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 1hoe_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTVSEPAPS cVTLYQSWRY SQADNGcAET VTVKVVYEDD TEGLcYAVAP DATA SEQUENCE GQITTVGDGY IGSHGHARYL ARcL 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 D HA 0.000 nan 4.640 nan 0.000 0.000 1 D C 0.000 176.333 176.300 0.054 0.000 0.000 1 D CA 0.000 54.034 54.000 0.057 0.000 0.000 1 D CB 0.000 40.824 40.800 0.039 0.000 0.000 2 T N 0.769 115.370 114.554 0.078 0.000 2.812 2 T HA 0.323 4.671 4.350 -0.003 0.000 0.282 2 T C 0.472 175.238 174.700 0.111 0.000 0.990 2 T CA -0.474 61.671 62.100 0.074 0.000 0.960 2 T CB 2.097 71.006 68.868 0.069 0.000 0.948 2 T HN 0.096 nan 8.240 nan 0.000 0.438 3 T N 2.950 117.543 114.554 0.065 0.000 3.316 3 T HA 0.246 4.594 4.350 -0.003 0.000 0.253 3 T C 1.245 175.984 174.700 0.065 0.000 0.995 3 T CA -0.283 61.851 62.100 0.056 0.000 1.031 3 T CB -0.536 68.269 68.868 -0.105 0.000 1.125 3 T HN 0.365 nan 8.240 nan 0.000 0.539 4 V N 0.819 120.788 119.914 0.092 0.000 2.719 4 V HA 0.091 4.209 4.120 -0.003 0.000 0.252 4 V C 1.347 177.494 176.094 0.088 0.000 1.065 4 V CA 0.869 63.210 62.300 0.069 0.000 1.086 4 V CB -0.006 31.849 31.823 0.054 0.000 0.700 4 V HN 0.540 nan 8.190 nan 0.000 0.467 5 S N 0.337 116.126 115.700 0.149 0.000 2.499 5 S HA 0.241 4.709 4.470 -0.003 0.000 0.279 5 S C 0.033 174.757 174.600 0.208 0.000 1.219 5 S CA -0.374 57.912 58.200 0.144 0.000 1.062 5 S CB 1.147 64.407 63.200 0.100 0.000 0.978 5 S HN 0.555 nan 8.310 nan 0.000 0.489 6 E N 3.987 124.263 120.200 0.127 0.000 2.415 6 E HA 0.075 4.424 4.350 -0.003 0.000 0.260 6 E C -2.249 174.454 176.600 0.171 0.000 1.016 6 E CA -1.654 54.811 56.400 0.107 0.000 0.924 6 E CB 0.318 30.055 29.700 0.060 0.000 0.961 6 E HN 0.187 nan 8.360 nan 0.000 0.459 7 P HA -0.015 nan 4.420 nan 0.000 0.268 7 P C -0.995 176.385 177.300 0.134 0.000 1.208 7 P CA -0.050 63.186 63.100 0.227 0.000 0.777 7 P CB 0.805 32.538 31.700 0.056 0.000 0.875 8 A N 4.238 127.139 122.820 0.135 0.000 2.332 8 A HA 0.492 4.810 4.320 -0.003 0.000 0.258 8 A C -2.031 175.588 177.584 0.058 0.000 1.087 8 A CA -1.286 50.796 52.037 0.075 0.000 0.802 8 A CB -1.390 17.647 19.000 0.060 0.000 1.042 8 A HN 0.423 nan 8.150 nan 0.000 0.489 9 P HA 0.119 nan 4.420 nan 0.000 0.265 9 P C 0.647 177.964 177.300 0.029 0.000 1.193 9 P CA 0.108 63.225 63.100 0.028 0.000 0.765 9 P CB 0.633 32.346 31.700 0.021 0.000 0.823 10 S N 1.625 117.339 115.700 0.024 0.000 2.420 10 S HA -0.170 4.298 4.470 -0.003 0.000 0.237 10 S C 1.506 176.119 174.600 0.022 0.000 1.023 10 S CA 1.646 59.860 58.200 0.023 0.000 0.991 10 S CB -0.920 62.289 63.200 0.015 0.000 0.792 10 S HN 0.732 nan 8.310 nan 0.000 0.488 11 c N 0.588 119.199 118.600 0.018 0.000 2.539 11 c HA 0.346 4.914 4.570 -0.003 0.000 0.271 11 c C 0.755 174.855 174.090 0.017 0.000 1.412 11 c CA -1.044 55.294 56.329 0.015 0.000 1.729 11 c CB -1.793 40.724 42.510 0.011 0.000 1.739 11 c HN 0.165 nan 8.230 nan 0.000 0.570 12 V N 2.996 122.924 119.914 0.022 0.000 2.350 12 V HA 0.428 4.546 4.120 -0.003 0.000 0.276 12 V C 0.600 176.713 176.094 0.032 0.000 1.028 12 V CA 0.287 62.601 62.300 0.023 0.000 0.860 12 V CB 1.003 32.841 31.823 0.025 0.000 0.990 12 V HN 0.617 nan 8.190 nan 0.000 0.453 13 T N 3.149 117.722 114.554 0.032 0.000 2.929 13 T HA 0.742 5.090 4.350 -0.003 0.000 0.284 13 T C -0.670 174.065 174.700 0.059 0.000 1.014 13 T CA -0.696 61.433 62.100 0.048 0.000 1.051 13 T CB 1.855 70.752 68.868 0.048 0.000 1.028 13 T HN 0.412 nan 8.240 nan 0.000 0.485 14 L N 2.906 124.175 121.223 0.076 0.000 2.296 14 L HA 0.663 5.001 4.340 -0.003 0.000 0.286 14 L C -1.391 175.567 176.870 0.147 0.000 1.023 14 L CA -0.951 53.937 54.840 0.080 0.000 0.812 14 L CB 1.032 43.123 42.059 0.052 0.000 1.223 14 L HN 0.813 nan 8.230 nan 0.000 0.421 15 Y N 4.364 124.677 120.300 0.022 0.000 2.376 15 Y HA 0.589 5.136 4.550 -0.004 0.000 0.340 15 Y C -0.993 174.945 175.900 0.062 0.000 0.965 15 Y CA -0.449 57.679 58.100 0.047 0.000 1.078 15 Y CB 1.348 39.828 38.460 0.034 0.000 1.193 15 Y HN 0.758 nan 8.280 nan 0.000 0.452 16 Q N 4.801 124.256 119.800 -0.575 0.000 2.292 16 Q HA 0.529 4.868 4.340 -0.003 0.000 0.270 16 Q C -1.203 174.457 176.000 -0.566 0.000 1.024 16 Q CA -0.616 54.916 55.803 -0.452 0.000 0.768 16 Q CB 1.593 30.291 28.738 -0.067 0.000 1.250 16 Q HN 0.903 nan 8.270 nan 0.000 0.447 17 S N 2.597 117.939 115.700 -0.597 0.000 2.748 17 S HA 0.385 4.853 4.470 -0.003 0.000 0.299 17 S C 1.040 175.147 174.600 -0.821 0.000 1.119 17 S CA -0.700 57.234 58.200 -0.444 0.000 0.997 17 S CB 0.132 63.133 63.200 -0.332 0.000 1.223 17 S HN 0.909 nan 8.310 nan 0.000 0.541 18 W N 1.459 122.145 121.300 -1.022 0.000 2.374 18 W HA -0.057 4.602 4.660 -0.001 0.000 0.288 18 W C 1.530 177.607 176.519 -0.736 0.000 1.218 18 W CA 1.279 57.824 57.345 -1.334 0.000 1.245 18 W CB -0.703 28.318 29.460 -0.732 0.000 1.126 18 W HN 0.892 nan 8.180 nan 0.000 0.545 19 R N -0.885 118.690 120.500 -1.542 0.000 2.279 19 R HA 0.213 4.551 4.340 -0.003 0.000 0.195 19 R C -0.191 175.552 176.300 -0.927 0.000 0.905 19 R CA 0.065 55.219 56.100 -1.575 0.000 1.044 19 R CB -0.651 28.170 30.300 -2.465 0.000 1.056 19 R HN 0.116 nan 8.270 nan 0.000 0.535 20 Y N 0.347 120.357 120.300 -0.484 0.000 2.524 20 Y HA 0.525 5.073 4.550 -0.002 0.000 0.344 20 Y C -0.325 175.443 175.900 -0.220 0.000 1.012 20 Y CA -1.552 56.386 58.100 -0.270 0.000 1.068 20 Y CB 2.489 40.853 38.460 -0.160 0.000 1.249 20 Y HN -0.185 nan 8.280 nan 0.000 0.468 21 S N 2.156 117.880 115.700 0.039 0.000 2.456 21 S HA 0.380 4.848 4.470 -0.003 0.000 0.316 21 S C -0.855 173.741 174.600 -0.006 0.000 1.089 21 S CA -0.846 57.351 58.200 -0.006 0.000 1.101 21 S CB 0.718 63.905 63.200 -0.022 0.000 0.995 21 S HN 0.496 nan 8.310 nan 0.000 0.468 22 Q N 1.520 121.351 119.800 0.052 0.000 2.342 22 Q HA 0.718 5.056 4.340 -0.003 0.000 0.267 22 Q C -0.903 175.112 176.000 0.026 0.000 1.038 22 Q CA -0.882 54.943 55.803 0.036 0.000 0.832 22 Q CB 2.165 30.980 28.738 0.128 0.000 1.323 22 Q HN 0.689 nan 8.270 nan 0.000 0.448 23 A N 1.820 124.620 122.820 -0.033 0.000 2.303 23 A HA 0.429 4.747 4.320 -0.003 0.000 0.320 23 A C -1.218 176.357 177.584 -0.016 0.000 1.192 23 A CA -0.500 51.525 52.037 -0.019 0.000 0.821 23 A CB 0.801 19.778 19.000 -0.038 0.000 1.188 23 A HN 0.663 nan 8.150 nan 0.000 0.492 24 D N 1.709 122.110 120.400 0.001 0.000 2.440 24 D HA 0.266 4.904 4.640 -0.003 0.000 0.239 24 D C -0.626 175.673 176.300 -0.002 0.000 1.084 24 D CA -0.172 53.823 54.000 -0.008 0.000 0.843 24 D CB 0.751 41.545 40.800 -0.010 0.000 1.097 24 D HN 0.388 nan 8.370 nan 0.000 0.531 25 N N 2.444 121.140 118.700 -0.006 0.000 2.439 25 N HA 0.339 5.078 4.740 -0.003 0.000 0.243 25 N C 0.577 176.086 175.510 -0.002 0.000 1.088 25 N CA -0.310 52.740 53.050 -0.000 0.000 0.940 25 N CB 1.078 39.566 38.487 0.001 0.000 1.180 25 N HN 0.462 nan 8.380 nan 0.000 0.505 26 G N 1.912 110.713 108.800 0.002 0.000 3.434 26 G HA2 0.116 4.075 3.960 -0.003 0.000 0.258 26 G HA3 0.116 4.075 3.960 -0.003 0.000 0.258 26 G C 0.232 175.133 174.900 0.003 0.000 1.128 26 G CA -0.174 44.926 45.100 0.000 0.000 0.792 26 G HN 0.570 nan 8.290 nan 0.000 0.539 27 c N -0.807 117.796 118.600 0.004 0.000 2.345 27 c HA 0.650 5.218 4.570 -0.003 0.000 0.369 27 c C 2.057 176.148 174.090 0.003 0.000 1.273 27 c CA 0.172 56.504 56.329 0.005 0.000 2.310 27 c CB 1.417 43.932 42.510 0.008 0.000 2.219 27 c HN 0.403 nan 8.230 nan 0.000 0.587 28 A N -0.108 122.714 122.820 0.003 0.000 2.218 28 A HA 0.119 4.437 4.320 -0.003 0.000 0.209 28 A C 0.774 178.359 177.584 0.003 0.000 1.168 28 A CA 0.689 52.728 52.037 0.002 0.000 0.804 28 A CB -0.219 18.782 19.000 0.002 0.000 0.834 28 A HN 0.911 nan 8.150 nan 0.000 0.482 29 E N -0.841 119.361 120.200 0.004 0.000 2.359 29 E HA 0.363 4.711 4.350 -0.003 0.000 0.266 29 E C -1.285 175.318 176.600 0.006 0.000 0.920 29 E CA -0.722 55.680 56.400 0.005 0.000 0.788 29 E CB 0.380 30.083 29.700 0.005 0.000 1.279 29 E HN -0.077 nan 8.360 nan 0.000 0.438 30 T N 1.059 115.616 114.554 0.006 0.000 2.888 30 T HA 0.287 4.635 4.350 -0.003 0.000 0.301 30 T C 0.344 175.051 174.700 0.012 0.000 1.001 30 T CA -0.347 61.758 62.100 0.009 0.000 1.147 30 T CB 0.250 69.123 68.868 0.009 0.000 0.931 30 T HN 0.420 nan 8.240 nan 0.000 0.541 31 V N 1.465 121.388 119.914 0.015 0.000 2.732 31 V HA 0.767 4.885 4.120 -0.003 0.000 0.310 31 V C 0.030 176.139 176.094 0.025 0.000 1.053 31 V CA -0.839 61.472 62.300 0.019 0.000 0.957 31 V CB 1.919 33.754 31.823 0.020 0.000 1.018 31 V HN 0.766 nan 8.190 nan 0.000 0.452 32 T N 3.749 118.317 114.554 0.024 0.000 2.821 32 T HA 0.624 4.972 4.350 -0.003 0.000 0.307 32 T C -0.177 174.542 174.700 0.032 0.000 1.034 32 T CA -0.251 61.866 62.100 0.029 0.000 0.953 32 T CB 0.813 69.688 68.868 0.012 0.000 0.968 32 T HN 1.239 nan 8.240 nan 0.000 0.462 33 V N 1.405 121.352 119.914 0.055 0.000 3.019 33 V HA 0.915 5.033 4.120 -0.003 0.000 0.317 33 V C -0.820 175.312 176.094 0.064 0.000 1.094 33 V CA -1.305 61.020 62.300 0.041 0.000 1.000 33 V CB 2.049 33.888 31.823 0.026 0.000 1.060 33 V HN 0.871 nan 8.190 nan 0.000 0.443 34 K N 1.345 121.745 120.400 -0.000 0.000 2.502 34 K HA 0.792 5.111 4.320 -0.003 0.000 0.257 34 K C -1.618 174.892 176.600 -0.149 0.000 0.938 34 K CA -0.895 55.381 56.287 -0.019 0.000 0.819 34 K CB 2.279 34.760 32.500 -0.032 0.000 1.333 34 K HN 0.506 nan 8.250 nan 0.000 0.434 35 V N 2.048 121.837 119.914 -0.208 0.000 2.583 35 V HA 0.168 4.286 4.120 -0.003 0.000 0.287 35 V C -0.270 175.510 176.094 -0.524 0.000 1.051 35 V CA -0.673 61.374 62.300 -0.422 0.000 1.010 35 V CB 1.323 32.788 31.823 -0.595 0.000 0.988 35 V HN 0.544 nan 8.190 nan 0.000 0.478 36 V N 5.863 125.423 119.914 -0.590 0.000 2.347 36 V HA 0.391 4.509 4.120 -0.003 0.000 0.280 36 V C -0.460 175.421 176.094 -0.355 0.000 1.021 36 V CA -0.683 61.329 62.300 -0.480 0.000 0.847 36 V CB 0.639 32.056 31.823 -0.677 0.000 0.990 36 V HN 0.691 nan 8.190 nan 0.000 0.444 37 Y N 1.578 121.835 120.300 -0.072 0.000 2.334 37 Y HA 0.244 4.792 4.550 -0.003 0.000 0.325 37 Y C 1.723 177.655 175.900 0.054 0.000 1.308 37 Y CA -0.335 57.772 58.100 0.012 0.000 1.389 37 Y CB 0.697 39.172 38.460 0.026 0.000 1.328 37 Y HN 0.503 nan 8.280 nan 0.000 0.532 38 E N 0.932 121.313 120.200 0.302 0.000 2.097 38 E HA -0.219 4.129 4.350 -0.003 0.000 0.196 38 E C 1.059 177.759 176.600 0.166 0.000 1.000 38 E CA 1.739 58.263 56.400 0.206 0.000 0.804 38 E CB -0.400 29.422 29.700 0.204 0.000 0.740 38 E HN 0.749 nan 8.360 nan 0.000 0.454 39 D N 0.408 120.918 120.400 0.184 0.000 2.332 39 D HA -0.082 4.556 4.640 -0.003 0.000 0.244 39 D C -0.414 175.952 176.300 0.111 0.000 1.136 39 D CA 0.541 54.624 54.000 0.137 0.000 0.884 39 D CB -0.988 39.901 40.800 0.149 0.000 0.906 39 D HN 0.101 nan 8.370 nan 0.000 0.520 40 D N -0.956 119.514 120.400 0.116 0.000 2.782 40 D HA -0.271 4.367 4.640 -0.003 0.000 0.230 40 D C -0.069 176.268 176.300 0.061 0.000 1.165 40 D CA 1.337 55.391 54.000 0.089 0.000 0.664 40 D CB -2.279 38.570 40.800 0.081 0.000 1.056 40 D HN 0.513 nan 8.370 nan 0.000 0.423 41 T N -3.609 110.985 114.554 0.067 0.000 2.874 41 T HA 0.549 4.897 4.350 -0.003 0.000 0.281 41 T C 0.137 174.866 174.700 0.049 0.000 0.994 41 T CA -0.815 61.288 62.100 0.005 0.000 1.015 41 T CB 2.105 70.875 68.868 -0.163 0.000 1.028 41 T HN 0.222 nan 8.240 nan 0.000 0.523 42 E N -0.574 119.626 120.200 -0.001 0.000 2.312 42 E HA 0.579 4.928 4.350 -0.003 0.000 0.267 42 E C 0.229 176.846 176.600 0.028 0.000 0.894 42 E CA -1.273 55.112 56.400 -0.026 0.000 0.773 42 E CB 1.967 31.626 29.700 -0.069 0.000 1.241 42 E HN 0.886 nan 8.360 nan 0.000 0.432 43 G N 0.813 109.627 108.800 0.023 0.000 2.525 43 G HA2 0.418 4.376 3.960 -0.003 0.000 0.287 43 G HA3 0.418 4.376 3.960 -0.003 0.000 0.287 43 G C -0.111 174.828 174.900 0.065 0.000 1.350 43 G CA -0.653 44.516 45.100 0.114 0.000 1.039 43 G HN 0.305 nan 8.290 nan 0.000 0.513 44 L N -1.162 120.121 121.223 0.100 0.000 2.476 44 L HA 0.214 4.553 4.340 -0.003 0.000 0.255 44 L C 0.120 176.940 176.870 -0.083 0.000 1.218 44 L CA -0.545 54.267 54.840 -0.046 0.000 0.819 44 L CB 0.672 42.621 42.059 -0.183 0.000 1.119 44 L HN 0.311 nan 8.230 nan 0.000 0.485 45 c N 0.561 119.035 118.600 -0.209 0.000 2.350 45 c HA 0.498 5.067 4.570 -0.003 0.000 0.348 45 c C -0.336 173.549 174.090 -0.340 0.000 1.260 45 c CA -0.552 55.690 56.329 -0.144 0.000 1.966 45 c CB -0.290 42.164 42.510 -0.094 0.000 2.380 45 c HN 0.361 nan 8.230 nan 0.000 0.535 46 Y N 0.854 121.140 120.300 -0.024 0.000 2.409 46 Y HA 0.569 5.118 4.550 -0.002 0.000 0.343 46 Y C 0.390 176.279 175.900 -0.019 0.000 0.973 46 Y CA -0.543 57.545 58.100 -0.020 0.000 1.064 46 Y CB 1.189 39.636 38.460 -0.022 0.000 1.207 46 Y HN 0.771 nan 8.280 nan 0.000 0.452 47 A N 2.628 125.508 122.820 0.099 0.000 2.309 47 A HA 0.646 4.964 4.320 -0.003 0.000 0.290 47 A C -1.013 176.614 177.584 0.070 0.000 1.206 47 A CA -0.515 51.560 52.037 0.064 0.000 0.850 47 A CB 0.038 19.055 19.000 0.028 0.000 1.118 47 A HN 0.533 nan 8.150 nan 0.000 0.523 48 V N 3.195 123.139 119.914 0.050 0.000 2.326 48 V HA 0.508 4.626 4.120 -0.003 0.000 0.281 48 V C 0.802 176.905 176.094 0.015 0.000 1.015 48 V CA -0.423 61.894 62.300 0.029 0.000 0.823 48 V CB 0.746 32.580 31.823 0.019 0.000 1.009 48 V HN 1.126 nan 8.190 nan 0.000 0.436 49 A N 8.143 130.969 122.820 0.009 0.000 2.445 49 A HA 0.581 4.899 4.320 -0.003 0.000 0.242 49 A C -2.249 175.335 177.584 -0.001 0.000 1.075 49 A CA -0.994 51.045 52.037 0.004 0.000 0.777 49 A CB -0.191 18.809 19.000 0.000 0.000 1.013 49 A HN 0.614 nan 8.150 nan 0.000 0.493 50 P HA 0.220 nan 4.420 nan 0.000 0.265 50 P C 0.884 178.180 177.300 -0.007 0.000 1.193 50 P CA 1.642 64.740 63.100 -0.003 0.000 0.765 50 P CB 0.528 32.227 31.700 -0.001 0.000 0.823 51 G N 0.968 109.763 108.800 -0.009 0.000 2.148 51 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.254 51 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.254 51 G C 0.042 174.930 174.900 -0.020 0.000 0.981 51 G CA 0.019 45.111 45.100 -0.014 0.000 0.670 51 G HN 0.614 nan 8.290 nan 0.000 0.528 52 Q N -0.479 119.309 119.800 -0.020 0.000 2.337 52 Q HA 0.771 5.109 4.340 -0.003 0.000 0.266 52 Q C -0.254 175.725 176.000 -0.035 0.000 1.023 52 Q CA -0.745 55.041 55.803 -0.028 0.000 0.829 52 Q CB 1.666 30.390 28.738 -0.022 0.000 1.306 52 Q HN 0.483 nan 8.270 nan 0.000 0.449 53 I N 2.147 122.687 120.570 -0.051 0.000 2.339 53 I HA 0.550 4.718 4.170 -0.003 0.000 0.290 53 I C -1.212 174.854 176.117 -0.086 0.000 0.994 53 I CA -0.028 61.233 61.300 -0.065 0.000 1.191 53 I CB 1.266 39.219 38.000 -0.078 0.000 1.343 53 I HN 0.519 nan 8.210 nan 0.000 0.458 54 T N 4.212 118.709 114.554 -0.094 0.000 2.893 54 T HA 0.302 4.650 4.350 -0.003 0.000 0.293 54 T C -0.414 174.173 174.700 -0.188 0.000 1.027 54 T CA -0.445 61.574 62.100 -0.133 0.000 0.988 54 T CB 1.642 70.443 68.868 -0.111 0.000 1.043 54 T HN 0.487 nan 8.240 nan 0.000 0.461 55 T N 2.632 117.040 114.554 -0.244 0.000 2.779 55 T HA 0.298 4.646 4.350 -0.003 0.000 0.296 55 T C 1.414 175.844 174.700 -0.450 0.000 0.938 55 T CA -0.332 61.605 62.100 -0.272 0.000 1.119 55 T CB 0.303 69.009 68.868 -0.271 0.000 0.891 55 T HN 0.591 nan 8.240 nan 0.000 0.526 56 V N 0.723 120.368 119.914 -0.449 0.000 3.432 56 V HA 0.698 4.816 4.120 -0.003 0.000 0.298 56 V C 0.698 176.576 176.094 -0.361 0.000 1.464 56 V CA 0.232 62.052 62.300 -0.801 0.000 1.046 56 V CB -0.142 31.378 31.823 -0.504 0.000 0.887 56 V HN 0.909 nan 8.190 nan 0.000 0.441 57 G N -0.755 107.956 108.800 -0.149 0.000 2.554 57 G HA2 0.457 4.415 3.960 -0.003 0.000 0.306 57 G HA3 0.457 4.415 3.960 -0.003 0.000 0.306 57 G C -2.124 172.839 174.900 0.105 0.000 1.320 57 G CA -0.559 44.581 45.100 0.067 0.000 0.800 57 G HN 0.038 nan 8.290 nan 0.000 0.481 58 D N -0.050 120.481 120.400 0.219 0.000 2.339 58 D HA 0.477 5.115 4.640 -0.003 0.000 0.245 58 D C 0.953 177.286 176.300 0.055 0.000 1.115 58 D CA 0.476 54.538 54.000 0.105 0.000 0.917 58 D CB 1.345 42.187 40.800 0.070 0.000 1.192 58 D HN 0.568 nan 8.370 nan 0.000 0.428 59 G N -0.249 108.480 108.800 -0.118 0.000 2.580 59 G HA2 0.181 4.139 3.960 -0.003 0.000 0.278 59 G HA3 0.181 4.139 3.960 -0.003 0.000 0.278 59 G C 0.319 175.115 174.900 -0.172 0.000 1.212 59 G CA -0.472 44.472 45.100 -0.260 0.000 0.939 59 G HN 0.570 nan 8.290 nan 0.000 0.513 60 Y N -0.914 119.285 120.300 -0.167 0.000 2.632 60 Y HA 0.254 4.802 4.550 -0.003 0.000 0.301 60 Y C 1.894 177.687 175.900 -0.179 0.000 1.172 60 Y CA -0.402 57.511 58.100 -0.311 0.000 1.328 60 Y CB -0.466 37.508 38.460 -0.810 0.000 1.016 60 Y HN 0.298 nan 8.280 nan 0.000 0.529 61 I N 0.630 121.193 120.570 -0.010 0.000 2.928 61 I HA 0.102 4.271 4.170 -0.003 0.000 0.266 61 I C 1.625 177.753 176.117 0.019 0.000 1.234 61 I CA 0.286 61.634 61.300 0.080 0.000 1.483 61 I CB -0.426 37.688 38.000 0.189 0.000 1.097 61 I HN 0.397 nan 8.210 nan 0.000 0.455 62 G N -0.146 108.632 108.800 -0.036 0.000 2.569 62 G HA2 0.072 4.030 3.960 -0.003 0.000 0.249 62 G HA3 0.072 4.030 3.960 -0.003 0.000 0.249 62 G C 1.010 175.825 174.900 -0.141 0.000 1.216 62 G CA 0.256 45.292 45.100 -0.106 0.000 0.845 62 G HN 0.387 nan 8.290 nan 0.000 0.568 63 S N -0.463 115.087 115.700 -0.251 0.000 2.515 63 S HA -0.100 4.369 4.470 -0.003 0.000 0.231 63 S C 1.486 175.909 174.600 -0.296 0.000 0.987 63 S CA 0.887 58.930 58.200 -0.262 0.000 0.936 63 S CB -0.264 62.756 63.200 -0.300 0.000 0.766 63 S HN 0.642 nan 8.310 nan 0.000 0.528 64 H N 1.684 120.613 119.070 -0.234 0.000 2.548 64 H HA 0.324 4.878 4.556 -0.003 0.000 0.268 64 H C 1.869 177.111 175.328 -0.144 0.000 0.975 64 H CA 0.375 56.220 56.048 -0.338 0.000 1.195 64 H CB -0.548 28.625 29.762 -0.981 0.000 1.397 64 H HN 0.609 nan 8.280 nan 0.000 0.572 65 G N 0.661 109.469 108.800 0.014 0.000 2.525 65 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.248 65 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.248 65 G C -0.371 174.641 174.900 0.186 0.000 1.238 65 G CA -0.244 44.930 45.100 0.123 0.000 0.926 65 G HN 0.507 nan 8.290 nan 0.000 0.574 66 H N 1.000 120.203 119.070 0.221 0.000 2.683 66 H HA 0.476 5.030 4.556 -0.003 0.000 0.339 66 H C 0.968 176.442 175.328 0.244 0.000 1.081 66 H CA 0.353 56.531 56.048 0.216 0.000 1.432 66 H CB 1.069 30.888 29.762 0.095 0.000 1.462 66 H HN 0.925 nan 8.280 nan 0.000 0.557 67 A N 4.262 127.251 122.820 0.281 0.000 2.362 67 A HA 0.116 4.434 4.320 -0.003 0.000 0.276 67 A C 1.395 179.028 177.584 0.083 0.000 1.153 67 A CA -0.479 51.597 52.037 0.066 0.000 0.813 67 A CB 0.373 19.335 19.000 -0.065 0.000 1.081 67 A HN 0.807 nan 8.150 nan 0.000 0.507 68 R N 0.775 121.311 120.500 0.060 0.000 2.052 68 R HA 0.051 4.389 4.340 -0.003 0.000 0.226 68 R C -0.117 176.309 176.300 0.209 0.000 1.145 68 R CA 1.743 57.934 56.100 0.151 0.000 0.952 68 R CB -0.182 30.257 30.300 0.232 0.000 0.847 68 R HN 0.921 nan 8.270 nan 0.000 0.431 69 Y N -2.783 117.494 120.300 -0.038 0.000 2.725 69 Y HA 0.464 5.012 4.550 -0.003 0.000 0.333 69 Y C -1.463 174.402 175.900 -0.059 0.000 1.242 69 Y CA -1.547 56.533 58.100 -0.033 0.000 1.059 69 Y CB 0.647 39.097 38.460 -0.017 0.000 1.306 69 Y HN -0.234 nan 8.280 nan 0.000 0.454 70 L N 2.722 123.934 121.223 -0.017 0.000 2.275 70 L HA 0.817 5.156 4.340 -0.003 0.000 0.288 70 L C 0.275 177.110 176.870 -0.058 0.000 1.046 70 L CA -0.860 53.911 54.840 -0.114 0.000 0.805 70 L CB 1.326 43.374 42.059 -0.019 0.000 1.193 70 L HN 0.902 nan 8.230 nan 0.000 0.426 71 A N 4.364 127.064 122.820 -0.201 0.000 2.279 71 A HA 0.554 4.872 4.320 -0.003 0.000 0.303 71 A C -0.082 177.504 177.584 0.004 0.000 1.108 71 A CA -0.597 51.416 52.037 -0.040 0.000 0.830 71 A CB 0.685 19.609 19.000 -0.127 0.000 1.106 71 A HN 0.772 nan 8.150 nan 0.000 0.493 72 R N 0.010 120.535 120.500 0.042 0.000 2.438 72 R HA 0.350 4.688 4.340 -0.003 0.000 0.287 72 R C -1.126 175.182 176.300 0.013 0.000 1.077 72 R CA -0.138 55.979 56.100 0.028 0.000 1.034 72 R CB 0.211 30.534 30.300 0.039 0.000 0.993 72 R HN 0.757 nan 8.270 nan 0.000 0.459 73 c N 5.806 124.410 118.600 0.007 0.000 2.319 73 c HA 0.510 5.078 4.570 -0.003 0.000 0.335 73 c C 0.094 174.185 174.090 0.001 0.000 1.274 73 c CA -0.681 55.647 56.329 -0.002 0.000 1.806 73 c CB -0.071 42.433 42.510 -0.011 0.000 2.329 73 c HN 0.700 nan 8.230 nan 0.000 0.524 74 L N 0.000 121.223 121.223 0.000 0.000 0.000 74 L HA 0.000 4.338 4.340 -0.003 0.000 0.000 74 L CA 0.000 54.841 54.840 0.001 0.000 0.000 74 L CB 0.000 42.062 42.059 0.006 0.000 0.000 74 L HN 0.000 nan 8.230 nan 0.000 0.000