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 1jmz_1_G DATA FIRST_RESID 3 DATA SEQUENCE AVAGCTATTD PGWEVDAFGG VSSLCQPMEA DLYGCSDPCW XPAQVPDMMS DATA SEQUENCE TYQDWNAQAS NSAEDWRNLG TVFPKDK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.591 177.584 0.011 0.000 0.000 3 A CA 0.000 52.045 52.037 0.013 0.000 0.000 3 A CB 0.000 19.006 19.000 0.011 0.000 0.000 4 V N 1.637 121.560 119.914 0.014 0.000 2.823 4 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 4 V C 1.392 177.493 176.094 0.011 0.000 1.072 4 V CA 0.296 62.603 62.300 0.012 0.000 0.937 4 V CB 1.964 33.795 31.823 0.013 0.000 1.013 4 V HN 2.022 nan 8.190 nan 0.000 0.430 5 A N 3.399 126.222 122.820 0.006 0.000 2.032 5 A HA -0.047 4.273 4.320 -0.000 0.000 0.221 5 A C 1.771 179.358 177.584 0.004 0.000 1.165 5 A CA 2.010 54.048 52.037 0.002 0.000 0.645 5 A CB -0.600 18.398 19.000 -0.003 0.000 0.807 5 A HN 1.302 nan 8.150 nan 0.000 0.453 6 G N -2.493 106.313 108.800 0.010 0.000 3.233 6 G HA2 0.340 4.300 3.960 -0.000 0.000 0.227 6 G HA3 0.340 4.300 3.960 -0.000 0.000 0.227 6 G C 0.072 174.995 174.900 0.037 0.000 1.175 6 G CA 0.412 45.521 45.100 0.016 0.000 0.781 6 G HN 0.423 nan 8.290 nan 0.000 0.542 7 C N -0.315 119.009 119.300 0.041 0.000 2.848 7 C HA 0.722 5.182 4.460 -0.000 0.000 0.317 7 C C 0.360 175.387 174.990 0.061 0.000 1.260 7 C CA -0.488 58.571 59.018 0.068 0.000 1.656 7 C CB 1.718 29.495 27.740 0.062 0.000 2.174 7 C HN 0.322 nan 8.230 nan 0.000 0.479 8 T N 1.037 115.647 114.554 0.093 0.000 2.909 8 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 8 T C 0.617 175.353 174.700 0.060 0.000 1.005 8 T CA -0.176 61.968 62.100 0.072 0.000 1.084 8 T CB 1.395 70.328 68.868 0.108 0.000 0.975 8 T HN 0.823 nan 8.240 nan 0.000 0.509 9 A N 1.551 124.392 122.820 0.033 0.000 2.308 9 A HA 0.275 4.595 4.320 -0.000 0.000 0.217 9 A C 1.455 179.055 177.584 0.026 0.000 1.216 9 A CA -0.078 51.973 52.037 0.023 0.000 0.864 9 A CB -0.205 18.800 19.000 0.008 0.000 0.902 9 A HN 0.817 nan 8.150 nan 0.000 0.499 10 T N 1.400 115.977 114.554 0.038 0.000 2.992 10 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 10 T C 0.182 174.952 174.700 0.116 0.000 1.027 10 T CA 0.211 62.343 62.100 0.052 0.000 1.001 10 T CB -0.689 68.177 68.868 -0.003 0.000 1.005 10 T HN 0.295 nan 8.240 nan 0.000 0.599 11 T N 1.508 116.109 114.554 0.078 0.000 3.162 11 T HA 0.349 4.699 4.350 -0.000 0.000 0.316 11 T C -0.371 174.370 174.700 0.069 0.000 1.182 11 T CA -0.817 61.317 62.100 0.058 0.000 1.015 11 T CB 0.162 69.014 68.868 -0.028 0.000 1.089 11 T HN 0.516 nan 8.240 nan 0.000 0.646 12 D N 3.715 124.205 120.400 0.151 0.000 2.963 12 D HA 0.183 4.823 4.640 -0.000 0.000 0.361 12 D C -1.078 175.233 176.300 0.019 0.000 1.317 12 D CA -0.895 53.177 54.000 0.119 0.000 0.832 12 D CB 1.229 42.221 40.800 0.320 0.000 1.135 12 D HN 0.475 nan 8.370 nan 0.000 0.476 13 P HA 0.199 nan 4.420 nan 0.000 0.249 13 P C 0.655 177.965 177.300 0.015 0.000 1.229 13 P CA 0.334 63.423 63.100 -0.018 0.000 0.788 13 P CB 1.057 32.739 31.700 -0.031 0.000 1.072 14 G N -0.749 108.117 108.800 0.110 0.000 2.353 14 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.615 14 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.615 14 G C -0.723 174.329 174.900 0.252 0.000 1.280 14 G CA -0.275 44.917 45.100 0.154 0.000 1.000 14 G HN 0.156 nan 8.290 nan 0.000 0.516 15 W N -0.141 121.181 121.300 0.036 0.000 3.772 15 W HA 0.196 4.856 4.660 -0.000 0.000 0.224 15 W C 1.899 178.428 176.519 0.017 0.000 1.009 15 W CA 1.130 58.494 57.345 0.033 0.000 1.889 15 W CB 0.497 29.982 29.460 0.042 0.000 0.909 15 W HN 0.757 nan 8.180 nan 0.000 0.794 16 E N 1.257 121.475 120.200 0.030 0.000 2.498 16 E HA 0.248 4.598 4.350 -0.000 0.000 0.203 16 E C -0.400 176.172 176.600 -0.046 0.000 1.013 16 E CA 0.323 56.684 56.400 -0.065 0.000 0.927 16 E CB 0.730 30.474 29.700 0.075 0.000 1.012 16 E HN -0.101 nan 8.360 nan 0.000 0.482 17 V N 2.243 122.143 119.914 -0.023 0.000 2.971 17 V HA 0.033 4.153 4.120 -0.000 0.000 0.281 17 V C -1.282 174.806 176.094 -0.010 0.000 1.470 17 V CA -0.873 61.419 62.300 -0.015 0.000 0.966 17 V CB 2.155 33.980 31.823 0.004 0.000 1.156 17 V HN 0.381 nan 8.190 nan 0.000 0.441 18 D N 3.258 123.648 120.400 -0.017 0.000 2.478 18 D HA 0.597 5.237 4.640 -0.000 0.000 0.269 18 D C 1.276 177.506 176.300 -0.116 0.000 1.232 18 D CA 0.149 54.114 54.000 -0.058 0.000 1.059 18 D CB 1.073 41.849 40.800 -0.040 0.000 1.104 18 D HN 0.628 nan 8.370 nan 0.000 0.566 19 A N -0.836 121.804 122.820 -0.301 0.000 1.972 19 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 19 A C 1.921 179.340 177.584 -0.274 0.000 1.169 19 A CA 0.827 52.652 52.037 -0.354 0.000 0.635 19 A CB -1.093 17.578 19.000 -0.548 0.000 0.810 19 A HN 0.560 nan 8.150 nan 0.000 0.446 20 F N -0.720 119.235 119.950 0.008 0.000 2.802 20 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 20 F C 1.906 177.706 175.800 -0.000 0.000 1.168 20 F CA 0.552 58.554 58.000 0.003 0.000 1.433 20 F CB -0.017 38.982 39.000 -0.003 0.000 1.115 20 F HN 0.375 nan 8.300 nan 0.000 0.582 21 G N 0.414 109.285 108.800 0.118 0.000 2.157 21 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.248 21 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.248 21 G C 0.488 175.428 174.900 0.067 0.000 0.979 21 G CA -0.174 44.971 45.100 0.073 0.000 0.650 21 G HN 0.737 nan 8.290 nan 0.000 0.529 22 G N -1.662 107.194 108.800 0.093 0.000 3.122 22 G HA2 0.743 4.703 3.960 -0.000 0.000 0.180 22 G HA3 0.743 4.703 3.960 -0.000 0.000 0.180 22 G C 0.916 175.836 174.900 0.034 0.000 1.279 22 G CA 0.728 45.864 45.100 0.059 0.000 0.987 22 G HN 1.358 nan 8.290 nan 0.000 0.589 23 V N -1.934 117.989 119.914 0.015 0.000 3.398 23 V HA 0.226 4.346 4.120 -0.000 0.000 0.298 23 V C 1.882 177.968 176.094 -0.013 0.000 1.496 23 V CA 1.070 63.357 62.300 -0.021 0.000 1.044 23 V CB 0.093 31.883 31.823 -0.056 0.000 0.880 23 V HN 0.703 nan 8.190 nan 0.000 0.443 24 S N 0.010 115.726 115.700 0.027 0.000 2.406 24 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 24 S C 1.843 176.475 174.600 0.052 0.000 1.020 24 S CA 1.579 59.794 58.200 0.025 0.000 0.965 24 S CB -0.414 62.797 63.200 0.017 0.000 0.798 24 S HN 0.475 nan 8.310 nan 0.000 0.488 25 S N 0.898 116.672 115.700 0.124 0.000 2.607 25 S HA 0.362 4.832 4.470 -0.000 0.000 0.224 25 S C 0.626 175.247 174.600 0.035 0.000 0.969 25 S CA -0.164 58.115 58.200 0.133 0.000 0.927 25 S CB -0.582 62.768 63.200 0.249 0.000 0.772 25 S HN 0.405 nan 8.310 nan 0.000 0.533 26 L N 0.449 121.667 121.223 -0.010 0.000 2.479 26 L HA 0.249 4.589 4.340 -0.000 0.000 0.248 26 L C 0.588 177.416 176.870 -0.070 0.000 1.205 26 L CA -0.896 53.906 54.840 -0.064 0.000 0.817 26 L CB 0.035 42.015 42.059 -0.132 0.000 1.162 26 L HN 0.072 nan 8.230 nan 0.000 0.486 27 C N 1.220 120.462 119.300 -0.096 0.000 2.642 27 C HA 0.084 4.544 4.460 -0.000 0.000 0.420 27 C C 0.222 175.149 174.990 -0.105 0.000 1.349 27 C CA -0.461 58.508 59.018 -0.083 0.000 1.821 27 C CB -0.493 27.206 27.740 -0.070 0.000 2.637 27 C HN 0.520 nan 8.230 nan 0.000 0.605 28 Q N 3.900 123.653 119.800 -0.078 0.000 2.464 28 Q HA 0.345 4.685 4.340 -0.000 0.000 0.256 28 Q C -1.980 173.975 176.000 -0.075 0.000 1.020 28 Q CA -0.979 54.774 55.803 -0.082 0.000 0.716 28 Q CB 1.219 29.921 28.738 -0.061 0.000 1.230 28 Q HN 0.687 nan 8.270 nan 0.000 0.494 29 P HA 0.201 nan 4.420 nan 0.000 0.277 29 P C 0.867 178.080 177.300 -0.145 0.000 1.271 29 P CA -0.658 62.362 63.100 -0.135 0.000 0.795 29 P CB 0.970 32.573 31.700 -0.162 0.000 1.101 30 M N 0.562 120.046 119.600 -0.193 0.000 2.192 30 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 30 M C 1.125 177.356 176.300 -0.115 0.000 1.071 30 M CA 2.107 57.272 55.300 -0.224 0.000 1.082 30 M CB -0.968 31.425 32.600 -0.344 0.000 1.373 30 M HN 0.325 nan 8.290 nan 0.000 0.408 31 E N 0.695 120.822 120.200 -0.121 0.000 2.209 31 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 31 E C 2.032 178.569 176.600 -0.106 0.000 0.993 31 E CA 1.572 57.910 56.400 -0.104 0.000 0.819 31 E CB -0.506 29.116 29.700 -0.130 0.000 0.745 31 E HN 0.687 nan 8.360 nan 0.000 0.477 32 A N 0.957 123.731 122.820 -0.078 0.000 1.972 32 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 32 A C 1.828 179.398 177.584 -0.023 0.000 1.169 32 A CA 1.690 53.697 52.037 -0.050 0.000 0.635 32 A CB -0.136 18.839 19.000 -0.042 0.000 0.810 32 A HN 0.263 nan 8.150 nan 0.000 0.446 33 D N -0.849 119.553 120.400 0.004 0.000 2.501 33 D HA 0.126 4.766 4.640 -0.000 0.000 0.226 33 D C 1.233 177.656 176.300 0.204 0.000 1.198 33 D CA -0.212 53.835 54.000 0.078 0.000 0.830 33 D CB 0.036 40.873 40.800 0.061 0.000 1.014 33 D HN 0.408 nan 8.370 nan 0.000 0.496 34 L N -0.273 121.023 121.223 0.123 0.000 2.007 34 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 34 L C 1.837 178.820 176.870 0.188 0.000 1.073 34 L CA 1.004 55.954 54.840 0.184 0.000 0.744 34 L CB -0.241 41.782 42.059 -0.061 0.000 0.898 34 L HN 0.150 nan 8.230 nan 0.000 0.435 35 Y N -1.117 119.304 120.300 0.202 0.000 2.439 35 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 35 Y C 2.385 178.359 175.900 0.123 0.000 1.130 35 Y CA 0.167 58.369 58.100 0.170 0.000 1.254 35 Y CB -0.287 38.252 38.460 0.131 0.000 1.000 35 Y HN 0.269 nan 8.280 nan 0.000 0.554 36 G N -1.250 107.676 108.800 0.210 0.000 2.484 36 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 36 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 36 G C 1.594 176.555 174.900 0.102 0.000 1.130 36 G CA 0.978 46.144 45.100 0.109 0.000 0.784 36 G HN 0.494 nan 8.290 nan 0.000 0.543 37 C N -0.730 118.669 119.300 0.165 0.000 2.518 37 C HA 0.291 4.751 4.460 -0.000 0.000 0.283 37 C C 3.094 178.167 174.990 0.139 0.000 1.351 37 C CA 1.284 60.393 59.018 0.153 0.000 1.745 37 C CB -0.424 27.366 27.740 0.084 0.000 2.107 37 C HN 0.346 nan 8.230 nan 0.000 0.502 38 S N 0.403 116.217 115.700 0.191 0.000 2.362 38 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 38 S C 1.457 176.169 174.600 0.186 0.000 1.032 38 S CA 1.799 60.118 58.200 0.197 0.000 0.973 38 S CB -0.474 62.987 63.200 0.435 0.000 0.849 38 S HN 0.644 nan 8.310 nan 0.000 0.465 39 D N 1.644 122.167 120.400 0.204 0.000 2.126 39 D HA -0.077 4.563 4.640 -0.000 0.000 0.190 39 D C -1.050 175.331 176.300 0.135 0.000 1.001 39 D CA 1.466 55.553 54.000 0.145 0.000 0.841 39 D CB -1.201 39.676 40.800 0.128 0.000 0.949 39 D HN 0.474 nan 8.370 nan 0.000 0.446 40 P HA 0.236 nan 4.420 nan 0.000 0.269 40 P C -0.561 176.873 177.300 0.223 0.000 1.478 40 P CA -0.067 63.161 63.100 0.214 0.000 1.045 40 P CB -0.277 31.604 31.700 0.301 0.000 1.512 41 C N -1.108 118.287 119.300 0.158 0.000 3.514 41 C HA -0.157 4.303 4.460 -0.000 0.000 0.286 41 C C 1.093 176.133 174.990 0.083 0.000 1.302 41 C CA -0.724 58.340 59.018 0.077 0.000 2.239 41 C CB -3.213 24.530 27.740 0.005 0.000 1.429 41 C HN 0.492 nan 8.230 nan 0.000 0.565 45 A N 0.386 123.140 122.820 -0.111 0.000 2.066 45 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 45 A C 2.092 179.607 177.584 -0.114 0.000 1.157 45 A CA 2.014 54.000 52.037 -0.085 0.000 0.670 45 A CB -0.073 18.891 19.000 -0.060 0.000 0.804 45 A HN 0.361 nan 8.150 nan 0.000 0.453 46 Q N -1.520 118.168 119.800 -0.186 0.000 2.548 46 Q HA 0.266 4.606 4.340 -0.000 0.000 0.230 46 Q C -0.042 175.734 176.000 -0.374 0.000 0.899 46 Q CA 0.623 56.292 55.803 -0.222 0.000 0.936 46 Q CB 0.510 29.125 28.738 -0.204 0.000 1.114 46 Q HN 0.283 nan 8.270 nan 0.000 0.606 47 V N 3.210 122.790 119.914 -0.556 0.000 2.370 47 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 47 V C -2.412 173.354 176.094 -0.548 0.000 1.029 47 V CA -2.086 59.825 62.300 -0.648 0.000 0.870 47 V CB 1.159 32.471 31.823 -0.853 0.000 0.984 47 V HN 0.061 nan 8.190 nan 0.000 0.451 48 P HA 0.102 nan 4.420 nan 0.000 0.266 48 P C -0.446 176.675 177.300 -0.298 0.000 1.215 48 P CA -0.247 62.446 63.100 -0.679 0.000 0.763 48 P CB 0.194 31.043 31.700 -1.418 0.000 0.806 49 D N 4.168 124.571 120.400 0.006 0.000 2.487 49 D HA -0.068 4.572 4.640 -0.000 0.000 0.243 49 D C 0.541 176.910 176.300 0.116 0.000 1.154 49 D CA 0.374 54.411 54.000 0.061 0.000 0.876 49 D CB 0.718 41.534 40.800 0.025 0.000 1.161 49 D HN 0.360 nan 8.370 nan 0.000 0.478 50 M N 1.786 121.456 119.600 0.117 0.000 2.465 50 M HA 0.026 4.506 4.480 -0.000 0.000 0.249 50 M C 1.970 178.310 176.300 0.067 0.000 1.130 50 M CA -0.063 55.313 55.300 0.126 0.000 1.067 50 M CB 0.165 32.855 32.600 0.151 0.000 1.394 50 M HN 0.479 nan 8.290 nan 0.000 0.483 51 M N -0.324 119.308 119.600 0.054 0.000 2.175 51 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 51 M C 1.079 177.380 176.300 0.003 0.000 1.063 51 M CA 1.637 56.957 55.300 0.034 0.000 1.119 51 M CB 0.253 32.878 32.600 0.041 0.000 1.377 51 M HN 0.133 nan 8.290 nan 0.000 0.415 52 S N -1.746 113.941 115.700 -0.022 0.000 3.472 52 S HA 0.099 4.569 4.470 -0.000 0.000 0.247 52 S C 1.511 176.034 174.600 -0.129 0.000 1.084 52 S CA 0.412 58.574 58.200 -0.063 0.000 0.795 52 S CB 0.221 63.381 63.200 -0.067 0.000 0.892 52 S HN 0.374 nan 8.310 nan 0.000 0.513 53 T N 1.330 115.755 114.554 -0.214 0.000 2.770 53 T HA 0.060 4.410 4.350 -0.000 0.000 0.258 53 T C -0.041 174.276 174.700 -0.639 0.000 1.039 53 T CA 1.120 62.919 62.100 -0.501 0.000 1.143 53 T CB -0.318 68.102 68.868 -0.747 0.000 0.866 53 T HN 0.394 nan 8.240 nan 0.000 0.428 54 Y N 1.876 122.159 120.300 -0.029 0.000 2.635 54 Y HA 0.409 4.959 4.550 -0.000 0.000 0.373 54 Y C 1.461 177.405 175.900 0.074 0.000 1.000 54 Y CA -1.042 57.065 58.100 0.012 0.000 1.219 54 Y CB -0.348 38.081 38.460 -0.052 0.000 1.294 54 Y HN 0.147 nan 8.280 nan 0.000 0.612 55 Q N 0.186 120.055 119.800 0.115 0.000 2.234 55 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 55 Q C 0.274 176.344 176.000 0.116 0.000 0.980 55 Q CA 1.364 57.224 55.803 0.096 0.000 0.869 55 Q CB 0.185 28.945 28.738 0.037 0.000 0.912 55 Q HN 0.607 nan 8.270 nan 0.000 0.436 56 D N -1.207 119.281 120.400 0.146 0.000 2.501 56 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 56 D C 0.660 177.061 176.300 0.169 0.000 1.198 56 D CA -0.219 53.849 54.000 0.113 0.000 0.830 56 D CB -0.001 40.843 40.800 0.074 0.000 1.014 56 D HN 0.278 nan 8.370 nan 0.000 0.496 57 W N 3.419 124.746 121.300 0.046 0.000 2.318 57 W HA -0.228 4.432 4.660 -0.000 0.000 0.313 57 W C 1.445 177.978 176.519 0.023 0.000 1.221 57 W CA 1.601 58.975 57.345 0.048 0.000 1.266 57 W CB -0.196 29.305 29.460 0.069 0.000 1.150 57 W HN 0.031 nan 8.180 nan 0.000 0.496 58 N N 0.402 119.009 118.700 -0.155 0.000 2.346 58 N HA 0.126 4.866 4.740 -0.000 0.000 0.225 58 N C 1.105 176.495 175.510 -0.200 0.000 1.144 58 N CA 0.851 53.697 53.050 -0.340 0.000 0.837 58 N CB -0.872 37.306 38.487 -0.516 0.000 1.069 58 N HN 0.153 nan 8.380 nan 0.000 0.487 59 A N 0.731 123.479 122.820 -0.120 0.000 1.892 59 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 59 A C 1.809 179.347 177.584 -0.076 0.000 1.188 59 A CA 1.288 53.281 52.037 -0.075 0.000 0.631 59 A CB -0.253 18.726 19.000 -0.035 0.000 0.822 59 A HN 0.328 nan 8.150 nan 0.000 0.447 60 Q N -1.219 118.526 119.800 -0.092 0.000 2.280 60 Q HA 0.444 4.784 4.340 -0.000 0.000 0.202 60 Q C 0.234 176.183 176.000 -0.084 0.000 0.903 60 Q CA 0.761 56.516 55.803 -0.080 0.000 0.948 60 Q CB 0.134 28.825 28.738 -0.079 0.000 1.058 60 Q HN 0.606 nan 8.270 nan 0.000 0.493 61 A N -0.391 122.377 122.820 -0.086 0.000 3.292 61 A HA 0.340 4.660 4.320 -0.000 0.000 0.231 61 A C 0.907 178.523 177.584 0.054 0.000 0.952 61 A CA -0.327 51.692 52.037 -0.029 0.000 1.044 61 A CB 0.267 19.234 19.000 -0.054 0.000 1.236 61 A HN 0.040 nan 8.150 nan 0.000 0.525 62 S N 0.738 116.447 115.700 0.016 0.000 2.383 62 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 62 S C 1.131 175.827 174.600 0.160 0.000 1.030 62 S CA 1.250 59.472 58.200 0.037 0.000 1.002 62 S CB -0.151 63.051 63.200 0.004 0.000 0.829 62 S HN 0.710 nan 8.310 nan 0.000 0.467 63 N N 1.249 120.024 118.700 0.125 0.000 2.678 63 N HA 0.163 4.903 4.740 -0.000 0.000 0.231 63 N C 0.818 176.413 175.510 0.141 0.000 1.038 63 N CA 0.052 53.178 53.050 0.128 0.000 0.932 63 N CB 0.999 39.531 38.487 0.075 0.000 1.176 63 N HN 0.206 nan 8.380 nan 0.000 0.511 64 S N 2.188 117.985 115.700 0.161 0.000 2.419 64 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 64 S C 1.882 176.576 174.600 0.156 0.000 1.016 64 S CA 0.912 59.166 58.200 0.091 0.000 0.974 64 S CB -0.152 62.919 63.200 -0.216 0.000 0.786 64 S HN 0.463 nan 8.310 nan 0.000 0.492 65 A N 2.556 125.444 122.820 0.114 0.000 1.933 65 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 65 A C 2.229 179.964 177.584 0.252 0.000 1.175 65 A CA 1.455 53.569 52.037 0.129 0.000 0.628 65 A CB -0.477 18.563 19.000 0.068 0.000 0.814 65 A HN 0.902 nan 8.150 nan 0.000 0.444 66 E N -2.027 118.289 120.200 0.194 0.000 2.413 66 E HA 0.050 4.400 4.350 -0.000 0.000 0.203 66 E C -0.274 176.338 176.600 0.021 0.000 0.957 66 E CA 0.330 56.817 56.400 0.146 0.000 0.950 66 E CB 0.084 29.825 29.700 0.068 0.000 0.957 66 E HN 0.359 nan 8.360 nan 0.000 0.497 67 D N 1.177 121.589 120.400 0.021 0.000 2.559 67 D HA 0.027 4.667 4.640 -0.000 0.000 0.234 67 D C 0.986 177.215 176.300 -0.118 0.000 1.226 67 D CA -0.321 53.611 54.000 -0.114 0.000 0.830 67 D CB -0.191 40.572 40.800 -0.063 0.000 1.028 67 D HN 0.404 nan 8.370 nan 0.000 0.492 68 W N 0.900 122.181 121.300 -0.033 0.000 2.392 68 W HA -0.069 4.591 4.660 -0.000 0.000 0.279 68 W C 1.236 177.735 176.519 -0.033 0.000 1.225 68 W CA -0.000 57.320 57.345 -0.042 0.000 1.233 68 W CB -0.829 28.615 29.460 -0.027 0.000 1.122 68 W HN -0.029 nan 8.180 nan 0.000 0.561 69 R N 0.861 120.938 120.500 -0.705 0.000 2.152 69 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 69 R C 1.573 177.734 176.300 -0.232 0.000 1.117 69 R CA 1.377 57.138 56.100 -0.565 0.000 0.981 69 R CB -0.409 29.417 30.300 -0.790 0.000 0.870 69 R HN 0.140 nan 8.270 nan 0.000 0.451 70 N N 0.665 119.239 118.700 -0.210 0.000 2.521 70 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 70 N C 0.051 175.477 175.510 -0.141 0.000 1.146 70 N CA 0.550 53.511 53.050 -0.148 0.000 0.893 70 N CB 0.124 38.525 38.487 -0.143 0.000 0.975 70 N HN 0.170 nan 8.380 nan 0.000 0.451 71 L N 0.930 122.072 121.223 -0.135 0.000 2.315 71 L HA 0.300 4.640 4.340 -0.000 0.000 0.283 71 L C 1.196 178.093 176.870 0.045 0.000 1.089 71 L CA -0.608 54.103 54.840 -0.215 0.000 0.833 71 L CB 0.762 42.663 42.059 -0.263 0.000 1.170 71 L HN -0.004 nan 8.230 nan 0.000 0.442 72 G N 1.588 110.455 108.800 0.112 0.000 2.522 72 G HA2 0.517 4.477 3.960 -0.000 0.000 0.304 72 G HA3 0.517 4.477 3.960 -0.000 0.000 0.304 72 G C -0.105 174.992 174.900 0.329 0.000 1.210 72 G CA -0.392 44.829 45.100 0.201 0.000 0.960 72 G HN 0.529 nan 8.290 nan 0.000 0.497 73 T N -2.183 112.485 114.554 0.191 0.000 2.904 73 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 73 T C 1.281 176.018 174.700 0.062 0.000 1.018 73 T CA 0.042 62.218 62.100 0.127 0.000 1.075 73 T CB 1.598 70.530 68.868 0.106 0.000 0.986 73 T HN 1.039 nan 8.240 nan 0.000 0.523 74 V N -1.130 118.745 119.914 -0.066 0.000 3.565 74 V HA 0.411 4.531 4.120 -0.000 0.000 0.260 74 V C 0.610 176.704 176.094 -0.001 0.000 1.231 74 V CA -0.385 61.817 62.300 -0.164 0.000 1.100 74 V CB -1.079 30.281 31.823 -0.771 0.000 0.807 74 V HN 0.750 nan 8.190 nan 0.000 0.454 75 F N 5.129 125.050 119.950 -0.048 0.000 2.504 75 F HA 0.501 5.028 4.527 -0.000 0.000 0.369 75 F C -1.507 174.309 175.800 0.027 0.000 1.082 75 F CA -2.616 55.388 58.000 0.007 0.000 1.216 75 F CB 0.751 39.751 39.000 -0.001 0.000 1.108 75 F HN 0.082 nan 8.300 nan 0.000 0.554 76 P HA -0.001 nan 4.420 nan 0.000 0.241 76 P C -0.487 176.645 177.300 -0.281 0.000 1.760 76 P CA -0.128 62.739 63.100 -0.388 0.000 1.081 76 P CB 0.136 31.602 31.700 -0.390 0.000 1.975 77 K N 1.960 122.373 120.400 0.022 0.000 2.380 77 K HA 0.083 4.403 4.320 -0.000 0.000 0.267 77 K C 0.274 176.920 176.600 0.076 0.000 0.990 77 K CA -0.115 56.274 56.287 0.170 0.000 0.946 77 K CB 0.452 33.066 32.500 0.189 0.000 0.937 77 K HN 0.275 nan 8.250 nan 0.000 0.491 78 D N 3.278 123.734 120.400 0.092 0.000 2.449 78 D HA -0.006 4.634 4.640 -0.000 0.000 0.236 78 D C 0.182 176.508 176.300 0.042 0.000 1.149 78 D CA 0.887 54.920 54.000 0.055 0.000 0.878 78 D CB 0.481 41.315 40.800 0.057 0.000 1.198 78 D HN 0.284 nan 8.370 nan 0.000 0.446 79 K N 0.000 120.416 120.400 0.027 0.000 0.000 79 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 79 K CA 0.000 56.300 56.287 0.022 0.000 0.000 79 K CB 0.000 32.515 32.500 0.025 0.000 0.000 79 K HN 0.000 nan 8.250 nan 0.000 0.000