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 2zp9_1_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVI 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.613 174.600 0.021 0.000 1.055 7 S CA 0.000 58.230 58.200 0.050 0.000 1.107 7 S CB 0.000 63.243 63.200 0.071 0.000 0.593 8 D N 3.409 123.837 120.400 0.046 0.000 2.225 8 D HA 0.732 5.372 4.640 0.001 0.000 0.249 8 D C -0.146 176.167 176.300 0.021 0.000 1.052 8 D CA 0.163 54.143 54.000 -0.034 0.000 0.909 8 D CB 1.130 41.956 40.800 0.044 0.000 1.186 8 D HN 0.460 nan 8.370 nan 0.000 0.431 9 F N -0.732 119.172 119.950 -0.077 0.000 2.645 9 F HA 0.652 5.181 4.527 0.002 0.000 0.310 9 F C -1.556 174.130 175.800 -0.190 0.000 1.102 9 F CA -1.225 56.677 58.000 -0.163 0.000 0.952 9 F CB 0.540 39.482 39.000 -0.097 0.000 1.326 9 F HN 0.019 nan 8.300 nan 0.000 0.456 10 V N 2.560 122.559 119.914 0.140 0.000 2.555 10 V HA 0.585 4.705 4.120 0.001 0.000 0.302 10 V C -0.590 175.564 176.094 0.100 0.000 1.038 10 V CA -0.965 61.365 62.300 0.051 0.000 0.887 10 V CB 1.668 33.413 31.823 -0.131 0.000 0.991 10 V HN 0.779 nan 8.190 nan 0.000 0.434 11 V N 6.191 126.171 119.914 0.109 0.000 2.383 11 V HA 0.462 4.582 4.120 0.001 0.000 0.275 11 V C -0.367 175.749 176.094 0.037 0.000 1.036 11 V CA -0.199 62.139 62.300 0.062 0.000 0.889 11 V CB 1.258 33.149 31.823 0.113 0.000 0.985 11 V HN 0.670 nan 8.190 nan 0.000 0.459 12 I N 5.355 125.941 120.570 0.027 0.000 2.410 12 I HA 0.442 4.612 4.170 0.001 0.000 0.286 12 I C -0.143 176.012 176.117 0.062 0.000 1.009 12 I CA -0.251 61.071 61.300 0.036 0.000 1.111 12 I CB 1.600 39.603 38.000 0.004 0.000 1.262 12 I HN 0.479 nan 8.210 nan 0.000 0.443 13 K N 5.609 126.084 120.400 0.125 0.000 2.339 13 K HA 0.795 5.116 4.320 0.001 0.000 0.264 13 K C -0.400 176.251 176.600 0.084 0.000 0.986 13 K CA -0.587 55.761 56.287 0.102 0.000 0.866 13 K CB 1.252 33.824 32.500 0.119 0.000 1.103 13 K HN 0.726 nan 8.250 nan 0.000 0.441 14 A N 5.301 128.144 122.820 0.039 0.000 2.491 14 A HA 0.159 4.479 4.320 0.001 0.000 0.261 14 A C 0.590 178.189 177.584 0.024 0.000 1.101 14 A CA -0.128 51.925 52.037 0.026 0.000 0.772 14 A CB -0.074 18.930 19.000 0.007 0.000 1.043 14 A HN 0.967 nan 8.150 nan 0.000 0.501 15 L N 1.398 122.639 121.223 0.031 0.000 2.554 15 L HA 0.175 4.515 4.340 0.001 0.000 0.225 15 L C 1.056 177.932 176.870 0.010 0.000 1.104 15 L CA 0.418 55.271 54.840 0.022 0.000 0.866 15 L CB -0.205 41.879 42.059 0.041 0.000 1.047 15 L HN 0.959 nan 8.230 nan 0.000 0.468 16 E N -2.028 118.176 120.200 0.007 0.000 2.445 16 E HA 0.301 4.651 4.350 0.001 0.000 0.273 16 E C -1.295 175.303 176.600 -0.004 0.000 0.961 16 E CA -1.002 55.399 56.400 0.001 0.000 0.807 16 E CB 1.197 30.898 29.700 0.001 0.000 1.362 16 E HN -0.173 nan 8.360 nan 0.000 0.453 17 D N -0.310 120.086 120.400 -0.007 0.000 2.341 17 D HA 0.304 4.945 4.640 0.001 0.000 0.245 17 D C 0.656 176.948 176.300 -0.014 0.000 1.106 17 D CA 1.215 55.209 54.000 -0.010 0.000 0.905 17 D CB 1.315 42.109 40.800 -0.010 0.000 1.202 17 D HN 0.849 nan 8.370 nan 0.000 0.426 18 G N 0.949 109.738 108.800 -0.018 0.000 2.160 18 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 18 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 18 G C 0.346 175.228 174.900 -0.031 0.000 1.022 18 G CA -0.147 44.938 45.100 -0.025 0.000 0.741 18 G HN 0.466 nan 8.290 nan 0.000 0.508 19 V N 0.886 120.784 119.914 -0.026 0.000 2.585 19 V HA 0.256 4.376 4.120 0.001 0.000 0.296 19 V C 0.380 176.446 176.094 -0.047 0.000 1.035 19 V CA -0.175 62.106 62.300 -0.030 0.000 1.084 19 V CB 1.035 32.848 31.823 -0.016 0.000 0.953 19 V HN 0.432 nan 8.190 nan 0.000 0.483 20 N N 3.774 122.435 118.700 -0.064 0.000 2.400 20 N HA 0.471 5.211 4.740 0.001 0.000 0.288 20 N C -0.830 174.620 175.510 -0.100 0.000 1.024 20 N CA -0.363 52.629 53.050 -0.097 0.000 0.894 20 N CB 1.998 40.408 38.487 -0.129 0.000 1.173 20 N HN 0.338 nan 8.380 nan 0.000 0.487 21 V N 3.551 123.404 119.914 -0.102 0.000 2.334 21 V HA 0.439 4.559 4.120 0.001 0.000 0.281 21 V C -0.172 175.841 176.094 -0.136 0.000 1.016 21 V CA -0.628 61.620 62.300 -0.087 0.000 0.832 21 V CB 0.509 32.310 31.823 -0.038 0.000 0.999 21 V HN 0.467 nan 8.190 nan 0.000 0.439 22 I N 4.124 124.589 120.570 -0.175 0.000 2.377 22 I HA 0.628 4.798 4.170 0.001 0.000 0.293 22 I C 0.858 176.908 176.117 -0.112 0.000 0.987 22 I CA 0.053 61.201 61.300 -0.254 0.000 1.185 22 I CB 1.729 39.398 38.000 -0.552 0.000 1.341 22 I HN 0.614 nan 8.210 nan 0.000 0.455 23 G N 6.418 115.156 108.800 -0.104 0.000 2.335 23 G HA2 0.626 4.586 3.960 0.001 0.000 0.314 23 G HA3 0.626 4.586 3.960 0.001 0.000 0.314 23 G C -0.772 174.157 174.900 0.048 0.000 1.129 23 G CA -0.380 44.702 45.100 -0.030 0.000 0.912 23 G HN 0.271 nan 8.290 nan 0.000 0.443 24 L N 1.501 122.891 121.223 0.279 0.000 2.357 24 L HA 0.495 4.835 4.340 0.001 0.000 0.273 24 L C 1.247 178.359 176.870 0.402 0.000 1.080 24 L CA -0.505 54.548 54.840 0.355 0.000 0.803 24 L CB 1.693 43.924 42.059 0.287 0.000 1.174 24 L HN 0.580 nan 8.230 nan 0.000 0.443 25 T N 1.159 115.922 114.554 0.348 0.000 2.869 25 T HA 0.337 4.687 4.350 0.001 0.000 0.295 25 T C 0.282 175.055 174.700 0.122 0.000 0.987 25 T CA -0.700 61.542 62.100 0.237 0.000 1.109 25 T CB 0.388 69.344 68.868 0.147 0.000 0.932 25 T HN 0.553 nan 8.240 nan 0.000 0.518 26 R N 2.156 122.706 120.500 0.083 0.000 2.442 26 R HA 0.531 4.872 4.340 0.001 0.000 0.291 26 R C 0.650 176.953 176.300 0.005 0.000 1.069 26 R CA 1.065 57.180 56.100 0.024 0.000 1.022 26 R CB -0.264 30.031 30.300 -0.008 0.000 0.976 26 R HN 1.144 nan 8.270 nan 0.000 0.443 27 G N 1.171 109.969 108.800 -0.005 0.000 2.359 27 G HA2 0.084 4.045 3.960 0.001 0.000 0.303 27 G HA3 0.084 4.045 3.960 0.001 0.000 0.303 27 G C 0.012 174.908 174.900 -0.007 0.000 1.293 27 G CA -0.275 44.819 45.100 -0.009 0.000 0.964 27 G HN 0.637 nan 8.290 nan 0.000 0.531 28 A N -0.668 122.146 122.820 -0.009 0.000 1.940 28 A HA 0.236 4.556 4.320 0.001 0.000 0.219 28 A C 1.086 178.665 177.584 -0.009 0.000 1.176 28 A CA 2.733 54.764 52.037 -0.010 0.000 0.631 28 A CB -0.723 18.271 19.000 -0.009 0.000 0.814 28 A HN 1.386 nan 8.150 nan 0.000 0.446 29 D N -2.172 118.224 120.400 -0.006 0.000 2.269 29 D HA 0.533 5.174 4.640 0.001 0.000 0.244 29 D C -0.963 175.334 176.300 -0.006 0.000 0.992 29 D CA -0.496 53.498 54.000 -0.011 0.000 0.894 29 D CB 0.980 41.773 40.800 -0.011 0.000 1.248 29 D HN -0.096 nan 8.370 nan 0.000 0.468 30 T N 0.490 115.029 114.554 -0.025 0.000 2.847 30 T HA 0.595 4.946 4.350 0.001 0.000 0.291 30 T C -0.155 174.491 174.700 -0.090 0.000 0.998 30 T CA -0.984 61.101 62.100 -0.025 0.000 0.967 30 T CB 1.226 70.077 68.868 -0.028 0.000 0.954 30 T HN 0.564 nan 8.240 nan 0.000 0.441 31 R N 1.392 121.864 120.500 -0.048 0.000 2.888 31 R HA 0.633 4.973 4.340 0.001 0.000 0.264 31 R C -1.545 174.750 176.300 -0.009 0.000 1.045 31 R CA -0.914 55.104 56.100 -0.137 0.000 0.962 31 R CB 0.881 31.156 30.300 -0.041 0.000 1.210 31 R HN 0.282 nan 8.270 nan 0.000 0.479 32 F N 2.636 122.621 119.950 0.058 0.000 2.434 32 F HA 0.208 4.735 4.527 0.000 0.000 0.358 32 F C 1.260 177.083 175.800 0.039 0.000 1.136 32 F CA -0.578 57.432 58.000 0.016 0.000 1.157 32 F CB 0.336 39.324 39.000 -0.020 0.000 1.167 32 F HN 0.756 nan 8.300 nan 0.000 0.539 33 H N -0.278 118.942 119.070 0.250 0.000 2.547 33 H HA 0.197 4.754 4.556 0.001 0.000 0.272 33 H C -0.118 175.336 175.328 0.211 0.000 0.971 33 H CA 0.513 56.667 56.048 0.178 0.000 1.245 33 H CB 0.131 29.978 29.762 0.143 0.000 1.440 33 H HN 0.567 nan 8.280 nan 0.000 0.540 34 H N -0.623 118.221 119.070 -0.376 0.000 3.087 34 H HA 0.473 5.030 4.556 0.001 0.000 0.348 34 H C -1.770 173.443 175.328 -0.192 0.000 1.092 34 H CA -0.663 55.266 56.048 -0.198 0.000 1.285 34 H CB 1.858 31.532 29.762 -0.148 0.000 1.875 34 H HN 0.176 nan 8.280 nan 0.000 0.512 35 S N 3.409 118.622 115.700 -0.812 0.000 2.519 35 S HA 0.406 4.877 4.470 0.001 0.000 0.309 35 S C -0.964 173.202 174.600 -0.723 0.000 1.100 35 S CA -0.698 57.112 58.200 -0.650 0.000 1.059 35 S CB 1.230 64.208 63.200 -0.370 0.000 1.008 35 S HN 0.672 nan 8.310 nan 0.000 0.478 36 E N 2.402 122.366 120.200 -0.393 0.000 2.248 36 E HA 0.543 4.894 4.350 0.001 0.000 0.272 36 E C -0.956 175.586 176.600 -0.097 0.000 1.008 36 E CA -0.645 55.676 56.400 -0.132 0.000 0.856 36 E CB 1.131 30.902 29.700 0.119 0.000 1.120 36 E HN 0.444 nan 8.360 nan 0.000 0.397 37 K N 3.042 123.407 120.400 -0.058 0.000 2.206 37 K HA 0.476 4.796 4.320 0.001 0.000 0.264 37 K C -1.413 175.171 176.600 -0.027 0.000 0.967 37 K CA -0.322 55.936 56.287 -0.049 0.000 0.844 37 K CB 0.520 32.994 32.500 -0.044 0.000 1.099 37 K HN 0.483 nan 8.250 nan 0.000 0.441 38 L N 4.185 125.392 121.223 -0.027 0.000 2.372 38 L HA 0.421 4.762 4.340 0.001 0.000 0.274 38 L C -0.908 175.953 176.870 -0.015 0.000 0.988 38 L CA -1.055 53.775 54.840 -0.016 0.000 0.833 38 L CB 1.823 43.875 42.059 -0.011 0.000 1.236 38 L HN 0.631 nan 8.230 nan 0.000 0.410 39 D N 2.787 123.180 120.400 -0.013 0.000 2.225 39 D HA 0.113 4.754 4.640 0.001 0.000 0.249 39 D C 0.074 176.368 176.300 -0.009 0.000 1.052 39 D CA -0.570 53.423 54.000 -0.012 0.000 0.909 39 D CB 1.594 42.386 40.800 -0.012 0.000 1.186 39 D HN 0.281 nan 8.370 nan 0.000 0.431 40 K N 0.598 120.993 120.400 -0.008 0.000 2.464 40 K HA -0.065 4.256 4.320 0.001 0.000 0.265 40 K C 0.918 177.512 176.600 -0.010 0.000 1.055 40 K CA 1.202 57.485 56.287 -0.007 0.000 1.161 40 K CB -0.346 32.149 32.500 -0.008 0.000 0.804 40 K HN 0.724 nan 8.250 nan 0.000 0.486 41 G N 2.846 111.640 108.800 -0.010 0.000 2.175 41 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 41 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 41 G C -0.250 174.641 174.900 -0.014 0.000 0.982 41 G CA 0.243 45.333 45.100 -0.017 0.000 0.641 41 G HN 0.682 nan 8.290 nan 0.000 0.527 42 E N -0.031 120.164 120.200 -0.009 0.000 2.283 42 E HA 0.514 4.864 4.350 0.001 0.000 0.278 42 E C -0.108 176.489 176.600 -0.005 0.000 1.027 42 E CA -0.485 55.910 56.400 -0.010 0.000 0.843 42 E CB 2.031 31.726 29.700 -0.010 0.000 1.062 42 E HN 0.106 nan 8.360 nan 0.000 0.401 43 V N 3.979 123.887 119.914 -0.009 0.000 2.513 43 V HA 0.331 4.452 4.120 0.001 0.000 0.299 43 V C -0.697 175.386 176.094 -0.018 0.000 1.035 43 V CA -0.789 61.507 62.300 -0.007 0.000 0.889 43 V CB 1.538 33.354 31.823 -0.012 0.000 0.988 43 V HN 0.427 nan 8.190 nan 0.000 0.440 44 L N 6.325 127.538 121.223 -0.018 0.000 2.356 44 L HA 0.708 5.049 4.340 0.001 0.000 0.277 44 L C -0.882 175.954 176.870 -0.057 0.000 0.996 44 L CA -0.031 54.789 54.840 -0.034 0.000 0.822 44 L CB 1.561 43.609 42.059 -0.018 0.000 1.256 44 L HN 0.546 nan 8.230 nan 0.000 0.413 45 I N 5.163 125.672 120.570 -0.102 0.000 2.339 45 I HA 0.761 4.931 4.170 0.001 0.000 0.290 45 I C 0.006 176.031 176.117 -0.153 0.000 0.994 45 I CA -0.173 61.022 61.300 -0.175 0.000 1.191 45 I CB 1.623 39.426 38.000 -0.328 0.000 1.343 45 I HN 0.723 nan 8.210 nan 0.000 0.458 46 A N 5.956 128.708 122.820 -0.113 0.000 2.343 46 A HA 0.662 4.982 4.320 0.001 0.000 0.308 46 A C -0.656 176.889 177.584 -0.064 0.000 1.092 46 A CA -0.656 51.332 52.037 -0.082 0.000 0.751 46 A CB 1.063 20.018 19.000 -0.075 0.000 1.203 46 A HN 0.665 nan 8.150 nan 0.000 0.452 47 Q N 0.877 120.668 119.800 -0.015 0.000 2.230 47 Q HA 0.417 4.757 4.340 0.001 0.000 0.248 47 Q C -1.201 174.808 176.000 0.015 0.000 0.915 47 Q CA -0.359 55.470 55.803 0.043 0.000 0.900 47 Q CB 1.283 30.083 28.738 0.102 0.000 1.229 47 Q HN 0.642 nan 8.270 nan 0.000 0.439 48 F N 1.417 121.429 119.950 0.103 0.000 2.495 48 F HA 0.125 4.651 4.527 -0.001 0.000 0.365 48 F C 1.078 176.923 175.800 0.075 0.000 1.090 48 F CA 0.045 58.096 58.000 0.084 0.000 1.235 48 F CB 0.770 39.806 39.000 0.060 0.000 1.119 48 F HN 0.446 nan 8.300 nan 0.000 0.562 49 T N -0.962 113.771 114.554 0.297 0.000 2.858 49 T HA 0.265 4.616 4.350 0.001 0.000 0.285 49 T C 0.917 175.683 174.700 0.111 0.000 1.052 49 T CA -0.731 61.475 62.100 0.176 0.000 1.009 49 T CB 1.477 70.443 68.868 0.163 0.000 1.241 49 T HN 0.596 nan 8.240 nan 0.000 0.542 50 E N 0.042 120.267 120.200 0.043 0.000 2.114 50 E HA -0.283 4.068 4.350 0.001 0.000 0.199 50 E C 1.423 177.926 176.600 -0.162 0.000 1.008 50 E CA 1.979 58.326 56.400 -0.088 0.000 0.810 50 E CB -0.253 29.350 29.700 -0.162 0.000 0.739 50 E HN 0.797 nan 8.360 nan 0.000 0.456 51 H N -1.471 117.600 119.070 0.001 0.000 2.547 51 H HA 0.159 4.716 4.556 0.002 0.000 0.272 51 H C -0.099 175.220 175.328 -0.015 0.000 0.971 51 H CA 0.897 56.908 56.048 -0.061 0.000 1.245 51 H CB 0.787 30.454 29.762 -0.157 0.000 1.440 51 H HN -0.093 nan 8.280 nan 0.000 0.540 52 T N -0.190 114.495 114.554 0.218 0.000 2.815 52 T HA 0.222 4.573 4.350 0.001 0.000 0.289 52 T C 0.417 175.310 174.700 0.323 0.000 1.000 52 T CA -0.498 61.804 62.100 0.337 0.000 0.958 52 T CB 1.408 70.545 68.868 0.449 0.000 0.944 52 T HN 0.258 nan 8.240 nan 0.000 0.442 53 S N 0.788 116.620 115.700 0.220 0.000 2.701 53 S HA 0.643 5.113 4.470 0.001 0.000 0.242 53 S C 0.353 174.902 174.600 -0.085 0.000 1.025 53 S CA -0.417 57.772 58.200 -0.019 0.000 1.016 53 S CB 0.496 63.642 63.200 -0.091 0.000 0.977 53 S HN 0.891 nan 8.310 nan 0.000 0.546 54 A N 0.974 123.952 122.820 0.263 0.000 2.488 54 A HA 0.747 5.067 4.320 0.001 0.000 0.295 54 A C -1.184 176.639 177.584 0.398 0.000 1.045 54 A CA -0.605 51.640 52.037 0.347 0.000 0.703 54 A CB 0.971 20.077 19.000 0.177 0.000 1.271 54 A HN 0.387 nan 8.150 nan 0.000 0.400 55 I N 1.497 122.308 120.570 0.402 0.000 2.441 55 I HA 0.447 4.618 4.170 0.001 0.000 0.295 55 I C 0.068 176.258 176.117 0.123 0.000 0.994 55 I CA -0.448 60.964 61.300 0.186 0.000 1.144 55 I CB 2.067 40.100 38.000 0.054 0.000 1.314 55 I HN 0.668 nan 8.210 nan 0.000 0.445 56 K N 5.395 125.821 120.400 0.044 0.000 2.323 56 K HA 0.619 4.940 4.320 0.001 0.000 0.259 56 K C -1.526 175.044 176.600 -0.050 0.000 0.947 56 K CA -0.543 55.742 56.287 -0.002 0.000 0.819 56 K CB 1.640 34.108 32.500 -0.054 0.000 1.109 56 K HN 0.349 nan 8.250 nan 0.000 0.429 57 V N 5.399 125.295 119.914 -0.030 0.000 2.347 57 V HA 0.428 4.549 4.120 0.001 0.000 0.280 57 V C -0.288 175.781 176.094 -0.042 0.000 1.021 57 V CA -0.739 61.538 62.300 -0.038 0.000 0.847 57 V CB 1.216 33.027 31.823 -0.020 0.000 0.990 57 V HN 0.726 nan 8.190 nan 0.000 0.444 58 R N 3.413 123.877 120.500 -0.060 0.000 2.387 58 R HA 0.727 5.067 4.340 0.001 0.000 0.314 58 R C 0.319 176.596 176.300 -0.038 0.000 0.958 58 R CA -0.120 55.949 56.100 -0.053 0.000 0.846 58 R CB 1.896 32.148 30.300 -0.080 0.000 1.147 58 R HN 1.064 nan 8.270 nan 0.000 0.447 59 G N 2.226 111.012 108.800 -0.023 0.000 2.675 59 G HA2 -0.200 3.761 3.960 0.001 0.000 0.686 59 G HA3 -0.200 3.761 3.960 0.001 0.000 0.686 59 G C -0.912 173.985 174.900 -0.003 0.000 1.215 59 G CA -1.050 44.041 45.100 -0.014 0.000 0.777 59 G HN 0.505 nan 8.290 nan 0.000 0.638 60 K N 0.342 120.744 120.400 0.004 0.000 2.437 60 K HA 0.395 4.716 4.320 0.001 0.000 0.277 60 K C 0.591 177.207 176.600 0.026 0.000 1.073 60 K CA 1.269 57.565 56.287 0.016 0.000 1.105 60 K CB 0.249 32.760 32.500 0.017 0.000 0.881 60 K HN 1.443 nan 8.250 nan 0.000 0.475 61 A N 3.897 126.741 122.820 0.040 0.000 2.594 61 A HA 0.319 4.640 4.320 0.001 0.000 0.295 61 A C -2.052 175.594 177.584 0.103 0.000 1.071 61 A CA -0.780 51.295 52.037 0.063 0.000 0.685 61 A CB 0.862 19.882 19.000 0.033 0.000 1.285 61 A HN 0.662 nan 8.150 nan 0.000 0.405 62 Y N 1.734 122.033 120.300 -0.001 0.000 2.326 62 Y HA 0.726 5.277 4.550 0.001 0.000 0.337 62 Y C -0.743 175.161 175.900 0.007 0.000 1.023 62 Y CA -0.466 57.636 58.100 0.004 0.000 1.143 62 Y CB 0.750 39.212 38.460 0.003 0.000 1.183 62 Y HN 0.524 nan 8.280 nan 0.000 0.485 63 I N 6.358 126.676 120.570 -0.420 0.000 2.465 63 I HA 0.344 4.515 4.170 0.001 0.000 0.291 63 I C -1.012 174.887 176.117 -0.363 0.000 1.014 63 I CA -0.748 60.392 61.300 -0.266 0.000 1.093 63 I CB 1.999 39.923 38.000 -0.127 0.000 1.267 63 I HN 0.527 nan 8.210 nan 0.000 0.431 64 Q N 4.652 124.348 119.800 -0.174 0.000 2.331 64 Q HA 0.574 4.914 4.340 0.001 0.000 0.267 64 Q C -0.445 175.539 176.000 -0.026 0.000 1.006 64 Q CA -0.684 55.061 55.803 -0.096 0.000 0.818 64 Q CB 2.808 31.557 28.738 0.019 0.000 1.276 64 Q HN 0.801 nan 8.270 nan 0.000 0.450 65 T N -1.996 112.525 114.554 -0.054 0.000 2.742 65 T HA 0.387 4.738 4.350 0.001 0.000 0.282 65 T C 0.713 175.316 174.700 -0.161 0.000 1.025 65 T CA -0.812 61.229 62.100 -0.099 0.000 1.020 65 T CB 1.371 70.184 68.868 -0.092 0.000 1.317 65 T HN 0.554 nan 8.240 nan 0.000 0.538 66 R N -0.649 119.672 120.500 -0.299 0.000 2.193 66 R HA -0.073 4.268 4.340 0.001 0.000 0.229 66 R C 1.890 178.053 176.300 -0.228 0.000 1.110 66 R CA 1.226 57.139 56.100 -0.312 0.000 0.988 66 R CB -0.315 29.751 30.300 -0.390 0.000 0.871 66 R HN 0.621 nan 8.270 nan 0.000 0.458 67 H N -1.931 117.122 119.070 -0.028 0.000 2.431 67 H HA 0.247 4.803 4.556 0.000 0.000 0.295 67 H C 1.299 176.613 175.328 -0.023 0.000 1.038 67 H CA 1.203 57.239 56.048 -0.020 0.000 1.360 67 H CB 0.618 30.374 29.762 -0.010 0.000 1.433 67 H HN 0.375 nan 8.280 nan 0.000 0.536 68 G N -0.373 108.467 108.800 0.066 0.000 2.534 68 G HA2 0.177 4.138 3.960 0.001 0.000 0.142 68 G HA3 0.177 4.138 3.960 0.001 0.000 0.142 68 G C -1.551 173.322 174.900 -0.044 0.000 1.178 68 G CA -0.138 44.971 45.100 0.016 0.000 1.037 68 G HN 0.088 nan 8.290 nan 0.000 0.474 69 V N 1.534 121.407 119.914 -0.068 0.000 2.680 69 V HA 0.816 4.937 4.120 0.001 0.000 0.309 69 V C 0.282 176.288 176.094 -0.148 0.000 1.052 69 V CA -0.218 61.973 62.300 -0.182 0.000 0.908 69 V CB 1.269 32.999 31.823 -0.155 0.000 1.001 69 V HN 0.979 nan 8.190 nan 0.000 0.431 70 I N 0.000 120.436 120.570 -0.223 0.000 2.984 70 I HA 0.000 4.171 4.170 0.001 0.000 0.288 70 I CA 0.000 61.226 61.300 -0.124 0.000 1.566 70 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 70 I HN 0.000 nan 8.210 nan 0.000 0.494