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 1d3b_1_A DATA FIRST_RESID 4 DATA SEQUENCE GVPIKVLHEA EGHIVTCETN TGEVYRGKLI EAEDNMNCQM SNITVTYRDG DATA SEQUENCE RVAQLEQVYI RGCKIRFLIL PD 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.000 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 4 G C 0.000 174.906 174.900 0.010 0.000 0.000 4 G CA 0.000 45.106 45.100 0.010 0.000 0.000 5 V N -0.662 119.262 119.914 0.017 0.000 2.785 5 V HA 0.562 4.682 4.120 -0.000 0.000 0.300 5 V C -1.158 174.942 176.094 0.010 0.000 1.062 5 V CA -1.095 61.213 62.300 0.014 0.000 1.029 5 V CB 1.281 33.116 31.823 0.019 0.000 1.024 5 V HN 0.478 nan 8.190 nan 0.000 0.477 6 P HA -0.203 nan 4.420 nan 0.000 0.217 6 P C 1.642 178.926 177.300 -0.027 0.000 1.158 6 P CA 1.518 64.612 63.100 -0.011 0.000 0.887 6 P CB 0.052 31.746 31.700 -0.010 0.000 0.792 7 I N -0.649 119.907 120.570 -0.024 0.000 2.286 7 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 7 I C 1.962 178.059 176.117 -0.033 0.000 1.115 7 I CA 1.765 63.025 61.300 -0.067 0.000 1.392 7 I CB -0.463 37.530 38.000 -0.011 0.000 1.065 7 I HN -0.179 nan 8.210 nan 0.000 0.418 8 K N -0.624 119.815 120.400 0.066 0.000 2.097 8 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 8 K C 2.004 178.643 176.600 0.065 0.000 1.050 8 K CA 1.443 57.805 56.287 0.124 0.000 0.938 8 K CB -0.170 32.382 32.500 0.087 0.000 0.718 8 K HN 0.229 nan 8.250 nan 0.000 0.442 9 V N 1.553 121.475 119.914 0.014 0.000 2.343 9 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 9 V C 2.137 178.219 176.094 -0.021 0.000 1.051 9 V CA 1.368 63.666 62.300 -0.004 0.000 1.036 9 V CB -0.397 31.418 31.823 -0.013 0.000 0.654 9 V HN 0.254 nan 8.190 nan 0.000 0.451 10 L N -0.187 120.994 121.223 -0.069 0.000 2.012 10 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 10 L C 2.538 179.348 176.870 -0.099 0.000 1.073 10 L CA 2.055 56.827 54.840 -0.113 0.000 0.748 10 L CB -1.103 40.837 42.059 -0.199 0.000 0.891 10 L HN 0.390 nan 8.230 nan 0.000 0.431 11 H N 0.101 119.183 119.070 0.020 0.000 2.387 11 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 11 H C 2.033 177.383 175.328 0.036 0.000 1.099 11 H CA 1.768 57.832 56.048 0.028 0.000 1.315 11 H CB -0.143 29.633 29.762 0.023 0.000 1.380 11 H HN 0.560 nan 8.280 nan 0.000 0.513 12 E N 0.338 120.613 120.200 0.126 0.000 2.333 12 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 12 E C 2.001 178.642 176.600 0.069 0.000 1.007 12 E CA 0.552 57.000 56.400 0.080 0.000 0.845 12 E CB 0.113 29.829 29.700 0.027 0.000 0.766 12 E HN 0.381 nan 8.360 nan 0.000 0.507 13 A N 1.096 123.953 122.820 0.062 0.000 2.218 13 A HA -0.028 4.292 4.320 -0.000 0.000 0.209 13 A C 0.492 178.204 177.584 0.213 0.000 1.168 13 A CA -0.056 52.034 52.037 0.088 0.000 0.804 13 A CB -0.009 19.011 19.000 0.032 0.000 0.834 13 A HN 0.100 nan 8.150 nan 0.000 0.482 14 E N -0.498 119.807 120.200 0.175 0.000 2.493 14 E HA 0.329 4.679 4.350 -0.000 0.000 0.255 14 E C 1.083 177.769 176.600 0.144 0.000 0.999 14 E CA 0.645 57.132 56.400 0.144 0.000 0.934 14 E CB 0.117 29.897 29.700 0.133 0.000 0.940 14 E HN 0.560 nan 8.360 nan 0.000 0.473 15 G N 3.145 111.980 108.800 0.059 0.000 2.195 15 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.224 15 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.224 15 G C 0.065 174.825 174.900 -0.234 0.000 0.990 15 G CA -0.385 44.665 45.100 -0.083 0.000 0.639 15 G HN 0.662 nan 8.290 nan 0.000 0.514 16 H N -0.518 118.566 119.070 0.023 0.000 2.676 16 H HA 0.586 5.142 4.556 -0.000 0.000 0.352 16 H C 0.211 175.552 175.328 0.021 0.000 1.193 16 H CA -0.671 55.389 56.048 0.020 0.000 1.243 16 H CB 1.657 31.431 29.762 0.020 0.000 1.751 16 H HN 0.120 nan 8.280 nan 0.000 0.567 17 I N 2.197 122.856 120.570 0.150 0.000 2.441 17 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 17 I C 0.378 176.548 176.117 0.088 0.000 1.049 17 I CA -0.163 61.191 61.300 0.090 0.000 1.381 17 I CB 0.793 38.831 38.000 0.063 0.000 1.409 17 I HN 0.209 nan 8.210 nan 0.000 0.523 18 V N 2.070 122.026 119.914 0.070 0.000 3.001 18 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 18 V C -0.323 175.805 176.094 0.057 0.000 1.099 18 V CA -0.410 61.927 62.300 0.061 0.000 0.989 18 V CB 1.997 33.851 31.823 0.052 0.000 1.040 18 V HN 0.636 nan 8.190 nan 0.000 0.434 19 T N 2.304 116.897 114.554 0.064 0.000 2.797 19 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 19 T C -0.767 173.964 174.700 0.053 0.000 0.991 19 T CA -0.204 61.935 62.100 0.064 0.000 0.979 19 T CB 0.991 69.908 68.868 0.083 0.000 0.943 19 T HN 1.115 nan 8.240 nan 0.000 0.444 20 C N 4.342 123.656 119.300 0.024 0.000 2.322 20 C HA 0.599 5.059 4.460 -0.000 0.000 0.324 20 C C -0.089 174.836 174.990 -0.110 0.000 1.249 20 C CA -0.640 58.359 59.018 -0.033 0.000 1.453 20 C CB -0.286 27.451 27.740 -0.005 0.000 2.145 20 C HN 1.028 nan 8.230 nan 0.000 0.466 21 E N 3.964 123.946 120.200 -0.363 0.000 2.133 21 E HA 0.465 4.815 4.350 -0.000 0.000 0.274 21 E C 0.434 176.822 176.600 -0.354 0.000 0.930 21 E CA -0.167 55.948 56.400 -0.474 0.000 0.770 21 E CB 1.284 30.389 29.700 -0.993 0.000 1.104 21 E HN 0.859 nan 8.360 nan 0.000 0.403 22 T N 1.921 116.383 114.554 -0.154 0.000 2.788 22 T HA 0.150 4.500 4.350 -0.000 0.000 0.287 22 T C 1.006 175.649 174.700 -0.094 0.000 1.007 22 T CA -0.638 61.407 62.100 -0.091 0.000 1.005 22 T CB 0.774 69.648 68.868 0.010 0.000 1.012 22 T HN 0.418 nan 8.240 nan 0.000 0.530 23 N N 0.515 119.181 118.700 -0.056 0.000 2.520 23 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 23 N C 1.560 177.062 175.510 -0.014 0.000 1.068 23 N CA 1.378 54.409 53.050 -0.033 0.000 0.911 23 N CB -0.327 38.148 38.487 -0.020 0.000 0.961 23 N HN 0.900 nan 8.380 nan 0.000 0.446 24 T N -4.093 110.458 114.554 -0.004 0.000 3.134 24 T HA 0.415 4.765 4.350 -0.000 0.000 0.260 24 T C 1.196 175.903 174.700 0.012 0.000 1.027 24 T CA 0.230 62.337 62.100 0.011 0.000 0.913 24 T CB 0.596 69.480 68.868 0.026 0.000 1.046 24 T HN 0.192 nan 8.240 nan 0.000 0.553 25 G N 1.103 109.896 108.800 -0.011 0.000 2.157 25 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 25 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 25 G C -0.288 174.592 174.900 -0.033 0.000 0.982 25 G CA -0.299 44.788 45.100 -0.021 0.000 0.650 25 G HN 0.588 nan 8.290 nan 0.000 0.527 26 E N -0.303 119.888 120.200 -0.016 0.000 2.331 26 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 26 E C 0.143 176.653 176.600 -0.151 0.000 1.036 26 E CA -0.286 56.066 56.400 -0.080 0.000 0.864 26 E CB 1.930 31.650 29.700 0.032 0.000 1.035 26 E HN 0.202 nan 8.360 nan 0.000 0.408 27 V N 3.918 123.646 119.914 -0.309 0.000 2.409 27 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 27 V C -1.175 174.681 176.094 -0.396 0.000 1.020 27 V CA -0.731 61.425 62.300 -0.239 0.000 0.848 27 V CB 0.425 32.148 31.823 -0.167 0.000 0.990 27 V HN 0.591 nan 8.190 nan 0.000 0.430 28 Y N 4.238 124.455 120.300 -0.138 0.000 2.334 28 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 28 Y C 0.395 176.250 175.900 -0.076 0.000 0.960 28 Y CA -0.417 57.615 58.100 -0.114 0.000 1.164 28 Y CB 1.454 39.857 38.460 -0.096 0.000 1.155 28 Y HN 0.487 nan 8.280 nan 0.000 0.478 29 R N 2.456 122.978 120.500 0.037 0.000 2.480 29 R HA 0.793 5.133 4.340 -0.000 0.000 0.306 29 R C -0.547 175.779 176.300 0.044 0.000 0.958 29 R CA -0.385 55.736 56.100 0.035 0.000 0.861 29 R CB 1.218 31.518 30.300 0.001 0.000 1.171 29 R HN 0.919 nan 8.270 nan 0.000 0.445 30 G N 2.361 111.192 108.800 0.051 0.000 2.321 30 G HA2 0.056 4.016 3.960 -0.000 0.000 0.296 30 G HA3 0.056 4.016 3.960 -0.000 0.000 0.296 30 G C -1.764 173.164 174.900 0.047 0.000 1.287 30 G CA -0.953 44.174 45.100 0.046 0.000 0.846 30 G HN 0.470 nan 8.290 nan 0.000 0.508 31 K N 0.323 120.747 120.400 0.039 0.000 2.383 31 K HA 0.392 4.712 4.320 -0.000 0.000 0.286 31 K C -0.231 176.394 176.600 0.041 0.000 1.051 31 K CA -0.563 55.746 56.287 0.036 0.000 0.974 31 K CB 0.613 33.124 32.500 0.018 0.000 0.968 31 K HN 0.418 nan 8.250 nan 0.000 0.475 32 L N 6.756 128.011 121.223 0.052 0.000 2.369 32 L HA 0.140 4.480 4.340 -0.000 0.000 0.279 32 L C 0.404 177.306 176.870 0.053 0.000 1.108 32 L CA 0.619 55.491 54.840 0.053 0.000 0.852 32 L CB 0.381 42.477 42.059 0.062 0.000 1.169 32 L HN 0.827 nan 8.230 nan 0.000 0.452 33 I N 2.781 123.381 120.570 0.051 0.000 2.628 33 I HA 0.173 4.343 4.170 -0.000 0.000 0.255 33 I C 0.521 176.677 176.117 0.064 0.000 1.119 33 I CA 0.369 61.697 61.300 0.047 0.000 1.448 33 I CB 0.271 38.295 38.000 0.041 0.000 1.133 33 I HN 0.694 nan 8.210 nan 0.000 0.438 34 E N 0.455 120.702 120.200 0.078 0.000 2.388 34 E HA 0.563 4.913 4.350 -0.000 0.000 0.289 34 E C -1.713 174.950 176.600 0.106 0.000 0.944 34 E CA -0.615 55.846 56.400 0.102 0.000 0.792 34 E CB 1.791 31.548 29.700 0.095 0.000 1.239 34 E HN 0.080 nan 8.360 nan 0.000 0.412 35 A N 3.758 126.650 122.820 0.120 0.000 2.317 35 A HA 0.610 4.930 4.320 -0.000 0.000 0.327 35 A C -0.565 177.114 177.584 0.159 0.000 1.178 35 A CA -0.547 51.521 52.037 0.052 0.000 0.817 35 A CB 1.066 19.991 19.000 -0.124 0.000 1.189 35 A HN 0.650 nan 8.150 nan 0.000 0.489 36 E N 0.804 121.072 120.200 0.113 0.000 2.239 36 E HA 0.242 4.592 4.350 -0.000 0.000 0.261 36 E C -0.349 176.323 176.600 0.120 0.000 1.016 36 E CA -0.783 55.712 56.400 0.158 0.000 0.882 36 E CB 0.925 30.702 29.700 0.128 0.000 1.190 36 E HN 0.643 nan 8.360 nan 0.000 0.415 37 D N 0.897 121.384 120.400 0.145 0.000 2.172 37 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 37 D C 1.122 177.450 176.300 0.047 0.000 0.999 37 D CA 1.343 55.412 54.000 0.115 0.000 0.856 37 D CB -0.171 40.684 40.800 0.092 0.000 0.934 37 D HN 0.401 nan 8.370 nan 0.000 0.453 38 N N -0.140 118.578 118.700 0.030 0.000 2.322 38 N HA -0.021 4.719 4.740 -0.000 0.000 0.194 38 N C 0.504 175.996 175.510 -0.031 0.000 1.126 38 N CA 0.122 53.173 53.050 0.002 0.000 0.845 38 N CB -0.207 38.283 38.487 0.005 0.000 0.976 38 N HN 0.175 nan 8.380 nan 0.000 0.475 39 M N -2.838 116.735 119.600 -0.044 0.000 2.970 39 M HA -0.219 4.261 4.480 -0.000 0.000 0.202 39 M C -1.024 175.211 176.300 -0.107 0.000 0.601 39 M CA 0.337 55.588 55.300 -0.082 0.000 0.767 39 M CB -1.966 30.588 32.600 -0.076 0.000 2.747 39 M HN 0.091 nan 8.290 nan 0.000 0.312 40 N N 1.230 119.866 118.700 -0.108 0.000 2.454 40 N HA 0.289 5.029 4.740 -0.000 0.000 0.260 40 N C -0.490 174.919 175.510 -0.168 0.000 1.218 40 N CA 0.299 53.207 53.050 -0.235 0.000 0.904 40 N CB 0.540 38.893 38.487 -0.224 0.000 1.065 40 N HN 0.265 nan 8.380 nan 0.000 0.462 41 C N 1.822 120.979 119.300 -0.238 0.000 2.408 41 C HA 0.373 4.833 4.460 -0.000 0.000 0.321 41 C C 0.306 175.293 174.990 -0.005 0.000 1.245 41 C CA -0.775 58.192 59.018 -0.085 0.000 1.523 41 C CB 0.966 28.656 27.740 -0.084 0.000 2.178 41 C HN 0.555 nan 8.230 nan 0.000 0.488 42 Q N 3.079 122.955 119.800 0.126 0.000 2.303 42 Q HA 0.712 5.052 4.340 -0.000 0.000 0.257 42 Q C -0.809 175.238 176.000 0.078 0.000 0.941 42 Q CA 0.495 56.401 55.803 0.171 0.000 0.931 42 Q CB 0.618 29.459 28.738 0.173 0.000 1.215 42 Q HN 0.732 nan 8.270 nan 0.000 0.437 43 M N 1.642 121.275 119.600 0.056 0.000 2.591 43 M HA 0.629 5.109 4.480 -0.000 0.000 0.306 43 M C -0.695 175.632 176.300 0.046 0.000 1.190 43 M CA -0.876 54.449 55.300 0.042 0.000 0.889 43 M CB 2.577 35.196 32.600 0.031 0.000 1.728 43 M HN 0.733 nan 8.290 nan 0.000 0.458 44 S N -0.165 115.561 115.700 0.042 0.000 2.632 44 S HA 0.588 5.058 4.470 -0.000 0.000 0.289 44 S C -0.588 174.034 174.600 0.038 0.000 1.115 44 S CA -1.000 57.223 58.200 0.039 0.000 0.889 44 S CB 1.325 64.542 63.200 0.028 0.000 1.116 44 S HN 0.888 nan 8.310 nan 0.000 0.486 45 N N 0.087 118.809 118.700 0.035 0.000 2.667 45 N HA -0.185 4.555 4.740 -0.000 0.000 0.263 45 N C -0.421 175.110 175.510 0.035 0.000 1.038 45 N CA 0.879 53.947 53.050 0.030 0.000 0.749 45 N CB -1.522 36.977 38.487 0.021 0.000 0.892 45 N HN 0.786 nan 8.380 nan 0.000 0.546 46 I N -3.347 117.252 120.570 0.049 0.000 2.783 46 I HA 0.654 4.824 4.170 -0.000 0.000 0.312 46 I C 0.345 176.473 176.117 0.019 0.000 0.988 46 I CA -0.254 61.078 61.300 0.054 0.000 1.182 46 I CB 1.761 39.831 38.000 0.118 0.000 1.368 46 I HN -0.085 nan 8.210 nan 0.000 0.511 47 T N 4.083 118.628 114.554 -0.015 0.000 2.792 47 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 47 T C -0.878 173.715 174.700 -0.178 0.000 0.990 47 T CA -0.447 61.610 62.100 -0.071 0.000 0.960 47 T CB 1.344 70.178 68.868 -0.056 0.000 0.939 47 T HN 0.673 nan 8.240 nan 0.000 0.439 48 V N 3.960 123.690 119.914 -0.307 0.000 2.628 48 V HA 0.741 4.861 4.120 -0.000 0.000 0.306 48 V C -0.587 175.119 176.094 -0.647 0.000 1.045 48 V CA -0.267 61.637 62.300 -0.661 0.000 0.905 48 V CB 2.075 33.276 31.823 -1.036 0.000 0.997 48 V HN 0.931 nan 8.190 nan 0.000 0.436 49 T N 6.938 121.115 114.554 -0.628 0.000 2.772 49 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 49 T C -0.785 173.636 174.700 -0.464 0.000 0.994 49 T CA 0.074 61.925 62.100 -0.414 0.000 0.951 49 T CB 0.647 69.383 68.868 -0.218 0.000 0.933 49 T HN 0.590 nan 8.240 nan 0.000 0.447 50 Y N 1.059 121.275 120.300 -0.139 0.000 2.340 50 Y HA 0.316 4.866 4.550 0.000 0.000 0.327 50 Y C 2.142 178.000 175.900 -0.070 0.000 1.321 50 Y CA -0.950 57.086 58.100 -0.108 0.000 1.433 50 Y CB 0.730 39.145 38.460 -0.075 0.000 1.373 50 Y HN 0.498 nan 8.280 nan 0.000 0.538 51 R N 0.394 120.978 120.500 0.140 0.000 2.139 51 R HA -0.179 4.161 4.340 -0.000 0.000 0.243 51 R C 0.939 177.267 176.300 0.047 0.000 1.145 51 R CA 1.793 57.932 56.100 0.064 0.000 0.976 51 R CB -0.283 30.051 30.300 0.056 0.000 0.866 51 R HN 0.747 nan 8.270 nan 0.000 0.449 52 D N -1.589 118.847 120.400 0.060 0.000 2.328 52 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 52 D C 1.031 177.353 176.300 0.035 0.000 1.066 52 D CA 0.770 54.792 54.000 0.037 0.000 0.861 52 D CB 0.308 41.125 40.800 0.028 0.000 0.912 52 D HN 0.285 nan 8.370 nan 0.000 0.521 53 G N 0.757 109.579 108.800 0.038 0.000 2.176 53 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.253 53 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.253 53 G C 0.328 175.244 174.900 0.028 0.000 0.979 53 G CA 0.014 45.125 45.100 0.018 0.000 0.641 53 G HN 0.607 nan 8.290 nan 0.000 0.530 54 R N 0.466 121.011 120.500 0.076 0.000 2.522 54 R HA 0.402 4.742 4.340 -0.000 0.000 0.284 54 R C -0.196 176.149 176.300 0.075 0.000 1.032 54 R CA 0.086 56.245 56.100 0.098 0.000 1.049 54 R CB 0.402 30.794 30.300 0.153 0.000 0.956 54 R HN 0.094 nan 8.270 nan 0.000 0.422 55 V N 4.050 123.980 119.914 0.025 0.000 2.435 55 V HA 0.722 4.842 4.120 -0.000 0.000 0.290 55 V C -0.038 176.053 176.094 -0.005 0.000 1.030 55 V CA -0.278 61.999 62.300 -0.038 0.000 0.881 55 V CB 1.285 33.082 31.823 -0.044 0.000 0.983 55 V HN 1.015 nan 8.190 nan 0.000 0.445 56 A N 4.477 127.271 122.820 -0.045 0.000 2.583 56 A HA 0.876 5.196 4.320 -0.000 0.000 0.289 56 A C -1.296 176.270 177.584 -0.030 0.000 1.151 56 A CA -0.776 51.270 52.037 0.015 0.000 0.695 56 A CB 1.946 21.026 19.000 0.133 0.000 1.290 56 A HN 0.687 nan 8.150 nan 0.000 0.419 57 Q N -0.598 119.211 119.800 0.014 0.000 2.387 57 Q HA 0.809 5.149 4.340 -0.000 0.000 0.273 57 Q C -1.615 174.413 176.000 0.046 0.000 1.089 57 Q CA -0.571 55.239 55.803 0.012 0.000 0.824 57 Q CB 2.728 31.474 28.738 0.013 0.000 1.367 57 Q HN 0.586 nan 8.270 nan 0.000 0.443 58 L N 0.816 122.073 121.223 0.056 0.000 2.445 58 L HA 0.292 4.632 4.340 -0.000 0.000 0.262 58 L C 0.510 177.418 176.870 0.064 0.000 0.974 58 L CA -0.441 54.445 54.840 0.077 0.000 0.822 58 L CB 2.267 44.400 42.059 0.124 0.000 1.339 58 L HN 0.730 nan 8.230 nan 0.000 0.409 59 E N 0.676 120.908 120.200 0.053 0.000 2.150 59 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 59 E C 0.103 176.730 176.600 0.045 0.000 0.985 59 E CA 0.969 57.394 56.400 0.042 0.000 0.814 59 E CB 0.433 30.152 29.700 0.032 0.000 0.752 59 E HN 0.437 nan 8.360 nan 0.000 0.466 60 Q N -0.260 119.572 119.800 0.054 0.000 2.386 60 Q HA 0.378 4.718 4.340 -0.000 0.000 0.274 60 Q C -1.802 174.236 176.000 0.063 0.000 1.011 60 Q CA -0.672 55.162 55.803 0.052 0.000 0.867 60 Q CB 2.131 30.891 28.738 0.037 0.000 1.409 60 Q HN 0.007 nan 8.270 nan 0.000 0.395 61 V N -0.086 119.862 119.914 0.056 0.000 3.114 61 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 61 V C -1.918 174.215 176.094 0.064 0.000 1.168 61 V CA -0.803 61.515 62.300 0.029 0.000 1.015 61 V CB 2.045 33.827 31.823 -0.069 0.000 1.050 61 V HN 0.829 nan 8.190 nan 0.000 0.433 62 Y N 3.757 123.986 120.300 -0.118 0.000 2.363 62 Y HA 0.760 5.310 4.550 -0.000 0.000 0.325 62 Y C -0.917 174.887 175.900 -0.161 0.000 0.984 62 Y CA -1.623 56.413 58.100 -0.106 0.000 1.248 62 Y CB 1.300 39.722 38.460 -0.063 0.000 1.116 62 Y HN 0.650 nan 8.280 nan 0.000 0.470 63 I N 6.652 126.957 120.570 -0.443 0.000 2.339 63 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 63 I C 0.246 176.050 176.117 -0.520 0.000 0.994 63 I CA -0.729 60.297 61.300 -0.456 0.000 1.191 63 I CB 1.216 38.970 38.000 -0.409 0.000 1.343 63 I HN 0.591 nan 8.210 nan 0.000 0.458 64 R N 3.106 123.338 120.500 -0.446 0.000 2.543 64 R HA 0.234 4.574 4.340 -0.000 0.000 0.277 64 R C 1.463 177.623 176.300 -0.234 0.000 1.074 64 R CA 0.109 55.986 56.100 -0.372 0.000 1.076 64 R CB 0.697 30.854 30.300 -0.239 0.000 0.993 64 R HN 0.852 nan 8.270 nan 0.000 0.459 65 G N 1.242 109.933 108.800 -0.182 0.000 2.432 65 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 65 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 65 G C 1.345 176.192 174.900 -0.088 0.000 1.135 65 G CA 0.922 45.950 45.100 -0.120 0.000 0.767 65 G HN 0.847 nan 8.290 nan 0.000 0.550 66 C N -0.432 118.821 119.300 -0.078 0.000 2.466 66 C HA 0.332 4.792 4.460 -0.000 0.000 0.283 66 C C 1.970 176.928 174.990 -0.055 0.000 1.472 66 C CA 0.025 59.011 59.018 -0.053 0.000 1.765 66 C CB -0.345 27.372 27.740 -0.040 0.000 1.724 66 C HN 0.162 nan 8.230 nan 0.000 0.560 67 K N 0.855 121.209 120.400 -0.077 0.000 2.358 67 K HA 0.405 4.725 4.320 -0.000 0.000 0.197 67 K C 0.243 176.797 176.600 -0.077 0.000 1.025 67 K CA 0.076 56.322 56.287 -0.070 0.000 1.104 67 K CB 0.273 32.721 32.500 -0.087 0.000 0.855 67 K HN 0.575 nan 8.250 nan 0.000 0.531 68 I N 1.427 121.947 120.570 -0.084 0.000 2.365 68 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 68 I C 1.739 177.811 176.117 -0.076 0.000 1.004 68 I CA -0.284 60.958 61.300 -0.096 0.000 1.311 68 I CB 1.516 39.459 38.000 -0.094 0.000 1.401 68 I HN -0.022 nan 8.210 nan 0.000 0.491 69 R N 6.050 126.475 120.500 -0.125 0.000 2.052 69 R HA 0.103 4.443 4.340 -0.000 0.000 0.224 69 R C -0.343 175.979 176.300 0.038 0.000 1.149 69 R CA 1.100 57.159 56.100 -0.069 0.000 0.962 69 R CB 0.381 30.597 30.300 -0.139 0.000 0.856 69 R HN 0.605 nan 8.270 nan 0.000 0.433 70 F N -1.716 118.229 119.950 -0.007 0.000 2.713 70 F HA 0.532 5.059 4.527 0.000 0.000 0.311 70 F C -1.857 173.937 175.800 -0.011 0.000 1.141 70 F CA -1.531 56.462 58.000 -0.012 0.000 0.939 70 F CB 0.960 39.954 39.000 -0.010 0.000 1.325 70 F HN -0.271 nan 8.300 nan 0.000 0.453 71 L N 2.540 123.937 121.223 0.291 0.000 2.346 71 L HA 0.635 4.975 4.340 -0.000 0.000 0.274 71 L C -0.786 176.237 176.870 0.255 0.000 1.007 71 L CA -0.722 54.230 54.840 0.186 0.000 0.818 71 L CB 2.123 44.225 42.059 0.071 0.000 1.284 71 L HN 0.596 nan 8.230 nan 0.000 0.424 72 I N 3.996 124.689 120.570 0.204 0.000 2.330 72 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 72 I C -0.421 175.737 176.117 0.069 0.000 1.001 72 I CA -0.338 61.041 61.300 0.133 0.000 1.193 72 I CB 0.983 39.062 38.000 0.132 0.000 1.345 72 I HN 0.349 nan 8.210 nan 0.000 0.461 73 L N 6.893 128.137 121.223 0.034 0.000 2.358 73 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 73 L C -2.068 174.796 176.870 -0.009 0.000 1.032 73 L CA -1.981 52.865 54.840 0.010 0.000 0.805 73 L CB 0.425 42.479 42.059 -0.008 0.000 1.253 73 L HN 0.340 nan 8.230 nan 0.000 0.452 74 P HA 0.175 nan 4.420 nan 0.000 0.271 74 P C -0.605 176.656 177.300 -0.065 0.000 1.218 74 P CA 0.048 63.118 63.100 -0.050 0.000 0.780 74 P CB 0.502 32.135 31.700 -0.111 0.000 0.901 75 D N 0.000 120.373 120.400 -0.044 0.000 6.856 75 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 75 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 75 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 75 D HN 0.000 nan 8.370 nan 0.000 0.683