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 1ibw_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 E N 0.152 120.347 120.200 -0.008 0.000 2.301 2 E HA -0.180 4.171 4.350 0.000 0.000 0.202 2 E C 1.395 177.989 176.600 -0.009 0.000 1.017 2 E CA 1.971 58.367 56.400 -0.007 0.000 0.831 2 E CB -0.341 29.356 29.700 -0.006 0.000 0.742 2 E HN 0.571 nan 8.360 nan 0.000 0.491 3 L N 0.610 121.826 121.223 -0.012 0.000 2.007 3 L HA -0.045 4.295 4.340 0.000 0.000 0.205 3 L C 1.431 178.291 176.870 -0.017 0.000 1.073 3 L CA 2.418 57.249 54.840 -0.015 0.000 0.744 3 L CB -0.843 41.205 42.059 -0.018 0.000 0.898 3 L HN 0.071 nan 8.230 nan 0.000 0.435 4 D N 0.193 120.581 120.400 -0.020 0.000 2.172 4 D HA -0.265 4.375 4.640 0.000 0.000 0.196 4 D C 2.183 178.473 176.300 -0.016 0.000 0.999 4 D CA 1.590 55.577 54.000 -0.021 0.000 0.856 4 D CB -0.303 40.485 40.800 -0.021 0.000 0.934 4 D HN 0.524 nan 8.370 nan 0.000 0.453 5 A N 0.332 123.145 122.820 -0.013 0.000 2.032 5 A HA -0.254 4.066 4.320 0.000 0.000 0.221 5 A C 1.929 179.508 177.584 -0.009 0.000 1.165 5 A CA 1.573 53.604 52.037 -0.010 0.000 0.645 5 A CB -0.314 18.681 19.000 -0.008 0.000 0.807 5 A HN 0.167 nan 8.150 nan 0.000 0.453 6 K N -0.895 119.498 120.400 -0.011 0.000 2.262 6 K HA 0.146 4.466 4.320 0.000 0.000 0.200 6 K C 1.525 178.118 176.600 -0.011 0.000 1.049 6 K CA 0.353 56.634 56.287 -0.010 0.000 0.979 6 K CB -0.022 32.472 32.500 -0.009 0.000 0.773 6 K HN 0.268 nan 8.250 nan 0.000 0.474 7 L N 1.379 122.592 121.223 -0.015 0.000 2.072 7 L HA -0.076 4.264 4.340 0.000 0.000 0.205 7 L C 1.450 178.312 176.870 -0.014 0.000 1.079 7 L CA 1.677 56.506 54.840 -0.017 0.000 0.752 7 L CB -1.413 40.629 42.059 -0.027 0.000 0.906 7 L HN 0.256 nan 8.230 nan 0.000 0.436 8 N N 0.182 118.874 118.700 -0.013 0.000 2.348 8 N HA -0.198 4.542 4.740 0.000 0.000 0.185 8 N C 1.350 176.856 175.510 -0.006 0.000 1.019 8 N CA 0.755 53.799 53.050 -0.010 0.000 0.880 8 N CB 0.011 38.492 38.487 -0.009 0.000 0.965 8 N HN 0.429 nan 8.380 nan 0.000 0.437 9 K N 0.307 120.703 120.400 -0.006 0.000 2.400 9 K HA 0.114 4.434 4.320 0.000 0.000 0.194 9 K C 1.295 177.893 176.600 -0.003 0.000 1.033 9 K CA 0.365 56.650 56.287 -0.004 0.000 1.021 9 K CB 0.360 32.858 32.500 -0.004 0.000 0.808 9 K HN 0.196 nan 8.250 nan 0.000 0.505 10 L N -0.751 120.470 121.223 -0.004 0.000 2.554 10 L HA 0.197 4.537 4.340 0.000 0.000 0.225 10 L C 1.035 177.904 176.870 -0.001 0.000 1.104 10 L CA 0.340 55.178 54.840 -0.003 0.000 0.866 10 L CB 0.328 42.384 42.059 -0.004 0.000 1.047 10 L HN 0.385 nan 8.230 nan 0.000 0.468 11 G N 0.408 109.207 108.800 -0.002 0.000 2.148 11 G HA2 -0.200 3.761 3.960 0.000 0.000 0.203 11 G HA3 -0.200 3.761 3.960 0.000 0.000 0.203 11 G C -0.015 174.884 174.900 -0.001 0.000 0.993 11 G CA -0.169 44.930 45.100 -0.000 0.000 0.661 11 G HN 0.057 nan 8.290 nan 0.000 0.518 12 V N 1.210 121.120 119.914 -0.007 0.000 2.547 12 V HA 0.704 4.824 4.120 0.000 0.000 0.299 12 V C 0.042 176.124 176.094 -0.020 0.000 1.040 12 V CA 0.142 62.434 62.300 -0.013 0.000 0.913 12 V CB 1.790 33.599 31.823 -0.022 0.000 0.992 12 V HN 0.641 nan 8.190 nan 0.000 0.449 13 D N 2.255 122.641 120.400 -0.023 0.000 2.645 13 D HA 0.575 5.215 4.640 0.000 0.000 0.228 13 D C -0.440 175.834 176.300 -0.045 0.000 1.148 13 D CA -0.987 52.997 54.000 -0.026 0.000 0.860 13 D CB 1.758 42.551 40.800 -0.011 0.000 1.548 13 D HN 0.337 nan 8.370 nan 0.000 0.460 14 R N 1.225 121.694 120.500 -0.052 0.000 2.748 14 R HA 0.361 4.701 4.340 0.000 0.000 0.395 14 R C -0.352 175.924 176.300 -0.041 0.000 1.128 14 R CA -0.526 55.525 56.100 -0.082 0.000 1.042 14 R CB 0.140 30.372 30.300 -0.113 0.000 1.392 14 R HN 0.435 nan 8.270 nan 0.000 0.582 15 I N 1.267 121.829 120.570 -0.012 0.000 2.395 15 I HA 0.328 4.498 4.170 0.000 0.000 0.289 15 I C 0.246 176.380 176.117 0.028 0.000 1.023 15 I CA -0.369 60.934 61.300 0.005 0.000 1.350 15 I CB 1.547 39.551 38.000 0.006 0.000 1.409 15 I HN 0.115 nan 8.210 nan 0.000 0.507 16 A N 8.217 131.060 122.820 0.038 0.000 2.651 16 A HA 0.656 4.976 4.320 0.000 0.000 0.290 16 A C -0.826 176.788 177.584 0.051 0.000 1.185 16 A CA -0.414 51.664 52.037 0.068 0.000 0.746 16 A CB 0.366 19.432 19.000 0.111 0.000 1.213 16 A HN 0.464 nan 8.150 nan 0.000 0.429 17 I N 0.904 121.494 120.570 0.034 0.000 2.603 17 I HA 0.532 4.702 4.170 0.000 0.000 0.300 17 I C 0.462 176.585 176.117 0.008 0.000 1.017 17 I CA -0.579 60.736 61.300 0.025 0.000 1.098 17 I CB 1.910 39.922 38.000 0.021 0.000 1.279 17 I HN 0.509 nan 8.210 nan 0.000 0.437 18 S N 6.556 122.264 115.700 0.013 0.000 2.433 18 S HA 0.482 4.952 4.470 0.000 0.000 0.310 18 S C -1.511 173.102 174.600 0.022 0.000 1.097 18 S CA -1.314 56.873 58.200 -0.022 0.000 1.103 18 S CB 1.196 64.403 63.200 0.011 0.000 0.992 18 S HN 0.503 nan 8.310 nan 0.000 0.469 19 P HA 0.000 nan 4.420 nan 0.000 0.234 19 P C -0.212 177.271 177.300 0.305 0.000 1.167 19 P CA 0.276 63.446 63.100 0.116 0.000 0.763 19 P CB -0.039 31.721 31.700 0.101 0.000 0.835 20 Y N 1.040 121.391 120.300 0.084 0.000 2.300 20 Y HA 0.264 4.814 4.550 0.000 0.000 0.328 20 Y C 1.310 177.229 175.900 0.031 0.000 1.270 20 Y CA -1.955 56.209 58.100 0.108 0.000 1.352 20 Y CB 0.335 38.940 38.460 0.241 0.000 1.286 20 Y HN -0.212 nan 8.280 nan 0.000 0.536 21 K N 2.021 122.469 120.400 0.081 0.000 2.262 21 K HA 0.099 4.419 4.320 0.000 0.000 0.282 21 K C 0.474 176.905 176.600 -0.281 0.000 1.066 21 K CA 0.160 56.388 56.287 -0.098 0.000 0.901 21 K CB 0.341 32.740 32.500 -0.169 0.000 1.089 21 K HN 0.827 nan 8.250 nan 0.000 0.476 22 Q N 2.644 122.337 119.800 -0.178 0.000 2.963 22 Q HA -0.196 4.144 4.340 0.000 0.000 0.171 22 Q C -0.896 175.050 176.000 -0.090 0.000 1.703 22 Q CA 1.301 56.969 55.803 -0.225 0.000 1.023 22 Q CB -0.744 27.732 28.738 -0.436 0.000 0.933 22 Q HN 0.658 nan 8.270 nan 0.000 0.964 23 W N 2.560 123.933 121.300 0.122 0.000 2.313 23 W HA 0.423 5.083 4.660 0.000 0.000 0.328 23 W C 0.707 177.300 176.519 0.124 0.000 1.197 23 W CA 0.519 57.948 57.345 0.141 0.000 1.235 23 W CB 0.412 29.992 29.460 0.200 0.000 1.158 23 W HN 0.188 nan 8.180 nan 0.000 0.578 24 T N 1.333 116.099 114.554 0.353 0.000 2.918 24 T HA 0.747 5.097 4.350 0.000 0.000 0.283 24 T C -0.029 174.755 174.700 0.140 0.000 1.001 24 T CA -0.822 61.392 62.100 0.189 0.000 1.041 24 T CB 1.875 70.829 68.868 0.143 0.000 1.028 24 T HN 0.298 nan 8.240 nan 0.000 0.511 25 R N -0.550 119.984 120.500 0.057 0.000 2.837 25 R HA 0.637 4.977 4.340 0.000 0.000 0.271 25 R C 0.191 176.499 176.300 0.013 0.000 0.993 25 R CA -1.130 54.965 56.100 -0.010 0.000 0.931 25 R CB 1.918 32.133 30.300 -0.142 0.000 1.206 25 R HN 0.891 nan 8.270 nan 0.000 0.474 26 G N 0.789 109.589 108.800 -0.000 0.000 2.442 26 G HA2 0.072 4.032 3.960 0.000 0.000 0.249 26 G HA3 0.072 4.032 3.960 0.000 0.000 0.249 26 G C -0.780 174.159 174.900 0.064 0.000 1.263 26 G CA -0.032 45.089 45.100 0.035 0.000 0.846 26 G HN 0.549 nan 8.290 nan 0.000 0.555 27 Y N 2.396 122.688 120.300 -0.015 0.000 2.597 27 Y HA 0.198 4.748 4.550 0.000 0.000 0.336 27 Y C 1.534 177.431 175.900 -0.005 0.000 1.216 27 Y CA 0.892 58.998 58.100 0.009 0.000 1.463 27 Y CB 0.387 38.857 38.460 0.016 0.000 1.303 27 Y HN 0.727 nan 8.280 nan 0.000 0.576 28 M N 0.423 119.694 119.600 -0.548 0.000 2.970 28 M HA -0.287 4.193 4.480 0.000 0.000 0.200 28 M C -0.074 176.105 176.300 -0.201 0.000 0.608 28 M CA 1.091 56.138 55.300 -0.423 0.000 0.764 28 M CB -1.030 31.399 32.600 -0.284 0.000 2.736 28 M HN 0.694 nan 8.290 nan 0.000 0.287 29 E N 3.437 123.555 120.200 -0.137 0.000 2.442 29 E HA 0.105 4.455 4.350 0.000 0.000 0.262 29 E C -1.937 174.598 176.600 -0.108 0.000 1.004 29 E CA -0.950 55.390 56.400 -0.099 0.000 0.928 29 E CB 0.298 29.942 29.700 -0.094 0.000 0.937 29 E HN 0.222 nan 8.360 nan 0.000 0.446 30 P HA -0.027 nan 4.420 nan 0.000 0.272 30 P C 0.621 177.881 177.300 -0.066 0.000 1.230 30 P CA 0.285 63.348 63.100 -0.063 0.000 0.788 30 P CB 0.703 32.382 31.700 -0.034 0.000 0.949 31 G N 0.280 109.051 108.800 -0.047 0.000 2.212 31 G HA2 -0.222 3.738 3.960 0.000 0.000 0.266 31 G HA3 -0.222 3.738 3.960 0.000 0.000 0.266 31 G C 0.368 175.232 174.900 -0.061 0.000 0.978 31 G CA -0.099 44.979 45.100 -0.037 0.000 0.632 31 G HN 0.615 nan 8.290 nan 0.000 0.537 32 N N 0.218 118.869 118.700 -0.081 0.000 2.503 32 N HA 0.589 5.330 4.740 0.000 0.000 0.267 32 N C 0.387 175.875 175.510 -0.037 0.000 1.214 32 N CA -0.047 52.961 53.050 -0.071 0.000 0.959 32 N CB 0.639 39.081 38.487 -0.075 0.000 1.142 32 N HN 0.346 nan 8.380 nan 0.000 0.455 33 I N 0.433 120.993 120.570 -0.016 0.000 2.404 33 I HA 0.512 4.682 4.170 0.000 0.000 0.293 33 I C 0.771 176.892 176.117 0.008 0.000 0.992 33 I CA -0.493 60.805 61.300 -0.004 0.000 1.149 33 I CB 1.309 39.311 38.000 0.004 0.000 1.315 33 I HN 0.575 nan 8.210 nan 0.000 0.446 34 G N 4.743 113.547 108.800 0.007 0.000 2.629 34 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 34 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 34 G C -0.589 174.329 174.900 0.030 0.000 1.232 34 G CA -0.834 44.277 45.100 0.018 0.000 0.803 34 G HN 0.637 nan 8.290 nan 0.000 0.638 35 N N 0.731 119.455 118.700 0.039 0.000 2.380 35 N HA 0.367 5.107 4.740 0.000 0.000 0.255 35 N C 0.867 176.456 175.510 0.132 0.000 1.158 35 N CA 0.735 53.830 53.050 0.074 0.000 0.878 35 N CB 1.119 39.634 38.487 0.047 0.000 1.138 35 N HN 0.989 nan 8.380 nan 0.000 0.509 36 G N -0.080 108.794 108.800 0.123 0.000 3.209 36 G HA2 0.635 4.595 3.960 0.000 0.000 0.236 36 G HA3 0.635 4.595 3.960 0.000 0.000 0.236 36 G C -1.543 173.458 174.900 0.168 0.000 1.329 36 G CA -0.434 44.674 45.100 0.013 0.000 1.015 36 G HN 0.147 nan 8.290 nan 0.000 0.571 37 Y N -2.768 117.548 120.300 0.028 0.000 2.558 37 Y HA 0.674 5.224 4.550 0.000 0.000 0.333 37 Y C -1.158 174.719 175.900 -0.038 0.000 1.125 37 Y CA -1.748 56.340 58.100 -0.019 0.000 1.039 37 Y CB 0.960 39.237 38.460 -0.304 0.000 1.331 37 Y HN 0.446 nan 8.280 nan 0.000 0.456 38 V N 2.192 122.242 119.914 0.227 0.000 2.513 38 V HA 0.787 4.907 4.120 0.000 0.000 0.299 38 V C -0.199 175.977 176.094 0.137 0.000 1.035 38 V CA -0.361 62.025 62.300 0.144 0.000 0.889 38 V CB 1.528 33.403 31.823 0.088 0.000 0.988 38 V HN 1.015 nan 8.190 nan 0.000 0.440 39 T N 2.267 116.886 114.554 0.109 0.000 2.916 39 T HA 0.875 5.225 4.350 0.000 0.000 0.292 39 T C -0.163 174.558 174.700 0.034 0.000 1.064 39 T CA 0.194 62.324 62.100 0.049 0.000 1.011 39 T CB 1.896 70.779 68.868 0.025 0.000 1.152 39 T HN 1.121 nan 8.240 nan 0.000 0.510 40 G N 1.059 109.868 108.800 0.015 0.000 2.727 40 G HA2 0.628 4.588 3.960 0.000 0.000 0.289 40 G HA3 0.628 4.588 3.960 0.000 0.000 0.289 40 G C -2.171 172.732 174.900 0.007 0.000 1.418 40 G CA -0.715 44.395 45.100 0.016 0.000 0.818 40 G HN 0.654 nan 8.290 nan 0.000 0.486 41 L N 0.886 122.114 121.223 0.009 0.000 2.318 41 L HA 0.563 4.903 4.340 0.000 0.000 0.277 41 L C 0.077 176.952 176.870 0.007 0.000 1.008 41 L CA -0.601 54.242 54.840 0.006 0.000 0.846 41 L CB 1.590 43.653 42.059 0.007 0.000 1.220 41 L HN 0.552 nan 8.230 nan 0.000 0.423 42 K N 3.503 123.905 120.400 0.004 0.000 2.413 42 K HA 0.793 5.114 4.320 0.000 0.000 0.257 42 K C -1.374 175.229 176.600 0.006 0.000 0.946 42 K CA -0.599 55.690 56.287 0.004 0.000 0.823 42 K CB 1.713 34.212 32.500 -0.002 0.000 1.109 42 K HN 0.378 nan 8.250 nan 0.000 0.427 43 V N 0.439 120.358 119.914 0.009 0.000 2.577 43 V HA 0.673 4.793 4.120 0.000 0.000 0.303 43 V C -0.920 175.182 176.094 0.013 0.000 1.042 43 V CA -0.713 61.594 62.300 0.011 0.000 0.872 43 V CB 1.699 33.528 31.823 0.011 0.000 0.998 43 V HN 0.816 nan 8.190 nan 0.000 0.423 44 D N 1.795 122.205 120.400 0.015 0.000 2.692 44 D HA 0.843 5.483 4.640 0.000 0.000 0.290 44 D C -0.994 175.319 176.300 0.022 0.000 1.281 44 D CA -0.043 53.966 54.000 0.015 0.000 0.804 44 D CB 2.589 43.395 40.800 0.010 0.000 1.331 44 D HN 1.114 nan 8.370 nan 0.000 0.432 45 A N -0.300 122.532 122.820 0.021 0.000 2.574 45 A HA 0.815 5.135 4.320 0.000 0.000 0.297 45 A C -0.704 176.895 177.584 0.025 0.000 1.062 45 A CA -0.144 51.910 52.037 0.027 0.000 0.686 45 A CB 2.165 21.179 19.000 0.023 0.000 1.285 45 A HN 0.520 nan 8.150 nan 0.000 0.403 46 G N -0.573 108.246 108.800 0.031 0.000 2.660 46 G HA2 0.808 4.768 3.960 0.000 0.000 0.294 46 G HA3 0.808 4.768 3.960 0.000 0.000 0.294 46 G C -0.814 174.104 174.900 0.029 0.000 1.369 46 G CA 0.044 45.160 45.100 0.028 0.000 0.912 46 G HN 2.026 nan 8.290 nan 0.000 0.479 47 V N -1.458 118.470 119.914 0.024 0.000 3.001 47 V HA 1.014 5.134 4.120 0.000 0.000 0.314 47 V C -0.581 175.525 176.094 0.021 0.000 1.099 47 V CA -1.337 60.977 62.300 0.022 0.000 0.989 47 V CB 1.835 33.669 31.823 0.017 0.000 1.040 47 V HN 1.259 nan 8.190 nan 0.000 0.434 48 R N 0.605 121.117 120.500 0.020 0.000 2.626 48 R HA 0.553 4.893 4.340 0.000 0.000 0.274 48 R C -1.569 174.739 176.300 0.014 0.000 1.031 48 R CA -0.374 55.737 56.100 0.018 0.000 0.898 48 R CB 1.702 32.015 30.300 0.022 0.000 1.222 48 R HN 0.720 nan 8.270 nan 0.000 0.455 49 D N 2.581 122.988 120.400 0.012 0.000 2.412 49 D HA 0.055 4.695 4.640 0.000 0.000 0.257 49 D C -0.502 175.803 176.300 0.009 0.000 1.217 49 D CA 0.293 54.299 54.000 0.009 0.000 0.897 49 D CB 0.886 41.691 40.800 0.008 0.000 1.132 49 D HN 0.347 nan 8.370 nan 0.000 0.493 50 K N 2.001 122.405 120.400 0.007 0.000 2.366 50 K HA -0.008 4.313 4.320 0.000 0.000 0.272 50 K C 0.122 176.725 176.600 0.005 0.000 1.151 50 K CA 0.036 56.326 56.287 0.006 0.000 1.173 50 K CB -0.064 32.439 32.500 0.004 0.000 0.853 50 K HN 0.400 nan 8.250 nan 0.000 0.473 51 S N 2.175 117.878 115.700 0.005 0.000 2.623 51 S HA 0.228 4.698 4.470 0.000 0.000 0.287 51 S C 0.787 175.388 174.600 0.003 0.000 1.123 51 S CA 0.086 58.288 58.200 0.004 0.000 1.016 51 S CB 0.705 63.908 63.200 0.005 0.000 1.233 51 S HN 0.688 nan 8.310 nan 0.000 0.512 52 D N 0.159 120.560 120.400 0.002 0.000 2.240 52 D HA -0.108 4.532 4.640 0.000 0.000 0.206 52 D C -0.281 176.019 176.300 -0.000 0.000 0.963 52 D CA 0.194 54.195 54.000 0.001 0.000 0.863 52 D CB -0.902 39.898 40.800 0.000 0.000 0.973 52 D HN 0.604 nan 8.370 nan 0.000 0.501 53 N N 2.697 121.398 118.700 0.001 0.000 2.498 53 N HA -0.018 4.722 4.740 0.000 0.000 0.277 53 N C 0.527 176.037 175.510 -0.000 0.000 1.208 53 N CA -0.079 52.971 53.050 0.000 0.000 1.029 53 N CB 0.508 38.996 38.487 0.002 0.000 1.403 53 N HN 0.136 nan 8.380 nan 0.000 0.500 54 N N 1.440 120.138 118.700 -0.003 0.000 2.021 54 N HA -0.159 4.581 4.740 0.000 0.000 0.198 54 N C 1.754 177.260 175.510 -0.007 0.000 1.041 54 N CA 1.126 54.173 53.050 -0.006 0.000 0.862 54 N CB -0.251 38.230 38.487 -0.009 0.000 1.048 54 N HN 0.222 nan 8.380 nan 0.000 0.427 55 V N 2.618 122.526 119.914 -0.010 0.000 2.220 55 V HA -0.263 3.857 4.120 0.000 0.000 0.250 55 V C 2.570 178.662 176.094 -0.003 0.000 1.056 55 V CA 1.667 63.959 62.300 -0.013 0.000 1.016 55 V CB -0.853 30.962 31.823 -0.013 0.000 0.639 55 V HN 0.287 nan 8.190 nan 0.000 0.446 56 L N 0.009 121.233 121.223 0.003 0.000 2.081 56 L HA -0.245 4.095 4.340 0.000 0.000 0.212 56 L C 2.408 179.288 176.870 0.017 0.000 1.080 56 L CA 1.852 56.699 54.840 0.012 0.000 0.754 56 L CB -1.107 40.957 42.059 0.010 0.000 0.893 56 L HN 0.423 nan 8.230 nan 0.000 0.433 57 D N 0.372 120.779 120.400 0.012 0.000 2.117 57 D HA -0.136 4.504 4.640 0.000 0.000 0.197 57 D C 2.157 178.471 176.300 0.022 0.000 0.987 57 D CA 1.664 55.673 54.000 0.015 0.000 0.829 57 D CB -0.297 40.508 40.800 0.009 0.000 0.961 57 D HN 0.401 nan 8.370 nan 0.000 0.460 58 G N 1.334 110.142 108.800 0.013 0.000 2.402 58 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 58 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 58 G C 1.688 176.619 174.900 0.052 0.000 1.162 58 G CA 0.131 45.238 45.100 0.012 0.000 0.777 58 G HN 0.140 nan 8.290 nan 0.000 0.539 59 I N 1.047 121.647 120.570 0.051 0.000 2.118 59 I HA -0.165 4.005 4.170 0.000 0.000 0.241 59 I C 2.950 179.150 176.117 0.139 0.000 1.070 59 I CA 1.005 62.370 61.300 0.108 0.000 1.327 59 I CB -1.189 36.851 38.000 0.068 0.000 1.034 59 I HN 0.040 nan 8.210 nan 0.000 0.405 60 V N 1.460 121.422 119.914 0.080 0.000 2.307 60 V HA -0.246 3.874 4.120 0.000 0.000 0.245 60 V C 2.728 178.863 176.094 0.069 0.000 1.045 60 V CA 2.009 64.346 62.300 0.061 0.000 1.024 60 V CB -0.959 30.887 31.823 0.038 0.000 0.651 60 V HN 0.556 nan 8.190 nan 0.000 0.449 61 S N -0.032 115.714 115.700 0.077 0.000 2.359 61 S HA -0.338 4.133 4.470 0.000 0.000 0.224 61 S C 2.026 176.696 174.600 0.116 0.000 1.035 61 S CA 2.022 60.267 58.200 0.075 0.000 1.018 61 S CB -0.924 62.313 63.200 0.063 0.000 0.876 61 S HN 0.604 nan 8.310 nan 0.000 0.448 62 Y N 2.741 123.035 120.300 -0.011 0.000 2.128 62 Y HA -0.145 4.406 4.550 0.000 0.000 0.284 62 Y C 2.090 177.976 175.900 -0.022 0.000 1.154 62 Y CA 1.656 59.745 58.100 -0.018 0.000 1.149 62 Y CB -1.150 37.298 38.460 -0.020 0.000 0.976 62 Y HN 0.346 nan 8.280 nan 0.000 0.505 63 D N -0.769 119.618 120.400 -0.022 0.000 2.104 63 D HA -0.176 4.465 4.640 0.000 0.000 0.194 63 D C 2.192 178.433 176.300 -0.098 0.000 0.994 63 D CA 1.653 55.574 54.000 -0.132 0.000 0.830 63 D CB -0.043 40.736 40.800 -0.036 0.000 0.959 63 D HN 0.285 nan 8.370 nan 0.000 0.452 64 R N -0.064 120.419 120.500 -0.027 0.000 2.148 64 R HA -0.006 4.334 4.340 0.000 0.000 0.227 64 R C 2.141 178.430 176.300 -0.019 0.000 1.103 64 R CA 0.955 57.050 56.100 -0.009 0.000 0.983 64 R CB -0.164 30.144 30.300 0.013 0.000 0.874 64 R HN 0.174 nan 8.270 nan 0.000 0.451 65 A N 1.478 124.279 122.820 -0.031 0.000 1.898 65 A HA -0.125 4.195 4.320 0.000 0.000 0.214 65 A C 1.900 179.434 177.584 -0.084 0.000 1.183 65 A CA 0.883 52.903 52.037 -0.028 0.000 0.622 65 A CB -0.184 18.825 19.000 0.015 0.000 0.824 65 A HN 0.253 nan 8.150 nan 0.000 0.444 66 E N -0.127 119.956 120.200 -0.194 0.000 2.058 66 E HA -0.179 4.171 4.350 0.000 0.000 0.194 66 E C 2.153 178.637 176.600 -0.194 0.000 0.997 66 E CA 1.901 58.145 56.400 -0.260 0.000 0.801 66 E CB -0.460 28.981 29.700 -0.431 0.000 0.746 66 E HN 0.808 nan 8.360 nan 0.000 0.450 67 T N 0.070 114.546 114.554 -0.130 0.000 2.929 67 T HA -0.135 4.215 4.350 0.000 0.000 0.271 67 T C 1.040 175.806 174.700 0.110 0.000 1.085 67 T CA 0.565 62.682 62.100 0.030 0.000 1.125 67 T CB -0.102 68.817 68.868 0.084 0.000 0.874 67 T HN -0.032 nan 8.240 nan 0.000 0.494 68 K N 1.432 121.855 120.400 0.038 0.000 2.355 68 K HA 0.064 4.385 4.320 0.000 0.000 0.270 68 K C 0.517 177.150 176.600 0.055 0.000 1.003 68 K CA -0.309 56.005 56.287 0.046 0.000 0.957 68 K CB 0.253 32.767 32.500 0.022 0.000 0.939 68 K HN 0.119 nan 8.250 nan 0.000 0.482 69 N N 0.572 119.307 118.700 0.058 0.000 1.276 69 N HA -0.333 4.407 4.740 0.000 0.000 0.137 69 N C -0.653 174.907 175.510 0.082 0.000 0.642 69 N CA 1.970 55.054 53.050 0.056 0.000 0.986 69 N CB -1.561 36.947 38.487 0.036 0.000 1.277 69 N HN 0.787 nan 8.380 nan 0.000 0.495 70 A N 1.038 123.896 122.820 0.063 0.000 2.496 70 A HA 0.147 4.467 4.320 0.000 0.000 0.278 70 A C -0.265 177.374 177.584 0.092 0.000 1.137 70 A CA 0.131 52.212 52.037 0.074 0.000 0.805 70 A CB -1.131 17.894 19.000 0.042 0.000 1.077 70 A HN 0.441 nan 8.150 nan 0.000 0.513 71 Y N 4.237 124.539 120.300 0.003 0.000 2.587 71 Y HA 0.343 4.893 4.550 0.000 0.000 0.344 71 Y C 0.728 176.622 175.900 -0.009 0.000 1.061 71 Y CA -0.064 58.033 58.100 -0.004 0.000 1.370 71 Y CB 0.318 38.783 38.460 0.009 0.000 1.163 71 Y HN 0.667 nan 8.280 nan 0.000 0.527 72 I N 4.325 124.592 120.570 -0.505 0.000 3.061 72 I HA 0.487 4.657 4.170 0.000 0.000 0.341 72 I C 1.139 176.861 176.117 -0.657 0.000 1.457 72 I CA -0.503 60.536 61.300 -0.435 0.000 0.921 72 I CB -0.157 37.704 38.000 -0.233 0.000 1.845 72 I HN 0.753 nan 8.210 nan 0.000 0.535 73 G N 2.437 110.414 108.800 -1.371 0.000 3.552 73 G HA2 -0.272 3.688 3.960 0.000 0.000 0.233 73 G HA3 -0.272 3.688 3.960 0.000 0.000 0.233 73 G C 0.473 175.129 174.900 -0.406 0.000 0.923 73 G CA 0.559 45.045 45.100 -1.023 0.000 0.826 73 G HN 0.738 nan 8.290 nan 0.000 1.237 74 Q N 0.144 119.811 119.800 -0.222 0.000 3.159 74 Q HA 0.359 4.700 4.340 0.000 0.000 0.280 74 Q C -0.820 175.090 176.000 -0.149 0.000 1.403 74 Q CA -0.256 55.460 55.803 -0.145 0.000 0.957 74 Q CB 0.031 28.717 28.738 -0.086 0.000 1.729 74 Q HN 0.231 nan 8.270 nan 0.000 0.551 75 I N 1.071 121.541 120.570 -0.166 0.000 2.412 75 I HA 0.119 4.289 4.170 0.000 0.000 0.296 75 I C -0.046 176.024 176.117 -0.078 0.000 0.987 75 I CA -0.677 60.547 61.300 -0.126 0.000 1.180 75 I CB 1.554 39.467 38.000 -0.146 0.000 1.340 75 I HN 0.236 nan 8.210 nan 0.000 0.455 76 N N 7.112 125.783 118.700 -0.048 0.000 2.415 76 N HA 0.242 4.982 4.740 0.000 0.000 0.246 76 N C -0.605 174.903 175.510 -0.004 0.000 1.078 76 N CA -0.141 52.900 53.050 -0.016 0.000 0.942 76 N CB 1.030 39.508 38.487 -0.014 0.000 1.140 76 N HN 0.554 nan 8.380 nan 0.000 0.501 77 M N 2.423 122.039 119.600 0.027 0.000 2.084 77 M HA 0.183 4.663 4.480 0.000 0.000 0.351 77 M C -0.434 175.888 176.300 0.036 0.000 1.240 77 M CA -0.134 55.190 55.300 0.039 0.000 1.083 77 M CB 0.393 33.047 32.600 0.091 0.000 1.593 77 M HN 0.287 nan 8.290 nan 0.000 0.463 78 T N 2.800 117.364 114.554 0.017 0.000 2.902 78 T HA 0.523 4.873 4.350 0.000 0.000 0.280 78 T C -0.338 174.365 174.700 0.005 0.000 0.992 78 T CA -0.562 61.543 62.100 0.009 0.000 1.015 78 T CB 1.285 70.157 68.868 0.006 0.000 1.044 78 T HN 0.666 nan 8.240 nan 0.000 0.520 79 T N 1.040 115.592 114.554 -0.003 0.000 2.848 79 T HA 0.718 5.068 4.350 0.000 0.000 0.285 79 T C -0.601 174.090 174.700 -0.017 0.000 0.995 79 T CA -0.791 61.303 62.100 -0.010 0.000 0.970 79 T CB 1.561 70.420 68.868 -0.015 0.000 0.976 79 T HN 0.817 nan 8.240 nan 0.000 0.441 80 A N 2.371 125.176 122.820 -0.025 0.000 2.413 80 A HA 0.994 5.314 4.320 0.000 0.000 0.307 80 A C -0.099 177.467 177.584 -0.031 0.000 1.087 80 A CA -0.756 51.263 52.037 -0.030 0.000 0.750 80 A CB 1.484 20.456 19.000 -0.047 0.000 1.296 80 A HN 1.158 nan 8.150 nan 0.000 0.423 81 S N 0.000 115.684 115.700 -0.027 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.186 58.200 -0.023 0.000 0.000 81 S CB 0.000 63.188 63.200 -0.019 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000