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 3lmo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSTFDRVATI IAETCDIPRE TITPESHAID DLGIDSLDFL DIAFAIDKAF DATA SEQUENCE GIKLPLEKWT QEVNDGKATT EQYFVLKNLA ARIDELVAAK GALE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.739 174.700 0.065 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 S N 1.726 117.478 115.700 0.086 0.000 2.573 3 S HA 0.195 4.664 4.470 -0.001 0.000 0.277 3 S C 1.477 176.165 174.600 0.146 0.000 1.346 3 S CA 0.146 58.417 58.200 0.119 0.000 1.034 3 S CB 0.656 63.948 63.200 0.154 0.000 0.879 3 S HN 0.678 nan 8.310 nan 0.000 0.528 4 T N 1.650 116.305 114.554 0.168 0.000 2.746 4 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 4 T C 1.198 176.009 174.700 0.186 0.000 1.039 4 T CA 1.824 64.046 62.100 0.203 0.000 1.142 4 T CB -0.663 68.270 68.868 0.109 0.000 0.866 4 T HN 0.675 nan 8.240 nan 0.000 0.444 5 F N 2.435 122.428 119.950 0.072 0.000 2.095 5 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 5 F C 1.945 177.795 175.800 0.082 0.000 1.104 5 F CA 1.446 59.485 58.000 0.064 0.000 1.232 5 F CB -0.302 38.722 39.000 0.040 0.000 0.987 5 F HN 0.020 nan 8.300 nan 0.000 0.475 6 D N 0.305 120.621 120.400 -0.141 0.000 2.123 6 D HA -0.178 4.461 4.640 -0.001 0.000 0.196 6 D C 2.331 178.514 176.300 -0.195 0.000 0.992 6 D CA 1.204 55.068 54.000 -0.226 0.000 0.833 6 D CB -0.337 40.465 40.800 0.003 0.000 0.954 6 D HN 0.238 nan 8.370 nan 0.000 0.455 7 R N 0.129 120.598 120.500 -0.052 0.000 2.081 7 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 7 R C 2.352 178.652 176.300 -0.000 0.000 1.131 7 R CA 0.555 56.653 56.100 -0.004 0.000 0.960 7 R CB -0.459 29.908 30.300 0.112 0.000 0.856 7 R HN 0.032 nan 8.270 nan 0.000 0.436 8 V N 0.405 120.325 119.914 0.011 0.000 2.295 8 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 8 V C 2.275 178.284 176.094 -0.141 0.000 1.049 8 V CA 1.956 64.253 62.300 -0.005 0.000 1.024 8 V CB -0.787 31.030 31.823 -0.010 0.000 0.648 8 V HN 0.487 nan 8.190 nan 0.000 0.447 9 A N -0.255 122.335 122.820 -0.384 0.000 1.908 9 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 9 A C 2.402 179.897 177.584 -0.148 0.000 1.181 9 A CA 2.649 54.490 52.037 -0.326 0.000 0.627 9 A CB -1.052 17.625 19.000 -0.537 0.000 0.818 9 A HN 0.509 nan 8.150 nan 0.000 0.445 10 T N 0.316 114.788 114.554 -0.136 0.000 2.708 10 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 10 T C 1.807 176.474 174.700 -0.055 0.000 1.037 10 T CA 1.551 63.603 62.100 -0.079 0.000 1.146 10 T CB -0.431 68.391 68.868 -0.077 0.000 0.865 10 T HN 0.428 nan 8.240 nan 0.000 0.435 11 I N 0.558 121.098 120.570 -0.050 0.000 2.127 11 I HA -0.168 4.002 4.170 -0.001 0.000 0.241 11 I C 2.304 178.414 176.117 -0.012 0.000 1.075 11 I CA 1.413 62.694 61.300 -0.032 0.000 1.334 11 I CB -0.393 37.604 38.000 -0.005 0.000 1.040 11 I HN 0.224 nan 8.210 nan 0.000 0.405 12 I N 0.661 121.231 120.570 -0.002 0.000 2.163 12 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 12 I C 2.844 178.973 176.117 0.020 0.000 1.085 12 I CA 1.425 62.740 61.300 0.024 0.000 1.347 12 I CB -0.581 37.446 38.000 0.045 0.000 1.044 12 I HN 0.211 nan 8.210 nan 0.000 0.408 13 A N 1.513 124.336 122.820 0.005 0.000 1.892 13 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 13 A C 2.099 179.688 177.584 0.007 0.000 1.188 13 A CA 2.455 54.497 52.037 0.008 0.000 0.631 13 A CB -0.703 18.294 19.000 -0.004 0.000 0.822 13 A HN 0.643 nan 8.150 nan 0.000 0.447 14 E N -1.315 118.883 120.200 -0.003 0.000 2.230 14 E HA -0.018 4.332 4.350 -0.001 0.000 0.192 14 E C 1.553 178.156 176.600 0.004 0.000 0.987 14 E CA 1.494 57.892 56.400 -0.004 0.000 0.841 14 E CB -0.987 28.703 29.700 -0.017 0.000 0.783 14 E HN 0.355 nan 8.360 nan 0.000 0.481 15 T N -0.496 114.064 114.554 0.009 0.000 2.896 15 T HA -0.030 4.319 4.350 -0.001 0.000 0.263 15 T C 1.186 175.905 174.700 0.033 0.000 1.050 15 T CA 1.290 63.402 62.100 0.021 0.000 1.140 15 T CB -0.194 68.688 68.868 0.022 0.000 0.877 15 T HN 0.345 nan 8.240 nan 0.000 0.457 16 C N 1.509 120.830 119.300 0.036 0.000 2.994 16 C HA 0.312 4.771 4.460 -0.001 0.000 0.284 16 C C 0.030 175.041 174.990 0.036 0.000 1.404 16 C CA -1.174 57.870 59.018 0.043 0.000 1.775 16 C CB -0.933 26.842 27.740 0.058 0.000 2.458 16 C HN 0.463 nan 8.230 nan 0.000 0.593 17 D N 1.723 122.139 120.400 0.027 0.000 2.697 17 D HA -0.155 4.484 4.640 -0.001 0.000 0.235 17 D C -0.318 175.998 176.300 0.026 0.000 1.167 17 D CA 0.968 54.982 54.000 0.023 0.000 0.656 17 D CB -0.767 40.046 40.800 0.021 0.000 1.025 17 D HN 0.529 nan 8.370 nan 0.000 0.419 18 I N 0.976 121.564 120.570 0.029 0.000 2.377 18 I HA 0.265 4.434 4.170 -0.001 0.000 0.293 18 I C -1.778 174.356 176.117 0.029 0.000 0.987 18 I CA -2.095 59.225 61.300 0.034 0.000 1.185 18 I CB 1.816 39.844 38.000 0.047 0.000 1.341 18 I HN -0.198 nan 8.210 nan 0.000 0.455 19 P HA -0.024 nan 4.420 nan 0.000 0.261 19 P C 0.244 177.564 177.300 0.032 0.000 1.203 19 P CA -0.084 63.032 63.100 0.027 0.000 0.767 19 P CB 0.798 32.515 31.700 0.028 0.000 0.785 20 R N 5.650 126.164 120.500 0.024 0.000 2.103 20 R HA -0.215 4.124 4.340 -0.001 0.000 0.242 20 R C 2.063 178.389 176.300 0.044 0.000 1.142 20 R CA 2.222 58.336 56.100 0.024 0.000 0.960 20 R CB -0.904 29.402 30.300 0.010 0.000 0.858 20 R HN 0.530 nan 8.270 nan 0.000 0.439 21 E N -0.262 119.964 120.200 0.043 0.000 2.267 21 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 21 E C 1.046 177.684 176.600 0.063 0.000 0.998 21 E CA 1.762 58.193 56.400 0.052 0.000 0.830 21 E CB -0.540 29.183 29.700 0.039 0.000 0.751 21 E HN 0.567 nan 8.360 nan 0.000 0.491 22 T N -1.062 113.529 114.554 0.062 0.000 3.107 22 T HA 0.259 4.608 4.350 -0.001 0.000 0.249 22 T C 1.062 175.819 174.700 0.095 0.000 1.096 22 T CA -0.325 61.816 62.100 0.068 0.000 1.012 22 T CB -0.353 68.548 68.868 0.055 0.000 0.977 22 T HN 0.067 nan 8.240 nan 0.000 0.527 23 I N 3.411 124.051 120.570 0.117 0.000 2.315 23 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 23 I C 0.543 176.838 176.117 0.296 0.000 1.006 23 I CA -0.692 60.712 61.300 0.173 0.000 1.265 23 I CB 1.336 39.410 38.000 0.122 0.000 1.387 23 I HN 0.240 nan 8.210 nan 0.000 0.475 24 T N 2.394 117.131 114.554 0.305 0.000 2.926 24 T HA 0.459 4.808 4.350 -0.001 0.000 0.289 24 T C -2.319 172.467 174.700 0.143 0.000 1.054 24 T CA -2.082 60.173 62.100 0.258 0.000 1.015 24 T CB 2.086 71.007 68.868 0.087 0.000 1.167 24 T HN 0.158 nan 8.240 nan 0.000 0.526 25 P HA 0.042 nan 4.420 nan 0.000 0.222 25 P C 0.700 177.906 177.300 -0.156 0.000 1.147 25 P CA 0.840 63.538 63.100 -0.669 0.000 0.790 25 P CB 0.042 31.266 31.700 -0.793 0.000 0.780 26 E N -1.323 118.847 120.200 -0.050 0.000 2.478 26 E HA 0.071 4.421 4.350 -0.001 0.000 0.194 26 E C 0.602 177.316 176.600 0.190 0.000 1.045 26 E CA 0.137 56.565 56.400 0.047 0.000 0.868 26 E CB -0.369 29.351 29.700 0.033 0.000 0.885 26 E HN 0.136 nan 8.360 nan 0.000 0.505 27 S N 0.305 116.129 115.700 0.206 0.000 2.596 27 S HA 0.133 4.603 4.470 -0.001 0.000 0.260 27 S C 0.010 174.859 174.600 0.415 0.000 1.336 27 S CA -0.225 58.144 58.200 0.282 0.000 0.993 27 S CB 0.280 63.622 63.200 0.236 0.000 0.923 27 S HN 0.263 nan 8.310 nan 0.000 0.567 28 H N -0.562 118.587 119.070 0.130 0.000 2.524 28 H HA 0.408 4.964 4.556 -0.001 0.000 0.353 28 H C 0.478 175.930 175.328 0.207 0.000 1.136 28 H CA -0.737 55.409 56.048 0.163 0.000 1.193 28 H CB 1.483 31.311 29.762 0.109 0.000 1.558 28 H HN 0.701 nan 8.280 nan 0.000 0.515 29 A N 3.255 126.314 122.820 0.398 0.000 2.235 29 A HA 0.077 4.397 4.320 -0.001 0.000 0.208 29 A C 0.409 178.266 177.584 0.457 0.000 1.172 29 A CA 0.756 53.059 52.037 0.444 0.000 0.786 29 A CB -0.144 19.184 19.000 0.547 0.000 0.804 29 A HN 0.436 nan 8.150 nan 0.000 0.479 30 I N -1.212 119.537 120.570 0.299 0.000 2.769 30 I HA 0.349 4.518 4.170 -0.001 0.000 0.298 30 I C -1.260 174.872 176.117 0.026 0.000 1.128 30 I CA -0.355 60.971 61.300 0.044 0.000 1.031 30 I CB 1.887 39.638 38.000 -0.414 0.000 1.235 30 I HN 0.270 nan 8.210 nan 0.000 0.423 31 D N 3.062 123.448 120.400 -0.024 0.000 2.686 31 D HA -0.191 4.449 4.640 -0.001 0.000 0.235 31 D C -1.061 175.226 176.300 -0.021 0.000 1.160 31 D CA 1.361 55.340 54.000 -0.035 0.000 0.645 31 D CB -0.640 40.112 40.800 -0.079 0.000 1.039 31 D HN 0.622 nan 8.370 nan 0.000 0.423 32 D N -1.552 118.865 120.400 0.028 0.000 2.742 32 D HA 0.329 4.968 4.640 -0.001 0.000 0.262 32 D C -0.012 176.327 176.300 0.065 0.000 1.240 32 D CA -0.720 53.296 54.000 0.026 0.000 0.752 32 D CB 0.495 41.312 40.800 0.028 0.000 1.290 32 D HN 0.017 nan 8.370 nan 0.000 0.420 33 L N 1.403 122.659 121.223 0.055 0.000 4.367 33 L HA -0.227 4.113 4.340 -0.001 0.000 0.424 33 L C 1.311 178.216 176.870 0.059 0.000 1.152 33 L CA 0.721 55.600 54.840 0.065 0.000 0.974 33 L CB -1.815 40.301 42.059 0.094 0.000 2.012 33 L HN 0.907 nan 8.230 nan 0.000 0.922 34 G N -0.332 108.496 108.800 0.046 0.000 2.155 34 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 34 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 34 G C 0.173 175.108 174.900 0.057 0.000 0.983 34 G CA 0.292 45.417 45.100 0.042 0.000 0.676 34 G HN 0.453 nan 8.290 nan 0.000 0.528 35 I N 2.394 123.011 120.570 0.078 0.000 2.421 35 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 35 I C 0.723 176.899 176.117 0.098 0.000 1.089 35 I CA -0.412 60.953 61.300 0.108 0.000 1.354 35 I CB 0.373 38.469 38.000 0.160 0.000 1.413 35 I HN 0.338 nan 8.210 nan 0.000 0.513 36 D N 3.745 124.202 120.400 0.094 0.000 0.000 36 D HA 0.218 4.858 4.640 -0.001 0.000 0.000 36 D C 0.906 177.278 176.300 0.120 0.000 0.000 36 D CA -0.757 53.289 54.000 0.078 0.000 0.000 36 D CB 0.598 41.433 40.800 0.057 0.000 0.000 36 D HN 0.286 nan 8.370 nan 0.000 0.000 37 S N -0.973 114.784 115.700 0.096 0.000 2.359 37 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 37 S C 1.942 176.651 174.600 0.181 0.000 1.035 37 S CA 0.916 59.198 58.200 0.136 0.000 1.018 37 S CB -0.537 62.711 63.200 0.081 0.000 0.876 37 S HN 0.435 nan 8.310 nan 0.000 0.448 38 L N 1.377 122.670 121.223 0.117 0.000 2.083 38 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 38 L C 2.210 179.144 176.870 0.108 0.000 1.083 38 L CA 1.096 55.993 54.840 0.095 0.000 0.752 38 L CB -0.687 41.407 42.059 0.058 0.000 0.899 38 L HN 0.227 nan 8.230 nan 0.000 0.433 39 D N -0.135 120.339 120.400 0.123 0.000 2.097 39 D HA -0.240 4.399 4.640 -0.001 0.000 0.195 39 D C 1.939 178.331 176.300 0.154 0.000 0.989 39 D CA 1.362 55.435 54.000 0.122 0.000 0.827 39 D CB -0.272 40.603 40.800 0.124 0.000 0.966 39 D HN 0.266 nan 8.370 nan 0.000 0.456 40 F N 1.510 121.519 119.950 0.098 0.000 2.126 40 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 40 F C 2.148 178.026 175.800 0.130 0.000 1.096 40 F CA 1.105 59.185 58.000 0.133 0.000 1.255 40 F CB -0.193 38.904 39.000 0.162 0.000 0.997 40 F HN -0.123 nan 8.300 nan 0.000 0.479 41 L N -0.033 121.199 121.223 0.014 0.000 2.131 41 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 41 L C 2.029 178.847 176.870 -0.087 0.000 1.092 41 L CA 1.200 55.984 54.840 -0.093 0.000 0.759 41 L CB -0.810 41.278 42.059 0.049 0.000 0.903 41 L HN 0.133 nan 8.230 nan 0.000 0.435 42 D N 0.253 120.646 120.400 -0.012 0.000 2.144 42 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 42 D C 2.293 178.616 176.300 0.038 0.000 0.978 42 D CA 1.161 55.200 54.000 0.066 0.000 0.833 42 D CB 0.099 40.942 40.800 0.071 0.000 0.961 42 D HN 0.336 nan 8.370 nan 0.000 0.470 43 I N 1.277 121.808 120.570 -0.065 0.000 2.202 43 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 43 I C 2.546 178.576 176.117 -0.144 0.000 1.091 43 I CA 0.903 62.154 61.300 -0.082 0.000 1.368 43 I CB -0.200 37.765 38.000 -0.059 0.000 1.058 43 I HN -0.097 nan 8.210 nan 0.000 0.410 44 A N 0.618 123.232 122.820 -0.342 0.000 1.933 44 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 44 A C 2.308 179.856 177.584 -0.060 0.000 1.175 44 A CA 1.477 53.345 52.037 -0.282 0.000 0.628 44 A CB -1.043 17.678 19.000 -0.465 0.000 0.814 44 A HN 0.494 nan 8.150 nan 0.000 0.444 45 F N 0.682 120.534 119.950 -0.164 0.000 2.075 45 F HA -0.093 4.433 4.527 -0.002 0.000 0.297 45 F C 2.597 178.362 175.800 -0.059 0.000 1.113 45 F CA 1.383 59.325 58.000 -0.095 0.000 1.218 45 F CB -0.185 38.768 39.000 -0.079 0.000 0.984 45 F HN 0.280 nan 8.300 nan 0.000 0.472 46 A N 0.907 123.623 122.820 -0.174 0.000 1.908 46 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 46 A C 2.174 179.668 177.584 -0.149 0.000 1.181 46 A CA 1.993 53.880 52.037 -0.250 0.000 0.627 46 A CB -1.248 17.688 19.000 -0.106 0.000 0.818 46 A HN 0.563 nan 8.150 nan 0.000 0.445 47 I N -0.153 120.397 120.570 -0.032 0.000 2.226 47 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 47 I C 1.958 178.155 176.117 0.134 0.000 1.100 47 I CA 1.460 62.836 61.300 0.128 0.000 1.374 47 I CB -0.533 37.528 38.000 0.101 0.000 1.057 47 I HN 0.292 nan 8.210 nan 0.000 0.413 48 D N 1.173 121.572 120.400 -0.001 0.000 2.106 48 D HA -0.186 4.453 4.640 -0.001 0.000 0.191 48 D C 2.154 178.428 176.300 -0.043 0.000 0.997 48 D CA 1.305 55.298 54.000 -0.012 0.000 0.834 48 D CB -0.287 40.497 40.800 -0.027 0.000 0.956 48 D HN 0.207 nan 8.370 nan 0.000 0.448 49 K N 0.851 121.144 120.400 -0.179 0.000 2.057 49 K HA 0.026 4.345 4.320 -0.001 0.000 0.206 49 K C 2.116 178.620 176.600 -0.159 0.000 1.050 49 K CA 0.854 57.019 56.287 -0.204 0.000 0.935 49 K CB -0.616 31.660 32.500 -0.372 0.000 0.715 49 K HN 0.089 nan 8.250 nan 0.000 0.439 50 A N 0.370 123.087 122.820 -0.171 0.000 1.902 50 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 50 A C 1.713 179.067 177.584 -0.383 0.000 1.181 50 A CA 1.367 53.232 52.037 -0.287 0.000 0.623 50 A CB -0.549 18.246 19.000 -0.341 0.000 0.818 50 A HN 0.253 nan 8.150 nan 0.000 0.443 51 F N -1.020 118.888 119.950 -0.071 0.000 2.695 51 F HA 0.377 4.904 4.527 -0.001 0.000 0.303 51 F C 1.664 177.439 175.800 -0.042 0.000 1.091 51 F CA 0.384 58.356 58.000 -0.045 0.000 1.300 51 F CB 0.155 39.138 39.000 -0.027 0.000 1.071 51 F HN 0.326 nan 8.300 nan 0.000 0.578 52 G N 2.328 111.173 108.800 0.075 0.000 2.246 52 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.273 52 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.273 52 G C 0.090 175.021 174.900 0.051 0.000 1.055 52 G CA 0.688 45.810 45.100 0.036 0.000 0.851 52 G HN 0.530 nan 8.290 nan 0.000 0.500 53 I N -4.567 116.039 120.570 0.059 0.000 3.516 53 I HA 1.031 5.200 4.170 -0.001 0.000 0.307 53 I C -0.714 175.398 176.117 -0.008 0.000 1.157 53 I CA -1.988 59.329 61.300 0.027 0.000 0.983 53 I CB 2.269 40.288 38.000 0.032 0.000 1.351 53 I HN -0.003 nan 8.210 nan 0.000 0.484 54 K N 1.869 122.241 120.400 -0.046 0.000 2.578 54 K HA 0.536 4.856 4.320 -0.001 0.000 0.250 54 K C -1.721 174.768 176.600 -0.185 0.000 0.955 54 K CA -0.386 55.848 56.287 -0.089 0.000 0.825 54 K CB 1.330 33.784 32.500 -0.078 0.000 1.151 54 K HN 0.721 nan 8.250 nan 0.000 0.432 55 L N 6.688 127.760 121.223 -0.252 0.000 2.456 55 L HA 0.271 4.610 4.340 -0.001 0.000 0.277 55 L C -1.580 174.875 176.870 -0.691 0.000 1.124 55 L CA -1.502 53.019 54.840 -0.532 0.000 0.880 55 L CB 0.384 42.154 42.059 -0.483 0.000 1.192 55 L HN 0.522 nan 8.230 nan 0.000 0.463 56 P HA 0.067 nan 4.420 nan 0.000 0.249 56 P C 0.953 177.719 177.300 -0.890 0.000 1.737 56 P CA -0.134 62.554 63.100 -0.687 0.000 1.128 56 P CB 0.338 31.744 31.700 -0.491 0.000 1.942 57 L N 1.009 121.863 121.223 -0.614 0.000 2.042 57 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 57 L C 2.640 179.417 176.870 -0.155 0.000 1.076 57 L CA 1.827 56.461 54.840 -0.343 0.000 0.749 57 L CB -0.813 41.192 42.059 -0.090 0.000 0.893 57 L HN 0.275 nan 8.230 nan 0.000 0.432 58 E N 0.895 121.017 120.200 -0.131 0.000 2.051 58 E HA -0.291 4.059 4.350 -0.001 0.000 0.192 58 E C 2.282 178.864 176.600 -0.029 0.000 0.991 58 E CA 1.478 57.847 56.400 -0.051 0.000 0.799 58 E CB 0.014 29.686 29.700 -0.047 0.000 0.748 58 E HN 0.319 nan 8.360 nan 0.000 0.449 59 K N -0.307 120.047 120.400 -0.077 0.000 2.057 59 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 59 K C 1.869 178.544 176.600 0.124 0.000 1.049 59 K CA 1.540 57.830 56.287 0.004 0.000 0.931 59 K CB -0.186 32.301 32.500 -0.022 0.000 0.714 59 K HN 0.231 nan 8.250 nan 0.000 0.440 60 W N 1.346 122.520 121.300 -0.210 0.000 2.355 60 W HA -0.071 4.589 4.660 -0.001 0.000 0.309 60 W C 2.311 178.743 176.519 -0.145 0.000 1.206 60 W CA 1.243 58.335 57.345 -0.421 0.000 1.284 60 W CB -1.274 27.572 29.460 -1.024 0.000 1.145 60 W HN 0.112 nan 8.180 nan 0.000 0.502 61 T N 0.125 114.771 114.554 0.153 0.000 2.759 61 T HA -0.302 4.047 4.350 -0.001 0.000 0.269 61 T C 1.735 176.511 174.700 0.128 0.000 1.042 61 T CA 2.001 64.188 62.100 0.145 0.000 1.140 61 T CB -0.345 68.586 68.868 0.105 0.000 0.864 61 T HN 0.245 nan 8.240 nan 0.000 0.455 62 Q N 0.564 120.430 119.800 0.109 0.000 2.124 62 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 62 Q C 2.174 178.241 176.000 0.111 0.000 0.977 62 Q CA 1.372 57.231 55.803 0.093 0.000 0.850 62 Q CB 0.006 28.788 28.738 0.074 0.000 0.901 62 Q HN 0.607 nan 8.270 nan 0.000 0.429 63 E N -0.566 119.728 120.200 0.156 0.000 2.072 63 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 63 E C 2.033 178.725 176.600 0.153 0.000 0.985 63 E CA 1.295 57.793 56.400 0.164 0.000 0.801 63 E CB 0.132 29.974 29.700 0.237 0.000 0.750 63 E HN 0.209 nan 8.360 nan 0.000 0.452 64 V N 1.763 121.797 119.914 0.201 0.000 2.594 64 V HA -0.228 3.891 4.120 -0.001 0.000 0.253 64 V C 1.493 177.649 176.094 0.104 0.000 1.069 64 V CA 1.772 64.170 62.300 0.165 0.000 1.082 64 V CB -0.532 31.423 31.823 0.219 0.000 0.680 64 V HN 0.223 nan 8.190 nan 0.000 0.469 65 N N -0.131 118.627 118.700 0.096 0.000 2.290 65 N HA -0.070 4.669 4.740 -0.001 0.000 0.179 65 N C 1.160 176.702 175.510 0.054 0.000 1.016 65 N CA 0.800 53.891 53.050 0.067 0.000 0.871 65 N CB -0.048 38.476 38.487 0.062 0.000 0.987 65 N HN 0.348 nan 8.380 nan 0.000 0.431 66 D N -0.500 119.935 120.400 0.059 0.000 2.336 66 D HA 0.152 4.792 4.640 -0.001 0.000 0.229 66 D C 0.937 177.260 176.300 0.039 0.000 1.061 66 D CA 0.282 54.310 54.000 0.046 0.000 0.875 66 D CB -0.298 40.532 40.800 0.050 0.000 0.904 66 D HN 0.292 nan 8.370 nan 0.000 0.525 67 G N 1.233 110.057 108.800 0.041 0.000 2.168 67 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.257 67 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.257 67 G C 1.094 176.006 174.900 0.020 0.000 0.997 67 G CA 0.395 45.511 45.100 0.027 0.000 0.708 67 G HN 0.380 nan 8.290 nan 0.000 0.520 68 K N -0.299 120.122 120.400 0.034 0.000 2.404 68 K HA 0.548 4.868 4.320 -0.001 0.000 0.194 68 K C 0.951 177.553 176.600 0.003 0.000 1.023 68 K CA 0.840 57.142 56.287 0.025 0.000 1.094 68 K CB 0.439 32.968 32.500 0.047 0.000 0.841 68 K HN 0.844 nan 8.250 nan 0.000 0.523 69 A N 0.499 123.319 122.820 0.000 0.000 2.601 69 A HA 0.433 4.752 4.320 -0.001 0.000 0.291 69 A C -0.683 176.859 177.584 -0.070 0.000 1.075 69 A CA -0.815 51.171 52.037 -0.085 0.000 0.671 69 A CB 1.127 20.059 19.000 -0.113 0.000 1.277 69 A HN 0.075 nan 8.150 nan 0.000 0.417 70 T N -2.243 112.212 114.554 -0.166 0.000 2.950 70 T HA 0.558 4.907 4.350 -0.001 0.000 0.288 70 T C 1.232 175.875 174.700 -0.094 0.000 1.035 70 T CA 0.352 62.398 62.100 -0.091 0.000 1.028 70 T CB 1.111 69.922 68.868 -0.094 0.000 1.109 70 T HN 1.567 nan 8.240 nan 0.000 0.514 71 T N -1.053 113.532 114.554 0.053 0.000 2.867 71 T HA -0.093 4.256 4.350 -0.001 0.000 0.268 71 T C 1.459 176.244 174.700 0.141 0.000 1.057 71 T CA 1.252 63.492 62.100 0.232 0.000 1.136 71 T CB -0.674 68.323 68.868 0.214 0.000 0.874 71 T HN 0.674 nan 8.240 nan 0.000 0.466 72 E N 1.982 122.171 120.200 -0.019 0.000 2.160 72 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 72 E C 2.369 178.840 176.600 -0.216 0.000 0.991 72 E CA 1.590 57.926 56.400 -0.107 0.000 0.810 72 E CB -0.422 29.217 29.700 -0.101 0.000 0.742 72 E HN 0.918 nan 8.360 nan 0.000 0.466 73 Q N -1.004 118.574 119.800 -0.370 0.000 2.488 73 Q HA -0.115 4.224 4.340 -0.001 0.000 0.211 73 Q C 0.796 176.377 176.000 -0.697 0.000 0.967 73 Q CA 0.979 56.458 55.803 -0.540 0.000 0.926 73 Q CB 0.022 28.373 28.738 -0.645 0.000 0.992 73 Q HN 0.357 nan 8.270 nan 0.000 0.506 74 Y N -1.344 118.679 120.300 -0.463 0.000 2.609 74 Y HA 0.235 4.785 4.550 -0.001 0.000 0.281 74 Y C 1.175 176.702 175.900 -0.622 0.000 1.132 74 Y CA -0.412 57.198 58.100 -0.817 0.000 1.264 74 Y CB 0.211 37.982 38.460 -1.148 0.000 1.325 74 Y HN 0.019 nan 8.280 nan 0.000 0.514 75 F N -1.080 118.866 119.950 -0.007 0.000 2.714 75 F HA 0.202 4.728 4.527 -0.001 0.000 0.294 75 F C 0.642 176.360 175.800 -0.137 0.000 1.120 75 F CA -0.287 57.712 58.000 -0.002 0.000 1.398 75 F CB -0.079 38.916 39.000 -0.009 0.000 1.120 75 F HN -0.379 nan 8.300 nan 0.000 0.589 76 V N 2.896 122.728 119.914 -0.137 0.000 2.470 76 V HA -0.035 4.084 4.120 -0.001 0.000 0.276 76 V C 1.507 177.582 176.094 -0.033 0.000 1.040 76 V CA -0.227 61.928 62.300 -0.243 0.000 1.008 76 V CB 0.855 32.517 31.823 -0.268 0.000 0.990 76 V HN 0.311 nan 8.190 nan 0.000 0.477 77 L N 3.757 125.031 121.223 0.085 0.000 2.051 77 L HA -0.249 4.090 4.340 -0.001 0.000 0.214 77 L C 2.473 179.448 176.870 0.175 0.000 1.076 77 L CA 1.983 56.945 54.840 0.204 0.000 0.758 77 L CB -0.516 41.782 42.059 0.399 0.000 0.890 77 L HN 0.725 nan 8.230 nan 0.000 0.433 78 K N 0.111 120.534 120.400 0.037 0.000 2.097 78 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 78 K C 1.842 178.427 176.600 -0.025 0.000 1.049 78 K CA 1.577 57.842 56.287 -0.036 0.000 0.933 78 K CB 0.063 32.482 32.500 -0.135 0.000 0.717 78 K HN 0.333 nan 8.250 nan 0.000 0.442 79 N N 0.923 119.587 118.700 -0.061 0.000 2.250 79 N HA -0.127 4.612 4.740 -0.001 0.000 0.181 79 N C 1.665 177.117 175.510 -0.097 0.000 1.017 79 N CA 0.600 53.586 53.050 -0.107 0.000 0.866 79 N CB -0.285 38.098 38.487 -0.173 0.000 0.985 79 N HN 0.136 nan 8.380 nan 0.000 0.429 80 L N 1.491 122.683 121.223 -0.052 0.000 2.079 80 L HA -0.031 4.308 4.340 -0.001 0.000 0.210 80 L C 2.041 178.905 176.870 -0.010 0.000 1.081 80 L CA 1.453 56.280 54.840 -0.021 0.000 0.752 80 L CB -0.977 41.117 42.059 0.058 0.000 0.896 80 L HN 0.121 nan 8.230 nan 0.000 0.433 81 A N -0.509 122.323 122.820 0.021 0.000 1.933 81 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 81 A C 2.447 180.009 177.584 -0.037 0.000 1.175 81 A CA 1.803 53.841 52.037 0.002 0.000 0.628 81 A CB -1.114 17.953 19.000 0.112 0.000 0.814 81 A HN 0.588 nan 8.150 nan 0.000 0.444 82 A N -0.609 122.191 122.820 -0.033 0.000 1.969 82 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 82 A C 2.192 179.752 177.584 -0.040 0.000 1.169 82 A CA 1.243 53.255 52.037 -0.042 0.000 0.635 82 A CB -0.368 18.596 19.000 -0.059 0.000 0.810 82 A HN 0.399 nan 8.150 nan 0.000 0.445 83 R N -0.227 120.249 120.500 -0.040 0.000 2.075 83 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 83 R C 1.960 178.291 176.300 0.053 0.000 1.126 83 R CA 1.265 57.383 56.100 0.030 0.000 0.963 83 R CB -0.838 29.495 30.300 0.055 0.000 0.858 83 R HN 0.633 nan 8.270 nan 0.000 0.435 84 I N 1.226 121.771 120.570 -0.041 0.000 2.179 84 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 84 I C 1.643 177.673 176.117 -0.145 0.000 1.088 84 I CA 1.342 62.533 61.300 -0.181 0.000 1.357 84 I CB -0.352 37.345 38.000 -0.506 0.000 1.051 84 I HN 0.027 nan 8.210 nan 0.000 0.409 85 D N 0.794 121.133 120.400 -0.101 0.000 2.149 85 D HA -0.187 4.453 4.640 -0.001 0.000 0.198 85 D C 2.090 178.385 176.300 -0.008 0.000 0.990 85 D CA 1.236 55.212 54.000 -0.041 0.000 0.839 85 D CB -0.176 40.613 40.800 -0.017 0.000 0.948 85 D HN 0.444 nan 8.370 nan 0.000 0.460 86 E N 0.063 120.265 120.200 0.003 0.000 2.072 86 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 86 E C 2.358 178.980 176.600 0.036 0.000 0.985 86 E CA 0.380 56.796 56.400 0.026 0.000 0.801 86 E CB -0.043 29.682 29.700 0.042 0.000 0.750 86 E HN 0.244 nan 8.360 nan 0.000 0.452 87 L N 0.528 121.775 121.223 0.040 0.000 2.093 87 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 87 L C 2.409 179.295 176.870 0.025 0.000 1.085 87 L CA 0.554 55.416 54.840 0.036 0.000 0.755 87 L CB -0.257 41.821 42.059 0.032 0.000 0.904 87 L HN 0.055 nan 8.230 nan 0.000 0.435 88 V N 0.001 119.927 119.914 0.019 0.000 2.307 88 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 88 V C 2.768 178.885 176.094 0.038 0.000 1.045 88 V CA 1.771 64.097 62.300 0.043 0.000 1.024 88 V CB -0.848 31.013 31.823 0.062 0.000 0.651 88 V HN 0.476 nan 8.190 nan 0.000 0.449 89 A N 0.079 122.917 122.820 0.030 0.000 1.908 89 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 89 A C 2.420 180.019 177.584 0.025 0.000 1.181 89 A CA 2.426 54.479 52.037 0.027 0.000 0.627 89 A CB -0.853 18.161 19.000 0.023 0.000 0.818 89 A HN 0.587 nan 8.150 nan 0.000 0.445 90 A N -0.292 122.543 122.820 0.026 0.000 1.873 90 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 90 A C 2.080 179.676 177.584 0.020 0.000 1.186 90 A CA 2.357 54.408 52.037 0.023 0.000 0.616 90 A CB -0.421 18.595 19.000 0.026 0.000 0.823 90 A HN 0.458 nan 8.150 nan 0.000 0.442 91 K N 0.169 120.583 120.400 0.023 0.000 2.097 91 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 91 K C 1.854 178.467 176.600 0.021 0.000 1.049 91 K CA 1.773 58.073 56.287 0.021 0.000 0.933 91 K CB -1.002 31.514 32.500 0.026 0.000 0.717 91 K HN 0.302 nan 8.250 nan 0.000 0.442 92 G N 0.055 108.870 108.800 0.025 0.000 2.421 92 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 92 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 92 G C 1.660 176.570 174.900 0.017 0.000 1.171 92 G CA 1.079 46.192 45.100 0.023 0.000 0.775 92 G HN 0.449 nan 8.290 nan 0.000 0.543 93 A N 0.448 123.278 122.820 0.016 0.000 1.908 93 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 93 A C 2.378 179.968 177.584 0.011 0.000 1.181 93 A CA 1.760 53.805 52.037 0.013 0.000 0.627 93 A CB -0.517 18.491 19.000 0.013 0.000 0.818 93 A HN 0.452 nan 8.150 nan 0.000 0.445 94 L N 0.141 121.371 121.223 0.011 0.000 2.079 94 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 94 L C 1.191 178.066 176.870 0.008 0.000 1.081 94 L CA 1.457 56.302 54.840 0.009 0.000 0.752 94 L CB -0.451 41.613 42.059 0.009 0.000 0.896 94 L HN 0.499 nan 8.230 nan 0.000 0.433 95 E N 0.000 120.205 120.200 0.009 0.000 2.725 95 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 95 E CA 0.000 56.404 56.400 0.007 0.000 0.976 95 E CB 0.000 29.705 29.700 0.009 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440