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 2hax_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVVKL 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 Q N 2.584 122.387 119.800 0.005 0.000 2.456 2 Q HA 0.657 4.995 4.340 -0.003 0.000 0.284 2 Q C -1.421 174.583 176.000 0.006 0.000 1.061 2 Q CA -1.110 54.698 55.803 0.008 0.000 0.799 2 Q CB 3.388 32.133 28.738 0.012 0.000 1.445 2 Q HN 0.755 nan 8.270 nan 0.000 0.411 3 R N -0.486 120.019 120.500 0.008 0.000 2.732 3 R HA 0.916 5.254 4.340 -0.003 0.000 0.278 3 R C -0.343 175.963 176.300 0.011 0.000 0.976 3 R CA -0.701 55.403 56.100 0.006 0.000 0.963 3 R CB 1.632 31.935 30.300 0.006 0.000 1.150 3 R HN 0.631 nan 8.270 nan 0.000 0.478 4 G N 0.667 109.473 108.800 0.009 0.000 2.619 4 G HA2 0.391 4.349 3.960 -0.003 0.000 0.305 4 G HA3 0.391 4.349 3.960 -0.003 0.000 0.305 4 G C -1.806 173.102 174.900 0.013 0.000 1.330 4 G CA -0.915 44.195 45.100 0.016 0.000 0.789 4 G HN 0.503 nan 8.290 nan 0.000 0.487 5 K N 0.146 120.559 120.400 0.022 0.000 2.443 5 K HA 0.575 4.893 4.320 -0.003 0.000 0.252 5 K C -0.621 175.998 176.600 0.031 0.000 0.933 5 K CA -0.609 55.692 56.287 0.023 0.000 0.792 5 K CB 2.363 34.881 32.500 0.030 0.000 1.185 5 K HN 0.314 nan 8.250 nan 0.000 0.425 6 V N 5.397 125.324 119.914 0.022 0.000 2.540 6 V HA -0.052 4.066 4.120 -0.003 0.000 0.297 6 V C 1.484 177.625 176.094 0.078 0.000 1.024 6 V CA 0.522 62.840 62.300 0.031 0.000 1.105 6 V CB 0.982 32.812 31.823 0.012 0.000 0.938 6 V HN 0.879 nan 8.190 nan 0.000 0.482 7 K N 5.442 125.900 120.400 0.098 0.000 2.044 7 K HA 0.053 4.371 4.320 -0.003 0.000 0.204 7 K C 0.294 177.089 176.600 0.324 0.000 1.045 7 K CA 0.839 57.237 56.287 0.186 0.000 0.951 7 K CB 0.386 33.010 32.500 0.206 0.000 0.738 7 K HN 0.828 nan 8.250 nan 0.000 0.443 8 W N -1.383 120.018 121.300 0.169 0.000 3.248 8 W HA 0.463 5.120 4.660 -0.004 0.000 0.311 8 W C -2.174 174.476 176.519 0.219 0.000 1.258 8 W CA -1.200 56.241 57.345 0.159 0.000 1.191 8 W CB 0.230 29.766 29.460 0.126 0.000 1.389 8 W HN -0.108 nan 8.180 nan 0.000 0.561 9 F N 3.468 123.596 119.950 0.297 0.000 2.588 9 F HA 0.342 4.867 4.527 -0.004 0.000 0.318 9 F C -1.253 174.659 175.800 0.187 0.000 1.155 9 F CA -0.570 57.485 58.000 0.091 0.000 0.967 9 F CB 1.577 40.550 39.000 -0.045 0.000 1.236 9 F HN 0.387 nan 8.300 nan 0.000 0.455 10 N N 4.900 123.394 118.700 -0.344 0.000 2.469 10 N HA 0.220 4.958 4.740 -0.003 0.000 0.253 10 N C -0.083 175.193 175.510 -0.391 0.000 0.970 10 N CA -0.087 52.837 53.050 -0.209 0.000 0.940 10 N CB 0.907 39.326 38.487 -0.112 0.000 1.128 10 N HN 0.906 nan 8.380 nan 0.000 0.503 11 N N 1.933 120.567 118.700 -0.110 0.000 2.381 11 N HA -0.080 4.658 4.740 -0.003 0.000 0.182 11 N C 0.732 176.160 175.510 -0.136 0.000 1.025 11 N CA 0.769 53.784 53.050 -0.057 0.000 0.888 11 N CB 0.459 38.946 38.487 -0.001 0.000 0.965 11 N HN 0.648 nan 8.380 nan 0.000 0.438 12 E N 0.783 120.896 120.200 -0.145 0.000 2.112 12 E HA -0.040 4.307 4.350 -0.003 0.000 0.190 12 E C 1.428 177.935 176.600 -0.156 0.000 0.979 12 E CA 0.757 57.082 56.400 -0.125 0.000 0.814 12 E CB 0.215 29.859 29.700 -0.094 0.000 0.762 12 E HN 0.291 nan 8.360 nan 0.000 0.460 13 K N -0.601 119.637 120.400 -0.270 0.000 2.243 13 K HA 0.048 4.366 4.320 -0.003 0.000 0.201 13 K C 1.057 177.462 176.600 -0.326 0.000 1.051 13 K CA 0.600 56.664 56.287 -0.371 0.000 0.970 13 K CB 0.513 32.538 32.500 -0.791 0.000 0.755 13 K HN 0.210 nan 8.250 nan 0.000 0.465 14 G N 1.647 110.218 108.800 -0.382 0.000 2.160 14 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.244 14 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.244 14 G C -0.323 174.413 174.900 -0.274 0.000 1.022 14 G CA 0.914 45.897 45.100 -0.195 0.000 0.741 14 G HN 0.413 nan 8.290 nan 0.000 0.508 15 Y N -3.456 116.400 120.300 -0.740 0.000 2.725 15 Y HA 0.808 5.356 4.550 -0.003 0.000 0.333 15 Y C 0.389 175.624 175.900 -1.108 0.000 1.242 15 Y CA -1.027 56.579 58.100 -0.822 0.000 1.059 15 Y CB 0.636 38.805 38.460 -0.485 0.000 1.306 15 Y HN 1.061 nan 8.280 nan 0.000 0.454 16 G N -0.011 108.346 108.800 -0.738 0.000 2.570 16 G HA2 0.595 4.553 3.960 -0.003 0.000 0.310 16 G HA3 0.595 4.553 3.960 -0.003 0.000 0.310 16 G C -2.513 171.710 174.900 -1.129 0.000 1.266 16 G CA -1.030 43.465 45.100 -1.008 0.000 0.825 16 G HN 0.547 nan 8.290 nan 0.000 0.483 17 F N -0.345 119.093 119.950 -0.854 0.000 2.565 17 F HA 0.669 5.194 4.527 -0.004 0.000 0.313 17 F C -0.008 175.640 175.800 -0.253 0.000 1.091 17 F CA -0.604 57.121 58.000 -0.458 0.000 0.915 17 F CB 2.483 41.253 39.000 -0.383 0.000 1.208 17 F HN 0.201 nan 8.300 nan 0.000 0.453 18 I N 1.826 122.426 120.570 0.050 0.000 2.354 18 I HA 0.279 4.447 4.170 -0.003 0.000 0.292 18 I C -0.321 175.850 176.117 0.090 0.000 0.989 18 I CA -0.580 60.746 61.300 0.044 0.000 1.188 18 I CB 1.726 39.732 38.000 0.010 0.000 1.342 18 I HN 0.579 nan 8.210 nan 0.000 0.457 19 E N 5.981 126.226 120.200 0.076 0.000 2.301 19 E HA 0.497 4.845 4.350 -0.003 0.000 0.275 19 E C -1.099 175.533 176.600 0.053 0.000 1.030 19 E CA -0.673 55.770 56.400 0.072 0.000 0.852 19 E CB 1.390 31.133 29.700 0.071 0.000 1.060 19 E HN 0.444 nan 8.360 nan 0.000 0.401 20 V N 1.147 121.091 119.914 0.050 0.000 2.735 20 V HA 0.437 4.555 4.120 -0.003 0.000 0.310 20 V C -0.280 175.833 176.094 0.033 0.000 1.061 20 V CA -1.060 61.263 62.300 0.038 0.000 0.913 20 V CB 1.666 33.512 31.823 0.038 0.000 1.005 20 V HN 0.847 nan 8.190 nan 0.000 0.428 21 E N 2.892 123.108 120.200 0.027 0.000 2.415 21 E HA 0.402 4.750 4.350 -0.003 0.000 0.260 21 E C 1.274 177.887 176.600 0.022 0.000 1.016 21 E CA 1.067 57.481 56.400 0.023 0.000 0.924 21 E CB 0.156 29.868 29.700 0.019 0.000 0.961 21 E HN 1.796 nan 8.360 nan 0.000 0.459 22 G N 2.867 111.679 108.800 0.021 0.000 2.162 22 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.260 22 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.260 22 G C 0.277 175.190 174.900 0.021 0.000 0.976 22 G CA 0.022 45.133 45.100 0.019 0.000 0.655 22 G HN 0.903 nan 8.290 nan 0.000 0.533 23 G N -1.093 107.723 108.800 0.026 0.000 2.730 23 G HA2 0.669 4.627 3.960 -0.003 0.000 0.289 23 G HA3 0.669 4.627 3.960 -0.003 0.000 0.289 23 G C -0.139 174.783 174.900 0.036 0.000 1.341 23 G CA 0.411 45.529 45.100 0.030 0.000 0.932 23 G HN 0.747 nan 8.290 nan 0.000 0.481 24 S N 0.496 116.220 115.700 0.040 0.000 2.568 24 S HA 0.178 4.646 4.470 -0.003 0.000 0.282 24 S C 0.104 174.749 174.600 0.074 0.000 1.338 24 S CA -0.325 57.904 58.200 0.048 0.000 1.045 24 S CB 0.422 63.654 63.200 0.053 0.000 0.873 24 S HN 0.491 nan 8.310 nan 0.000 0.516 25 D N 1.297 121.744 120.400 0.078 0.000 2.443 25 D HA 0.119 4.757 4.640 -0.003 0.000 0.234 25 D C -0.294 176.159 176.300 0.256 0.000 1.172 25 D CA 0.289 54.377 54.000 0.146 0.000 0.878 25 D CB 0.391 41.253 40.800 0.102 0.000 1.204 25 D HN 0.120 nan 8.370 nan 0.000 0.453 26 V N 2.662 122.743 119.914 0.278 0.000 2.409 26 V HA 0.171 4.289 4.120 -0.003 0.000 0.291 26 V C -0.021 176.171 176.094 0.162 0.000 1.020 26 V CA -0.982 61.454 62.300 0.227 0.000 0.848 26 V CB 1.193 33.079 31.823 0.104 0.000 0.990 26 V HN 0.371 nan 8.190 nan 0.000 0.430 27 F N 5.558 125.447 119.950 -0.102 0.000 2.563 27 F HA 0.456 4.981 4.527 -0.003 0.000 0.363 27 F C 0.052 175.648 175.800 -0.339 0.000 1.123 27 F CA 0.402 58.025 58.000 -0.628 0.000 1.307 27 F CB 0.971 39.675 39.000 -0.493 0.000 1.115 27 F HN 0.334 nan 8.300 nan 0.000 0.592 28 V N 7.069 126.325 119.914 -1.097 0.000 2.569 28 V HA 0.275 4.393 4.120 -0.003 0.000 0.301 28 V C -1.089 174.555 176.094 -0.750 0.000 1.044 28 V CA -0.525 61.398 62.300 -0.628 0.000 0.874 28 V CB 1.128 32.788 31.823 -0.273 0.000 1.002 28 V HN 0.903 nan 8.190 nan 0.000 0.424 29 H N 5.603 124.385 119.070 -0.479 0.000 2.482 29 H HA 0.234 4.788 4.556 -0.003 0.000 0.344 29 H C 0.867 176.195 175.328 0.001 0.000 1.151 29 H CA 0.386 56.322 56.048 -0.187 0.000 1.300 29 H CB 1.691 31.422 29.762 -0.052 0.000 1.494 29 H HN 0.825 nan 8.280 nan 0.000 0.542 30 F N 1.874 121.599 119.950 -0.374 0.000 2.269 30 F HA -0.150 4.376 4.527 -0.002 0.000 0.301 30 F C 2.099 177.890 175.800 -0.015 0.000 1.082 30 F CA 1.163 59.121 58.000 -0.069 0.000 1.360 30 F CB -1.004 37.995 39.000 -0.001 0.000 1.041 30 F HN 0.456 nan 8.300 nan 0.000 0.512 31 T N -2.003 112.200 114.554 -0.585 0.000 3.051 31 T HA 0.157 4.505 4.350 -0.003 0.000 0.269 31 T C 1.825 176.483 174.700 -0.071 0.000 1.127 31 T CA 0.651 62.561 62.100 -0.317 0.000 1.107 31 T CB -0.670 68.023 68.868 -0.291 0.000 0.898 31 T HN 0.429 nan 8.240 nan 0.000 0.517 32 A N 0.856 123.659 122.820 -0.028 0.000 2.169 32 A HA 0.429 4.747 4.320 -0.003 0.000 0.212 32 A C 1.004 178.577 177.584 -0.019 0.000 1.153 32 A CA -0.238 51.789 52.037 -0.017 0.000 0.756 32 A CB -0.449 18.542 19.000 -0.014 0.000 0.813 32 A HN 0.631 nan 8.150 nan 0.000 0.471 33 I N 1.579 122.140 120.570 -0.014 0.000 2.496 33 I HA 0.064 4.232 4.170 -0.003 0.000 0.285 33 I C 0.037 176.148 176.117 -0.009 0.000 1.080 33 I CA -0.311 60.971 61.300 -0.029 0.000 1.404 33 I CB 0.704 38.672 38.000 -0.053 0.000 1.403 33 I HN 0.283 nan 8.210 nan 0.000 0.539 34 Q N 4.196 123.985 119.800 -0.018 0.000 2.212 34 Q HA 0.681 5.019 4.340 -0.003 0.000 0.238 34 Q C 0.358 176.352 176.000 -0.009 0.000 0.955 34 Q CA -0.280 55.518 55.803 -0.009 0.000 0.906 34 Q CB 1.687 30.418 28.738 -0.012 0.000 1.215 34 Q HN 0.917 nan 8.270 nan 0.000 0.478 35 G N 0.727 109.525 108.800 -0.002 0.000 2.661 35 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.685 35 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.685 35 G C -1.031 173.872 174.900 0.005 0.000 1.298 35 G CA -0.471 44.628 45.100 -0.002 0.000 0.855 35 G HN 0.653 nan 8.290 nan 0.000 0.560 36 E N -0.038 120.163 120.200 0.002 0.000 2.373 36 E HA 0.512 4.860 4.350 -0.003 0.000 0.267 36 E C 0.979 177.588 176.600 0.015 0.000 1.032 36 E CA -0.279 56.124 56.400 0.004 0.000 0.889 36 E CB 0.879 30.573 29.700 -0.011 0.000 0.984 36 E HN 1.059 nan 8.360 nan 0.000 0.425 37 G N 1.778 110.595 108.800 0.028 0.000 2.580 37 G HA2 0.252 4.210 3.960 -0.003 0.000 0.278 37 G HA3 0.252 4.210 3.960 -0.003 0.000 0.278 37 G C -1.195 173.750 174.900 0.075 0.000 1.212 37 G CA -0.860 44.275 45.100 0.058 0.000 0.939 37 G HN 0.526 nan 8.290 nan 0.000 0.513 38 F N 1.115 121.044 119.950 -0.035 0.000 2.472 38 F HA 0.330 4.854 4.527 -0.006 0.000 0.364 38 F C 0.745 176.529 175.800 -0.028 0.000 1.090 38 F CA -0.439 57.541 58.000 -0.033 0.000 1.188 38 F CB 0.748 39.724 39.000 -0.040 0.000 1.105 38 F HN 0.012 nan 8.300 nan 0.000 0.536 39 K N 4.994 125.202 120.400 -0.320 0.000 2.227 39 K HA 0.344 4.662 4.320 -0.003 0.000 0.280 39 K C -0.185 176.317 176.600 -0.164 0.000 1.041 39 K CA -0.355 55.827 56.287 -0.174 0.000 0.905 39 K CB 1.557 33.946 32.500 -0.186 0.000 1.068 39 K HN 0.731 nan 8.250 nan 0.000 0.470 40 T N 2.246 116.817 114.554 0.027 0.000 2.792 40 T HA 0.623 4.971 4.350 -0.003 0.000 0.303 40 T C -1.668 173.060 174.700 0.046 0.000 1.310 40 T CA -0.701 61.453 62.100 0.089 0.000 1.007 40 T CB 1.043 70.078 68.868 0.278 0.000 1.335 40 T HN 0.406 nan 8.240 nan 0.000 0.504 41 L N 2.304 123.548 121.223 0.036 0.000 2.401 41 L HA 0.625 4.963 4.340 -0.003 0.000 0.266 41 L C -0.506 176.375 176.870 0.018 0.000 0.991 41 L CA -1.031 53.818 54.840 0.015 0.000 0.818 41 L CB 2.190 44.243 42.059 -0.009 0.000 1.321 41 L HN 0.571 nan 8.230 nan 0.000 0.413 42 E N 1.836 122.044 120.200 0.012 0.000 2.231 42 E HA 0.171 4.519 4.350 -0.003 0.000 0.277 42 E C -0.662 175.939 176.600 0.003 0.000 0.999 42 E CA -0.555 55.850 56.400 0.008 0.000 0.827 42 E CB 1.962 31.666 29.700 0.006 0.000 1.101 42 E HN 0.465 nan 8.360 nan 0.000 0.393 43 E N 0.341 120.541 120.200 0.001 0.000 2.465 43 E HA 0.095 4.443 4.350 -0.003 0.000 0.260 43 E C 0.797 177.397 176.600 0.001 0.000 0.980 43 E CA 1.068 57.467 56.400 -0.002 0.000 0.927 43 E CB 0.087 29.785 29.700 -0.002 0.000 0.934 43 E HN 0.711 nan 8.360 nan 0.000 0.459 44 G N 3.175 111.976 108.800 0.002 0.000 2.217 44 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.246 44 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.246 44 G C 0.212 175.118 174.900 0.010 0.000 0.990 44 G CA 0.376 45.480 45.100 0.006 0.000 0.627 44 G HN 0.650 nan 8.290 nan 0.000 0.522 45 Q N 1.209 121.015 119.800 0.009 0.000 2.274 45 Q HA 0.471 4.809 4.340 -0.003 0.000 0.280 45 Q C 0.302 176.316 176.000 0.023 0.000 1.047 45 Q CA 0.282 56.094 55.803 0.015 0.000 0.907 45 Q CB 0.588 29.333 28.738 0.012 0.000 1.171 45 Q HN 0.439 nan 8.270 nan 0.000 0.381 46 E N 2.622 122.841 120.200 0.030 0.000 2.338 46 E HA 0.420 4.768 4.350 -0.003 0.000 0.272 46 E C -1.186 175.449 176.600 0.058 0.000 1.029 46 E CA -0.263 56.164 56.400 0.045 0.000 0.872 46 E CB 0.703 30.427 29.700 0.040 0.000 1.015 46 E HN 0.457 nan 8.360 nan 0.000 0.417 47 V N 1.093 121.063 119.914 0.093 0.000 3.078 47 V HA 0.805 4.923 4.120 -0.003 0.000 0.311 47 V C -0.442 175.771 176.094 0.198 0.000 1.138 47 V CA -0.629 61.748 62.300 0.128 0.000 1.007 47 V CB 1.736 33.629 31.823 0.116 0.000 1.045 47 V HN 0.698 nan 8.190 nan 0.000 0.432 48 S N 2.097 117.904 115.700 0.177 0.000 2.621 48 S HA 1.007 5.475 4.470 -0.003 0.000 0.302 48 S C -0.764 173.998 174.600 0.272 0.000 1.093 48 S CA -0.504 57.781 58.200 0.141 0.000 1.017 48 S CB 1.677 64.895 63.200 0.029 0.000 1.077 48 S HN 2.073 nan 8.310 nan 0.000 0.517 49 F N -1.907 118.043 119.950 -0.001 0.000 2.807 49 F HA 0.735 5.263 4.527 0.001 0.000 0.316 49 F C -1.175 174.624 175.800 -0.002 0.000 1.162 49 F CA -1.041 56.957 58.000 -0.002 0.000 0.910 49 F CB 0.562 39.560 39.000 -0.003 0.000 1.314 49 F HN 0.463 nan 8.300 nan 0.000 0.454 50 E N 1.321 121.595 120.200 0.123 0.000 2.249 50 E HA 0.616 4.964 4.350 -0.003 0.000 0.263 50 E C -0.986 175.722 176.600 0.180 0.000 0.950 50 E CA -0.704 55.718 56.400 0.037 0.000 0.827 50 E CB 2.899 32.617 29.700 0.031 0.000 1.220 50 E HN 0.659 nan 8.360 nan 0.000 0.411 51 I N 1.334 121.967 120.570 0.104 0.000 2.404 51 I HA 0.315 4.483 4.170 -0.003 0.000 0.293 51 I C -0.010 176.149 176.117 0.070 0.000 0.992 51 I CA -1.013 60.366 61.300 0.132 0.000 1.149 51 I CB 1.669 39.744 38.000 0.125 0.000 1.315 51 I HN 0.209 nan 8.210 nan 0.000 0.446 52 V N 2.867 122.820 119.914 0.064 0.000 3.074 52 V HA 0.585 4.703 4.120 -0.003 0.000 0.314 52 V C -1.007 175.105 176.094 0.030 0.000 1.117 52 V CA -0.766 61.556 62.300 0.037 0.000 1.014 52 V CB 2.122 33.963 31.823 0.030 0.000 1.057 52 V HN 0.612 nan 8.190 nan 0.000 0.438 53 Q N 1.547 121.359 119.800 0.020 0.000 2.348 53 Q HA 0.623 4.961 4.340 -0.003 0.000 0.265 53 Q C 0.123 176.129 176.000 0.009 0.000 0.998 53 Q CA 0.121 55.933 55.803 0.015 0.000 0.831 53 Q CB 1.800 30.545 28.738 0.012 0.000 1.251 53 Q HN 1.174 nan 8.270 nan 0.000 0.456 54 G N 1.590 110.394 108.800 0.006 0.000 2.613 54 G HA2 0.170 4.128 3.960 -0.003 0.000 0.303 54 G HA3 0.170 4.128 3.960 -0.003 0.000 0.303 54 G C 0.666 175.567 174.900 0.001 0.000 1.312 54 G CA -0.572 44.529 45.100 0.002 0.000 1.036 54 G HN 0.635 nan 8.290 nan 0.000 0.513 55 N N -1.220 117.479 118.700 -0.001 0.000 2.515 55 N HA -0.032 4.706 4.740 -0.003 0.000 0.191 55 N C 1.024 176.533 175.510 -0.001 0.000 1.182 55 N CA 0.151 53.201 53.050 -0.001 0.000 0.879 55 N CB 0.179 38.665 38.487 -0.001 0.000 0.984 55 N HN 0.499 nan 8.380 nan 0.000 0.453 56 R N -0.487 120.012 120.500 -0.002 0.000 2.596 56 R HA 0.380 4.718 4.340 -0.003 0.000 0.369 56 R C 0.278 176.577 176.300 -0.001 0.000 1.042 56 R CA 0.169 56.268 56.100 -0.003 0.000 1.120 56 R CB 0.802 31.099 30.300 -0.005 0.000 1.353 56 R HN 0.272 nan 8.270 nan 0.000 0.564 57 G N 1.978 110.779 108.800 0.001 0.000 2.409 57 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.421 57 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.421 57 G C -2.940 171.964 174.900 0.007 0.000 1.259 57 G CA -1.246 43.856 45.100 0.004 0.000 1.011 57 G HN -0.061 nan 8.290 nan 0.000 0.497 58 P HA 0.399 nan 4.420 nan 0.000 0.271 58 P C -0.388 176.921 177.300 0.015 0.000 1.218 58 P CA 0.278 63.391 63.100 0.021 0.000 0.780 58 P CB 1.154 32.873 31.700 0.032 0.000 0.901 59 Q N 0.443 120.256 119.800 0.022 0.000 2.630 59 Q HA 0.746 5.084 4.340 -0.003 0.000 0.295 59 Q C -1.649 174.368 176.000 0.028 0.000 0.944 59 Q CA -1.306 54.499 55.803 0.002 0.000 0.766 59 Q CB 1.052 29.783 28.738 -0.013 0.000 1.471 59 Q HN 0.374 nan 8.270 nan 0.000 0.416 60 A N 0.524 123.333 122.820 -0.018 0.000 2.316 60 A HA 0.831 5.149 4.320 -0.003 0.000 0.284 60 A C -0.537 177.077 177.584 0.051 0.000 1.115 60 A CA 0.194 52.248 52.037 0.028 0.000 0.812 60 A CB 0.694 19.563 19.000 -0.219 0.000 1.064 60 A HN 0.893 nan 8.150 nan 0.000 0.489 61 A N 1.667 124.558 122.820 0.118 0.000 2.454 61 A HA 0.676 4.994 4.320 -0.003 0.000 0.302 61 A C 0.249 177.894 177.584 0.101 0.000 1.079 61 A CA -0.413 51.669 52.037 0.076 0.000 0.731 61 A CB 0.571 19.606 19.000 0.058 0.000 1.299 61 A HN 1.720 nan 8.150 nan 0.000 0.413 62 N N -0.052 118.685 118.700 0.062 0.000 2.714 62 N HA -0.135 4.603 4.740 -0.003 0.000 0.253 62 N C -0.680 174.884 175.510 0.091 0.000 1.024 62 N CA 0.963 54.048 53.050 0.060 0.000 0.726 62 N CB -1.179 37.337 38.487 0.049 0.000 0.908 62 N HN 0.646 nan 8.380 nan 0.000 0.542 63 V N 1.345 121.306 119.914 0.078 0.000 2.405 63 V HA 0.288 4.406 4.120 -0.003 0.000 0.264 63 V C 0.731 176.863 176.094 0.064 0.000 1.048 63 V CA -0.478 61.877 62.300 0.091 0.000 0.966 63 V CB 1.349 33.186 31.823 0.024 0.000 1.015 63 V HN 0.123 nan 8.190 nan 0.000 0.477 64 V N 5.809 125.773 119.914 0.082 0.000 2.495 64 V HA 0.373 4.491 4.120 -0.003 0.000 0.298 64 V C 0.141 176.269 176.094 0.057 0.000 1.031 64 V CA -1.174 61.160 62.300 0.056 0.000 0.871 64 V CB 1.922 33.775 31.823 0.049 0.000 0.988 64 V HN 0.795 nan 8.190 nan 0.000 0.432 65 K N 5.119 125.543 120.400 0.041 0.000 2.349 65 K HA 0.484 4.802 4.320 -0.003 0.000 0.288 65 K C -0.510 176.111 176.600 0.036 0.000 1.058 65 K CA -0.089 56.221 56.287 0.037 0.000 0.953 65 K CB 0.631 33.148 32.500 0.028 0.000 0.997 65 K HN 0.478 nan 8.250 nan 0.000 0.477 66 L N 0.000 121.246 121.223 0.038 0.000 2.949 66 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 66 L CA 0.000 54.860 54.840 0.033 0.000 0.813 66 L CB 0.000 42.080 42.059 0.035 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502