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 2j6k_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD DATA SEQUENCE NFVKEIK 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 0.000 176.221 176.094 0.212 0.000 1.182 2 V CA 0.000 62.384 62.300 0.140 0.000 1.235 2 V CB 0.000 31.935 31.823 0.187 0.000 1.184 3 D N 2.472 122.973 120.400 0.170 0.000 2.217 3 D HA 0.684 5.324 4.640 -0.000 0.000 0.248 3 D C -0.931 175.538 176.300 0.280 0.000 1.008 3 D CA -0.015 54.115 54.000 0.216 0.000 0.914 3 D CB 1.908 42.773 40.800 0.109 0.000 1.182 3 D HN 0.488 nan 8.370 nan 0.000 0.451 4 Y N -0.228 120.103 120.300 0.052 0.000 2.499 4 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 4 Y C 0.348 176.254 175.900 0.010 0.000 0.987 4 Y CA -1.270 56.859 58.100 0.048 0.000 1.044 4 Y CB 1.789 40.309 38.460 0.100 0.000 1.245 4 Y HN 0.169 nan 8.280 nan 0.000 0.461 5 I N 0.168 120.810 120.570 0.119 0.000 2.488 5 I HA 0.555 4.725 4.170 -0.000 0.000 0.299 5 I C -0.817 175.337 176.117 0.061 0.000 0.984 5 I CA -1.031 60.302 61.300 0.055 0.000 1.250 5 I CB 1.227 39.231 38.000 0.006 0.000 1.389 5 I HN 0.170 nan 8.210 nan 0.000 0.488 6 V N 5.413 125.335 119.914 0.014 0.000 2.461 6 V HA 0.138 4.258 4.120 -0.000 0.000 0.275 6 V C 0.914 177.003 176.094 -0.009 0.000 1.047 6 V CA 0.064 62.375 62.300 0.017 0.000 0.955 6 V CB 0.742 32.557 31.823 -0.013 0.000 0.988 6 V HN 0.862 nan 8.190 nan 0.000 0.471 7 E N 3.110 123.307 120.200 -0.006 0.000 2.389 7 E HA 0.160 4.510 4.350 -0.000 0.000 0.199 7 E C -0.935 175.354 176.600 -0.518 0.000 0.978 7 E CA 0.462 56.703 56.400 -0.266 0.000 0.912 7 E CB 0.718 30.229 29.700 -0.315 0.000 0.907 7 E HN 0.732 nan 8.360 nan 0.000 0.494 8 Y N 0.613 120.978 120.300 0.108 0.000 2.433 8 Y HA 0.187 4.737 4.550 -0.000 0.000 0.337 8 Y C -0.467 175.627 175.900 0.325 0.000 1.026 8 Y CA -1.432 56.761 58.100 0.156 0.000 1.037 8 Y CB 1.274 39.741 38.460 0.011 0.000 1.245 8 Y HN -0.211 nan 8.280 nan 0.000 0.443 9 D N 1.954 122.581 120.400 0.379 0.000 2.525 9 D HA -0.032 4.608 4.640 -0.000 0.000 0.235 9 D C -0.957 175.581 176.300 0.397 0.000 1.137 9 D CA 1.007 55.180 54.000 0.288 0.000 0.868 9 D CB 0.478 41.387 40.800 0.182 0.000 1.180 9 D HN 0.531 nan 8.370 nan 0.000 0.465 10 Y N 0.779 121.105 120.300 0.044 0.000 2.524 10 Y HA 0.257 4.807 4.550 -0.000 0.000 0.347 10 Y C -1.321 174.528 175.900 -0.085 0.000 1.005 10 Y CA -0.943 57.056 58.100 -0.167 0.000 1.025 10 Y CB 1.788 39.904 38.460 -0.573 0.000 1.275 10 Y HN 0.131 nan 8.280 nan 0.000 0.460 11 D N 4.204 124.048 120.400 -0.926 0.000 2.344 11 D HA 0.443 5.083 4.640 -0.000 0.000 0.239 11 D C -0.658 175.161 176.300 -0.803 0.000 1.064 11 D CA -0.181 53.453 54.000 -0.610 0.000 0.829 11 D CB 1.794 42.381 40.800 -0.355 0.000 1.129 11 D HN 0.798 nan 8.370 nan 0.000 0.506 12 A N 1.951 124.587 122.820 -0.307 0.000 2.540 12 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 12 A C 1.120 178.666 177.584 -0.063 0.000 1.061 12 A CA 0.007 52.011 52.037 -0.055 0.000 0.758 12 A CB 0.515 19.552 19.000 0.062 0.000 0.991 12 A HN 0.472 nan 8.150 nan 0.000 0.502 13 V N 2.631 122.577 119.914 0.054 0.000 3.523 13 V HA 0.114 4.234 4.120 -0.000 0.000 0.255 13 V C 0.825 176.983 176.094 0.107 0.000 1.226 13 V CA 0.904 63.242 62.300 0.063 0.000 1.092 13 V CB -0.348 31.542 31.823 0.111 0.000 0.817 13 V HN 0.905 nan 8.190 nan 0.000 0.458 14 H N -0.374 118.715 119.070 0.031 0.000 2.747 14 H HA 0.261 4.817 4.556 -0.000 0.000 0.371 14 H C 0.098 175.438 175.328 0.020 0.000 1.161 14 H CA -0.482 55.572 56.048 0.010 0.000 1.167 14 H CB 2.394 32.147 29.762 -0.015 0.000 1.732 14 H HN 0.034 nan 8.280 nan 0.000 0.544 15 D N 1.388 121.700 120.400 -0.146 0.000 2.182 15 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 15 D C 0.617 176.985 176.300 0.113 0.000 0.986 15 D CA 1.206 55.193 54.000 -0.023 0.000 0.847 15 D CB 0.104 40.848 40.800 -0.094 0.000 0.942 15 D HN 0.522 nan 8.370 nan 0.000 0.467 16 D N 0.335 120.899 120.400 0.272 0.000 2.349 16 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 16 D C 0.211 176.608 176.300 0.162 0.000 1.029 16 D CA 0.236 54.348 54.000 0.187 0.000 0.879 16 D CB 0.116 41.006 40.800 0.150 0.000 0.906 16 D HN 0.325 nan 8.370 nan 0.000 0.528 17 E N 0.016 120.341 120.200 0.208 0.000 2.248 17 E HA 0.436 4.786 4.350 -0.000 0.000 0.272 17 E C -0.221 176.528 176.600 0.248 0.000 1.008 17 E CA -0.674 55.885 56.400 0.266 0.000 0.856 17 E CB 1.955 31.870 29.700 0.359 0.000 1.120 17 E HN 0.002 nan 8.360 nan 0.000 0.397 18 L N 1.556 122.966 121.223 0.312 0.000 2.307 18 L HA 0.292 4.632 4.340 -0.000 0.000 0.282 18 L C -0.057 176.941 176.870 0.213 0.000 1.051 18 L CA -0.531 54.442 54.840 0.221 0.000 0.804 18 L CB 1.497 43.675 42.059 0.197 0.000 1.197 18 L HN 0.479 nan 8.230 nan 0.000 0.431 19 T N 4.674 119.290 114.554 0.104 0.000 2.729 19 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 19 T C -0.043 174.677 174.700 0.032 0.000 0.928 19 T CA -0.230 61.900 62.100 0.051 0.000 1.045 19 T CB 0.184 69.050 68.868 -0.003 0.000 0.902 19 T HN 0.413 nan 8.240 nan 0.000 0.500 20 I N 0.365 120.961 120.570 0.043 0.000 2.693 20 I HA 0.828 4.998 4.170 -0.000 0.000 0.303 20 I C -0.585 175.550 176.117 0.030 0.000 1.025 20 I CA -1.341 59.956 61.300 -0.005 0.000 1.086 20 I CB 1.927 39.867 38.000 -0.100 0.000 1.268 20 I HN 0.191 nan 8.210 nan 0.000 0.440 21 R N 3.231 123.738 120.500 0.012 0.000 2.750 21 R HA 0.489 4.829 4.340 -0.000 0.000 0.281 21 R C -1.067 175.243 176.300 0.017 0.000 0.972 21 R CA -1.119 54.998 56.100 0.028 0.000 0.912 21 R CB 2.437 32.746 30.300 0.015 0.000 1.187 21 R HN 0.621 nan 8.270 nan 0.000 0.464 22 V N 2.178 122.105 119.914 0.021 0.000 2.678 22 V HA 0.022 4.142 4.120 -0.000 0.000 0.304 22 V C 1.617 177.697 176.094 -0.023 0.000 1.086 22 V CA 2.058 64.350 62.300 -0.014 0.000 1.246 22 V CB 0.152 31.955 31.823 -0.033 0.000 0.861 22 V HN 1.119 nan 8.190 nan 0.000 0.491 23 G N 3.271 112.052 108.800 -0.031 0.000 2.258 23 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.233 23 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.233 23 G C 0.091 174.979 174.900 -0.019 0.000 1.006 23 G CA 0.129 45.213 45.100 -0.026 0.000 0.620 23 G HN 0.679 nan 8.290 nan 0.000 0.511 24 E N 0.960 121.148 120.200 -0.020 0.000 2.392 24 E HA 0.378 4.728 4.350 -0.000 0.000 0.264 24 E C 0.346 176.934 176.600 -0.020 0.000 1.024 24 E CA -0.161 56.226 56.400 -0.022 0.000 0.903 24 E CB 0.848 30.529 29.700 -0.032 0.000 0.963 24 E HN 0.281 nan 8.360 nan 0.000 0.432 25 I N 4.355 124.920 120.570 -0.009 0.000 2.304 25 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 25 I C 0.076 176.195 176.117 0.004 0.000 1.018 25 I CA -0.597 60.709 61.300 0.010 0.000 1.260 25 I CB 0.455 38.468 38.000 0.021 0.000 1.390 25 I HN 0.310 nan 8.210 nan 0.000 0.475 26 I N 7.017 127.588 120.570 0.001 0.000 2.416 26 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 26 I C 0.815 176.983 176.117 0.085 0.000 1.051 26 I CA -0.255 61.043 61.300 -0.003 0.000 1.375 26 I CB 0.308 38.249 38.000 -0.098 0.000 1.407 26 I HN 0.593 nan 8.210 nan 0.000 0.516 27 R N 4.983 125.528 120.500 0.076 0.000 2.540 27 R HA 0.351 4.691 4.340 -0.000 0.000 0.287 27 R C 0.041 176.400 176.300 0.098 0.000 0.980 27 R CA -0.699 55.455 56.100 0.091 0.000 0.966 27 R CB 1.029 31.367 30.300 0.063 0.000 1.106 27 R HN 0.783 nan 8.270 nan 0.000 0.480 28 N N 0.729 119.490 118.700 0.102 0.000 2.708 28 N HA -0.162 4.577 4.740 -0.000 0.000 0.255 28 N C -1.139 174.424 175.510 0.088 0.000 1.046 28 N CA 0.016 53.119 53.050 0.088 0.000 0.715 28 N CB -0.170 38.355 38.487 0.064 0.000 0.895 28 N HN 0.422 nan 8.380 nan 0.000 0.545 29 V N 1.434 121.414 119.914 0.111 0.000 2.614 29 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 29 V C 0.612 176.714 176.094 0.014 0.000 1.049 29 V CA 0.573 62.898 62.300 0.042 0.000 1.038 29 V CB 1.441 33.225 31.823 -0.064 0.000 0.980 29 V HN 0.226 nan 8.190 nan 0.000 0.481 30 K N 3.670 124.044 120.400 -0.044 0.000 2.426 30 K HA 0.501 4.820 4.320 -0.000 0.000 0.251 30 K C -0.844 175.711 176.600 -0.076 0.000 0.941 30 K CA -1.027 55.241 56.287 -0.032 0.000 0.808 30 K CB 1.914 34.405 32.500 -0.015 0.000 1.265 30 K HN 0.408 nan 8.250 nan 0.000 0.432 31 K N 2.245 122.620 120.400 -0.040 0.000 2.326 31 K HA 0.278 4.598 4.320 -0.000 0.000 0.275 31 K C -0.159 176.415 176.600 -0.043 0.000 1.018 31 K CA -0.075 56.186 56.287 -0.043 0.000 0.962 31 K CB 0.471 32.966 32.500 -0.007 0.000 0.953 31 K HN 0.446 nan 8.250 nan 0.000 0.475 32 L N 2.028 123.224 121.223 -0.044 0.000 2.322 32 L HA 0.185 4.525 4.340 -0.000 0.000 0.269 32 L C 2.011 178.871 176.870 -0.018 0.000 1.012 32 L CA -0.593 54.225 54.840 -0.036 0.000 0.815 32 L CB 1.534 43.567 42.059 -0.043 0.000 1.295 32 L HN 0.616 nan 8.230 nan 0.000 0.438 33 Q N 0.002 119.787 119.800 -0.026 0.000 2.181 33 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 33 Q C -0.287 175.705 176.000 -0.013 0.000 0.980 33 Q CA 1.106 56.897 55.803 -0.021 0.000 0.862 33 Q CB -0.358 28.362 28.738 -0.029 0.000 0.905 33 Q HN 0.523 nan 8.270 nan 0.000 0.429 34 E N 2.452 122.640 120.200 -0.020 0.000 2.328 34 E HA 0.020 4.370 4.350 -0.000 0.000 0.265 34 E C -0.551 176.104 176.600 0.092 0.000 1.057 34 E CA 0.050 56.452 56.400 0.004 0.000 0.916 34 E CB 0.487 30.143 29.700 -0.074 0.000 0.993 34 E HN 0.106 nan 8.360 nan 0.000 0.446 35 E N 1.811 122.066 120.200 0.092 0.000 2.417 35 E HA 0.061 4.411 4.350 -0.000 0.000 0.261 35 E C 0.843 177.550 176.600 0.177 0.000 1.000 35 E CA 0.954 57.413 56.400 0.098 0.000 0.919 35 E CB 0.619 30.359 29.700 0.066 0.000 0.955 35 E HN 0.776 nan 8.360 nan 0.000 0.455 36 G N 3.829 112.679 108.800 0.083 0.000 2.176 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 36 G C -0.484 174.253 174.900 -0.273 0.000 0.986 36 G CA 0.043 45.111 45.100 -0.053 0.000 0.643 36 G HN 0.458 nan 8.290 nan 0.000 0.522 37 W N -0.035 121.182 121.300 -0.138 0.000 2.819 37 W HA 0.805 5.465 4.660 -0.000 0.000 0.337 37 W C 0.136 176.456 176.519 -0.331 0.000 1.077 37 W CA -0.981 56.222 57.345 -0.237 0.000 1.226 37 W CB 1.346 30.679 29.460 -0.211 0.000 1.419 37 W HN 0.085 nan 8.180 nan 0.000 0.502 38 L N 1.500 122.486 121.223 -0.395 0.000 2.301 38 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 38 L C -0.408 175.997 176.870 -0.774 0.000 1.016 38 L CA -1.250 53.225 54.840 -0.607 0.000 0.821 38 L CB 2.250 43.835 42.059 -0.789 0.000 1.346 38 L HN 0.406 nan 8.230 nan 0.000 0.429 39 E N 0.048 119.975 120.200 -0.455 0.000 2.222 39 E HA 0.735 5.085 4.350 -0.000 0.000 0.267 39 E C -0.960 175.612 176.600 -0.046 0.000 0.884 39 E CA -0.508 55.755 56.400 -0.229 0.000 0.764 39 E CB 2.274 31.915 29.700 -0.098 0.000 1.169 39 E HN 0.719 nan 8.360 nan 0.000 0.413 40 G N 2.403 111.319 108.800 0.194 0.000 2.606 40 G HA2 0.257 4.217 3.960 -0.000 0.000 0.300 40 G HA3 0.257 4.217 3.960 -0.000 0.000 0.300 40 G C -1.627 173.391 174.900 0.198 0.000 1.360 40 G CA -0.757 44.485 45.100 0.237 0.000 0.783 40 G HN 0.545 nan 8.290 nan 0.000 0.484 41 E N -0.715 119.563 120.200 0.130 0.000 2.158 41 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 41 E C -1.666 174.967 176.600 0.055 0.000 0.911 41 E CA -0.722 55.728 56.400 0.083 0.000 0.767 41 E CB 1.796 31.534 29.700 0.063 0.000 1.120 41 E HN 0.443 nan 8.360 nan 0.000 0.405 42 L N 5.172 126.419 121.223 0.040 0.000 2.438 42 L HA 0.418 4.758 4.340 -0.000 0.000 0.270 42 L C -0.816 176.065 176.870 0.018 0.000 0.972 42 L CA -0.261 54.587 54.840 0.013 0.000 0.831 42 L CB 1.577 43.627 42.059 -0.016 0.000 1.273 42 L HN 0.787 nan 8.230 nan 0.000 0.405 43 N N 4.147 122.855 118.700 0.013 0.000 2.705 43 N HA -0.172 4.568 4.740 -0.000 0.000 0.255 43 N C 0.906 176.427 175.510 0.018 0.000 1.008 43 N CA 1.819 54.877 53.050 0.013 0.000 0.742 43 N CB -0.984 37.508 38.487 0.009 0.000 0.906 43 N HN 1.543 nan 8.380 nan 0.000 0.541 44 G N -0.847 107.965 108.800 0.021 0.000 2.184 44 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.264 44 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.264 44 G C 0.122 175.038 174.900 0.027 0.000 0.975 44 G CA 0.732 45.845 45.100 0.023 0.000 0.642 44 G HN 0.834 nan 8.290 nan 0.000 0.536 45 R N -0.149 120.371 120.500 0.033 0.000 2.670 45 R HA 0.683 5.023 4.340 -0.000 0.000 0.289 45 R C -0.112 176.223 176.300 0.057 0.000 0.965 45 R CA -0.935 55.189 56.100 0.041 0.000 0.899 45 R CB 0.936 31.260 30.300 0.040 0.000 1.173 45 R HN 0.207 nan 8.270 nan 0.000 0.456 46 R N 1.315 121.852 120.500 0.062 0.000 2.532 46 R HA 0.596 4.936 4.340 -0.000 0.000 0.295 46 R C -0.587 175.772 176.300 0.098 0.000 0.968 46 R CA -0.564 55.585 56.100 0.082 0.000 0.916 46 R CB 2.132 32.470 30.300 0.063 0.000 1.124 46 R HN 0.847 nan 8.270 nan 0.000 0.463 47 G N 1.719 110.605 108.800 0.144 0.000 2.608 47 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 47 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 47 G C -0.972 174.056 174.900 0.213 0.000 1.425 47 G CA -0.976 44.221 45.100 0.161 0.000 0.787 47 G HN 0.448 nan 8.290 nan 0.000 0.484 48 M N -0.244 119.459 119.600 0.172 0.000 2.471 48 M HA 0.915 5.395 4.480 -0.000 0.000 0.309 48 M C -0.479 176.032 176.300 0.353 0.000 1.186 48 M CA -0.573 54.792 55.300 0.109 0.000 1.008 48 M CB 1.340 33.963 32.600 0.040 0.000 1.551 48 M HN 0.687 nan 8.290 nan 0.000 0.477 49 F N -2.771 117.314 119.950 0.225 0.000 2.744 49 F HA 0.783 5.310 4.527 -0.000 0.000 0.311 49 F C -3.357 172.117 175.800 -0.544 0.000 1.144 49 F CA -2.469 55.442 58.000 -0.147 0.000 0.938 49 F CB 0.190 39.079 39.000 -0.185 0.000 1.292 49 F HN 0.288 nan 8.300 nan 0.000 0.444 50 P HA 0.239 nan 4.420 nan 0.000 0.282 50 P C -0.243 176.852 177.300 -0.341 0.000 1.249 50 P CA -0.155 62.242 63.100 -1.172 0.000 0.806 50 P CB 1.023 32.006 31.700 -1.196 0.000 0.984 51 D N 0.887 121.113 120.400 -0.291 0.000 2.347 51 D HA -0.127 4.513 4.640 -0.000 0.000 0.215 51 D C 0.685 177.031 176.300 0.076 0.000 0.976 51 D CA 0.809 54.780 54.000 -0.048 0.000 0.884 51 D CB -0.878 39.886 40.800 -0.061 0.000 0.915 51 D HN 0.245 nan 8.370 nan 0.000 0.526 52 N N 0.125 118.851 118.700 0.043 0.000 2.398 52 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 52 N C 0.533 176.028 175.510 -0.025 0.000 1.122 52 N CA -0.001 53.038 53.050 -0.020 0.000 0.866 52 N CB -0.777 37.612 38.487 -0.163 0.000 0.970 52 N HN 0.181 nan 8.380 nan 0.000 0.462 53 F N 0.782 120.753 119.950 0.035 0.000 2.765 53 F HA 0.214 4.741 4.527 0.000 0.000 0.302 53 F C 0.961 176.894 175.800 0.222 0.000 1.111 53 F CA -0.392 57.714 58.000 0.178 0.000 1.359 53 F CB 0.307 39.349 39.000 0.070 0.000 1.097 53 F HN -0.101 nan 8.300 nan 0.000 0.577 54 V N -2.713 117.406 119.914 0.341 0.000 3.159 54 V HA 0.589 4.709 4.120 -0.000 0.000 0.308 54 V C -0.941 175.340 176.094 0.310 0.000 1.190 54 V CA -1.242 61.243 62.300 0.308 0.000 1.037 54 V CB 2.326 34.365 31.823 0.361 0.000 1.060 54 V HN -0.069 nan 8.190 nan 0.000 0.437 55 K N 1.113 121.661 120.400 0.246 0.000 2.482 55 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 55 K C -0.609 175.830 176.600 -0.268 0.000 0.936 55 K CA -0.441 55.877 56.287 0.052 0.000 0.791 55 K CB 2.524 35.025 32.500 0.001 0.000 1.213 55 K HN 1.033 nan 8.250 nan 0.000 0.428 56 E N 4.164 123.946 120.200 -0.697 0.000 2.415 56 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 56 E C -0.553 175.780 176.600 -0.445 0.000 0.995 56 E CA -0.033 55.708 56.400 -1.099 0.000 0.915 56 E CB 0.500 29.739 29.700 -0.767 0.000 0.951 56 E HN 0.420 nan 8.360 nan 0.000 0.449 57 I N 5.160 125.533 120.570 -0.328 0.000 2.371 57 I HA 0.156 4.325 4.170 -0.000 0.000 0.290 57 I C 0.474 176.521 176.117 -0.117 0.000 1.028 57 I CA 0.026 61.237 61.300 -0.148 0.000 1.345 57 I CB 0.860 38.816 38.000 -0.073 0.000 1.407 57 I HN 0.435 nan 8.210 nan 0.000 0.501 58 K N 0.000 120.348 120.400 -0.086 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 58 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543