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 3ag4_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.006 0.000 0.967 1 F CA 0.000 58.004 58.000 0.006 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 E N 0.463 120.782 120.200 0.199 0.000 2.244 2 E HA 0.284 4.634 4.350 0.000 0.000 0.266 2 E C -1.133 175.536 176.600 0.115 0.000 0.914 2 E CA -1.236 55.235 56.400 0.117 0.000 0.794 2 E CB 2.013 31.750 29.700 0.062 0.000 1.210 2 E HN 0.409 nan 8.360 nan 0.000 0.414 3 N N 2.198 120.945 118.700 0.078 0.000 2.402 3 N HA 0.002 4.742 4.740 0.000 0.000 0.259 3 N C -0.277 175.267 175.510 0.057 0.000 1.167 3 N CA 0.119 53.207 53.050 0.063 0.000 0.949 3 N CB 0.306 38.819 38.487 0.044 0.000 1.212 3 N HN 0.288 nan 8.380 nan 0.000 0.493 4 R N 3.135 123.674 120.500 0.065 0.000 2.515 4 R HA 0.133 4.473 4.340 0.000 0.000 0.294 4 R C 1.219 177.554 176.300 0.058 0.000 1.021 4 R CA -0.200 55.935 56.100 0.057 0.000 1.081 4 R CB -0.554 29.785 30.300 0.065 0.000 1.263 4 R HN 0.340 nan 8.270 nan 0.000 0.557 5 V N 1.022 120.967 119.914 0.052 0.000 2.332 5 V HA -0.269 3.851 4.120 0.000 0.000 0.248 5 V C 2.526 178.654 176.094 0.056 0.000 1.055 5 V CA 2.172 64.504 62.300 0.052 0.000 1.038 5 V CB -0.670 31.175 31.823 0.036 0.000 0.651 5 V HN 0.332 nan 8.190 nan 0.000 0.450 6 A N -0.177 122.670 122.820 0.044 0.000 1.948 6 A HA -0.309 4.011 4.320 0.000 0.000 0.220 6 A C 2.167 179.777 177.584 0.044 0.000 1.177 6 A CA 2.261 54.321 52.037 0.039 0.000 0.636 6 A CB -0.492 18.525 19.000 0.029 0.000 0.815 6 A HN 0.676 nan 8.150 nan 0.000 0.449 7 E N -0.575 119.652 120.200 0.045 0.000 2.072 7 E HA -0.141 4.209 4.350 0.000 0.000 0.191 7 E C 1.921 178.554 176.600 0.055 0.000 0.985 7 E CA 0.992 57.415 56.400 0.038 0.000 0.801 7 E CB -0.089 29.632 29.700 0.034 0.000 0.750 7 E HN 0.360 nan 8.360 nan 0.000 0.452 8 K N 0.944 121.402 120.400 0.098 0.000 2.148 8 K HA -0.103 4.217 4.320 0.000 0.000 0.204 8 K C 2.085 178.829 176.600 0.241 0.000 1.050 8 K CA 0.929 57.331 56.287 0.192 0.000 0.942 8 K CB -0.145 32.494 32.500 0.231 0.000 0.724 8 K HN 0.215 nan 8.250 nan 0.000 0.446 9 Q N 0.692 120.581 119.800 0.148 0.000 2.050 9 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 9 Q C 2.208 178.267 176.000 0.100 0.000 0.980 9 Q CA 1.545 57.425 55.803 0.128 0.000 0.840 9 Q CB -0.069 28.714 28.738 0.074 0.000 0.898 9 Q HN 0.222 nan 8.270 nan 0.000 0.424 10 K N 0.488 120.921 120.400 0.055 0.000 2.009 10 K HA -0.212 4.108 4.320 0.000 0.000 0.210 10 K C 2.096 178.685 176.600 -0.017 0.000 1.049 10 K CA 1.195 57.493 56.287 0.019 0.000 0.929 10 K CB -0.192 32.311 32.500 0.005 0.000 0.714 10 K HN 0.108 nan 8.250 nan 0.000 0.440 11 L N 0.617 121.807 121.223 -0.055 0.000 2.012 11 L HA -0.123 4.217 4.340 0.000 0.000 0.210 11 L C 1.805 178.488 176.870 -0.312 0.000 1.073 11 L CA 1.795 56.503 54.840 -0.219 0.000 0.748 11 L CB -0.598 41.256 42.059 -0.343 0.000 0.891 11 L HN 0.162 nan 8.230 nan 0.000 0.431 12 F N -0.695 119.253 119.950 -0.003 0.000 2.748 12 F HA 0.005 4.532 4.527 0.000 0.000 0.299 12 F C 2.177 177.974 175.800 -0.005 0.000 1.154 12 F CA 0.573 58.570 58.000 -0.005 0.000 1.446 12 F CB -0.235 38.765 39.000 -0.001 0.000 1.112 12 F HN 0.259 nan 8.300 nan 0.000 0.584 13 Q N -0.183 119.678 119.800 0.101 0.000 2.282 13 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 13 Q C 0.421 176.430 176.000 0.015 0.000 0.878 13 Q CA -0.153 55.686 55.803 0.060 0.000 0.944 13 Q CB 0.240 29.010 28.738 0.053 0.000 1.100 13 Q HN 0.332 nan 8.270 nan 0.000 0.509 14 E N 2.132 122.321 120.200 -0.020 0.000 2.558 14 E HA -0.124 4.226 4.350 0.000 0.000 0.255 14 E C -0.716 175.870 176.600 -0.024 0.000 0.968 14 E CA -0.028 56.351 56.400 -0.035 0.000 0.939 14 E CB 0.411 30.069 29.700 -0.071 0.000 0.921 14 E HN -0.033 nan 8.360 nan 0.000 0.477 15 D N 3.713 124.102 120.400 -0.017 0.000 2.470 15 D HA 0.018 4.658 4.640 0.000 0.000 0.226 15 D C -0.052 176.237 176.300 -0.020 0.000 1.196 15 D CA -0.141 53.851 54.000 -0.012 0.000 0.979 15 D CB -0.104 40.691 40.800 -0.008 0.000 1.059 15 D HN 0.441 nan 8.370 nan 0.000 0.515 16 N N 2.019 120.704 118.700 -0.025 0.000 2.160 16 N HA 0.146 4.886 4.740 0.000 0.000 0.226 16 N C 1.309 176.802 175.510 -0.029 0.000 1.256 16 N CA 0.115 53.146 53.050 -0.031 0.000 0.890 16 N CB 0.413 38.872 38.487 -0.045 0.000 1.116 16 N HN 0.309 nan 8.380 nan 0.000 0.517 17 G N 0.451 109.239 108.800 -0.021 0.000 2.184 17 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 17 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 17 G C -0.268 174.614 174.900 -0.029 0.000 0.975 17 G CA 0.536 45.624 45.100 -0.020 0.000 0.642 17 G HN 0.351 nan 8.290 nan 0.000 0.536 18 L N 2.629 123.828 121.223 -0.040 0.000 2.380 18 L HA 0.360 4.700 4.340 0.000 0.000 0.273 18 L C -0.992 175.848 176.870 -0.050 0.000 1.138 18 L CA -1.764 53.036 54.840 -0.067 0.000 0.832 18 L CB 0.564 42.573 42.059 -0.083 0.000 1.124 18 L HN 0.048 nan 8.230 nan 0.000 0.454 19 P HA -0.021 nan 4.420 nan 0.000 0.274 19 P C 0.713 177.996 177.300 -0.029 0.000 1.231 19 P CA -0.303 62.781 63.100 -0.028 0.000 0.790 19 P CB 1.607 33.308 31.700 0.003 0.000 0.951 20 V N 2.308 122.271 119.914 0.083 0.000 2.469 20 V HA -0.239 3.881 4.120 0.000 0.000 0.251 20 V C 2.336 178.498 176.094 0.114 0.000 1.064 20 V CA 2.210 64.577 62.300 0.112 0.000 1.066 20 V CB -1.587 30.286 31.823 0.084 0.000 0.667 20 V HN 0.691 nan 8.190 nan 0.000 0.461 21 H N -0.954 118.129 119.070 0.022 0.000 2.561 21 H HA 0.018 4.574 4.556 0.000 0.000 0.278 21 H C 1.523 176.864 175.328 0.023 0.000 1.014 21 H CA 1.206 57.265 56.048 0.018 0.000 1.211 21 H CB -0.199 29.557 29.762 -0.010 0.000 1.365 21 H HN 0.503 nan 8.280 nan 0.000 0.594 22 L N -0.163 120.867 121.223 -0.321 0.000 2.966 22 L HA 0.185 4.525 4.340 0.000 0.000 0.262 22 L C 2.009 178.823 176.870 -0.092 0.000 1.165 22 L CA -0.037 54.651 54.840 -0.254 0.000 0.978 22 L CB 0.398 42.196 42.059 -0.436 0.000 1.337 22 L HN 0.017 nan 8.230 nan 0.000 0.563 23 K N 0.815 121.222 120.400 0.010 0.000 2.486 23 K HA 0.016 4.336 4.320 0.000 0.000 0.194 23 K C 1.747 178.273 176.600 -0.122 0.000 1.033 23 K CA 0.721 57.010 56.287 0.005 0.000 1.004 23 K CB 0.170 32.759 32.500 0.148 0.000 0.798 23 K HN 0.287 nan 8.250 nan 0.000 0.495 24 G N -0.273 108.552 108.800 0.042 0.000 2.683 24 G HA2 0.280 4.240 3.960 0.000 0.000 0.213 24 G HA3 0.280 4.240 3.960 0.000 0.000 0.213 24 G C 0.481 175.335 174.900 -0.078 0.000 1.142 24 G CA 0.351 45.417 45.100 -0.055 0.000 0.793 24 G HN 0.532 nan 8.290 nan 0.000 0.534 25 G N -1.372 107.396 108.800 -0.053 0.000 2.270 25 G HA2 0.372 4.332 3.960 0.000 0.000 0.268 25 G HA3 0.372 4.332 3.960 0.000 0.000 0.268 25 G C 0.872 175.761 174.900 -0.017 0.000 1.312 25 G CA 0.286 45.357 45.100 -0.048 0.000 1.050 25 G HN 0.884 nan 8.290 nan 0.000 0.474 26 A N -1.072 121.742 122.820 -0.010 0.000 1.969 26 A HA 0.181 4.501 4.320 0.000 0.000 0.218 26 A C 2.487 180.086 177.584 0.026 0.000 1.169 26 A CA 3.092 55.132 52.037 0.005 0.000 0.635 26 A CB -1.063 17.938 19.000 0.002 0.000 0.810 26 A HN 1.381 nan 8.150 nan 0.000 0.445 27 T N 0.535 115.107 114.554 0.030 0.000 2.788 27 T HA -0.134 4.216 4.350 0.000 0.000 0.268 27 T C 1.392 176.132 174.700 0.067 0.000 1.044 27 T CA 1.569 63.696 62.100 0.045 0.000 1.139 27 T CB -0.424 68.472 68.868 0.046 0.000 0.867 27 T HN 0.478 nan 8.240 nan 0.000 0.454 28 D N 1.179 121.619 120.400 0.067 0.000 2.144 28 D HA -0.059 4.581 4.640 0.000 0.000 0.199 28 D C 2.138 178.511 176.300 0.123 0.000 0.984 28 D CA 0.742 54.797 54.000 0.092 0.000 0.834 28 D CB -0.421 40.415 40.800 0.059 0.000 0.955 28 D HN 0.421 nan 8.370 nan 0.000 0.465 29 N N 0.357 119.111 118.700 0.090 0.000 2.142 29 N HA -0.056 4.684 4.740 0.000 0.000 0.186 29 N C 2.098 177.721 175.510 0.189 0.000 1.023 29 N CA 0.552 53.684 53.050 0.136 0.000 0.852 29 N CB 0.150 38.681 38.487 0.073 0.000 0.998 29 N HN 0.241 nan 8.380 nan 0.000 0.424 30 I N 0.921 121.560 120.570 0.115 0.000 2.163 30 I HA -0.240 3.930 4.170 0.000 0.000 0.240 30 I C 2.322 178.488 176.117 0.082 0.000 1.081 30 I CA 0.671 62.021 61.300 0.083 0.000 1.353 30 I CB -0.235 37.797 38.000 0.054 0.000 1.054 30 I HN 0.046 nan 8.210 nan 0.000 0.407 31 L N 0.443 121.723 121.223 0.096 0.000 2.013 31 L HA -0.291 4.049 4.340 0.000 0.000 0.212 31 L C 2.534 179.470 176.870 0.110 0.000 1.073 31 L CA 2.018 56.911 54.840 0.090 0.000 0.753 31 L CB -1.141 40.980 42.059 0.102 0.000 0.890 31 L HN 0.302 nan 8.230 nan 0.000 0.432 32 Y N 0.205 120.539 120.300 0.057 0.000 2.128 32 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 32 Y C 2.675 178.605 175.900 0.050 0.000 1.154 32 Y CA 1.981 60.124 58.100 0.071 0.000 1.149 32 Y CB -0.252 38.277 38.460 0.115 0.000 0.976 32 Y HN 0.113 nan 8.280 nan 0.000 0.505 33 R N -0.510 119.910 120.500 -0.133 0.000 2.115 33 R HA -0.079 4.261 4.340 0.000 0.000 0.226 33 R C 2.251 178.450 176.300 -0.169 0.000 1.100 33 R CA 1.292 57.258 56.100 -0.224 0.000 0.980 33 R CB -0.528 29.762 30.300 -0.018 0.000 0.875 33 R HN 0.276 nan 8.270 nan 0.000 0.445 34 V N 0.476 120.338 119.914 -0.087 0.000 2.287 34 V HA -0.295 3.825 4.120 0.000 0.000 0.248 34 V C 2.018 178.056 176.094 -0.093 0.000 1.053 34 V CA 2.370 64.630 62.300 -0.067 0.000 1.027 34 V CB -0.613 31.195 31.823 -0.026 0.000 0.646 34 V HN 0.422 nan 8.190 nan 0.000 0.447 35 T N -0.562 113.925 114.554 -0.111 0.000 2.674 35 T HA -0.234 4.116 4.350 0.000 0.000 0.265 35 T C 1.925 176.539 174.700 -0.144 0.000 1.039 35 T CA 1.894 63.934 62.100 -0.099 0.000 1.150 35 T CB -0.350 68.479 68.868 -0.065 0.000 0.864 35 T HN 0.210 nan 8.240 nan 0.000 0.427 36 M N 1.333 120.766 119.600 -0.279 0.000 2.159 36 M HA -0.030 4.450 4.480 0.000 0.000 0.263 36 M C 2.301 178.508 176.300 -0.156 0.000 1.063 36 M CA 1.482 56.620 55.300 -0.269 0.000 1.110 36 M CB -1.385 30.902 32.600 -0.521 0.000 1.374 36 M HN 0.158 nan 8.290 nan 0.000 0.411 37 T N 0.588 115.055 114.554 -0.144 0.000 2.737 37 T HA -0.043 4.307 4.350 0.000 0.000 0.265 37 T C 1.902 176.568 174.700 -0.057 0.000 1.038 37 T CA 1.181 63.230 62.100 -0.085 0.000 1.144 37 T CB -0.257 68.566 68.868 -0.074 0.000 0.866 37 T HN 0.338 nan 8.240 nan 0.000 0.434 38 L N 0.473 121.661 121.223 -0.057 0.000 2.013 38 L HA -0.175 4.165 4.340 0.000 0.000 0.212 38 L C 2.881 179.741 176.870 -0.017 0.000 1.073 38 L CA 1.168 55.988 54.840 -0.034 0.000 0.753 38 L CB -0.778 41.263 42.059 -0.029 0.000 0.890 38 L HN 0.400 nan 8.230 nan 0.000 0.432 39 C N -0.398 118.886 119.300 -0.027 0.000 2.446 39 C HA -0.100 4.360 4.460 0.000 0.000 0.277 39 C C 2.761 177.754 174.990 0.004 0.000 1.275 39 C CA 0.355 59.368 59.018 -0.009 0.000 1.727 39 C CB -0.671 27.056 27.740 -0.021 0.000 2.010 39 C HN 0.420 nan 8.230 nan 0.000 0.486 40 L N 0.634 121.851 121.223 -0.010 0.000 2.072 40 L HA 0.022 4.362 4.340 0.000 0.000 0.205 40 L C 2.809 179.692 176.870 0.022 0.000 1.079 40 L CA 1.657 56.500 54.840 0.005 0.000 0.752 40 L CB -1.154 40.900 42.059 -0.008 0.000 0.906 40 L HN 0.489 nan 8.230 nan 0.000 0.436 41 G N -0.101 108.707 108.800 0.013 0.000 2.433 41 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 41 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 41 G C 1.613 176.561 174.900 0.081 0.000 1.186 41 G CA 0.721 45.837 45.100 0.026 0.000 0.779 41 G HN 0.452 nan 8.290 nan 0.000 0.543 42 G N 0.374 109.221 108.800 0.077 0.000 2.556 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 42 G C 1.856 176.843 174.900 0.145 0.000 1.156 42 G CA 1.969 47.150 45.100 0.136 0.000 0.766 42 G HN 0.413 nan 8.290 nan 0.000 0.583 43 T N 1.055 115.663 114.554 0.089 0.000 2.821 43 T HA 0.028 4.378 4.350 0.000 0.000 0.267 43 T C 2.426 177.182 174.700 0.094 0.000 1.046 43 T CA 0.888 63.032 62.100 0.073 0.000 1.139 43 T CB -0.119 68.777 68.868 0.047 0.000 0.871 43 T HN 0.170 nan 8.240 nan 0.000 0.454 44 L N -0.453 120.837 121.223 0.112 0.000 2.109 44 L HA -0.017 4.323 4.340 0.000 0.000 0.207 44 L C 2.380 179.377 176.870 0.213 0.000 1.086 44 L CA 1.115 56.033 54.840 0.130 0.000 0.760 44 L CB -0.539 41.581 42.059 0.103 0.000 0.910 44 L HN 0.200 nan 8.230 nan 0.000 0.437 45 Y N 1.203 121.545 120.300 0.069 0.000 2.165 45 Y HA -0.330 4.220 4.550 0.000 0.000 0.286 45 Y C 2.944 178.940 175.900 0.159 0.000 1.155 45 Y CA 1.356 59.521 58.100 0.107 0.000 1.164 45 Y CB -0.547 37.941 38.460 0.048 0.000 0.978 45 Y HN 0.305 nan 8.280 nan 0.000 0.513 46 S N -0.252 115.445 115.700 -0.005 0.000 2.382 46 S HA -0.223 4.247 4.470 0.000 0.000 0.228 46 S C 2.093 176.673 174.600 -0.033 0.000 1.027 46 S CA 1.602 59.745 58.200 -0.095 0.000 0.991 46 S CB -1.132 62.054 63.200 -0.023 0.000 0.823 46 S HN 0.507 nan 8.310 nan 0.000 0.469 47 L N -0.296 120.956 121.223 0.048 0.000 2.046 47 L HA -0.061 4.279 4.340 0.000 0.000 0.208 47 L C 2.667 179.599 176.870 0.104 0.000 1.077 47 L CA 1.905 56.788 54.840 0.072 0.000 0.747 47 L CB -0.839 41.277 42.059 0.095 0.000 0.896 47 L HN 0.341 nan 8.230 nan 0.000 0.432 48 Y N 0.283 120.602 120.300 0.032 0.000 2.128 48 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 48 Y C 2.692 178.630 175.900 0.063 0.000 1.154 48 Y CA 1.558 59.700 58.100 0.072 0.000 1.149 48 Y CB -0.705 37.828 38.460 0.122 0.000 0.976 48 Y HN 0.149 nan 8.280 nan 0.000 0.505 49 C N 0.522 119.712 119.300 -0.182 0.000 2.413 49 C HA -0.222 4.238 4.460 0.000 0.000 0.276 49 C C 2.883 177.853 174.990 -0.034 0.000 1.248 49 C CA 1.266 60.156 59.018 -0.213 0.000 1.742 49 C CB -1.603 25.957 27.740 -0.301 0.000 2.017 49 C HN 0.727 nan 8.230 nan 0.000 0.481 50 L N 1.004 122.211 121.223 -0.027 0.000 1.989 50 L HA -0.125 4.215 4.340 0.000 0.000 0.211 50 L C 2.605 179.495 176.870 0.032 0.000 1.071 50 L CA 2.227 57.072 54.840 0.009 0.000 0.749 50 L CB -1.101 40.959 42.059 0.003 0.000 0.890 50 L HN 0.479 nan 8.230 nan 0.000 0.431 51 G N -1.211 107.610 108.800 0.034 0.000 2.432 51 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 51 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 51 G C 1.211 176.202 174.900 0.152 0.000 1.135 51 G CA 0.674 45.839 45.100 0.108 0.000 0.767 51 G HN 0.632 nan 8.290 nan 0.000 0.550 52 W N 1.458 122.669 121.300 -0.149 0.000 2.379 52 W HA 0.155 4.815 4.660 0.000 0.000 0.307 52 W C 2.678 179.288 176.519 0.152 0.000 1.200 52 W CA 2.001 59.310 57.345 -0.060 0.000 1.297 52 W CB -0.076 29.205 29.460 -0.299 0.000 1.140 52 W HN 0.188 nan 8.180 nan 0.000 0.507 53 A N -0.633 122.324 122.820 0.228 0.000 2.119 53 A HA -0.077 4.243 4.320 0.000 0.000 0.217 53 A C 1.889 179.398 177.584 -0.125 0.000 1.153 53 A CA 1.671 53.758 52.037 0.084 0.000 0.692 53 A CB -0.884 18.230 19.000 0.190 0.000 0.799 53 A HN 0.225 nan 8.150 nan 0.000 0.458 54 S N -1.016 114.598 115.700 -0.144 0.000 2.481 54 S HA 0.171 4.641 4.470 0.000 0.000 0.231 54 S C -0.037 174.160 174.600 -0.672 0.000 0.996 54 S CA 0.433 58.406 58.200 -0.378 0.000 0.942 54 S CB -0.253 62.689 63.200 -0.431 0.000 0.768 54 S HN 0.471 nan 8.310 nan 0.000 0.520 55 F N 1.623 121.361 119.950 -0.354 0.000 2.522 55 F HA 0.456 4.983 4.527 0.000 0.000 0.324 55 F C -2.357 173.015 175.800 -0.714 0.000 1.077 55 F CA -2.766 54.964 58.000 -0.450 0.000 0.944 55 F CB 0.870 39.622 39.000 -0.414 0.000 1.175 55 F HN -0.169 nan 8.300 nan 0.000 0.468 56 P HA 0.120 nan 4.420 nan 0.000 0.271 56 P C -1.153 175.759 177.300 -0.647 0.000 1.216 56 P CA -0.139 62.718 63.100 -0.405 0.000 0.776 56 P CB 0.420 32.002 31.700 -0.196 0.000 0.881 57 H N 1.724 120.690 119.070 -0.173 0.000 2.410 57 H HA 0.186 4.742 4.556 0.000 0.000 0.232 57 H C 0.591 175.894 175.328 -0.043 0.000 1.535 57 H CA -0.743 55.233 56.048 -0.120 0.000 1.310 57 H CB 0.142 29.820 29.762 -0.140 0.000 1.518 57 H HN 0.194 nan 8.280 nan 0.000 0.545 58 K N 0.000 120.399 120.400 -0.002 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 58 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543