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 1fss_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 0.000 174.665 174.700 -0.059 0.000 1.109 1 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 1 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 2 M N 2.665 122.218 119.600 -0.079 0.000 2.194 2 M HA 0.435 4.911 4.480 -0.008 0.000 0.347 2 M C -0.063 176.130 176.300 -0.178 0.000 1.439 2 M CA -0.335 54.896 55.300 -0.116 0.000 1.131 2 M CB -0.500 32.029 32.600 -0.120 0.000 1.733 2 M HN 0.888 nan 8.290 nan 0.000 0.467 3 c N 3.236 121.724 118.600 -0.185 0.000 2.994 3 c HA 0.612 5.177 4.570 -0.008 0.000 0.304 3 c C -0.212 173.748 174.090 -0.216 0.000 1.273 3 c CA -1.042 55.148 56.329 -0.233 0.000 1.537 3 c CB 1.766 44.202 42.510 -0.124 0.000 2.001 3 c HN 0.725 nan 8.230 nan 0.000 0.471 4 Y N 1.002 121.283 120.300 -0.031 0.000 2.379 4 Y HA 0.451 5.001 4.550 -0.001 0.000 0.337 4 Y C 0.941 176.787 175.900 -0.090 0.000 1.238 4 Y CA 0.533 58.622 58.100 -0.019 0.000 1.405 4 Y CB 0.591 39.065 38.460 0.023 0.000 1.310 4 Y HN 0.625 nan 8.280 nan 0.000 0.569 5 S N 1.712 117.499 115.700 0.146 0.000 2.566 5 S HA 0.692 5.157 4.470 -0.008 0.000 0.273 5 S C -1.587 173.063 174.600 0.084 0.000 1.157 5 S CA -0.470 57.724 58.200 -0.010 0.000 0.938 5 S CB 0.372 63.565 63.200 -0.012 0.000 1.087 5 S HN 0.958 nan 8.310 nan 0.000 0.474 6 H N -0.358 118.701 119.070 -0.018 0.000 2.864 6 H HA 0.617 5.168 4.556 -0.009 0.000 0.265 6 H C -0.640 174.694 175.328 0.009 0.000 1.452 6 H CA -0.340 55.705 56.048 -0.005 0.000 1.153 6 H CB 0.259 30.009 29.762 -0.019 0.000 1.792 6 H HN 0.616 nan 8.280 nan 0.000 0.472 7 T N -2.963 111.748 114.554 0.260 0.000 2.633 7 T HA 0.339 4.684 4.350 -0.008 0.000 0.262 7 T C 0.872 175.729 174.700 0.260 0.000 0.920 7 T CA -0.240 61.968 62.100 0.181 0.000 1.062 7 T CB 0.734 69.660 68.868 0.096 0.000 1.390 7 T HN 0.940 nan 8.240 nan 0.000 0.549 8 T N -0.702 113.931 114.554 0.132 0.000 3.085 8 T HA 0.080 4.426 4.350 -0.008 0.000 0.263 8 T C 1.367 176.096 174.700 0.048 0.000 1.127 8 T CA 1.005 63.157 62.100 0.087 0.000 1.103 8 T CB -0.779 68.122 68.868 0.055 0.000 0.921 8 T HN 0.899 nan 8.240 nan 0.000 0.510 9 T N -1.501 113.085 114.554 0.052 0.000 3.288 9 T HA 0.453 4.799 4.350 -0.008 0.000 0.293 9 T C 0.129 174.843 174.700 0.024 0.000 1.008 9 T CA -0.499 61.616 62.100 0.025 0.000 0.929 9 T CB 0.243 69.124 68.868 0.022 0.000 1.152 9 T HN 0.257 nan 8.240 nan 0.000 0.517 10 S N 0.622 116.346 115.700 0.039 0.000 2.548 10 S HA 0.639 5.104 4.470 -0.008 0.000 0.286 10 S C -0.653 173.928 174.600 -0.032 0.000 1.098 10 S CA -0.906 57.315 58.200 0.036 0.000 0.930 10 S CB 1.477 64.734 63.200 0.095 0.000 1.070 10 S HN 0.335 nan 8.310 nan 0.000 0.480 11 R N 1.684 122.161 120.500 -0.040 0.000 2.459 11 R HA 0.497 4.833 4.340 -0.008 0.000 0.281 11 R C 0.158 176.426 176.300 -0.053 0.000 1.050 11 R CA -0.291 55.748 56.100 -0.102 0.000 1.055 11 R CB 1.078 31.342 30.300 -0.061 0.000 1.045 11 R HN 0.777 nan 8.270 nan 0.000 0.495 12 A N 4.766 127.503 122.820 -0.139 0.000 2.491 12 A HA 0.228 4.544 4.320 -0.008 0.000 0.261 12 A C 0.633 178.291 177.584 0.124 0.000 1.101 12 A CA -0.157 51.904 52.037 0.039 0.000 0.772 12 A CB -0.352 18.602 19.000 -0.077 0.000 1.043 12 A HN 0.721 nan 8.150 nan 0.000 0.501 13 I N 0.043 120.719 120.570 0.176 0.000 2.982 13 I HA 0.702 4.868 4.170 -0.008 0.000 0.312 13 I C -0.566 175.658 176.117 0.179 0.000 1.041 13 I CA -1.272 60.115 61.300 0.145 0.000 1.053 13 I CB 1.730 39.781 38.000 0.085 0.000 1.248 13 I HN 0.398 nan 8.210 nan 0.000 0.471 14 L N 3.567 124.847 121.223 0.094 0.000 2.371 14 L HA 0.390 4.725 4.340 -0.008 0.000 0.262 14 L C 0.306 177.158 176.870 -0.031 0.000 1.054 14 L CA 0.145 54.978 54.840 -0.012 0.000 0.924 14 L CB 0.346 42.362 42.059 -0.072 0.000 1.295 14 L HN 0.913 nan 8.230 nan 0.000 0.441 15 T N 0.095 114.634 114.554 -0.025 0.000 2.847 15 T HA 0.355 4.700 4.350 -0.008 0.000 0.279 15 T C 0.181 174.854 174.700 -0.045 0.000 0.984 15 T CA -0.733 61.352 62.100 -0.025 0.000 0.988 15 T CB 0.978 69.839 68.868 -0.012 0.000 1.040 15 T HN 0.447 nan 8.240 nan 0.000 0.528 16 N N 0.282 118.962 118.700 -0.033 0.000 2.426 16 N HA 0.290 5.025 4.740 -0.008 0.000 0.257 16 N C -1.015 174.479 175.510 -0.027 0.000 1.002 16 N CA -0.655 52.373 53.050 -0.036 0.000 0.942 16 N CB -0.037 38.433 38.487 -0.027 0.000 1.112 16 N HN 0.729 nan 8.380 nan 0.000 0.499 17 c N 2.507 121.087 118.600 -0.032 0.000 2.401 17 c HA 0.639 5.205 4.570 -0.008 0.000 0.365 17 c C 1.864 175.945 174.090 -0.014 0.000 1.250 17 c CA -0.562 55.756 56.329 -0.019 0.000 2.131 17 c CB 0.338 42.836 42.510 -0.021 0.000 2.445 17 c HN 0.836 nan 8.230 nan 0.000 0.550 18 G N 1.660 110.456 108.800 -0.005 0.000 2.792 18 G HA2 -0.008 3.948 3.960 -0.008 0.000 0.147 18 G HA3 -0.008 3.948 3.960 -0.008 0.000 0.147 18 G C 0.802 175.700 174.900 -0.004 0.000 1.838 18 G CA 0.231 45.328 45.100 -0.005 0.000 0.980 18 G HN 0.787 nan 8.290 nan 0.000 0.436 19 E N 0.870 121.070 120.200 -0.001 0.000 2.465 19 E HA 0.070 4.415 4.350 -0.008 0.000 0.191 19 E C 0.382 176.985 176.600 0.005 0.000 1.053 19 E CA -0.392 56.008 56.400 0.000 0.000 0.869 19 E CB -0.005 29.696 29.700 0.001 0.000 0.977 19 E HN 0.200 nan 8.360 nan 0.000 0.483 20 N N 1.444 120.148 118.700 0.007 0.000 2.445 20 N HA 0.019 4.754 4.740 -0.008 0.000 0.264 20 N C -0.254 175.267 175.510 0.019 0.000 1.227 20 N CA -0.107 52.953 53.050 0.016 0.000 0.963 20 N CB 0.879 39.378 38.487 0.021 0.000 1.188 20 N HN -0.118 nan 8.380 nan 0.000 0.491 21 S N -0.116 115.604 115.700 0.033 0.000 2.632 21 S HA 0.495 4.961 4.470 -0.008 0.000 0.267 21 S C -0.334 174.300 174.600 0.057 0.000 1.276 21 S CA -0.714 57.511 58.200 0.042 0.000 0.998 21 S CB 0.353 63.584 63.200 0.053 0.000 0.953 21 S HN 0.507 nan 8.310 nan 0.000 0.547 22 c N 2.282 120.909 118.600 0.046 0.000 2.379 22 c HA 0.722 5.287 4.570 -0.008 0.000 0.323 22 c C -0.165 173.964 174.090 0.065 0.000 1.262 22 c CA -0.965 55.370 56.329 0.010 0.000 1.581 22 c CB -0.683 41.807 42.510 -0.034 0.000 2.221 22 c HN 0.939 nan 8.230 nan 0.000 0.497 23 Y N 0.584 120.885 120.300 0.002 0.000 2.618 23 Y HA 0.821 5.368 4.550 -0.006 0.000 0.326 23 Y C 0.203 176.102 175.900 -0.001 0.000 1.168 23 Y CA -1.440 56.659 58.100 -0.002 0.000 1.269 23 Y CB 0.749 39.200 38.460 -0.015 0.000 1.388 23 Y HN 0.557 nan 8.280 nan 0.000 0.528 24 R N 2.660 123.304 120.500 0.239 0.000 3.033 24 R HA 0.172 4.507 4.340 -0.008 0.000 0.236 24 R C -1.669 174.734 176.300 0.171 0.000 1.774 24 R CA -0.441 55.726 56.100 0.111 0.000 1.401 24 R CB 0.743 31.077 30.300 0.056 0.000 1.539 24 R HN 0.997 nan 8.270 nan 0.000 0.618 25 K N 2.117 122.681 120.400 0.273 0.000 2.368 25 K HA 0.251 4.566 4.320 -0.008 0.000 0.282 25 K C -0.906 175.739 176.600 0.075 0.000 1.035 25 K CA 0.340 56.712 56.287 0.142 0.000 0.973 25 K CB 0.717 33.292 32.500 0.124 0.000 0.957 25 K HN 0.465 nan 8.250 nan 0.000 0.474 26 S N 2.595 118.317 115.700 0.037 0.000 2.720 26 S HA 0.345 4.810 4.470 -0.008 0.000 0.287 26 S C -1.247 173.354 174.600 0.002 0.000 1.168 26 S CA -0.940 57.272 58.200 0.021 0.000 0.832 26 S CB 1.321 64.529 63.200 0.013 0.000 1.166 26 S HN 0.693 nan 8.310 nan 0.000 0.493 27 R N 1.332 121.833 120.500 0.002 0.000 2.235 27 R HA 0.275 4.611 4.340 -0.008 0.000 0.338 27 R C 1.488 177.768 176.300 -0.033 0.000 1.087 27 R CA -0.274 55.825 56.100 -0.002 0.000 0.948 27 R CB 0.173 30.485 30.300 0.019 0.000 1.099 27 R HN 0.748 nan 8.270 nan 0.000 0.483 28 R N 2.507 122.948 120.500 -0.098 0.000 2.159 28 R HA -0.193 4.143 4.340 -0.008 0.000 0.252 28 R C 0.031 176.170 176.300 -0.269 0.000 1.144 28 R CA 1.652 57.611 56.100 -0.235 0.000 0.961 28 R CB -0.059 29.998 30.300 -0.405 0.000 0.877 28 R HN 0.617 nan 8.270 nan 0.000 0.444 29 H N 0.190 119.264 119.070 0.007 0.000 2.467 29 H HA 0.280 4.832 4.556 -0.007 0.000 0.331 29 H C -2.192 173.140 175.328 0.006 0.000 1.120 29 H CA -2.812 53.240 56.048 0.006 0.000 1.270 29 H CB 1.026 30.791 29.762 0.004 0.000 1.466 29 H HN 0.126 nan 8.280 nan 0.000 0.504 30 P HA -0.029 nan 4.420 nan 0.000 0.264 30 P C -2.208 175.128 177.300 0.061 0.000 1.183 30 P CA -0.622 62.520 63.100 0.069 0.000 0.763 30 P CB -0.087 31.646 31.700 0.056 0.000 0.807 31 P HA 0.114 nan 4.420 nan 0.000 0.280 31 P C -0.692 176.625 177.300 0.027 0.000 1.300 31 P CA -0.154 62.963 63.100 0.028 0.000 0.785 31 P CB 0.481 32.191 31.700 0.017 0.000 0.874 32 K N 5.274 125.688 120.400 0.023 0.000 2.165 32 K HA 0.157 4.473 4.320 -0.008 0.000 0.270 32 K C 0.789 177.393 176.600 0.006 0.000 1.091 32 K CA 0.196 56.490 56.287 0.012 0.000 1.019 32 K CB -0.260 32.244 32.500 0.006 0.000 1.101 32 K HN 0.561 nan 8.250 nan 0.000 0.397 33 M N -0.168 119.436 119.600 0.008 0.000 2.364 33 M HA 0.326 4.801 4.480 -0.008 0.000 0.334 33 M C -0.385 175.924 176.300 0.014 0.000 1.107 33 M CA -1.117 54.186 55.300 0.005 0.000 0.988 33 M CB 1.387 33.991 32.600 0.006 0.000 1.673 33 M HN -0.099 nan 8.290 nan 0.000 0.441 34 V N 4.764 124.686 119.914 0.014 0.000 2.485 34 V HA 0.033 4.149 4.120 -0.008 0.000 0.287 34 V C 0.848 176.992 176.094 0.084 0.000 1.022 34 V CA 0.173 62.500 62.300 0.046 0.000 1.067 34 V CB 0.271 32.126 31.823 0.053 0.000 0.967 34 V HN 0.862 nan 8.190 nan 0.000 0.479 35 L N 4.587 125.857 121.223 0.078 0.000 2.857 35 L HA 0.612 4.948 4.340 -0.008 0.000 0.249 35 L C 0.781 177.698 176.870 0.079 0.000 1.172 35 L CA 0.190 55.079 54.840 0.082 0.000 0.980 35 L CB 0.273 42.362 42.059 0.052 0.000 1.299 35 L HN 0.855 nan 8.230 nan 0.000 0.535 36 G N 0.296 109.111 108.800 0.025 0.000 2.376 36 G HA2 0.380 4.336 3.960 -0.008 0.000 0.302 36 G HA3 0.380 4.336 3.960 -0.008 0.000 0.302 36 G C -1.551 173.207 174.900 -0.236 0.000 1.586 36 G CA -0.826 44.202 45.100 -0.119 0.000 0.907 36 G HN -0.022 nan 8.290 nan 0.000 0.655 37 R N -0.634 119.512 120.500 -0.591 0.000 2.781 37 R HA 0.868 5.203 4.340 -0.008 0.000 0.269 37 R C 0.108 175.866 176.300 -0.904 0.000 1.025 37 R CA -0.198 55.414 56.100 -0.812 0.000 0.914 37 R CB 2.280 32.273 30.300 -0.512 0.000 1.236 37 R HN 2.024 nan 8.270 nan 0.000 0.465 38 G N -0.067 108.136 108.800 -0.995 0.000 2.339 38 G HA2 0.070 4.026 3.960 -0.008 0.000 0.275 38 G HA3 0.070 4.026 3.960 -0.008 0.000 0.275 38 G C -1.457 173.224 174.900 -0.364 0.000 1.323 38 G CA -0.895 43.892 45.100 -0.522 0.000 0.927 38 G HN 0.634 nan 8.290 nan 0.000 0.486 39 c N 0.789 119.360 118.600 -0.048 0.000 2.369 39 c HA 0.979 5.544 4.570 -0.008 0.000 0.358 39 c C 1.170 175.396 174.090 0.226 0.000 1.274 39 c CA 1.001 57.369 56.329 0.064 0.000 1.935 39 c CB -0.064 42.468 42.510 0.036 0.000 2.431 39 c HN 2.369 nan 8.230 nan 0.000 0.545 40 G N 0.437 109.378 108.800 0.235 0.000 2.278 40 G HA2 0.287 4.243 3.960 -0.008 0.000 0.265 40 G HA3 0.287 4.243 3.960 -0.008 0.000 0.265 40 G C -0.984 174.028 174.900 0.187 0.000 1.329 40 G CA 0.273 45.487 45.100 0.190 0.000 1.017 40 G HN 1.362 nan 8.290 nan 0.000 0.472 41 c N 1.770 120.381 118.600 0.019 0.000 2.542 41 c HA 0.509 5.074 4.570 -0.008 0.000 0.304 41 c C -2.269 171.748 174.090 -0.122 0.000 0.794 41 c CA -0.659 55.653 56.329 -0.029 0.000 0.890 41 c CB -1.313 41.212 42.510 0.024 0.000 1.554 41 c HN 0.797 nan 8.230 nan 0.000 0.707 42 P HA 0.394 nan 4.420 nan 0.000 0.271 42 P C -2.439 174.776 177.300 -0.142 0.000 1.244 42 P CA -0.317 62.656 63.100 -0.212 0.000 0.793 42 P CB 0.174 31.681 31.700 -0.320 0.000 0.984 43 P HA 0.508 nan 4.420 nan 0.000 0.279 43 P C -0.190 177.067 177.300 -0.072 0.000 1.276 43 P CA -0.316 62.742 63.100 -0.070 0.000 0.801 43 P CB 0.771 32.440 31.700 -0.052 0.000 1.127 44 G N -0.765 108.005 108.800 -0.050 0.000 2.815 44 G HA2 0.670 4.625 3.960 -0.008 0.000 0.305 44 G HA3 0.670 4.625 3.960 -0.008 0.000 0.305 44 G C -1.712 173.171 174.900 -0.029 0.000 1.277 44 G CA -0.510 44.563 45.100 -0.044 0.000 0.795 44 G HN 0.558 nan 8.290 nan 0.000 0.528 45 D N -2.223 118.163 120.400 -0.023 0.000 3.009 45 D HA 0.316 4.952 4.640 -0.008 0.000 0.318 45 D C 0.057 176.351 176.300 -0.010 0.000 1.273 45 D CA -0.420 53.574 54.000 -0.011 0.000 1.001 45 D CB 0.046 40.844 40.800 -0.004 0.000 1.411 45 D HN 0.259 nan 8.370 nan 0.000 0.577 46 D N -0.973 119.434 120.400 0.011 0.000 2.178 46 D HA -0.084 4.551 4.640 -0.008 0.000 0.201 46 D C 1.236 177.543 176.300 0.012 0.000 0.980 46 D CA 1.112 55.130 54.000 0.030 0.000 0.842 46 D CB -0.033 40.819 40.800 0.086 0.000 0.948 46 D HN 0.236 nan 8.370 nan 0.000 0.472 47 N N 0.049 118.766 118.700 0.029 0.000 2.250 47 N HA 0.006 4.741 4.740 -0.008 0.000 0.181 47 N C 0.355 175.854 175.510 -0.018 0.000 1.017 47 N CA 0.482 53.552 53.050 0.033 0.000 0.866 47 N CB 0.110 38.624 38.487 0.045 0.000 0.985 47 N HN 0.223 nan 8.380 nan 0.000 0.429 48 L N 0.994 122.201 121.223 -0.025 0.000 2.307 48 L HA 0.297 4.632 4.340 -0.008 0.000 0.282 48 L C 0.408 177.251 176.870 -0.046 0.000 1.051 48 L CA -0.357 54.464 54.840 -0.032 0.000 0.804 48 L CB 1.583 43.625 42.059 -0.028 0.000 1.197 48 L HN 0.058 nan 8.230 nan 0.000 0.431 49 E N 3.143 123.320 120.200 -0.039 0.000 2.683 49 E HA 0.260 4.606 4.350 -0.008 0.000 0.224 49 E C -1.304 175.293 176.600 -0.005 0.000 1.046 49 E CA -0.525 55.853 56.400 -0.035 0.000 0.811 49 E CB 1.212 30.881 29.700 -0.051 0.000 1.296 49 E HN 0.325 nan 8.360 nan 0.000 0.421 50 V N 4.076 123.986 119.914 -0.007 0.000 2.572 50 V HA 0.077 4.192 4.120 -0.008 0.000 0.291 50 V C 0.444 176.563 176.094 0.042 0.000 1.039 50 V CA 0.283 62.595 62.300 0.019 0.000 1.055 50 V CB 1.030 32.831 31.823 -0.036 0.000 0.969 50 V HN 0.474 nan 8.190 nan 0.000 0.482 51 K N 5.039 125.491 120.400 0.085 0.000 2.579 51 K HA 0.354 4.669 4.320 -0.008 0.000 0.225 51 K C -1.181 175.477 176.600 0.096 0.000 0.992 51 K CA -0.445 55.886 56.287 0.073 0.000 1.018 51 K CB 0.898 33.435 32.500 0.062 0.000 1.249 51 K HN 0.785 nan 8.250 nan 0.000 0.489 52 c N 3.445 122.095 118.600 0.083 0.000 2.435 52 c HA 0.545 5.110 4.570 -0.008 0.000 0.375 52 c C 0.576 174.701 174.090 0.059 0.000 1.281 52 c CA -0.908 55.474 56.329 0.088 0.000 1.963 52 c CB -1.167 41.390 42.510 0.078 0.000 2.490 52 c HN 0.871 nan 8.230 nan 0.000 0.557 53 c N 1.727 120.360 118.600 0.054 0.000 2.686 53 c HA 0.743 5.308 4.570 -0.008 0.000 0.318 53 c C 0.904 175.010 174.090 0.027 0.000 1.160 53 c CA -0.322 56.030 56.329 0.038 0.000 1.396 53 c CB 0.518 43.052 42.510 0.040 0.000 1.924 53 c HN 0.937 nan 8.230 nan 0.000 0.471 54 T N -1.176 113.389 114.554 0.019 0.000 3.069 54 T HA 0.447 4.792 4.350 -0.008 0.000 0.252 54 T C 0.432 175.134 174.700 0.002 0.000 1.053 54 T CA 0.620 62.726 62.100 0.010 0.000 0.964 54 T CB -0.420 68.454 68.868 0.010 0.000 1.005 54 T HN 1.803 nan 8.240 nan 0.000 0.532 55 S N 0.449 116.151 115.700 0.003 0.000 2.586 55 S HA 0.615 5.081 4.470 -0.008 0.000 0.277 55 S C -3.119 171.481 174.600 0.001 0.000 1.131 55 S CA -1.183 57.015 58.200 -0.003 0.000 0.848 55 S CB 1.391 64.589 63.200 -0.003 0.000 1.091 55 S HN 0.108 nan 8.310 nan 0.000 0.453 56 P HA 0.491 nan 4.420 nan 0.000 0.342 56 P C -1.015 176.269 177.300 -0.026 0.000 1.384 56 P CA -0.061 63.030 63.100 -0.015 0.000 0.837 56 P CB 0.018 31.708 31.700 -0.017 0.000 2.025 57 D N -0.331 120.045 120.400 -0.041 0.000 2.304 57 D HA 0.140 4.775 4.640 -0.008 0.000 0.247 57 D C 0.175 176.424 176.300 -0.086 0.000 1.089 57 D CA -0.044 53.912 54.000 -0.072 0.000 0.910 57 D CB 0.368 41.121 40.800 -0.079 0.000 1.199 57 D HN 0.290 nan 8.370 nan 0.000 0.426 58 K N -0.127 120.176 120.400 -0.162 0.000 3.160 58 K HA -0.211 4.105 4.320 -0.008 0.000 0.280 58 K C 1.142 177.781 176.600 0.065 0.000 1.154 58 K CA 0.610 56.781 56.287 -0.192 0.000 0.822 58 K CB -2.256 30.165 32.500 -0.133 0.000 1.239 58 K HN 0.658 nan 8.250 nan 0.000 0.489 59 c N 0.018 118.638 118.600 0.033 0.000 2.472 59 c HA 0.022 4.587 4.570 -0.008 0.000 0.278 59 c C 1.434 175.601 174.090 0.129 0.000 1.447 59 c CA 0.585 56.958 56.329 0.073 0.000 1.773 59 c CB -0.834 41.695 42.510 0.032 0.000 1.793 59 c HN 0.542 nan 8.230 nan 0.000 0.544 60 N N -0.836 117.965 118.700 0.168 0.000 2.295 60 N HA 0.061 4.797 4.740 -0.008 0.000 0.221 60 N C -0.031 175.629 175.510 0.250 0.000 1.129 60 N CA -0.589 52.560 53.050 0.166 0.000 0.836 60 N CB -0.939 37.590 38.487 0.070 0.000 1.040 60 N HN 0.748 nan 8.380 nan 0.000 0.494 61 Y N 0.000 120.417 120.300 0.195 0.000 2.660 61 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 61 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 61 Y CB 0.000 38.543 38.460 0.139 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758