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 1mah_1_F 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 0.000 174.679 174.700 -0.036 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 M N 2.410 121.977 119.600 -0.055 0.000 2.143 2 M HA 0.453 4.933 4.480 0.000 0.000 0.348 2 M C -0.120 176.100 176.300 -0.133 0.000 1.375 2 M CA -0.346 54.895 55.300 -0.098 0.000 1.124 2 M CB -0.460 32.071 32.600 -0.116 0.000 1.669 2 M HN 0.783 nan 8.290 nan 0.000 0.469 3 c N 2.802 121.316 118.600 -0.143 0.000 3.028 3 c HA 0.690 5.260 4.570 0.000 0.000 0.338 3 c C -0.335 173.638 174.090 -0.195 0.000 1.366 3 c CA -0.937 55.313 56.329 -0.131 0.000 1.610 3 c CB 1.799 44.285 42.510 -0.040 0.000 2.063 3 c HN 0.718 nan 8.230 nan 0.000 0.463 4 Y N 0.451 120.737 120.300 -0.025 0.000 2.352 4 Y HA 0.551 5.101 4.550 0.000 0.000 0.326 4 Y C 0.644 176.513 175.900 -0.052 0.000 1.166 4 Y CA 0.147 58.240 58.100 -0.013 0.000 1.182 4 Y CB 1.402 39.867 38.460 0.007 0.000 1.216 4 Y HN 0.596 nan 8.280 nan 0.000 0.474 5 S N 3.480 119.275 115.700 0.157 0.000 2.538 5 S HA 0.666 5.136 4.470 0.000 0.000 0.288 5 S C -1.597 173.088 174.600 0.140 0.000 1.108 5 S CA -0.450 57.768 58.200 0.031 0.000 0.971 5 S CB 0.546 63.745 63.200 -0.002 0.000 1.041 5 S HN 0.895 nan 8.310 nan 0.000 0.483 6 H N 0.326 119.370 119.070 -0.042 0.000 2.961 6 H HA 0.284 4.840 4.556 0.000 0.000 0.278 6 H C -1.027 174.294 175.328 -0.011 0.000 1.338 6 H CA -0.562 55.473 56.048 -0.022 0.000 1.373 6 H CB 0.068 29.811 29.762 -0.030 0.000 1.915 6 H HN 0.640 nan 8.280 nan 0.000 0.500 7 T N -1.147 113.440 114.554 0.054 0.000 2.946 7 T HA 0.256 4.606 4.350 0.000 0.000 0.295 7 T C 1.317 176.094 174.700 0.130 0.000 1.143 7 T CA 0.150 62.263 62.100 0.022 0.000 0.944 7 T CB 0.199 69.089 68.868 0.037 0.000 1.800 7 T HN 0.701 nan 8.240 nan 0.000 0.590 8 T N -1.306 113.298 114.554 0.083 0.000 3.129 8 T HA 0.133 4.483 4.350 0.000 0.000 0.251 8 T C 1.289 176.030 174.700 0.068 0.000 1.117 8 T CA 0.560 62.713 62.100 0.089 0.000 1.034 8 T CB -0.751 68.147 68.868 0.049 0.000 0.968 8 T HN 0.830 nan 8.240 nan 0.000 0.526 9 T N -1.968 112.625 114.554 0.065 0.000 3.170 9 T HA 0.420 4.770 4.350 0.000 0.000 0.288 9 T C 0.288 175.013 174.700 0.041 0.000 0.992 9 T CA -0.492 61.632 62.100 0.040 0.000 0.909 9 T CB 0.363 69.249 68.868 0.029 0.000 1.133 9 T HN 0.233 nan 8.240 nan 0.000 0.530 10 S N 0.480 116.220 115.700 0.068 0.000 2.600 10 S HA 0.764 5.234 4.470 0.000 0.000 0.300 10 S C -0.468 174.146 174.600 0.024 0.000 1.087 10 S CA -0.848 57.388 58.200 0.061 0.000 0.965 10 S CB 2.014 65.271 63.200 0.094 0.000 1.089 10 S HN 0.408 nan 8.310 nan 0.000 0.496 11 R N 1.142 121.643 120.500 0.001 0.000 2.577 11 R HA 0.663 5.003 4.340 0.000 0.000 0.269 11 R C -0.273 176.000 176.300 -0.045 0.000 1.084 11 R CA 0.083 56.151 56.100 -0.052 0.000 1.163 11 R CB 0.587 30.872 30.300 -0.025 0.000 1.100 11 R HN 0.719 nan 8.270 nan 0.000 0.547 12 A N 4.824 127.573 122.820 -0.118 0.000 2.457 12 A HA 0.253 4.573 4.320 0.000 0.000 0.298 12 A C -0.238 177.427 177.584 0.135 0.000 1.288 12 A CA -0.262 51.758 52.037 -0.029 0.000 0.956 12 A CB -0.526 18.365 19.000 -0.182 0.000 1.135 12 A HN 0.441 nan 8.150 nan 0.000 0.535 13 I N 1.764 122.423 120.570 0.147 0.000 2.797 13 I HA 0.319 4.489 4.170 0.000 0.000 0.310 13 I C -0.039 176.134 176.117 0.092 0.000 0.990 13 I CA -1.016 60.345 61.300 0.102 0.000 1.228 13 I CB 1.306 39.343 38.000 0.062 0.000 1.406 13 I HN 0.448 nan 8.210 nan 0.000 0.534 14 L N 3.165 124.387 121.223 -0.002 0.000 2.294 14 L HA 0.426 4.766 4.340 0.000 0.000 0.283 14 L C -0.299 176.527 176.870 -0.074 0.000 1.015 14 L CA 0.213 54.984 54.840 -0.115 0.000 0.831 14 L CB 1.036 42.983 42.059 -0.187 0.000 1.217 14 L HN 0.572 nan 8.230 nan 0.000 0.420 15 T N 3.302 117.815 114.554 -0.069 0.000 2.786 15 T HA 0.267 4.617 4.350 0.000 0.000 0.283 15 T C -0.194 174.476 174.700 -0.049 0.000 0.992 15 T CA -0.546 61.528 62.100 -0.043 0.000 0.954 15 T CB 0.897 69.752 68.868 -0.023 0.000 0.934 15 T HN 0.420 nan 8.240 nan 0.000 0.440 16 N N 1.825 120.501 118.700 -0.040 0.000 2.429 16 N HA -0.002 4.738 4.740 0.000 0.000 0.271 16 N C 0.561 176.059 175.510 -0.021 0.000 1.272 16 N CA -0.399 52.631 53.050 -0.034 0.000 0.921 16 N CB 0.075 38.546 38.487 -0.026 0.000 1.128 16 N HN 0.615 nan 8.380 nan 0.000 0.481 17 c N 2.850 121.439 118.600 -0.020 0.000 2.613 17 c HA 0.355 4.925 4.570 0.000 0.000 0.273 17 c C 1.564 175.654 174.090 0.000 0.000 1.304 17 c CA 0.136 56.462 56.329 -0.005 0.000 1.702 17 c CB -1.749 40.761 42.510 -0.000 0.000 1.792 17 c HN 0.931 nan 8.230 nan 0.000 0.588 18 G N 1.305 110.102 108.800 -0.005 0.000 2.574 18 G HA2 -0.270 3.690 3.960 0.000 0.000 0.282 18 G HA3 -0.270 3.690 3.960 0.000 0.000 0.282 18 G C -0.227 174.674 174.900 0.001 0.000 1.257 18 G CA -0.208 44.891 45.100 -0.002 0.000 0.956 18 G HN 0.578 nan 8.290 nan 0.000 0.560 19 E N 1.667 121.869 120.200 0.004 0.000 1.979 19 E HA 0.356 4.706 4.350 0.000 0.000 0.285 19 E C 0.208 176.814 176.600 0.010 0.000 1.188 19 E CA -0.105 56.298 56.400 0.006 0.000 1.214 19 E CB 0.003 29.705 29.700 0.005 0.000 1.210 19 E HN 0.391 nan 8.360 nan 0.000 0.477 20 N N 0.047 118.756 118.700 0.014 0.000 2.825 20 N HA 0.143 4.883 4.740 0.000 0.000 0.253 20 N C -1.285 174.243 175.510 0.030 0.000 1.426 20 N CA -0.629 52.434 53.050 0.022 0.000 0.851 20 N CB 1.509 40.011 38.487 0.025 0.000 1.470 20 N HN 0.073 nan 8.380 nan 0.000 0.517 21 S N -0.247 115.478 115.700 0.041 0.000 2.586 21 S HA 0.658 5.128 4.470 0.000 0.000 0.274 21 S C 0.274 174.923 174.600 0.082 0.000 1.281 21 S CA -0.640 57.593 58.200 0.055 0.000 1.035 21 S CB -0.339 62.893 63.200 0.054 0.000 0.962 21 S HN 0.750 nan 8.310 nan 0.000 0.512 22 c N 1.694 120.345 118.600 0.086 0.000 2.634 22 c HA 0.917 5.487 4.570 0.000 0.000 0.313 22 c C -0.340 173.831 174.090 0.135 0.000 1.198 22 c CA -1.306 55.080 56.329 0.094 0.000 1.605 22 c CB -0.555 41.965 42.510 0.017 0.000 2.196 22 c HN 0.973 nan 8.230 nan 0.000 0.486 23 Y N -0.003 120.309 120.300 0.020 0.000 2.593 23 Y HA 0.849 5.399 4.550 0.000 0.000 0.330 23 Y C 0.097 176.008 175.900 0.019 0.000 1.223 23 Y CA -1.584 56.525 58.100 0.014 0.000 1.350 23 Y CB 0.792 39.248 38.460 -0.006 0.000 1.499 23 Y HN 0.937 nan 8.280 nan 0.000 0.554 24 R N 1.823 122.467 120.500 0.241 0.000 2.772 24 R HA 0.240 4.580 4.340 0.000 0.000 0.288 24 R C -1.892 174.524 176.300 0.192 0.000 1.365 24 R CA -0.577 55.594 56.100 0.119 0.000 1.023 24 R CB 1.065 31.409 30.300 0.074 0.000 1.261 24 R HN 0.893 nan 8.270 nan 0.000 0.422 25 K N 2.781 123.313 120.400 0.220 0.000 2.264 25 K HA 0.306 4.626 4.320 0.000 0.000 0.277 25 K C -0.942 175.698 176.600 0.067 0.000 1.067 25 K CA -0.174 56.196 56.287 0.138 0.000 0.900 25 K CB 1.002 33.594 32.500 0.154 0.000 1.124 25 K HN 0.659 nan 8.250 nan 0.000 0.469 26 S N 2.900 118.622 115.700 0.038 0.000 2.632 26 S HA 0.436 4.906 4.470 0.000 0.000 0.289 26 S C -0.523 174.074 174.600 -0.005 0.000 1.115 26 S CA -1.146 57.065 58.200 0.019 0.000 0.889 26 S CB 1.699 64.910 63.200 0.018 0.000 1.116 26 S HN 0.669 nan 8.310 nan 0.000 0.486 27 R N 0.343 120.837 120.500 -0.009 0.000 2.537 27 R HA 0.222 4.562 4.340 0.000 0.000 0.280 27 R C 1.280 177.544 176.300 -0.060 0.000 1.058 27 R CA -0.507 55.576 56.100 -0.029 0.000 1.057 27 R CB 0.429 30.724 30.300 -0.008 0.000 0.973 27 R HN 0.620 nan 8.270 nan 0.000 0.438 28 R N 2.212 122.628 120.500 -0.140 0.000 2.062 28 R HA -0.036 4.304 4.340 0.000 0.000 0.231 28 R C 0.036 176.203 176.300 -0.221 0.000 1.136 28 R CA 1.602 57.553 56.100 -0.248 0.000 0.948 28 R CB -0.355 29.671 30.300 -0.456 0.000 0.845 28 R HN 0.703 nan 8.270 nan 0.000 0.430 29 H N -0.222 118.852 119.070 0.007 0.000 2.479 29 H HA 0.319 4.875 4.556 0.000 0.000 0.335 29 H C -2.138 173.193 175.328 0.006 0.000 1.142 29 H CA -2.350 53.702 56.048 0.006 0.000 1.234 29 H CB 1.068 30.833 29.762 0.005 0.000 1.503 29 H HN 0.012 nan 8.280 nan 0.000 0.510 30 P HA -0.051 nan 4.420 nan 0.000 0.263 30 P C -2.388 174.950 177.300 0.063 0.000 1.175 30 P CA -0.548 62.596 63.100 0.073 0.000 0.761 30 P CB -0.034 31.698 31.700 0.053 0.000 0.794 31 P HA 0.187 nan 4.420 nan 0.000 0.282 31 P C -0.467 176.850 177.300 0.028 0.000 1.262 31 P CA -0.182 62.936 63.100 0.029 0.000 0.773 31 P CB 0.488 32.199 31.700 0.019 0.000 0.879 32 K N 3.649 124.065 120.400 0.026 0.000 2.408 32 K HA 0.146 4.466 4.320 0.000 0.000 0.231 32 K C 0.181 176.787 176.600 0.009 0.000 1.261 32 K CA -0.134 56.163 56.287 0.018 0.000 1.193 32 K CB -0.246 32.265 32.500 0.020 0.000 1.431 32 K HN 0.393 nan 8.250 nan 0.000 0.243 33 M N 1.463 121.068 119.600 0.009 0.000 2.238 33 M HA 0.062 4.542 4.480 0.000 0.000 0.347 33 M C 0.220 176.527 176.300 0.011 0.000 1.173 33 M CA -0.289 55.015 55.300 0.006 0.000 1.147 33 M CB 0.758 33.363 32.600 0.008 0.000 1.547 33 M HN -0.021 nan 8.290 nan 0.000 0.455 34 V N 5.274 125.196 119.914 0.013 0.000 2.461 34 V HA 0.134 4.254 4.120 0.000 0.000 0.275 34 V C 1.125 177.263 176.094 0.075 0.000 1.047 34 V CA -0.141 62.183 62.300 0.040 0.000 0.955 34 V CB 0.754 32.600 31.823 0.038 0.000 0.988 34 V HN 0.691 nan 8.190 nan 0.000 0.471 35 L N 4.703 125.964 121.223 0.064 0.000 2.741 35 L HA 0.508 4.848 4.340 0.000 0.000 0.237 35 L C 0.851 177.734 176.870 0.022 0.000 1.178 35 L CA 0.297 55.170 54.840 0.054 0.000 0.973 35 L CB -0.226 41.852 42.059 0.031 0.000 1.255 35 L HN 0.948 nan 8.230 nan 0.000 0.498 36 G N 0.921 109.704 108.800 -0.029 0.000 2.528 36 G HA2 -0.030 3.930 3.960 0.000 0.000 0.681 36 G HA3 -0.030 3.930 3.960 0.000 0.000 0.681 36 G C -1.062 173.534 174.900 -0.507 0.000 1.340 36 G CA -1.012 43.764 45.100 -0.540 0.000 0.855 36 G HN 0.168 nan 8.290 nan 0.000 0.649 37 R N -0.123 119.820 120.500 -0.928 0.000 2.854 37 R HA 0.903 5.243 4.340 0.000 0.000 0.271 37 R C 0.354 176.080 176.300 -0.956 0.000 0.994 37 R CA -0.347 55.303 56.100 -0.750 0.000 0.945 37 R CB 2.317 32.446 30.300 -0.284 0.000 1.194 37 R HN 1.614 nan 8.270 nan 0.000 0.476 38 G N -0.004 107.930 108.800 -1.444 0.000 2.488 38 G HA2 0.364 4.324 3.960 0.000 0.000 0.301 38 G HA3 0.364 4.324 3.960 0.000 0.000 0.301 38 G C -1.004 173.653 174.900 -0.406 0.000 1.339 38 G CA -0.678 43.967 45.100 -0.758 0.000 0.803 38 G HN 0.626 nan 8.290 nan 0.000 0.482 39 c N -0.458 118.131 118.600 -0.019 0.000 2.470 39 c HA 0.939 5.509 4.570 0.000 0.000 0.350 39 c C 1.431 175.673 174.090 0.254 0.000 1.341 39 c CA 0.956 57.337 56.329 0.087 0.000 2.440 39 c CB 0.155 42.696 42.510 0.053 0.000 2.295 39 c HN 2.368 nan 8.230 nan 0.000 0.645 40 G N -0.952 107.952 108.800 0.173 0.000 2.782 40 G HA2 -0.071 3.889 3.960 0.000 0.000 0.228 40 G HA3 -0.071 3.889 3.960 0.000 0.000 0.228 40 G C -0.690 174.317 174.900 0.177 0.000 1.372 40 G CA -0.124 45.059 45.100 0.139 0.000 0.862 40 G HN 1.619 nan 8.290 nan 0.000 0.547 41 c N 3.041 121.670 118.600 0.047 0.000 2.949 41 c HA 0.702 5.272 4.570 0.000 0.000 0.306 41 c C -1.652 172.373 174.090 -0.108 0.000 1.045 41 c CA -0.543 55.786 56.329 -0.001 0.000 1.414 41 c CB -0.023 42.505 42.510 0.030 0.000 1.854 41 c HN 0.919 nan 8.230 nan 0.000 0.487 42 P HA 0.511 nan 4.420 nan 0.000 0.282 42 P C -2.795 174.399 177.300 -0.177 0.000 1.259 42 P CA -1.051 61.900 63.100 -0.249 0.000 0.826 42 P CB 0.870 32.320 31.700 -0.417 0.000 1.064 43 P HA 0.230 nan 4.420 nan 0.000 0.281 43 P C 0.102 177.347 177.300 -0.092 0.000 1.252 43 P CA 0.146 63.193 63.100 -0.088 0.000 0.778 43 P CB 1.074 32.735 31.700 -0.065 0.000 0.895 44 G N 2.656 111.411 108.800 -0.074 0.000 2.642 44 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 44 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 44 G C -0.808 174.062 174.900 -0.051 0.000 1.345 44 G CA -0.559 44.502 45.100 -0.066 0.000 1.043 44 G HN 0.610 nan 8.290 nan 0.000 0.528 45 D N -2.907 117.464 120.400 -0.047 0.000 2.614 45 D HA 0.289 4.929 4.640 0.000 0.000 0.264 45 D C 0.422 176.693 176.300 -0.047 0.000 1.092 45 D CA -0.447 53.530 54.000 -0.040 0.000 1.071 45 D CB 0.540 41.320 40.800 -0.034 0.000 1.443 45 D HN 0.336 nan 8.370 nan 0.000 0.528 46 D N -0.568 119.808 120.400 -0.040 0.000 2.265 46 D HA -0.206 4.434 4.640 0.000 0.000 0.208 46 D C 0.805 177.046 176.300 -0.098 0.000 0.977 46 D CA 1.093 55.060 54.000 -0.053 0.000 0.871 46 D CB -0.719 40.071 40.800 -0.016 0.000 0.925 46 D HN 0.473 nan 8.370 nan 0.000 0.485 47 N N -1.023 117.635 118.700 -0.071 0.000 2.409 47 N HA 0.111 4.851 4.740 0.000 0.000 0.179 47 N C -0.428 175.026 175.510 -0.093 0.000 1.032 47 N CA 0.402 53.406 53.050 -0.077 0.000 0.898 47 N CB 0.066 38.532 38.487 -0.036 0.000 0.971 47 N HN 0.252 nan 8.380 nan 0.000 0.441 48 L N -1.804 119.370 121.223 -0.081 0.000 2.562 48 L HA 0.486 4.826 4.340 0.000 0.000 0.266 48 L C -1.093 175.745 176.870 -0.054 0.000 0.949 48 L CA -0.985 53.815 54.840 -0.065 0.000 0.879 48 L CB 1.691 43.726 42.059 -0.039 0.000 1.278 48 L HN -0.178 nan 8.230 nan 0.000 0.404 49 E N 1.879 122.050 120.200 -0.048 0.000 2.383 49 E HA 0.499 4.849 4.350 0.000 0.000 0.264 49 E C -0.890 175.709 176.600 -0.002 0.000 1.050 49 E CA -0.516 55.868 56.400 -0.027 0.000 0.896 49 E CB 2.027 31.716 29.700 -0.018 0.000 0.982 49 E HN 0.493 nan 8.360 nan 0.000 0.424 50 V N 2.180 122.097 119.914 0.004 0.000 2.385 50 V HA 0.282 4.402 4.120 0.000 0.000 0.277 50 V C 0.125 176.248 176.094 0.048 0.000 1.012 50 V CA -0.757 61.560 62.300 0.029 0.000 0.832 50 V CB 0.941 32.751 31.823 -0.021 0.000 1.028 50 V HN 0.669 nan 8.190 nan 0.000 0.436 51 K N 2.058 122.502 120.400 0.073 0.000 2.249 51 K HA 0.644 4.964 4.320 0.000 0.000 0.280 51 K C -0.421 176.239 176.600 0.100 0.000 1.033 51 K CA -0.243 56.087 56.287 0.071 0.000 0.946 51 K CB 1.087 33.627 32.500 0.068 0.000 1.005 51 K HN 0.793 nan 8.250 nan 0.000 0.469 52 c N 1.973 120.622 118.600 0.081 0.000 2.408 52 c HA 0.756 5.326 4.570 0.000 0.000 0.321 52 c C 0.619 174.752 174.090 0.071 0.000 1.245 52 c CA -1.223 55.161 56.329 0.093 0.000 1.523 52 c CB -0.377 42.179 42.510 0.076 0.000 2.178 52 c HN 1.085 nan 8.230 nan 0.000 0.488 53 c N 1.579 120.224 118.600 0.074 0.000 2.871 53 c HA 0.950 5.520 4.570 0.000 0.000 0.351 53 c C 1.093 175.212 174.090 0.049 0.000 1.338 53 c CA 0.105 56.468 56.329 0.058 0.000 1.686 53 c CB 1.042 43.589 42.510 0.063 0.000 2.135 53 c HN 0.933 nan 8.230 nan 0.000 0.476 54 T N -2.482 112.095 114.554 0.038 0.000 3.029 54 T HA 0.381 4.731 4.350 0.000 0.000 0.256 54 T C 0.254 174.967 174.700 0.022 0.000 0.914 54 T CA 0.737 62.855 62.100 0.029 0.000 0.880 54 T CB -0.478 68.405 68.868 0.024 0.000 1.246 54 T HN 1.656 nan 8.240 nan 0.000 0.523 55 S N 1.508 117.221 115.700 0.023 0.000 2.537 55 S HA 0.772 5.242 4.470 0.000 0.000 0.271 55 S C -3.167 171.445 174.600 0.020 0.000 1.148 55 S CA -1.085 57.125 58.200 0.017 0.000 0.868 55 S CB 2.386 65.592 63.200 0.011 0.000 1.115 55 S HN 0.198 nan 8.310 nan 0.000 0.461 56 P HA 0.547 nan 4.420 nan 0.000 0.348 56 P C -1.078 176.227 177.300 0.008 0.000 1.286 56 P CA -0.352 62.753 63.100 0.008 0.000 0.781 56 P CB 0.221 31.923 31.700 0.003 0.000 1.688 57 D N -0.285 120.112 120.400 -0.006 0.000 2.378 57 D HA 0.040 4.680 4.640 0.000 0.000 0.238 57 D C 0.450 176.750 176.300 -0.001 0.000 1.180 57 D CA 0.290 54.275 54.000 -0.025 0.000 0.895 57 D CB 0.002 40.774 40.800 -0.046 0.000 1.192 57 D HN 0.319 nan 8.370 nan 0.000 0.438 58 K N -0.581 119.802 120.400 -0.028 0.000 3.048 58 K HA -0.263 4.057 4.320 0.000 0.000 0.274 58 K C 1.361 178.100 176.600 0.232 0.000 1.098 58 K CA 0.815 57.169 56.287 0.112 0.000 0.807 58 K CB -2.272 30.344 32.500 0.193 0.000 1.217 58 K HN 0.626 nan 8.250 nan 0.000 0.477 59 c N 0.475 119.154 118.600 0.131 0.000 2.432 59 c HA -0.032 4.538 4.570 0.000 0.000 0.280 59 c C 1.606 175.796 174.090 0.167 0.000 1.353 59 c CA 0.587 56.991 56.329 0.125 0.000 1.766 59 c CB -0.825 41.727 42.510 0.072 0.000 1.924 59 c HN 0.577 nan 8.230 nan 0.000 0.509 60 N N -0.008 118.803 118.700 0.186 0.000 2.484 60 N HA -0.008 4.732 4.740 0.000 0.000 0.245 60 N C -0.137 175.502 175.510 0.214 0.000 1.184 60 N CA -0.366 52.783 53.050 0.165 0.000 0.884 60 N CB -0.874 37.670 38.487 0.094 0.000 1.182 60 N HN 0.770 nan 8.380 nan 0.000 0.493 61 Y N 0.000 120.370 120.300 0.117 0.000 2.660 61 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 61 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 61 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758