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 3esp_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.229 177.300 -0.118 0.000 1.155 11 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 11 P CB 0.000 31.760 31.700 0.100 0.000 0.726 12 L N 1.580 122.639 121.223 -0.273 0.000 2.439 12 L HA 0.783 5.113 4.340 -0.016 0.000 0.270 12 L C -1.073 175.670 176.870 -0.212 0.000 0.972 12 L CA -0.399 54.251 54.840 -0.316 0.000 0.836 12 L CB 2.196 43.873 42.059 -0.635 0.000 1.255 12 L HN 0.059 nan 8.230 nan 0.000 0.404 13 M N 5.341 124.833 119.600 -0.179 0.000 2.457 13 M HA 0.645 5.116 4.480 -0.016 0.000 0.300 13 M C -1.929 174.248 176.300 -0.205 0.000 1.141 13 M CA -0.617 54.535 55.300 -0.245 0.000 0.901 13 M CB 2.262 34.683 32.600 -0.298 0.000 1.687 13 M HN 0.370 nan 8.290 nan 0.000 0.449 14 V N 4.015 123.796 119.914 -0.220 0.000 2.540 14 V HA 0.564 4.674 4.120 -0.016 0.000 0.302 14 V C -0.688 175.303 176.094 -0.172 0.000 1.035 14 V CA -0.793 61.408 62.300 -0.164 0.000 0.873 14 V CB 2.022 33.767 31.823 -0.130 0.000 0.992 14 V HN 0.861 nan 8.190 nan 0.000 0.428 15 K N 3.252 123.572 120.400 -0.135 0.000 2.397 15 K HA 0.818 5.129 4.320 -0.016 0.000 0.253 15 K C -1.781 174.756 176.600 -0.106 0.000 0.932 15 K CA -0.472 55.746 56.287 -0.116 0.000 0.795 15 K CB 2.173 34.617 32.500 -0.092 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.363 125.205 119.914 -0.121 0.000 2.588 16 V HA 0.512 4.622 4.120 -0.016 0.000 0.304 16 V C -0.656 175.353 176.094 -0.142 0.000 1.042 16 V CA -0.893 61.317 62.300 -0.150 0.000 0.877 16 V CB 1.511 33.196 31.823 -0.229 0.000 0.996 16 V HN 0.698 nan 8.190 nan 0.000 0.425 17 L N 2.867 124.026 121.223 -0.108 0.000 2.341 17 L HA 0.684 5.014 4.340 -0.016 0.000 0.267 17 L C -0.976 175.867 176.870 -0.045 0.000 1.009 17 L CA -0.597 54.205 54.840 -0.062 0.000 0.819 17 L CB 2.374 44.427 42.059 -0.010 0.000 1.323 17 L HN 0.589 nan 8.230 nan 0.000 0.425 18 D N 0.855 121.263 120.400 0.013 0.000 2.381 18 D HA 0.403 5.033 4.640 -0.016 0.000 0.235 18 D C 0.290 176.702 176.300 0.187 0.000 1.068 18 D CA -0.387 53.687 54.000 0.124 0.000 0.832 18 D CB 2.259 43.143 40.800 0.140 0.000 1.101 18 D HN 0.587 nan 8.370 nan 0.000 0.515 19 A N 3.228 126.198 122.820 0.251 0.000 2.169 19 A HA 0.057 4.368 4.320 -0.016 0.000 0.212 19 A C 1.816 179.520 177.584 0.201 0.000 1.153 19 A CA 0.479 52.635 52.037 0.198 0.000 0.756 19 A CB 0.143 19.255 19.000 0.186 0.000 0.813 19 A HN 0.472 nan 8.150 nan 0.000 0.471 20 V N -0.375 119.714 119.914 0.291 0.000 2.426 20 V HA -0.074 4.036 4.120 -0.016 0.000 0.242 20 V C 2.369 178.574 176.094 0.185 0.000 1.036 20 V CA 1.587 64.029 62.300 0.237 0.000 1.044 20 V CB -0.529 31.483 31.823 0.316 0.000 0.688 20 V HN 0.499 nan 8.190 nan 0.000 0.462 21 R N 0.058 120.680 120.500 0.204 0.000 2.265 21 R HA 0.260 4.591 4.340 -0.016 0.000 0.194 21 R C 1.334 177.697 176.300 0.106 0.000 0.931 21 R CA 0.679 56.863 56.100 0.140 0.000 1.032 21 R CB 0.286 30.671 30.300 0.141 0.000 0.980 21 R HN 0.540 nan 8.270 nan 0.000 0.497 22 G N 2.359 111.225 108.800 0.110 0.000 2.324 22 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.292 22 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.292 22 G C -0.167 174.771 174.900 0.063 0.000 1.079 22 G CA 0.538 45.685 45.100 0.079 0.000 1.026 22 G HN 0.452 nan 8.290 nan 0.000 0.506 23 S N -1.451 114.290 115.700 0.067 0.000 2.638 23 S HA 0.887 5.348 4.470 -0.016 0.000 0.274 23 S C -3.063 171.555 174.600 0.030 0.000 1.157 23 S CA -1.411 56.819 58.200 0.050 0.000 0.826 23 S CB 2.890 66.127 63.200 0.062 0.000 1.139 23 S HN 0.119 nan 8.310 nan 0.000 0.474 24 P HA 0.372 nan 4.420 nan 0.000 0.270 24 P C -1.039 176.243 177.300 -0.030 0.000 1.223 24 P CA -0.225 62.864 63.100 -0.018 0.000 0.785 24 P CB 0.261 31.953 31.700 -0.014 0.000 0.923 25 A N 3.275 126.015 122.820 -0.133 0.000 2.366 25 A HA 0.420 4.731 4.320 -0.016 0.000 0.322 25 A C 0.038 177.517 177.584 -0.175 0.000 1.397 25 A CA -0.484 51.377 52.037 -0.294 0.000 0.984 25 A CB -0.862 17.677 19.000 -0.768 0.000 1.149 25 A HN 0.431 nan 8.150 nan 0.000 0.540 26 I N 1.975 122.556 120.570 0.019 0.000 2.440 26 I HA 0.213 4.373 4.170 -0.016 0.000 0.294 26 I C 0.042 176.193 176.117 0.056 0.000 0.995 26 I CA -0.472 60.843 61.300 0.025 0.000 1.306 26 I CB 0.852 38.877 38.000 0.041 0.000 1.407 26 I HN 0.713 nan 8.210 nan 0.000 0.501 27 N N 2.324 121.029 118.700 0.009 0.000 2.754 27 N HA -0.130 4.600 4.740 -0.016 0.000 0.248 27 N C -0.843 174.680 175.510 0.022 0.000 1.093 27 N CA 0.393 53.451 53.050 0.014 0.000 0.699 27 N CB -1.519 36.984 38.487 0.026 0.000 1.016 27 N HN 0.272 nan 8.380 nan 0.000 0.552 28 V N 0.075 119.970 119.914 -0.032 0.000 2.432 28 V HA 0.639 4.750 4.120 -0.016 0.000 0.275 28 V C 1.075 177.133 176.094 -0.060 0.000 1.043 28 V CA -0.753 61.510 62.300 -0.061 0.000 0.925 28 V CB 1.465 33.154 31.823 -0.223 0.000 0.985 28 V HN 0.407 nan 8.190 nan 0.000 0.466 29 A N 5.264 128.071 122.820 -0.021 0.000 2.401 29 A HA 0.636 4.947 4.320 -0.016 0.000 0.259 29 A C -0.386 177.180 177.584 -0.029 0.000 1.103 29 A CA -0.201 51.819 52.037 -0.027 0.000 0.789 29 A CB 0.462 19.499 19.000 0.061 0.000 1.035 29 A HN 0.732 nan 8.150 nan 0.000 0.491 30 V N 4.643 124.483 119.914 -0.124 0.000 2.577 30 V HA 0.361 4.471 4.120 -0.016 0.000 0.303 30 V C -0.628 175.311 176.094 -0.259 0.000 1.042 30 V CA -0.569 61.666 62.300 -0.107 0.000 0.872 30 V CB 1.556 33.308 31.823 -0.119 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 2.977 121.985 119.070 -0.105 0.000 2.489 31 H HA 0.638 5.184 4.556 -0.016 0.000 0.343 31 H C -1.056 174.107 175.328 -0.274 0.000 1.086 31 H CA -0.517 55.392 56.048 -0.232 0.000 1.198 31 H CB 2.610 32.225 29.762 -0.244 0.000 1.490 31 H HN 0.409 nan 8.280 nan 0.000 0.504 32 V N 4.684 124.448 119.914 -0.251 0.000 2.513 32 V HA 0.333 4.443 4.120 -0.016 0.000 0.299 32 V C -0.505 175.431 176.094 -0.263 0.000 1.035 32 V CA -0.587 61.669 62.300 -0.074 0.000 0.889 32 V CB 1.025 32.952 31.823 0.173 0.000 0.988 32 V HN 0.481 nan 8.190 nan 0.000 0.440 33 F N 2.712 122.774 119.950 0.186 0.000 2.561 33 F HA 0.729 5.246 4.527 -0.016 0.000 0.321 33 F C 0.162 176.086 175.800 0.205 0.000 1.065 33 F CA -0.797 57.338 58.000 0.225 0.000 0.934 33 F CB 1.947 41.022 39.000 0.125 0.000 1.215 33 F HN 0.311 nan 8.300 nan 0.000 0.471 34 R N 1.712 122.416 120.500 0.340 0.000 2.562 34 R HA 0.379 4.710 4.340 -0.016 0.000 0.298 34 R C -0.911 175.407 176.300 0.031 0.000 0.961 34 R CA -0.931 55.108 56.100 -0.100 0.000 0.881 34 R CB 1.552 31.558 30.300 -0.489 0.000 1.159 34 R HN 0.704 nan 8.270 nan 0.000 0.450 35 K N 2.750 123.035 120.400 -0.191 0.000 2.383 35 K HA 0.224 4.534 4.320 -0.016 0.000 0.286 35 K C -0.600 175.802 176.600 -0.330 0.000 1.051 35 K CA -0.065 55.929 56.287 -0.487 0.000 0.974 35 K CB 0.925 32.978 32.500 -0.744 0.000 0.968 35 K HN 0.658 nan 8.250 nan 0.000 0.475 36 A N 3.436 126.091 122.820 -0.274 0.000 2.259 36 A HA 0.442 4.752 4.320 -0.016 0.000 0.278 36 A C 1.127 178.596 177.584 -0.191 0.000 1.107 36 A CA 0.313 52.244 52.037 -0.176 0.000 0.828 36 A CB 0.576 19.510 19.000 -0.110 0.000 1.111 36 A HN 0.929 nan 8.150 nan 0.000 0.498 37 A N 0.054 122.795 122.820 -0.133 0.000 1.978 37 A HA -0.136 4.175 4.320 -0.016 0.000 0.220 37 A C 1.298 178.808 177.584 -0.123 0.000 1.170 37 A CA 2.118 54.084 52.037 -0.118 0.000 0.636 37 A CB -0.620 18.331 19.000 -0.082 0.000 0.810 37 A HN 0.877 nan 8.150 nan 0.000 0.448 38 D N -2.332 117.994 120.400 -0.122 0.000 2.325 38 D HA 0.116 4.746 4.640 -0.016 0.000 0.225 38 D C -0.223 175.982 176.300 -0.159 0.000 1.096 38 D CA 0.548 54.479 54.000 -0.116 0.000 0.844 38 D CB -0.213 40.536 40.800 -0.085 0.000 0.925 38 D HN 0.270 nan 8.370 nan 0.000 0.513 39 D N -0.571 119.693 120.400 -0.226 0.000 3.028 39 D HA -0.156 4.475 4.640 -0.016 0.000 0.207 39 D C -0.069 175.974 176.300 -0.429 0.000 1.100 39 D CA 1.478 55.282 54.000 -0.326 0.000 0.995 39 D CB -1.835 38.822 40.800 -0.239 0.000 1.108 39 D HN 0.592 nan 8.370 nan 0.000 0.421 40 T N -3.034 111.325 114.554 -0.325 0.000 2.849 40 T HA 0.430 4.770 4.350 -0.016 0.000 0.284 40 T C 0.254 174.727 174.700 -0.377 0.000 1.004 40 T CA -0.544 61.379 62.100 -0.295 0.000 1.021 40 T CB 0.924 69.724 68.868 -0.113 0.000 1.013 40 T HN 0.186 nan 8.240 nan 0.000 0.527 41 W N 1.763 123.018 121.300 -0.077 0.000 2.342 41 W HA 0.359 5.010 4.660 -0.016 0.000 0.310 41 W C 0.605 177.179 176.519 0.092 0.000 1.128 41 W CA -0.822 56.490 57.345 -0.055 0.000 1.322 41 W CB 0.524 29.821 29.460 -0.271 0.000 1.251 41 W HN 0.828 nan 8.180 nan 0.000 0.439 42 E N 4.884 125.319 120.200 0.392 0.000 2.197 42 E HA 0.411 4.751 4.350 -0.016 0.000 0.281 42 E C -2.439 174.447 176.600 0.476 0.000 0.995 42 E CA -2.459 54.151 56.400 0.350 0.000 0.808 42 E CB 1.238 31.054 29.700 0.192 0.000 1.093 42 E HN 0.055 nan 8.360 nan 0.000 0.394 43 P HA -0.069 nan 4.420 nan 0.000 0.264 43 P C -1.197 176.210 177.300 0.178 0.000 1.183 43 P CA 0.239 63.438 63.100 0.164 0.000 0.763 43 P CB 0.242 32.014 31.700 0.118 0.000 0.807 44 F N 3.117 123.022 119.950 -0.075 0.000 2.531 44 F HA 0.591 5.109 4.527 -0.016 0.000 0.273 44 F C -0.029 175.755 175.800 -0.026 0.000 0.960 44 F CA 0.534 58.546 58.000 0.020 0.000 1.207 44 F CB 0.407 39.497 39.000 0.151 0.000 1.012 44 F HN 0.377 nan 8.300 nan 0.000 0.738 45 A N -0.161 122.593 122.820 -0.110 0.000 2.608 45 A HA 0.675 4.985 4.320 -0.016 0.000 0.292 45 A C -1.118 176.350 177.584 -0.194 0.000 1.066 45 A CA 0.104 52.019 52.037 -0.203 0.000 0.676 45 A CB 0.720 19.601 19.000 -0.199 0.000 1.277 45 A HN 0.577 nan 8.150 nan 0.000 0.413 46 S N -0.612 114.951 115.700 -0.229 0.000 2.611 46 S HA 0.980 5.440 4.470 -0.016 0.000 0.268 46 S C -0.196 174.246 174.600 -0.263 0.000 1.156 46 S CA 0.008 58.008 58.200 -0.334 0.000 0.817 46 S CB 1.088 63.950 63.200 -0.564 0.000 1.122 46 S HN 2.707 nan 8.310 nan 0.000 0.466 47 G N 0.304 108.933 108.800 -0.286 0.000 2.340 47 G HA2 0.538 4.489 3.960 -0.016 0.000 0.299 47 G HA3 0.538 4.489 3.960 -0.016 0.000 0.299 47 G C -2.382 172.418 174.900 -0.166 0.000 1.291 47 G CA -0.867 44.121 45.100 -0.187 0.000 0.841 47 G HN 0.637 nan 8.290 nan 0.000 0.500 48 K N 0.906 121.241 120.400 -0.109 0.000 2.316 48 K HA 0.585 4.896 4.320 -0.016 0.000 0.251 48 K C 0.156 176.714 176.600 -0.070 0.000 0.934 48 K CA -0.516 55.722 56.287 -0.083 0.000 0.802 48 K CB 1.866 34.334 32.500 -0.054 0.000 1.171 48 K HN 0.921 nan 8.250 nan 0.000 0.426 49 T N -1.016 113.492 114.554 -0.076 0.000 2.932 49 T HA 0.084 4.424 4.350 -0.016 0.000 0.312 49 T C 0.925 175.602 174.700 -0.038 0.000 1.071 49 T CA -0.469 61.590 62.100 -0.069 0.000 1.128 49 T CB 0.557 69.366 68.868 -0.098 0.000 0.984 49 T HN 0.558 nan 8.240 nan 0.000 0.549 50 S N 1.594 117.283 115.700 -0.019 0.000 2.652 50 S HA 0.221 4.682 4.470 -0.016 0.000 0.267 50 S C 1.148 175.745 174.600 -0.005 0.000 1.201 50 S CA -0.828 57.370 58.200 -0.004 0.000 0.996 50 S CB 0.397 63.609 63.200 0.019 0.000 1.054 50 S HN 0.740 nan 8.310 nan 0.000 0.561 51 E N 0.687 120.887 120.200 -0.000 0.000 2.333 51 E HA -0.086 4.254 4.350 -0.016 0.000 0.198 51 E C 1.843 178.445 176.600 0.002 0.000 1.007 51 E CA 1.327 57.728 56.400 0.002 0.000 0.845 51 E CB -0.371 29.330 29.700 0.001 0.000 0.766 51 E HN 0.762 nan 8.360 nan 0.000 0.507 52 S N -1.340 114.363 115.700 0.005 0.000 2.556 52 S HA 0.266 4.726 4.470 -0.016 0.000 0.216 52 S C 1.479 176.077 174.600 -0.004 0.000 0.970 52 S CA 0.455 58.660 58.200 0.008 0.000 0.912 52 S CB 0.553 63.767 63.200 0.023 0.000 0.790 52 S HN 0.243 nan 8.310 nan 0.000 0.504 53 G N 0.622 109.410 108.800 -0.021 0.000 2.162 53 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.260 53 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.260 53 G C -0.281 174.579 174.900 -0.066 0.000 0.976 53 G CA 0.280 45.346 45.100 -0.057 0.000 0.655 53 G HN 0.621 nan 8.290 nan 0.000 0.533 54 E N -0.935 119.247 120.200 -0.030 0.000 2.221 54 E HA 0.703 5.044 4.350 -0.016 0.000 0.268 54 E C -0.858 175.708 176.600 -0.056 0.000 0.933 54 E CA -1.070 55.293 56.400 -0.062 0.000 0.809 54 E CB 2.194 31.909 29.700 0.025 0.000 1.190 54 E HN 0.195 nan 8.360 nan 0.000 0.406 55 L N 2.898 124.015 121.223 -0.177 0.000 2.415 55 L HA 0.295 4.626 4.340 -0.016 0.000 0.268 55 L C -1.318 175.405 176.870 -0.245 0.000 0.984 55 L CA -0.298 54.461 54.840 -0.135 0.000 0.853 55 L CB 0.676 42.657 42.059 -0.131 0.000 1.215 55 L HN 0.564 nan 8.230 nan 0.000 0.419 56 H N 3.146 122.174 119.070 -0.071 0.000 2.544 56 H HA 0.552 5.099 4.556 -0.015 0.000 0.342 56 H C 0.765 176.048 175.328 -0.075 0.000 1.185 56 H CA 0.092 56.099 56.048 -0.069 0.000 1.264 56 H CB 1.922 31.650 29.762 -0.056 0.000 1.607 56 H HN 0.799 nan 8.280 nan 0.000 0.550 57 G N 1.096 109.926 108.800 0.049 0.000 2.143 57 G HA2 -0.268 3.682 3.960 -0.016 0.000 0.248 57 G HA3 -0.268 3.682 3.960 -0.016 0.000 0.248 57 G C 1.104 175.971 174.900 -0.056 0.000 0.991 57 G CA 0.548 45.645 45.100 -0.005 0.000 0.689 57 G HN 0.549 nan 8.290 nan 0.000 0.522 58 L N -0.977 120.197 121.223 -0.083 0.000 2.083 58 L HA 0.165 4.496 4.340 -0.016 0.000 0.209 58 L C 1.763 178.556 176.870 -0.129 0.000 1.083 58 L CA 2.058 56.832 54.840 -0.109 0.000 0.752 58 L CB -0.091 41.906 42.059 -0.104 0.000 0.899 58 L HN 0.484 nan 8.230 nan 0.000 0.433 59 T N -2.476 112.015 114.554 -0.104 0.000 2.671 59 T HA 0.440 4.780 4.350 -0.016 0.000 0.300 59 T C -0.915 173.765 174.700 -0.032 0.000 1.238 59 T CA -0.140 61.914 62.100 -0.076 0.000 1.020 59 T CB 1.654 70.555 68.868 0.054 0.000 1.503 59 T HN 0.163 nan 8.240 nan 0.000 0.497 60 T N -1.020 113.554 114.554 0.034 0.000 2.916 60 T HA 0.547 4.888 4.350 -0.016 0.000 0.292 60 T C 0.839 175.617 174.700 0.131 0.000 1.064 60 T CA -0.663 61.470 62.100 0.055 0.000 1.011 60 T CB 1.673 70.567 68.868 0.043 0.000 1.152 60 T HN 0.630 nan 8.240 nan 0.000 0.510 61 E N 0.274 120.545 120.200 0.119 0.000 2.118 61 E HA -0.211 4.129 4.350 -0.016 0.000 0.195 61 E C 1.733 178.440 176.600 0.178 0.000 0.992 61 E CA 1.444 57.944 56.400 0.167 0.000 0.804 61 E CB -0.054 29.719 29.700 0.122 0.000 0.741 61 E HN 0.817 nan 8.360 nan 0.000 0.458 62 E N 0.950 121.230 120.200 0.132 0.000 2.110 62 E HA -0.196 4.145 4.350 -0.016 0.000 0.193 62 E C 1.619 178.315 176.600 0.160 0.000 0.988 62 E CA 1.304 57.776 56.400 0.119 0.000 0.804 62 E CB 0.154 29.903 29.700 0.082 0.000 0.745 62 E HN 0.270 nan 8.360 nan 0.000 0.458 63 E N -0.965 119.357 120.200 0.204 0.000 2.230 63 E HA -0.059 4.282 4.350 -0.016 0.000 0.192 63 E C 0.039 176.937 176.600 0.496 0.000 0.987 63 E CA -0.035 56.540 56.400 0.291 0.000 0.841 63 E CB 0.062 29.888 29.700 0.210 0.000 0.783 63 E HN 0.148 nan 8.360 nan 0.000 0.481 64 F N 2.994 123.100 119.950 0.260 0.000 2.626 64 F HA 0.113 4.630 4.527 -0.017 0.000 0.353 64 F C 0.232 176.101 175.800 0.114 0.000 1.230 64 F CA -1.274 56.834 58.000 0.179 0.000 1.298 64 F CB -0.203 38.833 39.000 0.060 0.000 1.670 64 F HN -0.295 nan 8.300 nan 0.000 0.633 65 V N 0.472 120.407 119.914 0.034 0.000 3.214 65 V HA 0.343 4.453 4.120 -0.016 0.000 0.306 65 V C 0.500 176.491 176.094 -0.171 0.000 1.078 65 V CA -1.084 61.190 62.300 -0.044 0.000 1.077 65 V CB 0.658 32.493 31.823 0.020 0.000 1.121 65 V HN 0.447 nan 8.190 nan 0.000 0.468 66 E N 1.086 121.215 120.200 -0.119 0.000 2.437 66 E HA 0.462 4.802 4.350 -0.016 0.000 0.263 66 E C 0.377 176.889 176.600 -0.147 0.000 1.030 66 E CA 1.031 57.358 56.400 -0.121 0.000 0.934 66 E CB 0.526 30.191 29.700 -0.059 0.000 0.943 66 E HN 1.258 nan 8.360 nan 0.000 0.444 67 G N 1.285 109.984 108.800 -0.168 0.000 2.341 67 G HA2 0.152 4.103 3.960 -0.016 0.000 0.293 67 G HA3 0.152 4.103 3.960 -0.016 0.000 0.293 67 G C -1.326 173.375 174.900 -0.332 0.000 1.298 67 G CA -1.098 43.828 45.100 -0.289 0.000 0.868 67 G HN 0.391 nan 8.290 nan 0.000 0.540 68 I N 0.725 121.053 120.570 -0.403 0.000 2.331 68 I HA 0.493 4.654 4.170 -0.016 0.000 0.292 68 I C -0.715 175.131 176.117 -0.452 0.000 0.998 68 I CA -0.578 60.542 61.300 -0.301 0.000 1.267 68 I CB 1.128 39.042 38.000 -0.142 0.000 1.386 68 I HN 0.412 nan 8.210 nan 0.000 0.476 69 Y N 4.881 124.943 120.300 -0.396 0.000 2.524 69 Y HA 0.491 5.031 4.550 -0.017 0.000 0.344 69 Y C -0.075 175.638 175.900 -0.312 0.000 1.012 69 Y CA -0.873 57.007 58.100 -0.368 0.000 1.068 69 Y CB 1.896 39.937 38.460 -0.699 0.000 1.249 69 Y HN 0.378 nan 8.280 nan 0.000 0.468 70 K N 1.871 122.231 120.400 -0.066 0.000 2.376 70 K HA 0.691 5.002 4.320 -0.016 0.000 0.257 70 K C -2.048 174.586 176.600 0.058 0.000 0.939 70 K CA -0.599 55.565 56.287 -0.204 0.000 0.809 70 K CB 1.359 33.340 32.500 -0.864 0.000 1.121 70 K HN 0.535 nan 8.250 nan 0.000 0.425 71 V N 3.984 123.962 119.914 0.107 0.000 2.328 71 V HA 0.252 4.363 4.120 -0.016 0.000 0.278 71 V C -0.407 175.712 176.094 0.042 0.000 1.021 71 V CA -0.660 61.707 62.300 0.112 0.000 0.838 71 V CB 1.079 32.986 31.823 0.141 0.000 0.999 71 V HN 0.822 nan 8.190 nan 0.000 0.447 72 E N 5.004 125.238 120.200 0.056 0.000 2.133 72 E HA 0.566 4.907 4.350 -0.016 0.000 0.274 72 E C -1.103 175.497 176.600 -0.001 0.000 0.930 72 E CA -0.549 55.837 56.400 -0.024 0.000 0.770 72 E CB 1.211 30.892 29.700 -0.032 0.000 1.104 72 E HN 0.657 nan 8.360 nan 0.000 0.403 73 I N 3.830 124.373 120.570 -0.045 0.000 2.354 73 I HA 0.187 4.348 4.170 -0.016 0.000 0.292 73 I C -0.526 175.586 176.117 -0.007 0.000 0.989 73 I CA -0.837 60.432 61.300 -0.053 0.000 1.188 73 I CB 1.451 39.374 38.000 -0.128 0.000 1.342 73 I HN 0.408 nan 8.210 nan 0.000 0.457 74 D N 5.034 125.449 120.400 0.024 0.000 2.558 74 D HA 0.041 4.672 4.640 -0.016 0.000 0.221 74 D C 1.594 177.930 176.300 0.060 0.000 1.143 74 D CA 0.038 54.083 54.000 0.075 0.000 1.010 74 D CB 0.657 41.517 40.800 0.099 0.000 1.068 74 D HN 0.636 nan 8.370 nan 0.000 0.511 75 T N -1.799 112.793 114.554 0.064 0.000 2.867 75 T HA -0.173 4.168 4.350 -0.016 0.000 0.268 75 T C 1.721 176.558 174.700 0.229 0.000 1.057 75 T CA 0.661 62.812 62.100 0.084 0.000 1.136 75 T CB 0.261 69.211 68.868 0.136 0.000 0.874 75 T HN 0.186 nan 8.240 nan 0.000 0.466 76 K N 1.068 121.600 120.400 0.220 0.000 2.026 76 K HA -0.066 4.245 4.320 -0.016 0.000 0.208 76 K C 2.570 179.280 176.600 0.185 0.000 1.048 76 K CA 1.482 57.905 56.287 0.226 0.000 0.929 76 K CB -0.320 32.259 32.500 0.131 0.000 0.713 76 K HN 0.341 nan 8.250 nan 0.000 0.439 77 S N 0.100 115.877 115.700 0.129 0.000 2.382 77 S HA -0.175 4.286 4.470 -0.016 0.000 0.228 77 S C 1.579 176.221 174.600 0.071 0.000 1.027 77 S CA 1.240 59.495 58.200 0.091 0.000 0.991 77 S CB -0.468 62.778 63.200 0.076 0.000 0.823 77 S HN 0.424 nan 8.310 nan 0.000 0.469 78 Y N 0.883 121.137 120.300 -0.077 0.000 2.114 78 Y HA -0.194 4.346 4.550 -0.017 0.000 0.284 78 Y C 1.882 177.671 175.900 -0.185 0.000 1.143 78 Y CA 1.313 59.284 58.100 -0.214 0.000 1.135 78 Y CB -0.623 37.587 38.460 -0.418 0.000 0.980 78 Y HN 0.277 nan 8.280 nan 0.000 0.499 79 W N 0.799 122.104 121.300 0.008 0.000 2.381 79 W HA -0.124 4.529 4.660 -0.013 0.000 0.301 79 W C 2.449 178.917 176.519 -0.084 0.000 1.205 79 W CA 1.282 58.590 57.345 -0.061 0.000 1.285 79 W CB -0.209 29.295 29.460 0.072 0.000 1.133 79 W HN -0.109 nan 8.180 nan 0.000 0.521 80 K N 0.104 120.610 120.400 0.176 0.000 2.097 80 K HA -0.130 4.180 4.320 -0.016 0.000 0.206 80 K C 2.169 178.784 176.600 0.025 0.000 1.049 80 K CA 1.375 57.719 56.287 0.094 0.000 0.933 80 K CB -0.519 32.029 32.500 0.079 0.000 0.717 80 K HN 0.109 nan 8.250 nan 0.000 0.442 81 A N 0.862 123.661 122.820 -0.035 0.000 2.121 81 A HA -0.059 4.252 4.320 -0.016 0.000 0.218 81 A C 1.762 179.290 177.584 -0.093 0.000 1.154 81 A CA 1.032 53.027 52.037 -0.070 0.000 0.679 81 A CB -0.282 18.662 19.000 -0.093 0.000 0.795 81 A HN 0.181 nan 8.150 nan 0.000 0.458 82 L N -1.468 119.688 121.223 -0.112 0.000 2.607 82 L HA 0.249 4.579 4.340 -0.016 0.000 0.228 82 L C 1.511 178.393 176.870 0.020 0.000 1.123 82 L CA 0.452 55.249 54.840 -0.071 0.000 0.890 82 L CB 0.051 42.041 42.059 -0.114 0.000 1.103 82 L HN 0.521 nan 8.230 nan 0.000 0.468 83 G N 1.190 110.010 108.800 0.033 0.000 2.147 83 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.244 83 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.244 83 G C 0.043 174.986 174.900 0.071 0.000 1.005 83 G CA 0.021 45.150 45.100 0.048 0.000 0.713 83 G HN 0.310 nan 8.290 nan 0.000 0.515 84 I N 0.678 121.318 120.570 0.116 0.000 2.441 84 I HA 0.484 4.645 4.170 -0.016 0.000 0.295 84 I C 0.533 176.710 176.117 0.101 0.000 0.994 84 I CA -0.787 60.580 61.300 0.111 0.000 1.144 84 I CB 2.082 40.186 38.000 0.173 0.000 1.314 84 I HN 0.098 nan 8.210 nan 0.000 0.445 85 S N 7.452 123.180 115.700 0.046 0.000 2.439 85 S HA 0.489 4.949 4.470 -0.016 0.000 0.282 85 S C -2.280 172.292 174.600 -0.046 0.000 1.170 85 S CA -1.062 57.157 58.200 0.032 0.000 1.054 85 S CB 0.350 63.579 63.200 0.048 0.000 0.956 85 S HN 0.388 nan 8.310 nan 0.000 0.490 86 P HA 0.356 nan 4.420 nan 0.000 0.289 86 P C 0.153 177.278 177.300 -0.290 0.000 1.302 86 P CA -0.758 62.213 63.100 -0.215 0.000 0.923 86 P CB 1.022 32.734 31.700 0.020 0.000 1.238 87 F N 0.765 120.297 119.950 -0.697 0.000 2.179 87 F HA 0.084 4.608 4.527 -0.004 0.000 0.292 87 F C 0.859 176.396 175.800 -0.438 0.000 1.089 87 F CA 1.026 58.561 58.000 -0.775 0.000 1.295 87 F CB -0.617 37.668 39.000 -1.192 0.000 1.041 87 F HN 0.297 nan 8.300 nan 0.000 0.487 88 H N 0.410 119.393 119.070 -0.146 0.000 2.505 88 H HA 0.172 4.717 4.556 -0.019 0.000 0.351 88 H C 1.236 176.465 175.328 -0.165 0.000 1.151 88 H CA -0.142 55.807 56.048 -0.165 0.000 1.339 88 H CB 0.718 30.553 29.762 0.122 0.000 1.483 88 H HN 0.039 nan 8.280 nan 0.000 0.558 89 E N 1.402 121.512 120.200 -0.149 0.000 2.152 89 E HA -0.066 4.275 4.350 -0.016 0.000 0.192 89 E C 0.286 176.833 176.600 -0.089 0.000 0.983 89 E CA 1.116 57.399 56.400 -0.195 0.000 0.818 89 E CB 0.150 29.623 29.700 -0.378 0.000 0.758 89 E HN 0.775 nan 8.360 nan 0.000 0.467 90 H N -3.471 115.635 119.070 0.062 0.000 2.904 90 H HA 0.614 5.161 4.556 -0.015 0.000 0.290 90 H C -1.430 173.844 175.328 -0.090 0.000 1.437 90 H CA -0.808 55.238 56.048 -0.003 0.000 1.147 90 H CB 0.799 30.549 29.762 -0.020 0.000 1.824 90 H HN -0.054 nan 8.280 nan 0.000 0.505 91 A N 1.130 123.933 122.820 -0.028 0.000 2.318 91 A HA 0.523 4.833 4.320 -0.016 0.000 0.324 91 A C -0.611 176.913 177.584 -0.099 0.000 1.170 91 A CA -0.704 51.111 52.037 -0.370 0.000 0.810 91 A CB 1.163 19.585 19.000 -0.962 0.000 1.198 91 A HN 0.612 nan 8.150 nan 0.000 0.484 92 E N 1.013 121.218 120.200 0.009 0.000 2.222 92 E HA 0.564 4.904 4.350 -0.016 0.000 0.267 92 E C -1.457 175.185 176.600 0.071 0.000 0.884 92 E CA -0.878 55.536 56.400 0.023 0.000 0.764 92 E CB 2.525 32.240 29.700 0.024 0.000 1.169 92 E HN 0.315 nan 8.360 nan 0.000 0.413 93 V N 2.715 122.672 119.914 0.072 0.000 2.443 93 V HA 0.305 4.416 4.120 -0.016 0.000 0.293 93 V C -0.599 175.630 176.094 0.224 0.000 1.021 93 V CA -0.802 61.591 62.300 0.154 0.000 0.848 93 V CB 1.682 33.591 31.823 0.144 0.000 0.998 93 V HN 0.429 nan 8.190 nan 0.000 0.424 94 V N 6.595 126.648 119.914 0.232 0.000 2.487 94 V HA 0.748 4.859 4.120 -0.016 0.000 0.298 94 V C -0.546 175.742 176.094 0.324 0.000 1.028 94 V CA -0.512 61.907 62.300 0.199 0.000 0.860 94 V CB 1.304 33.206 31.823 0.132 0.000 0.991 94 V HN 0.835 nan 8.190 nan 0.000 0.427 95 F N 1.188 121.219 119.950 0.135 0.000 2.686 95 F HA 0.791 5.309 4.527 -0.017 0.000 0.311 95 F C -0.546 175.332 175.800 0.131 0.000 1.128 95 F CA -0.878 57.197 58.000 0.124 0.000 0.946 95 F CB 1.558 40.627 39.000 0.115 0.000 1.336 95 F HN 0.220 nan 8.300 nan 0.000 0.457 96 T N 1.966 116.646 114.554 0.210 0.000 2.795 96 T HA 0.709 5.049 4.350 -0.016 0.000 0.282 96 T C -0.169 174.652 174.700 0.201 0.000 0.980 96 T CA -0.270 61.877 62.100 0.078 0.000 1.012 96 T CB 1.221 70.135 68.868 0.077 0.000 0.936 96 T HN 0.910 nan 8.240 nan 0.000 0.457 97 A N 4.325 127.161 122.820 0.026 0.000 2.362 97 A HA 0.568 4.878 4.320 -0.016 0.000 0.276 97 A C 0.143 177.762 177.584 0.058 0.000 1.153 97 A CA -0.587 51.424 52.037 -0.044 0.000 0.813 97 A CB 0.126 18.779 19.000 -0.578 0.000 1.081 97 A HN 0.751 nan 8.150 nan 0.000 0.507 98 N N 2.017 120.848 118.700 0.218 0.000 2.410 98 N HA 0.174 4.905 4.740 -0.016 0.000 0.287 98 N C -0.737 174.869 175.510 0.160 0.000 1.044 98 N CA -0.465 52.675 53.050 0.150 0.000 0.881 98 N CB 1.997 40.575 38.487 0.151 0.000 1.405 98 N HN 0.565 nan 8.380 nan 0.000 0.490 99 D N 0.237 120.697 120.400 0.099 0.000 2.264 99 D HA -0.055 4.576 4.640 -0.016 0.000 0.208 99 D C 1.060 177.403 176.300 0.071 0.000 0.966 99 D CA 1.180 55.235 54.000 0.092 0.000 0.864 99 D CB 0.285 41.121 40.800 0.061 0.000 0.933 99 D HN 0.393 nan 8.370 nan 0.000 0.499 100 S N -0.444 115.293 115.700 0.062 0.000 2.561 100 S HA 0.162 4.623 4.470 -0.016 0.000 0.225 100 S C 1.196 175.818 174.600 0.037 0.000 0.977 100 S CA 0.195 58.421 58.200 0.043 0.000 0.926 100 S CB 0.380 63.602 63.200 0.037 0.000 0.769 100 S HN 0.261 nan 8.310 nan 0.000 0.533 101 G N 1.825 110.653 108.800 0.047 0.000 2.642 101 G HA2 0.595 4.546 3.960 -0.016 0.000 0.291 101 G HA3 0.595 4.546 3.960 -0.016 0.000 0.291 101 G C -3.042 171.843 174.900 -0.024 0.000 1.345 101 G CA -1.854 43.254 45.100 0.013 0.000 1.043 101 G HN 0.067 nan 8.290 nan 0.000 0.528 102 P HA 0.229 nan 4.420 nan 0.000 0.273 102 P C 0.364 177.549 177.300 -0.190 0.000 1.250 102 P CA -0.376 62.652 63.100 -0.121 0.000 0.793 102 P CB 0.777 32.392 31.700 -0.140 0.000 1.011 103 R N 0.171 120.603 120.500 -0.115 0.000 2.265 103 R HA 0.173 4.503 4.340 -0.016 0.000 0.194 103 R C 0.365 176.666 176.300 0.003 0.000 0.931 103 R CA 0.480 56.577 56.100 -0.005 0.000 1.032 103 R CB 0.085 30.409 30.300 0.039 0.000 0.980 103 R HN 0.481 nan 8.270 nan 0.000 0.497 104 R N 0.612 121.032 120.500 -0.134 0.000 2.534 104 R HA 0.384 4.714 4.340 -0.016 0.000 0.301 104 R C -1.346 174.841 176.300 -0.188 0.000 0.961 104 R CA -0.612 55.453 56.100 -0.058 0.000 0.871 104 R CB 1.535 31.814 30.300 -0.036 0.000 1.170 104 R HN -0.091 nan 8.270 nan 0.000 0.446 105 Y N 0.572 120.845 120.300 -0.045 0.000 2.328 105 Y HA 0.319 4.859 4.550 -0.017 0.000 0.337 105 Y C 0.223 176.035 175.900 -0.147 0.000 0.966 105 Y CA -0.679 57.364 58.100 -0.094 0.000 1.136 105 Y CB 2.332 40.741 38.460 -0.085 0.000 1.170 105 Y HN 0.401 nan 8.280 nan 0.000 0.470 106 T N 5.309 119.848 114.554 -0.026 0.000 2.770 106 T HA 0.465 4.806 4.350 -0.016 0.000 0.283 106 T C -0.380 174.261 174.700 -0.098 0.000 0.988 106 T CA -0.532 61.523 62.100 -0.075 0.000 0.957 106 T CB 0.387 69.209 68.868 -0.076 0.000 0.930 106 T HN 0.269 nan 8.240 nan 0.000 0.443 107 I N 3.537 124.034 120.570 -0.122 0.000 2.297 107 I HA 0.524 4.684 4.170 -0.016 0.000 0.291 107 I C 0.456 176.519 176.117 -0.091 0.000 1.033 107 I CA -0.846 60.379 61.300 -0.126 0.000 1.253 107 I CB 0.344 38.264 38.000 -0.133 0.000 1.396 107 I HN 0.641 nan 8.210 nan 0.000 0.476 108 A N 5.774 128.554 122.820 -0.066 0.000 2.330 108 A HA 0.915 5.226 4.320 -0.016 0.000 0.327 108 A C -0.341 177.228 177.584 -0.025 0.000 1.155 108 A CA -0.483 51.523 52.037 -0.051 0.000 0.803 108 A CB 1.417 20.393 19.000 -0.039 0.000 1.208 108 A HN 0.791 nan 8.150 nan 0.000 0.477 109 A N 1.446 124.248 122.820 -0.031 0.000 2.414 109 A HA 0.743 5.053 4.320 -0.016 0.000 0.306 109 A C -1.412 176.176 177.584 0.007 0.000 1.054 109 A CA -0.451 51.585 52.037 -0.002 0.000 0.724 109 A CB 1.352 20.323 19.000 -0.048 0.000 1.267 109 A HN 1.606 nan 8.150 nan 0.000 0.418 110 L N 2.619 123.884 121.223 0.070 0.000 2.372 110 L HA 0.659 4.989 4.340 -0.016 0.000 0.274 110 L C -1.389 175.584 176.870 0.171 0.000 0.988 110 L CA -0.212 54.681 54.840 0.089 0.000 0.833 110 L CB 1.083 43.194 42.059 0.087 0.000 1.236 110 L HN 0.624 nan 8.230 nan 0.000 0.410 111 L N 4.146 125.484 121.223 0.192 0.000 2.317 111 L HA 0.729 5.059 4.340 -0.016 0.000 0.281 111 L C -0.003 177.204 176.870 0.562 0.000 1.024 111 L CA -0.355 54.708 54.840 0.371 0.000 0.810 111 L CB 1.731 43.963 42.059 0.288 0.000 1.240 111 L HN 0.631 nan 8.230 nan 0.000 0.427 112 S N 1.741 117.758 115.700 0.528 0.000 2.667 112 S HA 0.461 4.921 4.470 -0.016 0.000 0.292 112 S C -2.101 172.494 174.600 -0.009 0.000 1.126 112 S CA -0.981 57.393 58.200 0.290 0.000 0.881 112 S CB 2.348 65.647 63.200 0.164 0.000 1.132 112 S HN 0.348 nan 8.310 nan 0.000 0.492 113 P HA -0.032 nan 4.420 nan 0.000 0.216 113 P C 0.111 177.309 177.300 -0.170 0.000 1.150 113 P CA 1.365 64.059 63.100 -0.678 0.000 0.837 113 P CB 0.056 31.421 31.700 -0.558 0.000 0.786 114 Y N -1.387 118.876 120.300 -0.062 0.000 2.584 114 Y HA 0.296 4.836 4.550 -0.017 0.000 0.254 114 Y C 0.769 176.738 175.900 0.114 0.000 1.177 114 Y CA -0.156 57.918 58.100 -0.043 0.000 1.216 114 Y CB 0.251 38.580 38.460 -0.219 0.000 1.172 114 Y HN -0.082 nan 8.280 nan 0.000 0.529 115 S N -0.617 115.305 115.700 0.371 0.000 2.570 115 S HA 0.730 5.190 4.470 -0.016 0.000 0.270 115 S C -1.375 173.424 174.600 0.331 0.000 1.149 115 S CA -0.729 57.642 58.200 0.284 0.000 0.837 115 S CB 1.694 64.970 63.200 0.127 0.000 1.124 115 S HN 0.203 nan 8.310 nan 0.000 0.465 116 Y N -1.416 118.942 120.300 0.097 0.000 2.597 116 Y HA 0.874 5.419 4.550 -0.007 0.000 0.340 116 Y C -0.936 174.986 175.900 0.037 0.000 1.097 116 Y CA -1.004 57.133 58.100 0.061 0.000 1.037 116 Y CB 1.130 39.599 38.460 0.015 0.000 1.305 116 Y HN 0.691 nan 8.280 nan 0.000 0.463 117 S N 0.848 116.678 115.700 0.216 0.000 2.536 117 S HA 0.767 5.227 4.470 -0.016 0.000 0.298 117 S C -1.083 173.621 174.600 0.175 0.000 1.083 117 S CA -0.726 57.546 58.200 0.121 0.000 0.995 117 S CB 1.951 65.195 63.200 0.074 0.000 1.058 117 S HN 0.831 nan 8.310 nan 0.000 0.488 118 T N 0.994 115.625 114.554 0.127 0.000 2.916 118 T HA 0.712 5.053 4.350 -0.016 0.000 0.305 118 T C -1.086 173.644 174.700 0.050 0.000 1.119 118 T CA -0.263 61.896 62.100 0.098 0.000 1.008 118 T CB 1.879 70.829 68.868 0.136 0.000 1.129 118 T HN 0.564 nan 8.240 nan 0.000 0.480 119 T N 1.400 115.965 114.554 0.019 0.000 2.864 119 T HA 0.794 5.134 4.350 -0.016 0.000 0.299 119 T C -1.531 173.149 174.700 -0.033 0.000 1.166 119 T CA -0.283 61.817 62.100 -0.001 0.000 1.007 119 T CB 1.386 70.253 68.868 -0.001 0.000 1.219 119 T HN 0.940 nan 8.240 nan 0.000 0.506 120 A N 1.848 124.644 122.820 -0.041 0.000 2.331 120 A HA 0.747 5.057 4.320 -0.016 0.000 0.320 120 A C -1.022 176.528 177.584 -0.057 0.000 1.138 120 A CA -0.528 51.465 52.037 -0.072 0.000 0.790 120 A CB 1.163 20.113 19.000 -0.083 0.000 1.206 120 A HN 0.700 nan 8.150 nan 0.000 0.470 121 V N 3.200 123.073 119.914 -0.068 0.000 2.326 121 V HA 0.416 4.526 4.120 -0.016 0.000 0.281 121 V C -0.532 175.500 176.094 -0.103 0.000 1.015 121 V CA -0.479 61.779 62.300 -0.069 0.000 0.823 121 V CB 1.017 32.806 31.823 -0.055 0.000 1.009 121 V HN 0.597 nan 8.190 nan 0.000 0.436 122 V N 4.725 124.561 119.914 -0.131 0.000 2.350 122 V HA 0.751 4.862 4.120 -0.016 0.000 0.285 122 V C 0.263 176.247 176.094 -0.183 0.000 1.014 122 V CA -0.163 61.993 62.300 -0.240 0.000 0.831 122 V CB 1.700 33.351 31.823 -0.287 0.000 1.000 122 V HN 1.013 nan 8.190 nan 0.000 0.433 123 T N 1.256 115.702 114.554 -0.180 0.000 2.865 123 T HA 0.604 4.945 4.350 -0.016 0.000 0.294 123 T C -0.665 173.975 174.700 -0.100 0.000 1.119 123 T CA -0.907 61.127 62.100 -0.111 0.000 1.007 123 T CB 2.429 71.253 68.868 -0.074 0.000 1.225 123 T HN 0.357 nan 8.240 nan 0.000 0.515 124 N N 0.000 118.663 118.700 -0.062 0.000 1.763 124 N HA 0.000 4.731 4.740 -0.016 0.000 0.220 124 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667