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 1f8u_1_B DATA FIRST_RESID 1 DATA SEQUENCE TMcYSHTTTS RAILTNcGEN ScYRKSRRHP PKMVLGRGcG cPPGDDNLEV DATA SEQUENCE KccTSPDKcN Y 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.670 174.700 -0.051 0.000 1.109 1 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 1 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 2 M N 2.035 121.592 119.600 -0.072 0.000 2.206 2 M HA 0.425 4.905 4.480 0.000 0.000 0.353 2 M C -0.395 175.807 176.300 -0.163 0.000 1.242 2 M CA -0.600 54.638 55.300 -0.103 0.000 1.179 2 M CB -0.632 31.905 32.600 -0.105 0.000 1.374 2 M HN 0.724 nan 8.290 nan 0.000 0.427 3 c N 2.204 120.714 118.600 -0.150 0.000 2.531 3 c HA 0.629 5.199 4.570 0.000 0.000 0.369 3 c C 0.208 174.184 174.090 -0.190 0.000 1.258 3 c CA -0.720 55.498 56.329 -0.186 0.000 1.876 3 c CB 1.461 43.910 42.510 -0.102 0.000 2.256 3 c HN 0.651 nan 8.230 nan 0.000 0.510 4 Y N 0.676 120.948 120.300 -0.047 0.000 2.300 4 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 4 Y C 0.788 176.607 175.900 -0.135 0.000 1.270 4 Y CA 0.335 58.411 58.100 -0.041 0.000 1.352 4 Y CB 0.807 39.272 38.460 0.009 0.000 1.286 4 Y HN 0.592 nan 8.280 nan 0.000 0.536 5 S N 1.568 117.331 115.700 0.105 0.000 2.566 5 S HA 0.682 5.152 4.470 0.000 0.000 0.273 5 S C -1.694 172.925 174.600 0.033 0.000 1.157 5 S CA -0.502 57.664 58.200 -0.058 0.000 0.938 5 S CB 0.303 63.490 63.200 -0.022 0.000 1.087 5 S HN 0.922 nan 8.310 nan 0.000 0.474 6 H N -0.424 118.636 119.070 -0.018 0.000 2.876 6 H HA 0.692 5.248 4.556 0.000 0.000 0.284 6 H C -0.454 174.875 175.328 0.002 0.000 1.445 6 H CA -0.310 55.733 56.048 -0.009 0.000 1.141 6 H CB 0.430 30.176 29.762 -0.028 0.000 1.816 6 H HN 0.611 nan 8.280 nan 0.000 0.511 7 T N -3.553 111.171 114.554 0.285 0.000 2.718 7 T HA 0.341 4.691 4.350 0.000 0.000 0.267 7 T C 0.707 175.535 174.700 0.213 0.000 0.957 7 T CA -0.069 62.148 62.100 0.194 0.000 1.025 7 T CB 1.126 70.055 68.868 0.101 0.000 1.355 7 T HN 0.622 nan 8.240 nan 0.000 0.572 8 T N 1.492 116.113 114.554 0.113 0.000 2.821 8 T HA 0.025 4.375 4.350 0.000 0.000 0.267 8 T C 1.594 176.311 174.700 0.029 0.000 1.046 8 T CA 1.858 63.999 62.100 0.068 0.000 1.139 8 T CB -0.684 68.211 68.868 0.045 0.000 0.871 8 T HN 0.923 nan 8.240 nan 0.000 0.454 9 T N -0.116 114.455 114.554 0.029 0.000 3.243 9 T HA 0.456 4.806 4.350 0.000 0.000 0.264 9 T C 0.331 175.032 174.700 0.002 0.000 1.000 9 T CA -0.413 61.691 62.100 0.007 0.000 0.901 9 T CB -0.031 68.843 68.868 0.009 0.000 1.083 9 T HN 0.292 nan 8.240 nan 0.000 0.559 10 S N 0.031 115.734 115.700 0.005 0.000 2.697 10 S HA 0.731 5.201 4.470 0.000 0.000 0.289 10 S C -0.743 173.824 174.600 -0.056 0.000 1.149 10 S CA -1.187 57.014 58.200 0.002 0.000 0.850 10 S CB 2.120 65.350 63.200 0.049 0.000 1.151 10 S HN 0.353 nan 8.310 nan 0.000 0.491 11 R N 0.181 120.655 120.500 -0.043 0.000 2.573 11 R HA 0.712 5.052 4.340 0.000 0.000 0.272 11 R C 0.087 176.375 176.300 -0.021 0.000 1.009 11 R CA -0.479 55.563 56.100 -0.097 0.000 1.059 11 R CB 1.282 31.546 30.300 -0.060 0.000 1.112 11 R HN 0.865 nan 8.270 nan 0.000 0.517 12 A N 2.830 125.606 122.820 -0.074 0.000 2.440 12 A HA 0.402 4.722 4.320 0.000 0.000 0.251 12 A C 0.124 177.800 177.584 0.154 0.000 1.089 12 A CA -0.153 51.961 52.037 0.128 0.000 0.779 12 A CB -0.156 18.845 19.000 0.002 0.000 1.022 12 A HN 0.744 nan 8.150 nan 0.000 0.492 13 I N 0.019 120.721 120.570 0.221 0.000 2.722 13 I HA 0.489 4.659 4.170 0.000 0.000 0.295 13 I C -1.016 175.211 176.117 0.183 0.000 1.161 13 I CA -1.197 60.210 61.300 0.179 0.000 1.032 13 I CB 1.441 39.502 38.000 0.102 0.000 1.244 13 I HN 0.345 nan 8.210 nan 0.000 0.421 14 L N 3.321 124.617 121.223 0.122 0.000 2.426 14 L HA 0.430 4.770 4.340 0.000 0.000 0.271 14 L C 0.352 177.221 176.870 -0.001 0.000 1.169 14 L CA 0.922 55.766 54.840 0.007 0.000 0.836 14 L CB 0.972 43.002 42.059 -0.048 0.000 1.112 14 L HN 0.946 nan 8.230 nan 0.000 0.465 15 T N 3.165 117.701 114.554 -0.031 0.000 2.923 15 T HA 0.228 4.578 4.350 0.000 0.000 0.311 15 T C -0.435 174.243 174.700 -0.036 0.000 1.183 15 T CA -0.746 61.342 62.100 -0.021 0.000 1.020 15 T CB 1.231 70.094 68.868 -0.009 0.000 1.165 15 T HN 0.584 nan 8.240 nan 0.000 0.482 16 N N 3.145 121.831 118.700 -0.024 0.000 2.439 16 N HA 0.149 4.889 4.740 0.000 0.000 0.243 16 N C 1.068 176.568 175.510 -0.017 0.000 1.088 16 N CA -0.198 52.836 53.050 -0.025 0.000 0.940 16 N CB 0.229 38.705 38.487 -0.018 0.000 1.180 16 N HN 0.626 nan 8.380 nan 0.000 0.505 17 c N 2.406 120.993 118.600 -0.022 0.000 2.468 17 c HA 0.176 4.746 4.570 0.000 0.000 0.277 17 c C 1.696 175.785 174.090 -0.002 0.000 1.400 17 c CA 0.747 57.071 56.329 -0.008 0.000 1.770 17 c CB -1.493 41.012 42.510 -0.010 0.000 1.905 17 c HN 0.932 nan 8.230 nan 0.000 0.519 18 G N 0.649 109.443 108.800 -0.009 0.000 2.531 18 G HA2 -0.258 3.702 3.960 0.000 0.000 0.274 18 G HA3 -0.258 3.702 3.960 0.000 0.000 0.274 18 G C 0.725 175.624 174.900 -0.002 0.000 1.159 18 G CA 0.507 45.604 45.100 -0.005 0.000 0.969 18 G HN 0.275 nan 8.290 nan 0.000 0.554 19 E N 1.997 122.198 120.200 0.002 0.000 2.072 19 E HA -0.042 4.308 4.350 0.000 0.000 0.190 19 E C 1.690 178.295 176.600 0.008 0.000 0.982 19 E CA 0.997 57.399 56.400 0.003 0.000 0.803 19 E CB -0.540 29.162 29.700 0.003 0.000 0.755 19 E HN 0.665 nan 8.360 nan 0.000 0.453 20 N N 1.687 120.395 118.700 0.013 0.000 2.202 20 N HA -0.064 4.676 4.740 0.000 0.000 0.218 20 N C 0.680 176.206 175.510 0.026 0.000 1.328 20 N CA 0.317 53.380 53.050 0.022 0.000 0.884 20 N CB 0.213 38.718 38.487 0.030 0.000 1.106 20 N HN -0.032 nan 8.380 nan 0.000 0.439 21 S N -1.068 114.655 115.700 0.038 0.000 2.607 21 S HA 0.583 5.053 4.470 0.000 0.000 0.272 21 S C 0.172 174.812 174.600 0.067 0.000 1.166 21 S CA -0.661 57.566 58.200 0.044 0.000 1.021 21 S CB 0.411 63.640 63.200 0.048 0.000 1.113 21 S HN 0.745 nan 8.310 nan 0.000 0.531 22 c N -0.436 118.209 118.600 0.074 0.000 3.161 22 c HA 0.922 5.492 4.570 0.000 0.000 0.330 22 c C -1.140 173.045 174.090 0.158 0.000 1.396 22 c CA -0.851 55.523 56.329 0.075 0.000 1.536 22 c CB 0.871 43.376 42.510 -0.007 0.000 1.978 22 c HN 0.990 nan 8.230 nan 0.000 0.454 23 Y N -0.884 119.420 120.300 0.006 0.000 2.597 23 Y HA 0.785 5.335 4.550 0.000 0.000 0.340 23 Y C -0.736 175.164 175.900 -0.001 0.000 1.097 23 Y CA -1.184 56.917 58.100 0.002 0.000 1.037 23 Y CB 1.124 39.577 38.460 -0.011 0.000 1.305 23 Y HN 0.667 nan 8.280 nan 0.000 0.463 24 R N 3.236 123.834 120.500 0.164 0.000 2.545 24 R HA 0.345 4.685 4.340 0.000 0.000 0.289 24 R C -1.557 174.831 176.300 0.147 0.000 1.327 24 R CA -0.649 55.496 56.100 0.074 0.000 1.040 24 R CB 0.924 31.256 30.300 0.052 0.000 1.176 24 R HN 0.881 nan 8.270 nan 0.000 0.518 25 K N 2.364 122.886 120.400 0.204 0.000 2.234 25 K HA 0.283 4.603 4.320 0.000 0.000 0.282 25 K C -0.959 175.691 176.600 0.083 0.000 1.039 25 K CA -0.087 56.289 56.287 0.148 0.000 0.928 25 K CB 0.987 33.593 32.500 0.177 0.000 1.039 25 K HN 0.717 nan 8.250 nan 0.000 0.470 26 S N 2.716 118.445 115.700 0.050 0.000 2.625 26 S HA 0.341 4.811 4.470 0.000 0.000 0.271 26 S C -0.972 173.634 174.600 0.010 0.000 1.161 26 S CA -1.190 57.028 58.200 0.030 0.000 0.820 26 S CB 1.134 64.349 63.200 0.024 0.000 1.137 26 S HN 0.729 nan 8.310 nan 0.000 0.470 27 R N 0.660 121.163 120.500 0.005 0.000 2.449 27 R HA 0.254 4.594 4.340 0.000 0.000 0.296 27 R C 1.605 177.896 176.300 -0.015 0.000 1.047 27 R CA -0.274 55.819 56.100 -0.011 0.000 1.018 27 R CB 0.434 30.736 30.300 0.002 0.000 0.962 27 R HN 0.844 nan 8.270 nan 0.000 0.428 28 R N 3.165 123.624 120.500 -0.069 0.000 2.070 28 R HA -0.110 4.230 4.340 0.000 0.000 0.232 28 R C 0.054 176.377 176.300 0.039 0.000 1.138 28 R CA 1.433 57.486 56.100 -0.079 0.000 0.936 28 R CB -0.094 30.057 30.300 -0.248 0.000 0.839 28 R HN 0.727 nan 8.270 nan 0.000 0.429 29 H N 0.895 119.968 119.070 0.006 0.000 2.482 29 H HA 0.259 4.815 4.556 0.000 0.000 0.344 29 H C -2.160 173.170 175.328 0.003 0.000 1.151 29 H CA -2.724 53.326 56.048 0.004 0.000 1.300 29 H CB 1.220 30.984 29.762 0.003 0.000 1.494 29 H HN 0.271 nan 8.280 nan 0.000 0.542 30 P HA 0.024 nan 4.420 nan 0.000 0.268 30 P C -2.498 174.835 177.300 0.055 0.000 1.205 30 P CA -1.181 61.957 63.100 0.064 0.000 0.771 30 P CB 0.005 31.726 31.700 0.036 0.000 0.858 31 P HA 0.145 nan 4.420 nan 0.000 0.266 31 P C -0.091 177.224 177.300 0.025 0.000 1.215 31 P CA 0.244 63.358 63.100 0.022 0.000 0.763 31 P CB 0.131 31.837 31.700 0.011 0.000 0.806 32 K N 3.720 124.133 120.400 0.023 0.000 2.751 32 K HA 0.174 4.494 4.320 0.000 0.000 0.252 32 K C 0.169 176.772 176.600 0.004 0.000 1.277 32 K CA -0.287 56.013 56.287 0.021 0.000 1.226 32 K CB -0.167 32.348 32.500 0.026 0.000 1.658 32 K HN 0.386 nan 8.250 nan 0.000 0.303 33 M N 1.174 120.775 119.600 0.001 0.000 2.249 33 M HA 0.016 4.496 4.480 0.000 0.000 0.340 33 M C 0.269 176.568 176.300 -0.003 0.000 1.166 33 M CA -0.043 55.251 55.300 -0.009 0.000 1.115 33 M CB 0.195 32.791 32.600 -0.007 0.000 1.606 33 M HN -0.060 nan 8.290 nan 0.000 0.448 34 V N 5.052 124.959 119.914 -0.012 0.000 2.432 34 V HA 0.049 4.169 4.120 0.000 0.000 0.271 34 V C 1.037 177.169 176.094 0.064 0.000 1.046 34 V CA -0.294 62.018 62.300 0.021 0.000 0.945 34 V CB 0.953 32.777 31.823 0.002 0.000 0.992 34 V HN 0.656 nan 8.190 nan 0.000 0.471 35 L N 4.108 125.384 121.223 0.088 0.000 2.554 35 L HA 0.553 4.893 4.340 0.000 0.000 0.225 35 L C 0.999 177.965 176.870 0.159 0.000 1.104 35 L CA 0.610 55.511 54.840 0.102 0.000 0.866 35 L CB -0.415 41.682 42.059 0.063 0.000 1.047 35 L HN 0.891 nan 8.230 nan 0.000 0.468 36 G N -0.316 108.584 108.800 0.167 0.000 2.378 36 G HA2 0.378 4.338 3.960 0.000 0.000 0.302 36 G HA3 0.378 4.338 3.960 0.000 0.000 0.302 36 G C -1.154 173.580 174.900 -0.276 0.000 1.669 36 G CA -0.981 44.092 45.100 -0.044 0.000 0.920 36 G HN -0.041 nan 8.290 nan 0.000 0.697 37 R N -0.132 119.882 120.500 -0.810 0.000 2.744 37 R HA 0.888 5.228 4.340 0.000 0.000 0.279 37 R C 0.263 176.000 176.300 -0.937 0.000 0.977 37 R CA -0.203 55.417 56.100 -0.800 0.000 0.906 37 R CB 2.503 32.486 30.300 -0.528 0.000 1.197 37 R HN 1.348 nan 8.270 nan 0.000 0.463 38 G N 0.301 108.258 108.800 -1.405 0.000 2.428 38 G HA2 0.316 4.276 3.960 0.000 0.000 0.305 38 G HA3 0.316 4.276 3.960 0.000 0.000 0.305 38 G C -1.309 173.298 174.900 -0.487 0.000 1.260 38 G CA -0.592 44.037 45.100 -0.786 0.000 0.853 38 G HN 0.614 nan 8.290 nan 0.000 0.480 39 c N 0.150 118.768 118.600 0.029 0.000 2.398 39 c HA 0.971 5.541 4.570 0.000 0.000 0.364 39 c C 1.144 175.435 174.090 0.336 0.000 1.219 39 c CA 1.004 57.416 56.329 0.139 0.000 2.312 39 c CB 0.095 42.650 42.510 0.075 0.000 2.428 39 c HN 2.288 nan 8.230 nan 0.000 0.564 40 G N 0.132 109.068 108.800 0.227 0.000 2.610 40 G HA2 -0.008 3.952 3.960 0.000 0.000 0.304 40 G HA3 -0.008 3.952 3.960 0.000 0.000 0.304 40 G C -0.813 174.179 174.900 0.153 0.000 1.309 40 G CA -0.071 45.119 45.100 0.150 0.000 0.906 40 G HN 1.265 nan 8.290 nan 0.000 0.521 41 c N 3.049 121.659 118.600 0.016 0.000 3.164 41 c HA 0.657 5.227 4.570 0.000 0.000 0.250 41 c C -1.676 172.348 174.090 -0.111 0.000 1.151 41 c CA -0.742 55.576 56.329 -0.017 0.000 1.449 41 c CB -0.501 42.018 42.510 0.015 0.000 1.825 41 c HN 0.815 nan 8.230 nan 0.000 0.478 42 P HA 0.409 nan 4.420 nan 0.000 0.277 42 P C -2.627 174.571 177.300 -0.169 0.000 1.240 42 P CA -0.897 62.048 63.100 -0.258 0.000 0.798 42 P CB 0.686 32.109 31.700 -0.462 0.000 0.979 43 P HA 0.143 nan 4.420 nan 0.000 0.271 43 P C 0.261 177.515 177.300 -0.078 0.000 1.218 43 P CA 0.193 63.245 63.100 -0.079 0.000 0.780 43 P CB 0.785 32.448 31.700 -0.062 0.000 0.901 44 G N 0.620 109.387 108.800 -0.054 0.000 2.890 44 G HA2 0.480 4.440 3.960 0.000 0.000 0.189 44 G HA3 0.480 4.440 3.960 0.000 0.000 0.189 44 G C -0.813 174.061 174.900 -0.043 0.000 1.342 44 G CA -0.024 45.048 45.100 -0.047 0.000 1.026 44 G HN 0.583 nan 8.290 nan 0.000 0.579 45 D N -3.333 117.040 120.400 -0.044 0.000 2.992 45 D HA 0.108 4.748 4.640 0.000 0.000 0.349 45 D C 0.265 176.528 176.300 -0.061 0.000 1.393 45 D CA -0.460 53.513 54.000 -0.045 0.000 0.887 45 D CB 0.649 41.423 40.800 -0.043 0.000 1.447 45 D HN 0.151 nan 8.370 nan 0.000 0.524 46 D N -0.251 120.111 120.400 -0.064 0.000 2.097 46 D HA -0.102 4.538 4.640 0.000 0.000 0.195 46 D C 1.241 177.433 176.300 -0.180 0.000 0.989 46 D CA 1.146 55.090 54.000 -0.093 0.000 0.827 46 D CB 0.075 40.839 40.800 -0.059 0.000 0.966 46 D HN 0.264 nan 8.370 nan 0.000 0.456 47 N N 0.215 118.831 118.700 -0.140 0.000 2.336 47 N HA 0.025 4.765 4.740 0.000 0.000 0.177 47 N C 0.655 176.091 175.510 -0.123 0.000 1.018 47 N CA 0.170 53.124 53.050 -0.159 0.000 0.878 47 N CB 0.556 38.990 38.487 -0.089 0.000 0.997 47 N HN 0.197 nan 8.380 nan 0.000 0.433 48 L N 1.845 123.019 121.223 -0.082 0.000 2.265 48 L HA 0.256 4.596 4.340 0.000 0.000 0.288 48 L C 0.426 177.268 176.870 -0.047 0.000 1.058 48 L CA -0.329 54.479 54.840 -0.052 0.000 0.809 48 L CB 1.137 43.174 42.059 -0.037 0.000 1.179 48 L HN 0.064 nan 8.230 nan 0.000 0.429 49 E N 3.862 124.045 120.200 -0.029 0.000 2.133 49 E HA 0.433 4.783 4.350 0.000 0.000 0.274 49 E C -1.491 175.118 176.600 0.015 0.000 0.930 49 E CA -0.675 55.718 56.400 -0.011 0.000 0.770 49 E CB 1.707 31.406 29.700 -0.003 0.000 1.104 49 E HN 0.320 nan 8.360 nan 0.000 0.403 50 V N 5.316 125.239 119.914 0.015 0.000 2.384 50 V HA 0.321 4.441 4.120 0.000 0.000 0.287 50 V C -0.363 175.764 176.094 0.055 0.000 1.020 50 V CA -0.804 61.521 62.300 0.042 0.000 0.850 50 V CB 1.320 33.143 31.823 -0.001 0.000 0.987 50 V HN 0.624 nan 8.190 nan 0.000 0.436 51 K N 3.964 124.415 120.400 0.085 0.000 2.339 51 K HA 0.592 4.912 4.320 0.000 0.000 0.264 51 K C -0.966 175.696 176.600 0.102 0.000 0.986 51 K CA -0.382 55.951 56.287 0.078 0.000 0.866 51 K CB 1.482 34.024 32.500 0.070 0.000 1.103 51 K HN 0.645 nan 8.250 nan 0.000 0.441 52 c N 2.052 120.703 118.600 0.086 0.000 2.364 52 c HA 0.670 5.240 4.570 0.000 0.000 0.356 52 c C 0.657 174.788 174.090 0.069 0.000 1.201 52 c CA -0.747 55.638 56.329 0.095 0.000 2.227 52 c CB -0.223 42.334 42.510 0.079 0.000 2.387 52 c HN 1.057 nan 8.230 nan 0.000 0.546 53 c N 0.627 119.265 118.600 0.064 0.000 3.323 53 c HA 0.923 5.493 4.570 0.000 0.000 0.324 53 c C 0.664 174.774 174.090 0.035 0.000 1.428 53 c CA 0.250 56.606 56.329 0.046 0.000 1.368 53 c CB 1.056 43.594 42.510 0.047 0.000 1.731 53 c HN 0.997 nan 8.230 nan 0.000 0.455 54 T N -3.093 111.474 114.554 0.023 0.000 3.507 54 T HA 0.150 4.500 4.350 0.000 0.000 0.280 54 T C 1.398 176.100 174.700 0.004 0.000 0.976 54 T CA 1.027 63.135 62.100 0.014 0.000 1.096 54 T CB -0.663 68.213 68.868 0.014 0.000 1.168 54 T HN 0.655 nan 8.240 nan 0.000 0.463 55 S N 3.066 118.768 115.700 0.004 0.000 2.335 55 S HA 0.121 4.591 4.470 0.000 0.000 0.217 55 S C -0.502 174.092 174.600 -0.009 0.000 1.032 55 S CA 1.432 59.630 58.200 -0.003 0.000 0.985 55 S CB -1.424 61.776 63.200 -0.001 0.000 0.896 55 S HN 0.442 nan 8.310 nan 0.000 0.445 56 P HA -0.161 nan 4.420 nan 0.000 0.219 56 P C -0.157 177.125 177.300 -0.030 0.000 1.158 56 P CA 1.561 64.653 63.100 -0.015 0.000 0.895 56 P CB -0.182 31.516 31.700 -0.004 0.000 0.792 57 D N -1.533 118.846 120.400 -0.035 0.000 4.874 57 D HA -0.177 4.463 4.640 0.000 0.000 0.228 57 D C 0.039 176.282 176.300 -0.095 0.000 1.423 57 D CA 1.075 55.038 54.000 -0.061 0.000 1.130 57 D CB -0.579 40.186 40.800 -0.058 0.000 0.564 57 D HN 0.374 nan 8.370 nan 0.000 0.272 58 K N 2.261 122.579 120.400 -0.136 0.000 3.299 58 K HA -0.271 4.049 4.320 0.000 0.000 0.284 58 K C 1.177 177.755 176.600 -0.038 0.000 1.235 58 K CA 1.533 57.675 56.287 -0.240 0.000 0.833 58 K CB -2.344 29.966 32.500 -0.318 0.000 1.330 58 K HN 0.637 nan 8.250 nan 0.000 0.510 59 c N -0.290 118.316 118.600 0.010 0.000 2.563 59 c HA 0.124 4.694 4.570 0.000 0.000 0.268 59 c C 1.645 175.822 174.090 0.145 0.000 1.365 59 c CA 0.273 56.645 56.329 0.072 0.000 1.754 59 c CB -1.021 41.511 42.510 0.036 0.000 1.932 59 c HN 0.639 nan 8.230 nan 0.000 0.536 60 N N 0.339 119.126 118.700 0.146 0.000 2.471 60 N HA -0.052 4.688 4.740 0.000 0.000 0.205 60 N C 0.022 175.679 175.510 0.245 0.000 1.251 60 N CA -0.169 52.967 53.050 0.143 0.000 0.843 60 N CB -0.866 37.640 38.487 0.032 0.000 1.044 60 N HN 0.779 nan 8.380 nan 0.000 0.461 61 Y N 0.000 120.426 120.300 0.209 0.000 2.660 61 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 61 Y CA 0.000 58.210 58.100 0.183 0.000 1.940 61 Y CB 0.000 38.636 38.460 0.293 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758