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 1e3f_1_B 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 0.000 174.980 174.990 -0.016 0.000 1.270 10 C CA 0.000 59.002 59.018 -0.027 0.000 1.963 10 C CB 0.000 27.726 27.740 -0.024 0.000 2.134 11 P HA 0.135 nan 4.420 nan 0.000 0.245 11 P C -0.081 177.204 177.300 -0.025 0.000 1.212 11 P CA 0.589 63.721 63.100 0.052 0.000 0.774 11 P CB 0.549 32.355 31.700 0.177 0.000 0.999 12 L N 0.297 121.404 121.223 -0.194 0.000 2.439 12 L HA 0.525 4.866 4.340 0.002 0.000 0.270 12 L C -1.100 175.711 176.870 -0.099 0.000 0.972 12 L CA -0.778 53.921 54.840 -0.235 0.000 0.836 12 L CB 1.734 43.417 42.059 -0.627 0.000 1.255 12 L HN -0.242 nan 8.230 nan 0.000 0.404 13 M N 4.613 124.199 119.600 -0.023 0.000 2.572 13 M HA 0.723 5.204 4.480 0.002 0.000 0.299 13 M C -1.245 175.029 176.300 -0.043 0.000 1.205 13 M CA -0.788 54.516 55.300 0.008 0.000 0.876 13 M CB 2.563 35.245 32.600 0.136 0.000 1.728 13 M HN 0.220 nan 8.290 nan 0.000 0.458 14 V N 1.677 121.529 119.914 -0.103 0.000 2.656 14 V HA 0.679 4.800 4.120 0.002 0.000 0.307 14 V C -0.930 175.081 176.094 -0.137 0.000 1.051 14 V CA -0.703 61.534 62.300 -0.105 0.000 0.893 14 V CB 2.183 33.941 31.823 -0.108 0.000 0.999 14 V HN 0.760 nan 8.190 nan 0.000 0.426 15 K N 3.420 123.760 120.400 -0.099 0.000 2.507 15 K HA 0.750 5.071 4.320 0.002 0.000 0.252 15 K C -1.700 174.843 176.600 -0.095 0.000 0.943 15 K CA -0.336 55.892 56.287 -0.098 0.000 0.808 15 K CB 1.943 34.410 32.500 -0.056 0.000 1.142 15 K HN 0.429 nan 8.250 nan 0.000 0.426 16 V N 5.541 125.380 119.914 -0.126 0.000 2.604 16 V HA 0.561 4.682 4.120 0.002 0.000 0.305 16 V C -0.573 175.435 176.094 -0.143 0.000 1.043 16 V CA -0.872 61.338 62.300 -0.150 0.000 0.888 16 V CB 1.472 33.154 31.823 -0.235 0.000 0.995 16 V HN 0.680 nan 8.190 nan 0.000 0.429 17 L N 2.764 123.925 121.223 -0.103 0.000 2.354 17 L HA 0.632 4.973 4.340 0.002 0.000 0.269 17 L C -0.865 175.981 176.870 -0.039 0.000 1.005 17 L CA -0.617 54.188 54.840 -0.059 0.000 0.819 17 L CB 2.325 44.382 42.059 -0.003 0.000 1.311 17 L HN 0.565 nan 8.230 nan 0.000 0.423 18 D N 1.171 121.578 120.400 0.012 0.000 2.373 18 D HA 0.363 5.004 4.640 0.002 0.000 0.227 18 D C 0.426 176.847 176.300 0.200 0.000 1.091 18 D CA -0.281 53.798 54.000 0.133 0.000 0.840 18 D CB 2.190 43.090 40.800 0.166 0.000 1.060 18 D HN 0.611 nan 8.370 nan 0.000 0.502 19 A N 3.324 126.304 122.820 0.267 0.000 2.167 19 A HA 0.019 4.340 4.320 0.002 0.000 0.214 19 A C 1.905 179.612 177.584 0.206 0.000 1.151 19 A CA 0.491 52.652 52.037 0.207 0.000 0.735 19 A CB 0.138 19.252 19.000 0.190 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.319 119.775 119.914 0.300 0.000 2.446 20 V HA -0.089 4.032 4.120 0.002 0.000 0.244 20 V C 2.255 178.461 176.094 0.185 0.000 1.039 20 V CA 1.698 64.138 62.300 0.233 0.000 1.045 20 V CB -0.552 31.451 31.823 0.301 0.000 0.681 20 V HN 0.522 nan 8.190 nan 0.000 0.459 21 R N 0.134 120.759 120.500 0.209 0.000 2.362 21 R HA 0.306 4.647 4.340 0.002 0.000 0.227 21 R C 1.265 177.631 176.300 0.109 0.000 0.905 21 R CA 0.583 56.770 56.100 0.144 0.000 1.067 21 R CB 0.402 30.789 30.300 0.145 0.000 1.078 21 R HN 0.505 nan 8.270 nan 0.000 0.516 22 G N 2.366 111.234 108.800 0.114 0.000 2.359 22 G HA2 -0.288 3.673 3.960 0.002 0.000 0.298 22 G HA3 -0.288 3.673 3.960 0.002 0.000 0.298 22 G C -0.151 174.789 174.900 0.066 0.000 1.030 22 G CA 0.645 45.794 45.100 0.082 0.000 1.149 22 G HN 0.452 nan 8.290 nan 0.000 0.512 23 S N -1.132 114.609 115.700 0.069 0.000 2.643 23 S HA 0.878 5.349 4.470 0.002 0.000 0.270 23 S C -3.121 171.496 174.600 0.028 0.000 1.166 23 S CA -1.068 57.161 58.200 0.048 0.000 0.815 23 S CB 2.980 66.214 63.200 0.057 0.000 1.139 23 S HN 0.326 nan 8.310 nan 0.000 0.472 24 P HA 0.369 nan 4.420 nan 0.000 0.275 24 P C -0.801 176.468 177.300 -0.051 0.000 1.228 24 P CA -0.104 62.977 63.100 -0.031 0.000 0.786 24 P CB 0.526 32.208 31.700 -0.029 0.000 0.927 25 A N 4.845 127.571 122.820 -0.157 0.000 2.437 25 A HA 0.350 4.671 4.320 0.002 0.000 0.303 25 A C 0.540 178.001 177.584 -0.207 0.000 1.324 25 A CA -0.544 51.298 52.037 -0.326 0.000 0.983 25 A CB -0.920 17.605 19.000 -0.792 0.000 1.142 25 A HN 0.464 nan 8.150 nan 0.000 0.541 26 I N 2.332 122.898 120.570 -0.008 0.000 2.428 26 I HA 0.117 4.288 4.170 0.002 0.000 0.289 26 I C 0.705 176.846 176.117 0.040 0.000 1.019 26 I CA -0.349 60.955 61.300 0.006 0.000 1.351 26 I CB 0.606 38.624 38.000 0.029 0.000 1.412 26 I HN 0.771 nan 8.210 nan 0.000 0.513 27 N N 2.802 121.493 118.700 -0.014 0.000 2.776 27 N HA -0.138 4.603 4.740 0.002 0.000 0.249 27 N C -0.807 174.702 175.510 -0.001 0.000 1.111 27 N CA 0.270 53.316 53.050 -0.006 0.000 0.711 27 N CB -0.550 37.947 38.487 0.017 0.000 1.065 27 N HN 0.275 nan 8.380 nan 0.000 0.556 28 V N 0.912 120.788 119.914 -0.063 0.000 2.461 28 V HA 0.516 4.637 4.120 0.002 0.000 0.275 28 V C 1.056 177.104 176.094 -0.077 0.000 1.047 28 V CA -0.558 61.690 62.300 -0.086 0.000 0.955 28 V CB 1.500 33.172 31.823 -0.251 0.000 0.988 28 V HN 0.338 nan 8.190 nan 0.000 0.471 29 A N 5.349 128.151 122.820 -0.029 0.000 2.450 29 A HA 0.591 4.912 4.320 0.002 0.000 0.255 29 A C -0.326 177.244 177.584 -0.022 0.000 1.096 29 A CA -0.137 51.889 52.037 -0.018 0.000 0.778 29 A CB 0.304 19.349 19.000 0.074 0.000 1.031 29 A HN 0.726 nan 8.150 nan 0.000 0.494 30 V N 4.011 123.860 119.914 -0.109 0.000 2.577 30 V HA 0.387 4.507 4.120 0.002 0.000 0.303 30 V C -0.920 175.028 176.094 -0.244 0.000 1.042 30 V CA -0.502 61.736 62.300 -0.105 0.000 0.872 30 V CB 1.642 33.388 31.823 -0.129 0.000 0.998 30 V HN 0.998 nan 8.190 nan 0.000 0.423 31 H N 1.924 120.906 119.070 -0.148 0.000 2.529 31 H HA 0.750 5.307 4.556 0.001 0.000 0.348 31 H C -0.642 174.453 175.328 -0.389 0.000 1.079 31 H CA -0.461 55.403 56.048 -0.306 0.000 1.198 31 H CB 2.115 31.692 29.762 -0.309 0.000 1.521 31 H HN 0.457 nan 8.280 nan 0.000 0.514 32 V N 4.242 123.929 119.914 -0.379 0.000 2.581 32 V HA 0.462 4.583 4.120 0.002 0.000 0.303 32 V C -0.712 175.159 176.094 -0.373 0.000 1.041 32 V CA -0.688 61.512 62.300 -0.168 0.000 0.907 32 V CB 1.025 32.923 31.823 0.125 0.000 0.994 32 V HN 0.551 nan 8.190 nan 0.000 0.442 33 F N 2.211 122.268 119.950 0.177 0.000 2.588 33 F HA 0.721 5.249 4.527 0.001 0.000 0.314 33 F C 0.059 175.982 175.800 0.205 0.000 1.069 33 F CA -0.810 57.323 58.000 0.221 0.000 0.931 33 F CB 2.081 41.164 39.000 0.138 0.000 1.260 33 F HN 0.300 nan 8.300 nan 0.000 0.465 34 R N 1.757 122.455 120.500 0.331 0.000 2.534 34 R HA 0.373 4.714 4.340 0.002 0.000 0.301 34 R C -0.960 175.309 176.300 -0.053 0.000 0.961 34 R CA -0.888 55.110 56.100 -0.169 0.000 0.871 34 R CB 1.537 31.570 30.300 -0.446 0.000 1.170 34 R HN 0.691 nan 8.270 nan 0.000 0.446 35 K N 2.747 122.950 120.400 -0.328 0.000 2.383 35 K HA 0.205 4.526 4.320 0.002 0.000 0.286 35 K C -0.600 175.773 176.600 -0.379 0.000 1.051 35 K CA -0.013 55.905 56.287 -0.614 0.000 0.974 35 K CB 0.910 32.903 32.500 -0.844 0.000 0.968 35 K HN 0.655 nan 8.250 nan 0.000 0.475 36 A N 3.286 125.926 122.820 -0.300 0.000 2.257 36 A HA 0.458 4.779 4.320 0.002 0.000 0.289 36 A C 1.089 178.552 177.584 -0.201 0.000 1.095 36 A CA 0.223 52.146 52.037 -0.189 0.000 0.836 36 A CB 0.759 19.690 19.000 -0.115 0.000 1.111 36 A HN 0.907 nan 8.150 nan 0.000 0.497 37 A N -0.325 122.410 122.820 -0.141 0.000 2.024 37 A HA 0.071 4.392 4.320 0.002 0.000 0.220 37 A C 1.626 179.135 177.584 -0.126 0.000 1.164 37 A CA 2.392 54.354 52.037 -0.125 0.000 0.643 37 A CB -1.399 17.549 19.000 -0.087 0.000 0.806 37 A HN 1.185 nan 8.150 nan 0.000 0.451 38 D N -2.118 118.208 120.400 -0.122 0.000 2.352 38 D HA 0.291 4.932 4.640 0.002 0.000 0.232 38 D C 0.994 177.201 176.300 -0.154 0.000 1.055 38 D CA 1.793 55.726 54.000 -0.112 0.000 0.891 38 D CB -1.384 39.365 40.800 -0.085 0.000 0.897 38 D HN 1.335 nan 8.370 nan 0.000 0.529 39 D N -1.324 118.944 120.400 -0.219 0.000 2.978 39 D HA -0.186 4.455 4.640 0.002 0.000 0.205 39 D C 1.100 177.149 176.300 -0.419 0.000 1.093 39 D CA 2.051 55.866 54.000 -0.308 0.000 1.006 39 D CB -2.702 37.967 40.800 -0.218 0.000 1.116 39 D HN 1.237 nan 8.370 nan 0.000 0.419 40 T N -3.850 110.517 114.554 -0.312 0.000 2.882 40 T HA 0.485 4.836 4.350 0.002 0.000 0.287 40 T C -0.022 174.479 174.700 -0.332 0.000 1.014 40 T CA -0.251 61.688 62.100 -0.269 0.000 1.049 40 T CB 1.117 69.922 68.868 -0.106 0.000 1.001 40 T HN 0.592 nan 8.240 nan 0.000 0.525 41 W N 1.041 122.280 121.300 -0.102 0.000 2.331 41 W HA 0.453 5.114 4.660 0.002 0.000 0.306 41 W C 0.439 176.962 176.519 0.006 0.000 1.162 41 W CA -0.665 56.620 57.345 -0.099 0.000 1.232 41 W CB 0.666 29.957 29.460 -0.281 0.000 1.235 41 W HN 0.664 nan 8.180 nan 0.000 0.479 42 E N 4.369 124.798 120.200 0.382 0.000 2.183 42 E HA 0.289 4.640 4.350 0.002 0.000 0.271 42 E C -2.300 174.618 176.600 0.530 0.000 0.919 42 E CA -2.240 54.377 56.400 0.361 0.000 0.781 42 E CB 1.475 31.293 29.700 0.197 0.000 1.140 42 E HN -0.047 nan 8.360 nan 0.000 0.402 43 P HA -0.111 nan 4.420 nan 0.000 0.263 43 P C -0.834 176.606 177.300 0.233 0.000 1.175 43 P CA 0.584 63.844 63.100 0.267 0.000 0.761 43 P CB 0.312 32.129 31.700 0.194 0.000 0.794 44 F N 3.382 123.305 119.950 -0.044 0.000 2.531 44 F HA 0.588 5.116 4.527 0.001 0.000 0.273 44 F C 0.127 175.910 175.800 -0.028 0.000 0.960 44 F CA 0.619 58.639 58.000 0.033 0.000 1.207 44 F CB 0.318 39.410 39.000 0.153 0.000 1.012 44 F HN 0.375 nan 8.300 nan 0.000 0.738 45 A N -0.339 122.431 122.820 -0.084 0.000 2.586 45 A HA 0.705 5.026 4.320 0.002 0.000 0.290 45 A C -1.073 176.374 177.584 -0.230 0.000 1.086 45 A CA 0.106 52.019 52.037 -0.206 0.000 0.665 45 A CB 0.703 19.579 19.000 -0.206 0.000 1.279 45 A HN 0.654 nan 8.150 nan 0.000 0.423 46 S N -1.089 114.452 115.700 -0.265 0.000 2.615 46 S HA 0.946 5.417 4.470 0.002 0.000 0.268 46 S C -0.236 174.186 174.600 -0.297 0.000 1.146 46 S CA 0.237 58.206 58.200 -0.385 0.000 0.818 46 S CB 0.846 63.637 63.200 -0.683 0.000 1.111 46 S HN 2.781 nan 8.310 nan 0.000 0.465 47 G N 0.290 108.904 108.800 -0.310 0.000 2.325 47 G HA2 0.542 4.503 3.960 0.002 0.000 0.295 47 G HA3 0.542 4.503 3.960 0.002 0.000 0.295 47 G C -2.384 172.405 174.900 -0.184 0.000 1.274 47 G CA -0.874 44.102 45.100 -0.208 0.000 0.857 47 G HN 0.730 nan 8.290 nan 0.000 0.499 48 K N 0.505 120.823 120.400 -0.136 0.000 2.422 48 K HA 0.592 4.913 4.320 0.002 0.000 0.251 48 K C 0.024 176.554 176.600 -0.117 0.000 0.933 48 K CA -0.603 55.617 56.287 -0.111 0.000 0.798 48 K CB 2.102 34.556 32.500 -0.076 0.000 1.238 48 K HN 0.853 nan 8.250 nan 0.000 0.428 49 T N -0.501 113.978 114.554 -0.126 0.000 2.946 49 T HA 0.028 4.379 4.350 0.002 0.000 0.311 49 T C 0.836 175.473 174.700 -0.105 0.000 1.063 49 T CA -0.548 61.468 62.100 -0.140 0.000 1.139 49 T CB 0.667 69.439 68.868 -0.160 0.000 0.994 49 T HN 0.580 nan 8.240 nan 0.000 0.547 50 S N 1.527 117.163 115.700 -0.107 0.000 2.625 50 S HA 0.455 4.926 4.470 0.002 0.000 0.262 50 S C 1.849 176.420 174.600 -0.050 0.000 1.223 50 S CA -0.093 58.066 58.200 -0.068 0.000 0.993 50 S CB -0.437 62.727 63.200 -0.058 0.000 1.051 50 S HN 1.078 nan 8.310 nan 0.000 0.562 51 E N -0.015 120.168 120.200 -0.029 0.000 2.265 51 E HA -0.039 4.312 4.350 0.002 0.000 0.196 51 E C 1.894 178.483 176.600 -0.018 0.000 0.996 51 E CA 1.381 57.771 56.400 -0.017 0.000 0.832 51 E CB -1.029 28.666 29.700 -0.008 0.000 0.756 51 E HN 0.874 nan 8.360 nan 0.000 0.491 52 S N -1.927 113.759 115.700 -0.025 0.000 2.597 52 S HA 0.439 4.910 4.470 0.002 0.000 0.224 52 S C 1.803 176.374 174.600 -0.048 0.000 0.955 52 S CA 0.799 58.986 58.200 -0.022 0.000 0.933 52 S CB -0.037 63.162 63.200 -0.003 0.000 0.788 52 S HN 1.564 nan 8.310 nan 0.000 0.488 53 G N 0.804 109.561 108.800 -0.073 0.000 2.160 53 G HA2 -0.242 3.719 3.960 0.002 0.000 0.251 53 G HA3 -0.242 3.719 3.960 0.002 0.000 0.251 53 G C -0.314 174.500 174.900 -0.143 0.000 1.008 53 G CA 0.332 45.365 45.100 -0.111 0.000 0.724 53 G HN 0.640 nan 8.290 nan 0.000 0.514 54 E N -1.195 118.904 120.200 -0.169 0.000 2.221 54 E HA 0.738 5.089 4.350 0.002 0.000 0.268 54 E C -0.857 175.505 176.600 -0.398 0.000 0.933 54 E CA -1.130 55.092 56.400 -0.297 0.000 0.809 54 E CB 2.255 31.751 29.700 -0.340 0.000 1.190 54 E HN 0.200 nan 8.360 nan 0.000 0.406 55 L N 2.288 123.209 121.223 -0.504 0.000 2.446 55 L HA 0.379 4.720 4.340 0.002 0.000 0.268 55 L C -1.550 175.056 176.870 -0.440 0.000 0.975 55 L CA -0.065 54.540 54.840 -0.392 0.000 0.848 55 L CB 0.877 42.796 42.059 -0.233 0.000 1.225 55 L HN 0.639 nan 8.230 nan 0.000 0.410 56 H N 2.317 121.342 119.070 -0.076 0.000 2.995 56 H HA 0.731 5.288 4.556 0.002 0.000 0.305 56 H C 0.747 176.024 175.328 -0.085 0.000 1.510 56 H CA -0.565 55.438 56.048 -0.076 0.000 1.376 56 H CB 1.267 30.993 29.762 -0.061 0.000 1.918 56 H HN 0.710 nan 8.280 nan 0.000 0.709 57 G N 0.109 108.953 108.800 0.074 0.000 2.258 57 G HA2 -0.298 3.663 3.960 0.002 0.000 0.274 57 G HA3 -0.298 3.663 3.960 0.002 0.000 0.274 57 G C 0.692 175.555 174.900 -0.063 0.000 1.021 57 G CA 0.825 45.919 45.100 -0.010 0.000 0.798 57 G HN 0.431 nan 8.290 nan 0.000 0.507 58 L N -1.318 119.856 121.223 -0.082 0.000 2.072 58 L HA 0.216 4.557 4.340 0.002 0.000 0.205 58 L C 1.766 178.539 176.870 -0.162 0.000 1.079 58 L CA 1.900 56.664 54.840 -0.125 0.000 0.752 58 L CB -0.004 41.983 42.059 -0.121 0.000 0.906 58 L HN 0.487 nan 8.230 nan 0.000 0.436 59 T N -2.447 112.021 114.554 -0.144 0.000 2.671 59 T HA 0.411 4.762 4.350 0.002 0.000 0.300 59 T C -0.931 173.732 174.700 -0.061 0.000 1.238 59 T CA -0.122 61.900 62.100 -0.131 0.000 1.020 59 T CB 1.605 70.448 68.868 -0.042 0.000 1.503 59 T HN 0.153 nan 8.240 nan 0.000 0.497 60 T N -1.341 113.220 114.554 0.011 0.000 2.930 60 T HA 0.523 4.874 4.350 0.002 0.000 0.290 60 T C 0.948 175.726 174.700 0.130 0.000 1.052 60 T CA -0.479 61.648 62.100 0.044 0.000 1.017 60 T CB 1.747 70.634 68.868 0.031 0.000 1.137 60 T HN 0.716 nan 8.240 nan 0.000 0.511 61 E N 0.459 120.731 120.200 0.121 0.000 2.085 61 E HA -0.233 4.118 4.350 0.002 0.000 0.194 61 E C 1.783 178.490 176.600 0.178 0.000 0.994 61 E CA 1.910 58.413 56.400 0.170 0.000 0.801 61 E CB -0.016 29.756 29.700 0.120 0.000 0.743 61 E HN 0.888 nan 8.360 nan 0.000 0.453 62 E N -0.791 119.487 120.200 0.130 0.000 2.274 62 E HA -0.137 4.214 4.350 0.002 0.000 0.194 62 E C 1.822 178.516 176.600 0.157 0.000 0.996 62 E CA 1.150 57.623 56.400 0.120 0.000 0.840 62 E CB -0.076 29.672 29.700 0.080 0.000 0.772 62 E HN 0.310 nan 8.360 nan 0.000 0.491 63 E N 1.284 121.606 120.200 0.203 0.000 2.340 63 E HA 0.027 4.378 4.350 0.002 0.000 0.194 63 E C 0.567 177.469 176.600 0.504 0.000 0.996 63 E CA 0.111 56.678 56.400 0.278 0.000 0.869 63 E CB -0.350 29.461 29.700 0.184 0.000 0.835 63 E HN 0.302 nan 8.360 nan 0.000 0.493 64 F N 2.287 122.387 119.950 0.250 0.000 2.626 64 F HA 0.330 4.858 4.527 0.002 0.000 0.353 64 F C 0.575 176.444 175.800 0.114 0.000 1.230 64 F CA -1.817 56.294 58.000 0.186 0.000 1.298 64 F CB -0.400 38.638 39.000 0.064 0.000 1.670 64 F HN 0.070 nan 8.300 nan 0.000 0.633 65 V N 0.205 120.163 119.914 0.072 0.000 3.214 65 V HA 0.335 4.456 4.120 0.002 0.000 0.306 65 V C 0.563 176.574 176.094 -0.138 0.000 1.078 65 V CA -1.184 61.102 62.300 -0.022 0.000 1.077 65 V CB 0.556 32.404 31.823 0.040 0.000 1.121 65 V HN 0.406 nan 8.190 nan 0.000 0.468 66 E N 0.755 120.894 120.200 -0.102 0.000 2.437 66 E HA 0.476 4.827 4.350 0.002 0.000 0.263 66 E C 0.356 176.903 176.600 -0.089 0.000 1.030 66 E CA 0.991 57.332 56.400 -0.098 0.000 0.934 66 E CB 0.649 30.319 29.700 -0.051 0.000 0.943 66 E HN 1.234 nan 8.360 nan 0.000 0.444 67 G N 1.150 109.896 108.800 -0.089 0.000 2.356 67 G HA2 0.136 4.097 3.960 0.002 0.000 0.300 67 G HA3 0.136 4.097 3.960 0.002 0.000 0.300 67 G C -1.329 173.426 174.900 -0.240 0.000 1.331 67 G CA -1.095 43.876 45.100 -0.214 0.000 0.905 67 G HN 0.394 nan 8.290 nan 0.000 0.587 68 I N 0.884 121.245 120.570 -0.349 0.000 2.331 68 I HA 0.453 4.624 4.170 0.002 0.000 0.292 68 I C -0.681 175.218 176.117 -0.363 0.000 0.998 68 I CA -0.533 60.618 61.300 -0.248 0.000 1.267 68 I CB 0.947 38.858 38.000 -0.147 0.000 1.386 68 I HN 0.392 nan 8.210 nan 0.000 0.476 69 Y N 5.294 125.372 120.300 -0.370 0.000 2.509 69 Y HA 0.495 5.046 4.550 0.001 0.000 0.341 69 Y C 0.008 175.728 175.900 -0.300 0.000 1.038 69 Y CA -0.863 57.035 58.100 -0.338 0.000 1.089 69 Y CB 1.769 39.828 38.460 -0.668 0.000 1.241 69 Y HN 0.367 nan 8.280 nan 0.000 0.468 70 K N 2.070 122.445 120.400 -0.041 0.000 2.463 70 K HA 0.640 4.961 4.320 0.002 0.000 0.255 70 K C -2.043 174.577 176.600 0.034 0.000 0.942 70 K CA -0.566 55.588 56.287 -0.221 0.000 0.814 70 K CB 1.423 33.335 32.500 -0.979 0.000 1.122 70 K HN 0.549 nan 8.250 nan 0.000 0.425 71 V N 4.202 124.179 119.914 0.106 0.000 2.328 71 V HA 0.234 4.355 4.120 0.002 0.000 0.278 71 V C -0.273 175.843 176.094 0.036 0.000 1.021 71 V CA -0.652 61.714 62.300 0.110 0.000 0.838 71 V CB 1.106 33.029 31.823 0.167 0.000 0.999 71 V HN 0.777 nan 8.190 nan 0.000 0.447 72 E N 5.201 125.418 120.200 0.028 0.000 2.109 72 E HA 0.513 4.864 4.350 0.002 0.000 0.278 72 E C -1.050 175.531 176.600 -0.032 0.000 0.954 72 E CA -0.546 55.819 56.400 -0.057 0.000 0.779 72 E CB 1.094 30.753 29.700 -0.068 0.000 1.093 72 E HN 0.647 nan 8.360 nan 0.000 0.401 73 I N 3.781 124.313 120.570 -0.063 0.000 2.321 73 I HA 0.100 4.271 4.170 0.002 0.000 0.291 73 I C -0.009 176.098 176.117 -0.017 0.000 0.998 73 I CA -0.662 60.601 61.300 -0.062 0.000 1.227 73 I CB 1.258 39.182 38.000 -0.126 0.000 1.368 73 I HN 0.463 nan 8.210 nan 0.000 0.466 74 D N 5.110 125.519 120.400 0.015 0.000 2.545 74 D HA 0.002 4.643 4.640 0.002 0.000 0.227 74 D C 1.471 177.799 176.300 0.047 0.000 1.150 74 D CA -0.004 54.033 54.000 0.061 0.000 1.046 74 D CB 0.571 41.416 40.800 0.075 0.000 1.098 74 D HN 0.671 nan 8.370 nan 0.000 0.502 75 T N -0.018 114.569 114.554 0.056 0.000 2.857 75 T HA -0.149 4.202 4.350 0.002 0.000 0.266 75 T C 1.823 176.654 174.700 0.219 0.000 1.048 75 T CA 0.732 62.880 62.100 0.080 0.000 1.139 75 T CB 0.017 68.969 68.868 0.140 0.000 0.874 75 T HN 0.269 nan 8.240 nan 0.000 0.455 76 K N 1.131 121.663 120.400 0.220 0.000 2.032 76 K HA -0.101 4.220 4.320 0.002 0.000 0.209 76 K C 2.552 179.258 176.600 0.176 0.000 1.048 76 K CA 1.630 58.050 56.287 0.222 0.000 0.927 76 K CB -0.344 32.229 32.500 0.122 0.000 0.712 76 K HN 0.341 nan 8.250 nan 0.000 0.441 77 S N -0.059 115.712 115.700 0.119 0.000 2.383 77 S HA -0.157 4.314 4.470 0.002 0.000 0.227 77 S C 1.550 176.185 174.600 0.058 0.000 1.026 77 S CA 1.113 59.362 58.200 0.081 0.000 0.981 77 S CB -0.449 62.790 63.200 0.066 0.000 0.818 77 S HN 0.420 nan 8.310 nan 0.000 0.472 78 Y N 0.992 121.236 120.300 -0.094 0.000 2.097 78 Y HA -0.212 4.340 4.550 0.003 0.000 0.282 78 Y C 1.862 177.633 175.900 -0.215 0.000 1.152 78 Y CA 1.379 59.335 58.100 -0.240 0.000 1.136 78 Y CB -0.627 37.562 38.460 -0.452 0.000 0.975 78 Y HN 0.285 nan 8.280 nan 0.000 0.498 79 W N 0.684 121.975 121.300 -0.016 0.000 2.381 79 W HA -0.115 4.545 4.660 0.000 0.000 0.301 79 W C 2.427 178.893 176.519 -0.089 0.000 1.205 79 W CA 1.209 58.505 57.345 -0.081 0.000 1.285 79 W CB -0.211 29.290 29.460 0.068 0.000 1.133 79 W HN -0.102 nan 8.180 nan 0.000 0.521 80 K N 0.120 120.626 120.400 0.176 0.000 2.147 80 K HA -0.129 4.192 4.320 0.002 0.000 0.205 80 K C 2.158 178.775 176.600 0.027 0.000 1.049 80 K CA 1.341 57.685 56.287 0.096 0.000 0.936 80 K CB -0.432 32.116 32.500 0.080 0.000 0.722 80 K HN 0.115 nan 8.250 nan 0.000 0.446 81 A N 0.738 123.537 122.820 -0.035 0.000 2.066 81 A HA -0.032 4.289 4.320 0.002 0.000 0.218 81 A C 1.775 179.311 177.584 -0.081 0.000 1.157 81 A CA 0.924 52.921 52.037 -0.066 0.000 0.670 81 A CB -0.237 18.702 19.000 -0.102 0.000 0.804 81 A HN 0.170 nan 8.150 nan 0.000 0.453 82 L N -1.305 119.862 121.223 -0.094 0.000 2.592 82 L HA 0.209 4.550 4.340 0.002 0.000 0.227 82 L C 1.495 178.384 176.870 0.033 0.000 1.127 82 L CA 0.478 55.288 54.840 -0.050 0.000 0.884 82 L CB -0.101 41.921 42.059 -0.061 0.000 1.065 82 L HN 0.539 nan 8.230 nan 0.000 0.457 83 G N 1.486 110.312 108.800 0.043 0.000 2.198 83 G HA2 -0.274 3.687 3.960 0.002 0.000 0.257 83 G HA3 -0.274 3.687 3.960 0.002 0.000 0.257 83 G C -0.028 174.916 174.900 0.073 0.000 1.042 83 G CA -0.027 45.104 45.100 0.050 0.000 0.791 83 G HN 0.320 nan 8.290 nan 0.000 0.502 84 I N 0.531 121.173 120.570 0.120 0.000 2.433 84 I HA 0.419 4.590 4.170 0.002 0.000 0.292 84 I C 0.619 176.798 176.117 0.103 0.000 1.001 84 I CA -0.820 60.545 61.300 0.108 0.000 1.119 84 I CB 2.073 40.160 38.000 0.146 0.000 1.289 84 I HN 0.119 nan 8.210 nan 0.000 0.438 85 S N 7.960 123.697 115.700 0.062 0.000 2.455 85 S HA 0.336 4.807 4.470 0.002 0.000 0.278 85 S C -2.144 172.473 174.600 0.029 0.000 1.216 85 S CA -1.006 57.235 58.200 0.069 0.000 1.055 85 S CB 0.150 63.406 63.200 0.093 0.000 0.939 85 S HN 0.379 nan 8.310 nan 0.000 0.494 86 P HA 0.294 nan 4.420 nan 0.000 0.287 86 P C 0.104 177.238 177.300 -0.278 0.000 1.279 86 P CA -0.705 62.321 63.100 -0.122 0.000 0.867 86 P CB 1.001 32.782 31.700 0.136 0.000 1.127 87 F N 1.112 120.643 119.950 -0.697 0.000 2.274 87 F HA 0.138 4.665 4.527 0.001 0.000 0.288 87 F C 0.820 176.335 175.800 -0.476 0.000 1.069 87 F CA 0.712 58.203 58.000 -0.848 0.000 1.343 87 F CB -0.492 37.689 39.000 -1.364 0.000 1.089 87 F HN 0.297 nan 8.300 nan 0.000 0.517 88 H N 0.679 119.674 119.070 -0.126 0.000 2.562 88 H HA 0.160 4.717 4.556 0.001 0.000 0.352 88 H C 1.153 176.384 175.328 -0.161 0.000 1.125 88 H CA -0.093 55.866 56.048 -0.149 0.000 1.379 88 H CB 0.736 30.570 29.762 0.119 0.000 1.464 88 H HN 0.069 nan 8.280 nan 0.000 0.563 89 E N 1.491 121.604 120.200 -0.144 0.000 2.107 89 E HA -0.065 4.286 4.350 0.002 0.000 0.191 89 E C 0.378 176.941 176.600 -0.061 0.000 0.982 89 E CA 1.129 57.432 56.400 -0.162 0.000 0.809 89 E CB 0.184 29.706 29.700 -0.297 0.000 0.756 89 E HN 0.789 nan 8.360 nan 0.000 0.459 90 H N -3.445 115.645 119.070 0.034 0.000 2.904 90 H HA 0.609 5.166 4.556 0.001 0.000 0.290 90 H C -1.474 173.755 175.328 -0.165 0.000 1.437 90 H CA -0.823 55.202 56.048 -0.039 0.000 1.147 90 H CB 0.855 30.590 29.762 -0.044 0.000 1.824 90 H HN -0.062 nan 8.280 nan 0.000 0.505 91 A N 0.261 123.028 122.820 -0.089 0.000 2.287 91 A HA 0.639 4.960 4.320 0.002 0.000 0.317 91 A C -0.259 177.256 177.584 -0.115 0.000 1.220 91 A CA 0.084 51.812 52.037 -0.516 0.000 0.835 91 A CB 0.783 19.154 19.000 -1.048 0.000 1.180 91 A HN 0.919 nan 8.150 nan 0.000 0.500 92 E N 1.298 121.526 120.200 0.046 0.000 2.176 92 E HA 0.592 4.943 4.350 0.002 0.000 0.267 92 E C -1.286 175.382 176.600 0.114 0.000 0.893 92 E CA -0.724 55.714 56.400 0.062 0.000 0.761 92 E CB 1.675 31.418 29.700 0.072 0.000 1.133 92 E HN 0.968 nan 8.360 nan 0.000 0.409 93 V N 2.636 122.618 119.914 0.113 0.000 2.350 93 V HA 0.493 4.614 4.120 0.002 0.000 0.285 93 V C -0.273 175.982 176.094 0.269 0.000 1.014 93 V CA -0.849 61.574 62.300 0.205 0.000 0.831 93 V CB 1.209 33.157 31.823 0.208 0.000 1.000 93 V HN 0.691 nan 8.190 nan 0.000 0.433 94 V N 6.813 126.880 119.914 0.255 0.000 2.417 94 V HA 0.732 4.853 4.120 0.002 0.000 0.291 94 V C -0.407 175.899 176.094 0.354 0.000 1.024 94 V CA -0.449 61.983 62.300 0.220 0.000 0.861 94 V CB 1.117 33.040 31.823 0.167 0.000 0.985 94 V HN 0.827 nan 8.190 nan 0.000 0.436 95 F N 1.265 121.325 119.950 0.183 0.000 2.686 95 F HA 0.762 5.289 4.527 0.001 0.000 0.311 95 F C -0.541 175.365 175.800 0.175 0.000 1.128 95 F CA -0.899 57.201 58.000 0.168 0.000 0.946 95 F CB 1.522 40.619 39.000 0.163 0.000 1.336 95 F HN 0.209 nan 8.300 nan 0.000 0.457 96 T N 2.060 116.764 114.554 0.251 0.000 2.767 96 T HA 0.705 5.056 4.350 0.002 0.000 0.284 96 T C -0.203 174.650 174.700 0.255 0.000 0.973 96 T CA -0.269 61.908 62.100 0.129 0.000 0.996 96 T CB 1.114 70.045 68.868 0.106 0.000 0.927 96 T HN 0.904 nan 8.240 nan 0.000 0.456 97 A N 4.442 127.315 122.820 0.089 0.000 2.309 97 A HA 0.615 4.936 4.320 0.002 0.000 0.290 97 A C -0.006 177.608 177.584 0.049 0.000 1.206 97 A CA -0.692 51.340 52.037 -0.009 0.000 0.850 97 A CB -0.069 18.550 19.000 -0.635 0.000 1.118 97 A HN 0.876 nan 8.150 nan 0.000 0.523 98 N N 1.567 120.387 118.700 0.200 0.000 2.314 98 N HA 0.362 5.103 4.740 0.002 0.000 0.304 98 N C -0.378 175.210 175.510 0.130 0.000 1.073 98 N CA -0.738 52.385 53.050 0.123 0.000 0.822 98 N CB 1.801 40.358 38.487 0.117 0.000 1.280 98 N HN 0.533 nan 8.380 nan 0.000 0.489 99 D N -0.038 120.405 120.400 0.073 0.000 2.317 99 D HA -0.032 4.609 4.640 0.002 0.000 0.211 99 D C 1.025 177.360 176.300 0.059 0.000 0.966 99 D CA 0.818 54.860 54.000 0.070 0.000 0.876 99 D CB 0.167 40.994 40.800 0.045 0.000 0.927 99 D HN 0.412 nan 8.370 nan 0.000 0.519 100 S N 0.456 116.187 115.700 0.052 0.000 2.354 100 S HA -0.071 4.400 4.470 0.002 0.000 0.219 100 S C 1.523 176.142 174.600 0.031 0.000 1.035 100 S CA 1.171 59.394 58.200 0.038 0.000 1.037 100 S CB -0.666 62.556 63.200 0.037 0.000 0.956 100 S HN 0.350 nan 8.310 nan 0.000 0.428 101 G N 2.335 111.156 108.800 0.035 0.000 2.529 101 G HA2 0.379 4.339 3.960 0.002 0.000 0.277 101 G HA3 0.379 4.339 3.960 0.002 0.000 0.277 101 G C -2.516 172.372 174.900 -0.020 0.000 1.383 101 G CA -0.975 44.126 45.100 0.001 0.000 1.050 101 G HN 0.205 nan 8.290 nan 0.000 0.526 102 P HA 0.235 nan 4.420 nan 0.000 0.271 102 P C 1.154 178.401 177.300 -0.088 0.000 1.233 102 P CA 0.704 63.750 63.100 -0.090 0.000 0.795 102 P CB 0.307 31.926 31.700 -0.134 0.000 0.936 103 R N 0.404 120.882 120.500 -0.037 0.000 2.052 103 R HA 0.180 4.521 4.340 0.002 0.000 0.224 103 R C 1.581 177.936 176.300 0.091 0.000 1.149 103 R CA 1.851 57.981 56.100 0.050 0.000 0.962 103 R CB -1.732 28.601 30.300 0.055 0.000 0.856 103 R HN 0.623 nan 8.270 nan 0.000 0.433 104 R N 0.429 120.936 120.500 0.011 0.000 2.390 104 R HA 0.599 4.940 4.340 0.002 0.000 0.291 104 R C -1.093 175.186 176.300 -0.035 0.000 1.070 104 R CA -0.459 55.672 56.100 0.052 0.000 1.014 104 R CB -0.433 29.877 30.300 0.016 0.000 1.007 104 R HN 0.605 nan 8.270 nan 0.000 0.466 105 Y N 0.737 121.042 120.300 0.010 0.000 2.334 105 Y HA 0.410 4.961 4.550 0.001 0.000 0.336 105 Y C 0.272 176.126 175.900 -0.078 0.000 0.960 105 Y CA -0.395 57.682 58.100 -0.038 0.000 1.164 105 Y CB 2.513 40.967 38.460 -0.010 0.000 1.155 105 Y HN 0.646 nan 8.280 nan 0.000 0.478 106 T N 5.539 120.110 114.554 0.028 0.000 2.791 106 T HA 0.460 4.811 4.350 0.002 0.000 0.288 106 T C -0.469 174.211 174.700 -0.033 0.000 0.999 106 T CA -0.521 61.579 62.100 -0.000 0.000 0.952 106 T CB 0.367 69.231 68.868 -0.006 0.000 0.938 106 T HN 0.247 nan 8.240 nan 0.000 0.444 107 I N 3.581 124.125 120.570 -0.043 0.000 2.307 107 I HA 0.516 4.687 4.170 0.002 0.000 0.289 107 I C 0.504 176.599 176.117 -0.036 0.000 1.021 107 I CA -0.902 60.364 61.300 -0.056 0.000 1.224 107 I CB 0.369 38.336 38.000 -0.055 0.000 1.376 107 I HN 0.635 nan 8.210 nan 0.000 0.470 108 A N 5.733 128.539 122.820 -0.023 0.000 2.324 108 A HA 0.915 5.236 4.320 0.002 0.000 0.330 108 A C -0.264 177.324 177.584 0.006 0.000 1.165 108 A CA -0.470 51.558 52.037 -0.016 0.000 0.813 108 A CB 1.293 20.287 19.000 -0.010 0.000 1.197 108 A HN 0.796 nan 8.150 nan 0.000 0.484 109 A N 1.517 124.336 122.820 -0.002 0.000 2.422 109 A HA 0.663 4.984 4.320 0.002 0.000 0.302 109 A C -1.363 176.241 177.584 0.033 0.000 1.041 109 A CA -0.426 51.631 52.037 0.033 0.000 0.708 109 A CB 1.228 20.223 19.000 -0.008 0.000 1.257 109 A HN 1.534 nan 8.150 nan 0.000 0.414 110 L N 3.273 124.553 121.223 0.094 0.000 2.298 110 L HA 0.675 5.016 4.340 0.002 0.000 0.284 110 L C -1.162 175.819 176.870 0.185 0.000 1.013 110 L CA -0.267 54.636 54.840 0.105 0.000 0.824 110 L CB 0.816 42.935 42.059 0.100 0.000 1.221 110 L HN 0.613 nan 8.230 nan 0.000 0.418 111 L N 4.129 125.473 121.223 0.201 0.000 2.322 111 L HA 0.724 5.065 4.340 0.002 0.000 0.279 111 L C 0.060 177.283 176.870 0.589 0.000 1.036 111 L CA -0.414 54.660 54.840 0.390 0.000 0.807 111 L CB 1.660 43.906 42.059 0.313 0.000 1.226 111 L HN 0.610 nan 8.230 nan 0.000 0.433 112 S N 1.310 117.351 115.700 0.569 0.000 2.564 112 S HA 0.411 4.882 4.470 0.002 0.000 0.274 112 S C -2.096 172.499 174.600 -0.009 0.000 1.124 112 S CA -0.852 57.513 58.200 0.275 0.000 0.869 112 S CB 2.483 65.784 63.200 0.167 0.000 1.105 112 S HN 0.351 nan 8.310 nan 0.000 0.472 113 P HA -0.067 nan 4.420 nan 0.000 0.216 113 P C -0.034 177.236 177.300 -0.051 0.000 1.150 113 P CA 1.410 64.123 63.100 -0.645 0.000 0.843 113 P CB 0.074 31.476 31.700 -0.498 0.000 0.787 114 Y N -1.886 118.365 120.300 -0.082 0.000 2.696 114 Y HA 0.512 5.062 4.550 0.001 0.000 0.260 114 Y C 0.496 176.447 175.900 0.085 0.000 1.165 114 Y CA -0.234 57.841 58.100 -0.040 0.000 1.189 114 Y CB 0.485 38.831 38.460 -0.189 0.000 1.180 114 Y HN -0.193 nan 8.280 nan 0.000 0.538 115 S N 0.305 116.229 115.700 0.373 0.000 2.543 115 S HA 0.641 5.112 4.470 0.002 0.000 0.274 115 S C -2.007 172.809 174.600 0.360 0.000 1.149 115 S CA -0.518 57.876 58.200 0.324 0.000 0.866 115 S CB 0.785 64.077 63.200 0.153 0.000 1.111 115 S HN 0.211 nan 8.310 nan 0.000 0.457 116 Y N 0.365 120.740 120.300 0.124 0.000 2.552 116 Y HA 0.798 5.349 4.550 0.002 0.000 0.337 116 Y C -0.866 175.057 175.900 0.039 0.000 1.094 116 Y CA -0.643 57.502 58.100 0.075 0.000 1.028 116 Y CB 0.976 39.449 38.460 0.020 0.000 1.321 116 Y HN 0.723 nan 8.280 nan 0.000 0.456 117 S N 1.617 117.429 115.700 0.187 0.000 2.568 117 S HA 0.842 5.313 4.470 0.002 0.000 0.293 117 S C -1.124 173.585 174.600 0.182 0.000 1.089 117 S CA -0.476 57.772 58.200 0.079 0.000 0.945 117 S CB 2.059 65.286 63.200 0.045 0.000 1.077 117 S HN 1.139 nan 8.310 nan 0.000 0.485 118 T N 1.215 115.852 114.554 0.137 0.000 2.912 118 T HA 0.738 5.089 4.350 0.002 0.000 0.299 118 T C -1.313 173.426 174.700 0.065 0.000 1.052 118 T CA -0.231 61.944 62.100 0.125 0.000 0.996 118 T CB 1.660 70.635 68.868 0.178 0.000 1.070 118 T HN 0.835 nan 8.240 nan 0.000 0.465 119 T N 2.646 117.222 114.554 0.036 0.000 2.909 119 T HA 0.767 5.118 4.350 0.002 0.000 0.299 119 T C -0.897 173.794 174.700 -0.014 0.000 1.073 119 T CA -0.693 61.414 62.100 0.012 0.000 0.999 119 T CB 1.644 70.517 68.868 0.008 0.000 1.098 119 T HN 0.866 nan 8.240 nan 0.000 0.477 120 A N 1.953 124.754 122.820 -0.031 0.000 2.288 120 A HA 0.735 5.056 4.320 0.002 0.000 0.320 120 A C -0.542 177.004 177.584 -0.065 0.000 1.217 120 A CA -0.632 51.365 52.037 -0.066 0.000 0.840 120 A CB 0.624 19.568 19.000 -0.092 0.000 1.179 120 A HN 0.685 nan 8.150 nan 0.000 0.504 121 V N 3.857 123.728 119.914 -0.072 0.000 2.313 121 V HA 0.315 4.436 4.120 0.002 0.000 0.278 121 V C -0.372 175.646 176.094 -0.126 0.000 1.017 121 V CA -0.472 61.783 62.300 -0.076 0.000 0.823 121 V CB 1.126 32.919 31.823 -0.049 0.000 1.010 121 V HN 0.594 nan 8.190 nan 0.000 0.443 122 V N 5.102 124.911 119.914 -0.175 0.000 2.311 122 V HA 0.603 4.723 4.120 0.002 0.000 0.275 122 V C 0.527 176.505 176.094 -0.193 0.000 1.022 122 V CA -0.133 61.988 62.300 -0.298 0.000 0.830 122 V CB 1.281 32.859 31.823 -0.408 0.000 1.012 122 V HN 1.006 nan 8.190 nan 0.000 0.452 123 T N 1.602 116.061 114.554 -0.158 0.000 2.858 123 T HA 0.621 4.972 4.350 0.002 0.000 0.285 123 T C -0.450 174.204 174.700 -0.077 0.000 1.052 123 T CA -0.908 61.135 62.100 -0.096 0.000 1.009 123 T CB 2.378 71.209 68.868 -0.063 0.000 1.241 123 T HN 0.374 nan 8.240 nan 0.000 0.542 124 N N 0.000 118.671 118.700 -0.048 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.033 53.050 -0.028 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