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 3imv_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 0.000 177.239 177.300 -0.101 0.000 1.155 11 P CA 0.000 63.112 63.100 0.020 0.000 0.800 11 P CB 0.000 31.752 31.700 0.086 0.000 0.726 12 L N 1.354 122.418 121.223 -0.265 0.000 2.439 12 L HA 0.697 5.027 4.340 -0.017 0.000 0.270 12 L C -1.179 175.577 176.870 -0.191 0.000 0.972 12 L CA -0.382 54.267 54.840 -0.318 0.000 0.836 12 L CB 1.785 43.438 42.059 -0.675 0.000 1.255 12 L HN -0.067 nan 8.230 nan 0.000 0.404 13 M N 4.547 124.059 119.600 -0.148 0.000 2.530 13 M HA 0.694 5.164 4.480 -0.017 0.000 0.307 13 M C -1.331 174.855 176.300 -0.189 0.000 1.161 13 M CA -0.939 54.239 55.300 -0.203 0.000 0.903 13 M CB 2.563 35.048 32.600 -0.191 0.000 1.711 13 M HN 0.260 nan 8.290 nan 0.000 0.451 14 V N 1.919 121.694 119.914 -0.232 0.000 2.588 14 V HA 0.552 4.662 4.120 -0.017 0.000 0.304 14 V C -0.829 175.148 176.094 -0.194 0.000 1.042 14 V CA -0.767 61.427 62.300 -0.176 0.000 0.877 14 V CB 2.079 33.817 31.823 -0.141 0.000 0.996 14 V HN 0.770 nan 8.190 nan 0.000 0.425 15 K N 3.383 123.696 120.400 -0.145 0.000 2.426 15 K HA 0.816 5.126 4.320 -0.017 0.000 0.254 15 K C -1.764 174.769 176.600 -0.111 0.000 0.936 15 K CA -0.445 55.767 56.287 -0.125 0.000 0.801 15 K CB 2.111 34.556 32.500 -0.092 0.000 1.139 15 K HN 0.485 nan 8.250 nan 0.000 0.424 16 V N 5.493 125.332 119.914 -0.126 0.000 2.588 16 V HA 0.513 4.623 4.120 -0.017 0.000 0.304 16 V C -0.683 175.325 176.094 -0.143 0.000 1.042 16 V CA -0.882 61.327 62.300 -0.152 0.000 0.877 16 V CB 1.473 33.158 31.823 -0.229 0.000 0.996 16 V HN 0.700 nan 8.190 nan 0.000 0.425 17 L N 2.929 124.087 121.223 -0.109 0.000 2.341 17 L HA 0.672 5.002 4.340 -0.017 0.000 0.267 17 L C -0.916 175.926 176.870 -0.046 0.000 1.009 17 L CA -0.587 54.215 54.840 -0.063 0.000 0.819 17 L CB 2.376 44.429 42.059 -0.011 0.000 1.323 17 L HN 0.583 nan 8.230 nan 0.000 0.425 18 D N 1.047 121.451 120.400 0.006 0.000 2.392 18 D HA 0.380 5.010 4.640 -0.017 0.000 0.228 18 D C 0.341 176.750 176.300 0.182 0.000 1.074 18 D CA -0.359 53.709 54.000 0.112 0.000 0.838 18 D CB 2.255 43.133 40.800 0.129 0.000 1.067 18 D HN 0.603 nan 8.370 nan 0.000 0.511 19 A N 3.299 126.268 122.820 0.248 0.000 2.167 19 A HA 0.039 4.349 4.320 -0.017 0.000 0.214 19 A C 1.864 179.568 177.584 0.200 0.000 1.151 19 A CA 0.464 52.619 52.037 0.196 0.000 0.735 19 A CB 0.140 19.251 19.000 0.184 0.000 0.802 19 A HN 0.479 nan 8.150 nan 0.000 0.467 20 V N -0.406 119.683 119.914 0.291 0.000 2.446 20 V HA -0.083 4.027 4.120 -0.017 0.000 0.244 20 V C 2.374 178.579 176.094 0.184 0.000 1.039 20 V CA 1.674 64.117 62.300 0.239 0.000 1.045 20 V CB -0.528 31.492 31.823 0.329 0.000 0.681 20 V HN 0.511 nan 8.190 nan 0.000 0.459 21 R N -0.093 120.526 120.500 0.198 0.000 2.290 21 R HA 0.269 4.599 4.340 -0.017 0.000 0.197 21 R C 1.354 177.715 176.300 0.102 0.000 0.913 21 R CA 0.652 56.834 56.100 0.137 0.000 1.040 21 R CB 0.362 30.744 30.300 0.136 0.000 0.992 21 R HN 0.534 nan 8.270 nan 0.000 0.500 22 G N 2.311 111.174 108.800 0.105 0.000 2.324 22 G HA2 -0.273 3.677 3.960 -0.017 0.000 0.292 22 G HA3 -0.273 3.677 3.960 -0.017 0.000 0.292 22 G C -0.168 174.768 174.900 0.060 0.000 1.079 22 G CA 0.567 45.712 45.100 0.075 0.000 1.026 22 G HN 0.446 nan 8.290 nan 0.000 0.506 23 S N -1.609 114.129 115.700 0.063 0.000 2.638 23 S HA 0.881 5.341 4.470 -0.017 0.000 0.274 23 S C -3.106 171.510 174.600 0.027 0.000 1.157 23 S CA -1.483 56.745 58.200 0.046 0.000 0.826 23 S CB 2.873 66.107 63.200 0.057 0.000 1.139 23 S HN 0.117 nan 8.310 nan 0.000 0.474 24 P HA 0.344 nan 4.420 nan 0.000 0.267 24 P C -0.955 176.324 177.300 -0.036 0.000 1.200 24 P CA -0.105 62.982 63.100 -0.022 0.000 0.772 24 P CB 0.203 31.894 31.700 -0.015 0.000 0.855 25 A N 3.958 126.697 122.820 -0.136 0.000 2.316 25 A HA 0.421 4.731 4.320 -0.017 0.000 0.311 25 A C 0.120 177.600 177.584 -0.173 0.000 1.339 25 A CA -0.501 51.362 52.037 -0.289 0.000 0.960 25 A CB -0.792 17.750 19.000 -0.763 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 2.045 122.627 120.570 0.021 0.000 2.440 26 I HA 0.207 4.367 4.170 -0.017 0.000 0.294 26 I C 0.380 176.533 176.117 0.060 0.000 0.995 26 I CA -0.587 60.729 61.300 0.027 0.000 1.306 26 I CB 0.813 38.837 38.000 0.041 0.000 1.407 26 I HN 0.711 nan 8.210 nan 0.000 0.501 27 N N 2.376 121.082 118.700 0.009 0.000 2.747 27 N HA -0.135 4.595 4.740 -0.017 0.000 0.249 27 N C -0.778 174.745 175.510 0.021 0.000 1.107 27 N CA 0.354 53.412 53.050 0.013 0.000 0.707 27 N CB -0.901 37.602 38.487 0.027 0.000 1.054 27 N HN 0.278 nan 8.380 nan 0.000 0.555 28 V N 0.611 120.505 119.914 -0.033 0.000 2.498 28 V HA 0.524 4.635 4.120 -0.017 0.000 0.279 28 V C 1.069 177.125 176.094 -0.063 0.000 1.048 28 V CA -0.656 61.606 62.300 -0.063 0.000 0.967 28 V CB 1.511 33.203 31.823 -0.218 0.000 0.988 28 V HN 0.360 nan 8.190 nan 0.000 0.473 29 A N 5.384 128.190 122.820 -0.024 0.000 2.409 29 A HA 0.627 4.937 4.320 -0.017 0.000 0.262 29 A C -0.382 177.180 177.584 -0.038 0.000 1.113 29 A CA -0.199 51.817 52.037 -0.035 0.000 0.790 29 A CB 0.406 19.441 19.000 0.058 0.000 1.046 29 A HN 0.722 nan 8.150 nan 0.000 0.496 30 V N 4.638 124.464 119.914 -0.146 0.000 2.577 30 V HA 0.377 4.487 4.120 -0.017 0.000 0.303 30 V C -0.604 175.330 176.094 -0.266 0.000 1.042 30 V CA -0.585 61.645 62.300 -0.118 0.000 0.872 30 V CB 1.633 33.380 31.823 -0.126 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 2.954 121.966 119.070 -0.095 0.000 2.547 31 H HA 0.618 5.164 4.556 -0.017 0.000 0.342 31 H C -1.068 174.091 175.328 -0.283 0.000 1.048 31 H CA -0.498 55.416 56.048 -0.224 0.000 1.204 31 H CB 2.539 32.188 29.762 -0.188 0.000 1.493 31 H HN 0.412 nan 8.280 nan 0.000 0.511 32 V N 4.649 124.398 119.914 -0.275 0.000 2.483 32 V HA 0.356 4.466 4.120 -0.017 0.000 0.295 32 V C -0.502 175.409 176.094 -0.304 0.000 1.035 32 V CA -0.576 61.663 62.300 -0.102 0.000 0.896 32 V CB 1.055 32.973 31.823 0.158 0.000 0.986 32 V HN 0.480 nan 8.190 nan 0.000 0.447 33 F N 2.560 122.620 119.950 0.182 0.000 2.563 33 F HA 0.718 5.235 4.527 -0.017 0.000 0.316 33 F C 0.088 175.998 175.800 0.184 0.000 1.076 33 F CA -0.781 57.347 58.000 0.214 0.000 0.921 33 F CB 2.002 41.073 39.000 0.118 0.000 1.209 33 F HN 0.337 nan 8.300 nan 0.000 0.462 34 R N 1.893 122.575 120.500 0.303 0.000 2.589 34 R HA 0.419 4.749 4.340 -0.017 0.000 0.293 34 R C -0.877 175.437 176.300 0.022 0.000 0.963 34 R CA -0.872 55.146 56.100 -0.136 0.000 0.905 34 R CB 1.476 31.501 30.300 -0.458 0.000 1.144 34 R HN 0.707 nan 8.270 nan 0.000 0.459 35 K N 2.522 122.792 120.400 -0.217 0.000 2.339 35 K HA 0.271 4.581 4.320 -0.017 0.000 0.286 35 K C -0.714 175.681 176.600 -0.341 0.000 1.050 35 K CA -0.113 55.867 56.287 -0.512 0.000 0.956 35 K CB 1.087 33.127 32.500 -0.766 0.000 0.990 35 K HN 0.677 nan 8.250 nan 0.000 0.475 36 A N 3.005 125.647 122.820 -0.296 0.000 2.252 36 A HA 0.487 4.797 4.320 -0.017 0.000 0.305 36 A C 0.911 178.375 177.584 -0.199 0.000 1.097 36 A CA 0.157 52.083 52.037 -0.186 0.000 0.849 36 A CB 0.851 19.780 19.000 -0.119 0.000 1.142 36 A HN 0.897 nan 8.150 nan 0.000 0.499 37 A N -0.134 122.604 122.820 -0.137 0.000 2.067 37 A HA -0.056 4.254 4.320 -0.017 0.000 0.219 37 A C 1.233 178.743 177.584 -0.124 0.000 1.158 37 A CA 1.905 53.868 52.037 -0.123 0.000 0.661 37 A CB -0.527 18.422 19.000 -0.085 0.000 0.801 37 A HN 0.844 nan 8.150 nan 0.000 0.452 38 D N -2.479 117.846 120.400 -0.126 0.000 2.339 38 D HA 0.094 4.724 4.640 -0.017 0.000 0.217 38 D C -0.230 175.975 176.300 -0.158 0.000 1.050 38 D CA 0.610 54.540 54.000 -0.117 0.000 0.856 38 D CB -0.101 40.647 40.800 -0.087 0.000 0.922 38 D HN 0.215 nan 8.370 nan 0.000 0.518 39 D N -0.625 119.636 120.400 -0.231 0.000 2.981 39 D HA -0.134 4.496 4.640 -0.017 0.000 0.203 39 D C -0.238 175.813 176.300 -0.414 0.000 1.049 39 D CA 1.325 55.128 54.000 -0.328 0.000 1.003 39 D CB -1.900 38.760 40.800 -0.233 0.000 1.085 39 D HN 0.558 nan 8.370 nan 0.000 0.432 40 T N -2.850 111.513 114.554 -0.318 0.000 2.899 40 T HA 0.488 4.828 4.350 -0.017 0.000 0.284 40 T C 0.205 174.695 174.700 -0.351 0.000 1.004 40 T CA -0.557 61.379 62.100 -0.273 0.000 1.043 40 T CB 1.051 69.856 68.868 -0.104 0.000 1.013 40 T HN 0.171 nan 8.240 nan 0.000 0.518 41 W N 1.935 123.188 121.300 -0.079 0.000 2.308 41 W HA 0.375 5.025 4.660 -0.017 0.000 0.311 41 W C 0.592 177.148 176.519 0.062 0.000 1.088 41 W CA -0.782 56.525 57.345 -0.063 0.000 1.309 41 W CB 0.664 29.973 29.460 -0.252 0.000 1.229 41 W HN 0.807 nan 8.180 nan 0.000 0.427 42 E N 4.127 124.559 120.200 0.386 0.000 2.204 42 E HA 0.489 4.829 4.350 -0.017 0.000 0.276 42 E C -2.545 174.356 176.600 0.502 0.000 0.974 42 E CA -2.611 54.013 56.400 0.373 0.000 0.815 42 E CB 1.473 31.295 29.700 0.203 0.000 1.119 42 E HN 0.031 nan 8.360 nan 0.000 0.393 43 P HA -0.073 nan 4.420 nan 0.000 0.264 43 P C -1.163 176.242 177.300 0.175 0.000 1.183 43 P CA 0.287 63.488 63.100 0.168 0.000 0.763 43 P CB 0.199 31.971 31.700 0.118 0.000 0.807 44 F N 3.069 122.967 119.950 -0.087 0.000 2.496 44 F HA 0.594 5.111 4.527 -0.016 0.000 0.274 44 F C -0.131 175.644 175.800 -0.041 0.000 0.924 44 F CA 0.547 58.550 58.000 0.005 0.000 1.147 44 F CB 0.411 39.487 39.000 0.126 0.000 0.969 44 F HN 0.378 nan 8.300 nan 0.000 0.749 45 A N -0.101 122.648 122.820 -0.119 0.000 2.599 45 A HA 0.655 4.965 4.320 -0.017 0.000 0.294 45 A C -1.098 176.370 177.584 -0.192 0.000 1.055 45 A CA 0.112 52.025 52.037 -0.206 0.000 0.683 45 A CB 0.629 19.503 19.000 -0.210 0.000 1.278 45 A HN 0.584 nan 8.150 nan 0.000 0.412 46 S N -0.429 115.137 115.700 -0.223 0.000 2.643 46 S HA 0.995 5.455 4.470 -0.017 0.000 0.270 46 S C -0.160 174.286 174.600 -0.257 0.000 1.166 46 S CA -0.043 57.968 58.200 -0.315 0.000 0.815 46 S CB 1.143 64.036 63.200 -0.512 0.000 1.139 46 S HN 2.699 nan 8.310 nan 0.000 0.472 47 G N 0.161 108.790 108.800 -0.285 0.000 2.340 47 G HA2 0.537 4.487 3.960 -0.017 0.000 0.299 47 G HA3 0.537 4.487 3.960 -0.017 0.000 0.299 47 G C -2.389 172.405 174.900 -0.177 0.000 1.291 47 G CA -0.872 44.114 45.100 -0.191 0.000 0.841 47 G HN 0.619 nan 8.290 nan 0.000 0.500 48 K N 1.127 121.456 120.400 -0.118 0.000 2.324 48 K HA 0.565 4.875 4.320 -0.017 0.000 0.253 48 K C 0.196 176.749 176.600 -0.079 0.000 0.932 48 K CA -0.513 55.719 56.287 -0.090 0.000 0.799 48 K CB 1.794 34.258 32.500 -0.059 0.000 1.154 48 K HN 0.917 nan 8.250 nan 0.000 0.425 49 T N -0.837 113.665 114.554 -0.086 0.000 2.932 49 T HA 0.067 4.407 4.350 -0.017 0.000 0.312 49 T C 0.954 175.626 174.700 -0.047 0.000 1.071 49 T CA -0.476 61.575 62.100 -0.082 0.000 1.128 49 T CB 0.499 69.300 68.868 -0.111 0.000 0.984 49 T HN 0.552 nan 8.240 nan 0.000 0.549 50 S N 1.685 117.368 115.700 -0.029 0.000 2.640 50 S HA 0.178 4.638 4.470 -0.017 0.000 0.262 50 S C 1.174 175.770 174.600 -0.007 0.000 1.232 50 S CA -0.769 57.426 58.200 -0.007 0.000 0.988 50 S CB 0.330 63.543 63.200 0.021 0.000 1.034 50 S HN 0.741 nan 8.310 nan 0.000 0.569 51 E N 0.642 120.842 120.200 0.001 0.000 2.265 51 E HA -0.092 4.249 4.350 -0.017 0.000 0.196 51 E C 1.816 178.417 176.600 0.003 0.000 0.996 51 E CA 1.373 57.775 56.400 0.003 0.000 0.832 51 E CB -0.376 29.326 29.700 0.003 0.000 0.756 51 E HN 0.768 nan 8.360 nan 0.000 0.491 52 S N -1.438 114.265 115.700 0.006 0.000 2.577 52 S HA 0.288 4.748 4.470 -0.017 0.000 0.219 52 S C 1.374 175.970 174.600 -0.007 0.000 0.962 52 S CA 0.408 58.613 58.200 0.008 0.000 0.921 52 S CB 0.559 63.774 63.200 0.026 0.000 0.789 52 S HN 0.219 nan 8.310 nan 0.000 0.497 53 G N 0.577 109.361 108.800 -0.027 0.000 2.143 53 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.248 53 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.248 53 G C -0.314 174.535 174.900 -0.084 0.000 0.991 53 G CA 0.255 45.315 45.100 -0.067 0.000 0.689 53 G HN 0.619 nan 8.290 nan 0.000 0.522 54 E N -1.165 118.999 120.200 -0.060 0.000 2.244 54 E HA 0.723 5.063 4.350 -0.017 0.000 0.266 54 E C -0.894 175.617 176.600 -0.148 0.000 0.914 54 E CA -1.091 55.231 56.400 -0.129 0.000 0.794 54 E CB 2.210 31.886 29.700 -0.040 0.000 1.210 54 E HN 0.186 nan 8.360 nan 0.000 0.414 55 L N 2.951 123.999 121.223 -0.291 0.000 2.404 55 L HA 0.340 4.670 4.340 -0.017 0.000 0.272 55 L C -1.357 175.298 176.870 -0.358 0.000 0.980 55 L CA -0.248 54.460 54.840 -0.219 0.000 0.836 55 L CB 0.841 42.799 42.059 -0.168 0.000 1.238 55 L HN 0.586 nan 8.230 nan 0.000 0.408 56 H N 3.058 122.085 119.070 -0.072 0.000 2.737 56 H HA 0.602 5.149 4.556 -0.016 0.000 0.358 56 H C 0.643 175.925 175.328 -0.077 0.000 1.187 56 H CA -0.220 55.786 56.048 -0.070 0.000 1.221 56 H CB 2.016 31.744 29.762 -0.057 0.000 1.799 56 H HN 0.761 nan 8.280 nan 0.000 0.568 57 G N 0.559 109.389 108.800 0.050 0.000 2.143 57 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.248 57 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.248 57 G C 0.994 175.857 174.900 -0.063 0.000 0.991 57 G CA 0.556 45.650 45.100 -0.010 0.000 0.689 57 G HN 0.506 nan 8.290 nan 0.000 0.522 58 L N -0.920 120.251 121.223 -0.086 0.000 2.093 58 L HA 0.231 4.561 4.340 -0.017 0.000 0.208 58 L C 1.683 178.466 176.870 -0.146 0.000 1.085 58 L CA 1.961 56.730 54.840 -0.117 0.000 0.755 58 L CB -0.009 41.985 42.059 -0.108 0.000 0.904 58 L HN 0.452 nan 8.230 nan 0.000 0.435 59 T N -2.275 112.209 114.554 -0.117 0.000 2.731 59 T HA 0.428 4.768 4.350 -0.017 0.000 0.300 59 T C -0.819 173.859 174.700 -0.036 0.000 1.283 59 T CA -0.246 61.799 62.100 -0.091 0.000 1.005 59 T CB 1.645 70.535 68.868 0.036 0.000 1.420 59 T HN 0.168 nan 8.240 nan 0.000 0.503 60 T N -0.803 113.768 114.554 0.028 0.000 2.926 60 T HA 0.551 4.891 4.350 -0.017 0.000 0.289 60 T C 0.930 175.708 174.700 0.130 0.000 1.054 60 T CA -0.686 61.446 62.100 0.053 0.000 1.015 60 T CB 1.587 70.479 68.868 0.040 0.000 1.167 60 T HN 0.618 nan 8.240 nan 0.000 0.526 61 E N 0.095 120.368 120.200 0.120 0.000 2.118 61 E HA -0.198 4.142 4.350 -0.017 0.000 0.195 61 E C 1.766 178.469 176.600 0.171 0.000 0.992 61 E CA 1.345 57.845 56.400 0.166 0.000 0.804 61 E CB -0.045 29.727 29.700 0.121 0.000 0.741 61 E HN 0.785 nan 8.360 nan 0.000 0.458 62 E N 1.047 121.323 120.200 0.127 0.000 2.085 62 E HA -0.199 4.141 4.350 -0.017 0.000 0.194 62 E C 1.539 178.232 176.600 0.153 0.000 0.994 62 E CA 1.463 57.931 56.400 0.113 0.000 0.801 62 E CB 0.117 29.864 29.700 0.078 0.000 0.743 62 E HN 0.280 nan 8.360 nan 0.000 0.453 63 E N -1.212 119.108 120.200 0.199 0.000 2.318 63 E HA -0.028 4.312 4.350 -0.017 0.000 0.193 63 E C 0.022 176.908 176.600 0.477 0.000 0.998 63 E CA -0.192 56.372 56.400 0.274 0.000 0.859 63 E CB 0.083 29.901 29.700 0.197 0.000 0.812 63 E HN 0.148 nan 8.360 nan 0.000 0.492 64 F N 3.251 123.352 119.950 0.252 0.000 2.640 64 F HA 0.104 4.620 4.527 -0.017 0.000 0.354 64 F C 0.264 176.130 175.800 0.111 0.000 1.213 64 F CA -1.347 56.767 58.000 0.191 0.000 1.314 64 F CB -0.326 38.719 39.000 0.075 0.000 1.679 64 F HN -0.297 nan 8.300 nan 0.000 0.622 65 V N 0.131 120.072 119.914 0.044 0.000 3.083 65 V HA 0.336 4.446 4.120 -0.017 0.000 0.306 65 V C 0.521 176.517 176.094 -0.163 0.000 1.077 65 V CA -1.117 61.156 62.300 -0.045 0.000 1.073 65 V CB 0.632 32.470 31.823 0.025 0.000 1.081 65 V HN 0.421 nan 8.190 nan 0.000 0.474 66 E N 1.053 121.181 120.200 -0.121 0.000 2.437 66 E HA 0.465 4.805 4.350 -0.017 0.000 0.263 66 E C 0.379 176.913 176.600 -0.110 0.000 1.030 66 E CA 1.018 57.351 56.400 -0.113 0.000 0.934 66 E CB 0.543 30.209 29.700 -0.057 0.000 0.943 66 E HN 1.252 nan 8.360 nan 0.000 0.444 67 G N 1.182 109.915 108.800 -0.112 0.000 2.341 67 G HA2 0.166 4.116 3.960 -0.017 0.000 0.293 67 G HA3 0.166 4.116 3.960 -0.017 0.000 0.293 67 G C -1.364 173.378 174.900 -0.262 0.000 1.298 67 G CA -1.091 43.866 45.100 -0.239 0.000 0.868 67 G HN 0.389 nan 8.290 nan 0.000 0.540 68 I N 0.836 121.183 120.570 -0.371 0.000 2.331 68 I HA 0.480 4.640 4.170 -0.017 0.000 0.292 68 I C -0.722 175.156 176.117 -0.397 0.000 0.998 68 I CA -0.577 60.568 61.300 -0.259 0.000 1.267 68 I CB 1.106 39.034 38.000 -0.121 0.000 1.386 68 I HN 0.409 nan 8.210 nan 0.000 0.476 69 Y N 4.951 125.020 120.300 -0.384 0.000 2.509 69 Y HA 0.508 5.048 4.550 -0.017 0.000 0.341 69 Y C -0.047 175.659 175.900 -0.324 0.000 1.038 69 Y CA -0.860 57.010 58.100 -0.384 0.000 1.089 69 Y CB 1.904 39.920 38.460 -0.740 0.000 1.241 69 Y HN 0.379 nan 8.280 nan 0.000 0.468 70 K N 1.694 122.057 120.400 -0.063 0.000 2.463 70 K HA 0.687 4.997 4.320 -0.017 0.000 0.255 70 K C -2.190 174.439 176.600 0.048 0.000 0.942 70 K CA -0.576 55.587 56.287 -0.207 0.000 0.814 70 K CB 1.416 33.368 32.500 -0.914 0.000 1.122 70 K HN 0.530 nan 8.250 nan 0.000 0.425 71 V N 3.947 123.917 119.914 0.092 0.000 2.347 71 V HA 0.261 4.371 4.120 -0.017 0.000 0.280 71 V C -0.460 175.653 176.094 0.032 0.000 1.021 71 V CA -0.667 61.696 62.300 0.105 0.000 0.847 71 V CB 1.130 33.038 31.823 0.142 0.000 0.990 71 V HN 0.832 nan 8.190 nan 0.000 0.444 72 E N 5.184 125.413 120.200 0.048 0.000 2.133 72 E HA 0.557 4.897 4.350 -0.017 0.000 0.274 72 E C -1.118 175.482 176.600 -0.000 0.000 0.930 72 E CA -0.542 55.840 56.400 -0.031 0.000 0.770 72 E CB 1.179 30.849 29.700 -0.050 0.000 1.104 72 E HN 0.658 nan 8.360 nan 0.000 0.403 73 I N 3.978 124.522 120.570 -0.045 0.000 2.339 73 I HA 0.174 4.334 4.170 -0.017 0.000 0.290 73 I C -0.515 175.603 176.117 0.002 0.000 0.994 73 I CA -0.842 60.428 61.300 -0.049 0.000 1.191 73 I CB 1.459 39.381 38.000 -0.130 0.000 1.343 73 I HN 0.429 nan 8.210 nan 0.000 0.458 74 D N 5.226 125.649 120.400 0.039 0.000 2.551 74 D HA 0.030 4.660 4.640 -0.017 0.000 0.223 74 D C 1.609 177.952 176.300 0.071 0.000 1.144 74 D CA 0.064 54.119 54.000 0.091 0.000 1.025 74 D CB 0.628 41.498 40.800 0.116 0.000 1.085 74 D HN 0.636 nan 8.370 nan 0.000 0.506 75 T N -1.632 112.967 114.554 0.075 0.000 2.867 75 T HA -0.183 4.157 4.350 -0.017 0.000 0.268 75 T C 1.734 176.580 174.700 0.243 0.000 1.057 75 T CA 0.667 62.827 62.100 0.100 0.000 1.136 75 T CB 0.221 69.182 68.868 0.155 0.000 0.874 75 T HN 0.196 nan 8.240 nan 0.000 0.466 76 K N 1.031 121.567 120.400 0.227 0.000 2.057 76 K HA -0.069 4.241 4.320 -0.017 0.000 0.207 76 K C 2.542 179.255 176.600 0.189 0.000 1.049 76 K CA 1.492 57.917 56.287 0.229 0.000 0.931 76 K CB -0.300 32.275 32.500 0.124 0.000 0.714 76 K HN 0.350 nan 8.250 nan 0.000 0.440 77 S N 0.036 115.816 115.700 0.133 0.000 2.383 77 S HA -0.157 4.303 4.470 -0.017 0.000 0.227 77 S C 1.549 176.194 174.600 0.075 0.000 1.026 77 S CA 1.095 59.352 58.200 0.095 0.000 0.981 77 S CB -0.458 62.789 63.200 0.079 0.000 0.818 77 S HN 0.420 nan 8.310 nan 0.000 0.472 78 Y N 1.058 121.313 120.300 -0.075 0.000 2.097 78 Y HA -0.226 4.313 4.550 -0.018 0.000 0.282 78 Y C 1.872 177.661 175.900 -0.185 0.000 1.152 78 Y CA 1.424 59.397 58.100 -0.211 0.000 1.136 78 Y CB -0.634 37.578 38.460 -0.413 0.000 0.975 78 Y HN 0.285 nan 8.280 nan 0.000 0.498 79 W N 0.654 121.970 121.300 0.027 0.000 2.381 79 W HA -0.126 4.526 4.660 -0.013 0.000 0.301 79 W C 2.438 178.915 176.519 -0.070 0.000 1.205 79 W CA 1.249 58.568 57.345 -0.044 0.000 1.285 79 W CB -0.212 29.298 29.460 0.082 0.000 1.133 79 W HN -0.086 nan 8.180 nan 0.000 0.521 80 K N 0.119 120.626 120.400 0.177 0.000 2.097 80 K HA -0.125 4.186 4.320 -0.017 0.000 0.206 80 K C 2.197 178.813 176.600 0.027 0.000 1.049 80 K CA 1.394 57.738 56.287 0.094 0.000 0.933 80 K CB -0.473 32.075 32.500 0.080 0.000 0.717 80 K HN 0.105 nan 8.250 nan 0.000 0.442 81 A N 0.717 123.516 122.820 -0.034 0.000 2.067 81 A HA -0.045 4.265 4.320 -0.017 0.000 0.219 81 A C 1.739 179.270 177.584 -0.088 0.000 1.158 81 A CA 1.004 53.000 52.037 -0.069 0.000 0.661 81 A CB -0.268 18.673 19.000 -0.098 0.000 0.801 81 A HN 0.177 nan 8.150 nan 0.000 0.452 82 L N -1.292 119.867 121.223 -0.107 0.000 2.607 82 L HA 0.250 4.580 4.340 -0.017 0.000 0.228 82 L C 1.462 178.346 176.870 0.024 0.000 1.123 82 L CA 0.429 55.228 54.840 -0.068 0.000 0.890 82 L CB -0.034 41.959 42.059 -0.110 0.000 1.103 82 L HN 0.510 nan 8.230 nan 0.000 0.468 83 G N 1.329 110.150 108.800 0.036 0.000 2.176 83 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.252 83 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.252 83 G C -0.025 174.919 174.900 0.074 0.000 1.024 83 G CA -0.002 45.127 45.100 0.048 0.000 0.755 83 G HN 0.316 nan 8.290 nan 0.000 0.507 84 I N 0.614 121.257 120.570 0.122 0.000 2.433 84 I HA 0.440 4.601 4.170 -0.017 0.000 0.292 84 I C 0.555 176.741 176.117 0.115 0.000 1.001 84 I CA -0.765 60.611 61.300 0.125 0.000 1.119 84 I CB 2.074 40.194 38.000 0.201 0.000 1.289 84 I HN 0.109 nan 8.210 nan 0.000 0.438 85 S N 7.820 123.557 115.700 0.061 0.000 2.448 85 S HA 0.443 4.903 4.470 -0.017 0.000 0.279 85 S C -2.240 172.349 174.600 -0.017 0.000 1.195 85 S CA -0.998 57.231 58.200 0.048 0.000 1.051 85 S CB 0.223 63.462 63.200 0.065 0.000 0.948 85 S HN 0.382 nan 8.310 nan 0.000 0.493 86 P HA 0.362 nan 4.420 nan 0.000 0.288 86 P C 0.178 177.292 177.300 -0.309 0.000 1.300 86 P CA -0.777 62.196 63.100 -0.213 0.000 0.910 86 P CB 0.979 32.684 31.700 0.007 0.000 1.256 87 F N 0.622 120.140 119.950 -0.720 0.000 2.147 87 F HA 0.094 4.619 4.527 -0.004 0.000 0.291 87 F C 0.892 176.420 175.800 -0.454 0.000 1.093 87 F CA 1.023 58.541 58.000 -0.805 0.000 1.263 87 F CB -0.666 37.614 39.000 -1.200 0.000 1.036 87 F HN 0.286 nan 8.300 nan 0.000 0.481 88 H N 0.570 119.568 119.070 -0.120 0.000 2.551 88 H HA 0.152 4.696 4.556 -0.020 0.000 0.358 88 H C 1.270 176.496 175.328 -0.169 0.000 1.151 88 H CA -0.054 55.908 56.048 -0.143 0.000 1.374 88 H CB 0.653 30.508 29.762 0.155 0.000 1.473 88 H HN 0.074 nan 8.280 nan 0.000 0.574 89 E N 1.246 121.344 120.200 -0.169 0.000 2.106 89 E HA -0.078 4.262 4.350 -0.017 0.000 0.192 89 E C -0.054 176.462 176.600 -0.140 0.000 0.984 89 E CA 1.268 57.525 56.400 -0.239 0.000 0.806 89 E CB 0.043 29.470 29.700 -0.455 0.000 0.750 89 E HN 0.782 nan 8.360 nan 0.000 0.458 90 H N -3.212 115.900 119.070 0.069 0.000 2.917 90 H HA 0.639 5.185 4.556 -0.016 0.000 0.299 90 H C -1.403 173.873 175.328 -0.087 0.000 1.418 90 H CA -0.706 55.343 56.048 0.002 0.000 1.138 90 H CB 0.769 30.518 29.762 -0.020 0.000 1.830 90 H HN -0.012 nan 8.280 nan 0.000 0.514 91 A N 1.148 123.939 122.820 -0.049 0.000 2.273 91 A HA 0.621 4.931 4.320 -0.017 0.000 0.315 91 A C -0.977 176.528 177.584 -0.132 0.000 1.256 91 A CA -0.820 50.969 52.037 -0.414 0.000 0.851 91 A CB 0.346 18.726 19.000 -1.033 0.000 1.172 91 A HN 0.599 nan 8.150 nan 0.000 0.508 92 E N 1.927 122.136 120.200 0.016 0.000 2.171 92 E HA 0.555 4.895 4.350 -0.017 0.000 0.271 92 E C -0.995 175.634 176.600 0.048 0.000 0.916 92 E CA -1.132 55.262 56.400 -0.010 0.000 0.774 92 E CB 1.186 30.855 29.700 -0.052 0.000 1.128 92 E HN 0.126 nan 8.360 nan 0.000 0.403 93 V N 2.852 122.799 119.914 0.056 0.000 2.357 93 V HA 0.427 4.537 4.120 -0.017 0.000 0.284 93 V C -0.509 175.712 176.094 0.212 0.000 1.018 93 V CA -0.882 61.506 62.300 0.146 0.000 0.841 93 V CB 1.494 33.402 31.823 0.141 0.000 0.991 93 V HN 0.573 nan 8.190 nan 0.000 0.437 94 V N 6.717 126.765 119.914 0.223 0.000 2.487 94 V HA 0.734 4.844 4.120 -0.017 0.000 0.298 94 V C -0.546 175.739 176.094 0.320 0.000 1.028 94 V CA -0.543 61.871 62.300 0.191 0.000 0.860 94 V CB 1.358 33.249 31.823 0.114 0.000 0.991 94 V HN 0.827 nan 8.190 nan 0.000 0.427 95 F N 1.083 121.123 119.950 0.151 0.000 2.686 95 F HA 0.779 5.296 4.527 -0.017 0.000 0.311 95 F C -0.519 175.375 175.800 0.157 0.000 1.128 95 F CA -0.873 57.213 58.000 0.144 0.000 0.946 95 F CB 1.518 40.601 39.000 0.137 0.000 1.336 95 F HN 0.230 nan 8.300 nan 0.000 0.457 96 T N 2.084 116.792 114.554 0.257 0.000 2.799 96 T HA 0.691 5.031 4.350 -0.017 0.000 0.286 96 T C -0.136 174.724 174.700 0.266 0.000 0.973 96 T CA -0.213 61.968 62.100 0.135 0.000 1.035 96 T CB 1.128 70.059 68.868 0.106 0.000 0.932 96 T HN 0.903 nan 8.240 nan 0.000 0.469 97 A N 4.613 127.482 122.820 0.081 0.000 2.320 97 A HA 0.558 4.868 4.320 -0.017 0.000 0.287 97 A C 0.137 177.753 177.584 0.055 0.000 1.181 97 A CA -0.654 51.368 52.037 -0.025 0.000 0.831 97 A CB 0.153 18.808 19.000 -0.575 0.000 1.102 97 A HN 0.786 nan 8.150 nan 0.000 0.513 98 N N 2.247 121.067 118.700 0.199 0.000 2.346 98 N HA 0.164 4.894 4.740 -0.017 0.000 0.289 98 N C -0.760 174.834 175.510 0.140 0.000 1.027 98 N CA -0.506 52.623 53.050 0.132 0.000 0.864 98 N CB 2.063 40.628 38.487 0.129 0.000 1.370 98 N HN 0.561 nan 8.380 nan 0.000 0.481 99 D N 0.233 120.682 120.400 0.081 0.000 2.264 99 D HA -0.086 4.544 4.640 -0.017 0.000 0.208 99 D C 1.336 177.676 176.300 0.067 0.000 0.966 99 D CA 1.208 55.255 54.000 0.078 0.000 0.864 99 D CB 0.192 41.021 40.800 0.049 0.000 0.933 99 D HN 0.490 nan 8.370 nan 0.000 0.499 100 S N -0.675 115.058 115.700 0.056 0.000 2.607 100 S HA 0.206 4.666 4.470 -0.017 0.000 0.224 100 S C 1.137 175.757 174.600 0.034 0.000 0.969 100 S CA -0.120 58.104 58.200 0.039 0.000 0.927 100 S CB 0.267 63.486 63.200 0.032 0.000 0.772 100 S HN 0.170 nan 8.310 nan 0.000 0.533 101 G N 1.689 110.516 108.800 0.045 0.000 2.552 101 G HA2 0.618 4.568 3.960 -0.017 0.000 0.318 101 G HA3 0.618 4.568 3.960 -0.017 0.000 0.318 101 G C -2.976 171.912 174.900 -0.020 0.000 1.240 101 G CA -2.078 43.028 45.100 0.010 0.000 1.002 101 G HN 0.097 nan 8.290 nan 0.000 0.493 102 P HA 0.140 nan 4.420 nan 0.000 0.272 102 P C 0.461 177.683 177.300 -0.129 0.000 1.248 102 P CA -0.230 62.810 63.100 -0.100 0.000 0.799 102 P CB 0.636 32.256 31.700 -0.133 0.000 0.997 103 R N 0.038 120.503 120.500 -0.058 0.000 2.282 103 R HA 0.183 4.513 4.340 -0.017 0.000 0.195 103 R C 0.409 176.780 176.300 0.119 0.000 0.909 103 R CA 0.474 56.615 56.100 0.069 0.000 1.039 103 R CB 0.153 30.501 30.300 0.081 0.000 1.015 103 R HN 0.466 nan 8.270 nan 0.000 0.513 104 R N 0.850 121.335 120.500 -0.024 0.000 2.494 104 R HA 0.385 4.715 4.340 -0.017 0.000 0.305 104 R C -1.270 174.984 176.300 -0.077 0.000 0.959 104 R CA -0.639 55.490 56.100 0.048 0.000 0.864 104 R CB 1.468 31.779 30.300 0.019 0.000 1.159 104 R HN -0.097 nan 8.270 nan 0.000 0.446 105 Y N 0.551 120.844 120.300 -0.011 0.000 2.335 105 Y HA 0.295 4.835 4.550 -0.017 0.000 0.338 105 Y C 0.282 176.109 175.900 -0.121 0.000 0.977 105 Y CA -0.648 57.411 58.100 -0.067 0.000 1.114 105 Y CB 2.286 40.715 38.460 -0.051 0.000 1.182 105 Y HN 0.396 nan 8.280 nan 0.000 0.463 106 T N 5.280 119.827 114.554 -0.012 0.000 2.770 106 T HA 0.482 4.822 4.350 -0.017 0.000 0.283 106 T C -0.408 174.238 174.700 -0.089 0.000 0.988 106 T CA -0.526 61.538 62.100 -0.059 0.000 0.957 106 T CB 0.456 69.289 68.868 -0.059 0.000 0.930 106 T HN 0.254 nan 8.240 nan 0.000 0.443 107 I N 3.486 123.991 120.570 -0.108 0.000 2.312 107 I HA 0.550 4.710 4.170 -0.017 0.000 0.290 107 I C 0.468 176.534 176.117 -0.084 0.000 1.008 107 I CA -0.876 60.356 61.300 -0.113 0.000 1.226 107 I CB 0.388 38.320 38.000 -0.114 0.000 1.371 107 I HN 0.653 nan 8.210 nan 0.000 0.468 108 A N 5.597 128.379 122.820 -0.063 0.000 2.340 108 A HA 0.954 5.264 4.320 -0.017 0.000 0.331 108 A C -0.437 177.132 177.584 -0.026 0.000 1.140 108 A CA -0.498 51.508 52.037 -0.051 0.000 0.801 108 A CB 1.585 20.561 19.000 -0.038 0.000 1.234 108 A HN 0.803 nan 8.150 nan 0.000 0.469 109 A N 0.947 123.748 122.820 -0.032 0.000 2.449 109 A HA 0.679 4.989 4.320 -0.017 0.000 0.302 109 A C -1.556 176.031 177.584 0.005 0.000 1.048 109 A CA -0.399 51.636 52.037 -0.003 0.000 0.708 109 A CB 1.348 20.316 19.000 -0.052 0.000 1.274 109 A HN 1.633 nan 8.150 nan 0.000 0.410 110 L N 2.940 124.204 121.223 0.069 0.000 2.343 110 L HA 0.672 5.002 4.340 -0.017 0.000 0.278 110 L C -1.346 175.627 176.870 0.171 0.000 0.996 110 L CA -0.245 54.648 54.840 0.089 0.000 0.831 110 L CB 0.922 43.032 42.059 0.085 0.000 1.232 110 L HN 0.622 nan 8.230 nan 0.000 0.413 111 L N 4.159 125.498 121.223 0.193 0.000 2.317 111 L HA 0.713 5.043 4.340 -0.017 0.000 0.281 111 L C 0.024 177.234 176.870 0.566 0.000 1.024 111 L CA -0.366 54.699 54.840 0.375 0.000 0.810 111 L CB 1.724 43.953 42.059 0.282 0.000 1.240 111 L HN 0.627 nan 8.230 nan 0.000 0.427 112 S N 1.802 117.819 115.700 0.528 0.000 2.667 112 S HA 0.466 4.926 4.470 -0.017 0.000 0.292 112 S C -2.117 172.457 174.600 -0.044 0.000 1.126 112 S CA -1.001 57.366 58.200 0.280 0.000 0.881 112 S CB 2.334 65.625 63.200 0.151 0.000 1.132 112 S HN 0.351 nan 8.310 nan 0.000 0.492 113 P HA 0.005 nan 4.420 nan 0.000 0.218 113 P C 0.037 177.234 177.300 -0.172 0.000 1.149 113 P CA 1.250 63.897 63.100 -0.755 0.000 0.817 113 P CB 0.067 31.411 31.700 -0.594 0.000 0.785 114 Y N -1.308 118.944 120.300 -0.080 0.000 2.612 114 Y HA 0.319 4.858 4.550 -0.019 0.000 0.250 114 Y C 0.654 176.619 175.900 0.108 0.000 1.175 114 Y CA -0.273 57.814 58.100 -0.022 0.000 1.205 114 Y CB 0.182 38.533 38.460 -0.182 0.000 1.201 114 Y HN -0.100 nan 8.280 nan 0.000 0.532 115 S N -0.552 115.349 115.700 0.335 0.000 2.547 115 S HA 0.703 5.163 4.470 -0.017 0.000 0.270 115 S C -1.413 173.356 174.600 0.281 0.000 1.150 115 S CA -0.747 57.599 58.200 0.243 0.000 0.850 115 S CB 1.491 64.754 63.200 0.104 0.000 1.118 115 S HN 0.203 nan 8.310 nan 0.000 0.461 116 Y N -1.067 119.284 120.300 0.084 0.000 2.597 116 Y HA 0.886 5.432 4.550 -0.007 0.000 0.340 116 Y C -0.924 174.995 175.900 0.030 0.000 1.097 116 Y CA -1.015 57.118 58.100 0.055 0.000 1.037 116 Y CB 1.140 39.609 38.460 0.015 0.000 1.305 116 Y HN 0.717 nan 8.280 nan 0.000 0.463 117 S N 0.834 116.661 115.700 0.213 0.000 2.566 117 S HA 0.771 5.231 4.470 -0.017 0.000 0.298 117 S C -1.040 173.673 174.600 0.188 0.000 1.083 117 S CA -0.799 57.479 58.200 0.129 0.000 0.978 117 S CB 1.954 65.193 63.200 0.065 0.000 1.073 117 S HN 0.855 nan 8.310 nan 0.000 0.491 118 T N 0.764 115.403 114.554 0.142 0.000 2.916 118 T HA 0.720 5.060 4.350 -0.017 0.000 0.305 118 T C -1.127 173.605 174.700 0.053 0.000 1.119 118 T CA -0.267 61.895 62.100 0.104 0.000 1.008 118 T CB 1.900 70.851 68.868 0.137 0.000 1.129 118 T HN 0.593 nan 8.240 nan 0.000 0.480 119 T N 1.409 115.975 114.554 0.020 0.000 2.864 119 T HA 0.785 5.125 4.350 -0.017 0.000 0.299 119 T C -1.563 173.116 174.700 -0.035 0.000 1.166 119 T CA -0.282 61.817 62.100 -0.002 0.000 1.007 119 T CB 1.381 70.247 68.868 -0.002 0.000 1.219 119 T HN 0.950 nan 8.240 nan 0.000 0.506 120 A N 2.007 124.798 122.820 -0.048 0.000 2.331 120 A HA 0.756 5.066 4.320 -0.017 0.000 0.320 120 A C -1.036 176.504 177.584 -0.073 0.000 1.138 120 A CA -0.526 51.461 52.037 -0.084 0.000 0.790 120 A CB 1.151 20.087 19.000 -0.105 0.000 1.206 120 A HN 0.707 nan 8.150 nan 0.000 0.470 121 V N 3.108 122.972 119.914 -0.083 0.000 2.350 121 V HA 0.439 4.549 4.120 -0.017 0.000 0.285 121 V C -0.530 175.490 176.094 -0.124 0.000 1.014 121 V CA -0.506 61.745 62.300 -0.082 0.000 0.831 121 V CB 1.180 32.967 31.823 -0.059 0.000 1.000 121 V HN 0.605 nan 8.190 nan 0.000 0.433 122 V N 4.655 124.472 119.914 -0.161 0.000 2.350 122 V HA 0.703 4.813 4.120 -0.017 0.000 0.285 122 V C 0.284 176.260 176.094 -0.197 0.000 1.014 122 V CA -0.215 61.917 62.300 -0.281 0.000 0.831 122 V CB 1.616 33.206 31.823 -0.387 0.000 1.000 122 V HN 1.020 nan 8.190 nan 0.000 0.433 123 T N 1.214 115.664 114.554 -0.173 0.000 2.887 123 T HA 0.652 4.992 4.350 -0.017 0.000 0.292 123 T C -0.590 174.061 174.700 -0.083 0.000 1.087 123 T CA -0.862 61.177 62.100 -0.103 0.000 1.009 123 T CB 2.580 71.408 68.868 -0.066 0.000 1.203 123 T HN 0.359 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.670 118.700 -0.050 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 124 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667