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 3djt_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.020 174.990 0.050 0.000 1.270 10 C CA 0.000 59.037 59.018 0.031 0.000 1.963 10 C CB 0.000 27.765 27.740 0.042 0.000 2.134 11 P HA 0.184 nan 4.420 nan 0.000 0.245 11 P C -0.215 177.182 177.300 0.162 0.000 1.212 11 P CA 0.406 63.601 63.100 0.158 0.000 0.774 11 P CB 0.288 32.153 31.700 0.275 0.000 0.999 12 L N -0.339 120.886 121.223 0.004 0.000 2.710 12 L HA 0.531 4.871 4.340 0.001 0.000 0.262 12 L C -1.405 175.442 176.870 -0.037 0.000 0.940 12 L CA -0.398 54.416 54.840 -0.043 0.000 0.944 12 L CB 1.973 43.797 42.059 -0.392 0.000 1.348 12 L HN -0.220 nan 8.230 nan 0.000 0.425 13 M N 5.287 124.892 119.600 0.007 0.000 2.550 13 M HA 0.745 5.225 4.480 0.001 0.000 0.292 13 M C -2.036 174.231 176.300 -0.055 0.000 1.221 13 M CA -0.584 54.704 55.300 -0.020 0.000 0.873 13 M CB 2.442 35.085 32.600 0.072 0.000 1.727 13 M HN 0.372 nan 8.290 nan 0.000 0.459 14 V N 3.538 123.381 119.914 -0.118 0.000 2.604 14 V HA 0.603 4.724 4.120 0.001 0.000 0.305 14 V C -0.678 175.329 176.094 -0.145 0.000 1.043 14 V CA -0.825 61.406 62.300 -0.115 0.000 0.888 14 V CB 2.041 33.796 31.823 -0.113 0.000 0.995 14 V HN 0.832 nan 8.190 nan 0.000 0.429 15 K N 3.006 123.342 120.400 -0.106 0.000 2.397 15 K HA 0.798 5.118 4.320 0.001 0.000 0.253 15 K C -1.882 174.657 176.600 -0.101 0.000 0.932 15 K CA -0.430 55.796 56.287 -0.103 0.000 0.795 15 K CB 2.280 34.743 32.500 -0.061 0.000 1.159 15 K HN 0.507 nan 8.250 nan 0.000 0.424 16 V N 5.158 124.996 119.914 -0.127 0.000 2.680 16 V HA 0.545 4.665 4.120 0.001 0.000 0.309 16 V C -0.473 175.541 176.094 -0.133 0.000 1.052 16 V CA -0.946 61.265 62.300 -0.148 0.000 0.908 16 V CB 1.751 33.429 31.823 -0.241 0.000 1.001 16 V HN 0.684 nan 8.190 nan 0.000 0.431 17 L N 2.409 123.574 121.223 -0.098 0.000 2.370 17 L HA 0.614 4.954 4.340 0.001 0.000 0.266 17 L C -0.896 175.953 176.870 -0.034 0.000 1.002 17 L CA -0.625 54.181 54.840 -0.056 0.000 0.818 17 L CB 2.357 44.412 42.059 -0.006 0.000 1.325 17 L HN 0.559 nan 8.230 nan 0.000 0.418 18 D N 1.165 121.570 120.400 0.008 0.000 2.317 18 D HA 0.346 4.986 4.640 0.001 0.000 0.234 18 D C 0.443 176.843 176.300 0.166 0.000 1.112 18 D CA -0.160 53.911 54.000 0.120 0.000 0.840 18 D CB 2.200 43.088 40.800 0.147 0.000 1.078 18 D HN 0.626 nan 8.370 nan 0.000 0.486 19 A N 3.335 126.289 122.820 0.223 0.000 2.123 19 A HA 0.017 4.338 4.320 0.001 0.000 0.214 19 A C 1.901 179.594 177.584 0.183 0.000 1.152 19 A CA 0.446 52.590 52.037 0.179 0.000 0.728 19 A CB 0.199 19.303 19.000 0.172 0.000 0.814 19 A HN 0.487 nan 8.150 nan 0.000 0.464 20 V N -0.851 119.219 119.914 0.261 0.000 2.599 20 V HA -0.023 4.097 4.120 0.001 0.000 0.245 20 V C 2.366 178.565 176.094 0.174 0.000 1.046 20 V CA 1.668 64.106 62.300 0.230 0.000 1.065 20 V CB -0.476 31.553 31.823 0.343 0.000 0.703 20 V HN 0.486 nan 8.190 nan 0.000 0.464 21 R N -0.147 120.460 120.500 0.179 0.000 2.290 21 R HA 0.295 4.636 4.340 0.001 0.000 0.197 21 R C 1.276 177.632 176.300 0.093 0.000 0.913 21 R CA 0.611 56.785 56.100 0.125 0.000 1.040 21 R CB 0.434 30.807 30.300 0.122 0.000 0.992 21 R HN 0.519 nan 8.270 nan 0.000 0.500 22 G N 1.751 110.608 108.800 0.095 0.000 2.359 22 G HA2 -0.276 3.684 3.960 0.001 0.000 0.298 22 G HA3 -0.276 3.684 3.960 0.001 0.000 0.298 22 G C -0.300 174.632 174.900 0.053 0.000 1.030 22 G CA 0.619 45.759 45.100 0.068 0.000 1.149 22 G HN 0.431 nan 8.290 nan 0.000 0.512 23 S N -0.992 114.740 115.700 0.053 0.000 2.615 23 S HA 0.866 5.337 4.470 0.001 0.000 0.269 23 S C -3.066 171.545 174.600 0.019 0.000 1.161 23 S CA -0.977 57.245 58.200 0.037 0.000 0.817 23 S CB 2.939 66.166 63.200 0.044 0.000 1.131 23 S HN 0.325 nan 8.310 nan 0.000 0.467 24 P HA 0.339 nan 4.420 nan 0.000 0.269 24 P C -0.762 176.506 177.300 -0.052 0.000 1.209 24 P CA -0.027 63.053 63.100 -0.033 0.000 0.776 24 P CB 0.323 32.006 31.700 -0.028 0.000 0.876 25 A N 4.698 127.428 122.820 -0.149 0.000 2.316 25 A HA 0.426 4.746 4.320 0.001 0.000 0.311 25 A C 0.378 177.822 177.584 -0.232 0.000 1.339 25 A CA -0.641 51.218 52.037 -0.298 0.000 0.960 25 A CB -0.653 17.928 19.000 -0.698 0.000 1.152 25 A HN 0.470 nan 8.150 nan 0.000 0.547 26 I N 1.735 122.272 120.570 -0.054 0.000 2.499 26 I HA 0.156 4.326 4.170 0.001 0.000 0.296 26 I C 0.584 176.703 176.117 0.003 0.000 0.992 26 I CA -0.254 61.031 61.300 -0.024 0.000 1.297 26 I CB 0.914 38.923 38.000 0.016 0.000 1.410 26 I HN 0.944 nan 8.210 nan 0.000 0.507 27 N N 1.534 120.214 118.700 -0.033 0.000 2.741 27 N HA -0.147 4.594 4.740 0.001 0.000 0.251 27 N C -0.656 174.833 175.510 -0.035 0.000 1.112 27 N CA -0.134 52.902 53.050 -0.023 0.000 0.750 27 N CB -0.980 37.515 38.487 0.013 0.000 1.119 27 N HN 0.207 nan 8.380 nan 0.000 0.561 28 V N 0.888 120.736 119.914 -0.109 0.000 2.470 28 V HA 0.463 4.584 4.120 0.001 0.000 0.276 28 V C 0.878 176.891 176.094 -0.135 0.000 1.040 28 V CA -0.065 62.142 62.300 -0.155 0.000 1.008 28 V CB 1.101 32.732 31.823 -0.320 0.000 0.990 28 V HN 0.302 nan 8.190 nan 0.000 0.477 29 A N 7.411 130.170 122.820 -0.101 0.000 2.309 29 A HA 0.880 5.200 4.320 0.001 0.000 0.298 29 A C -0.292 177.198 177.584 -0.157 0.000 1.165 29 A CA -0.435 51.523 52.037 -0.131 0.000 0.821 29 A CB 0.470 19.430 19.000 -0.065 0.000 1.102 29 A HN 0.842 nan 8.150 nan 0.000 0.500 30 M N 2.331 121.768 119.600 -0.272 0.000 2.501 30 M HA 0.424 4.905 4.480 0.001 0.000 0.293 30 M C -1.204 174.817 176.300 -0.465 0.000 1.192 30 M CA -0.302 54.858 55.300 -0.235 0.000 0.886 30 M CB 2.480 34.978 32.600 -0.169 0.000 1.710 30 M HN 0.732 nan 8.290 nan 0.000 0.457 31 H N 1.094 120.090 119.070 -0.123 0.000 2.609 31 H HA 0.576 5.132 4.556 0.001 0.000 0.344 31 H C -1.393 173.743 175.328 -0.320 0.000 1.040 31 H CA -0.616 55.277 56.048 -0.258 0.000 1.216 31 H CB 2.133 31.741 29.762 -0.258 0.000 1.529 31 H HN 0.376 nan 8.280 nan 0.000 0.519 32 V N 4.760 124.511 119.914 -0.272 0.000 2.483 32 V HA 0.354 4.475 4.120 0.001 0.000 0.295 32 V C -0.322 175.603 176.094 -0.282 0.000 1.035 32 V CA -0.494 61.745 62.300 -0.102 0.000 0.896 32 V CB 0.822 32.731 31.823 0.145 0.000 0.986 32 V HN 0.473 nan 8.190 nan 0.000 0.447 33 F N 2.965 123.053 119.950 0.229 0.000 2.579 33 F HA 0.752 5.279 4.527 0.001 0.000 0.324 33 F C 0.171 176.156 175.800 0.308 0.000 1.058 33 F CA -0.836 57.332 58.000 0.280 0.000 0.944 33 F CB 1.857 40.972 39.000 0.191 0.000 1.245 33 F HN 0.343 nan 8.300 nan 0.000 0.477 34 R N 2.002 122.782 120.500 0.467 0.000 2.628 34 R HA 0.354 4.694 4.340 0.001 0.000 0.288 34 R C -1.418 174.841 176.300 -0.069 0.000 0.980 34 R CA -0.823 55.254 56.100 -0.038 0.000 0.891 34 R CB 1.924 32.014 30.300 -0.349 0.000 1.188 34 R HN 0.772 nan 8.270 nan 0.000 0.450 35 K N 3.025 123.179 120.400 -0.410 0.000 2.315 35 K HA 0.222 4.542 4.320 0.001 0.000 0.291 35 K C -0.145 176.196 176.600 -0.433 0.000 1.074 35 K CA -0.035 55.809 56.287 -0.739 0.000 0.936 35 K CB 0.705 32.633 32.500 -0.954 0.000 1.049 35 K HN 0.667 nan 8.250 nan 0.000 0.471 36 A N 3.444 126.066 122.820 -0.329 0.000 2.429 36 A HA 0.204 4.525 4.320 0.001 0.000 0.242 36 A C 1.348 178.810 177.584 -0.204 0.000 1.088 36 A CA 0.640 52.555 52.037 -0.202 0.000 0.784 36 A CB 0.192 19.112 19.000 -0.132 0.000 1.038 36 A HN 0.941 nan 8.150 nan 0.000 0.501 37 A N 0.277 123.013 122.820 -0.140 0.000 2.032 37 A HA -0.180 4.140 4.320 0.001 0.000 0.221 37 A C 1.324 178.836 177.584 -0.121 0.000 1.165 37 A CA 2.228 54.193 52.037 -0.120 0.000 0.645 37 A CB -0.921 18.030 19.000 -0.082 0.000 0.807 37 A HN 0.994 nan 8.150 nan 0.000 0.453 38 D N -2.841 117.485 120.400 -0.123 0.000 2.328 38 D HA 0.211 4.851 4.640 0.001 0.000 0.221 38 D C -0.205 176.004 176.300 -0.151 0.000 1.072 38 D CA 0.454 54.386 54.000 -0.112 0.000 0.850 38 D CB -0.095 40.654 40.800 -0.085 0.000 0.922 38 D HN 0.245 nan 8.370 nan 0.000 0.516 39 D N -0.501 119.767 120.400 -0.220 0.000 3.068 39 D HA -0.159 4.482 4.640 0.001 0.000 0.218 39 D C -0.305 175.771 176.300 -0.374 0.000 1.145 39 D CA 1.545 55.361 54.000 -0.307 0.000 0.896 39 D CB -1.732 38.941 40.800 -0.210 0.000 1.105 39 D HN 0.597 nan 8.370 nan 0.000 0.423 40 T N -3.858 110.498 114.554 -0.330 0.000 2.944 40 T HA 0.574 4.925 4.350 0.001 0.000 0.284 40 T C 0.028 174.473 174.700 -0.424 0.000 1.010 40 T CA -0.826 61.089 62.100 -0.309 0.000 1.025 40 T CB 1.094 69.894 68.868 -0.113 0.000 1.079 40 T HN 0.163 nan 8.240 nan 0.000 0.516 41 W N 1.660 122.921 121.300 -0.065 0.000 2.422 41 W HA 0.339 5.000 4.660 0.001 0.000 0.349 41 W C 0.623 177.197 176.519 0.091 0.000 1.062 41 W CA -0.683 56.640 57.345 -0.036 0.000 1.497 41 W CB 0.180 29.505 29.460 -0.226 0.000 1.407 41 W HN 0.570 nan 8.180 nan 0.000 0.393 42 E N 4.331 124.694 120.200 0.271 0.000 2.344 42 E HA 0.076 4.426 4.350 0.001 0.000 0.270 42 E C -1.974 174.901 176.600 0.458 0.000 1.021 42 E CA -1.679 54.889 56.400 0.280 0.000 0.887 42 E CB 0.648 30.437 29.700 0.148 0.000 0.997 42 E HN -0.060 nan 8.360 nan 0.000 0.429 43 P HA -0.094 nan 4.420 nan 0.000 0.265 43 P C -0.528 176.894 177.300 0.202 0.000 1.187 43 P CA 0.588 63.819 63.100 0.219 0.000 0.766 43 P CB 0.313 32.091 31.700 0.130 0.000 0.820 44 F N 2.316 122.235 119.950 -0.052 0.000 2.671 44 F HA 0.596 5.123 4.527 0.001 0.000 0.303 44 F C -0.203 175.587 175.800 -0.018 0.000 0.935 44 F CA 0.569 58.591 58.000 0.037 0.000 1.136 44 F CB 0.591 39.697 39.000 0.176 0.000 0.929 44 F HN 0.437 nan 8.300 nan 0.000 0.659 45 A N 0.009 122.778 122.820 -0.085 0.000 2.522 45 A HA 0.578 4.898 4.320 0.001 0.000 0.294 45 A C -1.251 176.239 177.584 -0.156 0.000 1.001 45 A CA -0.001 51.936 52.037 -0.166 0.000 0.642 45 A CB 0.238 19.130 19.000 -0.180 0.000 1.326 45 A HN 0.672 nan 8.150 nan 0.000 0.435 46 S N -0.390 115.200 115.700 -0.183 0.000 2.550 46 S HA 0.985 5.456 4.470 0.001 0.000 0.270 46 S C -0.198 174.252 174.600 -0.249 0.000 1.145 46 S CA 0.227 58.258 58.200 -0.282 0.000 0.852 46 S CB 1.398 64.408 63.200 -0.318 0.000 1.119 46 S HN 2.738 nan 8.310 nan 0.000 0.465 47 G N 0.654 109.276 108.800 -0.298 0.000 2.428 47 G HA2 0.556 4.516 3.960 0.001 0.000 0.304 47 G HA3 0.556 4.516 3.960 0.001 0.000 0.304 47 G C -2.238 172.534 174.900 -0.213 0.000 1.303 47 G CA -0.849 44.123 45.100 -0.213 0.000 0.825 47 G HN 0.796 nan 8.290 nan 0.000 0.484 48 K N 0.466 120.772 120.400 -0.157 0.000 2.397 48 K HA 0.615 4.935 4.320 0.001 0.000 0.253 48 K C 0.405 176.925 176.600 -0.133 0.000 0.932 48 K CA -0.467 55.739 56.287 -0.136 0.000 0.795 48 K CB 1.549 33.989 32.500 -0.100 0.000 1.159 48 K HN 0.851 nan 8.250 nan 0.000 0.424 49 T N 0.445 114.911 114.554 -0.146 0.000 2.932 49 T HA 0.076 4.426 4.350 0.001 0.000 0.312 49 T C 0.753 175.388 174.700 -0.108 0.000 1.071 49 T CA -0.459 61.551 62.100 -0.150 0.000 1.128 49 T CB 0.829 69.594 68.868 -0.172 0.000 0.984 49 T HN 0.592 nan 8.240 nan 0.000 0.549 50 S N 1.880 117.522 115.700 -0.097 0.000 2.596 50 S HA 0.187 4.657 4.470 0.001 0.000 0.262 50 S C 1.205 175.779 174.600 -0.044 0.000 1.218 50 S CA -0.694 57.473 58.200 -0.055 0.000 0.998 50 S CB 0.109 63.293 63.200 -0.027 0.000 1.060 50 S HN 0.797 nan 8.310 nan 0.000 0.552 51 E N 0.692 120.879 120.200 -0.022 0.000 2.209 51 E HA -0.130 4.220 4.350 0.001 0.000 0.196 51 E C 1.857 178.449 176.600 -0.013 0.000 0.993 51 E CA 1.476 57.868 56.400 -0.013 0.000 0.819 51 E CB -0.274 29.424 29.700 -0.005 0.000 0.745 51 E HN 0.765 nan 8.360 nan 0.000 0.477 52 S N -1.191 114.501 115.700 -0.013 0.000 2.575 52 S HA 0.217 4.688 4.470 0.001 0.000 0.215 52 S C 1.434 176.014 174.600 -0.034 0.000 0.966 52 S CA 0.276 58.470 58.200 -0.009 0.000 0.911 52 S CB 0.700 63.910 63.200 0.017 0.000 0.780 52 S HN 0.315 nan 8.310 nan 0.000 0.514 53 G N 0.703 109.465 108.800 -0.064 0.000 2.153 53 G HA2 -0.238 3.723 3.960 0.001 0.000 0.252 53 G HA3 -0.238 3.723 3.960 0.001 0.000 0.252 53 G C -0.288 174.531 174.900 -0.135 0.000 0.994 53 G CA 0.298 45.334 45.100 -0.106 0.000 0.698 53 G HN 0.612 nan 8.290 nan 0.000 0.521 54 E N -1.020 119.092 120.200 -0.147 0.000 2.227 54 E HA 0.671 5.022 4.350 0.001 0.000 0.268 54 E C -0.969 175.396 176.600 -0.391 0.000 0.907 54 E CA -1.095 55.150 56.400 -0.260 0.000 0.786 54 E CB 2.173 31.751 29.700 -0.203 0.000 1.191 54 E HN 0.154 nan 8.360 nan 0.000 0.411 55 L N 3.342 124.263 121.223 -0.504 0.000 2.376 55 L HA 0.354 4.695 4.340 0.001 0.000 0.275 55 L C -1.305 175.245 176.870 -0.534 0.000 0.987 55 L CA -0.394 54.191 54.840 -0.426 0.000 0.828 55 L CB 0.898 42.809 42.059 -0.247 0.000 1.249 55 L HN 0.552 nan 8.230 nan 0.000 0.409 56 H N 3.139 122.172 119.070 -0.063 0.000 2.737 56 H HA 0.572 5.129 4.556 0.001 0.000 0.358 56 H C 0.537 175.827 175.328 -0.064 0.000 1.187 56 H CA -0.373 55.640 56.048 -0.057 0.000 1.221 56 H CB 1.805 31.539 29.762 -0.045 0.000 1.799 56 H HN 0.775 nan 8.280 nan 0.000 0.568 57 G N 1.037 109.880 108.800 0.071 0.000 2.273 57 G HA2 -0.261 3.699 3.960 0.001 0.000 0.280 57 G HA3 -0.261 3.699 3.960 0.001 0.000 0.280 57 G C 0.882 175.757 174.900 -0.041 0.000 1.047 57 G CA 0.604 45.709 45.100 0.009 0.000 0.869 57 G HN 0.544 nan 8.290 nan 0.000 0.502 58 L N -1.368 119.817 121.223 -0.062 0.000 2.156 58 L HA 0.210 4.550 4.340 0.001 0.000 0.208 58 L C 1.807 178.607 176.870 -0.117 0.000 1.095 58 L CA 1.894 56.678 54.840 -0.093 0.000 0.770 58 L CB 0.072 42.080 42.059 -0.085 0.000 0.914 58 L HN 0.548 nan 8.230 nan 0.000 0.439 59 T N -2.553 111.949 114.554 -0.087 0.000 2.630 59 T HA 0.421 4.772 4.350 0.001 0.000 0.300 59 T C -1.147 173.552 174.700 -0.002 0.000 1.261 59 T CA 0.055 62.119 62.100 -0.060 0.000 1.060 59 T CB 1.445 70.373 68.868 0.099 0.000 1.670 59 T HN 0.133 nan 8.240 nan 0.000 0.473 60 T N -1.381 113.224 114.554 0.085 0.000 2.864 60 T HA 0.540 4.891 4.350 0.001 0.000 0.299 60 T C 0.798 175.618 174.700 0.200 0.000 1.166 60 T CA -0.366 61.798 62.100 0.106 0.000 1.007 60 T CB 1.717 70.631 68.868 0.076 0.000 1.219 60 T HN 0.669 nan 8.240 nan 0.000 0.506 61 E N 0.427 120.728 120.200 0.168 0.000 2.070 61 E HA -0.216 4.135 4.350 0.001 0.000 0.197 61 E C 1.827 178.541 176.600 0.191 0.000 1.004 61 E CA 1.925 58.440 56.400 0.192 0.000 0.805 61 E CB -0.042 29.733 29.700 0.125 0.000 0.744 61 E HN 0.800 nan 8.360 nan 0.000 0.451 62 E N -0.110 120.178 120.200 0.147 0.000 2.085 62 E HA -0.251 4.100 4.350 0.001 0.000 0.194 62 E C 1.996 178.703 176.600 0.178 0.000 0.994 62 E CA 1.384 57.863 56.400 0.131 0.000 0.801 62 E CB -0.013 29.742 29.700 0.092 0.000 0.743 62 E HN 0.306 nan 8.360 nan 0.000 0.453 63 E N -0.564 119.773 120.200 0.227 0.000 2.299 63 E HA -0.117 4.233 4.350 0.001 0.000 0.193 63 E C 0.049 176.986 176.600 0.561 0.000 0.998 63 E CA -0.001 56.587 56.400 0.312 0.000 0.851 63 E CB 0.127 29.951 29.700 0.206 0.000 0.795 63 E HN 0.060 nan 8.360 nan 0.000 0.492 64 F N 3.408 123.540 119.950 0.302 0.000 2.541 64 F HA 0.185 4.712 4.527 0.000 0.000 0.351 64 F C -0.020 175.857 175.800 0.129 0.000 1.209 64 F CA -1.303 56.824 58.000 0.212 0.000 1.277 64 F CB -0.141 38.925 39.000 0.111 0.000 1.632 64 F HN -0.180 nan 8.300 nan 0.000 0.619 65 V N 0.887 120.872 119.914 0.118 0.000 3.369 65 V HA 0.439 4.559 4.120 0.001 0.000 0.309 65 V C 0.517 176.549 176.094 -0.103 0.000 1.069 65 V CA -1.166 61.140 62.300 0.010 0.000 1.042 65 V CB 0.600 32.470 31.823 0.078 0.000 1.192 65 V HN 0.459 nan 8.190 nan 0.000 0.447 66 E N 0.101 120.258 120.200 -0.072 0.000 2.568 66 E HA 0.414 4.765 4.350 0.001 0.000 0.262 66 E C 0.212 176.775 176.600 -0.061 0.000 0.961 66 E CA 1.273 57.632 56.400 -0.068 0.000 0.945 66 E CB 0.166 29.840 29.700 -0.043 0.000 0.924 66 E HN 1.214 nan 8.360 nan 0.000 0.467 67 G N 2.462 111.222 108.800 -0.068 0.000 2.320 67 G HA2 0.217 4.178 3.960 0.001 0.000 0.297 67 G HA3 0.217 4.178 3.960 0.001 0.000 0.297 67 G C -1.486 173.308 174.900 -0.177 0.000 1.344 67 G CA -1.009 43.971 45.100 -0.201 0.000 0.851 67 G HN 0.461 nan 8.290 nan 0.000 0.567 68 I N 1.100 121.498 120.570 -0.285 0.000 2.330 68 I HA 0.477 4.647 4.170 0.001 0.000 0.289 68 I C -0.829 175.153 176.117 -0.224 0.000 1.001 68 I CA -0.598 60.595 61.300 -0.179 0.000 1.193 68 I CB 1.038 38.979 38.000 -0.098 0.000 1.345 68 I HN 0.402 nan 8.210 nan 0.000 0.461 69 Y N 5.177 125.292 120.300 -0.307 0.000 2.528 69 Y HA 0.572 5.122 4.550 0.001 0.000 0.335 69 Y C -0.036 175.749 175.900 -0.191 0.000 1.093 69 Y CA -1.033 56.931 58.100 -0.227 0.000 1.134 69 Y CB 1.620 39.772 38.460 -0.513 0.000 1.253 69 Y HN 0.347 nan 8.280 nan 0.000 0.478 70 K N 1.135 121.598 120.400 0.104 0.000 2.471 70 K HA 0.693 5.014 4.320 0.001 0.000 0.252 70 K C -2.233 174.450 176.600 0.138 0.000 0.938 70 K CA -0.566 55.696 56.287 -0.041 0.000 0.796 70 K CB 1.444 33.569 32.500 -0.625 0.000 1.161 70 K HN 0.517 nan 8.250 nan 0.000 0.425 71 V N 4.007 124.029 119.914 0.179 0.000 2.347 71 V HA 0.266 4.386 4.120 0.001 0.000 0.280 71 V C -0.392 175.756 176.094 0.091 0.000 1.021 71 V CA -0.627 61.758 62.300 0.142 0.000 0.847 71 V CB 1.262 33.169 31.823 0.141 0.000 0.990 71 V HN 0.805 nan 8.190 nan 0.000 0.444 72 E N 4.945 125.202 120.200 0.094 0.000 2.134 72 E HA 0.498 4.849 4.350 0.001 0.000 0.278 72 E C -0.970 175.630 176.600 -0.000 0.000 0.959 72 E CA -0.405 56.013 56.400 0.030 0.000 0.783 72 E CB 1.831 31.519 29.700 -0.021 0.000 1.095 72 E HN 0.569 nan 8.360 nan 0.000 0.399 73 I N 3.085 123.643 120.570 -0.020 0.000 2.330 73 I HA 0.119 4.290 4.170 0.001 0.000 0.289 73 I C -0.288 175.824 176.117 -0.009 0.000 1.001 73 I CA -0.671 60.597 61.300 -0.055 0.000 1.193 73 I CB 1.162 39.091 38.000 -0.119 0.000 1.345 73 I HN 0.264 nan 8.210 nan 0.000 0.461 74 D N 5.421 125.822 120.400 0.002 0.000 2.551 74 D HA 0.030 4.670 4.640 0.001 0.000 0.223 74 D C 1.576 177.912 176.300 0.059 0.000 1.144 74 D CA 0.089 54.128 54.000 0.065 0.000 1.025 74 D CB 0.681 41.526 40.800 0.073 0.000 1.085 74 D HN 0.641 nan 8.370 nan 0.000 0.506 75 T N -1.105 113.495 114.554 0.077 0.000 2.896 75 T HA -0.183 4.168 4.350 0.001 0.000 0.263 75 T C 1.850 176.709 174.700 0.265 0.000 1.050 75 T CA 0.619 62.779 62.100 0.101 0.000 1.140 75 T CB 0.155 69.098 68.868 0.125 0.000 0.877 75 T HN 0.130 nan 8.240 nan 0.000 0.457 76 K N 2.006 122.567 120.400 0.267 0.000 2.059 76 K HA -0.156 4.165 4.320 0.001 0.000 0.212 76 K C 2.349 179.078 176.600 0.215 0.000 1.050 76 K CA 2.192 58.637 56.287 0.263 0.000 0.927 76 K CB -0.688 31.907 32.500 0.160 0.000 0.714 76 K HN 0.460 nan 8.250 nan 0.000 0.447 77 S N -0.564 115.227 115.700 0.151 0.000 2.423 77 S HA -0.127 4.344 4.470 0.001 0.000 0.231 77 S C 1.670 176.323 174.600 0.089 0.000 1.014 77 S CA 0.903 59.166 58.200 0.105 0.000 0.965 77 S CB -0.584 62.665 63.200 0.083 0.000 0.785 77 S HN 0.469 nan 8.310 nan 0.000 0.495 78 Y N 1.222 121.478 120.300 -0.073 0.000 2.145 78 Y HA -0.143 4.407 4.550 0.001 0.000 0.286 78 Y C 1.839 177.620 175.900 -0.200 0.000 1.145 78 Y CA 1.073 59.042 58.100 -0.217 0.000 1.148 78 Y CB -0.624 37.587 38.460 -0.415 0.000 0.981 78 Y HN 0.240 nan 8.280 nan 0.000 0.507 79 W N 1.165 122.440 121.300 -0.043 0.000 2.388 79 W HA -0.140 4.521 4.660 0.001 0.000 0.294 79 W C 2.327 178.781 176.519 -0.108 0.000 1.212 79 W CA 0.858 58.132 57.345 -0.119 0.000 1.271 79 W CB -0.076 29.408 29.460 0.040 0.000 1.126 79 W HN -0.126 nan 8.180 nan 0.000 0.535 80 K N 0.389 120.887 120.400 0.164 0.000 2.020 80 K HA -0.190 4.130 4.320 0.001 0.000 0.212 80 K C 2.120 178.735 176.600 0.024 0.000 1.050 80 K CA 1.651 57.990 56.287 0.085 0.000 0.929 80 K CB -1.234 31.308 32.500 0.069 0.000 0.714 80 K HN 0.178 nan 8.250 nan 0.000 0.443 81 A N 1.426 124.227 122.820 -0.032 0.000 2.131 81 A HA -0.102 4.219 4.320 0.001 0.000 0.220 81 A C 1.828 179.365 177.584 -0.079 0.000 1.158 81 A CA 1.143 53.141 52.037 -0.065 0.000 0.665 81 A CB -0.519 18.423 19.000 -0.097 0.000 0.795 81 A HN 0.276 nan 8.150 nan 0.000 0.460 82 L N -2.328 118.846 121.223 -0.082 0.000 2.910 82 L HA 0.394 4.734 4.340 0.001 0.000 0.252 82 L C 1.303 178.192 176.870 0.030 0.000 1.195 82 L CA 0.254 55.064 54.840 -0.051 0.000 1.003 82 L CB -0.397 41.594 42.059 -0.114 0.000 1.328 82 L HN 0.418 nan 8.230 nan 0.000 0.540 83 G N 1.393 110.214 108.800 0.036 0.000 2.148 83 G HA2 -0.284 3.677 3.960 0.001 0.000 0.254 83 G HA3 -0.284 3.677 3.960 0.001 0.000 0.254 83 G C -0.113 174.830 174.900 0.072 0.000 0.981 83 G CA 0.112 45.241 45.100 0.049 0.000 0.670 83 G HN 0.303 nan 8.290 nan 0.000 0.528 84 I N 1.111 121.751 120.570 0.116 0.000 2.441 84 I HA 0.496 4.667 4.170 0.001 0.000 0.295 84 I C 0.304 176.477 176.117 0.093 0.000 0.994 84 I CA -0.569 60.794 61.300 0.105 0.000 1.144 84 I CB 2.218 40.286 38.000 0.113 0.000 1.314 84 I HN 0.010 nan 8.210 nan 0.000 0.445 85 S N 7.473 123.197 115.700 0.040 0.000 2.415 85 S HA 0.376 4.847 4.470 0.001 0.000 0.313 85 S C -2.228 172.321 174.600 -0.086 0.000 1.067 85 S CA -1.067 57.139 58.200 0.011 0.000 1.099 85 S CB -0.001 63.215 63.200 0.026 0.000 0.991 85 S HN 0.385 nan 8.310 nan 0.000 0.491 86 P HA 0.239 nan 4.420 nan 0.000 0.276 86 P C 0.488 177.575 177.300 -0.355 0.000 1.252 86 P CA -0.684 62.226 63.100 -0.317 0.000 0.802 86 P CB 0.694 32.361 31.700 -0.056 0.000 1.035 87 F N 0.693 120.222 119.950 -0.702 0.000 2.179 87 F HA 0.022 4.550 4.527 0.001 0.000 0.292 87 F C 0.898 176.433 175.800 -0.440 0.000 1.089 87 F CA 0.925 58.515 58.000 -0.683 0.000 1.295 87 F CB -0.600 37.843 39.000 -0.928 0.000 1.041 87 F HN 0.282 nan 8.300 nan 0.000 0.487 88 H N 0.730 119.748 119.070 -0.085 0.000 2.525 88 H HA 0.176 4.732 4.556 0.001 0.000 0.339 88 H C 1.211 176.467 175.328 -0.120 0.000 1.109 88 H CA -0.162 55.840 56.048 -0.076 0.000 1.352 88 H CB 0.699 30.592 29.762 0.219 0.000 1.461 88 H HN 0.089 nan 8.280 nan 0.000 0.533 89 E N 1.932 122.058 120.200 -0.123 0.000 2.107 89 E HA -0.071 4.280 4.350 0.001 0.000 0.191 89 E C 0.464 177.061 176.600 -0.004 0.000 0.982 89 E CA 1.165 57.493 56.400 -0.120 0.000 0.809 89 E CB 0.153 29.703 29.700 -0.250 0.000 0.756 89 E HN 0.790 nan 8.360 nan 0.000 0.459 90 H N -2.973 116.135 119.070 0.063 0.000 2.867 90 H HA 0.652 5.208 4.556 0.001 0.000 0.282 90 H C -1.312 173.951 175.328 -0.108 0.000 1.440 90 H CA -0.841 55.204 56.048 -0.004 0.000 1.141 90 H CB 0.867 30.625 29.762 -0.006 0.000 1.829 90 H HN -0.051 nan 8.280 nan 0.000 0.536 91 A N 0.811 123.580 122.820 -0.085 0.000 2.318 91 A HA 0.509 4.830 4.320 0.001 0.000 0.324 91 A C -0.621 176.950 177.584 -0.021 0.000 1.170 91 A CA -0.621 51.188 52.037 -0.379 0.000 0.810 91 A CB 1.144 19.581 19.000 -0.938 0.000 1.198 91 A HN 0.613 nan 8.150 nan 0.000 0.484 92 E N 0.890 121.133 120.200 0.072 0.000 2.187 92 E HA 0.547 4.897 4.350 0.001 0.000 0.268 92 E C -1.372 175.292 176.600 0.107 0.000 0.896 92 E CA -0.592 55.870 56.400 0.103 0.000 0.766 92 E CB 2.296 32.067 29.700 0.117 0.000 1.142 92 E HN 0.381 nan 8.360 nan 0.000 0.408 93 V N 3.795 123.777 119.914 0.112 0.000 2.376 93 V HA 0.328 4.448 4.120 0.001 0.000 0.287 93 V C -0.540 175.728 176.094 0.290 0.000 1.015 93 V CA -0.834 61.575 62.300 0.182 0.000 0.834 93 V CB 1.452 33.364 31.823 0.149 0.000 1.001 93 V HN 0.398 nan 8.190 nan 0.000 0.428 94 V N 6.371 126.457 119.914 0.287 0.000 2.459 94 V HA 0.771 4.892 4.120 0.001 0.000 0.295 94 V C -0.515 175.840 176.094 0.435 0.000 1.029 94 V CA -0.531 61.941 62.300 0.286 0.000 0.874 94 V CB 1.291 33.215 31.823 0.167 0.000 0.985 94 V HN 0.840 nan 8.190 nan 0.000 0.438 95 F N 0.619 120.649 119.950 0.133 0.000 2.703 95 F HA 0.660 5.187 4.527 0.001 0.000 0.308 95 F C -0.388 175.474 175.800 0.104 0.000 1.126 95 F CA -0.984 57.076 58.000 0.100 0.000 0.959 95 F CB 0.869 39.905 39.000 0.061 0.000 1.297 95 F HN 0.271 nan 8.300 nan 0.000 0.441 96 T N 2.280 116.902 114.554 0.113 0.000 2.851 96 T HA 0.662 5.012 4.350 0.001 0.000 0.298 96 T C -0.041 174.709 174.700 0.084 0.000 0.977 96 T CA 0.230 62.349 62.100 0.033 0.000 1.126 96 T CB 0.853 69.755 68.868 0.057 0.000 0.916 96 T HN 0.948 nan 8.240 nan 0.000 0.529 97 A N 3.488 126.265 122.820 -0.073 0.000 2.365 97 A HA 0.689 5.010 4.320 0.001 0.000 0.318 97 A C 0.600 178.130 177.584 -0.090 0.000 1.091 97 A CA -0.907 51.035 52.037 -0.159 0.000 0.763 97 A CB 0.576 19.147 19.000 -0.716 0.000 1.248 97 A HN 0.831 nan 8.150 nan 0.000 0.442 98 N N 0.558 119.306 118.700 0.079 0.000 2.782 98 N HA -0.223 4.518 4.740 0.001 0.000 0.251 98 N C 0.302 175.820 175.510 0.014 0.000 1.101 98 N CA 1.524 54.590 53.050 0.027 0.000 0.764 98 N CB -0.988 37.429 38.487 -0.117 0.000 1.122 98 N HN 1.026 nan 8.380 nan 0.000 0.561 99 D N 0.107 120.529 120.400 0.036 0.000 2.363 99 D HA 0.002 4.642 4.640 0.001 0.000 0.226 99 D C 0.576 176.891 176.300 0.026 0.000 1.020 99 D CA 1.012 55.025 54.000 0.022 0.000 0.892 99 D CB 0.058 40.871 40.800 0.021 0.000 0.900 99 D HN 0.282 nan 8.370 nan 0.000 0.531 100 S N -1.212 114.510 115.700 0.036 0.000 2.901 100 S HA 0.605 5.076 4.470 0.001 0.000 0.248 100 S C 0.442 175.057 174.600 0.025 0.000 1.021 100 S CA -0.473 57.743 58.200 0.028 0.000 1.090 100 S CB 0.475 63.693 63.200 0.031 0.000 1.039 100 S HN 0.585 nan 8.310 nan 0.000 0.514 101 G N 2.082 110.896 108.800 0.024 0.000 2.555 101 G HA2 0.086 4.046 3.960 0.001 0.000 0.686 101 G HA3 0.086 4.046 3.960 0.001 0.000 0.686 101 G C -3.488 171.431 174.900 0.032 0.000 1.275 101 G CA -0.874 44.240 45.100 0.023 0.000 0.871 101 G HN 0.266 nan 8.290 nan 0.000 0.603 102 P HA 0.427 nan 4.420 nan 0.000 0.271 102 P C -0.430 176.894 177.300 0.041 0.000 1.220 102 P CA 0.023 63.157 63.100 0.055 0.000 0.768 102 P CB 0.905 32.644 31.700 0.064 0.000 0.848 103 R N 2.726 123.261 120.500 0.059 0.000 2.892 103 R HA 0.528 4.868 4.340 0.001 0.000 0.265 103 R C 0.370 176.611 176.300 -0.098 0.000 1.025 103 R CA -1.012 55.021 56.100 -0.111 0.000 0.982 103 R CB 1.746 31.851 30.300 -0.325 0.000 1.185 103 R HN 0.506 nan 8.270 nan 0.000 0.484 104 R N 1.219 121.576 120.500 -0.240 0.000 2.393 104 R HA 0.417 4.757 4.340 0.001 0.000 0.310 104 R C -0.864 175.251 176.300 -0.309 0.000 0.968 104 R CA -0.550 55.484 56.100 -0.109 0.000 0.867 104 R CB 1.193 31.472 30.300 -0.036 0.000 1.124 104 R HN 0.449 nan 8.270 nan 0.000 0.450 105 Y N 0.500 120.849 120.300 0.081 0.000 2.341 105 Y HA 0.295 4.846 4.550 0.001 0.000 0.338 105 Y C 0.174 176.056 175.900 -0.030 0.000 0.965 105 Y CA -0.674 57.438 58.100 0.019 0.000 1.108 105 Y CB 2.372 40.863 38.460 0.052 0.000 1.180 105 Y HN 0.402 nan 8.280 nan 0.000 0.458 106 T N 5.303 119.892 114.554 0.059 0.000 2.786 106 T HA 0.568 4.918 4.350 0.001 0.000 0.283 106 T C -0.265 174.421 174.700 -0.022 0.000 0.992 106 T CA -0.524 61.585 62.100 0.016 0.000 0.954 106 T CB 0.431 69.301 68.868 0.002 0.000 0.934 106 T HN 0.391 nan 8.240 nan 0.000 0.440 107 I N 2.739 123.284 120.570 -0.043 0.000 2.377 107 I HA 0.631 4.802 4.170 0.001 0.000 0.293 107 I C 0.250 176.336 176.117 -0.052 0.000 0.987 107 I CA -0.998 60.261 61.300 -0.069 0.000 1.185 107 I CB 1.434 39.376 38.000 -0.097 0.000 1.341 107 I HN 0.623 nan 8.210 nan 0.000 0.455 108 A N 5.329 128.125 122.820 -0.040 0.000 2.318 108 A HA 0.874 5.194 4.320 0.001 0.000 0.324 108 A C -0.520 177.053 177.584 -0.017 0.000 1.170 108 A CA -0.508 51.511 52.037 -0.030 0.000 0.810 108 A CB 1.294 20.285 19.000 -0.016 0.000 1.198 108 A HN 0.792 nan 8.150 nan 0.000 0.484 109 A N 2.085 124.887 122.820 -0.030 0.000 2.330 109 A HA 0.658 4.979 4.320 0.001 0.000 0.313 109 A C -1.011 176.577 177.584 0.007 0.000 1.124 109 A CA -0.423 51.609 52.037 -0.009 0.000 0.774 109 A CB 0.832 19.792 19.000 -0.067 0.000 1.198 109 A HN 1.436 nan 8.150 nan 0.000 0.465 110 L N 3.537 124.800 121.223 0.067 0.000 2.296 110 L HA 0.684 5.024 4.340 0.001 0.000 0.286 110 L C -1.163 175.812 176.870 0.175 0.000 1.023 110 L CA -0.239 54.655 54.840 0.091 0.000 0.812 110 L CB 1.029 43.139 42.059 0.084 0.000 1.223 110 L HN 0.604 nan 8.230 nan 0.000 0.421 111 L N 4.807 126.151 121.223 0.202 0.000 2.305 111 L HA 0.617 4.958 4.340 0.001 0.000 0.284 111 L C -0.193 177.003 176.870 0.544 0.000 1.013 111 L CA -0.327 54.737 54.840 0.374 0.000 0.819 111 L CB 1.547 43.790 42.059 0.306 0.000 1.227 111 L HN 0.611 nan 8.230 nan 0.000 0.417 112 S N 2.606 118.581 115.700 0.459 0.000 2.600 112 S HA 0.469 4.940 4.470 0.001 0.000 0.300 112 S C -1.907 172.681 174.600 -0.020 0.000 1.087 112 S CA -1.080 57.277 58.200 0.261 0.000 0.965 112 S CB 2.395 65.691 63.200 0.161 0.000 1.089 112 S HN 0.364 nan 8.310 nan 0.000 0.496 113 P HA -0.097 nan 4.420 nan 0.000 0.216 113 P C 0.075 177.208 177.300 -0.278 0.000 1.150 113 P CA 1.529 64.174 63.100 -0.758 0.000 0.843 113 P CB 0.046 31.424 31.700 -0.537 0.000 0.787 114 Y N -2.240 118.024 120.300 -0.059 0.000 2.612 114 Y HA 0.460 5.011 4.550 0.001 0.000 0.250 114 Y C 0.673 176.657 175.900 0.141 0.000 1.175 114 Y CA -0.100 58.015 58.100 0.026 0.000 1.205 114 Y CB 0.671 39.065 38.460 -0.110 0.000 1.201 114 Y HN -0.174 nan 8.280 nan 0.000 0.532 115 S N 0.093 115.976 115.700 0.305 0.000 2.537 115 S HA 0.627 5.097 4.470 0.001 0.000 0.271 115 S C -1.867 172.852 174.600 0.199 0.000 1.148 115 S CA -0.531 57.782 58.200 0.188 0.000 0.868 115 S CB 0.776 64.028 63.200 0.086 0.000 1.115 115 S HN 0.189 nan 8.310 nan 0.000 0.461 116 Y N 0.331 120.623 120.300 -0.013 0.000 2.571 116 Y HA 0.830 5.381 4.550 0.001 0.000 0.341 116 Y C -0.655 175.233 175.900 -0.020 0.000 1.076 116 Y CA -0.888 57.206 58.100 -0.009 0.000 1.029 116 Y CB 1.075 39.508 38.460 -0.045 0.000 1.308 116 Y HN 0.568 nan 8.280 nan 0.000 0.461 117 S N 1.565 117.362 115.700 0.162 0.000 2.536 117 S HA 0.821 5.291 4.470 0.001 0.000 0.298 117 S C -1.240 173.453 174.600 0.155 0.000 1.083 117 S CA -0.184 58.067 58.200 0.085 0.000 0.995 117 S CB 2.006 65.229 63.200 0.039 0.000 1.058 117 S HN 1.104 nan 8.310 nan 0.000 0.488 118 T N 1.761 116.381 114.554 0.110 0.000 2.933 118 T HA 0.660 5.010 4.350 0.001 0.000 0.305 118 T C -1.034 173.690 174.700 0.040 0.000 1.092 118 T CA -0.271 61.883 62.100 0.089 0.000 1.008 118 T CB 1.827 70.772 68.868 0.127 0.000 1.102 118 T HN 0.809 nan 8.240 nan 0.000 0.469 119 T N 1.628 116.189 114.554 0.013 0.000 2.841 119 T HA 0.820 5.171 4.350 0.001 0.000 0.296 119 T C -1.710 172.972 174.700 -0.030 0.000 1.166 119 T CA -0.293 61.805 62.100 -0.003 0.000 1.007 119 T CB 1.439 70.307 68.868 0.001 0.000 1.253 119 T HN 0.951 nan 8.240 nan 0.000 0.511 120 A N 1.924 124.724 122.820 -0.034 0.000 2.359 120 A HA 0.717 5.037 4.320 0.001 0.000 0.303 120 A C -1.052 176.514 177.584 -0.031 0.000 1.066 120 A CA -0.524 51.481 52.037 -0.053 0.000 0.730 120 A CB 1.244 20.201 19.000 -0.072 0.000 1.211 120 A HN 0.698 nan 8.150 nan 0.000 0.439 121 V N 2.849 122.743 119.914 -0.033 0.000 2.370 121 V HA 0.490 4.611 4.120 0.001 0.000 0.279 121 V C -0.243 175.804 176.094 -0.079 0.000 1.029 121 V CA -0.461 61.814 62.300 -0.042 0.000 0.870 121 V CB 1.172 32.975 31.823 -0.034 0.000 0.984 121 V HN 0.607 nan 8.190 nan 0.000 0.451 122 V N 4.141 123.989 119.914 -0.110 0.000 2.444 122 V HA 0.642 4.762 4.120 0.001 0.000 0.294 122 V C 0.154 176.136 176.094 -0.187 0.000 1.022 122 V CA -0.367 61.792 62.300 -0.235 0.000 0.850 122 V CB 2.056 33.747 31.823 -0.220 0.000 0.992 122 V HN 1.003 nan 8.190 nan 0.000 0.426 123 T N 0.952 115.377 114.554 -0.214 0.000 2.824 123 T HA 0.416 4.767 4.350 0.001 0.000 0.282 123 T C -0.338 174.290 174.700 -0.121 0.000 0.993 123 T CA -0.736 61.288 62.100 -0.127 0.000 0.967 123 T CB 1.427 70.244 68.868 -0.085 0.000 0.960 123 T HN 0.504 nan 8.240 nan 0.000 0.441 124 N N 4.790 123.443 118.700 -0.078 0.000 2.406 124 N HA 0.310 5.051 4.740 0.001 0.000 0.265 124 N C -1.978 173.511 175.510 -0.035 0.000 1.203 124 N CA -1.275 51.744 53.050 -0.052 0.000 0.945 124 N CB -0.063 38.404 38.487 -0.033 0.000 1.165 124 N HN 0.550 nan 8.380 nan 0.000 0.485 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 125 P CB 0.000 31.700 31.700 0.000 0.000 0.726