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 2axi_1_A DATA FIRST_RESID 23 DATA SEQUENCE EQETLVRPKP LLLKLLKSVG AQKDTYTMKE VLFYLGQYIM TKRLYDEKQQ DATA SEQUENCE HIVYCSNDLL GDLFGVPSFS VKEHRKIYTM IYRNLVVVNQ QE 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.624 176.600 0.040 0.000 1.382 23 E CA 0.000 56.414 56.400 0.024 0.000 0.976 23 E CB 0.000 29.712 29.700 0.021 0.000 0.812 24 Q N 2.063 121.895 119.800 0.053 0.000 2.553 24 Q HA 0.080 4.417 4.340 -0.006 0.000 0.221 24 Q C 0.398 176.441 176.000 0.072 0.000 1.219 24 Q CA 0.148 56.001 55.803 0.084 0.000 0.955 24 Q CB 0.515 29.325 28.738 0.120 0.000 1.399 24 Q HN 0.432 nan 8.270 nan 0.000 0.551 25 E N 0.099 120.339 120.200 0.067 0.000 2.481 25 E HA 0.062 4.408 4.350 -0.006 0.000 0.198 25 E C -0.328 176.315 176.600 0.071 0.000 1.027 25 E CA -0.192 56.240 56.400 0.055 0.000 0.900 25 E CB 0.315 30.037 29.700 0.037 0.000 0.993 25 E HN 0.135 nan 8.360 nan 0.000 0.482 26 T N 2.463 117.077 114.554 0.100 0.000 2.765 26 T HA -0.035 4.311 4.350 -0.006 0.000 0.275 26 T C 0.191 174.957 174.700 0.109 0.000 1.007 26 T CA 0.390 62.562 62.100 0.120 0.000 1.175 26 T CB 0.240 69.229 68.868 0.201 0.000 0.993 26 T HN 0.206 nan 8.240 nan 0.000 0.510 27 L N 4.566 125.843 121.223 0.091 0.000 2.290 27 L HA 0.589 4.925 4.340 -0.006 0.000 0.284 27 L C 0.375 177.305 176.870 0.101 0.000 1.078 27 L CA -0.641 54.251 54.840 0.086 0.000 0.815 27 L CB 0.779 42.873 42.059 0.058 0.000 1.162 27 L HN 0.517 nan 8.230 nan 0.000 0.435 28 V N 1.411 121.398 119.914 0.122 0.000 3.049 28 V HA 0.604 4.721 4.120 -0.006 0.000 0.309 28 V C -0.686 175.498 176.094 0.150 0.000 1.148 28 V CA -1.018 61.358 62.300 0.126 0.000 0.990 28 V CB 2.246 34.140 31.823 0.117 0.000 1.039 28 V HN 0.740 nan 8.190 nan 0.000 0.430 29 R N 2.816 123.384 120.500 0.115 0.000 2.358 29 R HA 0.533 4.870 4.340 -0.006 0.000 0.309 29 R C -2.829 173.519 176.300 0.079 0.000 1.026 29 R CA -1.901 54.269 56.100 0.117 0.000 0.909 29 R CB 2.065 32.410 30.300 0.076 0.000 1.153 29 R HN 0.588 nan 8.270 nan 0.000 0.515 30 P HA -0.046 nan 4.420 nan 0.000 0.266 30 P C -0.580 176.715 177.300 -0.007 0.000 1.195 30 P CA 0.134 63.227 63.100 -0.011 0.000 0.768 30 P CB 0.704 32.357 31.700 -0.079 0.000 0.838 31 K N 4.519 124.898 120.400 -0.035 0.000 2.132 31 K HA 0.108 4.425 4.320 -0.006 0.000 0.240 31 K C -1.546 175.027 176.600 -0.045 0.000 1.036 31 K CA -1.240 55.027 56.287 -0.033 0.000 0.888 31 K CB -0.573 31.903 32.500 -0.041 0.000 1.071 31 K HN 0.268 nan 8.250 nan 0.000 0.502 32 P HA -0.197 nan 4.420 nan 0.000 0.215 32 P C 1.190 178.454 177.300 -0.060 0.000 1.153 32 P CA 0.878 63.955 63.100 -0.038 0.000 0.853 32 P CB 0.158 31.841 31.700 -0.028 0.000 0.788 33 L N -0.642 120.535 121.223 -0.077 0.000 1.994 33 L HA -0.137 4.199 4.340 -0.006 0.000 0.208 33 L C 2.141 178.926 176.870 -0.143 0.000 1.071 33 L CA 1.827 56.606 54.840 -0.102 0.000 0.745 33 L CB -1.746 40.246 42.059 -0.112 0.000 0.892 33 L HN -0.111 nan 8.230 nan 0.000 0.431 34 L N -0.934 120.191 121.223 -0.162 0.000 2.042 34 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 34 L C 2.360 179.118 176.870 -0.188 0.000 1.076 34 L CA 1.734 56.449 54.840 -0.209 0.000 0.749 34 L CB -0.932 41.002 42.059 -0.209 0.000 0.893 34 L HN 0.362 nan 8.230 nan 0.000 0.432 35 L N -0.585 120.563 121.223 -0.126 0.000 2.083 35 L HA -0.195 4.142 4.340 -0.006 0.000 0.209 35 L C 2.445 179.265 176.870 -0.083 0.000 1.083 35 L CA 1.658 56.445 54.840 -0.088 0.000 0.752 35 L CB -0.696 41.349 42.059 -0.024 0.000 0.899 35 L HN 0.166 nan 8.230 nan 0.000 0.433 36 K N -0.403 119.949 120.400 -0.081 0.000 2.057 36 K HA -0.110 4.207 4.320 -0.006 0.000 0.207 36 K C 2.110 178.665 176.600 -0.074 0.000 1.049 36 K CA 1.548 57.800 56.287 -0.059 0.000 0.931 36 K CB -0.684 31.788 32.500 -0.048 0.000 0.714 36 K HN 0.367 nan 8.250 nan 0.000 0.440 37 L N 0.516 121.634 121.223 -0.175 0.000 2.046 37 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 37 L C 2.413 179.190 176.870 -0.154 0.000 1.077 37 L CA 1.029 55.678 54.840 -0.318 0.000 0.747 37 L CB -0.556 41.126 42.059 -0.630 0.000 0.896 37 L HN 0.085 nan 8.230 nan 0.000 0.432 38 L N -0.536 120.585 121.223 -0.170 0.000 2.083 38 L HA -0.197 4.139 4.340 -0.006 0.000 0.209 38 L C 2.593 179.401 176.870 -0.104 0.000 1.083 38 L CA 0.915 55.657 54.840 -0.163 0.000 0.752 38 L CB -0.477 41.418 42.059 -0.273 0.000 0.899 38 L HN 0.156 nan 8.230 nan 0.000 0.433 39 K N 0.041 120.409 120.400 -0.052 0.000 2.147 39 K HA -0.086 4.230 4.320 -0.006 0.000 0.205 39 K C 2.247 178.852 176.600 0.009 0.000 1.049 39 K CA 0.989 57.264 56.287 -0.021 0.000 0.936 39 K CB -0.578 31.919 32.500 -0.005 0.000 0.722 39 K HN 0.073 nan 8.250 nan 0.000 0.446 40 S N 0.110 115.852 115.700 0.069 0.000 2.419 40 S HA -0.105 4.362 4.470 -0.006 0.000 0.235 40 S C 1.528 176.170 174.600 0.071 0.000 1.019 40 S CA 1.368 59.637 58.200 0.114 0.000 0.982 40 S CB -0.170 63.205 63.200 0.291 0.000 0.789 40 S HN 0.299 nan 8.310 nan 0.000 0.490 41 V N -2.311 117.636 119.914 0.055 0.000 3.376 41 V HA 0.700 4.816 4.120 -0.006 0.000 0.313 41 V C 1.061 177.134 176.094 -0.035 0.000 1.393 41 V CA 0.322 62.636 62.300 0.023 0.000 1.125 41 V CB -0.442 31.425 31.823 0.074 0.000 1.037 41 V HN 0.436 nan 8.190 nan 0.000 0.440 42 G N -0.175 108.592 108.800 -0.055 0.000 2.179 42 G HA2 -0.029 3.927 3.960 -0.006 0.000 0.220 42 G HA3 -0.029 3.927 3.960 -0.006 0.000 0.220 42 G C 0.322 175.162 174.900 -0.100 0.000 0.990 42 G CA 0.007 45.075 45.100 -0.054 0.000 0.646 42 G HN 1.701 nan 8.290 nan 0.000 0.517 43 A N 0.290 122.987 122.820 -0.205 0.000 2.279 43 A HA 0.725 5.042 4.320 -0.006 0.000 0.306 43 A C 0.819 178.396 177.584 -0.011 0.000 1.300 43 A CA 0.286 52.206 52.037 -0.195 0.000 0.925 43 A CB 0.376 19.055 19.000 -0.535 0.000 1.152 43 A HN 0.432 nan 8.150 nan 0.000 0.544 44 Q N 1.534 121.348 119.800 0.024 0.000 2.189 44 Q HA 0.052 4.389 4.340 -0.006 0.000 0.223 44 Q C 0.365 176.388 176.000 0.039 0.000 0.828 44 Q CA -0.132 55.693 55.803 0.036 0.000 0.967 44 Q CB 0.483 29.226 28.738 0.007 0.000 1.139 44 Q HN 0.902 nan 8.270 nan 0.000 0.497 45 K N 1.036 121.439 120.400 0.005 0.000 2.132 45 K HA 0.036 4.353 4.320 -0.006 0.000 0.240 45 K C 0.239 176.804 176.600 -0.057 0.000 1.036 45 K CA 0.282 56.495 56.287 -0.124 0.000 0.888 45 K CB 0.549 32.859 32.500 -0.318 0.000 1.071 45 K HN -0.180 nan 8.250 nan 0.000 0.502 46 D N -0.639 119.711 120.400 -0.084 0.000 2.355 46 D HA -0.006 4.631 4.640 -0.006 0.000 0.206 46 D C -0.268 176.069 176.300 0.061 0.000 1.010 46 D CA 0.282 54.309 54.000 0.044 0.000 0.875 46 D CB 0.111 40.925 40.800 0.023 0.000 0.966 46 D HN 0.459 nan 8.370 nan 0.000 0.512 47 T N 0.070 114.538 114.554 -0.144 0.000 2.824 47 T HA 0.519 4.865 4.350 -0.006 0.000 0.282 47 T C -1.190 173.312 174.700 -0.330 0.000 0.993 47 T CA -0.460 61.592 62.100 -0.080 0.000 0.967 47 T CB 1.338 70.178 68.868 -0.047 0.000 0.960 47 T HN -0.059 nan 8.240 nan 0.000 0.441 48 Y N 0.413 120.741 120.300 0.046 0.000 2.609 48 Y HA 0.567 5.113 4.550 -0.007 0.000 0.342 48 Y C 0.938 176.864 175.900 0.044 0.000 1.058 48 Y CA -1.237 56.900 58.100 0.062 0.000 1.055 48 Y CB 1.360 39.873 38.460 0.088 0.000 1.292 48 Y HN 0.691 nan 8.280 nan 0.000 0.476 49 T N -2.000 112.677 114.554 0.206 0.000 2.882 49 T HA 0.209 4.555 4.350 -0.006 0.000 0.287 49 T C 0.973 175.742 174.700 0.114 0.000 1.014 49 T CA -0.697 61.479 62.100 0.126 0.000 1.049 49 T CB 0.940 69.850 68.868 0.070 0.000 1.001 49 T HN 0.752 nan 8.240 nan 0.000 0.525 50 M N 0.976 120.620 119.600 0.072 0.000 2.108 50 M HA -0.013 4.463 4.480 -0.006 0.000 0.261 50 M C 2.254 178.543 176.300 -0.018 0.000 1.066 50 M CA 1.809 57.113 55.300 0.006 0.000 1.107 50 M CB -0.854 31.758 32.600 0.021 0.000 1.356 50 M HN 0.849 nan 8.290 nan 0.000 0.406 51 K N -0.244 120.163 120.400 0.011 0.000 2.044 51 K HA -0.240 4.077 4.320 -0.006 0.000 0.210 51 K C 1.805 178.385 176.600 -0.034 0.000 1.049 51 K CA 2.166 58.446 56.287 -0.012 0.000 0.927 51 K CB -0.195 32.293 32.500 -0.020 0.000 0.713 51 K HN 0.537 nan 8.250 nan 0.000 0.443 52 E N -0.154 120.034 120.200 -0.020 0.000 2.051 52 E HA -0.180 4.167 4.350 -0.006 0.000 0.192 52 E C 1.998 178.582 176.600 -0.027 0.000 0.991 52 E CA 1.533 57.895 56.400 -0.063 0.000 0.799 52 E CB -0.004 29.799 29.700 0.172 0.000 0.748 52 E HN 0.102 nan 8.360 nan 0.000 0.449 53 V N 1.512 121.431 119.914 0.009 0.000 2.332 53 V HA -0.273 3.843 4.120 -0.006 0.000 0.248 53 V C 2.311 178.364 176.094 -0.069 0.000 1.055 53 V CA 1.552 63.807 62.300 -0.074 0.000 1.038 53 V CB -0.473 31.251 31.823 -0.166 0.000 0.651 53 V HN 0.262 nan 8.190 nan 0.000 0.450 54 L N -1.361 119.804 121.223 -0.098 0.000 2.046 54 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 54 L C 2.368 179.223 176.870 -0.025 0.000 1.077 54 L CA 1.833 56.604 54.840 -0.115 0.000 0.747 54 L CB -0.615 41.345 42.059 -0.165 0.000 0.896 54 L HN 0.358 nan 8.230 nan 0.000 0.432 55 F N -0.108 119.737 119.950 -0.175 0.000 2.102 55 F HA -0.264 4.283 4.527 0.034 0.000 0.298 55 F C 2.348 178.084 175.800 -0.107 0.000 1.105 55 F CA 1.482 59.373 58.000 -0.181 0.000 1.239 55 F CB -0.449 38.371 39.000 -0.300 0.000 0.991 55 F HN -0.055 nan 8.300 nan 0.000 0.474 56 Y N -0.881 119.459 120.300 0.066 0.000 2.224 56 Y HA -0.232 4.298 4.550 -0.033 0.000 0.289 56 Y C 2.260 178.124 175.900 -0.061 0.000 1.146 56 Y CA 0.531 58.614 58.100 -0.029 0.000 1.182 56 Y CB -0.386 38.088 38.460 0.024 0.000 0.983 56 Y HN 0.135 nan 8.280 nan 0.000 0.524 57 L N 0.055 121.328 121.223 0.083 0.000 2.093 57 L HA -0.092 4.245 4.340 -0.006 0.000 0.208 57 L C 2.432 179.358 176.870 0.094 0.000 1.085 57 L CA 1.871 56.754 54.840 0.072 0.000 0.755 57 L CB -1.173 40.894 42.059 0.013 0.000 0.904 57 L HN 0.195 nan 8.230 nan 0.000 0.435 58 G N -1.627 107.157 108.800 -0.027 0.000 2.418 58 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.217 58 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.217 58 G C 1.443 176.286 174.900 -0.096 0.000 1.158 58 G CA 0.635 45.690 45.100 -0.075 0.000 0.771 58 G HN 0.498 nan 8.290 nan 0.000 0.545 59 Q N -1.013 118.675 119.800 -0.186 0.000 2.119 59 Q HA -0.121 4.215 4.340 -0.006 0.000 0.201 59 Q C 2.194 178.208 176.000 0.023 0.000 0.972 59 Q CA 1.171 56.899 55.803 -0.126 0.000 0.847 59 Q CB -0.289 28.369 28.738 -0.134 0.000 0.903 59 Q HN 0.659 nan 8.270 nan 0.000 0.433 60 Y N 1.362 121.652 120.300 -0.017 0.000 2.097 60 Y HA -0.265 4.299 4.550 0.022 0.000 0.282 60 Y C 1.933 177.858 175.900 0.042 0.000 1.152 60 Y CA 1.631 59.742 58.100 0.017 0.000 1.136 60 Y CB -0.154 38.322 38.460 0.027 0.000 0.975 60 Y HN 0.000 nan 8.280 nan 0.000 0.498 61 I N -0.002 120.695 120.570 0.212 0.000 2.286 61 I HA -0.369 3.797 4.170 -0.006 0.000 0.248 61 I C 2.721 178.914 176.117 0.127 0.000 1.115 61 I CA 1.825 63.224 61.300 0.165 0.000 1.392 61 I CB -0.404 37.716 38.000 0.200 0.000 1.065 61 I HN 0.421 nan 8.210 nan 0.000 0.418 62 M N -0.024 119.629 119.600 0.089 0.000 2.086 62 M HA -0.250 4.227 4.480 -0.006 0.000 0.261 62 M C 2.414 178.758 176.300 0.074 0.000 1.067 62 M CA 2.368 57.749 55.300 0.135 0.000 1.116 62 M CB -0.287 32.323 32.600 0.017 0.000 1.348 62 M HN 0.173 nan 8.290 nan 0.000 0.407 63 T N 0.328 114.858 114.554 -0.039 0.000 2.942 63 T HA -0.034 4.312 4.350 -0.006 0.000 0.265 63 T C 1.610 176.228 174.700 -0.138 0.000 1.062 63 T CA 0.986 63.039 62.100 -0.078 0.000 1.139 63 T CB -0.041 68.773 68.868 -0.090 0.000 0.883 63 T HN 0.360 nan 8.240 nan 0.000 0.468 64 K N 0.887 121.146 120.400 -0.235 0.000 2.486 64 K HA 0.152 4.468 4.320 -0.006 0.000 0.194 64 K C 0.462 176.978 176.600 -0.140 0.000 1.033 64 K CA 0.111 56.253 56.287 -0.241 0.000 1.004 64 K CB -0.012 32.234 32.500 -0.422 0.000 0.798 64 K HN 0.436 nan 8.250 nan 0.000 0.495 65 R N 0.446 120.881 120.500 -0.108 0.000 3.336 65 R HA -0.160 4.176 4.340 -0.006 0.000 0.260 65 R C 0.558 176.720 176.300 -0.230 0.000 1.032 65 R CA 0.164 56.137 56.100 -0.212 0.000 0.693 65 R CB -2.384 27.789 30.300 -0.212 0.000 1.134 65 R HN 0.175 nan 8.270 nan 0.000 0.433 66 L N -0.135 121.035 121.223 -0.089 0.000 2.567 66 L HA 0.084 4.420 4.340 -0.006 0.000 0.225 66 L C 1.037 177.889 176.870 -0.029 0.000 1.119 66 L CA -0.077 54.746 54.840 -0.029 0.000 0.871 66 L CB -0.142 41.952 42.059 0.058 0.000 1.036 66 L HN 0.274 nan 8.230 nan 0.000 0.459 67 Y N -1.735 118.528 120.300 -0.061 0.000 2.307 67 Y HA 0.391 4.920 4.550 -0.034 0.000 0.324 67 Y C 0.179 176.032 175.900 -0.078 0.000 1.238 67 Y CA -1.712 56.334 58.100 -0.091 0.000 1.280 67 Y CB 0.170 38.578 38.460 -0.086 0.000 1.248 67 Y HN -0.144 nan 8.280 nan 0.000 0.508 68 D N 2.540 122.921 120.400 -0.033 0.000 2.358 68 D HA 0.001 4.638 4.640 -0.006 0.000 0.258 68 D C 0.599 176.897 176.300 -0.003 0.000 1.223 68 D CA 0.239 54.186 54.000 -0.087 0.000 0.886 68 D CB 0.756 41.503 40.800 -0.088 0.000 1.120 68 D HN 0.859 nan 8.370 nan 0.000 0.482 69 E N 2.458 122.594 120.200 -0.106 0.000 2.219 69 E HA -0.202 4.145 4.350 -0.006 0.000 0.198 69 E C 1.036 177.655 176.600 0.032 0.000 0.998 69 E CA 1.017 57.406 56.400 -0.019 0.000 0.818 69 E CB 0.345 29.995 29.700 -0.083 0.000 0.741 69 E HN 0.479 nan 8.360 nan 0.000 0.477 70 K N -0.342 120.056 120.400 -0.003 0.000 2.354 70 K HA 0.074 4.390 4.320 -0.006 0.000 0.194 70 K C 0.662 177.263 176.600 0.002 0.000 1.038 70 K CA 0.076 56.363 56.287 0.000 0.000 1.052 70 K CB 0.684 33.171 32.500 -0.021 0.000 0.861 70 K HN -0.071 nan 8.250 nan 0.000 0.535 71 Q N 0.993 120.781 119.800 -0.020 0.000 3.255 71 Q HA 0.105 4.441 4.340 -0.006 0.000 0.231 71 Q C -0.463 175.470 176.000 -0.110 0.000 0.935 71 Q CA -0.067 55.694 55.803 -0.071 0.000 0.714 71 Q CB 1.028 29.678 28.738 -0.147 0.000 1.345 71 Q HN -0.007 nan 8.270 nan 0.000 0.463 72 Q N -0.311 119.503 119.800 0.024 0.000 2.436 72 Q HA -0.122 4.215 4.340 -0.006 0.000 0.209 72 Q C 0.924 176.935 176.000 0.018 0.000 0.965 72 Q CA 1.516 57.371 55.803 0.088 0.000 0.910 72 Q CB -0.036 28.722 28.738 0.032 0.000 0.980 72 Q HN 0.743 nan 8.270 nan 0.000 0.491 73 H N -1.922 117.145 119.070 -0.004 0.000 2.551 73 H HA 0.135 4.687 4.556 -0.007 0.000 0.266 73 H C -0.010 175.280 175.328 -0.064 0.000 0.977 73 H CA -0.134 55.896 56.048 -0.030 0.000 1.163 73 H CB 0.263 30.018 29.762 -0.012 0.000 1.381 73 H HN 0.012 nan 8.280 nan 0.000 0.581 74 I N 2.626 122.960 120.570 -0.393 0.000 2.325 74 I HA 0.145 4.312 4.170 -0.006 0.000 0.291 74 I C -0.249 175.731 176.117 -0.228 0.000 1.019 74 I CA -0.786 60.326 61.300 -0.313 0.000 1.302 74 I CB 1.348 39.160 38.000 -0.313 0.000 1.401 74 I HN 0.062 nan 8.210 nan 0.000 0.485 75 V N 8.019 127.688 119.914 -0.408 0.000 2.398 75 V HA 0.230 4.347 4.120 -0.006 0.000 0.286 75 V C -0.649 175.281 176.094 -0.272 0.000 1.026 75 V CA -0.765 61.284 62.300 -0.419 0.000 0.868 75 V CB 1.615 32.898 31.823 -0.899 0.000 0.982 75 V HN 0.521 nan 8.190 nan 0.000 0.443 76 Y N 5.189 125.380 120.300 -0.181 0.000 2.491 76 Y HA 0.402 4.947 4.550 -0.010 0.000 0.334 76 Y C 0.934 176.824 175.900 -0.017 0.000 0.969 76 Y CA -0.780 57.266 58.100 -0.090 0.000 1.241 76 Y CB 1.027 39.440 38.460 -0.078 0.000 1.105 76 Y HN 0.815 nan 8.280 nan 0.000 0.503 77 C N 0.635 119.730 119.300 -0.341 0.000 3.104 77 C HA 0.242 4.698 4.460 -0.006 0.000 0.284 77 C C 2.240 177.120 174.990 -0.182 0.000 1.326 77 C CA 0.244 59.199 59.018 -0.105 0.000 1.725 77 C CB -0.974 26.849 27.740 0.139 0.000 2.156 77 C HN 0.808 nan 8.230 nan 0.000 0.638 78 S N 2.166 117.551 115.700 -0.526 0.000 2.400 78 S HA -0.159 4.307 4.470 -0.006 0.000 0.232 78 S C 1.148 175.705 174.600 -0.071 0.000 1.025 78 S CA 1.997 60.024 58.200 -0.289 0.000 0.993 78 S CB -0.503 62.465 63.200 -0.386 0.000 0.808 78 S HN 0.872 nan 8.310 nan 0.000 0.478 79 N N 0.608 119.304 118.700 -0.006 0.000 2.273 79 N HA 0.269 5.005 4.740 -0.006 0.000 0.231 79 N C -0.863 174.681 175.510 0.057 0.000 1.134 79 N CA -0.141 52.941 53.050 0.054 0.000 0.856 79 N CB 0.680 39.226 38.487 0.099 0.000 1.068 79 N HN 0.319 nan 8.380 nan 0.000 0.510 80 D N -0.719 119.716 120.400 0.059 0.000 2.527 80 D HA 0.194 4.831 4.640 -0.006 0.000 0.233 80 D C 0.547 176.905 176.300 0.096 0.000 1.063 80 D CA -0.715 53.344 54.000 0.099 0.000 0.880 80 D CB 1.483 42.373 40.800 0.150 0.000 1.457 80 D HN -0.219 nan 8.370 nan 0.000 0.475 81 L N 2.913 124.201 121.223 0.108 0.000 2.189 81 L HA -0.023 4.314 4.340 -0.006 0.000 0.214 81 L C 1.694 178.580 176.870 0.027 0.000 1.097 81 L CA 1.447 56.319 54.840 0.053 0.000 0.764 81 L CB -0.628 41.457 42.059 0.043 0.000 0.900 81 L HN 0.662 nan 8.230 nan 0.000 0.436 82 L N -0.422 120.859 121.223 0.097 0.000 2.127 82 L HA -0.069 4.268 4.340 -0.006 0.000 0.211 82 L C 2.314 179.283 176.870 0.164 0.000 1.089 82 L CA 1.978 56.882 54.840 0.107 0.000 0.757 82 L CB -1.272 40.967 42.059 0.299 0.000 0.899 82 L HN 0.294 nan 8.230 nan 0.000 0.434 83 G N -1.369 107.516 108.800 0.142 0.000 2.448 83 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.219 83 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.219 83 G C 1.313 176.248 174.900 0.058 0.000 1.127 83 G CA 0.795 45.965 45.100 0.117 0.000 0.766 83 G HN 0.444 nan 8.290 nan 0.000 0.552 84 D N -0.002 120.404 120.400 0.010 0.000 2.149 84 D HA -0.058 4.579 4.640 -0.006 0.000 0.201 84 D C 2.409 178.659 176.300 -0.083 0.000 0.972 84 D CA 0.479 54.462 54.000 -0.028 0.000 0.835 84 D CB 0.100 40.879 40.800 -0.034 0.000 0.966 84 D HN 0.287 nan 8.370 nan 0.000 0.476 85 L N -0.169 120.960 121.223 -0.157 0.000 2.027 85 L HA -0.144 4.193 4.340 -0.006 0.000 0.206 85 L C 1.942 178.561 176.870 -0.420 0.000 1.074 85 L CA 1.438 56.070 54.840 -0.348 0.000 0.745 85 L CB -0.271 41.468 42.059 -0.533 0.000 0.898 85 L HN -0.133 nan 8.230 nan 0.000 0.433 86 F N 0.028 119.912 119.950 -0.110 0.000 2.569 86 F HA 0.270 4.789 4.527 -0.013 0.000 0.295 86 F C 1.995 177.740 175.800 -0.092 0.000 1.115 86 F CA 0.663 58.571 58.000 -0.153 0.000 1.450 86 F CB -0.600 38.252 39.000 -0.246 0.000 1.107 86 F HN 0.203 nan 8.300 nan 0.000 0.563 87 G N 0.826 109.674 108.800 0.080 0.000 2.153 87 G HA2 -0.196 3.761 3.960 -0.006 0.000 0.252 87 G HA3 -0.196 3.761 3.960 -0.006 0.000 0.252 87 G C -0.017 174.922 174.900 0.065 0.000 0.994 87 G CA 0.399 45.529 45.100 0.050 0.000 0.698 87 G HN 0.617 nan 8.290 nan 0.000 0.521 88 V N -4.401 115.572 119.914 0.098 0.000 3.114 88 V HA 0.858 4.975 4.120 -0.006 0.000 0.308 88 V C -1.369 174.755 176.094 0.049 0.000 1.168 88 V CA -1.326 61.020 62.300 0.077 0.000 1.015 88 V CB 1.932 33.812 31.823 0.096 0.000 1.050 88 V HN -0.063 nan 8.190 nan 0.000 0.433 89 P HA 0.079 nan 4.420 nan 0.000 0.229 89 P C 0.412 177.535 177.300 -0.295 0.000 1.160 89 P CA 1.279 64.267 63.100 -0.186 0.000 0.777 89 P CB 0.280 31.900 31.700 -0.134 0.000 0.814 90 S N -0.796 114.881 115.700 -0.038 0.000 2.567 90 S HA 0.698 5.165 4.470 -0.006 0.000 0.270 90 S C -1.102 173.591 174.600 0.154 0.000 1.152 90 S CA -0.869 57.321 58.200 -0.017 0.000 0.835 90 S CB 1.175 64.414 63.200 0.065 0.000 1.115 90 S HN 0.127 nan 8.310 nan 0.000 0.459 91 F N -1.567 118.342 119.950 -0.067 0.000 2.773 91 F HA 0.839 5.360 4.527 -0.010 0.000 0.314 91 F C -0.767 175.013 175.800 -0.033 0.000 1.160 91 F CA -0.814 57.140 58.000 -0.076 0.000 0.920 91 F CB 1.056 39.944 39.000 -0.186 0.000 1.323 91 F HN 0.749 nan 8.300 nan 0.000 0.457 92 S N 0.422 116.216 115.700 0.157 0.000 2.565 92 S HA 0.483 4.950 4.470 -0.006 0.000 0.290 92 S C 0.810 175.555 174.600 0.242 0.000 1.150 92 S CA -0.151 58.132 58.200 0.138 0.000 1.058 92 S CB 1.581 64.934 63.200 0.256 0.000 1.032 92 S HN 1.592 nan 8.310 nan 0.000 0.510 93 V N 3.335 123.354 119.914 0.176 0.000 3.026 93 V HA 0.017 4.134 4.120 -0.006 0.000 0.265 93 V C 1.668 177.934 176.094 0.287 0.000 1.121 93 V CA 1.412 63.855 62.300 0.239 0.000 1.142 93 V CB -0.956 30.964 31.823 0.161 0.000 0.730 93 V HN 0.853 nan 8.190 nan 0.000 0.503 94 K N 0.625 121.128 120.400 0.172 0.000 2.365 94 K HA 0.033 4.349 4.320 -0.006 0.000 0.199 94 K C 0.885 177.495 176.600 0.017 0.000 1.045 94 K CA 0.827 57.121 56.287 0.013 0.000 0.962 94 K CB -0.088 32.358 32.500 -0.090 0.000 0.759 94 K HN 0.636 nan 8.250 nan 0.000 0.469 95 E N 1.149 121.452 120.200 0.173 0.000 2.148 95 E HA -0.020 4.326 4.350 -0.006 0.000 0.308 95 E C 0.145 176.899 176.600 0.258 0.000 1.278 95 E CA -0.251 56.244 56.400 0.158 0.000 1.368 95 E CB 0.151 29.939 29.700 0.147 0.000 1.229 95 E HN 0.238 nan 8.360 nan 0.000 0.494 96 H N 0.922 120.066 119.070 0.123 0.000 2.319 96 H HA -0.141 4.413 4.556 -0.005 0.000 0.299 96 H C 2.062 177.539 175.328 0.249 0.000 1.092 96 H CA 1.306 57.476 56.048 0.204 0.000 1.302 96 H CB 0.002 29.859 29.762 0.159 0.000 1.373 96 H HN 0.274 nan 8.280 nan 0.000 0.497 97 R N 0.972 121.633 120.500 0.268 0.000 2.081 97 R HA -0.162 4.175 4.340 -0.006 0.000 0.235 97 R C 2.242 178.665 176.300 0.205 0.000 1.131 97 R CA 1.875 58.092 56.100 0.196 0.000 0.960 97 R CB -0.022 30.343 30.300 0.108 0.000 0.856 97 R HN 0.218 nan 8.270 nan 0.000 0.436 98 K N 0.426 120.917 120.400 0.152 0.000 2.057 98 K HA -0.113 4.204 4.320 -0.006 0.000 0.207 98 K C 2.017 178.692 176.600 0.126 0.000 1.049 98 K CA 1.642 57.992 56.287 0.106 0.000 0.931 98 K CB -0.120 32.402 32.500 0.037 0.000 0.714 98 K HN 0.211 nan 8.250 nan 0.000 0.440 99 I N -0.114 120.523 120.570 0.112 0.000 2.142 99 I HA -0.297 3.870 4.170 -0.006 0.000 0.240 99 I C 1.862 178.039 176.117 0.099 0.000 1.078 99 I CA 1.364 62.717 61.300 0.089 0.000 1.343 99 I CB -0.343 37.660 38.000 0.005 0.000 1.046 99 I HN 0.192 nan 8.210 nan 0.000 0.405 100 Y N 1.034 121.374 120.300 0.066 0.000 2.181 100 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 100 Y C 2.903 178.882 175.900 0.132 0.000 1.146 100 Y CA 1.987 60.112 58.100 0.043 0.000 1.164 100 Y CB -1.005 37.535 38.460 0.134 0.000 0.982 100 Y HN 0.125 nan 8.280 nan 0.000 0.515 101 T N -0.155 114.589 114.554 0.316 0.000 2.684 101 T HA -0.207 4.140 4.350 -0.006 0.000 0.267 101 T C 1.913 176.700 174.700 0.145 0.000 1.036 101 T CA 1.653 63.900 62.100 0.245 0.000 1.148 101 T CB -0.242 68.724 68.868 0.163 0.000 0.863 101 T HN 0.152 nan 8.240 nan 0.000 0.436 102 M N 0.471 120.122 119.600 0.086 0.000 2.175 102 M HA 0.123 4.599 4.480 -0.006 0.000 0.264 102 M C 2.280 178.470 176.300 -0.182 0.000 1.063 102 M CA 1.118 56.384 55.300 -0.056 0.000 1.119 102 M CB -1.233 31.345 32.600 -0.037 0.000 1.377 102 M HN 0.281 nan 8.290 nan 0.000 0.415 103 I N -1.469 118.995 120.570 -0.178 0.000 2.202 103 I HA -0.314 3.853 4.170 -0.006 0.000 0.242 103 I C 2.235 178.254 176.117 -0.162 0.000 1.091 103 I CA 1.371 62.514 61.300 -0.262 0.000 1.368 103 I CB -0.570 37.230 38.000 -0.333 0.000 1.058 103 I HN 0.153 nan 8.210 nan 0.000 0.410 104 Y N 0.808 121.080 120.300 -0.047 0.000 2.274 104 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 104 Y C 2.563 178.442 175.900 -0.036 0.000 1.145 104 Y CA 0.939 59.029 58.100 -0.017 0.000 1.203 104 Y CB -0.141 38.338 38.460 0.031 0.000 0.984 104 Y HN 0.021 nan 8.280 nan 0.000 0.533 105 R N -0.093 120.469 120.500 0.102 0.000 2.316 105 R HA -0.069 4.267 4.340 -0.006 0.000 0.202 105 R C 0.413 176.703 176.300 -0.016 0.000 1.029 105 R CA 0.828 56.950 56.100 0.036 0.000 1.018 105 R CB -0.227 30.080 30.300 0.011 0.000 0.888 105 R HN 0.357 nan 8.270 nan 0.000 0.471 106 N N 0.091 118.758 118.700 -0.055 0.000 2.273 106 N HA 0.120 4.856 4.740 -0.006 0.000 0.231 106 N C -1.166 174.304 175.510 -0.066 0.000 1.134 106 N CA -0.138 52.857 53.050 -0.092 0.000 0.856 106 N CB 0.599 38.980 38.487 -0.177 0.000 1.068 106 N HN 0.005 nan 8.380 nan 0.000 0.510 107 L N -3.598 117.618 121.223 -0.011 0.000 2.491 107 L HA 0.767 5.104 4.340 -0.006 0.000 0.254 107 L C -0.671 176.228 176.870 0.049 0.000 1.048 107 L CA -1.587 53.260 54.840 0.012 0.000 0.855 107 L CB 0.794 42.860 42.059 0.011 0.000 1.466 107 L HN -0.202 nan 8.230 nan 0.000 0.409 108 V N -0.872 119.073 119.914 0.052 0.000 2.448 108 V HA 0.749 4.865 4.120 -0.006 0.000 0.295 108 V C -0.198 175.941 176.094 0.074 0.000 1.025 108 V CA -0.707 61.626 62.300 0.054 0.000 0.859 108 V CB 1.425 33.269 31.823 0.035 0.000 0.988 108 V HN 0.673 nan 8.190 nan 0.000 0.431 109 V N 6.115 126.077 119.914 0.081 0.000 2.521 109 V HA 0.146 4.262 4.120 -0.006 0.000 0.286 109 V C 0.800 176.928 176.094 0.056 0.000 1.034 109 V CA -0.085 62.266 62.300 0.085 0.000 1.045 109 V CB 1.142 33.011 31.823 0.077 0.000 0.974 109 V HN 0.815 nan 8.190 nan 0.000 0.480 110 V N 5.964 125.913 119.914 0.057 0.000 2.673 110 V HA -0.034 4.083 4.120 -0.006 0.000 0.303 110 V C 1.477 177.589 176.094 0.031 0.000 1.046 110 V CA 0.462 62.787 62.300 0.041 0.000 1.126 110 V CB 0.121 31.970 31.823 0.043 0.000 0.934 110 V HN 0.959 nan 8.190 nan 0.000 0.487 111 N N 2.210 120.923 118.700 0.022 0.000 2.062 111 N HA -0.123 4.614 4.740 -0.006 0.000 0.191 111 N C 0.848 176.367 175.510 0.015 0.000 1.042 111 N CA 0.600 53.659 53.050 0.015 0.000 0.845 111 N CB 0.035 38.529 38.487 0.011 0.000 1.024 111 N HN 0.569 nan 8.380 nan 0.000 0.424 112 Q N 2.156 121.965 119.800 0.014 0.000 2.389 112 Q HA 0.112 4.449 4.340 -0.006 0.000 0.244 112 Q C -0.867 175.143 176.000 0.017 0.000 1.056 112 Q CA 0.150 55.961 55.803 0.013 0.000 0.908 112 Q CB 0.279 29.023 28.738 0.009 0.000 1.273 112 Q HN 0.128 nan 8.270 nan 0.000 0.471 113 Q N 2.248 122.059 119.800 0.018 0.000 2.308 113 Q HA 0.295 4.632 4.340 -0.006 0.000 0.207 113 Q C -0.197 175.814 176.000 0.018 0.000 1.035 113 Q CA -0.128 55.688 55.803 0.023 0.000 1.008 113 Q CB 0.578 29.331 28.738 0.025 0.000 1.168 113 Q HN 0.719 nan 8.270 nan 0.000 0.565 114 E N 0.000 120.212 120.200 0.019 0.000 2.725 114 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 114 E CA 0.000 56.408 56.400 0.014 0.000 0.976 114 E CB 0.000 29.706 29.700 0.010 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440