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 1h0j_1_A 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 0.000 176.916 176.870 0.076 0.000 1.165 1 L CA 0.000 54.872 54.840 0.053 0.000 0.813 1 L CB 0.000 42.089 42.059 0.050 0.000 0.961 2 K N 3.957 124.405 120.400 0.081 0.000 2.182 2 K HA 0.835 5.155 4.320 0.001 0.000 0.262 2 K C -1.364 175.300 176.600 0.107 0.000 0.957 2 K CA -0.621 55.748 56.287 0.137 0.000 0.842 2 K CB 1.775 34.361 32.500 0.143 0.000 1.099 2 K HN 0.565 nan 8.250 nan 0.000 0.438 3 c N 1.709 120.396 118.600 0.145 0.000 2.712 3 c HA 0.389 4.960 4.570 0.001 0.000 0.308 3 c C -0.191 173.980 174.090 0.135 0.000 1.201 3 c CA -1.286 55.103 56.329 0.100 0.000 1.554 3 c CB 1.224 43.781 42.510 0.078 0.000 2.117 3 c HN 0.796 nan 8.230 nan 0.000 0.480 4 N N 1.617 120.366 118.700 0.082 0.000 2.503 4 N HA 0.281 5.022 4.740 0.001 0.000 0.267 4 N C -0.089 175.460 175.510 0.064 0.000 1.214 4 N CA 0.067 53.177 53.050 0.100 0.000 0.959 4 N CB 0.764 39.273 38.487 0.038 0.000 1.142 4 N HN 0.591 nan 8.380 nan 0.000 0.455 5 K N 0.594 121.059 120.400 0.109 0.000 2.209 5 K HA 0.179 4.499 4.320 0.001 0.000 0.238 5 K C 1.321 177.957 176.600 0.059 0.000 1.028 5 K CA -0.836 55.498 56.287 0.078 0.000 0.935 5 K CB 0.601 33.176 32.500 0.126 0.000 1.162 5 K HN 0.152 nan 8.250 nan 0.000 0.485 6 L N 1.118 122.369 121.223 0.046 0.000 2.064 6 L HA -0.155 4.185 4.340 0.001 0.000 0.216 6 L C 0.325 177.234 176.870 0.065 0.000 1.077 6 L CA 1.815 56.679 54.840 0.039 0.000 0.766 6 L CB -0.010 42.076 42.059 0.045 0.000 0.890 6 L HN 0.269 nan 8.230 nan 0.000 0.435 7 V N 0.992 120.987 119.914 0.136 0.000 2.304 7 V HA 0.189 4.309 4.120 0.001 0.000 0.269 7 V C -1.290 174.861 176.094 0.095 0.000 1.036 7 V CA -1.023 61.363 62.300 0.143 0.000 0.840 7 V CB 0.654 32.662 31.823 0.309 0.000 1.036 7 V HN 0.153 nan 8.190 nan 0.000 0.466 8 P HA -0.228 nan 4.420 nan 0.000 0.218 8 P C 1.764 179.017 177.300 -0.078 0.000 1.147 8 P CA 0.990 64.076 63.100 -0.022 0.000 0.827 8 P CB 0.220 31.891 31.700 -0.048 0.000 0.778 9 L N -2.499 118.588 121.223 -0.228 0.000 2.265 9 L HA -0.005 4.335 4.340 0.001 0.000 0.215 9 L C 0.473 177.046 176.870 -0.495 0.000 1.117 9 L CA 1.446 56.011 54.840 -0.458 0.000 0.782 9 L CB -0.664 40.932 42.059 -0.771 0.000 0.914 9 L HN -0.236 nan 8.230 nan 0.000 0.441 10 F N -1.185 118.827 119.950 0.103 0.000 2.492 10 F HA 0.553 5.080 4.527 0.001 0.000 0.327 10 F C 0.025 175.940 175.800 0.191 0.000 1.079 10 F CA -0.977 57.094 58.000 0.119 0.000 0.967 10 F CB 1.075 40.093 39.000 0.029 0.000 1.169 10 F HN -0.019 nan 8.300 nan 0.000 0.472 11 Y N -0.519 119.887 120.300 0.175 0.000 2.728 11 Y HA 0.825 5.375 4.550 0.001 0.000 0.330 11 Y C -1.664 174.281 175.900 0.076 0.000 1.234 11 Y CA -2.172 55.982 58.100 0.090 0.000 1.070 11 Y CB 1.557 40.045 38.460 0.046 0.000 1.300 11 Y HN 0.604 nan 8.280 nan 0.000 0.467 12 K N -0.652 119.790 120.400 0.069 0.000 2.597 12 K HA 0.572 4.892 4.320 0.001 0.000 0.282 12 K C -1.764 174.899 176.600 0.104 0.000 0.975 12 K CA -0.902 55.363 56.287 -0.036 0.000 0.867 12 K CB 1.814 34.298 32.500 -0.027 0.000 1.465 12 K HN 0.650 nan 8.250 nan 0.000 0.417 13 T N 1.566 116.158 114.554 0.064 0.000 2.832 13 T HA 0.208 4.558 4.350 0.001 0.000 0.296 13 T C 0.064 174.801 174.700 0.061 0.000 0.968 13 T CA -0.383 61.769 62.100 0.086 0.000 1.107 13 T CB 0.171 69.079 68.868 0.066 0.000 0.916 13 T HN 0.544 nan 8.240 nan 0.000 0.517 14 c N 6.521 125.162 118.600 0.068 0.000 2.644 14 c HA 0.329 4.899 4.570 0.001 0.000 0.417 14 c C -0.772 173.344 174.090 0.044 0.000 1.304 14 c CA -1.117 55.248 56.329 0.059 0.000 2.035 14 c CB -0.546 42.003 42.510 0.065 0.000 2.673 14 c HN 0.719 nan 8.230 nan 0.000 0.602 15 P HA 0.320 nan 4.420 nan 0.000 0.277 15 P C -0.812 176.504 177.300 0.026 0.000 1.271 15 P CA -0.199 62.918 63.100 0.028 0.000 0.795 15 P CB 0.555 32.269 31.700 0.024 0.000 1.101 16 A N -0.355 122.477 122.820 0.020 0.000 2.492 16 A HA 0.447 4.767 4.320 0.001 0.000 0.254 16 A C 1.287 178.880 177.584 0.015 0.000 1.091 16 A CA 0.758 52.805 52.037 0.017 0.000 0.768 16 A CB -1.423 17.584 19.000 0.013 0.000 1.028 16 A HN 0.899 nan 8.150 nan 0.000 0.498 17 G N 1.960 110.769 108.800 0.015 0.000 2.253 17 G HA2 -0.173 3.787 3.960 0.001 0.000 0.209 17 G HA3 -0.173 3.787 3.960 0.001 0.000 0.209 17 G C 0.146 175.054 174.900 0.014 0.000 0.997 17 G CA 0.226 45.332 45.100 0.011 0.000 0.640 17 G HN 0.768 nan 8.290 nan 0.000 0.496 18 K N 1.507 121.922 120.400 0.024 0.000 2.478 18 K HA 0.340 4.660 4.320 0.001 0.000 0.236 18 K C 0.065 176.691 176.600 0.043 0.000 1.021 18 K CA -0.418 55.889 56.287 0.034 0.000 1.010 18 K CB 0.643 33.171 32.500 0.048 0.000 1.331 18 K HN 0.296 nan 8.250 nan 0.000 0.470 19 N N 3.855 122.577 118.700 0.036 0.000 2.376 19 N HA 0.106 4.846 4.740 0.001 0.000 0.249 19 N C -0.576 174.963 175.510 0.048 0.000 1.140 19 N CA -0.183 52.891 53.050 0.039 0.000 0.870 19 N CB 0.259 38.762 38.487 0.028 0.000 1.124 19 N HN 0.360 nan 8.380 nan 0.000 0.505 20 L N -0.353 120.910 121.223 0.066 0.000 2.445 20 L HA 0.475 4.815 4.340 0.001 0.000 0.262 20 L C -0.849 176.102 176.870 0.135 0.000 0.974 20 L CA -0.940 53.951 54.840 0.086 0.000 0.822 20 L CB 2.421 44.524 42.059 0.074 0.000 1.339 20 L HN -0.040 nan 8.230 nan 0.000 0.409 21 c N 1.381 120.062 118.600 0.135 0.000 2.364 21 c HA 0.743 5.313 4.570 0.001 0.000 0.356 21 c C -0.455 173.776 174.090 0.236 0.000 1.201 21 c CA -0.585 55.834 56.329 0.150 0.000 2.227 21 c CB 0.741 43.300 42.510 0.081 0.000 2.387 21 c HN 0.709 nan 8.230 nan 0.000 0.546 22 Y N -0.379 119.978 120.300 0.096 0.000 2.597 22 Y HA 0.747 5.297 4.550 0.000 0.000 0.340 22 Y C -0.982 175.012 175.900 0.157 0.000 1.097 22 Y CA -1.175 57.007 58.100 0.137 0.000 1.037 22 Y CB 1.229 39.780 38.460 0.152 0.000 1.305 22 Y HN 0.625 nan 8.280 nan 0.000 0.463 23 K N 3.958 124.481 120.400 0.205 0.000 2.535 23 K HA 0.505 4.825 4.320 0.001 0.000 0.250 23 K C -1.903 174.899 176.600 0.336 0.000 0.948 23 K CA -0.875 55.482 56.287 0.117 0.000 0.796 23 K CB 2.012 34.583 32.500 0.119 0.000 1.216 23 K HN 1.005 nan 8.250 nan 0.000 0.432 24 M N 6.073 125.818 119.600 0.241 0.000 2.336 24 M HA 0.557 5.038 4.480 0.001 0.000 0.342 24 M C -1.656 174.686 176.300 0.070 0.000 1.128 24 M CA -0.579 54.707 55.300 -0.024 0.000 1.016 24 M CB 0.722 33.327 32.600 0.008 0.000 1.665 24 M HN 0.652 nan 8.290 nan 0.000 0.445 25 F N 2.479 122.299 119.950 -0.217 0.000 2.713 25 F HA 0.544 5.071 4.527 0.001 0.000 0.311 25 F C -1.727 173.996 175.800 -0.129 0.000 1.141 25 F CA -1.336 56.588 58.000 -0.126 0.000 0.939 25 F CB 1.221 40.175 39.000 -0.076 0.000 1.325 25 F HN 0.474 nan 8.300 nan 0.000 0.453 26 M N 3.037 122.671 119.600 0.057 0.000 2.216 26 M HA 0.242 4.722 4.480 0.001 0.000 0.356 26 M C 0.910 177.279 176.300 0.114 0.000 1.205 26 M CA -0.351 54.936 55.300 -0.022 0.000 1.122 26 M CB 1.901 34.510 32.600 0.014 0.000 1.571 26 M HN 0.960 nan 8.290 nan 0.000 0.464 27 V N 5.404 125.322 119.914 0.007 0.000 2.439 27 V HA -0.270 3.850 4.120 0.001 0.000 0.253 27 V C 1.764 177.940 176.094 0.137 0.000 1.074 27 V CA 2.793 65.158 62.300 0.108 0.000 1.076 27 V CB -0.356 31.482 31.823 0.025 0.000 0.664 27 V HN 0.969 nan 8.190 nan 0.000 0.461 28 A N -0.770 122.101 122.820 0.085 0.000 2.208 28 A HA 0.116 4.436 4.320 0.001 0.000 0.209 28 A C 1.393 179.014 177.584 0.063 0.000 1.161 28 A CA 1.112 53.186 52.037 0.062 0.000 0.782 28 A CB -0.313 18.708 19.000 0.036 0.000 0.816 28 A HN 0.775 nan 8.150 nan 0.000 0.477 29 T N -3.491 111.121 114.554 0.096 0.000 3.658 29 T HA 0.342 4.692 4.350 0.001 0.000 0.245 29 T C -1.835 172.914 174.700 0.081 0.000 1.292 29 T CA -0.876 61.265 62.100 0.068 0.000 1.598 29 T CB 1.083 69.984 68.868 0.055 0.000 0.861 29 T HN 0.118 nan 8.240 nan 0.000 0.663 30 P HA -0.059 nan 4.420 nan 0.000 0.219 30 P C 0.975 178.100 177.300 -0.293 0.000 1.146 30 P CA 0.961 63.918 63.100 -0.239 0.000 0.808 30 P CB 0.271 31.812 31.700 -0.265 0.000 0.779 31 K N -0.426 119.889 120.400 -0.142 0.000 2.487 31 K HA 0.093 4.413 4.320 0.001 0.000 0.192 31 K C 0.608 177.166 176.600 -0.071 0.000 1.027 31 K CA 0.357 56.575 56.287 -0.115 0.000 1.054 31 K CB -0.266 32.189 32.500 -0.075 0.000 0.824 31 K HN 0.053 nan 8.250 nan 0.000 0.510 32 V N 3.069 122.960 119.914 -0.038 0.000 2.446 32 V HA 0.199 4.319 4.120 0.001 0.000 0.257 32 V C -2.315 173.798 176.094 0.032 0.000 1.036 32 V CA -1.779 60.520 62.300 -0.002 0.000 1.196 32 V CB -0.120 31.711 31.823 0.013 0.000 1.446 32 V HN 0.060 nan 8.190 nan 0.000 0.558 33 P HA 0.060 nan 4.420 nan 0.000 0.268 33 P C 0.789 178.129 177.300 0.067 0.000 1.208 33 P CA 0.427 63.575 63.100 0.079 0.000 0.777 33 P CB 2.006 33.722 31.700 0.028 0.000 0.875 34 V N -1.700 118.263 119.914 0.081 0.000 3.645 34 V HA 0.413 4.534 4.120 0.001 0.000 0.275 34 V C 0.600 176.734 176.094 0.067 0.000 1.356 34 V CA 0.604 62.940 62.300 0.060 0.000 1.051 34 V CB -0.568 31.285 31.823 0.050 0.000 0.828 34 V HN 0.443 nan 8.190 nan 0.000 0.441 35 K N 0.431 120.874 120.400 0.072 0.000 2.557 35 K HA 0.680 5.000 4.320 0.001 0.000 0.261 35 K C -1.399 175.138 176.600 -0.105 0.000 0.932 35 K CA -0.594 55.732 56.287 0.065 0.000 0.829 35 K CB 2.796 35.434 32.500 0.229 0.000 1.358 35 K HN 0.236 nan 8.250 nan 0.000 0.430 36 R N 0.867 121.222 120.500 -0.241 0.000 2.584 36 R HA 0.673 5.013 4.340 0.001 0.000 0.276 36 R C -0.832 175.196 176.300 -0.453 0.000 1.046 36 R CA -0.847 54.981 56.100 -0.453 0.000 0.906 36 R CB 2.248 32.440 30.300 -0.181 0.000 1.215 36 R HN 0.863 nan 8.270 nan 0.000 0.449 37 G N 0.747 109.174 108.800 -0.623 0.000 2.335 37 G HA2 0.244 4.205 3.960 0.001 0.000 0.291 37 G HA3 0.244 4.205 3.960 0.001 0.000 0.291 37 G C -1.399 173.547 174.900 0.075 0.000 1.261 37 G CA -0.605 44.405 45.100 -0.150 0.000 0.871 37 G HN 0.605 nan 8.290 nan 0.000 0.491 38 c N -0.222 118.508 118.600 0.216 0.000 2.365 38 c HA 0.928 5.498 4.570 0.001 0.000 0.349 38 c C 0.327 174.582 174.090 0.275 0.000 1.191 38 c CA -0.144 56.319 56.329 0.223 0.000 2.114 38 c CB 0.314 42.902 42.510 0.130 0.000 2.367 38 c HN 0.754 nan 8.230 nan 0.000 0.530 39 I N 0.938 121.618 120.570 0.183 0.000 3.066 39 I HA 0.272 4.443 4.170 0.001 0.000 0.307 39 I C -0.292 175.836 176.117 0.018 0.000 1.366 39 I CA -0.348 60.984 61.300 0.053 0.000 0.972 39 I CB 2.202 40.138 38.000 -0.107 0.000 1.307 39 I HN 0.813 nan 8.210 nan 0.000 0.470 40 D N 2.732 123.116 120.400 -0.025 0.000 2.277 40 D HA 0.042 4.682 4.640 0.001 0.000 0.209 40 D C 0.241 176.519 176.300 -0.037 0.000 0.970 40 D CA 0.684 54.671 54.000 -0.020 0.000 0.874 40 D CB 0.570 41.356 40.800 -0.023 0.000 0.982 40 D HN 0.115 nan 8.370 nan 0.000 0.504 41 V N 0.520 120.388 119.914 -0.076 0.000 2.709 41 V HA 0.340 4.460 4.120 0.001 0.000 0.308 41 V C -0.874 175.136 176.094 -0.140 0.000 1.062 41 V CA -1.316 60.931 62.300 -0.088 0.000 0.901 41 V CB 1.674 33.443 31.823 -0.090 0.000 1.003 41 V HN 0.368 nan 8.190 nan 0.000 0.425 42 c N 9.636 128.172 118.600 -0.107 0.000 2.663 42 c HA 0.384 4.954 4.570 0.001 0.000 0.398 42 c C -1.736 172.208 174.090 -0.243 0.000 1.356 42 c CA -0.927 55.322 56.329 -0.134 0.000 1.629 42 c CB -0.483 42.002 42.510 -0.042 0.000 2.402 42 c HN 0.861 nan 8.230 nan 0.000 0.598 43 P HA 0.068 nan 4.420 nan 0.000 0.266 43 P C -0.708 176.334 177.300 -0.431 0.000 1.193 43 P CA 0.185 62.884 63.100 -0.668 0.000 0.770 43 P CB 0.457 31.243 31.700 -1.524 0.000 0.836 44 K N 2.245 122.491 120.400 -0.256 0.000 2.379 44 K HA 0.201 4.521 4.320 0.001 0.000 0.284 44 K C -0.277 176.344 176.600 0.034 0.000 1.044 44 K CA 0.392 56.627 56.287 -0.086 0.000 0.974 44 K CB -0.136 32.328 32.500 -0.060 0.000 0.962 44 K HN 0.295 nan 8.250 nan 0.000 0.474 45 S N 2.219 117.972 115.700 0.088 0.000 2.592 45 S HA 0.382 4.852 4.470 0.001 0.000 0.271 45 S C -0.361 174.269 174.600 0.050 0.000 1.326 45 S CA -0.483 57.792 58.200 0.125 0.000 1.024 45 S CB 0.759 64.000 63.200 0.069 0.000 0.921 45 S HN 0.821 nan 8.310 nan 0.000 0.527 46 S N 1.322 117.034 115.700 0.021 0.000 2.841 46 S HA 0.504 4.974 4.470 0.001 0.000 0.318 46 S C 0.792 175.380 174.600 -0.020 0.000 1.127 46 S CA -0.843 57.358 58.200 0.002 0.000 0.883 46 S CB 0.209 63.413 63.200 0.007 0.000 1.271 46 S HN 0.414 nan 8.310 nan 0.000 0.567 47 L N 0.096 121.309 121.223 -0.015 0.000 2.013 47 L HA 0.083 4.423 4.340 0.001 0.000 0.212 47 L C 1.715 178.566 176.870 -0.031 0.000 1.073 47 L CA 1.919 56.749 54.840 -0.017 0.000 0.753 47 L CB -0.791 41.262 42.059 -0.009 0.000 0.890 47 L HN 0.779 nan 8.230 nan 0.000 0.432 48 L N -1.923 119.274 121.223 -0.042 0.000 2.609 48 L HA 0.207 4.548 4.340 0.001 0.000 0.230 48 L C -0.008 176.790 176.870 -0.121 0.000 1.087 48 L CA -0.387 54.418 54.840 -0.058 0.000 0.874 48 L CB 0.558 42.596 42.059 -0.035 0.000 1.114 48 L HN -0.161 nan 8.230 nan 0.000 0.488 49 V N 1.977 121.806 119.914 -0.141 0.000 2.328 49 V HA 0.337 4.458 4.120 0.001 0.000 0.278 49 V C -0.199 175.685 176.094 -0.348 0.000 1.021 49 V CA -0.660 61.488 62.300 -0.254 0.000 0.838 49 V CB 1.225 32.957 31.823 -0.152 0.000 0.999 49 V HN 0.059 nan 8.190 nan 0.000 0.447 50 K N 3.972 123.967 120.400 -0.675 0.000 2.208 50 K HA 0.651 4.972 4.320 0.001 0.000 0.247 50 K C -1.372 174.707 176.600 -0.867 0.000 0.953 50 K CA -0.655 55.205 56.287 -0.711 0.000 0.837 50 K CB 2.361 34.294 32.500 -0.945 0.000 1.131 50 K HN 0.510 nan 8.250 nan 0.000 0.431 51 Y N -0.428 119.738 120.300 -0.223 0.000 2.406 51 Y HA 0.302 4.852 4.550 0.000 0.000 0.340 51 Y C -0.223 175.745 175.900 0.114 0.000 0.975 51 Y CA -0.958 57.138 58.100 -0.008 0.000 1.056 51 Y CB 2.093 40.561 38.460 0.013 0.000 1.210 51 Y HN 0.096 nan 8.280 nan 0.000 0.448 52 V N 3.428 123.569 119.914 0.379 0.000 2.398 52 V HA 0.434 4.554 4.120 0.001 0.000 0.286 52 V C -0.574 175.683 176.094 0.272 0.000 1.026 52 V CA -0.607 61.877 62.300 0.306 0.000 0.868 52 V CB 0.990 32.992 31.823 0.298 0.000 0.982 52 V HN 0.883 nan 8.190 nan 0.000 0.443 53 c N 4.903 123.621 118.600 0.198 0.000 2.441 53 c HA 0.877 5.447 4.570 0.001 0.000 0.318 53 c C 0.088 174.246 174.090 0.113 0.000 1.222 53 c CA -0.946 55.484 56.329 0.168 0.000 1.474 53 c CB 0.377 42.966 42.510 0.132 0.000 2.125 53 c HN 1.130 nan 8.230 nan 0.000 0.479 54 c N 1.558 120.218 118.600 0.101 0.000 3.311 54 c HA 0.742 5.312 4.570 0.001 0.000 0.325 54 c C -0.445 173.682 174.090 0.061 0.000 1.352 54 c CA -0.833 55.537 56.329 0.069 0.000 1.308 54 c CB 1.082 43.626 42.510 0.057 0.000 1.619 54 c HN 1.012 nan 8.230 nan 0.000 0.469 55 N N -0.722 118.005 118.700 0.044 0.000 2.610 55 N HA 0.364 5.105 4.740 0.001 0.000 0.307 55 N C -0.742 174.785 175.510 0.028 0.000 1.813 55 N CA -0.227 52.847 53.050 0.040 0.000 0.901 55 N CB 0.910 39.419 38.487 0.037 0.000 1.354 55 N HN 0.704 nan 8.380 nan 0.000 0.491 56 T N -0.004 114.563 114.554 0.022 0.000 2.807 56 T HA 0.172 4.522 4.350 0.001 0.000 0.279 56 T C -0.707 173.995 174.700 0.002 0.000 0.993 56 T CA -0.578 61.527 62.100 0.009 0.000 0.970 56 T CB 1.402 70.272 68.868 0.004 0.000 0.950 56 T HN 0.137 nan 8.240 nan 0.000 0.441 57 D N 3.011 123.407 120.400 -0.006 0.000 2.772 57 D HA -0.073 4.568 4.640 0.001 0.000 0.227 57 D C 0.726 176.997 176.300 -0.048 0.000 1.114 57 D CA 0.777 54.763 54.000 -0.023 0.000 0.832 57 D CB 0.263 41.038 40.800 -0.041 0.000 1.154 57 D HN 0.548 nan 8.370 nan 0.000 0.514 58 R N 1.007 121.481 120.500 -0.042 0.000 3.405 58 R HA -0.223 4.117 4.340 0.001 0.000 0.258 58 R C 1.191 177.466 176.300 -0.041 0.000 1.030 58 R CA 0.662 56.728 56.100 -0.057 0.000 0.691 58 R CB -2.693 27.520 30.300 -0.145 0.000 1.093 58 R HN 0.672 nan 8.270 nan 0.000 0.448 59 c N -1.349 117.242 118.600 -0.015 0.000 2.594 59 c HA 0.090 4.661 4.570 0.001 0.000 0.265 59 c C 1.377 175.466 174.090 -0.001 0.000 1.351 59 c CA -0.185 56.140 56.329 -0.008 0.000 1.744 59 c CB -0.765 41.749 42.510 0.008 0.000 1.890 59 c HN 0.608 nan 8.230 nan 0.000 0.551 60 N N 0.000 118.701 118.700 0.002 0.000 1.763 60 N HA 0.000 4.740 4.740 0.001 0.000 0.220 60 N CA 0.000 53.050 53.050 0.001 0.000 0.885 60 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667