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 2x8b_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 0.000 174.668 174.700 -0.053 0.000 1.109 1 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 1 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 2 M N 2.024 121.580 119.600 -0.074 0.000 2.108 2 M HA 0.479 4.959 4.480 0.000 0.000 0.347 2 M C -0.256 175.946 176.300 -0.163 0.000 1.326 2 M CA -0.624 54.615 55.300 -0.102 0.000 1.126 2 M CB -0.174 32.365 32.600 -0.103 0.000 1.606 2 M HN 0.888 nan 8.290 nan 0.000 0.462 3 c N 3.088 121.594 118.600 -0.156 0.000 2.719 3 c HA 0.625 5.195 4.570 0.000 0.000 0.327 3 c C -0.119 173.859 174.090 -0.188 0.000 1.238 3 c CA -0.741 55.473 56.329 -0.192 0.000 1.727 3 c CB 1.769 44.214 42.510 -0.108 0.000 2.256 3 c HN 0.690 nan 8.230 nan 0.000 0.489 4 Y N 1.115 121.395 120.300 -0.033 0.000 2.336 4 Y HA 0.451 5.001 4.550 0.000 0.000 0.331 4 Y C 0.826 176.662 175.900 -0.105 0.000 1.211 4 Y CA 0.459 58.547 58.100 -0.020 0.000 1.346 4 Y CB 0.820 39.297 38.460 0.029 0.000 1.271 4 Y HN 0.581 nan 8.280 nan 0.000 0.538 5 S N 2.417 118.204 115.700 0.145 0.000 2.603 5 S HA 0.702 5.172 4.470 0.000 0.000 0.274 5 S C -1.573 173.071 174.600 0.074 0.000 1.168 5 S CA -0.472 57.715 58.200 -0.022 0.000 0.963 5 S CB 0.329 63.528 63.200 -0.001 0.000 1.078 5 S HN 0.941 nan 8.310 nan 0.000 0.477 6 H N -0.367 118.696 119.070 -0.013 0.000 2.838 6 H HA 0.652 5.208 4.556 0.000 0.000 0.269 6 H C -0.538 174.794 175.328 0.007 0.000 1.463 6 H CA -0.360 55.685 56.048 -0.005 0.000 1.141 6 H CB 0.330 30.077 29.762 -0.024 0.000 1.821 6 H HN 0.612 nan 8.280 nan 0.000 0.544 7 T N -3.724 110.986 114.554 0.260 0.000 2.718 7 T HA 0.316 4.666 4.350 0.000 0.000 0.267 7 T C 0.787 175.628 174.700 0.235 0.000 0.957 7 T CA -0.147 62.060 62.100 0.179 0.000 1.025 7 T CB 1.070 69.995 68.868 0.095 0.000 1.355 7 T HN 0.632 nan 8.240 nan 0.000 0.572 8 T N 1.520 116.148 114.554 0.122 0.000 2.833 8 T HA -0.003 4.347 4.350 0.000 0.000 0.269 8 T C 1.509 176.237 174.700 0.046 0.000 1.054 8 T CA 1.957 64.105 62.100 0.080 0.000 1.135 8 T CB -0.686 68.212 68.868 0.050 0.000 0.869 8 T HN 0.936 nan 8.240 nan 0.000 0.466 9 T N -0.563 114.018 114.554 0.045 0.000 3.296 9 T HA 0.456 4.806 4.350 0.000 0.000 0.285 9 T C 0.107 174.815 174.700 0.013 0.000 1.014 9 T CA -0.440 61.672 62.100 0.019 0.000 0.920 9 T CB 0.054 68.932 68.868 0.018 0.000 1.143 9 T HN 0.263 nan 8.240 nan 0.000 0.522 10 S N -0.036 115.675 115.700 0.018 0.000 2.564 10 S HA 0.669 5.139 4.470 0.000 0.000 0.274 10 S C -0.475 174.094 174.600 -0.051 0.000 1.124 10 S CA -1.167 57.038 58.200 0.009 0.000 0.869 10 S CB 1.966 65.197 63.200 0.051 0.000 1.105 10 S HN 0.328 nan 8.310 nan 0.000 0.472 11 R N 0.560 121.027 120.500 -0.056 0.000 2.784 11 R HA 0.481 4.821 4.340 0.000 0.000 0.266 11 R C 0.594 176.843 176.300 -0.084 0.000 1.044 11 R CA 0.215 56.251 56.100 -0.107 0.000 1.151 11 R CB 0.347 30.611 30.300 -0.060 0.000 1.037 11 R HN 0.892 nan 8.270 nan 0.000 0.478 12 A N 3.183 125.903 122.820 -0.165 0.000 2.440 12 A HA 0.397 4.717 4.320 0.000 0.000 0.251 12 A C 0.229 177.873 177.584 0.099 0.000 1.089 12 A CA -0.268 51.757 52.037 -0.020 0.000 0.779 12 A CB -0.026 18.852 19.000 -0.203 0.000 1.022 12 A HN 0.718 nan 8.150 nan 0.000 0.492 13 I N -0.044 120.648 120.570 0.203 0.000 2.769 13 I HA 0.511 4.681 4.170 0.000 0.000 0.298 13 I C -0.902 175.337 176.117 0.204 0.000 1.128 13 I CA -1.210 60.197 61.300 0.179 0.000 1.031 13 I CB 1.437 39.498 38.000 0.102 0.000 1.235 13 I HN 0.301 nan 8.210 nan 0.000 0.423 14 L N 2.846 124.151 121.223 0.137 0.000 2.452 14 L HA 0.472 4.812 4.340 0.000 0.000 0.267 14 L C 0.389 177.262 176.870 0.005 0.000 1.188 14 L CA 0.759 55.611 54.840 0.019 0.000 0.821 14 L CB 0.972 43.012 42.059 -0.031 0.000 1.102 14 L HN 0.928 nan 8.230 nan 0.000 0.470 15 T N 1.617 116.152 114.554 -0.032 0.000 2.885 15 T HA 0.213 4.563 4.350 0.000 0.000 0.322 15 T C -0.622 174.056 174.700 -0.037 0.000 1.387 15 T CA -0.727 61.361 62.100 -0.021 0.000 1.041 15 T CB 1.218 70.080 68.868 -0.009 0.000 1.287 15 T HN 0.540 nan 8.240 nan 0.000 0.491 16 N N 2.674 121.360 118.700 -0.024 0.000 2.555 16 N HA 0.213 4.953 4.740 0.000 0.000 0.244 16 N C 1.135 176.634 175.510 -0.017 0.000 1.114 16 N CA -0.317 52.719 53.050 -0.024 0.000 0.963 16 N CB -0.507 37.970 38.487 -0.016 0.000 1.276 16 N HN 0.577 nan 8.380 nan 0.000 0.510 17 c N 1.966 120.552 118.600 -0.023 0.000 2.432 17 c HA 0.138 4.708 4.570 0.000 0.000 0.282 17 c C 1.954 176.040 174.090 -0.006 0.000 1.388 17 c CA 0.698 57.021 56.329 -0.010 0.000 1.777 17 c CB -1.680 40.822 42.510 -0.014 0.000 1.882 17 c HN 0.902 nan 8.230 nan 0.000 0.520 18 G N 1.362 110.154 108.800 -0.013 0.000 2.702 18 G HA2 -0.344 3.616 3.960 0.000 0.000 0.342 18 G HA3 -0.344 3.616 3.960 0.000 0.000 0.342 18 G C -0.138 174.759 174.900 -0.005 0.000 1.258 18 G CA 0.939 46.033 45.100 -0.010 0.000 0.990 18 G HN 0.703 nan 8.290 nan 0.000 0.548 19 E N 2.092 122.291 120.200 -0.001 0.000 2.406 19 E HA 0.405 4.755 4.350 0.000 0.000 0.258 19 E C 0.628 177.232 176.600 0.007 0.000 1.043 19 E CA 0.482 56.883 56.400 0.002 0.000 0.929 19 E CB -0.053 29.648 29.700 0.002 0.000 0.969 19 E HN 1.501 nan 8.360 nan 0.000 0.462 20 N N 1.023 119.727 118.700 0.008 0.000 6.437 20 N HA -0.186 4.554 4.740 0.000 0.000 0.397 20 N C -1.180 174.341 175.510 0.018 0.000 0.933 20 N CA 0.374 53.432 53.050 0.014 0.000 1.128 20 N CB -1.163 37.334 38.487 0.018 0.000 0.980 20 N HN 0.661 nan 8.380 nan 0.000 0.270 21 S N -1.020 114.699 115.700 0.032 0.000 2.739 21 S HA 0.883 5.353 4.470 0.000 0.000 0.306 21 S C -0.423 174.213 174.600 0.061 0.000 1.115 21 S CA -0.277 57.948 58.200 0.042 0.000 0.985 21 S CB 1.458 64.687 63.200 0.049 0.000 1.133 21 S HN 0.847 nan 8.310 nan 0.000 0.541 22 c N 0.732 119.367 118.600 0.059 0.000 2.719 22 c HA 0.918 5.488 4.570 0.000 0.000 0.327 22 c C -0.945 173.212 174.090 0.112 0.000 1.238 22 c CA -0.872 55.481 56.329 0.040 0.000 1.727 22 c CB 0.591 43.085 42.510 -0.027 0.000 2.256 22 c HN 0.995 nan 8.230 nan 0.000 0.489 23 Y N -0.882 119.420 120.300 0.003 0.000 2.581 23 Y HA 0.801 5.351 4.550 0.000 0.000 0.345 23 Y C -0.617 175.281 175.900 -0.003 0.000 1.036 23 Y CA -1.242 56.857 58.100 -0.001 0.000 1.042 23 Y CB 1.166 39.617 38.460 -0.014 0.000 1.289 23 Y HN 0.667 nan 8.280 nan 0.000 0.471 24 R N 3.383 123.976 120.500 0.155 0.000 2.545 24 R HA 0.332 4.672 4.340 0.000 0.000 0.289 24 R C -1.561 174.824 176.300 0.141 0.000 1.327 24 R CA -0.627 55.514 56.100 0.069 0.000 1.040 24 R CB 1.030 31.358 30.300 0.047 0.000 1.176 24 R HN 0.925 nan 8.270 nan 0.000 0.518 25 K N 2.091 122.605 120.400 0.191 0.000 2.249 25 K HA 0.301 4.621 4.320 0.000 0.000 0.280 25 K C -0.851 175.791 176.600 0.071 0.000 1.033 25 K CA -0.011 56.357 56.287 0.134 0.000 0.946 25 K CB 1.016 33.611 32.500 0.158 0.000 1.005 25 K HN 0.749 nan 8.250 nan 0.000 0.469 26 S N 2.444 118.167 115.700 0.040 0.000 2.643 26 S HA 0.319 4.789 4.470 0.000 0.000 0.270 26 S C -1.132 173.468 174.600 0.001 0.000 1.166 26 S CA -1.177 57.036 58.200 0.021 0.000 0.815 26 S CB 1.032 64.240 63.200 0.013 0.000 1.139 26 S HN 0.696 nan 8.310 nan 0.000 0.472 27 R N 0.625 121.124 120.500 -0.001 0.000 2.316 27 R HA 0.317 4.657 4.340 0.000 0.000 0.314 27 R C 1.611 177.884 176.300 -0.046 0.000 1.069 27 R CA -0.386 55.708 56.100 -0.010 0.000 0.959 27 R CB 0.445 30.752 30.300 0.011 0.000 0.987 27 R HN 0.826 nan 8.270 nan 0.000 0.446 28 R N 2.689 123.121 120.500 -0.112 0.000 2.096 28 R HA -0.124 4.216 4.340 0.000 0.000 0.240 28 R C 0.122 176.245 176.300 -0.295 0.000 1.139 28 R CA 1.369 57.319 56.100 -0.250 0.000 0.952 28 R CB 0.047 30.102 30.300 -0.408 0.000 0.854 28 R HN 0.631 nan 8.270 nan 0.000 0.436 29 H N -0.475 118.600 119.070 0.008 0.000 2.525 29 H HA 0.318 4.874 4.556 0.000 0.000 0.340 29 H C -2.262 173.070 175.328 0.005 0.000 1.168 29 H CA -2.904 53.148 56.048 0.006 0.000 1.247 29 H CB 0.981 30.746 29.762 0.005 0.000 1.568 29 H HN 0.028 nan 8.280 nan 0.000 0.536 30 P HA 0.029 nan 4.420 nan 0.000 0.264 30 P C -2.329 175.009 177.300 0.062 0.000 1.193 30 P CA -0.687 62.457 63.100 0.074 0.000 0.763 30 P CB -0.259 31.475 31.700 0.057 0.000 0.810 31 P HA 0.196 nan 4.420 nan 0.000 0.281 31 P C -0.481 176.835 177.300 0.026 0.000 1.252 31 P CA -0.216 62.900 63.100 0.027 0.000 0.778 31 P CB 0.557 32.266 31.700 0.015 0.000 0.895 32 K N 3.619 124.030 120.400 0.019 0.000 2.480 32 K HA 0.203 4.523 4.320 0.000 0.000 0.241 32 K C 0.052 176.652 176.600 0.000 0.000 1.261 32 K CA -0.226 56.067 56.287 0.010 0.000 1.193 32 K CB -0.158 32.346 32.500 0.008 0.000 1.598 32 K HN 0.382 nan 8.250 nan 0.000 0.278 33 M N 1.712 121.314 119.600 0.002 0.000 2.219 33 M HA 0.063 4.543 4.480 0.000 0.000 0.353 33 M C 0.244 176.545 176.300 0.003 0.000 1.304 33 M CA -0.362 54.935 55.300 -0.004 0.000 1.115 33 M CB 0.399 32.999 32.600 -0.000 0.000 1.664 33 M HN -0.016 nan 8.290 nan 0.000 0.459 34 V N 5.288 125.200 119.914 -0.004 0.000 2.479 34 V HA -0.021 4.099 4.120 0.000 0.000 0.281 34 V C 1.139 177.275 176.094 0.070 0.000 1.031 34 V CA -0.169 62.147 62.300 0.025 0.000 1.038 34 V CB 0.631 32.458 31.823 0.007 0.000 0.981 34 V HN 0.663 nan 8.190 nan 0.000 0.478 35 L N 4.233 125.507 121.223 0.085 0.000 2.640 35 L HA 0.573 4.913 4.340 0.000 0.000 0.230 35 L C 0.936 177.883 176.870 0.127 0.000 1.123 35 L CA 0.911 55.807 54.840 0.093 0.000 0.900 35 L CB -0.305 41.789 42.059 0.058 0.000 1.146 35 L HN 0.950 nan 8.230 nan 0.000 0.484 36 G N -0.618 108.255 108.800 0.121 0.000 2.347 36 G HA2 0.353 4.314 3.960 0.000 0.000 0.303 36 G HA3 0.353 4.314 3.960 0.000 0.000 0.303 36 G C -1.184 173.486 174.900 -0.383 0.000 1.481 36 G CA -0.984 44.017 45.100 -0.165 0.000 0.914 36 G HN -0.079 nan 8.290 nan 0.000 0.638 37 R N -0.891 119.131 120.500 -0.795 0.000 2.707 37 R HA 0.788 5.128 4.340 0.000 0.000 0.272 37 R C 0.072 175.862 176.300 -0.850 0.000 1.011 37 R CA -0.063 55.561 56.100 -0.794 0.000 0.893 37 R CB 2.342 32.332 30.300 -0.517 0.000 1.233 37 R HN 1.707 nan 8.270 nan 0.000 0.464 38 G N 0.288 108.332 108.800 -1.260 0.000 2.364 38 G HA2 0.268 4.229 3.960 0.000 0.000 0.286 38 G HA3 0.268 4.229 3.960 0.000 0.000 0.286 38 G C -1.501 173.160 174.900 -0.398 0.000 1.241 38 G CA -0.564 44.158 45.100 -0.630 0.000 0.887 38 G HN 0.600 nan 8.290 nan 0.000 0.484 39 c N 0.781 119.409 118.600 0.047 0.000 2.330 39 c HA 0.945 5.515 4.570 0.000 0.000 0.344 39 c C 1.047 175.311 174.090 0.290 0.000 1.273 39 c CA 1.029 57.434 56.329 0.126 0.000 1.879 39 c CB -0.160 42.390 42.510 0.066 0.000 2.376 39 c HN 2.127 nan 8.230 nan 0.000 0.534 40 G N 1.328 110.279 108.800 0.252 0.000 2.352 40 G HA2 0.115 4.075 3.960 0.000 0.000 0.324 40 G HA3 0.115 4.075 3.960 0.000 0.000 0.324 40 G C -1.144 173.852 174.900 0.160 0.000 1.249 40 G CA 0.016 45.213 45.100 0.162 0.000 1.053 40 G HN 0.976 nan 8.290 nan 0.000 0.492 41 c N 2.554 121.164 118.600 0.016 0.000 2.949 41 c HA 0.731 5.301 4.570 0.000 0.000 0.306 41 c C -2.288 171.727 174.090 -0.125 0.000 1.045 41 c CA -0.962 55.350 56.329 -0.029 0.000 1.414 41 c CB -0.254 42.261 42.510 0.008 0.000 1.854 41 c HN 0.725 nan 8.230 nan 0.000 0.487 42 P HA 0.517 nan 4.420 nan 0.000 0.286 42 P C -2.627 174.572 177.300 -0.168 0.000 1.261 42 P CA -1.268 61.674 63.100 -0.264 0.000 0.821 42 P CB 0.251 31.667 31.700 -0.473 0.000 1.013 43 P HA 0.149 nan 4.420 nan 0.000 0.267 43 P C 0.519 177.773 177.300 -0.077 0.000 1.201 43 P CA 0.298 63.352 63.100 -0.078 0.000 0.775 43 P CB 0.376 32.039 31.700 -0.062 0.000 0.854 44 G N 0.231 108.999 108.800 -0.053 0.000 2.782 44 G HA2 0.526 4.486 3.960 0.000 0.000 0.201 44 G HA3 0.526 4.486 3.960 0.000 0.000 0.201 44 G C -0.762 174.117 174.900 -0.035 0.000 1.374 44 G CA 0.051 45.124 45.100 -0.044 0.000 1.039 44 G HN 0.533 nan 8.290 nan 0.000 0.576 45 D N -3.593 116.789 120.400 -0.031 0.000 3.010 45 D HA 0.101 4.741 4.640 0.000 0.000 0.353 45 D C 0.323 176.610 176.300 -0.021 0.000 1.415 45 D CA -0.508 53.479 54.000 -0.022 0.000 0.864 45 D CB 0.369 41.159 40.800 -0.017 0.000 1.445 45 D HN 0.126 nan 8.370 nan 0.000 0.516 46 D N -0.345 120.052 120.400 -0.005 0.000 2.149 46 D HA -0.101 4.539 4.640 0.000 0.000 0.198 46 D C 1.168 177.468 176.300 -0.001 0.000 0.990 46 D CA 1.155 55.162 54.000 0.012 0.000 0.839 46 D CB 0.127 40.948 40.800 0.036 0.000 0.948 46 D HN 0.253 nan 8.370 nan 0.000 0.460 47 N N -0.208 118.491 118.700 -0.001 0.000 2.432 47 N HA 0.059 4.799 4.740 0.000 0.000 0.174 47 N C 0.493 175.983 175.510 -0.034 0.000 1.037 47 N CA 0.068 53.117 53.050 -0.002 0.000 0.892 47 N CB 1.026 39.525 38.487 0.021 0.000 1.049 47 N HN 0.175 nan 8.380 nan 0.000 0.442 48 L N 1.804 123.009 121.223 -0.031 0.000 2.265 48 L HA 0.293 4.633 4.340 0.000 0.000 0.288 48 L C 0.357 177.201 176.870 -0.043 0.000 1.058 48 L CA -0.204 54.618 54.840 -0.030 0.000 0.809 48 L CB 1.387 43.433 42.059 -0.022 0.000 1.179 48 L HN -0.002 nan 8.230 nan 0.000 0.429 49 E N 3.200 123.376 120.200 -0.040 0.000 2.151 49 E HA 0.457 4.807 4.350 0.000 0.000 0.275 49 E C -1.479 175.120 176.600 -0.001 0.000 0.936 49 E CA -0.674 55.705 56.400 -0.035 0.000 0.777 49 E CB 1.953 31.622 29.700 -0.052 0.000 1.108 49 E HN 0.317 nan 8.360 nan 0.000 0.401 50 V N 4.471 124.386 119.914 0.003 0.000 2.384 50 V HA 0.365 4.485 4.120 0.000 0.000 0.287 50 V C -0.351 175.770 176.094 0.044 0.000 1.020 50 V CA -0.894 61.427 62.300 0.035 0.000 0.850 50 V CB 1.332 33.156 31.823 0.001 0.000 0.987 50 V HN 0.591 nan 8.190 nan 0.000 0.436 51 K N 3.311 123.755 120.400 0.072 0.000 2.293 51 K HA 0.593 4.913 4.320 0.000 0.000 0.267 51 K C -0.883 175.770 176.600 0.088 0.000 1.010 51 K CA -0.273 56.053 56.287 0.065 0.000 0.875 51 K CB 1.487 34.023 32.500 0.059 0.000 1.106 51 K HN 0.704 nan 8.250 nan 0.000 0.450 52 c N 2.396 121.038 118.600 0.071 0.000 2.365 52 c HA 0.692 5.262 4.570 0.000 0.000 0.349 52 c C 0.148 174.272 174.090 0.057 0.000 1.191 52 c CA -0.499 55.877 56.329 0.078 0.000 2.114 52 c CB -0.093 42.454 42.510 0.062 0.000 2.367 52 c HN 1.062 nan 8.230 nan 0.000 0.530 53 c N 1.388 120.021 118.600 0.054 0.000 3.312 53 c HA 0.824 5.394 4.570 0.000 0.000 0.332 53 c C 0.539 174.646 174.090 0.029 0.000 1.340 53 c CA 0.189 56.541 56.329 0.038 0.000 1.265 53 c CB 0.979 43.511 42.510 0.038 0.000 1.563 53 c HN 0.958 nan 8.230 nan 0.000 0.471 54 T N -2.105 112.460 114.554 0.018 0.000 3.177 54 T HA 0.183 4.533 4.350 0.000 0.000 0.262 54 T C 1.386 176.087 174.700 0.002 0.000 0.959 54 T CA 1.077 63.184 62.100 0.011 0.000 0.996 54 T CB -0.411 68.463 68.868 0.011 0.000 1.185 54 T HN 0.687 nan 8.240 nan 0.000 0.486 55 S N 3.005 118.706 115.700 0.002 0.000 2.317 55 S HA 0.118 4.588 4.470 0.000 0.000 0.212 55 S C -0.639 173.955 174.600 -0.010 0.000 1.030 55 S CA 1.170 59.368 58.200 -0.004 0.000 0.970 55 S CB -1.246 61.953 63.200 -0.002 0.000 0.928 55 S HN 0.392 nan 8.310 nan 0.000 0.451 56 P HA -0.072 nan 4.420 nan 0.000 0.217 56 P C -0.307 176.976 177.300 -0.028 0.000 1.148 56 P CA 1.233 64.324 63.100 -0.015 0.000 0.834 56 P CB -0.159 31.536 31.700 -0.009 0.000 0.783 57 D N -0.608 119.772 120.400 -0.034 0.000 7.320 57 D HA -0.141 4.499 4.640 0.000 0.000 0.246 57 D C 0.038 176.285 176.300 -0.088 0.000 2.057 57 D CA 0.964 54.928 54.000 -0.059 0.000 1.893 57 D CB -0.238 40.529 40.800 -0.056 0.000 0.755 57 D HN 0.449 nan 8.370 nan 0.000 0.463 58 K N 0.809 121.126 120.400 -0.138 0.000 3.071 58 K HA -0.314 4.006 4.320 0.000 0.000 0.265 58 K C 1.021 177.609 176.600 -0.020 0.000 1.060 58 K CA 1.989 58.142 56.287 -0.224 0.000 0.767 58 K CB -3.039 29.220 32.500 -0.401 0.000 1.241 58 K HN 0.583 nan 8.250 nan 0.000 0.486 59 c N -0.607 117.999 118.600 0.011 0.000 2.495 59 c HA 0.045 4.615 4.570 0.000 0.000 0.275 59 c C 1.943 176.111 174.090 0.131 0.000 1.392 59 c CA 0.323 56.689 56.329 0.062 0.000 1.766 59 c CB -1.012 41.516 42.510 0.029 0.000 1.933 59 c HN 0.754 nan 8.230 nan 0.000 0.519 60 N N 0.409 119.187 118.700 0.129 0.000 2.501 60 N HA -0.101 4.639 4.740 0.000 0.000 0.195 60 N C 0.270 175.924 175.510 0.240 0.000 1.213 60 N CA -0.087 53.044 53.050 0.135 0.000 0.864 60 N CB -0.921 37.583 38.487 0.028 0.000 0.999 60 N HN 0.752 nan 8.380 nan 0.000 0.454 61 Y N 0.000 120.435 120.300 0.226 0.000 2.660 61 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 61 Y CA 0.000 58.221 58.100 0.201 0.000 1.940 61 Y CB 0.000 38.619 38.460 0.265 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758