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 2p3c_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKVGGQLK EALLDTGADD TVLEDIALPG KWKPKMIGGI DATA SEQUENCE GGFIKVKQYE NVSLEIXGHK AIGTVLVGPT PVNIIGRNML TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 1.197 121.009 119.800 0.020 0.000 2.368 2 Q HA 0.540 4.881 4.340 0.001 0.000 0.256 2 Q C -0.848 175.170 176.000 0.030 0.000 0.980 2 Q CA -0.527 55.289 55.803 0.022 0.000 0.887 2 Q CB 0.482 29.238 28.738 0.029 0.000 1.221 2 Q HN 0.359 nan 8.270 nan 0.000 0.458 3 I N 4.537 125.120 120.570 0.021 0.000 2.301 3 I HA 0.165 4.336 4.170 0.001 0.000 0.292 3 I C 0.878 177.015 176.117 0.033 0.000 1.046 3 I CA -0.482 60.835 61.300 0.028 0.000 1.282 3 I CB 1.195 39.201 38.000 0.010 0.000 1.409 3 I HN 0.660 nan 8.210 nan 0.000 0.484 4 T N 3.718 118.315 114.554 0.072 0.000 2.698 4 T HA 0.347 4.697 4.350 0.001 0.000 0.295 4 T C 0.492 175.181 174.700 -0.018 0.000 1.007 4 T CA -0.371 61.768 62.100 0.065 0.000 0.980 4 T CB 0.952 69.976 68.868 0.259 0.000 1.036 4 T HN 0.491 nan 8.240 nan 0.000 0.526 5 L N -0.613 120.480 121.223 -0.217 0.000 3.168 5 L HA 0.336 4.677 4.340 0.001 0.000 0.277 5 L C 1.093 177.788 176.870 -0.293 0.000 1.245 5 L CA -0.572 54.127 54.840 -0.235 0.000 1.035 5 L CB -0.117 41.790 42.059 -0.252 0.000 1.399 5 L HN 0.750 nan 8.230 nan 0.000 0.580 6 W N 0.375 121.669 121.300 -0.009 0.000 2.363 6 W HA -0.082 4.579 4.660 0.001 0.000 0.296 6 W C 1.653 178.166 176.519 -0.010 0.000 1.212 6 W CA 0.722 58.061 57.345 -0.009 0.000 1.260 6 W CB 0.203 29.659 29.460 -0.006 0.000 1.131 6 W HN -0.083 nan 8.180 nan 0.000 0.530 7 K N 0.493 120.999 120.400 0.178 0.000 2.306 7 K HA 0.330 4.651 4.320 0.001 0.000 0.236 7 K C -0.235 176.388 176.600 0.038 0.000 1.013 7 K CA -1.014 55.331 56.287 0.097 0.000 0.857 7 K CB 1.165 33.720 32.500 0.093 0.000 1.214 7 K HN -0.198 nan 8.250 nan 0.000 0.449 8 R N 1.993 122.505 120.500 0.021 0.000 2.585 8 R HA 0.013 4.354 4.340 0.001 0.000 0.275 8 R C -1.806 174.496 176.300 0.003 0.000 1.018 8 R CA -0.912 55.189 56.100 0.001 0.000 1.072 8 R CB 0.197 30.496 30.300 -0.001 0.000 0.953 8 R HN 0.272 nan 8.270 nan 0.000 0.419 9 P HA 0.029 nan 4.420 nan 0.000 0.230 9 P C -0.664 176.632 177.300 -0.006 0.000 1.791 9 P CA 0.233 63.329 63.100 -0.006 0.000 1.020 9 P CB 0.041 31.730 31.700 -0.019 0.000 1.977 10 L N 2.333 123.556 121.223 0.001 0.000 2.331 10 L HA 0.332 4.673 4.340 0.001 0.000 0.278 10 L C 0.930 177.802 176.870 0.003 0.000 1.106 10 L CA -0.606 54.233 54.840 -0.000 0.000 0.824 10 L CB 1.241 43.301 42.059 0.002 0.000 1.142 10 L HN 0.090 nan 8.230 nan 0.000 0.443 11 V N -0.608 119.307 119.914 0.001 0.000 3.001 11 V HA 0.571 4.692 4.120 0.001 0.000 0.314 11 V C 0.038 176.136 176.094 0.006 0.000 1.099 11 V CA -0.749 61.555 62.300 0.006 0.000 0.989 11 V CB 1.716 33.542 31.823 0.006 0.000 1.040 11 V HN 0.645 nan 8.190 nan 0.000 0.434 12 T N 4.522 119.082 114.554 0.011 0.000 2.851 12 T HA 0.627 4.978 4.350 0.001 0.000 0.298 12 T C 0.016 174.723 174.700 0.012 0.000 0.977 12 T CA 0.220 62.325 62.100 0.009 0.000 1.126 12 T CB 0.338 69.212 68.868 0.011 0.000 0.916 12 T HN 0.932 nan 8.240 nan 0.000 0.529 13 I N -0.344 120.230 120.570 0.005 0.000 2.740 13 I HA 0.755 4.926 4.170 0.001 0.000 0.303 13 I C -0.655 175.462 176.117 0.000 0.000 1.044 13 I CA -1.264 60.039 61.300 0.006 0.000 1.064 13 I CB 2.217 40.217 38.000 0.000 0.000 1.249 13 I HN 0.355 nan 8.210 nan 0.000 0.433 14 K N 4.344 124.745 120.400 0.001 0.000 2.413 14 K HA 0.719 5.040 4.320 0.001 0.000 0.257 14 K C -2.015 174.579 176.600 -0.010 0.000 0.946 14 K CA -0.699 55.585 56.287 -0.005 0.000 0.823 14 K CB 2.170 34.669 32.500 -0.002 0.000 1.109 14 K HN 0.646 nan 8.250 nan 0.000 0.427 15 V N 3.643 123.545 119.914 -0.020 0.000 2.733 15 V HA 0.525 4.645 4.120 0.001 0.000 0.306 15 V C 0.261 176.330 176.094 -0.042 0.000 1.084 15 V CA 0.432 62.714 62.300 -0.031 0.000 0.905 15 V CB 1.483 33.282 31.823 -0.041 0.000 1.010 15 V HN 0.998 nan 8.190 nan 0.000 0.424 16 G N 4.409 113.183 108.800 -0.043 0.000 2.379 16 G HA2 0.027 3.988 3.960 0.001 0.000 0.297 16 G HA3 0.027 3.988 3.960 0.001 0.000 0.297 16 G C 1.455 176.336 174.900 -0.033 0.000 1.004 16 G CA 1.336 46.409 45.100 -0.045 0.000 0.921 16 G HN 2.657 nan 8.290 nan 0.000 0.511 17 G N -2.241 106.545 108.800 -0.023 0.000 2.199 17 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 17 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 17 G C 0.274 175.164 174.900 -0.018 0.000 0.982 17 G CA 1.048 46.138 45.100 -0.017 0.000 0.632 17 G HN 1.139 nan 8.290 nan 0.000 0.529 18 Q N -0.441 119.345 119.800 -0.024 0.000 2.257 18 Q HA 0.751 5.092 4.340 0.001 0.000 0.262 18 Q C -0.142 175.846 176.000 -0.019 0.000 0.997 18 Q CA -0.761 55.028 55.803 -0.023 0.000 0.873 18 Q CB 1.955 30.675 28.738 -0.030 0.000 1.312 18 Q HN 0.299 nan 8.270 nan 0.000 0.450 19 L N 2.242 123.455 121.223 -0.015 0.000 2.287 19 L HA 0.539 4.880 4.340 0.001 0.000 0.287 19 L C -0.285 176.577 176.870 -0.013 0.000 1.022 19 L CA -0.694 54.139 54.840 -0.011 0.000 0.814 19 L CB 0.750 42.804 42.059 -0.007 0.000 1.217 19 L HN 0.366 nan 8.230 nan 0.000 0.420 20 K N 2.156 122.549 120.400 -0.012 0.000 2.444 20 K HA 0.507 4.828 4.320 0.001 0.000 0.252 20 K C -1.053 175.542 176.600 -0.009 0.000 0.993 20 K CA -0.898 55.380 56.287 -0.014 0.000 0.847 20 K CB 2.629 35.117 32.500 -0.020 0.000 1.340 20 K HN 0.378 nan 8.250 nan 0.000 0.446 21 E N 0.218 120.413 120.200 -0.009 0.000 2.204 21 E HA 0.653 5.004 4.350 0.001 0.000 0.276 21 E C -1.399 175.196 176.600 -0.009 0.000 0.974 21 E CA -0.485 55.911 56.400 -0.006 0.000 0.815 21 E CB 1.468 31.166 29.700 -0.005 0.000 1.119 21 E HN 0.629 nan 8.360 nan 0.000 0.393 22 A N 3.177 125.992 122.820 -0.008 0.000 2.587 22 A HA 0.609 4.930 4.320 0.001 0.000 0.293 22 A C -1.891 175.687 177.584 -0.010 0.000 1.087 22 A CA -0.776 51.254 52.037 -0.011 0.000 0.692 22 A CB 1.129 20.122 19.000 -0.012 0.000 1.291 22 A HN 0.552 nan 8.150 nan 0.000 0.407 23 L N 1.336 122.551 121.223 -0.014 0.000 2.272 23 L HA 0.566 4.907 4.340 0.001 0.000 0.289 23 L C -0.820 176.039 176.870 -0.018 0.000 1.032 23 L CA -0.310 54.520 54.840 -0.016 0.000 0.810 23 L CB 0.815 42.862 42.059 -0.019 0.000 1.205 23 L HN 0.591 nan 8.230 nan 0.000 0.422 24 L N 5.079 126.290 121.223 -0.019 0.000 2.485 24 L HA 0.217 4.558 4.340 0.001 0.000 0.279 24 L C -0.405 176.449 176.870 -0.025 0.000 1.124 24 L CA 0.112 54.939 54.840 -0.022 0.000 0.888 24 L CB 0.001 42.045 42.059 -0.025 0.000 1.217 24 L HN 0.606 nan 8.230 nan 0.000 0.464 25 D N 1.934 122.320 120.400 -0.025 0.000 2.446 25 D HA 0.102 4.743 4.640 0.001 0.000 0.251 25 D C 1.244 177.528 176.300 -0.025 0.000 1.137 25 D CA -0.422 53.562 54.000 -0.028 0.000 0.890 25 D CB 1.305 42.088 40.800 -0.028 0.000 1.071 25 D HN 0.550 nan 8.370 nan 0.000 0.528 26 T N -0.280 114.258 114.554 -0.026 0.000 3.007 26 T HA -0.013 4.337 4.350 0.001 0.000 0.270 26 T C 1.694 176.380 174.700 -0.022 0.000 1.107 26 T CA 0.707 62.794 62.100 -0.021 0.000 1.118 26 T CB 0.001 68.858 68.868 -0.019 0.000 0.889 26 T HN 0.306 nan 8.240 nan 0.000 0.506 27 G N 0.548 109.330 108.800 -0.029 0.000 3.088 27 G HA2 0.511 4.472 3.960 0.001 0.000 0.212 27 G HA3 0.511 4.472 3.960 0.001 0.000 0.212 27 G C 0.338 175.218 174.900 -0.032 0.000 1.173 27 G CA -0.014 45.067 45.100 -0.032 0.000 0.779 27 G HN 0.814 nan 8.290 nan 0.000 0.540 28 A N 0.487 123.291 122.820 -0.027 0.000 2.287 28 A HA 0.534 4.855 4.320 0.001 0.000 0.317 28 A C 0.713 178.288 177.584 -0.015 0.000 1.220 28 A CA -0.533 51.489 52.037 -0.025 0.000 0.835 28 A CB 0.948 19.934 19.000 -0.025 0.000 1.180 28 A HN 0.059 nan 8.150 nan 0.000 0.500 29 D N 1.097 121.490 120.400 -0.012 0.000 2.117 29 D HA -0.079 4.561 4.640 0.001 0.000 0.197 29 D C -0.019 176.283 176.300 0.004 0.000 0.987 29 D CA 1.595 55.594 54.000 -0.001 0.000 0.829 29 D CB 0.167 40.970 40.800 0.005 0.000 0.961 29 D HN 0.605 nan 8.370 nan 0.000 0.460 30 D N -0.450 119.951 120.400 0.002 0.000 2.374 30 D HA 0.275 4.916 4.640 0.001 0.000 0.239 30 D C -0.393 175.910 176.300 0.005 0.000 0.991 30 D CA -0.311 53.695 54.000 0.010 0.000 0.960 30 D CB 1.713 42.523 40.800 0.017 0.000 1.284 30 D HN -0.263 nan 8.370 nan 0.000 0.512 31 T N 0.687 115.248 114.554 0.012 0.000 2.749 31 T HA 0.437 4.788 4.350 0.001 0.000 0.287 31 T C -0.224 174.481 174.700 0.008 0.000 0.970 31 T CA -0.472 61.632 62.100 0.007 0.000 0.980 31 T CB 0.761 69.635 68.868 0.010 0.000 0.924 31 T HN 0.035 nan 8.240 nan 0.000 0.456 32 V N 5.782 125.694 119.914 -0.003 0.000 2.483 32 V HA 0.539 4.660 4.120 0.001 0.000 0.297 32 V C -0.396 175.688 176.094 -0.017 0.000 1.027 32 V CA -0.903 61.393 62.300 -0.006 0.000 0.855 32 V CB 1.478 33.294 31.823 -0.011 0.000 0.995 32 V HN 0.718 nan 8.190 nan 0.000 0.424 33 L N 3.611 124.820 121.223 -0.023 0.000 2.346 33 L HA 0.768 5.109 4.340 0.001 0.000 0.274 33 L C -0.292 176.553 176.870 -0.043 0.000 1.007 33 L CA -0.562 54.256 54.840 -0.036 0.000 0.818 33 L CB 2.279 44.308 42.059 -0.050 0.000 1.284 33 L HN 0.777 nan 8.230 nan 0.000 0.424 34 E N 0.886 121.061 120.200 -0.041 0.000 2.227 34 E HA 0.295 4.645 4.350 0.001 0.000 0.268 34 E C -1.082 175.491 176.600 -0.045 0.000 0.907 34 E CA -0.394 55.981 56.400 -0.043 0.000 0.786 34 E CB 1.373 31.053 29.700 -0.033 0.000 1.191 34 E HN 0.547 nan 8.360 nan 0.000 0.411 35 D N 1.609 121.981 120.400 -0.048 0.000 2.699 35 D HA -0.178 4.462 4.640 0.001 0.000 0.239 35 D C -0.725 175.543 176.300 -0.053 0.000 1.136 35 D CA 1.542 55.516 54.000 -0.044 0.000 0.668 35 D CB -1.625 39.156 40.800 -0.033 0.000 1.060 35 D HN 0.509 nan 8.370 nan 0.000 0.429 36 I N -3.771 116.755 120.570 -0.074 0.000 2.465 36 I HA 0.713 4.884 4.170 0.001 0.000 0.291 36 I C 0.210 176.260 176.117 -0.112 0.000 1.014 36 I CA -1.375 59.871 61.300 -0.090 0.000 1.093 36 I CB 2.194 40.130 38.000 -0.107 0.000 1.267 36 I HN -0.026 nan 8.210 nan 0.000 0.431 37 A N 7.741 130.506 122.820 -0.091 0.000 2.438 37 A HA 0.500 4.821 4.320 0.001 0.000 0.280 37 A C -0.270 177.224 177.584 -0.151 0.000 1.160 37 A CA -0.100 51.882 52.037 -0.091 0.000 0.821 37 A CB -0.174 18.796 19.000 -0.050 0.000 1.101 37 A HN 0.770 nan 8.150 nan 0.000 0.515 38 L N 5.671 126.740 121.223 -0.256 0.000 2.296 38 L HA 0.407 4.748 4.340 0.001 0.000 0.286 38 L C -1.824 174.928 176.870 -0.196 0.000 1.023 38 L CA -1.841 52.753 54.840 -0.411 0.000 0.812 38 L CB 1.999 43.427 42.059 -1.053 0.000 1.223 38 L HN 0.582 nan 8.230 nan 0.000 0.421 39 P HA 0.409 nan 4.420 nan 0.000 0.278 39 P C 0.069 177.510 177.300 0.236 0.000 1.238 39 P CA 0.243 63.396 63.100 0.088 0.000 0.794 39 P CB 1.556 33.286 31.700 0.049 0.000 0.955 40 G N 1.343 110.297 108.800 0.256 0.000 2.627 40 G HA2 -0.110 3.851 3.960 0.001 0.000 0.214 40 G HA3 -0.110 3.851 3.960 0.001 0.000 0.214 40 G C -0.573 174.522 174.900 0.325 0.000 1.331 40 G CA -0.354 44.897 45.100 0.251 0.000 0.891 40 G HN 0.912 nan 8.290 nan 0.000 0.539 41 K N -0.065 120.432 120.400 0.161 0.000 2.180 41 K HA 0.577 4.897 4.320 0.001 0.000 0.251 41 K C 0.345 176.925 176.600 -0.034 0.000 1.014 41 K CA 0.438 56.724 56.287 -0.002 0.000 0.913 41 K CB 1.211 33.657 32.500 -0.090 0.000 1.008 41 K HN 1.437 nan 8.250 nan 0.000 0.490 42 W N -0.994 120.121 121.300 -0.308 0.000 2.937 42 W HA 0.506 5.168 4.660 0.002 0.000 0.360 42 W C -1.734 174.636 176.519 -0.249 0.000 1.215 42 W CA -0.997 56.064 57.345 -0.473 0.000 1.183 42 W CB 0.613 29.501 29.460 -0.953 0.000 1.458 42 W HN 0.475 nan 8.180 nan 0.000 0.574 43 K N 1.612 122.096 120.400 0.140 0.000 2.426 43 K HA 0.482 4.803 4.320 0.001 0.000 0.251 43 K C -2.553 174.248 176.600 0.335 0.000 0.941 43 K CA -1.719 54.607 56.287 0.065 0.000 0.808 43 K CB 2.887 35.388 32.500 0.002 0.000 1.265 43 K HN -0.038 nan 8.250 nan 0.000 0.432 44 P HA 0.114 nan 4.420 nan 0.000 0.271 44 P C -1.158 176.242 177.300 0.166 0.000 1.216 44 P CA -0.144 63.148 63.100 0.320 0.000 0.776 44 P CB 0.908 32.746 31.700 0.231 0.000 0.881 45 K N 2.393 122.876 120.400 0.138 0.000 2.536 45 K HA 0.528 4.849 4.320 0.001 0.000 0.269 45 K C -1.071 175.589 176.600 0.099 0.000 0.965 45 K CA -0.782 55.566 56.287 0.101 0.000 0.860 45 K CB 1.885 34.441 32.500 0.093 0.000 1.423 45 K HN 0.436 nan 8.250 nan 0.000 0.438 46 M N 4.445 124.115 119.600 0.117 0.000 2.321 46 M HA 0.438 4.919 4.480 0.001 0.000 0.315 46 M C -0.225 176.213 176.300 0.229 0.000 1.052 46 M CA -0.826 54.581 55.300 0.178 0.000 0.936 46 M CB 1.212 33.917 32.600 0.176 0.000 1.639 46 M HN 0.500 nan 8.290 nan 0.000 0.433 47 I N -0.326 120.357 120.570 0.188 0.000 2.530 47 I HA 0.960 5.131 4.170 0.001 0.000 0.297 47 I C 0.165 176.184 176.117 -0.164 0.000 1.011 47 I CA -0.805 60.538 61.300 0.072 0.000 1.107 47 I CB 2.013 40.012 38.000 -0.002 0.000 1.285 47 I HN 0.655 nan 8.210 nan 0.000 0.436 48 G N 2.365 110.832 108.800 -0.555 0.000 2.400 48 G HA2 0.762 4.723 3.960 0.001 0.000 0.333 48 G HA3 0.762 4.723 3.960 0.001 0.000 0.333 48 G C -0.552 173.991 174.900 -0.595 0.000 1.143 48 G CA -0.547 43.763 45.100 -1.318 0.000 0.914 48 G HN 1.071 nan 8.290 nan 0.000 0.480 49 G N -0.400 108.106 108.800 -0.491 0.000 2.947 49 G HA2 0.485 4.445 3.960 0.001 0.000 0.293 49 G HA3 0.485 4.445 3.960 0.001 0.000 0.293 49 G C -1.014 173.768 174.900 -0.196 0.000 1.243 49 G CA -0.864 44.081 45.100 -0.257 0.000 0.802 49 G HN 0.665 nan 8.290 nan 0.000 0.560 50 I N 1.157 121.656 120.570 -0.120 0.000 2.648 50 I HA 0.364 4.535 4.170 0.001 0.000 0.284 50 I C 1.568 177.644 176.117 -0.067 0.000 1.153 50 I CA 2.103 63.356 61.300 -0.078 0.000 1.426 50 I CB 1.198 39.164 38.000 -0.056 0.000 1.381 50 I HN 1.367 nan 8.210 nan 0.000 0.571 51 G N 3.523 112.299 108.800 -0.040 0.000 2.189 51 G HA2 -0.048 3.912 3.960 0.001 0.000 0.267 51 G HA3 -0.048 3.912 3.960 0.001 0.000 0.267 51 G C 0.560 175.461 174.900 0.001 0.000 0.975 51 G CA 0.184 45.274 45.100 -0.015 0.000 0.644 51 G HN 1.654 nan 8.290 nan 0.000 0.537 52 G N -1.882 106.902 108.800 -0.026 0.000 2.302 52 G HA2 0.479 4.439 3.960 0.001 0.000 0.264 52 G HA3 0.479 4.439 3.960 0.001 0.000 0.264 52 G C -1.092 173.768 174.900 -0.066 0.000 1.335 52 G CA -0.271 44.861 45.100 0.054 0.000 0.982 52 G HN 0.941 nan 8.290 nan 0.000 0.473 53 F N 0.717 120.668 119.950 0.000 0.000 2.520 53 F HA 0.752 5.279 4.527 -0.001 0.000 0.322 53 F C 0.750 176.551 175.800 0.001 0.000 1.103 53 F CA -0.682 57.319 58.000 0.002 0.000 0.926 53 F CB 2.018 41.020 39.000 0.004 0.000 1.154 53 F HN 0.614 nan 8.300 nan 0.000 0.453 54 I N -0.308 120.346 120.570 0.139 0.000 2.648 54 I HA 0.623 4.794 4.170 0.001 0.000 0.304 54 I C -1.074 175.103 176.117 0.101 0.000 1.009 54 I CA -1.065 60.288 61.300 0.088 0.000 1.114 54 I CB 1.871 39.888 38.000 0.029 0.000 1.293 54 I HN 0.414 nan 8.210 nan 0.000 0.449 55 K N 4.147 124.588 120.400 0.069 0.000 2.205 55 K HA 0.598 4.918 4.320 0.001 0.000 0.279 55 K C -0.530 176.082 176.600 0.021 0.000 1.027 55 K CA -0.625 55.696 56.287 0.057 0.000 0.932 55 K CB 1.745 34.273 32.500 0.048 0.000 1.032 55 K HN 0.601 nan 8.250 nan 0.000 0.466 56 V N -1.219 118.707 119.914 0.020 0.000 3.102 56 V HA 0.500 4.620 4.120 0.001 0.000 0.312 56 V C -0.951 175.103 176.094 -0.066 0.000 1.135 56 V CA -1.275 61.011 62.300 -0.023 0.000 1.022 56 V CB 1.811 33.640 31.823 0.010 0.000 1.056 56 V HN 0.592 nan 8.190 nan 0.000 0.436 57 K N 1.896 122.191 120.400 -0.176 0.000 2.211 57 K HA 0.422 4.743 4.320 0.001 0.000 0.275 57 K C -0.728 175.847 176.600 -0.043 0.000 1.024 57 K CA -0.303 55.785 56.287 -0.332 0.000 0.887 57 K CB 1.905 33.896 32.500 -0.850 0.000 1.084 57 K HN 0.844 nan 8.250 nan 0.000 0.463 58 Q N 3.448 123.278 119.800 0.049 0.000 2.322 58 Q HA 0.164 4.505 4.340 0.001 0.000 0.256 58 Q C -1.490 174.510 176.000 -0.000 0.000 0.960 58 Q CA -0.491 55.361 55.803 0.082 0.000 0.934 58 Q CB 0.517 29.312 28.738 0.095 0.000 1.200 58 Q HN 0.443 nan 8.270 nan 0.000 0.435 59 Y N 2.640 123.005 120.300 0.108 0.000 2.331 59 Y HA 0.273 4.823 4.550 0.001 0.000 0.338 59 Y C 0.169 176.114 175.900 0.075 0.000 0.992 59 Y CA -0.738 57.428 58.100 0.110 0.000 1.121 59 Y CB 1.272 39.776 38.460 0.073 0.000 1.184 59 Y HN 0.522 nan 8.280 nan 0.000 0.469 60 E N 2.559 122.872 120.200 0.188 0.000 2.283 60 E HA 0.148 4.499 4.350 0.001 0.000 0.267 60 E C -0.194 176.478 176.600 0.120 0.000 1.045 60 E CA -0.514 55.959 56.400 0.122 0.000 0.884 60 E CB 0.619 30.366 29.700 0.079 0.000 1.106 60 E HN 0.642 nan 8.360 nan 0.000 0.408 61 N N -0.427 118.323 118.700 0.084 0.000 2.716 61 N HA -0.166 4.575 4.740 0.001 0.000 0.250 61 N C -0.679 174.873 175.510 0.070 0.000 1.033 61 N CA 0.454 53.544 53.050 0.067 0.000 0.727 61 N CB -1.527 36.995 38.487 0.058 0.000 0.950 61 N HN 0.138 nan 8.380 nan 0.000 0.541 62 V N 0.612 120.570 119.914 0.073 0.000 2.498 62 V HA 0.176 4.297 4.120 0.001 0.000 0.279 62 V C 0.861 176.973 176.094 0.029 0.000 1.048 62 V CA -0.429 61.901 62.300 0.049 0.000 0.967 62 V CB 1.821 33.667 31.823 0.039 0.000 0.988 62 V HN 0.236 nan 8.190 nan 0.000 0.473 63 S N 5.577 121.288 115.700 0.017 0.000 2.523 63 S HA 0.629 5.100 4.470 0.001 0.000 0.275 63 S C -0.494 174.109 174.600 0.005 0.000 1.281 63 S CA -0.332 57.876 58.200 0.013 0.000 1.050 63 S CB 0.653 63.860 63.200 0.012 0.000 0.937 63 S HN 0.433 nan 8.310 nan 0.000 0.492 64 L N 3.005 124.234 121.223 0.011 0.000 2.409 64 L HA 0.406 4.747 4.340 0.001 0.000 0.272 64 L C -0.221 176.661 176.870 0.020 0.000 0.980 64 L CA -0.009 54.837 54.840 0.010 0.000 0.826 64 L CB 1.925 43.990 42.059 0.011 0.000 1.268 64 L HN 0.580 nan 8.230 nan 0.000 0.407 65 E N 4.438 124.649 120.200 0.017 0.000 2.092 65 E HA 0.488 4.839 4.350 0.001 0.000 0.271 65 E C -0.797 175.825 176.600 0.037 0.000 0.919 65 E CA -0.242 56.176 56.400 0.030 0.000 0.760 65 E CB 1.364 31.075 29.700 0.018 0.000 1.106 65 E HN 0.445 nan 8.360 nan 0.000 0.408 69 H N 1.543 120.614 119.070 0.002 0.000 2.511 69 H HA 0.315 4.872 4.556 0.002 0.000 0.328 69 H C -0.358 174.971 175.328 0.002 0.000 1.044 69 H CA -0.416 55.633 56.048 0.003 0.000 1.212 69 H CB 1.566 31.331 29.762 0.003 0.000 1.428 69 H HN 0.023 nan 8.280 nan 0.000 0.483 70 K N 2.044 122.486 120.400 0.070 0.000 2.298 70 K HA 0.542 4.863 4.320 0.001 0.000 0.280 70 K C -0.356 176.278 176.600 0.057 0.000 1.032 70 K CA -0.377 55.938 56.287 0.047 0.000 0.958 70 K CB 1.314 33.825 32.500 0.018 0.000 0.978 70 K HN 0.573 nan 8.250 nan 0.000 0.472 71 A N 3.590 126.436 122.820 0.045 0.000 2.498 71 A HA 0.732 5.053 4.320 0.001 0.000 0.298 71 A C -0.992 176.610 177.584 0.030 0.000 1.075 71 A CA -0.823 51.237 52.037 0.038 0.000 0.714 71 A CB 1.122 20.144 19.000 0.037 0.000 1.299 71 A HN 0.678 nan 8.150 nan 0.000 0.407 72 I N 0.880 121.468 120.570 0.029 0.000 2.533 72 I HA 0.689 4.860 4.170 0.001 0.000 0.290 72 I C 0.459 176.595 176.117 0.033 0.000 1.056 72 I CA -0.146 61.172 61.300 0.030 0.000 1.057 72 I CB 2.366 40.383 38.000 0.028 0.000 1.240 72 I HN 1.029 nan 8.210 nan 0.000 0.423 73 G N 3.082 111.906 108.800 0.039 0.000 2.341 73 G HA2 0.246 4.207 3.960 0.001 0.000 0.299 73 G HA3 0.246 4.207 3.960 0.001 0.000 0.299 73 G C -1.287 173.647 174.900 0.058 0.000 1.274 73 G CA -0.537 44.589 45.100 0.043 0.000 0.853 73 G HN 0.322 nan 8.290 nan 0.000 0.493 74 T N 0.435 115.025 114.554 0.059 0.000 2.834 74 T HA 0.484 4.835 4.350 0.001 0.000 0.298 74 T C -0.182 174.563 174.700 0.076 0.000 0.966 74 T CA 0.148 62.295 62.100 0.078 0.000 1.141 74 T CB 1.104 70.014 68.868 0.069 0.000 0.905 74 T HN 0.561 nan 8.240 nan 0.000 0.535 75 V N 5.574 125.553 119.914 0.108 0.000 2.487 75 V HA 0.412 4.533 4.120 0.001 0.000 0.298 75 V C -0.108 176.069 176.094 0.138 0.000 1.028 75 V CA -0.892 61.460 62.300 0.086 0.000 0.860 75 V CB 1.617 33.466 31.823 0.043 0.000 0.991 75 V HN 0.716 nan 8.190 nan 0.000 0.427 76 L N 5.143 126.420 121.223 0.090 0.000 2.334 76 L HA 0.665 5.005 4.340 0.001 0.000 0.277 76 L C -0.531 176.375 176.870 0.059 0.000 1.075 76 L CA -0.726 54.170 54.840 0.094 0.000 0.804 76 L CB 1.576 43.668 42.059 0.055 0.000 1.174 76 L HN 0.307 nan 8.230 nan 0.000 0.438 77 V N 1.843 121.796 119.914 0.066 0.000 2.444 77 V HA 0.908 5.029 4.120 0.001 0.000 0.294 77 V C 0.338 176.406 176.094 -0.043 0.000 1.022 77 V CA -0.211 62.084 62.300 -0.008 0.000 0.850 77 V CB 1.327 33.134 31.823 -0.027 0.000 0.992 77 V HN 1.009 nan 8.190 nan 0.000 0.426 78 G N 5.211 113.984 108.800 -0.045 0.000 2.488 78 G HA2 0.533 4.494 3.960 0.001 0.000 0.301 78 G HA3 0.533 4.494 3.960 0.001 0.000 0.301 78 G C -3.192 171.686 174.900 -0.036 0.000 1.339 78 G CA -0.646 44.425 45.100 -0.048 0.000 0.803 78 G HN 0.376 nan 8.290 nan 0.000 0.482 79 P HA 0.215 nan 4.420 nan 0.000 0.212 79 P C 0.199 177.486 177.300 -0.020 0.000 1.816 79 P CA 0.060 63.146 63.100 -0.023 0.000 0.944 79 P CB 0.152 31.842 31.700 -0.017 0.000 1.896 80 T N 2.014 116.554 114.554 -0.024 0.000 2.897 80 T HA 0.253 4.604 4.350 0.001 0.000 0.294 80 T C -1.460 173.226 174.700 -0.023 0.000 1.004 80 T CA -2.012 60.073 62.100 -0.024 0.000 1.106 80 T CB 0.642 69.494 68.868 -0.026 0.000 0.949 80 T HN 0.060 nan 8.240 nan 0.000 0.520 81 P HA 0.171 nan 4.420 nan 0.000 0.245 81 P C -0.331 176.957 177.300 -0.019 0.000 1.206 81 P CA 0.151 63.239 63.100 -0.019 0.000 0.781 81 P CB 0.300 31.989 31.700 -0.018 0.000 0.994 82 V N 1.012 120.913 119.914 -0.022 0.000 2.686 82 V HA 0.243 4.364 4.120 0.001 0.000 0.306 82 V C -0.190 175.891 176.094 -0.022 0.000 1.065 82 V CA -0.962 61.325 62.300 -0.021 0.000 0.894 82 V CB 1.894 33.704 31.823 -0.021 0.000 1.004 82 V HN -0.080 nan 8.190 nan 0.000 0.424 83 N N 4.680 123.368 118.700 -0.021 0.000 2.468 83 N HA 0.268 5.009 4.740 0.001 0.000 0.265 83 N C -0.705 174.794 175.510 -0.020 0.000 1.199 83 N CA -0.030 53.007 53.050 -0.021 0.000 0.928 83 N CB 0.934 39.408 38.487 -0.021 0.000 1.059 83 N HN 0.415 nan 8.380 nan 0.000 0.467 84 I N 3.816 124.374 120.570 -0.020 0.000 2.378 84 I HA 0.312 4.482 4.170 0.001 0.000 0.291 84 I C 0.070 176.178 176.117 -0.015 0.000 0.992 84 I CA -0.647 60.642 61.300 -0.019 0.000 1.154 84 I CB 1.377 39.364 38.000 -0.022 0.000 1.315 84 I HN 0.195 nan 8.210 nan 0.000 0.448 85 I N 5.721 126.283 120.570 -0.014 0.000 2.297 85 I HA 0.396 4.566 4.170 0.001 0.000 0.291 85 I C 0.874 176.984 176.117 -0.012 0.000 1.033 85 I CA -0.082 61.212 61.300 -0.011 0.000 1.253 85 I CB 0.611 38.604 38.000 -0.011 0.000 1.396 85 I HN 0.570 nan 8.210 nan 0.000 0.476 86 G N 5.677 114.472 108.800 -0.008 0.000 2.613 86 G HA2 0.424 4.385 3.960 0.001 0.000 0.303 86 G HA3 0.424 4.385 3.960 0.001 0.000 0.303 86 G C 0.822 175.719 174.900 -0.005 0.000 1.312 86 G CA -0.545 44.550 45.100 -0.008 0.000 1.036 86 G HN 0.555 nan 8.290 nan 0.000 0.513 87 R N 0.105 120.603 120.500 -0.004 0.000 2.120 87 R HA -0.120 4.221 4.340 0.001 0.000 0.234 87 R C 2.471 178.772 176.300 0.002 0.000 1.123 87 R CA 1.356 57.455 56.100 -0.002 0.000 0.975 87 R CB -0.214 30.085 30.300 -0.001 0.000 0.866 87 R HN 0.721 nan 8.270 nan 0.000 0.446 88 N N 0.969 119.674 118.700 0.007 0.000 2.137 88 N HA -0.222 4.519 4.740 0.001 0.000 0.190 88 N C 1.463 176.980 175.510 0.013 0.000 1.017 88 N CA 1.671 54.728 53.050 0.013 0.000 0.859 88 N CB -0.128 38.371 38.487 0.019 0.000 1.002 88 N HN 0.209 nan 8.380 nan 0.000 0.428 89 M N 0.156 119.762 119.600 0.009 0.000 2.466 89 M HA 0.200 4.681 4.480 0.001 0.000 0.265 89 M C 2.345 178.645 176.300 -0.000 0.000 1.122 89 M CA 0.286 55.591 55.300 0.009 0.000 1.157 89 M CB -0.573 32.032 32.600 0.009 0.000 1.352 89 M HN 0.083 nan 8.290 nan 0.000 0.464 90 L N 0.343 121.562 121.223 -0.008 0.000 2.056 90 L HA -0.177 4.164 4.340 0.001 0.000 0.207 90 L C 2.694 179.553 176.870 -0.019 0.000 1.078 90 L CA 1.799 56.627 54.840 -0.020 0.000 0.749 90 L CB -1.273 40.773 42.059 -0.021 0.000 0.901 90 L HN 0.399 nan 8.230 nan 0.000 0.433 91 T N -2.737 111.813 114.554 -0.007 0.000 2.720 91 T HA -0.283 4.068 4.350 0.001 0.000 0.268 91 T C 1.763 176.464 174.700 0.002 0.000 1.037 91 T CA 1.333 63.432 62.100 -0.003 0.000 1.144 91 T CB -0.460 68.410 68.868 0.003 0.000 0.864 91 T HN 0.383 nan 8.240 nan 0.000 0.444 92 Q N 1.059 120.864 119.800 0.008 0.000 2.226 92 Q HA 0.075 4.416 4.340 0.001 0.000 0.204 92 Q C 2.318 178.336 176.000 0.029 0.000 0.975 92 Q CA 1.339 57.154 55.803 0.020 0.000 0.866 92 Q CB -0.523 28.230 28.738 0.025 0.000 0.915 92 Q HN 0.876 nan 8.270 nan 0.000 0.440 93 I N -4.441 116.133 120.570 0.007 0.000 3.875 93 I HA 0.389 4.560 4.170 0.001 0.000 0.329 93 I C 0.850 176.929 176.117 -0.063 0.000 1.295 93 I CA 0.433 61.727 61.300 -0.010 0.000 1.129 93 I CB 0.111 38.069 38.000 -0.070 0.000 1.008 93 I HN 0.133 nan 8.210 nan 0.000 0.413 94 G N 1.420 110.203 108.800 -0.028 0.000 2.143 94 G HA2 -0.318 3.643 3.960 0.001 0.000 0.248 94 G HA3 -0.318 3.643 3.960 0.001 0.000 0.248 94 G C 0.314 175.185 174.900 -0.049 0.000 0.991 94 G CA 0.088 45.173 45.100 -0.026 0.000 0.689 94 G HN 0.617 nan 8.290 nan 0.000 0.522 95 C N 2.403 121.665 119.300 -0.062 0.000 2.629 95 C HA 0.725 5.186 4.460 0.001 0.000 0.410 95 C C 1.239 176.210 174.990 -0.032 0.000 1.339 95 C CA 0.824 59.805 59.018 -0.061 0.000 1.810 95 C CB -0.657 27.043 27.740 -0.067 0.000 2.549 95 C HN 1.061 nan 8.230 nan 0.000 0.589 96 T N 4.852 119.391 114.554 -0.024 0.000 2.916 96 T HA 0.637 4.988 4.350 0.001 0.000 0.292 96 T C -0.736 173.966 174.700 0.004 0.000 1.064 96 T CA -0.832 61.263 62.100 -0.009 0.000 1.011 96 T CB 1.056 69.917 68.868 -0.012 0.000 1.152 96 T HN 0.624 nan 8.240 nan 0.000 0.510 97 L N 1.726 122.964 121.223 0.025 0.000 2.325 97 L HA 0.605 4.946 4.340 0.001 0.000 0.279 97 L C -0.417 176.502 176.870 0.082 0.000 1.054 97 L CA -0.819 54.060 54.840 0.064 0.000 0.804 97 L CB 1.192 43.311 42.059 0.100 0.000 1.200 97 L HN 0.754 nan 8.230 nan 0.000 0.436 98 N N 2.536 121.308 118.700 0.120 0.000 2.336 98 N HA 0.718 5.459 4.740 0.001 0.000 0.290 98 N C -1.266 174.363 175.510 0.199 0.000 1.058 98 N CA -0.521 52.570 53.050 0.068 0.000 0.865 98 N CB 2.019 40.516 38.487 0.017 0.000 1.581 98 N HN 0.432 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574