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 3i8h_1_W DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.001 0.000 0.893 8 R CA 0.000 56.101 56.100 0.001 0.000 0.921 8 R CB 0.000 30.301 30.300 0.002 0.000 0.687 9 N N 1.983 120.685 118.700 0.003 0.000 2.478 9 N HA 0.295 5.035 4.740 -0.000 0.000 0.275 9 N C -0.792 174.720 175.510 0.004 0.000 1.221 9 N CA -0.440 52.612 53.050 0.004 0.000 0.979 9 N CB 1.804 40.295 38.487 0.007 0.000 1.202 9 N HN -0.090 nan 8.380 nan 0.000 0.564 10 L N 1.396 122.622 121.223 0.005 0.000 2.384 10 L HA 0.267 4.607 4.340 -0.000 0.000 0.261 10 L C 0.650 177.526 176.870 0.010 0.000 1.024 10 L CA -0.185 54.658 54.840 0.006 0.000 0.899 10 L CB 0.820 42.880 42.059 0.003 0.000 1.243 10 L HN 0.648 nan 8.230 nan 0.000 0.449 11 S N 2.055 117.762 115.700 0.011 0.000 2.461 11 S HA -0.264 4.206 4.470 -0.000 0.000 0.249 11 S C 1.908 176.518 174.600 0.017 0.000 1.012 11 S CA 1.431 59.639 58.200 0.014 0.000 0.982 11 S CB -0.217 62.989 63.200 0.011 0.000 0.764 11 S HN 0.793 nan 8.310 nan 0.000 0.506 12 A N 1.462 124.291 122.820 0.015 0.000 2.172 12 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 12 A C 1.912 179.512 177.584 0.025 0.000 1.154 12 A CA 1.040 53.087 52.037 0.017 0.000 0.701 12 A CB -0.677 18.330 19.000 0.012 0.000 0.789 12 A HN 0.581 nan 8.150 nan 0.000 0.465 13 L N -1.327 119.913 121.223 0.029 0.000 2.447 13 L HA -0.052 4.288 4.340 -0.000 0.000 0.225 13 L C 1.770 178.687 176.870 0.078 0.000 1.148 13 L CA 2.222 57.090 54.840 0.047 0.000 0.808 13 L CB -1.128 40.958 42.059 0.044 0.000 0.928 13 L HN 0.346 nan 8.230 nan 0.000 0.448 14 K N 0.338 120.769 120.400 0.052 0.000 2.127 14 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 14 K C 2.057 178.690 176.600 0.054 0.000 1.047 14 K CA 1.365 57.678 56.287 0.044 0.000 0.927 14 K CB -0.072 32.443 32.500 0.025 0.000 0.716 14 K HN 0.327 nan 8.250 nan 0.000 0.450 15 R N -0.067 120.467 120.500 0.058 0.000 2.261 15 R HA -0.186 4.154 4.340 -0.000 0.000 0.236 15 R C 2.058 178.422 176.300 0.106 0.000 1.141 15 R CA 1.376 57.513 56.100 0.061 0.000 1.001 15 R CB -0.788 29.541 30.300 0.049 0.000 0.866 15 R HN 0.625 nan 8.270 nan 0.000 0.468 16 H N 0.679 119.751 119.070 0.002 0.000 2.276 16 H HA 0.055 4.611 4.556 -0.000 0.000 0.307 16 H C 1.909 177.238 175.328 0.002 0.000 1.061 16 H CA 0.847 56.896 56.048 0.002 0.000 1.336 16 H CB 0.300 30.063 29.762 0.002 0.000 1.396 16 H HN 0.028 nan 8.280 nan 0.000 0.503 17 R N 0.412 120.850 120.500 -0.105 0.000 2.140 17 R HA -0.223 4.117 4.340 -0.000 0.000 0.250 17 R C 2.598 178.832 176.300 -0.111 0.000 1.150 17 R CA 1.995 57.993 56.100 -0.170 0.000 0.966 17 R CB -0.330 29.927 30.300 -0.072 0.000 0.869 17 R HN 0.563 nan 8.270 nan 0.000 0.445 18 Q N 0.018 119.791 119.800 -0.044 0.000 2.083 18 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 18 Q C 2.160 178.147 176.000 -0.021 0.000 0.969 18 Q CA 1.535 57.324 55.803 -0.023 0.000 0.838 18 Q CB -0.033 28.705 28.738 0.000 0.000 0.900 18 Q HN 0.204 nan 8.270 nan 0.000 0.436 19 S N 0.186 115.885 115.700 -0.001 0.000 2.392 19 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 19 S C 1.873 176.469 174.600 -0.007 0.000 1.041 19 S CA 1.329 59.544 58.200 0.026 0.000 1.026 19 S CB -0.301 62.965 63.200 0.110 0.000 0.845 19 S HN 0.391 nan 8.310 nan 0.000 0.465 20 L N 0.598 121.777 121.223 -0.073 0.000 1.973 20 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 20 L C 2.634 179.476 176.870 -0.047 0.000 1.073 20 L CA 1.582 56.374 54.840 -0.080 0.000 0.746 20 L CB -0.831 41.130 42.059 -0.163 0.000 0.891 20 L HN 0.259 nan 8.230 nan 0.000 0.433 21 K N 0.322 120.691 120.400 -0.051 0.000 2.107 21 K HA -0.241 4.079 4.320 -0.000 0.000 0.211 21 K C 2.199 178.788 176.600 -0.017 0.000 1.049 21 K CA 1.748 58.016 56.287 -0.031 0.000 0.927 21 K CB -0.306 32.177 32.500 -0.028 0.000 0.714 21 K HN 0.322 nan 8.250 nan 0.000 0.452 22 R N 0.455 120.948 120.500 -0.012 0.000 2.073 22 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 22 R C 2.542 178.843 176.300 0.002 0.000 1.134 22 R CA 1.222 57.321 56.100 -0.001 0.000 0.952 22 R CB -0.367 29.937 30.300 0.007 0.000 0.850 22 R HN 0.228 nan 8.270 nan 0.000 0.433 23 R N 1.213 121.714 120.500 0.001 0.000 2.073 23 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 23 R C 2.207 178.507 176.300 -0.000 0.000 1.134 23 R CA 1.159 57.262 56.100 0.005 0.000 0.952 23 R CB -0.383 29.921 30.300 0.008 0.000 0.850 23 R HN 0.182 nan 8.270 nan 0.000 0.433 24 L N 1.717 122.936 121.223 -0.007 0.000 1.956 24 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 24 L C 2.461 179.327 176.870 -0.006 0.000 1.073 24 L CA 1.985 56.819 54.840 -0.009 0.000 0.762 24 L CB -1.059 40.991 42.059 -0.015 0.000 0.889 24 L HN 0.282 nan 8.230 nan 0.000 0.433 25 R N 0.153 120.649 120.500 -0.006 0.000 2.097 25 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 25 R C 1.715 178.012 176.300 -0.004 0.000 1.135 25 R CA 2.063 58.160 56.100 -0.005 0.000 0.934 25 R CB -0.738 29.559 30.300 -0.005 0.000 0.846 25 R HN 0.747 nan 8.270 nan 0.000 0.431 26 N N 0.471 119.171 118.700 -0.001 0.000 2.521 26 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 26 N C 1.674 177.185 175.510 0.001 0.000 1.146 26 N CA 0.159 53.209 53.050 0.000 0.000 0.893 26 N CB 0.082 38.573 38.487 0.006 0.000 0.975 26 N HN 0.096 nan 8.380 nan 0.000 0.451 27 K N 1.293 121.694 120.400 0.001 0.000 2.137 27 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 27 K C 1.874 178.474 176.600 -0.001 0.000 1.052 27 K CA 0.884 57.172 56.287 0.001 0.000 0.961 27 K CB -0.031 32.469 32.500 0.001 0.000 0.741 27 K HN 0.240 nan 8.250 nan 0.000 0.452 28 A N 2.607 125.426 122.820 -0.003 0.000 1.843 28 A HA -0.154 4.166 4.320 -0.000 0.000 0.213 28 A C 1.932 179.513 177.584 -0.005 0.000 1.202 28 A CA 1.689 53.723 52.037 -0.004 0.000 0.607 28 A CB -0.498 18.499 19.000 -0.005 0.000 0.847 28 A HN 0.464 nan 8.150 nan 0.000 0.445 29 K N -0.320 120.076 120.400 -0.007 0.000 2.281 29 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 29 K C 1.739 178.334 176.600 -0.009 0.000 1.046 29 K CA 1.700 57.981 56.287 -0.009 0.000 0.938 29 K CB -0.146 32.346 32.500 -0.013 0.000 0.737 29 K HN 0.268 nan 8.250 nan 0.000 0.458 30 K N 2.032 122.428 120.400 -0.006 0.000 2.007 30 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 30 K C 2.238 178.836 176.600 -0.003 0.000 1.047 30 K CA 1.929 58.213 56.287 -0.004 0.000 0.937 30 K CB -0.332 32.168 32.500 -0.000 0.000 0.718 30 K HN 0.310 nan 8.250 nan 0.000 0.438 31 S N 0.143 115.841 115.700 -0.002 0.000 2.382 31 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 31 S C 2.206 176.805 174.600 -0.003 0.000 1.027 31 S CA 0.998 59.197 58.200 -0.002 0.000 0.991 31 S CB -0.682 62.517 63.200 -0.001 0.000 0.823 31 S HN 0.343 nan 8.310 nan 0.000 0.469 32 A N 2.854 125.671 122.820 -0.004 0.000 1.865 32 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 32 A C 2.243 179.823 177.584 -0.005 0.000 1.191 32 A CA 1.628 53.662 52.037 -0.005 0.000 0.623 32 A CB -0.886 18.110 19.000 -0.007 0.000 0.826 32 A HN 0.490 nan 8.150 nan 0.000 0.444 33 I N 0.098 120.664 120.570 -0.007 0.000 2.087 33 I HA -0.328 3.842 4.170 -0.000 0.000 0.240 33 I C 2.361 178.475 176.117 -0.005 0.000 1.054 33 I CA 2.188 63.484 61.300 -0.007 0.000 1.311 33 I CB -1.340 36.656 38.000 -0.008 0.000 1.024 33 I HN 0.417 nan 8.210 nan 0.000 0.402 34 K N 0.371 120.769 120.400 -0.003 0.000 2.001 34 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 34 K C 2.018 178.617 176.600 -0.002 0.000 1.050 34 K CA 2.655 58.941 56.287 -0.002 0.000 0.934 34 K CB -0.663 31.837 32.500 -0.001 0.000 0.718 34 K HN 0.545 nan 8.250 nan 0.000 0.443 35 T N 0.776 115.328 114.554 -0.002 0.000 2.699 35 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 35 T C 1.871 176.570 174.700 -0.003 0.000 1.036 35 T CA 0.997 63.096 62.100 -0.002 0.000 1.147 35 T CB -0.235 68.632 68.868 -0.002 0.000 0.862 35 T HN -0.033 nan 8.240 nan 0.000 0.446 36 L N 1.162 122.383 121.223 -0.003 0.000 2.109 36 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 36 L C 2.978 179.846 176.870 -0.003 0.000 1.086 36 L CA 1.350 56.188 54.840 -0.004 0.000 0.760 36 L CB -1.591 40.465 42.059 -0.005 0.000 0.910 36 L HN 0.351 nan 8.230 nan 0.000 0.437 37 S N -0.127 115.571 115.700 -0.003 0.000 2.370 37 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 37 S C 1.895 176.494 174.600 -0.002 0.000 1.033 37 S CA 1.232 59.431 58.200 -0.002 0.000 1.011 37 S CB -0.017 63.181 63.200 -0.002 0.000 0.852 37 S HN 0.387 nan 8.310 nan 0.000 0.457 38 K N 1.281 121.680 120.400 -0.002 0.000 1.977 38 K HA -0.149 4.171 4.320 -0.000 0.000 0.218 38 K C 2.165 178.764 176.600 -0.001 0.000 1.051 38 K CA 1.461 57.747 56.287 -0.001 0.000 0.953 38 K CB -0.313 32.187 32.500 -0.001 0.000 0.727 38 K HN 0.237 nan 8.250 nan 0.000 0.445 39 K N 0.525 120.924 120.400 -0.002 0.000 2.090 39 K HA -0.303 4.017 4.320 -0.000 0.000 0.218 39 K C 2.259 178.858 176.600 -0.002 0.000 1.055 39 K CA 1.885 58.171 56.287 -0.002 0.000 0.941 39 K CB -0.526 31.973 32.500 -0.002 0.000 0.722 39 K HN 0.260 nan 8.250 nan 0.000 0.458 40 A N 2.163 124.982 122.820 -0.002 0.000 1.848 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 40 A C 2.292 179.875 177.584 -0.001 0.000 1.220 40 A CA 2.315 54.351 52.037 -0.002 0.000 0.645 40 A CB -1.130 17.869 19.000 -0.002 0.000 0.842 40 A HN 0.463 nan 8.150 nan 0.000 0.451 41 I N -2.384 118.186 120.570 -0.001 0.000 2.315 41 I HA -0.329 3.841 4.170 -0.000 0.000 0.251 41 I C 2.453 178.570 176.117 -0.001 0.000 1.125 41 I CA 2.370 63.669 61.300 -0.001 0.000 1.392 41 I CB -0.788 37.212 38.000 -0.000 0.000 1.065 41 I HN 0.368 nan 8.210 nan 0.000 0.424 42 Q N 1.759 121.558 119.800 -0.001 0.000 2.061 42 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 42 Q C 2.166 178.165 176.000 -0.001 0.000 0.984 42 Q CA 1.985 57.787 55.803 -0.001 0.000 0.846 42 Q CB -0.265 28.472 28.738 -0.001 0.000 0.902 42 Q HN 0.669 nan 8.270 nan 0.000 0.421 43 L N -0.893 120.330 121.223 -0.001 0.000 2.341 43 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 43 L C 2.202 179.071 176.870 -0.001 0.000 1.115 43 L CA 0.521 55.360 54.840 -0.001 0.000 0.820 43 L CB -0.624 41.435 42.059 -0.001 0.000 0.944 43 L HN 0.201 nan 8.230 nan 0.000 0.452 44 A N 0.045 122.865 122.820 -0.001 0.000 1.855 44 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 44 A C 2.327 179.911 177.584 -0.000 0.000 1.191 44 A CA 1.333 53.370 52.037 -0.001 0.000 0.613 44 A CB -0.511 18.489 19.000 -0.001 0.000 0.829 44 A HN 0.334 nan 8.150 nan 0.000 0.442 45 Q N 0.057 119.857 119.800 -0.000 0.000 2.167 45 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 45 Q C 1.890 177.890 176.000 -0.000 0.000 0.970 45 Q CA 1.967 57.770 55.803 -0.000 0.000 0.855 45 Q CB -0.266 28.472 28.738 -0.000 0.000 0.911 45 Q HN 0.833 nan 8.270 nan 0.000 0.438 46 E N -0.446 119.753 120.200 -0.000 0.000 2.204 46 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 46 E C 0.032 176.632 176.600 -0.000 0.000 0.989 46 E CA 0.791 57.191 56.400 -0.000 0.000 0.824 46 E CB -0.176 29.523 29.700 -0.000 0.000 0.756 46 E HN 0.451 nan 8.360 nan 0.000 0.477 47 G N 1.567 110.366 108.800 -0.000 0.000 2.788 47 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.249 47 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.249 47 G C -0.197 174.703 174.900 -0.001 0.000 1.008 47 G CA 0.225 45.325 45.100 -0.000 0.000 1.220 47 G HN 0.104 nan 8.290 nan 0.000 0.506 48 K N 1.135 121.535 120.400 -0.001 0.000 3.257 48 K HA 0.587 4.907 4.320 -0.000 0.000 0.196 48 K C 1.627 178.227 176.600 -0.001 0.000 1.089 48 K CA 0.560 56.847 56.287 -0.001 0.000 0.959 48 K CB 0.279 32.778 32.500 -0.001 0.000 0.719 48 K HN 1.579 nan 8.250 nan 0.000 0.446 49 A N 2.011 124.831 122.820 -0.001 0.000 2.649 49 A HA -0.436 3.884 4.320 -0.000 0.000 0.287 49 A C 1.869 179.452 177.584 -0.001 0.000 3.583 49 A CA 3.026 55.062 52.037 -0.001 0.000 0.999 49 A CB -1.112 17.887 19.000 -0.001 0.000 0.544 49 A HN 0.656 nan 8.150 nan 0.000 0.393 50 E N 0.306 120.506 120.200 -0.001 0.000 2.031 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 50 E C 1.782 178.382 176.600 -0.001 0.000 0.994 50 E CA 1.429 57.828 56.400 -0.001 0.000 0.800 50 E CB -0.718 28.982 29.700 -0.001 0.000 0.752 50 E HN 0.881 nan 8.360 nan 0.000 0.447 51 E N 1.335 121.534 120.200 -0.001 0.000 2.209 51 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 51 E C 2.167 178.766 176.600 -0.002 0.000 0.993 51 E CA 1.113 57.512 56.400 -0.001 0.000 0.819 51 E CB -0.258 29.442 29.700 -0.001 0.000 0.745 51 E HN 0.409 nan 8.360 nan 0.000 0.477 52 A N 2.101 124.920 122.820 -0.001 0.000 1.840 52 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 52 A C 2.175 179.758 177.584 -0.002 0.000 1.198 52 A CA 0.715 52.751 52.037 -0.001 0.000 0.608 52 A CB -0.606 18.394 19.000 -0.001 0.000 0.839 52 A HN 0.187 nan 8.150 nan 0.000 0.443 53 L N -0.319 120.903 121.223 -0.002 0.000 2.711 53 L HA 0.003 4.343 4.340 -0.000 0.000 0.242 53 L C 2.115 178.984 176.870 -0.002 0.000 1.153 53 L CA 0.877 55.716 54.840 -0.002 0.000 0.898 53 L CB -0.201 41.857 42.059 -0.001 0.000 1.044 53 L HN 0.548 nan 8.230 nan 0.000 0.437 54 K N 0.291 120.690 120.400 -0.002 0.000 2.240 54 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 54 K C 2.050 178.648 176.600 -0.003 0.000 1.053 54 K CA 0.219 56.504 56.287 -0.002 0.000 0.973 54 K CB 0.307 32.806 32.500 -0.002 0.000 0.924 54 K HN -0.004 nan 8.250 nan 0.000 0.477 55 I N 2.002 122.570 120.570 -0.003 0.000 2.142 55 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 55 I C 2.548 178.662 176.117 -0.003 0.000 1.078 55 I CA 1.406 62.704 61.300 -0.003 0.000 1.343 55 I CB -0.858 37.140 38.000 -0.003 0.000 1.046 55 I HN 0.464 nan 8.210 nan 0.000 0.405 56 M N 0.382 119.980 119.600 -0.003 0.000 2.113 56 M HA -0.328 4.152 4.480 -0.000 0.000 0.255 56 M C 2.505 178.803 176.300 -0.004 0.000 1.073 56 M CA 2.112 57.410 55.300 -0.003 0.000 1.091 56 M CB -0.541 32.057 32.600 -0.002 0.000 1.309 56 M HN 0.190 nan 8.290 nan 0.000 0.407 57 R N 0.200 120.697 120.500 -0.004 0.000 2.081 57 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 57 R C 2.141 178.438 176.300 -0.005 0.000 1.131 57 R CA 2.166 58.263 56.100 -0.004 0.000 0.960 57 R CB -0.300 29.998 30.300 -0.004 0.000 0.856 57 R HN 0.204 nan 8.270 nan 0.000 0.436 58 K N 0.505 120.902 120.400 -0.005 0.000 2.147 58 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 58 K C 1.681 178.277 176.600 -0.007 0.000 1.049 58 K CA 1.693 57.976 56.287 -0.006 0.000 0.936 58 K CB -0.289 32.208 32.500 -0.005 0.000 0.722 58 K HN 0.293 nan 8.250 nan 0.000 0.446 59 A N 0.535 123.351 122.820 -0.007 0.000 1.929 59 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 59 A C 2.141 179.720 177.584 -0.009 0.000 1.176 59 A CA 1.470 53.502 52.037 -0.007 0.000 0.628 59 A CB -0.577 18.420 19.000 -0.006 0.000 0.816 59 A HN 0.554 nan 8.150 nan 0.000 0.444 60 E N -0.111 120.084 120.200 -0.008 0.000 2.085 60 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 60 E C 2.185 178.778 176.600 -0.012 0.000 0.994 60 E CA 1.323 57.717 56.400 -0.009 0.000 0.801 60 E CB -0.138 29.558 29.700 -0.007 0.000 0.743 60 E HN 0.584 nan 8.360 nan 0.000 0.453 61 S N 0.204 115.898 115.700 -0.011 0.000 2.378 61 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 61 S C 2.036 176.626 174.600 -0.018 0.000 1.037 61 S CA 1.653 59.845 58.200 -0.013 0.000 1.069 61 S CB -0.538 62.655 63.200 -0.011 0.000 1.006 61 S HN 0.344 nan 8.310 nan 0.000 0.423 62 L N 1.238 122.451 121.223 -0.016 0.000 2.085 62 L HA -0.228 4.112 4.340 -0.000 0.000 0.218 62 L C 2.422 179.277 176.870 -0.025 0.000 1.080 62 L CA 1.843 56.672 54.840 -0.019 0.000 0.776 62 L CB -0.716 41.334 42.059 -0.015 0.000 0.891 62 L HN 0.448 nan 8.230 nan 0.000 0.437 63 I N -0.005 120.551 120.570 -0.023 0.000 2.045 63 I HA -0.344 3.826 4.170 -0.000 0.000 0.233 63 I C 1.976 178.068 176.117 -0.043 0.000 1.048 63 I CA 2.125 63.409 61.300 -0.028 0.000 1.313 63 I CB -0.618 37.370 38.000 -0.019 0.000 1.043 63 I HN 0.300 nan 8.210 nan 0.000 0.393 64 D N 0.404 120.781 120.400 -0.038 0.000 2.309 64 D HA -0.193 4.447 4.640 -0.000 0.000 0.212 64 D C 1.959 178.222 176.300 -0.062 0.000 0.968 64 D CA 0.793 54.763 54.000 -0.050 0.000 0.882 64 D CB -0.153 40.628 40.800 -0.032 0.000 0.918 64 D HN 0.267 nan 8.370 nan 0.000 0.503 65 K N 0.005 120.376 120.400 -0.049 0.000 2.366 65 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 65 K C 1.711 178.274 176.600 -0.061 0.000 1.044 65 K CA 0.621 56.880 56.287 -0.047 0.000 0.973 65 K CB 0.174 32.655 32.500 -0.032 0.000 0.767 65 K HN 0.150 nan 8.250 nan 0.000 0.475 66 A N 0.324 123.100 122.820 -0.074 0.000 1.942 66 A HA 0.204 4.524 4.320 -0.000 0.000 0.209 66 A C 2.173 179.663 177.584 -0.157 0.000 1.214 66 A CA 0.779 52.766 52.037 -0.083 0.000 0.686 66 A CB -0.410 18.555 19.000 -0.058 0.000 0.871 66 A HN 0.285 nan 8.150 nan 0.000 0.460 67 A N 0.663 123.362 122.820 -0.201 0.000 2.032 67 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 67 A C 1.998 179.189 177.584 -0.654 0.000 1.165 67 A CA 1.945 53.733 52.037 -0.416 0.000 0.645 67 A CB -0.520 18.325 19.000 -0.259 0.000 0.807 67 A HN 0.560 nan 8.150 nan 0.000 0.453 68 K N -0.435 119.784 120.400 -0.302 0.000 2.044 68 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 68 K C 1.501 178.021 176.600 -0.135 0.000 1.049 68 K CA 1.023 57.201 56.287 -0.182 0.000 0.927 68 K CB -0.453 31.999 32.500 -0.081 0.000 0.713 68 K HN 0.494 nan 8.250 nan 0.000 0.443 69 G N -0.049 108.681 108.800 -0.116 0.000 2.509 69 G HA2 0.044 4.004 3.960 -0.000 0.000 0.269 69 G HA3 0.044 4.004 3.960 -0.000 0.000 0.269 69 G C -0.050 174.900 174.900 0.083 0.000 1.416 69 G CA -0.549 44.547 45.100 -0.006 0.000 1.052 69 G HN 0.069 nan 8.290 nan 0.000 0.542 70 S N 0.013 115.777 115.700 0.107 0.000 2.767 70 S HA 0.221 4.691 4.470 -0.000 0.000 0.253 70 S C 0.819 175.483 174.600 0.106 0.000 1.082 70 S CA -0.183 58.107 58.200 0.150 0.000 1.148 70 S CB -0.308 62.941 63.200 0.082 0.000 0.808 70 S HN 0.523 nan 8.310 nan 0.000 0.466 71 T N 1.354 115.951 114.554 0.072 0.000 3.123 71 T HA 0.358 4.708 4.350 -0.000 0.000 0.266 71 T C 0.443 175.173 174.700 0.051 0.000 1.170 71 T CA -0.754 61.367 62.100 0.035 0.000 0.978 71 T CB 0.050 68.914 68.868 -0.007 0.000 2.402 71 T HN 0.269 nan 8.240 nan 0.000 0.525 72 L N 1.713 122.944 121.223 0.013 0.000 2.543 72 L HA 0.127 4.467 4.340 -0.000 0.000 0.285 72 L C -0.150 176.743 176.870 0.039 0.000 1.236 72 L CA 0.362 55.218 54.840 0.026 0.000 0.871 72 L CB 0.177 42.234 42.059 -0.004 0.000 1.121 72 L HN 0.603 nan 8.230 nan 0.000 0.501 73 H N 3.775 122.846 119.070 0.002 0.000 2.905 73 H HA 0.444 5.000 4.556 -0.000 0.000 0.280 73 H C -0.614 174.715 175.328 0.001 0.000 1.445 73 H CA -0.356 55.693 56.048 0.001 0.000 1.165 73 H CB 1.431 31.194 29.762 0.002 0.000 1.857 73 H HN 0.612 nan 8.280 nan 0.000 0.567 74 K N -0.529 120.132 120.400 0.436 0.000 1.614 74 K HA -0.175 4.145 4.320 -0.000 0.000 0.598 74 K C 0.414 177.082 176.600 0.114 0.000 1.905 74 K CA 1.028 57.420 56.287 0.174 0.000 0.893 74 K CB -1.407 31.134 32.500 0.068 0.000 1.564 74 K HN 0.862 nan 8.250 nan 0.000 0.601 75 N N 1.208 119.945 118.700 0.062 0.000 2.375 75 N HA 0.198 4.938 4.740 -0.000 0.000 0.220 75 N C 0.941 176.470 175.510 0.033 0.000 1.170 75 N CA 0.766 53.840 53.050 0.040 0.000 0.833 75 N CB 0.244 38.747 38.487 0.026 0.000 1.069 75 N HN 0.509 nan 8.380 nan 0.000 0.479 76 A N 1.103 123.948 122.820 0.042 0.000 1.871 76 A HA 0.336 4.656 4.320 -0.000 0.000 0.211 76 A C 2.357 179.953 177.584 0.021 0.000 1.207 76 A CA 0.996 53.051 52.037 0.030 0.000 0.620 76 A CB -0.826 18.196 19.000 0.037 0.000 0.860 76 A HN 0.314 nan 8.150 nan 0.000 0.450 77 A N 0.264 123.095 122.820 0.020 0.000 1.958 77 A HA 0.012 4.332 4.320 -0.000 0.000 0.221 77 A C 2.444 180.031 177.584 0.005 0.000 1.178 77 A CA 2.476 54.514 52.037 0.003 0.000 0.642 77 A CB -1.024 17.968 19.000 -0.014 0.000 0.816 77 A HN 1.092 nan 8.150 nan 0.000 0.453 78 A N -0.459 122.368 122.820 0.012 0.000 1.877 78 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 78 A C 2.257 179.846 177.584 0.008 0.000 1.186 78 A CA 1.734 53.777 52.037 0.010 0.000 0.620 78 A CB -0.515 18.493 19.000 0.015 0.000 0.822 78 A HN 0.569 nan 8.150 nan 0.000 0.443 79 R N -0.818 119.688 120.500 0.010 0.000 2.152 79 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 79 R C 2.161 178.464 176.300 0.006 0.000 1.117 79 R CA 1.018 57.123 56.100 0.008 0.000 0.981 79 R CB -0.144 30.162 30.300 0.010 0.000 0.870 79 R HN 0.384 nan 8.270 nan 0.000 0.451 80 R N 0.780 121.283 120.500 0.005 0.000 2.057 80 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 80 R C 2.150 178.450 176.300 0.001 0.000 1.136 80 R CA 1.465 57.566 56.100 0.003 0.000 0.952 80 R CB -0.400 29.900 30.300 0.001 0.000 0.848 80 R HN 0.239 nan 8.270 nan 0.000 0.430 81 K N 1.021 121.421 120.400 0.000 0.000 2.026 81 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 81 K C 2.280 178.880 176.600 0.001 0.000 1.048 81 K CA 1.800 58.086 56.287 -0.001 0.000 0.929 81 K CB -0.292 32.207 32.500 -0.001 0.000 0.713 81 K HN 0.210 nan 8.250 nan 0.000 0.439 82 S N 1.394 117.095 115.700 0.002 0.000 2.381 82 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 82 S C 2.064 176.666 174.600 0.002 0.000 1.052 82 S CA 1.516 59.718 58.200 0.003 0.000 1.068 82 S CB -0.353 62.850 63.200 0.004 0.000 0.918 82 S HN 0.270 nan 8.310 nan 0.000 0.448 83 R N 0.284 120.786 120.500 0.002 0.000 2.080 83 R HA 0.266 4.606 4.340 -0.000 0.000 0.222 83 R C 2.500 178.800 176.300 0.001 0.000 1.107 83 R CA 0.714 56.815 56.100 0.002 0.000 0.980 83 R CB -0.575 29.726 30.300 0.002 0.000 0.879 83 R HN 0.344 nan 8.270 nan 0.000 0.439 84 L N 2.049 123.272 121.223 0.001 0.000 1.957 84 L HA -0.265 4.075 4.340 -0.000 0.000 0.228 84 L C 2.118 178.988 176.870 -0.000 0.000 1.086 84 L CA 2.365 57.205 54.840 -0.000 0.000 0.796 84 L CB -0.768 41.290 42.059 -0.001 0.000 0.900 84 L HN 0.311 nan 8.230 nan 0.000 0.439 85 M N -1.379 118.220 119.600 -0.000 0.000 2.476 85 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 85 M C 2.104 178.404 176.300 0.000 0.000 1.079 85 M CA 1.388 56.688 55.300 -0.000 0.000 1.104 85 M CB -0.773 31.826 32.600 -0.001 0.000 1.409 85 M HN 0.243 nan 8.290 nan 0.000 0.467 86 R N 1.215 121.715 120.500 0.001 0.000 2.237 86 R HA -0.123 4.217 4.340 -0.000 0.000 0.219 86 R C 1.850 178.150 176.300 0.001 0.000 1.080 86 R CA 1.369 57.470 56.100 0.001 0.000 0.995 86 R CB 0.129 30.430 30.300 0.001 0.000 0.875 86 R HN 0.281 nan 8.270 nan 0.000 0.462 87 K N -0.440 119.960 120.400 0.000 0.000 2.214 87 K HA 0.083 4.403 4.320 -0.000 0.000 0.210 87 K C 1.747 178.347 176.600 0.000 0.000 1.036 87 K CA 1.092 57.379 56.287 0.000 0.000 0.958 87 K CB -0.424 32.076 32.500 0.000 0.000 0.973 87 K HN -0.048 nan 8.250 nan 0.000 0.466 88 V N 2.319 122.233 119.914 -0.000 0.000 2.311 88 V HA -0.388 3.732 4.120 -0.000 0.000 0.259 88 V C 2.578 178.672 176.094 -0.000 0.000 1.086 88 V CA 2.579 64.879 62.300 -0.000 0.000 1.078 88 V CB -0.610 31.213 31.823 -0.001 0.000 0.668 88 V HN 0.403 nan 8.190 nan 0.000 0.452 89 R N -0.094 120.406 120.500 -0.000 0.000 2.070 89 R HA -0.194 4.146 4.340 -0.000 0.000 0.233 89 R C 2.156 178.456 176.300 0.000 0.000 1.137 89 R CA 1.906 58.006 56.100 -0.000 0.000 0.945 89 R CB -0.257 30.043 30.300 0.000 0.000 0.845 89 R HN 0.603 nan 8.270 nan 0.000 0.430 90 Q N -0.030 119.770 119.800 0.000 0.000 2.452 90 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 90 Q C 1.153 177.153 176.000 0.000 0.000 0.966 90 Q CA 0.261 56.064 55.803 0.000 0.000 0.964 90 Q CB 0.339 29.077 28.738 0.000 0.000 0.992 90 Q HN 0.446 nan 8.270 nan 0.000 0.517 91 L N -1.530 119.693 121.223 0.000 0.000 2.766 91 L HA 0.120 4.460 4.340 -0.000 0.000 0.241 91 L C 1.380 178.250 176.870 -0.000 0.000 1.080 91 L CA 0.206 55.045 54.840 -0.000 0.000 0.909 91 L CB 0.469 42.528 42.059 -0.000 0.000 1.277 91 L HN 0.220 nan 8.230 nan 0.000 0.510 92 L N 0.314 121.537 121.223 -0.000 0.000 2.616 92 L HA 0.040 4.380 4.340 -0.000 0.000 0.229 92 L C 2.258 179.128 176.870 -0.000 0.000 1.110 92 L CA 0.158 54.998 54.840 -0.000 0.000 0.884 92 L CB 0.180 42.239 42.059 -0.000 0.000 1.115 92 L HN 0.245 nan 8.230 nan 0.000 0.481 93 E N 1.080 121.280 120.200 -0.000 0.000 2.435 93 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 93 E C 0.781 177.382 176.600 0.000 0.000 1.029 93 E CA 0.474 56.874 56.400 0.000 0.000 0.865 93 E CB 0.252 29.952 29.700 0.000 0.000 0.833 93 E HN 0.226 nan 8.360 nan 0.000 0.510 94 A N 1.330 124.150 122.820 0.000 0.000 3.078 94 A HA 0.632 4.952 4.320 -0.000 0.000 0.279 94 A C 0.647 178.231 177.584 -0.000 0.000 1.594 94 A CA 0.425 52.462 52.037 0.000 0.000 1.301 94 A CB -0.970 18.030 19.000 0.000 0.000 1.162 94 A HN 0.650 nan 8.150 nan 0.000 0.585 95 A N 0.072 122.892 122.820 -0.000 0.000 5.544 95 A HA 0.346 4.666 4.320 -0.000 0.000 0.230 95 A C 1.836 179.420 177.584 -0.000 0.000 2.406 95 A CA 0.855 52.892 52.037 -0.000 0.000 0.705 95 A CB -1.780 17.220 19.000 -0.000 0.000 0.875 95 A HN 2.621 nan 8.150 nan 0.000 0.322 96 G N -0.372 108.428 108.800 -0.000 0.000 4.297 96 G HA2 0.300 4.260 3.960 -0.000 0.000 0.359 96 G HA3 0.300 4.260 3.960 -0.000 0.000 0.359 96 G C 1.108 176.007 174.900 -0.000 0.000 1.454 96 G CA 3.127 48.227 45.100 -0.000 0.000 1.272 96 G HN 3.509 nan 8.290 nan 0.000 0.797 97 A N -1.805 121.015 122.820 -0.000 0.000 2.435 97 A HA 0.331 4.651 4.320 -0.000 0.000 0.686 97 A C -2.215 175.369 177.584 -0.000 0.000 0.138 97 A CA 0.722 52.759 52.037 -0.000 0.000 0.024 97 A CB -1.064 17.936 19.000 -0.000 0.000 3.974 97 A HN 1.153 nan 8.150 nan 0.000 0.548 98 P HA 0.216 nan 4.420 nan 0.000 0.235 98 P C 0.197 177.497 177.300 -0.001 0.000 1.720 98 P CA -0.143 62.957 63.100 -0.000 0.000 1.003 98 P CB -0.195 31.505 31.700 -0.000 0.000 1.968 99 L N 2.114 123.336 121.223 -0.001 0.000 3.240 99 L HA 0.133 4.473 4.340 -0.000 0.000 0.241 99 L C 0.644 177.514 176.870 -0.001 0.000 1.473 99 L CA 0.465 55.305 54.840 -0.001 0.000 1.114 99 L CB -2.152 39.907 42.059 -0.001 0.000 1.479 99 L HN 0.238 nan 8.230 nan 0.000 0.451 100 I N -1.779 118.790 120.570 -0.001 0.000 2.183 100 I HA 0.195 4.365 4.170 -0.000 0.000 0.316 100 I C 0.581 176.698 176.117 -0.001 0.000 2.435 100 I CA -0.067 61.232 61.300 -0.001 0.000 1.010 100 I CB 0.386 38.385 38.000 -0.001 0.000 1.944 100 I HN 0.070 nan 8.210 nan 0.000 0.622 101 G N 4.489 113.289 108.800 -0.001 0.000 3.189 101 G HA2 0.373 4.333 3.960 -0.000 0.000 0.225 101 G HA3 0.373 4.333 3.960 -0.000 0.000 0.225 101 G C 1.171 176.070 174.900 -0.001 0.000 1.159 101 G CA 0.379 45.478 45.100 -0.001 0.000 0.763 101 G HN 1.479 nan 8.290 nan 0.000 0.549 102 G N 0.812 109.611 108.800 -0.001 0.000 2.984 102 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.239 102 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.239 102 G C 1.265 176.163 174.900 -0.002 0.000 1.090 102 G CA 1.673 46.772 45.100 -0.002 0.000 0.731 102 G HN 0.958 nan 8.290 nan 0.000 0.659 103 G N -0.765 108.034 108.800 -0.002 0.000 2.789 103 G HA2 0.369 4.329 3.960 -0.000 0.000 0.164 103 G HA3 0.369 4.329 3.960 -0.000 0.000 0.164 103 G C 0.189 175.089 174.900 -0.001 0.000 1.279 103 G CA 0.265 45.364 45.100 -0.002 0.000 0.741 103 G HN 0.840 nan 8.290 nan 0.000 0.685 104 L N 3.317 124.539 121.223 -0.001 0.000 2.573 104 L HA 0.441 4.781 4.340 -0.000 0.000 0.290 104 L C 0.549 177.419 176.870 -0.001 0.000 1.247 104 L CA -0.191 54.648 54.840 -0.001 0.000 0.876 104 L CB 0.638 42.696 42.059 -0.001 0.000 1.123 104 L HN 0.383 nan 8.230 nan 0.000 0.505 105 S N 4.527 120.227 115.700 -0.000 0.000 2.422 105 S HA 0.901 5.371 4.470 -0.000 0.000 0.308 105 S C -0.253 174.347 174.600 -0.000 0.000 1.097 105 S CA -0.135 58.065 58.200 -0.000 0.000 1.099 105 S CB 1.060 64.260 63.200 -0.000 0.000 0.976 105 S HN 1.240 nan 8.310 nan 0.000 0.471 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486