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 2j7i_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD DATA SEQUENCE NFVKEIKR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.170 176.094 0.127 0.000 1.182 2 V CA 0.000 62.348 62.300 0.080 0.000 1.235 2 V CB 0.000 31.909 31.823 0.144 0.000 1.184 3 D N 1.445 121.856 120.400 0.018 0.000 2.527 3 D HA 0.818 5.461 4.640 0.005 0.000 0.233 3 D C -1.460 174.800 176.300 -0.067 0.000 1.063 3 D CA -0.217 53.832 54.000 0.080 0.000 0.880 3 D CB 2.133 42.953 40.800 0.032 0.000 1.457 3 D HN 0.469 nan 8.370 nan 0.000 0.475 4 Y N -0.020 120.307 120.300 0.044 0.000 2.553 4 Y HA 0.481 5.033 4.550 0.003 0.000 0.347 4 Y C -0.711 175.196 175.900 0.013 0.000 1.019 4 Y CA -1.182 56.947 58.100 0.048 0.000 1.032 4 Y CB 2.129 40.650 38.460 0.102 0.000 1.284 4 Y HN 0.181 nan 8.280 nan 0.000 0.466 5 I N 2.953 123.624 120.570 0.168 0.000 2.433 5 I HA 0.421 4.594 4.170 0.005 0.000 0.292 5 I C -0.992 175.193 176.117 0.112 0.000 1.001 5 I CA -0.844 60.511 61.300 0.092 0.000 1.119 5 I CB 1.353 39.381 38.000 0.047 0.000 1.289 5 I HN 0.381 nan 8.210 nan 0.000 0.438 6 V N 8.284 128.241 119.914 0.072 0.000 2.540 6 V HA -0.018 4.105 4.120 0.005 0.000 0.297 6 V C 1.107 177.259 176.094 0.096 0.000 1.024 6 V CA 0.384 62.743 62.300 0.099 0.000 1.105 6 V CB 0.874 32.739 31.823 0.070 0.000 0.938 6 V HN 0.835 nan 8.190 nan 0.000 0.482 7 E N 3.254 123.555 120.200 0.168 0.000 2.099 7 E HA 0.123 4.476 4.350 0.005 0.000 0.191 7 E C -0.595 175.941 176.600 -0.107 0.000 0.962 7 E CA 0.742 57.181 56.400 0.066 0.000 0.826 7 E CB 0.315 30.184 29.700 0.281 0.000 0.788 7 E HN 0.698 nan 8.360 nan 0.000 0.461 8 Y N 0.843 121.186 120.300 0.072 0.000 2.425 8 Y HA 0.318 4.870 4.550 0.004 0.000 0.344 8 Y C -0.364 175.682 175.900 0.243 0.000 0.969 8 Y CA -1.758 56.387 58.100 0.075 0.000 1.052 8 Y CB 1.210 39.600 38.460 -0.117 0.000 1.215 8 Y HN -0.185 nan 8.280 nan 0.000 0.451 9 D N 1.498 122.083 120.400 0.309 0.000 2.443 9 D HA -0.005 4.638 4.640 0.005 0.000 0.234 9 D C -0.978 175.586 176.300 0.440 0.000 1.172 9 D CA 1.017 55.185 54.000 0.280 0.000 0.878 9 D CB 0.469 41.366 40.800 0.162 0.000 1.204 9 D HN 0.596 nan 8.370 nan 0.000 0.453 10 Y N 0.354 120.767 120.300 0.189 0.000 2.482 10 Y HA 0.194 4.746 4.550 0.005 0.000 0.334 10 Y C -1.682 174.258 175.900 0.068 0.000 1.091 10 Y CA -0.925 57.252 58.100 0.128 0.000 1.027 10 Y CB 1.684 40.127 38.460 -0.028 0.000 1.306 10 Y HN 0.095 nan 8.280 nan 0.000 0.446 11 D N 4.680 124.654 120.400 -0.709 0.000 2.344 11 D HA 0.519 5.162 4.640 0.005 0.000 0.239 11 D C -0.480 175.430 176.300 -0.651 0.000 1.064 11 D CA -0.124 53.598 54.000 -0.464 0.000 0.829 11 D CB 1.754 42.393 40.800 -0.268 0.000 1.129 11 D HN 0.779 nan 8.370 nan 0.000 0.506 12 A N 1.828 124.531 122.820 -0.194 0.000 2.565 12 A HA 0.133 4.456 4.320 0.005 0.000 0.237 12 A C 1.026 178.560 177.584 -0.084 0.000 1.053 12 A CA 0.037 52.091 52.037 0.027 0.000 0.755 12 A CB 0.370 19.436 19.000 0.110 0.000 0.980 12 A HN 0.471 nan 8.150 nan 0.000 0.506 13 V N 3.245 123.133 119.914 -0.043 0.000 3.645 13 V HA 0.180 4.303 4.120 0.005 0.000 0.275 13 V C 0.438 176.255 176.094 -0.462 0.000 1.356 13 V CA 0.532 62.690 62.300 -0.238 0.000 1.051 13 V CB -0.781 30.895 31.823 -0.246 0.000 0.828 13 V HN 0.881 nan 8.190 nan 0.000 0.441 14 H N -0.491 118.589 119.070 0.017 0.000 2.946 14 H HA 0.339 4.897 4.556 0.005 0.000 0.365 14 H C 0.126 175.450 175.328 -0.005 0.000 1.197 14 H CA -0.616 55.421 56.048 -0.018 0.000 1.131 14 H CB 1.846 31.566 29.762 -0.071 0.000 1.849 14 H HN -0.026 nan 8.280 nan 0.000 0.555 15 D N 0.237 120.711 120.400 0.124 0.000 2.103 15 D HA -0.179 4.464 4.640 0.005 0.000 0.190 15 D C 1.186 177.522 176.300 0.060 0.000 0.997 15 D CA 1.715 55.755 54.000 0.066 0.000 0.833 15 D CB -0.264 40.560 40.800 0.040 0.000 0.961 15 D HN 0.632 nan 8.370 nan 0.000 0.447 16 D N 0.520 120.945 120.400 0.041 0.000 2.371 16 D HA -0.082 4.561 4.640 0.005 0.000 0.234 16 D C -0.013 176.326 176.300 0.066 0.000 1.049 16 D CA 0.216 54.233 54.000 0.028 0.000 0.907 16 D CB -0.540 40.245 40.800 -0.025 0.000 0.891 16 D HN 0.297 nan 8.370 nan 0.000 0.531 17 E N 0.056 120.322 120.200 0.110 0.000 2.231 17 E HA 0.453 4.806 4.350 0.005 0.000 0.277 17 E C -0.145 176.585 176.600 0.216 0.000 0.999 17 E CA -0.754 55.766 56.400 0.200 0.000 0.827 17 E CB 1.976 31.841 29.700 0.274 0.000 1.101 17 E HN 0.116 nan 8.360 nan 0.000 0.393 18 L N 1.464 122.849 121.223 0.270 0.000 2.399 18 L HA 0.354 4.697 4.340 0.005 0.000 0.265 18 L C 0.197 177.219 176.870 0.253 0.000 1.089 18 L CA -0.556 54.403 54.840 0.198 0.000 0.802 18 L CB 1.271 43.411 42.059 0.136 0.000 1.180 18 L HN 0.467 nan 8.230 nan 0.000 0.454 19 T N 3.499 118.143 114.554 0.150 0.000 2.749 19 T HA 0.595 4.948 4.350 0.005 0.000 0.287 19 T C -0.232 174.528 174.700 0.100 0.000 0.970 19 T CA -0.291 61.884 62.100 0.125 0.000 0.980 19 T CB 0.665 69.562 68.868 0.049 0.000 0.924 19 T HN 0.439 nan 8.240 nan 0.000 0.456 20 I N 0.292 120.945 120.570 0.138 0.000 2.689 20 I HA 0.806 4.979 4.170 0.005 0.000 0.299 20 I C -0.805 175.375 176.117 0.106 0.000 1.059 20 I CA -1.282 60.070 61.300 0.087 0.000 1.055 20 I CB 2.044 40.066 38.000 0.037 0.000 1.243 20 I HN 0.206 nan 8.210 nan 0.000 0.425 21 R N 3.669 124.207 120.500 0.063 0.000 2.803 21 R HA 0.543 4.885 4.340 0.005 0.000 0.276 21 R C -0.907 175.422 176.300 0.048 0.000 0.978 21 R CA -1.131 55.006 56.100 0.062 0.000 0.939 21 R CB 2.437 32.758 30.300 0.036 0.000 1.179 21 R HN 0.617 nan 8.270 nan 0.000 0.472 22 V N 1.797 121.735 119.914 0.040 0.000 2.681 22 V HA 0.030 4.153 4.120 0.005 0.000 0.306 22 V C 1.661 177.754 176.094 -0.001 0.000 1.077 22 V CA 1.852 64.155 62.300 0.006 0.000 1.224 22 V CB 0.198 32.000 31.823 -0.036 0.000 0.879 22 V HN 1.102 nan 8.190 nan 0.000 0.494 23 G N 2.922 111.721 108.800 -0.002 0.000 2.267 23 G HA2 -0.246 3.717 3.960 0.005 0.000 0.257 23 G HA3 -0.246 3.717 3.960 0.005 0.000 0.257 23 G C 0.184 175.085 174.900 0.002 0.000 0.998 23 G CA 0.390 45.488 45.100 -0.004 0.000 0.620 23 G HN 0.709 nan 8.290 nan 0.000 0.529 24 E N 0.016 120.218 120.200 0.003 0.000 2.410 24 E HA 0.489 4.842 4.350 0.005 0.000 0.255 24 E C 0.221 176.818 176.600 -0.004 0.000 1.194 24 E CA -0.162 56.236 56.400 -0.004 0.000 0.955 24 E CB 0.542 30.236 29.700 -0.011 0.000 0.988 24 E HN 0.208 nan 8.360 nan 0.000 0.461 25 I N 2.160 122.725 120.570 -0.009 0.000 2.498 25 I HA 0.290 4.463 4.170 0.005 0.000 0.290 25 I C -0.634 175.472 176.117 -0.018 0.000 1.032 25 I CA -0.622 60.678 61.300 -0.000 0.000 1.073 25 I CB 1.252 39.258 38.000 0.010 0.000 1.251 25 I HN 0.345 nan 8.210 nan 0.000 0.426 26 I N 6.082 126.643 120.570 -0.015 0.000 2.355 26 I HA 0.398 4.571 4.170 0.005 0.000 0.288 26 I C 0.361 176.515 176.117 0.063 0.000 0.999 26 I CA -0.325 60.949 61.300 -0.044 0.000 1.163 26 I CB 0.847 38.705 38.000 -0.236 0.000 1.316 26 I HN 0.349 nan 8.210 nan 0.000 0.454 27 R N 4.323 124.857 120.500 0.056 0.000 2.486 27 R HA 0.433 4.776 4.340 0.005 0.000 0.286 27 R C 0.063 176.424 176.300 0.102 0.000 0.999 27 R CA -0.902 55.247 56.100 0.081 0.000 0.993 27 R CB 0.608 30.938 30.300 0.051 0.000 1.084 27 R HN 0.578 nan 8.270 nan 0.000 0.487 28 N N 0.777 119.545 118.700 0.114 0.000 2.648 28 N HA -0.144 4.599 4.740 0.005 0.000 0.265 28 N C -1.305 174.293 175.510 0.147 0.000 1.100 28 N CA 0.298 53.415 53.050 0.112 0.000 0.715 28 N CB -0.234 38.300 38.487 0.079 0.000 0.881 28 N HN 0.258 nan 8.380 nan 0.000 0.548 29 V N 2.575 122.613 119.914 0.206 0.000 2.408 29 V HA 0.213 4.336 4.120 0.005 0.000 0.267 29 V C 0.874 177.052 176.094 0.139 0.000 1.047 29 V CA -0.061 62.373 62.300 0.224 0.000 0.937 29 V CB 1.205 33.216 31.823 0.314 0.000 0.999 29 V HN 0.135 nan 8.190 nan 0.000 0.472 30 K N 3.450 123.899 120.400 0.082 0.000 2.118 30 K HA 0.535 4.858 4.320 0.005 0.000 0.254 30 K C -0.331 176.262 176.600 -0.012 0.000 0.961 30 K CA -0.964 55.347 56.287 0.041 0.000 0.876 30 K CB 1.825 34.346 32.500 0.036 0.000 1.077 30 K HN 0.480 nan 8.250 nan 0.000 0.440 31 K N 3.528 123.921 120.400 -0.012 0.000 2.357 31 K HA 0.167 4.490 4.320 0.005 0.000 0.251 31 K C -0.489 176.092 176.600 -0.031 0.000 1.069 31 K CA -0.398 55.865 56.287 -0.039 0.000 0.994 31 K CB 0.180 32.668 32.500 -0.020 0.000 1.411 31 K HN 0.333 nan 8.250 nan 0.000 0.450 32 L N 2.400 123.597 121.223 -0.043 0.000 2.482 32 L HA 0.149 4.492 4.340 0.005 0.000 0.242 32 L C 1.802 178.653 176.870 -0.032 0.000 1.210 32 L CA 0.161 54.980 54.840 -0.034 0.000 0.819 32 L CB 0.569 42.603 42.059 -0.042 0.000 1.203 32 L HN 0.727 nan 8.230 nan 0.000 0.495 33 Q N 0.229 120.010 119.800 -0.032 0.000 2.133 33 Q HA -0.205 4.138 4.340 0.005 0.000 0.208 33 Q C 0.114 176.099 176.000 -0.025 0.000 0.991 33 Q CA 1.093 56.878 55.803 -0.029 0.000 0.867 33 Q CB -0.186 28.531 28.738 -0.035 0.000 0.911 33 Q HN 0.492 nan 8.270 nan 0.000 0.417 34 E N 1.487 121.665 120.200 -0.037 0.000 2.653 34 E HA -0.105 4.248 4.350 0.005 0.000 0.264 34 E C -0.258 176.371 176.600 0.050 0.000 0.949 34 E CA 0.484 56.874 56.400 -0.017 0.000 0.953 34 E CB 0.257 29.928 29.700 -0.049 0.000 0.925 34 E HN 0.131 nan 8.360 nan 0.000 0.475 35 E N 2.200 122.454 120.200 0.090 0.000 2.191 35 E HA 0.412 4.765 4.350 0.005 0.000 0.278 35 E C 0.563 177.248 176.600 0.141 0.000 0.972 35 E CA 0.067 56.516 56.400 0.082 0.000 0.804 35 E CB 0.779 30.509 29.700 0.050 0.000 1.110 35 E HN 0.601 nan 8.360 nan 0.000 0.394 36 G N 3.248 112.055 108.800 0.011 0.000 2.205 36 G HA2 -0.277 3.686 3.960 0.005 0.000 0.261 36 G HA3 -0.277 3.686 3.960 0.005 0.000 0.261 36 G C -0.535 174.147 174.900 -0.364 0.000 0.980 36 G CA 0.352 45.374 45.100 -0.130 0.000 0.632 36 G HN 0.503 nan 8.290 nan 0.000 0.533 37 W N -0.490 120.678 121.300 -0.220 0.000 2.762 37 W HA 0.845 5.507 4.660 0.004 0.000 0.355 37 W C 0.234 176.482 176.519 -0.451 0.000 1.124 37 W CA -0.990 56.148 57.345 -0.344 0.000 1.141 37 W CB 1.249 30.543 29.460 -0.277 0.000 1.432 37 W HN 0.109 nan 8.180 nan 0.000 0.586 38 L N 0.850 121.770 121.223 -0.506 0.000 2.518 38 L HA 0.332 4.675 4.340 0.005 0.000 0.257 38 L C -0.847 175.533 176.870 -0.817 0.000 0.980 38 L CA -1.058 53.344 54.840 -0.729 0.000 0.837 38 L CB 2.476 43.919 42.059 -1.028 0.000 1.410 38 L HN 0.382 nan 8.230 nan 0.000 0.410 39 E N 0.720 120.738 120.200 -0.303 0.000 2.133 39 E HA 0.652 5.005 4.350 0.005 0.000 0.274 39 E C -0.707 176.050 176.600 0.263 0.000 0.930 39 E CA -0.348 56.065 56.400 0.023 0.000 0.770 39 E CB 1.728 31.443 29.700 0.024 0.000 1.104 39 E HN 0.713 nan 8.360 nan 0.000 0.403 40 G N 2.901 112.052 108.800 0.584 0.000 3.222 40 G HA2 0.323 4.286 3.960 0.005 0.000 0.263 40 G HA3 0.323 4.286 3.960 0.005 0.000 0.263 40 G C -1.093 173.913 174.900 0.177 0.000 1.312 40 G CA -0.400 44.927 45.100 0.378 0.000 0.934 40 G HN 0.462 nan 8.290 nan 0.000 0.577 41 E N -0.577 119.674 120.200 0.084 0.000 2.256 41 E HA 0.579 4.932 4.350 0.005 0.000 0.268 41 E C -2.092 174.510 176.600 0.003 0.000 0.877 41 E CA -0.607 55.822 56.400 0.047 0.000 0.757 41 E CB 2.254 31.985 29.700 0.051 0.000 1.183 41 E HN 0.364 nan 8.360 nan 0.000 0.418 42 L N 4.050 125.271 121.223 -0.003 0.000 2.526 42 L HA 0.397 4.740 4.340 0.005 0.000 0.263 42 L C -0.364 176.506 176.870 -0.001 0.000 0.943 42 L CA 0.012 54.841 54.840 -0.018 0.000 0.859 42 L CB 1.271 43.296 42.059 -0.055 0.000 1.313 42 L HN 0.783 nan 8.230 nan 0.000 0.406 43 N N 3.762 122.462 118.700 0.001 0.000 2.747 43 N HA -0.212 4.531 4.740 0.005 0.000 0.249 43 N C 0.816 176.332 175.510 0.011 0.000 1.107 43 N CA 0.755 53.809 53.050 0.006 0.000 0.707 43 N CB -0.809 37.682 38.487 0.006 0.000 1.054 43 N HN 1.328 nan 8.380 nan 0.000 0.555 44 G N -0.007 108.801 108.800 0.013 0.000 2.157 44 G HA2 -0.340 3.623 3.960 0.005 0.000 0.248 44 G HA3 -0.340 3.623 3.960 0.005 0.000 0.248 44 G C -0.021 174.891 174.900 0.020 0.000 0.979 44 G CA 0.743 45.853 45.100 0.016 0.000 0.650 44 G HN 0.791 nan 8.290 nan 0.000 0.529 45 R N -1.452 119.063 120.500 0.024 0.000 2.808 45 R HA 0.849 5.192 4.340 0.005 0.000 0.272 45 R C -0.581 175.745 176.300 0.044 0.000 0.995 45 R CA -1.255 54.864 56.100 0.032 0.000 0.917 45 R CB 1.366 31.685 30.300 0.032 0.000 1.217 45 R HN 0.146 nan 8.270 nan 0.000 0.471 46 R N 0.115 120.647 120.500 0.054 0.000 2.589 46 R HA 0.693 5.036 4.340 0.005 0.000 0.293 46 R C -0.578 175.779 176.300 0.094 0.000 0.963 46 R CA -0.638 55.509 56.100 0.079 0.000 0.905 46 R CB 2.300 32.643 30.300 0.072 0.000 1.144 46 R HN 0.907 nan 8.270 nan 0.000 0.459 47 G N 1.413 110.302 108.800 0.148 0.000 2.645 47 G HA2 0.429 4.392 3.960 0.005 0.000 0.292 47 G HA3 0.429 4.392 3.960 0.005 0.000 0.292 47 G C -1.253 173.804 174.900 0.263 0.000 1.415 47 G CA -0.742 44.457 45.100 0.165 0.000 0.785 47 G HN 0.165 nan 8.290 nan 0.000 0.483 48 M N 0.139 119.874 119.600 0.225 0.000 2.359 48 M HA 0.733 5.216 4.480 0.005 0.000 0.322 48 M C -0.612 175.993 176.300 0.508 0.000 1.166 48 M CA -0.973 54.467 55.300 0.234 0.000 1.067 48 M CB 0.593 33.216 32.600 0.038 0.000 1.523 48 M HN 0.637 nan 8.290 nan 0.000 0.467 49 F N -0.557 119.590 119.950 0.329 0.000 2.690 49 F HA 0.613 5.142 4.527 0.003 0.000 0.311 49 F C -3.045 172.416 175.800 -0.565 0.000 1.111 49 F CA -2.070 55.881 58.000 -0.082 0.000 1.003 49 F CB 0.837 39.726 39.000 -0.185 0.000 1.283 49 F HN 0.323 nan 8.300 nan 0.000 0.442 50 P HA 0.057 nan 4.420 nan 0.000 0.267 50 P C -0.094 176.841 177.300 -0.609 0.000 1.209 50 P CA 0.236 62.432 63.100 -1.506 0.000 0.763 50 P CB 1.095 31.691 31.700 -1.839 0.000 0.816 51 D N 2.457 122.567 120.400 -0.484 0.000 2.348 51 D HA -0.158 4.485 4.640 0.005 0.000 0.216 51 D C 0.837 177.115 176.300 -0.038 0.000 0.970 51 D CA 0.753 54.613 54.000 -0.234 0.000 0.889 51 D CB -0.779 39.878 40.800 -0.239 0.000 0.912 51 D HN 0.295 nan 8.370 nan 0.000 0.524 52 N N -0.101 118.610 118.700 0.018 0.000 2.295 52 N HA -0.004 4.739 4.740 0.005 0.000 0.221 52 N C -0.304 175.241 175.510 0.058 0.000 1.129 52 N CA -0.284 52.786 53.050 0.034 0.000 0.836 52 N CB -0.380 38.074 38.487 -0.055 0.000 1.040 52 N HN 0.171 nan 8.380 nan 0.000 0.494 53 F N 0.178 120.074 119.950 -0.090 0.000 2.746 53 F HA 0.252 4.782 4.527 0.005 0.000 0.320 53 F C 0.837 176.725 175.800 0.147 0.000 1.097 53 F CA -0.678 57.337 58.000 0.024 0.000 1.195 53 F CB 0.513 39.494 39.000 -0.032 0.000 1.056 53 F HN -0.054 nan 8.300 nan 0.000 0.562 54 V N -2.253 117.843 119.914 0.304 0.000 3.119 54 V HA 0.668 4.791 4.120 0.005 0.000 0.311 54 V C -0.980 175.306 176.094 0.320 0.000 1.259 54 V CA -1.086 61.395 62.300 0.303 0.000 1.067 54 V CB 2.393 34.401 31.823 0.309 0.000 1.123 54 V HN -0.043 nan 8.190 nan 0.000 0.463 55 K N 0.523 121.145 120.400 0.370 0.000 2.513 55 K HA 0.427 4.750 4.320 0.005 0.000 0.251 55 K C -0.948 175.706 176.600 0.089 0.000 0.939 55 K CA -0.432 55.998 56.287 0.237 0.000 0.793 55 K CB 2.484 35.052 32.500 0.112 0.000 1.241 55 K HN 1.029 nan 8.250 nan 0.000 0.431 56 E N 3.732 123.817 120.200 -0.193 0.000 2.331 56 E HA 0.127 4.480 4.350 0.005 0.000 0.272 56 E C -0.806 175.569 176.600 -0.374 0.000 1.036 56 E CA -0.651 55.279 56.400 -0.782 0.000 0.864 56 E CB 0.801 30.119 29.700 -0.637 0.000 1.035 56 E HN 0.465 nan 8.360 nan 0.000 0.408 57 I N 4.223 124.569 120.570 -0.373 0.000 2.371 57 I HA 0.163 4.336 4.170 0.005 0.000 0.290 57 I C -0.174 175.857 176.117 -0.143 0.000 1.028 57 I CA 0.427 61.619 61.300 -0.180 0.000 1.345 57 I CB 0.472 38.397 38.000 -0.125 0.000 1.407 57 I HN 0.594 nan 8.210 nan 0.000 0.501 58 K N 5.423 125.768 120.400 -0.092 0.000 3.794 58 K HA 0.901 5.224 4.320 0.005 0.000 0.302 58 K C -0.272 176.303 176.600 -0.042 0.000 0.990 58 K CA -0.423 55.825 56.287 -0.065 0.000 1.564 58 K CB 0.597 33.064 32.500 -0.055 0.000 3.353 58 K HN 0.531 nan 8.250 nan 0.000 1.009 59 R N 0.000 120.481 120.500 -0.032 0.000 2.786 59 R HA 0.000 4.343 4.340 0.005 0.000 0.208 59 R CA 0.000 nan 56.100 nan 0.000 0.921 59 R CB 0.000 nan 30.300 nan 0.000 0.687 59 R HN 0.000 nan 8.270 nan 0.000 0.535