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 1iq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ PPTTKTcPGE TNcYKKVWRD HRGTIIERGc GcPTVKPGIK DATA SEQUENCE LNccTTDKcN N 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.027 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 2 E N 2.884 123.056 120.200 -0.046 0.000 2.175 2 E HA 0.730 5.085 4.350 0.007 0.000 0.278 2 E C -1.238 175.299 176.600 -0.106 0.000 0.969 2 E CA 0.030 56.385 56.400 -0.075 0.000 0.796 2 E CB 1.480 31.125 29.700 -0.092 0.000 1.104 2 E HN 0.622 nan 8.360 nan 0.000 0.395 3 c N 2.056 120.588 118.600 -0.115 0.000 2.712 3 c HA 0.405 4.979 4.570 0.007 0.000 0.308 3 c C -0.279 173.716 174.090 -0.159 0.000 1.201 3 c CA -0.835 55.419 56.329 -0.125 0.000 1.554 3 c CB 0.782 43.253 42.510 -0.066 0.000 2.117 3 c HN 0.834 nan 8.230 nan 0.000 0.480 4 H N 2.245 121.275 119.070 -0.067 0.000 2.771 4 H HA 0.165 4.725 4.556 0.006 0.000 0.364 4 H C 1.022 176.289 175.328 -0.101 0.000 1.133 4 H CA 0.853 56.858 56.048 -0.071 0.000 1.423 4 H CB 0.729 30.450 29.762 -0.069 0.000 1.425 4 H HN 0.778 nan 8.280 nan 0.000 0.606 5 N N 1.446 120.182 118.700 0.060 0.000 2.116 5 N HA -0.066 4.678 4.740 0.007 0.000 0.230 5 N C -0.489 175.018 175.510 -0.004 0.000 1.326 5 N CA -0.328 52.715 53.050 -0.011 0.000 0.867 5 N CB 0.509 38.992 38.487 -0.007 0.000 1.174 5 N HN 0.594 nan 8.380 nan 0.000 0.506 6 Q N 0.919 120.723 119.800 0.008 0.000 2.354 6 Q HA 0.173 4.518 4.340 0.007 0.000 0.244 6 Q C -0.639 175.339 176.000 -0.037 0.000 0.969 6 Q CA 0.026 55.820 55.803 -0.014 0.000 0.885 6 Q CB 1.291 30.017 28.738 -0.021 0.000 1.241 6 Q HN 0.342 nan 8.270 nan 0.000 0.461 7 Q N 1.124 120.903 119.800 -0.036 0.000 2.235 7 Q HA 0.274 4.619 4.340 0.007 0.000 0.250 7 Q C -0.239 175.716 176.000 -0.076 0.000 0.909 7 Q CA 0.196 55.969 55.803 -0.051 0.000 0.910 7 Q CB 0.796 29.511 28.738 -0.038 0.000 1.223 7 Q HN 0.991 nan 8.270 nan 0.000 0.432 8 S N 1.612 117.250 115.700 -0.104 0.000 4.137 8 S HA -0.298 4.176 4.470 0.007 0.000 0.550 8 S C 0.814 175.357 174.600 -0.095 0.000 1.887 8 S CA 1.600 59.730 58.200 -0.116 0.000 4.230 8 S CB -1.355 61.765 63.200 -0.133 0.000 0.378 8 S HN 0.802 nan 8.310 nan 0.000 0.490 9 S N 2.506 118.155 115.700 -0.084 0.000 2.577 9 S HA 0.174 4.648 4.470 0.007 0.000 0.219 9 S C 0.447 175.008 174.600 -0.064 0.000 0.962 9 S CA -0.163 57.993 58.200 -0.073 0.000 0.921 9 S CB 0.097 63.258 63.200 -0.065 0.000 0.789 9 S HN 0.354 nan 8.310 nan 0.000 0.497 10 Q N 2.101 121.864 119.800 -0.061 0.000 2.474 10 Q HA 0.176 4.520 4.340 0.007 0.000 0.256 10 Q C -2.469 173.501 176.000 -0.049 0.000 1.048 10 Q CA -1.279 54.495 55.803 -0.047 0.000 0.922 10 Q CB -0.530 28.184 28.738 -0.039 0.000 1.288 10 Q HN 0.121 nan 8.270 nan 0.000 0.484 11 P HA 0.079 nan 4.420 nan 0.000 0.265 11 P C -2.341 174.940 177.300 -0.031 0.000 1.193 11 P CA -0.754 62.327 63.100 -0.033 0.000 0.765 11 P CB -0.112 31.578 31.700 -0.018 0.000 0.823 12 P HA 0.070 nan 4.420 nan 0.000 0.265 12 P C -0.309 177.037 177.300 0.077 0.000 1.193 12 P CA 0.429 63.507 63.100 -0.037 0.000 0.765 12 P CB 0.369 31.990 31.700 -0.132 0.000 0.823 13 T N -0.514 114.130 114.554 0.150 0.000 2.865 13 T HA 0.772 5.126 4.350 0.007 0.000 0.294 13 T C -0.626 174.158 174.700 0.140 0.000 1.119 13 T CA -0.680 61.490 62.100 0.115 0.000 1.007 13 T CB 1.541 70.440 68.868 0.051 0.000 1.225 13 T HN 0.194 nan 8.240 nan 0.000 0.515 14 T N 0.975 115.542 114.554 0.022 0.000 2.896 14 T HA 0.756 5.111 4.350 0.007 0.000 0.297 14 T C -1.114 173.561 174.700 -0.042 0.000 1.108 14 T CA -1.158 60.903 62.100 -0.065 0.000 1.004 14 T CB 1.864 70.644 68.868 -0.148 0.000 1.159 14 T HN 1.021 nan 8.240 nan 0.000 0.499 15 K N -0.691 119.678 120.400 -0.052 0.000 2.482 15 K HA 0.751 5.075 4.320 0.007 0.000 0.257 15 K C -0.675 175.904 176.600 -0.035 0.000 0.969 15 K CA -0.970 55.300 56.287 -0.029 0.000 0.842 15 K CB 1.584 34.076 32.500 -0.013 0.000 1.359 15 K HN 0.652 nan 8.250 nan 0.000 0.441 16 T N -1.854 112.687 114.554 -0.022 0.000 2.922 16 T HA 0.397 4.751 4.350 0.007 0.000 0.285 16 T C -0.122 174.573 174.700 -0.008 0.000 1.005 16 T CA -0.626 61.462 62.100 -0.019 0.000 1.061 16 T CB 0.557 69.416 68.868 -0.014 0.000 1.007 16 T HN 0.636 nan 8.240 nan 0.000 0.502 17 c N 3.894 122.492 118.600 -0.004 0.000 3.003 17 c HA 0.417 4.991 4.570 0.007 0.000 0.241 17 c C -2.488 171.608 174.090 0.010 0.000 1.224 17 c CA -1.343 54.992 56.329 0.010 0.000 1.560 17 c CB -0.738 41.782 42.510 0.017 0.000 1.768 17 c HN 0.737 nan 8.230 nan 0.000 0.440 18 P HA 0.222 nan 4.420 nan 0.000 0.264 18 P C 1.006 178.313 177.300 0.011 0.000 1.193 18 P CA 1.657 64.762 63.100 0.008 0.000 0.763 18 P CB 0.386 32.090 31.700 0.007 0.000 0.810 19 G N 1.273 110.078 108.800 0.009 0.000 2.179 19 G HA2 -0.210 3.754 3.960 0.007 0.000 0.257 19 G HA3 -0.210 3.754 3.960 0.007 0.000 0.257 19 G C -0.035 174.873 174.900 0.014 0.000 1.010 19 G CA -0.179 44.927 45.100 0.010 0.000 0.736 19 G HN 0.525 nan 8.290 nan 0.000 0.513 20 E N -1.057 119.153 120.200 0.017 0.000 2.227 20 E HA 0.564 4.919 4.350 0.007 0.000 0.268 20 E C 0.504 177.116 176.600 0.021 0.000 0.907 20 E CA -0.102 56.312 56.400 0.024 0.000 0.786 20 E CB 1.740 31.461 29.700 0.036 0.000 1.191 20 E HN 0.086 nan 8.360 nan 0.000 0.411 21 T N 0.991 115.559 114.554 0.024 0.000 3.010 21 T HA 0.181 4.535 4.350 0.007 0.000 0.257 21 T C -0.230 174.487 174.700 0.028 0.000 1.020 21 T CA 0.180 62.292 62.100 0.020 0.000 0.938 21 T CB 0.139 69.017 68.868 0.017 0.000 1.049 21 T HN 0.339 nan 8.240 nan 0.000 0.522 22 N N -0.550 118.175 118.700 0.042 0.000 2.312 22 N HA 0.640 5.384 4.740 0.007 0.000 0.296 22 N C -1.627 173.931 175.510 0.080 0.000 1.193 22 N CA -0.731 52.355 53.050 0.059 0.000 0.773 22 N CB 1.886 40.415 38.487 0.070 0.000 1.435 22 N HN 0.106 nan 8.380 nan 0.000 0.484 23 c N 1.156 119.807 118.600 0.084 0.000 2.614 23 c HA 0.640 5.214 4.570 0.007 0.000 0.320 23 c C -1.100 173.073 174.090 0.137 0.000 1.200 23 c CA -0.849 55.524 56.329 0.074 0.000 1.700 23 c CB -0.042 42.477 42.510 0.014 0.000 2.275 23 c HN 0.817 nan 8.230 nan 0.000 0.492 24 Y N -0.063 120.263 120.300 0.043 0.000 2.570 24 Y HA 0.796 5.349 4.550 0.005 0.000 0.345 24 Y C -0.743 175.194 175.900 0.062 0.000 1.014 24 Y CA -1.193 56.936 58.100 0.048 0.000 1.063 24 Y CB 1.186 39.673 38.460 0.044 0.000 1.272 24 Y HN 0.612 nan 8.280 nan 0.000 0.477 25 K N 2.999 123.500 120.400 0.170 0.000 2.578 25 K HA 0.426 4.750 4.320 0.007 0.000 0.250 25 K C -1.856 174.903 176.600 0.265 0.000 0.955 25 K CA -0.711 55.638 56.287 0.104 0.000 0.825 25 K CB 1.326 33.855 32.500 0.048 0.000 1.151 25 K HN 0.887 nan 8.250 nan 0.000 0.432 26 K N 2.935 123.545 120.400 0.350 0.000 2.323 26 K HA 0.440 4.764 4.320 0.007 0.000 0.259 26 K C -1.211 175.618 176.600 0.381 0.000 0.947 26 K CA -0.831 55.695 56.287 0.399 0.000 0.819 26 K CB 2.125 34.945 32.500 0.533 0.000 1.109 26 K HN 0.241 nan 8.250 nan 0.000 0.429 27 V N 3.849 123.958 119.914 0.325 0.000 2.540 27 V HA 0.606 4.730 4.120 0.007 0.000 0.302 27 V C -1.017 175.289 176.094 0.353 0.000 1.035 27 V CA -0.788 61.635 62.300 0.204 0.000 0.873 27 V CB 0.802 32.673 31.823 0.079 0.000 0.992 27 V HN 0.947 nan 8.190 nan 0.000 0.428 28 W N 3.314 124.621 121.300 0.011 0.000 2.988 28 W HA 0.807 5.470 4.660 0.004 0.000 0.355 28 W C -1.348 175.168 176.519 -0.005 0.000 1.233 28 W CA -1.050 56.298 57.345 0.005 0.000 1.176 28 W CB 1.455 30.920 29.460 0.008 0.000 1.477 28 W HN 0.381 nan 8.180 nan 0.000 0.582 29 R N 2.018 122.621 120.500 0.172 0.000 2.534 29 R HA 0.408 4.753 4.340 0.007 0.000 0.301 29 R C -1.244 175.146 176.300 0.150 0.000 0.961 29 R CA -0.383 55.733 56.100 0.027 0.000 0.871 29 R CB 1.740 32.063 30.300 0.039 0.000 1.170 29 R HN 0.735 nan 8.270 nan 0.000 0.446 30 D N -0.170 120.253 120.400 0.038 0.000 2.798 30 D HA 0.023 4.668 4.640 0.007 0.000 0.308 30 D C 0.914 177.214 176.300 0.000 0.000 1.187 30 D CA -0.508 53.547 54.000 0.091 0.000 1.033 30 D CB -0.021 40.882 40.800 0.172 0.000 1.445 30 D HN 0.634 nan 8.370 nan 0.000 0.550 31 H N -0.610 118.495 119.070 0.058 0.000 2.431 31 H HA -0.061 4.499 4.556 0.006 0.000 0.297 31 H C 1.450 176.786 175.328 0.014 0.000 1.115 31 H CA 1.838 57.905 56.048 0.032 0.000 1.277 31 H CB -0.234 29.548 29.762 0.034 0.000 1.372 31 H HN 0.244 nan 8.280 nan 0.000 0.516 32 R N 0.509 120.699 120.500 -0.516 0.000 2.148 32 R HA 0.182 4.526 4.340 0.007 0.000 0.227 32 R C 0.911 177.113 176.300 -0.163 0.000 1.103 32 R CA 0.669 56.588 56.100 -0.301 0.000 0.983 32 R CB 0.118 30.200 30.300 -0.363 0.000 0.874 32 R HN 0.617 nan 8.270 nan 0.000 0.451 33 G N -0.798 107.905 108.800 -0.161 0.000 2.250 33 G HA2 -0.156 3.808 3.960 0.007 0.000 0.252 33 G HA3 -0.156 3.808 3.960 0.007 0.000 0.252 33 G C -1.001 173.790 174.900 -0.182 0.000 1.325 33 G CA -0.772 44.253 45.100 -0.125 0.000 1.091 33 G HN 0.023 nan 8.290 nan 0.000 0.476 34 T N 1.885 116.331 114.554 -0.180 0.000 2.780 34 T HA 0.566 4.920 4.350 0.007 0.000 0.294 34 T C 0.268 174.753 174.700 -0.358 0.000 0.949 34 T CA 0.020 61.978 62.100 -0.236 0.000 1.074 34 T CB 0.598 69.375 68.868 -0.152 0.000 0.910 34 T HN 0.510 nan 8.240 nan 0.000 0.501 35 I N 4.059 124.251 120.570 -0.630 0.000 2.493 35 I HA 0.509 4.683 4.170 0.007 0.000 0.298 35 I C -0.020 175.666 176.117 -0.718 0.000 0.998 35 I CA -1.088 59.738 61.300 -0.790 0.000 1.137 35 I CB 1.623 38.813 38.000 -1.350 0.000 1.310 35 I HN 0.576 nan 8.210 nan 0.000 0.445 36 I N 4.200 124.519 120.570 -0.419 0.000 2.447 36 I HA 0.350 4.525 4.170 0.007 0.000 0.287 36 I C -0.136 175.917 176.117 -0.108 0.000 1.023 36 I CA -0.511 60.665 61.300 -0.208 0.000 1.083 36 I CB 2.315 40.242 38.000 -0.122 0.000 1.245 36 I HN 0.615 nan 8.210 nan 0.000 0.434 37 E N 7.078 127.319 120.200 0.068 0.000 2.195 37 E HA 0.635 4.989 4.350 0.007 0.000 0.271 37 E C -1.118 175.504 176.600 0.038 0.000 0.923 37 E CA -0.706 55.790 56.400 0.160 0.000 0.790 37 E CB 1.825 31.803 29.700 0.463 0.000 1.155 37 E HN 0.534 nan 8.360 nan 0.000 0.402 38 R N 1.853 122.260 120.500 -0.155 0.000 2.725 38 R HA 0.753 5.097 4.340 0.007 0.000 0.277 38 R C -0.548 175.397 176.300 -0.592 0.000 0.987 38 R CA -0.691 55.138 56.100 -0.451 0.000 0.901 38 R CB 2.365 32.547 30.300 -0.197 0.000 1.207 38 R HN 0.711 nan 8.270 nan 0.000 0.463 39 G N 0.312 108.550 108.800 -0.938 0.000 2.348 39 G HA2 0.241 4.205 3.960 0.007 0.000 0.296 39 G HA3 0.241 4.205 3.960 0.007 0.000 0.296 39 G C -1.282 173.509 174.900 -0.182 0.000 1.258 39 G CA -0.668 44.179 45.100 -0.421 0.000 0.868 39 G HN 0.621 nan 8.290 nan 0.000 0.488 40 c N 0.715 119.387 118.600 0.121 0.000 2.539 40 c HA 0.844 5.418 4.570 0.007 0.000 0.392 40 c C 1.393 175.661 174.090 0.297 0.000 1.269 40 c CA 1.154 57.581 56.329 0.165 0.000 2.250 40 c CB -0.106 42.468 42.510 0.106 0.000 2.584 40 c HN 2.334 nan 8.230 nan 0.000 0.589 41 G N 0.563 109.482 108.800 0.198 0.000 2.642 41 G HA2 -0.065 3.899 3.960 0.007 0.000 0.231 41 G HA3 -0.065 3.899 3.960 0.007 0.000 0.231 41 G C -0.650 174.358 174.900 0.179 0.000 1.338 41 G CA -0.042 45.148 45.100 0.150 0.000 0.883 41 G HN 1.532 nan 8.290 nan 0.000 0.570 42 c N 1.885 120.509 118.600 0.040 0.000 2.727 42 c HA 0.711 5.285 4.570 0.007 0.000 0.369 42 c C -2.103 171.925 174.090 -0.103 0.000 1.067 42 c CA -0.543 55.781 56.329 -0.008 0.000 1.273 42 c CB 0.254 42.786 42.510 0.037 0.000 1.778 42 c HN 0.928 nan 8.230 nan 0.000 0.467 43 P HA 0.435 nan 4.420 nan 0.000 0.276 43 P C -0.171 177.058 177.300 -0.119 0.000 1.261 43 P CA -0.001 62.979 63.100 -0.200 0.000 0.800 43 P CB 0.507 32.019 31.700 -0.314 0.000 1.066 44 T N -2.431 112.064 114.554 -0.099 0.000 2.899 44 T HA 0.254 4.608 4.350 0.007 0.000 0.295 44 T C 0.341 175.003 174.700 -0.065 0.000 1.033 44 T CA -0.743 61.317 62.100 -0.067 0.000 1.084 44 T CB 0.161 68.995 68.868 -0.057 0.000 0.979 44 T HN 0.121 nan 8.240 nan 0.000 0.532 45 V N 2.696 122.586 119.914 -0.041 0.000 2.585 45 V HA 0.311 4.436 4.120 0.007 0.000 0.296 45 V C 0.470 176.541 176.094 -0.038 0.000 1.035 45 V CA 0.012 62.294 62.300 -0.030 0.000 1.084 45 V CB 0.576 32.391 31.823 -0.013 0.000 0.953 45 V HN 1.029 nan 8.190 nan 0.000 0.483 46 K N 6.599 126.974 120.400 -0.042 0.000 2.427 46 K HA 0.598 4.923 4.320 0.007 0.000 0.252 46 K C -2.900 173.682 176.600 -0.030 0.000 0.931 46 K CA -1.886 54.372 56.287 -0.048 0.000 0.793 46 K CB 2.249 34.700 32.500 -0.082 0.000 1.211 46 K HN 0.346 nan 8.250 nan 0.000 0.426 47 P HA 0.132 nan 4.420 nan 0.000 0.268 47 P C 0.351 177.649 177.300 -0.004 0.000 1.205 47 P CA 0.673 63.768 63.100 -0.008 0.000 0.771 47 P CB 0.980 32.675 31.700 -0.008 0.000 0.858 48 G N 2.096 110.906 108.800 0.017 0.000 2.284 48 G HA2 -0.185 3.779 3.960 0.007 0.000 0.230 48 G HA3 -0.185 3.779 3.960 0.007 0.000 0.230 48 G C 0.013 174.954 174.900 0.068 0.000 1.021 48 G CA -0.365 44.757 45.100 0.037 0.000 0.619 48 G HN 0.493 nan 8.290 nan 0.000 0.510 49 I N 1.523 122.120 120.570 0.045 0.000 2.359 49 I HA 0.428 4.603 4.170 0.007 0.000 0.294 49 I C 0.423 176.594 176.117 0.090 0.000 0.987 49 I CA -1.035 60.317 61.300 0.086 0.000 1.225 49 I CB 1.460 39.457 38.000 -0.005 0.000 1.366 49 I HN 0.197 nan 8.210 nan 0.000 0.466 50 K N 6.296 126.774 120.400 0.130 0.000 2.248 50 K HA 0.487 4.812 4.320 0.007 0.000 0.281 50 K C -1.422 175.248 176.600 0.117 0.000 1.054 50 K CA -0.541 55.805 56.287 0.099 0.000 0.903 50 K CB 1.132 33.686 32.500 0.090 0.000 1.077 50 K HN 0.466 nan 8.250 nan 0.000 0.474 51 L N 4.331 125.608 121.223 0.089 0.000 2.365 51 L HA 0.508 4.853 4.340 0.007 0.000 0.273 51 L C -1.622 175.303 176.870 0.092 0.000 1.000 51 L CA -0.331 54.571 54.840 0.104 0.000 0.819 51 L CB 1.768 43.868 42.059 0.068 0.000 1.284 51 L HN 0.624 nan 8.230 nan 0.000 0.418 52 N N 3.335 122.104 118.700 0.116 0.000 2.346 52 N HA 0.522 5.266 4.740 0.007 0.000 0.289 52 N C -1.621 173.958 175.510 0.116 0.000 1.027 52 N CA -0.245 52.860 53.050 0.092 0.000 0.864 52 N CB 1.840 40.372 38.487 0.074 0.000 1.370 52 N HN 0.540 nan 8.380 nan 0.000 0.481 53 c N 1.779 120.434 118.600 0.092 0.000 2.408 53 c HA 0.762 5.336 4.570 0.007 0.000 0.321 53 c C 0.455 174.586 174.090 0.069 0.000 1.245 53 c CA -0.925 55.465 56.329 0.101 0.000 1.523 53 c CB -0.533 42.030 42.510 0.088 0.000 2.178 53 c HN 0.871 nan 8.230 nan 0.000 0.488 54 c N 1.301 119.941 118.600 0.066 0.000 2.971 54 c HA 0.860 5.435 4.570 0.007 0.000 0.310 54 c C 1.128 175.241 174.090 0.039 0.000 1.285 54 c CA -0.276 56.081 56.329 0.046 0.000 1.593 54 c CB 0.943 43.477 42.510 0.040 0.000 2.076 54 c HN 0.904 nan 8.230 nan 0.000 0.472 55 T N -2.381 112.189 114.554 0.028 0.000 3.054 55 T HA 0.303 4.657 4.350 0.007 0.000 0.255 55 T C 0.496 175.204 174.700 0.013 0.000 1.035 55 T CA 0.708 62.821 62.100 0.021 0.000 0.941 55 T CB -0.648 68.231 68.868 0.018 0.000 1.026 55 T HN 1.144 nan 8.240 nan 0.000 0.533 56 T N -0.675 113.885 114.554 0.011 0.000 2.942 56 T HA 0.488 4.843 4.350 0.007 0.000 0.289 56 T C -0.841 173.855 174.700 -0.007 0.000 1.044 56 T CA -0.912 61.190 62.100 0.003 0.000 1.023 56 T CB 1.302 70.173 68.868 0.005 0.000 1.123 56 T HN -0.014 nan 8.240 nan 0.000 0.512 57 D N 1.821 122.210 120.400 -0.019 0.000 2.533 57 D HA 0.056 4.700 4.640 0.007 0.000 0.236 57 D C 0.566 176.830 176.300 -0.060 0.000 1.137 57 D CA 0.609 54.581 54.000 -0.046 0.000 0.867 57 D CB 0.366 41.137 40.800 -0.047 0.000 1.170 57 D HN 0.708 nan 8.370 nan 0.000 0.474 58 K N 0.348 120.673 120.400 -0.126 0.000 3.016 58 K HA -0.247 4.077 4.320 0.007 0.000 0.262 58 K C 1.244 177.875 176.600 0.053 0.000 1.043 58 K CA 0.693 56.862 56.287 -0.196 0.000 0.761 58 K CB -2.459 29.854 32.500 -0.313 0.000 1.230 58 K HN 0.676 nan 8.250 nan 0.000 0.485 59 c N -0.172 118.452 118.600 0.041 0.000 2.481 59 c HA 0.008 4.582 4.570 0.007 0.000 0.275 59 c C 1.472 175.610 174.090 0.080 0.000 1.419 59 c CA 0.357 56.721 56.329 0.060 0.000 1.773 59 c CB -0.754 41.776 42.510 0.033 0.000 1.862 59 c HN 0.568 nan 8.230 nan 0.000 0.530 60 N N 1.646 120.406 118.700 0.101 0.000 2.466 60 N HA 0.064 4.808 4.740 0.007 0.000 0.251 60 N C -0.340 175.200 175.510 0.051 0.000 1.164 60 N CA 0.026 53.115 53.050 0.065 0.000 0.888 60 N CB -0.877 37.617 38.487 0.011 0.000 1.177 60 N HN 0.504 nan 8.380 nan 0.000 0.498 61 N N 0.000 118.721 118.700 0.034 0.000 1.763 61 N HA 0.000 4.744 4.740 0.007 0.000 0.220 61 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 61 N CB 0.000 38.334 38.487 -0.255 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667