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 1llr_1_E 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 P HA 0.342 nan 4.420 nan 0.000 0.269 2 P C 0.110 177.411 177.300 0.002 0.000 1.209 2 P CA -0.097 63.004 63.100 0.003 0.000 0.776 2 P CB 0.516 32.223 31.700 0.011 0.000 0.876 3 Q N 0.525 120.324 119.800 -0.003 0.000 2.384 3 Q HA 0.058 4.398 4.340 -0.000 0.000 0.207 3 Q C 0.019 176.016 176.000 -0.005 0.000 0.904 3 Q CA 0.411 56.212 55.803 -0.004 0.000 0.933 3 Q CB 0.186 28.921 28.738 -0.005 0.000 1.077 3 Q HN 0.685 nan 8.270 nan 0.000 0.522 4 N N -1.695 117.001 118.700 -0.007 0.000 2.825 4 N HA 0.157 4.897 4.740 -0.000 0.000 0.253 4 N C -0.025 175.476 175.510 -0.015 0.000 1.426 4 N CA -0.647 52.396 53.050 -0.012 0.000 0.851 4 N CB 0.319 38.798 38.487 -0.014 0.000 1.470 4 N HN -0.112 nan 8.380 nan 0.000 0.517 5 I N -0.492 120.063 120.570 -0.024 0.000 2.394 5 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 5 I C 0.979 177.073 176.117 -0.038 0.000 1.136 5 I CA 1.469 62.748 61.300 -0.035 0.000 1.425 5 I CB -0.069 37.902 38.000 -0.047 0.000 1.079 5 I HN 0.715 nan 8.210 nan 0.000 0.425 6 T N 0.417 114.951 114.554 -0.033 0.000 2.777 6 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 6 T C 1.425 176.111 174.700 -0.023 0.000 1.040 6 T CA 1.557 63.637 62.100 -0.033 0.000 1.141 6 T CB -0.258 68.592 68.868 -0.030 0.000 0.868 6 T HN 0.375 nan 8.240 nan 0.000 0.444 7 D N 0.923 121.313 120.400 -0.017 0.000 2.149 7 D HA 0.025 4.665 4.640 -0.000 0.000 0.201 7 D C 2.033 178.332 176.300 -0.002 0.000 0.972 7 D CA 0.378 54.370 54.000 -0.013 0.000 0.835 7 D CB -0.408 40.385 40.800 -0.013 0.000 0.966 7 D HN 0.250 nan 8.370 nan 0.000 0.476 8 L N 0.120 121.350 121.223 0.011 0.000 2.017 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 8 L C 2.448 179.381 176.870 0.105 0.000 1.073 8 L CA 1.253 56.125 54.840 0.054 0.000 0.745 8 L CB -0.201 41.882 42.059 0.040 0.000 0.894 8 L HN 0.104 nan 8.230 nan 0.000 0.432 9 c N -0.055 118.561 118.600 0.027 0.000 2.425 9 c HA -0.116 4.454 4.570 -0.000 0.000 0.277 9 c C 2.958 177.082 174.090 0.056 0.000 1.280 9 c CA 0.831 57.160 56.329 0.001 0.000 1.744 9 c CB -1.058 41.409 42.510 -0.073 0.000 1.989 9 c HN 0.673 nan 8.230 nan 0.000 0.491 10 A N -0.323 122.506 122.820 0.015 0.000 2.216 10 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 10 A C 1.870 179.423 177.584 -0.051 0.000 1.160 10 A CA 1.182 53.213 52.037 -0.010 0.000 0.725 10 A CB -0.560 18.427 19.000 -0.022 0.000 0.784 10 A HN 0.810 nan 8.150 nan 0.000 0.472 11 E N -1.760 118.394 120.200 -0.075 0.000 2.482 11 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 11 E C -0.760 175.515 176.600 -0.542 0.000 1.047 11 E CA 0.255 56.470 56.400 -0.308 0.000 0.869 11 E CB 0.037 29.493 29.700 -0.407 0.000 0.836 11 E HN 0.771 nan 8.360 nan 0.000 0.520 12 Y N -0.624 119.606 120.300 -0.116 0.000 2.524 12 Y HA 0.294 4.844 4.550 -0.000 0.000 0.344 12 Y C 0.176 176.028 175.900 -0.079 0.000 1.012 12 Y CA -0.975 57.079 58.100 -0.078 0.000 1.068 12 Y CB 1.185 39.663 38.460 0.030 0.000 1.249 12 Y HN -0.101 nan 8.280 nan 0.000 0.468 13 H N 0.318 119.537 119.070 0.247 0.000 2.546 13 H HA 0.194 4.749 4.556 -0.000 0.000 0.365 13 H C -0.176 175.295 175.328 0.239 0.000 1.220 13 H CA -0.075 56.080 56.048 0.179 0.000 1.386 13 H CB 0.324 30.166 29.762 0.134 0.000 1.510 13 H HN 0.700 nan 8.280 nan 0.000 0.591 14 N N -0.570 118.313 118.700 0.306 0.000 2.735 14 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 14 N C -0.999 174.634 175.510 0.205 0.000 1.083 14 N CA 0.782 53.974 53.050 0.237 0.000 0.703 14 N CB -0.917 37.733 38.487 0.272 0.000 1.005 14 N HN 0.685 nan 8.380 nan 0.000 0.550 15 T N -2.535 112.070 114.554 0.084 0.000 2.924 15 T HA 0.660 5.009 4.350 -0.000 0.000 0.291 15 T C -0.653 174.009 174.700 -0.065 0.000 1.045 15 T CA -0.908 61.146 62.100 -0.077 0.000 1.015 15 T CB 2.756 71.501 68.868 -0.205 0.000 1.103 15 T HN 0.264 nan 8.240 nan 0.000 0.496 16 Q N 0.998 120.737 119.800 -0.102 0.000 2.462 16 Q HA 0.554 4.893 4.340 -0.000 0.000 0.285 16 Q C -1.503 174.431 176.000 -0.110 0.000 1.035 16 Q CA -1.242 54.498 55.803 -0.105 0.000 0.799 16 Q CB 1.646 30.301 28.738 -0.138 0.000 1.452 16 Q HN 0.568 nan 8.270 nan 0.000 0.404 17 I N 2.205 122.703 120.570 -0.120 0.000 2.365 17 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 17 I C -0.066 175.959 176.117 -0.154 0.000 1.004 17 I CA -0.317 60.924 61.300 -0.098 0.000 1.311 17 I CB 0.779 38.732 38.000 -0.079 0.000 1.401 17 I HN 0.598 nan 8.210 nan 0.000 0.491 18 H N 4.422 123.460 119.070 -0.054 0.000 2.476 18 H HA 0.302 4.858 4.556 -0.000 0.000 0.328 18 H C -0.397 174.863 175.328 -0.113 0.000 1.073 18 H CA -0.381 55.643 56.048 -0.040 0.000 1.229 18 H CB 1.669 31.428 29.762 -0.004 0.000 1.432 18 H HN 0.409 nan 8.280 nan 0.000 0.477 19 T N 5.405 119.967 114.554 0.012 0.000 2.733 19 T HA 0.119 4.469 4.350 -0.000 0.000 0.294 19 T C 1.285 175.936 174.700 -0.082 0.000 0.956 19 T CA -0.586 61.487 62.100 -0.045 0.000 0.987 19 T CB 0.874 69.722 68.868 -0.033 0.000 0.920 19 T HN 0.285 nan 8.240 nan 0.000 0.470 20 L N 2.276 123.398 121.223 -0.170 0.000 2.349 20 L HA 0.271 4.611 4.340 -0.000 0.000 0.200 20 L C 1.121 177.911 176.870 -0.133 0.000 1.064 20 L CA 0.680 55.358 54.840 -0.271 0.000 0.821 20 L CB -1.037 40.628 42.059 -0.657 0.000 1.027 20 L HN 0.657 nan 8.230 nan 0.000 0.476 21 N N 2.168 120.818 118.700 -0.084 0.000 2.699 21 N HA -0.218 4.522 4.740 -0.000 0.000 0.256 21 N C -0.420 175.105 175.510 0.024 0.000 0.993 21 N CA 1.028 54.066 53.050 -0.019 0.000 0.759 21 N CB -0.756 37.722 38.487 -0.014 0.000 0.906 21 N HN 0.467 nan 8.380 nan 0.000 0.541 22 D N -0.629 119.812 120.400 0.068 0.000 2.623 22 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 22 D C -0.720 175.757 176.300 0.295 0.000 1.241 22 D CA -0.671 53.431 54.000 0.171 0.000 0.788 22 D CB 1.051 41.980 40.800 0.216 0.000 1.413 22 D HN 0.198 nan 8.370 nan 0.000 0.429 23 K N 1.121 121.672 120.400 0.251 0.000 2.219 23 K HA 0.419 4.739 4.320 -0.000 0.000 0.258 23 K C 0.147 176.919 176.600 0.288 0.000 1.008 23 K CA -0.517 55.908 56.287 0.230 0.000 0.928 23 K CB 0.721 33.282 32.500 0.102 0.000 0.983 23 K HN 0.376 nan 8.250 nan 0.000 0.484 24 I N 2.491 123.133 120.570 0.119 0.000 2.618 24 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 24 I C 0.877 177.047 176.117 0.088 0.000 1.146 24 I CA -0.169 61.029 61.300 -0.170 0.000 1.425 24 I CB 0.224 38.213 38.000 -0.017 0.000 1.383 24 I HN 0.683 nan 8.210 nan 0.000 0.562 25 F N 5.418 125.294 119.950 -0.124 0.000 2.219 25 F HA 0.007 4.534 4.527 -0.000 0.000 0.294 25 F C 1.276 177.147 175.800 0.119 0.000 1.086 25 F CA 0.514 58.543 58.000 0.048 0.000 1.330 25 F CB 0.272 39.276 39.000 0.008 0.000 1.047 25 F HN 0.518 nan 8.300 nan 0.000 0.495 26 S N -1.411 114.245 115.700 -0.074 0.000 2.569 26 S HA 0.458 4.928 4.470 -0.000 0.000 0.280 26 S C -1.596 172.789 174.600 -0.358 0.000 1.111 26 S CA -0.581 57.439 58.200 -0.300 0.000 0.887 26 S CB 1.865 64.966 63.200 -0.164 0.000 1.095 26 S HN 0.220 nan 8.310 nan 0.000 0.476 27 Y N 0.899 120.765 120.300 -0.723 0.000 2.373 27 Y HA 0.639 5.189 4.550 -0.001 0.000 0.336 27 Y C -0.999 174.691 175.900 -0.351 0.000 0.979 27 Y CA -0.123 57.654 58.100 -0.540 0.000 1.080 27 Y CB 2.143 40.145 38.460 -0.764 0.000 1.190 27 Y HN 0.891 nan 8.280 nan 0.000 0.446 28 T N 6.360 120.442 114.554 -0.788 0.000 2.861 28 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 28 T C -1.477 172.830 174.700 -0.655 0.000 1.003 28 T CA -0.844 60.943 62.100 -0.522 0.000 0.977 28 T CB 1.537 70.225 68.868 -0.302 0.000 0.996 28 T HN 0.711 nan 8.240 nan 0.000 0.448 29 E N 1.287 121.275 120.200 -0.355 0.000 2.314 29 E HA 0.657 5.007 4.350 -0.000 0.000 0.272 29 E C -1.462 175.080 176.600 -0.097 0.000 0.884 29 E CA -0.735 55.535 56.400 -0.216 0.000 0.753 29 E CB 2.042 31.707 29.700 -0.057 0.000 1.213 29 E HN 0.470 nan 8.360 nan 0.000 0.432 30 S N 2.755 118.414 115.700 -0.068 0.000 2.526 30 S HA 0.419 4.889 4.470 -0.000 0.000 0.293 30 S C -0.126 174.463 174.600 -0.019 0.000 1.092 30 S CA -0.761 57.415 58.200 -0.041 0.000 0.980 30 S CB 1.016 64.189 63.200 -0.045 0.000 1.048 30 S HN 0.587 nan 8.310 nan 0.000 0.483 31 L N 2.549 123.765 121.223 -0.012 0.000 2.808 31 L HA 0.740 5.080 4.340 -0.000 0.000 0.246 31 L C 0.671 177.537 176.870 -0.005 0.000 1.153 31 L CA -0.309 54.528 54.840 -0.004 0.000 0.956 31 L CB -0.351 41.708 42.059 0.000 0.000 1.270 31 L HN 0.542 nan 8.230 nan 0.000 0.528 32 A N 0.832 123.647 122.820 -0.010 0.000 2.445 32 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 32 A C 0.956 178.536 177.584 -0.006 0.000 1.075 32 A CA 0.201 52.233 52.037 -0.008 0.000 0.777 32 A CB -0.272 18.721 19.000 -0.012 0.000 1.013 32 A HN 0.423 nan 8.150 nan 0.000 0.493 33 G N 0.829 109.627 108.800 -0.004 0.000 2.340 33 G HA2 0.396 4.355 3.960 -0.000 0.000 0.245 33 G HA3 0.396 4.355 3.960 -0.000 0.000 0.245 33 G C 0.498 175.397 174.900 -0.001 0.000 1.294 33 G CA 0.157 45.256 45.100 -0.002 0.000 0.896 33 G HN 0.940 nan 8.290 nan 0.000 0.522 34 K N 0.507 120.908 120.400 0.001 0.000 3.547 34 K HA -0.149 4.171 4.320 -0.000 0.000 0.309 34 K C 0.730 177.331 176.600 0.002 0.000 1.324 34 K CA 1.175 57.463 56.287 0.003 0.000 0.988 34 K CB -0.927 31.573 32.500 0.001 0.000 1.261 34 K HN 0.603 nan 8.250 nan 0.000 0.444 35 R N 0.932 121.431 120.500 -0.001 0.000 2.698 35 R HA 0.127 4.467 4.340 -0.000 0.000 0.422 35 R C -0.730 175.566 176.300 -0.008 0.000 1.073 35 R CA -0.213 55.884 56.100 -0.005 0.000 1.054 35 R CB 0.495 30.788 30.300 -0.011 0.000 1.373 35 R HN 0.156 nan 8.270 nan 0.000 0.593 36 E N 2.426 122.625 120.200 -0.001 0.000 1.861 36 E HA 0.196 4.545 4.350 -0.000 0.000 0.263 36 E C 0.551 177.151 176.600 -0.001 0.000 1.137 36 E CA 0.100 56.499 56.400 -0.002 0.000 0.944 36 E CB 0.341 30.043 29.700 0.002 0.000 1.092 36 E HN 0.281 nan 8.360 nan 0.000 0.420 37 M N -0.697 118.896 119.600 -0.012 0.000 2.683 37 M HA 0.871 5.351 4.480 -0.000 0.000 0.274 37 M C -1.503 174.765 176.300 -0.053 0.000 1.272 37 M CA -1.285 54.006 55.300 -0.015 0.000 0.833 37 M CB 1.925 34.521 32.600 -0.007 0.000 1.708 37 M HN 0.147 nan 8.290 nan 0.000 0.463 38 A N 1.492 124.275 122.820 -0.061 0.000 2.374 38 A HA 0.922 5.242 4.320 -0.000 0.000 0.317 38 A C -1.287 176.208 177.584 -0.148 0.000 1.094 38 A CA -0.791 51.141 52.037 -0.174 0.000 0.765 38 A CB 1.320 20.242 19.000 -0.130 0.000 1.268 38 A HN 0.827 nan 8.150 nan 0.000 0.438 39 I N 2.529 122.949 120.570 -0.249 0.000 2.533 39 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 39 I C -0.588 175.418 176.117 -0.186 0.000 1.056 39 I CA -0.475 60.738 61.300 -0.145 0.000 1.057 39 I CB 1.908 39.832 38.000 -0.127 0.000 1.240 39 I HN 0.703 nan 8.210 nan 0.000 0.423 40 I N 2.429 122.973 120.570 -0.042 0.000 2.603 40 I HA 0.828 4.998 4.170 -0.000 0.000 0.300 40 I C -0.186 175.928 176.117 -0.005 0.000 1.017 40 I CA -0.358 60.917 61.300 -0.042 0.000 1.098 40 I CB 2.252 40.265 38.000 0.021 0.000 1.279 40 I HN 0.580 nan 8.210 nan 0.000 0.437 41 T N 0.883 115.388 114.554 -0.082 0.000 2.916 41 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 41 T C -0.851 173.748 174.700 -0.169 0.000 1.055 41 T CA -0.532 61.565 62.100 -0.006 0.000 1.009 41 T CB 1.655 70.568 68.868 0.075 0.000 1.118 41 T HN 0.441 nan 8.240 nan 0.000 0.497 42 F N 0.811 120.875 119.950 0.190 0.000 2.523 42 F HA 0.506 5.033 4.527 0.000 0.000 0.329 42 F C 1.771 177.582 175.800 0.019 0.000 1.061 42 F CA -1.358 56.754 58.000 0.186 0.000 0.967 42 F CB 2.000 41.100 39.000 0.167 0.000 1.218 42 F HN 0.816 nan 8.300 nan 0.000 0.480 43 K N -0.154 120.321 120.400 0.124 0.000 2.442 43 K HA -0.148 4.172 4.320 -0.000 0.000 0.198 43 K C 0.649 177.175 176.600 -0.123 0.000 1.042 43 K CA 1.538 57.678 56.287 -0.245 0.000 0.958 43 K CB -0.431 31.984 32.500 -0.142 0.000 0.766 43 K HN 0.614 nan 8.250 nan 0.000 0.474 44 N N 0.637 119.349 118.700 0.020 0.000 2.515 44 N HA 0.019 4.759 4.740 -0.000 0.000 0.191 44 N C 1.046 176.546 175.510 -0.016 0.000 1.182 44 N CA 0.761 53.813 53.050 0.003 0.000 0.879 44 N CB 0.253 38.765 38.487 0.041 0.000 0.984 44 N HN 0.463 nan 8.380 nan 0.000 0.453 45 G N -1.408 107.371 108.800 -0.036 0.000 2.179 45 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 45 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 45 G C 0.272 175.136 174.900 -0.059 0.000 0.977 45 G CA 0.190 45.255 45.100 -0.058 0.000 0.641 45 G HN 0.853 nan 8.290 nan 0.000 0.533 46 A N 0.230 123.045 122.820 -0.008 0.000 2.520 46 A HA 0.610 4.930 4.320 -0.000 0.000 0.245 46 A C 0.617 178.051 177.584 -0.250 0.000 1.072 46 A CA 1.495 53.437 52.037 -0.158 0.000 0.761 46 A CB 0.331 19.324 19.000 -0.011 0.000 1.004 46 A HN 0.841 nan 8.150 nan 0.000 0.499 47 T N 2.282 116.451 114.554 -0.642 0.000 2.861 47 T HA 0.686 5.035 4.350 -0.000 0.000 0.287 47 T C -1.033 173.123 174.700 -0.907 0.000 1.003 47 T CA 0.021 61.819 62.100 -0.503 0.000 0.977 47 T CB 0.637 69.336 68.868 -0.282 0.000 0.996 47 T HN 0.390 nan 8.240 nan 0.000 0.448 48 F N 1.448 121.415 119.950 0.028 0.000 2.599 48 F HA 0.536 5.062 4.527 -0.000 0.000 0.311 48 F C -0.041 175.785 175.800 0.044 0.000 1.076 48 F CA -1.103 56.928 58.000 0.052 0.000 0.937 48 F CB 2.089 41.148 39.000 0.098 0.000 1.282 48 F HN 0.488 nan 8.300 nan 0.000 0.460 49 Q N 0.370 120.322 119.800 0.253 0.000 2.348 49 Q HA 0.823 5.162 4.340 -0.000 0.000 0.271 49 Q C -1.831 174.275 176.000 0.176 0.000 1.067 49 Q CA -1.145 54.751 55.803 0.155 0.000 0.839 49 Q CB 2.531 31.335 28.738 0.109 0.000 1.354 49 Q HN 0.425 nan 8.270 nan 0.000 0.447 50 V N 2.216 122.201 119.914 0.118 0.000 2.364 50 V HA 0.165 4.285 4.120 -0.000 0.000 0.272 50 V C 0.082 176.236 176.094 0.099 0.000 1.036 50 V CA -0.493 61.879 62.300 0.119 0.000 0.880 50 V CB 0.745 32.621 31.823 0.088 0.000 0.991 50 V HN 0.776 nan 8.190 nan 0.000 0.460 51 E N 2.596 122.876 120.200 0.135 0.000 2.418 51 E HA 0.157 4.507 4.350 -0.000 0.000 0.261 51 E C -0.309 176.347 176.600 0.093 0.000 1.070 51 E CA -0.365 56.111 56.400 0.127 0.000 0.931 51 E CB 1.113 30.928 29.700 0.192 0.000 0.954 51 E HN 0.477 nan 8.360 nan 0.000 0.439 52 V N 4.365 124.327 119.914 0.080 0.000 2.673 52 V HA -0.009 4.111 4.120 -0.000 0.000 0.303 52 V C -1.983 174.177 176.094 0.111 0.000 1.046 52 V CA -1.031 61.306 62.300 0.062 0.000 1.126 52 V CB 0.098 31.948 31.823 0.045 0.000 0.934 52 V HN 0.615 nan 8.190 nan 0.000 0.487 53 P HA 0.355 nan 4.420 nan 0.000 0.268 53 P C 0.185 177.598 177.300 0.188 0.000 1.204 53 P CA 0.527 63.679 63.100 0.086 0.000 0.768 53 P CB 0.657 32.349 31.700 -0.015 0.000 0.842 54 G N 0.273 109.298 108.800 0.374 0.000 2.749 54 G HA2 0.354 4.314 3.960 -0.000 0.000 0.300 54 G HA3 0.354 4.314 3.960 -0.000 0.000 0.300 54 G C 0.667 175.595 174.900 0.047 0.000 1.352 54 G CA -0.132 45.038 45.100 0.117 0.000 0.789 54 G HN 0.328 nan 8.290 nan 0.000 0.509 55 S N -0.432 115.253 115.700 -0.026 0.000 2.500 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 55 S C 1.885 176.424 174.600 -0.102 0.000 0.989 55 S CA 1.813 59.988 58.200 -0.041 0.000 0.951 55 S CB -0.156 63.022 63.200 -0.036 0.000 0.759 55 S HN 0.718 nan 8.310 nan 0.000 0.523 56 Q N 1.077 120.739 119.800 -0.229 0.000 2.369 56 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 56 Q C -0.278 175.510 176.000 -0.354 0.000 0.963 56 Q CA 0.885 56.484 55.803 -0.340 0.000 0.894 56 Q CB -0.735 27.704 28.738 -0.497 0.000 0.965 56 Q HN 0.777 nan 8.270 nan 0.000 0.475 57 H N 1.276 120.299 119.070 -0.077 0.000 2.467 57 H HA 0.446 5.002 4.556 -0.000 0.000 0.331 57 H C 0.294 175.610 175.328 -0.019 0.000 1.120 57 H CA -0.784 55.232 56.048 -0.055 0.000 1.270 57 H CB 1.332 31.070 29.762 -0.041 0.000 1.466 57 H HN 0.253 nan 8.280 nan 0.000 0.504 58 I N -1.000 119.648 120.570 0.129 0.000 2.834 58 I HA 0.177 4.347 4.170 -0.000 0.000 0.305 58 I C 0.393 176.558 176.117 0.080 0.000 1.008 58 I CA -0.751 60.599 61.300 0.084 0.000 1.273 58 I CB 1.035 39.080 38.000 0.075 0.000 1.432 58 I HN 0.477 nan 8.210 nan 0.000 0.557 59 D N 1.849 122.282 120.400 0.055 0.000 2.133 59 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 59 D C 2.297 178.620 176.300 0.038 0.000 0.997 59 D CA 2.224 56.249 54.000 0.042 0.000 0.840 59 D CB -0.217 40.602 40.800 0.032 0.000 0.947 59 D HN 0.801 nan 8.370 nan 0.000 0.452 60 S N -0.112 115.614 115.700 0.044 0.000 2.474 60 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 60 S C 1.695 176.320 174.600 0.041 0.000 0.997 60 S CA 0.627 58.852 58.200 0.041 0.000 0.949 60 S CB -0.288 62.942 63.200 0.049 0.000 0.766 60 S HN 0.336 nan 8.310 nan 0.000 0.517 61 Q N 0.823 120.653 119.800 0.049 0.000 2.389 61 Q HA 0.123 4.463 4.340 -0.000 0.000 0.204 61 Q C 1.934 177.914 176.000 -0.033 0.000 0.944 61 Q CA 0.486 56.308 55.803 0.032 0.000 0.908 61 Q CB -0.086 28.696 28.738 0.074 0.000 1.002 61 Q HN 0.602 nan 8.270 nan 0.000 0.493 62 K N 1.294 121.677 120.400 -0.029 0.000 2.009 62 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 62 K C 1.923 178.500 176.600 -0.038 0.000 1.049 62 K CA 1.279 57.534 56.287 -0.052 0.000 0.929 62 K CB -0.074 32.414 32.500 -0.021 0.000 0.714 62 K HN 0.079 nan 8.250 nan 0.000 0.440 63 K N 0.331 120.723 120.400 -0.013 0.000 2.147 63 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 63 K C 2.149 178.746 176.600 -0.005 0.000 1.049 63 K CA 1.157 57.441 56.287 -0.006 0.000 0.936 63 K CB -0.085 32.417 32.500 0.003 0.000 0.722 63 K HN 0.161 nan 8.250 nan 0.000 0.446 64 A N 1.129 123.947 122.820 -0.004 0.000 1.968 64 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 64 A C 2.025 179.606 177.584 -0.005 0.000 1.169 64 A CA 0.938 52.977 52.037 0.003 0.000 0.638 64 A CB -0.409 18.602 19.000 0.018 0.000 0.812 64 A HN 0.148 nan 8.150 nan 0.000 0.446 65 I N -0.163 120.384 120.570 -0.037 0.000 2.179 65 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 65 I C 2.380 178.489 176.117 -0.014 0.000 1.088 65 I CA 1.274 62.545 61.300 -0.048 0.000 1.357 65 I CB -0.271 37.643 38.000 -0.143 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.409 66 E N 0.490 120.681 120.200 -0.015 0.000 2.110 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 66 E C 2.128 178.736 176.600 0.015 0.000 0.988 66 E CA 0.933 57.334 56.400 0.003 0.000 0.804 66 E CB -0.432 29.268 29.700 -0.001 0.000 0.745 66 E HN 0.442 nan 8.360 nan 0.000 0.458 67 R N 0.273 120.780 120.500 0.011 0.000 2.081 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 67 R C 2.309 178.624 176.300 0.024 0.000 1.131 67 R CA 1.680 57.789 56.100 0.015 0.000 0.960 67 R CB -0.206 30.100 30.300 0.011 0.000 0.856 67 R HN 0.071 nan 8.270 nan 0.000 0.436 68 M N 1.258 120.876 119.600 0.030 0.000 2.108 68 M HA -0.141 4.338 4.480 -0.000 0.000 0.261 68 M C 1.641 177.983 176.300 0.071 0.000 1.066 68 M CA 1.867 57.194 55.300 0.046 0.000 1.107 68 M CB -0.002 32.627 32.600 0.049 0.000 1.356 68 M HN 0.024 nan 8.290 nan 0.000 0.406 69 K N -0.284 120.162 120.400 0.077 0.000 2.148 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 69 K C 1.542 178.200 176.600 0.096 0.000 1.050 69 K CA 1.329 57.691 56.287 0.126 0.000 0.942 69 K CB -0.296 32.274 32.500 0.116 0.000 0.724 69 K HN 0.383 nan 8.250 nan 0.000 0.446 70 D N 0.264 120.691 120.400 0.046 0.000 2.097 70 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 70 D C 1.853 178.149 176.300 -0.006 0.000 0.989 70 D CA 1.365 55.370 54.000 0.009 0.000 0.827 70 D CB -0.458 40.346 40.800 0.006 0.000 0.966 70 D HN 0.091 nan 8.370 nan 0.000 0.456 71 T N 1.220 115.784 114.554 0.016 0.000 2.684 71 T HA -0.087 4.262 4.350 -0.000 0.000 0.267 71 T C 2.203 176.915 174.700 0.021 0.000 1.036 71 T CA 0.666 62.775 62.100 0.016 0.000 1.148 71 T CB -0.311 68.573 68.868 0.026 0.000 0.863 71 T HN 0.122 nan 8.240 nan 0.000 0.436 72 L N 0.434 121.694 121.223 0.061 0.000 2.093 72 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 72 L C 2.853 179.698 176.870 -0.042 0.000 1.085 72 L CA 1.246 56.149 54.840 0.105 0.000 0.755 72 L CB -0.525 41.684 42.059 0.250 0.000 0.904 72 L HN 0.178 nan 8.230 nan 0.000 0.435 73 R N 0.409 120.750 120.500 -0.266 0.000 2.073 73 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 73 R C 2.353 178.504 176.300 -0.249 0.000 1.134 73 R CA 1.490 57.208 56.100 -0.637 0.000 0.952 73 R CB -0.157 29.805 30.300 -0.563 0.000 0.850 73 R HN 0.239 nan 8.270 nan 0.000 0.433 74 I N 0.954 121.447 120.570 -0.128 0.000 2.439 74 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 74 I C 2.011 178.095 176.117 -0.054 0.000 1.139 74 I CA 1.405 62.658 61.300 -0.078 0.000 1.438 74 I CB -0.888 37.080 38.000 -0.054 0.000 1.085 74 I HN 0.313 nan 8.210 nan 0.000 0.427 75 A N 0.360 123.166 122.820 -0.022 0.000 1.883 75 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 75 A C 2.307 179.884 177.584 -0.013 0.000 1.186 75 A CA 1.958 53.997 52.037 0.004 0.000 0.624 75 A CB -1.344 17.686 19.000 0.050 0.000 0.822 75 A HN 0.559 nan 8.150 nan 0.000 0.444 76 Y N 0.594 120.839 120.300 -0.091 0.000 2.053 76 Y HA -0.229 4.321 4.550 -0.000 0.000 0.277 76 Y C 1.991 177.835 175.900 -0.093 0.000 1.159 76 Y CA 2.149 60.191 58.100 -0.096 0.000 1.125 76 Y CB -0.475 37.904 38.460 -0.134 0.000 0.969 76 Y HN 0.214 nan 8.280 nan 0.000 0.492 77 L N -0.413 120.667 121.223 -0.238 0.000 2.131 77 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 77 L C 2.224 178.950 176.870 -0.239 0.000 1.092 77 L CA 1.817 56.493 54.840 -0.273 0.000 0.759 77 L CB -0.847 41.149 42.059 -0.104 0.000 0.903 77 L HN 0.426 nan 8.230 nan 0.000 0.435 78 T N -4.546 109.907 114.554 -0.169 0.000 3.107 78 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 78 T C 0.643 175.271 174.700 -0.119 0.000 1.096 78 T CA -0.162 61.867 62.100 -0.118 0.000 1.012 78 T CB -0.034 68.791 68.868 -0.071 0.000 0.977 78 T HN 0.369 nan 8.240 nan 0.000 0.527 79 E N 0.345 120.440 120.200 -0.175 0.000 2.586 79 E HA -0.177 4.173 4.350 -0.000 0.000 0.259 79 E C 0.254 176.826 176.600 -0.046 0.000 1.107 79 E CA 0.037 56.358 56.400 -0.132 0.000 0.754 79 E CB -2.076 27.554 29.700 -0.117 0.000 1.335 79 E HN 0.845 nan 8.360 nan 0.000 0.411 80 A N 1.466 124.269 122.820 -0.027 0.000 2.477 80 A HA 0.201 4.521 4.320 -0.000 0.000 0.246 80 A C 0.476 178.090 177.584 0.051 0.000 1.078 80 A CA 0.141 52.184 52.037 0.009 0.000 0.770 80 A CB 0.516 19.522 19.000 0.011 0.000 1.011 80 A HN 0.232 nan 8.150 nan 0.000 0.494 81 K N 2.507 122.939 120.400 0.052 0.000 2.339 81 K HA 0.375 4.695 4.320 -0.000 0.000 0.286 81 K C -0.878 175.772 176.600 0.084 0.000 1.050 81 K CA -0.322 56.013 56.287 0.081 0.000 0.956 81 K CB 0.457 32.988 32.500 0.051 0.000 0.990 81 K HN 0.408 nan 8.250 nan 0.000 0.475 82 V N 5.220 125.214 119.914 0.133 0.000 2.432 82 V HA 0.021 4.141 4.120 -0.000 0.000 0.271 82 V C 1.296 177.399 176.094 0.015 0.000 1.046 82 V CA -0.153 62.209 62.300 0.102 0.000 0.945 82 V CB 1.058 33.011 31.823 0.217 0.000 0.992 82 V HN 0.986 nan 8.190 nan 0.000 0.471 83 E N 4.736 124.931 120.200 -0.008 0.000 2.011 83 E HA 0.044 4.393 4.350 -0.000 0.000 0.191 83 E C 0.310 176.867 176.600 -0.071 0.000 0.979 83 E CA 0.756 57.137 56.400 -0.032 0.000 0.822 83 E CB 0.389 30.076 29.700 -0.022 0.000 0.782 83 E HN 0.637 nan 8.360 nan 0.000 0.459 84 K N 0.138 120.495 120.400 -0.073 0.000 2.385 84 K HA 0.495 4.815 4.320 -0.000 0.000 0.248 84 K C -1.133 175.394 176.600 -0.122 0.000 0.955 84 K CA -0.556 55.673 56.287 -0.096 0.000 0.816 84 K CB 2.301 34.758 32.500 -0.070 0.000 1.250 84 K HN 0.055 nan 8.250 nan 0.000 0.434 85 L N 1.296 122.418 121.223 -0.167 0.000 2.346 85 L HA 0.468 4.808 4.340 -0.000 0.000 0.276 85 L C -0.672 176.114 176.870 -0.140 0.000 1.006 85 L CA -1.049 53.667 54.840 -0.206 0.000 0.817 85 L CB 1.861 43.657 42.059 -0.438 0.000 1.272 85 L HN 0.674 nan 8.230 nan 0.000 0.421 86 c N 5.179 123.684 118.600 -0.158 0.000 2.265 86 c HA 0.729 5.299 4.570 -0.000 0.000 0.332 86 c C 0.163 174.106 174.090 -0.246 0.000 1.248 86 c CA -0.471 55.744 56.329 -0.190 0.000 1.727 86 c CB -0.154 42.211 42.510 -0.241 0.000 2.348 86 c HN 0.613 nan 8.230 nan 0.000 0.519 87 V N 4.878 124.691 119.914 -0.169 0.000 2.914 87 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 87 V C -0.669 175.317 176.094 -0.180 0.000 1.084 87 V CA -0.916 61.335 62.300 -0.082 0.000 0.963 87 V CB 1.638 33.608 31.823 0.245 0.000 1.025 87 V HN 0.909 nan 8.190 nan 0.000 0.432 88 W N 3.462 124.777 121.300 0.025 0.000 2.311 88 W HA 0.323 4.982 4.660 -0.000 0.000 0.310 88 W C 0.469 176.922 176.519 -0.110 0.000 1.274 88 W CA -0.042 57.291 57.345 -0.020 0.000 1.215 88 W CB 1.174 30.636 29.460 0.003 0.000 1.227 88 W HN 1.008 nan 8.180 nan 0.000 0.523 89 N N 1.212 119.893 118.700 -0.031 0.000 2.251 89 N HA -0.128 4.612 4.740 -0.000 0.000 0.217 89 N C 0.260 175.722 175.510 -0.079 0.000 1.124 89 N CA -0.047 52.759 53.050 -0.407 0.000 0.843 89 N CB -0.535 37.621 38.487 -0.552 0.000 1.024 89 N HN 0.265 nan 8.380 nan 0.000 0.501 90 N N 0.172 118.909 118.700 0.062 0.000 2.251 90 N HA 0.059 4.798 4.740 -0.000 0.000 0.217 90 N C -0.547 175.010 175.510 0.080 0.000 1.124 90 N CA -0.009 53.084 53.050 0.071 0.000 0.843 90 N CB 0.355 38.880 38.487 0.063 0.000 1.024 90 N HN -0.024 nan 8.380 nan 0.000 0.501 91 K N -0.163 120.315 120.400 0.130 0.000 2.435 91 K HA 0.481 4.800 4.320 -0.000 0.000 0.251 91 K C -0.943 175.787 176.600 0.217 0.000 0.954 91 K CA -0.381 55.991 56.287 0.141 0.000 0.820 91 K CB 2.030 34.618 32.500 0.147 0.000 1.292 91 K HN -0.052 nan 8.250 nan 0.000 0.436 92 T N 2.718 117.359 114.554 0.145 0.000 2.841 92 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 92 T C -2.393 172.345 174.700 0.063 0.000 0.991 92 T CA -1.345 60.824 62.100 0.115 0.000 0.966 92 T CB 1.574 70.483 68.868 0.070 0.000 0.962 92 T HN 0.281 nan 8.240 nan 0.000 0.438 93 P HA 0.069 nan 4.420 nan 0.000 0.269 93 P C -0.017 177.392 177.300 0.181 0.000 1.211 93 P CA -0.203 62.899 63.100 0.003 0.000 0.781 93 P CB 0.225 31.897 31.700 -0.048 0.000 0.877 94 H N -0.436 118.688 119.070 0.089 0.000 2.972 94 H HA 0.242 4.798 4.556 -0.000 0.000 0.343 94 H C 0.297 175.819 175.328 0.323 0.000 1.054 94 H CA -0.602 55.596 56.048 0.249 0.000 1.412 94 H CB 0.460 30.445 29.762 0.372 0.000 1.385 94 H HN 0.462 nan 8.280 nan 0.000 0.600 95 A N 4.576 127.666 122.820 0.451 0.000 2.274 95 A HA 0.308 4.628 4.320 -0.000 0.000 0.309 95 A C 0.161 177.993 177.584 0.413 0.000 1.226 95 A CA -0.666 51.622 52.037 0.417 0.000 0.853 95 A CB 0.166 19.417 19.000 0.417 0.000 1.146 95 A HN 0.654 nan 8.150 nan 0.000 0.518 96 I N 2.473 123.223 120.570 0.299 0.000 2.533 96 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 96 I C 1.304 177.488 176.117 0.111 0.000 1.109 96 I CA 0.248 61.631 61.300 0.137 0.000 1.412 96 I CB 1.391 39.451 38.000 0.099 0.000 1.396 96 I HN 0.794 nan 8.210 nan 0.000 0.543 97 A N 5.422 128.115 122.820 -0.211 0.000 2.108 97 A HA 0.717 5.037 4.320 -0.000 0.000 0.206 97 A C 0.764 178.195 177.584 -0.255 0.000 1.212 97 A CA 0.656 52.425 52.037 -0.447 0.000 0.843 97 A CB 0.326 18.533 19.000 -1.322 0.000 0.902 97 A HN 0.757 nan 8.150 nan 0.000 0.477 98 A N -0.979 121.719 122.820 -0.204 0.000 2.612 98 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 98 A C -1.382 176.142 177.584 -0.100 0.000 1.075 98 A CA -0.242 51.718 52.037 -0.129 0.000 0.680 98 A CB 0.643 19.560 19.000 -0.139 0.000 1.279 98 A HN 0.703 nan 8.150 nan 0.000 0.411 99 I N 0.940 121.473 120.570 -0.061 0.000 2.686 99 I HA 0.699 4.869 4.170 -0.000 0.000 0.295 99 I C -0.387 175.710 176.117 -0.033 0.000 1.114 99 I CA -0.328 60.944 61.300 -0.046 0.000 1.038 99 I CB 2.285 40.279 38.000 -0.010 0.000 1.238 99 I HN 0.903 nan 8.210 nan 0.000 0.420 100 S N 7.145 122.826 115.700 -0.033 0.000 2.513 100 S HA 0.733 5.203 4.470 -0.000 0.000 0.299 100 S C -0.824 173.772 174.600 -0.007 0.000 1.087 100 S CA -0.889 57.299 58.200 -0.020 0.000 1.012 100 S CB 1.922 65.105 63.200 -0.027 0.000 1.044 100 S HN 0.627 nan 8.310 nan 0.000 0.485 101 M N 2.224 121.825 119.600 0.002 0.000 2.393 101 M HA 0.782 5.262 4.480 -0.000 0.000 0.316 101 M C -0.563 175.740 176.300 0.005 0.000 1.087 101 M CA -0.474 54.833 55.300 0.012 0.000 0.937 101 M CB 2.238 34.849 32.600 0.018 0.000 1.668 101 M HN 1.056 nan 8.290 nan 0.000 0.438 102 A N 2.571 125.395 122.820 0.007 0.000 2.608 102 A HA 0.789 5.109 4.320 -0.000 0.000 0.292 102 A C -0.913 176.676 177.584 0.008 0.000 1.066 102 A CA -0.865 51.175 52.037 0.004 0.000 0.676 102 A CB 1.217 20.216 19.000 -0.001 0.000 1.277 102 A HN 0.914 nan 8.150 nan 0.000 0.413 103 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 53.054 53.050 0.008 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667