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 3ipb_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.015 174.990 0.041 0.000 1.270 10 C CA 0.000 59.036 59.018 0.030 0.000 1.963 10 C CB 0.000 27.764 27.740 0.040 0.000 2.134 11 P HA 0.230 nan 4.420 nan 0.000 0.264 11 P C -0.225 177.075 177.300 0.000 0.000 1.259 11 P CA 0.240 63.397 63.100 0.095 0.000 0.841 11 P CB 0.554 32.406 31.700 0.253 0.000 1.232 12 L N 0.535 121.664 121.223 -0.158 0.000 2.446 12 L HA 0.509 4.849 4.340 0.001 0.000 0.268 12 L C -1.132 175.673 176.870 -0.109 0.000 0.975 12 L CA -0.684 54.031 54.840 -0.208 0.000 0.848 12 L CB 1.481 43.227 42.059 -0.522 0.000 1.225 12 L HN -0.236 nan 8.230 nan 0.000 0.410 13 M N 4.461 124.025 119.600 -0.059 0.000 2.535 13 M HA 0.744 5.224 4.480 0.001 0.000 0.314 13 M C -1.121 175.116 176.300 -0.105 0.000 1.153 13 M CA -0.883 54.363 55.300 -0.090 0.000 0.924 13 M CB 2.518 35.089 32.600 -0.048 0.000 1.710 13 M HN 0.211 nan 8.290 nan 0.000 0.451 14 V N 1.644 121.463 119.914 -0.159 0.000 2.656 14 V HA 0.606 4.727 4.120 0.001 0.000 0.307 14 V C -0.862 175.134 176.094 -0.162 0.000 1.051 14 V CA -0.771 61.450 62.300 -0.132 0.000 0.893 14 V CB 2.165 33.918 31.823 -0.116 0.000 0.999 14 V HN 0.789 nan 8.190 nan 0.000 0.426 15 K N 3.174 123.500 120.400 -0.122 0.000 2.471 15 K HA 0.801 5.122 4.320 0.001 0.000 0.252 15 K C -1.802 174.734 176.600 -0.107 0.000 0.938 15 K CA -0.428 55.790 56.287 -0.116 0.000 0.796 15 K CB 2.117 34.567 32.500 -0.084 0.000 1.161 15 K HN 0.476 nan 8.250 nan 0.000 0.425 16 V N 5.410 125.246 119.914 -0.130 0.000 2.604 16 V HA 0.551 4.672 4.120 0.001 0.000 0.305 16 V C -0.676 175.332 176.094 -0.144 0.000 1.043 16 V CA -0.890 61.317 62.300 -0.156 0.000 0.888 16 V CB 1.494 33.173 31.823 -0.240 0.000 0.995 16 V HN 0.688 nan 8.190 nan 0.000 0.429 17 L N 2.873 124.028 121.223 -0.113 0.000 2.370 17 L HA 0.645 4.986 4.340 0.001 0.000 0.266 17 L C -1.030 175.808 176.870 -0.055 0.000 1.002 17 L CA -0.587 54.214 54.840 -0.066 0.000 0.818 17 L CB 2.390 44.441 42.059 -0.013 0.000 1.325 17 L HN 0.570 nan 8.230 nan 0.000 0.418 18 D N 1.291 121.685 120.400 -0.010 0.000 2.349 18 D HA 0.409 5.050 4.640 0.001 0.000 0.232 18 D C 0.358 176.768 176.300 0.183 0.000 1.071 18 D CA -0.339 53.722 54.000 0.102 0.000 0.832 18 D CB 2.294 43.161 40.800 0.112 0.000 1.086 18 D HN 0.616 nan 8.370 nan 0.000 0.504 19 A N 3.271 126.248 122.820 0.263 0.000 2.169 19 A HA 0.062 4.383 4.320 0.001 0.000 0.212 19 A C 1.816 179.527 177.584 0.210 0.000 1.153 19 A CA 0.375 52.535 52.037 0.205 0.000 0.756 19 A CB 0.195 19.311 19.000 0.193 0.000 0.813 19 A HN 0.477 nan 8.150 nan 0.000 0.471 20 V N -0.642 119.459 119.914 0.311 0.000 2.685 20 V HA -0.036 4.085 4.120 0.001 0.000 0.244 20 V C 2.289 178.502 176.094 0.198 0.000 1.054 20 V CA 1.564 64.018 62.300 0.258 0.000 1.076 20 V CB -0.450 31.588 31.823 0.359 0.000 0.725 20 V HN 0.515 nan 8.190 nan 0.000 0.467 21 R N -0.057 120.569 120.500 0.209 0.000 2.308 21 R HA 0.308 4.649 4.340 0.001 0.000 0.202 21 R C 1.355 177.717 176.300 0.104 0.000 0.898 21 R CA 0.611 56.796 56.100 0.141 0.000 1.046 21 R CB 0.464 30.848 30.300 0.139 0.000 1.026 21 R HN 0.493 nan 8.270 nan 0.000 0.512 22 G N 2.053 110.918 108.800 0.108 0.000 2.314 22 G HA2 -0.289 3.671 3.960 0.001 0.000 0.292 22 G HA3 -0.289 3.671 3.960 0.001 0.000 0.292 22 G C -0.155 174.781 174.900 0.059 0.000 1.059 22 G CA 0.594 45.739 45.100 0.075 0.000 0.982 22 G HN 0.438 nan 8.290 nan 0.000 0.505 23 S N -1.316 114.420 115.700 0.061 0.000 2.651 23 S HA 0.905 5.376 4.470 0.001 0.000 0.279 23 S C -2.897 171.714 174.600 0.019 0.000 1.148 23 S CA -1.317 56.908 58.200 0.042 0.000 0.837 23 S CB 3.212 66.443 63.200 0.052 0.000 1.138 23 S HN 0.185 nan 8.310 nan 0.000 0.478 24 P HA 0.302 nan 4.420 nan 0.000 0.269 24 P C -0.854 176.413 177.300 -0.056 0.000 1.215 24 P CA -0.103 62.976 63.100 -0.036 0.000 0.780 24 P CB 0.165 31.846 31.700 -0.031 0.000 0.898 25 A N 3.898 126.618 122.820 -0.167 0.000 2.391 25 A HA 0.435 4.755 4.320 0.001 0.000 0.316 25 A C 0.248 177.687 177.584 -0.241 0.000 1.381 25 A CA -0.558 51.263 52.037 -0.360 0.000 0.998 25 A CB -0.829 17.700 19.000 -0.785 0.000 1.147 25 A HN 0.444 nan 8.150 nan 0.000 0.545 26 I N 2.114 122.662 120.570 -0.036 0.000 2.428 26 I HA 0.214 4.384 4.170 0.001 0.000 0.296 26 I C 0.610 176.746 176.117 0.032 0.000 0.985 26 I CA -0.478 60.819 61.300 -0.006 0.000 1.260 26 I CB 0.934 38.951 38.000 0.028 0.000 1.389 26 I HN 0.756 nan 8.210 nan 0.000 0.484 27 N N 2.557 121.248 118.700 -0.014 0.000 2.776 27 N HA -0.139 4.601 4.740 0.001 0.000 0.250 27 N C -0.712 174.796 175.510 -0.004 0.000 1.112 27 N CA 0.299 53.346 53.050 -0.004 0.000 0.733 27 N CB -0.641 37.859 38.487 0.022 0.000 1.097 27 N HN 0.257 nan 8.380 nan 0.000 0.558 28 V N 1.007 120.881 119.914 -0.067 0.000 2.488 28 V HA 0.439 4.560 4.120 0.001 0.000 0.277 28 V C 1.158 177.204 176.094 -0.081 0.000 1.046 28 V CA -0.324 61.918 62.300 -0.096 0.000 0.986 28 V CB 1.286 32.957 31.823 -0.253 0.000 0.989 28 V HN 0.346 nan 8.190 nan 0.000 0.475 29 A N 5.588 128.384 122.820 -0.039 0.000 2.425 29 A HA 0.601 4.922 4.320 0.001 0.000 0.249 29 A C -0.335 177.213 177.584 -0.059 0.000 1.084 29 A CA -0.169 51.835 52.037 -0.055 0.000 0.781 29 A CB 0.412 19.430 19.000 0.031 0.000 1.019 29 A HN 0.752 nan 8.150 nan 0.000 0.490 30 V N 4.508 124.326 119.914 -0.159 0.000 2.623 30 V HA 0.369 4.490 4.120 0.001 0.000 0.304 30 V C -0.632 175.307 176.094 -0.257 0.000 1.054 30 V CA -0.575 61.651 62.300 -0.122 0.000 0.882 30 V CB 1.557 33.307 31.823 -0.121 0.000 1.002 30 V HN 0.978 nan 8.190 nan 0.000 0.424 31 H N 2.824 121.843 119.070 -0.086 0.000 2.495 31 H HA 0.680 5.236 4.556 0.001 0.000 0.348 31 H C -1.128 174.081 175.328 -0.198 0.000 1.113 31 H CA -0.599 55.336 56.048 -0.189 0.000 1.195 31 H CB 2.730 32.377 29.762 -0.191 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.509 32 V N 4.309 124.104 119.914 -0.198 0.000 2.459 32 V HA 0.332 4.452 4.120 0.001 0.000 0.295 32 V C -0.551 175.420 176.094 -0.205 0.000 1.029 32 V CA -0.613 61.682 62.300 -0.009 0.000 0.874 32 V CB 1.042 32.998 31.823 0.222 0.000 0.985 32 V HN 0.486 nan 8.190 nan 0.000 0.438 33 F N 2.671 122.740 119.950 0.199 0.000 2.579 33 F HA 0.741 5.269 4.527 0.001 0.000 0.324 33 F C 0.193 176.136 175.800 0.239 0.000 1.058 33 F CA -0.810 57.335 58.000 0.242 0.000 0.944 33 F CB 1.943 41.019 39.000 0.127 0.000 1.245 33 F HN 0.307 nan 8.300 nan 0.000 0.477 34 R N 1.725 122.431 120.500 0.342 0.000 2.621 34 R HA 0.357 4.698 4.340 0.001 0.000 0.292 34 R C -1.028 175.231 176.300 -0.069 0.000 0.969 34 R CA -0.924 55.090 56.100 -0.143 0.000 0.887 34 R CB 1.722 31.739 30.300 -0.471 0.000 1.180 34 R HN 0.728 nan 8.270 nan 0.000 0.450 35 K N 2.911 123.083 120.400 -0.379 0.000 2.379 35 K HA 0.273 4.593 4.320 0.001 0.000 0.284 35 K C -0.689 175.672 176.600 -0.400 0.000 1.044 35 K CA -0.080 55.802 56.287 -0.675 0.000 0.974 35 K CB 1.017 32.947 32.500 -0.950 0.000 0.962 35 K HN 0.646 nan 8.250 nan 0.000 0.474 36 A N 3.500 126.135 122.820 -0.308 0.000 2.242 36 A HA 0.506 4.827 4.320 0.001 0.000 0.304 36 A C 1.189 178.660 177.584 -0.188 0.000 1.100 36 A CA 0.224 52.148 52.037 -0.188 0.000 0.860 36 A CB 0.508 19.447 19.000 -0.102 0.000 1.168 36 A HN 0.937 nan 8.150 nan 0.000 0.503 37 A N 0.244 122.987 122.820 -0.128 0.000 1.940 37 A HA -0.216 4.104 4.320 0.001 0.000 0.221 37 A C 1.280 178.796 177.584 -0.113 0.000 1.190 37 A CA 2.339 54.311 52.037 -0.109 0.000 0.647 37 A CB -0.744 18.213 19.000 -0.072 0.000 0.821 37 A HN 0.882 nan 8.150 nan 0.000 0.457 38 D N -1.890 118.443 120.400 -0.112 0.000 2.370 38 D HA 0.104 4.744 4.640 0.001 0.000 0.230 38 D C 0.202 176.419 176.300 -0.139 0.000 1.143 38 D CA 0.619 54.557 54.000 -0.102 0.000 0.834 38 D CB -0.322 40.434 40.800 -0.072 0.000 0.944 38 D HN 0.365 nan 8.370 nan 0.000 0.504 39 D N -0.699 119.579 120.400 -0.204 0.000 2.945 39 D HA -0.170 4.471 4.640 0.001 0.000 0.225 39 D C -0.971 175.133 176.300 -0.327 0.000 1.158 39 D CA 0.929 54.758 54.000 -0.285 0.000 0.805 39 D CB -1.651 39.031 40.800 -0.197 0.000 1.098 39 D HN 0.226 nan 8.370 nan 0.000 0.426 40 T N 0.059 114.442 114.554 -0.284 0.000 2.902 40 T HA 0.488 4.838 4.350 0.001 0.000 0.283 40 T C -0.106 174.418 174.700 -0.294 0.000 1.009 40 T CA -0.384 61.585 62.100 -0.219 0.000 1.051 40 T CB 0.634 69.457 68.868 -0.073 0.000 0.999 40 T HN 0.138 nan 8.240 nan 0.000 0.474 41 W N 2.516 123.788 121.300 -0.045 0.000 2.388 41 W HA 0.333 4.993 4.660 0.001 0.000 0.308 41 W C 0.731 177.315 176.519 0.109 0.000 1.263 41 W CA -0.561 56.775 57.345 -0.014 0.000 1.286 41 W CB 0.276 29.650 29.460 -0.144 0.000 1.294 41 W HN 0.527 nan 8.180 nan 0.000 0.493 42 E N 4.976 125.402 120.200 0.377 0.000 2.216 42 E HA 0.220 4.570 4.350 0.001 0.000 0.279 42 E C -2.108 174.747 176.600 0.424 0.000 0.997 42 E CA -2.160 54.433 56.400 0.321 0.000 0.817 42 E CB 1.085 30.889 29.700 0.174 0.000 1.096 42 E HN -0.025 nan 8.360 nan 0.000 0.393 43 P HA -0.110 nan 4.420 nan 0.000 0.261 43 P C -0.710 176.660 177.300 0.117 0.000 1.183 43 P CA 0.557 63.704 63.100 0.079 0.000 0.761 43 P CB 0.226 31.961 31.700 0.058 0.000 0.785 44 F N 3.599 123.486 119.950 -0.105 0.000 2.537 44 F HA 0.578 5.105 4.527 0.001 0.000 0.277 44 F C 0.310 176.085 175.800 -0.041 0.000 1.013 44 F CA 0.771 58.774 58.000 0.005 0.000 1.332 44 F CB 0.402 39.484 39.000 0.137 0.000 1.108 44 F HN 0.436 nan 8.300 nan 0.000 0.679 45 A N -0.432 122.284 122.820 -0.174 0.000 2.549 45 A HA 0.605 4.925 4.320 0.001 0.000 0.291 45 A C -1.145 176.311 177.584 -0.213 0.000 1.034 45 A CA 0.002 51.883 52.037 -0.261 0.000 0.655 45 A CB 0.318 19.131 19.000 -0.312 0.000 1.299 45 A HN 0.637 nan 8.150 nan 0.000 0.427 46 S N -0.742 114.817 115.700 -0.236 0.000 2.588 46 S HA 0.976 5.447 4.470 0.001 0.000 0.269 46 S C -0.220 174.228 174.600 -0.255 0.000 1.157 46 S CA 0.225 58.235 58.200 -0.318 0.000 0.824 46 S CB 1.123 64.032 63.200 -0.484 0.000 1.126 46 S HN 2.760 nan 8.310 nan 0.000 0.464 47 G N 0.608 109.243 108.800 -0.274 0.000 2.428 47 G HA2 0.559 4.520 3.960 0.001 0.000 0.304 47 G HA3 0.559 4.520 3.960 0.001 0.000 0.304 47 G C -2.319 172.473 174.900 -0.180 0.000 1.303 47 G CA -0.857 44.127 45.100 -0.193 0.000 0.825 47 G HN 0.688 nan 8.290 nan 0.000 0.484 48 K N 0.449 120.771 120.400 -0.130 0.000 2.375 48 K HA 0.588 4.909 4.320 0.001 0.000 0.249 48 K C -0.018 176.521 176.600 -0.102 0.000 0.942 48 K CA -0.569 55.654 56.287 -0.108 0.000 0.806 48 K CB 2.099 34.553 32.500 -0.076 0.000 1.227 48 K HN 0.858 nan 8.250 nan 0.000 0.430 49 T N -0.996 113.492 114.554 -0.110 0.000 2.900 49 T HA 0.085 4.435 4.350 0.001 0.000 0.307 49 T C 0.899 175.552 174.700 -0.077 0.000 1.065 49 T CA -0.564 61.467 62.100 -0.116 0.000 1.105 49 T CB 0.788 69.571 68.868 -0.141 0.000 0.979 49 T HN 0.579 nan 8.240 nan 0.000 0.544 50 S N 1.033 116.693 115.700 -0.067 0.000 2.646 50 S HA 0.254 4.724 4.470 0.001 0.000 0.273 50 S C 1.098 175.683 174.600 -0.026 0.000 1.168 50 S CA -0.799 57.382 58.200 -0.031 0.000 1.013 50 S CB 0.402 63.600 63.200 -0.003 0.000 1.098 50 S HN 0.788 nan 8.310 nan 0.000 0.544 51 E N 0.192 120.387 120.200 -0.009 0.000 2.265 51 E HA -0.065 4.286 4.350 0.001 0.000 0.196 51 E C 1.232 177.829 176.600 -0.006 0.000 0.996 51 E CA 1.034 57.431 56.400 -0.004 0.000 0.832 51 E CB -0.182 29.520 29.700 0.002 0.000 0.756 51 E HN 0.613 nan 8.360 nan 0.000 0.491 52 S N -0.929 114.769 115.700 -0.004 0.000 2.575 52 S HA 0.166 4.636 4.470 0.001 0.000 0.215 52 S C 1.141 175.723 174.600 -0.030 0.000 0.966 52 S CA 0.427 58.624 58.200 -0.005 0.000 0.911 52 S CB 1.033 64.245 63.200 0.019 0.000 0.780 52 S HN 0.449 nan 8.310 nan 0.000 0.514 53 G N 1.692 110.460 108.800 -0.054 0.000 2.143 53 G HA2 -0.231 3.729 3.960 0.001 0.000 0.248 53 G HA3 -0.231 3.729 3.960 0.001 0.000 0.248 53 G C -0.332 174.494 174.900 -0.124 0.000 0.991 53 G CA -0.117 44.926 45.100 -0.095 0.000 0.689 53 G HN 0.527 nan 8.290 nan 0.000 0.522 54 E N -1.007 119.114 120.200 -0.131 0.000 2.207 54 E HA 0.716 5.066 4.350 0.001 0.000 0.270 54 E C -0.784 175.625 176.600 -0.318 0.000 0.927 54 E CA -1.048 55.204 56.400 -0.247 0.000 0.799 54 E CB 2.200 31.751 29.700 -0.248 0.000 1.172 54 E HN 0.237 nan 8.360 nan 0.000 0.404 55 L N 3.282 124.247 121.223 -0.431 0.000 2.406 55 L HA 0.330 4.671 4.340 0.001 0.000 0.270 55 L C -1.405 175.206 176.870 -0.432 0.000 0.982 55 L CA -0.278 54.362 54.840 -0.332 0.000 0.843 55 L CB 0.808 42.743 42.059 -0.206 0.000 1.225 55 L HN 0.585 nan 8.230 nan 0.000 0.412 56 H N 3.110 122.142 119.070 -0.064 0.000 2.693 56 H HA 0.584 5.140 4.556 0.001 0.000 0.348 56 H C 0.589 175.875 175.328 -0.070 0.000 1.222 56 H CA -0.402 55.609 56.048 -0.061 0.000 1.270 56 H CB 1.708 31.440 29.762 -0.049 0.000 1.798 56 H HN 0.786 nan 8.280 nan 0.000 0.592 57 G N 0.799 109.646 108.800 0.079 0.000 2.273 57 G HA2 -0.262 3.699 3.960 0.001 0.000 0.280 57 G HA3 -0.262 3.699 3.960 0.001 0.000 0.280 57 G C 0.835 175.705 174.900 -0.049 0.000 1.047 57 G CA 0.636 45.740 45.100 0.007 0.000 0.869 57 G HN 0.518 nan 8.290 nan 0.000 0.502 58 L N -1.332 119.846 121.223 -0.074 0.000 2.131 58 L HA 0.247 4.588 4.340 0.001 0.000 0.206 58 L C 1.740 178.517 176.870 -0.155 0.000 1.087 58 L CA 1.811 56.580 54.840 -0.118 0.000 0.767 58 L CB 0.100 42.092 42.059 -0.111 0.000 0.917 58 L HN 0.476 nan 8.230 nan 0.000 0.441 59 T N -2.257 112.229 114.554 -0.114 0.000 2.671 59 T HA 0.430 4.780 4.350 0.001 0.000 0.300 59 T C -0.986 173.705 174.700 -0.014 0.000 1.238 59 T CA -0.198 61.848 62.100 -0.090 0.000 1.020 59 T CB 1.618 70.495 68.868 0.014 0.000 1.503 59 T HN 0.132 nan 8.240 nan 0.000 0.497 60 T N -0.843 113.747 114.554 0.059 0.000 2.924 60 T HA 0.553 4.904 4.350 0.001 0.000 0.291 60 T C 0.840 175.647 174.700 0.178 0.000 1.045 60 T CA -0.664 61.487 62.100 0.085 0.000 1.015 60 T CB 1.710 70.617 68.868 0.065 0.000 1.103 60 T HN 0.635 nan 8.240 nan 0.000 0.496 61 E N 0.418 120.714 120.200 0.159 0.000 2.118 61 E HA -0.179 4.171 4.350 0.001 0.000 0.195 61 E C 1.864 178.580 176.600 0.193 0.000 0.992 61 E CA 1.436 57.956 56.400 0.200 0.000 0.804 61 E CB 0.008 29.789 29.700 0.134 0.000 0.741 61 E HN 0.755 nan 8.360 nan 0.000 0.458 62 E N 0.526 120.813 120.200 0.145 0.000 2.058 62 E HA -0.235 4.116 4.350 0.001 0.000 0.194 62 E C 2.117 178.820 176.600 0.171 0.000 0.997 62 E CA 1.148 57.624 56.400 0.127 0.000 0.801 62 E CB -0.033 29.720 29.700 0.089 0.000 0.746 62 E HN 0.284 nan 8.360 nan 0.000 0.450 63 E N 0.054 120.387 120.200 0.221 0.000 2.285 63 E HA -0.129 4.222 4.350 0.001 0.000 0.194 63 E C 0.269 177.181 176.600 0.521 0.000 0.997 63 E CA 0.080 56.659 56.400 0.300 0.000 0.845 63 E CB 0.116 29.929 29.700 0.188 0.000 0.782 63 E HN 0.054 nan 8.360 nan 0.000 0.491 64 F N 3.507 123.627 119.950 0.284 0.000 2.509 64 F HA 0.197 4.724 4.527 0.000 0.000 0.344 64 F C -0.079 175.798 175.800 0.127 0.000 1.197 64 F CA -1.347 56.790 58.000 0.229 0.000 1.294 64 F CB -0.200 38.889 39.000 0.148 0.000 1.643 64 F HN -0.175 nan 8.300 nan 0.000 0.596 65 V N 0.309 120.261 119.914 0.062 0.000 3.336 65 V HA 0.365 4.486 4.120 0.001 0.000 0.304 65 V C 0.534 176.539 176.094 -0.147 0.000 1.073 65 V CA -1.116 61.161 62.300 -0.037 0.000 1.074 65 V CB 0.456 32.301 31.823 0.036 0.000 1.161 65 V HN 0.436 nan 8.190 nan 0.000 0.460 66 E N 0.541 120.676 120.200 -0.108 0.000 2.437 66 E HA 0.469 4.819 4.350 0.001 0.000 0.263 66 E C 0.309 176.867 176.600 -0.070 0.000 1.030 66 E CA 1.008 57.352 56.400 -0.093 0.000 0.934 66 E CB 0.584 30.248 29.700 -0.060 0.000 0.943 66 E HN 1.171 nan 8.360 nan 0.000 0.444 67 G N 1.413 110.177 108.800 -0.060 0.000 2.315 67 G HA2 0.242 4.202 3.960 0.001 0.000 0.294 67 G HA3 0.242 4.202 3.960 0.001 0.000 0.294 67 G C -1.419 173.348 174.900 -0.222 0.000 1.300 67 G CA -1.044 43.918 45.100 -0.229 0.000 0.843 67 G HN 0.390 nan 8.290 nan 0.000 0.527 68 I N 0.790 121.145 120.570 -0.358 0.000 2.321 68 I HA 0.466 4.637 4.170 0.001 0.000 0.291 68 I C -0.929 174.982 176.117 -0.344 0.000 0.998 68 I CA -0.604 60.553 61.300 -0.238 0.000 1.227 68 I CB 1.245 39.149 38.000 -0.159 0.000 1.368 68 I HN 0.374 nan 8.210 nan 0.000 0.466 69 Y N 4.821 124.915 120.300 -0.345 0.000 2.468 69 Y HA 0.487 5.038 4.550 0.000 0.000 0.342 69 Y C -0.053 175.721 175.900 -0.210 0.000 1.021 69 Y CA -0.900 57.018 58.100 -0.304 0.000 1.079 69 Y CB 1.970 40.029 38.460 -0.668 0.000 1.226 69 Y HN 0.395 nan 8.280 nan 0.000 0.460 70 K N 1.822 122.280 120.400 0.096 0.000 2.376 70 K HA 0.724 5.044 4.320 0.001 0.000 0.257 70 K C -2.098 174.584 176.600 0.137 0.000 0.939 70 K CA -0.580 55.667 56.287 -0.067 0.000 0.809 70 K CB 1.246 33.349 32.500 -0.663 0.000 1.121 70 K HN 0.515 nan 8.250 nan 0.000 0.425 71 V N 4.355 124.370 119.914 0.169 0.000 2.334 71 V HA 0.242 4.362 4.120 0.001 0.000 0.281 71 V C -0.461 175.680 176.094 0.079 0.000 1.016 71 V CA -0.678 61.720 62.300 0.163 0.000 0.832 71 V CB 1.117 33.055 31.823 0.191 0.000 0.999 71 V HN 0.831 nan 8.190 nan 0.000 0.439 72 E N 5.580 125.827 120.200 0.078 0.000 2.134 72 E HA 0.530 4.881 4.350 0.001 0.000 0.278 72 E C -1.201 175.395 176.600 -0.007 0.000 0.959 72 E CA -0.560 55.828 56.400 -0.020 0.000 0.783 72 E CB 1.185 30.844 29.700 -0.070 0.000 1.095 72 E HN 0.652 nan 8.360 nan 0.000 0.399 73 I N 4.065 124.607 120.570 -0.046 0.000 2.362 73 I HA 0.153 4.323 4.170 0.001 0.000 0.289 73 I C -0.589 175.525 176.117 -0.005 0.000 0.994 73 I CA -0.838 60.433 61.300 -0.048 0.000 1.158 73 I CB 1.533 39.464 38.000 -0.115 0.000 1.315 73 I HN 0.401 nan 8.210 nan 0.000 0.451 74 D N 5.019 125.440 120.400 0.035 0.000 2.558 74 D HA 0.045 4.686 4.640 0.001 0.000 0.221 74 D C 1.552 177.902 176.300 0.084 0.000 1.143 74 D CA 0.072 54.135 54.000 0.105 0.000 1.010 74 D CB 0.717 41.593 40.800 0.127 0.000 1.068 74 D HN 0.625 nan 8.370 nan 0.000 0.511 75 T N -1.631 112.977 114.554 0.090 0.000 2.942 75 T HA -0.141 4.209 4.350 0.001 0.000 0.265 75 T C 1.736 176.583 174.700 0.246 0.000 1.062 75 T CA 0.526 62.688 62.100 0.104 0.000 1.139 75 T CB 0.237 69.184 68.868 0.133 0.000 0.883 75 T HN 0.197 nan 8.240 nan 0.000 0.468 76 K N 1.130 121.663 120.400 0.222 0.000 2.032 76 K HA -0.110 4.210 4.320 0.001 0.000 0.209 76 K C 2.539 179.249 176.600 0.184 0.000 1.048 76 K CA 1.636 58.054 56.287 0.218 0.000 0.927 76 K CB -0.406 32.156 32.500 0.104 0.000 0.712 76 K HN 0.335 nan 8.250 nan 0.000 0.441 77 S N 0.048 115.828 115.700 0.134 0.000 2.368 77 S HA -0.178 4.293 4.470 0.001 0.000 0.225 77 S C 1.589 176.237 174.600 0.079 0.000 1.030 77 S CA 1.332 59.589 58.200 0.096 0.000 0.999 77 S CB -0.512 62.740 63.200 0.086 0.000 0.844 77 S HN 0.430 nan 8.310 nan 0.000 0.459 78 Y N 0.855 121.117 120.300 -0.063 0.000 2.097 78 Y HA -0.233 4.318 4.550 0.001 0.000 0.282 78 Y C 1.920 177.724 175.900 -0.161 0.000 1.152 78 Y CA 1.489 59.474 58.100 -0.192 0.000 1.136 78 Y CB -0.658 37.565 38.460 -0.395 0.000 0.975 78 Y HN 0.305 nan 8.280 nan 0.000 0.498 79 W N 0.838 122.159 121.300 0.035 0.000 2.388 79 W HA -0.134 4.527 4.660 0.001 0.000 0.294 79 W C 2.416 178.887 176.519 -0.079 0.000 1.212 79 W CA 1.022 58.337 57.345 -0.051 0.000 1.271 79 W CB -0.154 29.354 29.460 0.080 0.000 1.126 79 W HN -0.108 nan 8.180 nan 0.000 0.535 80 K N 0.286 120.797 120.400 0.184 0.000 2.044 80 K HA -0.206 4.114 4.320 0.001 0.000 0.210 80 K C 2.175 178.788 176.600 0.022 0.000 1.049 80 K CA 1.667 58.009 56.287 0.092 0.000 0.927 80 K CB -0.877 31.666 32.500 0.071 0.000 0.713 80 K HN 0.160 nan 8.250 nan 0.000 0.443 81 A N 1.304 124.099 122.820 -0.042 0.000 2.070 81 A HA -0.097 4.223 4.320 0.001 0.000 0.220 81 A C 1.961 179.479 177.584 -0.111 0.000 1.159 81 A CA 1.127 53.114 52.037 -0.083 0.000 0.656 81 A CB -0.466 18.467 19.000 -0.111 0.000 0.800 81 A HN 0.199 nan 8.150 nan 0.000 0.453 82 L N -1.292 119.849 121.223 -0.137 0.000 2.591 82 L HA 0.197 4.537 4.340 0.001 0.000 0.228 82 L C 1.496 178.385 176.870 0.030 0.000 1.133 82 L CA 0.454 55.254 54.840 -0.067 0.000 0.880 82 L CB -0.271 41.743 42.059 -0.075 0.000 1.033 82 L HN 0.556 nan 8.230 nan 0.000 0.450 83 G N 1.369 110.193 108.800 0.040 0.000 2.182 83 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 83 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 83 G C -0.143 174.800 174.900 0.072 0.000 1.042 83 G CA -0.098 45.032 45.100 0.049 0.000 0.775 83 G HN 0.306 nan 8.290 nan 0.000 0.501 84 I N 0.629 121.267 120.570 0.114 0.000 2.498 84 I HA 0.412 4.582 4.170 0.001 0.000 0.290 84 I C 0.075 176.254 176.117 0.104 0.000 1.032 84 I CA -0.788 60.575 61.300 0.104 0.000 1.073 84 I CB 2.287 40.355 38.000 0.113 0.000 1.251 84 I HN 0.035 nan 8.210 nan 0.000 0.426 85 S N 7.466 123.203 115.700 0.062 0.000 2.415 85 S HA 0.389 4.860 4.470 0.001 0.000 0.313 85 S C -2.200 172.399 174.600 -0.003 0.000 1.067 85 S CA -1.024 57.204 58.200 0.047 0.000 1.099 85 S CB 0.196 63.423 63.200 0.045 0.000 0.991 85 S HN 0.391 nan 8.310 nan 0.000 0.491 86 P HA 0.351 nan 4.420 nan 0.000 0.281 86 P C 0.587 177.692 177.300 -0.326 0.000 1.281 86 P CA -0.823 62.147 63.100 -0.217 0.000 0.811 86 P CB 0.700 32.363 31.700 -0.062 0.000 1.154 87 F N 0.367 119.828 119.950 -0.814 0.000 2.098 87 F HA -0.012 4.515 4.527 0.001 0.000 0.294 87 F C 0.998 176.498 175.800 -0.499 0.000 1.107 87 F CA 1.152 58.650 58.000 -0.837 0.000 1.234 87 F CB -0.801 37.476 39.000 -1.204 0.000 1.002 87 F HN 0.283 nan 8.300 nan 0.000 0.472 88 H N 0.455 119.477 119.070 -0.080 0.000 2.562 88 H HA 0.140 4.697 4.556 0.001 0.000 0.352 88 H C 1.270 176.501 175.328 -0.162 0.000 1.125 88 H CA -0.067 55.917 56.048 -0.107 0.000 1.379 88 H CB 0.602 30.456 29.762 0.152 0.000 1.464 88 H HN 0.078 nan 8.280 nan 0.000 0.563 89 E N 1.424 121.513 120.200 -0.184 0.000 2.072 89 E HA -0.051 4.299 4.350 0.001 0.000 0.190 89 E C -0.105 176.301 176.600 -0.324 0.000 0.982 89 E CA 1.161 57.347 56.400 -0.357 0.000 0.803 89 E CB 0.067 29.373 29.700 -0.656 0.000 0.755 89 E HN 0.779 nan 8.360 nan 0.000 0.453 90 H N -3.023 116.070 119.070 0.038 0.000 2.917 90 H HA 0.631 5.188 4.556 0.001 0.000 0.299 90 H C -1.240 173.988 175.328 -0.166 0.000 1.418 90 H CA -0.615 55.410 56.048 -0.039 0.000 1.138 90 H CB 0.634 30.371 29.762 -0.042 0.000 1.830 90 H HN 0.028 nan 8.280 nan 0.000 0.514 91 A N 0.358 123.061 122.820 -0.195 0.000 2.301 91 A HA 0.603 4.923 4.320 0.001 0.000 0.312 91 A C -0.603 176.886 177.584 -0.159 0.000 1.182 91 A CA -0.542 51.146 52.037 -0.582 0.000 0.826 91 A CB 0.422 18.770 19.000 -1.086 0.000 1.134 91 A HN 0.642 nan 8.150 nan 0.000 0.501 92 E N 0.988 121.176 120.200 -0.019 0.000 2.224 92 E HA 0.520 4.870 4.350 0.001 0.000 0.265 92 E C -1.560 175.093 176.600 0.090 0.000 0.878 92 E CA -0.526 55.891 56.400 0.027 0.000 0.759 92 E CB 2.314 32.033 29.700 0.032 0.000 1.164 92 E HN 0.385 nan 8.360 nan 0.000 0.414 93 V N 3.839 123.814 119.914 0.103 0.000 2.407 93 V HA 0.355 4.476 4.120 0.001 0.000 0.291 93 V C -0.511 175.745 176.094 0.271 0.000 1.018 93 V CA -0.806 61.604 62.300 0.184 0.000 0.842 93 V CB 1.509 33.435 31.823 0.170 0.000 0.996 93 V HN 0.403 nan 8.190 nan 0.000 0.426 94 V N 6.619 126.689 119.914 0.260 0.000 2.459 94 V HA 0.741 4.861 4.120 0.001 0.000 0.295 94 V C -0.518 175.795 176.094 0.365 0.000 1.029 94 V CA -0.491 61.954 62.300 0.241 0.000 0.874 94 V CB 1.320 33.240 31.823 0.162 0.000 0.985 94 V HN 0.832 nan 8.190 nan 0.000 0.438 95 F N 1.010 121.051 119.950 0.152 0.000 2.678 95 F HA 0.707 5.234 4.527 0.001 0.000 0.308 95 F C -0.398 175.478 175.800 0.128 0.000 1.118 95 F CA -0.905 57.166 58.000 0.119 0.000 0.959 95 F CB 1.137 40.189 39.000 0.087 0.000 1.305 95 F HN 0.255 nan 8.300 nan 0.000 0.443 96 T N 2.280 116.946 114.554 0.187 0.000 2.869 96 T HA 0.689 5.040 4.350 0.001 0.000 0.295 96 T C -0.065 174.752 174.700 0.194 0.000 0.987 96 T CA 0.072 62.225 62.100 0.088 0.000 1.109 96 T CB 1.032 69.948 68.868 0.080 0.000 0.932 96 T HN 0.926 nan 8.240 nan 0.000 0.518 97 A N 3.266 126.109 122.820 0.038 0.000 2.340 97 A HA 0.682 5.003 4.320 0.001 0.000 0.331 97 A C 0.674 178.218 177.584 -0.067 0.000 1.140 97 A CA -0.816 51.179 52.037 -0.069 0.000 0.801 97 A CB 0.418 19.057 19.000 -0.601 0.000 1.234 97 A HN 0.838 nan 8.150 nan 0.000 0.469 98 N N 0.444 119.190 118.700 0.076 0.000 2.800 98 N HA -0.178 4.562 4.740 0.001 0.000 0.250 98 N C 0.369 175.896 175.510 0.027 0.000 1.078 98 N CA 1.357 54.425 53.050 0.030 0.000 0.804 98 N CB -0.807 37.579 38.487 -0.168 0.000 1.135 98 N HN 0.922 nan 8.380 nan 0.000 0.565 99 D N -0.273 120.162 120.400 0.059 0.000 2.317 99 D HA -0.030 4.611 4.640 0.001 0.000 0.211 99 D C 1.058 177.380 176.300 0.037 0.000 0.966 99 D CA 1.103 55.125 54.000 0.036 0.000 0.876 99 D CB -0.337 40.489 40.800 0.042 0.000 0.927 99 D HN 0.374 nan 8.370 nan 0.000 0.519 100 S N -0.604 115.126 115.700 0.050 0.000 2.537 100 S HA 0.540 5.011 4.470 0.001 0.000 0.246 100 S C 0.793 175.410 174.600 0.029 0.000 1.036 100 S CA -0.082 58.138 58.200 0.034 0.000 1.041 100 S CB 0.046 63.266 63.200 0.034 0.000 0.799 100 S HN 0.611 nan 8.310 nan 0.000 0.456 101 G N 1.947 110.763 108.800 0.028 0.000 2.612 101 G HA2 0.018 3.979 3.960 0.001 0.000 0.686 101 G HA3 0.018 3.979 3.960 0.001 0.000 0.686 101 G C -3.404 171.518 174.900 0.038 0.000 1.274 101 G CA -0.881 44.234 45.100 0.025 0.000 0.849 101 G HN 0.273 nan 8.290 nan 0.000 0.595 102 P HA 0.364 nan 4.420 nan 0.000 0.271 102 P C -0.291 177.051 177.300 0.070 0.000 1.216 102 P CA 0.178 63.320 63.100 0.069 0.000 0.771 102 P CB 0.838 32.582 31.700 0.073 0.000 0.864 103 R N 1.895 122.462 120.500 0.112 0.000 2.905 103 R HA 0.520 4.861 4.340 0.001 0.000 0.260 103 R C 0.020 176.322 176.300 0.003 0.000 1.086 103 R CA -1.154 54.916 56.100 -0.050 0.000 0.978 103 R CB 1.633 31.739 30.300 -0.324 0.000 1.215 103 R HN 0.513 nan 8.270 nan 0.000 0.480 104 R N 0.897 121.310 120.500 -0.145 0.000 2.338 104 R HA 0.383 4.723 4.340 0.001 0.000 0.317 104 R C -1.329 174.843 176.300 -0.214 0.000 0.968 104 R CA -0.266 55.810 56.100 -0.039 0.000 0.849 104 R CB 0.648 30.940 30.300 -0.014 0.000 1.128 104 R HN 0.489 nan 8.270 nan 0.000 0.448 105 Y N 1.962 122.289 120.300 0.044 0.000 2.341 105 Y HA 0.338 4.888 4.550 0.001 0.000 0.338 105 Y C -0.191 175.668 175.900 -0.068 0.000 0.965 105 Y CA -0.632 57.456 58.100 -0.019 0.000 1.108 105 Y CB 2.698 41.155 38.460 -0.005 0.000 1.180 105 Y HN 0.517 nan 8.280 nan 0.000 0.458 106 T N 5.316 119.891 114.554 0.035 0.000 2.770 106 T HA 0.475 4.825 4.350 0.001 0.000 0.283 106 T C -0.448 174.231 174.700 -0.035 0.000 0.988 106 T CA -0.536 61.559 62.100 -0.009 0.000 0.957 106 T CB 0.347 69.202 68.868 -0.021 0.000 0.930 106 T HN 0.260 nan 8.240 nan 0.000 0.443 107 I N 3.434 123.971 120.570 -0.055 0.000 2.312 107 I HA 0.539 4.710 4.170 0.001 0.000 0.290 107 I C 0.491 176.575 176.117 -0.055 0.000 1.008 107 I CA -0.868 60.390 61.300 -0.070 0.000 1.226 107 I CB 0.454 38.411 38.000 -0.072 0.000 1.371 107 I HN 0.637 nan 8.210 nan 0.000 0.468 108 A N 5.639 128.436 122.820 -0.039 0.000 2.324 108 A HA 0.932 5.253 4.320 0.001 0.000 0.330 108 A C -0.319 177.256 177.584 -0.014 0.000 1.165 108 A CA -0.460 51.558 52.037 -0.033 0.000 0.813 108 A CB 1.450 20.438 19.000 -0.021 0.000 1.197 108 A HN 0.820 nan 8.150 nan 0.000 0.484 109 A N 1.078 123.885 122.820 -0.021 0.000 2.475 109 A HA 0.719 5.040 4.320 0.001 0.000 0.301 109 A C -1.508 176.085 177.584 0.015 0.000 1.059 109 A CA -0.430 51.613 52.037 0.010 0.000 0.710 109 A CB 1.391 20.368 19.000 -0.037 0.000 1.288 109 A HN 1.601 nan 8.150 nan 0.000 0.408 110 L N 2.374 123.643 121.223 0.078 0.000 2.343 110 L HA 0.677 5.017 4.340 0.001 0.000 0.278 110 L C -1.421 175.558 176.870 0.181 0.000 0.996 110 L CA -0.229 54.669 54.840 0.097 0.000 0.831 110 L CB 1.118 43.232 42.059 0.092 0.000 1.232 110 L HN 0.612 nan 8.230 nan 0.000 0.413 111 L N 4.372 125.720 121.223 0.208 0.000 2.322 111 L HA 0.694 5.034 4.340 0.001 0.000 0.281 111 L C -0.106 177.125 176.870 0.602 0.000 1.014 111 L CA -0.359 54.717 54.840 0.393 0.000 0.815 111 L CB 1.684 43.924 42.059 0.301 0.000 1.247 111 L HN 0.621 nan 8.230 nan 0.000 0.421 112 S N 2.275 118.283 115.700 0.513 0.000 2.671 112 S HA 0.474 4.944 4.470 0.001 0.000 0.299 112 S C -2.052 172.471 174.600 -0.128 0.000 1.116 112 S CA -1.069 57.276 58.200 0.241 0.000 0.912 112 S CB 2.331 65.609 63.200 0.131 0.000 1.130 112 S HN 0.359 nan 8.310 nan 0.000 0.501 113 P HA -0.035 nan 4.420 nan 0.000 0.216 113 P C 0.059 177.240 177.300 -0.198 0.000 1.150 113 P CA 1.321 63.980 63.100 -0.734 0.000 0.837 113 P CB 0.060 31.458 31.700 -0.503 0.000 0.786 114 Y N -2.102 118.157 120.300 -0.067 0.000 2.584 114 Y HA 0.450 5.000 4.550 0.001 0.000 0.254 114 Y C 0.544 176.547 175.900 0.173 0.000 1.177 114 Y CA -0.039 58.069 58.100 0.013 0.000 1.216 114 Y CB 0.650 39.034 38.460 -0.126 0.000 1.172 114 Y HN -0.196 nan 8.280 nan 0.000 0.529 115 S N 0.069 115.980 115.700 0.352 0.000 2.535 115 S HA 0.599 5.070 4.470 0.001 0.000 0.272 115 S C -1.729 173.021 174.600 0.250 0.000 1.149 115 S CA -0.530 57.817 58.200 0.245 0.000 0.888 115 S CB 0.628 63.899 63.200 0.118 0.000 1.110 115 S HN 0.194 nan 8.310 nan 0.000 0.463 116 Y N 0.542 120.854 120.300 0.020 0.000 2.615 116 Y HA 0.852 5.403 4.550 0.001 0.000 0.341 116 Y C -0.613 175.289 175.900 0.004 0.000 1.089 116 Y CA -0.905 57.206 58.100 0.019 0.000 1.049 116 Y CB 1.056 39.507 38.460 -0.015 0.000 1.296 116 Y HN 0.616 nan 8.280 nan 0.000 0.470 117 S N 0.773 116.580 115.700 0.179 0.000 2.536 117 S HA 0.797 5.268 4.470 0.001 0.000 0.298 117 S C -1.057 173.662 174.600 0.198 0.000 1.083 117 S CA -0.503 57.758 58.200 0.102 0.000 0.995 117 S CB 1.910 65.139 63.200 0.050 0.000 1.058 117 S HN 1.077 nan 8.310 nan 0.000 0.488 118 T N 1.610 116.252 114.554 0.147 0.000 2.916 118 T HA 0.712 5.062 4.350 0.001 0.000 0.298 118 T C -1.157 173.577 174.700 0.057 0.000 1.031 118 T CA -0.236 61.934 62.100 0.118 0.000 0.993 118 T CB 1.494 70.457 68.868 0.158 0.000 1.045 118 T HN 0.838 nan 8.240 nan 0.000 0.454 119 T N 2.750 117.320 114.554 0.027 0.000 2.906 119 T HA 0.816 5.167 4.350 0.001 0.000 0.295 119 T C -0.868 173.819 174.700 -0.022 0.000 1.061 119 T CA -0.766 61.338 62.100 0.005 0.000 1.000 119 T CB 1.711 70.582 68.868 0.005 0.000 1.103 119 T HN 0.852 nan 8.240 nan 0.000 0.486 120 A N 1.570 124.370 122.820 -0.034 0.000 2.331 120 A HA 0.763 5.084 4.320 0.001 0.000 0.320 120 A C -0.768 176.791 177.584 -0.041 0.000 1.138 120 A CA -0.664 51.337 52.037 -0.059 0.000 0.790 120 A CB 0.919 19.859 19.000 -0.100 0.000 1.206 120 A HN 0.669 nan 8.150 nan 0.000 0.470 121 V N 3.157 123.044 119.914 -0.045 0.000 2.357 121 V HA 0.459 4.579 4.120 0.001 0.000 0.284 121 V C -0.457 175.580 176.094 -0.096 0.000 1.018 121 V CA -0.472 61.796 62.300 -0.053 0.000 0.841 121 V CB 1.303 33.101 31.823 -0.040 0.000 0.991 121 V HN 0.625 nan 8.190 nan 0.000 0.437 122 V N 4.622 124.458 119.914 -0.131 0.000 2.409 122 V HA 0.719 4.840 4.120 0.001 0.000 0.291 122 V C 0.259 176.238 176.094 -0.191 0.000 1.020 122 V CA -0.268 61.875 62.300 -0.262 0.000 0.848 122 V CB 1.876 33.531 31.823 -0.279 0.000 0.990 122 V HN 1.025 nan 8.190 nan 0.000 0.430 123 T N 1.017 115.452 114.554 -0.198 0.000 2.907 123 T HA 0.554 4.904 4.350 0.001 0.000 0.290 123 T C -0.137 174.495 174.700 -0.113 0.000 1.066 123 T CA -0.922 61.106 62.100 -0.121 0.000 1.012 123 T CB 1.780 70.602 68.868 -0.077 0.000 1.184 123 T HN 0.366 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.660 118.700 -0.067 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667