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 3m20_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVLIVYGPKL DVGKKREFVE RLTSVAAEIY GMDRSAITIL IHEPPAENVG DATA SEQUENCE VGGKLIAD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.226 177.300 -0.124 0.000 1.155 1 P CA 0.000 62.944 63.100 -0.259 0.000 0.800 1 P CB 0.000 31.479 31.700 -0.369 0.000 0.726 2 V N 2.551 122.415 119.914 -0.082 0.000 2.925 2 V HA 0.589 4.690 4.120 -0.032 0.000 0.311 2 V C -1.165 174.916 176.094 -0.021 0.000 1.104 2 V CA -0.571 61.700 62.300 -0.049 0.000 0.954 2 V CB 2.510 34.306 31.823 -0.045 0.000 1.022 2 V HN 0.377 nan 8.190 nan 0.000 0.427 3 L N 4.875 126.077 121.223 -0.035 0.000 2.372 3 L HA 0.599 4.920 4.340 -0.032 0.000 0.273 3 L C -0.779 176.055 176.870 -0.059 0.000 0.989 3 L CA 0.011 54.833 54.840 -0.031 0.000 0.841 3 L CB 1.419 43.448 42.059 -0.050 0.000 1.225 3 L HN 0.420 nan 8.230 nan 0.000 0.414 4 I N 4.224 124.780 120.570 -0.022 0.000 2.331 4 I HA 0.458 4.609 4.170 -0.032 0.000 0.292 4 I C -0.116 175.988 176.117 -0.022 0.000 0.998 4 I CA -0.419 60.849 61.300 -0.052 0.000 1.267 4 I CB 1.533 39.542 38.000 0.016 0.000 1.386 4 I HN 0.127 nan 8.210 nan 0.000 0.476 5 V N 6.994 126.846 119.914 -0.103 0.000 2.555 5 V HA 0.455 4.556 4.120 -0.032 0.000 0.302 5 V C -0.825 175.265 176.094 -0.006 0.000 1.038 5 V CA -0.881 61.419 62.300 0.001 0.000 0.887 5 V CB 1.406 33.207 31.823 -0.036 0.000 0.991 5 V HN 0.427 nan 8.190 nan 0.000 0.434 6 Y N 1.793 122.189 120.300 0.159 0.000 2.429 6 Y HA 0.875 5.411 4.550 -0.024 0.000 0.342 6 Y C 0.676 176.660 175.900 0.140 0.000 1.004 6 Y CA 0.104 58.301 58.100 0.162 0.000 1.075 6 Y CB 2.516 41.041 38.460 0.108 0.000 1.214 6 Y HN 0.949 nan 8.280 nan 0.000 0.455 7 G N 2.294 111.267 108.800 0.289 0.000 2.339 7 G HA2 0.281 4.222 3.960 -0.032 0.000 0.302 7 G HA3 0.281 4.222 3.960 -0.032 0.000 0.302 7 G C -3.321 171.657 174.900 0.130 0.000 1.425 7 G CA -1.283 43.927 45.100 0.183 0.000 0.899 7 G HN 0.293 nan 8.290 nan 0.000 0.619 8 P HA 0.117 nan 4.420 nan 0.000 0.272 8 P C -0.105 177.224 177.300 0.049 0.000 1.225 8 P CA 0.216 63.346 63.100 0.050 0.000 0.800 8 P CB 0.340 32.052 31.700 0.019 0.000 0.894 9 K N 1.020 121.443 120.400 0.038 0.000 2.322 9 K HA 0.278 4.579 4.320 -0.032 0.000 0.283 9 K C -0.325 176.286 176.600 0.018 0.000 1.042 9 K CA -0.095 56.213 56.287 0.035 0.000 0.958 9 K CB 0.046 32.564 32.500 0.030 0.000 0.984 9 K HN 0.334 nan 8.250 nan 0.000 0.473 10 L N 1.744 122.982 121.223 0.025 0.000 2.329 10 L HA 0.266 4.587 4.340 -0.032 0.000 0.279 10 L C 0.435 177.315 176.870 0.017 0.000 1.014 10 L CA -0.803 54.043 54.840 0.010 0.000 0.814 10 L CB 1.534 43.606 42.059 0.021 0.000 1.257 10 L HN 0.760 nan 8.230 nan 0.000 0.424 11 D N 1.643 122.046 120.400 0.006 0.000 2.525 11 D HA 0.293 4.914 4.640 -0.032 0.000 0.235 11 D C 1.409 177.720 176.300 0.017 0.000 1.137 11 D CA 0.500 54.505 54.000 0.008 0.000 0.868 11 D CB 0.803 41.604 40.800 0.002 0.000 1.180 11 D HN 0.702 nan 8.370 nan 0.000 0.465 12 V N 2.169 122.093 119.914 0.017 0.000 2.311 12 V HA -0.092 4.009 4.120 -0.032 0.000 0.256 12 V C 2.772 178.881 176.094 0.024 0.000 1.077 12 V CA 3.663 65.975 62.300 0.019 0.000 1.067 12 V CB -1.138 30.693 31.823 0.013 0.000 0.659 12 V HN 0.937 nan 8.190 nan 0.000 0.451 13 G N -1.238 107.573 108.800 0.019 0.000 2.434 13 G HA2 -0.270 3.671 3.960 -0.032 0.000 0.214 13 G HA3 -0.270 3.671 3.960 -0.032 0.000 0.214 13 G C 1.718 176.637 174.900 0.032 0.000 1.202 13 G CA 0.868 45.980 45.100 0.021 0.000 0.788 13 G HN 0.591 nan 8.290 nan 0.000 0.539 14 K N 0.305 120.718 120.400 0.022 0.000 2.366 14 K HA -0.167 4.134 4.320 -0.032 0.000 0.202 14 K C 2.342 178.982 176.600 0.068 0.000 1.045 14 K CA 1.365 57.663 56.287 0.018 0.000 0.934 14 K CB -0.033 32.457 32.500 -0.017 0.000 0.746 14 K HN 0.273 nan 8.250 nan 0.000 0.470 15 K N -0.651 119.805 120.400 0.094 0.000 2.099 15 K HA -0.016 4.285 4.320 -0.032 0.000 0.203 15 K C 2.045 178.727 176.600 0.137 0.000 1.047 15 K CA 0.529 56.914 56.287 0.164 0.000 0.963 15 K CB -0.046 32.522 32.500 0.113 0.000 0.759 15 K HN -0.001 nan 8.250 nan 0.000 0.451 16 R N 1.317 121.862 120.500 0.075 0.000 2.127 16 R HA -0.186 4.135 4.340 -0.032 0.000 0.238 16 R C 2.269 178.610 176.300 0.067 0.000 1.134 16 R CA 1.934 58.065 56.100 0.050 0.000 0.975 16 R CB -0.022 30.297 30.300 0.030 0.000 0.865 16 R HN 0.325 nan 8.270 nan 0.000 0.447 17 E N -0.220 120.033 120.200 0.088 0.000 2.358 17 E HA -0.146 4.185 4.350 -0.032 0.000 0.195 17 E C 1.441 178.147 176.600 0.177 0.000 1.010 17 E CA 0.796 57.254 56.400 0.095 0.000 0.856 17 E CB -0.634 29.106 29.700 0.067 0.000 0.795 17 E HN 0.608 nan 8.360 nan 0.000 0.504 18 F N -0.563 119.386 119.950 -0.002 0.000 2.530 18 F HA 0.065 4.582 4.527 -0.016 0.000 0.292 18 F C 2.015 177.813 175.800 -0.002 0.000 1.109 18 F CA 0.413 58.413 58.000 -0.001 0.000 1.450 18 F CB 0.779 39.779 39.000 -0.001 0.000 1.114 18 F HN 0.123 nan 8.300 nan 0.000 0.560 19 V N 0.564 120.490 119.914 0.019 0.000 2.725 19 V HA -0.121 3.980 4.120 -0.032 0.000 0.247 19 V C 2.582 178.647 176.094 -0.047 0.000 1.058 19 V CA 1.926 64.167 62.300 -0.097 0.000 1.080 19 V CB -0.685 31.102 31.823 -0.060 0.000 0.713 19 V HN 0.452 nan 8.190 nan 0.000 0.465 20 E N 0.822 121.026 120.200 0.007 0.000 2.051 20 E HA -0.263 4.068 4.350 -0.032 0.000 0.192 20 E C 2.201 178.809 176.600 0.014 0.000 0.991 20 E CA 1.672 58.079 56.400 0.012 0.000 0.799 20 E CB -0.509 29.207 29.700 0.027 0.000 0.748 20 E HN 0.672 nan 8.360 nan 0.000 0.449 21 R N -0.347 120.178 120.500 0.041 0.000 2.075 21 R HA 0.101 4.422 4.340 -0.032 0.000 0.232 21 R C 2.710 179.021 176.300 0.018 0.000 1.126 21 R CA 1.374 57.504 56.100 0.049 0.000 0.963 21 R CB -0.446 29.917 30.300 0.104 0.000 0.858 21 R HN 0.360 nan 8.270 nan 0.000 0.435 22 L N 0.317 121.522 121.223 -0.030 0.000 2.093 22 L HA -0.120 4.201 4.340 -0.032 0.000 0.208 22 L C 3.009 179.850 176.870 -0.048 0.000 1.085 22 L CA 1.717 56.512 54.840 -0.074 0.000 0.755 22 L CB -1.076 40.851 42.059 -0.220 0.000 0.904 22 L HN 0.469 nan 8.230 nan 0.000 0.435 23 T N -1.405 113.120 114.554 -0.048 0.000 2.788 23 T HA -0.183 4.148 4.350 -0.032 0.000 0.268 23 T C 2.050 176.747 174.700 -0.004 0.000 1.044 23 T CA 2.020 64.103 62.100 -0.028 0.000 1.139 23 T CB -0.359 68.491 68.868 -0.030 0.000 0.867 23 T HN 0.208 nan 8.240 nan 0.000 0.454 24 S N 0.607 116.307 115.700 -0.000 0.000 2.380 24 S HA -0.097 4.354 4.470 -0.032 0.000 0.217 24 S C 2.378 176.986 174.600 0.013 0.000 1.036 24 S CA 1.403 59.608 58.200 0.009 0.000 1.050 24 S CB -0.718 62.489 63.200 0.011 0.000 1.016 24 S HN 0.408 nan 8.310 nan 0.000 0.419 25 V N 2.614 122.535 119.914 0.011 0.000 2.277 25 V HA -0.331 3.770 4.120 -0.032 0.000 0.253 25 V C 2.682 178.786 176.094 0.017 0.000 1.067 25 V CA 2.001 64.305 62.300 0.007 0.000 1.047 25 V CB -1.460 30.365 31.823 0.004 0.000 0.649 25 V HN 0.587 nan 8.190 nan 0.000 0.447 26 A N -0.370 122.471 122.820 0.036 0.000 1.917 26 A HA -0.172 4.129 4.320 -0.032 0.000 0.219 26 A C 2.386 180.040 177.584 0.116 0.000 1.182 26 A CA 2.554 54.651 52.037 0.099 0.000 0.633 26 A CB -0.779 18.276 19.000 0.091 0.000 0.819 26 A HN 0.643 nan 8.150 nan 0.000 0.448 27 A N -0.833 122.025 122.820 0.063 0.000 1.832 27 A HA 0.171 4.472 4.320 -0.032 0.000 0.214 27 A C 2.097 179.711 177.584 0.050 0.000 1.204 27 A CA 2.090 54.160 52.037 0.055 0.000 0.606 27 A CB -1.164 17.853 19.000 0.028 0.000 0.849 27 A HN 0.827 nan 8.150 nan 0.000 0.445 28 E N -0.836 119.382 120.200 0.029 0.000 2.533 28 E HA 0.314 4.645 4.350 -0.032 0.000 0.201 28 E C 1.194 177.798 176.600 0.007 0.000 1.097 28 E CA 1.371 57.781 56.400 0.017 0.000 0.887 28 E CB -1.445 28.260 29.700 0.010 0.000 0.855 28 E HN 1.103 nan 8.360 nan 0.000 0.540 29 I N -1.943 118.632 120.570 0.008 0.000 4.049 29 I HA 0.315 4.466 4.170 -0.032 0.000 0.237 29 I C 2.325 178.422 176.117 -0.033 0.000 1.076 29 I CA 0.636 61.909 61.300 -0.044 0.000 1.610 29 I CB -0.899 37.042 38.000 -0.097 0.000 1.544 29 I HN 0.358 nan 8.210 nan 0.000 0.458 30 Y N 1.363 121.660 120.300 -0.004 0.000 2.241 30 Y HA 0.095 4.634 4.550 -0.019 0.000 0.286 30 Y C 2.134 178.032 175.900 -0.004 0.000 1.166 30 Y CA 2.188 60.285 58.100 -0.005 0.000 1.203 30 Y CB 0.190 38.646 38.460 -0.007 0.000 0.977 30 Y HN 0.785 nan 8.280 nan 0.000 0.529 31 G N -1.562 107.329 108.800 0.152 0.000 3.151 31 G HA2 -0.229 3.712 3.960 -0.032 0.000 0.197 31 G HA3 -0.229 3.712 3.960 -0.032 0.000 0.197 31 G C 0.338 175.276 174.900 0.062 0.000 1.682 31 G CA -0.116 45.037 45.100 0.089 0.000 1.205 31 G HN 0.013 nan 8.290 nan 0.000 0.510 32 M N 1.966 121.601 119.600 0.059 0.000 1.796 32 M HA 0.322 4.783 4.480 -0.032 0.000 0.161 32 M C 0.242 176.557 176.300 0.025 0.000 1.234 32 M CA 0.731 56.047 55.300 0.027 0.000 0.734 32 M CB -0.907 31.695 32.600 0.003 0.000 1.055 32 M HN 0.495 nan 8.290 nan 0.000 0.301 33 D N 0.048 120.454 120.400 0.011 0.000 2.588 33 D HA 0.333 4.954 4.640 -0.032 0.000 0.268 33 D C 0.905 177.206 176.300 0.003 0.000 1.176 33 D CA -0.764 53.241 54.000 0.009 0.000 1.080 33 D CB 0.569 41.372 40.800 0.004 0.000 1.186 33 D HN 0.345 nan 8.370 nan 0.000 0.619 34 R N 0.037 120.537 120.500 0.000 0.000 2.417 34 R HA -0.088 4.233 4.340 -0.032 0.000 0.220 34 R C 1.648 177.940 176.300 -0.012 0.000 1.128 34 R CA 0.633 56.730 56.100 -0.005 0.000 1.048 34 R CB -1.159 29.137 30.300 -0.005 0.000 0.835 34 R HN 0.584 nan 8.270 nan 0.000 0.483 35 S N 1.578 117.271 115.700 -0.012 0.000 2.315 35 S HA 0.135 4.586 4.470 -0.032 0.000 0.196 35 S C 1.742 176.328 174.600 -0.024 0.000 1.045 35 S CA 0.669 58.858 58.200 -0.017 0.000 1.055 35 S CB -0.348 62.843 63.200 -0.015 0.000 0.963 35 S HN 0.259 nan 8.310 nan 0.000 0.439 36 A N 0.063 122.866 122.820 -0.028 0.000 2.208 36 A HA 0.422 4.723 4.320 -0.032 0.000 0.202 36 A C -0.044 177.509 177.584 -0.051 0.000 1.327 36 A CA 0.431 52.443 52.037 -0.041 0.000 0.930 36 A CB -0.927 18.044 19.000 -0.048 0.000 0.757 36 A HN 0.383 nan 8.150 nan 0.000 0.507 37 I N 0.077 120.623 120.570 -0.039 0.000 2.499 37 I HA 0.392 4.543 4.170 -0.032 0.000 0.288 37 I C -0.258 175.833 176.117 -0.043 0.000 1.048 37 I CA 0.182 61.458 61.300 -0.040 0.000 1.062 37 I CB 2.447 40.436 38.000 -0.018 0.000 1.238 37 I HN 0.129 nan 8.210 nan 0.000 0.426 38 T N 4.553 119.076 114.554 -0.052 0.000 2.933 38 T HA 0.776 5.107 4.350 -0.032 0.000 0.305 38 T C -0.399 174.255 174.700 -0.076 0.000 1.092 38 T CA -0.603 61.460 62.100 -0.061 0.000 1.008 38 T CB 1.709 70.542 68.868 -0.058 0.000 1.102 38 T HN 0.062 nan 8.240 nan 0.000 0.469 39 I N 1.358 121.870 120.570 -0.096 0.000 2.918 39 I HA 0.659 4.810 4.170 -0.032 0.000 0.316 39 I C -0.422 175.612 176.117 -0.138 0.000 1.001 39 I CA -1.262 59.960 61.300 -0.129 0.000 1.142 39 I CB 1.048 38.945 38.000 -0.172 0.000 1.356 39 I HN 0.582 nan 8.210 nan 0.000 0.524 40 L N 4.236 125.353 121.223 -0.177 0.000 2.676 40 L HA 0.429 4.750 4.340 -0.032 0.000 0.262 40 L C -1.207 175.473 176.870 -0.316 0.000 0.965 40 L CA -0.051 54.648 54.840 -0.235 0.000 0.920 40 L CB 1.178 43.101 42.059 -0.227 0.000 1.260 40 L HN 0.369 nan 8.230 nan 0.000 0.422 41 I N 2.473 122.863 120.570 -0.300 0.000 2.392 41 I HA 0.428 4.579 4.170 -0.032 0.000 0.295 41 I C -0.340 175.564 176.117 -0.355 0.000 0.985 41 I CA -0.668 60.480 61.300 -0.253 0.000 1.221 41 I CB 1.487 39.439 38.000 -0.080 0.000 1.366 41 I HN 0.496 nan 8.210 nan 0.000 0.467 42 H N 4.841 123.805 119.070 -0.178 0.000 2.529 42 H HA 0.398 4.932 4.556 -0.035 0.000 0.348 42 H C -0.773 174.549 175.328 -0.010 0.000 1.152 42 H CA -0.539 55.419 56.048 -0.150 0.000 1.202 42 H CB 2.081 31.628 29.762 -0.359 0.000 1.562 42 H HN 0.548 nan 8.280 nan 0.000 0.515 43 E N 2.681 122.977 120.200 0.160 0.000 3.896 43 E HA 0.181 4.512 4.350 -0.032 0.000 0.217 43 E C -2.474 174.198 176.600 0.121 0.000 1.150 43 E CA -1.727 54.748 56.400 0.125 0.000 1.338 43 E CB 1.081 30.828 29.700 0.079 0.000 1.242 43 E HN 0.379 nan 8.360 nan 0.000 0.435 44 P HA 0.040 nan 4.420 nan 0.000 0.263 44 P C -2.299 175.047 177.300 0.077 0.000 1.195 44 P CA -0.843 62.326 63.100 0.114 0.000 0.762 44 P CB 0.088 31.870 31.700 0.137 0.000 0.799 45 P HA -0.050 nan 4.420 nan 0.000 0.268 45 P C 0.819 178.138 177.300 0.033 0.000 1.208 45 P CA 0.010 63.134 63.100 0.040 0.000 0.777 45 P CB 0.497 32.215 31.700 0.031 0.000 0.875 46 A N 2.396 125.232 122.820 0.026 0.000 2.245 46 A HA -0.197 4.104 4.320 -0.032 0.000 0.217 46 A C 1.562 179.154 177.584 0.013 0.000 1.171 46 A CA 1.557 53.606 52.037 0.019 0.000 0.688 46 A CB -0.918 18.091 19.000 0.015 0.000 0.781 46 A HN 0.613 nan 8.150 nan 0.000 0.479 47 E N -0.574 119.634 120.200 0.014 0.000 2.447 47 E HA 0.022 4.353 4.350 -0.032 0.000 0.195 47 E C 0.638 177.242 176.600 0.007 0.000 1.028 47 E CA 0.432 56.837 56.400 0.009 0.000 0.876 47 E CB 0.056 29.761 29.700 0.009 0.000 0.885 47 E HN 0.552 nan 8.360 nan 0.000 0.500 48 N N -0.051 118.656 118.700 0.012 0.000 2.235 48 N HA 0.088 4.809 4.740 -0.032 0.000 0.209 48 N C -1.112 174.397 175.510 -0.002 0.000 1.122 48 N CA 0.133 53.188 53.050 0.007 0.000 0.845 48 N CB 1.221 39.720 38.487 0.019 0.000 1.004 48 N HN -0.106 nan 8.380 nan 0.000 0.499 49 V N -0.233 119.681 119.914 -0.001 0.000 2.525 49 V HA 0.763 4.864 4.120 -0.032 0.000 0.299 49 V C 0.336 176.422 176.094 -0.013 0.000 1.034 49 V CA -1.172 61.122 62.300 -0.010 0.000 0.863 49 V CB 1.606 33.433 31.823 0.007 0.000 0.999 49 V HN 0.087 nan 8.190 nan 0.000 0.423 50 G N 2.706 111.492 108.800 -0.023 0.000 2.461 50 G HA2 0.678 4.619 3.960 -0.032 0.000 0.323 50 G HA3 0.678 4.619 3.960 -0.032 0.000 0.323 50 G C -1.295 173.593 174.900 -0.020 0.000 1.229 50 G CA -0.650 44.438 45.100 -0.019 0.000 0.941 50 G HN 0.586 nan 8.290 nan 0.000 0.477 51 V N 1.613 121.519 119.914 -0.014 0.000 2.482 51 V HA 0.651 4.752 4.120 -0.032 0.000 0.295 51 V C 1.044 177.132 176.094 -0.010 0.000 1.026 51 V CA 0.410 62.703 62.300 -0.012 0.000 0.856 51 V CB 0.886 32.705 31.823 -0.007 0.000 1.001 51 V HN 1.729 nan 8.190 nan 0.000 0.424 52 G N 3.358 112.152 108.800 -0.011 0.000 2.189 52 G HA2 -0.010 3.931 3.960 -0.032 0.000 0.267 52 G HA3 -0.010 3.931 3.960 -0.032 0.000 0.267 52 G C 1.149 176.043 174.900 -0.009 0.000 0.975 52 G CA 0.778 45.873 45.100 -0.009 0.000 0.644 52 G HN 2.347 nan 8.290 nan 0.000 0.537 53 G N -2.981 105.813 108.800 -0.011 0.000 2.184 53 G HA2 0.470 4.411 3.960 -0.032 0.000 0.206 53 G HA3 0.470 4.411 3.960 -0.032 0.000 0.206 53 G C 0.247 175.142 174.900 -0.008 0.000 0.995 53 G CA 1.341 46.435 45.100 -0.010 0.000 0.651 53 G HN 2.120 nan 8.290 nan 0.000 0.511 54 K N 0.829 121.225 120.400 -0.008 0.000 2.345 54 K HA 0.860 5.161 4.320 -0.032 0.000 0.255 54 K C 0.344 176.941 176.600 -0.006 0.000 0.934 54 K CA -0.605 55.679 56.287 -0.006 0.000 0.801 54 K CB 1.104 33.602 32.500 -0.004 0.000 1.137 54 K HN 0.627 nan 8.250 nan 0.000 0.424 55 L N 2.366 123.586 121.223 -0.005 0.000 2.483 55 L HA 0.206 4.527 4.340 -0.032 0.000 0.275 55 L C 1.640 178.509 176.870 -0.001 0.000 1.220 55 L CA -0.183 54.655 54.840 -0.003 0.000 0.833 55 L CB 0.541 42.599 42.059 -0.001 0.000 1.102 55 L HN 0.742 nan 8.230 nan 0.000 0.490 56 I N 1.181 121.752 120.570 0.002 0.000 2.916 56 I HA -0.215 3.936 4.170 -0.032 0.000 0.267 56 I C 2.297 178.417 176.117 0.004 0.000 1.263 56 I CA 0.835 62.138 61.300 0.004 0.000 1.471 56 I CB -0.156 37.849 38.000 0.008 0.000 1.089 56 I HN 0.839 nan 8.210 nan 0.000 0.468 57 A N 0.603 123.426 122.820 0.004 0.000 1.832 57 A HA -0.117 4.184 4.320 -0.032 0.000 0.214 57 A C 0.940 178.526 177.584 0.002 0.000 1.200 57 A CA 1.280 53.320 52.037 0.004 0.000 0.610 57 A CB -0.450 18.553 19.000 0.004 0.000 0.842 57 A HN 0.284 nan 8.150 nan 0.000 0.444 58 D N 0.000 120.401 120.400 0.001 0.000 6.856 58 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 58 D CA 0.000 54.000 54.000 0.000 0.000 0.868 58 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 58 D HN 0.000 nan 8.370 nan 0.000 0.683