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 1cdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLIPIA YKTcPEGKNL cYKMMLASKK MVPVKRGcIN VcPKNSALVK DATA SEQUENCE YVccSTDRcN 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 0.000 176.897 176.870 0.045 0.000 1.165 1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1 L CB 0.000 42.078 42.059 0.032 0.000 0.961 2 K N 3.551 123.968 120.400 0.028 0.000 2.235 2 K HA 0.593 4.911 4.320 -0.004 0.000 0.266 2 K C -1.129 175.498 176.600 0.045 0.000 0.980 2 K CA -0.505 55.814 56.287 0.053 0.000 0.849 2 K CB 2.125 34.583 32.500 -0.071 0.000 1.098 2 K HN 0.468 nan 8.250 nan 0.000 0.445 3 c N 2.017 120.680 118.600 0.104 0.000 2.563 3 c HA 0.326 4.894 4.570 -0.004 0.000 0.314 3 c C 0.504 174.657 174.090 0.105 0.000 1.199 3 c CA -1.010 55.361 56.329 0.070 0.000 1.564 3 c CB 0.893 43.432 42.510 0.049 0.000 2.173 3 c HN 0.852 nan 8.230 nan 0.000 0.485 4 N N 1.139 119.874 118.700 0.058 0.000 2.415 4 N HA 0.195 4.933 4.740 -0.004 0.000 0.248 4 N C -0.112 175.399 175.510 0.001 0.000 1.271 4 N CA 0.037 53.123 53.050 0.061 0.000 0.913 4 N CB 0.737 39.236 38.487 0.022 0.000 1.129 4 N HN 0.553 nan 8.380 nan 0.000 0.444 5 K N 0.789 121.190 120.400 0.002 0.000 2.240 5 K HA 0.175 4.493 4.320 -0.004 0.000 0.237 5 K C 0.959 177.533 176.600 -0.044 0.000 1.027 5 K CA -0.776 55.493 56.287 -0.031 0.000 0.937 5 K CB 0.661 33.145 32.500 -0.028 0.000 1.171 5 K HN 0.252 nan 8.250 nan 0.000 0.479 6 L N 1.220 122.415 121.223 -0.046 0.000 1.997 6 L HA -0.117 4.221 4.340 -0.004 0.000 0.216 6 L C 0.353 177.204 176.870 -0.031 0.000 1.074 6 L CA 1.931 56.745 54.840 -0.043 0.000 0.763 6 L CB -0.174 41.867 42.059 -0.030 0.000 0.890 6 L HN 0.435 nan 8.230 nan 0.000 0.434 7 I N 0.549 121.106 120.570 -0.022 0.000 2.291 7 I HA 0.188 4.356 4.170 -0.004 0.000 0.290 7 I C -1.570 174.543 176.117 -0.007 0.000 1.050 7 I CA -1.569 59.723 61.300 -0.014 0.000 1.245 7 I CB 0.935 38.928 38.000 -0.012 0.000 1.405 7 I HN 0.059 nan 8.210 nan 0.000 0.478 8 P HA -0.132 nan 4.420 nan 0.000 0.231 8 P C 1.352 178.674 177.300 0.036 0.000 1.158 8 P CA 0.820 63.929 63.100 0.014 0.000 0.763 8 P CB -0.200 31.503 31.700 0.005 0.000 0.805 9 I N -3.351 117.236 120.570 0.027 0.000 2.756 9 I HA 0.029 4.196 4.170 -0.004 0.000 0.262 9 I C 1.055 177.209 176.117 0.062 0.000 1.225 9 I CA 0.083 61.407 61.300 0.039 0.000 1.472 9 I CB -1.530 36.483 38.000 0.021 0.000 1.094 9 I HN -0.171 nan 8.210 nan 0.000 0.454 10 A N 0.288 123.134 122.820 0.043 0.000 2.330 10 A HA 0.824 5.141 4.320 -0.004 0.000 0.329 10 A C -0.892 176.736 177.584 0.073 0.000 1.135 10 A CA -0.492 51.547 52.037 0.003 0.000 0.817 10 A CB 0.883 19.847 19.000 -0.059 0.000 1.269 10 A HN 0.409 nan 8.150 nan 0.000 0.469 11 Y N -0.245 120.046 120.300 -0.015 0.000 2.609 11 Y HA 0.763 5.310 4.550 -0.005 0.000 0.336 11 Y C -0.864 175.030 175.900 -0.009 0.000 1.129 11 Y CA -1.201 56.890 58.100 -0.016 0.000 1.040 11 Y CB 1.462 39.914 38.460 -0.013 0.000 1.310 11 Y HN 0.735 nan 8.280 nan 0.000 0.460 12 K N 1.196 121.664 120.400 0.113 0.000 2.435 12 K HA 0.553 4.871 4.320 -0.004 0.000 0.251 12 K C -1.257 175.450 176.600 0.178 0.000 0.954 12 K CA -0.325 55.990 56.287 0.047 0.000 0.820 12 K CB 2.272 34.772 32.500 0.000 0.000 1.292 12 K HN 1.036 nan 8.250 nan 0.000 0.436 13 T N -0.327 114.306 114.554 0.132 0.000 2.909 13 T HA 0.442 4.789 4.350 -0.004 0.000 0.289 13 T C 0.105 174.851 174.700 0.077 0.000 1.005 13 T CA -0.447 61.726 62.100 0.121 0.000 1.084 13 T CB 0.159 69.093 68.868 0.110 0.000 0.975 13 T HN 0.615 nan 8.240 nan 0.000 0.509 14 c N 5.363 124.004 118.600 0.068 0.000 2.365 14 c HA 0.704 5.271 4.570 -0.004 0.000 0.349 14 c C -1.381 172.735 174.090 0.044 0.000 1.191 14 c CA -1.163 55.201 56.329 0.057 0.000 2.114 14 c CB 0.454 43.001 42.510 0.062 0.000 2.367 14 c HN 0.862 nan 8.230 nan 0.000 0.530 15 P HA 0.239 nan 4.420 nan 0.000 0.288 15 P C -0.737 176.578 177.300 0.025 0.000 1.291 15 P CA -0.145 62.972 63.100 0.028 0.000 0.766 15 P CB 0.468 32.183 31.700 0.025 0.000 1.242 16 E N -1.501 118.710 120.200 0.019 0.000 2.216 16 E HA 0.445 4.792 4.350 -0.004 0.000 0.279 16 E C 0.578 177.185 176.600 0.012 0.000 0.997 16 E CA -0.026 56.383 56.400 0.015 0.000 0.817 16 E CB 0.626 30.333 29.700 0.012 0.000 1.096 16 E HN 0.780 nan 8.360 nan 0.000 0.393 17 G N 3.013 111.820 108.800 0.010 0.000 2.213 17 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.226 17 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.226 17 G C 0.162 175.066 174.900 0.006 0.000 0.992 17 G CA -0.371 44.732 45.100 0.005 0.000 0.632 17 G HN 0.376 nan 8.290 nan 0.000 0.511 18 K N 0.849 121.259 120.400 0.017 0.000 2.526 18 K HA 0.364 4.681 4.320 -0.004 0.000 0.214 18 K C 0.392 177.013 176.600 0.036 0.000 1.088 18 K CA -0.437 55.867 56.287 0.028 0.000 1.058 18 K CB 0.152 32.677 32.500 0.042 0.000 1.653 18 K HN 0.353 nan 8.250 nan 0.000 0.521 19 N N 1.056 119.773 118.700 0.028 0.000 2.336 19 N HA 0.061 4.799 4.740 -0.004 0.000 0.189 19 N C 0.117 175.650 175.510 0.038 0.000 1.113 19 N CA 0.060 53.127 53.050 0.029 0.000 0.858 19 N CB 0.338 38.836 38.487 0.017 0.000 0.970 19 N HN 0.399 nan 8.380 nan 0.000 0.471 20 L N -3.181 118.076 121.223 0.055 0.000 2.376 20 L HA 0.706 5.044 4.340 -0.004 0.000 0.258 20 L C -1.028 175.916 176.870 0.124 0.000 1.013 20 L CA -0.992 53.891 54.840 0.072 0.000 0.822 20 L CB 1.413 43.505 42.059 0.054 0.000 1.388 20 L HN -0.207 nan 8.230 nan 0.000 0.413 21 c N 1.162 119.836 118.600 0.124 0.000 2.351 21 c HA 0.862 5.429 4.570 -0.004 0.000 0.359 21 c C -0.523 173.703 174.090 0.227 0.000 1.193 21 c CA -0.211 56.199 56.329 0.135 0.000 2.270 21 c CB 0.790 43.334 42.510 0.057 0.000 2.369 21 c HN 0.870 nan 8.230 nan 0.000 0.553 22 Y N -0.450 119.887 120.300 0.061 0.000 2.604 22 Y HA 0.617 5.166 4.550 -0.002 0.000 0.331 22 Y C -1.118 174.836 175.900 0.090 0.000 1.158 22 Y CA -1.090 57.064 58.100 0.091 0.000 1.056 22 Y CB 0.970 39.508 38.460 0.129 0.000 1.330 22 Y HN 0.634 nan 8.280 nan 0.000 0.457 23 K N 4.805 125.253 120.400 0.079 0.000 2.345 23 K HA 0.587 4.904 4.320 -0.004 0.000 0.255 23 K C -1.700 174.965 176.600 0.108 0.000 0.934 23 K CA -0.995 55.276 56.287 -0.026 0.000 0.801 23 K CB 1.767 34.257 32.500 -0.016 0.000 1.137 23 K HN 1.008 nan 8.250 nan 0.000 0.424 24 M N 6.828 126.434 119.600 0.011 0.000 2.072 24 M HA 0.340 4.818 4.480 -0.004 0.000 0.331 24 M C -1.786 174.405 176.300 -0.181 0.000 1.004 24 M CA -0.494 54.693 55.300 -0.187 0.000 0.952 24 M CB 0.825 33.368 32.600 -0.095 0.000 1.511 24 M HN 0.669 nan 8.290 nan 0.000 0.422 25 M N 4.307 123.783 119.600 -0.206 0.000 2.535 25 M HA 0.488 4.965 4.480 -0.004 0.000 0.314 25 M C -1.011 175.216 176.300 -0.123 0.000 1.153 25 M CA -0.784 54.441 55.300 -0.125 0.000 0.924 25 M CB 2.223 34.778 32.600 -0.075 0.000 1.710 25 M HN 0.520 nan 8.290 nan 0.000 0.451 26 L N 2.022 123.197 121.223 -0.080 0.000 2.319 26 L HA 0.385 4.723 4.340 -0.004 0.000 0.280 26 L C 0.885 177.731 176.870 -0.041 0.000 1.099 26 L CA 0.209 55.014 54.840 -0.057 0.000 0.828 26 L CB 1.561 43.595 42.059 -0.042 0.000 1.150 26 L HN 1.080 nan 8.230 nan 0.000 0.442 27 A N 3.327 126.127 122.820 -0.033 0.000 2.119 27 A HA -0.032 4.286 4.320 -0.004 0.000 0.217 27 A C 1.214 178.790 177.584 -0.015 0.000 1.153 27 A CA 0.303 52.328 52.037 -0.020 0.000 0.692 27 A CB -0.170 18.822 19.000 -0.013 0.000 0.799 27 A HN 0.736 nan 8.150 nan 0.000 0.458 28 S N 1.318 117.008 115.700 -0.015 0.000 2.711 28 S HA 0.197 4.665 4.470 -0.004 0.000 0.335 28 S C 1.084 175.678 174.600 -0.011 0.000 1.175 28 S CA 0.715 58.908 58.200 -0.011 0.000 1.372 28 S CB -0.314 62.879 63.200 -0.011 0.000 1.337 28 S HN 0.753 nan 8.310 nan 0.000 0.572 29 K N 2.822 123.217 120.400 -0.009 0.000 8.476 29 K HA -0.380 3.937 4.320 -0.004 0.000 0.488 29 K C 0.840 177.435 176.600 -0.008 0.000 0.381 29 K CA 2.463 58.745 56.287 -0.007 0.000 1.931 29 K CB -1.254 31.242 32.500 -0.006 0.000 0.770 29 K HN 0.441 nan 8.250 nan 0.000 0.953 30 K N 0.076 120.471 120.400 -0.010 0.000 2.361 30 K HA 0.297 4.614 4.320 -0.004 0.000 0.194 30 K C -0.604 175.989 176.600 -0.012 0.000 1.032 30 K CA 0.605 56.887 56.287 -0.009 0.000 1.048 30 K CB 0.464 32.958 32.500 -0.009 0.000 0.842 30 K HN 0.305 nan 8.250 nan 0.000 0.526 31 M N 0.636 120.227 119.600 -0.015 0.000 4.041 31 M HA -0.141 4.337 4.480 -0.004 0.000 0.157 31 M C -1.507 174.779 176.300 -0.022 0.000 1.531 31 M CA 0.302 55.590 55.300 -0.020 0.000 1.095 31 M CB -1.695 30.896 32.600 -0.015 0.000 1.346 31 M HN -0.073 nan 8.290 nan 0.000 0.198 32 V N 6.657 126.553 119.914 -0.030 0.000 2.668 32 V HA 0.808 4.925 4.120 -0.004 0.000 0.304 32 V C -2.228 173.842 176.094 -0.040 0.000 1.071 32 V CA -1.502 60.780 62.300 -0.030 0.000 0.894 32 V CB 2.950 34.759 31.823 -0.024 0.000 1.008 32 V HN 0.628 nan 8.190 nan 0.000 0.425 33 P HA 0.248 nan 4.420 nan 0.000 0.271 33 P C 0.054 177.329 177.300 -0.042 0.000 1.220 33 P CA 0.257 63.328 63.100 -0.049 0.000 0.768 33 P CB 1.456 33.127 31.700 -0.048 0.000 0.848 34 V N 2.964 122.850 119.914 -0.046 0.000 3.548 34 V HA 0.213 4.330 4.120 -0.004 0.000 0.279 34 V C 0.464 176.552 176.094 -0.011 0.000 1.446 34 V CA 0.902 63.185 62.300 -0.028 0.000 1.023 34 V CB -0.028 31.775 31.823 -0.033 0.000 0.820 34 V HN 0.508 nan 8.190 nan 0.000 0.438 35 K N 0.158 120.549 120.400 -0.015 0.000 2.568 35 K HA 0.653 4.971 4.320 -0.004 0.000 0.273 35 K C -1.281 175.245 176.600 -0.123 0.000 0.951 35 K CA -0.680 55.611 56.287 0.006 0.000 0.854 35 K CB 3.195 35.785 32.500 0.149 0.000 1.424 35 K HN -0.019 nan 8.250 nan 0.000 0.427 36 R N 0.085 120.442 120.500 -0.238 0.000 2.535 36 R HA 0.603 4.941 4.340 -0.004 0.000 0.274 36 R C -0.811 175.197 176.300 -0.486 0.000 1.090 36 R CA -0.537 55.281 56.100 -0.469 0.000 0.930 36 R CB 2.168 32.326 30.300 -0.236 0.000 1.223 36 R HN 0.868 nan 8.270 nan 0.000 0.441 37 G N 0.787 109.122 108.800 -0.774 0.000 2.450 37 G HA2 0.331 4.289 3.960 -0.004 0.000 0.273 37 G HA3 0.331 4.289 3.960 -0.004 0.000 0.273 37 G C -1.409 173.520 174.900 0.048 0.000 1.221 37 G CA -0.441 44.534 45.100 -0.208 0.000 0.900 37 G HN 0.609 nan 8.290 nan 0.000 0.483 38 c N -0.230 118.527 118.600 0.262 0.000 2.435 38 c HA 0.941 5.509 4.570 -0.004 0.000 0.333 38 c C 0.053 174.314 174.090 0.285 0.000 1.202 38 c CA -0.267 56.205 56.329 0.237 0.000 1.830 38 c CB 0.439 43.028 42.510 0.131 0.000 2.326 38 c HN 0.774 nan 8.230 nan 0.000 0.507 39 I N 0.960 121.633 120.570 0.172 0.000 3.021 39 I HA 0.268 4.436 4.170 -0.004 0.000 0.305 39 I C 0.129 176.247 176.117 0.001 0.000 1.434 39 I CA -0.344 60.972 61.300 0.027 0.000 0.969 39 I CB 1.779 39.674 38.000 -0.175 0.000 1.328 39 I HN 0.643 nan 8.210 nan 0.000 0.486 40 N N 1.726 120.400 118.700 -0.044 0.000 2.054 40 N HA -0.014 4.723 4.740 -0.004 0.000 0.193 40 N C -0.078 175.401 175.510 -0.051 0.000 1.066 40 N CA 2.150 55.174 53.050 -0.043 0.000 0.853 40 N CB 0.111 38.564 38.487 -0.057 0.000 1.048 40 N HN 0.419 nan 8.380 nan 0.000 0.431 41 V N -1.750 118.110 119.914 -0.090 0.000 2.960 41 V HA 0.463 4.581 4.120 -0.004 0.000 0.315 41 V C -0.203 175.804 176.094 -0.144 0.000 1.087 41 V CA -1.239 61.004 62.300 -0.094 0.000 0.982 41 V CB 1.526 33.296 31.823 -0.089 0.000 1.039 41 V HN 0.259 nan 8.190 nan 0.000 0.437 42 c N 5.518 124.049 118.600 -0.115 0.000 2.464 42 c HA 0.647 5.215 4.570 -0.004 0.000 0.370 42 c C -1.924 172.036 174.090 -0.216 0.000 1.267 42 c CA -0.966 55.283 56.329 -0.134 0.000 1.781 42 c CB -0.286 42.197 42.510 -0.044 0.000 2.431 42 c HN 0.936 nan 8.230 nan 0.000 0.556 43 P HA 0.155 nan 4.420 nan 0.000 0.271 43 P C -0.497 176.592 177.300 -0.352 0.000 1.216 43 P CA -0.066 62.694 63.100 -0.567 0.000 0.771 43 P CB 0.443 31.406 31.700 -1.227 0.000 0.864 44 K N 3.091 123.376 120.400 -0.191 0.000 2.326 44 K HA 0.112 4.429 4.320 -0.004 0.000 0.275 44 K C -0.026 176.609 176.600 0.058 0.000 1.018 44 K CA -0.086 56.175 56.287 -0.044 0.000 0.962 44 K CB 0.206 32.685 32.500 -0.036 0.000 0.953 44 K HN 0.498 nan 8.250 nan 0.000 0.475 45 N N 1.429 120.200 118.700 0.118 0.000 2.497 45 N HA -0.042 4.695 4.740 -0.004 0.000 0.268 45 N C -0.103 175.468 175.510 0.102 0.000 1.171 45 N CA -0.089 53.057 53.050 0.160 0.000 0.948 45 N CB 0.934 39.492 38.487 0.118 0.000 1.069 45 N HN 0.475 nan 8.380 nan 0.000 0.460 46 S N 1.748 117.516 115.700 0.113 0.000 2.707 46 S HA 0.430 4.897 4.470 -0.004 0.000 0.276 46 S C 1.246 175.873 174.600 0.044 0.000 1.179 46 S CA -0.252 57.990 58.200 0.070 0.000 0.992 46 S CB 1.409 64.653 63.200 0.074 0.000 1.030 46 S HN 0.587 nan 8.310 nan 0.000 0.554 47 A N 0.867 123.705 122.820 0.030 0.000 1.877 47 A HA 0.049 4.366 4.320 -0.004 0.000 0.216 47 A C 1.896 179.487 177.584 0.012 0.000 1.186 47 A CA 1.446 53.495 52.037 0.019 0.000 0.620 47 A CB -0.878 18.131 19.000 0.015 0.000 0.822 47 A HN 0.688 nan 8.150 nan 0.000 0.443 48 L N -1.631 119.598 121.223 0.009 0.000 2.513 48 L HA 0.221 4.558 4.340 -0.004 0.000 0.222 48 L C 0.530 177.388 176.870 -0.020 0.000 1.096 48 L CA 0.777 55.615 54.840 -0.004 0.000 0.857 48 L CB 0.940 42.997 42.059 -0.002 0.000 1.026 48 L HN 0.249 nan 8.230 nan 0.000 0.469 49 V N 0.282 120.187 119.914 -0.015 0.000 2.482 49 V HA 0.514 4.632 4.120 -0.004 0.000 0.295 49 V C -0.793 175.263 176.094 -0.064 0.000 1.026 49 V CA -0.661 61.593 62.300 -0.077 0.000 0.856 49 V CB 1.240 33.007 31.823 -0.094 0.000 1.001 49 V HN -0.029 nan 8.190 nan 0.000 0.424 50 K N 5.422 125.748 120.400 -0.123 0.000 2.139 50 K HA 0.631 4.949 4.320 -0.004 0.000 0.243 50 K C -1.522 174.965 176.600 -0.188 0.000 0.983 50 K CA -0.403 55.859 56.287 -0.041 0.000 0.890 50 K CB 1.936 34.430 32.500 -0.010 0.000 1.090 50 K HN 0.761 nan 8.250 nan 0.000 0.445 51 Y N -1.110 119.220 120.300 0.050 0.000 2.470 51 Y HA 0.361 4.911 4.550 -0.001 0.000 0.341 51 Y C -0.629 175.313 175.900 0.070 0.000 1.021 51 Y CA -1.174 56.975 58.100 0.082 0.000 1.025 51 Y CB 2.370 40.873 38.460 0.071 0.000 1.266 51 Y HN 0.266 nan 8.280 nan 0.000 0.448 52 V N 2.542 122.599 119.914 0.239 0.000 2.531 52 V HA 0.785 4.903 4.120 -0.004 0.000 0.301 52 V C -1.134 175.064 176.094 0.173 0.000 1.034 52 V CA -0.590 61.800 62.300 0.151 0.000 0.865 52 V CB 0.756 32.632 31.823 0.089 0.000 0.995 52 V HN 0.923 nan 8.190 nan 0.000 0.424 53 c N 5.873 124.554 118.600 0.135 0.000 2.529 53 c HA 0.978 5.546 4.570 -0.004 0.000 0.329 53 c C 0.375 174.514 174.090 0.082 0.000 1.194 53 c CA -0.410 55.997 56.329 0.131 0.000 1.779 53 c CB 0.466 43.042 42.510 0.109 0.000 2.322 53 c HN 1.315 nan 8.230 nan 0.000 0.500 54 c N 0.232 118.878 118.600 0.077 0.000 3.332 54 c HA 0.905 5.473 4.570 -0.004 0.000 0.329 54 c C 0.248 174.364 174.090 0.044 0.000 1.434 54 c CA -0.410 55.948 56.329 0.048 0.000 1.314 54 c CB 1.061 43.593 42.510 0.037 0.000 1.664 54 c HN 0.941 nan 8.230 nan 0.000 0.457 55 S N -1.382 114.336 115.700 0.029 0.000 3.073 55 S HA 0.338 4.806 4.470 -0.004 0.000 0.252 55 S C -0.236 174.372 174.600 0.013 0.000 0.953 55 S CA -0.112 58.103 58.200 0.025 0.000 1.105 55 S CB -0.231 62.983 63.200 0.024 0.000 1.070 55 S HN 0.945 nan 8.310 nan 0.000 0.574 56 T N 2.970 117.529 114.554 0.007 0.000 2.824 56 T HA 0.385 4.733 4.350 -0.004 0.000 0.280 56 T C -0.717 173.973 174.700 -0.016 0.000 0.995 56 T CA -0.477 61.620 62.100 -0.006 0.000 1.009 56 T CB 0.979 69.842 68.868 -0.008 0.000 0.955 56 T HN 0.167 nan 8.240 nan 0.000 0.452 57 D N 2.696 123.078 120.400 -0.031 0.000 2.658 57 D HA -0.058 4.579 4.640 -0.004 0.000 0.230 57 D C 0.774 177.035 176.300 -0.065 0.000 1.118 57 D CA 0.726 54.692 54.000 -0.058 0.000 0.848 57 D CB 0.236 40.977 40.800 -0.098 0.000 1.160 57 D HN 0.524 nan 8.370 nan 0.000 0.497 58 R N 0.985 121.449 120.500 -0.060 0.000 3.405 58 R HA -0.233 4.105 4.340 -0.004 0.000 0.258 58 R C 1.256 177.539 176.300 -0.027 0.000 1.030 58 R CA 0.691 56.764 56.100 -0.045 0.000 0.691 58 R CB -2.658 27.590 30.300 -0.086 0.000 1.093 58 R HN 0.673 nan 8.270 nan 0.000 0.448 59 c N -1.131 117.459 118.600 -0.016 0.000 2.514 59 c HA 0.053 4.621 4.570 -0.004 0.000 0.271 59 c C 1.457 175.544 174.090 -0.005 0.000 1.399 59 c CA -0.052 56.272 56.329 -0.008 0.000 1.765 59 c CB -0.809 41.702 42.510 0.001 0.000 1.893 59 c HN 0.614 nan 8.230 nan 0.000 0.531 60 N N 0.000 118.694 118.700 -0.010 0.000 1.763 60 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 60 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 60 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667