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 1ruw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDPKFEAAYD FPGSGSSSEL PLKKGDIVFI SRDEPSGWSL AKLLDGSKEG DATA SEQUENCE WVPTAYMTPY KDTRNTVPV 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.550 176.600 -0.084 0.000 0.000 1 K CA 0.000 56.234 56.287 -0.088 0.000 0.000 1 K CB 0.000 32.424 32.500 -0.126 0.000 0.000 2 D N -1.582 118.777 120.400 -0.068 0.000 3.577 2 D HA -0.090 4.550 4.640 0.000 0.000 0.184 2 D C -2.564 173.868 176.300 0.220 0.000 0.467 2 D CA 0.063 53.974 54.000 -0.149 0.000 0.751 2 D CB -1.409 39.311 40.800 -0.134 0.000 1.577 2 D HN 0.331 nan 8.370 nan 0.000 0.505 3 P HA 0.281 nan 4.420 nan 0.000 0.275 3 P C -0.836 176.741 177.300 0.462 0.000 1.227 3 P CA 0.051 63.349 63.100 0.330 0.000 0.781 3 P CB 1.091 32.994 31.700 0.339 0.000 0.906 4 K N 2.285 122.837 120.400 0.254 0.000 2.156 4 K HA 0.530 4.850 4.320 0.000 0.000 0.271 4 K C -0.605 175.998 176.600 0.005 0.000 0.995 4 K CA -0.346 56.026 56.287 0.141 0.000 0.890 4 K CB 0.879 33.403 32.500 0.040 0.000 1.073 4 K HN 0.385 nan 8.250 nan 0.000 0.454 5 F N 0.652 120.621 119.950 0.033 0.000 2.576 5 F HA 0.252 4.779 4.527 -0.000 0.000 0.313 5 F C 0.107 175.919 175.800 0.021 0.000 1.078 5 F CA -0.842 57.199 58.000 0.069 0.000 0.921 5 F CB 2.197 41.237 39.000 0.066 0.000 1.232 5 F HN 0.448 nan 8.300 nan 0.000 0.459 6 E N 1.614 121.952 120.200 0.230 0.000 2.179 6 E HA 0.688 5.038 4.350 0.000 0.000 0.275 6 E C -1.037 175.667 176.600 0.174 0.000 0.945 6 E CA -0.950 55.538 56.400 0.147 0.000 0.792 6 E CB 1.606 31.419 29.700 0.189 0.000 1.125 6 E HN 0.722 nan 8.360 nan 0.000 0.397 7 A N 3.182 126.081 122.820 0.130 0.000 2.451 7 A HA 0.400 4.720 4.320 0.000 0.000 0.266 7 A C 0.626 178.270 177.584 0.100 0.000 1.119 7 A CA 0.542 52.670 52.037 0.152 0.000 0.786 7 A CB 0.547 19.636 19.000 0.147 0.000 1.061 7 A HN 0.741 nan 8.150 nan 0.000 0.503 8 A N 2.754 125.650 122.820 0.127 0.000 2.238 8 A HA 0.482 4.802 4.320 0.000 0.000 0.210 8 A C 0.105 177.496 177.584 -0.322 0.000 1.179 8 A CA 0.556 52.576 52.037 -0.027 0.000 0.827 8 A CB 0.044 19.087 19.000 0.071 0.000 0.856 8 A HN 0.777 nan 8.150 nan 0.000 0.488 9 Y N -0.716 119.434 120.300 -0.250 0.000 2.562 9 Y HA 0.356 4.906 4.550 0.000 0.000 0.345 9 Y C -0.849 174.901 175.900 -0.251 0.000 1.045 9 Y CA -1.493 56.336 58.100 -0.451 0.000 1.028 9 Y CB 1.154 38.836 38.460 -1.298 0.000 1.297 9 Y HN 0.000 nan 8.280 nan 0.000 0.463 10 D N 1.753 122.157 120.400 0.006 0.000 2.455 10 D HA 0.017 4.657 4.640 0.000 0.000 0.241 10 D C -0.947 175.514 176.300 0.270 0.000 1.138 10 D CA 0.731 54.795 54.000 0.107 0.000 0.877 10 D CB 0.545 41.391 40.800 0.077 0.000 1.187 10 D HN 0.327 nan 8.370 nan 0.000 0.451 11 F N 4.622 124.681 119.950 0.181 0.000 2.564 11 F HA 0.302 4.829 4.527 0.000 0.000 0.368 11 F C -1.982 173.927 175.800 0.181 0.000 1.127 11 F CA -2.524 55.642 58.000 0.276 0.000 1.170 11 F CB 1.488 40.698 39.000 0.350 0.000 1.397 11 F HN 0.081 nan 8.300 nan 0.000 0.493 12 P HA 0.131 nan 4.420 nan 0.000 0.221 12 P C 0.859 177.871 177.300 -0.481 0.000 1.150 12 P CA 1.589 64.552 63.100 -0.228 0.000 0.800 12 P CB 0.162 31.818 31.700 -0.074 0.000 0.787 13 G N 0.301 108.625 108.800 -0.794 0.000 2.642 13 G HA2 -0.187 3.774 3.960 0.000 0.000 0.231 13 G HA3 -0.187 3.774 3.960 0.000 0.000 0.231 13 G C 0.438 175.242 174.900 -0.161 0.000 1.338 13 G CA 0.341 45.062 45.100 -0.632 0.000 0.883 13 G HN 0.445 nan 8.290 nan 0.000 0.570 14 S N -1.452 114.209 115.700 -0.064 0.000 2.819 14 S HA 0.517 4.987 4.470 0.000 0.000 0.249 14 S C 1.800 176.389 174.600 -0.019 0.000 1.030 14 S CA 1.102 59.297 58.200 -0.008 0.000 1.052 14 S CB 0.781 64.006 63.200 0.042 0.000 1.017 14 S HN 2.897 nan 8.310 nan 0.000 0.576 15 G N 1.470 110.245 108.800 -0.042 0.000 2.147 15 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 15 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 15 G C 0.033 174.923 174.900 -0.016 0.000 1.005 15 G CA 0.260 45.343 45.100 -0.030 0.000 0.713 15 G HN 0.991 nan 8.290 nan 0.000 0.515 16 S N -0.412 115.282 115.700 -0.010 0.000 2.545 16 S HA 0.569 5.039 4.470 0.000 0.000 0.275 16 S C 1.716 176.320 174.600 0.007 0.000 1.299 16 S CA 0.880 59.076 58.200 -0.006 0.000 1.048 16 S CB 1.374 64.564 63.200 -0.016 0.000 0.938 16 S HN 0.940 nan 8.310 nan 0.000 0.496 17 S N 3.617 119.321 115.700 0.007 0.000 2.419 17 S HA -0.090 4.381 4.470 0.000 0.000 0.235 17 S C 1.792 176.417 174.600 0.041 0.000 1.019 17 S CA 1.816 60.027 58.200 0.018 0.000 0.982 17 S CB -0.402 62.806 63.200 0.012 0.000 0.789 17 S HN 0.771 nan 8.310 nan 0.000 0.490 18 S N 0.886 116.614 115.700 0.047 0.000 2.489 18 S HA 0.107 4.577 4.470 0.000 0.000 0.228 18 S C 0.501 175.207 174.600 0.176 0.000 0.995 18 S CA 0.289 58.556 58.200 0.111 0.000 0.934 18 S CB -0.036 63.198 63.200 0.057 0.000 0.771 18 S HN 0.638 nan 8.310 nan 0.000 0.522 19 E N 0.550 120.829 120.200 0.133 0.000 2.318 19 E HA 0.396 4.746 4.350 0.000 0.000 0.265 19 E C -0.998 175.731 176.600 0.216 0.000 1.069 19 E CA -0.507 56.040 56.400 0.245 0.000 0.893 19 E CB 0.861 30.704 29.700 0.238 0.000 1.076 19 E HN -0.028 nan 8.360 nan 0.000 0.414 20 L N 3.669 125.093 121.223 0.334 0.000 2.337 20 L HA 0.367 4.707 4.340 0.000 0.000 0.269 20 L C -2.649 174.414 176.870 0.320 0.000 1.018 20 L CA -2.197 52.785 54.840 0.236 0.000 0.876 20 L CB 0.903 43.065 42.059 0.171 0.000 1.236 20 L HN 0.244 nan 8.230 nan 0.000 0.436 21 P HA 0.183 nan 4.420 nan 0.000 0.265 21 P C -1.021 176.362 177.300 0.138 0.000 1.193 21 P CA 0.327 63.417 63.100 -0.016 0.000 0.765 21 P CB 0.553 32.190 31.700 -0.106 0.000 0.823 22 L N 2.687 124.046 121.223 0.227 0.000 2.371 22 L HA 0.498 4.839 4.340 0.000 0.000 0.262 22 L C 0.235 177.198 176.870 0.155 0.000 1.006 22 L CA -1.169 53.792 54.840 0.202 0.000 0.818 22 L CB 2.158 44.380 42.059 0.272 0.000 1.354 22 L HN 0.145 nan 8.230 nan 0.000 0.415 23 K N 1.532 121.988 120.400 0.095 0.000 2.098 23 K HA 0.302 4.622 4.320 0.000 0.000 0.258 23 K C -0.458 176.179 176.600 0.061 0.000 0.973 23 K CA -0.767 55.559 56.287 0.066 0.000 0.898 23 K CB 1.626 34.145 32.500 0.032 0.000 1.057 23 K HN 0.422 nan 8.250 nan 0.000 0.447 24 K N 0.347 120.768 120.400 0.035 0.000 2.491 24 K HA -0.051 4.269 4.320 0.000 0.000 0.279 24 K C 0.689 177.291 176.600 0.004 0.000 1.026 24 K CA 1.496 57.785 56.287 0.004 0.000 1.070 24 K CB -0.137 32.333 32.500 -0.050 0.000 0.887 24 K HN 0.819 nan 8.250 nan 0.000 0.481 25 G N 3.296 112.104 108.800 0.013 0.000 2.213 25 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 25 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 25 G C -0.349 174.546 174.900 -0.007 0.000 0.992 25 G CA 0.006 45.112 45.100 0.011 0.000 0.632 25 G HN 0.706 nan 8.290 nan 0.000 0.511 26 D N 0.725 121.126 120.400 0.000 0.000 2.455 26 D HA 0.461 5.101 4.640 0.000 0.000 0.241 26 D C 0.741 177.001 176.300 -0.067 0.000 1.138 26 D CA 0.495 54.480 54.000 -0.026 0.000 0.877 26 D CB 0.812 41.621 40.800 0.016 0.000 1.187 26 D HN 0.402 nan 8.370 nan 0.000 0.451 27 I N 2.011 122.480 120.570 -0.169 0.000 2.404 27 I HA 0.357 4.527 4.170 0.000 0.000 0.293 27 I C 0.075 176.040 176.117 -0.253 0.000 0.992 27 I CA -0.864 60.264 61.300 -0.286 0.000 1.149 27 I CB 1.635 39.264 38.000 -0.617 0.000 1.315 27 I HN 0.083 nan 8.210 nan 0.000 0.446 28 V N 1.830 121.629 119.914 -0.192 0.000 3.130 28 V HA 0.593 4.713 4.120 0.000 0.000 0.310 28 V C -0.793 175.192 176.094 -0.180 0.000 1.158 28 V CA -0.945 61.249 62.300 -0.177 0.000 1.029 28 V CB 1.893 33.705 31.823 -0.018 0.000 1.057 28 V HN 0.394 nan 8.190 nan 0.000 0.436 29 F N 2.017 121.996 119.950 0.049 0.000 2.389 29 F HA 0.662 5.189 4.527 0.001 0.000 0.337 29 F C 0.374 176.205 175.800 0.052 0.000 1.112 29 F CA -0.850 57.196 58.000 0.078 0.000 1.192 29 F CB 0.972 39.992 39.000 0.035 0.000 1.185 29 F HN 0.251 nan 8.300 nan 0.000 0.552 30 I N 1.963 122.706 120.570 0.288 0.000 2.389 30 I HA 0.155 4.326 4.170 0.000 0.000 0.288 30 I C 0.710 176.858 176.117 0.053 0.000 0.999 30 I CA -0.315 61.018 61.300 0.056 0.000 1.129 30 I CB 1.557 39.439 38.000 -0.196 0.000 1.288 30 I HN 0.714 nan 8.210 nan 0.000 0.444 31 S N 6.178 121.862 115.700 -0.026 0.000 2.483 31 S HA 0.303 4.773 4.470 0.000 0.000 0.221 31 S C 0.831 175.412 174.600 -0.032 0.000 1.030 31 S CA -0.084 58.096 58.200 -0.033 0.000 0.925 31 S CB 0.587 63.745 63.200 -0.070 0.000 0.795 31 S HN 0.654 nan 8.310 nan 0.000 0.511 32 R N 0.236 120.700 120.500 -0.060 0.000 2.771 32 R HA 0.557 4.897 4.340 0.000 0.000 0.274 32 R C -2.076 174.259 176.300 0.057 0.000 0.987 32 R CA -0.513 55.597 56.100 0.016 0.000 0.908 32 R CB 1.657 31.993 30.300 0.061 0.000 1.213 32 R HN 0.160 nan 8.270 nan 0.000 0.468 33 D N 1.496 121.960 120.400 0.105 0.000 2.479 33 D HA 0.129 4.769 4.640 0.000 0.000 0.246 33 D C -1.031 175.343 176.300 0.125 0.000 1.336 33 D CA -0.224 53.832 54.000 0.094 0.000 0.967 33 D CB 1.408 42.214 40.800 0.010 0.000 1.275 33 D HN 0.306 nan 8.370 nan 0.000 0.577 34 E N 2.715 123.020 120.200 0.175 0.000 2.222 34 E HA 0.287 4.637 4.350 0.000 0.000 0.272 34 E C -1.528 175.098 176.600 0.044 0.000 0.982 34 E CA -1.733 54.730 56.400 0.105 0.000 0.842 34 E CB 1.960 31.704 29.700 0.073 0.000 1.144 34 E HN 0.273 nan 8.360 nan 0.000 0.397 35 P HA -0.137 nan 4.420 nan 0.000 0.222 35 P C 1.105 178.393 177.300 -0.020 0.000 1.147 35 P CA 1.028 64.125 63.100 -0.005 0.000 0.790 35 P CB 0.156 31.853 31.700 -0.005 0.000 0.780 36 S N -0.991 114.708 115.700 -0.002 0.000 2.465 36 S HA 0.033 4.503 4.470 0.000 0.000 0.241 36 S C 1.720 176.277 174.600 -0.072 0.000 1.000 36 S CA 1.048 59.258 58.200 0.017 0.000 0.964 36 S CB -1.517 61.753 63.200 0.117 0.000 0.763 36 S HN 0.348 nan 8.310 nan 0.000 0.512 37 G N -0.720 108.013 108.800 -0.112 0.000 2.144 37 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 37 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 37 G C -0.343 174.314 174.900 -0.404 0.000 0.988 37 G CA -0.233 44.701 45.100 -0.277 0.000 0.659 37 G HN 0.504 nan 8.290 nan 0.000 0.522 38 W N 0.701 121.945 121.300 -0.094 0.000 2.551 38 W HA 0.730 5.390 4.660 -0.000 0.000 0.330 38 W C 0.347 176.986 176.519 0.200 0.000 1.063 38 W CA -0.653 56.689 57.345 -0.005 0.000 1.222 38 W CB 1.985 31.385 29.460 -0.100 0.000 1.349 38 W HN 0.122 nan 8.180 nan 0.000 0.536 39 S N 2.449 118.435 115.700 0.476 0.000 2.503 39 S HA 0.466 4.936 4.470 0.000 0.000 0.301 39 S C -1.324 173.363 174.600 0.145 0.000 1.087 39 S CA -0.737 57.627 58.200 0.273 0.000 1.042 39 S CB 1.267 64.453 63.200 -0.024 0.000 1.043 39 S HN 0.356 nan 8.310 nan 0.000 0.489 40 L N 3.789 124.828 121.223 -0.306 0.000 2.268 40 L HA 0.658 4.998 4.340 0.000 0.000 0.289 40 L C 0.022 176.682 176.870 -0.351 0.000 1.064 40 L CA -0.052 54.306 54.840 -0.804 0.000 0.824 40 L CB -0.294 41.061 42.059 -1.173 0.000 1.202 40 L HN 0.741 nan 8.230 nan 0.000 0.433 41 A N 5.421 128.102 122.820 -0.232 0.000 2.312 41 A HA 0.714 5.034 4.320 0.000 0.000 0.328 41 A C -0.522 177.033 177.584 -0.049 0.000 1.158 41 A CA -0.691 51.301 52.037 -0.075 0.000 0.821 41 A CB 0.757 19.755 19.000 -0.003 0.000 1.170 41 A HN 0.675 nan 8.150 nan 0.000 0.490 42 K N 2.086 122.510 120.400 0.040 0.000 2.443 42 K HA 0.562 4.882 4.320 0.000 0.000 0.252 42 K C -0.988 175.669 176.600 0.095 0.000 0.933 42 K CA -0.578 55.752 56.287 0.073 0.000 0.792 42 K CB 1.181 33.749 32.500 0.114 0.000 1.185 42 K HN 0.739 nan 8.250 nan 0.000 0.425 43 L N 5.042 126.297 121.223 0.052 0.000 2.483 43 L HA -0.011 4.330 4.340 0.000 0.000 0.275 43 L C 1.613 178.504 176.870 0.035 0.000 1.220 43 L CA -0.047 54.799 54.840 0.009 0.000 0.833 43 L CB 0.260 42.325 42.059 0.010 0.000 1.102 43 L HN 0.729 nan 8.230 nan 0.000 0.490 44 L N 1.097 122.267 121.223 -0.087 0.000 2.191 44 L HA -0.183 4.157 4.340 0.000 0.000 0.212 44 L C 1.588 178.530 176.870 0.120 0.000 1.103 44 L CA 0.982 55.764 54.840 -0.097 0.000 0.769 44 L CB -0.520 41.390 42.059 -0.250 0.000 0.908 44 L HN 0.814 nan 8.230 nan 0.000 0.438 45 D N -0.849 119.589 120.400 0.062 0.000 2.328 45 D HA 0.061 4.701 4.640 0.000 0.000 0.221 45 D C 1.435 177.777 176.300 0.071 0.000 1.072 45 D CA 0.631 54.669 54.000 0.065 0.000 0.850 45 D CB 0.153 40.970 40.800 0.029 0.000 0.922 45 D HN 0.221 nan 8.370 nan 0.000 0.516 46 G N 0.346 109.204 108.800 0.097 0.000 2.184 46 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 46 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 46 G C 1.201 176.126 174.900 0.041 0.000 0.975 46 G CA 0.921 46.066 45.100 0.074 0.000 0.642 46 G HN 0.661 nan 8.290 nan 0.000 0.536 47 S N -1.171 114.549 115.700 0.034 0.000 2.446 47 S HA 0.345 4.815 4.470 0.000 0.000 0.225 47 S C 0.916 175.525 174.600 0.015 0.000 1.016 47 S CA 1.224 59.437 58.200 0.020 0.000 0.943 47 S CB 0.470 63.680 63.200 0.016 0.000 0.786 47 S HN 0.542 nan 8.310 nan 0.000 0.508 48 K N 0.395 120.805 120.400 0.018 0.000 2.508 48 K HA 0.528 4.848 4.320 0.000 0.000 0.260 48 K C -1.444 175.161 176.600 0.007 0.000 0.949 48 K CA -0.426 55.868 56.287 0.012 0.000 0.834 48 K CB 2.596 35.106 32.500 0.016 0.000 1.365 48 K HN 0.282 nan 8.250 nan 0.000 0.437 49 E N 0.314 120.507 120.200 -0.011 0.000 2.340 49 E HA 0.679 5.030 4.350 0.000 0.000 0.273 49 E C -1.162 175.398 176.600 -0.067 0.000 0.891 49 E CA -0.763 55.607 56.400 -0.050 0.000 0.757 49 E CB 2.132 31.786 29.700 -0.077 0.000 1.231 49 E HN 0.784 nan 8.360 nan 0.000 0.439 50 G N 2.010 110.738 108.800 -0.121 0.000 2.356 50 G HA2 0.260 4.220 3.960 0.000 0.000 0.294 50 G HA3 0.260 4.220 3.960 0.000 0.000 0.294 50 G C -2.046 172.772 174.900 -0.138 0.000 1.423 50 G CA -1.032 43.998 45.100 -0.117 0.000 0.806 50 G HN 0.409 nan 8.290 nan 0.000 0.527 51 W N 0.199 121.535 121.300 0.060 0.000 2.261 51 W HA 0.561 5.221 4.660 0.001 0.000 0.323 51 W C 0.596 177.264 176.519 0.248 0.000 1.243 51 W CA -0.109 57.289 57.345 0.089 0.000 1.210 51 W CB 1.704 31.090 29.460 -0.123 0.000 1.149 51 W HN 0.541 nan 8.180 nan 0.000 0.562 52 V N 0.526 120.720 119.914 0.467 0.000 3.078 52 V HA 0.647 4.767 4.120 0.000 0.000 0.311 52 V C -2.848 173.151 176.094 -0.158 0.000 1.138 52 V CA -3.635 58.669 62.300 0.008 0.000 1.007 52 V CB 1.823 33.639 31.823 -0.012 0.000 1.045 52 V HN 0.277 nan 8.190 nan 0.000 0.432 53 P HA 0.248 nan 4.420 nan 0.000 0.266 53 P C 0.908 177.900 177.300 -0.514 0.000 1.215 53 P CA 0.333 62.861 63.100 -0.954 0.000 0.763 53 P CB 0.706 31.567 31.700 -1.397 0.000 0.806 54 T N 2.620 116.941 114.554 -0.390 0.000 2.737 54 T HA -0.242 4.108 4.350 0.000 0.000 0.269 54 T C 1.830 176.425 174.700 -0.175 0.000 1.040 54 T CA 1.989 63.953 62.100 -0.226 0.000 1.142 54 T CB -0.519 68.241 68.868 -0.179 0.000 0.861 54 T HN 0.437 nan 8.240 nan 0.000 0.456 55 A N 0.755 123.413 122.820 -0.271 0.000 1.948 55 A HA -0.149 4.171 4.320 0.000 0.000 0.220 55 A C 1.921 179.554 177.584 0.081 0.000 1.177 55 A CA 1.466 53.410 52.037 -0.155 0.000 0.636 55 A CB -0.838 17.977 19.000 -0.308 0.000 0.815 55 A HN 0.548 nan 8.150 nan 0.000 0.449 56 Y N -1.286 118.935 120.300 -0.132 0.000 2.544 56 Y HA 0.189 4.739 4.550 0.000 0.000 0.286 56 Y C 0.634 176.617 175.900 0.139 0.000 1.141 56 Y CA -0.301 57.825 58.100 0.043 0.000 1.299 56 Y CB -0.205 38.250 38.460 -0.008 0.000 1.030 56 Y HN 0.172 nan 8.280 nan 0.000 0.543 57 M N -0.010 119.727 119.600 0.228 0.000 2.157 57 M HA 0.303 4.783 4.480 0.000 0.000 0.354 57 M C 0.239 176.767 176.300 0.380 0.000 1.170 57 M CA -0.285 55.167 55.300 0.254 0.000 1.060 57 M CB 1.031 33.677 32.600 0.076 0.000 1.615 57 M HN -0.136 nan 8.290 nan 0.000 0.460 58 T N 4.217 119.024 114.554 0.421 0.000 2.861 58 T HA 0.618 4.968 4.350 0.000 0.000 0.287 58 T C -2.665 172.130 174.700 0.159 0.000 1.003 58 T CA -1.785 60.504 62.100 0.315 0.000 0.977 58 T CB 1.539 70.511 68.868 0.173 0.000 0.996 58 T HN 0.281 nan 8.240 nan 0.000 0.448 59 P HA -0.007 nan 4.420 nan 0.000 0.260 59 P C -1.205 175.968 177.300 -0.212 0.000 1.172 59 P CA 0.084 62.857 63.100 -0.546 0.000 0.760 59 P CB -0.135 31.359 31.700 -0.343 0.000 0.773 60 Y N 4.860 124.961 120.300 -0.331 0.000 2.359 60 Y HA 0.276 4.827 4.550 0.000 0.000 0.330 60 Y C 0.254 176.075 175.900 -0.132 0.000 1.143 60 Y CA 0.325 58.327 58.100 -0.163 0.000 1.318 60 Y CB 0.587 38.968 38.460 -0.131 0.000 1.234 60 Y HN 0.154 nan 8.280 nan 0.000 0.522 61 K N 5.750 125.712 120.400 -0.730 0.000 2.443 61 K HA 0.112 4.433 4.320 0.000 0.000 0.252 61 K C 0.273 176.301 176.600 -0.954 0.000 0.933 61 K CA -0.381 55.481 56.287 -0.708 0.000 0.792 61 K CB 1.508 33.808 32.500 -0.334 0.000 1.185 61 K HN 0.909 nan 8.250 nan 0.000 0.425 62 D N 0.968 120.904 120.400 -0.772 0.000 2.104 62 D HA -0.122 4.518 4.640 0.000 0.000 0.194 62 D C 0.345 176.504 176.300 -0.236 0.000 0.994 62 D CA 1.267 54.980 54.000 -0.480 0.000 0.830 62 D CB 0.385 41.088 40.800 -0.161 0.000 0.959 62 D HN 0.362 nan 8.370 nan 0.000 0.452 63 T N -1.375 113.067 114.554 -0.187 0.000 2.900 63 T HA 0.431 4.782 4.350 0.000 0.000 0.303 63 T C 0.253 174.891 174.700 -0.103 0.000 1.142 63 T CA -0.732 61.303 62.100 -0.108 0.000 1.007 63 T CB 2.004 70.833 68.868 -0.065 0.000 1.156 63 T HN 0.080 nan 8.240 nan 0.000 0.490 64 R N 2.216 122.671 120.500 -0.074 0.000 2.235 64 R HA 0.201 4.541 4.340 0.000 0.000 0.213 64 R C 0.528 176.798 176.300 -0.050 0.000 1.059 64 R CA 0.359 56.422 56.100 -0.062 0.000 0.997 64 R CB -0.682 29.590 30.300 -0.047 0.000 0.884 64 R HN 0.252 nan 8.270 nan 0.000 0.462 65 N N 1.199 119.871 118.700 -0.046 0.000 2.454 65 N HA -0.031 4.710 4.740 0.000 0.000 0.254 65 N C 0.244 175.732 175.510 -0.037 0.000 1.228 65 N CA 0.818 53.847 53.050 -0.035 0.000 0.900 65 N CB 1.273 39.742 38.487 -0.030 0.000 1.089 65 N HN 0.405 nan 8.380 nan 0.000 0.449 66 T N -2.445 112.091 114.554 -0.029 0.000 3.144 66 T HA 0.119 4.469 4.350 0.000 0.000 0.249 66 T C 0.602 175.289 174.700 -0.022 0.000 1.089 66 T CA -0.395 61.689 62.100 -0.027 0.000 0.989 66 T CB -0.353 68.502 68.868 -0.023 0.000 0.992 66 T HN 0.102 nan 8.240 nan 0.000 0.540 67 V N 4.068 123.970 119.914 -0.021 0.000 2.509 67 V HA 0.148 4.268 4.120 0.000 0.000 0.297 67 V C -1.630 174.454 176.094 -0.017 0.000 1.014 67 V CA -1.335 60.955 62.300 -0.017 0.000 1.127 67 V CB -0.338 31.476 31.823 -0.016 0.000 0.925 67 V HN 0.418 nan 8.190 nan 0.000 0.480 68 P HA 0.208 nan 4.420 nan 0.000 0.272 68 P C 0.166 177.460 177.300 -0.010 0.000 1.230 68 P CA -0.305 62.787 63.100 -0.012 0.000 0.788 68 P CB 0.449 32.144 31.700 -0.009 0.000 0.949 69 V N 0.000 119.909 119.914 -0.008 0.000 2.409 69 V HA 0.000 4.120 4.120 0.000 0.000 0.244 69 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 69 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556