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 1lxj_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKIFCLADVC XVPIGTDSAS ISDFVALIEK KIRESPLKST LHSAGTTIEG DATA SEQUENCE PWDDVXGLIG EIHEYGHEKG YVRVHTDIRV GTRTDKHQTA QDKIDVVLKK DATA SEQUENCE ISQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.356 177.300 0.093 0.000 1.155 2 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 2 P CB 0.000 31.549 31.700 -0.252 0.000 0.726 3 K N 0.366 120.818 120.400 0.087 0.000 2.506 3 K HA 0.288 4.608 4.320 0.000 0.000 0.204 3 K C 0.439 177.139 176.600 0.167 0.000 1.045 3 K CA -0.499 55.871 56.287 0.139 0.000 1.074 3 K CB 0.789 33.347 32.500 0.098 0.000 0.842 3 K HN 0.342 nan 8.250 nan 0.000 0.514 4 I N 1.395 122.059 120.570 0.157 0.000 2.752 4 I HA -0.036 4.134 4.170 0.000 0.000 0.287 4 I C -0.002 176.282 176.117 0.279 0.000 1.188 4 I CA -0.394 61.015 61.300 0.183 0.000 1.427 4 I CB 0.149 38.212 38.000 0.105 0.000 1.365 4 I HN -0.011 nan 8.210 nan 0.000 0.585 5 F N 7.948 127.989 119.950 0.151 0.000 2.518 5 F HA 0.408 4.935 4.527 -0.000 0.000 0.359 5 F C 0.331 176.231 175.800 0.167 0.000 1.118 5 F CA -0.148 57.949 58.000 0.160 0.000 1.287 5 F CB 0.259 39.370 39.000 0.186 0.000 1.132 5 F HN 0.794 nan 8.300 nan 0.000 0.587 6 C N 5.954 124.818 119.300 -0.728 0.000 3.239 6 C HA 0.784 5.244 4.460 0.000 0.000 0.317 6 C C -1.706 172.858 174.990 -0.709 0.000 1.310 6 C CA -1.284 57.456 59.018 -0.462 0.000 1.371 6 C CB 0.814 28.495 27.740 -0.099 0.000 1.714 6 C HN 0.830 nan 8.230 nan 0.000 0.473 7 L N 2.686 123.686 121.223 -0.370 0.000 2.325 7 L HA 0.785 5.125 4.340 0.000 0.000 0.281 7 L C 0.285 177.041 176.870 -0.189 0.000 1.004 7 L CA -0.215 54.465 54.840 -0.266 0.000 0.823 7 L CB 1.349 43.329 42.059 -0.132 0.000 1.236 7 L HN 1.192 nan 8.230 nan 0.000 0.415 8 A N 2.738 125.444 122.820 -0.190 0.000 2.335 8 A HA 0.595 4.915 4.320 0.000 0.000 0.304 8 A C -1.117 176.407 177.584 -0.099 0.000 1.118 8 A CA -0.577 51.361 52.037 -0.165 0.000 0.757 8 A CB 0.817 19.667 19.000 -0.251 0.000 1.188 8 A HN 0.619 nan 8.150 nan 0.000 0.460 9 D N 1.862 122.230 120.400 -0.054 0.000 2.329 9 D HA 0.416 5.056 4.640 0.000 0.000 0.232 9 D C -0.882 175.411 176.300 -0.011 0.000 1.088 9 D CA 0.163 54.166 54.000 0.006 0.000 0.835 9 D CB 1.478 42.312 40.800 0.057 0.000 1.078 9 D HN 0.314 nan 8.370 nan 0.000 0.495 10 V N 4.989 124.887 119.914 -0.028 0.000 2.513 10 V HA 0.561 4.681 4.120 0.000 0.000 0.299 10 V C -0.576 175.486 176.094 -0.054 0.000 1.035 10 V CA -0.554 61.718 62.300 -0.046 0.000 0.889 10 V CB 1.237 33.024 31.823 -0.060 0.000 0.988 10 V HN 0.864 nan 8.190 nan 0.000 0.440 14 P HA 0.666 nan 4.420 nan 0.000 0.292 14 P C -0.927 176.208 177.300 -0.275 0.000 1.283 14 P CA -0.410 62.257 63.100 -0.722 0.000 0.835 14 P CB 1.916 32.992 31.700 -1.039 0.000 1.017 15 I N 1.474 121.958 120.570 -0.143 0.000 2.404 15 I HA 0.462 4.632 4.170 0.000 0.000 0.293 15 I C 1.129 177.227 176.117 -0.032 0.000 0.992 15 I CA -0.299 60.958 61.300 -0.072 0.000 1.149 15 I CB 1.562 39.532 38.000 -0.051 0.000 1.315 15 I HN 0.699 nan 8.210 nan 0.000 0.446 16 G N 3.262 112.044 108.800 -0.030 0.000 2.141 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 16 G C 0.226 175.118 174.900 -0.014 0.000 0.984 16 G CA 0.147 45.237 45.100 -0.017 0.000 0.660 16 G HN 0.759 nan 8.290 nan 0.000 0.525 17 T N -1.554 112.994 114.554 -0.010 0.000 2.754 17 T HA 0.483 4.833 4.350 0.000 0.000 0.286 17 T C 1.287 175.979 174.700 -0.013 0.000 0.997 17 T CA 0.485 62.582 62.100 -0.005 0.000 0.982 17 T CB 1.333 70.224 68.868 0.038 0.000 1.027 17 T HN 0.348 nan 8.240 nan 0.000 0.529 18 D N -0.949 119.441 120.400 -0.017 0.000 2.349 18 D HA 0.055 4.695 4.640 0.000 0.000 0.224 18 D C 0.500 176.796 176.300 -0.007 0.000 1.029 18 D CA -0.151 53.840 54.000 -0.015 0.000 0.879 18 D CB 0.138 40.925 40.800 -0.020 0.000 0.906 18 D HN 0.385 nan 8.370 nan 0.000 0.528 19 S N -1.250 114.451 115.700 0.001 0.000 2.546 19 S HA 0.547 5.017 4.470 0.000 0.000 0.274 19 S C 0.382 174.985 174.600 0.005 0.000 1.121 19 S CA -0.134 58.069 58.200 0.005 0.000 0.887 19 S CB 1.741 64.949 63.200 0.013 0.000 1.094 19 S HN 0.065 nan 8.310 nan 0.000 0.474 20 A N 2.299 125.121 122.820 0.002 0.000 2.066 20 A HA 0.218 4.538 4.320 0.000 0.000 0.218 20 A C 1.263 178.850 177.584 0.006 0.000 1.157 20 A CA 0.936 52.972 52.037 -0.001 0.000 0.670 20 A CB -0.542 18.457 19.000 -0.002 0.000 0.804 20 A HN 0.856 nan 8.150 nan 0.000 0.453 21 S N 0.278 115.987 115.700 0.015 0.000 2.481 21 S HA 0.411 4.881 4.470 0.000 0.000 0.276 21 S C 0.581 175.206 174.600 0.041 0.000 1.247 21 S CA -0.160 58.055 58.200 0.025 0.000 1.053 21 S CB -0.026 63.190 63.200 0.026 0.000 0.925 21 S HN 0.606 nan 8.310 nan 0.000 0.491 22 I N 2.665 123.263 120.570 0.046 0.000 3.966 22 I HA 0.264 4.434 4.170 0.000 0.000 0.324 22 I C 1.249 177.430 176.117 0.108 0.000 1.517 22 I CA -0.319 61.027 61.300 0.077 0.000 1.117 22 I CB 0.089 38.105 38.000 0.027 0.000 1.190 22 I HN 0.576 nan 8.210 nan 0.000 0.466 23 S N 0.029 115.773 115.700 0.073 0.000 2.442 23 S HA -0.159 4.311 4.470 0.000 0.000 0.236 23 S C 1.284 175.923 174.600 0.065 0.000 1.007 23 S CA 1.307 59.541 58.200 0.056 0.000 0.965 23 S CB -0.455 62.765 63.200 0.034 0.000 0.773 23 S HN 0.502 nan 8.310 nan 0.000 0.504 24 D N 0.970 121.430 120.400 0.101 0.000 2.117 24 D HA -0.020 4.621 4.640 0.000 0.000 0.198 24 D C 1.496 177.866 176.300 0.116 0.000 0.982 24 D CA 0.926 54.992 54.000 0.111 0.000 0.828 24 D CB -0.456 40.434 40.800 0.149 0.000 0.967 24 D HN 0.499 nan 8.370 nan 0.000 0.464 25 F N 1.705 121.643 119.950 -0.021 0.000 2.102 25 F HA -0.207 4.321 4.527 0.000 0.000 0.298 25 F C 2.200 177.896 175.800 -0.172 0.000 1.105 25 F CA 1.030 58.902 58.000 -0.214 0.000 1.239 25 F CB -0.298 38.445 39.000 -0.428 0.000 0.991 25 F HN -0.237 nan 8.300 nan 0.000 0.474 26 V N 0.692 120.583 119.914 -0.038 0.000 2.295 26 V HA -0.320 3.800 4.120 0.000 0.000 0.246 26 V C 2.771 178.768 176.094 -0.162 0.000 1.049 26 V CA 1.875 64.102 62.300 -0.123 0.000 1.024 26 V CB -1.675 30.140 31.823 -0.014 0.000 0.648 26 V HN 0.494 nan 8.190 nan 0.000 0.447 27 A N -0.127 122.640 122.820 -0.089 0.000 1.902 27 A HA -0.207 4.113 4.320 0.000 0.000 0.217 27 A C 2.186 179.718 177.584 -0.086 0.000 1.181 27 A CA 2.142 54.139 52.037 -0.067 0.000 0.623 27 A CB -0.612 18.374 19.000 -0.023 0.000 0.818 27 A HN 0.474 nan 8.150 nan 0.000 0.443 28 L N 0.775 121.934 121.223 -0.106 0.000 1.989 28 L HA -0.188 4.152 4.340 0.000 0.000 0.211 28 L C 2.385 179.207 176.870 -0.080 0.000 1.071 28 L CA 2.514 57.315 54.840 -0.065 0.000 0.749 28 L CB -0.497 41.502 42.059 -0.100 0.000 0.890 28 L HN 0.601 nan 8.230 nan 0.000 0.431 29 I N -3.266 117.126 120.570 -0.297 0.000 2.439 29 I HA -0.127 4.043 4.170 0.000 0.000 0.251 29 I C 2.297 178.300 176.117 -0.189 0.000 1.139 29 I CA 1.468 62.603 61.300 -0.276 0.000 1.438 29 I CB -0.709 36.987 38.000 -0.507 0.000 1.085 29 I HN 0.269 nan 8.210 nan 0.000 0.427 30 E N 2.115 122.212 120.200 -0.170 0.000 2.077 30 E HA -0.216 4.134 4.350 0.000 0.000 0.193 30 E C 2.054 178.593 176.600 -0.101 0.000 0.989 30 E CA 1.716 58.042 56.400 -0.123 0.000 0.800 30 E CB -0.116 29.523 29.700 -0.102 0.000 0.746 30 E HN 0.473 nan 8.360 nan 0.000 0.452 31 K N -0.065 120.282 120.400 -0.087 0.000 2.097 31 K HA -0.134 4.186 4.320 0.000 0.000 0.206 31 K C 2.053 178.584 176.600 -0.114 0.000 1.049 31 K CA 1.434 57.676 56.287 -0.075 0.000 0.933 31 K CB -0.117 32.357 32.500 -0.043 0.000 0.717 31 K HN -0.087 nan 8.250 nan 0.000 0.442 32 K N 1.105 121.406 120.400 -0.164 0.000 2.097 32 K HA 0.009 4.330 4.320 0.000 0.000 0.205 32 K C 1.614 178.101 176.600 -0.190 0.000 1.050 32 K CA 1.162 57.288 56.287 -0.268 0.000 0.938 32 K CB -0.091 32.146 32.500 -0.438 0.000 0.718 32 K HN 0.078 nan 8.250 nan 0.000 0.442 33 I N 0.199 120.681 120.570 -0.147 0.000 2.315 33 I HA -0.217 3.953 4.170 0.000 0.000 0.248 33 I C 1.944 178.008 176.117 -0.089 0.000 1.117 33 I CA 1.054 62.286 61.300 -0.114 0.000 1.404 33 I CB -0.155 37.783 38.000 -0.103 0.000 1.071 33 I HN 0.105 nan 8.210 nan 0.000 0.419 34 R N 0.619 121.069 120.500 -0.083 0.000 2.280 34 R HA -0.083 4.257 4.340 0.000 0.000 0.207 34 R C 1.689 177.953 176.300 -0.060 0.000 1.043 34 R CA 0.626 56.689 56.100 -0.062 0.000 1.006 34 R CB -0.105 30.163 30.300 -0.053 0.000 0.885 34 R HN 0.472 nan 8.270 nan 0.000 0.467 35 E N 0.309 120.461 120.200 -0.080 0.000 2.299 35 E HA -0.017 4.333 4.350 0.000 0.000 0.193 35 E C 0.474 177.036 176.600 -0.064 0.000 0.998 35 E CA 0.074 56.429 56.400 -0.075 0.000 0.851 35 E CB 0.303 29.942 29.700 -0.102 0.000 0.795 35 E HN 0.011 nan 8.360 nan 0.000 0.492 36 S N 1.202 116.862 115.700 -0.066 0.000 2.576 36 S HA 0.070 4.540 4.470 0.000 0.000 0.276 36 S C -1.479 173.101 174.600 -0.033 0.000 1.339 36 S CA -1.381 56.788 58.200 -0.051 0.000 1.039 36 S CB 0.843 64.008 63.200 -0.057 0.000 0.902 36 S HN -0.054 nan 8.310 nan 0.000 0.516 37 P HA 0.108 nan 4.420 nan 0.000 0.236 37 P C 0.061 177.364 177.300 0.004 0.000 1.177 37 P CA 0.240 63.336 63.100 -0.007 0.000 0.773 37 P CB -0.013 31.686 31.700 -0.002 0.000 0.878 38 L N 0.478 121.700 121.223 -0.002 0.000 2.456 38 L HA 0.118 4.458 4.340 0.000 0.000 0.272 38 L C 1.004 177.879 176.870 0.010 0.000 1.189 38 L CA -0.532 54.314 54.840 0.009 0.000 0.846 38 L CB -0.091 41.961 42.059 -0.013 0.000 1.111 38 L HN -0.187 nan 8.230 nan 0.000 0.475 39 K N 2.617 123.037 120.400 0.034 0.000 2.379 39 K HA 0.209 4.529 4.320 0.000 0.000 0.284 39 K C -0.484 176.123 176.600 0.011 0.000 1.044 39 K CA 0.016 56.323 56.287 0.033 0.000 0.974 39 K CB 0.640 33.181 32.500 0.069 0.000 0.962 39 K HN 0.654 nan 8.250 nan 0.000 0.474 40 S N 1.697 117.398 115.700 0.001 0.000 2.549 40 S HA 0.649 5.119 4.470 0.000 0.000 0.280 40 S C -1.033 173.568 174.600 0.001 0.000 1.109 40 S CA -0.931 57.263 58.200 -0.010 0.000 0.905 40 S CB 1.685 64.867 63.200 -0.030 0.000 1.081 40 S HN 0.450 nan 8.310 nan 0.000 0.477 41 T N 2.846 117.408 114.554 0.013 0.000 2.881 41 T HA 0.480 4.830 4.350 0.000 0.000 0.291 41 T C -0.843 173.886 174.700 0.049 0.000 0.990 41 T CA -0.477 61.642 62.100 0.031 0.000 0.976 41 T CB 1.106 70.000 68.868 0.045 0.000 0.970 41 T HN 0.732 nan 8.240 nan 0.000 0.438 42 L N 5.075 126.311 121.223 0.023 0.000 2.326 42 L HA 0.692 5.032 4.340 0.000 0.000 0.278 42 L C -0.127 176.778 176.870 0.059 0.000 1.092 42 L CA 0.285 55.119 54.840 -0.009 0.000 0.810 42 L CB 0.182 42.218 42.059 -0.039 0.000 1.153 42 L HN 0.893 nan 8.230 nan 0.000 0.439 43 H N 0.296 119.355 119.070 -0.018 0.000 2.931 43 H HA 0.477 5.033 4.556 0.000 0.000 0.331 43 H C 0.759 176.081 175.328 -0.010 0.000 1.273 43 H CA -0.364 55.677 56.048 -0.013 0.000 1.171 43 H CB 0.449 30.203 29.762 -0.012 0.000 1.898 43 H HN 0.467 nan 8.280 nan 0.000 0.562 44 S N -0.486 115.296 115.700 0.136 0.000 2.399 44 S HA -0.072 4.398 4.470 0.000 0.000 0.231 44 S C 1.576 176.169 174.600 -0.011 0.000 1.022 44 S CA 0.693 58.922 58.200 0.048 0.000 0.983 44 S CB -0.605 62.643 63.200 0.081 0.000 0.803 44 S HN 0.837 nan 8.310 nan 0.000 0.480 45 A N 0.305 123.151 122.820 0.044 0.000 2.545 45 A HA 0.726 5.046 4.320 0.000 0.000 0.277 45 A C 0.851 178.301 177.584 -0.223 0.000 1.301 45 A CA 0.035 52.074 52.037 0.003 0.000 0.935 45 A CB -0.412 18.704 19.000 0.193 0.000 1.093 45 A HN 1.259 nan 8.150 nan 0.000 0.519 46 G N -1.672 106.702 108.800 -0.710 0.000 2.350 46 G HA2 0.386 4.346 3.960 0.000 0.000 0.282 46 G HA3 0.386 4.346 3.960 0.000 0.000 0.282 46 G C -0.949 173.548 174.900 -0.671 0.000 1.314 46 G CA -0.064 44.708 45.100 -0.547 0.000 0.915 46 G HN 0.412 nan 8.290 nan 0.000 0.499 47 T N 0.725 115.123 114.554 -0.259 0.000 2.881 47 T HA 0.659 5.009 4.350 0.000 0.000 0.290 47 T C -0.467 174.229 174.700 -0.007 0.000 1.000 47 T CA -0.273 61.759 62.100 -0.114 0.000 0.978 47 T CB 1.744 70.547 68.868 -0.108 0.000 0.997 47 T HN 0.656 nan 8.240 nan 0.000 0.443 48 T N 3.972 118.560 114.554 0.057 0.000 2.744 48 T HA 0.588 4.938 4.350 0.000 0.000 0.291 48 T C 0.018 174.705 174.700 -0.021 0.000 0.957 48 T CA -0.392 61.724 62.100 0.027 0.000 1.002 48 T CB 0.128 69.025 68.868 0.049 0.000 0.919 48 T HN 0.392 nan 8.240 nan 0.000 0.468 49 I N 3.465 123.997 120.570 -0.063 0.000 2.474 49 I HA 0.453 4.623 4.170 0.000 0.000 0.294 49 I C 0.118 176.159 176.117 -0.128 0.000 1.005 49 I CA -0.899 60.351 61.300 -0.084 0.000 1.113 49 I CB 1.864 39.800 38.000 -0.107 0.000 1.289 49 I HN 0.659 nan 8.210 nan 0.000 0.436 50 E N 4.133 124.272 120.200 -0.101 0.000 2.312 50 E HA 0.890 5.240 4.350 0.000 0.000 0.267 50 E C -0.416 176.119 176.600 -0.107 0.000 0.894 50 E CA -1.082 55.209 56.400 -0.181 0.000 0.773 50 E CB 2.983 32.666 29.700 -0.029 0.000 1.241 50 E HN 0.814 nan 8.360 nan 0.000 0.432 51 G N 0.695 109.331 108.800 -0.273 0.000 2.357 51 G HA2 0.088 4.048 3.960 0.000 0.000 0.289 51 G HA3 0.088 4.048 3.960 0.000 0.000 0.289 51 G C -3.135 171.759 174.900 -0.011 0.000 1.302 51 G CA -1.094 44.038 45.100 0.054 0.000 0.936 51 G HN 0.400 nan 8.290 nan 0.000 0.513 52 P HA 0.059 nan 4.420 nan 0.000 0.267 52 P C 0.747 178.110 177.300 0.105 0.000 1.200 52 P CA -0.252 62.942 63.100 0.157 0.000 0.772 52 P CB 0.515 32.303 31.700 0.147 0.000 0.855 53 W N 4.307 125.593 121.300 -0.023 0.000 2.302 53 W HA -0.247 4.413 4.660 0.000 0.000 0.320 53 W C 1.383 177.884 176.519 -0.029 0.000 1.241 53 W CA 2.752 60.072 57.345 -0.042 0.000 1.264 53 W CB -0.712 28.733 29.460 -0.025 0.000 1.154 53 W HN 0.484 nan 8.180 nan 0.000 0.483 54 D N -0.238 120.334 120.400 0.287 0.000 2.149 54 D HA -0.239 4.401 4.640 0.000 0.000 0.198 54 D C 1.405 177.728 176.300 0.038 0.000 0.990 54 D CA 1.860 55.963 54.000 0.170 0.000 0.839 54 D CB -1.209 39.684 40.800 0.155 0.000 0.948 54 D HN 0.123 nan 8.370 nan 0.000 0.460 55 D N 0.543 120.956 120.400 0.022 0.000 2.149 55 D HA -0.017 4.623 4.640 0.000 0.000 0.201 55 D C 1.184 177.441 176.300 -0.071 0.000 0.972 55 D CA 0.288 54.281 54.000 -0.012 0.000 0.835 55 D CB 0.062 40.868 40.800 0.009 0.000 0.966 55 D HN 0.140 nan 8.370 nan 0.000 0.476 59 L N 1.942 123.127 121.223 -0.064 0.000 2.046 59 L HA 0.266 4.606 4.340 0.000 0.000 0.208 59 L C 2.551 179.394 176.870 -0.045 0.000 1.077 59 L CA 1.905 56.709 54.840 -0.059 0.000 0.747 59 L CB -0.586 41.428 42.059 -0.074 0.000 0.896 59 L HN 0.372 nan 8.230 nan 0.000 0.432 60 I N -0.499 120.035 120.570 -0.059 0.000 2.226 60 I HA -0.233 3.937 4.170 0.000 0.000 0.245 60 I C 2.476 178.625 176.117 0.053 0.000 1.100 60 I CA 1.318 62.610 61.300 -0.012 0.000 1.374 60 I CB -1.194 36.769 38.000 -0.061 0.000 1.057 60 I HN 0.433 nan 8.210 nan 0.000 0.413 61 G N 0.365 109.153 108.800 -0.019 0.000 2.422 61 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 61 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 61 G C 1.524 176.470 174.900 0.076 0.000 1.146 61 G CA 0.509 45.600 45.100 -0.014 0.000 0.769 61 G HN 0.424 nan 8.290 nan 0.000 0.547 62 E N -0.036 120.193 120.200 0.049 0.000 2.150 62 E HA -0.074 4.276 4.350 0.000 0.000 0.193 62 E C 2.474 179.131 176.600 0.094 0.000 0.985 62 E CA 0.394 56.829 56.400 0.059 0.000 0.814 62 E CB -0.043 29.660 29.700 0.005 0.000 0.752 62 E HN 0.324 nan 8.360 nan 0.000 0.466 63 I N 0.940 121.555 120.570 0.076 0.000 2.315 63 I HA -0.238 3.932 4.170 0.000 0.000 0.248 63 I C 2.238 178.414 176.117 0.099 0.000 1.117 63 I CA 1.553 62.893 61.300 0.066 0.000 1.404 63 I CB -1.366 36.632 38.000 -0.004 0.000 1.071 63 I HN 0.240 nan 8.210 nan 0.000 0.419 64 H N 1.100 120.176 119.070 0.010 0.000 2.293 64 H HA -0.141 4.415 4.556 0.000 0.000 0.300 64 H C 2.098 177.414 175.328 -0.020 0.000 1.082 64 H CA 1.681 57.712 56.048 -0.029 0.000 1.308 64 H CB 0.202 29.984 29.762 0.034 0.000 1.375 64 H HN 0.439 nan 8.280 nan 0.000 0.495 65 E N 0.076 120.429 120.200 0.255 0.000 2.118 65 E HA -0.223 4.127 4.350 0.000 0.000 0.195 65 E C 2.056 178.792 176.600 0.226 0.000 0.992 65 E CA 0.953 57.512 56.400 0.264 0.000 0.804 65 E CB -0.229 29.594 29.700 0.205 0.000 0.741 65 E HN 0.432 nan 8.360 nan 0.000 0.458 66 Y N 1.344 121.674 120.300 0.049 0.000 2.181 66 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 66 Y C 2.355 178.276 175.900 0.035 0.000 1.146 66 Y CA 1.650 59.763 58.100 0.023 0.000 1.164 66 Y CB -0.736 37.704 38.460 -0.032 0.000 0.982 66 Y HN -0.026 nan 8.280 nan 0.000 0.515 67 G N -0.761 108.015 108.800 -0.040 0.000 2.446 67 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 67 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 67 G C 1.494 176.453 174.900 0.100 0.000 1.168 67 G CA 1.220 46.294 45.100 -0.043 0.000 0.771 67 G HN 0.481 nan 8.290 nan 0.000 0.551 68 H N 0.145 119.308 119.070 0.155 0.000 2.387 68 H HA -0.027 4.529 4.556 0.000 0.000 0.299 68 H C 2.324 177.691 175.328 0.064 0.000 1.090 68 H CA 1.358 57.481 56.048 0.126 0.000 1.332 68 H CB -0.169 29.660 29.762 0.111 0.000 1.386 68 H HN 0.552 nan 8.280 nan 0.000 0.516 69 E N 1.080 121.364 120.200 0.141 0.000 2.150 69 E HA -0.125 4.225 4.350 0.000 0.000 0.193 69 E C 1.020 177.605 176.600 -0.025 0.000 0.985 69 E CA 0.619 57.051 56.400 0.054 0.000 0.814 69 E CB 0.273 30.004 29.700 0.051 0.000 0.752 69 E HN 0.127 nan 8.360 nan 0.000 0.466 70 K N -0.615 119.739 120.400 -0.077 0.000 2.458 70 K HA 0.091 4.411 4.320 0.000 0.000 0.194 70 K C 1.035 177.588 176.600 -0.078 0.000 1.024 70 K CA 0.741 56.972 56.287 -0.093 0.000 1.108 70 K CB 0.841 33.261 32.500 -0.133 0.000 0.846 70 K HN 0.334 nan 8.250 nan 0.000 0.518 71 G N 0.553 109.330 108.800 -0.038 0.000 2.213 71 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 71 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 71 G C -0.236 174.576 174.900 -0.146 0.000 0.992 71 G CA -0.458 44.567 45.100 -0.124 0.000 0.632 71 G HN 0.271 nan 8.290 nan 0.000 0.511 72 Y N 0.759 121.091 120.300 0.054 0.000 2.465 72 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 72 Y C 1.810 177.814 175.900 0.173 0.000 1.102 72 Y CA 0.365 58.499 58.100 0.056 0.000 1.358 72 Y CB 1.399 39.871 38.460 0.020 0.000 1.213 72 Y HN -0.040 nan 8.280 nan 0.000 0.525 73 V N 3.205 123.248 119.914 0.216 0.000 2.788 73 V HA -0.024 4.096 4.120 0.000 0.000 0.251 73 V C 0.727 176.966 176.094 0.242 0.000 1.068 73 V CA 1.064 63.474 62.300 0.184 0.000 1.090 73 V CB -0.293 31.569 31.823 0.065 0.000 0.710 73 V HN 0.665 nan 8.190 nan 0.000 0.467 74 R N -0.321 120.321 120.500 0.235 0.000 2.548 74 R HA 0.587 4.927 4.340 0.000 0.000 0.280 74 R C -2.119 174.240 176.300 0.099 0.000 1.061 74 R CA -0.308 55.925 56.100 0.220 0.000 0.915 74 R CB 2.384 32.745 30.300 0.102 0.000 1.210 74 R HN 0.033 nan 8.270 nan 0.000 0.442 75 V N 3.452 123.437 119.914 0.118 0.000 2.540 75 V HA 0.367 4.487 4.120 0.000 0.000 0.302 75 V C -0.964 175.188 176.094 0.097 0.000 1.035 75 V CA -0.825 61.430 62.300 -0.076 0.000 0.873 75 V CB 1.569 33.179 31.823 -0.355 0.000 0.992 75 V HN 0.763 nan 8.190 nan 0.000 0.428 76 H N 2.210 121.247 119.070 -0.056 0.000 2.505 76 H HA 0.730 5.286 4.556 0.000 0.000 0.338 76 H C -0.602 174.744 175.328 0.030 0.000 1.057 76 H CA -0.003 56.058 56.048 0.021 0.000 1.202 76 H CB 1.714 31.467 29.762 -0.014 0.000 1.466 76 H HN 0.674 nan 8.280 nan 0.000 0.499 77 T N 4.429 118.807 114.554 -0.293 0.000 2.893 77 T HA 0.219 4.569 4.350 0.000 0.000 0.293 77 T C -1.235 173.296 174.700 -0.280 0.000 1.027 77 T CA -0.754 61.232 62.100 -0.190 0.000 0.988 77 T CB 1.333 70.267 68.868 0.110 0.000 1.043 77 T HN 0.676 nan 8.240 nan 0.000 0.461 78 D N 1.931 122.221 120.400 -0.184 0.000 2.391 78 D HA 0.574 5.214 4.640 0.000 0.000 0.245 78 D C -0.906 175.355 176.300 -0.066 0.000 1.069 78 D CA -0.474 53.453 54.000 -0.121 0.000 0.831 78 D CB 0.712 41.465 40.800 -0.078 0.000 1.204 78 D HN 0.376 nan 8.370 nan 0.000 0.503 79 I N 3.457 123.994 120.570 -0.055 0.000 2.436 79 I HA 0.431 4.601 4.170 0.000 0.000 0.289 79 I C 0.008 176.102 176.117 -0.038 0.000 1.010 79 I CA -0.885 60.382 61.300 -0.056 0.000 1.098 79 I CB 1.861 39.810 38.000 -0.084 0.000 1.266 79 I HN 0.159 nan 8.210 nan 0.000 0.434 80 R N 5.010 125.489 120.500 -0.034 0.000 2.343 80 R HA 0.719 5.059 4.340 0.000 0.000 0.320 80 R C -1.255 175.021 176.300 -0.039 0.000 0.956 80 R CA -0.687 55.402 56.100 -0.018 0.000 0.836 80 R CB 2.583 32.880 30.300 -0.005 0.000 1.151 80 R HN 0.403 nan 8.270 nan 0.000 0.450 81 V N 1.845 121.746 119.914 -0.022 0.000 2.841 81 V HA 0.867 4.987 4.120 0.000 0.000 0.310 81 V C -0.823 175.295 176.094 0.040 0.000 1.090 81 V CA -0.398 61.880 62.300 -0.037 0.000 0.930 81 V CB 2.201 33.953 31.823 -0.119 0.000 1.014 81 V HN 0.878 nan 8.190 nan 0.000 0.425 82 G N 2.763 111.583 108.800 0.033 0.000 2.612 82 G HA2 0.752 4.712 3.960 0.000 0.000 0.298 82 G HA3 0.752 4.712 3.960 0.000 0.000 0.298 82 G C -0.726 174.227 174.900 0.089 0.000 1.336 82 G CA -0.035 45.106 45.100 0.068 0.000 0.953 82 G HN 1.191 nan 8.290 nan 0.000 0.482 83 T N -1.603 113.018 114.554 0.111 0.000 2.906 83 T HA 0.854 5.204 4.350 0.000 0.000 0.295 83 T C -0.459 174.299 174.700 0.097 0.000 1.061 83 T CA -0.973 61.202 62.100 0.125 0.000 1.000 83 T CB 2.345 71.296 68.868 0.139 0.000 1.103 83 T HN 1.114 nan 8.240 nan 0.000 0.486 84 R N -0.354 120.215 120.500 0.114 0.000 2.680 84 R HA 0.634 4.974 4.340 0.000 0.000 0.269 84 R C -0.128 176.228 176.300 0.093 0.000 1.026 84 R CA -0.777 55.374 56.100 0.086 0.000 0.889 84 R CB 0.900 31.244 30.300 0.074 0.000 1.241 84 R HN 0.739 nan 8.270 nan 0.000 0.463 85 T N -3.600 110.993 114.554 0.065 0.000 3.054 85 T HA 0.010 4.361 4.350 0.000 0.000 0.255 85 T C 0.738 175.467 174.700 0.048 0.000 1.035 85 T CA 0.438 62.573 62.100 0.058 0.000 0.941 85 T CB -0.075 68.817 68.868 0.040 0.000 1.026 85 T HN 0.689 nan 8.240 nan 0.000 0.533 86 D N 2.113 122.540 120.400 0.045 0.000 2.333 86 D HA 0.048 4.688 4.640 0.000 0.000 0.208 86 D C 0.697 177.020 176.300 0.037 0.000 0.984 86 D CA 0.294 54.315 54.000 0.034 0.000 0.873 86 D CB 0.132 40.948 40.800 0.028 0.000 0.935 86 D HN 0.736 nan 8.370 nan 0.000 0.521 87 K N -1.270 119.160 120.400 0.051 0.000 2.660 87 K HA 0.280 4.601 4.320 0.000 0.000 0.285 87 K C -1.920 174.726 176.600 0.076 0.000 0.997 87 K CA -0.870 55.449 56.287 0.054 0.000 0.861 87 K CB 0.895 33.416 32.500 0.036 0.000 1.469 87 K HN -0.107 nan 8.250 nan 0.000 0.395 88 H N 1.098 120.147 119.070 -0.036 0.000 2.562 88 H HA 0.318 4.874 4.556 0.000 0.000 0.314 88 H C -1.328 173.970 175.328 -0.050 0.000 1.079 88 H CA 0.147 56.136 56.048 -0.097 0.000 1.349 88 H CB 1.407 31.047 29.762 -0.202 0.000 1.432 88 H HN 0.567 nan 8.280 nan 0.000 0.479 89 Q N 4.211 123.757 119.800 -0.423 0.000 2.263 89 Q HA 0.278 4.618 4.340 0.000 0.000 0.266 89 Q C -0.824 175.076 176.000 -0.166 0.000 1.002 89 Q CA -0.898 54.779 55.803 -0.209 0.000 0.790 89 Q CB 1.381 30.087 28.738 -0.054 0.000 1.272 89 Q HN 0.863 nan 8.270 nan 0.000 0.435 90 T N -0.364 114.124 114.554 -0.110 0.000 2.824 90 T HA 0.543 4.893 4.350 0.000 0.000 0.277 90 T C 1.187 175.901 174.700 0.023 0.000 0.975 90 T CA 0.084 62.194 62.100 0.017 0.000 0.966 90 T CB 1.199 70.093 68.868 0.043 0.000 1.054 90 T HN 0.634 nan 8.240 nan 0.000 0.533 91 A N 0.047 122.888 122.820 0.035 0.000 1.933 91 A HA -0.069 4.251 4.320 0.000 0.000 0.218 91 A C 2.368 179.955 177.584 0.004 0.000 1.175 91 A CA 1.852 53.895 52.037 0.011 0.000 0.628 91 A CB -1.179 17.827 19.000 0.010 0.000 0.814 91 A HN 0.837 nan 8.150 nan 0.000 0.444 92 Q N 0.319 120.126 119.800 0.012 0.000 2.119 92 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 92 Q C 1.275 177.277 176.000 0.003 0.000 0.972 92 Q CA 1.937 57.745 55.803 0.007 0.000 0.847 92 Q CB -0.302 28.444 28.738 0.014 0.000 0.903 92 Q HN 0.614 nan 8.270 nan 0.000 0.433 93 D N -0.041 120.361 120.400 0.003 0.000 2.144 93 D HA -0.159 4.481 4.640 0.000 0.000 0.199 93 D C 1.547 177.844 176.300 -0.004 0.000 0.984 93 D CA 1.134 55.133 54.000 -0.001 0.000 0.834 93 D CB -0.119 40.677 40.800 -0.007 0.000 0.955 93 D HN 0.301 nan 8.370 nan 0.000 0.465 94 K N 0.489 120.885 120.400 -0.006 0.000 2.032 94 K HA -0.086 4.234 4.320 0.000 0.000 0.209 94 K C 2.221 178.814 176.600 -0.012 0.000 1.048 94 K CA 0.764 57.046 56.287 -0.009 0.000 0.927 94 K CB -0.215 32.279 32.500 -0.011 0.000 0.712 94 K HN 0.082 nan 8.250 nan 0.000 0.441 95 I N 0.714 121.276 120.570 -0.015 0.000 2.439 95 I HA -0.237 3.933 4.170 0.000 0.000 0.251 95 I C 1.026 177.137 176.117 -0.011 0.000 1.139 95 I CA 1.333 62.623 61.300 -0.018 0.000 1.438 95 I CB -0.025 37.962 38.000 -0.022 0.000 1.085 95 I HN 0.245 nan 8.210 nan 0.000 0.427 96 D N 0.313 120.708 120.400 -0.007 0.000 2.117 96 D HA -0.152 4.489 4.640 0.000 0.000 0.197 96 D C 2.324 178.622 176.300 -0.004 0.000 0.987 96 D CA 1.264 55.261 54.000 -0.004 0.000 0.829 96 D CB -0.198 40.601 40.800 -0.001 0.000 0.961 96 D HN 0.243 nan 8.370 nan 0.000 0.460 97 V N 0.678 120.590 119.914 -0.004 0.000 2.343 97 V HA -0.200 3.920 4.120 0.000 0.000 0.247 97 V C 2.670 178.761 176.094 -0.004 0.000 1.051 97 V CA 1.006 63.305 62.300 -0.003 0.000 1.036 97 V CB -0.501 31.321 31.823 -0.002 0.000 0.654 97 V HN 0.048 nan 8.190 nan 0.000 0.451 98 V N -0.158 119.752 119.914 -0.007 0.000 2.261 98 V HA -0.261 3.859 4.120 0.000 0.000 0.246 98 V C 2.362 178.451 176.094 -0.007 0.000 1.047 98 V CA 2.059 64.354 62.300 -0.008 0.000 1.015 98 V CB -0.578 31.238 31.823 -0.012 0.000 0.642 98 V HN 0.428 nan 8.190 nan 0.000 0.446 99 L N -0.070 121.149 121.223 -0.008 0.000 2.043 99 L HA -0.283 4.057 4.340 0.000 0.000 0.212 99 L C 2.611 179.479 176.870 -0.004 0.000 1.075 99 L CA 2.305 57.141 54.840 -0.006 0.000 0.752 99 L CB -0.707 41.348 42.059 -0.006 0.000 0.891 99 L HN 0.371 nan 8.230 nan 0.000 0.432 100 K N 0.784 121.182 120.400 -0.003 0.000 2.009 100 K HA -0.224 4.096 4.320 0.000 0.000 0.210 100 K C 2.140 178.738 176.600 -0.002 0.000 1.049 100 K CA 1.636 57.922 56.287 -0.002 0.000 0.929 100 K CB -0.012 32.487 32.500 -0.001 0.000 0.714 100 K HN 0.174 nan 8.250 nan 0.000 0.440 101 K N 0.391 120.790 120.400 -0.002 0.000 2.147 101 K HA -0.102 4.218 4.320 0.000 0.000 0.205 101 K C 2.088 178.687 176.600 -0.002 0.000 1.049 101 K CA 1.480 57.766 56.287 -0.002 0.000 0.936 101 K CB -0.130 32.369 32.500 -0.002 0.000 0.722 101 K HN 0.260 nan 8.250 nan 0.000 0.446 102 I N 1.060 121.628 120.570 -0.003 0.000 2.315 102 I HA -0.222 3.948 4.170 0.000 0.000 0.248 102 I C 2.002 178.118 176.117 -0.002 0.000 1.117 102 I CA 1.204 62.502 61.300 -0.003 0.000 1.404 102 I CB -0.249 37.749 38.000 -0.005 0.000 1.071 102 I HN 0.133 nan 8.210 nan 0.000 0.419 103 S N -0.472 115.227 115.700 -0.002 0.000 2.701 103 S HA 0.154 4.624 4.470 0.000 0.000 0.220 103 S C 0.520 175.119 174.600 -0.001 0.000 0.954 103 S CA -0.276 57.923 58.200 -0.002 0.000 0.936 103 S CB -0.143 63.056 63.200 -0.002 0.000 0.777 103 S HN 0.433 nan 8.310 nan 0.000 0.518 104 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 104 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 104 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 104 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481