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 1fr3_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.295 121.695 120.400 -0.000 0.000 2.258 2 K HA 0.682 5.002 4.320 -0.000 0.000 0.264 2 K C -1.046 175.553 176.600 -0.002 0.000 1.007 2 K CA -0.103 56.184 56.287 -0.001 0.000 0.941 2 K CB 0.951 33.451 32.500 -0.001 0.000 0.966 2 K HN 0.521 nan 8.250 nan 0.000 0.480 3 I N 1.224 121.792 120.570 -0.003 0.000 2.465 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.291 3 I C 1.311 177.425 176.117 -0.006 0.000 1.014 3 I CA -0.306 60.991 61.300 -0.005 0.000 1.093 3 I CB 2.096 40.093 38.000 -0.006 0.000 1.267 3 I HN 0.744 nan 8.210 nan 0.000 0.431 4 S N 3.633 119.329 115.700 -0.006 0.000 2.382 4 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 4 S C 1.313 175.908 174.600 -0.009 0.000 1.027 4 S CA 0.468 58.664 58.200 -0.006 0.000 0.991 4 S CB -0.573 62.624 63.200 -0.006 0.000 0.823 4 S HN 0.820 nan 8.310 nan 0.000 0.469 5 G N 1.957 110.751 108.800 -0.010 0.000 2.138 5 G HA2 0.124 4.084 3.960 -0.000 0.000 0.256 5 G HA3 0.124 4.084 3.960 -0.000 0.000 0.256 5 G C 0.754 175.644 174.900 -0.016 0.000 1.141 5 G CA -0.487 44.605 45.100 -0.014 0.000 0.967 5 G HN 0.252 nan 8.290 nan 0.000 0.435 6 R N 1.978 122.468 120.500 -0.017 0.000 2.148 6 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 6 R C 0.419 176.704 176.300 -0.025 0.000 1.088 6 R CA 0.409 56.499 56.100 -0.017 0.000 0.985 6 R CB -0.059 30.232 30.300 -0.015 0.000 0.880 6 R HN 0.532 nan 8.270 nan 0.000 0.451 7 N N 2.136 120.816 118.700 -0.034 0.000 2.439 7 N HA 0.113 4.852 4.740 -0.000 0.000 0.249 7 N C -0.798 174.675 175.510 -0.062 0.000 1.003 7 N CA -0.078 52.941 53.050 -0.052 0.000 0.942 7 N CB 1.430 39.879 38.487 -0.062 0.000 1.115 7 N HN -0.218 nan 8.380 nan 0.000 0.505 8 K N 2.224 122.587 120.400 -0.062 0.000 2.394 8 K HA 0.476 4.796 4.320 -0.000 0.000 0.260 8 K C -0.596 175.945 176.600 -0.098 0.000 0.967 8 K CA -0.200 56.052 56.287 -0.058 0.000 0.855 8 K CB 1.513 33.999 32.500 -0.023 0.000 1.101 8 K HN 0.343 nan 8.250 nan 0.000 0.433 9 L N 2.841 123.974 121.223 -0.150 0.000 2.316 9 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 9 L C -0.159 176.699 176.870 -0.022 0.000 1.006 9 L CA -0.667 53.988 54.840 -0.308 0.000 0.836 9 L CB 1.492 43.170 42.059 -0.634 0.000 1.221 9 L HN 0.467 nan 8.230 nan 0.000 0.418 10 E N 3.397 123.736 120.200 0.232 0.000 2.029 10 E HA 0.454 4.804 4.350 -0.000 0.000 0.276 10 E C -0.223 176.574 176.600 0.328 0.000 1.163 10 E CA -0.193 56.344 56.400 0.228 0.000 0.909 10 E CB 1.138 30.938 29.700 0.167 0.000 1.046 10 E HN 0.691 nan 8.360 nan 0.000 0.406 11 A N 3.021 125.973 122.820 0.219 0.000 2.437 11 A HA 0.736 5.056 4.320 -0.000 0.000 0.288 11 A C -0.386 177.254 177.584 0.094 0.000 1.201 11 A CA -0.645 51.514 52.037 0.203 0.000 0.795 11 A CB 1.878 21.005 19.000 0.212 0.000 1.359 11 A HN 0.388 nan 8.150 nan 0.000 0.435 12 T N 0.611 115.206 114.554 0.069 0.000 2.824 12 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 12 T C -0.511 174.210 174.700 0.035 0.000 0.993 12 T CA -0.325 61.798 62.100 0.039 0.000 0.967 12 T CB 1.301 70.182 68.868 0.022 0.000 0.960 12 T HN 0.519 nan 8.240 nan 0.000 0.441 13 V N 4.692 124.621 119.914 0.026 0.000 2.585 13 V HA 0.141 4.261 4.120 -0.000 0.000 0.296 13 V C 1.100 177.204 176.094 0.017 0.000 1.035 13 V CA 0.147 62.459 62.300 0.021 0.000 1.084 13 V CB 0.662 32.495 31.823 0.016 0.000 0.953 13 V HN 0.783 nan 8.190 nan 0.000 0.483 14 K N 2.761 123.170 120.400 0.016 0.000 2.350 14 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 14 K C 0.483 177.089 176.600 0.010 0.000 1.084 14 K CA 0.342 56.636 56.287 0.013 0.000 0.967 14 K CB 0.947 33.455 32.500 0.014 0.000 0.950 14 K HN 0.815 nan 8.250 nan 0.000 0.512 15 E N -0.047 120.159 120.200 0.010 0.000 2.375 15 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 15 E C -1.578 175.026 176.600 0.008 0.000 0.972 15 E CA -0.427 55.978 56.400 0.008 0.000 0.782 15 E CB 1.794 31.498 29.700 0.007 0.000 1.229 15 E HN -0.087 nan 8.360 nan 0.000 0.439 16 I N 2.972 123.546 120.570 0.006 0.000 2.499 16 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 16 I C -1.037 175.082 176.117 0.004 0.000 1.048 16 I CA -1.038 60.265 61.300 0.005 0.000 1.062 16 I CB 2.090 40.093 38.000 0.005 0.000 1.238 16 I HN 0.232 nan 8.210 nan 0.000 0.426 17 V N 6.157 126.073 119.914 0.004 0.000 2.378 17 V HA 0.357 4.477 4.120 -0.000 0.000 0.288 17 V C -0.213 175.882 176.094 0.002 0.000 1.016 17 V CA -0.835 61.467 62.300 0.003 0.000 0.840 17 V CB 1.577 33.402 31.823 0.003 0.000 0.994 17 V HN 0.616 nan 8.190 nan 0.000 0.431 18 K N 3.591 123.992 120.400 0.002 0.000 2.234 18 K HA 0.652 4.972 4.320 -0.000 0.000 0.277 18 K C 0.528 177.129 176.600 0.001 0.000 1.038 18 K CA -0.243 56.045 56.287 0.002 0.000 0.888 18 K CB 1.998 34.499 32.500 0.002 0.000 1.091 18 K HN 0.819 nan 8.250 nan 0.000 0.467 19 G N 0.708 109.508 108.800 0.001 0.000 2.671 19 G HA2 0.086 4.046 3.960 -0.000 0.000 0.275 19 G HA3 0.086 4.046 3.960 -0.000 0.000 0.275 19 G C 0.635 175.535 174.900 0.001 0.000 1.368 19 G CA -0.452 44.648 45.100 0.001 0.000 1.044 19 G HN 0.489 nan 8.290 nan 0.000 0.543 20 T N -0.729 113.825 114.554 0.000 0.000 2.857 20 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 20 T C 2.033 176.733 174.700 0.000 0.000 1.048 20 T CA 1.480 63.580 62.100 0.000 0.000 1.139 20 T CB -0.030 68.839 68.868 0.000 0.000 0.874 20 T HN 0.117 nan 8.240 nan 0.000 0.455 21 V N -0.557 119.357 119.914 0.000 0.000 3.090 21 V HA 0.308 4.428 4.120 -0.000 0.000 0.237 21 V C 0.518 176.612 176.094 -0.000 0.000 1.209 21 V CA 0.346 62.646 62.300 -0.000 0.000 1.209 21 V CB 0.255 32.077 31.823 -0.000 0.000 0.971 21 V HN 0.301 nan 8.190 nan 0.000 0.477 22 M N 0.288 119.888 119.600 -0.000 0.000 2.573 22 M HA 0.732 5.212 4.480 -0.000 0.000 0.309 22 M C -0.351 175.950 176.300 0.000 0.000 1.202 22 M CA -0.386 54.914 55.300 -0.000 0.000 0.975 22 M CB 1.286 33.886 32.600 -0.000 0.000 1.600 22 M HN 0.198 nan 8.290 nan 0.000 0.479 23 A N 1.570 124.390 122.820 0.000 0.000 2.414 23 A HA 0.620 4.940 4.320 -0.000 0.000 0.306 23 A C -0.769 176.815 177.584 0.001 0.000 1.054 23 A CA -0.806 51.232 52.037 0.001 0.000 0.724 23 A CB 1.403 20.404 19.000 0.001 0.000 1.267 23 A HN 0.796 nan 8.150 nan 0.000 0.418 24 K N 2.711 123.113 120.400 0.002 0.000 2.248 24 K HA 0.485 4.805 4.320 -0.000 0.000 0.281 24 K C -1.067 175.535 176.600 0.004 0.000 1.054 24 K CA -0.453 55.835 56.287 0.003 0.000 0.903 24 K CB 0.414 32.916 32.500 0.003 0.000 1.077 24 K HN 0.517 nan 8.250 nan 0.000 0.474 25 I N 5.813 126.385 120.570 0.004 0.000 2.359 25 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 25 I C -0.307 175.815 176.117 0.009 0.000 1.018 25 I CA -0.880 60.424 61.300 0.006 0.000 1.173 25 I CB 1.050 39.053 38.000 0.006 0.000 1.326 25 I HN 0.310 nan 8.210 nan 0.000 0.462 26 V N 7.708 127.628 119.914 0.011 0.000 2.432 26 V HA 0.469 4.589 4.120 -0.000 0.000 0.275 26 V C 0.403 176.510 176.094 0.021 0.000 1.043 26 V CA -0.290 62.019 62.300 0.015 0.000 0.925 26 V CB 1.357 33.188 31.823 0.013 0.000 0.985 26 V HN 0.649 nan 8.190 nan 0.000 0.466 27 M N 3.387 123.004 119.600 0.029 0.000 2.644 27 M HA 0.498 4.978 4.480 -0.000 0.000 0.304 27 M C -1.180 175.154 176.300 0.057 0.000 1.215 27 M CA -0.668 54.657 55.300 0.042 0.000 0.871 27 M CB 2.429 35.059 32.600 0.050 0.000 1.740 27 M HN 0.627 nan 8.290 nan 0.000 0.464 28 D N 0.660 121.098 120.400 0.062 0.000 2.303 28 D HA 0.278 4.918 4.640 -0.000 0.000 0.236 28 D C -1.946 174.419 176.300 0.109 0.000 1.068 28 D CA -0.080 53.957 54.000 0.063 0.000 0.830 28 D CB 0.843 41.657 40.800 0.024 0.000 1.109 28 D HN 0.438 nan 8.370 nan 0.000 0.496 29 Y N 4.184 124.484 120.300 -0.000 0.000 2.555 29 Y HA 0.252 4.802 4.550 -0.000 0.000 0.326 29 Y C -0.078 175.822 175.900 -0.000 0.000 0.984 29 Y CA -0.832 57.268 58.100 -0.000 0.000 1.298 29 Y CB 0.463 38.923 38.460 -0.000 0.000 1.094 29 Y HN 0.523 nan 8.280 nan 0.000 0.500 30 K N 4.464 124.566 120.400 -0.497 0.000 3.071 30 K HA -0.271 4.049 4.320 -0.000 0.000 0.262 30 K C 1.001 177.510 176.600 -0.152 0.000 0.977 30 K CA 1.020 57.084 56.287 -0.372 0.000 0.721 30 K CB -1.598 30.582 32.500 -0.534 0.000 1.293 30 K HN 1.240 nan 8.250 nan 0.000 0.475 31 G N -1.398 107.354 108.800 -0.080 0.000 2.234 31 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.235 31 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.235 31 G C 0.211 175.116 174.900 0.008 0.000 0.997 31 G CA 0.377 45.460 45.100 -0.029 0.000 0.623 31 G HN 0.337 nan 8.290 nan 0.000 0.514 32 T N 1.063 115.642 114.554 0.042 0.000 2.837 32 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 32 T C -0.016 174.733 174.700 0.081 0.000 0.984 32 T CA -0.147 61.996 62.100 0.072 0.000 1.049 32 T CB 2.132 71.067 68.868 0.112 0.000 0.947 32 T HN 0.406 nan 8.240 nan 0.000 0.472 33 E N 3.163 123.396 120.200 0.054 0.000 2.289 33 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 33 E C -0.886 175.742 176.600 0.047 0.000 1.032 33 E CA -0.397 56.032 56.400 0.047 0.000 0.854 33 E CB 0.459 30.177 29.700 0.029 0.000 1.046 33 E HN 0.468 nan 8.360 nan 0.000 0.409 34 L N 3.822 125.073 121.223 0.047 0.000 2.334 34 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 34 L C -0.905 175.976 176.870 0.018 0.000 1.013 34 L CA -1.232 53.625 54.840 0.028 0.000 0.816 34 L CB 2.013 44.087 42.059 0.025 0.000 1.278 34 L HN 0.352 nan 8.230 nan 0.000 0.431 35 V N 1.611 121.529 119.914 0.008 0.000 2.482 35 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 35 V C -0.174 175.919 176.094 -0.000 0.000 1.026 35 V CA -0.481 61.822 62.300 0.005 0.000 0.856 35 V CB 1.601 33.427 31.823 0.005 0.000 1.001 35 V HN 0.858 nan 8.190 nan 0.000 0.424 36 A N 3.790 126.610 122.820 -0.000 0.000 2.340 36 A HA 0.967 5.286 4.320 -0.000 0.000 0.331 36 A C -0.022 177.561 177.584 -0.002 0.000 1.140 36 A CA -0.368 51.667 52.037 -0.004 0.000 0.801 36 A CB 1.620 20.616 19.000 -0.005 0.000 1.234 36 A HN 1.393 nan 8.150 nan 0.000 0.469 37 A N 2.535 125.353 122.820 -0.003 0.000 2.293 37 A HA 0.651 4.971 4.320 -0.000 0.000 0.312 37 A C -0.122 177.461 177.584 -0.003 0.000 1.309 37 A CA -0.423 51.613 52.037 -0.002 0.000 0.839 37 A CB -0.309 18.690 19.000 -0.002 0.000 1.155 37 A HN 1.361 nan 8.150 nan 0.000 0.501 38 I N -0.392 120.177 120.570 -0.002 0.000 3.264 38 I HA 0.806 4.976 4.170 -0.000 0.000 0.309 38 I C 0.319 176.435 176.117 -0.001 0.000 1.099 38 I CA -0.895 60.404 61.300 -0.002 0.000 0.989 38 I CB 1.990 39.989 38.000 -0.002 0.000 1.250 38 I HN 0.449 nan 8.210 nan 0.000 0.478 39 T N -0.442 114.111 114.554 -0.001 0.000 2.899 39 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 39 T C 1.273 175.972 174.700 -0.000 0.000 1.033 39 T CA -0.286 61.813 62.100 -0.001 0.000 1.084 39 T CB 1.098 69.966 68.868 -0.001 0.000 0.979 39 T HN 0.719 nan 8.240 nan 0.000 0.532 40 I N -1.184 119.386 120.570 0.000 0.000 2.454 40 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 40 I C 1.410 177.527 176.117 0.001 0.000 1.156 40 I CA 1.292 62.592 61.300 0.001 0.000 1.433 40 I CB -0.760 37.240 38.000 0.001 0.000 1.082 40 I HN 0.512 nan 8.210 nan 0.000 0.432 41 D N 1.629 122.029 120.400 0.000 0.000 2.123 41 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 41 D C 2.316 178.616 176.300 0.000 0.000 0.992 41 D CA 1.735 55.736 54.000 0.000 0.000 0.833 41 D CB -0.145 40.655 40.800 -0.000 0.000 0.954 41 D HN 0.345 nan 8.370 nan 0.000 0.455 42 S N -0.429 115.271 115.700 0.000 0.000 2.383 42 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 42 S C 2.198 176.798 174.600 0.001 0.000 1.026 42 S CA 0.303 58.503 58.200 0.000 0.000 0.981 42 S CB -0.147 63.053 63.200 -0.000 0.000 0.818 42 S HN 0.091 nan 8.310 nan 0.000 0.472 43 V N 2.017 121.932 119.914 0.001 0.000 2.332 43 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 43 V C 2.617 178.712 176.094 0.002 0.000 1.055 43 V CA 1.801 64.103 62.300 0.002 0.000 1.038 43 V CB -1.146 30.678 31.823 0.002 0.000 0.651 43 V HN 0.543 nan 8.190 nan 0.000 0.450 44 A N -0.068 122.753 122.820 0.002 0.000 1.873 44 A HA -0.273 4.047 4.320 -0.000 0.000 0.215 44 A C 2.090 179.675 177.584 0.002 0.000 1.186 44 A CA 2.060 54.098 52.037 0.001 0.000 0.616 44 A CB -0.699 18.302 19.000 0.001 0.000 0.823 44 A HN 0.569 nan 8.150 nan 0.000 0.442 45 D N -0.458 119.943 120.400 0.001 0.000 2.097 45 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 45 D C 1.489 177.790 176.300 0.002 0.000 0.989 45 D CA 1.131 55.132 54.000 0.001 0.000 0.827 45 D CB -0.159 40.642 40.800 0.001 0.000 0.966 45 D HN 0.232 nan 8.370 nan 0.000 0.456 46 L N 0.246 121.470 121.223 0.002 0.000 2.492 46 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 46 L C 0.412 177.284 176.870 0.003 0.000 1.132 46 L CA 0.466 55.308 54.840 0.003 0.000 0.850 46 L CB -0.451 41.610 42.059 0.003 0.000 0.966 46 L HN 0.041 nan 8.230 nan 0.000 0.454 47 D N 0.277 120.678 120.400 0.003 0.000 2.689 47 D HA -0.236 4.404 4.640 -0.000 0.000 0.237 47 D C -0.054 176.248 176.300 0.004 0.000 1.148 47 D CA 0.413 54.415 54.000 0.003 0.000 0.656 47 D CB -0.935 39.867 40.800 0.003 0.000 1.050 47 D HN 0.129 nan 8.370 nan 0.000 0.426 48 L N -0.171 121.054 121.223 0.004 0.000 2.455 48 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 48 L C 1.006 177.879 176.870 0.005 0.000 1.174 48 L CA -0.079 54.764 54.840 0.005 0.000 0.869 48 L CB 0.847 42.909 42.059 0.005 0.000 1.130 48 L HN 0.143 nan 8.230 nan 0.000 0.474 49 V N 1.489 121.406 119.914 0.006 0.000 3.087 49 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 49 V C -2.736 173.362 176.094 0.007 0.000 1.187 49 V CA -2.607 59.697 62.300 0.006 0.000 0.999 49 V CB 1.782 33.607 31.823 0.005 0.000 1.049 49 V HN 0.454 nan 8.190 nan 0.000 0.431 50 P HA 0.367 nan 4.420 nan 0.000 0.264 50 P C 1.003 178.308 177.300 0.007 0.000 1.183 50 P CA 2.063 65.167 63.100 0.007 0.000 0.763 50 P CB 0.738 32.442 31.700 0.006 0.000 0.807 51 G N 1.719 110.524 108.800 0.008 0.000 2.213 51 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 51 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 51 G C -0.055 174.850 174.900 0.009 0.000 0.991 51 G CA -0.341 44.764 45.100 0.007 0.000 0.629 51 G HN 0.509 nan 8.290 nan 0.000 0.517 52 D N 1.855 122.262 120.400 0.010 0.000 2.425 52 D HA 0.391 5.031 4.640 -0.000 0.000 0.247 52 D C 0.611 176.920 176.300 0.016 0.000 1.147 52 D CA 0.316 54.323 54.000 0.012 0.000 0.879 52 D CB 0.738 41.544 40.800 0.011 0.000 1.179 52 D HN 0.077 nan 8.370 nan 0.000 0.456 53 K N 1.922 122.331 120.400 0.016 0.000 2.312 53 K HA 0.338 4.657 4.320 -0.000 0.000 0.287 53 K C 0.069 176.684 176.600 0.024 0.000 1.062 53 K CA -0.513 55.788 56.287 0.022 0.000 0.934 53 K CB 0.935 33.446 32.500 0.019 0.000 1.027 53 K HN 0.302 nan 8.250 nan 0.000 0.478 54 V N -0.842 119.092 119.914 0.033 0.000 3.156 54 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 54 V C -0.387 175.728 176.094 0.035 0.000 1.234 54 V CA -0.903 61.413 62.300 0.028 0.000 1.065 54 V CB 2.181 34.017 31.823 0.022 0.000 1.088 54 V HN 0.569 nan 8.190 nan 0.000 0.451 55 T N 2.026 116.593 114.554 0.021 0.000 2.809 55 T HA 0.759 5.109 4.350 -0.000 0.000 0.296 55 T C 0.015 174.711 174.700 -0.006 0.000 1.015 55 T CA 0.265 62.373 62.100 0.013 0.000 0.954 55 T CB 0.912 69.784 68.868 0.008 0.000 0.950 55 T HN 1.333 nan 8.240 nan 0.000 0.450 56 A N 3.569 126.375 122.820 -0.024 0.000 2.450 56 A HA 0.642 4.962 4.320 -0.000 0.000 0.255 56 A C -0.320 177.230 177.584 -0.057 0.000 1.096 56 A CA -0.382 51.630 52.037 -0.042 0.000 0.778 56 A CB 0.046 19.007 19.000 -0.064 0.000 1.031 56 A HN 0.714 nan 8.150 nan 0.000 0.494 57 L N 3.751 124.949 121.223 -0.042 0.000 2.356 57 L HA 0.707 5.047 4.340 -0.000 0.000 0.277 57 L C -0.988 175.859 176.870 -0.038 0.000 0.996 57 L CA -0.221 54.596 54.840 -0.040 0.000 0.822 57 L CB 2.114 44.158 42.059 -0.025 0.000 1.256 57 L HN 0.414 nan 8.230 nan 0.000 0.413 58 V N 4.658 124.546 119.914 -0.043 0.000 2.577 58 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 58 V C -0.134 175.943 176.094 -0.030 0.000 1.042 58 V CA -0.997 61.281 62.300 -0.037 0.000 0.872 58 V CB 1.674 33.470 31.823 -0.045 0.000 0.998 58 V HN 0.729 nan 8.190 nan 0.000 0.423 59 K N 2.522 122.909 120.400 -0.023 0.000 2.382 59 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 59 K C 1.366 177.955 176.600 -0.018 0.000 1.009 59 K CA 0.488 56.764 56.287 -0.018 0.000 0.970 59 K CB 1.296 33.787 32.500 -0.014 0.000 0.934 59 K HN 0.850 nan 8.250 nan 0.000 0.479 60 A N 2.619 125.429 122.820 -0.016 0.000 1.940 60 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 60 A C 1.833 179.409 177.584 -0.013 0.000 1.176 60 A CA 2.255 54.283 52.037 -0.015 0.000 0.631 60 A CB -1.000 17.993 19.000 -0.012 0.000 0.814 60 A HN 0.942 nan 8.150 nan 0.000 0.446 61 T N -2.434 112.113 114.554 -0.011 0.000 3.113 61 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 61 T C 0.974 175.669 174.700 -0.010 0.000 1.143 61 T CA 1.322 63.417 62.100 -0.009 0.000 1.090 61 T CB -0.159 68.704 68.868 -0.008 0.000 0.922 61 T HN 0.631 nan 8.240 nan 0.000 0.521 62 E N 0.204 120.396 120.200 -0.012 0.000 2.499 62 E HA 0.341 4.691 4.350 -0.000 0.000 0.199 62 E C -0.082 176.509 176.600 -0.015 0.000 1.016 62 E CA -0.279 56.113 56.400 -0.013 0.000 0.933 62 E CB 0.367 30.059 29.700 -0.014 0.000 1.050 62 E HN 0.514 nan 8.360 nan 0.000 0.462 63 M N 1.775 121.366 119.600 -0.015 0.000 2.167 63 M HA 0.262 4.742 4.480 -0.000 0.000 0.333 63 M C -0.826 175.467 176.300 -0.012 0.000 1.030 63 M CA -0.333 54.957 55.300 -0.016 0.000 0.963 63 M CB 1.176 33.764 32.600 -0.021 0.000 1.589 63 M HN -0.155 nan 8.290 nan 0.000 0.431 64 E N 2.524 122.717 120.200 -0.011 0.000 2.280 64 E HA 0.564 4.913 4.350 -0.000 0.000 0.261 64 E C -1.218 175.378 176.600 -0.007 0.000 1.088 64 E CA -0.891 55.504 56.400 -0.008 0.000 0.915 64 E CB 2.208 31.904 29.700 -0.006 0.000 1.141 64 E HN 0.489 nan 8.360 nan 0.000 0.433 65 V N 2.404 122.315 119.914 -0.005 0.000 2.540 65 V HA 0.367 4.487 4.120 -0.000 0.000 0.302 65 V C -0.464 175.629 176.094 -0.002 0.000 1.035 65 V CA -0.698 61.600 62.300 -0.004 0.000 0.873 65 V CB 1.175 32.996 31.823 -0.003 0.000 0.992 65 V HN 0.420 nan 8.190 nan 0.000 0.428 66 L N 4.235 125.457 121.223 -0.001 0.000 2.346 66 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 66 L C -0.304 176.566 176.870 0.001 0.000 1.007 66 L CA -0.618 54.222 54.840 -0.000 0.000 0.818 66 L CB 2.056 44.115 42.059 0.000 0.000 1.284 66 L HN 0.648 nan 8.230 nan 0.000 0.424 67 K N 0.000 120.401 120.400 0.001 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.288 56.287 0.002 0.000 0.838 67 K CB 0.000 32.501 32.500 0.001 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543