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 2nwa_1_D DATA FIRST_RESID 2 DATA SEQUENCE GXPVEFNTLI VTKGKEVRID ENIFTLEKDG YRVYPXEIPX DVRKTKFXEK DATA SEQUENCE SGTAEVQKLQ WEEGRTIITY KLTSLHSVNL 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 -0.000 0.000 0.244 2 G C 0.000 174.896 174.900 -0.006 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 5 V N -1.650 118.125 119.914 -0.232 0.000 3.130 5 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 5 V C -0.765 175.065 176.094 -0.439 0.000 1.158 5 V CA -0.678 61.436 62.300 -0.309 0.000 1.029 5 V CB 2.582 34.267 31.823 -0.230 0.000 1.057 5 V HN 0.863 nan 8.190 nan 0.000 0.436 6 E N 1.174 121.140 120.200 -0.389 0.000 2.234 6 E HA 0.568 4.918 4.350 -0.000 0.000 0.266 6 E C -1.978 174.424 176.600 -0.329 0.000 0.877 6 E CA -0.741 55.425 56.400 -0.391 0.000 0.758 6 E CB 1.777 31.343 29.700 -0.224 0.000 1.170 6 E HN 0.624 nan 8.360 nan 0.000 0.415 7 F N 2.722 122.623 119.950 -0.083 0.000 2.391 7 F HA 0.367 4.894 4.527 -0.000 0.000 0.359 7 F C 0.227 175.917 175.800 -0.182 0.000 1.122 7 F CA -0.706 57.227 58.000 -0.111 0.000 1.120 7 F CB 0.747 39.713 39.000 -0.057 0.000 1.142 7 F HN 0.333 nan 8.300 nan 0.000 0.483 8 N N 0.304 118.917 118.700 -0.145 0.000 2.362 8 N HA 0.359 5.099 4.740 -0.000 0.000 0.298 8 N C 0.499 175.938 175.510 -0.118 0.000 1.048 8 N CA -0.366 52.536 53.050 -0.247 0.000 0.858 8 N CB 1.723 39.825 38.487 -0.642 0.000 1.218 8 N HN 0.637 nan 8.380 nan 0.000 0.488 9 T N -1.070 113.466 114.554 -0.030 0.000 3.023 9 T HA 0.318 4.668 4.350 -0.000 0.000 0.253 9 T C 0.018 174.740 174.700 0.036 0.000 1.038 9 T CA 0.224 62.330 62.100 0.010 0.000 0.962 9 T CB 0.110 68.976 68.868 -0.005 0.000 1.018 9 T HN 0.144 nan 8.240 nan 0.000 0.521 10 L N 1.116 122.369 121.223 0.050 0.000 2.393 10 L HA 0.573 4.913 4.340 -0.000 0.000 0.260 10 L C -0.985 175.950 176.870 0.108 0.000 1.002 10 L CA -1.076 53.790 54.840 0.043 0.000 0.818 10 L CB 2.357 44.408 42.059 -0.012 0.000 1.369 10 L HN 0.081 nan 8.230 nan 0.000 0.412 11 I N 2.862 123.434 120.570 0.002 0.000 2.297 11 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 11 I C -0.402 175.665 176.117 -0.084 0.000 1.033 11 I CA -0.401 60.854 61.300 -0.074 0.000 1.253 11 I CB 1.251 39.015 38.000 -0.393 0.000 1.396 11 I HN 0.130 nan 8.210 nan 0.000 0.476 12 V N 6.141 126.046 119.914 -0.015 0.000 2.293 12 V HA 0.206 4.326 4.120 -0.000 0.000 0.275 12 V C 0.567 176.656 176.094 -0.009 0.000 1.021 12 V CA -0.596 61.692 62.300 -0.020 0.000 0.815 12 V CB 1.330 33.151 31.823 -0.003 0.000 1.025 12 V HN 0.839 nan 8.190 nan 0.000 0.448 13 T N 1.848 116.386 114.554 -0.027 0.000 2.727 13 T HA 0.312 4.662 4.350 -0.000 0.000 0.298 13 T C 0.505 175.214 174.700 0.015 0.000 0.942 13 T CA -0.875 61.227 62.100 0.002 0.000 0.997 13 T CB 0.772 69.637 68.868 -0.004 0.000 0.917 13 T HN 0.355 nan 8.240 nan 0.000 0.487 14 K N 2.649 123.067 120.400 0.029 0.000 2.878 14 K HA 0.178 4.497 4.320 -0.000 0.000 0.242 14 K C 1.639 178.257 176.600 0.030 0.000 0.985 14 K CA 0.437 56.743 56.287 0.033 0.000 1.168 14 K CB -0.786 31.736 32.500 0.036 0.000 0.993 14 K HN 1.151 nan 8.250 nan 0.000 0.476 15 G N 1.891 110.705 108.800 0.024 0.000 2.162 15 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 15 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 15 G C 0.587 175.506 174.900 0.032 0.000 0.976 15 G CA 0.789 45.903 45.100 0.022 0.000 0.655 15 G HN 0.550 nan 8.290 nan 0.000 0.533 16 K N 0.430 120.854 120.400 0.040 0.000 2.397 16 K HA 0.346 4.666 4.320 -0.000 0.000 0.202 16 K C 0.708 177.348 176.600 0.067 0.000 1.022 16 K CA 0.101 56.417 56.287 0.049 0.000 1.141 16 K CB 0.374 32.901 32.500 0.046 0.000 0.857 16 K HN 0.504 nan 8.250 nan 0.000 0.514 17 E N 1.327 121.572 120.200 0.075 0.000 2.349 17 E HA 0.164 4.514 4.350 -0.000 0.000 0.265 17 E C -0.745 175.935 176.600 0.133 0.000 1.064 17 E CA -0.668 55.802 56.400 0.116 0.000 0.886 17 E CB 1.475 31.248 29.700 0.122 0.000 1.036 17 E HN -0.057 nan 8.360 nan 0.000 0.413 18 V N 2.514 122.521 119.914 0.157 0.000 2.588 18 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 18 V C -0.063 176.116 176.094 0.143 0.000 1.042 18 V CA -1.107 61.275 62.300 0.136 0.000 0.877 18 V CB 1.490 33.352 31.823 0.065 0.000 0.996 18 V HN 0.740 nan 8.190 nan 0.000 0.425 19 R N 4.564 125.128 120.500 0.107 0.000 2.265 19 R HA 0.582 4.922 4.340 -0.000 0.000 0.314 19 R C 0.454 176.632 176.300 -0.202 0.000 1.053 19 R CA -0.486 55.477 56.100 -0.229 0.000 0.931 19 R CB 0.619 30.695 30.300 -0.373 0.000 1.024 19 R HN 0.824 nan 8.270 nan 0.000 0.457 20 I N -2.714 117.704 120.570 -0.254 0.000 3.941 20 I HA 0.346 4.516 4.170 -0.000 0.000 0.321 20 I C -0.172 175.838 176.117 -0.178 0.000 1.284 20 I CA 0.068 61.269 61.300 -0.165 0.000 1.226 20 I CB 0.152 38.075 38.000 -0.129 0.000 1.045 20 I HN 0.553 nan 8.210 nan 0.000 0.420 21 D N 1.035 121.278 120.400 -0.262 0.000 3.561 21 D HA 0.093 4.733 4.640 -0.000 0.000 0.302 21 D C 0.734 176.876 176.300 -0.263 0.000 1.417 21 D CA 0.336 54.207 54.000 -0.215 0.000 0.994 21 D CB 0.704 41.392 40.800 -0.188 0.000 1.358 21 D HN 0.218 nan 8.370 nan 0.000 0.626 22 E N -0.042 120.029 120.200 -0.214 0.000 2.060 22 E HA 0.066 4.416 4.350 -0.000 0.000 0.189 22 E C 0.879 177.331 176.600 -0.247 0.000 0.974 22 E CA 0.939 57.230 56.400 -0.183 0.000 0.808 22 E CB 0.086 29.727 29.700 -0.097 0.000 0.768 22 E HN 0.217 nan 8.360 nan 0.000 0.453 23 N N 0.558 119.110 118.700 -0.247 0.000 2.171 23 N HA 0.228 4.968 4.740 -0.000 0.000 0.212 23 N C -0.223 175.105 175.510 -0.303 0.000 1.184 23 N CA -0.215 52.728 53.050 -0.179 0.000 0.888 23 N CB 0.944 39.425 38.487 -0.011 0.000 1.038 23 N HN 0.259 nan 8.380 nan 0.000 0.517 24 I N -1.332 118.941 120.570 -0.495 0.000 2.359 24 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 24 I C -1.073 174.566 176.117 -0.796 0.000 0.987 24 I CA -0.655 60.380 61.300 -0.443 0.000 1.225 24 I CB 0.666 38.518 38.000 -0.246 0.000 1.366 24 I HN -0.278 nan 8.210 nan 0.000 0.466 25 F N 2.348 121.960 119.950 -0.564 0.000 2.639 25 F HA 0.739 5.266 4.527 -0.000 0.000 0.339 25 F C 0.349 175.823 175.800 -0.542 0.000 1.071 25 F CA -0.684 56.961 58.000 -0.592 0.000 0.994 25 F CB 2.305 40.834 39.000 -0.784 0.000 1.341 25 F HN 0.593 nan 8.300 nan 0.000 0.498 26 T N 0.235 114.745 114.554 -0.075 0.000 2.886 26 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 26 T C -1.372 173.390 174.700 0.104 0.000 1.012 26 T CA -0.701 61.398 62.100 -0.001 0.000 0.982 26 T CB 1.542 70.411 68.868 0.001 0.000 1.018 26 T HN 0.651 nan 8.240 nan 0.000 0.451 27 L N 1.798 123.111 121.223 0.151 0.000 2.410 27 L HA 0.595 4.935 4.340 -0.000 0.000 0.270 27 L C -0.651 176.285 176.870 0.110 0.000 0.983 27 L CA -0.705 54.227 54.840 0.153 0.000 0.822 27 L CB 2.204 44.382 42.059 0.199 0.000 1.285 27 L HN 0.882 nan 8.230 nan 0.000 0.409 28 E N 4.356 124.615 120.200 0.097 0.000 2.151 28 E HA 0.352 4.701 4.350 -0.000 0.000 0.275 28 E C -1.201 175.455 176.600 0.093 0.000 0.936 28 E CA -0.726 55.731 56.400 0.095 0.000 0.777 28 E CB 1.318 31.062 29.700 0.074 0.000 1.108 28 E HN 0.314 nan 8.360 nan 0.000 0.401 29 K N 2.518 122.987 120.400 0.114 0.000 2.281 29 K HA 0.290 4.610 4.320 -0.000 0.000 0.242 29 K C -0.868 175.758 176.600 0.044 0.000 0.971 29 K CA -0.812 55.535 56.287 0.101 0.000 0.834 29 K CB 1.559 34.166 32.500 0.178 0.000 1.181 29 K HN 0.578 nan 8.250 nan 0.000 0.435 30 D N 0.384 120.783 120.400 -0.002 0.000 2.256 30 D HA 0.431 5.071 4.640 -0.000 0.000 0.250 30 D C 0.205 176.425 176.300 -0.133 0.000 1.093 30 D CA 0.860 54.819 54.000 -0.070 0.000 0.882 30 D CB 0.975 41.736 40.800 -0.064 0.000 1.185 30 D HN 0.653 nan 8.370 nan 0.000 0.437 31 G N 2.165 110.806 108.800 -0.265 0.000 2.699 31 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 31 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 31 G C -1.085 173.532 174.900 -0.472 0.000 1.301 31 G CA -0.853 43.998 45.100 -0.414 0.000 0.816 31 G HN 0.384 nan 8.290 nan 0.000 0.595 32 Y N 0.957 120.984 120.300 -0.454 0.000 2.539 32 Y HA 0.591 5.141 4.550 -0.000 0.000 0.352 32 Y C 1.324 176.928 175.900 -0.494 0.000 1.004 32 Y CA -0.295 57.251 58.100 -0.923 0.000 1.278 32 Y CB 0.794 38.293 38.460 -1.602 0.000 1.136 32 Y HN 0.561 nan 8.280 nan 0.000 0.528 33 R N 1.105 121.692 120.500 0.145 0.000 2.598 33 R HA 0.699 5.039 4.340 -0.000 0.000 0.279 33 R C -1.149 175.492 176.300 0.568 0.000 0.984 33 R CA -0.834 55.409 56.100 0.238 0.000 0.999 33 R CB 1.358 31.749 30.300 0.151 0.000 1.114 33 R HN 0.379 nan 8.270 nan 0.000 0.493 34 V N 3.640 123.749 119.914 0.324 0.000 2.384 34 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 34 V C -1.109 175.056 176.094 0.119 0.000 1.020 34 V CA -0.576 61.967 62.300 0.405 0.000 0.850 34 V CB 0.933 33.139 31.823 0.637 0.000 0.987 34 V HN 0.592 nan 8.190 nan 0.000 0.436 35 Y N 4.268 124.686 120.300 0.196 0.000 2.485 35 Y HA 0.616 5.165 4.550 -0.000 0.000 0.345 35 Y C -1.510 174.429 175.900 0.064 0.000 0.998 35 Y CA -1.985 56.186 58.100 0.118 0.000 1.059 35 Y CB 1.484 40.002 38.460 0.097 0.000 1.234 35 Y HN 0.536 nan 8.280 nan 0.000 0.461 39 I N 3.545 124.133 120.570 0.030 0.000 2.353 39 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 39 I C -1.895 174.240 176.117 0.030 0.000 0.992 39 I CA -2.029 59.286 61.300 0.025 0.000 1.268 39 I CB 0.947 38.959 38.000 0.021 0.000 1.387 39 I HN -0.068 nan 8.210 nan 0.000 0.478 43 V N -0.629 119.218 119.914 -0.113 0.000 2.638 43 V HA 0.967 5.086 4.120 -0.000 0.000 0.306 43 V C -0.810 175.218 176.094 -0.109 0.000 1.052 43 V CA -0.730 61.479 62.300 -0.150 0.000 0.885 43 V CB 1.897 33.590 31.823 -0.218 0.000 0.999 43 V HN 0.686 nan 8.190 nan 0.000 0.424 44 R N 2.684 123.127 120.500 -0.094 0.000 2.774 44 R HA 0.638 4.977 4.340 -0.000 0.000 0.272 44 R C -0.216 176.061 176.300 -0.039 0.000 1.000 44 R CA -0.942 55.123 56.100 -0.059 0.000 0.906 44 R CB 1.892 32.162 30.300 -0.051 0.000 1.227 44 R HN 0.518 nan 8.270 nan 0.000 0.468 45 K N 0.478 120.871 120.400 -0.011 0.000 2.062 45 K HA 0.055 4.374 4.320 -0.000 0.000 0.205 45 K C 0.036 176.655 176.600 0.033 0.000 1.051 45 K CA 1.887 58.179 56.287 0.008 0.000 0.941 45 K CB 0.117 32.630 32.500 0.021 0.000 0.719 45 K HN 0.810 nan 8.250 nan 0.000 0.440 46 T N -1.941 112.645 114.554 0.054 0.000 2.812 46 T HA 0.334 4.684 4.350 -0.000 0.000 0.294 46 T C -0.357 174.351 174.700 0.014 0.000 1.159 46 T CA -0.950 61.205 62.100 0.093 0.000 1.008 46 T CB 1.355 70.364 68.868 0.236 0.000 1.289 46 T HN -0.174 nan 8.240 nan 0.000 0.514 47 K N 0.154 120.482 120.400 -0.120 0.000 2.878 47 K HA 0.316 4.636 4.320 -0.000 0.000 0.242 47 K C -0.976 175.157 176.600 -0.778 0.000 0.985 47 K CA 0.306 56.334 56.287 -0.431 0.000 1.168 47 K CB -0.551 31.620 32.500 -0.548 0.000 0.993 47 K HN 0.323 nan 8.250 nan 0.000 0.476 51 K N 0.741 121.081 120.400 -0.100 0.000 2.511 51 K HA -0.038 4.282 4.320 -0.000 0.000 0.277 51 K C 0.792 177.343 176.600 -0.081 0.000 1.025 51 K CA 1.045 57.214 56.287 -0.197 0.000 1.112 51 K CB 0.672 32.863 32.500 -0.515 0.000 0.859 51 K HN 0.166 nan 8.250 nan 0.000 0.485 52 S N 2.494 118.170 115.700 -0.041 0.000 2.492 52 S HA 0.239 4.709 4.470 -0.000 0.000 0.218 52 S C 0.453 175.079 174.600 0.042 0.000 1.016 52 S CA 0.614 58.825 58.200 0.018 0.000 0.916 52 S CB 0.158 63.349 63.200 -0.016 0.000 0.791 52 S HN 0.943 nan 8.310 nan 0.000 0.513 53 G N -0.757 108.047 108.800 0.007 0.000 2.327 53 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 53 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 53 G C -1.501 173.398 174.900 -0.002 0.000 1.290 53 G CA -0.340 44.782 45.100 0.036 0.000 0.857 53 G HN 0.179 nan 8.290 nan 0.000 0.520 54 T N -0.071 114.499 114.554 0.028 0.000 2.887 54 T HA 0.886 5.236 4.350 -0.000 0.000 0.288 54 T C 0.005 174.731 174.700 0.043 0.000 1.021 54 T CA 0.440 62.550 62.100 0.017 0.000 1.000 54 T CB 1.567 70.454 68.868 0.032 0.000 1.034 54 T HN 1.825 nan 8.240 nan 0.000 0.467 55 A N 2.120 124.955 122.820 0.025 0.000 2.588 55 A HA 0.841 5.161 4.320 -0.000 0.000 0.290 55 A C -1.672 175.951 177.584 0.065 0.000 1.136 55 A CA -0.912 51.177 52.037 0.087 0.000 0.681 55 A CB 1.516 20.581 19.000 0.109 0.000 1.282 55 A HN 0.737 nan 8.150 nan 0.000 0.421 56 E N 0.111 120.384 120.200 0.120 0.000 2.260 56 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 56 E C -1.379 175.294 176.600 0.122 0.000 0.887 56 E CA -0.743 55.710 56.400 0.089 0.000 0.777 56 E CB 2.307 32.049 29.700 0.070 0.000 1.205 56 E HN 0.407 nan 8.360 nan 0.000 0.414 57 V N 4.287 124.255 119.914 0.090 0.000 2.485 57 V HA -0.073 4.047 4.120 -0.000 0.000 0.287 57 V C 0.936 177.070 176.094 0.067 0.000 1.022 57 V CA 0.357 62.713 62.300 0.092 0.000 1.067 57 V CB 0.869 32.717 31.823 0.042 0.000 0.967 57 V HN 0.741 nan 8.190 nan 0.000 0.479 58 Q N 3.339 123.176 119.800 0.062 0.000 2.297 58 Q HA 0.191 4.531 4.340 -0.000 0.000 0.203 58 Q C 0.686 176.695 176.000 0.015 0.000 0.931 58 Q CA 0.667 56.488 55.803 0.030 0.000 0.885 58 Q CB 0.620 29.369 28.738 0.017 0.000 0.991 58 Q HN 0.742 nan 8.270 nan 0.000 0.498 59 K N -0.068 120.342 120.400 0.017 0.000 2.527 59 K HA 0.559 4.879 4.320 -0.000 0.000 0.260 59 K C -1.995 174.610 176.600 0.010 0.000 0.937 59 K CA -0.542 55.746 56.287 0.003 0.000 0.826 59 K CB 1.908 34.405 32.500 -0.004 0.000 1.359 59 K HN 0.040 nan 8.250 nan 0.000 0.434 60 L N 3.668 124.886 121.223 -0.010 0.000 2.436 60 L HA 0.486 4.825 4.340 -0.000 0.000 0.268 60 L C -1.825 175.013 176.870 -0.054 0.000 0.974 60 L CA -0.135 54.706 54.840 0.001 0.000 0.826 60 L CB 1.827 43.894 42.059 0.014 0.000 1.291 60 L HN 0.822 nan 8.230 nan 0.000 0.406 61 Q N 3.244 123.061 119.800 0.029 0.000 2.389 61 Q HA 0.507 4.847 4.340 -0.000 0.000 0.277 61 Q C -2.066 174.104 176.000 0.283 0.000 1.082 61 Q CA -0.893 54.934 55.803 0.039 0.000 0.810 61 Q CB 2.087 30.864 28.738 0.065 0.000 1.374 61 Q HN 0.476 nan 8.270 nan 0.000 0.422 62 W N 1.208 122.575 121.300 0.111 0.000 2.573 62 W HA 0.639 5.299 4.660 -0.000 0.000 0.326 62 W C -0.440 176.181 176.519 0.170 0.000 1.049 62 W CA -0.559 56.899 57.345 0.188 0.000 1.220 62 W CB 1.819 31.317 29.460 0.064 0.000 1.373 62 W HN 0.923 nan 8.180 nan 0.000 0.507 63 E N 1.333 121.815 120.200 0.470 0.000 2.597 63 E HA 0.168 4.518 4.350 -0.000 0.000 0.310 63 E C -1.037 175.708 176.600 0.242 0.000 0.970 63 E CA -0.340 56.239 56.400 0.299 0.000 0.819 63 E CB 0.832 30.647 29.700 0.191 0.000 1.267 63 E HN 0.534 nan 8.360 nan 0.000 0.411 64 E N 2.812 123.139 120.200 0.212 0.000 2.222 64 E HA -0.275 4.075 4.350 -0.000 0.000 0.189 64 E C 0.686 177.288 176.600 0.004 0.000 1.415 64 E CA 0.863 57.330 56.400 0.111 0.000 0.689 64 E CB -1.423 28.317 29.700 0.066 0.000 1.107 64 E HN 1.066 nan 8.360 nan 0.000 0.350 65 G N 0.346 109.086 108.800 -0.100 0.000 2.216 65 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.269 65 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.269 65 G C 0.333 174.901 174.900 -0.552 0.000 0.981 65 G CA 1.263 46.007 45.100 -0.592 0.000 0.658 65 G HN 0.411 nan 8.290 nan 0.000 0.539 66 R N -0.959 119.406 120.500 -0.224 0.000 2.892 66 R HA 0.732 5.072 4.340 -0.000 0.000 0.265 66 R C -0.690 175.668 176.300 0.098 0.000 1.025 66 R CA -0.125 55.920 56.100 -0.090 0.000 0.982 66 R CB 1.808 32.103 30.300 -0.008 0.000 1.185 66 R HN 0.162 nan 8.270 nan 0.000 0.484 67 T N 1.213 115.861 114.554 0.158 0.000 2.881 67 T HA 0.537 4.887 4.350 -0.000 0.000 0.290 67 T C -1.076 173.778 174.700 0.257 0.000 1.000 67 T CA -0.713 61.597 62.100 0.352 0.000 0.978 67 T CB 0.905 70.058 68.868 0.475 0.000 0.997 67 T HN 0.531 nan 8.240 nan 0.000 0.443 68 I N 7.329 128.041 120.570 0.238 0.000 2.436 68 I HA 0.676 4.846 4.170 -0.000 0.000 0.289 68 I C -0.938 175.254 176.117 0.126 0.000 1.010 68 I CA -1.482 59.910 61.300 0.153 0.000 1.098 68 I CB 1.121 39.190 38.000 0.115 0.000 1.266 68 I HN 0.792 nan 8.210 nan 0.000 0.434 69 I N 3.457 124.077 120.570 0.082 0.000 2.648 69 I HA 0.616 4.786 4.170 -0.000 0.000 0.304 69 I C -0.850 175.313 176.117 0.076 0.000 1.009 69 I CA -0.432 60.893 61.300 0.042 0.000 1.114 69 I CB 2.217 40.148 38.000 -0.114 0.000 1.293 69 I HN 0.401 nan 8.210 nan 0.000 0.449 70 T N 4.691 119.279 114.554 0.058 0.000 2.809 70 T HA 0.512 4.862 4.350 -0.000 0.000 0.296 70 T C -0.931 173.811 174.700 0.070 0.000 1.015 70 T CA -0.349 61.760 62.100 0.014 0.000 0.954 70 T CB 0.394 69.251 68.868 -0.018 0.000 0.950 70 T HN 0.594 nan 8.240 nan 0.000 0.450 71 Y N 0.418 120.736 120.300 0.030 0.000 2.562 71 Y HA 0.746 5.296 4.550 -0.000 0.000 0.343 71 Y C -0.284 175.676 175.900 0.101 0.000 1.025 71 Y CA -1.612 56.512 58.100 0.041 0.000 1.082 71 Y CB 1.415 39.883 38.460 0.013 0.000 1.264 71 Y HN 0.350 nan 8.280 nan 0.000 0.478 72 K N 3.303 123.842 120.400 0.231 0.000 2.316 72 K HA 0.386 4.706 4.320 -0.000 0.000 0.267 72 K C -1.591 175.173 176.600 0.274 0.000 1.025 72 K CA -0.826 55.557 56.287 0.160 0.000 0.896 72 K CB 0.902 33.453 32.500 0.085 0.000 1.124 72 K HN 0.849 nan 8.250 nan 0.000 0.451 73 L N 5.407 126.838 121.223 0.347 0.000 2.456 73 L HA 0.070 4.410 4.340 -0.000 0.000 0.277 73 L C 1.168 178.153 176.870 0.192 0.000 1.124 73 L CA 0.790 55.828 54.840 0.331 0.000 0.880 73 L CB 0.826 43.148 42.059 0.437 0.000 1.192 73 L HN 0.836 nan 8.230 nan 0.000 0.463 74 T N -0.721 113.918 114.554 0.140 0.000 3.081 74 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 74 T C 0.369 175.119 174.700 0.083 0.000 1.100 74 T CA 0.393 62.551 62.100 0.096 0.000 1.038 74 T CB -0.242 68.671 68.868 0.074 0.000 0.962 74 T HN 0.679 nan 8.240 nan 0.000 0.516 75 S N -0.058 115.697 115.700 0.091 0.000 2.614 75 S HA 0.586 5.055 4.470 -0.000 0.000 0.280 75 S C -1.906 172.745 174.600 0.085 0.000 1.111 75 S CA -1.214 57.034 58.200 0.079 0.000 0.847 75 S CB 0.765 64.007 63.200 0.070 0.000 1.079 75 S HN 0.092 nan 8.310 nan 0.000 0.452 76 L N 2.363 123.634 121.223 0.080 0.000 2.325 76 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 76 L C 1.026 177.961 176.870 0.109 0.000 1.023 76 L CA -0.345 54.545 54.840 0.084 0.000 0.811 76 L CB 1.157 43.254 42.059 0.064 0.000 1.249 76 L HN 1.043 nan 8.230 nan 0.000 0.431 77 H N 0.714 119.791 119.070 0.011 0.000 2.935 77 H HA 0.224 4.780 4.556 -0.000 0.000 0.326 77 H C 0.330 175.664 175.328 0.010 0.000 1.164 77 H CA 0.950 57.004 56.048 0.009 0.000 1.661 77 H CB 0.342 30.108 29.762 0.005 0.000 1.650 77 H HN 0.548 nan 8.280 nan 0.000 0.801 78 S N 1.308 117.007 115.700 -0.003 0.000 4.175 78 S HA 0.115 4.584 4.470 -0.000 0.000 0.193 78 S C -0.349 174.250 174.600 -0.001 0.000 1.373 78 S CA -0.107 58.056 58.200 -0.061 0.000 0.908 78 S CB -0.764 62.452 63.200 0.027 0.000 1.547 78 S HN 0.392 nan 8.310 nan 0.000 0.440 79 V N 3.815 123.724 119.914 -0.008 0.000 2.377 79 V HA 0.137 4.256 4.120 -0.000 0.000 0.254 79 V C 0.474 176.568 176.094 0.000 0.000 1.060 79 V CA -0.409 61.896 62.300 0.008 0.000 1.068 79 V CB -0.708 31.123 31.823 0.013 0.000 1.113 79 V HN 0.632 nan 8.190 nan 0.000 0.484 80 N N 5.141 123.845 118.700 0.006 0.000 2.260 80 N HA 0.360 5.100 4.740 -0.000 0.000 0.230 80 N C -0.512 175.001 175.510 0.005 0.000 1.323 80 N CA 0.063 53.115 53.050 0.003 0.000 0.897 80 N CB 0.688 39.179 38.487 0.007 0.000 1.146 80 N HN 0.680 nan 8.380 nan 0.000 0.460 81 L N 0.000 121.225 121.223 0.004 0.000 2.949 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 81 L CA 0.000 54.843 54.840 0.005 0.000 0.813 81 L CB 0.000 42.060 42.059 0.002 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502