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 1ct1_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LARKREMAII 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 0.000 174.697 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.482 nan 4.420 nan 0.000 0.272 2 P C 0.204 177.502 177.300 -0.003 0.000 1.230 2 P CA -0.319 62.777 63.100 -0.006 0.000 0.788 2 P CB 0.686 32.386 31.700 -0.000 0.000 0.949 3 Q N 0.038 119.834 119.800 -0.007 0.000 2.214 3 Q HA 0.115 4.455 4.340 0.000 0.000 0.229 3 Q C -0.223 175.772 176.000 -0.008 0.000 0.835 3 Q CA -0.117 55.683 55.803 -0.006 0.000 0.953 3 Q CB 0.291 29.024 28.738 -0.008 0.000 1.131 3 Q HN 0.574 nan 8.270 nan 0.000 0.501 4 N N -1.612 117.082 118.700 -0.011 0.000 2.525 4 N HA 0.131 4.871 4.740 0.000 0.000 0.270 4 N C -0.135 175.365 175.510 -0.017 0.000 1.321 4 N CA -0.693 52.349 53.050 -0.014 0.000 0.797 4 N CB 0.278 38.755 38.487 -0.017 0.000 1.529 4 N HN -0.044 nan 8.380 nan 0.000 0.491 5 I N -0.218 120.338 120.570 -0.022 0.000 2.394 5 I HA -0.206 3.964 4.170 0.000 0.000 0.251 5 I C 0.994 177.089 176.117 -0.036 0.000 1.136 5 I CA 1.447 62.729 61.300 -0.030 0.000 1.425 5 I CB -0.071 37.905 38.000 -0.039 0.000 1.079 5 I HN 0.682 nan 8.210 nan 0.000 0.425 6 T N 0.480 115.013 114.554 -0.036 0.000 2.737 6 T HA -0.158 4.192 4.350 0.000 0.000 0.265 6 T C 1.446 176.124 174.700 -0.037 0.000 1.038 6 T CA 1.633 63.708 62.100 -0.041 0.000 1.144 6 T CB -0.312 68.532 68.868 -0.039 0.000 0.866 6 T HN 0.388 nan 8.240 nan 0.000 0.434 7 D N 1.038 121.419 120.400 -0.031 0.000 2.117 7 D HA -0.000 4.640 4.640 0.000 0.000 0.198 7 D C 2.090 178.373 176.300 -0.028 0.000 0.982 7 D CA 0.454 54.434 54.000 -0.033 0.000 0.828 7 D CB -0.502 40.280 40.800 -0.029 0.000 0.967 7 D HN 0.267 nan 8.370 nan 0.000 0.464 8 L N 0.235 121.453 121.223 -0.008 0.000 2.017 8 L HA -0.189 4.151 4.340 0.000 0.000 0.208 8 L C 2.496 179.413 176.870 0.078 0.000 1.073 8 L CA 1.447 56.307 54.840 0.033 0.000 0.745 8 L CB -0.345 41.737 42.059 0.039 0.000 0.894 8 L HN 0.087 nan 8.230 nan 0.000 0.432 9 c N 0.375 118.993 118.600 0.030 0.000 2.413 9 c HA -0.159 4.412 4.570 0.000 0.000 0.276 9 c C 2.989 177.102 174.090 0.039 0.000 1.248 9 c CA 0.864 57.209 56.329 0.027 0.000 1.742 9 c CB -1.217 41.257 42.510 -0.060 0.000 2.017 9 c HN 0.702 nan 8.230 nan 0.000 0.481 10 A N -0.841 121.962 122.820 -0.028 0.000 2.225 10 A HA -0.140 4.181 4.320 0.000 0.000 0.215 10 A C 1.834 179.331 177.584 -0.144 0.000 1.164 10 A CA 1.586 53.579 52.037 -0.073 0.000 0.710 10 A CB -0.548 18.408 19.000 -0.073 0.000 0.780 10 A HN 0.775 nan 8.150 nan 0.000 0.473 11 E N -1.924 118.150 120.200 -0.211 0.000 2.489 11 E HA 0.146 4.497 4.350 0.000 0.000 0.193 11 E C -0.606 175.507 176.600 -0.811 0.000 1.057 11 E CA 0.081 56.180 56.400 -0.502 0.000 0.866 11 E CB 0.058 29.380 29.700 -0.630 0.000 0.916 11 E HN 0.720 nan 8.360 nan 0.000 0.500 12 Y N -1.287 118.948 120.300 -0.108 0.000 2.659 12 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 12 Y C 0.289 176.099 175.900 -0.150 0.000 1.064 12 Y CA -1.150 56.910 58.100 -0.067 0.000 1.141 12 Y CB 0.917 39.394 38.460 0.029 0.000 1.316 12 Y HN -0.086 nan 8.280 nan 0.000 0.509 13 H N 1.571 120.807 119.070 0.277 0.000 2.473 13 H HA 0.206 4.763 4.556 0.000 0.000 0.327 13 H C -0.307 175.149 175.328 0.214 0.000 1.105 13 H CA -0.167 55.990 56.048 0.182 0.000 1.280 13 H CB 1.010 30.863 29.762 0.151 0.000 1.450 13 H HN 0.688 nan 8.280 nan 0.000 0.492 14 N N 1.188 120.033 118.700 0.242 0.000 2.754 14 N HA -0.156 4.584 4.740 0.000 0.000 0.248 14 N C 0.112 175.714 175.510 0.153 0.000 1.093 14 N CA 1.117 54.285 53.050 0.195 0.000 0.699 14 N CB -1.159 37.471 38.487 0.237 0.000 1.016 14 N HN 0.744 nan 8.380 nan 0.000 0.552 15 T N -2.643 111.945 114.554 0.056 0.000 2.922 15 T HA 0.685 5.035 4.350 0.000 0.000 0.281 15 T C -0.107 174.549 174.700 -0.075 0.000 1.005 15 T CA -0.604 61.453 62.100 -0.072 0.000 0.982 15 T CB 3.206 71.980 68.868 -0.156 0.000 1.158 15 T HN 0.237 nan 8.240 nan 0.000 0.566 16 Q N -0.135 119.597 119.800 -0.114 0.000 2.574 16 Q HA 0.347 4.687 4.340 0.000 0.000 0.265 16 Q C -2.028 173.881 176.000 -0.152 0.000 0.975 16 Q CA -0.788 54.936 55.803 -0.130 0.000 0.923 16 Q CB 1.820 30.468 28.738 -0.149 0.000 1.518 16 Q HN 0.662 nan 8.270 nan 0.000 0.401 17 I N 2.893 123.359 120.570 -0.173 0.000 2.440 17 I HA 0.326 4.496 4.170 0.000 0.000 0.294 17 I C -0.410 175.564 176.117 -0.238 0.000 0.995 17 I CA -0.039 61.173 61.300 -0.147 0.000 1.306 17 I CB 0.982 38.918 38.000 -0.105 0.000 1.407 17 I HN 0.666 nan 8.210 nan 0.000 0.501 18 H N 2.562 121.594 119.070 -0.064 0.000 2.609 18 H HA 0.368 4.924 4.556 0.000 0.000 0.344 18 H C -0.478 174.787 175.328 -0.105 0.000 1.040 18 H CA -0.319 55.702 56.048 -0.045 0.000 1.216 18 H CB 1.570 31.318 29.762 -0.023 0.000 1.529 18 H HN 0.426 nan 8.280 nan 0.000 0.519 19 T N 5.374 119.941 114.554 0.021 0.000 2.744 19 T HA 0.143 4.494 4.350 0.000 0.000 0.291 19 T C 0.684 175.339 174.700 -0.074 0.000 0.957 19 T CA -0.578 61.499 62.100 -0.038 0.000 1.002 19 T CB 0.804 69.653 68.868 -0.032 0.000 0.919 19 T HN 0.321 nan 8.240 nan 0.000 0.468 20 L N 2.778 123.909 121.223 -0.154 0.000 2.435 20 L HA 0.319 4.659 4.340 0.000 0.000 0.195 20 L C 1.106 177.892 176.870 -0.140 0.000 1.072 20 L CA 0.736 55.425 54.840 -0.252 0.000 0.833 20 L CB -1.367 40.328 42.059 -0.607 0.000 1.081 20 L HN 0.765 nan 8.230 nan 0.000 0.485 21 N N 1.075 119.722 118.700 -0.088 0.000 2.727 21 N HA -0.223 4.517 4.740 0.000 0.000 0.249 21 N C -0.588 174.926 175.510 0.007 0.000 1.048 21 N CA 0.719 53.753 53.050 -0.026 0.000 0.714 21 N CB -0.572 37.904 38.487 -0.019 0.000 0.959 21 N HN 0.396 nan 8.380 nan 0.000 0.544 22 D N -0.391 120.030 120.400 0.036 0.000 2.599 22 D HA 0.290 4.930 4.640 0.000 0.000 0.252 22 D C -0.972 175.507 176.300 0.299 0.000 1.232 22 D CA -0.809 53.275 54.000 0.139 0.000 0.819 22 D CB 1.139 42.026 40.800 0.144 0.000 1.401 22 D HN 0.195 nan 8.370 nan 0.000 0.429 23 K N 1.022 121.599 120.400 0.294 0.000 2.107 23 K HA 0.489 4.810 4.320 0.000 0.000 0.251 23 K C 0.063 176.875 176.600 0.353 0.000 1.012 23 K CA -0.679 55.781 56.287 0.288 0.000 0.920 23 K CB 0.871 33.466 32.500 0.158 0.000 1.033 23 K HN 0.388 nan 8.250 nan 0.000 0.478 24 I N 2.460 123.123 120.570 0.155 0.000 2.618 24 I HA -0.072 4.098 4.170 0.000 0.000 0.284 24 I C 0.846 177.029 176.117 0.109 0.000 1.146 24 I CA -0.167 61.037 61.300 -0.159 0.000 1.425 24 I CB 0.263 38.240 38.000 -0.038 0.000 1.383 24 I HN 0.686 nan 8.210 nan 0.000 0.562 25 F N 5.505 125.377 119.950 -0.130 0.000 2.179 25 F HA -0.011 4.516 4.527 0.000 0.000 0.292 25 F C 1.245 177.078 175.800 0.056 0.000 1.089 25 F CA 0.577 58.597 58.000 0.034 0.000 1.295 25 F CB 0.196 39.211 39.000 0.025 0.000 1.041 25 F HN 0.525 nan 8.300 nan 0.000 0.487 26 S N -1.659 113.864 115.700 -0.294 0.000 2.579 26 S HA 0.452 4.922 4.470 0.000 0.000 0.272 26 S C -1.653 172.665 174.600 -0.470 0.000 1.141 26 S CA -0.633 57.262 58.200 -0.508 0.000 0.843 26 S CB 1.872 64.811 63.200 -0.436 0.000 1.122 26 S HN 0.216 nan 8.310 nan 0.000 0.468 27 Y N 0.806 120.640 120.300 -0.777 0.000 2.373 27 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 27 Y C -1.012 174.674 175.900 -0.357 0.000 0.979 27 Y CA -0.133 57.624 58.100 -0.572 0.000 1.080 27 Y CB 2.188 40.185 38.460 -0.772 0.000 1.190 27 Y HN 0.892 nan 8.280 nan 0.000 0.446 28 T N 6.197 120.301 114.554 -0.750 0.000 2.861 28 T HA 0.364 4.714 4.350 0.000 0.000 0.287 28 T C -1.493 172.831 174.700 -0.627 0.000 1.003 28 T CA -0.797 61.003 62.100 -0.499 0.000 0.977 28 T CB 1.509 70.200 68.868 -0.296 0.000 0.996 28 T HN 0.690 nan 8.240 nan 0.000 0.448 29 E N 1.581 121.578 120.200 -0.338 0.000 2.292 29 E HA 0.603 4.953 4.350 0.000 0.000 0.272 29 E C -1.375 175.170 176.600 -0.091 0.000 0.881 29 E CA -0.636 55.643 56.400 -0.200 0.000 0.754 29 E CB 1.681 31.374 29.700 -0.012 0.000 1.201 29 E HN 0.523 nan 8.360 nan 0.000 0.425 30 S N 4.339 119.997 115.700 -0.071 0.000 2.526 30 S HA 0.373 4.843 4.470 0.000 0.000 0.293 30 S C 0.223 174.810 174.600 -0.023 0.000 1.092 30 S CA -0.852 57.322 58.200 -0.043 0.000 0.980 30 S CB 1.143 64.313 63.200 -0.050 0.000 1.048 30 S HN 0.621 nan 8.310 nan 0.000 0.483 31 L N 2.126 123.341 121.223 -0.014 0.000 2.766 31 L HA 0.638 4.978 4.340 0.000 0.000 0.242 31 L C 0.638 177.504 176.870 -0.007 0.000 1.136 31 L CA -0.304 54.533 54.840 -0.006 0.000 0.933 31 L CB -0.714 41.344 42.059 -0.000 0.000 1.241 31 L HN 0.644 nan 8.230 nan 0.000 0.522 32 A N 1.879 124.691 122.820 -0.012 0.000 2.540 32 A HA 0.126 4.446 4.320 0.000 0.000 0.239 32 A C 0.535 178.113 177.584 -0.009 0.000 1.061 32 A CA -0.104 51.926 52.037 -0.011 0.000 0.758 32 A CB -0.067 18.924 19.000 -0.014 0.000 0.991 32 A HN 0.569 nan 8.150 nan 0.000 0.502 33 R N 1.450 121.946 120.500 -0.007 0.000 2.537 33 R HA 0.032 4.372 4.340 0.000 0.000 0.281 33 R C 0.233 176.530 176.300 -0.006 0.000 0.988 33 R CA 0.625 56.722 56.100 -0.005 0.000 1.077 33 R CB 0.095 30.393 30.300 -0.004 0.000 0.932 33 R HN 0.732 nan 8.270 nan 0.000 0.409 34 K N 2.230 122.628 120.400 -0.004 0.000 3.472 34 K HA -0.209 4.111 4.320 0.000 0.000 0.315 34 K C -0.292 176.304 176.600 -0.006 0.000 1.320 34 K CA 1.220 57.505 56.287 -0.004 0.000 0.962 34 K CB -0.828 31.669 32.500 -0.005 0.000 1.251 34 K HN 0.712 nan 8.250 nan 0.000 0.443 35 R N 0.467 120.962 120.500 -0.009 0.000 2.637 35 R HA 0.108 4.448 4.340 0.000 0.000 0.446 35 R C -0.713 175.576 176.300 -0.017 0.000 1.024 35 R CA -0.238 55.853 56.100 -0.014 0.000 1.080 35 R CB 0.520 30.808 30.300 -0.019 0.000 1.421 35 R HN 0.145 nan 8.270 nan 0.000 0.593 36 E N 2.454 122.648 120.200 -0.010 0.000 1.858 36 E HA 0.150 4.501 4.350 0.000 0.000 0.267 36 E C 0.596 177.188 176.600 -0.012 0.000 1.215 36 E CA 0.250 56.645 56.400 -0.009 0.000 0.952 36 E CB 0.203 29.902 29.700 -0.002 0.000 1.058 36 E HN 0.260 nan 8.360 nan 0.000 0.407 37 M N -0.591 118.994 119.600 -0.026 0.000 2.924 37 M HA 0.856 5.336 4.480 0.000 0.000 0.271 37 M C -1.540 174.716 176.300 -0.073 0.000 1.280 37 M CA -1.329 53.951 55.300 -0.033 0.000 0.813 37 M CB 1.753 34.336 32.600 -0.028 0.000 1.658 37 M HN 0.133 nan 8.290 nan 0.000 0.467 38 A N 1.285 124.053 122.820 -0.086 0.000 2.414 38 A HA 0.919 5.239 4.320 0.000 0.000 0.306 38 A C -1.343 176.137 177.584 -0.172 0.000 1.054 38 A CA -0.736 51.183 52.037 -0.197 0.000 0.724 38 A CB 1.373 20.281 19.000 -0.153 0.000 1.267 38 A HN 0.806 nan 8.150 nan 0.000 0.418 39 I N 2.719 123.122 120.570 -0.277 0.000 2.582 39 I HA 0.537 4.707 4.170 0.000 0.000 0.292 39 I C -0.654 175.328 176.117 -0.225 0.000 1.066 39 I CA -0.636 60.560 61.300 -0.174 0.000 1.053 39 I CB 2.017 39.926 38.000 -0.150 0.000 1.241 39 I HN 0.739 nan 8.210 nan 0.000 0.421 40 I N 2.183 122.703 120.570 -0.083 0.000 2.785 40 I HA 0.843 5.013 4.170 0.000 0.000 0.302 40 I C -0.360 175.739 176.117 -0.029 0.000 1.069 40 I CA -0.352 60.893 61.300 -0.092 0.000 1.045 40 I CB 2.441 40.414 38.000 -0.045 0.000 1.236 40 I HN 0.603 nan 8.210 nan 0.000 0.429 41 T N 0.339 114.829 114.554 -0.107 0.000 2.887 41 T HA 0.736 5.086 4.350 0.000 0.000 0.292 41 T C -0.946 173.693 174.700 -0.103 0.000 1.087 41 T CA -0.587 61.522 62.100 0.015 0.000 1.009 41 T CB 1.828 70.754 68.868 0.097 0.000 1.203 41 T HN 0.490 nan 8.240 nan 0.000 0.518 42 F N -0.152 119.932 119.950 0.223 0.000 2.611 42 F HA 0.614 5.141 4.527 0.000 0.000 0.324 42 F C 1.641 177.492 175.800 0.085 0.000 1.061 42 F CA -1.336 56.797 58.000 0.221 0.000 0.954 42 F CB 2.224 41.332 39.000 0.181 0.000 1.301 42 F HN 0.678 nan 8.300 nan 0.000 0.482 43 K N 0.637 121.140 120.400 0.172 0.000 2.113 43 K HA -0.216 4.104 4.320 0.000 0.000 0.208 43 K C 1.333 177.866 176.600 -0.112 0.000 1.047 43 K CA 1.896 58.060 56.287 -0.206 0.000 0.928 43 K CB -0.156 32.243 32.500 -0.169 0.000 0.716 43 K HN 0.676 nan 8.250 nan 0.000 0.446 44 N N -0.512 118.201 118.700 0.021 0.000 2.567 44 N HA -0.028 4.712 4.740 0.000 0.000 0.195 44 N C 0.960 176.470 175.510 -0.002 0.000 1.242 44 N CA 1.162 54.214 53.050 0.003 0.000 0.884 44 N CB 0.128 38.630 38.487 0.025 0.000 1.007 44 N HN 0.370 nan 8.380 nan 0.000 0.450 45 G N -1.041 107.761 108.800 0.003 0.000 2.299 45 G HA2 -0.275 3.686 3.960 0.000 0.000 0.237 45 G HA3 -0.275 3.686 3.960 0.000 0.000 0.237 45 G C 0.371 175.260 174.900 -0.020 0.000 1.027 45 G CA 0.311 45.403 45.100 -0.013 0.000 0.619 45 G HN 0.901 nan 8.290 nan 0.000 0.513 46 A N 0.268 123.089 122.820 0.002 0.000 2.609 46 A HA 0.477 4.798 4.320 0.000 0.000 0.232 46 A C 0.635 178.102 177.584 -0.195 0.000 1.041 46 A CA 1.947 53.907 52.037 -0.130 0.000 0.753 46 A CB 0.067 19.097 19.000 0.051 0.000 0.966 46 A HN 1.168 nan 8.150 nan 0.000 0.510 47 T N 2.081 116.244 114.554 -0.652 0.000 2.921 47 T HA 0.653 5.003 4.350 0.000 0.000 0.297 47 T C -0.990 173.180 174.700 -0.884 0.000 1.013 47 T CA -0.039 61.764 62.100 -0.495 0.000 0.990 47 T CB 0.668 69.372 68.868 -0.273 0.000 1.023 47 T HN 0.432 nan 8.240 nan 0.000 0.447 48 F N 1.368 121.339 119.950 0.035 0.000 2.613 48 F HA 0.622 5.150 4.527 0.000 0.000 0.314 48 F C -0.009 175.814 175.800 0.038 0.000 1.075 48 F CA -1.175 56.861 58.000 0.059 0.000 0.945 48 F CB 2.063 41.129 39.000 0.110 0.000 1.310 48 F HN 0.506 nan 8.300 nan 0.000 0.467 49 Q N -0.012 119.940 119.800 0.254 0.000 2.458 49 Q HA 0.862 5.203 4.340 0.000 0.000 0.282 49 Q C -2.025 174.069 176.000 0.157 0.000 1.106 49 Q CA -1.174 54.713 55.803 0.140 0.000 0.814 49 Q CB 2.672 31.465 28.738 0.091 0.000 1.425 49 Q HN 0.439 nan 8.270 nan 0.000 0.437 50 V N 1.957 121.927 119.914 0.094 0.000 2.357 50 V HA 0.209 4.330 4.120 0.000 0.000 0.284 50 V C -0.252 175.881 176.094 0.064 0.000 1.018 50 V CA -0.637 61.719 62.300 0.093 0.000 0.841 50 V CB 1.111 32.971 31.823 0.061 0.000 0.991 50 V HN 0.781 nan 8.190 nan 0.000 0.437 51 E N 2.578 122.824 120.200 0.077 0.000 2.436 51 E HA 0.126 4.477 4.350 0.000 0.000 0.262 51 E C -0.393 176.219 176.600 0.020 0.000 1.063 51 E CA -0.265 56.162 56.400 0.046 0.000 0.944 51 E CB 0.764 30.490 29.700 0.044 0.000 0.950 51 E HN 0.455 nan 8.360 nan 0.000 0.444 52 V N 4.246 124.175 119.914 0.025 0.000 2.637 52 V HA 0.090 4.210 4.120 0.000 0.000 0.296 52 V C -1.627 174.495 176.094 0.046 0.000 1.046 52 V CA -1.333 60.979 62.300 0.020 0.000 1.066 52 V CB 0.305 32.139 31.823 0.017 0.000 0.968 52 V HN 0.667 nan 8.190 nan 0.000 0.483 53 P HA 0.271 nan 4.420 nan 0.000 0.266 53 P C -0.058 177.336 177.300 0.157 0.000 1.195 53 P CA 0.331 63.476 63.100 0.074 0.000 0.768 53 P CB 1.042 32.754 31.700 0.020 0.000 0.838 54 G N 0.378 109.374 108.800 0.327 0.000 2.949 54 G HA2 0.378 4.339 3.960 0.000 0.000 0.285 54 G HA3 0.378 4.339 3.960 0.000 0.000 0.285 54 G C 0.858 175.781 174.900 0.039 0.000 1.395 54 G CA -0.151 45.014 45.100 0.109 0.000 0.901 54 G HN 0.386 nan 8.290 nan 0.000 0.519 55 S N -0.792 114.887 115.700 -0.035 0.000 2.400 55 S HA -0.263 4.207 4.470 0.000 0.000 0.232 55 S C 2.106 176.654 174.600 -0.086 0.000 1.025 55 S CA 2.099 60.272 58.200 -0.045 0.000 0.993 55 S CB -0.502 62.670 63.200 -0.045 0.000 0.808 55 S HN 0.785 nan 8.310 nan 0.000 0.478 56 Q N 1.270 120.950 119.800 -0.201 0.000 2.167 56 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 56 Q C 0.116 176.004 176.000 -0.187 0.000 0.970 56 Q CA 1.030 56.691 55.803 -0.236 0.000 0.855 56 Q CB -0.943 27.579 28.738 -0.359 0.000 0.911 56 Q HN 0.733 nan 8.270 nan 0.000 0.438 57 H N 1.657 120.714 119.070 -0.021 0.000 2.975 57 H HA 0.190 4.746 4.556 0.000 0.000 0.303 57 H C 0.130 175.460 175.328 0.003 0.000 1.023 57 H CA -0.471 55.572 56.048 -0.008 0.000 1.473 57 H CB 0.265 30.021 29.762 -0.010 0.000 1.498 57 H HN 0.300 nan 8.280 nan 0.000 0.549 58 I N -0.027 120.620 120.570 0.129 0.000 3.211 58 I HA 0.021 4.191 4.170 0.000 0.000 0.297 58 I C 1.010 177.171 176.117 0.074 0.000 1.095 58 I CA -0.778 60.569 61.300 0.079 0.000 1.239 58 I CB 0.681 38.718 38.000 0.062 0.000 1.455 58 I HN 0.483 nan 8.210 nan 0.000 0.630 59 D N 1.492 121.922 120.400 0.051 0.000 2.133 59 D HA -0.205 4.435 4.640 0.000 0.000 0.192 59 D C 2.306 178.628 176.300 0.037 0.000 1.001 59 D CA 2.272 56.295 54.000 0.039 0.000 0.844 59 D CB -0.279 40.538 40.800 0.030 0.000 0.944 59 D HN 0.782 nan 8.370 nan 0.000 0.447 60 S N 0.310 116.035 115.700 0.042 0.000 2.400 60 S HA -0.179 4.291 4.470 0.000 0.000 0.232 60 S C 1.844 176.466 174.600 0.037 0.000 1.025 60 S CA 0.812 59.035 58.200 0.039 0.000 0.993 60 S CB -0.184 63.044 63.200 0.046 0.000 0.808 60 S HN 0.185 nan 8.310 nan 0.000 0.478 61 Q N 1.681 121.512 119.800 0.052 0.000 1.994 61 Q HA 0.048 4.388 4.340 0.000 0.000 0.198 61 Q C 2.298 178.265 176.000 -0.054 0.000 0.976 61 Q CA 1.326 57.147 55.803 0.030 0.000 0.828 61 Q CB -0.418 28.400 28.738 0.134 0.000 0.894 61 Q HN 0.635 nan 8.270 nan 0.000 0.432 62 K N 0.931 121.316 120.400 -0.026 0.000 2.044 62 K HA -0.192 4.129 4.320 0.000 0.000 0.210 62 K C 2.172 178.753 176.600 -0.031 0.000 1.049 62 K CA 1.378 57.637 56.287 -0.047 0.000 0.927 62 K CB -0.189 32.316 32.500 0.008 0.000 0.713 62 K HN 0.072 nan 8.250 nan 0.000 0.443 63 K N 0.908 121.304 120.400 -0.006 0.000 2.057 63 K HA -0.149 4.171 4.320 0.000 0.000 0.207 63 K C 2.148 178.746 176.600 -0.003 0.000 1.049 63 K CA 1.345 57.632 56.287 0.000 0.000 0.931 63 K CB -0.128 32.378 32.500 0.010 0.000 0.714 63 K HN 0.147 nan 8.250 nan 0.000 0.440 64 A N 1.225 124.042 122.820 -0.005 0.000 1.933 64 A HA -0.117 4.204 4.320 0.000 0.000 0.218 64 A C 2.060 179.638 177.584 -0.010 0.000 1.175 64 A CA 1.326 53.362 52.037 -0.001 0.000 0.628 64 A CB -0.489 18.515 19.000 0.007 0.000 0.814 64 A HN 0.363 nan 8.150 nan 0.000 0.444 65 I N -0.414 120.132 120.570 -0.040 0.000 2.202 65 I HA -0.203 3.967 4.170 0.000 0.000 0.242 65 I C 2.406 178.516 176.117 -0.012 0.000 1.091 65 I CA 1.157 62.431 61.300 -0.044 0.000 1.368 65 I CB -0.313 37.617 38.000 -0.116 0.000 1.058 65 I HN 0.272 nan 8.210 nan 0.000 0.410 66 E N 0.582 120.776 120.200 -0.010 0.000 2.085 66 E HA -0.267 4.083 4.350 0.000 0.000 0.194 66 E C 2.137 178.747 176.600 0.017 0.000 0.994 66 E CA 1.129 57.533 56.400 0.007 0.000 0.801 66 E CB -0.432 29.271 29.700 0.006 0.000 0.743 66 E HN 0.450 nan 8.360 nan 0.000 0.453 67 R N 0.081 120.589 120.500 0.013 0.000 2.075 67 R HA -0.114 4.226 4.340 0.000 0.000 0.232 67 R C 2.281 178.596 176.300 0.026 0.000 1.126 67 R CA 1.443 57.553 56.100 0.017 0.000 0.963 67 R CB -0.184 30.124 30.300 0.013 0.000 0.858 67 R HN 0.047 nan 8.270 nan 0.000 0.435 68 M N 1.358 120.975 119.600 0.028 0.000 2.149 68 M HA -0.133 4.347 4.480 0.000 0.000 0.261 68 M C 1.573 177.911 176.300 0.064 0.000 1.064 68 M CA 1.776 57.100 55.300 0.041 0.000 1.102 68 M CB -0.079 32.545 32.600 0.041 0.000 1.369 68 M HN 0.039 nan 8.290 nan 0.000 0.408 69 K N -0.357 120.084 120.400 0.067 0.000 2.097 69 K HA -0.142 4.179 4.320 0.000 0.000 0.205 69 K C 1.535 178.195 176.600 0.100 0.000 1.050 69 K CA 1.489 57.841 56.287 0.108 0.000 0.938 69 K CB -0.281 32.276 32.500 0.096 0.000 0.718 69 K HN 0.349 nan 8.250 nan 0.000 0.442 70 D N 0.082 120.514 120.400 0.053 0.000 2.144 70 D HA -0.111 4.529 4.640 0.000 0.000 0.199 70 D C 1.831 178.138 176.300 0.013 0.000 0.984 70 D CA 1.227 55.240 54.000 0.023 0.000 0.834 70 D CB -0.440 40.368 40.800 0.014 0.000 0.955 70 D HN 0.094 nan 8.370 nan 0.000 0.465 71 T N 1.116 115.687 114.554 0.029 0.000 2.674 71 T HA -0.077 4.273 4.350 0.000 0.000 0.265 71 T C 2.185 176.908 174.700 0.039 0.000 1.039 71 T CA 0.684 62.801 62.100 0.028 0.000 1.150 71 T CB -0.333 68.555 68.868 0.033 0.000 0.864 71 T HN 0.117 nan 8.240 nan 0.000 0.427 72 L N 0.487 121.758 121.223 0.080 0.000 2.046 72 L HA -0.081 4.259 4.340 0.000 0.000 0.208 72 L C 2.833 179.729 176.870 0.043 0.000 1.077 72 L CA 1.386 56.302 54.840 0.126 0.000 0.747 72 L CB -0.562 41.635 42.059 0.228 0.000 0.896 72 L HN 0.190 nan 8.230 nan 0.000 0.432 73 R N 0.517 120.954 120.500 -0.104 0.000 2.080 73 R HA -0.219 4.121 4.340 0.000 0.000 0.236 73 R C 2.298 178.478 176.300 -0.200 0.000 1.137 73 R CA 1.851 57.673 56.100 -0.463 0.000 0.943 73 R CB -0.290 29.776 30.300 -0.391 0.000 0.846 73 R HN 0.194 nan 8.270 nan 0.000 0.431 74 I N 0.882 121.393 120.570 -0.099 0.000 2.439 74 I HA -0.056 4.114 4.170 0.000 0.000 0.251 74 I C 2.015 178.104 176.117 -0.047 0.000 1.139 74 I CA 1.280 62.539 61.300 -0.068 0.000 1.438 74 I CB -0.196 37.777 38.000 -0.045 0.000 1.085 74 I HN 0.315 nan 8.210 nan 0.000 0.427 75 A N -0.241 122.573 122.820 -0.009 0.000 1.877 75 A HA -0.282 4.038 4.320 0.000 0.000 0.216 75 A C 2.363 179.952 177.584 0.007 0.000 1.186 75 A CA 1.962 54.009 52.037 0.016 0.000 0.620 75 A CB -1.321 17.714 19.000 0.060 0.000 0.822 75 A HN 0.574 nan 8.150 nan 0.000 0.443 76 Y N 0.732 120.983 120.300 -0.081 0.000 2.070 76 Y HA -0.211 4.339 4.550 0.000 0.000 0.280 76 Y C 2.006 177.847 175.900 -0.099 0.000 1.148 76 Y CA 1.944 59.987 58.100 -0.095 0.000 1.125 76 Y CB -0.589 37.786 38.460 -0.142 0.000 0.975 76 Y HN 0.202 nan 8.280 nan 0.000 0.492 77 L N -0.229 120.799 121.223 -0.326 0.000 2.043 77 L HA -0.254 4.086 4.340 0.000 0.000 0.212 77 L C 2.315 179.012 176.870 -0.288 0.000 1.075 77 L CA 2.212 56.835 54.840 -0.361 0.000 0.752 77 L CB -1.185 40.779 42.059 -0.159 0.000 0.891 77 L HN 0.454 nan 8.230 nan 0.000 0.432 78 T N -4.339 110.103 114.554 -0.187 0.000 3.100 78 T HA 0.023 4.373 4.350 0.000 0.000 0.253 78 T C 0.635 175.261 174.700 -0.124 0.000 1.118 78 T CA -0.004 62.019 62.100 -0.129 0.000 1.058 78 T CB -0.020 68.803 68.868 -0.075 0.000 0.953 78 T HN 0.382 nan 8.240 nan 0.000 0.515 79 E N 0.306 120.407 120.200 -0.166 0.000 2.442 79 E HA -0.136 4.215 4.350 0.000 0.000 0.256 79 E C 0.063 176.647 176.600 -0.027 0.000 1.095 79 E CA -0.008 56.328 56.400 -0.107 0.000 0.747 79 E CB -1.862 27.779 29.700 -0.099 0.000 1.310 79 E HN 0.827 nan 8.360 nan 0.000 0.396 80 A N 1.516 124.331 122.820 -0.008 0.000 2.388 80 A HA 0.311 4.631 4.320 0.000 0.000 0.257 80 A C 0.394 178.019 177.584 0.068 0.000 1.095 80 A CA -0.110 51.942 52.037 0.024 0.000 0.791 80 A CB 0.687 19.700 19.000 0.022 0.000 1.029 80 A HN 0.229 nan 8.150 nan 0.000 0.489 81 K N 2.565 123.004 120.400 0.065 0.000 2.339 81 K HA 0.382 4.702 4.320 0.000 0.000 0.286 81 K C -0.982 175.677 176.600 0.097 0.000 1.050 81 K CA -0.286 56.056 56.287 0.091 0.000 0.956 81 K CB 0.461 32.997 32.500 0.060 0.000 0.990 81 K HN 0.388 nan 8.250 nan 0.000 0.475 82 V N 5.079 125.084 119.914 0.151 0.000 2.432 82 V HA 0.034 4.154 4.120 0.000 0.000 0.275 82 V C 1.244 177.355 176.094 0.029 0.000 1.043 82 V CA -0.183 62.192 62.300 0.124 0.000 0.925 82 V CB 1.160 33.141 31.823 0.264 0.000 0.985 82 V HN 0.993 nan 8.190 nan 0.000 0.466 83 E N 4.433 124.635 120.200 0.004 0.000 2.022 83 E HA 0.091 4.441 4.350 0.000 0.000 0.190 83 E C 0.234 176.799 176.600 -0.057 0.000 0.973 83 E CA 0.727 57.113 56.400 -0.024 0.000 0.816 83 E CB 0.446 30.137 29.700 -0.014 0.000 0.781 83 E HN 0.652 nan 8.360 nan 0.000 0.456 84 K N -0.125 120.241 120.400 -0.056 0.000 2.482 84 K HA 0.534 4.854 4.320 0.000 0.000 0.257 84 K C -1.196 175.350 176.600 -0.091 0.000 0.969 84 K CA -0.602 55.640 56.287 -0.076 0.000 0.842 84 K CB 2.333 34.798 32.500 -0.059 0.000 1.359 84 K HN 0.012 nan 8.250 nan 0.000 0.441 85 L N 0.963 122.116 121.223 -0.117 0.000 2.408 85 L HA 0.501 4.842 4.340 0.000 0.000 0.268 85 L C -1.047 175.755 176.870 -0.113 0.000 0.986 85 L CA -1.065 53.684 54.840 -0.151 0.000 0.820 85 L CB 2.088 43.956 42.059 -0.318 0.000 1.303 85 L HN 0.709 nan 8.230 nan 0.000 0.411 86 c N 4.797 123.315 118.600 -0.137 0.000 2.281 86 c HA 0.824 5.395 4.570 0.000 0.000 0.325 86 c C -0.023 173.938 174.090 -0.214 0.000 1.282 86 c CA -0.375 55.855 56.329 -0.165 0.000 1.640 86 c CB 0.148 42.542 42.510 -0.194 0.000 2.288 86 c HN 0.611 nan 8.230 nan 0.000 0.507 87 V N 3.936 123.761 119.914 -0.149 0.000 3.102 87 V HA 0.705 4.825 4.120 0.000 0.000 0.312 87 V C -0.968 175.044 176.094 -0.136 0.000 1.135 87 V CA -0.873 61.377 62.300 -0.083 0.000 1.022 87 V CB 1.757 33.720 31.823 0.234 0.000 1.056 87 V HN 0.909 nan 8.190 nan 0.000 0.436 88 W N 3.576 124.900 121.300 0.041 0.000 2.358 88 W HA 0.344 5.005 4.660 0.000 0.000 0.307 88 W C 0.579 177.027 176.519 -0.118 0.000 1.203 88 W CA -0.168 57.173 57.345 -0.007 0.000 1.279 88 W CB 1.294 30.768 29.460 0.024 0.000 1.264 88 W HN 1.007 nan 8.180 nan 0.000 0.474 89 N N 1.675 120.351 118.700 -0.039 0.000 2.314 89 N HA -0.139 4.601 4.740 0.000 0.000 0.200 89 N C 0.240 175.684 175.510 -0.109 0.000 1.135 89 N CA 0.107 52.907 53.050 -0.416 0.000 0.835 89 N CB -0.509 37.767 38.487 -0.351 0.000 0.989 89 N HN 0.339 nan 8.380 nan 0.000 0.478 90 N N -0.624 118.113 118.700 0.062 0.000 2.275 90 N HA 0.121 4.862 4.740 0.000 0.000 0.236 90 N C -0.623 174.949 175.510 0.104 0.000 1.154 90 N CA -0.202 52.901 53.050 0.088 0.000 0.866 90 N CB 0.608 39.146 38.487 0.084 0.000 1.093 90 N HN 0.011 nan 8.380 nan 0.000 0.515 91 K N 0.144 120.642 120.400 0.163 0.000 2.469 91 K HA 0.460 4.780 4.320 0.000 0.000 0.254 91 K C -1.547 175.203 176.600 0.251 0.000 0.939 91 K CA -0.248 56.138 56.287 0.164 0.000 0.812 91 K CB 2.003 34.595 32.500 0.154 0.000 1.301 91 K HN -0.083 nan 8.250 nan 0.000 0.433 92 T N 4.400 119.044 114.554 0.150 0.000 2.847 92 T HA 0.486 4.836 4.350 0.000 0.000 0.291 92 T C -2.446 172.279 174.700 0.042 0.000 0.998 92 T CA -1.230 60.931 62.100 0.101 0.000 0.967 92 T CB 1.347 70.249 68.868 0.056 0.000 0.954 92 T HN 0.430 nan 8.240 nan 0.000 0.441 93 P HA 0.295 nan 4.420 nan 0.000 0.274 93 P C -0.326 177.067 177.300 0.155 0.000 1.246 93 P CA -0.650 62.428 63.100 -0.038 0.000 0.795 93 P CB 0.360 31.993 31.700 -0.111 0.000 1.006 94 H N -0.296 118.830 119.070 0.093 0.000 3.034 94 H HA 0.281 4.837 4.556 0.000 0.000 0.324 94 H C 0.430 175.964 175.328 0.344 0.000 1.015 94 H CA -0.263 55.941 56.048 0.259 0.000 1.429 94 H CB -0.386 29.596 29.762 0.367 0.000 1.429 94 H HN 0.401 nan 8.280 nan 0.000 0.585 95 A N 4.722 127.826 122.820 0.473 0.000 2.331 95 A HA 0.364 4.684 4.320 0.000 0.000 0.283 95 A C 0.454 178.308 177.584 0.450 0.000 1.142 95 A CA -0.691 51.613 52.037 0.445 0.000 0.812 95 A CB 0.130 19.387 19.000 0.428 0.000 1.074 95 A HN 0.725 nan 8.150 nan 0.000 0.497 96 I N 2.310 123.069 120.570 0.314 0.000 2.517 96 I HA 0.162 4.332 4.170 0.000 0.000 0.285 96 I C 1.267 177.422 176.117 0.063 0.000 1.106 96 I CA 0.155 61.536 61.300 0.134 0.000 1.402 96 I CB 1.347 39.404 38.000 0.094 0.000 1.399 96 I HN 0.796 nan 8.210 nan 0.000 0.535 97 A N 5.422 128.076 122.820 -0.276 0.000 2.085 97 A HA 0.708 5.029 4.320 0.000 0.000 0.208 97 A C 0.812 178.234 177.584 -0.270 0.000 1.191 97 A CA 0.712 52.415 52.037 -0.556 0.000 0.799 97 A CB 0.305 18.506 19.000 -1.333 0.000 0.877 97 A HN 0.770 nan 8.150 nan 0.000 0.473 98 A N -1.221 121.481 122.820 -0.197 0.000 2.586 98 A HA 0.703 5.023 4.320 0.000 0.000 0.290 98 A C -1.392 176.140 177.584 -0.086 0.000 1.086 98 A CA -0.168 51.800 52.037 -0.116 0.000 0.665 98 A CB 0.538 19.466 19.000 -0.119 0.000 1.279 98 A HN 0.737 nan 8.150 nan 0.000 0.423 99 I N 0.363 120.902 120.570 -0.051 0.000 2.827 99 I HA 0.675 4.845 4.170 0.000 0.000 0.298 99 I C -0.769 175.336 176.117 -0.021 0.000 1.235 99 I CA -0.276 61.003 61.300 -0.035 0.000 1.021 99 I CB 2.345 40.341 38.000 -0.006 0.000 1.259 99 I HN 1.069 nan 8.210 nan 0.000 0.427 100 S N 6.954 122.643 115.700 -0.018 0.000 2.536 100 S HA 0.770 5.240 4.470 0.000 0.000 0.287 100 S C -1.015 173.586 174.600 0.002 0.000 1.101 100 S CA -0.833 57.360 58.200 -0.010 0.000 0.950 100 S CB 1.999 65.187 63.200 -0.019 0.000 1.056 100 S HN 0.616 nan 8.310 nan 0.000 0.481 101 M N 2.292 121.897 119.600 0.008 0.000 2.327 101 M HA 0.755 5.235 4.480 0.000 0.000 0.298 101 M C -0.708 175.598 176.300 0.011 0.000 1.065 101 M CA -0.541 54.770 55.300 0.018 0.000 0.916 101 M CB 2.420 35.035 32.600 0.026 0.000 1.630 101 M HN 1.007 nan 8.290 nan 0.000 0.442 102 A N 2.678 125.505 122.820 0.012 0.000 2.539 102 A HA 0.787 5.107 4.320 0.000 0.000 0.296 102 A C -1.111 176.480 177.584 0.011 0.000 1.073 102 A CA -0.936 51.105 52.037 0.007 0.000 0.700 102 A CB 1.256 20.258 19.000 0.002 0.000 1.296 102 A HN 0.892 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.705 118.700 0.008 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 0.009 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