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 1kth_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETDIcKLPKD EGTcRDFILK WYYDPNTKSc ARFWYGGcGG NENKFGSQKE DATA SEQUENCE cEKVcAPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 2 T N 0.027 114.565 114.554 -0.027 0.000 2.918 2 T HA 0.156 4.509 4.350 0.006 0.000 0.302 2 T C 0.435 175.147 174.700 0.019 0.000 1.045 2 T CA 0.511 62.612 62.100 0.001 0.000 1.114 2 T CB 0.005 68.879 68.868 0.009 0.000 0.965 2 T HN 0.309 nan 8.240 nan 0.000 0.540 3 D N 3.072 123.488 120.400 0.028 0.000 2.310 3 D HA -0.058 4.585 4.640 0.006 0.000 0.212 3 D C 1.993 178.325 176.300 0.053 0.000 0.965 3 D CA 0.492 54.516 54.000 0.041 0.000 0.879 3 D CB 0.022 40.841 40.800 0.032 0.000 0.921 3 D HN 0.488 nan 8.370 nan 0.000 0.510 4 I N 0.669 121.270 120.570 0.051 0.000 2.248 4 I HA -0.259 3.914 4.170 0.006 0.000 0.248 4 I C 2.209 178.398 176.117 0.119 0.000 1.107 4 I CA 0.741 62.079 61.300 0.064 0.000 1.373 4 I CB -1.243 36.790 38.000 0.054 0.000 1.055 4 I HN 0.116 nan 8.210 nan 0.000 0.418 5 c N 0.386 119.064 118.600 0.130 0.000 2.472 5 c HA -0.059 4.514 4.570 0.006 0.000 0.278 5 c C 2.297 176.565 174.090 0.297 0.000 1.447 5 c CA 0.314 56.763 56.329 0.201 0.000 1.773 5 c CB -1.085 41.419 42.510 -0.011 0.000 1.793 5 c HN 0.428 nan 8.230 nan 0.000 0.544 6 K N 0.167 120.680 120.400 0.189 0.000 2.358 6 K HA 0.231 4.554 4.320 0.006 0.000 0.197 6 K C 0.208 176.878 176.600 0.117 0.000 1.025 6 K CA -0.079 56.309 56.287 0.169 0.000 1.104 6 K CB 0.157 32.727 32.500 0.117 0.000 0.855 6 K HN 0.461 nan 8.250 nan 0.000 0.531 7 L N 3.419 124.703 121.223 0.102 0.000 2.483 7 L HA 0.070 4.413 4.340 0.006 0.000 0.276 7 L C -1.888 175.000 176.870 0.030 0.000 1.213 7 L CA -1.658 53.212 54.840 0.050 0.000 0.843 7 L CB -0.138 41.938 42.059 0.027 0.000 1.107 7 L HN -0.050 nan 8.230 nan 0.000 0.487 8 P HA 0.005 nan 4.420 nan 0.000 0.272 8 P C -0.915 176.244 177.300 -0.236 0.000 1.223 8 P CA -0.497 62.548 63.100 -0.092 0.000 0.784 8 P CB 0.573 32.223 31.700 -0.084 0.000 0.923 9 K N 1.780 121.895 120.400 -0.474 0.000 2.511 9 K HA -0.053 4.270 4.320 0.006 0.000 0.280 9 K C -0.441 175.831 176.600 -0.547 0.000 1.008 9 K CA 0.545 56.272 56.287 -0.933 0.000 1.050 9 K CB -0.119 31.568 32.500 -1.355 0.000 0.889 9 K HN 0.372 nan 8.250 nan 0.000 0.484 10 D N 4.281 124.374 120.400 -0.511 0.000 2.389 10 D HA 0.109 4.752 4.640 0.006 0.000 0.256 10 D C 0.063 176.448 176.300 0.142 0.000 1.239 10 D CA -0.314 53.605 54.000 -0.135 0.000 0.925 10 D CB 1.100 41.864 40.800 -0.060 0.000 1.145 10 D HN 0.589 nan 8.370 nan 0.000 0.542 11 E N 1.842 122.175 120.200 0.222 0.000 2.333 11 E HA 0.097 4.451 4.350 0.006 0.000 0.198 11 E C 1.313 178.176 176.600 0.439 0.000 1.007 11 E CA 0.567 57.250 56.400 0.472 0.000 0.845 11 E CB 0.055 29.959 29.700 0.340 0.000 0.766 11 E HN 0.750 nan 8.360 nan 0.000 0.507 12 G N 0.287 109.272 108.800 0.307 0.000 2.601 12 G HA2 -0.316 3.648 3.960 0.006 0.000 0.252 12 G HA3 -0.316 3.648 3.960 0.006 0.000 0.252 12 G C 0.056 175.005 174.900 0.082 0.000 1.294 12 G CA 0.103 45.340 45.100 0.229 0.000 0.912 12 G HN 0.289 nan 8.290 nan 0.000 0.574 13 T N -2.500 112.031 114.554 -0.039 0.000 2.654 13 T HA 0.584 4.937 4.350 0.006 0.000 0.289 13 T C 0.145 174.702 174.700 -0.238 0.000 1.062 13 T CA 1.227 63.277 62.100 -0.083 0.000 1.041 13 T CB 0.587 69.433 68.868 -0.038 0.000 1.417 13 T HN 2.413 nan 8.240 nan 0.000 0.510 14 c N 0.632 119.103 118.600 -0.216 0.000 0.168 14 c HA -0.006 4.568 4.570 0.006 0.000 0.017 14 c C 0.343 174.116 174.090 -0.527 0.000 0.171 14 c CA -0.581 55.571 56.329 -0.295 0.000 0.499 14 c CB -0.679 41.656 42.510 -0.291 0.000 3.212 14 c HN 0.975 nan 8.230 nan 0.000 1.118 15 R N 0.318 120.522 120.500 -0.493 0.000 2.690 15 R HA 0.208 4.552 4.340 0.006 0.000 0.419 15 R C -1.015 174.983 176.300 -0.503 0.000 1.090 15 R CA -0.142 55.602 56.100 -0.594 0.000 1.064 15 R CB 0.123 30.353 30.300 -0.117 0.000 1.391 15 R HN 0.657 nan 8.270 nan 0.000 0.586 16 D N 1.014 121.077 120.400 -0.562 0.000 2.638 16 D HA 0.181 4.825 4.640 0.006 0.000 0.245 16 D C -0.491 175.637 176.300 -0.286 0.000 1.176 16 D CA -0.177 53.639 54.000 -0.306 0.000 0.996 16 D CB -0.213 40.459 40.800 -0.213 0.000 1.012 16 D HN -0.065 nan 8.370 nan 0.000 0.515 17 F N 1.207 121.154 119.950 -0.006 0.000 2.456 17 F HA 0.311 4.839 4.527 0.002 0.000 0.358 17 F C 0.785 176.712 175.800 0.212 0.000 1.095 17 F CA -0.365 57.692 58.000 0.094 0.000 1.216 17 F CB 0.784 39.827 39.000 0.071 0.000 1.125 17 F HN 0.094 nan 8.300 nan 0.000 0.549 18 I N 4.513 125.319 120.570 0.392 0.000 2.582 18 I HA 0.357 4.531 4.170 0.006 0.000 0.292 18 I C -1.588 174.534 176.117 0.008 0.000 1.066 18 I CA -1.199 60.229 61.300 0.214 0.000 1.053 18 I CB 1.439 39.510 38.000 0.118 0.000 1.241 18 I HN 0.370 nan 8.210 nan 0.000 0.421 19 L N 8.401 129.429 121.223 -0.324 0.000 2.315 19 L HA 0.398 4.741 4.340 0.006 0.000 0.283 19 L C -0.482 176.085 176.870 -0.505 0.000 1.089 19 L CA 0.581 54.953 54.840 -0.780 0.000 0.833 19 L CB -0.192 41.297 42.059 -0.951 0.000 1.170 19 L HN 0.493 nan 8.230 nan 0.000 0.442 20 K N 3.510 123.521 120.400 -0.648 0.000 2.316 20 K HA 0.490 4.813 4.320 0.006 0.000 0.234 20 K C -1.407 174.971 176.600 -0.370 0.000 1.054 20 K CA -0.500 55.539 56.287 -0.414 0.000 0.879 20 K CB 1.414 33.558 32.500 -0.592 0.000 1.252 20 K HN 0.476 nan 8.250 nan 0.000 0.471 21 W N 0.825 122.249 121.300 0.207 0.000 2.761 21 W HA 0.383 5.046 4.660 0.005 0.000 0.340 21 W C -0.464 176.476 176.519 0.702 0.000 1.072 21 W CA -0.490 57.089 57.345 0.390 0.000 1.215 21 W CB 0.943 30.529 29.460 0.211 0.000 1.420 21 W HN 0.456 nan 8.180 nan 0.000 0.519 22 Y N 0.254 120.945 120.300 0.652 0.000 2.545 22 Y HA 0.633 5.197 4.550 0.023 0.000 0.348 22 Y C -1.541 174.583 175.900 0.373 0.000 1.002 22 Y CA -2.790 55.583 58.100 0.455 0.000 1.039 22 Y CB 0.591 39.062 38.460 0.018 0.000 1.271 22 Y HN 0.454 nan 8.280 nan 0.000 0.467 23 Y N 2.732 123.110 120.300 0.130 0.000 2.336 23 Y HA 0.348 4.898 4.550 0.001 0.000 0.335 23 Y C -0.503 175.361 175.900 -0.060 0.000 1.046 23 Y CA -0.604 57.464 58.100 -0.055 0.000 1.198 23 Y CB 0.732 39.215 38.460 0.039 0.000 1.182 23 Y HN 0.798 nan 8.280 nan 0.000 0.502 24 D N 8.931 128.888 120.400 -0.739 0.000 2.412 24 D HA 0.232 4.875 4.640 0.006 0.000 0.224 24 D C -1.973 173.891 176.300 -0.726 0.000 1.093 24 D CA -2.576 51.139 54.000 -0.475 0.000 0.850 24 D CB 1.667 42.260 40.800 -0.345 0.000 1.046 24 D HN 0.368 nan 8.370 nan 0.000 0.507 25 P HA -0.072 nan 4.420 nan 0.000 0.230 25 P C 0.551 177.764 177.300 -0.145 0.000 1.158 25 P CA 0.467 63.422 63.100 -0.241 0.000 0.769 25 P CB 0.579 32.312 31.700 0.056 0.000 0.807 26 N N -0.245 118.378 118.700 -0.128 0.000 2.376 26 N HA -0.043 4.700 4.740 0.006 0.000 0.177 26 N C 1.617 177.078 175.510 -0.081 0.000 1.024 26 N CA 1.701 54.710 53.050 -0.069 0.000 0.893 26 N CB -0.706 37.759 38.487 -0.036 0.000 0.980 26 N HN 0.321 nan 8.380 nan 0.000 0.439 27 T N -2.382 112.089 114.554 -0.138 0.000 3.023 27 T HA 0.213 4.567 4.350 0.006 0.000 0.253 27 T C 0.391 175.010 174.700 -0.134 0.000 1.038 27 T CA -0.284 61.747 62.100 -0.115 0.000 0.962 27 T CB 0.161 68.965 68.868 -0.107 0.000 1.018 27 T HN -0.006 nan 8.240 nan 0.000 0.521 28 K N 1.766 122.035 120.400 -0.218 0.000 3.156 28 K HA -0.159 4.165 4.320 0.006 0.000 0.266 28 K C -0.275 176.292 176.600 -0.055 0.000 0.966 28 K CA 0.636 56.846 56.287 -0.129 0.000 0.719 28 K CB -2.173 30.364 32.500 0.062 0.000 1.333 28 K HN 0.804 nan 8.250 nan 0.000 0.468 29 S N -1.951 113.578 115.700 -0.285 0.000 2.588 29 S HA 0.585 5.059 4.470 0.006 0.000 0.269 29 S C -0.164 174.320 174.600 -0.194 0.000 1.157 29 S CA -1.146 56.996 58.200 -0.097 0.000 0.824 29 S CB 1.797 64.960 63.200 -0.063 0.000 1.126 29 S HN 0.222 nan 8.310 nan 0.000 0.464 30 c N 1.637 120.223 118.600 -0.024 0.000 2.405 30 c HA 0.984 5.558 4.570 0.006 0.000 0.365 30 c C 0.869 175.025 174.090 0.111 0.000 1.233 30 c CA 0.191 56.521 56.329 0.002 0.000 2.230 30 c CB 0.263 42.829 42.510 0.092 0.000 2.443 30 c HN 1.152 nan 8.230 nan 0.000 0.556 31 A N 2.401 125.215 122.820 -0.009 0.000 2.527 31 A HA 0.792 5.115 4.320 0.006 0.000 0.293 31 A C -0.672 176.886 177.584 -0.044 0.000 1.117 31 A CA -0.727 51.314 52.037 0.006 0.000 0.723 31 A CB 0.960 19.857 19.000 -0.171 0.000 1.313 31 A HN 0.870 nan 8.150 nan 0.000 0.411 32 R N -0.440 119.825 120.500 -0.392 0.000 2.531 32 R HA 0.607 4.951 4.340 0.006 0.000 0.273 32 R C -1.000 175.303 176.300 0.005 0.000 1.070 32 R CA 0.147 55.867 56.100 -0.634 0.000 1.112 32 R CB 0.620 30.405 30.300 -0.859 0.000 1.049 32 R HN 0.717 nan 8.270 nan 0.000 0.508 33 F N -1.493 118.293 119.950 -0.273 0.000 2.668 33 F HA 0.443 4.978 4.527 0.012 0.000 0.309 33 F C -1.955 173.734 175.800 -0.184 0.000 1.117 33 F CA -1.985 55.949 58.000 -0.110 0.000 0.951 33 F CB 0.672 39.684 39.000 0.021 0.000 1.323 33 F HN 0.383 nan 8.300 nan 0.000 0.451 34 W N 2.630 123.949 121.300 0.032 0.000 2.338 34 W HA 0.473 5.132 4.660 -0.002 0.000 0.307 34 W C -1.111 175.495 176.519 0.144 0.000 1.167 34 W CA -0.459 56.884 57.345 -0.003 0.000 1.208 34 W CB 0.976 30.460 29.460 0.041 0.000 1.228 34 W HN 0.546 nan 8.180 nan 0.000 0.499 35 Y N 2.522 122.870 120.300 0.081 0.000 2.331 35 Y HA 0.475 5.019 4.550 -0.011 0.000 0.338 35 Y C 1.048 177.036 175.900 0.147 0.000 0.992 35 Y CA -1.014 57.152 58.100 0.110 0.000 1.121 35 Y CB 1.571 39.963 38.460 -0.113 0.000 1.184 35 Y HN 0.567 nan 8.280 nan 0.000 0.469 36 G N 2.276 110.804 108.800 -0.453 0.000 2.572 36 G HA2 0.266 4.229 3.960 0.006 0.000 0.216 36 G HA3 0.266 4.229 3.960 0.006 0.000 0.216 36 G C 1.038 175.366 174.900 -0.954 0.000 1.133 36 G CA 0.461 45.030 45.100 -0.885 0.000 0.791 36 G HN 1.601 nan 8.290 nan 0.000 0.538 37 G N -2.212 105.756 108.800 -1.387 0.000 2.211 37 G HA2 -0.209 3.755 3.960 0.006 0.000 0.201 37 G HA3 -0.209 3.755 3.960 0.006 0.000 0.201 37 G C 0.077 174.693 174.900 -0.473 0.000 0.997 37 G CA 0.048 44.644 45.100 -0.841 0.000 0.652 37 G HN 0.687 nan 8.290 nan 0.000 0.500 38 c N -0.482 117.845 118.600 -0.454 0.000 2.898 38 c HA 0.804 5.378 4.570 0.006 0.000 0.304 38 c C 1.485 175.627 174.090 0.087 0.000 1.237 38 c CA 0.208 56.489 56.329 -0.079 0.000 1.529 38 c CB 1.096 43.551 42.510 -0.092 0.000 2.021 38 c HN 2.120 nan 8.230 nan 0.000 0.474 39 G N 1.278 110.170 108.800 0.152 0.000 2.143 39 G HA2 -0.027 3.937 3.960 0.006 0.000 0.248 39 G HA3 -0.027 3.937 3.960 0.006 0.000 0.248 39 G C 0.374 175.401 174.900 0.213 0.000 0.991 39 G CA 0.467 45.654 45.100 0.144 0.000 0.689 39 G HN 1.345 nan 8.290 nan 0.000 0.522 40 G N -0.079 108.914 108.800 0.322 0.000 2.510 40 G HA2 0.651 4.614 3.960 0.006 0.000 0.280 40 G HA3 0.651 4.614 3.960 0.006 0.000 0.280 40 G C 0.134 175.043 174.900 0.015 0.000 1.386 40 G CA 0.257 45.457 45.100 0.168 0.000 1.047 40 G HN 1.225 nan 8.290 nan 0.000 0.527 41 N N -2.873 115.787 118.700 -0.067 0.000 3.038 41 N HA 0.258 5.001 4.740 0.006 0.000 0.307 41 N C -0.019 175.424 175.510 -0.112 0.000 1.441 41 N CA -0.808 52.202 53.050 -0.067 0.000 0.772 41 N CB 1.342 39.801 38.487 -0.046 0.000 1.651 41 N HN 0.398 nan 8.380 nan 0.000 0.593 42 E N -1.441 118.702 120.200 -0.095 0.000 2.489 42 E HA 0.030 4.384 4.350 0.006 0.000 0.193 42 E C -0.329 176.155 176.600 -0.192 0.000 1.057 42 E CA 0.058 56.371 56.400 -0.146 0.000 0.866 42 E CB -0.116 29.523 29.700 -0.102 0.000 0.916 42 E HN 0.391 nan 8.360 nan 0.000 0.500 43 N N 2.322 120.973 118.700 -0.082 0.000 3.124 43 N HA 0.017 4.761 4.740 0.006 0.000 0.284 43 N C -1.284 174.269 175.510 0.072 0.000 1.209 43 N CA 0.262 53.339 53.050 0.045 0.000 1.149 43 N CB -0.207 38.374 38.487 0.158 0.000 1.434 43 N HN -0.043 nan 8.380 nan 0.000 0.529 44 K N 2.296 122.548 120.400 -0.246 0.000 2.606 44 K HA 0.258 4.581 4.320 0.006 0.000 0.259 44 K C -1.837 174.528 176.600 -0.392 0.000 1.001 44 K CA -0.447 55.833 56.287 -0.012 0.000 0.881 44 K CB 0.379 32.837 32.500 -0.069 0.000 1.288 44 K HN 0.003 nan 8.250 nan 0.000 0.452 45 F N 0.780 120.878 119.950 0.247 0.000 2.588 45 F HA 0.417 4.950 4.527 0.010 0.000 0.314 45 F C 1.287 177.216 175.800 0.215 0.000 1.069 45 F CA -0.740 57.370 58.000 0.184 0.000 0.931 45 F CB 2.319 41.423 39.000 0.173 0.000 1.260 45 F HN 0.624 nan 8.300 nan 0.000 0.465 46 G N -0.179 108.813 108.800 0.320 0.000 2.623 46 G HA2 0.238 4.201 3.960 0.006 0.000 0.214 46 G HA3 0.238 4.201 3.960 0.006 0.000 0.214 46 G C -0.034 175.043 174.900 0.295 0.000 1.138 46 G CA 0.717 45.966 45.100 0.248 0.000 0.794 46 G HN 0.588 nan 8.290 nan 0.000 0.535 47 S N -2.066 113.741 115.700 0.178 0.000 2.579 47 S HA 0.387 4.860 4.470 0.006 0.000 0.272 47 S C 0.465 174.618 174.600 -0.745 0.000 1.141 47 S CA -0.457 57.635 58.200 -0.180 0.000 0.843 47 S CB 2.026 65.146 63.200 -0.132 0.000 1.122 47 S HN 0.052 nan 8.310 nan 0.000 0.468 48 Q N 1.025 119.888 119.800 -1.562 0.000 2.084 48 Q HA -0.114 4.229 4.340 0.006 0.000 0.202 48 Q C 1.937 177.524 176.000 -0.688 0.000 0.978 48 Q CA 1.641 56.521 55.803 -1.538 0.000 0.844 48 Q CB -0.188 27.447 28.738 -1.838 0.000 0.898 48 Q HN 0.793 nan 8.270 nan 0.000 0.426 49 K N 0.143 120.247 120.400 -0.493 0.000 2.057 49 K HA -0.247 4.076 4.320 0.006 0.000 0.207 49 K C 1.923 178.361 176.600 -0.270 0.000 1.049 49 K CA 1.704 57.806 56.287 -0.307 0.000 0.931 49 K CB -0.025 32.347 32.500 -0.215 0.000 0.714 49 K HN 0.075 nan 8.250 nan 0.000 0.440 50 E N 0.581 120.636 120.200 -0.241 0.000 2.072 50 E HA -0.182 4.172 4.350 0.006 0.000 0.191 50 E C 1.956 178.297 176.600 -0.432 0.000 0.985 50 E CA 1.362 57.649 56.400 -0.188 0.000 0.801 50 E CB -0.566 29.130 29.700 -0.008 0.000 0.750 50 E HN 0.418 nan 8.360 nan 0.000 0.452 51 c N 0.928 119.141 118.600 -0.645 0.000 2.413 51 c HA -0.131 4.442 4.570 0.006 0.000 0.276 51 c C 2.394 176.076 174.090 -0.681 0.000 1.236 51 c CA 1.347 56.962 56.329 -1.189 0.000 1.735 51 c CB -0.951 41.199 42.510 -0.601 0.000 2.031 51 c HN 0.455 nan 8.230 nan 0.000 0.474 52 E N 0.651 120.604 120.200 -0.412 0.000 2.077 52 E HA -0.166 4.188 4.350 0.006 0.000 0.193 52 E C 2.233 178.679 176.600 -0.256 0.000 0.989 52 E CA 1.152 57.391 56.400 -0.268 0.000 0.800 52 E CB -0.424 29.150 29.700 -0.209 0.000 0.746 52 E HN 0.704 nan 8.360 nan 0.000 0.452 53 K N 0.458 120.710 120.400 -0.246 0.000 2.032 53 K HA -0.107 4.217 4.320 0.006 0.000 0.209 53 K C 2.262 178.749 176.600 -0.189 0.000 1.048 53 K CA 1.322 57.501 56.287 -0.180 0.000 0.927 53 K CB -0.139 32.278 32.500 -0.138 0.000 0.712 53 K HN -0.034 nan 8.250 nan 0.000 0.441 54 V N 0.300 120.065 119.914 -0.248 0.000 2.453 54 V HA -0.226 3.897 4.120 0.006 0.000 0.247 54 V C 2.042 177.995 176.094 -0.235 0.000 1.048 54 V CA 1.422 63.615 62.300 -0.179 0.000 1.049 54 V CB -0.100 31.672 31.823 -0.084 0.000 0.672 54 V HN 0.414 nan 8.190 nan 0.000 0.457 55 c N -0.963 117.401 118.600 -0.393 0.000 3.097 55 c HA 0.633 5.207 4.570 0.006 0.000 0.335 55 c C 1.409 175.054 174.090 -0.742 0.000 1.283 55 c CA -0.550 55.417 56.329 -0.603 0.000 1.778 55 c CB -0.471 41.521 42.510 -0.864 0.000 2.365 55 c HN 0.485 nan 8.230 nan 0.000 0.627 56 A N 2.285 124.852 122.820 -0.422 0.000 2.351 56 A HA 0.485 4.808 4.320 0.006 0.000 0.257 56 A C -0.759 176.744 177.584 -0.133 0.000 1.087 56 A CA -0.446 51.468 52.037 -0.205 0.000 0.798 56 A CB -0.044 18.917 19.000 -0.065 0.000 1.033 56 A HN 0.318 nan 8.150 nan 0.000 0.488 57 P HA 0.030 nan 4.420 nan 0.000 0.216 57 P C 0.803 178.083 177.300 -0.035 0.000 1.153 57 P CA 1.752 64.835 63.100 -0.027 0.000 0.848 57 P CB -0.449 31.262 31.700 0.018 0.000 0.787 58 V N 0.000 119.896 119.914 -0.029 0.000 2.409 58 V HA 0.000 4.123 4.120 0.006 0.000 0.244 58 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 58 V CB 0.000 nan 31.823 nan 0.000 1.184 58 V HN 0.000 nan 8.190 nan 0.000 0.556