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 3oge_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.599 176.600 -0.001 0.000 0.000 19 K CA 0.000 56.288 56.287 0.002 0.000 0.000 19 K CB 0.000 32.501 32.500 0.001 0.000 0.000 20 A N 1.728 124.548 122.820 0.000 0.000 2.333 20 A HA 0.323 4.643 4.320 -0.000 0.000 0.298 20 A C -1.574 176.009 177.584 -0.001 0.000 1.239 20 A CA -0.772 51.262 52.037 -0.005 0.000 0.896 20 A CB 0.340 19.331 19.000 -0.015 0.000 1.421 20 A HN -0.037 nan 8.150 nan 0.000 0.433 21 K N 1.943 122.348 120.400 0.009 0.000 2.338 21 K HA 0.217 4.537 4.320 -0.000 0.000 0.290 21 K C 1.285 177.897 176.600 0.020 0.000 1.069 21 K CA -0.240 56.062 56.287 0.025 0.000 0.941 21 K CB 1.131 33.653 32.500 0.037 0.000 1.023 21 K HN 0.460 nan 8.250 nan 0.000 0.477 22 V N 2.859 122.781 119.914 0.014 0.000 3.140 22 V HA -0.251 3.869 4.120 -0.000 0.000 0.269 22 V C 2.216 178.305 176.094 -0.009 0.000 1.149 22 V CA 1.627 63.897 62.300 -0.050 0.000 1.162 22 V CB -0.791 30.960 31.823 -0.120 0.000 0.756 22 V HN 0.659 nan 8.190 nan 0.000 0.523 23 K N 1.982 122.444 120.400 0.103 0.000 2.031 23 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 23 K C 1.994 178.682 176.600 0.148 0.000 1.049 23 K CA 1.704 58.108 56.287 0.196 0.000 0.939 23 K CB -0.481 32.133 32.500 0.190 0.000 0.717 23 K HN 0.333 nan 8.250 nan 0.000 0.438 24 A N -0.075 122.792 122.820 0.079 0.000 2.167 24 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 24 A C 1.731 179.327 177.584 0.020 0.000 1.151 24 A CA 1.359 53.430 52.037 0.057 0.000 0.735 24 A CB -0.727 18.296 19.000 0.038 0.000 0.802 24 A HN 0.440 nan 8.150 nan 0.000 0.467 25 T N 0.311 114.854 114.554 -0.020 0.000 3.155 25 T HA 0.231 4.581 4.350 -0.000 0.000 0.264 25 T C 0.403 175.049 174.700 -0.088 0.000 1.160 25 T CA 0.701 62.760 62.100 -0.068 0.000 1.075 25 T CB -0.515 68.280 68.868 -0.122 0.000 0.921 25 T HN 0.330 nan 8.240 nan 0.000 0.533 26 L N -1.372 119.821 121.223 -0.051 0.000 2.322 26 L HA 0.701 5.041 4.340 -0.000 0.000 0.252 26 L C 1.049 177.977 176.870 0.096 0.000 1.055 26 L CA -1.405 53.405 54.840 -0.051 0.000 0.849 26 L CB 1.372 43.271 42.059 -0.267 0.000 1.446 26 L HN 0.055 nan 8.230 nan 0.000 0.416 27 G N -0.621 108.259 108.800 0.134 0.000 2.975 27 G HA2 0.291 4.251 3.960 -0.000 0.000 0.159 27 G HA3 0.291 4.251 3.960 -0.000 0.000 0.159 27 G C -0.599 174.459 174.900 0.264 0.000 1.525 27 G CA -0.407 44.788 45.100 0.159 0.000 1.075 27 G HN 0.617 nan 8.290 nan 0.000 0.574 28 E N 0.543 120.845 120.200 0.170 0.000 2.105 28 E HA 0.414 4.764 4.350 -0.000 0.000 0.285 28 E C -1.223 175.488 176.600 0.185 0.000 1.055 28 E CA -0.084 56.383 56.400 0.112 0.000 0.843 28 E CB 0.696 30.419 29.700 0.039 0.000 1.067 28 E HN 0.363 nan 8.360 nan 0.000 0.398 29 F N -0.189 119.780 119.950 0.032 0.000 2.561 29 F HA 0.378 4.905 4.527 -0.000 0.000 0.313 29 F C -0.710 175.108 175.800 0.031 0.000 1.126 29 F CA -1.679 56.342 58.000 0.036 0.000 0.918 29 F CB 1.249 40.286 39.000 0.062 0.000 1.199 29 F HN 0.090 nan 8.300 nan 0.000 0.444 30 D N 5.466 125.887 120.400 0.035 0.000 2.374 30 D HA 0.147 4.787 4.640 -0.000 0.000 0.240 30 D C 0.481 176.810 176.300 0.048 0.000 1.229 30 D CA -0.438 53.539 54.000 -0.038 0.000 0.895 30 D CB 0.801 41.597 40.800 -0.007 0.000 1.046 30 D HN 0.776 nan 8.370 nan 0.000 0.498 31 L N 1.857 123.063 121.223 -0.028 0.000 2.919 31 L HA 0.449 4.789 4.340 -0.000 0.000 0.242 31 L C 0.974 177.862 176.870 0.029 0.000 1.366 31 L CA -0.285 54.597 54.840 0.070 0.000 1.212 31 L CB -0.071 41.999 42.059 0.018 0.000 1.604 31 L HN 0.218 nan 8.230 nan 0.000 0.433 32 R N -0.580 119.947 120.500 0.044 0.000 2.576 32 R HA 0.121 4.461 4.340 -0.000 0.000 0.237 32 R C 0.106 176.467 176.300 0.102 0.000 0.917 32 R CA -0.261 55.875 56.100 0.060 0.000 1.002 32 R CB 0.512 30.831 30.300 0.032 0.000 1.428 32 R HN 0.478 nan 8.270 nan 0.000 0.603 33 D N 0.284 120.713 120.400 0.048 0.000 2.383 33 D HA -0.075 4.565 4.640 -0.000 0.000 0.252 33 D C -0.124 176.176 176.300 -0.000 0.000 1.166 33 D CA -0.111 53.858 54.000 -0.052 0.000 0.879 33 D CB 0.675 41.429 40.800 -0.075 0.000 1.164 33 D HN 0.320 nan 8.370 nan 0.000 0.462 34 Y N 1.681 121.993 120.300 0.020 0.000 2.683 34 Y HA 0.456 5.006 4.550 -0.000 0.000 0.297 34 Y C 1.265 177.171 175.900 0.010 0.000 1.147 34 Y CA -0.564 57.543 58.100 0.011 0.000 1.274 34 Y CB 0.175 38.636 38.460 0.002 0.000 1.143 34 Y HN 0.255 nan 8.280 nan 0.000 0.527 35 R N 0.311 120.734 120.500 -0.128 0.000 2.470 35 R HA 0.053 4.393 4.340 -0.000 0.000 0.210 35 R C 0.220 176.499 176.300 -0.034 0.000 0.873 35 R CA 0.242 56.291 56.100 -0.085 0.000 1.015 35 R CB 0.084 30.275 30.300 -0.182 0.000 1.348 35 R HN 0.314 nan 8.270 nan 0.000 0.650 36 N N 3.147 121.830 118.700 -0.027 0.000 2.874 36 N HA -0.062 4.678 4.740 -0.000 0.000 0.316 36 N C 1.244 176.761 175.510 0.012 0.000 1.205 36 N CA 0.244 53.293 53.050 -0.002 0.000 1.180 36 N CB 0.007 38.505 38.487 0.017 0.000 1.450 36 N HN 0.051 nan 8.380 nan 0.000 0.528 37 V N -0.987 118.930 119.914 0.005 0.000 2.317 37 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 37 V C 1.801 177.890 176.094 -0.008 0.000 1.065 37 V CA 1.641 63.945 62.300 0.007 0.000 1.049 37 V CB -0.745 31.077 31.823 -0.001 0.000 0.651 37 V HN 0.445 nan 8.190 nan 0.000 0.450 38 E N 0.245 120.431 120.200 -0.024 0.000 2.268 38 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 38 E C 2.160 178.711 176.600 -0.082 0.000 0.995 38 E CA 1.367 57.737 56.400 -0.049 0.000 0.836 38 E CB -0.119 29.552 29.700 -0.048 0.000 0.763 38 E HN 0.680 nan 8.360 nan 0.000 0.491 39 V N 1.385 121.260 119.914 -0.064 0.000 2.232 39 V HA -0.258 3.862 4.120 -0.000 0.000 0.239 39 V C 2.363 178.427 176.094 -0.051 0.000 1.040 39 V CA 1.355 63.587 62.300 -0.113 0.000 0.996 39 V CB -0.786 31.006 31.823 -0.051 0.000 0.638 39 V HN 0.212 nan 8.190 nan 0.000 0.453 40 L N 0.156 121.456 121.223 0.128 0.000 1.997 40 L HA -0.345 3.995 4.340 -0.000 0.000 0.227 40 L C 2.592 179.575 176.870 0.189 0.000 1.087 40 L CA 2.394 57.413 54.840 0.299 0.000 0.797 40 L CB -1.042 41.113 42.059 0.160 0.000 0.902 40 L HN 0.336 nan 8.230 nan 0.000 0.441 41 K N 0.625 121.047 120.400 0.037 0.000 2.227 41 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 41 K C 1.975 178.528 176.600 -0.079 0.000 1.045 41 K CA 1.670 57.948 56.287 -0.016 0.000 0.931 41 K CB -0.329 32.147 32.500 -0.040 0.000 0.721 41 K HN 0.134 nan 8.250 nan 0.000 0.469 42 R N -0.948 119.416 120.500 -0.227 0.000 2.328 42 R HA 0.068 4.408 4.340 -0.000 0.000 0.206 42 R C -0.103 175.903 176.300 -0.491 0.000 0.990 42 R CA 0.099 55.980 56.100 -0.365 0.000 1.085 42 R CB -0.095 29.924 30.300 -0.469 0.000 0.998 42 R HN 0.146 nan 8.270 nan 0.000 0.484 43 F N -0.291 119.629 119.950 -0.050 0.000 2.923 43 F HA 0.236 4.763 4.527 0.000 0.000 0.314 43 F C -0.073 175.716 175.800 -0.018 0.000 1.196 43 F CA -0.292 57.691 58.000 -0.027 0.000 1.320 43 F CB 0.921 39.912 39.000 -0.016 0.000 0.953 43 F HN -0.049 nan 8.300 nan 0.000 0.505 44 L N -0.510 120.767 121.223 0.090 0.000 3.556 44 L HA 0.131 4.471 4.340 -0.000 0.000 0.346 44 L C 0.787 177.674 176.870 0.028 0.000 1.340 44 L CA -0.096 54.780 54.840 0.061 0.000 0.962 44 L CB -0.266 41.820 42.059 0.046 0.000 1.384 44 L HN 0.227 nan 8.230 nan 0.000 0.615 45 S N -0.516 115.196 115.700 0.019 0.000 2.813 45 S HA -0.301 4.169 4.470 -0.000 0.000 0.631 45 S C 0.851 175.453 174.600 0.002 0.000 3.178 45 S CA 1.220 59.426 58.200 0.010 0.000 3.497 45 S CB -0.411 62.801 63.200 0.020 0.000 0.324 45 S HN 0.408 nan 8.310 nan 0.000 1.724 46 E N 1.095 121.298 120.200 0.005 0.000 2.498 46 E HA 0.151 4.501 4.350 -0.000 0.000 0.203 46 E C 1.571 178.177 176.600 0.010 0.000 1.013 46 E CA 0.853 57.255 56.400 0.003 0.000 0.927 46 E CB 0.403 30.104 29.700 0.001 0.000 1.012 46 E HN 0.865 nan 8.360 nan 0.000 0.482 47 T N -3.758 110.806 114.554 0.017 0.000 3.010 47 T HA 0.351 4.701 4.350 -0.000 0.000 0.257 47 T C 1.482 176.201 174.700 0.031 0.000 1.020 47 T CA 0.462 62.576 62.100 0.024 0.000 0.938 47 T CB 0.911 69.794 68.868 0.025 0.000 1.049 47 T HN 0.151 nan 8.240 nan 0.000 0.522 48 G N 1.983 110.799 108.800 0.027 0.000 2.194 48 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.236 48 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.236 48 G C -0.012 174.909 174.900 0.035 0.000 0.987 48 G CA -0.198 44.918 45.100 0.028 0.000 0.635 48 G HN 0.636 nan 8.290 nan 0.000 0.520 49 K N 0.941 121.365 120.400 0.041 0.000 2.350 49 K HA 0.391 4.711 4.320 -0.000 0.000 0.279 49 K C 0.767 177.397 176.600 0.050 0.000 1.027 49 K CA -0.631 55.683 56.287 0.046 0.000 0.969 49 K CB 1.002 33.527 32.500 0.042 0.000 0.954 49 K HN 0.103 nan 8.250 nan 0.000 0.474 50 I N 3.868 124.468 120.570 0.050 0.000 2.683 50 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 50 I C 0.654 176.810 176.117 0.065 0.000 1.175 50 I CA 0.189 61.524 61.300 0.058 0.000 1.429 50 I CB -0.577 37.444 38.000 0.035 0.000 1.371 50 I HN 0.412 nan 8.210 nan 0.000 0.569 51 L N 8.248 129.530 121.223 0.097 0.000 2.375 51 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 51 L C -1.831 175.086 176.870 0.079 0.000 1.107 51 L CA -1.686 53.209 54.840 0.093 0.000 0.806 51 L CB 0.568 42.701 42.059 0.124 0.000 1.146 51 L HN 0.415 nan 8.230 nan 0.000 0.447 52 P HA 0.119 nan 4.420 nan 0.000 0.273 52 P C -0.023 177.311 177.300 0.057 0.000 1.250 52 P CA -0.322 62.806 63.100 0.047 0.000 0.793 52 P CB 0.718 32.440 31.700 0.037 0.000 1.011 53 R N 0.152 120.678 120.500 0.044 0.000 2.096 53 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 53 R C 2.434 178.765 176.300 0.052 0.000 1.127 53 R CA 1.308 57.438 56.100 0.050 0.000 0.968 53 R CB -0.446 29.875 30.300 0.035 0.000 0.861 53 R HN 0.443 nan 8.270 nan 0.000 0.440 54 R N -0.136 120.388 120.500 0.040 0.000 2.267 54 R HA -0.190 4.150 4.340 -0.000 0.000 0.259 54 R C 1.618 177.942 176.300 0.040 0.000 1.192 54 R CA 1.330 57.451 56.100 0.035 0.000 1.013 54 R CB -0.054 30.263 30.300 0.029 0.000 0.877 54 R HN 0.181 nan 8.270 nan 0.000 0.474 55 R N -1.980 118.553 120.500 0.054 0.000 2.562 55 R HA 0.034 4.374 4.340 -0.000 0.000 0.191 55 R C 2.206 178.557 176.300 0.086 0.000 0.835 55 R CA 1.347 57.481 56.100 0.056 0.000 1.036 55 R CB -0.344 29.986 30.300 0.050 0.000 1.437 55 R HN 0.299 nan 8.270 nan 0.000 0.654 56 T N -1.439 113.194 114.554 0.132 0.000 2.904 56 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 56 T C 1.171 175.984 174.700 0.189 0.000 1.059 56 T CA 1.090 63.328 62.100 0.230 0.000 1.137 56 T CB -0.280 68.760 68.868 0.287 0.000 0.879 56 T HN 0.415 nan 8.240 nan 0.000 0.467 57 G N 1.611 110.483 108.800 0.120 0.000 2.381 57 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.281 57 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.281 57 G C -0.549 174.414 174.900 0.104 0.000 0.984 57 G CA 0.110 45.266 45.100 0.094 0.000 1.339 57 G HN 0.636 nan 8.290 nan 0.000 0.485 58 L N 0.284 121.553 121.223 0.077 0.000 2.279 58 L HA 0.845 5.185 4.340 -0.000 0.000 0.262 58 L C 1.068 177.953 176.870 0.025 0.000 1.019 58 L CA -0.289 54.584 54.840 0.054 0.000 0.823 58 L CB 1.510 43.588 42.059 0.032 0.000 1.358 58 L HN 0.479 nan 8.230 nan 0.000 0.432 59 S N -0.112 115.593 115.700 0.009 0.000 2.598 59 S HA 0.319 4.789 4.470 -0.000 0.000 0.256 59 S C 1.318 175.916 174.600 -0.004 0.000 1.350 59 S CA 0.327 58.527 58.200 0.000 0.000 0.984 59 S CB 0.744 63.938 63.200 -0.010 0.000 0.930 59 S HN 0.717 nan 8.310 nan 0.000 0.577 60 A N 2.652 125.469 122.820 -0.004 0.000 1.841 60 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 60 A C 2.137 179.712 177.584 -0.015 0.000 1.199 60 A CA 2.029 54.062 52.037 -0.007 0.000 0.621 60 A CB -1.198 17.799 19.000 -0.005 0.000 0.835 60 A HN 0.967 nan 8.150 nan 0.000 0.445 61 K N -0.108 120.283 120.400 -0.016 0.000 2.127 61 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 61 K C 1.881 178.461 176.600 -0.032 0.000 1.047 61 K CA 2.021 58.294 56.287 -0.022 0.000 0.927 61 K CB -0.234 32.253 32.500 -0.022 0.000 0.716 61 K HN 0.682 nan 8.250 nan 0.000 0.450 62 E N 0.173 120.352 120.200 -0.035 0.000 2.017 62 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 62 E C 2.149 178.715 176.600 -0.058 0.000 0.997 62 E CA 1.413 57.783 56.400 -0.050 0.000 0.804 62 E CB -0.119 29.556 29.700 -0.042 0.000 0.757 62 E HN 0.277 nan 8.360 nan 0.000 0.448 63 Q N 1.142 120.916 119.800 -0.044 0.000 2.297 63 Q HA -0.154 4.186 4.340 -0.000 0.000 0.208 63 Q C 1.753 177.721 176.000 -0.054 0.000 0.981 63 Q CA 1.380 57.151 55.803 -0.053 0.000 0.876 63 Q CB 0.080 28.804 28.738 -0.024 0.000 0.921 63 Q HN 0.131 nan 8.270 nan 0.000 0.446 64 R N -0.378 120.098 120.500 -0.041 0.000 2.065 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.224 64 R C 2.300 178.574 176.300 -0.043 0.000 1.161 64 R CA 1.650 57.729 56.100 -0.034 0.000 0.923 64 R CB -0.827 29.459 30.300 -0.024 0.000 0.822 64 R HN 0.356 nan 8.270 nan 0.000 0.437 65 I N 1.396 121.941 120.570 -0.042 0.000 2.399 65 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 65 I C 2.366 178.453 176.117 -0.051 0.000 1.146 65 I CA 0.975 62.253 61.300 -0.038 0.000 1.412 65 I CB -0.706 37.273 38.000 -0.036 0.000 1.076 65 I HN 0.116 nan 8.210 nan 0.000 0.432 66 L N 1.883 123.053 121.223 -0.088 0.000 1.932 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.217 66 L C 2.653 179.454 176.870 -0.114 0.000 1.077 66 L CA 2.350 57.102 54.840 -0.148 0.000 0.765 66 L CB -1.409 40.488 42.059 -0.270 0.000 0.888 66 L HN 0.236 nan 8.230 nan 0.000 0.433 67 A N -0.842 121.918 122.820 -0.099 0.000 1.917 67 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 67 A C 2.261 179.824 177.584 -0.034 0.000 1.182 67 A CA 2.292 54.293 52.037 -0.060 0.000 0.633 67 A CB -0.686 18.291 19.000 -0.038 0.000 0.819 67 A HN 0.520 nan 8.150 nan 0.000 0.448 68 K N -0.229 120.154 120.400 -0.029 0.000 1.987 68 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 68 K C 2.340 178.930 176.600 -0.015 0.000 1.051 68 K CA 2.308 58.584 56.287 -0.018 0.000 0.942 68 K CB -1.204 31.286 32.500 -0.017 0.000 0.722 68 K HN 0.727 nan 8.250 nan 0.000 0.444 69 T N 0.014 114.567 114.554 -0.002 0.000 2.720 69 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 69 T C 1.875 176.591 174.700 0.027 0.000 1.037 69 T CA 1.327 63.447 62.100 0.033 0.000 1.144 69 T CB -0.430 68.488 68.868 0.083 0.000 0.864 69 T HN -0.001 nan 8.240 nan 0.000 0.444 70 I N 2.073 122.643 120.570 -0.000 0.000 2.145 70 I HA -0.221 3.949 4.170 -0.000 0.000 0.244 70 I C 2.576 178.670 176.117 -0.039 0.000 1.075 70 I CA 1.748 63.042 61.300 -0.010 0.000 1.332 70 I CB -0.951 37.035 38.000 -0.024 0.000 1.033 70 I HN 0.396 nan 8.210 nan 0.000 0.410 71 K N 0.525 120.903 120.400 -0.036 0.000 2.001 71 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 71 K C 2.191 178.758 176.600 -0.055 0.000 1.050 71 K CA 1.493 57.756 56.287 -0.040 0.000 0.934 71 K CB -0.297 32.206 32.500 0.007 0.000 0.718 71 K HN 0.267 nan 8.250 nan 0.000 0.443 72 R N 0.373 120.841 120.500 -0.054 0.000 2.140 72 R HA -0.228 4.112 4.340 -0.000 0.000 0.250 72 R C 2.419 178.679 176.300 -0.067 0.000 1.150 72 R CA 1.616 57.654 56.100 -0.103 0.000 0.966 72 R CB -0.592 29.570 30.300 -0.228 0.000 0.869 72 R HN 0.285 nan 8.270 nan 0.000 0.445 73 A N 1.026 123.837 122.820 -0.015 0.000 1.902 73 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 73 A C 2.131 179.664 177.584 -0.086 0.000 1.181 73 A CA 1.357 53.402 52.037 0.013 0.000 0.623 73 A CB -0.390 18.632 19.000 0.037 0.000 0.818 73 A HN 0.227 nan 8.150 nan 0.000 0.443 74 R N -0.390 119.978 120.500 -0.219 0.000 2.105 74 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 74 R C 1.918 178.039 176.300 -0.298 0.000 1.135 74 R CA 1.724 57.509 56.100 -0.525 0.000 0.967 74 R CB -0.480 29.166 30.300 -1.091 0.000 0.861 74 R HN 0.640 nan 8.270 nan 0.000 0.442 75 I N 0.504 121.041 120.570 -0.055 0.000 2.315 75 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 75 I C 1.663 177.822 176.117 0.070 0.000 1.117 75 I CA 1.004 62.377 61.300 0.122 0.000 1.404 75 I CB -0.226 37.829 38.000 0.092 0.000 1.071 75 I HN 0.159 nan 8.210 nan 0.000 0.419 76 L N 0.918 122.156 121.223 0.025 0.000 2.610 76 L HA 0.093 4.433 4.340 -0.000 0.000 0.232 76 L C 1.637 178.530 176.870 0.039 0.000 1.149 76 L CA 0.889 55.755 54.840 0.042 0.000 0.872 76 L CB -1.038 41.063 42.059 0.070 0.000 0.992 76 L HN 0.582 nan 8.230 nan 0.000 0.447 77 G N 1.103 109.915 108.800 0.020 0.000 2.162 77 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 77 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 77 G C 0.552 175.450 174.900 -0.003 0.000 0.976 77 G CA 0.461 45.574 45.100 0.021 0.000 0.655 77 G HN 0.435 nan 8.290 nan 0.000 0.533 78 L N -1.002 120.215 121.223 -0.011 0.000 2.928 78 L HA 0.821 5.161 4.340 -0.000 0.000 0.236 78 L C 0.384 177.233 176.870 -0.033 0.000 1.290 78 L CA -0.182 54.654 54.840 -0.007 0.000 1.099 78 L CB 0.223 42.293 42.059 0.018 0.000 1.437 78 L HN 0.202 nan 8.230 nan 0.000 0.493 79 L N -0.079 121.098 121.223 -0.076 0.000 3.349 79 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 79 L C -2.705 174.051 176.870 -0.191 0.000 0.964 79 L CA -1.062 53.711 54.840 -0.113 0.000 1.103 79 L CB 2.857 44.841 42.059 -0.125 0.000 1.838 79 L HN -0.075 nan 8.230 nan 0.000 0.527 80 P HA 0.237 nan 4.420 nan 0.000 0.272 80 P C 0.011 177.208 177.300 -0.173 0.000 1.223 80 P CA -0.027 63.022 63.100 -0.085 0.000 0.784 80 P CB 0.467 32.161 31.700 -0.011 0.000 0.923 81 F N -0.458 119.502 119.950 0.017 0.000 2.664 81 F HA 0.149 4.675 4.527 -0.000 0.000 0.296 81 F C 1.220 177.028 175.800 0.014 0.000 1.125 81 F CA 0.890 58.899 58.000 0.015 0.000 1.444 81 F CB 0.580 39.587 39.000 0.011 0.000 1.114 81 F HN 0.256 nan 8.300 nan 0.000 0.576 82 T N -0.310 114.344 114.554 0.167 0.000 3.121 82 T HA 0.253 4.603 4.350 -0.000 0.000 0.377 82 T C -1.811 172.933 174.700 0.073 0.000 1.820 82 T CA -0.921 61.242 62.100 0.105 0.000 1.098 82 T CB 0.931 69.864 68.868 0.109 0.000 1.681 82 T HN 0.282 nan 8.240 nan 0.000 0.492 83 E N 2.166 122.395 120.200 0.048 0.000 2.446 83 E HA 0.744 5.094 4.350 -0.000 0.000 0.276 83 E C -1.311 175.306 176.600 0.028 0.000 0.969 83 E CA -1.270 55.151 56.400 0.035 0.000 0.800 83 E CB 1.375 31.090 29.700 0.025 0.000 1.341 83 E HN 0.157 nan 8.360 nan 0.000 0.460 84 K N 1.010 121.423 120.400 0.022 0.000 2.118 84 K HA 0.337 4.657 4.320 -0.000 0.000 0.267 84 K C -0.338 176.270 176.600 0.013 0.000 0.991 84 K CA -1.004 55.294 56.287 0.018 0.000 0.916 84 K CB 1.095 33.605 32.500 0.016 0.000 1.041 84 K HN 0.535 nan 8.250 nan 0.000 0.455 85 L N 2.337 123.567 121.223 0.012 0.000 2.456 85 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 85 L C -0.779 176.095 176.870 0.007 0.000 1.189 85 L CA 0.229 55.075 54.840 0.009 0.000 0.846 85 L CB 0.674 42.739 42.059 0.009 0.000 1.111 85 L HN 0.255 nan 8.230 nan 0.000 0.475 86 V N 6.744 126.660 119.914 0.004 0.000 2.326 86 V HA 0.514 4.634 4.120 -0.000 0.000 0.281 86 V C -0.076 176.019 176.094 0.002 0.000 1.015 86 V CA -0.687 61.614 62.300 0.003 0.000 0.823 86 V CB 0.546 32.370 31.823 0.002 0.000 1.009 86 V HN 0.895 nan 8.190 nan 0.000 0.436 87 R N 3.768 124.270 120.500 0.002 0.000 1.592 87 R HA -0.113 4.227 4.340 -0.000 0.000 0.402 87 R C -1.272 175.029 176.300 0.001 0.000 1.261 87 R CA 0.303 56.404 56.100 0.001 0.000 0.987 87 R CB -0.163 30.138 30.300 0.000 0.000 3.043 87 R HN 0.723 nan 8.270 nan 0.000 0.493 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543