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 3cx5_1_I DATA FIRST_RESID 2 DATA SEQUENCE SFSSLYKTFF KRNAVFVGTI FAGAFVFQTV FDTAITSWYE NHNKGKLWKD DATA SEQUENCE VKARIAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.743 174.600 0.238 0.000 1.055 2 S CA 0.000 58.295 58.200 0.158 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 F N 3.730 123.736 119.950 0.094 0.000 2.495 3 F HA 0.557 5.084 4.527 -0.000 0.000 0.327 3 F C 1.316 177.187 175.800 0.118 0.000 1.103 3 F CA -0.303 57.747 58.000 0.083 0.000 0.949 3 F CB 2.060 41.106 39.000 0.077 0.000 1.142 3 F HN 0.687 nan 8.300 nan 0.000 0.457 4 S N 2.261 117.649 115.700 -0.520 0.000 2.359 4 S HA -0.200 4.269 4.470 -0.000 0.000 0.223 4 S C 1.984 176.300 174.600 -0.473 0.000 1.039 4 S CA 2.372 60.309 58.200 -0.438 0.000 1.042 4 S CB -0.284 62.695 63.200 -0.368 0.000 0.915 4 S HN 0.797 nan 8.310 nan 0.000 0.439 5 S N 1.215 116.317 115.700 -0.996 0.000 2.399 5 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 5 S C 1.692 176.191 174.600 -0.168 0.000 1.022 5 S CA 1.174 59.093 58.200 -0.468 0.000 0.983 5 S CB -0.501 62.488 63.200 -0.351 0.000 0.803 5 S HN 0.481 nan 8.310 nan 0.000 0.480 6 L N 0.562 121.752 121.223 -0.055 0.000 2.093 6 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 6 L C 1.967 178.979 176.870 0.236 0.000 1.085 6 L CA 1.684 56.629 54.840 0.176 0.000 0.755 6 L CB -0.780 41.480 42.059 0.336 0.000 0.904 6 L HN 0.355 nan 8.230 nan 0.000 0.435 7 Y N 0.296 120.661 120.300 0.109 0.000 2.200 7 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 7 Y C 2.388 178.383 175.900 0.158 0.000 1.137 7 Y CA 1.923 60.144 58.100 0.202 0.000 1.163 7 Y CB -0.074 38.457 38.460 0.117 0.000 0.988 7 Y HN 0.153 nan 8.280 nan 0.000 0.518 8 K N -0.589 119.890 120.400 0.132 0.000 2.147 8 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 8 K C 2.016 178.534 176.600 -0.137 0.000 1.049 8 K CA 1.875 58.174 56.287 0.019 0.000 0.936 8 K CB -0.432 32.069 32.500 0.002 0.000 0.722 8 K HN 0.516 nan 8.250 nan 0.000 0.446 9 T N -1.266 113.157 114.554 -0.219 0.000 2.915 9 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 9 T C 1.604 175.944 174.700 -0.599 0.000 1.071 9 T CA 0.959 62.815 62.100 -0.406 0.000 1.132 9 T CB -0.222 68.335 68.868 -0.518 0.000 0.878 9 T HN 0.025 nan 8.240 nan 0.000 0.479 10 F N -0.133 119.550 119.950 -0.444 0.000 2.437 10 F HA 0.431 4.958 4.527 -0.000 0.000 0.288 10 F C 1.289 176.413 175.800 -1.128 0.000 1.085 10 F CA -0.326 57.178 58.000 -0.827 0.000 1.430 10 F CB 0.160 38.508 39.000 -1.087 0.000 1.120 10 F HN 0.120 nan 8.300 nan 0.000 0.556 11 F N -1.313 118.460 119.950 -0.294 0.000 2.798 11 F HA 0.259 4.786 4.527 -0.000 0.000 0.328 11 F C 0.903 176.579 175.800 -0.207 0.000 1.098 11 F CA -0.520 57.267 58.000 -0.355 0.000 1.172 11 F CB -0.033 38.603 39.000 -0.606 0.000 1.072 11 F HN -0.378 nan 8.300 nan 0.000 0.555 12 K N 1.060 121.442 120.400 -0.029 0.000 1.979 12 K HA -0.307 4.013 4.320 -0.000 0.000 0.143 12 K C 1.089 177.780 176.600 0.151 0.000 1.185 12 K CA 2.096 58.402 56.287 0.032 0.000 0.336 12 K CB -1.187 31.314 32.500 0.001 0.000 0.680 12 K HN 0.477 nan 8.250 nan 0.000 0.783 13 R N 1.773 122.346 120.500 0.123 0.000 2.546 13 R HA 0.339 4.679 4.340 -0.000 0.000 0.320 13 R C 0.162 176.552 176.300 0.150 0.000 1.021 13 R CA -0.044 56.140 56.100 0.141 0.000 1.088 13 R CB -0.162 30.183 30.300 0.074 0.000 1.278 13 R HN 0.308 nan 8.270 nan 0.000 0.557 14 N N 0.621 119.421 118.700 0.166 0.000 2.492 14 N HA 0.443 5.183 4.740 -0.000 0.000 0.289 14 N C -0.667 174.942 175.510 0.165 0.000 1.133 14 N CA -0.538 52.601 53.050 0.148 0.000 0.961 14 N CB 1.543 40.079 38.487 0.081 0.000 1.186 14 N HN 0.250 nan 8.380 nan 0.000 0.493 15 A N 0.764 123.668 122.820 0.141 0.000 2.296 15 A HA 0.331 4.651 4.320 -0.000 0.000 0.264 15 A C -0.055 177.489 177.584 -0.067 0.000 1.097 15 A CA -0.493 51.588 52.037 0.073 0.000 0.811 15 A CB 0.286 19.323 19.000 0.061 0.000 1.072 15 A HN 0.434 nan 8.150 nan 0.000 0.495 16 V N 1.312 121.077 119.914 -0.248 0.000 2.555 16 V HA 0.129 4.249 4.120 -0.000 0.000 0.286 16 V C 0.155 176.234 176.094 -0.025 0.000 1.044 16 V CA 0.272 62.302 62.300 -0.450 0.000 1.026 16 V CB -0.365 31.076 31.823 -0.635 0.000 0.981 16 V HN 0.605 nan 8.190 nan 0.000 0.480 17 F N 2.991 122.840 119.950 -0.168 0.000 2.410 17 F HA 0.151 4.678 4.527 0.000 0.000 0.334 17 F C 1.692 177.354 175.800 -0.230 0.000 1.134 17 F CA -0.824 57.086 58.000 -0.150 0.000 1.227 17 F CB 1.286 40.237 39.000 -0.082 0.000 1.194 17 F HN 0.496 nan 8.300 nan 0.000 0.571 18 V N 0.398 120.239 119.914 -0.120 0.000 2.317 18 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 18 V C 2.068 177.845 176.094 -0.529 0.000 1.065 18 V CA 2.128 64.149 62.300 -0.464 0.000 1.049 18 V CB -1.833 29.660 31.823 -0.550 0.000 0.651 18 V HN 1.041 nan 8.190 nan 0.000 0.450 19 G N -0.048 108.632 108.800 -0.201 0.000 2.440 19 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 19 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 19 G C 1.580 176.457 174.900 -0.038 0.000 1.154 19 G CA 1.607 46.668 45.100 -0.065 0.000 0.767 19 G HN 0.525 nan 8.290 nan 0.000 0.552 20 T N 1.374 115.914 114.554 -0.023 0.000 2.904 20 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 20 T C 2.359 177.017 174.700 -0.069 0.000 1.059 20 T CA 0.381 62.477 62.100 -0.006 0.000 1.137 20 T CB 0.010 68.908 68.868 0.050 0.000 0.879 20 T HN 0.076 nan 8.240 nan 0.000 0.467 21 I N 0.968 121.447 120.570 -0.153 0.000 2.142 21 I HA -0.090 4.080 4.170 -0.000 0.000 0.240 21 I C 2.121 178.186 176.117 -0.088 0.000 1.078 21 I CA 1.468 62.670 61.300 -0.163 0.000 1.343 21 I CB -1.137 36.711 38.000 -0.254 0.000 1.046 21 I HN 0.184 nan 8.210 nan 0.000 0.405 22 F N 1.421 121.215 119.950 -0.260 0.000 2.134 22 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 22 F C 2.691 177.950 175.800 -0.900 0.000 1.097 22 F CA 0.917 58.601 58.000 -0.526 0.000 1.264 22 F CB -1.552 37.212 39.000 -0.393 0.000 1.001 22 F HN 0.050 nan 8.300 nan 0.000 0.479 23 A N 0.108 122.766 122.820 -0.270 0.000 1.930 23 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 23 A C 2.610 180.145 177.584 -0.082 0.000 1.175 23 A CA 1.694 53.636 52.037 -0.159 0.000 0.627 23 A CB -1.465 17.552 19.000 0.028 0.000 0.815 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 G N -0.670 108.090 108.800 -0.067 0.000 2.403 24 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 24 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 24 G C 1.679 176.607 174.900 0.048 0.000 1.154 24 G CA 1.182 46.286 45.100 0.007 0.000 0.784 24 G HN 0.748 nan 8.290 nan 0.000 0.538 25 A N 0.519 123.309 122.820 -0.049 0.000 1.972 25 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 25 A C 2.177 179.901 177.584 0.233 0.000 1.169 25 A CA 0.997 53.059 52.037 0.042 0.000 0.635 25 A CB -0.515 18.453 19.000 -0.052 0.000 0.810 25 A HN 0.408 nan 8.150 nan 0.000 0.446 26 F N -0.488 119.545 119.950 0.138 0.000 2.146 26 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 26 F C 2.393 178.258 175.800 0.108 0.000 1.096 26 F CA 0.822 58.884 58.000 0.104 0.000 1.275 26 F CB -0.237 38.809 39.000 0.078 0.000 1.008 26 F HN 0.035 nan 8.300 nan 0.000 0.480 27 V N 0.060 120.151 119.914 0.296 0.000 2.358 27 V HA -0.311 3.808 4.120 -0.000 0.000 0.246 27 V C 2.020 178.222 176.094 0.181 0.000 1.047 27 V CA 1.713 64.130 62.300 0.196 0.000 1.035 27 V CB -0.809 31.104 31.823 0.150 0.000 0.658 27 V HN 0.315 nan 8.190 nan 0.000 0.452 28 F N 0.993 120.998 119.950 0.092 0.000 2.095 28 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 28 F C 2.583 178.464 175.800 0.135 0.000 1.104 28 F CA 2.421 60.468 58.000 0.077 0.000 1.232 28 F CB -0.370 38.631 39.000 0.002 0.000 0.987 28 F HN 0.114 nan 8.300 nan 0.000 0.475 29 Q N -0.420 119.486 119.800 0.177 0.000 2.112 29 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 29 Q C 2.017 178.031 176.000 0.024 0.000 0.987 29 Q CA 2.644 58.518 55.803 0.119 0.000 0.858 29 Q CB -0.260 28.611 28.738 0.220 0.000 0.905 29 Q HN 0.478 nan 8.270 nan 0.000 0.420 30 T N -0.426 114.150 114.554 0.036 0.000 2.698 30 T HA -0.092 4.258 4.350 -0.000 0.000 0.260 30 T C 1.835 176.519 174.700 -0.026 0.000 1.044 30 T CA 1.376 63.484 62.100 0.014 0.000 1.149 30 T CB -0.300 68.590 68.868 0.037 0.000 0.864 30 T HN 0.089 nan 8.240 nan 0.000 0.419 31 V N 1.173 121.064 119.914 -0.038 0.000 2.343 31 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 31 V C 2.059 178.098 176.094 -0.092 0.000 1.051 31 V CA 1.578 63.849 62.300 -0.048 0.000 1.036 31 V CB -0.745 31.066 31.823 -0.019 0.000 0.654 31 V HN 0.385 nan 8.190 nan 0.000 0.451 32 F N 1.531 121.230 119.950 -0.419 0.000 2.134 32 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 32 F C 2.152 177.808 175.800 -0.240 0.000 1.097 32 F CA 2.130 59.843 58.000 -0.479 0.000 1.264 32 F CB -0.440 37.918 39.000 -1.069 0.000 1.001 32 F HN 0.283 nan 8.300 nan 0.000 0.479 33 D N -0.991 119.305 120.400 -0.173 0.000 2.117 33 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 33 D C 2.086 178.294 176.300 -0.153 0.000 0.987 33 D CA 1.994 55.893 54.000 -0.168 0.000 0.829 33 D CB -0.153 40.618 40.800 -0.049 0.000 0.961 33 D HN 0.266 nan 8.370 nan 0.000 0.460 34 T N -0.397 114.097 114.554 -0.101 0.000 2.746 34 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 34 T C 1.951 176.615 174.700 -0.060 0.000 1.039 34 T CA 1.405 63.471 62.100 -0.057 0.000 1.142 34 T CB -0.518 68.333 68.868 -0.029 0.000 0.866 34 T HN 0.261 nan 8.240 nan 0.000 0.444 35 A N 1.610 124.369 122.820 -0.102 0.000 1.877 35 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 35 A C 2.239 179.778 177.584 -0.074 0.000 1.186 35 A CA 1.119 53.111 52.037 -0.076 0.000 0.620 35 A CB -0.631 18.310 19.000 -0.098 0.000 0.822 35 A HN 0.371 nan 8.150 nan 0.000 0.443 36 I N 0.041 120.460 120.570 -0.251 0.000 2.202 36 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 36 I C 2.540 178.679 176.117 0.036 0.000 1.091 36 I CA 1.989 63.167 61.300 -0.205 0.000 1.368 36 I CB -1.972 35.734 38.000 -0.491 0.000 1.058 36 I HN 0.240 nan 8.210 nan 0.000 0.410 37 T N 0.763 115.311 114.554 -0.009 0.000 2.746 37 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 37 T C 2.190 176.975 174.700 0.143 0.000 1.039 37 T CA 1.842 63.991 62.100 0.081 0.000 1.142 37 T CB -0.142 68.743 68.868 0.028 0.000 0.866 37 T HN 0.263 nan 8.240 nan 0.000 0.444 38 S N -0.049 115.711 115.700 0.100 0.000 2.356 38 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 38 S C 1.565 176.239 174.600 0.123 0.000 1.032 38 S CA 1.152 59.406 58.200 0.089 0.000 1.005 38 S CB -0.429 62.810 63.200 0.066 0.000 0.867 38 S HN 0.704 nan 8.310 nan 0.000 0.449 39 W N 0.921 122.239 121.300 0.029 0.000 2.388 39 W HA -0.169 4.491 4.660 -0.000 0.000 0.294 39 W C 2.071 178.658 176.519 0.113 0.000 1.212 39 W CA 1.221 58.598 57.345 0.052 0.000 1.271 39 W CB -0.439 29.035 29.460 0.022 0.000 1.126 39 W HN 0.345 nan 8.180 nan 0.000 0.535 40 Y N 1.422 121.859 120.300 0.229 0.000 2.163 40 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 40 Y C 2.301 178.171 175.900 -0.050 0.000 1.136 40 Y CA 2.570 60.737 58.100 0.112 0.000 1.147 40 Y CB -0.696 37.873 38.460 0.182 0.000 0.987 40 Y HN 0.032 nan 8.280 nan 0.000 0.509 41 E N -0.479 119.734 120.200 0.021 0.000 2.106 41 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 41 E C 1.867 178.368 176.600 -0.166 0.000 0.984 41 E CA 1.174 57.523 56.400 -0.084 0.000 0.806 41 E CB -0.260 29.448 29.700 0.012 0.000 0.750 41 E HN 0.490 nan 8.360 nan 0.000 0.458 42 N N 0.321 118.910 118.700 -0.184 0.000 2.188 42 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 42 N C 1.813 177.126 175.510 -0.328 0.000 1.018 42 N CA 1.203 54.117 53.050 -0.226 0.000 0.858 42 N CB -0.090 38.270 38.487 -0.212 0.000 0.989 42 N HN 0.153 nan 8.380 nan 0.000 0.426 43 H N -0.530 118.177 119.070 -0.604 0.000 2.456 43 H HA 0.139 4.695 4.556 -0.000 0.000 0.296 43 H C 0.477 175.553 175.328 -0.420 0.000 1.079 43 H CA 1.481 57.139 56.048 -0.651 0.000 1.322 43 H CB 0.058 29.187 29.762 -1.054 0.000 1.388 43 H HN 0.270 nan 8.280 nan 0.000 0.538 44 N N 0.600 119.096 118.700 -0.341 0.000 2.273 44 N HA -0.008 4.732 4.740 -0.000 0.000 0.231 44 N C -0.404 174.977 175.510 -0.215 0.000 1.134 44 N CA -0.101 52.778 53.050 -0.284 0.000 0.856 44 N CB 0.460 38.764 38.487 -0.306 0.000 1.068 44 N HN 0.324 nan 8.380 nan 0.000 0.510 45 K N 0.420 120.691 120.400 -0.215 0.000 2.511 45 K HA 0.043 4.363 4.320 -0.000 0.000 0.280 45 K C 1.108 177.628 176.600 -0.133 0.000 1.008 45 K CA 1.261 57.454 56.287 -0.157 0.000 1.050 45 K CB 0.159 32.567 32.500 -0.152 0.000 0.889 45 K HN 0.301 nan 8.250 nan 0.000 0.484 46 G N 3.782 112.520 108.800 -0.104 0.000 2.279 46 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.223 46 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.223 46 G C 0.841 175.702 174.900 -0.065 0.000 1.015 46 G CA 0.387 45.436 45.100 -0.086 0.000 0.621 46 G HN 0.662 nan 8.290 nan 0.000 0.506 47 K N -0.366 119.994 120.400 -0.067 0.000 2.284 47 K HA 0.386 4.706 4.320 -0.000 0.000 0.198 47 K C 0.806 177.410 176.600 0.006 0.000 1.048 47 K CA -0.090 56.177 56.287 -0.034 0.000 0.987 47 K CB 0.140 32.609 32.500 -0.051 0.000 0.800 47 K HN 0.257 nan 8.250 nan 0.000 0.486 48 L N 1.014 122.232 121.223 -0.009 0.000 2.483 48 L HA -0.094 4.246 4.340 -0.000 0.000 0.275 48 L C 1.283 178.212 176.870 0.099 0.000 1.220 48 L CA 0.542 55.410 54.840 0.046 0.000 0.833 48 L CB 0.011 42.076 42.059 0.011 0.000 1.102 48 L HN 0.289 nan 8.230 nan 0.000 0.490 49 W N 3.075 124.364 121.300 -0.017 0.000 2.342 49 W HA -0.228 4.432 4.660 -0.000 0.000 0.297 49 W C 1.629 178.139 176.519 -0.014 0.000 1.213 49 W CA 1.405 58.742 57.345 -0.012 0.000 1.251 49 W CB 0.215 29.673 29.460 -0.004 0.000 1.136 49 W HN 0.658 nan 8.180 nan 0.000 0.526 50 K N 0.070 120.378 120.400 -0.153 0.000 2.063 50 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 50 K C 1.460 177.887 176.600 -0.289 0.000 1.048 50 K CA 2.045 58.174 56.287 -0.263 0.000 0.928 50 K CB -0.489 31.954 32.500 -0.095 0.000 0.713 50 K HN 0.073 nan 8.250 nan 0.000 0.442 51 D N 0.578 120.865 120.400 -0.188 0.000 2.144 51 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 51 D C 2.060 178.237 176.300 -0.204 0.000 0.978 51 D CA 0.953 54.855 54.000 -0.162 0.000 0.833 51 D CB -0.256 40.480 40.800 -0.106 0.000 0.961 51 D HN -0.024 nan 8.370 nan 0.000 0.470 52 V N 1.072 120.844 119.914 -0.238 0.000 2.453 52 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 52 V C 2.439 178.272 176.094 -0.435 0.000 1.048 52 V CA 1.284 63.440 62.300 -0.240 0.000 1.049 52 V CB -0.424 31.352 31.823 -0.078 0.000 0.672 52 V HN 0.134 nan 8.190 nan 0.000 0.457 53 K N 0.392 120.301 120.400 -0.819 0.000 2.209 53 K HA -0.139 4.180 4.320 -0.000 0.000 0.204 53 K C 2.181 178.538 176.600 -0.405 0.000 1.048 53 K CA 1.263 57.044 56.287 -0.843 0.000 0.940 53 K CB -0.257 31.546 32.500 -1.162 0.000 0.729 53 K HN 0.436 nan 8.250 nan 0.000 0.451 54 A N 1.370 123.999 122.820 -0.318 0.000 1.908 54 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 54 A C 2.027 179.523 177.584 -0.147 0.000 1.181 54 A CA 1.679 53.600 52.037 -0.194 0.000 0.627 54 A CB -0.316 18.589 19.000 -0.158 0.000 0.818 54 A HN 0.314 nan 8.150 nan 0.000 0.445 55 R N -0.847 119.566 120.500 -0.145 0.000 2.048 55 R HA 0.223 4.563 4.340 -0.000 0.000 0.221 55 R C 0.483 176.729 176.300 -0.090 0.000 1.174 55 R CA 0.364 56.404 56.100 -0.099 0.000 0.971 55 R CB -0.391 29.859 30.300 -0.082 0.000 0.863 55 R HN 0.325 nan 8.270 nan 0.000 0.439 56 I N 1.309 121.817 120.570 -0.103 0.000 2.752 56 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 56 I C 0.400 176.479 176.117 -0.063 0.000 1.188 56 I CA 0.245 61.506 61.300 -0.064 0.000 1.427 56 I CB 0.186 38.164 38.000 -0.037 0.000 1.365 56 I HN 0.356 nan 8.210 nan 0.000 0.585 57 A N 4.320 127.131 122.820 -0.016 0.000 2.536 57 A HA 0.955 5.275 4.320 -0.000 0.000 0.293 57 A C -1.241 176.356 177.584 0.021 0.000 1.119 57 A CA 0.076 52.112 52.037 -0.001 0.000 0.654 57 A CB 1.512 20.501 19.000 -0.019 0.000 1.291 57 A HN 1.027 nan 8.150 nan 0.000 0.439 58 A N 0.000 122.835 122.820 0.025 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.052 52.037 0.026 0.000 0.836 58 A CB 0.000 19.023 19.000 0.039 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486