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 3grb_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 175.006 174.990 0.027 0.000 1.270 10 C CA 0.000 59.040 59.018 0.037 0.000 1.963 10 C CB 0.000 27.758 27.740 0.031 0.000 2.134 11 P HA 0.006 nan 4.420 nan 0.000 0.218 11 P C -0.087 177.190 177.300 -0.038 0.000 1.149 11 P CA 0.841 63.991 63.100 0.083 0.000 0.817 11 P CB 0.306 32.081 31.700 0.124 0.000 0.785 12 L N -1.150 119.948 121.223 -0.209 0.000 2.476 12 L HA 0.577 4.948 4.340 0.053 0.000 0.269 12 L C -1.184 175.570 176.870 -0.193 0.000 0.965 12 L CA -0.698 53.980 54.840 -0.271 0.000 0.845 12 L CB 1.747 43.462 42.059 -0.573 0.000 1.259 12 L HN -0.234 nan 8.230 nan 0.000 0.403 13 M N 5.273 124.771 119.600 -0.169 0.000 2.464 13 M HA 0.665 5.177 4.480 0.053 0.000 0.308 13 M C -1.873 174.308 176.300 -0.198 0.000 1.127 13 M CA -0.629 54.530 55.300 -0.235 0.000 0.913 13 M CB 2.231 34.646 32.600 -0.308 0.000 1.689 13 M HN 0.399 nan 8.290 nan 0.000 0.445 14 V N 4.170 123.958 119.914 -0.209 0.000 2.540 14 V HA 0.540 4.692 4.120 0.053 0.000 0.302 14 V C -0.648 175.354 176.094 -0.153 0.000 1.035 14 V CA -0.834 61.376 62.300 -0.150 0.000 0.873 14 V CB 2.032 33.783 31.823 -0.120 0.000 0.992 14 V HN 0.842 nan 8.190 nan 0.000 0.428 15 K N 3.625 123.957 120.400 -0.113 0.000 2.426 15 K HA 0.766 5.118 4.320 0.053 0.000 0.254 15 K C -1.747 174.812 176.600 -0.069 0.000 0.936 15 K CA -0.467 55.767 56.287 -0.088 0.000 0.801 15 K CB 2.045 34.504 32.500 -0.068 0.000 1.139 15 K HN 0.493 nan 8.250 nan 0.000 0.424 16 V N 5.935 125.805 119.914 -0.074 0.000 2.448 16 V HA 0.443 4.595 4.120 0.053 0.000 0.295 16 V C -0.461 175.599 176.094 -0.056 0.000 1.025 16 V CA -0.878 61.373 62.300 -0.083 0.000 0.859 16 V CB 1.303 33.039 31.823 -0.144 0.000 0.988 16 V HN 0.684 nan 8.190 nan 0.000 0.431 17 L N 3.182 124.394 121.223 -0.018 0.000 2.329 17 L HA 0.582 4.954 4.340 0.053 0.000 0.279 17 L C -0.349 176.564 176.870 0.071 0.000 1.014 17 L CA -0.638 54.218 54.840 0.026 0.000 0.814 17 L CB 1.992 44.079 42.059 0.048 0.000 1.257 17 L HN 0.538 nan 8.230 nan 0.000 0.424 18 D N 1.965 122.440 120.400 0.126 0.000 2.352 18 D HA 0.253 4.925 4.640 0.053 0.000 0.245 18 D C 0.614 177.071 176.300 0.262 0.000 1.224 18 D CA -0.122 54.047 54.000 0.282 0.000 0.879 18 D CB 1.942 42.959 40.800 0.362 0.000 1.057 18 D HN 0.625 nan 8.370 nan 0.000 0.491 19 A N 3.405 126.389 122.820 0.272 0.000 2.169 19 A HA 0.014 4.365 4.320 0.053 0.000 0.212 19 A C 1.975 179.648 177.584 0.148 0.000 1.153 19 A CA 0.417 52.556 52.037 0.171 0.000 0.756 19 A CB 0.109 19.189 19.000 0.134 0.000 0.813 19 A HN 0.494 nan 8.150 nan 0.000 0.471 20 V N -0.403 119.635 119.914 0.206 0.000 2.446 20 V HA -0.106 4.046 4.120 0.053 0.000 0.244 20 V C 2.329 178.510 176.094 0.145 0.000 1.039 20 V CA 1.826 64.210 62.300 0.141 0.000 1.045 20 V CB -0.635 31.274 31.823 0.143 0.000 0.681 20 V HN 0.513 nan 8.190 nan 0.000 0.459 21 R N -0.037 120.579 120.500 0.194 0.000 2.308 21 R HA 0.320 4.692 4.340 0.053 0.000 0.202 21 R C 1.331 177.696 176.300 0.108 0.000 0.898 21 R CA 0.621 56.803 56.100 0.137 0.000 1.046 21 R CB 0.506 30.892 30.300 0.143 0.000 1.026 21 R HN 0.548 nan 8.270 nan 0.000 0.512 22 G N 1.712 110.583 108.800 0.118 0.000 2.289 22 G HA2 -0.243 3.749 3.960 0.053 0.000 0.280 22 G HA3 -0.243 3.749 3.960 0.053 0.000 0.280 22 G C -0.361 174.587 174.900 0.080 0.000 1.089 22 G CA 0.379 45.532 45.100 0.088 0.000 0.939 22 G HN 0.300 nan 8.290 nan 0.000 0.499 23 S N 0.131 115.889 115.700 0.097 0.000 2.685 23 S HA 0.832 5.334 4.470 0.053 0.000 0.282 23 S C -2.744 171.903 174.600 0.080 0.000 1.159 23 S CA -1.176 57.072 58.200 0.081 0.000 0.833 23 S CB 3.002 66.254 63.200 0.087 0.000 1.151 23 S HN 0.298 nan 8.310 nan 0.000 0.485 24 P HA 0.296 nan 4.420 nan 0.000 0.271 24 P C -1.267 176.067 177.300 0.056 0.000 1.218 24 P CA -0.182 62.942 63.100 0.041 0.000 0.780 24 P CB 0.338 32.054 31.700 0.027 0.000 0.901 25 A N 4.487 127.308 122.820 0.002 0.000 2.310 25 A HA 0.431 4.783 4.320 0.053 0.000 0.300 25 A C 0.322 177.887 177.584 -0.031 0.000 1.269 25 A CA -0.522 51.487 52.037 -0.047 0.000 0.909 25 A CB -0.667 18.113 19.000 -0.365 0.000 1.144 25 A HN 0.478 nan 8.150 nan 0.000 0.540 26 I N 2.292 122.897 120.570 0.059 0.000 2.412 26 I HA 0.237 4.439 4.170 0.053 0.000 0.296 26 I C 0.333 176.463 176.117 0.022 0.000 0.987 26 I CA -0.630 60.687 61.300 0.027 0.000 1.180 26 I CB 1.198 39.219 38.000 0.034 0.000 1.340 26 I HN 0.761 nan 8.210 nan 0.000 0.455 27 N N 2.697 121.390 118.700 -0.011 0.000 2.735 27 N HA -0.138 4.634 4.740 0.053 0.000 0.248 27 N C -0.858 174.633 175.510 -0.031 0.000 1.083 27 N CA 0.347 53.385 53.050 -0.019 0.000 0.703 27 N CB -0.654 37.828 38.487 -0.007 0.000 1.005 27 N HN 0.226 nan 8.380 nan 0.000 0.550 28 V N 0.680 120.553 119.914 -0.068 0.000 2.439 28 V HA 0.577 4.729 4.120 0.053 0.000 0.282 28 V C 0.870 176.891 176.094 -0.121 0.000 1.039 28 V CA -0.733 61.503 62.300 -0.107 0.000 0.913 28 V CB 1.687 33.381 31.823 -0.215 0.000 0.983 28 V HN 0.345 nan 8.190 nan 0.000 0.460 29 A N 5.122 127.877 122.820 -0.108 0.000 2.450 29 A HA 0.587 4.939 4.320 0.053 0.000 0.255 29 A C -0.388 177.061 177.584 -0.225 0.000 1.096 29 A CA -0.131 51.803 52.037 -0.171 0.000 0.778 29 A CB 0.320 19.267 19.000 -0.089 0.000 1.031 29 A HN 0.717 nan 8.150 nan 0.000 0.494 30 V N 5.192 124.897 119.914 -0.350 0.000 2.443 30 V HA 0.327 4.478 4.120 0.053 0.000 0.293 30 V C -0.612 175.203 176.094 -0.466 0.000 1.021 30 V CA -0.604 61.523 62.300 -0.288 0.000 0.848 30 V CB 1.300 33.008 31.823 -0.191 0.000 0.998 30 V HN 0.933 nan 8.190 nan 0.000 0.424 31 H N 3.360 122.360 119.070 -0.117 0.000 2.476 31 H HA 0.627 5.233 4.556 0.084 0.000 0.328 31 H C -0.793 174.348 175.328 -0.312 0.000 1.073 31 H CA -0.455 55.445 56.048 -0.248 0.000 1.229 31 H CB 2.407 32.021 29.762 -0.246 0.000 1.432 31 H HN 0.397 nan 8.280 nan 0.000 0.477 32 V N 4.673 124.413 119.914 -0.291 0.000 2.581 32 V HA 0.369 4.521 4.120 0.053 0.000 0.303 32 V C -0.460 175.448 176.094 -0.310 0.000 1.041 32 V CA -0.604 61.622 62.300 -0.124 0.000 0.907 32 V CB 1.158 33.047 31.823 0.110 0.000 0.994 32 V HN 0.486 nan 8.190 nan 0.000 0.442 33 F N 2.349 122.365 119.950 0.111 0.000 2.593 33 F HA 0.737 5.283 4.527 0.032 0.000 0.320 33 F C 0.091 175.970 175.800 0.133 0.000 1.060 33 F CA -0.840 57.255 58.000 0.158 0.000 0.940 33 F CB 1.975 41.005 39.000 0.051 0.000 1.268 33 F HN 0.303 nan 8.300 nan 0.000 0.475 34 R N 1.504 122.198 120.500 0.324 0.000 2.621 34 R HA 0.452 4.824 4.340 0.053 0.000 0.292 34 R C -1.138 175.186 176.300 0.040 0.000 0.969 34 R CA -1.084 54.937 56.100 -0.132 0.000 0.887 34 R CB 1.598 31.579 30.300 -0.533 0.000 1.180 34 R HN 0.528 nan 8.270 nan 0.000 0.450 35 K N 2.629 122.914 120.400 -0.192 0.000 2.419 35 K HA 0.172 4.524 4.320 0.053 0.000 0.282 35 K C -0.688 175.740 176.600 -0.287 0.000 1.056 35 K CA 0.299 56.303 56.287 -0.471 0.000 1.035 35 K CB 0.823 32.925 32.500 -0.664 0.000 0.921 35 K HN 0.628 nan 8.250 nan 0.000 0.472 36 A N 3.611 126.299 122.820 -0.220 0.000 2.239 36 A HA 0.594 4.946 4.320 0.053 0.000 0.303 36 A C 1.208 178.708 177.584 -0.141 0.000 1.114 36 A CA 0.172 52.133 52.037 -0.126 0.000 0.871 36 A CB 0.277 19.244 19.000 -0.054 0.000 1.201 36 A HN 0.833 nan 8.150 nan 0.000 0.506 37 A N -0.083 122.682 122.820 -0.091 0.000 1.948 37 A HA -0.154 4.198 4.320 0.053 0.000 0.220 37 A C 1.219 178.748 177.584 -0.091 0.000 1.177 37 A CA 2.211 54.199 52.037 -0.082 0.000 0.636 37 A CB -0.713 18.256 19.000 -0.051 0.000 0.815 37 A HN 0.859 nan 8.150 nan 0.000 0.449 38 D N -2.464 117.882 120.400 -0.090 0.000 2.336 38 D HA 0.175 4.847 4.640 0.053 0.000 0.228 38 D C -0.060 176.164 176.300 -0.128 0.000 1.120 38 D CA 0.472 54.419 54.000 -0.089 0.000 0.839 38 D CB -0.202 40.560 40.800 -0.062 0.000 0.932 38 D HN 0.278 nan 8.370 nan 0.000 0.509 39 D N -0.773 119.517 120.400 -0.182 0.000 2.978 39 D HA -0.174 4.498 4.640 0.053 0.000 0.205 39 D C -0.014 176.072 176.300 -0.357 0.000 1.093 39 D CA 1.639 55.477 54.000 -0.269 0.000 1.006 39 D CB -1.484 39.188 40.800 -0.213 0.000 1.116 39 D HN 0.590 nan 8.370 nan 0.000 0.419 40 T N -3.381 111.015 114.554 -0.264 0.000 2.847 40 T HA 0.481 4.863 4.350 0.053 0.000 0.279 40 T C 0.194 174.734 174.700 -0.268 0.000 0.984 40 T CA -0.608 61.347 62.100 -0.243 0.000 0.988 40 T CB 0.853 69.672 68.868 -0.081 0.000 1.040 40 T HN 0.206 nan 8.240 nan 0.000 0.528 41 W N 1.158 122.405 121.300 -0.089 0.000 2.358 41 W HA 0.391 5.087 4.660 0.060 0.000 0.307 41 W C 0.670 177.248 176.519 0.099 0.000 1.203 41 W CA -0.677 56.628 57.345 -0.066 0.000 1.279 41 W CB 0.537 29.817 29.460 -0.300 0.000 1.264 41 W HN 0.764 nan 8.180 nan 0.000 0.474 42 E N 5.633 126.077 120.200 0.407 0.000 2.227 42 E HA 0.266 4.648 4.350 0.053 0.000 0.282 42 E C -2.177 174.703 176.600 0.467 0.000 1.015 42 E CA -2.425 54.182 56.400 0.345 0.000 0.823 42 E CB 1.092 30.912 29.700 0.201 0.000 1.081 42 E HN 0.013 nan 8.360 nan 0.000 0.396 43 P HA -0.075 nan 4.420 nan 0.000 0.260 43 P C -1.007 176.360 177.300 0.113 0.000 1.172 43 P CA 0.530 63.677 63.100 0.077 0.000 0.760 43 P CB 0.233 31.962 31.700 0.049 0.000 0.773 44 F N 3.909 123.787 119.950 -0.119 0.000 2.549 44 F HA 0.573 5.129 4.527 0.048 0.000 0.275 44 F C 0.179 175.953 175.800 -0.043 0.000 0.990 44 F CA 0.555 58.554 58.000 -0.003 0.000 1.274 44 F CB 0.383 39.457 39.000 0.123 0.000 1.064 44 F HN 0.351 nan 8.300 nan 0.000 0.715 45 A N -0.262 122.492 122.820 -0.110 0.000 2.608 45 A HA 0.664 5.016 4.320 0.053 0.000 0.292 45 A C -1.143 176.350 177.584 -0.151 0.000 1.066 45 A CA 0.076 52.001 52.037 -0.187 0.000 0.676 45 A CB 0.748 19.647 19.000 -0.167 0.000 1.277 45 A HN 0.494 nan 8.150 nan 0.000 0.413 46 S N -0.454 115.152 115.700 -0.156 0.000 2.570 46 S HA 0.976 5.478 4.470 0.053 0.000 0.270 46 S C -0.234 174.257 174.600 -0.181 0.000 1.149 46 S CA -0.015 58.068 58.200 -0.195 0.000 0.837 46 S CB 1.342 64.453 63.200 -0.150 0.000 1.124 46 S HN 2.656 nan 8.310 nan 0.000 0.465 47 G N 0.584 109.247 108.800 -0.229 0.000 2.430 47 G HA2 0.555 4.547 3.960 0.053 0.000 0.300 47 G HA3 0.555 4.547 3.960 0.053 0.000 0.300 47 G C -2.291 172.501 174.900 -0.181 0.000 1.330 47 G CA -0.862 44.138 45.100 -0.165 0.000 0.813 47 G HN 0.715 nan 8.290 nan 0.000 0.487 48 K N 0.258 120.585 120.400 -0.122 0.000 2.375 48 K HA 0.613 4.965 4.320 0.053 0.000 0.249 48 K C 0.071 176.622 176.600 -0.082 0.000 0.942 48 K CA -0.594 55.628 56.287 -0.108 0.000 0.806 48 K CB 2.062 34.514 32.500 -0.079 0.000 1.227 48 K HN 0.818 nan 8.250 nan 0.000 0.430 49 T N -0.825 113.679 114.554 -0.083 0.000 2.926 49 T HA 0.078 4.460 4.350 0.053 0.000 0.307 49 T C 0.834 175.515 174.700 -0.032 0.000 1.059 49 T CA -0.646 61.417 62.100 -0.063 0.000 1.122 49 T CB 0.900 69.721 68.868 -0.078 0.000 0.972 49 T HN 0.575 nan 8.240 nan 0.000 0.545 50 S N 1.627 117.322 115.700 -0.008 0.000 2.640 50 S HA 0.168 4.670 4.470 0.053 0.000 0.262 50 S C 1.233 175.836 174.600 0.004 0.000 1.232 50 S CA -0.780 57.424 58.200 0.006 0.000 0.988 50 S CB 0.288 63.507 63.200 0.032 0.000 1.034 50 S HN 0.756 nan 8.310 nan 0.000 0.569 51 E N 0.752 120.956 120.200 0.006 0.000 2.219 51 E HA -0.129 4.253 4.350 0.053 0.000 0.198 51 E C 1.941 178.549 176.600 0.014 0.000 0.998 51 E CA 1.581 57.986 56.400 0.008 0.000 0.818 51 E CB -0.441 29.261 29.700 0.005 0.000 0.741 51 E HN 0.788 nan 8.360 nan 0.000 0.477 52 S N -0.975 114.736 115.700 0.018 0.000 2.575 52 S HA 0.249 4.751 4.470 0.053 0.000 0.215 52 S C 1.473 176.083 174.600 0.018 0.000 0.966 52 S CA 0.467 58.681 58.200 0.023 0.000 0.911 52 S CB 0.454 63.675 63.200 0.035 0.000 0.780 52 S HN 0.296 nan 8.310 nan 0.000 0.514 53 G N 0.660 109.463 108.800 0.005 0.000 2.153 53 G HA2 -0.240 3.752 3.960 0.053 0.000 0.252 53 G HA3 -0.240 3.752 3.960 0.053 0.000 0.252 53 G C -0.306 174.573 174.900 -0.034 0.000 0.994 53 G CA 0.301 45.389 45.100 -0.020 0.000 0.698 53 G HN 0.631 nan 8.290 nan 0.000 0.521 54 E N -0.679 119.516 120.200 -0.007 0.000 2.202 54 E HA 0.676 5.057 4.350 0.053 0.000 0.272 54 E C -0.479 176.101 176.600 -0.035 0.000 0.951 54 E CA -0.836 55.543 56.400 -0.035 0.000 0.813 54 E CB 2.207 31.941 29.700 0.056 0.000 1.151 54 E HN 0.137 nan 8.360 nan 0.000 0.398 55 L N 4.069 125.199 121.223 -0.156 0.000 2.377 55 L HA 0.345 4.717 4.340 0.053 0.000 0.270 55 L C -0.923 175.816 176.870 -0.219 0.000 0.991 55 L CA -0.429 54.340 54.840 -0.118 0.000 0.851 55 L CB 0.638 42.623 42.059 -0.124 0.000 1.218 55 L HN 0.619 nan 8.230 nan 0.000 0.420 56 H N 2.585 121.616 119.070 -0.064 0.000 2.595 56 H HA 0.351 4.940 4.556 0.054 0.000 0.346 56 H C 0.766 176.053 175.328 -0.068 0.000 1.181 56 H CA 0.365 56.376 56.048 -0.061 0.000 1.242 56 H CB 2.128 31.862 29.762 -0.047 0.000 1.652 56 H HN 0.800 nan 8.280 nan 0.000 0.548 57 G N 0.963 109.797 108.800 0.056 0.000 2.143 57 G HA2 -0.266 3.726 3.960 0.053 0.000 0.248 57 G HA3 -0.266 3.726 3.960 0.053 0.000 0.248 57 G C 1.073 175.942 174.900 -0.051 0.000 0.991 57 G CA 0.542 45.644 45.100 0.002 0.000 0.689 57 G HN 0.542 nan 8.290 nan 0.000 0.522 58 L N -0.991 120.183 121.223 -0.082 0.000 2.046 58 L HA 0.168 4.540 4.340 0.053 0.000 0.208 58 L C 1.742 178.527 176.870 -0.142 0.000 1.077 58 L CA 2.095 56.866 54.840 -0.115 0.000 0.747 58 L CB -0.031 41.954 42.059 -0.122 0.000 0.896 58 L HN 0.475 nan 8.230 nan 0.000 0.432 59 T N -2.347 112.130 114.554 -0.128 0.000 2.754 59 T HA 0.420 4.802 4.350 0.053 0.000 0.296 59 T C -0.864 173.810 174.700 -0.044 0.000 1.205 59 T CA -0.301 61.728 62.100 -0.119 0.000 1.009 59 T CB 1.684 70.510 68.868 -0.071 0.000 1.368 59 T HN 0.157 nan 8.240 nan 0.000 0.509 60 T N -0.998 113.568 114.554 0.020 0.000 2.932 60 T HA 0.504 4.886 4.350 0.053 0.000 0.289 60 T C 1.018 175.808 174.700 0.151 0.000 1.039 60 T CA -0.601 61.536 62.100 0.061 0.000 1.024 60 T CB 1.735 70.629 68.868 0.043 0.000 1.090 60 T HN 0.720 nan 8.240 nan 0.000 0.496 61 E N 0.578 120.863 120.200 0.143 0.000 2.097 61 E HA -0.231 4.151 4.350 0.053 0.000 0.196 61 E C 1.706 178.425 176.600 0.198 0.000 1.000 61 E CA 1.762 58.276 56.400 0.190 0.000 0.804 61 E CB 0.065 29.845 29.700 0.132 0.000 0.740 61 E HN 0.777 nan 8.360 nan 0.000 0.454 62 E N 0.160 120.447 120.200 0.145 0.000 2.358 62 E HA -0.135 4.247 4.350 0.053 0.000 0.195 62 E C 1.449 178.146 176.600 0.163 0.000 1.010 62 E CA 0.654 57.131 56.400 0.129 0.000 0.856 62 E CB -0.147 29.604 29.700 0.085 0.000 0.795 62 E HN 0.435 nan 8.360 nan 0.000 0.504 63 E N -0.111 120.211 120.200 0.203 0.000 2.230 63 E HA -0.005 4.377 4.350 0.053 0.000 0.192 63 E C -0.068 176.846 176.600 0.524 0.000 0.987 63 E CA 0.010 56.571 56.400 0.268 0.000 0.841 63 E CB 0.023 29.806 29.700 0.139 0.000 0.783 63 E HN 0.057 nan 8.360 nan 0.000 0.481 64 F N 2.861 122.988 119.950 0.296 0.000 2.626 64 F HA 0.108 4.667 4.527 0.053 0.000 0.353 64 F C 0.176 176.075 175.800 0.164 0.000 1.230 64 F CA -1.383 56.776 58.000 0.265 0.000 1.298 64 F CB -0.530 38.557 39.000 0.146 0.000 1.670 64 F HN -0.316 nan 8.300 nan 0.000 0.633 65 V N 0.661 120.677 119.914 0.170 0.000 3.214 65 V HA 0.362 4.514 4.120 0.053 0.000 0.306 65 V C 0.475 176.529 176.094 -0.068 0.000 1.078 65 V CA -1.143 61.176 62.300 0.032 0.000 1.077 65 V CB 0.548 32.423 31.823 0.087 0.000 1.121 65 V HN 0.437 nan 8.190 nan 0.000 0.468 66 E N 0.828 120.989 120.200 -0.065 0.000 2.437 66 E HA 0.478 4.860 4.350 0.053 0.000 0.263 66 E C 0.354 176.932 176.600 -0.035 0.000 1.030 66 E CA 0.899 57.264 56.400 -0.058 0.000 0.934 66 E CB 0.596 30.274 29.700 -0.036 0.000 0.943 66 E HN 1.192 nan 8.360 nan 0.000 0.444 67 G N 1.356 110.134 108.800 -0.036 0.000 2.327 67 G HA2 0.235 4.227 3.960 0.053 0.000 0.291 67 G HA3 0.235 4.227 3.960 0.053 0.000 0.291 67 G C -1.464 173.302 174.900 -0.224 0.000 1.290 67 G CA -1.058 43.929 45.100 -0.189 0.000 0.857 67 G HN 0.387 nan 8.290 nan 0.000 0.520 68 I N 0.788 121.138 120.570 -0.365 0.000 2.339 68 I HA 0.482 4.684 4.170 0.053 0.000 0.290 68 I C -1.008 174.886 176.117 -0.372 0.000 0.994 68 I CA -0.629 60.522 61.300 -0.249 0.000 1.191 68 I CB 1.364 39.283 38.000 -0.135 0.000 1.343 68 I HN 0.388 nan 8.210 nan 0.000 0.458 69 Y N 4.959 125.036 120.300 -0.371 0.000 2.429 69 Y HA 0.472 5.053 4.550 0.050 0.000 0.342 69 Y C -0.031 175.657 175.900 -0.353 0.000 1.004 69 Y CA -0.825 57.015 58.100 -0.433 0.000 1.075 69 Y CB 1.925 39.776 38.460 -1.015 0.000 1.214 69 Y HN 0.384 nan 8.280 nan 0.000 0.455 70 K N 2.325 122.615 120.400 -0.185 0.000 2.358 70 K HA 0.654 5.006 4.320 0.053 0.000 0.260 70 K C -1.860 174.712 176.600 -0.047 0.000 0.956 70 K CA -0.580 55.498 56.287 -0.349 0.000 0.834 70 K CB 1.149 32.924 32.500 -1.209 0.000 1.102 70 K HN 0.530 nan 8.250 nan 0.000 0.431 71 V N 4.207 124.145 119.914 0.040 0.000 2.383 71 V HA 0.206 4.358 4.120 0.053 0.000 0.275 71 V C -0.177 175.917 176.094 0.000 0.000 1.036 71 V CA -0.474 61.864 62.300 0.064 0.000 0.889 71 V CB 1.141 33.029 31.823 0.108 0.000 0.985 71 V HN 0.802 nan 8.190 nan 0.000 0.459 72 E N 5.384 125.598 120.200 0.024 0.000 2.114 72 E HA 0.485 4.867 4.350 0.053 0.000 0.266 72 E C -1.155 175.441 176.600 -0.006 0.000 0.896 72 E CA -0.590 55.798 56.400 -0.020 0.000 0.750 72 E CB 1.171 30.867 29.700 -0.007 0.000 1.121 72 E HN 0.640 nan 8.360 nan 0.000 0.413 73 I N 3.608 124.161 120.570 -0.028 0.000 2.336 73 I HA 0.158 4.360 4.170 0.053 0.000 0.292 73 I C -0.214 175.917 176.117 0.023 0.000 0.991 73 I CA -0.828 60.442 61.300 -0.050 0.000 1.227 73 I CB 1.219 39.148 38.000 -0.118 0.000 1.366 73 I HN 0.364 nan 8.210 nan 0.000 0.466 74 D N 4.346 124.766 120.400 0.033 0.000 2.358 74 D HA 0.113 4.785 4.640 0.053 0.000 0.258 74 D C 1.004 177.265 176.300 -0.064 0.000 1.223 74 D CA 0.317 54.359 54.000 0.070 0.000 0.886 74 D CB 0.995 41.839 40.800 0.074 0.000 1.120 74 D HN 0.657 nan 8.370 nan 0.000 0.482 75 T N -0.922 113.597 114.554 -0.058 0.000 3.091 75 T HA 0.064 4.446 4.350 0.053 0.000 0.277 75 T C 1.450 176.114 174.700 -0.061 0.000 0.996 75 T CA -0.474 61.559 62.100 -0.111 0.000 0.897 75 T CB 0.381 69.280 68.868 0.053 0.000 1.109 75 T HN 0.151 nan 8.240 nan 0.000 0.534 76 K N 3.480 123.842 120.400 -0.062 0.000 1.991 76 K HA -0.110 4.242 4.320 0.053 0.000 0.212 76 K C 2.085 178.687 176.600 0.003 0.000 1.049 76 K CA 2.381 58.638 56.287 -0.050 0.000 0.932 76 K CB -0.503 31.946 32.500 -0.086 0.000 0.717 76 K HN 0.414 nan 8.250 nan 0.000 0.441 77 S N -1.380 114.308 115.700 -0.021 0.000 2.554 77 S HA 0.063 4.565 4.470 0.053 0.000 0.226 77 S C 1.527 176.081 174.600 -0.076 0.000 0.980 77 S CA -0.496 57.694 58.200 -0.017 0.000 0.939 77 S CB -0.396 62.792 63.200 -0.018 0.000 0.832 77 S HN 0.398 nan 8.310 nan 0.000 0.486 78 Y N 1.549 121.654 120.300 -0.325 0.000 2.315 78 Y HA -0.025 4.553 4.550 0.048 0.000 0.288 78 Y C 1.145 176.734 175.900 -0.518 0.000 1.154 78 Y CA 1.305 59.068 58.100 -0.562 0.000 1.229 78 Y CB -0.233 37.662 38.460 -0.942 0.000 0.980 78 Y HN 0.441 nan 8.280 nan 0.000 0.540 79 W N -0.210 121.101 121.300 0.017 0.000 3.211 79 W HA 0.147 4.837 4.660 0.050 0.000 0.292 79 W C 2.269 178.767 176.519 -0.035 0.000 1.268 79 W CA -0.155 57.186 57.345 -0.007 0.000 1.702 79 W CB 0.016 29.518 29.460 0.069 0.000 1.092 79 W HN -0.217 nan 8.180 nan 0.000 0.643 80 K N 1.647 122.116 120.400 0.116 0.000 2.074 80 K HA -0.231 4.121 4.320 0.053 0.000 0.209 80 K C 2.016 178.649 176.600 0.056 0.000 1.048 80 K CA 1.879 58.212 56.287 0.077 0.000 0.926 80 K CB -0.274 32.239 32.500 0.022 0.000 0.713 80 K HN 0.146 nan 8.250 nan 0.000 0.444 81 A N 1.181 124.011 122.820 0.017 0.000 2.067 81 A HA -0.022 4.330 4.320 0.053 0.000 0.219 81 A C 2.007 179.613 177.584 0.036 0.000 1.158 81 A CA 0.854 52.895 52.037 0.006 0.000 0.661 81 A CB -0.291 18.687 19.000 -0.036 0.000 0.801 81 A HN 0.352 nan 8.150 nan 0.000 0.452 82 L N -1.324 119.948 121.223 0.081 0.000 2.554 82 L HA 0.155 4.527 4.340 0.053 0.000 0.226 82 L C 1.628 178.545 176.870 0.077 0.000 1.137 82 L CA 0.528 55.422 54.840 0.090 0.000 0.863 82 L CB -0.381 41.760 42.059 0.136 0.000 0.985 82 L HN 0.556 nan 8.230 nan 0.000 0.451 83 G N 1.367 110.217 108.800 0.083 0.000 2.160 83 G HA2 -0.278 3.714 3.960 0.053 0.000 0.244 83 G HA3 -0.278 3.714 3.960 0.053 0.000 0.244 83 G C -0.018 174.930 174.900 0.080 0.000 1.022 83 G CA -0.008 45.133 45.100 0.069 0.000 0.741 83 G HN 0.324 nan 8.290 nan 0.000 0.508 84 I N 1.299 121.938 120.570 0.115 0.000 2.465 84 I HA 0.444 4.646 4.170 0.053 0.000 0.291 84 I C 0.522 176.737 176.117 0.163 0.000 1.014 84 I CA -0.771 60.602 61.300 0.122 0.000 1.093 84 I CB 2.181 40.233 38.000 0.087 0.000 1.267 84 I HN 0.256 nan 8.210 nan 0.000 0.431 85 S N 6.959 122.752 115.700 0.155 0.000 2.499 85 S HA 0.564 5.066 4.470 0.053 0.000 0.279 85 S C -2.331 172.319 174.600 0.083 0.000 1.219 85 S CA -1.242 57.041 58.200 0.140 0.000 1.062 85 S CB 1.003 64.266 63.200 0.105 0.000 0.978 85 S HN 0.355 nan 8.310 nan 0.000 0.489 86 P HA 0.145 nan 4.420 nan 0.000 0.275 86 P C 1.176 178.193 177.300 -0.472 0.000 1.266 86 P CA -0.745 62.182 63.100 -0.289 0.000 0.793 86 P CB 0.496 32.232 31.700 0.059 0.000 1.074 87 M N -1.622 117.499 119.600 -0.800 0.000 2.358 87 M HA -0.032 4.480 4.480 0.053 0.000 0.264 87 M C 0.259 176.547 176.300 -0.021 0.000 1.064 87 M CA 1.687 56.720 55.300 -0.445 0.000 1.093 87 M CB -0.696 31.709 32.600 -0.325 0.000 1.401 87 M HN 0.372 nan 8.290 nan 0.000 0.440 88 H N 0.289 119.286 119.070 -0.120 0.000 3.068 88 H HA 0.165 4.767 4.556 0.078 0.000 0.342 88 H C -0.038 175.244 175.328 -0.076 0.000 1.284 88 H CA -0.485 55.524 56.048 -0.064 0.000 1.181 88 H CB 1.154 30.909 29.762 -0.012 0.000 1.898 88 H HN 0.175 nan 8.280 nan 0.000 0.540 89 E N 1.772 121.529 120.200 -0.738 0.000 2.409 89 E HA -0.068 4.314 4.350 0.053 0.000 0.198 89 E C -0.440 175.732 176.600 -0.714 0.000 1.024 89 E CA 0.951 56.945 56.400 -0.676 0.000 0.861 89 E CB 0.159 29.441 29.700 -0.697 0.000 0.788 89 E HN 0.645 nan 8.360 nan 0.000 0.521 90 H N -0.483 118.319 119.070 -0.446 0.000 2.797 90 H HA 0.665 5.199 4.556 -0.038 0.000 0.372 90 H C -1.000 174.347 175.328 0.032 0.000 1.168 90 H CA -0.716 55.270 56.048 -0.104 0.000 1.163 90 H CB 1.890 31.643 29.762 -0.014 0.000 1.778 90 H HN 0.156 nan 8.280 nan 0.000 0.551 91 A N 1.587 124.444 122.820 0.062 0.000 2.271 91 A HA 0.492 4.844 4.320 0.053 0.000 0.317 91 A C -0.668 176.814 177.584 -0.171 0.000 1.245 91 A CA -0.609 51.309 52.037 -0.198 0.000 0.857 91 A CB 0.386 19.157 19.000 -0.383 0.000 1.175 91 A HN 0.743 nan 8.150 nan 0.000 0.512 92 E N 0.823 120.932 120.200 -0.151 0.000 2.183 92 E HA 0.585 4.967 4.350 0.053 0.000 0.271 92 E C -1.128 175.454 176.600 -0.031 0.000 0.919 92 E CA -0.437 55.921 56.400 -0.071 0.000 0.781 92 E CB 2.334 32.018 29.700 -0.027 0.000 1.140 92 E HN 0.358 nan 8.360 nan 0.000 0.402 93 V N 3.151 123.071 119.914 0.010 0.000 2.531 93 V HA 0.388 4.540 4.120 0.053 0.000 0.301 93 V C -0.679 175.505 176.094 0.150 0.000 1.034 93 V CA -0.916 61.456 62.300 0.120 0.000 0.865 93 V CB 1.744 33.650 31.823 0.139 0.000 0.995 93 V HN 0.426 nan 8.190 nan 0.000 0.424 94 V N 6.108 126.126 119.914 0.174 0.000 2.435 94 V HA 0.641 4.793 4.120 0.053 0.000 0.290 94 V C -0.428 175.846 176.094 0.300 0.000 1.030 94 V CA -0.453 61.951 62.300 0.172 0.000 0.881 94 V CB 1.224 33.143 31.823 0.160 0.000 0.983 94 V HN 0.803 nan 8.190 nan 0.000 0.445 95 F N 1.420 121.461 119.950 0.151 0.000 2.588 95 F HA 0.814 5.372 4.527 0.051 0.000 0.314 95 F C -0.235 175.659 175.800 0.157 0.000 1.069 95 F CA -0.823 57.267 58.000 0.150 0.000 0.931 95 F CB 1.649 40.737 39.000 0.147 0.000 1.260 95 F HN 0.265 nan 8.300 nan 0.000 0.465 96 T N 2.568 117.291 114.554 0.282 0.000 2.749 96 T HA 0.732 5.114 4.350 0.053 0.000 0.287 96 T C -0.189 174.663 174.700 0.253 0.000 0.970 96 T CA -0.281 61.912 62.100 0.154 0.000 0.980 96 T CB 0.979 69.919 68.868 0.120 0.000 0.924 96 T HN 0.936 nan 8.240 nan 0.000 0.456 97 A N 3.276 126.175 122.820 0.131 0.000 2.311 97 A HA 0.700 5.052 4.320 0.053 0.000 0.334 97 A C 0.735 178.333 177.584 0.024 0.000 1.139 97 A CA -0.768 51.315 52.037 0.077 0.000 0.830 97 A CB 0.352 19.187 19.000 -0.275 0.000 1.234 97 A HN 0.825 nan 8.150 nan 0.000 0.483 98 N N 0.350 119.084 118.700 0.055 0.000 2.681 98 N HA -0.163 4.609 4.740 0.053 0.000 0.250 98 N C 0.119 175.642 175.510 0.022 0.000 1.133 98 N CA 1.311 54.361 53.050 -0.001 0.000 0.732 98 N CB -0.605 37.764 38.487 -0.196 0.000 1.107 98 N HN 0.906 nan 8.380 nan 0.000 0.559 99 D N -1.368 119.070 120.400 0.063 0.000 2.325 99 D HA 0.083 4.755 4.640 0.053 0.000 0.234 99 D C -0.288 176.034 176.300 0.037 0.000 1.122 99 D CA 0.121 54.146 54.000 0.042 0.000 0.850 99 D CB 0.237 41.069 40.800 0.053 0.000 0.921 99 D HN 0.019 nan 8.370 nan 0.000 0.513 100 S N -0.189 115.533 115.700 0.038 0.000 2.708 100 S HA 0.527 5.029 4.470 0.053 0.000 0.141 100 S C 0.004 174.618 174.600 0.024 0.000 1.349 100 S CA -0.050 58.166 58.200 0.026 0.000 1.206 100 S CB 0.211 63.427 63.200 0.026 0.000 1.603 100 S HN 0.737 nan 8.310 nan 0.000 0.415 101 G N 3.366 112.178 108.800 0.019 0.000 2.760 101 G HA2 -0.138 3.854 3.960 0.053 0.000 0.246 101 G HA3 -0.138 3.854 3.960 0.053 0.000 0.246 101 G C -3.443 171.474 174.900 0.027 0.000 1.359 101 G CA -0.977 44.135 45.100 0.020 0.000 0.861 101 G HN 0.381 nan 8.290 nan 0.000 0.541 102 P HA 0.655 nan 4.420 nan 0.000 0.292 102 P C -0.278 177.068 177.300 0.077 0.000 1.287 102 P CA -0.253 62.881 63.100 0.057 0.000 0.800 102 P CB 1.362 33.103 31.700 0.068 0.000 0.945 103 R N 1.439 122.018 120.500 0.131 0.000 2.808 103 R HA 0.511 4.883 4.340 0.053 0.000 0.272 103 R C -0.076 176.349 176.300 0.209 0.000 0.995 103 R CA -0.821 55.339 56.100 0.099 0.000 0.917 103 R CB 2.302 32.604 30.300 0.003 0.000 1.217 103 R HN 0.364 nan 8.270 nan 0.000 0.471 104 R N 1.435 121.981 120.500 0.077 0.000 2.349 104 R HA 0.314 4.686 4.340 0.053 0.000 0.299 104 R C -1.065 175.215 176.300 -0.033 0.000 1.027 104 R CA -0.403 55.769 56.100 0.120 0.000 0.958 104 R CB 0.944 31.272 30.300 0.048 0.000 1.047 104 R HN 0.451 nan 8.270 nan 0.000 0.468 105 Y N 0.275 120.574 120.300 -0.001 0.000 2.364 105 Y HA 0.274 4.857 4.550 0.055 0.000 0.340 105 Y C 0.197 175.992 175.900 -0.174 0.000 0.975 105 Y CA -0.412 57.610 58.100 -0.130 0.000 1.089 105 Y CB 2.484 40.796 38.460 -0.247 0.000 1.192 105 Y HN 0.420 nan 8.280 nan 0.000 0.454 106 T N 5.261 119.768 114.554 -0.077 0.000 2.792 106 T HA 0.490 4.872 4.350 0.053 0.000 0.280 106 T C -0.669 173.969 174.700 -0.104 0.000 0.990 106 T CA -0.541 61.503 62.100 -0.094 0.000 0.960 106 T CB 0.518 69.334 68.868 -0.087 0.000 0.939 106 T HN 0.225 nan 8.240 nan 0.000 0.439 107 I N 3.309 123.812 120.570 -0.111 0.000 2.307 107 I HA 0.518 4.720 4.170 0.053 0.000 0.289 107 I C 0.418 176.500 176.117 -0.059 0.000 1.021 107 I CA -1.056 60.191 61.300 -0.088 0.000 1.224 107 I CB 0.444 38.395 38.000 -0.082 0.000 1.376 107 I HN 0.665 nan 8.210 nan 0.000 0.470 108 A N 5.830 128.630 122.820 -0.033 0.000 2.288 108 A HA 0.871 5.223 4.320 0.053 0.000 0.320 108 A C -0.143 177.448 177.584 0.012 0.000 1.217 108 A CA -0.474 51.551 52.037 -0.018 0.000 0.840 108 A CB 0.969 19.962 19.000 -0.012 0.000 1.179 108 A HN 0.804 nan 8.150 nan 0.000 0.504 109 A N 2.923 125.747 122.820 0.007 0.000 2.359 109 A HA 0.713 5.065 4.320 0.053 0.000 0.303 109 A C -0.873 176.740 177.584 0.049 0.000 1.066 109 A CA -0.508 51.551 52.037 0.037 0.000 0.730 109 A CB 0.659 19.653 19.000 -0.011 0.000 1.211 109 A HN 0.691 nan 8.150 nan 0.000 0.439 110 M N 2.900 122.559 119.600 0.098 0.000 2.088 110 M HA 0.470 4.982 4.480 0.053 0.000 0.346 110 M C -0.750 175.650 176.300 0.166 0.000 1.111 110 M CA -0.059 55.307 55.300 0.109 0.000 1.017 110 M CB 0.702 33.360 32.600 0.096 0.000 1.568 110 M HN 0.518 nan 8.290 nan 0.000 0.445 111 L N 1.760 123.094 121.223 0.184 0.000 2.322 111 L HA 0.732 5.104 4.340 0.053 0.000 0.281 111 L C -0.069 177.001 176.870 0.333 0.000 1.014 111 L CA -0.424 54.580 54.840 0.273 0.000 0.815 111 L CB 1.794 44.007 42.059 0.256 0.000 1.247 111 L HN 0.614 nan 8.230 nan 0.000 0.421 112 S N 2.213 118.030 115.700 0.194 0.000 2.634 112 S HA 0.474 4.976 4.470 0.053 0.000 0.296 112 S C -2.024 172.408 174.600 -0.279 0.000 1.104 112 S CA -1.062 57.071 58.200 -0.112 0.000 0.920 112 S CB 2.346 65.511 63.200 -0.060 0.000 1.111 112 S HN 0.360 nan 8.310 nan 0.000 0.493 113 P HA -0.015 nan 4.420 nan 0.000 0.218 113 P C 0.009 177.066 177.300 -0.404 0.000 1.149 113 P CA 1.368 64.040 63.100 -0.714 0.000 0.817 113 P CB 0.066 31.332 31.700 -0.724 0.000 0.785 114 Y N -2.646 117.578 120.300 -0.126 0.000 2.588 114 Y HA 0.386 4.973 4.550 0.062 0.000 0.247 114 Y C 0.854 176.751 175.900 -0.005 0.000 1.157 114 Y CA -0.107 57.974 58.100 -0.033 0.000 1.215 114 Y CB 0.762 39.191 38.460 -0.053 0.000 1.245 114 Y HN -0.192 nan 8.280 nan 0.000 0.534 115 S N -0.180 115.581 115.700 0.102 0.000 2.632 115 S HA 0.734 5.236 4.470 0.053 0.000 0.289 115 S C -1.641 173.063 174.600 0.175 0.000 1.115 115 S CA -0.445 57.796 58.200 0.068 0.000 0.889 115 S CB 1.227 64.450 63.200 0.038 0.000 1.116 115 S HN 0.203 nan 8.310 nan 0.000 0.486 116 Y N -0.960 119.368 120.300 0.048 0.000 2.592 116 Y HA 0.758 5.343 4.550 0.059 0.000 0.334 116 Y C -1.178 174.751 175.900 0.048 0.000 1.136 116 Y CA -0.879 57.255 58.100 0.056 0.000 1.042 116 Y CB 0.913 39.416 38.460 0.073 0.000 1.325 116 Y HN 0.373 nan 8.280 nan 0.000 0.457 117 S N 1.733 117.578 115.700 0.241 0.000 2.552 117 S HA 0.714 5.216 4.470 0.053 0.000 0.314 117 S C -1.036 173.695 174.600 0.218 0.000 1.099 117 S CA -0.650 57.633 58.200 0.139 0.000 1.070 117 S CB 1.609 64.857 63.200 0.080 0.000 0.998 117 S HN 0.688 nan 8.310 nan 0.000 0.474 118 T N 2.690 117.372 114.554 0.213 0.000 2.876 118 T HA 0.669 5.050 4.350 0.053 0.000 0.289 118 T C -0.600 174.165 174.700 0.108 0.000 1.014 118 T CA -0.578 61.631 62.100 0.182 0.000 0.986 118 T CB 1.803 70.820 68.868 0.248 0.000 1.021 118 T HN 0.447 nan 8.240 nan 0.000 0.458 119 T N 2.007 116.601 114.554 0.066 0.000 2.886 119 T HA 0.696 5.077 4.350 0.053 0.000 0.292 119 T C -0.671 174.035 174.700 0.010 0.000 1.012 119 T CA -0.650 61.472 62.100 0.037 0.000 0.982 119 T CB 1.567 70.447 68.868 0.021 0.000 1.018 119 T HN 0.752 nan 8.240 nan 0.000 0.451 120 A N 2.701 125.522 122.820 0.002 0.000 2.260 120 A HA 0.702 5.053 4.320 0.053 0.000 0.314 120 A C -0.300 177.237 177.584 -0.079 0.000 1.257 120 A CA -0.572 51.438 52.037 -0.045 0.000 0.871 120 A CB 0.411 19.402 19.000 -0.014 0.000 1.166 120 A HN 0.687 nan 8.150 nan 0.000 0.522 121 V N 3.941 123.786 119.914 -0.115 0.000 2.350 121 V HA 0.371 4.523 4.120 0.053 0.000 0.276 121 V C -0.260 175.689 176.094 -0.243 0.000 1.028 121 V CA -0.375 61.845 62.300 -0.133 0.000 0.860 121 V CB 1.218 32.985 31.823 -0.094 0.000 0.990 121 V HN 0.599 nan 8.190 nan 0.000 0.453 122 V N 4.729 124.472 119.914 -0.286 0.000 2.409 122 V HA 0.656 4.808 4.120 0.053 0.000 0.291 122 V C 0.226 176.158 176.094 -0.270 0.000 1.020 122 V CA -0.355 61.665 62.300 -0.467 0.000 0.848 122 V CB 1.923 33.404 31.823 -0.570 0.000 0.990 122 V HN 1.002 nan 8.190 nan 0.000 0.430 123 T N 1.416 115.832 114.554 -0.231 0.000 2.893 123 T HA 0.816 5.198 4.350 0.053 0.000 0.291 123 T C -0.472 174.179 174.700 -0.082 0.000 1.028 123 T CA -0.549 61.478 62.100 -0.121 0.000 0.995 123 T CB 2.012 70.831 68.868 -0.082 0.000 1.051 123 T HN 0.672 nan 8.240 nan 0.000 0.470 124 N N 0.000 118.670 118.700 -0.050 0.000 1.763 124 N HA 0.000 4.772 4.740 0.053 0.000 0.220 124 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 124 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667