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 1fas_1_A DATA FIRST_RESID 1 DATA SEQUENCE TMcYSHTTTS RAILTNcGEN ScYRKSRRHP PKMVLGRGcG cPPGDDYLEV 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 0.000 174.678 174.700 -0.037 0.000 1.109 1 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 2 M N 1.827 121.394 119.600 -0.056 0.000 2.216 2 M HA 0.523 5.004 4.480 0.000 0.000 0.356 2 M C -0.294 175.937 176.300 -0.113 0.000 1.205 2 M CA -0.327 54.924 55.300 -0.081 0.000 1.122 2 M CB 0.295 32.834 32.600 -0.102 0.000 1.571 2 M HN 0.790 nan 8.290 nan 0.000 0.464 3 c N 2.499 121.028 118.600 -0.118 0.000 2.779 3 c HA 0.591 5.161 4.570 0.000 0.000 0.314 3 c C -0.201 173.808 174.090 -0.135 0.000 1.231 3 c CA -1.057 55.200 56.329 -0.120 0.000 1.652 3 c CB 1.421 43.883 42.510 -0.079 0.000 2.198 3 c HN 0.712 nan 8.230 nan 0.000 0.483 4 Y N 0.486 120.774 120.300 -0.021 0.000 2.397 4 Y HA 0.264 4.815 4.550 0.001 0.000 0.335 4 Y C 1.481 177.344 175.900 -0.061 0.000 1.213 4 Y CA 0.619 58.719 58.100 0.000 0.000 1.391 4 Y CB 0.788 39.260 38.460 0.020 0.000 1.293 4 Y HN 0.722 nan 8.280 nan 0.000 0.557 5 S N 0.190 115.988 115.700 0.163 0.000 2.701 5 S HA 0.232 4.702 4.470 0.000 0.000 0.242 5 S C -0.682 173.762 174.600 -0.261 0.000 1.025 5 S CA -0.185 57.962 58.200 -0.088 0.000 1.016 5 S CB -0.288 62.844 63.200 -0.114 0.000 0.977 5 S HN 0.761 nan 8.310 nan 0.000 0.546 6 H N -0.764 118.317 119.070 0.018 0.000 2.864 6 H HA 0.375 4.931 4.556 0.001 0.000 0.354 6 H C 1.406 176.710 175.328 -0.041 0.000 1.208 6 H CA 0.039 56.084 56.048 -0.005 0.000 1.191 6 H CB 1.101 30.868 29.762 0.007 0.000 1.889 6 H HN 0.067 nan 8.280 nan 0.000 0.574 7 T N -2.691 111.908 114.554 0.075 0.000 3.055 7 T HA 0.010 4.360 4.350 0.000 0.000 0.265 7 T C 0.758 175.432 174.700 -0.044 0.000 1.111 7 T CA 0.757 62.857 62.100 0.000 0.000 1.118 7 T CB -0.373 68.501 68.868 0.011 0.000 0.909 7 T HN 0.654 nan 8.240 nan 0.000 0.501 8 T N -0.006 114.536 114.554 -0.020 0.000 2.918 8 T HA 0.530 4.880 4.350 0.000 0.000 0.286 8 T C 0.825 175.456 174.700 -0.115 0.000 1.026 8 T CA -0.259 61.791 62.100 -0.083 0.000 1.031 8 T CB 1.837 70.673 68.868 -0.054 0.000 1.046 8 T HN 0.162 nan 8.240 nan 0.000 0.479 9 T N -1.806 112.624 114.554 -0.207 0.000 3.105 9 T HA 0.176 4.526 4.350 0.000 0.000 0.253 9 T C 1.602 176.260 174.700 -0.070 0.000 1.047 9 T CA -0.128 61.796 62.100 -0.293 0.000 0.944 9 T CB -0.422 68.093 68.868 -0.589 0.000 1.016 9 T HN 0.503 nan 8.240 nan 0.000 0.544 10 S N 1.710 117.384 115.700 -0.043 0.000 2.368 10 S HA 0.068 4.538 4.470 0.000 0.000 0.224 10 S C 1.081 175.686 174.600 0.008 0.000 1.029 10 S CA 0.363 58.558 58.200 -0.007 0.000 0.988 10 S CB -0.183 63.004 63.200 -0.023 0.000 0.838 10 S HN 0.526 nan 8.310 nan 0.000 0.462 11 R N 1.391 121.878 120.500 -0.022 0.000 2.438 11 R HA 0.419 4.759 4.340 0.000 0.000 0.287 11 R C 0.131 176.436 176.300 0.010 0.000 1.077 11 R CA -0.010 56.064 56.100 -0.042 0.000 1.034 11 R CB 0.317 30.529 30.300 -0.145 0.000 0.993 11 R HN 0.272 nan 8.270 nan 0.000 0.459 12 A N 4.484 127.309 122.820 0.009 0.000 2.958 12 A HA 0.125 4.446 4.320 0.000 0.000 0.247 12 A C 0.015 177.614 177.584 0.026 0.000 1.679 12 A CA 0.162 52.217 52.037 0.031 0.000 1.345 12 A CB -0.690 18.321 19.000 0.017 0.000 1.013 12 A HN 0.656 nan 8.150 nan 0.000 0.641 13 I N -0.028 120.569 120.570 0.045 0.000 2.569 13 I HA 0.600 4.770 4.170 0.000 0.000 0.290 13 I C -1.154 175.031 176.117 0.113 0.000 1.088 13 I CA -0.718 60.618 61.300 0.059 0.000 1.047 13 I CB 1.533 39.556 38.000 0.038 0.000 1.237 13 I HN 0.257 nan 8.210 nan 0.000 0.421 14 L N 4.964 126.224 121.223 0.062 0.000 2.283 14 L HA 0.674 5.014 4.340 0.000 0.000 0.259 14 L C -0.463 176.417 176.870 0.017 0.000 1.027 14 L CA -0.855 53.995 54.840 0.017 0.000 0.828 14 L CB 2.243 44.257 42.059 -0.076 0.000 1.380 14 L HN 0.446 nan 8.230 nan 0.000 0.425 15 T N 0.105 114.651 114.554 -0.013 0.000 2.841 15 T HA 0.308 4.658 4.350 0.000 0.000 0.283 15 T C -0.822 173.859 174.700 -0.031 0.000 1.000 15 T CA -0.554 61.537 62.100 -0.015 0.000 0.977 15 T CB 0.930 69.782 68.868 -0.026 0.000 0.979 15 T HN 0.487 nan 8.240 nan 0.000 0.446 16 N N 3.906 122.594 118.700 -0.021 0.000 2.469 16 N HA 0.176 4.916 4.740 0.000 0.000 0.239 16 N C 0.817 176.318 175.510 -0.015 0.000 1.053 16 N CA -0.465 52.572 53.050 -0.022 0.000 0.937 16 N CB 0.113 38.590 38.487 -0.017 0.000 1.163 16 N HN 0.626 nan 8.380 nan 0.000 0.509 17 c N 2.379 120.969 118.600 -0.017 0.000 2.522 17 c HA 0.242 4.812 4.570 0.000 0.000 0.271 17 c C 1.727 175.817 174.090 0.000 0.000 1.425 17 c CA 0.439 56.766 56.329 -0.004 0.000 1.751 17 c CB -1.700 40.808 42.510 -0.003 0.000 1.775 17 c HN 0.911 nan 8.230 nan 0.000 0.557 18 G N 1.326 110.124 108.800 -0.004 0.000 2.561 18 G HA2 -0.279 3.681 3.960 0.000 0.000 0.289 18 G HA3 -0.279 3.681 3.960 0.000 0.000 0.289 18 G C 0.632 175.532 174.900 0.001 0.000 1.169 18 G CA 0.572 45.671 45.100 -0.002 0.000 0.980 18 G HN 0.369 nan 8.290 nan 0.000 0.550 19 E N 1.603 121.806 120.200 0.004 0.000 2.502 19 E HA 0.072 4.422 4.350 0.000 0.000 0.194 19 E C 1.099 177.706 176.600 0.011 0.000 1.062 19 E CA 0.029 56.432 56.400 0.006 0.000 0.867 19 E CB -0.150 29.553 29.700 0.006 0.000 0.888 19 E HN 0.327 nan 8.360 nan 0.000 0.510 20 N N 1.112 119.820 118.700 0.015 0.000 2.493 20 N HA 0.031 4.772 4.740 0.000 0.000 0.275 20 N C -0.258 175.269 175.510 0.028 0.000 1.186 20 N CA -0.143 52.922 53.050 0.024 0.000 0.978 20 N CB 1.008 39.514 38.487 0.032 0.000 1.184 20 N HN -0.127 nan 8.380 nan 0.000 0.487 21 S N 0.289 116.013 115.700 0.041 0.000 2.608 21 S HA 0.354 4.824 4.470 0.000 0.000 0.261 21 S C 0.110 174.744 174.600 0.057 0.000 1.314 21 S CA -0.664 57.564 58.200 0.047 0.000 0.992 21 S CB 0.128 63.363 63.200 0.059 0.000 0.935 21 S HN 0.526 nan 8.310 nan 0.000 0.564 22 c N 2.081 120.706 118.600 0.042 0.000 2.405 22 c HA 0.737 5.307 4.570 0.000 0.000 0.365 22 c C -0.120 174.013 174.090 0.072 0.000 1.233 22 c CA -0.787 55.549 56.329 0.011 0.000 2.230 22 c CB -0.921 41.584 42.510 -0.008 0.000 2.443 22 c HN 0.902 nan 8.230 nan 0.000 0.556 23 Y N -0.110 120.206 120.300 0.028 0.000 2.570 23 Y HA 0.806 5.357 4.550 0.000 0.000 0.345 23 Y C -0.410 175.507 175.900 0.028 0.000 1.014 23 Y CA -1.519 56.595 58.100 0.023 0.000 1.063 23 Y CB 0.947 39.414 38.460 0.012 0.000 1.272 23 Y HN 0.662 nan 8.280 nan 0.000 0.477 24 R N 2.882 123.504 120.500 0.203 0.000 2.483 24 R HA 0.413 4.754 4.340 0.000 0.000 0.303 24 R C -1.696 174.726 176.300 0.205 0.000 0.987 24 R CA -0.843 55.329 56.100 0.120 0.000 0.881 24 R CB 1.278 31.603 30.300 0.042 0.000 1.177 24 R HN 0.989 nan 8.270 nan 0.000 0.451 25 K N 1.891 122.431 120.400 0.232 0.000 2.207 25 K HA 0.598 4.918 4.320 0.000 0.000 0.255 25 K C -1.147 175.486 176.600 0.055 0.000 0.941 25 K CA -0.721 55.647 56.287 0.136 0.000 0.825 25 K CB 2.068 34.650 32.500 0.137 0.000 1.119 25 K HN 0.583 nan 8.250 nan 0.000 0.430 26 S N 1.553 117.253 115.700 0.000 0.000 2.607 26 S HA 0.428 4.898 4.470 0.000 0.000 0.273 26 S C -0.743 173.787 174.600 -0.117 0.000 1.148 26 S CA -1.282 56.891 58.200 -0.046 0.000 0.833 26 S CB 1.162 64.327 63.200 -0.059 0.000 1.130 26 S HN 0.652 nan 8.310 nan 0.000 0.470 27 R N 0.606 121.002 120.500 -0.174 0.000 2.484 27 R HA 0.188 4.528 4.340 0.000 0.000 0.293 27 R C 1.562 177.679 176.300 -0.306 0.000 1.023 27 R CA -0.152 55.734 56.100 -0.357 0.000 1.037 27 R CB 0.302 30.406 30.300 -0.326 0.000 0.951 27 R HN 0.722 nan 8.270 nan 0.000 0.418 28 R N 1.778 122.043 120.500 -0.392 0.000 2.096 28 R HA -0.082 4.258 4.340 0.000 0.000 0.235 28 R C 0.197 176.169 176.300 -0.547 0.000 1.127 28 R CA 1.166 56.995 56.100 -0.451 0.000 0.968 28 R CB 0.199 30.156 30.300 -0.573 0.000 0.861 28 R HN 0.568 nan 8.270 nan 0.000 0.440 29 H N 0.067 119.033 119.070 -0.174 0.000 2.499 29 H HA 0.304 4.860 4.556 0.000 0.000 0.340 29 H C -2.270 173.000 175.328 -0.098 0.000 1.148 29 H CA -2.791 53.193 56.048 -0.107 0.000 1.215 29 H CB 1.369 31.080 29.762 -0.085 0.000 1.529 29 H HN 0.040 nan 8.280 nan 0.000 0.510 30 P HA 0.010 nan 4.420 nan 0.000 0.267 30 P C -2.213 175.096 177.300 0.016 0.000 1.200 30 P CA -0.893 62.213 63.100 0.010 0.000 0.772 30 P CB -0.206 31.502 31.700 0.014 0.000 0.855 31 P HA 0.107 nan 4.420 nan 0.000 0.271 31 P C -0.557 176.720 177.300 -0.038 0.000 1.226 31 P CA -0.024 63.068 63.100 -0.014 0.000 0.765 31 P CB 0.590 32.286 31.700 -0.006 0.000 0.835 32 K N 4.423 124.793 120.400 -0.050 0.000 2.737 32 K HA 0.153 4.473 4.320 0.000 0.000 0.251 32 K C 0.951 177.510 176.600 -0.069 0.000 1.280 32 K CA -0.127 56.114 56.287 -0.077 0.000 1.219 32 K CB -0.380 32.073 32.500 -0.077 0.000 1.587 32 K HN 0.570 nan 8.250 nan 0.000 0.279 33 M N -1.068 118.497 119.600 -0.057 0.000 2.238 33 M HA 0.145 4.625 4.480 0.000 0.000 0.347 33 M C -0.016 176.257 176.300 -0.045 0.000 1.173 33 M CA -0.301 54.972 55.300 -0.044 0.000 1.147 33 M CB 0.500 33.088 32.600 -0.021 0.000 1.547 33 M HN -0.202 nan 8.290 nan 0.000 0.455 34 V N 4.844 124.728 119.914 -0.050 0.000 2.572 34 V HA 0.036 4.156 4.120 0.000 0.000 0.291 34 V C 1.126 177.215 176.094 -0.008 0.000 1.039 34 V CA 0.027 62.302 62.300 -0.043 0.000 1.055 34 V CB 0.758 32.534 31.823 -0.080 0.000 0.969 34 V HN 0.898 nan 8.190 nan 0.000 0.482 35 L N 3.801 125.037 121.223 0.021 0.000 2.701 35 L HA 0.551 4.892 4.340 0.000 0.000 0.238 35 L C 0.886 177.797 176.870 0.068 0.000 1.106 35 L CA 0.537 55.407 54.840 0.050 0.000 0.898 35 L CB 0.499 42.603 42.059 0.075 0.000 1.188 35 L HN 0.850 nan 8.230 nan 0.000 0.508 36 G N 0.212 109.059 108.800 0.079 0.000 2.355 36 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 36 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 36 G C -1.639 173.300 174.900 0.066 0.000 1.507 36 G CA -0.755 44.405 45.100 0.100 0.000 0.823 36 G HN -0.088 nan 8.290 nan 0.000 0.569 37 R N -0.670 119.764 120.500 -0.109 0.000 2.668 37 R HA 0.799 5.139 4.340 0.000 0.000 0.272 37 R C -0.020 175.868 176.300 -0.688 0.000 1.019 37 R CA -0.209 55.639 56.100 -0.419 0.000 0.894 37 R CB 2.432 32.622 30.300 -0.182 0.000 1.228 37 R HN 1.496 nan 8.270 nan 0.000 0.460 38 G N 0.436 108.517 108.800 -1.198 0.000 2.364 38 G HA2 0.260 4.220 3.960 0.000 0.000 0.286 38 G HA3 0.260 4.220 3.960 0.000 0.000 0.286 38 G C -1.397 173.260 174.900 -0.406 0.000 1.241 38 G CA -0.568 44.169 45.100 -0.607 0.000 0.887 38 G HN 0.601 nan 8.290 nan 0.000 0.484 39 c N 0.574 119.164 118.600 -0.016 0.000 2.365 39 c HA 0.960 5.530 4.570 0.000 0.000 0.351 39 c C 1.147 175.400 174.090 0.271 0.000 1.240 39 c CA 1.047 57.430 56.329 0.089 0.000 2.062 39 c CB 0.010 42.555 42.510 0.059 0.000 2.387 39 c HN 2.293 nan 8.230 nan 0.000 0.537 40 G N 0.466 109.400 108.800 0.224 0.000 2.447 40 G HA2 0.052 4.012 3.960 0.000 0.000 0.220 40 G HA3 0.052 4.012 3.960 0.000 0.000 0.220 40 G C -0.736 174.289 174.900 0.208 0.000 1.261 40 G CA 0.036 45.242 45.100 0.177 0.000 1.000 40 G HN 1.404 nan 8.290 nan 0.000 0.515 41 c N 2.704 121.338 118.600 0.056 0.000 3.319 41 c HA 0.573 5.143 4.570 0.000 0.000 0.258 41 c C -1.765 172.265 174.090 -0.101 0.000 1.068 41 c CA -0.392 55.941 56.329 0.007 0.000 1.193 41 c CB -0.739 41.794 42.510 0.039 0.000 1.770 41 c HN 0.875 nan 8.230 nan 0.000 0.604 42 P HA 0.306 nan 4.420 nan 0.000 0.270 42 P C -2.595 174.622 177.300 -0.138 0.000 1.223 42 P CA -0.525 62.441 63.100 -0.224 0.000 0.785 42 P CB 0.265 31.745 31.700 -0.366 0.000 0.923 43 P HA 0.146 nan 4.420 nan 0.000 0.276 43 P C 0.305 177.578 177.300 -0.044 0.000 1.230 43 P CA 0.159 63.227 63.100 -0.053 0.000 0.776 43 P CB 0.747 32.425 31.700 -0.036 0.000 0.888 44 G N 2.538 111.322 108.800 -0.027 0.000 2.557 44 G HA2 0.574 4.535 3.960 0.000 0.000 0.292 44 G HA3 0.574 4.535 3.960 0.000 0.000 0.292 44 G C -0.571 174.333 174.900 0.007 0.000 1.237 44 G CA -0.419 44.675 45.100 -0.011 0.000 0.978 44 G HN 0.634 nan 8.290 nan 0.000 0.498 45 D N -3.243 117.174 120.400 0.028 0.000 3.309 45 D HA 0.143 4.783 4.640 0.000 0.000 0.335 45 D C 0.872 177.211 176.300 0.066 0.000 1.393 45 D CA 0.081 54.108 54.000 0.046 0.000 0.963 45 D CB -0.021 40.814 40.800 0.058 0.000 1.431 45 D HN 0.380 nan 8.370 nan 0.000 0.583 46 D N -1.012 119.450 120.400 0.104 0.000 2.178 46 D HA -0.219 4.421 4.640 0.000 0.000 0.202 46 D C 1.430 177.867 176.300 0.229 0.000 0.974 46 D CA 1.060 55.156 54.000 0.158 0.000 0.841 46 D CB -0.268 40.628 40.800 0.159 0.000 0.953 46 D HN 0.378 nan 8.370 nan 0.000 0.478 47 Y N 0.697 121.050 120.300 0.087 0.000 2.301 47 Y HA 0.217 4.767 4.550 0.000 0.000 0.295 47 Y C 0.619 176.538 175.900 0.033 0.000 1.119 47 Y CA 0.203 58.359 58.100 0.094 0.000 1.162 47 Y CB 0.233 38.727 38.460 0.057 0.000 1.046 47 Y HN -0.055 nan 8.280 nan 0.000 0.538 48 L N 1.568 122.845 121.223 0.090 0.000 2.313 48 L HA 0.345 4.685 4.340 0.000 0.000 0.283 48 L C -0.723 176.124 176.870 -0.040 0.000 1.013 48 L CA -0.528 54.318 54.840 0.010 0.000 0.816 48 L CB 1.379 43.506 42.059 0.115 0.000 1.236 48 L HN 0.127 nan 8.230 nan 0.000 0.419 49 E N 3.758 123.910 120.200 -0.079 0.000 2.175 49 E HA 0.591 4.941 4.350 0.000 0.000 0.278 49 E C -1.721 174.865 176.600 -0.024 0.000 0.969 49 E CA -0.687 55.673 56.400 -0.066 0.000 0.796 49 E CB 1.454 31.093 29.700 -0.102 0.000 1.104 49 E HN 0.496 nan 8.360 nan 0.000 0.395 50 V N 5.674 125.583 119.914 -0.009 0.000 2.447 50 V HA 0.320 4.440 4.120 0.000 0.000 0.292 50 V C -0.547 175.569 176.094 0.038 0.000 1.021 50 V CA -1.010 61.303 62.300 0.022 0.000 0.850 50 V CB 1.458 33.270 31.823 -0.018 0.000 1.005 50 V HN 0.611 nan 8.190 nan 0.000 0.426 51 K N 2.905 123.345 120.400 0.066 0.000 2.130 51 K HA 0.705 5.025 4.320 0.000 0.000 0.268 51 K C -0.831 175.827 176.600 0.097 0.000 0.983 51 K CA -0.316 56.007 56.287 0.061 0.000 0.893 51 K CB 1.959 34.488 32.500 0.049 0.000 1.066 51 K HN 0.673 nan 8.250 nan 0.000 0.450 52 c N 1.962 120.609 118.600 0.078 0.000 2.482 52 c HA 0.612 5.182 4.570 0.000 0.000 0.317 52 c C -0.052 174.076 174.090 0.063 0.000 1.197 52 c CA -1.016 55.368 56.329 0.091 0.000 1.432 52 c CB 0.333 42.892 42.510 0.082 0.000 2.062 52 c HN 0.974 nan 8.230 nan 0.000 0.471 53 c N 1.162 119.798 118.600 0.060 0.000 2.994 53 c HA 0.872 5.442 4.570 0.000 0.000 0.305 53 c C 0.922 175.033 174.090 0.035 0.000 1.251 53 c CA -0.190 56.165 56.329 0.043 0.000 1.478 53 c CB 0.923 43.460 42.510 0.046 0.000 1.922 53 c HN 0.963 nan 8.230 nan 0.000 0.472 54 T N -1.697 112.872 114.554 0.025 0.000 2.985 54 T HA 0.456 4.806 4.350 0.000 0.000 0.254 54 T C 0.459 175.164 174.700 0.009 0.000 1.021 54 T CA 0.714 62.825 62.100 0.017 0.000 0.957 54 T CB -0.315 68.563 68.868 0.016 0.000 1.047 54 T HN 1.695 nan 8.240 nan 0.000 0.511 55 S N 0.721 116.428 115.700 0.010 0.000 2.615 55 S HA 0.708 5.179 4.470 0.000 0.000 0.269 55 S C -3.174 171.431 174.600 0.008 0.000 1.161 55 S CA -1.279 56.923 58.200 0.004 0.000 0.817 55 S CB 1.014 64.214 63.200 0.001 0.000 1.131 55 S HN 0.129 nan 8.310 nan 0.000 0.467 56 P HA 0.324 nan 4.420 nan 0.000 0.288 56 P C -0.865 176.425 177.300 -0.016 0.000 1.291 56 P CA -0.201 62.894 63.100 -0.008 0.000 0.766 56 P CB -0.078 31.615 31.700 -0.011 0.000 1.242 57 D N -0.107 120.272 120.400 -0.034 0.000 2.423 57 D HA 0.007 4.648 4.640 0.000 0.000 0.238 57 D C 0.582 176.836 176.300 -0.077 0.000 1.142 57 D CA 0.437 54.401 54.000 -0.061 0.000 0.884 57 D CB 0.076 40.830 40.800 -0.077 0.000 1.199 57 D HN 0.345 nan 8.370 nan 0.000 0.438 58 K N -0.038 120.286 120.400 -0.125 0.000 3.160 58 K HA -0.225 4.095 4.320 0.000 0.000 0.280 58 K C 1.255 177.905 176.600 0.085 0.000 1.154 58 K CA 0.665 56.852 56.287 -0.167 0.000 0.822 58 K CB -2.264 30.025 32.500 -0.351 0.000 1.239 58 K HN 0.663 nan 8.250 nan 0.000 0.489 59 c N 0.175 118.811 118.600 0.060 0.000 2.449 59 c HA -0.028 4.542 4.570 0.000 0.000 0.283 59 c C 1.647 175.825 174.090 0.147 0.000 1.453 59 c CA 0.557 56.942 56.329 0.094 0.000 1.779 59 c CB -0.934 41.607 42.510 0.051 0.000 1.779 59 c HN 0.559 nan 8.230 nan 0.000 0.546 60 N N -0.230 118.571 118.700 0.169 0.000 2.322 60 N HA -0.025 4.716 4.740 0.000 0.000 0.216 60 N C 0.077 175.716 175.510 0.214 0.000 1.144 60 N CA -0.449 52.692 53.050 0.153 0.000 0.830 60 N CB -0.845 37.682 38.487 0.066 0.000 1.034 60 N HN 0.767 nan 8.380 nan 0.000 0.484 61 Y N 0.000 120.403 120.300 0.172 0.000 2.660 61 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 61 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 61 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758