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 2dev_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 3 K N -0.268 120.114 120.400 -0.030 0.000 2.168 3 K HA 0.608 4.928 4.320 -0.001 0.000 0.258 3 K C -0.909 175.620 176.600 -0.119 0.000 1.010 3 K CA -0.168 56.047 56.287 -0.120 0.000 0.929 3 K CB 1.861 34.263 32.500 -0.163 0.000 0.998 3 K HN 0.194 nan 8.250 nan 0.000 0.479 4 V N 2.633 122.396 119.914 -0.252 0.000 2.686 4 V HA 0.321 4.440 4.120 -0.001 0.000 0.306 4 V C -1.268 174.637 176.094 -0.315 0.000 1.065 4 V CA -0.919 61.298 62.300 -0.138 0.000 0.894 4 V CB 1.039 32.824 31.823 -0.065 0.000 1.004 4 V HN 0.613 nan 8.190 nan 0.000 0.424 5 Y N 2.318 122.619 120.300 0.002 0.000 2.631 5 Y HA 0.737 5.287 4.550 -0.001 0.000 0.328 5 Y C 0.191 175.971 175.900 -0.199 0.000 1.118 5 Y CA -0.836 57.234 58.100 -0.051 0.000 1.206 5 Y CB 1.726 40.271 38.460 0.141 0.000 1.337 5 Y HN 0.502 nan 8.280 nan 0.000 0.515 6 K N 0.900 121.071 120.400 -0.383 0.000 2.477 6 K HA 0.553 4.873 4.320 -0.001 0.000 0.255 6 K C -1.914 174.271 176.600 -0.693 0.000 0.952 6 K CA -0.890 55.089 56.287 -0.514 0.000 0.826 6 K CB 1.745 33.898 32.500 -0.577 0.000 1.331 6 K HN 0.655 nan 8.250 nan 0.000 0.437 7 K N 2.018 122.224 120.400 -0.324 0.000 2.397 7 K HA 0.408 4.727 4.320 -0.001 0.000 0.253 7 K C -1.138 175.439 176.600 -0.038 0.000 0.932 7 K CA -1.008 55.144 56.287 -0.224 0.000 0.795 7 K CB 2.208 34.619 32.500 -0.148 0.000 1.159 7 K HN 0.428 nan 8.250 nan 0.000 0.424 8 V N -1.085 118.868 119.914 0.064 0.000 2.680 8 V HA 0.494 4.613 4.120 -0.001 0.000 0.309 8 V C -0.568 175.552 176.094 0.042 0.000 1.052 8 V CA -0.894 61.463 62.300 0.094 0.000 0.908 8 V CB 1.755 33.678 31.823 0.166 0.000 1.001 8 V HN 0.842 nan 8.190 nan 0.000 0.431 9 E N 3.227 123.446 120.200 0.031 0.000 2.134 9 E HA 0.680 5.029 4.350 -0.001 0.000 0.278 9 E C -1.334 175.275 176.600 0.014 0.000 0.959 9 E CA -0.568 55.844 56.400 0.019 0.000 0.783 9 E CB 1.369 31.081 29.700 0.019 0.000 1.095 9 E HN 0.785 nan 8.360 nan 0.000 0.399 10 L N 2.999 124.225 121.223 0.006 0.000 2.309 10 L HA 0.612 4.952 4.340 -0.001 0.000 0.261 10 L C -0.948 175.917 176.870 -0.007 0.000 1.021 10 L CA -1.346 53.491 54.840 -0.005 0.000 0.823 10 L CB 2.253 44.302 42.059 -0.017 0.000 1.366 10 L HN 0.322 nan 8.230 nan 0.000 0.423 11 V N 0.600 120.507 119.914 -0.011 0.000 2.398 11 V HA 0.433 4.552 4.120 -0.001 0.000 0.282 11 V C 0.366 176.451 176.094 -0.015 0.000 1.014 11 V CA -0.613 61.682 62.300 -0.008 0.000 0.838 11 V CB 1.159 32.981 31.823 -0.000 0.000 1.018 11 V HN 0.852 nan 8.190 nan 0.000 0.432 12 G N 2.834 111.619 108.800 -0.026 0.000 2.415 12 G HA2 0.584 4.543 3.960 -0.001 0.000 0.269 12 G HA3 0.584 4.543 3.960 -0.001 0.000 0.269 12 G C 0.120 175.016 174.900 -0.007 0.000 1.209 12 G CA 0.179 45.261 45.100 -0.030 0.000 0.835 12 G HN 0.753 nan 8.290 nan 0.000 0.534 13 T N -1.884 112.670 114.554 0.000 0.000 2.930 13 T HA 0.785 5.135 4.350 -0.001 0.000 0.290 13 T C -0.352 174.367 174.700 0.031 0.000 1.052 13 T CA -0.676 61.439 62.100 0.025 0.000 1.017 13 T CB 2.125 71.004 68.868 0.018 0.000 1.137 13 T HN 1.379 nan 8.240 nan 0.000 0.511 14 S N -0.289 115.454 115.700 0.071 0.000 2.608 14 S HA 0.233 4.702 4.470 -0.001 0.000 0.285 14 S C -0.390 174.304 174.600 0.156 0.000 1.108 14 S CA -0.621 57.623 58.200 0.074 0.000 0.858 14 S CB 1.158 64.379 63.200 0.034 0.000 1.077 14 S HN 0.844 nan 8.310 nan 0.000 0.450 15 E N 1.886 122.159 120.200 0.122 0.000 2.474 15 E HA 0.085 4.434 4.350 -0.001 0.000 0.194 15 E C 1.015 177.740 176.600 0.207 0.000 1.041 15 E CA 0.089 56.587 56.400 0.163 0.000 0.874 15 E CB 0.316 30.062 29.700 0.077 0.000 0.914 15 E HN 0.677 nan 8.360 nan 0.000 0.498 16 E N 0.910 121.178 120.200 0.112 0.000 2.030 16 E HA 0.102 4.451 4.350 -0.001 0.000 0.189 16 E C 1.116 177.644 176.600 -0.120 0.000 0.974 16 E CA 0.746 57.161 56.400 0.025 0.000 0.807 16 E CB 0.271 29.960 29.700 -0.019 0.000 0.771 16 E HN 0.160 nan 8.360 nan 0.000 0.451 17 G N -0.710 107.914 108.800 -0.293 0.000 2.340 17 G HA2 0.229 4.189 3.960 -0.001 0.000 0.299 17 G HA3 0.229 4.189 3.960 -0.001 0.000 0.299 17 G C 0.071 174.655 174.900 -0.527 0.000 1.291 17 G CA -0.768 43.908 45.100 -0.706 0.000 0.841 17 G HN 0.015 nan 8.290 nan 0.000 0.500 18 L N -0.234 120.707 121.223 -0.471 0.000 2.027 18 L HA -0.005 4.335 4.340 -0.001 0.000 0.206 18 L C 2.796 179.580 176.870 -0.144 0.000 1.074 18 L CA 1.673 56.377 54.840 -0.225 0.000 0.745 18 L CB -0.398 41.572 42.059 -0.149 0.000 0.898 18 L HN 0.590 nan 8.230 nan 0.000 0.433 19 E N 0.540 120.660 120.200 -0.133 0.000 2.110 19 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 19 E C 2.256 178.793 176.600 -0.105 0.000 0.988 19 E CA 1.361 57.702 56.400 -0.099 0.000 0.804 19 E CB -0.358 29.299 29.700 -0.072 0.000 0.745 19 E HN 0.457 nan 8.360 nan 0.000 0.458 20 A N 1.151 123.906 122.820 -0.108 0.000 1.858 20 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 20 A C 2.414 179.952 177.584 -0.076 0.000 1.190 20 A CA 2.011 53.999 52.037 -0.082 0.000 0.617 20 A CB -1.053 17.903 19.000 -0.074 0.000 0.827 20 A HN 0.300 nan 8.150 nan 0.000 0.443 21 A N -0.134 122.643 122.820 -0.073 0.000 1.908 21 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 21 A C 2.148 179.679 177.584 -0.089 0.000 1.181 21 A CA 1.663 53.671 52.037 -0.049 0.000 0.627 21 A CB -0.665 18.331 19.000 -0.007 0.000 0.818 21 A HN 0.526 nan 8.150 nan 0.000 0.445 22 I N -0.631 119.858 120.570 -0.135 0.000 2.142 22 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 22 I C 2.801 178.786 176.117 -0.220 0.000 1.078 22 I CA 1.382 62.544 61.300 -0.231 0.000 1.343 22 I CB -0.476 37.323 38.000 -0.335 0.000 1.046 22 I HN 0.374 nan 8.210 nan 0.000 0.405 23 Q N 0.721 120.422 119.800 -0.165 0.000 2.077 23 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 23 Q C 2.459 178.403 176.000 -0.093 0.000 0.989 23 Q CA 2.042 57.774 55.803 -0.119 0.000 0.853 23 Q CB -0.629 28.061 28.738 -0.080 0.000 0.907 23 Q HN 0.602 nan 8.270 nan 0.000 0.418 24 A N 1.360 124.133 122.820 -0.078 0.000 1.873 24 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 24 A C 2.392 179.937 177.584 -0.065 0.000 1.193 24 A CA 2.500 54.502 52.037 -0.058 0.000 0.629 24 A CB -0.897 18.078 19.000 -0.043 0.000 0.826 24 A HN 0.426 nan 8.150 nan 0.000 0.447 25 A N -0.545 122.226 122.820 -0.082 0.000 1.902 25 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 25 A C 2.196 179.731 177.584 -0.083 0.000 1.181 25 A CA 1.528 53.517 52.037 -0.079 0.000 0.623 25 A CB -0.586 18.359 19.000 -0.091 0.000 0.818 25 A HN 0.496 nan 8.150 nan 0.000 0.443 26 L N -0.909 120.251 121.223 -0.105 0.000 2.056 26 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 26 L C 3.147 179.982 176.870 -0.059 0.000 1.078 26 L CA 1.006 55.797 54.840 -0.082 0.000 0.749 26 L CB -0.769 41.234 42.059 -0.094 0.000 0.901 26 L HN 0.456 nan 8.230 nan 0.000 0.433 27 A N 0.675 123.461 122.820 -0.057 0.000 1.859 27 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 27 A C 2.349 179.904 177.584 -0.049 0.000 1.198 27 A CA 2.320 54.330 52.037 -0.046 0.000 0.629 27 A CB -0.628 18.348 19.000 -0.041 0.000 0.830 27 A HN 0.324 nan 8.150 nan 0.000 0.446 28 R N 0.118 120.588 120.500 -0.051 0.000 2.152 28 R HA 0.011 4.350 4.340 -0.001 0.000 0.232 28 R C 1.967 178.229 176.300 -0.065 0.000 1.117 28 R CA 1.792 57.861 56.100 -0.052 0.000 0.981 28 R CB -0.796 29.477 30.300 -0.045 0.000 0.870 28 R HN 0.425 nan 8.270 nan 0.000 0.451 29 A N 0.216 122.994 122.820 -0.071 0.000 1.929 29 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 29 A C 2.189 179.704 177.584 -0.115 0.000 1.176 29 A CA 1.178 53.159 52.037 -0.094 0.000 0.628 29 A CB -0.518 18.434 19.000 -0.081 0.000 0.816 29 A HN 0.370 nan 8.150 nan 0.000 0.444 30 R N 0.121 120.570 120.500 -0.086 0.000 2.152 30 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 30 R C 1.760 178.003 176.300 -0.094 0.000 1.117 30 R CA 1.559 57.608 56.100 -0.085 0.000 0.981 30 R CB -0.167 30.101 30.300 -0.053 0.000 0.870 30 R HN 0.522 nan 8.270 nan 0.000 0.451 31 K N -0.955 119.394 120.400 -0.084 0.000 2.148 31 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 31 K C 1.561 178.105 176.600 -0.094 0.000 1.050 31 K CA 1.764 58.005 56.287 -0.077 0.000 0.942 31 K CB 0.210 32.673 32.500 -0.061 0.000 0.724 31 K HN 0.328 nan 8.250 nan 0.000 0.446 32 T N -2.460 112.022 114.554 -0.120 0.000 3.043 32 T HA 0.300 4.650 4.350 -0.001 0.000 0.272 32 T C 0.352 174.930 174.700 -0.203 0.000 0.990 32 T CA -0.428 61.592 62.100 -0.133 0.000 0.897 32 T CB 0.157 68.959 68.868 -0.109 0.000 1.111 32 T HN -0.127 nan 8.240 nan 0.000 0.529 33 L N 1.333 122.394 121.223 -0.269 0.000 2.362 33 L HA 0.669 5.009 4.340 -0.001 0.000 0.271 33 L C -0.169 176.482 176.870 -0.364 0.000 1.002 33 L CA -1.223 53.347 54.840 -0.448 0.000 0.818 33 L CB 2.301 43.943 42.059 -0.695 0.000 1.298 33 L HN -0.064 nan 8.230 nan 0.000 0.420 34 R N 1.531 121.803 120.500 -0.379 0.000 2.589 34 R HA 0.501 4.840 4.340 -0.001 0.000 0.293 34 R C -0.813 175.333 176.300 -0.257 0.000 0.963 34 R CA -0.934 54.925 56.100 -0.400 0.000 0.905 34 R CB 1.121 31.073 30.300 -0.580 0.000 1.144 34 R HN 0.657 nan 8.270 nan 0.000 0.459 35 H N 0.500 119.604 119.070 0.056 0.000 2.933 35 H HA -0.138 4.417 4.556 -0.001 0.000 0.301 35 H C -0.624 174.833 175.328 0.216 0.000 1.280 35 H CA 0.130 56.259 56.048 0.136 0.000 1.155 35 H CB -1.795 28.063 29.762 0.160 0.000 1.379 35 H HN 0.483 nan 8.280 nan 0.000 0.419 36 L N 1.186 122.541 121.223 0.220 0.000 2.462 36 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 36 L C 1.312 178.341 176.870 0.266 0.000 1.166 36 L CA 0.484 55.463 54.840 0.231 0.000 0.880 36 L CB 0.482 42.611 42.059 0.115 0.000 1.142 36 L HN 0.167 nan 8.230 nan 0.000 0.473 37 D N 1.934 122.527 120.400 0.321 0.000 2.840 37 D HA 0.086 4.725 4.640 -0.001 0.000 0.277 37 D C -0.112 176.424 176.300 0.393 0.000 1.066 37 D CA 0.617 54.844 54.000 0.378 0.000 0.979 37 D CB 0.403 41.532 40.800 0.549 0.000 1.157 37 D HN 0.555 nan 8.370 nan 0.000 0.466 38 W N 0.877 122.226 121.300 0.082 0.000 3.047 38 W HA 0.587 5.246 4.660 -0.000 0.000 0.341 38 W C -1.704 174.863 176.519 0.079 0.000 1.225 38 W CA -1.300 56.034 57.345 -0.017 0.000 1.150 38 W CB 0.572 29.948 29.460 -0.139 0.000 1.470 38 W HN -0.146 nan 8.180 nan 0.000 0.578 39 F N -0.187 119.788 119.950 0.042 0.000 2.613 39 F HA 0.806 5.333 4.527 -0.001 0.000 0.314 39 F C -1.210 174.646 175.800 0.093 0.000 1.075 39 F CA -1.881 56.067 58.000 -0.086 0.000 0.945 39 F CB 1.976 40.957 39.000 -0.031 0.000 1.310 39 F HN 0.492 nan 8.300 nan 0.000 0.467 40 E N 1.571 121.942 120.200 0.286 0.000 2.246 40 E HA 0.505 4.855 4.350 -0.001 0.000 0.266 40 E C -1.533 175.217 176.600 0.251 0.000 0.880 40 E CA -1.150 55.392 56.400 0.236 0.000 0.762 40 E CB 2.928 32.740 29.700 0.187 0.000 1.180 40 E HN 0.546 nan 8.360 nan 0.000 0.416 41 V N 4.474 124.534 119.914 0.243 0.000 2.488 41 V HA 0.048 4.168 4.120 -0.001 0.000 0.277 41 V C 0.880 177.039 176.094 0.108 0.000 1.046 41 V CA 0.005 62.406 62.300 0.167 0.000 0.986 41 V CB 0.950 32.865 31.823 0.155 0.000 0.989 41 V HN 0.647 nan 8.190 nan 0.000 0.475 42 K N 2.910 123.358 120.400 0.081 0.000 2.287 42 K HA 0.333 4.652 4.320 -0.001 0.000 0.199 42 K C 0.410 177.040 176.600 0.050 0.000 1.061 42 K CA 0.576 56.900 56.287 0.061 0.000 0.976 42 K CB 0.684 33.215 32.500 0.051 0.000 0.898 42 K HN 0.715 nan 8.250 nan 0.000 0.492 43 E N -0.159 120.069 120.200 0.046 0.000 2.408 43 E HA 0.503 4.853 4.350 -0.001 0.000 0.275 43 E C -1.034 175.593 176.600 0.044 0.000 0.935 43 E CA -0.558 55.866 56.400 0.040 0.000 0.775 43 E CB 2.825 32.544 29.700 0.032 0.000 1.277 43 E HN -0.107 nan 8.360 nan 0.000 0.455 44 I N 2.286 122.883 120.570 0.046 0.000 2.500 44 I HA 0.402 4.572 4.170 -0.001 0.000 0.286 44 I C -0.315 175.834 176.117 0.053 0.000 1.063 44 I CA -0.383 60.952 61.300 0.058 0.000 1.062 44 I CB 1.304 39.344 38.000 0.067 0.000 1.223 44 I HN 0.534 nan 8.210 nan 0.000 0.435 45 R N 4.572 125.103 120.500 0.051 0.000 3.270 45 R HA 0.996 5.335 4.340 -0.001 0.000 0.252 45 R C -0.457 175.849 176.300 0.011 0.000 1.331 45 R CA -1.180 54.935 56.100 0.026 0.000 1.028 45 R CB 1.502 31.810 30.300 0.013 0.000 1.450 45 R HN 0.610 nan 8.270 nan 0.000 0.471 46 G N -0.438 108.344 108.800 -0.030 0.000 2.321 46 G HA2 0.332 4.291 3.960 -0.001 0.000 0.298 46 G HA3 0.332 4.291 3.960 -0.001 0.000 0.298 46 G C -1.268 173.577 174.900 -0.092 0.000 1.385 46 G CA -0.388 44.664 45.100 -0.081 0.000 0.856 46 G HN 0.790 nan 8.290 nan 0.000 0.584 47 T N -1.514 112.972 114.554 -0.112 0.000 2.944 47 T HA 0.793 5.143 4.350 -0.001 0.000 0.284 47 T C 0.030 174.663 174.700 -0.112 0.000 1.010 47 T CA -0.706 61.341 62.100 -0.089 0.000 1.025 47 T CB 1.771 70.599 68.868 -0.066 0.000 1.079 47 T HN 0.620 nan 8.240 nan 0.000 0.516 48 I N 0.814 121.336 120.570 -0.080 0.000 2.465 48 I HA 0.629 4.799 4.170 -0.001 0.000 0.291 48 I C 0.676 176.759 176.117 -0.056 0.000 1.014 48 I CA -0.848 60.406 61.300 -0.077 0.000 1.093 48 I CB 1.920 39.884 38.000 -0.060 0.000 1.267 48 I HN 0.948 nan 8.210 nan 0.000 0.431 49 G N 3.399 112.166 108.800 -0.056 0.000 3.175 49 G HA2 0.331 4.290 3.960 -0.001 0.000 0.255 49 G HA3 0.331 4.290 3.960 -0.001 0.000 0.255 49 G C 0.308 175.190 174.900 -0.030 0.000 1.352 49 G CA -0.248 44.829 45.100 -0.038 0.000 1.037 49 G HN 0.604 nan 8.290 nan 0.000 0.556 50 E N -0.417 119.770 120.200 -0.021 0.000 2.204 50 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 50 E C 2.097 178.688 176.600 -0.014 0.000 0.989 50 E CA 1.045 57.435 56.400 -0.016 0.000 0.824 50 E CB 0.088 29.781 29.700 -0.011 0.000 0.756 50 E HN 0.368 nan 8.360 nan 0.000 0.477 51 A N 0.487 123.298 122.820 -0.015 0.000 2.345 51 A HA 0.440 4.759 4.320 -0.001 0.000 0.225 51 A C 1.062 178.637 177.584 -0.015 0.000 1.243 51 A CA 0.754 52.785 52.037 -0.010 0.000 0.875 51 A CB 0.189 19.187 19.000 -0.004 0.000 0.929 51 A HN 0.288 nan 8.150 nan 0.000 0.502 52 G N -1.081 107.702 108.800 -0.028 0.000 2.715 52 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.221 52 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.221 52 G C -0.118 174.734 174.900 -0.080 0.000 1.204 52 G CA -0.363 44.712 45.100 -0.041 0.000 1.063 52 G HN 0.770 nan 8.290 nan 0.000 0.586 53 V N 2.875 122.716 119.914 -0.121 0.000 2.452 53 V HA 0.188 4.307 4.120 -0.001 0.000 0.286 53 V C 1.822 177.798 176.094 -0.198 0.000 0.995 53 V CA 1.913 64.057 62.300 -0.260 0.000 1.116 53 V CB 0.762 32.263 31.823 -0.538 0.000 0.954 53 V HN 0.903 nan 8.190 nan 0.000 0.473 54 K N 4.769 125.067 120.400 -0.169 0.000 1.991 54 K HA -0.007 4.313 4.320 -0.001 0.000 0.208 54 K C 0.708 177.244 176.600 -0.107 0.000 1.038 54 K CA 1.148 57.375 56.287 -0.100 0.000 0.943 54 K CB 0.283 32.738 32.500 -0.074 0.000 0.736 54 K HN 0.906 nan 8.250 nan 0.000 0.440 55 E N -0.962 119.152 120.200 -0.144 0.000 2.314 55 E HA 0.180 4.529 4.350 -0.001 0.000 0.272 55 E C -1.548 174.964 176.600 -0.146 0.000 0.884 55 E CA -0.968 55.382 56.400 -0.083 0.000 0.753 55 E CB 1.016 30.709 29.700 -0.012 0.000 1.213 55 E HN 0.057 nan 8.360 nan 0.000 0.432 56 Y N 1.453 121.746 120.300 -0.011 0.000 2.313 56 Y HA 0.238 4.788 4.550 -0.001 0.000 0.332 56 Y C 0.068 175.959 175.900 -0.015 0.000 1.071 56 Y CA -0.268 57.826 58.100 -0.011 0.000 1.169 56 Y CB 1.673 40.126 38.460 -0.012 0.000 1.192 56 Y HN 0.406 nan 8.280 nan 0.000 0.487 57 Q N 2.718 122.592 119.800 0.123 0.000 2.325 57 Q HA 0.605 4.945 4.340 -0.001 0.000 0.270 57 Q C -1.451 174.586 176.000 0.061 0.000 1.020 57 Q CA -0.941 54.902 55.803 0.066 0.000 0.785 57 Q CB 2.684 31.440 28.738 0.029 0.000 1.259 57 Q HN 0.396 nan 8.270 nan 0.000 0.452 58 V N 3.057 122.993 119.914 0.036 0.000 2.350 58 V HA 0.273 4.392 4.120 -0.001 0.000 0.285 58 V C -0.188 175.911 176.094 0.009 0.000 1.014 58 V CA -0.798 61.516 62.300 0.023 0.000 0.831 58 V CB 1.678 33.499 31.823 -0.003 0.000 1.000 58 V HN 0.561 nan 8.190 nan 0.000 0.433 59 V N 7.188 127.115 119.914 0.021 0.000 2.432 59 V HA 0.530 4.650 4.120 -0.001 0.000 0.271 59 V C -0.120 175.991 176.094 0.029 0.000 1.046 59 V CA -0.242 62.069 62.300 0.019 0.000 0.945 59 V CB 0.855 32.693 31.823 0.024 0.000 0.992 59 V HN 0.753 nan 8.190 nan 0.000 0.471 60 L N 2.743 123.979 121.223 0.022 0.000 2.479 60 L HA 0.793 5.133 4.340 -0.001 0.000 0.255 60 L C -0.707 176.186 176.870 0.038 0.000 1.026 60 L CA -0.954 53.914 54.840 0.048 0.000 0.842 60 L CB 1.918 44.002 42.059 0.040 0.000 1.444 60 L HN 0.497 nan 8.230 nan 0.000 0.409 61 E N 0.580 120.811 120.200 0.052 0.000 2.183 61 E HA 0.697 5.047 4.350 -0.001 0.000 0.271 61 E C -1.332 175.238 176.600 -0.050 0.000 0.919 61 E CA -1.030 55.370 56.400 -0.000 0.000 0.781 61 E CB 2.786 32.481 29.700 -0.007 0.000 1.140 61 E HN 0.465 nan 8.360 nan 0.000 0.402 62 V N 1.998 121.866 119.914 -0.078 0.000 2.417 62 V HA 0.527 4.647 4.120 -0.001 0.000 0.291 62 V C 0.295 176.230 176.094 -0.265 0.000 1.024 62 V CA -0.662 61.571 62.300 -0.113 0.000 0.861 62 V CB 1.719 33.560 31.823 0.029 0.000 0.985 62 V HN 0.772 nan 8.190 nan 0.000 0.436 63 G N 4.236 112.594 108.800 -0.737 0.000 2.415 63 G HA2 0.781 4.740 3.960 -0.001 0.000 0.327 63 G HA3 0.781 4.740 3.960 -0.001 0.000 0.327 63 G C -1.155 173.542 174.900 -0.338 0.000 1.182 63 G CA -0.398 44.067 45.100 -1.058 0.000 0.924 63 G HN 0.653 nan 8.290 nan 0.000 0.470 64 F N -0.206 119.708 119.950 -0.061 0.000 2.626 64 F HA 0.734 5.261 4.527 -0.001 0.000 0.311 64 F C -0.248 175.726 175.800 0.290 0.000 1.088 64 F CA -1.835 56.267 58.000 0.171 0.000 0.949 64 F CB 1.652 40.706 39.000 0.089 0.000 1.322 64 F HN 0.551 nan 8.300 nan 0.000 0.461 65 R N 2.285 123.027 120.500 0.404 0.000 2.390 65 R HA 0.583 4.923 4.340 -0.001 0.000 0.291 65 R C -1.283 175.085 176.300 0.113 0.000 1.070 65 R CA -0.420 55.670 56.100 -0.016 0.000 1.014 65 R CB 0.622 30.831 30.300 -0.152 0.000 1.007 65 R HN 0.896 nan 8.270 nan 0.000 0.466 66 L N 3.447 124.636 121.223 -0.056 0.000 2.357 66 L HA 0.325 4.664 4.340 -0.001 0.000 0.273 66 L C 0.305 177.177 176.870 0.004 0.000 1.080 66 L CA -0.474 54.403 54.840 0.061 0.000 0.803 66 L CB 1.655 43.718 42.059 0.007 0.000 1.174 66 L HN 0.691 nan 8.230 nan 0.000 0.443 67 E N 1.687 121.929 120.200 0.070 0.000 2.280 67 E HA 0.433 4.782 4.350 -0.001 0.000 0.264 67 E C -0.910 175.698 176.600 0.012 0.000 1.064 67 E CA -0.564 55.855 56.400 0.031 0.000 0.900 67 E CB 1.446 31.200 29.700 0.090 0.000 1.123 67 E HN 0.578 nan 8.360 nan 0.000 0.418 68 E N 0.000 120.199 120.200 -0.001 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 68 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440