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 2hpe_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.188 177.300 -0.186 0.000 1.155 1 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 1 P CB 0.000 31.531 31.700 -0.282 0.000 0.726 2 Q N 0.292 119.908 119.800 -0.307 0.000 2.347 2 Q HA 0.665 4.921 4.340 -0.141 0.000 0.271 2 Q C -1.792 173.973 176.000 -0.393 0.000 1.064 2 Q CA -0.552 55.126 55.803 -0.209 0.000 0.800 2 Q CB 1.497 30.186 28.738 -0.081 0.000 1.304 2 Q HN 0.307 nan 8.270 nan 0.000 0.438 3 F N 1.776 121.738 119.950 0.020 0.000 2.444 3 F HA 0.377 4.814 4.527 -0.150 0.000 0.342 3 F C 0.904 176.708 175.800 0.007 0.000 1.121 3 F CA -0.547 57.464 58.000 0.018 0.000 0.997 3 F CB 2.234 41.237 39.000 0.006 0.000 1.130 3 F HN 0.578 nan 8.300 nan 0.000 0.454 4 S N 2.435 118.221 115.700 0.144 0.000 2.511 4 S HA 0.243 4.628 4.470 -0.141 0.000 0.214 4 S C 1.150 175.698 174.600 -0.087 0.000 0.997 4 S CA -0.012 58.236 58.200 0.080 0.000 0.908 4 S CB -0.125 63.192 63.200 0.196 0.000 0.803 4 S HN 0.735 nan 8.310 nan 0.000 0.504 5 L N -2.233 118.980 121.223 -0.017 0.000 4.892 5 L HA -0.267 3.988 4.340 -0.141 0.000 0.403 5 L C 0.900 177.648 176.870 -0.203 0.000 0.913 5 L CA 0.563 55.328 54.840 -0.125 0.000 1.653 5 L CB -1.906 40.034 42.059 -0.199 0.000 1.780 5 L HN 0.403 nan 8.230 nan 0.000 0.597 6 W N 1.155 122.477 121.300 0.037 0.000 2.363 6 W HA -0.060 4.605 4.660 0.009 0.000 0.296 6 W C 1.530 178.062 176.519 0.022 0.000 1.212 6 W CA 1.062 58.421 57.345 0.024 0.000 1.260 6 W CB 0.086 29.558 29.460 0.019 0.000 1.131 6 W HN 0.114 nan 8.180 nan 0.000 0.530 7 K N 0.190 120.728 120.400 0.229 0.000 2.221 7 K HA 0.395 4.630 4.320 -0.141 0.000 0.243 7 K C -0.068 176.580 176.600 0.079 0.000 0.968 7 K CA -1.056 55.311 56.287 0.133 0.000 0.846 7 K CB 1.377 33.954 32.500 0.129 0.000 1.141 7 K HN -0.279 nan 8.250 nan 0.000 0.434 8 R N 1.614 122.143 120.500 0.047 0.000 2.640 8 R HA 0.020 4.276 4.340 -0.141 0.000 0.270 8 R C -2.005 174.311 176.300 0.026 0.000 1.024 8 R CA -1.035 55.072 56.100 0.013 0.000 1.085 8 R CB -0.382 29.912 30.300 -0.010 0.000 0.963 8 R HN 0.327 nan 8.270 nan 0.000 0.426 9 P HA 0.102 nan 4.420 nan 0.000 0.238 9 P C -0.808 176.403 177.300 -0.150 0.000 1.794 9 P CA -0.036 63.016 63.100 -0.080 0.000 1.088 9 P CB 0.413 31.966 31.700 -0.245 0.000 1.923 10 V N 3.791 123.676 119.914 -0.048 0.000 2.394 10 V HA 0.379 4.414 4.120 -0.141 0.000 0.282 10 V C 0.670 176.739 176.094 -0.042 0.000 1.031 10 V CA -0.558 61.695 62.300 -0.079 0.000 0.881 10 V CB 1.943 33.735 31.823 -0.052 0.000 0.982 10 V HN 0.306 nan 8.190 nan 0.000 0.451 11 V N 1.941 121.792 119.914 -0.105 0.000 3.074 11 V HA 0.846 4.882 4.120 -0.141 0.000 0.314 11 V C -0.055 175.949 176.094 -0.149 0.000 1.117 11 V CA -0.685 61.577 62.300 -0.064 0.000 1.014 11 V CB 2.103 33.917 31.823 -0.016 0.000 1.057 11 V HN 0.843 nan 8.190 nan 0.000 0.438 12 T N 0.088 114.568 114.554 -0.124 0.000 2.837 12 T HA 0.860 5.126 4.350 -0.141 0.000 0.285 12 T C -0.097 174.439 174.700 -0.273 0.000 0.984 12 T CA 0.157 62.120 62.100 -0.229 0.000 1.049 12 T CB 1.127 69.865 68.868 -0.216 0.000 0.947 12 T HN 1.850 nan 8.240 nan 0.000 0.472 13 A N 2.657 125.241 122.820 -0.393 0.000 2.354 13 A HA 0.746 4.981 4.320 -0.141 0.000 0.321 13 A C -1.448 175.742 177.584 -0.656 0.000 1.125 13 A CA -1.080 50.776 52.037 -0.302 0.000 0.799 13 A CB 0.970 19.884 19.000 -0.144 0.000 1.293 13 A HN 0.859 nan 8.150 nan 0.000 0.452 14 Y N 0.442 120.788 120.300 0.076 0.000 2.331 14 Y HA 0.534 5.000 4.550 -0.140 0.000 0.338 14 Y C -0.062 175.890 175.900 0.086 0.000 0.976 14 Y CA -0.291 57.845 58.100 0.061 0.000 1.137 14 Y CB 1.332 39.819 38.460 0.045 0.000 1.172 14 Y HN 0.394 nan 8.280 nan 0.000 0.478 15 I N 4.206 124.872 120.570 0.160 0.000 2.359 15 I HA 0.202 4.287 4.170 -0.141 0.000 0.284 15 I C -0.346 175.828 176.117 0.095 0.000 1.018 15 I CA -0.628 60.748 61.300 0.127 0.000 1.173 15 I CB 1.020 39.079 38.000 0.099 0.000 1.326 15 I HN 0.625 nan 8.210 nan 0.000 0.462 16 E N 5.088 125.341 120.200 0.088 0.000 2.252 16 E HA -0.260 4.006 4.350 -0.141 0.000 0.218 16 E C 1.130 177.775 176.600 0.073 0.000 1.253 16 E CA 1.025 57.462 56.400 0.061 0.000 0.705 16 E CB -1.182 28.534 29.700 0.027 0.000 1.172 16 E HN 1.192 nan 8.360 nan 0.000 0.369 17 G N -0.207 108.662 108.800 0.114 0.000 2.267 17 G HA2 -0.382 3.494 3.960 -0.141 0.000 0.257 17 G HA3 -0.382 3.494 3.960 -0.141 0.000 0.257 17 G C 0.251 175.279 174.900 0.215 0.000 0.998 17 G CA 0.698 45.867 45.100 0.116 0.000 0.620 17 G HN 0.408 nan 8.290 nan 0.000 0.529 18 Q N 1.727 121.639 119.800 0.187 0.000 2.286 18 Q HA 0.473 4.728 4.340 -0.141 0.000 0.257 18 Q C -2.589 173.489 176.000 0.131 0.000 0.941 18 Q CA -1.780 54.114 55.803 0.153 0.000 0.912 18 Q CB 1.526 30.300 28.738 0.060 0.000 1.192 18 Q HN 0.296 nan 8.270 nan 0.000 0.410 19 P HA 0.173 nan 4.420 nan 0.000 0.287 19 P C -0.936 176.261 177.300 -0.172 0.000 1.294 19 P CA -0.169 62.806 63.100 -0.209 0.000 0.776 19 P CB 0.983 32.676 31.700 -0.011 0.000 0.889 20 V N 3.373 123.124 119.914 -0.271 0.000 2.760 20 V HA 0.269 4.304 4.120 -0.141 0.000 0.309 20 V C 0.022 175.956 176.094 -0.265 0.000 1.077 20 V CA -0.791 61.383 62.300 -0.209 0.000 0.910 20 V CB 2.293 34.014 31.823 -0.170 0.000 1.008 20 V HN 0.512 nan 8.190 nan 0.000 0.424 21 E N 3.602 123.678 120.200 -0.207 0.000 2.194 21 E HA 0.559 4.825 4.350 -0.141 0.000 0.284 21 E C -0.789 175.661 176.600 -0.250 0.000 1.035 21 E CA -0.336 55.943 56.400 -0.203 0.000 0.836 21 E CB 1.424 31.046 29.700 -0.130 0.000 1.070 21 E HN 0.619 nan 8.360 nan 0.000 0.401 22 V N 2.268 121.981 119.914 -0.334 0.000 3.001 22 V HA 0.615 4.651 4.120 -0.141 0.000 0.314 22 V C -1.106 174.802 176.094 -0.310 0.000 1.099 22 V CA -1.226 60.818 62.300 -0.426 0.000 0.989 22 V CB 1.659 32.926 31.823 -0.927 0.000 1.040 22 V HN 0.601 nan 8.190 nan 0.000 0.434 23 L N 3.433 124.513 121.223 -0.239 0.000 2.296 23 L HA 0.600 4.856 4.340 -0.141 0.000 0.286 23 L C -0.438 176.338 176.870 -0.156 0.000 1.023 23 L CA -0.443 54.297 54.840 -0.167 0.000 0.812 23 L CB 1.109 43.105 42.059 -0.105 0.000 1.223 23 L HN 0.739 nan 8.230 nan 0.000 0.421 24 L N 4.916 126.023 121.223 -0.194 0.000 2.385 24 L HA 0.292 4.547 4.340 -0.141 0.000 0.281 24 L C -0.425 176.380 176.870 -0.109 0.000 1.106 24 L CA 0.016 54.759 54.840 -0.163 0.000 0.856 24 L CB 0.200 42.067 42.059 -0.319 0.000 1.186 24 L HN 0.589 nan 8.230 nan 0.000 0.453 25 D N 1.941 122.316 120.400 -0.041 0.000 2.440 25 D HA 0.103 4.658 4.640 -0.141 0.000 0.252 25 D C 1.152 177.441 176.300 -0.019 0.000 1.180 25 D CA -0.426 53.555 54.000 -0.033 0.000 0.894 25 D CB 1.480 42.270 40.800 -0.016 0.000 1.111 25 D HN 0.578 nan 8.370 nan 0.000 0.544 26 T N -0.167 114.369 114.554 -0.029 0.000 3.007 26 T HA 0.024 4.289 4.350 -0.141 0.000 0.270 26 T C 1.592 176.283 174.700 -0.014 0.000 1.107 26 T CA 0.704 62.792 62.100 -0.020 0.000 1.118 26 T CB 0.047 68.901 68.868 -0.023 0.000 0.889 26 T HN 0.300 nan 8.240 nan 0.000 0.506 27 G N 0.406 109.196 108.800 -0.016 0.000 3.233 27 G HA2 0.547 4.423 3.960 -0.141 0.000 0.227 27 G HA3 0.547 4.423 3.960 -0.141 0.000 0.227 27 G C 0.290 175.187 174.900 -0.005 0.000 1.175 27 G CA -0.019 45.073 45.100 -0.013 0.000 0.781 27 G HN 0.808 nan 8.290 nan 0.000 0.542 28 A N 0.259 123.080 122.820 0.001 0.000 2.304 28 A HA 0.548 4.784 4.320 -0.141 0.000 0.314 28 A C 0.568 178.159 177.584 0.012 0.000 1.187 28 A CA -0.537 51.506 52.037 0.011 0.000 0.810 28 A CB 1.053 20.066 19.000 0.020 0.000 1.183 28 A HN 0.039 nan 8.150 nan 0.000 0.487 29 D N 0.984 121.393 120.400 0.015 0.000 2.178 29 D HA -0.042 4.514 4.640 -0.141 0.000 0.202 29 D C 0.020 176.326 176.300 0.011 0.000 0.974 29 D CA 1.504 55.511 54.000 0.012 0.000 0.841 29 D CB 0.320 41.129 40.800 0.015 0.000 0.953 29 D HN 0.666 nan 8.370 nan 0.000 0.478 30 D N -0.633 119.779 120.400 0.020 0.000 2.493 30 D HA 0.321 4.876 4.640 -0.141 0.000 0.239 30 D C -0.657 175.664 176.300 0.036 0.000 1.049 30 D CA -0.520 53.492 54.000 0.020 0.000 1.008 30 D CB 1.783 42.600 40.800 0.029 0.000 1.398 30 D HN -0.295 nan 8.370 nan 0.000 0.513 31 S N 0.242 115.963 115.700 0.035 0.000 2.449 31 S HA 0.591 4.977 4.470 -0.141 0.000 0.310 31 S C -0.133 174.530 174.600 0.104 0.000 1.096 31 S CA -0.660 57.590 58.200 0.083 0.000 1.095 31 S CB 0.716 63.905 63.200 -0.018 0.000 1.007 31 S HN 0.231 nan 8.310 nan 0.000 0.474 32 I N 2.782 123.428 120.570 0.128 0.000 2.569 32 I HA 0.524 4.609 4.170 -0.141 0.000 0.290 32 I C -1.137 175.033 176.117 0.087 0.000 1.088 32 I CA -0.866 60.491 61.300 0.095 0.000 1.047 32 I CB 2.019 40.058 38.000 0.066 0.000 1.237 32 I HN 0.242 nan 8.210 nan 0.000 0.421 33 V N 4.308 124.265 119.914 0.072 0.000 2.623 33 V HA 0.666 4.701 4.120 -0.141 0.000 0.304 33 V C 0.035 176.140 176.094 0.018 0.000 1.054 33 V CA -0.434 61.894 62.300 0.047 0.000 0.882 33 V CB 1.990 33.858 31.823 0.075 0.000 1.002 33 V HN 0.894 nan 8.190 nan 0.000 0.424 34 A N 3.140 125.959 122.820 -0.001 0.000 2.306 34 A HA 0.776 5.011 4.320 -0.141 0.000 0.330 34 A C 0.952 178.525 177.584 -0.018 0.000 1.146 34 A CA 0.077 52.109 52.037 -0.008 0.000 0.827 34 A CB 0.966 19.959 19.000 -0.011 0.000 1.178 34 A HN 2.248 nan 8.150 nan 0.000 0.490 35 G N 0.340 109.128 108.800 -0.019 0.000 2.359 35 G HA2 -0.051 3.825 3.960 -0.141 0.000 0.298 35 G HA3 -0.051 3.825 3.960 -0.141 0.000 0.298 35 G C -0.157 174.726 174.900 -0.029 0.000 1.030 35 G CA 0.828 45.914 45.100 -0.023 0.000 1.149 35 G HN 2.076 nan 8.290 nan 0.000 0.512 36 I N -3.501 117.045 120.570 -0.040 0.000 2.841 36 I HA 0.873 4.959 4.170 -0.141 0.000 0.298 36 I C -0.976 175.089 176.117 -0.086 0.000 1.304 36 I CA -1.657 59.611 61.300 -0.053 0.000 1.019 36 I CB 2.431 40.400 38.000 -0.053 0.000 1.282 36 I HN 0.082 nan 8.210 nan 0.000 0.432 37 E N 4.660 124.807 120.200 -0.089 0.000 2.155 37 E HA 0.495 4.761 4.350 -0.141 0.000 0.264 37 E C -1.020 175.482 176.600 -0.163 0.000 0.886 37 E CA -0.531 55.803 56.400 -0.110 0.000 0.752 37 E CB 1.860 31.532 29.700 -0.047 0.000 1.133 37 E HN 0.846 nan 8.360 nan 0.000 0.414 38 L N 3.763 124.781 121.223 -0.342 0.000 2.640 38 L HA 0.465 4.720 4.340 -0.141 0.000 0.230 38 L C 1.025 177.795 176.870 -0.167 0.000 1.123 38 L CA 0.449 55.008 54.840 -0.468 0.000 0.900 38 L CB -0.106 41.267 42.059 -1.143 0.000 1.146 38 L HN 0.896 nan 8.230 nan 0.000 0.484 39 G N 0.555 109.374 108.800 0.033 0.000 2.443 39 G HA2 -0.245 3.630 3.960 -0.141 0.000 0.209 39 G HA3 -0.245 3.630 3.960 -0.141 0.000 0.209 39 G C -0.001 175.159 174.900 0.433 0.000 1.176 39 G CA -0.071 45.152 45.100 0.205 0.000 1.074 39 G HN 0.102 nan 8.290 nan 0.000 0.577 40 N N 1.377 120.281 118.700 0.341 0.000 2.184 40 N HA 0.097 4.752 4.740 -0.141 0.000 0.206 40 N C -0.130 175.434 175.510 0.090 0.000 1.151 40 N CA 0.004 53.233 53.050 0.298 0.000 0.878 40 N CB 0.298 38.879 38.487 0.157 0.000 1.014 40 N HN 0.379 nan 8.380 nan 0.000 0.512 41 N N 1.467 120.232 118.700 0.109 0.000 2.955 41 N HA 0.115 4.771 4.740 -0.141 0.000 0.242 41 N C -0.998 174.359 175.510 -0.256 0.000 1.123 41 N CA -0.202 52.790 53.050 -0.097 0.000 0.949 41 N CB 0.052 38.534 38.487 -0.008 0.000 1.214 41 N HN 0.286 nan 8.380 nan 0.000 0.504 42 Y N -1.809 118.290 120.300 -0.335 0.000 2.581 42 Y HA 0.707 5.173 4.550 -0.141 0.000 0.345 42 Y C -0.512 175.226 175.900 -0.271 0.000 1.036 42 Y CA -1.341 56.425 58.100 -0.556 0.000 1.042 42 Y CB 1.293 39.270 38.460 -0.805 0.000 1.289 42 Y HN 0.005 nan 8.280 nan 0.000 0.471 43 S N 4.122 119.743 115.700 -0.131 0.000 2.552 43 S HA 0.561 4.947 4.470 -0.141 0.000 0.314 43 S C -2.910 171.748 174.600 0.096 0.000 1.099 43 S CA -1.840 56.332 58.200 -0.047 0.000 1.070 43 S CB 0.916 64.066 63.200 -0.084 0.000 0.998 43 S HN 0.548 nan 8.310 nan 0.000 0.474 44 P HA 0.287 nan 4.420 nan 0.000 0.268 44 P C -0.868 176.450 177.300 0.031 0.000 1.205 44 P CA -0.306 62.849 63.100 0.090 0.000 0.771 44 P CB 0.494 32.244 31.700 0.083 0.000 0.858 45 K N 2.195 122.606 120.400 0.018 0.000 2.509 45 K HA 0.606 4.842 4.320 -0.141 0.000 0.266 45 K C -0.357 176.241 176.600 -0.003 0.000 0.987 45 K CA -0.856 55.434 56.287 0.005 0.000 0.868 45 K CB 2.161 34.670 32.500 0.016 0.000 1.421 45 K HN 0.434 nan 8.250 nan 0.000 0.444 46 I N 1.577 122.133 120.570 -0.022 0.000 2.436 46 I HA 0.385 4.471 4.170 -0.141 0.000 0.289 46 I C 0.028 176.164 176.117 0.032 0.000 1.010 46 I CA -1.352 59.933 61.300 -0.025 0.000 1.098 46 I CB 1.909 39.828 38.000 -0.135 0.000 1.266 46 I HN 0.228 nan 8.210 nan 0.000 0.434 47 V N 2.118 122.104 119.914 0.120 0.000 2.815 47 V HA 0.992 5.027 4.120 -0.141 0.000 0.314 47 V C 0.054 176.352 176.094 0.340 0.000 1.064 47 V CA -0.321 62.081 62.300 0.171 0.000 0.952 47 V CB 1.564 33.451 31.823 0.108 0.000 1.020 47 V HN 0.806 nan 8.190 nan 0.000 0.439 48 G N 0.722 109.715 108.800 0.322 0.000 2.471 48 G HA2 0.867 4.743 3.960 -0.141 0.000 0.332 48 G HA3 0.867 4.743 3.960 -0.141 0.000 0.332 48 G C -0.249 174.637 174.900 -0.023 0.000 1.176 48 G CA -0.306 44.864 45.100 0.116 0.000 0.949 48 G HN 1.528 nan 8.290 nan 0.000 0.488 49 G N -1.218 107.497 108.800 -0.141 0.000 2.731 49 G HA2 0.456 4.331 3.960 -0.141 0.000 0.309 49 G HA3 0.456 4.331 3.960 -0.141 0.000 0.309 49 G C -0.767 174.047 174.900 -0.143 0.000 1.273 49 G CA -0.997 44.044 45.100 -0.098 0.000 0.798 49 G HN 0.683 nan 8.290 nan 0.000 0.509 50 I N 1.828 122.339 120.570 -0.098 0.000 2.664 50 I HA 0.278 4.364 4.170 -0.141 0.000 0.284 50 I C 1.440 177.496 176.117 -0.101 0.000 1.154 50 I CA 2.034 63.278 61.300 -0.094 0.000 1.402 50 I CB 0.314 38.277 38.000 -0.062 0.000 1.395 50 I HN 1.140 nan 8.210 nan 0.000 0.545 51 G N 3.630 112.357 108.800 -0.122 0.000 2.192 51 G HA2 0.047 3.923 3.960 -0.141 0.000 0.193 51 G HA3 0.047 3.923 3.960 -0.141 0.000 0.193 51 G C 0.370 175.191 174.900 -0.131 0.000 0.999 51 G CA -0.273 44.767 45.100 -0.100 0.000 0.659 51 G HN 1.369 nan 8.290 nan 0.000 0.503 52 G N -1.116 107.540 108.800 -0.239 0.000 2.255 52 G HA2 0.415 4.290 3.960 -0.141 0.000 0.216 52 G HA3 0.415 4.290 3.960 -0.141 0.000 0.216 52 G C -0.927 173.690 174.900 -0.471 0.000 1.307 52 G CA -0.077 44.809 45.100 -0.357 0.000 1.162 52 G HN 1.073 nan 8.290 nan 0.000 0.494 53 F N 0.922 120.872 119.950 -0.000 0.000 2.546 53 F HA 0.827 5.271 4.527 -0.139 0.000 0.320 53 F C 0.771 176.572 175.800 0.001 0.000 1.076 53 F CA -0.758 57.242 58.000 0.001 0.000 0.928 53 F CB 1.949 40.950 39.000 0.001 0.000 1.189 53 F HN 0.662 nan 8.300 nan 0.000 0.465 54 I N -0.748 119.968 120.570 0.243 0.000 2.689 54 I HA 0.586 4.672 4.170 -0.141 0.000 0.299 54 I C -1.194 174.981 176.117 0.097 0.000 1.059 54 I CA -0.891 60.486 61.300 0.129 0.000 1.055 54 I CB 2.271 40.318 38.000 0.079 0.000 1.243 54 I HN 0.447 nan 8.210 nan 0.000 0.425 55 N N 3.140 121.874 118.700 0.057 0.000 2.422 55 N HA 0.419 5.075 4.740 -0.141 0.000 0.264 55 N C -0.365 175.161 175.510 0.026 0.000 1.063 55 N CA -0.211 52.856 53.050 0.028 0.000 0.959 55 N CB 1.218 39.713 38.487 0.013 0.000 1.087 55 N HN 0.838 nan 8.380 nan 0.000 0.483 56 T N -0.385 114.186 114.554 0.028 0.000 2.905 56 T HA 0.605 4.870 4.350 -0.141 0.000 0.283 56 T C -0.516 174.196 174.700 0.021 0.000 1.031 56 T CA -0.913 61.208 62.100 0.034 0.000 1.002 56 T CB 0.972 69.873 68.868 0.054 0.000 1.200 56 T HN 0.130 nan 8.240 nan 0.000 0.560 57 L N 0.975 122.222 121.223 0.040 0.000 2.376 57 L HA 0.516 4.772 4.340 -0.141 0.000 0.275 57 L C -0.177 176.731 176.870 0.063 0.000 0.987 57 L CA -0.785 54.062 54.840 0.011 0.000 0.828 57 L CB 1.920 43.925 42.059 -0.089 0.000 1.249 57 L HN 0.845 nan 8.230 nan 0.000 0.409 58 E N 3.025 123.211 120.200 -0.024 0.000 2.146 58 E HA 0.312 4.578 4.350 -0.141 0.000 0.282 58 E C -1.678 174.796 176.600 -0.210 0.000 0.989 58 E CA -0.496 55.896 56.400 -0.014 0.000 0.799 58 E CB 0.847 30.545 29.700 -0.003 0.000 1.088 58 E HN 0.353 nan 8.360 nan 0.000 0.397 59 Y N 3.284 123.628 120.300 0.072 0.000 2.335 59 Y HA 0.318 4.783 4.550 -0.141 0.000 0.338 59 Y C 0.144 176.060 175.900 0.026 0.000 0.977 59 Y CA -0.819 57.317 58.100 0.060 0.000 1.114 59 Y CB 1.490 39.987 38.460 0.061 0.000 1.182 59 Y HN 0.297 nan 8.280 nan 0.000 0.463 60 K N 2.080 122.542 120.400 0.104 0.000 2.143 60 K HA 0.180 4.415 4.320 -0.141 0.000 0.272 60 K C 0.142 176.781 176.600 0.066 0.000 1.001 60 K CA -0.651 55.673 56.287 0.061 0.000 0.915 60 K CB 0.751 33.262 32.500 0.019 0.000 1.047 60 K HN 0.833 nan 8.250 nan 0.000 0.458 61 N N 0.889 119.612 118.700 0.038 0.000 2.780 61 N HA -0.164 4.491 4.740 -0.141 0.000 0.247 61 N C -1.192 174.339 175.510 0.035 0.000 1.076 61 N CA -0.253 52.813 53.050 0.027 0.000 0.688 61 N CB -0.429 38.073 38.487 0.024 0.000 0.957 61 N HN 0.168 nan 8.380 nan 0.000 0.551 62 V N 1.061 120.996 119.914 0.034 0.000 2.644 62 V HA 0.245 4.281 4.120 -0.141 0.000 0.295 62 V C 0.702 176.806 176.094 0.016 0.000 1.053 62 V CA -0.319 62.001 62.300 0.034 0.000 0.987 62 V CB 1.716 33.561 31.823 0.037 0.000 1.006 62 V HN 0.228 nan 8.190 nan 0.000 0.472 63 E N 3.492 123.708 120.200 0.026 0.000 2.174 63 E HA 0.571 4.836 4.350 -0.141 0.000 0.282 63 E C -1.389 175.243 176.600 0.053 0.000 0.992 63 E CA -0.381 56.038 56.400 0.031 0.000 0.803 63 E CB 1.017 30.737 29.700 0.034 0.000 1.090 63 E HN 0.572 nan 8.360 nan 0.000 0.396 64 I N 3.305 123.907 120.570 0.053 0.000 2.647 64 I HA 0.276 4.362 4.170 -0.141 0.000 0.295 64 I C -0.602 175.587 176.117 0.120 0.000 1.078 64 I CA -0.696 60.663 61.300 0.099 0.000 1.048 64 I CB 2.227 40.244 38.000 0.028 0.000 1.239 64 I HN 0.529 nan 8.210 nan 0.000 0.421 65 E N 5.908 126.224 120.200 0.194 0.000 2.218 65 E HA 0.712 4.978 4.350 -0.141 0.000 0.263 65 E C -2.067 174.685 176.600 0.253 0.000 0.879 65 E CA -0.588 55.931 56.400 0.199 0.000 0.762 65 E CB 2.632 32.460 29.700 0.213 0.000 1.166 65 E HN 0.424 nan 8.360 nan 0.000 0.415 66 V N 5.617 125.651 119.914 0.199 0.000 3.048 66 V HA 0.286 4.321 4.120 -0.141 0.000 0.303 66 V C -0.135 176.056 176.094 0.160 0.000 1.214 66 V CA -0.633 61.782 62.300 0.192 0.000 0.984 66 V CB 1.652 33.621 31.823 0.243 0.000 1.054 66 V HN 1.017 nan 8.190 nan 0.000 0.430 67 L N 4.647 125.961 121.223 0.152 0.000 3.839 67 L HA -0.188 4.068 4.340 -0.141 0.000 0.416 67 L C 0.971 177.908 176.870 0.112 0.000 1.195 67 L CA 1.087 56.011 54.840 0.141 0.000 0.946 67 L CB -1.358 40.799 42.059 0.164 0.000 1.891 67 L HN 1.143 nan 8.230 nan 0.000 0.963 68 N N -0.186 118.582 118.700 0.114 0.000 2.714 68 N HA -0.211 4.444 4.740 -0.141 0.000 0.250 68 N C -0.109 175.447 175.510 0.077 0.000 1.117 68 N CA 1.928 55.031 53.050 0.089 0.000 0.719 68 N CB -0.199 38.329 38.487 0.068 0.000 1.081 68 N HN 0.638 nan 8.380 nan 0.000 0.557 69 K N 0.151 120.604 120.400 0.088 0.000 2.281 69 K HA 0.406 4.642 4.320 -0.141 0.000 0.242 69 K C -0.413 176.232 176.600 0.074 0.000 0.971 69 K CA -0.807 55.522 56.287 0.070 0.000 0.834 69 K CB 1.827 34.367 32.500 0.067 0.000 1.181 69 K HN 0.095 nan 8.250 nan 0.000 0.435 70 K N 1.988 122.420 120.400 0.054 0.000 2.323 70 K HA 0.422 4.658 4.320 -0.141 0.000 0.259 70 K C -1.623 174.995 176.600 0.030 0.000 0.947 70 K CA -0.595 55.721 56.287 0.048 0.000 0.819 70 K CB 1.783 34.306 32.500 0.038 0.000 1.109 70 K HN 0.332 nan 8.250 nan 0.000 0.429 71 V N 4.013 123.939 119.914 0.021 0.000 2.962 71 V HA 0.557 4.593 4.120 -0.141 0.000 0.313 71 V C -1.324 174.765 176.094 -0.009 0.000 1.099 71 V CA -0.921 61.378 62.300 -0.003 0.000 0.971 71 V CB 2.215 34.022 31.823 -0.027 0.000 1.028 71 V HN 0.784 nan 8.190 nan 0.000 0.430 72 R N 3.251 123.743 120.500 -0.013 0.000 2.294 72 R HA 0.829 5.084 4.340 -0.141 0.000 0.319 72 R C -0.631 175.650 176.300 -0.032 0.000 0.984 72 R CA -0.207 55.886 56.100 -0.013 0.000 0.861 72 R CB 1.582 31.881 30.300 -0.002 0.000 1.104 72 R HN 0.886 nan 8.270 nan 0.000 0.451 73 A N 1.814 124.606 122.820 -0.047 0.000 2.606 73 A HA 0.469 4.705 4.320 -0.141 0.000 0.293 73 A C -0.660 176.894 177.584 -0.050 0.000 1.082 73 A CA -0.664 51.329 52.037 -0.074 0.000 0.685 73 A CB 1.767 20.675 19.000 -0.152 0.000 1.284 73 A HN 0.488 nan 8.150 nan 0.000 0.408 74 T N 2.322 116.853 114.554 -0.039 0.000 2.851 74 T HA 0.456 4.722 4.350 -0.141 0.000 0.298 74 T C -0.097 174.598 174.700 -0.009 0.000 0.977 74 T CA 0.417 62.517 62.100 -0.001 0.000 1.126 74 T CB -0.155 68.715 68.868 0.003 0.000 0.916 74 T HN 0.363 nan 8.240 nan 0.000 0.529 75 I N 3.829 124.433 120.570 0.055 0.000 2.465 75 I HA 0.405 4.490 4.170 -0.141 0.000 0.291 75 I C -0.076 176.131 176.117 0.150 0.000 1.014 75 I CA -0.794 60.548 61.300 0.071 0.000 1.093 75 I CB 1.873 39.908 38.000 0.059 0.000 1.267 75 I HN 0.584 nan 8.210 nan 0.000 0.431 76 M N 4.961 124.636 119.600 0.126 0.000 2.404 76 M HA 0.387 4.783 4.480 -0.141 0.000 0.338 76 M C 0.053 176.433 176.300 0.134 0.000 1.150 76 M CA -0.559 54.832 55.300 0.152 0.000 1.016 76 M CB 2.097 34.758 32.600 0.102 0.000 1.672 76 M HN 0.624 nan 8.290 nan 0.000 0.448 77 T N -0.202 114.445 114.554 0.155 0.000 2.824 77 T HA 0.935 5.201 4.350 -0.141 0.000 0.280 77 T C -0.107 174.632 174.700 0.064 0.000 0.995 77 T CA -0.636 61.515 62.100 0.085 0.000 1.009 77 T CB 1.733 70.634 68.868 0.055 0.000 0.955 77 T HN 0.930 nan 8.240 nan 0.000 0.452 78 G N 1.062 109.884 108.800 0.037 0.000 2.430 78 G HA2 0.411 4.286 3.960 -0.141 0.000 0.300 78 G HA3 0.411 4.286 3.960 -0.141 0.000 0.300 78 G C -1.739 173.171 174.900 0.017 0.000 1.330 78 G CA -0.825 44.291 45.100 0.026 0.000 0.813 78 G HN 0.707 nan 8.290 nan 0.000 0.487 79 D N 0.571 120.979 120.400 0.014 0.000 2.508 79 D HA 0.446 5.001 4.640 -0.141 0.000 0.224 79 D C 0.309 176.615 176.300 0.009 0.000 1.171 79 D CA 0.190 54.195 54.000 0.008 0.000 1.006 79 D CB 0.227 41.031 40.800 0.006 0.000 1.073 79 D HN 0.400 nan 8.370 nan 0.000 0.513 80 T N 2.069 116.627 114.554 0.007 0.000 2.888 80 T HA 0.447 4.712 4.350 -0.141 0.000 0.284 80 T C -1.533 173.164 174.700 -0.006 0.000 1.017 80 T CA -1.843 60.259 62.100 0.004 0.000 1.022 80 T CB 1.595 70.469 68.868 0.010 0.000 1.013 80 T HN 0.128 nan 8.240 nan 0.000 0.465 81 P HA 0.255 nan 4.420 nan 0.000 0.227 81 P C 0.061 177.348 177.300 -0.022 0.000 1.161 81 P CA 0.321 63.411 63.100 -0.015 0.000 0.788 81 P CB 0.215 31.906 31.700 -0.015 0.000 0.822 82 I N -0.455 120.101 120.570 -0.024 0.000 2.680 82 I HA 0.317 4.403 4.170 -0.141 0.000 0.291 82 I C -1.467 174.629 176.117 -0.035 0.000 1.244 82 I CA -1.007 60.271 61.300 -0.036 0.000 1.042 82 I CB 1.876 39.854 38.000 -0.037 0.000 1.277 82 I HN -0.337 nan 8.210 nan 0.000 0.423 83 N N 8.288 126.954 118.700 -0.056 0.000 2.497 83 N HA 0.459 5.115 4.740 -0.141 0.000 0.271 83 N C -0.811 174.652 175.510 -0.078 0.000 1.142 83 N CA 0.080 53.096 53.050 -0.058 0.000 0.965 83 N CB 1.025 39.448 38.487 -0.107 0.000 1.077 83 N HN 0.602 nan 8.380 nan 0.000 0.462 84 I N -1.334 119.235 120.570 -0.003 0.000 2.466 84 I HA 0.484 4.570 4.170 -0.141 0.000 0.289 84 I C -1.128 175.122 176.117 0.221 0.000 1.026 84 I CA -0.881 60.437 61.300 0.030 0.000 1.078 84 I CB 1.241 39.255 38.000 0.025 0.000 1.249 84 I HN -0.014 nan 8.210 nan 0.000 0.429 85 F N 4.383 124.301 119.950 -0.054 0.000 2.411 85 F HA 0.707 5.148 4.527 -0.142 0.000 0.355 85 F C 0.995 176.766 175.800 -0.048 0.000 1.117 85 F CA -0.893 57.079 58.000 -0.047 0.000 1.139 85 F CB 1.581 40.546 39.000 -0.058 0.000 1.120 85 F HN 0.705 nan 8.300 nan 0.000 0.493 86 G N 3.472 112.341 108.800 0.114 0.000 2.642 86 G HA2 0.305 4.181 3.960 -0.141 0.000 0.291 86 G HA3 0.305 4.181 3.960 -0.141 0.000 0.291 86 G C 0.911 175.816 174.900 0.008 0.000 1.345 86 G CA -0.678 44.448 45.100 0.044 0.000 1.043 86 G HN 0.568 nan 8.290 nan 0.000 0.528 87 R N 0.223 120.723 120.500 0.000 0.000 2.159 87 R HA -0.142 4.114 4.340 -0.141 0.000 0.237 87 R C 2.384 178.671 176.300 -0.022 0.000 1.131 87 R CA 1.386 57.481 56.100 -0.008 0.000 0.982 87 R CB -0.186 30.111 30.300 -0.005 0.000 0.868 87 R HN 0.694 nan 8.270 nan 0.000 0.453 88 N N 1.250 119.931 118.700 -0.032 0.000 2.192 88 N HA -0.207 4.448 4.740 -0.141 0.000 0.188 88 N C 1.511 176.972 175.510 -0.081 0.000 1.013 88 N CA 1.615 54.635 53.050 -0.050 0.000 0.863 88 N CB -0.222 38.236 38.487 -0.048 0.000 0.990 88 N HN 0.324 nan 8.380 nan 0.000 0.430 89 I N 0.202 120.704 120.570 -0.113 0.000 2.810 89 I HA 0.000 4.086 4.170 -0.141 0.000 0.262 89 I C 2.240 178.317 176.117 -0.067 0.000 1.131 89 I CA 0.051 61.258 61.300 -0.154 0.000 1.453 89 I CB -0.026 37.746 38.000 -0.380 0.000 1.161 89 I HN -0.052 nan 8.210 nan 0.000 0.444 90 L N 0.714 121.921 121.223 -0.026 0.000 2.043 90 L HA -0.243 4.013 4.340 -0.141 0.000 0.212 90 L C 2.825 179.696 176.870 0.001 0.000 1.075 90 L CA 2.157 56.998 54.840 0.002 0.000 0.752 90 L CB -1.645 40.416 42.059 0.003 0.000 0.891 90 L HN 0.425 nan 8.230 nan 0.000 0.432 91 T N -1.871 112.678 114.554 -0.008 0.000 2.674 91 T HA -0.150 4.116 4.350 -0.141 0.000 0.265 91 T C 2.034 176.731 174.700 -0.005 0.000 1.039 91 T CA 1.004 63.101 62.100 -0.004 0.000 1.150 91 T CB -0.583 68.280 68.868 -0.009 0.000 0.864 91 T HN 0.323 nan 8.240 nan 0.000 0.427 92 A N 1.752 124.562 122.820 -0.017 0.000 1.978 92 A HA 0.111 4.346 4.320 -0.141 0.000 0.220 92 A C 2.379 179.962 177.584 -0.002 0.000 1.170 92 A CA 1.443 53.471 52.037 -0.016 0.000 0.636 92 A CB -0.980 17.998 19.000 -0.037 0.000 0.810 92 A HN 0.610 nan 8.150 nan 0.000 0.448 93 L N -1.372 119.855 121.223 0.008 0.000 2.478 93 L HA 0.162 4.418 4.340 -0.141 0.000 0.223 93 L C 1.639 178.530 176.870 0.036 0.000 1.140 93 L CA 0.529 55.389 54.840 0.033 0.000 0.842 93 L CB -0.514 41.580 42.059 0.058 0.000 0.953 93 L HN 0.547 nan 8.230 nan 0.000 0.452 94 G N 0.234 109.050 108.800 0.026 0.000 2.182 94 G HA2 -0.267 3.608 3.960 -0.141 0.000 0.248 94 G HA3 -0.267 3.608 3.960 -0.141 0.000 0.248 94 G C 0.171 175.094 174.900 0.037 0.000 1.042 94 G CA -0.136 44.980 45.100 0.027 0.000 0.775 94 G HN 0.200 nan 8.290 nan 0.000 0.501 95 M N 0.796 120.420 119.600 0.040 0.000 2.274 95 M HA 0.535 4.930 4.480 -0.141 0.000 0.344 95 M C 0.738 177.060 176.300 0.037 0.000 1.161 95 M CA 0.085 55.417 55.300 0.053 0.000 1.126 95 M CB 1.583 34.218 32.600 0.058 0.000 1.522 95 M HN 0.637 nan 8.290 nan 0.000 0.461 96 S N 2.296 118.022 115.700 0.043 0.000 2.595 96 S HA 0.713 5.099 4.470 -0.141 0.000 0.281 96 S C -0.980 173.640 174.600 0.034 0.000 1.117 96 S CA -1.094 57.124 58.200 0.030 0.000 0.873 96 S CB 1.600 64.816 63.200 0.027 0.000 1.108 96 S HN 0.705 nan 8.310 nan 0.000 0.477 97 L N 2.462 123.697 121.223 0.021 0.000 2.275 97 L HA 0.519 4.774 4.340 -0.141 0.000 0.288 97 L C -0.297 176.582 176.870 0.015 0.000 1.046 97 L CA -0.416 54.434 54.840 0.017 0.000 0.805 97 L CB 0.883 42.944 42.059 0.003 0.000 1.193 97 L HN 0.723 nan 8.230 nan 0.000 0.426 98 N N 3.640 122.350 118.700 0.018 0.000 2.272 98 N HA 0.589 5.245 4.740 -0.141 0.000 0.305 98 N C -1.299 174.217 175.510 0.010 0.000 1.103 98 N CA -0.588 52.471 53.050 0.015 0.000 0.791 98 N CB 3.079 41.579 38.487 0.022 0.000 1.356 98 N HN 0.213 nan 8.380 nan 0.000 0.486 99 L N 0.000 121.228 121.223 0.008 0.000 2.949 99 L HA 0.000 4.256 4.340 -0.141 0.000 0.249 99 L CA 0.000 54.844 54.840 0.006 0.000 0.813 99 L CB 0.000 42.060 42.059 0.001 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502