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 1e5a_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD 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 0.000 175.001 174.990 0.018 0.000 1.270 10 C CA 0.000 59.025 59.018 0.012 0.000 1.963 10 C CB 0.000 27.755 27.740 0.025 0.000 2.134 11 P HA 0.162 nan 4.420 nan 0.000 0.249 11 P C -0.044 177.259 177.300 0.005 0.000 1.229 11 P CA 0.355 63.499 63.100 0.073 0.000 0.788 11 P CB 0.416 32.251 31.700 0.226 0.000 1.072 12 L N 0.512 121.634 121.223 -0.167 0.000 2.406 12 L HA 0.508 4.849 4.340 0.001 0.000 0.270 12 L C -1.061 175.737 176.870 -0.119 0.000 0.982 12 L CA -0.777 53.936 54.840 -0.211 0.000 0.843 12 L CB 1.513 43.231 42.059 -0.567 0.000 1.225 12 L HN -0.232 nan 8.230 nan 0.000 0.412 13 M N 4.819 124.377 119.600 -0.069 0.000 2.464 13 M HA 0.702 5.183 4.480 0.001 0.000 0.308 13 M C -1.195 175.032 176.300 -0.123 0.000 1.127 13 M CA -0.842 54.391 55.300 -0.111 0.000 0.913 13 M CB 2.519 35.078 32.600 -0.068 0.000 1.689 13 M HN 0.213 nan 8.290 nan 0.000 0.445 14 V N 1.910 121.718 119.914 -0.178 0.000 2.604 14 V HA 0.588 4.709 4.120 0.001 0.000 0.305 14 V C -0.771 175.218 176.094 -0.175 0.000 1.043 14 V CA -0.758 61.455 62.300 -0.146 0.000 0.888 14 V CB 2.148 33.894 31.823 -0.129 0.000 0.995 14 V HN 0.784 nan 8.190 nan 0.000 0.429 15 K N 3.273 123.594 120.400 -0.132 0.000 2.471 15 K HA 0.790 5.111 4.320 0.001 0.000 0.252 15 K C -1.840 174.694 176.600 -0.111 0.000 0.938 15 K CA -0.452 55.761 56.287 -0.123 0.000 0.796 15 K CB 2.106 34.552 32.500 -0.090 0.000 1.161 15 K HN 0.487 nan 8.250 nan 0.000 0.425 16 V N 5.700 125.534 119.914 -0.134 0.000 2.487 16 V HA 0.487 4.608 4.120 0.001 0.000 0.298 16 V C -0.603 175.398 176.094 -0.156 0.000 1.028 16 V CA -0.876 61.329 62.300 -0.159 0.000 0.860 16 V CB 1.414 33.093 31.823 -0.239 0.000 0.991 16 V HN 0.688 nan 8.190 nan 0.000 0.427 17 L N 3.055 124.211 121.223 -0.113 0.000 2.342 17 L HA 0.628 4.969 4.340 0.001 0.000 0.271 17 L C -0.531 176.306 176.870 -0.055 0.000 1.008 17 L CA -0.606 54.191 54.840 -0.072 0.000 0.818 17 L CB 2.170 44.220 42.059 -0.015 0.000 1.296 17 L HN 0.550 nan 8.230 nan 0.000 0.427 18 D N 1.500 121.891 120.400 -0.015 0.000 2.359 18 D HA 0.299 4.940 4.640 0.001 0.000 0.230 18 D C 0.451 176.858 176.300 0.178 0.000 1.118 18 D CA -0.231 53.828 54.000 0.098 0.000 0.844 18 D CB 2.154 43.029 40.800 0.125 0.000 1.059 18 D HN 0.628 nan 8.370 nan 0.000 0.493 19 A N 3.397 126.365 122.820 0.247 0.000 2.208 19 A HA 0.047 4.368 4.320 0.001 0.000 0.209 19 A C 1.806 179.509 177.584 0.198 0.000 1.161 19 A CA 0.304 52.457 52.037 0.193 0.000 0.782 19 A CB 0.217 19.323 19.000 0.177 0.000 0.816 19 A HN 0.486 nan 8.150 nan 0.000 0.477 20 V N -0.376 119.708 119.914 0.283 0.000 2.492 20 V HA -0.077 4.044 4.120 0.001 0.000 0.241 20 V C 2.388 178.591 176.094 0.181 0.000 1.041 20 V CA 1.529 63.971 62.300 0.236 0.000 1.057 20 V CB -0.496 31.527 31.823 0.334 0.000 0.711 20 V HN 0.521 nan 8.190 nan 0.000 0.468 21 R N 0.386 121.003 120.500 0.196 0.000 2.210 21 R HA 0.238 4.579 4.340 0.001 0.000 0.203 21 R C 1.361 177.721 176.300 0.099 0.000 1.010 21 R CA 0.720 56.900 56.100 0.134 0.000 1.008 21 R CB 0.012 30.391 30.300 0.131 0.000 0.923 21 R HN 0.541 nan 8.270 nan 0.000 0.469 22 G N 2.169 111.032 108.800 0.104 0.000 2.326 22 G HA2 -0.261 3.700 3.960 0.001 0.000 0.286 22 G HA3 -0.261 3.700 3.960 0.001 0.000 0.286 22 G C -0.164 174.771 174.900 0.059 0.000 1.096 22 G CA 0.425 45.569 45.100 0.074 0.000 1.003 22 G HN 0.474 nan 8.290 nan 0.000 0.503 23 S N -1.250 114.486 115.700 0.060 0.000 2.656 23 S HA 0.892 5.363 4.470 0.001 0.000 0.273 23 S C -3.056 171.557 174.600 0.022 0.000 1.168 23 S CA -1.005 57.220 58.200 0.041 0.000 0.817 23 S CB 3.034 66.264 63.200 0.050 0.000 1.146 23 S HN 0.342 nan 8.310 nan 0.000 0.475 24 P HA 0.351 nan 4.420 nan 0.000 0.272 24 P C -0.849 176.422 177.300 -0.048 0.000 1.223 24 P CA -0.121 62.961 63.100 -0.030 0.000 0.784 24 P CB 0.441 32.128 31.700 -0.023 0.000 0.923 25 A N 4.384 127.111 122.820 -0.154 0.000 2.391 25 A HA 0.419 4.739 4.320 0.001 0.000 0.316 25 A C 0.479 177.951 177.584 -0.187 0.000 1.381 25 A CA -0.625 51.218 52.037 -0.323 0.000 0.998 25 A CB -0.827 17.705 19.000 -0.780 0.000 1.147 25 A HN 0.444 nan 8.150 nan 0.000 0.545 26 I N 1.816 122.391 120.570 0.008 0.000 2.612 26 I HA 0.164 4.335 4.170 0.001 0.000 0.295 26 I C 1.294 177.440 176.117 0.049 0.000 1.011 26 I CA -0.430 60.879 61.300 0.016 0.000 1.326 26 I CB 0.843 38.864 38.000 0.035 0.000 1.427 26 I HN 0.906 nan 8.210 nan 0.000 0.537 27 N N 2.282 120.984 118.700 0.003 0.000 2.735 27 N HA -0.156 4.585 4.740 0.001 0.000 0.248 27 N C -0.947 174.571 175.510 0.013 0.000 1.083 27 N CA -0.143 52.911 53.050 0.007 0.000 0.703 27 N CB -0.208 38.292 38.487 0.022 0.000 1.005 27 N HN 0.298 nan 8.380 nan 0.000 0.550 28 V N 1.356 121.245 119.914 -0.042 0.000 2.432 28 V HA 0.533 4.654 4.120 0.001 0.000 0.275 28 V C 0.975 177.031 176.094 -0.064 0.000 1.043 28 V CA -0.206 62.054 62.300 -0.065 0.000 0.925 28 V CB 1.269 32.968 31.823 -0.207 0.000 0.985 28 V HN 0.365 nan 8.190 nan 0.000 0.466 29 A N 5.357 128.162 122.820 -0.025 0.000 2.425 29 A HA 0.619 4.940 4.320 0.001 0.000 0.249 29 A C -0.333 177.227 177.584 -0.040 0.000 1.084 29 A CA -0.156 51.861 52.037 -0.033 0.000 0.781 29 A CB 0.424 19.455 19.000 0.050 0.000 1.019 29 A HN 0.765 nan 8.150 nan 0.000 0.490 30 V N 4.488 124.321 119.914 -0.134 0.000 2.569 30 V HA 0.355 4.476 4.120 0.001 0.000 0.301 30 V C -0.642 175.304 176.094 -0.247 0.000 1.044 30 V CA -0.578 61.654 62.300 -0.113 0.000 0.874 30 V CB 1.540 33.292 31.823 -0.119 0.000 1.002 30 V HN 0.968 nan 8.190 nan 0.000 0.424 31 H N 2.848 121.860 119.070 -0.096 0.000 2.495 31 H HA 0.686 5.243 4.556 0.001 0.000 0.348 31 H C -1.081 174.074 175.328 -0.290 0.000 1.113 31 H CA -0.498 55.416 56.048 -0.222 0.000 1.195 31 H CB 2.667 32.319 29.762 -0.183 0.000 1.521 31 H HN 0.424 nan 8.280 nan 0.000 0.509 32 V N 4.524 124.246 119.914 -0.321 0.000 2.555 32 V HA 0.376 4.497 4.120 0.001 0.000 0.302 32 V C -0.629 175.256 176.094 -0.349 0.000 1.038 32 V CA -0.649 61.571 62.300 -0.134 0.000 0.887 32 V CB 1.205 33.113 31.823 0.142 0.000 0.991 32 V HN 0.483 nan 8.190 nan 0.000 0.434 33 F N 2.338 122.419 119.950 0.219 0.000 2.603 33 F HA 0.749 5.277 4.527 0.001 0.000 0.317 33 F C 0.053 176.030 175.800 0.295 0.000 1.066 33 F CA -0.871 57.300 58.000 0.284 0.000 0.941 33 F CB 2.035 41.172 39.000 0.228 0.000 1.291 33 F HN 0.321 nan 8.300 nan 0.000 0.472 34 R N 1.798 122.548 120.500 0.416 0.000 2.561 34 R HA 0.353 4.693 4.340 0.001 0.000 0.297 34 R C -0.965 175.274 176.300 -0.102 0.000 0.969 34 R CA -0.878 55.167 56.100 -0.092 0.000 0.879 34 R CB 1.621 31.677 30.300 -0.408 0.000 1.178 34 R HN 0.746 nan 8.270 nan 0.000 0.445 35 K N 3.023 123.127 120.400 -0.492 0.000 2.416 35 K HA 0.191 4.512 4.320 0.001 0.000 0.283 35 K C -0.510 175.812 176.600 -0.464 0.000 1.037 35 K CA 0.035 55.809 56.287 -0.855 0.000 0.995 35 K CB 0.856 32.695 32.500 -1.102 0.000 0.938 35 K HN 0.660 nan 8.250 nan 0.000 0.475 36 A N 3.497 126.093 122.820 -0.373 0.000 2.259 36 A HA 0.448 4.769 4.320 0.001 0.000 0.278 36 A C 1.110 178.564 177.584 -0.217 0.000 1.107 36 A CA 0.333 52.236 52.037 -0.223 0.000 0.828 36 A CB 0.564 19.476 19.000 -0.147 0.000 1.111 36 A HN 0.934 nan 8.150 nan 0.000 0.498 37 A N 0.162 122.894 122.820 -0.147 0.000 1.933 37 A HA -0.126 4.195 4.320 0.001 0.000 0.218 37 A C 1.331 178.841 177.584 -0.125 0.000 1.175 37 A CA 1.850 53.812 52.037 -0.125 0.000 0.628 37 A CB -0.624 18.324 19.000 -0.086 0.000 0.814 37 A HN 0.852 nan 8.150 nan 0.000 0.444 38 D N -1.316 119.013 120.400 -0.118 0.000 2.323 38 D HA 0.039 4.680 4.640 0.001 0.000 0.239 38 D C -0.634 175.579 176.300 -0.145 0.000 1.129 38 D CA 0.652 54.588 54.000 -0.107 0.000 0.865 38 D CB -0.406 40.347 40.800 -0.078 0.000 0.913 38 D HN 0.302 nan 8.370 nan 0.000 0.517 39 D N 0.463 120.738 120.400 -0.209 0.000 2.911 39 D HA -0.146 4.494 4.640 0.001 0.000 0.227 39 D C -0.204 175.869 176.300 -0.379 0.000 1.164 39 D CA 1.437 55.255 54.000 -0.304 0.000 0.782 39 D CB -1.724 38.942 40.800 -0.223 0.000 1.094 39 D HN 0.552 nan 8.370 nan 0.000 0.425 40 T N -3.595 110.770 114.554 -0.314 0.000 2.928 40 T HA 0.527 4.878 4.350 0.001 0.000 0.284 40 T C 0.140 174.637 174.700 -0.339 0.000 1.008 40 T CA -0.804 61.146 62.100 -0.251 0.000 1.057 40 T CB 1.098 69.909 68.868 -0.096 0.000 1.018 40 T HN 0.161 nan 8.240 nan 0.000 0.493 41 W N 1.663 122.931 121.300 -0.054 0.000 2.433 41 W HA 0.353 5.013 4.660 0.001 0.000 0.331 41 W C 0.491 177.073 176.519 0.105 0.000 1.110 41 W CA -0.657 56.673 57.345 -0.025 0.000 1.450 41 W CB 0.243 29.591 29.460 -0.186 0.000 1.348 41 W HN 0.638 nan 8.180 nan 0.000 0.415 42 E N 4.443 124.837 120.200 0.323 0.000 2.289 42 E HA 0.155 4.505 4.350 0.001 0.000 0.278 42 E C -2.099 174.771 176.600 0.452 0.000 1.032 42 E CA -1.937 54.648 56.400 0.308 0.000 0.854 42 E CB 0.732 30.533 29.700 0.168 0.000 1.046 42 E HN -0.055 nan 8.360 nan 0.000 0.409 43 P HA -0.081 nan 4.420 nan 0.000 0.263 43 P C -0.753 176.654 177.300 0.178 0.000 1.195 43 P CA 0.469 63.691 63.100 0.203 0.000 0.762 43 P CB 0.282 32.072 31.700 0.150 0.000 0.799 44 F N 4.030 123.944 119.950 -0.059 0.000 2.514 44 F HA 0.564 5.092 4.527 0.002 0.000 0.281 44 F C 0.356 176.139 175.800 -0.028 0.000 1.060 44 F CA 0.625 58.642 58.000 0.028 0.000 1.397 44 F CB 0.400 39.498 39.000 0.164 0.000 1.129 44 F HN 0.369 nan 8.300 nan 0.000 0.620 45 A N -0.509 122.268 122.820 -0.071 0.000 2.567 45 A HA 0.624 4.945 4.320 0.001 0.000 0.291 45 A C -1.083 176.388 177.584 -0.188 0.000 1.048 45 A CA 0.014 51.937 52.037 -0.190 0.000 0.661 45 A CB 0.405 19.274 19.000 -0.219 0.000 1.288 45 A HN 0.556 nan 8.150 nan 0.000 0.424 46 S N -0.924 114.642 115.700 -0.223 0.000 2.615 46 S HA 0.988 5.458 4.470 0.001 0.000 0.269 46 S C -0.165 174.277 174.600 -0.264 0.000 1.161 46 S CA 0.174 58.176 58.200 -0.331 0.000 0.817 46 S CB 1.041 63.902 63.200 -0.566 0.000 1.131 46 S HN 2.772 nan 8.310 nan 0.000 0.467 47 G N 0.197 108.824 108.800 -0.289 0.000 2.341 47 G HA2 0.551 4.512 3.960 0.001 0.000 0.299 47 G HA3 0.551 4.512 3.960 0.001 0.000 0.299 47 G C -2.343 172.454 174.900 -0.173 0.000 1.274 47 G CA -0.869 44.116 45.100 -0.191 0.000 0.853 47 G HN 0.751 nan 8.290 nan 0.000 0.493 48 K N 0.070 120.399 120.400 -0.119 0.000 2.375 48 K HA 0.652 4.973 4.320 0.001 0.000 0.249 48 K C 0.052 176.598 176.600 -0.090 0.000 0.942 48 K CA -0.617 55.613 56.287 -0.095 0.000 0.806 48 K CB 2.146 34.607 32.500 -0.064 0.000 1.227 48 K HN 0.819 nan 8.250 nan 0.000 0.430 49 T N -1.003 113.494 114.554 -0.095 0.000 2.898 49 T HA 0.152 4.503 4.350 0.001 0.000 0.301 49 T C 0.722 175.385 174.700 -0.062 0.000 1.049 49 T CA -0.699 61.342 62.100 -0.100 0.000 1.095 49 T CB 0.986 69.778 68.868 -0.127 0.000 0.976 49 T HN 0.566 nan 8.240 nan 0.000 0.539 50 S N 1.345 117.016 115.700 -0.048 0.000 2.646 50 S HA 0.276 4.747 4.470 0.001 0.000 0.273 50 S C 1.107 175.699 174.600 -0.015 0.000 1.168 50 S CA -0.853 57.337 58.200 -0.017 0.000 1.013 50 S CB 0.399 63.608 63.200 0.015 0.000 1.098 50 S HN 0.721 nan 8.310 nan 0.000 0.544 51 E N 0.833 121.032 120.200 -0.002 0.000 2.265 51 E HA -0.067 4.284 4.350 0.001 0.000 0.196 51 E C 1.874 178.474 176.600 -0.000 0.000 0.996 51 E CA 1.306 57.707 56.400 0.001 0.000 0.832 51 E CB -0.432 29.271 29.700 0.004 0.000 0.756 51 E HN 0.749 nan 8.360 nan 0.000 0.491 52 S N -1.250 114.451 115.700 0.002 0.000 2.577 52 S HA 0.281 4.752 4.470 0.001 0.000 0.219 52 S C 1.473 176.061 174.600 -0.020 0.000 0.962 52 S CA 0.418 58.619 58.200 0.002 0.000 0.921 52 S CB 0.464 63.678 63.200 0.024 0.000 0.789 52 S HN 0.239 nan 8.310 nan 0.000 0.497 53 G N 0.697 109.472 108.800 -0.042 0.000 2.148 53 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 53 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 53 G C -0.303 174.530 174.900 -0.111 0.000 0.981 53 G CA 0.244 45.294 45.100 -0.084 0.000 0.670 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -0.872 119.264 120.200 -0.107 0.000 2.202 54 E HA 0.683 5.034 4.350 0.001 0.000 0.272 54 E C -0.760 175.670 176.600 -0.284 0.000 0.951 54 E CA -1.037 55.230 56.400 -0.221 0.000 0.813 54 E CB 2.153 31.729 29.700 -0.208 0.000 1.151 54 E HN 0.179 nan 8.360 nan 0.000 0.398 55 L N 3.552 124.529 121.223 -0.410 0.000 2.372 55 L HA 0.314 4.655 4.340 0.001 0.000 0.273 55 L C -1.288 175.340 176.870 -0.403 0.000 0.989 55 L CA -0.282 54.378 54.840 -0.301 0.000 0.841 55 L CB 0.570 42.511 42.059 -0.196 0.000 1.225 55 L HN 0.577 nan 8.230 nan 0.000 0.414 56 H N 3.024 122.055 119.070 -0.065 0.000 2.754 56 H HA 0.570 5.127 4.556 0.001 0.000 0.352 56 H C 0.697 175.982 175.328 -0.071 0.000 1.213 56 H CA -0.339 55.671 56.048 -0.063 0.000 1.244 56 H CB 1.766 31.497 29.762 -0.051 0.000 1.843 56 H HN 0.730 nan 8.280 nan 0.000 0.587 57 G N 0.531 109.374 108.800 0.071 0.000 2.168 57 G HA2 -0.276 3.685 3.960 0.001 0.000 0.257 57 G HA3 -0.276 3.685 3.960 0.001 0.000 0.257 57 G C 1.023 175.891 174.900 -0.053 0.000 0.997 57 G CA 0.670 45.770 45.100 -0.002 0.000 0.708 57 G HN 0.516 nan 8.290 nan 0.000 0.520 58 L N -1.173 120.005 121.223 -0.075 0.000 2.093 58 L HA 0.168 4.509 4.340 0.001 0.000 0.208 58 L C 1.791 178.581 176.870 -0.133 0.000 1.085 58 L CA 1.965 56.739 54.840 -0.109 0.000 0.755 58 L CB -0.117 41.878 42.059 -0.107 0.000 0.904 58 L HN 0.479 nan 8.230 nan 0.000 0.435 59 T N -2.405 112.079 114.554 -0.116 0.000 2.645 59 T HA 0.438 4.788 4.350 0.001 0.000 0.300 59 T C -0.847 173.831 174.700 -0.037 0.000 1.210 59 T CA -0.093 61.949 62.100 -0.097 0.000 1.034 59 T CB 1.658 70.529 68.868 0.004 0.000 1.537 59 T HN 0.190 nan 8.240 nan 0.000 0.492 60 T N -1.167 113.410 114.554 0.039 0.000 2.907 60 T HA 0.559 4.910 4.350 0.001 0.000 0.290 60 T C 0.746 175.548 174.700 0.169 0.000 1.066 60 T CA -0.627 61.516 62.100 0.073 0.000 1.012 60 T CB 1.610 70.510 68.868 0.054 0.000 1.184 60 T HN 0.618 nan 8.240 nan 0.000 0.522 61 E N 0.287 120.577 120.200 0.149 0.000 2.110 61 E HA -0.136 4.215 4.350 0.001 0.000 0.193 61 E C 1.877 178.592 176.600 0.191 0.000 0.988 61 E CA 1.326 57.841 56.400 0.192 0.000 0.804 61 E CB 0.014 29.792 29.700 0.130 0.000 0.745 61 E HN 0.742 nan 8.360 nan 0.000 0.458 62 E N 0.708 120.994 120.200 0.143 0.000 2.072 62 E HA -0.193 4.158 4.350 0.001 0.000 0.191 62 E C 2.081 178.784 176.600 0.171 0.000 0.985 62 E CA 0.795 57.271 56.400 0.127 0.000 0.801 62 E CB 0.030 29.781 29.700 0.086 0.000 0.750 62 E HN 0.238 nan 8.360 nan 0.000 0.452 63 E N 0.175 120.498 120.200 0.206 0.000 2.107 63 E HA -0.130 4.221 4.350 0.001 0.000 0.191 63 E C 0.290 177.204 176.600 0.524 0.000 0.982 63 E CA 0.151 56.721 56.400 0.283 0.000 0.809 63 E CB 0.074 29.877 29.700 0.172 0.000 0.756 63 E HN 0.045 nan 8.360 nan 0.000 0.459 64 F N 3.306 123.443 119.950 0.312 0.000 2.678 64 F HA 0.086 4.614 4.527 0.002 0.000 0.358 64 F C 0.179 176.077 175.800 0.164 0.000 1.256 64 F CA -0.912 57.239 58.000 0.251 0.000 1.278 64 F CB -0.652 38.428 39.000 0.134 0.000 1.681 64 F HN -0.204 nan 8.300 nan 0.000 0.661 65 V N 0.375 120.380 119.914 0.151 0.000 3.441 65 V HA 0.314 4.435 4.120 0.001 0.000 0.300 65 V C 0.631 176.675 176.094 -0.084 0.000 1.062 65 V CA -1.177 61.140 62.300 0.028 0.000 1.064 65 V CB 0.403 32.272 31.823 0.076 0.000 1.197 65 V HN 0.389 nan 8.190 nan 0.000 0.451 66 E N 0.439 120.599 120.200 -0.067 0.000 2.436 66 E HA 0.472 4.823 4.350 0.001 0.000 0.262 66 E C 0.278 176.817 176.600 -0.101 0.000 1.063 66 E CA 0.993 57.345 56.400 -0.081 0.000 0.944 66 E CB 0.623 30.290 29.700 -0.054 0.000 0.950 66 E HN 1.211 nan 8.360 nan 0.000 0.444 67 G N 1.121 109.843 108.800 -0.129 0.000 2.336 67 G HA2 0.172 4.133 3.960 0.001 0.000 0.300 67 G HA3 0.172 4.133 3.960 0.001 0.000 0.300 67 G C -1.380 173.323 174.900 -0.329 0.000 1.375 67 G CA -1.064 43.857 45.100 -0.299 0.000 0.885 67 G HN 0.388 nan 8.290 nan 0.000 0.599 68 I N 1.071 121.393 120.570 -0.413 0.000 2.312 68 I HA 0.423 4.594 4.170 0.001 0.000 0.290 68 I C -0.686 175.233 176.117 -0.330 0.000 1.008 68 I CA -0.594 60.547 61.300 -0.264 0.000 1.226 68 I CB 0.993 38.914 38.000 -0.132 0.000 1.371 68 I HN 0.385 nan 8.210 nan 0.000 0.468 69 Y N 5.113 125.206 120.300 -0.346 0.000 2.457 69 Y HA 0.492 5.043 4.550 0.001 0.000 0.333 69 Y C 0.118 175.885 175.900 -0.221 0.000 1.119 69 Y CA -0.808 57.122 58.100 -0.283 0.000 1.143 69 Y CB 1.633 39.714 38.460 -0.632 0.000 1.230 69 Y HN 0.382 nan 8.280 nan 0.000 0.469 70 K N 1.688 122.103 120.400 0.025 0.000 2.502 70 K HA 0.638 4.959 4.320 0.001 0.000 0.254 70 K C -2.151 174.511 176.600 0.103 0.000 0.947 70 K CA -0.520 55.678 56.287 -0.147 0.000 0.834 70 K CB 1.225 33.236 32.500 -0.814 0.000 1.112 70 K HN 0.532 nan 8.250 nan 0.000 0.427 71 V N 4.305 124.304 119.914 0.141 0.000 2.328 71 V HA 0.232 4.353 4.120 0.001 0.000 0.278 71 V C -0.335 175.796 176.094 0.061 0.000 1.021 71 V CA -0.626 61.753 62.300 0.132 0.000 0.838 71 V CB 1.148 33.065 31.823 0.157 0.000 0.999 71 V HN 0.799 nan 8.190 nan 0.000 0.447 72 E N 5.819 126.058 120.200 0.064 0.000 2.092 72 E HA 0.473 4.824 4.350 0.001 0.000 0.271 72 E C -1.049 175.541 176.600 -0.018 0.000 0.919 72 E CA -0.578 55.797 56.400 -0.043 0.000 0.760 72 E CB 1.043 30.702 29.700 -0.069 0.000 1.106 72 E HN 0.665 nan 8.360 nan 0.000 0.408 73 I N 3.898 124.439 120.570 -0.050 0.000 2.315 73 I HA 0.092 4.263 4.170 0.001 0.000 0.291 73 I C 0.112 176.226 176.117 -0.004 0.000 1.006 73 I CA -0.655 60.617 61.300 -0.046 0.000 1.265 73 I CB 1.134 39.071 38.000 -0.106 0.000 1.387 73 I HN 0.493 nan 8.210 nan 0.000 0.475 74 D N 5.145 125.563 120.400 0.030 0.000 2.600 74 D HA -0.009 4.632 4.640 0.001 0.000 0.226 74 D C 1.517 177.852 176.300 0.059 0.000 1.119 74 D CA -0.034 54.012 54.000 0.077 0.000 1.051 74 D CB 0.491 41.348 40.800 0.095 0.000 1.106 74 D HN 0.668 nan 8.370 nan 0.000 0.491 75 T N -0.409 114.180 114.554 0.059 0.000 2.951 75 T HA -0.141 4.210 4.350 0.001 0.000 0.268 75 T C 1.793 176.629 174.700 0.227 0.000 1.073 75 T CA 0.734 62.881 62.100 0.078 0.000 1.134 75 T CB 0.056 68.984 68.868 0.100 0.000 0.884 75 T HN 0.254 nan 8.240 nan 0.000 0.479 76 K N 1.209 121.734 120.400 0.207 0.000 2.002 76 K HA -0.070 4.251 4.320 0.001 0.000 0.209 76 K C 2.557 179.262 176.600 0.174 0.000 1.048 76 K CA 1.543 57.955 56.287 0.208 0.000 0.930 76 K CB -0.350 32.222 32.500 0.120 0.000 0.714 76 K HN 0.315 nan 8.250 nan 0.000 0.438 77 S N -0.046 115.728 115.700 0.122 0.000 2.399 77 S HA -0.170 4.300 4.470 0.001 0.000 0.231 77 S C 1.559 176.197 174.600 0.062 0.000 1.022 77 S CA 1.199 59.449 58.200 0.084 0.000 0.983 77 S CB -0.448 62.793 63.200 0.069 0.000 0.803 77 S HN 0.416 nan 8.310 nan 0.000 0.480 78 Y N 0.783 121.036 120.300 -0.078 0.000 2.114 78 Y HA -0.186 4.365 4.550 0.002 0.000 0.284 78 Y C 1.835 177.612 175.900 -0.206 0.000 1.143 78 Y CA 1.358 59.325 58.100 -0.222 0.000 1.135 78 Y CB -0.526 37.682 38.460 -0.420 0.000 0.980 78 Y HN 0.283 nan 8.280 nan 0.000 0.499 79 W N 0.636 121.960 121.300 0.039 0.000 2.418 79 W HA -0.071 4.590 4.660 0.001 0.000 0.292 79 W C 2.397 178.877 176.519 -0.065 0.000 1.213 79 W CA 1.027 58.351 57.345 -0.034 0.000 1.283 79 W CB -0.138 29.370 29.460 0.079 0.000 1.119 79 W HN -0.117 nan 8.180 nan 0.000 0.542 80 K N 0.217 120.722 120.400 0.175 0.000 2.097 80 K HA -0.121 4.200 4.320 0.001 0.000 0.206 80 K C 2.221 178.839 176.600 0.029 0.000 1.049 80 K CA 1.375 57.719 56.287 0.094 0.000 0.933 80 K CB -0.513 32.031 32.500 0.074 0.000 0.717 80 K HN 0.096 nan 8.250 nan 0.000 0.442 81 A N 1.047 123.849 122.820 -0.029 0.000 2.070 81 A HA -0.089 4.232 4.320 0.001 0.000 0.220 81 A C 1.797 179.333 177.584 -0.080 0.000 1.159 81 A CA 1.134 53.130 52.037 -0.067 0.000 0.656 81 A CB -0.383 18.550 19.000 -0.111 0.000 0.800 81 A HN 0.188 nan 8.150 nan 0.000 0.453 82 L N -1.378 119.792 121.223 -0.089 0.000 2.611 82 L HA 0.239 4.580 4.340 0.001 0.000 0.229 82 L C 1.519 178.412 176.870 0.037 0.000 1.137 82 L CA 0.449 55.262 54.840 -0.046 0.000 0.901 82 L CB -0.136 41.886 42.059 -0.061 0.000 1.098 82 L HN 0.545 nan 8.230 nan 0.000 0.456 83 G N 1.046 109.873 108.800 0.044 0.000 2.136 83 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 83 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 83 G C 0.052 174.998 174.900 0.076 0.000 0.989 83 G CA -0.129 45.002 45.100 0.052 0.000 0.682 83 G HN 0.304 nan 8.290 nan 0.000 0.522 84 I N 1.030 121.672 120.570 0.121 0.000 2.474 84 I HA 0.429 4.600 4.170 0.001 0.000 0.294 84 I C 0.118 176.299 176.117 0.108 0.000 1.005 84 I CA -0.788 60.581 61.300 0.116 0.000 1.113 84 I CB 2.149 40.234 38.000 0.142 0.000 1.289 84 I HN 0.018 nan 8.210 nan 0.000 0.436 85 S N 7.420 123.157 115.700 0.060 0.000 2.415 85 S HA 0.327 4.798 4.470 0.001 0.000 0.313 85 S C -2.071 172.502 174.600 -0.046 0.000 1.067 85 S CA -1.052 57.168 58.200 0.034 0.000 1.099 85 S CB 0.209 63.431 63.200 0.036 0.000 0.991 85 S HN 0.434 nan 8.310 nan 0.000 0.491 86 P HA 0.225 nan 4.420 nan 0.000 0.276 86 P C 0.511 177.602 177.300 -0.349 0.000 1.261 86 P CA -0.657 62.287 63.100 -0.259 0.000 0.800 86 P CB 0.710 32.400 31.700 -0.018 0.000 1.066 87 F N 0.773 120.270 119.950 -0.755 0.000 2.118 87 F HA 0.011 4.539 4.527 0.001 0.000 0.293 87 F C 1.029 176.574 175.800 -0.425 0.000 1.102 87 F CA 0.892 58.463 58.000 -0.715 0.000 1.247 87 F CB -0.713 37.706 39.000 -0.968 0.000 1.017 87 F HN 0.300 nan 8.300 nan 0.000 0.475 88 H N 0.681 119.724 119.070 -0.045 0.000 2.629 88 H HA 0.126 4.683 4.556 0.001 0.000 0.357 88 H C 1.199 176.434 175.328 -0.154 0.000 1.121 88 H CA -0.009 55.987 56.048 -0.087 0.000 1.406 88 H CB 0.613 30.466 29.762 0.152 0.000 1.456 88 H HN 0.104 nan 8.280 nan 0.000 0.579 89 E N 1.415 121.518 120.200 -0.162 0.000 2.152 89 E HA -0.050 4.301 4.350 0.001 0.000 0.192 89 E C -0.054 176.494 176.600 -0.086 0.000 0.983 89 E CA 1.045 57.328 56.400 -0.194 0.000 0.818 89 E CB 0.100 29.592 29.700 -0.347 0.000 0.758 89 E HN 0.812 nan 8.360 nan 0.000 0.467 90 H N -3.280 115.812 119.070 0.037 0.000 2.876 90 H HA 0.592 5.148 4.556 0.001 0.000 0.284 90 H C -1.493 173.717 175.328 -0.197 0.000 1.445 90 H CA -0.681 55.339 56.048 -0.046 0.000 1.141 90 H CB 0.598 30.336 29.762 -0.039 0.000 1.816 90 H HN -0.050 nan 8.280 nan 0.000 0.511 91 A N 0.790 123.540 122.820 -0.116 0.000 2.285 91 A HA 0.551 4.872 4.320 0.001 0.000 0.310 91 A C -0.701 176.828 177.584 -0.091 0.000 1.266 91 A CA -0.482 51.253 52.037 -0.504 0.000 0.832 91 A CB 0.117 18.521 19.000 -0.994 0.000 1.163 91 A HN 0.725 nan 8.150 nan 0.000 0.499 92 E N 2.094 122.340 120.200 0.078 0.000 2.155 92 E HA 0.554 4.904 4.350 0.001 0.000 0.264 92 E C -1.285 175.371 176.600 0.093 0.000 0.886 92 E CA -0.753 55.681 56.400 0.057 0.000 0.752 92 E CB 1.696 31.405 29.700 0.015 0.000 1.133 92 E HN 0.186 nan 8.360 nan 0.000 0.414 93 V N 3.945 123.920 119.914 0.102 0.000 2.432 93 V HA 0.265 4.386 4.120 0.001 0.000 0.275 93 V C -0.179 176.061 176.094 0.244 0.000 1.043 93 V CA -0.691 61.712 62.300 0.171 0.000 0.925 93 V CB 1.288 33.207 31.823 0.160 0.000 0.985 93 V HN 0.614 nan 8.190 nan 0.000 0.466 94 V N 6.599 126.663 119.914 0.251 0.000 2.540 94 V HA 0.745 4.866 4.120 0.001 0.000 0.302 94 V C -0.555 175.764 176.094 0.374 0.000 1.035 94 V CA -0.517 61.919 62.300 0.227 0.000 0.873 94 V CB 1.318 33.214 31.823 0.121 0.000 0.992 94 V HN 0.845 nan 8.190 nan 0.000 0.428 95 F N 0.901 120.921 119.950 0.117 0.000 2.719 95 F HA 0.712 5.240 4.527 0.001 0.000 0.309 95 F C -0.534 175.326 175.800 0.099 0.000 1.138 95 F CA -0.898 57.157 58.000 0.092 0.000 0.943 95 F CB 1.176 40.208 39.000 0.054 0.000 1.304 95 F HN 0.253 nan 8.300 nan 0.000 0.445 96 T N 2.129 116.769 114.554 0.142 0.000 2.856 96 T HA 0.749 5.100 4.350 0.001 0.000 0.292 96 T C -0.210 174.554 174.700 0.108 0.000 0.980 96 T CA 0.043 62.163 62.100 0.034 0.000 1.091 96 T CB 1.101 70.004 68.868 0.059 0.000 0.936 96 T HN 0.948 nan 8.240 nan 0.000 0.503 97 A N 3.207 126.008 122.820 -0.033 0.000 2.374 97 A HA 0.686 5.007 4.320 0.001 0.000 0.317 97 A C 0.437 177.991 177.584 -0.050 0.000 1.094 97 A CA -0.927 51.069 52.037 -0.069 0.000 0.765 97 A CB 0.565 19.242 19.000 -0.539 0.000 1.268 97 A HN 0.839 nan 8.150 nan 0.000 0.438 98 N N 0.892 119.659 118.700 0.112 0.000 2.725 98 N HA -0.176 4.565 4.740 0.001 0.000 0.249 98 N C 0.164 175.695 175.510 0.035 0.000 1.103 98 N CA 1.272 54.359 53.050 0.061 0.000 0.707 98 N CB -0.739 37.708 38.487 -0.066 0.000 1.043 98 N HN 0.926 nan 8.380 nan 0.000 0.553 99 D N -1.446 118.989 120.400 0.059 0.000 2.340 99 D HA 0.037 4.678 4.640 0.001 0.000 0.220 99 D C 0.251 176.573 176.300 0.037 0.000 1.039 99 D CA 0.281 54.302 54.000 0.035 0.000 0.866 99 D CB 0.092 40.912 40.800 0.034 0.000 0.913 99 D HN 0.098 nan 8.370 nan 0.000 0.523 100 S N -0.300 115.429 115.700 0.048 0.000 2.902 100 S HA 0.559 5.029 4.470 0.001 0.000 0.250 100 S C 0.296 174.917 174.600 0.034 0.000 1.046 100 S CA -0.099 58.123 58.200 0.037 0.000 1.069 100 S CB 0.919 64.143 63.200 0.039 0.000 0.967 100 S HN 0.747 nan 8.310 nan 0.000 0.530 101 G N 3.036 111.857 108.800 0.035 0.000 2.612 101 G HA2 -0.080 3.881 3.960 0.001 0.000 0.686 101 G HA3 -0.080 3.881 3.960 0.001 0.000 0.686 101 G C -3.420 171.509 174.900 0.050 0.000 1.274 101 G CA -1.275 43.846 45.100 0.034 0.000 0.849 101 G HN 0.078 nan 8.290 nan 0.000 0.595 102 P HA 0.329 nan 4.420 nan 0.000 0.267 102 P C -0.356 176.986 177.300 0.071 0.000 1.205 102 P CA 0.244 63.396 63.100 0.087 0.000 0.765 102 P CB 0.787 32.541 31.700 0.090 0.000 0.828 103 R N 2.708 123.268 120.500 0.100 0.000 2.888 103 R HA 0.504 4.845 4.340 0.001 0.000 0.264 103 R C 0.244 176.495 176.300 -0.082 0.000 1.045 103 R CA -1.081 54.963 56.100 -0.093 0.000 0.962 103 R CB 1.854 31.939 30.300 -0.358 0.000 1.210 103 R HN 0.494 nan 8.270 nan 0.000 0.479 104 R N 1.081 121.448 120.500 -0.222 0.000 2.338 104 R HA 0.407 4.747 4.340 0.001 0.000 0.317 104 R C -0.916 175.216 176.300 -0.281 0.000 0.968 104 R CA -0.416 55.627 56.100 -0.094 0.000 0.849 104 R CB 1.144 31.417 30.300 -0.045 0.000 1.128 104 R HN 0.459 nan 8.270 nan 0.000 0.448 105 Y N 0.439 120.771 120.300 0.053 0.000 2.364 105 Y HA 0.312 4.863 4.550 0.001 0.000 0.340 105 Y C 0.231 176.094 175.900 -0.062 0.000 0.975 105 Y CA -0.697 57.397 58.100 -0.010 0.000 1.089 105 Y CB 2.528 40.995 38.460 0.012 0.000 1.192 105 Y HN 0.370 nan 8.280 nan 0.000 0.454 106 T N 5.243 119.828 114.554 0.050 0.000 2.815 106 T HA 0.450 4.801 4.350 0.001 0.000 0.289 106 T C -0.597 174.082 174.700 -0.035 0.000 1.000 106 T CA -0.534 61.562 62.100 -0.006 0.000 0.958 106 T CB 0.316 69.172 68.868 -0.019 0.000 0.944 106 T HN 0.280 nan 8.240 nan 0.000 0.442 107 I N 3.476 124.010 120.570 -0.059 0.000 2.297 107 I HA 0.520 4.691 4.170 0.001 0.000 0.291 107 I C 0.510 176.590 176.117 -0.062 0.000 1.033 107 I CA -0.867 60.386 61.300 -0.078 0.000 1.253 107 I CB 0.452 38.398 38.000 -0.090 0.000 1.396 107 I HN 0.629 nan 8.210 nan 0.000 0.476 108 A N 5.871 128.665 122.820 -0.044 0.000 2.304 108 A HA 0.864 5.185 4.320 0.001 0.000 0.323 108 A C -0.167 177.408 177.584 -0.014 0.000 1.195 108 A CA -0.512 51.504 52.037 -0.036 0.000 0.826 108 A CB 1.117 20.102 19.000 -0.024 0.000 1.184 108 A HN 0.796 nan 8.150 nan 0.000 0.496 109 A N 2.205 125.012 122.820 -0.023 0.000 2.335 109 A HA 0.624 4.945 4.320 0.001 0.000 0.304 109 A C -1.091 176.501 177.584 0.013 0.000 1.118 109 A CA -0.425 51.617 52.037 0.008 0.000 0.757 109 A CB 0.816 19.792 19.000 -0.041 0.000 1.188 109 A HN 1.335 nan 8.150 nan 0.000 0.460 110 L N 4.046 125.313 121.223 0.074 0.000 2.262 110 L HA 0.619 4.960 4.340 0.001 0.000 0.288 110 L C -0.942 176.029 176.870 0.169 0.000 1.035 110 L CA -0.157 54.736 54.840 0.089 0.000 0.820 110 L CB 0.510 42.619 42.059 0.083 0.000 1.204 110 L HN 0.620 nan 8.230 nan 0.000 0.424 111 L N 4.116 125.449 121.223 0.184 0.000 2.334 111 L HA 0.747 5.088 4.340 0.001 0.000 0.275 111 L C 0.074 177.290 176.870 0.576 0.000 1.036 111 L CA -0.430 54.632 54.840 0.370 0.000 0.807 111 L CB 1.693 43.929 42.059 0.295 0.000 1.231 111 L HN 0.616 nan 8.230 nan 0.000 0.438 112 S N 0.662 116.709 115.700 0.578 0.000 2.570 112 S HA 0.374 4.844 4.470 0.001 0.000 0.270 112 S C -2.190 172.315 174.600 -0.158 0.000 1.149 112 S CA -0.746 57.604 58.200 0.250 0.000 0.837 112 S CB 2.350 65.641 63.200 0.151 0.000 1.124 112 S HN 0.331 nan 8.310 nan 0.000 0.465 113 P HA -0.083 nan 4.420 nan 0.000 0.216 113 P C 0.093 177.209 177.300 -0.307 0.000 1.153 113 P CA 1.516 64.115 63.100 -0.837 0.000 0.858 113 P CB 0.045 31.444 31.700 -0.502 0.000 0.789 114 Y N -1.863 118.365 120.300 -0.121 0.000 2.681 114 Y HA 0.500 5.051 4.550 0.001 0.000 0.267 114 Y C 0.597 176.535 175.900 0.063 0.000 1.166 114 Y CA -0.114 57.956 58.100 -0.051 0.000 1.209 114 Y CB 0.490 38.854 38.460 -0.160 0.000 1.161 114 Y HN -0.164 nan 8.280 nan 0.000 0.534 115 S N 0.199 116.093 115.700 0.323 0.000 2.558 115 S HA 0.615 5.086 4.470 0.001 0.000 0.277 115 S C -1.912 172.879 174.600 0.318 0.000 1.143 115 S CA -0.561 57.810 58.200 0.285 0.000 0.865 115 S CB 0.672 63.943 63.200 0.119 0.000 1.102 115 S HN 0.217 nan 8.310 nan 0.000 0.454 116 Y N -0.090 120.258 120.300 0.079 0.000 2.581 116 Y HA 0.843 5.394 4.550 0.002 0.000 0.337 116 Y C -1.015 174.889 175.900 0.007 0.000 1.108 116 Y CA -0.876 57.243 58.100 0.033 0.000 1.033 116 Y CB 1.047 39.491 38.460 -0.026 0.000 1.318 116 Y HN 0.478 nan 8.280 nan 0.000 0.459 117 S N 1.270 117.066 115.700 0.160 0.000 2.542 117 S HA 0.718 5.189 4.470 0.001 0.000 0.293 117 S C -1.093 173.600 174.600 0.154 0.000 1.089 117 S CA -0.867 57.370 58.200 0.063 0.000 0.961 117 S CB 1.893 65.118 63.200 0.043 0.000 1.062 117 S HN 0.833 nan 8.310 nan 0.000 0.483 118 T N 1.854 116.473 114.554 0.109 0.000 2.879 118 T HA 0.657 5.007 4.350 0.001 0.000 0.290 118 T C -1.150 173.574 174.700 0.040 0.000 0.993 118 T CA -0.262 61.898 62.100 0.099 0.000 0.975 118 T CB 0.991 69.946 68.868 0.145 0.000 0.981 118 T HN 0.564 nan 8.240 nan 0.000 0.439 119 T N 3.297 117.860 114.554 0.016 0.000 2.876 119 T HA 0.781 5.131 4.350 0.001 0.000 0.289 119 T C -0.740 173.945 174.700 -0.026 0.000 1.014 119 T CA -0.699 61.400 62.100 -0.002 0.000 0.986 119 T CB 1.624 70.492 68.868 -0.001 0.000 1.021 119 T HN 0.832 nan 8.240 nan 0.000 0.458 120 A N 2.145 124.945 122.820 -0.033 0.000 2.304 120 A HA 0.713 5.033 4.320 0.001 0.000 0.314 120 A C -0.597 176.968 177.584 -0.031 0.000 1.187 120 A CA -0.628 51.379 52.037 -0.051 0.000 0.810 120 A CB 0.746 19.697 19.000 -0.083 0.000 1.183 120 A HN 0.673 nan 8.150 nan 0.000 0.487 121 V N 4.034 123.928 119.914 -0.033 0.000 2.311 121 V HA 0.341 4.462 4.120 0.001 0.000 0.275 121 V C -0.367 175.686 176.094 -0.069 0.000 1.022 121 V CA -0.361 61.916 62.300 -0.039 0.000 0.830 121 V CB 1.164 32.968 31.823 -0.032 0.000 1.012 121 V HN 0.618 nan 8.190 nan 0.000 0.452 122 V N 4.858 124.712 119.914 -0.101 0.000 2.384 122 V HA 0.629 4.750 4.120 0.001 0.000 0.287 122 V C 0.336 176.321 176.094 -0.181 0.000 1.020 122 V CA -0.359 61.807 62.300 -0.223 0.000 0.850 122 V CB 1.799 33.474 31.823 -0.247 0.000 0.987 122 V HN 0.957 nan 8.190 nan 0.000 0.436 123 T N 0.956 115.392 114.554 -0.196 0.000 2.908 123 T HA 0.494 4.844 4.350 0.001 0.000 0.290 123 T C -0.473 174.152 174.700 -0.125 0.000 1.034 123 T CA -0.852 61.175 62.100 -0.123 0.000 1.010 123 T CB 1.609 70.431 68.868 -0.077 0.000 1.068 123 T HN 0.488 nan 8.240 nan 0.000 0.481 124 N N 2.887 121.541 118.700 -0.078 0.000 2.408 124 N HA 0.389 5.130 4.740 0.001 0.000 0.257 124 N C -1.590 173.900 175.510 -0.034 0.000 1.064 124 N CA -1.389 51.628 53.050 -0.055 0.000 0.952 124 N CB 0.563 39.029 38.487 -0.035 0.000 1.093 124 N HN 0.543 nan 8.380 nan 0.000 0.490 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 125 P CB 0.000 31.709 31.700 0.015 0.000 0.726