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 1xt3_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.921 176.870 0.085 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.091 42.059 0.053 0.000 0.961 2 K N 4.360 124.825 120.400 0.108 0.000 2.363 2 K HA 0.458 4.775 4.320 -0.005 0.000 0.289 2 K C -0.823 175.869 176.600 0.152 0.000 1.063 2 K CA -0.066 56.329 56.287 0.180 0.000 0.967 2 K CB 0.394 33.005 32.500 0.185 0.000 0.987 2 K HN 0.542 nan 8.250 nan 0.000 0.473 3 c N 3.749 122.453 118.600 0.173 0.000 2.345 3 c HA 0.310 4.877 4.570 -0.005 0.000 0.323 3 c C 0.293 174.479 174.090 0.160 0.000 1.276 3 c CA -1.255 55.149 56.329 0.125 0.000 1.543 3 c CB 0.413 42.976 42.510 0.089 0.000 2.211 3 c HN 0.783 nan 8.230 nan 0.000 0.493 4 N N 2.049 120.814 118.700 0.108 0.000 2.424 4 N HA 0.343 5.080 4.740 -0.005 0.000 0.257 4 N C -0.084 175.472 175.510 0.077 0.000 1.250 4 N CA 0.078 53.198 53.050 0.118 0.000 0.946 4 N CB 0.798 39.313 38.487 0.046 0.000 1.175 4 N HN 0.615 nan 8.380 nan 0.000 0.477 5 K N 0.299 120.764 120.400 0.108 0.000 2.288 5 K HA 0.264 4.581 4.320 -0.005 0.000 0.234 5 K C 1.058 177.691 176.600 0.054 0.000 1.037 5 K CA -0.877 55.457 56.287 0.078 0.000 0.914 5 K CB 0.779 33.364 32.500 0.141 0.000 1.197 5 K HN 0.103 nan 8.250 nan 0.000 0.471 6 L N 1.020 122.268 121.223 0.041 0.000 2.197 6 L HA -0.100 4.237 4.340 -0.005 0.000 0.215 6 L C 0.072 176.982 176.870 0.067 0.000 1.095 6 L CA 1.704 56.566 54.840 0.036 0.000 0.764 6 L CB 0.148 42.230 42.059 0.040 0.000 0.897 6 L HN 0.265 nan 8.230 nan 0.000 0.436 7 V N 0.400 120.390 119.914 0.127 0.000 2.305 7 V HA 0.240 4.357 4.120 -0.005 0.000 0.275 7 V C -1.349 174.818 176.094 0.122 0.000 1.020 7 V CA -1.101 61.291 62.300 0.154 0.000 0.811 7 V CB 0.947 32.953 31.823 0.304 0.000 1.031 7 V HN 0.038 nan 8.190 nan 0.000 0.439 8 P HA -0.238 nan 4.420 nan 0.000 0.220 8 P C 1.758 179.007 177.300 -0.084 0.000 1.155 8 P CA 1.627 64.718 63.100 -0.015 0.000 0.880 8 P CB 0.140 31.815 31.700 -0.042 0.000 0.790 9 L N -3.948 117.142 121.223 -0.222 0.000 2.351 9 L HA -0.132 4.205 4.340 -0.005 0.000 0.220 9 L C 0.685 177.177 176.870 -0.631 0.000 1.127 9 L CA 0.886 55.435 54.840 -0.484 0.000 0.786 9 L CB -0.749 40.877 42.059 -0.721 0.000 0.914 9 L HN -0.037 nan 8.230 nan 0.000 0.443 10 F N -0.983 119.037 119.950 0.116 0.000 2.538 10 F HA 0.533 5.057 4.527 -0.006 0.000 0.325 10 F C -0.209 175.748 175.800 0.261 0.000 1.066 10 F CA -1.310 56.793 58.000 0.171 0.000 0.946 10 F CB 1.490 40.532 39.000 0.071 0.000 1.199 10 F HN -0.142 nan 8.300 nan 0.000 0.473 11 Y N -0.375 120.035 120.300 0.184 0.000 2.436 11 Y HA 0.550 5.097 4.550 -0.006 0.000 0.327 11 Y C -1.706 174.243 175.900 0.081 0.000 1.138 11 Y CA -2.326 55.830 58.100 0.094 0.000 1.042 11 Y CB 0.946 39.433 38.460 0.046 0.000 1.302 11 Y HN 0.583 nan 8.280 nan 0.000 0.439 12 K N 1.720 122.109 120.400 -0.018 0.000 2.358 12 K HA 0.539 4.856 4.320 -0.005 0.000 0.260 12 K C -0.988 175.597 176.600 -0.026 0.000 0.956 12 K CA -0.837 55.390 56.287 -0.100 0.000 0.834 12 K CB 1.655 34.128 32.500 -0.046 0.000 1.102 12 K HN 0.639 nan 8.250 nan 0.000 0.431 13 T N 2.883 117.405 114.554 -0.054 0.000 2.695 13 T HA -0.082 4.265 4.350 -0.005 0.000 0.264 13 T C 0.262 174.975 174.700 0.022 0.000 0.993 13 T CA 0.003 62.112 62.100 0.014 0.000 1.248 13 T CB -0.773 68.095 68.868 0.000 0.000 0.946 13 T HN 0.610 nan 8.240 nan 0.000 0.526 14 c N 8.240 126.868 118.600 0.046 0.000 2.255 14 c HA 0.031 4.598 4.570 -0.005 0.000 0.401 14 c C -0.421 173.689 174.090 0.033 0.000 1.529 14 c CA -1.257 55.100 56.329 0.047 0.000 1.418 14 c CB -0.882 41.665 42.510 0.063 0.000 2.522 14 c HN 0.683 nan 8.230 nan 0.000 0.616 15 P HA 0.160 nan 4.420 nan 0.000 0.278 15 P C -0.158 177.153 177.300 0.018 0.000 1.270 15 P CA -0.070 63.039 63.100 0.016 0.000 0.800 15 P CB 0.458 32.166 31.700 0.012 0.000 1.142 16 A N -0.923 121.905 122.820 0.012 0.000 2.536 16 A HA 0.364 4.681 4.320 -0.005 0.000 0.234 16 A C 1.551 179.141 177.584 0.010 0.000 1.076 16 A CA 1.039 53.083 52.037 0.010 0.000 0.769 16 A CB -1.558 17.446 19.000 0.006 0.000 1.020 16 A HN 0.907 nan 8.150 nan 0.000 0.508 17 G N 0.777 109.582 108.800 0.008 0.000 4.754 17 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.222 17 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.222 17 G C 0.406 175.312 174.900 0.009 0.000 1.377 17 G CA 0.648 45.751 45.100 0.006 0.000 0.942 17 G HN 0.897 nan 8.290 nan 0.000 0.671 18 K N 2.640 123.049 120.400 0.015 0.000 2.382 18 K HA 0.236 4.553 4.320 -0.005 0.000 0.286 18 K C -0.072 176.548 176.600 0.033 0.000 1.062 18 K CA 0.119 56.421 56.287 0.025 0.000 1.000 18 K CB 0.167 32.691 32.500 0.040 0.000 0.954 18 K HN 0.543 nan 8.250 nan 0.000 0.470 19 N N 3.738 122.457 118.700 0.030 0.000 2.598 19 N HA 0.236 4.973 4.740 -0.005 0.000 0.309 19 N C -0.591 174.945 175.510 0.043 0.000 1.645 19 N CA -0.172 52.898 53.050 0.034 0.000 0.936 19 N CB 0.651 39.152 38.487 0.023 0.000 1.323 19 N HN 0.336 nan 8.380 nan 0.000 0.497 20 L N -0.032 121.228 121.223 0.062 0.000 2.592 20 L HA 0.423 4.760 4.340 -0.005 0.000 0.258 20 L C -1.061 175.887 176.870 0.130 0.000 0.926 20 L CA -0.731 54.159 54.840 0.082 0.000 0.885 20 L CB 2.388 44.488 42.059 0.069 0.000 1.380 20 L HN -0.000 nan 8.230 nan 0.000 0.415 21 c N 1.951 120.629 118.600 0.131 0.000 2.329 21 c HA 0.718 5.285 4.570 -0.005 0.000 0.329 21 c C -0.244 173.962 174.090 0.193 0.000 1.275 21 c CA -0.759 55.654 56.329 0.139 0.000 1.726 21 c CB 0.251 42.809 42.510 0.080 0.000 2.291 21 c HN 0.671 nan 8.230 nan 0.000 0.514 22 Y N 0.405 120.754 120.300 0.080 0.000 2.633 22 Y HA 0.793 5.342 4.550 -0.002 0.000 0.339 22 Y C -0.628 175.351 175.900 0.131 0.000 1.045 22 Y CA -1.259 56.906 58.100 0.109 0.000 1.098 22 Y CB 1.130 39.660 38.460 0.118 0.000 1.296 22 Y HN 0.592 nan 8.280 nan 0.000 0.494 23 K N 3.056 123.556 120.400 0.168 0.000 2.443 23 K HA 0.497 4.814 4.320 -0.005 0.000 0.252 23 K C -1.872 174.904 176.600 0.294 0.000 0.933 23 K CA -0.964 55.383 56.287 0.101 0.000 0.792 23 K CB 1.887 34.486 32.500 0.164 0.000 1.185 23 K HN 1.011 nan 8.250 nan 0.000 0.425 24 M N 6.469 126.190 119.600 0.201 0.000 2.134 24 M HA 0.381 4.858 4.480 -0.005 0.000 0.310 24 M C -1.739 174.581 176.300 0.033 0.000 0.966 24 M CA -0.792 54.538 55.300 0.049 0.000 0.922 24 M CB 0.612 33.277 32.600 0.108 0.000 1.537 24 M HN 0.627 nan 8.290 nan 0.000 0.424 25 F N 3.120 123.012 119.950 -0.096 0.000 2.620 25 F HA 0.696 5.221 4.527 -0.002 0.000 0.320 25 F C -1.354 174.389 175.800 -0.094 0.000 1.069 25 F CA -1.318 56.640 58.000 -0.071 0.000 0.953 25 F CB 1.389 40.366 39.000 -0.038 0.000 1.322 25 F HN 0.425 nan 8.300 nan 0.000 0.479 26 M N 4.078 123.776 119.600 0.164 0.000 2.055 26 M HA 0.212 4.688 4.480 -0.005 0.000 0.347 26 M C 1.032 177.474 176.300 0.236 0.000 1.123 26 M CA -0.478 54.852 55.300 0.051 0.000 1.035 26 M CB 1.247 33.867 32.600 0.033 0.000 1.484 26 M HN 1.010 nan 8.290 nan 0.000 0.428 27 V N 5.912 125.933 119.914 0.179 0.000 2.319 27 V HA -0.389 3.728 4.120 -0.005 0.000 0.264 27 V C 1.787 177.998 176.094 0.196 0.000 1.107 27 V CA 3.088 65.564 62.300 0.293 0.000 1.101 27 V CB -0.489 31.407 31.823 0.122 0.000 0.704 27 V HN 0.961 nan 8.190 nan 0.000 0.454 28 A N -0.845 122.044 122.820 0.115 0.000 2.178 28 A HA 0.002 4.319 4.320 -0.005 0.000 0.218 28 A C 1.388 179.009 177.584 0.062 0.000 1.157 28 A CA 1.833 53.912 52.037 0.069 0.000 0.689 28 A CB -0.622 18.404 19.000 0.044 0.000 0.787 28 A HN 1.311 nan 8.150 nan 0.000 0.465 29 T N -4.503 110.110 114.554 0.097 0.000 3.477 29 T HA 0.375 4.722 4.350 -0.005 0.000 0.277 29 T C -1.925 172.789 174.700 0.022 0.000 1.090 29 T CA -0.675 61.454 62.100 0.048 0.000 1.635 29 T CB 1.426 70.322 68.868 0.047 0.000 0.817 29 T HN 0.098 nan 8.240 nan 0.000 0.609 30 P HA -0.095 nan 4.420 nan 0.000 0.219 30 P C 1.099 178.061 177.300 -0.564 0.000 1.146 30 P CA 0.972 63.657 63.100 -0.691 0.000 0.808 30 P CB 0.379 31.729 31.700 -0.584 0.000 0.779 31 K N 0.359 120.608 120.400 -0.252 0.000 2.379 31 K HA 0.088 4.405 4.320 -0.005 0.000 0.194 31 K C 0.555 177.105 176.600 -0.084 0.000 1.031 31 K CA 0.375 56.563 56.287 -0.165 0.000 1.037 31 K CB -0.434 31.998 32.500 -0.113 0.000 0.824 31 K HN -0.084 nan 8.250 nan 0.000 0.516 32 V N 4.927 124.816 119.914 -0.042 0.000 2.306 32 V HA 0.241 4.358 4.120 -0.005 0.000 0.286 32 V C -2.280 173.847 176.094 0.054 0.000 1.404 32 V CA -1.707 60.597 62.300 0.007 0.000 1.467 32 V CB -0.327 31.506 31.823 0.017 0.000 1.459 32 V HN 0.187 nan 8.190 nan 0.000 0.518 33 P HA -0.021 nan 4.420 nan 0.000 0.264 33 P C 0.805 178.151 177.300 0.077 0.000 1.179 33 P CA 0.612 63.780 63.100 0.114 0.000 0.763 33 P CB 1.645 33.393 31.700 0.080 0.000 0.806 34 V N -0.919 119.042 119.914 0.079 0.000 3.643 34 V HA 0.385 4.502 4.120 -0.005 0.000 0.280 34 V C 0.637 176.766 176.094 0.058 0.000 1.351 34 V CA 0.618 62.951 62.300 0.054 0.000 1.073 34 V CB -0.690 31.156 31.823 0.039 0.000 0.863 34 V HN 0.510 nan 8.190 nan 0.000 0.436 35 K N 0.367 120.804 120.400 0.062 0.000 2.562 35 K HA 0.692 5.009 4.320 -0.005 0.000 0.267 35 K C -1.420 175.116 176.600 -0.107 0.000 0.938 35 K CA -0.680 55.644 56.287 0.062 0.000 0.840 35 K CB 2.438 35.070 32.500 0.219 0.000 1.390 35 K HN 0.254 nan 8.250 nan 0.000 0.428 36 R N 1.042 121.383 120.500 -0.264 0.000 2.594 36 R HA 0.563 4.900 4.340 -0.005 0.000 0.265 36 R C -0.838 175.185 176.300 -0.463 0.000 1.070 36 R CA -0.614 55.161 56.100 -0.542 0.000 0.909 36 R CB 2.161 32.329 30.300 -0.219 0.000 1.243 36 R HN 0.893 nan 8.270 nan 0.000 0.455 37 G N 0.485 108.931 108.800 -0.589 0.000 2.593 37 G HA2 0.235 4.192 3.960 -0.005 0.000 0.103 37 G HA3 0.235 4.192 3.960 -0.005 0.000 0.103 37 G C -1.605 173.378 174.900 0.138 0.000 1.103 37 G CA -0.277 44.780 45.100 -0.071 0.000 1.109 37 G HN 0.578 nan 8.290 nan 0.000 0.516 38 c N 0.272 119.044 118.600 0.286 0.000 2.381 38 c HA 0.797 5.364 4.570 -0.005 0.000 0.328 38 c C -0.594 173.614 174.090 0.197 0.000 1.190 38 c CA -0.390 56.076 56.329 0.228 0.000 1.369 38 c CB -0.172 42.409 42.510 0.119 0.000 2.029 38 c HN 0.723 nan 8.230 nan 0.000 0.448 39 I N 3.289 123.943 120.570 0.141 0.000 2.647 39 I HA 0.476 4.643 4.170 -0.005 0.000 0.295 39 I C 0.718 176.809 176.117 -0.043 0.000 1.078 39 I CA -0.159 61.116 61.300 -0.042 0.000 1.048 39 I CB 1.411 39.220 38.000 -0.318 0.000 1.239 39 I HN 0.802 nan 8.210 nan 0.000 0.421 40 D N 5.442 125.803 120.400 -0.065 0.000 2.049 40 D HA -0.132 4.505 4.640 -0.005 0.000 0.233 40 D C 0.566 176.827 176.300 -0.065 0.000 0.994 40 D CA 1.173 55.143 54.000 -0.050 0.000 0.925 40 D CB -0.593 40.176 40.800 -0.052 0.000 1.146 40 D HN 0.228 nan 8.370 nan 0.000 0.472 41 V N 0.534 120.393 119.914 -0.091 0.000 2.406 41 V HA 0.188 4.305 4.120 -0.005 0.000 0.272 41 V C 0.008 176.010 176.094 -0.154 0.000 1.043 41 V CA -1.120 61.124 62.300 -0.094 0.000 0.915 41 V CB 0.617 32.390 31.823 -0.083 0.000 0.988 41 V HN 0.620 nan 8.190 nan 0.000 0.466 42 c N 10.307 128.827 118.600 -0.132 0.000 2.531 42 c HA 0.171 4.738 4.570 -0.005 0.000 0.401 42 c C -1.667 172.263 174.090 -0.267 0.000 1.473 42 c CA -1.007 55.210 56.329 -0.187 0.000 1.472 42 c CB -0.822 41.645 42.510 -0.071 0.000 2.429 42 c HN 0.867 nan 8.230 nan 0.000 0.620 43 P HA 0.037 nan 4.420 nan 0.000 0.263 43 P C -0.699 176.409 177.300 -0.320 0.000 1.175 43 P CA 0.521 63.286 63.100 -0.559 0.000 0.761 43 P CB 0.352 31.359 31.700 -1.154 0.000 0.794 44 K N 1.932 122.243 120.400 -0.147 0.000 2.312 44 K HA 0.334 4.651 4.320 -0.005 0.000 0.287 44 K C -0.053 176.590 176.600 0.071 0.000 1.062 44 K CA -0.370 55.903 56.287 -0.023 0.000 0.934 44 K CB 0.447 32.931 32.500 -0.027 0.000 1.027 44 K HN 0.237 nan 8.250 nan 0.000 0.478 45 S N 1.641 117.422 115.700 0.136 0.000 2.477 45 S HA 0.256 4.723 4.470 -0.005 0.000 0.261 45 S C 0.461 175.086 174.600 0.041 0.000 1.197 45 S CA -0.279 58.001 58.200 0.133 0.000 1.015 45 S CB 0.629 63.862 63.200 0.055 0.000 1.077 45 S HN 0.917 nan 8.310 nan 0.000 0.505 46 S N -0.955 114.743 115.700 -0.003 0.000 3.121 46 S HA 0.428 4.895 4.470 -0.005 0.000 0.324 46 S C 0.415 175.001 174.600 -0.022 0.000 1.192 46 S CA -0.616 57.578 58.200 -0.009 0.000 0.937 46 S CB 0.038 63.234 63.200 -0.007 0.000 1.336 46 S HN 0.367 nan 8.310 nan 0.000 0.664 47 L N 0.348 121.562 121.223 -0.015 0.000 2.109 47 L HA 0.397 4.734 4.340 -0.005 0.000 0.207 47 L C 1.782 178.641 176.870 -0.018 0.000 1.086 47 L CA 1.540 56.374 54.840 -0.010 0.000 0.760 47 L CB -0.721 41.336 42.059 -0.002 0.000 0.910 47 L HN 0.742 nan 8.230 nan 0.000 0.437 48 L N -1.776 119.429 121.223 -0.031 0.000 2.470 48 L HA 0.189 4.526 4.340 -0.005 0.000 0.219 48 L C 0.272 177.090 176.870 -0.087 0.000 1.071 48 L CA -0.249 54.569 54.840 -0.037 0.000 0.850 48 L CB 0.357 42.401 42.059 -0.025 0.000 1.040 48 L HN -0.130 nan 8.230 nan 0.000 0.475 49 V N 0.646 120.484 119.914 -0.128 0.000 2.630 49 V HA 0.441 4.558 4.120 -0.005 0.000 0.305 49 V C -0.283 175.605 176.094 -0.343 0.000 1.046 49 V CA -0.671 61.480 62.300 -0.248 0.000 0.934 49 V CB 1.896 33.587 31.823 -0.219 0.000 1.003 49 V HN 0.039 nan 8.190 nan 0.000 0.451 50 K N 2.810 122.832 120.400 -0.630 0.000 2.501 50 K HA 0.556 4.873 4.320 -0.005 0.000 0.252 50 K C -1.813 174.338 176.600 -0.748 0.000 0.934 50 K CA -0.563 55.315 56.287 -0.682 0.000 0.797 50 K CB 2.352 34.255 32.500 -0.995 0.000 1.270 50 K HN 0.561 nan 8.250 nan 0.000 0.431 51 Y N 0.080 120.238 120.300 -0.237 0.000 2.409 51 Y HA 0.481 5.027 4.550 -0.005 0.000 0.343 51 Y C -0.159 175.752 175.900 0.018 0.000 0.973 51 Y CA -0.843 57.212 58.100 -0.074 0.000 1.064 51 Y CB 2.099 40.520 38.460 -0.064 0.000 1.207 51 Y HN 0.109 nan 8.280 nan 0.000 0.452 52 V N 3.144 123.237 119.914 0.298 0.000 2.577 52 V HA 0.525 4.642 4.120 -0.005 0.000 0.303 52 V C -0.631 175.613 176.094 0.251 0.000 1.042 52 V CA -0.855 61.593 62.300 0.247 0.000 0.872 52 V CB 1.388 33.373 31.823 0.269 0.000 0.998 52 V HN 0.902 nan 8.190 nan 0.000 0.423 53 c N 3.458 122.167 118.600 0.181 0.000 2.719 53 c HA 0.986 5.553 4.570 -0.005 0.000 0.327 53 c C 0.085 174.242 174.090 0.110 0.000 1.238 53 c CA -0.737 55.689 56.329 0.162 0.000 1.727 53 c CB 1.269 43.854 42.510 0.125 0.000 2.256 53 c HN 1.191 nan 8.230 nan 0.000 0.489 54 c N 0.038 118.697 118.600 0.098 0.000 3.292 54 c HA 0.599 5.166 4.570 -0.005 0.000 0.338 54 c C -0.402 173.727 174.090 0.064 0.000 1.323 54 c CA -0.830 55.541 56.329 0.070 0.000 1.232 54 c CB 0.720 43.267 42.510 0.062 0.000 1.517 54 c HN 1.049 nan 8.230 nan 0.000 0.470 55 N N -0.678 118.052 118.700 0.049 0.000 2.365 55 N HA 0.271 5.007 4.740 -0.005 0.000 0.257 55 N C -0.186 175.347 175.510 0.038 0.000 1.287 55 N CA -0.266 52.810 53.050 0.045 0.000 0.882 55 N CB 0.684 39.193 38.487 0.037 0.000 1.250 55 N HN 0.726 nan 8.380 nan 0.000 0.507 56 T N 0.131 114.706 114.554 0.036 0.000 2.897 56 T HA 0.154 4.501 4.350 -0.005 0.000 0.278 56 T C -0.539 174.179 174.700 0.029 0.000 0.981 56 T CA -0.331 61.786 62.100 0.028 0.000 0.973 56 T CB 0.907 69.788 68.868 0.021 0.000 1.092 56 T HN 0.082 nan 8.240 nan 0.000 0.543 57 D N 1.666 122.079 120.400 0.022 0.000 2.358 57 D HA 0.229 4.866 4.640 -0.005 0.000 0.258 57 D C 0.099 176.402 176.300 0.005 0.000 1.223 57 D CA 0.035 54.048 54.000 0.021 0.000 0.886 57 D CB 0.040 40.848 40.800 0.013 0.000 1.120 57 D HN 0.378 nan 8.370 nan 0.000 0.482 58 R N 1.803 122.313 120.500 0.015 0.000 3.188 58 R HA -0.225 4.112 4.340 -0.005 0.000 0.247 58 R C 0.753 177.047 176.300 -0.012 0.000 0.918 58 R CA 0.428 56.521 56.100 -0.011 0.000 0.629 58 R CB -2.414 27.832 30.300 -0.090 0.000 1.087 58 R HN 0.766 nan 8.270 nan 0.000 0.462 59 c N -1.507 117.100 118.600 0.012 0.000 2.524 59 c HA 0.034 4.601 4.570 -0.005 0.000 0.284 59 c C 1.620 175.720 174.090 0.017 0.000 1.346 59 c CA 0.287 56.624 56.329 0.013 0.000 1.739 59 c CB -0.593 41.933 42.510 0.027 0.000 2.119 59 c HN 0.726 nan 8.230 nan 0.000 0.501 60 N N 0.000 118.715 118.700 0.025 0.000 1.763 60 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 60 N CA 0.000 53.063 53.050 0.022 0.000 0.885 60 N CB 0.000 38.494 38.487 0.012 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667