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_T 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 0.000 174.750 174.600 0.249 0.000 1.055 2 S CA 0.000 58.309 58.200 0.182 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 F N 2.992 123.004 119.950 0.104 0.000 2.404 3 F HA 0.480 5.008 4.527 0.001 0.000 0.339 3 F C 1.502 177.372 175.800 0.116 0.000 1.105 3 F CA -0.084 57.967 58.000 0.085 0.000 1.087 3 F CB 1.658 40.702 39.000 0.073 0.000 1.143 3 F HN 0.513 nan 8.300 nan 0.000 0.491 4 S N 2.491 117.996 115.700 -0.325 0.000 2.359 4 S HA -0.216 4.254 4.470 0.001 0.000 0.223 4 S C 2.038 176.373 174.600 -0.441 0.000 1.039 4 S CA 2.313 60.308 58.200 -0.341 0.000 1.042 4 S CB -0.309 62.711 63.200 -0.300 0.000 0.915 4 S HN 0.823 nan 8.310 nan 0.000 0.439 5 S N 1.318 116.408 115.700 -1.017 0.000 2.368 5 S HA -0.075 4.395 4.470 0.001 0.000 0.225 5 S C 1.724 176.176 174.600 -0.247 0.000 1.030 5 S CA 1.320 59.175 58.200 -0.575 0.000 0.999 5 S CB -0.598 62.252 63.200 -0.584 0.000 0.844 5 S HN 0.470 nan 8.310 nan 0.000 0.459 6 L N 0.592 121.741 121.223 -0.123 0.000 2.046 6 L HA -0.036 4.305 4.340 0.001 0.000 0.208 6 L C 2.008 178.958 176.870 0.132 0.000 1.077 6 L CA 1.699 56.590 54.840 0.084 0.000 0.747 6 L CB -0.872 41.347 42.059 0.267 0.000 0.896 6 L HN 0.359 nan 8.230 nan 0.000 0.432 7 Y N 0.314 120.659 120.300 0.075 0.000 2.200 7 Y HA -0.233 4.318 4.550 0.002 0.000 0.290 7 Y C 2.399 178.373 175.900 0.124 0.000 1.137 7 Y CA 1.966 60.179 58.100 0.188 0.000 1.163 7 Y CB -0.081 38.464 38.460 0.142 0.000 0.988 7 Y HN 0.160 nan 8.280 nan 0.000 0.518 8 K N -0.602 119.865 120.400 0.112 0.000 2.147 8 K HA -0.144 4.176 4.320 0.001 0.000 0.205 8 K C 2.055 178.556 176.600 -0.165 0.000 1.049 8 K CA 1.762 58.051 56.287 0.003 0.000 0.936 8 K CB -0.378 32.116 32.500 -0.011 0.000 0.722 8 K HN 0.528 nan 8.250 nan 0.000 0.446 9 T N -1.263 113.129 114.554 -0.271 0.000 2.833 9 T HA -0.108 4.243 4.350 0.001 0.000 0.269 9 T C 1.601 175.933 174.700 -0.614 0.000 1.054 9 T CA 1.005 62.834 62.100 -0.453 0.000 1.135 9 T CB -0.217 68.288 68.868 -0.605 0.000 0.869 9 T HN 0.017 nan 8.240 nan 0.000 0.466 10 F N -0.087 119.577 119.950 -0.478 0.000 2.437 10 F HA 0.434 4.961 4.527 0.001 0.000 0.288 10 F C 1.341 176.479 175.800 -1.103 0.000 1.085 10 F CA -0.490 56.995 58.000 -0.857 0.000 1.430 10 F CB 0.042 38.317 39.000 -1.207 0.000 1.120 10 F HN 0.120 nan 8.300 nan 0.000 0.556 11 F N -0.620 119.162 119.950 -0.279 0.000 2.706 11 F HA 0.296 4.824 4.527 0.001 0.000 0.313 11 F C 0.285 175.973 175.800 -0.187 0.000 1.096 11 F CA -0.812 56.980 58.000 -0.345 0.000 1.219 11 F CB -0.341 38.266 39.000 -0.655 0.000 1.051 11 F HN -0.401 nan 8.300 nan 0.000 0.568 12 K N 2.217 122.609 120.400 -0.013 0.000 4.789 12 K HA -0.282 4.038 4.320 0.001 0.000 0.290 12 K C 0.953 177.604 176.600 0.086 0.000 0.798 12 K CA 0.896 57.196 56.287 0.022 0.000 0.860 12 K CB -0.990 31.497 32.500 -0.022 0.000 1.852 12 K HN 0.642 nan 8.250 nan 0.000 0.413 13 R N -2.415 118.182 120.500 0.162 0.000 4.024 13 R HA -0.394 3.946 4.340 0.001 0.000 0.372 13 R C -0.577 175.813 176.300 0.149 0.000 1.192 13 R CA 2.076 58.267 56.100 0.151 0.000 1.183 13 R CB -1.978 28.367 30.300 0.075 0.000 1.672 13 R HN 0.605 nan 8.270 nan 0.000 0.571 14 N N 0.333 119.124 118.700 0.151 0.000 2.508 14 N HA 0.574 5.315 4.740 0.001 0.000 0.285 14 N C -0.096 175.487 175.510 0.121 0.000 1.144 14 N CA -0.084 53.028 53.050 0.103 0.000 0.978 14 N CB 1.331 39.805 38.487 -0.021 0.000 1.180 14 N HN 0.419 nan 8.380 nan 0.000 0.484 15 A N 0.893 123.771 122.820 0.098 0.000 2.313 15 A HA 0.300 4.620 4.320 0.001 0.000 0.261 15 A C -0.067 177.452 177.584 -0.110 0.000 1.090 15 A CA -0.507 51.559 52.037 0.049 0.000 0.807 15 A CB 0.319 19.359 19.000 0.067 0.000 1.055 15 A HN 0.445 nan 8.150 nan 0.000 0.492 16 V N 1.739 121.497 119.914 -0.259 0.000 2.521 16 V HA 0.096 4.216 4.120 0.001 0.000 0.286 16 V C 0.209 176.284 176.094 -0.031 0.000 1.034 16 V CA 0.374 62.408 62.300 -0.443 0.000 1.045 16 V CB -0.579 30.896 31.823 -0.580 0.000 0.974 16 V HN 0.612 nan 8.190 nan 0.000 0.480 17 F N 3.114 122.980 119.950 -0.141 0.000 2.410 17 F HA 0.139 4.666 4.527 0.001 0.000 0.334 17 F C 1.702 177.392 175.800 -0.183 0.000 1.134 17 F CA -0.835 57.092 58.000 -0.121 0.000 1.227 17 F CB 1.279 40.240 39.000 -0.064 0.000 1.194 17 F HN 0.488 nan 8.300 nan 0.000 0.571 18 V N 0.548 120.416 119.914 -0.077 0.000 2.278 18 V HA -0.275 3.846 4.120 0.001 0.000 0.251 18 V C 2.138 177.966 176.094 -0.444 0.000 1.062 18 V CA 2.133 64.193 62.300 -0.399 0.000 1.038 18 V CB -1.878 29.631 31.823 -0.524 0.000 0.646 18 V HN 1.051 nan 8.190 nan 0.000 0.447 19 G N -0.004 108.696 108.800 -0.167 0.000 2.440 19 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 19 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 19 G C 1.584 176.506 174.900 0.036 0.000 1.154 19 G CA 1.694 46.776 45.100 -0.030 0.000 0.767 19 G HN 0.534 nan 8.290 nan 0.000 0.552 20 T N 1.389 115.970 114.554 0.045 0.000 2.904 20 T HA 0.035 4.386 4.350 0.001 0.000 0.267 20 T C 2.357 177.092 174.700 0.059 0.000 1.059 20 T CA 0.482 62.623 62.100 0.069 0.000 1.137 20 T CB 0.010 68.932 68.868 0.089 0.000 0.879 20 T HN 0.091 nan 8.240 nan 0.000 0.467 21 I N 0.910 121.475 120.570 -0.009 0.000 2.142 21 I HA -0.089 4.081 4.170 0.001 0.000 0.240 21 I C 2.162 178.402 176.117 0.205 0.000 1.078 21 I CA 1.458 62.766 61.300 0.013 0.000 1.343 21 I CB -1.127 36.815 38.000 -0.098 0.000 1.046 21 I HN 0.173 nan 8.210 nan 0.000 0.405 22 F N 1.486 121.491 119.950 0.092 0.000 2.102 22 F HA -0.143 4.384 4.527 0.001 0.000 0.298 22 F C 2.729 178.665 175.800 0.226 0.000 1.105 22 F CA 0.987 59.082 58.000 0.159 0.000 1.239 22 F CB -1.584 37.496 39.000 0.132 0.000 0.991 22 F HN 0.052 nan 8.300 nan 0.000 0.474 23 A N 0.195 123.201 122.820 0.310 0.000 1.902 23 A HA -0.061 4.259 4.320 0.001 0.000 0.217 23 A C 2.615 180.340 177.584 0.233 0.000 1.181 23 A CA 1.806 53.953 52.037 0.182 0.000 0.623 23 A CB -1.521 17.532 19.000 0.088 0.000 0.818 23 A HN 0.394 nan 8.150 nan 0.000 0.443 24 G N -0.708 108.213 108.800 0.201 0.000 2.422 24 G HA2 0.056 4.016 3.960 0.001 0.000 0.218 24 G HA3 0.056 4.016 3.960 0.001 0.000 0.218 24 G C 1.661 176.699 174.900 0.230 0.000 1.140 24 G CA 1.263 46.468 45.100 0.175 0.000 0.775 24 G HN 0.779 nan 8.290 nan 0.000 0.545 25 A N 0.214 123.192 122.820 0.262 0.000 1.969 25 A HA 0.176 4.496 4.320 0.001 0.000 0.218 25 A C 2.127 179.867 177.584 0.260 0.000 1.169 25 A CA 0.984 53.162 52.037 0.235 0.000 0.635 25 A CB -0.466 18.654 19.000 0.199 0.000 0.810 25 A HN 0.318 nan 8.150 nan 0.000 0.445 26 F N -0.226 119.804 119.950 0.133 0.000 2.113 26 F HA -0.161 4.367 4.527 0.001 0.000 0.297 26 F C 2.445 178.309 175.800 0.107 0.000 1.103 26 F CA 1.660 59.722 58.000 0.102 0.000 1.248 26 F CB -0.180 38.865 39.000 0.076 0.000 0.999 26 F HN 0.042 nan 8.300 nan 0.000 0.475 27 V N -0.344 119.755 119.914 0.308 0.000 2.358 27 V HA -0.319 3.802 4.120 0.001 0.000 0.246 27 V C 2.051 178.251 176.094 0.175 0.000 1.047 27 V CA 1.832 64.253 62.300 0.202 0.000 1.035 27 V CB -0.904 31.018 31.823 0.165 0.000 0.658 27 V HN 0.351 nan 8.190 nan 0.000 0.452 28 F N 0.976 120.976 119.950 0.083 0.000 2.095 28 F HA -0.285 4.243 4.527 0.001 0.000 0.298 28 F C 2.600 178.453 175.800 0.089 0.000 1.104 28 F CA 2.412 60.448 58.000 0.059 0.000 1.232 28 F CB -0.414 38.584 39.000 -0.003 0.000 0.987 28 F HN 0.115 nan 8.300 nan 0.000 0.475 29 Q N -0.358 119.491 119.800 0.082 0.000 2.112 29 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 29 Q C 2.023 177.981 176.000 -0.070 0.000 0.987 29 Q CA 2.793 58.588 55.803 -0.013 0.000 0.858 29 Q CB -0.301 28.431 28.738 -0.010 0.000 0.905 29 Q HN 0.493 nan 8.270 nan 0.000 0.420 30 T N -0.331 114.206 114.554 -0.028 0.000 2.668 30 T HA -0.108 4.243 4.350 0.001 0.000 0.262 30 T C 1.848 176.519 174.700 -0.048 0.000 1.045 30 T CA 1.455 63.544 62.100 -0.018 0.000 1.152 30 T CB -0.388 68.498 68.868 0.029 0.000 0.864 30 T HN 0.099 nan 8.240 nan 0.000 0.419 31 V N 1.183 121.067 119.914 -0.050 0.000 2.332 31 V HA -0.144 3.976 4.120 0.001 0.000 0.248 31 V C 2.079 178.119 176.094 -0.090 0.000 1.055 31 V CA 1.673 63.943 62.300 -0.049 0.000 1.038 31 V CB -0.759 31.057 31.823 -0.011 0.000 0.651 31 V HN 0.377 nan 8.190 nan 0.000 0.450 32 F N 1.529 121.216 119.950 -0.438 0.000 2.102 32 F HA -0.192 4.336 4.527 0.001 0.000 0.298 32 F C 2.186 177.826 175.800 -0.266 0.000 1.105 32 F CA 2.130 59.831 58.000 -0.499 0.000 1.239 32 F CB -0.533 37.803 39.000 -1.106 0.000 0.991 32 F HN 0.303 nan 8.300 nan 0.000 0.474 33 D N -0.991 119.275 120.400 -0.222 0.000 2.097 33 D HA -0.179 4.462 4.640 0.001 0.000 0.195 33 D C 2.079 178.270 176.300 -0.181 0.000 0.989 33 D CA 2.083 55.953 54.000 -0.217 0.000 0.827 33 D CB -0.212 40.528 40.800 -0.100 0.000 0.966 33 D HN 0.271 nan 8.370 nan 0.000 0.456 34 T N -0.410 114.074 114.554 -0.117 0.000 2.746 34 T HA -0.108 4.243 4.350 0.001 0.000 0.267 34 T C 1.927 176.588 174.700 -0.065 0.000 1.039 34 T CA 1.395 63.456 62.100 -0.065 0.000 1.142 34 T CB -0.511 68.337 68.868 -0.033 0.000 0.866 34 T HN 0.280 nan 8.240 nan 0.000 0.444 35 A N 1.633 124.390 122.820 -0.105 0.000 1.877 35 A HA -0.041 4.279 4.320 0.001 0.000 0.216 35 A C 2.236 179.772 177.584 -0.080 0.000 1.186 35 A CA 1.120 53.112 52.037 -0.075 0.000 0.620 35 A CB -0.622 18.328 19.000 -0.083 0.000 0.822 35 A HN 0.377 nan 8.150 nan 0.000 0.443 36 I N 0.082 120.491 120.570 -0.269 0.000 2.202 36 I HA -0.169 4.002 4.170 0.001 0.000 0.242 36 I C 2.539 178.668 176.117 0.021 0.000 1.091 36 I CA 1.998 63.166 61.300 -0.220 0.000 1.368 36 I CB -1.986 35.701 38.000 -0.521 0.000 1.058 36 I HN 0.246 nan 8.210 nan 0.000 0.410 37 T N 0.814 115.351 114.554 -0.028 0.000 2.720 37 T HA -0.139 4.211 4.350 0.001 0.000 0.268 37 T C 2.185 176.960 174.700 0.124 0.000 1.037 37 T CA 1.881 64.017 62.100 0.060 0.000 1.144 37 T CB -0.168 68.706 68.868 0.009 0.000 0.864 37 T HN 0.269 nan 8.240 nan 0.000 0.444 38 S N -0.058 115.695 115.700 0.088 0.000 2.368 38 S HA -0.106 4.365 4.470 0.001 0.000 0.225 38 S C 1.565 176.234 174.600 0.116 0.000 1.030 38 S CA 1.136 59.386 58.200 0.082 0.000 0.999 38 S CB -0.428 62.810 63.200 0.063 0.000 0.844 38 S HN 0.686 nan 8.310 nan 0.000 0.459 39 W N 1.021 122.335 121.300 0.023 0.000 2.355 39 W HA -0.183 4.478 4.660 0.002 0.000 0.309 39 W C 2.112 178.694 176.519 0.104 0.000 1.206 39 W CA 1.335 58.707 57.345 0.045 0.000 1.284 39 W CB -0.568 28.901 29.460 0.015 0.000 1.145 39 W HN 0.334 nan 8.180 nan 0.000 0.502 40 Y N 1.495 121.925 120.300 0.217 0.000 2.145 40 Y HA -0.227 4.323 4.550 0.001 0.000 0.286 40 Y C 2.316 178.184 175.900 -0.053 0.000 1.145 40 Y CA 2.647 60.807 58.100 0.101 0.000 1.148 40 Y CB -0.696 37.867 38.460 0.170 0.000 0.981 40 Y HN 0.064 nan 8.280 nan 0.000 0.507 41 E N -0.530 119.686 120.200 0.027 0.000 2.106 41 E HA -0.236 4.114 4.350 0.001 0.000 0.192 41 E C 1.921 178.419 176.600 -0.170 0.000 0.984 41 E CA 1.208 57.561 56.400 -0.079 0.000 0.806 41 E CB -0.297 29.410 29.700 0.011 0.000 0.750 41 E HN 0.503 nan 8.360 nan 0.000 0.458 42 N N 0.313 118.901 118.700 -0.186 0.000 2.188 42 N HA -0.207 4.533 4.740 0.001 0.000 0.184 42 N C 1.843 177.157 175.510 -0.326 0.000 1.018 42 N CA 1.195 54.109 53.050 -0.227 0.000 0.858 42 N CB -0.079 38.281 38.487 -0.211 0.000 0.989 42 N HN 0.145 nan 8.380 nan 0.000 0.426 43 H N -0.478 118.232 119.070 -0.600 0.000 2.456 43 H HA 0.141 4.698 4.556 0.001 0.000 0.296 43 H C 0.406 175.483 175.328 -0.419 0.000 1.079 43 H CA 1.413 57.078 56.048 -0.638 0.000 1.322 43 H CB 0.041 29.181 29.762 -1.037 0.000 1.388 43 H HN 0.270 nan 8.280 nan 0.000 0.538 44 N N 0.617 119.084 118.700 -0.389 0.000 2.273 44 N HA -0.004 4.736 4.740 0.001 0.000 0.231 44 N C -0.429 174.939 175.510 -0.237 0.000 1.134 44 N CA -0.105 52.747 53.050 -0.329 0.000 0.856 44 N CB 0.473 38.755 38.487 -0.341 0.000 1.068 44 N HN 0.313 nan 8.380 nan 0.000 0.510 45 K N 0.432 120.694 120.400 -0.230 0.000 2.472 45 K HA 0.096 4.416 4.320 0.001 0.000 0.280 45 K C 1.097 177.612 176.600 -0.141 0.000 1.028 45 K CA 1.133 57.321 56.287 -0.165 0.000 1.045 45 K CB 0.089 32.495 32.500 -0.156 0.000 0.902 45 K HN 0.291 nan 8.250 nan 0.000 0.478 46 G N 3.882 112.616 108.800 -0.110 0.000 2.259 46 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 46 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 46 G C 0.785 175.642 174.900 -0.071 0.000 1.001 46 G CA 0.311 45.356 45.100 -0.092 0.000 0.627 46 G HN 0.648 nan 8.290 nan 0.000 0.501 47 K N -0.462 119.894 120.400 -0.074 0.000 2.308 47 K HA 0.399 4.720 4.320 0.001 0.000 0.197 47 K C 0.788 177.390 176.600 0.004 0.000 1.049 47 K CA -0.146 56.117 56.287 -0.039 0.000 0.991 47 K CB 0.217 32.681 32.500 -0.061 0.000 0.836 47 K HN 0.237 nan 8.250 nan 0.000 0.500 48 L N 0.891 122.108 121.223 -0.010 0.000 2.467 48 L HA -0.075 4.266 4.340 0.001 0.000 0.270 48 L C 1.294 178.228 176.870 0.106 0.000 1.205 48 L CA 0.519 55.389 54.840 0.048 0.000 0.828 48 L CB -0.011 42.056 42.059 0.013 0.000 1.101 48 L HN 0.278 nan 8.230 nan 0.000 0.479 49 W N 2.631 123.920 121.300 -0.018 0.000 2.338 49 W HA -0.218 4.442 4.660 0.001 0.000 0.304 49 W C 1.719 178.229 176.519 -0.016 0.000 1.212 49 W CA 1.329 58.666 57.345 -0.014 0.000 1.264 49 W CB 0.227 29.683 29.460 -0.006 0.000 1.142 49 W HN 0.649 nan 8.180 nan 0.000 0.512 50 K N 0.035 120.367 120.400 -0.113 0.000 2.074 50 K HA -0.222 4.099 4.320 0.001 0.000 0.209 50 K C 1.423 177.865 176.600 -0.264 0.000 1.048 50 K CA 2.083 58.239 56.287 -0.219 0.000 0.926 50 K CB -0.436 32.019 32.500 -0.075 0.000 0.713 50 K HN 0.113 nan 8.250 nan 0.000 0.444 51 D N 0.303 120.594 120.400 -0.181 0.000 2.183 51 D HA -0.096 4.544 4.640 0.001 0.000 0.203 51 D C 1.989 178.163 176.300 -0.210 0.000 0.969 51 D CA 0.873 54.776 54.000 -0.163 0.000 0.842 51 D CB -0.118 40.617 40.800 -0.109 0.000 0.957 51 D HN -0.012 nan 8.370 nan 0.000 0.484 52 V N 1.053 120.810 119.914 -0.262 0.000 2.488 52 V HA -0.154 3.967 4.120 0.001 0.000 0.246 52 V C 2.448 178.243 176.094 -0.497 0.000 1.046 52 V CA 1.146 63.276 62.300 -0.284 0.000 1.053 52 V CB -0.359 31.386 31.823 -0.130 0.000 0.679 52 V HN 0.109 nan 8.190 nan 0.000 0.458 53 K N 0.431 120.308 120.400 -0.872 0.000 2.147 53 K HA -0.139 4.182 4.320 0.001 0.000 0.205 53 K C 2.156 178.511 176.600 -0.408 0.000 1.049 53 K CA 1.414 57.188 56.287 -0.854 0.000 0.936 53 K CB -0.222 31.642 32.500 -1.061 0.000 0.722 53 K HN 0.435 nan 8.250 nan 0.000 0.446 54 A N 1.440 124.066 122.820 -0.323 0.000 1.898 54 A HA -0.095 4.225 4.320 0.001 0.000 0.216 54 A C 2.022 179.512 177.584 -0.155 0.000 1.181 54 A CA 0.898 52.818 52.037 -0.196 0.000 0.620 54 A CB -0.369 18.535 19.000 -0.161 0.000 0.819 54 A HN 0.196 nan 8.150 nan 0.000 0.442 55 R N -0.234 120.169 120.500 -0.162 0.000 2.127 55 R HA -0.061 4.279 4.340 0.001 0.000 0.238 55 R C 0.254 176.495 176.300 -0.098 0.000 1.134 55 R CA 0.688 56.720 56.100 -0.115 0.000 0.975 55 R CB -0.520 29.717 30.300 -0.105 0.000 0.865 55 R HN 0.391 nan 8.270 nan 0.000 0.447 56 I N 1.527 122.024 120.570 -0.122 0.000 2.270 56 I HA 0.028 4.199 4.170 0.001 0.000 0.294 56 I C 1.241 177.315 176.117 -0.072 0.000 1.164 56 I CA -0.011 61.239 61.300 -0.083 0.000 1.680 56 I CB -0.515 37.436 38.000 -0.081 0.000 1.494 56 I HN -0.016 nan 8.210 nan 0.000 0.767 57 A N 3.306 126.090 122.820 -0.060 0.000 2.115 57 A HA 0.483 4.803 4.320 0.001 0.000 0.211 57 A C 1.521 179.086 177.584 -0.032 0.000 1.169 57 A CA 0.428 52.436 52.037 -0.049 0.000 0.787 57 A CB 0.222 19.193 19.000 -0.049 0.000 0.858 57 A HN 0.521 nan 8.150 nan 0.000 0.474 58 A N 0.000 122.804 122.820 -0.027 0.000 2.254 58 A HA 0.000 4.321 4.320 0.001 0.000 0.244 58 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 58 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486