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 3kjl_1_B DATA FIRST_RESID 12 DATA SEQUENCE IQQYLVESGN YELISNELKA RLLQEGWVDK VKDLTKSEMN INESXNFTQI DATA SEQUENCE LSTVEPKALE MVSDSTRETV LKQIREFLEE IVDT 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.123 176.117 0.010 0.000 1.063 12 I CA 0.000 61.303 61.300 0.005 0.000 1.566 12 I CB 0.000 38.000 38.000 0.000 0.000 1.214 13 Q N 2.781 122.592 119.800 0.017 0.000 2.369 13 Q HA -0.033 4.305 4.340 -0.003 0.000 0.295 13 Q C 0.966 176.991 176.000 0.041 0.000 1.075 13 Q CA 1.312 57.133 55.803 0.030 0.000 0.941 13 Q CB 0.994 29.748 28.738 0.027 0.000 1.260 13 Q HN 0.753 nan 8.270 nan 0.000 0.417 14 Q N 2.481 122.324 119.800 0.072 0.000 2.389 14 Q HA -0.049 4.289 4.340 -0.003 0.000 0.201 14 Q C 0.731 176.815 176.000 0.140 0.000 0.956 14 Q CA 0.450 56.309 55.803 0.093 0.000 0.871 14 Q CB -0.024 28.773 28.738 0.099 0.000 0.990 14 Q HN 0.830 nan 8.270 nan 0.000 0.554 15 Y N 0.790 121.093 120.300 0.005 0.000 2.719 15 Y HA 0.375 4.922 4.550 -0.005 0.000 0.251 15 Y C -0.134 175.772 175.900 0.009 0.000 1.159 15 Y CA -1.067 57.036 58.100 0.006 0.000 1.166 15 Y CB 0.712 39.175 38.460 0.005 0.000 1.219 15 Y HN 0.058 nan 8.280 nan 0.000 0.551 16 L N 3.258 124.396 121.223 -0.142 0.000 2.678 16 L HA -0.020 4.318 4.340 -0.003 0.000 0.285 16 L C 0.196 176.890 176.870 -0.293 0.000 1.233 16 L CA 0.820 55.543 54.840 -0.196 0.000 0.920 16 L CB 0.452 42.470 42.059 -0.069 0.000 1.176 16 L HN 0.133 nan 8.230 nan 0.000 0.495 17 V N 6.312 126.032 119.914 -0.322 0.000 2.555 17 V HA -0.142 3.976 4.120 -0.003 0.000 0.299 17 V C 0.769 176.792 176.094 -0.118 0.000 1.012 17 V CA -0.178 61.983 62.300 -0.232 0.000 1.180 17 V CB -0.260 31.469 31.823 -0.156 0.000 0.887 17 V HN 0.769 nan 8.190 nan 0.000 0.476 18 E N 3.341 123.491 120.200 -0.083 0.000 2.568 18 E HA -0.045 4.303 4.350 -0.003 0.000 0.262 18 E C 1.219 177.816 176.600 -0.004 0.000 0.961 18 E CA 0.763 57.152 56.400 -0.018 0.000 0.945 18 E CB 0.333 30.052 29.700 0.032 0.000 0.924 18 E HN 0.652 nan 8.360 nan 0.000 0.467 19 S N 1.943 117.648 115.700 0.008 0.000 2.406 19 S HA 0.044 4.512 4.470 -0.003 0.000 0.228 19 S C 0.729 175.331 174.600 0.004 0.000 1.020 19 S CA 0.851 59.052 58.200 0.001 0.000 0.965 19 S CB 0.059 63.261 63.200 0.002 0.000 0.798 19 S HN 0.585 nan 8.310 nan 0.000 0.488 20 G N 0.890 109.707 108.800 0.028 0.000 2.574 20 G HA2 0.581 4.539 3.960 -0.003 0.000 0.299 20 G HA3 0.581 4.539 3.960 -0.003 0.000 0.299 20 G C -1.387 173.521 174.900 0.014 0.000 1.298 20 G CA -0.814 44.281 45.100 -0.009 0.000 0.952 20 G HN 0.475 nan 8.290 nan 0.000 0.477 21 N N -1.366 117.275 118.700 -0.098 0.000 2.701 21 N HA 0.233 4.971 4.740 -0.003 0.000 0.290 21 N C 0.526 175.784 175.510 -0.419 0.000 1.338 21 N CA -1.246 51.744 53.050 -0.100 0.000 0.799 21 N CB 0.980 39.483 38.487 0.026 0.000 1.491 21 N HN 0.436 nan 8.380 nan 0.000 0.540 22 Y N -0.051 119.981 120.300 -0.447 0.000 2.256 22 Y HA -0.132 4.420 4.550 0.003 0.000 0.288 22 Y C 1.479 177.221 175.900 -0.263 0.000 1.155 22 Y CA 1.923 59.748 58.100 -0.458 0.000 1.203 22 Y CB 0.202 38.605 38.460 -0.095 0.000 0.980 22 Y HN 0.651 nan 8.280 nan 0.000 0.530 23 E N -0.346 119.852 120.200 -0.003 0.000 2.152 23 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 23 E C 2.021 178.549 176.600 -0.121 0.000 0.983 23 E CA 0.593 56.982 56.400 -0.018 0.000 0.818 23 E CB -0.317 29.400 29.700 0.029 0.000 0.758 23 E HN 0.336 nan 8.360 nan 0.000 0.467 24 L N 0.439 121.566 121.223 -0.160 0.000 2.044 24 L HA -0.052 4.286 4.340 -0.003 0.000 0.205 24 L C 1.959 178.703 176.870 -0.209 0.000 1.075 24 L CA 1.502 56.249 54.840 -0.155 0.000 0.747 24 L CB -0.682 41.294 42.059 -0.138 0.000 0.903 24 L HN 0.224 nan 8.230 nan 0.000 0.435 25 I N -0.988 119.386 120.570 -0.327 0.000 2.286 25 I HA -0.299 3.869 4.170 -0.003 0.000 0.248 25 I C 2.692 178.619 176.117 -0.317 0.000 1.115 25 I CA 1.388 62.479 61.300 -0.348 0.000 1.392 25 I CB -0.328 37.370 38.000 -0.504 0.000 1.065 25 I HN 0.241 nan 8.210 nan 0.000 0.418 26 S N 0.963 116.447 115.700 -0.360 0.000 2.402 26 S HA -0.137 4.331 4.470 -0.003 0.000 0.229 26 S C 1.784 176.290 174.600 -0.157 0.000 1.021 26 S CA 1.417 59.455 58.200 -0.270 0.000 0.974 26 S CB -0.259 62.803 63.200 -0.229 0.000 0.800 26 S HN 0.412 nan 8.310 nan 0.000 0.484 27 N N 1.273 119.892 118.700 -0.134 0.000 2.216 27 N HA -0.038 4.700 4.740 -0.003 0.000 0.183 27 N C 1.710 177.167 175.510 -0.089 0.000 1.017 27 N CA 1.213 54.210 53.050 -0.088 0.000 0.861 27 N CB -0.517 37.928 38.487 -0.071 0.000 0.986 27 N HN 0.551 nan 8.380 nan 0.000 0.428 28 E N 0.903 121.036 120.200 -0.112 0.000 2.072 28 E HA -0.051 4.297 4.350 -0.003 0.000 0.190 28 E C 1.811 178.346 176.600 -0.109 0.000 0.982 28 E CA 0.433 56.773 56.400 -0.100 0.000 0.803 28 E CB -0.334 29.302 29.700 -0.107 0.000 0.755 28 E HN 0.181 nan 8.360 nan 0.000 0.453 29 L N 0.733 121.872 121.223 -0.139 0.000 2.056 29 L HA -0.052 4.286 4.340 -0.003 0.000 0.207 29 L C 2.117 178.897 176.870 -0.149 0.000 1.078 29 L CA 1.984 56.729 54.840 -0.159 0.000 0.749 29 L CB -0.645 41.302 42.059 -0.187 0.000 0.901 29 L HN 0.050 nan 8.230 nan 0.000 0.433 30 K N 0.100 120.432 120.400 -0.113 0.000 2.097 30 K HA -0.009 4.309 4.320 -0.003 0.000 0.205 30 K C 1.939 178.517 176.600 -0.037 0.000 1.050 30 K CA 1.534 57.781 56.287 -0.066 0.000 0.938 30 K CB -0.492 31.987 32.500 -0.035 0.000 0.718 30 K HN 0.414 nan 8.250 nan 0.000 0.442 31 A N 0.637 123.430 122.820 -0.045 0.000 1.897 31 A HA -0.068 4.250 4.320 -0.003 0.000 0.215 31 A C 2.136 179.705 177.584 -0.025 0.000 1.181 31 A CA 1.305 53.327 52.037 -0.026 0.000 0.620 31 A CB -0.406 18.574 19.000 -0.033 0.000 0.821 31 A HN 0.317 nan 8.150 nan 0.000 0.443 32 R N -0.411 120.057 120.500 -0.053 0.000 2.073 32 R HA -0.058 4.280 4.340 -0.003 0.000 0.234 32 R C 2.038 178.315 176.300 -0.039 0.000 1.134 32 R CA 1.530 57.598 56.100 -0.055 0.000 0.952 32 R CB -0.532 29.715 30.300 -0.089 0.000 0.850 32 R HN 0.515 nan 8.270 nan 0.000 0.433 33 L N 0.465 121.647 121.223 -0.069 0.000 2.083 33 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 33 L C 2.444 179.409 176.870 0.158 0.000 1.083 33 L CA 0.747 55.584 54.840 -0.006 0.000 0.752 33 L CB -0.514 41.471 42.059 -0.123 0.000 0.899 33 L HN 0.223 nan 8.230 nan 0.000 0.433 34 L N -0.009 121.276 121.223 0.104 0.000 2.093 34 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 34 L C 2.549 179.464 176.870 0.075 0.000 1.085 34 L CA 1.715 56.616 54.840 0.101 0.000 0.755 34 L CB -0.698 41.399 42.059 0.063 0.000 0.904 34 L HN 0.282 nan 8.230 nan 0.000 0.435 35 Q N -0.543 119.286 119.800 0.049 0.000 2.167 35 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 35 Q C 1.728 177.757 176.000 0.048 0.000 0.970 35 Q CA 1.556 57.381 55.803 0.036 0.000 0.855 35 Q CB -0.069 28.679 28.738 0.016 0.000 0.911 35 Q HN 0.683 nan 8.270 nan 0.000 0.438 36 E N -0.782 119.461 120.200 0.072 0.000 2.482 36 E HA 0.006 4.354 4.350 -0.003 0.000 0.196 36 E C 0.764 177.432 176.600 0.114 0.000 1.047 36 E CA 0.344 56.799 56.400 0.092 0.000 0.869 36 E CB 0.141 29.910 29.700 0.116 0.000 0.836 36 E HN 0.627 nan 8.360 nan 0.000 0.520 37 G N 1.239 110.107 108.800 0.113 0.000 2.168 37 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.257 37 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.257 37 G C 0.350 175.321 174.900 0.118 0.000 0.997 37 G CA 0.520 45.675 45.100 0.090 0.000 0.708 37 G HN 0.545 nan 8.290 nan 0.000 0.520 38 W N 0.056 121.352 121.300 -0.006 0.000 2.350 38 W HA -0.007 4.651 4.660 -0.004 0.000 0.289 38 W C 2.000 178.517 176.519 -0.004 0.000 1.215 38 W CA 2.234 59.576 57.345 -0.005 0.000 1.236 38 W CB -0.175 29.281 29.460 -0.007 0.000 1.130 38 W HN 0.201 nan 8.180 nan 0.000 0.541 39 V N 0.842 120.839 119.914 0.138 0.000 2.515 39 V HA -0.287 3.831 4.120 -0.003 0.000 0.250 39 V C 1.525 177.525 176.094 -0.156 0.000 1.058 39 V CA 2.359 64.629 62.300 -0.050 0.000 1.064 39 V CB -0.914 30.974 31.823 0.108 0.000 0.675 39 V HN 0.040 nan 8.190 nan 0.000 0.461 40 D N -0.256 120.091 120.400 -0.089 0.000 2.194 40 D HA -0.081 4.557 4.640 -0.003 0.000 0.204 40 D C 2.252 178.468 176.300 -0.141 0.000 0.964 40 D CA 0.804 54.751 54.000 -0.088 0.000 0.846 40 D CB -0.077 40.700 40.800 -0.038 0.000 0.962 40 D HN 0.381 nan 8.370 nan 0.000 0.490 41 K N 0.016 120.301 120.400 -0.193 0.000 2.103 41 K HA -0.014 4.304 4.320 -0.003 0.000 0.204 41 K C 1.910 178.328 176.600 -0.303 0.000 1.052 41 K CA 0.524 56.685 56.287 -0.210 0.000 0.945 41 K CB 0.127 32.516 32.500 -0.185 0.000 0.722 41 K HN 0.011 nan 8.250 nan 0.000 0.443 42 V N 1.759 121.367 119.914 -0.510 0.000 2.379 42 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 42 V C 2.292 178.210 176.094 -0.294 0.000 1.044 42 V CA 1.511 63.508 62.300 -0.506 0.000 1.036 42 V CB -0.308 31.002 31.823 -0.856 0.000 0.664 42 V HN 0.283 nan 8.190 nan 0.000 0.453 43 K N -0.033 120.218 120.400 -0.249 0.000 2.097 43 K HA -0.225 4.093 4.320 -0.003 0.000 0.206 43 K C 1.713 178.247 176.600 -0.109 0.000 1.049 43 K CA 1.895 58.096 56.287 -0.144 0.000 0.933 43 K CB -0.131 32.306 32.500 -0.106 0.000 0.717 43 K HN 0.425 nan 8.250 nan 0.000 0.442 44 D N 0.629 120.960 120.400 -0.115 0.000 2.162 44 D HA -0.124 4.514 4.640 -0.003 0.000 0.203 44 D C 1.709 177.959 176.300 -0.083 0.000 0.967 44 D CA 0.536 54.486 54.000 -0.084 0.000 0.840 44 D CB -0.103 40.652 40.800 -0.075 0.000 0.972 44 D HN 0.136 nan 8.370 nan 0.000 0.482 45 L N 0.646 121.804 121.223 -0.109 0.000 2.191 45 L HA -0.083 4.255 4.340 -0.003 0.000 0.212 45 L C 1.884 178.702 176.870 -0.086 0.000 1.103 45 L CA 1.594 56.376 54.840 -0.097 0.000 0.769 45 L CB -0.719 41.269 42.059 -0.118 0.000 0.908 45 L HN -0.073 nan 8.230 nan 0.000 0.438 46 T N -0.836 113.662 114.554 -0.093 0.000 2.770 46 T HA -0.136 4.212 4.350 -0.003 0.000 0.263 46 T C 1.897 176.565 174.700 -0.053 0.000 1.039 46 T CA 1.361 63.416 62.100 -0.075 0.000 1.142 46 T CB -0.084 68.741 68.868 -0.072 0.000 0.868 46 T HN 0.290 nan 8.240 nan 0.000 0.435 47 K N 1.300 121.671 120.400 -0.049 0.000 2.103 47 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 47 K C 2.760 179.340 176.600 -0.033 0.000 1.048 47 K CA 1.673 57.939 56.287 -0.035 0.000 0.930 47 K CB -0.159 32.321 32.500 -0.033 0.000 0.716 47 K HN 0.420 nan 8.250 nan 0.000 0.444 48 S N 0.665 116.342 115.700 -0.039 0.000 2.395 48 S HA -0.055 4.413 4.470 -0.003 0.000 0.225 48 S C 1.721 176.301 174.600 -0.033 0.000 1.027 48 S CA 0.613 58.792 58.200 -0.034 0.000 0.965 48 S CB -0.000 63.178 63.200 -0.037 0.000 0.812 48 S HN 0.166 nan 8.310 nan 0.000 0.482 49 E N 1.369 121.545 120.200 -0.041 0.000 2.152 49 E HA 0.078 4.426 4.350 -0.003 0.000 0.192 49 E C 1.979 178.558 176.600 -0.034 0.000 0.983 49 E CA 0.843 57.219 56.400 -0.040 0.000 0.818 49 E CB -0.362 29.307 29.700 -0.052 0.000 0.758 49 E HN 0.648 nan 8.360 nan 0.000 0.467 50 M N 0.520 120.101 119.600 -0.031 0.000 2.319 50 M HA -0.101 4.377 4.480 -0.003 0.000 0.265 50 M C 1.887 178.177 176.300 -0.017 0.000 1.068 50 M CA 0.778 56.065 55.300 -0.021 0.000 1.118 50 M CB -0.124 32.466 32.600 -0.016 0.000 1.395 50 M HN -0.050 nan 8.290 nan 0.000 0.435 51 N N 1.044 119.733 118.700 -0.019 0.000 2.290 51 N HA 0.038 4.776 4.740 -0.003 0.000 0.179 51 N C 1.398 176.899 175.510 -0.015 0.000 1.016 51 N CA 0.949 53.990 53.050 -0.015 0.000 0.871 51 N CB 0.006 38.483 38.487 -0.017 0.000 0.987 51 N HN 0.268 nan 8.380 nan 0.000 0.431 52 I N 0.259 120.819 120.570 -0.018 0.000 2.099 52 I HA -0.234 3.934 4.170 -0.003 0.000 0.239 52 I C -0.246 175.863 176.117 -0.014 0.000 1.066 52 I CA 0.920 62.211 61.300 -0.016 0.000 1.324 52 I CB -0.364 37.624 38.000 -0.019 0.000 1.037 52 I HN 0.100 nan 8.210 nan 0.000 0.401 53 N N 1.503 120.194 118.700 -0.015 0.000 2.437 53 N HA 0.100 4.838 4.740 -0.003 0.000 0.259 53 N C 0.583 176.087 175.510 -0.009 0.000 0.983 53 N CA -0.177 52.866 53.050 -0.012 0.000 0.937 53 N CB 1.097 39.576 38.487 -0.014 0.000 1.122 53 N HN 0.148 nan 8.380 nan 0.000 0.499 54 E N 0.136 120.332 120.200 -0.006 0.000 2.208 54 E HA -0.208 4.140 4.350 -0.003 0.000 0.202 54 E C 0.623 177.223 176.600 -0.001 0.000 1.014 54 E CA 0.892 57.289 56.400 -0.004 0.000 0.819 54 E CB 0.070 29.769 29.700 -0.002 0.000 0.735 54 E HN 0.523 nan 8.360 nan 0.000 0.469 58 F N 3.265 123.214 119.950 -0.001 0.000 2.163 58 F HA 0.052 4.577 4.527 -0.004 0.000 0.297 58 F C 1.740 177.540 175.800 0.001 0.000 1.094 58 F CA 1.875 59.875 58.000 -0.001 0.000 1.290 58 F CB -0.011 38.989 39.000 0.001 0.000 1.017 58 F HN 0.527 nan 8.300 nan 0.000 0.483 59 T N 0.362 114.897 114.554 -0.032 0.000 2.812 59 T HA -0.203 4.145 4.350 -0.003 0.000 0.264 59 T C 1.874 176.480 174.700 -0.156 0.000 1.042 59 T CA 1.459 63.474 62.100 -0.143 0.000 1.140 59 T CB -0.390 68.514 68.868 0.060 0.000 0.870 59 T HN 0.446 nan 8.240 nan 0.000 0.445 60 Q N 0.434 120.185 119.800 -0.081 0.000 1.993 60 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 60 Q C 2.233 178.172 176.000 -0.102 0.000 0.984 60 Q CA 1.409 57.171 55.803 -0.068 0.000 0.837 60 Q CB -0.151 28.568 28.738 -0.032 0.000 0.902 60 Q HN 0.337 nan 8.270 nan 0.000 0.423 61 I N 1.186 121.686 120.570 -0.117 0.000 2.286 61 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 61 I C 2.475 178.481 176.117 -0.184 0.000 1.115 61 I CA 0.784 62.010 61.300 -0.124 0.000 1.392 61 I CB -1.335 36.606 38.000 -0.098 0.000 1.065 61 I HN 0.377 nan 8.210 nan 0.000 0.418 62 L N 0.566 121.596 121.223 -0.322 0.000 2.131 62 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 62 L C 2.677 179.416 176.870 -0.218 0.000 1.092 62 L CA 1.872 56.484 54.840 -0.380 0.000 0.759 62 L CB -0.780 40.815 42.059 -0.773 0.000 0.903 62 L HN 0.140 nan 8.230 nan 0.000 0.435 63 S N -1.606 113.990 115.700 -0.172 0.000 2.382 63 S HA -0.171 4.297 4.470 -0.003 0.000 0.228 63 S C 1.806 176.363 174.600 -0.073 0.000 1.027 63 S CA 1.792 59.932 58.200 -0.100 0.000 0.991 63 S CB -0.398 62.758 63.200 -0.074 0.000 0.823 63 S HN 0.680 nan 8.310 nan 0.000 0.469 64 T N 0.904 115.412 114.554 -0.078 0.000 2.942 64 T HA 0.081 4.429 4.350 -0.003 0.000 0.265 64 T C 1.757 176.423 174.700 -0.058 0.000 1.062 64 T CA 1.107 63.173 62.100 -0.058 0.000 1.139 64 T CB -0.105 68.730 68.868 -0.055 0.000 0.883 64 T HN 0.272 nan 8.240 nan 0.000 0.468 65 V N 1.197 121.064 119.914 -0.078 0.000 2.535 65 V HA -0.016 4.102 4.120 -0.003 0.000 0.246 65 V C 2.479 178.543 176.094 -0.049 0.000 1.045 65 V CA 1.285 63.539 62.300 -0.077 0.000 1.058 65 V CB -0.310 31.451 31.823 -0.104 0.000 0.689 65 V HN 0.485 nan 8.190 nan 0.000 0.461 66 E N 0.580 120.754 120.200 -0.042 0.000 2.047 66 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 66 E C -0.301 176.316 176.600 0.028 0.000 0.987 66 E CA 1.385 57.786 56.400 0.002 0.000 0.799 66 E CB -0.686 29.010 29.700 -0.007 0.000 0.752 66 E HN 0.462 nan 8.360 nan 0.000 0.449 67 P HA -0.185 nan 4.420 nan 0.000 0.215 67 P C 0.980 178.300 177.300 0.033 0.000 1.157 67 P CA 1.584 64.697 63.100 0.021 0.000 0.868 67 P CB -0.046 31.658 31.700 0.005 0.000 0.788 68 K N -0.427 119.986 120.400 0.022 0.000 2.103 68 K HA -0.031 4.287 4.320 -0.003 0.000 0.204 68 K C 2.024 178.664 176.600 0.068 0.000 1.052 68 K CA 1.142 57.447 56.287 0.030 0.000 0.945 68 K CB -0.534 31.968 32.500 0.004 0.000 0.722 68 K HN -0.070 nan 8.250 nan 0.000 0.443 69 A N 1.318 124.182 122.820 0.073 0.000 1.940 69 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 69 A C 2.059 179.841 177.584 0.329 0.000 1.176 69 A CA 1.299 53.436 52.037 0.168 0.000 0.631 69 A CB -0.581 18.478 19.000 0.099 0.000 0.814 69 A HN 0.296 nan 8.150 nan 0.000 0.446 70 L N -0.710 120.634 121.223 0.201 0.000 2.056 70 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 70 L C 2.612 179.548 176.870 0.110 0.000 1.078 70 L CA 1.693 56.622 54.840 0.147 0.000 0.749 70 L CB -0.477 41.635 42.059 0.088 0.000 0.901 70 L HN 0.545 nan 8.230 nan 0.000 0.433 71 E N 0.501 120.759 120.200 0.096 0.000 2.153 71 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 71 E C 2.119 178.771 176.600 0.088 0.000 0.988 71 E CA 1.476 57.918 56.400 0.070 0.000 0.811 71 E CB -0.231 29.500 29.700 0.052 0.000 0.746 71 E HN 0.380 nan 8.360 nan 0.000 0.466 72 M N 0.105 119.796 119.600 0.150 0.000 2.296 72 M HA -0.013 4.465 4.480 -0.003 0.000 0.265 72 M C 0.151 176.549 176.300 0.164 0.000 1.064 72 M CA 0.292 55.700 55.300 0.180 0.000 1.109 72 M CB 0.129 32.891 32.600 0.269 0.000 1.396 72 M HN -0.114 nan 8.290 nan 0.000 0.430 73 V N 2.409 122.388 119.914 0.109 0.000 2.539 73 V HA -0.076 4.042 4.120 -0.003 0.000 0.300 73 V C 0.903 176.984 176.094 -0.022 0.000 1.019 73 V CA -0.356 61.915 62.300 -0.048 0.000 1.160 73 V CB -0.449 31.273 31.823 -0.169 0.000 0.901 73 V HN 0.490 nan 8.190 nan 0.000 0.481 74 S N 3.409 119.095 115.700 -0.022 0.000 2.572 74 S HA 0.012 4.480 4.470 -0.003 0.000 0.267 74 S C 0.788 175.370 174.600 -0.028 0.000 1.361 74 S CA -0.148 58.045 58.200 -0.011 0.000 1.009 74 S CB 0.606 63.801 63.200 -0.008 0.000 0.888 74 S HN 0.716 nan 8.310 nan 0.000 0.553 75 D N 0.989 121.379 120.400 -0.017 0.000 2.149 75 D HA -0.055 4.583 4.640 -0.003 0.000 0.201 75 D C 2.126 178.409 176.300 -0.028 0.000 0.972 75 D CA 1.434 55.422 54.000 -0.021 0.000 0.835 75 D CB -0.687 40.106 40.800 -0.012 0.000 0.966 75 D HN 0.572 nan 8.370 nan 0.000 0.476 76 S N -0.022 115.662 115.700 -0.026 0.000 2.354 76 S HA -0.180 4.288 4.470 -0.003 0.000 0.219 76 S C 2.058 176.631 174.600 -0.045 0.000 1.035 76 S CA 2.254 60.436 58.200 -0.030 0.000 1.037 76 S CB -0.528 62.658 63.200 -0.024 0.000 0.956 76 S HN 0.193 nan 8.310 nan 0.000 0.428 77 T N 1.823 116.342 114.554 -0.058 0.000 2.665 77 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 77 T C 2.002 176.644 174.700 -0.098 0.000 1.035 77 T CA 1.669 63.717 62.100 -0.088 0.000 1.151 77 T CB -0.387 68.409 68.868 -0.120 0.000 0.862 77 T HN 0.404 nan 8.240 nan 0.000 0.438 78 R N 0.681 121.126 120.500 -0.091 0.000 2.115 78 R HA -0.064 4.274 4.340 -0.003 0.000 0.230 78 R C 2.216 178.478 176.300 -0.062 0.000 1.111 78 R CA 1.360 57.408 56.100 -0.086 0.000 0.976 78 R CB -0.001 30.257 30.300 -0.070 0.000 0.870 78 R HN 0.516 nan 8.270 nan 0.000 0.445 79 E N -1.291 118.880 120.200 -0.049 0.000 2.170 79 E HA -0.050 4.298 4.350 -0.003 0.000 0.191 79 E C 1.636 178.214 176.600 -0.037 0.000 0.981 79 E CA 1.339 57.717 56.400 -0.036 0.000 0.830 79 E CB 0.268 29.952 29.700 -0.027 0.000 0.775 79 E HN 0.286 nan 8.360 nan 0.000 0.470 80 T N 0.507 115.033 114.554 -0.046 0.000 2.857 80 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 80 T C 2.025 176.693 174.700 -0.054 0.000 1.048 80 T CA 0.791 62.864 62.100 -0.045 0.000 1.139 80 T CB 0.031 68.869 68.868 -0.050 0.000 0.874 80 T HN -0.021 nan 8.240 nan 0.000 0.455 81 V N 1.175 121.047 119.914 -0.070 0.000 2.649 81 V HA 0.066 4.184 4.120 -0.003 0.000 0.248 81 V C 2.374 178.431 176.094 -0.061 0.000 1.054 81 V CA 0.878 63.127 62.300 -0.085 0.000 1.073 81 V CB -0.580 31.172 31.823 -0.117 0.000 0.699 81 V HN 0.402 nan 8.190 nan 0.000 0.463 82 L N 0.330 121.525 121.223 -0.046 0.000 2.083 82 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 82 L C 2.625 179.491 176.870 -0.006 0.000 1.083 82 L CA 1.903 56.729 54.840 -0.023 0.000 0.752 82 L CB -0.509 41.538 42.059 -0.020 0.000 0.899 82 L HN 0.346 nan 8.230 nan 0.000 0.433 83 K N 0.094 120.486 120.400 -0.012 0.000 2.057 83 K HA -0.257 4.061 4.320 -0.003 0.000 0.207 83 K C 2.103 178.710 176.600 0.012 0.000 1.049 83 K CA 1.605 57.891 56.287 -0.001 0.000 0.931 83 K CB -0.048 32.447 32.500 -0.008 0.000 0.714 83 K HN 0.288 nan 8.250 nan 0.000 0.440 84 Q N 0.358 120.156 119.800 -0.004 0.000 2.123 84 Q HA -0.053 4.286 4.340 -0.003 0.000 0.199 84 Q C 2.075 178.114 176.000 0.066 0.000 0.966 84 Q CA 1.194 56.999 55.803 0.004 0.000 0.845 84 Q CB 0.077 28.781 28.738 -0.056 0.000 0.907 84 Q HN 0.404 nan 8.270 nan 0.000 0.439 85 I N -0.284 120.320 120.570 0.057 0.000 2.193 85 I HA -0.245 3.923 4.170 -0.003 0.000 0.240 85 I C 2.613 178.838 176.117 0.181 0.000 1.084 85 I CA 0.890 62.287 61.300 0.161 0.000 1.365 85 I CB -0.326 37.726 38.000 0.086 0.000 1.064 85 I HN 0.182 nan 8.210 nan 0.000 0.410 86 R N 1.263 121.817 120.500 0.089 0.000 2.096 86 R HA -0.204 4.134 4.340 -0.003 0.000 0.240 86 R C 2.017 178.347 176.300 0.050 0.000 1.139 86 R CA 1.724 57.857 56.100 0.054 0.000 0.952 86 R CB -0.136 30.181 30.300 0.029 0.000 0.854 86 R HN 0.322 nan 8.270 nan 0.000 0.436 87 E N -0.335 119.903 120.200 0.065 0.000 2.338 87 E HA -0.179 4.169 4.350 -0.003 0.000 0.197 87 E C 1.194 177.856 176.600 0.103 0.000 1.007 87 E CA 0.664 57.100 56.400 0.060 0.000 0.849 87 E CB -0.045 29.687 29.700 0.053 0.000 0.774 87 E HN 0.406 nan 8.360 nan 0.000 0.506 88 F N 0.319 120.265 119.950 -0.007 0.000 2.660 88 F HA 0.208 4.732 4.527 -0.004 0.000 0.302 88 F C 1.250 177.061 175.800 0.019 0.000 1.103 88 F CA 0.046 58.047 58.000 0.002 0.000 1.340 88 F CB 0.165 39.162 39.000 -0.004 0.000 1.048 88 F HN -0.155 nan 8.300 nan 0.000 0.551 89 L N -0.879 120.227 121.223 -0.195 0.000 2.500 89 L HA 0.161 4.499 4.340 -0.003 0.000 0.219 89 L C 1.931 178.689 176.870 -0.187 0.000 1.057 89 L CA 0.256 54.947 54.840 -0.248 0.000 0.854 89 L CB -0.153 41.857 42.059 -0.082 0.000 1.078 89 L HN -0.018 nan 8.230 nan 0.000 0.480 90 E N 0.797 120.930 120.200 -0.113 0.000 2.007 90 E HA -0.235 4.113 4.350 -0.003 0.000 0.194 90 E C 1.940 178.482 176.600 -0.096 0.000 0.999 90 E CA 1.511 57.864 56.400 -0.080 0.000 0.811 90 E CB -0.067 29.608 29.700 -0.042 0.000 0.762 90 E HN 0.348 nan 8.360 nan 0.000 0.450 91 E N 1.343 121.487 120.200 -0.092 0.000 2.236 91 E HA -0.271 4.077 4.350 -0.003 0.000 0.205 91 E C 1.976 178.511 176.600 -0.109 0.000 1.028 91 E CA 1.487 57.839 56.400 -0.080 0.000 0.827 91 E CB -0.787 28.880 29.700 -0.056 0.000 0.735 91 E HN 0.437 nan 8.360 nan 0.000 0.470 92 I N 1.443 121.900 120.570 -0.188 0.000 2.252 92 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 92 I C 2.766 178.821 176.117 -0.103 0.000 1.102 92 I CA 1.405 62.597 61.300 -0.180 0.000 1.385 92 I CB -0.465 37.366 38.000 -0.281 0.000 1.064 92 I HN 0.128 nan 8.210 nan 0.000 0.414 93 V N -0.359 119.499 119.914 -0.093 0.000 2.392 93 V HA -0.203 3.915 4.120 -0.003 0.000 0.249 93 V C 1.162 177.234 176.094 -0.038 0.000 1.059 93 V CA 1.833 64.097 62.300 -0.058 0.000 1.051 93 V CB -1.967 29.826 31.823 -0.050 0.000 0.658 93 V HN 0.446 nan 8.190 nan 0.000 0.455 94 D N 1.232 121.611 120.400 -0.035 0.000 2.344 94 D HA 0.481 5.119 4.640 -0.003 0.000 0.253 94 D C 0.846 177.142 176.300 -0.008 0.000 1.255 94 D CA 0.776 54.766 54.000 -0.017 0.000 0.894 94 D CB -0.709 40.084 40.800 -0.013 0.000 1.067 94 D HN 1.233 nan 8.370 nan 0.000 0.492 95 T N 0.000 114.554 114.554 -0.001 0.000 3.816 95 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 95 T CA 0.000 62.107 62.100 0.011 0.000 1.349 95 T CB 0.000 68.879 68.868 0.018 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658