan 8.310 nan 0.000 0.472 40 C N 0.449 119.405 119.300 -0.573 0.000 3.165 40 C HA 0.660 5.120 4.460 0.000 0.000 0.345 40 C C -2.004 172.915 174.990 -0.119 0.000 1.367 40 C CA -1.141 57.681 59.018 -0.327 0.000 1.205 40 C CB -0.546 27.003 27.740 -0.318 0.000 1.447 40 C HN 1.049 nan 8.230 nan 0.000 0.451 41 L N 1.702 122.899 121.223 -0.042 0.000 2.325 41 L HA 0.768 5.108 4.340 0.000 0.000 0.278 41 L C 0.651 177.590 176.870 0.115 0.000 1.023 41 L CA -0.081 54.766 54.840 0.013 0.000 0.811 41 L CB 1.763 43.814 42.059 -0.013 0.000 1.249 41 L HN 1.111 nan 8.230 nan 0.000 0.431 42 G N 0.483 109.391 108.800 0.180 0.000 2.470 42 G HA2 0.604 4.564 3.960 0.000 0.000 0.320 42 G HA3 0.604 4.564 3.960 0.000 0.000 0.320 42 G C -0.098 174.895 174.900 0.155 0.000 1.245 42 G CA -0.053 45.184 45.100 0.228 0.000 0.935 42 G HN 0.936 nan 8.290 nan 0.000 0.476 43 G N 0.912 109.778 108.800 0.109 0.000 2.855 43 G HA2 0.041 4.001 3.960 0.000 0.000 0.352 43 G HA3 0.041 4.001 3.960 0.000 0.000 0.352 43 G C 1.221 176.157 174.900 0.060 0.000 1.415 43 G CA 0.479 45.622 45.100 0.072 0.000 0.871 43 G HN 1.927 nan 8.290 nan 0.000 0.543 44 S N -1.226 114.500 115.700 0.044 0.000 2.555 44 S HA 0.058 4.528 4.470 0.000 0.000 0.230 44 S C 1.237 175.859 174.600 0.037 0.000 0.978 44 S CA 1.528 59.749 58.200 0.035 0.000 0.934 44 S CB 0.310 63.526 63.200 0.026 0.000 0.766 44 S HN 0.672 nan 8.310 nan 0.000 0.533 45 D N 1.591 122.022 120.400 0.052 0.000 2.340 45 D HA 0.093 4.733 4.640 0.000 0.000 0.217 45 D C -0.452 175.892 176.300 0.073 0.000 1.081 45 D CA -0.087 53.950 54.000 0.061 0.000 0.842 45 D CB -0.322 40.524 40.800 0.076 0.000 0.934 45 D HN 0.153 nan 8.370 nan 0.000 0.511 46 N N 0.525 119.264 118.700 0.065 0.000 2.714 46 N HA -0.266 4.475 4.740 0.000 0.000 0.253 46 N C -0.588 174.943 175.510 0.035 0.000 1.024 46 N CA 0.294 53.367 53.050 0.038 0.000 0.726 46 N CB -2.124 36.363 38.487 -0.001 0.000 0.908 46 N HN 0.271 nan 8.380 nan 0.000 0.542 47 F N 1.240 121.139 119.950 -0.085 0.000 2.541 47 F HA 0.110 4.637 4.527 0.000 0.000 0.378 47 F C 1.104 176.746 175.800 -0.264 0.000 1.068 47 F CA -0.167 57.732 58.000 -0.168 0.000 1.199 47 F CB 0.445 39.339 39.000 -0.177 0.000 1.091 47 F HN -0.077 nan 8.300 nan 0.000 0.555 48 K N 5.592 125.607 120.400 -0.641 0.000 2.297 48 K HA 0.196 4.516 4.320 0.000 0.000 0.286 48 K C -1.041 175.224 176.600 -0.557 0.000 1.053 48 K CA -0.181 55.824 56.287 -0.470 0.000 0.940 48 K CB 0.538 32.811 32.500 -0.379 0.000 1.019 48 K HN 0.698 nan 8.250 nan 0.000 0.475 49 H N 1.427 120.396 119.070 -0.168 0.000 2.524 49 H HA 0.484 5.040 4.556 0.000 0.000 0.353 49 H C -1.266 173.929 175.328 -0.221 0.000 1.136 49 H CA -0.975 55.002 56.048 -0.118 0.000 1.193 49 H CB 1.574 31.359 29.762 0.039 0.000 1.558 49 H HN 0.217 nan 8.280 nan 0.000 0.515 50 L N 3.047 124.233 121.223 -0.062 0.000 2.516 50 L HA 0.431 4.771 4.340 0.000 0.000 0.267 50 L C -1.637 175.119 176.870 -0.189 0.000 0.957 50 L CA -0.389 54.356 54.840 -0.159 0.000 0.860 50 L CB 1.543 43.511 42.059 -0.151 0.000 1.265 50 L HN 0.652 nan 8.230 nan 0.000 0.403 51 N N 3.700 122.279 118.700 -0.201 0.000 2.354 51 N HA 0.633 5.373 4.740 0.000 0.000 0.287 51 N C -1.587 173.885 175.510 -0.063 0.000 1.016 51 N CA -0.648 52.237 53.050 -0.276 0.000 0.871 51 N CB 2.015 40.276 38.487 -0.377 0.000 1.299 51 N HN 0.529 nan 8.380 nan 0.000 0.482 52 E N 1.901 122.132 120.200 0.052 0.000 2.246 52 E HA 0.538 4.888 4.350 0.000 0.000 0.266 52 E C -0.896 175.851 176.600 0.244 0.000 0.880 52 E CA -0.679 55.795 56.400 0.123 0.000 0.762 52 E CB 2.154 31.893 29.700 0.065 0.000 1.180 52 E HN 0.563 nan 8.360 nan 0.000 0.416 53 I N -0.950 119.763 120.570 0.240 0.000 2.656 53 I HA 0.492 4.662 4.170 0.000 0.000 0.292 53 I C -0.954 175.257 176.117 0.157 0.000 1.144 53 I CA -1.023 60.417 61.300 0.233 0.000 1.038 53 I CB 2.336 40.512 38.000 0.293 0.000 1.244 53 I HN 0.187 nan 8.210 nan 0.000 0.420 54 D N 6.938 127.405 120.400 0.112 0.000 2.312 54 D HA 0.379 5.019 4.640 0.000 0.000 0.252 54 D C -0.089 176.257 176.300 0.077 0.000 1.150 54 D CA -0.004 54.043 54.000 0.078 0.000 0.870 54 D CB 2.172 42.996 40.800 0.040 0.000 1.153 54 D HN 0.449 nan 8.370 nan 0.000 0.457 55 L N 2.266 123.547 121.223 0.097 0.000 2.417 55 L HA 0.086 4.426 4.340 0.000 0.000 0.268 55 L C 1.671 178.515 176.870 -0.043 0.000 1.158 55 L CA -0.712 54.209 54.840 0.134 0.000 0.819 55 L CB 0.483 42.713 42.059 0.285 0.000 1.112 55 L HN 0.381 nan 8.230 nan 0.000 0.458 56 F N 1.469 121.217 119.950 -0.337 0.000 2.095 56 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 56 F C 1.095 176.424 175.800 -0.785 0.000 1.104 56 F CA 1.356 58.999 58.000 -0.595 0.000 1.232 56 F CB -0.016 38.546 39.000 -0.730 0.000 0.987 56 F HN 0.423 nan 8.300 nan 0.000 0.475 57 H N -2.090 116.348 119.070 -1.054 0.000 2.731 57 H HA 0.367 4.923 4.556 0.000 0.000 0.368 57 H C -0.220 175.018 175.328 -0.151 0.000 1.168 57 H CA -0.907 54.720 56.048 -0.702 0.000 1.181 57 H CB 1.231 30.542 29.762 -0.752 0.000 1.743 57 H HN 0.210 nan 8.280 nan 0.000 0.547 58 C N 2.658 122.030 119.300 0.119 0.000 2.689 58 C HA 0.534 4.994 4.460 0.000 0.000 0.409 58 C C 0.704 175.816 174.990 0.204 0.000 1.293 58 C CA -0.672 58.422 59.018 0.128 0.000 2.136 58 C CB -1.546 26.229 27.740 0.059 0.000 2.719 58 C HN 0.682 nan 8.230 nan 0.000 0.644 59 I N -0.981 119.681 120.570 0.153 0.000 3.170 59 I HA 0.618 4.788 4.170 0.000 0.000 0.312 59 I C -0.739 175.383 176.117 0.010 0.000 1.085 59 I CA -0.519 60.831 61.300 0.083 0.000 0.999 59 I CB 1.660 39.703 38.000 0.071 0.000 1.233 59 I HN 0.567 nan 8.210 nan 0.000 0.467 60 D N 2.724 123.087 120.400 -0.062 0.000 2.467 60 D HA 0.392 5.032 4.640 0.000 0.000 0.220 60 D C -1.945 174.300 176.300 -0.091 0.000 1.103 60 D CA -2.482 51.478 54.000 -0.067 0.000 0.886 60 D CB 1.433 42.176 40.800 -0.094 0.000 1.025 60 D HN 0.238 nan 8.370 nan 0.000 0.514 61 P HA -0.123 nan 4.420 nan 0.000 0.216 61 P C 0.819 178.108 177.300 -0.019 0.000 1.153 61 P CA 0.930 64.037 63.100 0.011 0.000 0.858 61 P CB 0.267 32.038 31.700 0.118 0.000 0.789 62 N N -0.902 117.796 118.700 -0.003 0.000 2.550 62 N HA -0.105 4.635 4.740 0.000 0.000 0.186 62 N C 0.660 176.155 175.510 -0.025 0.000 1.110 62 N CA 0.967 54.021 53.050 0.007 0.000 0.912 62 N CB -0.332 38.163 38.487 0.012 0.000 0.968 62 N HN 0.214 nan 8.380 nan 0.000 0.448 63 D N -0.667 119.687 120.400 -0.076 0.000 2.535 63 D HA 0.171 4.811 4.640 0.000 0.000 0.229 63 D C -0.697 175.518 176.300 -0.141 0.000 1.238 63 D CA -0.060 53.895 54.000 -0.076 0.000 0.824 63 D CB 0.480 41.242 40.800 -0.063 0.000 1.045 63 D HN -0.170 nan 8.370 nan 0.000 0.500 64 S N -0.049 115.472 115.700 -0.298 0.000 2.593 64 S HA 0.700 5.170 4.470 0.000 0.000 0.297 64 S C -0.308 174.018 174.600 -0.458 0.000 1.112 64 S CA -0.761 57.081 58.200 -0.596 0.000 1.043 64 S CB 1.765 64.185 63.200 -1.301 0.000 1.054 64 S HN 0.226 nan 8.310 nan 0.000 0.516 65 K N 0.809 121.073 120.400 -0.227 0.000 2.466 65 K HA 0.604 4.924 4.320 0.000 0.000 0.277 65 K C -1.512 175.350 176.600 0.437 0.000 1.039 65 K CA -1.054 55.358 56.287 0.209 0.000 0.904 65 K CB 1.306 33.848 32.500 0.069 0.000 1.506 65 K HN 0.819 nan 8.250 nan 0.000 0.441 66 H N -0.596 118.655 119.070 0.303 0.000 2.930 66 H HA 0.463 5.020 4.556 0.000 0.000 0.371 66 H C -1.756 173.680 175.328 0.179 0.000 1.169 66 H CA -0.952 55.257 56.048 0.268 0.000 1.157 66 H CB 2.235 32.178 29.762 0.302 0.000 1.789 66 H HN 0.792 nan 8.280 nan 0.000 0.547 67 K N 2.624 123.117 120.400 0.154 0.000 2.318 67 K HA 0.575 4.895 4.320 0.000 0.000 0.249 67 K C -0.993 175.713 176.600 0.176 0.000 0.942 67 K CA -1.028 55.303 56.287 0.074 0.000 0.808 67 K CB 3.108 35.650 32.500 0.069 0.000 1.189 67 K HN 0.672 nan 8.250 nan 0.000 0.428 68 R N 1.570 122.155 120.500 0.142 0.000 2.740 68 R HA 0.410 4.750 4.340 0.000 0.000 0.282 68 R C -1.140 175.227 176.300 0.113 0.000 0.969 68 R CA -0.266 55.936 56.100 0.170 0.000 0.918 68 R CB 2.065 32.485 30.300 0.199 0.000 1.175 68 R HN 1.064 nan 8.270 nan 0.000 0.464 69 T N -1.528 113.092 114.554 0.111 0.000 2.778 69 T HA 0.231 4.581 4.350 0.000 0.000 0.293 69 T C 0.139 174.890 174.700 0.085 0.000 1.144 69 T CA -0.783 61.366 62.100 0.082 0.000 1.010 69 T CB 1.302 70.211 68.868 0.068 0.000 1.325 69 T HN 0.416 nan 8.240 nan 0.000 0.515 70 D N -0.410 120.030 120.400 0.067 0.000 2.350 70 D HA 0.070 4.710 4.640 0.000 0.000 0.216 70 D C 1.826 178.167 176.300 0.069 0.000 0.968 70 D CA 0.752 54.791 54.000 0.065 0.000 0.894 70 D CB 0.068 40.898 40.800 0.050 0.000 0.909 70 D HN 0.445 nan 8.370 nan 0.000 0.520 71 R N -0.511 120.030 120.500 0.069 0.000 2.167 71 R HA 0.147 4.487 4.340 0.000 0.000 0.201 71 R C 0.691 177.038 176.300 0.079 0.000 1.024 71 R CA 0.488 56.627 56.100 0.065 0.000 1.053 71 R CB 0.531 30.862 30.300 0.052 0.000 0.987 71 R HN 0.128 nan 8.270 nan 0.000 0.493 72 S N -0.933 114.824 115.700 0.095 0.000 2.669 72 S HA 0.402 4.872 4.470 0.000 0.000 0.266 72 S C -1.497 173.191 174.600 0.146 0.000 1.149 72 S CA -1.002 57.265 58.200 0.111 0.000 0.842 72 S CB 1.039 64.289 63.200 0.083 0.000 1.160 72 S HN -0.045 nan 8.310 nan 0.000 0.487 73 I N 1.414 122.083 120.570 0.164 0.000 2.410 73 I HA 0.535 4.706 4.170 0.000 0.000 0.286 73 I C -1.154 175.087 176.117 0.208 0.000 1.009 73 I CA -0.374 61.063 61.300 0.227 0.000 1.111 73 I CB 1.598 39.787 38.000 0.314 0.000 1.262 73 I HN 0.666 nan 8.210 nan 0.000 0.443 74 L N 7.189 128.542 121.223 0.216 0.000 2.264 74 L HA 0.581 4.921 4.340 0.000 0.000 0.289 74 L C -0.745 176.294 176.870 0.281 0.000 1.044 74 L CA 0.103 55.066 54.840 0.205 0.000 0.807 74 L CB 0.764 42.933 42.059 0.184 0.000 1.192 74 L HN 0.666 nan 8.230 nan 0.000 0.425 75 C N 3.986 123.447 119.300 0.269 0.000 2.341 75 C HA 0.516 4.977 4.460 0.000 0.000 0.338 75 C C 0.089 175.180 174.990 0.168 0.000 1.257 75 C CA -0.952 58.270 59.018 0.342 0.000 1.883 75 C CB 0.522 28.517 27.740 0.425 0.000 2.334 75 C HN 0.928 nan 8.230 nan 0.000 0.524 76 C N 6.614 125.957 119.300 0.073 0.000 2.293 76 C HA 0.646 5.106 4.460 0.000 0.000 0.323 76 C C -0.445 174.353 174.990 -0.320 0.000 1.240 76 C CA -0.555 58.298 59.018 -0.276 0.000 1.497 76 C CB -1.488 26.131 27.740 -0.202 0.000 2.171 76 C HN 0.845 nan 8.230 nan 0.000 0.465 77 L N 6.413 127.400 121.223 -0.394 0.000 2.282 77 L HA 0.562 4.902 4.340 0.000 0.000 0.288 77 L C 0.576 177.243 176.870 -0.337 0.000 1.033 77 L CA -0.525 54.099 54.840 -0.360 0.000 0.807 77 L CB 0.565 42.475 42.059 -0.247 0.000 1.209 77 L HN 0.546 nan 8.230 nan 0.000 0.423 78 R N 3.761 124.073 120.500 -0.314 0.000 2.296 78 R HA 0.159 4.499 4.340 0.000 0.000 0.323 78 R C -0.356 175.724 176.300 -0.367 0.000 1.067 78 R CA -0.302 55.524 56.100 -0.457 0.000 0.946 78 R CB 0.503 30.605 30.300 -0.329 0.000 0.991 78 R HN 0.583 nan 8.270 nan 0.000 0.448 79 K N 1.796 121.934 120.400 -0.436 0.000 2.484 79 K HA -0.029 4.291 4.320 0.000 0.000 0.280 79 K C 1.381 177.903 176.600 -0.131 0.000 1.013 79 K CA 0.446 56.618 56.287 -0.192 0.000 1.029 79 K CB 0.516 32.901 32.500 -0.191 0.000 0.902 79 K HN 0.750 nan 8.250 nan 0.000 0.481 80 G N 2.566 111.361 108.800 -0.009 0.000 2.479 80 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 80 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 80 G C 0.306 175.169 174.900 -0.062 0.000 1.115 80 G CA 0.673 45.754 45.100 -0.031 0.000 0.757 80 G HN 0.705 nan 8.290 nan 0.000 0.560 81 E N -0.065 120.092 120.200 -0.072 0.000 2.281 81 E HA 0.397 4.747 4.350 0.000 0.000 0.266 81 E C -0.558 175.991 176.600 -0.086 0.000 0.893 81 E CA -0.584 55.767 56.400 -0.081 0.000 0.798 81 E CB 1.231 30.879 29.700 -0.087 0.000 1.245 81 E HN 0.012 nan 8.360 nan 0.000 0.410 82 S N 3.008 118.646 115.700 -0.104 0.000 2.573 82 S HA 0.235 4.705 4.470 0.000 0.000 0.297 82 S C 1.224 175.797 174.600 -0.045 0.000 1.280 82 S CA 1.546 59.674 58.200 -0.119 0.000 1.061 82 S CB 0.219 63.358 63.200 -0.102 0.000 0.812 82 S HN 1.100 nan 8.310 nan 0.000 0.500 83 G N 2.842 111.603 108.800 -0.064 0.000 2.184 83 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 83 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 83 G C 0.096 175.196 174.900 0.333 0.000 0.975 83 G CA 0.528 45.716 45.100 0.147 0.000 0.642 83 G HN 0.921 nan 8.290 nan 0.000 0.536 84 Q N 0.667 120.588 119.800 0.201 0.000 2.304 84 Q HA 0.314 4.654 4.340 0.000 0.000 0.315 84 Q C 0.561 176.930 176.000 0.615 0.000 1.075 84 Q CA 0.775 56.732 55.803 0.258 0.000 0.988 84 Q CB 0.320 29.188 28.738 0.216 0.000 1.146 84 Q HN 0.318 nan 8.270 nan 0.000 0.383 85 S N 3.456 119.479 115.700 0.540 0.000 2.452 85 S HA 0.329 4.799 4.470 0.000 0.000 0.284 85 S C -1.627 173.401 174.600 0.714 0.000 1.171 85 S CA -0.615 57.936 58.200 0.584 0.000 1.064 85 S CB 0.327 63.732 63.200 0.340 0.000 0.967 85 S HN 0.494 nan 8.310 nan 0.000 0.484 86 W N 6.909 128.462 121.300 0.421 0.000 2.394 86 W HA 0.385 5.046 4.660 0.001 0.000 0.312 86 W C -1.650 175.014 176.519 0.242 0.000 0.981 86 W CA -2.012 55.537 57.345 0.341 0.000 1.519 86 W CB 0.987 30.718 29.460 0.452 0.000 1.304 86 W HN 0.570 nan 8.180 nan 0.000 0.412 87 P HA -0.053 nan 4.420 nan 0.000 0.225 87 P C -0.005 177.344 177.300 0.081 0.000 1.156 87 P CA 1.127 64.256 63.100 0.049 0.000 0.787 87 P CB 0.806 32.418 31.700 -0.146 0.000 0.802 88 R N -2.464 117.939 120.500 -0.162 0.000 2.766 88 R HA 0.460 4.800 4.340 0.000 0.000 0.270 88 R C 0.065 176.173 176.300 -0.320 0.000 1.035 88 R CA -0.914 55.129 56.100 -0.095 0.000 0.911 88 R CB 0.243 30.418 30.300 -0.207 0.000 1.243 88 R HN -0.233 nan 8.270 nan 0.000 0.460 89 L N 0.359 121.223 121.223 -0.598 0.000 2.354 89 L HA 0.183 4.523 4.340 0.000 0.000 0.212 89 L C 0.305 177.112 176.870 -0.104 0.000 1.091 89 L CA 1.445 55.943 54.840 -0.570 0.000 0.828 89 L CB 0.342 41.694 42.059 -1.179 0.000 0.973 89 L HN 0.925 nan 8.230 nan 0.000 0.461 90 T N -4.158 110.327 114.554 -0.116 0.000 2.943 90 T HA 0.261 4.611 4.350 0.000 0.000 0.284 90 T C 0.884 175.630 174.700 0.076 0.000 1.015 90 T CA -0.482 61.610 62.100 -0.013 0.000 1.042 90 T CB 1.865 70.704 68.868 -0.048 0.000 1.055 90 T HN -0.033 nan 8.240 nan 0.000 0.500 91 K N 0.590 121.015 120.400 0.040 0.000 2.026 91 K HA -0.027 4.294 4.320 0.000 0.000 0.208 91 K C 0.724 177.354 176.600 0.051 0.000 1.048 91 K CA 1.440 57.731 56.287 0.007 0.000 0.929 91 K CB -0.115 32.352 32.500 -0.055 0.000 0.713 91 K HN 0.678 nan 8.250 nan 0.000 0.439 92 E N 0.063 120.278 120.200 0.025 0.000 2.283 92 E HA 0.122 4.472 4.350 0.000 0.000 0.267 92 E C 0.703 177.310 176.600 0.012 0.000 1.045 92 E CA -0.246 56.165 56.400 0.018 0.000 0.884 92 E CB 1.131 30.835 29.700 0.007 0.000 1.106 92 E HN 0.127 nan 8.360 nan 0.000 0.408 93 R N 0.704 121.208 120.500 0.007 0.000 2.115 93 R HA 0.045 4.386 4.340 0.000 0.000 0.226 93 R C 0.618 176.905 176.300 -0.021 0.000 1.100 93 R CA 0.618 56.713 56.100 -0.009 0.000 0.980 93 R CB -0.043 30.255 30.300 -0.003 0.000 0.875 93 R HN 0.563 nan 8.270 nan 0.000 0.445 94 A N 3.188 125.999 122.820 -0.015 0.000 2.603 94 A HA -0.080 4.240 4.320 0.000 0.000 0.235 94 A C -0.101 177.458 177.584 -0.042 0.000 1.035 94 A CA 0.434 52.459 52.037 -0.019 0.000 0.755 94 A CB 0.118 19.113 19.000 -0.008 0.000 0.954 94 A HN 0.136 nan 8.150 nan 0.000 0.511 95 K N 2.882 123.254 120.400 -0.046 0.000 2.144 95 K HA 0.558 4.878 4.320 0.000 0.000 0.270 95 K C -0.920 175.613 176.600 -0.112 0.000 1.005 95 K CA -0.278 55.962 56.287 -0.078 0.000 0.932 95 K CB 0.884 33.352 32.500 -0.053 0.000 1.021 95 K HN 0.531 nan 8.250 nan 0.000 0.462 96 L N 2.398 123.488 121.223 -0.222 0.000 2.307 96 L HA 0.251 4.591 4.340 0.000 0.000 0.284 96 L C 1.545 178.220 176.870 -0.325 0.000 1.023 96 L CA -0.652 53.975 54.840 -0.355 0.000 0.810 96 L CB 1.304 42.895 42.059 -0.781 0.000 1.231 96 L HN 0.794 nan 8.230 nan 0.000 0.423 97 N N 2.471 121.092 118.700 -0.132 0.000 2.512 97 N HA -0.132 4.608 4.740 0.000 0.000 0.183 97 N C 1.007 176.573 175.510 0.093 0.000 1.073 97 N CA 0.582 53.637 53.050 0.009 0.000 0.911 97 N CB 0.130 38.677 38.487 0.100 0.000 0.964 97 N HN 0.835 nan 8.380 nan 0.000 0.447 98 W N -0.090 121.265 121.300 0.092 0.000 3.127 98 W HA 0.444 5.105 4.660 0.000 0.000 0.344 98 W C -0.362 176.217 176.519 0.099 0.000 1.151 98 W CA -0.643 56.764 57.345 0.103 0.000 1.765 98 W CB -0.189 29.349 29.460 0.130 0.000 1.085 98 W HN -0.100 nan 8.180 nan 0.000 0.596 99 L N 3.295 124.338 121.223 -0.300 0.000 2.322 99 L HA 0.590 4.930 4.340 0.000 0.000 0.281 99 L C -0.091 176.749 176.870 -0.050 0.000 1.014 99 L CA -0.680 54.012 54.840 -0.247 0.000 0.815 99 L CB 1.814 43.451 42.059 -0.703 0.000 1.247 99 L HN 0.068 nan 8.230 nan 0.000 0.421 100 S N 2.802 118.549 115.700 0.079 0.000 2.607 100 S HA 0.715 5.185 4.470 0.000 0.000 0.273 100 S C -0.846 173.747 174.600 -0.013 0.000 1.148 100 S CA -0.934 57.295 58.200 0.049 0.000 0.833 100 S CB 1.224 64.444 63.200 0.032 0.000 1.130 100 S HN 0.414 nan 8.310 nan 0.000 0.470 101 V N 1.988 121.705 119.914 -0.328 0.000 2.637 101 V HA 0.226 4.346 4.120 0.000 0.000 0.296 101 V C 0.166 175.814 176.094 -0.744 0.000 1.046 101 V CA -0.063 61.724 62.300 -0.854 0.000 1.066 101 V CB 0.869 31.798 31.823 -1.489 0.000 0.968 101 V HN 0.972 nan 8.190 nan 0.000 0.483 102 D N 3.589 123.694 120.400 -0.491 0.000 2.483 102 D HA 0.173 4.813 4.640 0.000 0.000 0.220 102 D C 0.689 176.835 176.300 -0.255 0.000 1.173 102 D CA -0.063 53.796 54.000 -0.234 0.000 0.964 102 D CB 0.144 40.943 40.800 -0.002 0.000 1.046 102 D HN 0.444 nan 8.370 nan 0.000 0.517 103 F N 1.580 121.478 119.950 -0.087 0.000 2.502 103 F HA -0.047 4.480 4.527 0.000 0.000 0.298 103 F C 2.337 178.107 175.800 -0.050 0.000 1.111 103 F CA 0.273 58.230 58.000 -0.073 0.000 1.445 103 F CB -0.122 38.808 39.000 -0.117 0.000 1.081 103 F HN 0.410 nan 8.300 nan 0.000 0.558 104 N N 0.199 118.930 118.700 0.052 0.000 2.331 104 N HA -0.153 4.588 4.740 0.000 0.000 0.180 104 N C 1.232 176.661 175.510 -0.136 0.000 1.019 104 N CA 0.949 53.983 53.050 -0.028 0.000 0.881 104 N CB 0.033 38.491 38.487 -0.049 0.000 0.972 104 N HN 0.216 nan 8.380 nan 0.000 0.435 105 N N -0.609 117.920 118.700 -0.285 0.000 2.197 105 N HA -0.024 4.716 4.740 0.000 0.000 0.201 105 N C -0.452 174.785 175.510 -0.455 0.000 1.148 105 N CA -0.265 52.428 53.050 -0.594 0.000 0.883 105 N CB 0.230 37.882 38.487 -1.391 0.000 1.012 105 N HN 0.313 nan 8.380 nan 0.000 0.507 106 W N 2.758 123.855 121.300 -0.337 0.000 2.193 106 W HA 0.079 4.739 4.660 -0.000 0.000 0.338 106 W C -0.468 176.024 176.519 -0.046 0.000 1.310 106 W CA 0.786 58.040 57.345 -0.152 0.000 1.243 106 W CB 0.450 29.824 29.460 -0.143 0.000 1.165 106 W HN -0.211 nan 8.180 nan 0.000 0.566 107 K N 3.049 123.136 120.400 -0.521 0.000 2.546 107 K HA 0.085 4.405 4.320 0.000 0.000 0.264 107 K C -1.313 175.074 176.600 -0.355 0.000 0.937 107 K CA -0.813 55.338 56.287 -0.227 0.000 0.833 107 K CB 1.636 34.101 32.500 -0.058 0.000 1.378 107 K HN 0.116 nan 8.250 nan 0.000 0.432 108 D N 2.878 123.189 120.400 -0.148 0.000 2.767 108 D HA 0.047 4.687 4.640 0.000 0.000 0.241 108 D C 0.920 177.081 176.300 -0.233 0.000 1.187 108 D CA -0.250 53.609 54.000 -0.236 0.000 0.999 108 D CB -0.018 40.736 40.800 -0.076 0.000 1.042 108 D HN 0.513 nan 8.370 nan 0.000 0.510 109 W N 1.070 122.312 121.300 -0.096 0.000 2.424 109 W HA -0.119 4.541 4.660 0.000 0.000 0.264 109 W C 0.469 176.978 176.519 -0.016 0.000 1.229 109 W CA 0.135 57.448 57.345 -0.052 0.000 1.208 109 W CB -0.579 28.847 29.460 -0.057 0.000 1.127 109 W HN 0.118 nan 8.180 nan 0.000 0.588 110 E N 0.000 119.884 120.200 -0.527 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.178 56.400 -0.369 0.000 0.976 110 E CB 0.000 29.255 29.700 -0.742 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440