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 3bpd_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 L N 4.354 125.580 121.223 0.006 0.000 2.369 1 L HA 0.531 4.871 4.340 0.000 0.000 0.279 1 L C 0.353 177.227 176.870 0.007 0.000 1.108 1 L CA 0.077 54.922 54.840 0.007 0.000 0.852 1 L CB -0.070 41.993 42.059 0.006 0.000 1.169 1 L HN 0.760 nan 8.230 nan 0.000 0.452 2 K N 1.727 122.132 120.400 0.008 0.000 2.556 2 K HA 0.830 5.150 4.320 0.000 0.000 0.289 2 K C 0.066 176.671 176.600 0.010 0.000 1.040 2 K CA -0.485 55.806 56.287 0.007 0.000 0.894 2 K CB 1.162 33.666 32.500 0.007 0.000 1.547 2 K HN 0.527 nan 8.250 nan 0.000 0.417 3 G N 0.324 109.129 108.800 0.009 0.000 2.569 3 G HA2 -0.241 3.719 3.960 0.000 0.000 0.259 3 G HA3 -0.241 3.719 3.960 0.000 0.000 0.259 3 G C -0.718 174.189 174.900 0.012 0.000 1.263 3 G CA -0.120 44.986 45.100 0.011 0.000 0.928 3 G HN 0.565 nan 8.290 nan 0.000 0.572 4 L N 1.505 122.739 121.223 0.019 0.000 2.418 4 L HA 0.282 4.622 4.340 0.000 0.000 0.274 4 L C 1.909 178.795 176.870 0.026 0.000 1.135 4 L CA -0.404 54.450 54.840 0.023 0.000 0.870 4 L CB 0.701 42.783 42.059 0.038 0.000 1.154 4 L HN 0.576 nan 8.230 nan 0.000 0.462 5 R N 2.475 122.988 120.500 0.021 0.000 2.191 5 R HA 0.255 4.595 4.340 0.000 0.000 0.196 5 R C 0.498 176.813 176.300 0.025 0.000 0.991 5 R CA 0.253 56.365 56.100 0.021 0.000 1.075 5 R CB 0.402 30.710 30.300 0.014 0.000 1.040 5 R HN 0.534 nan 8.270 nan 0.000 0.526 6 R N 0.245 120.761 120.500 0.026 0.000 2.626 6 R HA 0.495 4.836 4.340 0.000 0.000 0.274 6 R C -1.643 174.679 176.300 0.038 0.000 1.031 6 R CA -0.452 55.666 56.100 0.030 0.000 0.898 6 R CB 1.543 31.855 30.300 0.020 0.000 1.222 6 R HN -0.078 nan 8.270 nan 0.000 0.455 7 L N 3.671 124.925 121.223 0.051 0.000 2.410 7 L HA 0.559 4.899 4.340 0.000 0.000 0.270 7 L C -0.910 175.995 176.870 0.060 0.000 0.983 7 L CA -1.160 53.720 54.840 0.067 0.000 0.822 7 L CB 2.366 44.493 42.059 0.114 0.000 1.285 7 L HN 0.295 nan 8.230 nan 0.000 0.409 8 V N 4.815 124.761 119.914 0.053 0.000 2.347 8 V HA 0.440 4.561 4.120 0.000 0.000 0.280 8 V C -0.089 176.041 176.094 0.061 0.000 1.021 8 V CA -0.340 61.988 62.300 0.046 0.000 0.847 8 V CB 1.555 33.395 31.823 0.029 0.000 0.990 8 V HN 0.489 nan 8.190 nan 0.000 0.444 9 L N 3.894 125.155 121.223 0.065 0.000 2.313 9 L HA 0.572 4.912 4.340 0.000 0.000 0.283 9 L C -0.391 176.508 176.870 0.048 0.000 1.013 9 L CA -0.623 54.261 54.840 0.074 0.000 0.816 9 L CB 1.929 44.040 42.059 0.087 0.000 1.236 9 L HN 0.520 nan 8.230 nan 0.000 0.419 10 D N 3.170 123.603 120.400 0.056 0.000 2.316 10 D HA 0.420 5.060 4.640 0.000 0.000 0.245 10 D C -0.960 175.341 176.300 0.001 0.000 1.171 10 D CA -0.056 53.965 54.000 0.034 0.000 0.856 10 D CB 1.450 42.292 40.800 0.070 0.000 1.090 10 D HN 0.107 nan 8.370 nan 0.000 0.476 11 V N 4.269 124.135 119.914 -0.080 0.000 2.789 11 V HA 0.417 4.537 4.120 0.000 0.000 0.311 11 V C -0.484 175.439 176.094 -0.284 0.000 1.073 11 V CA -1.021 61.188 62.300 -0.153 0.000 0.921 11 V CB 1.805 33.568 31.823 -0.099 0.000 1.009 11 V HN 0.537 nan 8.190 nan 0.000 0.426 12 L N 5.107 126.083 121.223 -0.412 0.000 2.325 12 L HA 0.847 5.187 4.340 0.000 0.000 0.278 12 L C -0.418 176.323 176.870 -0.215 0.000 1.023 12 L CA 0.097 54.700 54.840 -0.393 0.000 0.811 12 L CB 1.333 43.032 42.059 -0.600 0.000 1.249 12 L HN 0.872 nan 8.230 nan 0.000 0.431 13 K N 4.005 124.294 120.400 -0.184 0.000 2.607 13 K HA 0.663 4.983 4.320 0.000 0.000 0.287 13 K C -3.186 173.332 176.600 -0.137 0.000 0.996 13 K CA -1.565 54.649 56.287 -0.122 0.000 0.876 13 K CB 1.956 34.358 32.500 -0.163 0.000 1.496 13 K HN 0.299 nan 8.250 nan 0.000 0.415 14 P HA 0.121 nan 4.420 nan 0.000 0.281 14 P C 0.072 177.312 177.300 -0.100 0.000 1.249 14 P CA -0.261 62.754 63.100 -0.143 0.000 0.810 14 P CB 0.524 32.193 31.700 -0.052 0.000 1.008 15 H N -0.455 118.611 119.070 -0.007 0.000 2.400 15 H HA -0.088 4.468 4.556 0.000 0.000 0.295 15 H C 0.457 175.796 175.328 0.017 0.000 1.118 15 H CA 1.459 57.501 56.048 -0.010 0.000 1.256 15 H CB 0.062 29.820 29.762 -0.008 0.000 1.365 15 H HN 0.468 nan 8.280 nan 0.000 0.502 16 E N 1.201 121.488 120.200 0.145 0.000 2.183 16 E HA 0.256 4.606 4.350 0.000 0.000 0.271 16 E C -2.019 174.662 176.600 0.136 0.000 0.919 16 E CA -1.971 54.503 56.400 0.124 0.000 0.781 16 E CB 2.252 32.008 29.700 0.094 0.000 1.140 16 E HN 0.205 nan 8.360 nan 0.000 0.402 17 P HA 0.196 nan 4.420 nan 0.000 0.276 17 P C -0.463 176.976 177.300 0.231 0.000 1.261 17 P CA -0.514 62.688 63.100 0.170 0.000 0.800 17 P CB 1.265 33.039 31.700 0.124 0.000 1.066 18 K N -0.198 120.299 120.400 0.162 0.000 2.258 18 K HA 0.094 4.414 4.320 0.000 0.000 0.264 18 K C 1.703 178.405 176.600 0.169 0.000 1.007 18 K CA 0.189 56.548 56.287 0.120 0.000 0.941 18 K CB 0.047 32.589 32.500 0.070 0.000 0.966 18 K HN 0.498 nan 8.250 nan 0.000 0.480 19 T N -0.734 113.840 114.554 0.033 0.000 2.802 19 T HA -0.216 4.134 4.350 0.000 0.000 0.269 19 T C 1.776 176.553 174.700 0.129 0.000 1.062 19 T CA 1.265 63.352 62.100 -0.020 0.000 1.133 19 T CB -0.367 68.439 68.868 -0.105 0.000 0.852 19 T HN 0.517 nan 8.240 nan 0.000 0.485 20 I N 0.977 121.609 120.570 0.104 0.000 2.208 20 I HA -0.171 3.999 4.170 0.000 0.000 0.245 20 I C 2.686 178.877 176.117 0.123 0.000 1.097 20 I CA 1.168 62.524 61.300 0.093 0.000 1.363 20 I CB -0.466 37.569 38.000 0.058 0.000 1.051 20 I HN 0.191 nan 8.210 nan 0.000 0.413 21 V N 0.580 120.586 119.914 0.153 0.000 2.295 21 V HA -0.292 3.828 4.120 0.000 0.000 0.246 21 V C 2.268 178.421 176.094 0.099 0.000 1.049 21 V CA 1.903 64.260 62.300 0.095 0.000 1.024 21 V CB -0.910 30.944 31.823 0.051 0.000 0.648 21 V HN 0.188 nan 8.190 nan 0.000 0.447 22 F N 1.200 121.146 119.950 -0.007 0.000 2.065 22 F HA -0.201 4.326 4.527 0.000 0.000 0.298 22 F C 2.567 178.363 175.800 -0.006 0.000 1.112 22 F CA 1.749 59.744 58.000 -0.009 0.000 1.212 22 F CB -1.299 37.694 39.000 -0.011 0.000 0.975 22 F HN 0.086 nan 8.300 nan 0.000 0.476 23 A N 0.324 123.277 122.820 0.222 0.000 1.873 23 A HA -0.194 4.126 4.320 0.000 0.000 0.218 23 A C 2.317 179.945 177.584 0.072 0.000 1.193 23 A CA 1.899 54.006 52.037 0.117 0.000 0.629 23 A CB -1.235 17.816 19.000 0.085 0.000 0.826 23 A HN 0.387 nan 8.150 nan 0.000 0.447 24 L N -1.278 119.981 121.223 0.059 0.000 1.970 24 L HA -0.243 4.097 4.340 0.000 0.000 0.212 24 L C 2.686 179.564 176.870 0.013 0.000 1.071 24 L CA 1.947 56.804 54.840 0.029 0.000 0.751 24 L CB -0.499 41.572 42.059 0.021 0.000 0.889 24 L HN 0.219 nan 8.230 nan 0.000 0.432 25 K N 0.215 120.611 120.400 -0.005 0.000 2.044 25 K HA -0.171 4.150 4.320 0.000 0.000 0.210 25 K C 1.972 178.562 176.600 -0.017 0.000 1.049 25 K CA 1.498 57.766 56.287 -0.033 0.000 0.927 25 K CB -0.675 31.771 32.500 -0.090 0.000 0.713 25 K HN 0.174 nan 8.250 nan 0.000 0.443 26 L N 0.558 121.785 121.223 0.007 0.000 2.046 26 L HA -0.186 4.155 4.340 0.000 0.000 0.208 26 L C 2.249 179.130 176.870 0.018 0.000 1.077 26 L CA 1.610 56.461 54.840 0.018 0.000 0.747 26 L CB -0.639 41.452 42.059 0.053 0.000 0.896 26 L HN 0.280 nan 8.230 nan 0.000 0.432 27 S N -0.988 114.725 115.700 0.022 0.000 2.474 27 S HA -0.146 4.324 4.470 0.000 0.000 0.235 27 S C 1.463 176.069 174.600 0.010 0.000 0.997 27 S CA 0.745 58.956 58.200 0.019 0.000 0.949 27 S CB -0.253 62.961 63.200 0.022 0.000 0.766 27 S HN 0.486 nan 8.310 nan 0.000 0.517 28 E N 0.620 120.822 120.200 0.004 0.000 2.465 28 E HA 0.278 4.628 4.350 0.000 0.000 0.191 28 E C -0.291 176.307 176.600 -0.003 0.000 1.053 28 E CA -0.287 56.112 56.400 -0.001 0.000 0.869 28 E CB 0.063 29.759 29.700 -0.006 0.000 0.977 28 E HN 0.571 nan 8.360 nan 0.000 0.483 29 L N 1.443 122.665 121.223 -0.001 0.000 2.426 29 L HA 0.038 4.378 4.340 0.000 0.000 0.271 29 L C 1.801 178.673 176.870 0.002 0.000 1.169 29 L CA 0.098 54.937 54.840 -0.002 0.000 0.836 29 L CB 0.592 42.650 42.059 -0.001 0.000 1.112 29 L HN 0.124 nan 8.230 nan 0.000 0.465 30 E N 2.123 122.324 120.200 0.002 0.000 2.070 30 E HA -0.232 4.118 4.350 0.000 0.000 0.197 30 E C 0.969 177.573 176.600 0.007 0.000 1.004 30 E CA 1.577 57.979 56.400 0.004 0.000 0.805 30 E CB 0.217 29.918 29.700 0.003 0.000 0.744 30 E HN 0.644 nan 8.360 nan 0.000 0.451 31 N N 0.179 118.885 118.700 0.010 0.000 2.322 31 N HA 0.031 4.771 4.740 0.000 0.000 0.194 31 N C -0.665 174.853 175.510 0.015 0.000 1.126 31 N CA 0.087 53.144 53.050 0.013 0.000 0.845 31 N CB 0.982 39.478 38.487 0.015 0.000 0.976 31 N HN -0.040 nan 8.380 nan 0.000 0.475 32 V N 1.922 121.845 119.914 0.014 0.000 2.470 32 V HA 0.029 4.149 4.120 0.000 0.000 0.276 32 V C 1.171 177.274 176.094 0.015 0.000 1.040 32 V CA -0.066 62.244 62.300 0.017 0.000 1.008 32 V CB 1.356 33.190 31.823 0.018 0.000 0.990 32 V HN 0.078 nan 8.190 nan 0.000 0.477 33 D N 3.334 123.744 120.400 0.016 0.000 2.183 33 D HA 0.165 4.805 4.640 0.000 0.000 0.205 33 D C 0.831 177.140 176.300 0.015 0.000 0.962 33 D CA 1.432 55.441 54.000 0.014 0.000 0.849 33 D CB 0.845 41.653 40.800 0.013 0.000 0.978 33 D HN 0.740 nan 8.370 nan 0.000 0.488 34 G N -0.856 107.955 108.800 0.018 0.000 2.523 34 G HA2 0.462 4.423 3.960 0.000 0.000 0.291 34 G HA3 0.462 4.423 3.960 0.000 0.000 0.291 34 G C -1.856 173.059 174.900 0.025 0.000 1.450 34 G CA -0.460 44.652 45.100 0.020 0.000 0.790 34 G HN -0.051 nan 8.290 nan 0.000 0.496 35 V N 1.063 120.994 119.914 0.029 0.000 2.808 35 V HA 0.595 4.715 4.120 0.000 0.000 0.308 35 V C -1.029 175.087 176.094 0.036 0.000 1.099 35 V CA -1.129 61.192 62.300 0.035 0.000 0.920 35 V CB 2.080 33.929 31.823 0.044 0.000 1.014 35 V HN 0.816 nan 8.190 nan 0.000 0.425 36 N N 4.336 123.058 118.700 0.037 0.000 2.354 36 N HA 0.561 5.301 4.740 0.000 0.000 0.287 36 N C -1.510 174.030 175.510 0.049 0.000 1.016 36 N CA -0.376 52.698 53.050 0.040 0.000 0.871 36 N CB 1.854 40.359 38.487 0.031 0.000 1.299 36 N HN 0.690 nan 8.380 nan 0.000 0.482 37 I N 3.077 123.678 120.570 0.052 0.000 2.382 37 I HA 0.150 4.320 4.170 0.000 0.000 0.285 37 I C -0.599 175.558 176.117 0.066 0.000 1.007 37 I CA -0.763 60.561 61.300 0.040 0.000 1.142 37 I CB 1.018 39.019 38.000 0.002 0.000 1.289 37 I HN 0.516 nan 8.210 nan 0.000 0.453 38 H N 6.313 125.365 119.070 -0.030 0.000 2.488 38 H HA 0.412 4.968 4.556 0.000 0.000 0.322 38 H C -0.926 174.378 175.328 -0.039 0.000 1.078 38 H CA -0.628 55.404 56.048 -0.027 0.000 1.260 38 H CB 1.454 31.206 29.762 -0.017 0.000 1.425 38 H HN 0.455 nan 8.280 nan 0.000 0.471 39 L N 4.453 125.416 121.223 -0.434 0.000 2.361 39 L HA 0.167 4.507 4.340 0.000 0.000 0.278 39 L C 0.542 177.199 176.870 -0.354 0.000 1.113 39 L CA 0.764 55.415 54.840 -0.316 0.000 0.849 39 L CB 0.635 42.552 42.059 -0.237 0.000 1.155 39 L HN 0.772 nan 8.230 nan 0.000 0.452 40 S N 3.291 118.894 115.700 -0.163 0.000 2.387 40 S HA 0.115 4.585 4.470 0.000 0.000 0.221 40 S C 0.219 174.780 174.600 -0.066 0.000 1.041 40 S CA 0.587 58.741 58.200 -0.077 0.000 0.959 40 S CB -0.009 63.181 63.200 -0.017 0.000 0.843 40 S HN 0.773 nan 8.310 nan 0.000 0.488 41 E N -0.450 119.711 120.200 -0.065 0.000 2.431 41 E HA 0.331 4.681 4.350 0.000 0.000 0.287 41 E C -1.943 174.638 176.600 -0.030 0.000 1.032 41 E CA -0.416 55.960 56.400 -0.041 0.000 0.839 41 E CB 0.798 30.486 29.700 -0.020 0.000 1.218 41 E HN 0.103 nan 8.360 nan 0.000 0.424 42 I N 3.240 123.805 120.570 -0.008 0.000 2.460 42 I HA 0.421 4.591 4.170 0.000 0.000 0.298 42 I C -0.157 175.990 176.117 0.050 0.000 0.989 42 I CA -0.629 60.692 61.300 0.036 0.000 1.173 42 I CB 1.400 39.431 38.000 0.050 0.000 1.338 42 I HN 0.543 nan 8.210 nan 0.000 0.456 43 D N 3.166 123.612 120.400 0.077 0.000 2.808 43 D HA 0.296 4.936 4.640 0.000 0.000 0.249 43 D C -0.826 175.545 176.300 0.118 0.000 1.151 43 D CA -0.502 53.533 54.000 0.058 0.000 1.089 43 D CB 0.712 41.519 40.800 0.012 0.000 1.295 43 D HN 0.403 nan 8.370 nan 0.000 0.631 44 Q N 0.198 120.042 119.800 0.073 0.000 2.288 44 Q HA 0.500 4.841 4.340 0.000 0.000 0.258 44 Q C 0.190 176.213 176.000 0.038 0.000 0.957 44 Q CA -0.224 55.647 55.803 0.113 0.000 0.919 44 Q CB 1.423 30.197 28.738 0.059 0.000 1.185 44 Q HN 0.613 nan 8.270 nan 0.000 0.408 45 A N 1.937 124.823 122.820 0.109 0.000 3.100 45 A HA -0.235 4.085 4.320 0.000 0.000 0.268 45 A C 0.466 177.678 177.584 -0.620 0.000 1.227 45 A CA 1.927 53.783 52.037 -0.301 0.000 0.967 45 A CB -1.663 17.294 19.000 -0.071 0.000 1.066 45 A HN 0.642 nan 8.150 nan 0.000 0.787 46 T N -1.448 112.767 114.554 -0.565 0.000 2.901 46 T HA 0.640 4.990 4.350 0.000 0.000 0.293 46 T C -0.979 173.563 174.700 -0.263 0.000 1.084 46 T CA 0.178 62.068 62.100 -0.350 0.000 1.008 46 T CB 1.689 70.465 68.868 -0.153 0.000 1.170 46 T HN 0.646 nan 8.240 nan 0.000 0.509 47 E N 1.911 122.002 120.200 -0.182 0.000 2.343 47 E HA 0.241 4.591 4.350 0.000 0.000 0.288 47 E C -1.486 175.029 176.600 -0.141 0.000 0.907 47 E CA -0.625 55.709 56.400 -0.111 0.000 0.792 47 E CB 0.925 30.580 29.700 -0.076 0.000 1.275 47 E HN 0.440 nan 8.360 nan 0.000 0.402 48 N N 5.314 123.947 118.700 -0.112 0.000 2.426 48 N HA 0.378 5.118 4.740 0.000 0.000 0.257 48 N C -0.435 175.005 175.510 -0.117 0.000 1.002 48 N CA -0.124 52.854 53.050 -0.121 0.000 0.942 48 N CB 0.950 39.391 38.487 -0.075 0.000 1.112 48 N HN 0.484 nan 8.380 nan 0.000 0.499 49 I N -0.953 119.536 120.570 -0.135 0.000 2.846 49 I HA 0.567 4.737 4.170 0.000 0.000 0.307 49 I C -0.524 175.561 176.117 -0.053 0.000 1.053 49 I CA -0.955 60.279 61.300 -0.111 0.000 1.050 49 I CB 2.206 40.105 38.000 -0.168 0.000 1.239 49 I HN -0.126 nan 8.210 nan 0.000 0.439 50 K N 5.175 125.580 120.400 0.008 0.000 2.307 50 K HA 0.592 4.912 4.320 0.000 0.000 0.263 50 K C -1.022 175.601 176.600 0.039 0.000 0.973 50 K CA -0.430 55.882 56.287 0.042 0.000 0.846 50 K CB 2.192 34.748 32.500 0.093 0.000 1.100 50 K HN 0.635 nan 8.250 nan 0.000 0.438 51 I N 2.520 123.107 120.570 0.027 0.000 2.339 51 I HA 0.173 4.343 4.170 0.000 0.000 0.290 51 I C -0.040 176.103 176.117 0.043 0.000 0.994 51 I CA -0.482 60.839 61.300 0.034 0.000 1.191 51 I CB 1.728 39.750 38.000 0.036 0.000 1.343 51 I HN 0.294 nan 8.210 nan 0.000 0.458 52 T N 7.455 122.033 114.554 0.040 0.000 2.756 52 T HA 0.575 4.926 4.350 0.000 0.000 0.290 52 T C -0.102 174.621 174.700 0.037 0.000 0.985 52 T CA -0.272 61.849 62.100 0.035 0.000 0.955 52 T CB 0.747 69.628 68.868 0.021 0.000 0.930 52 T HN 0.276 nan 8.240 nan 0.000 0.451 53 I N 4.124 124.719 120.570 0.042 0.000 2.389 53 I HA 0.441 4.612 4.170 0.000 0.000 0.288 53 I C -0.776 175.362 176.117 0.036 0.000 0.999 53 I CA -0.995 60.330 61.300 0.041 0.000 1.129 53 I CB 1.620 39.650 38.000 0.049 0.000 1.288 53 I HN 0.320 nan 8.210 nan 0.000 0.444 54 L N 6.489 127.730 121.223 0.029 0.000 2.329 54 L HA 0.978 5.319 4.340 0.000 0.000 0.279 54 L C 0.031 176.915 176.870 0.023 0.000 1.014 54 L CA 0.398 55.252 54.840 0.024 0.000 0.814 54 L CB 1.463 43.533 42.059 0.018 0.000 1.257 54 L HN 0.759 nan 8.230 nan 0.000 0.424 55 G N 3.454 112.267 108.800 0.022 0.000 2.435 55 G HA2 0.146 4.106 3.960 0.000 0.000 0.296 55 G HA3 0.146 4.106 3.960 0.000 0.000 0.296 55 G C -1.947 172.965 174.900 0.019 0.000 1.240 55 G CA -0.733 44.379 45.100 0.020 0.000 0.872 55 G HN 0.721 nan 8.290 nan 0.000 0.480 56 N N 0.105 118.816 118.700 0.018 0.000 2.296 56 N HA 0.298 5.038 4.740 0.000 0.000 0.294 56 N C 0.081 175.603 175.510 0.019 0.000 1.033 56 N CA -0.301 52.759 53.050 0.017 0.000 0.839 56 N CB 1.535 40.030 38.487 0.013 0.000 1.395 56 N HN 0.650 nan 8.380 nan 0.000 0.479 57 N N 2.540 121.252 118.700 0.020 0.000 2.699 57 N HA -0.198 4.542 4.740 0.000 0.000 0.256 57 N C -1.018 174.509 175.510 0.030 0.000 0.993 57 N CA 0.459 53.522 53.050 0.022 0.000 0.759 57 N CB -1.183 37.314 38.487 0.017 0.000 0.906 57 N HN 0.519 nan 8.380 nan 0.000 0.541 58 L N -0.343 120.902 121.223 0.037 0.000 2.483 58 L HA 0.085 4.425 4.340 0.000 0.000 0.276 58 L C 0.931 177.840 176.870 0.064 0.000 1.213 58 L CA 0.115 54.984 54.840 0.048 0.000 0.843 58 L CB 0.218 42.312 42.059 0.058 0.000 1.107 58 L HN 0.286 nan 8.230 nan 0.000 0.487 59 D N 0.984 121.420 120.400 0.059 0.000 2.428 59 D HA 0.022 4.662 4.640 0.000 0.000 0.221 59 D C 0.520 176.880 176.300 0.101 0.000 1.123 59 D CA -0.324 53.719 54.000 0.072 0.000 0.869 59 D CB 0.657 41.481 40.800 0.039 0.000 1.032 59 D HN 0.417 nan 8.370 nan 0.000 0.506 60 Y N 4.355 124.662 120.300 0.011 0.000 2.053 60 Y HA -0.261 4.289 4.550 0.000 0.000 0.277 60 Y C 1.702 177.610 175.900 0.015 0.000 1.159 60 Y CA 1.847 59.956 58.100 0.014 0.000 1.125 60 Y CB 0.200 38.669 38.460 0.014 0.000 0.969 60 Y HN 0.398 nan 8.280 nan 0.000 0.492 61 E N 0.291 120.526 120.200 0.059 0.000 2.097 61 E HA -0.316 4.034 4.350 0.000 0.000 0.196 61 E C 2.191 178.733 176.600 -0.097 0.000 1.000 61 E CA 1.738 58.109 56.400 -0.047 0.000 0.804 61 E CB -0.569 29.157 29.700 0.043 0.000 0.740 61 E HN 0.740 nan 8.360 nan 0.000 0.454 62 Q N -0.024 119.744 119.800 -0.053 0.000 2.224 62 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 62 Q C 2.205 178.156 176.000 -0.081 0.000 0.970 62 Q CA 0.729 56.501 55.803 -0.051 0.000 0.865 62 Q CB 0.039 28.765 28.738 -0.021 0.000 0.922 62 Q HN 0.282 nan 8.270 nan 0.000 0.445 63 I N 0.386 120.887 120.570 -0.114 0.000 2.235 63 I HA -0.223 3.947 4.170 0.000 0.000 0.241 63 I C 2.526 178.541 176.117 -0.170 0.000 1.085 63 I CA 1.026 62.255 61.300 -0.119 0.000 1.378 63 I CB -0.265 37.675 38.000 -0.100 0.000 1.076 63 I HN 0.170 nan 8.210 nan 0.000 0.415 64 K N 1.247 121.456 120.400 -0.318 0.000 2.103 64 K HA -0.168 4.152 4.320 0.000 0.000 0.207 64 K C 2.062 178.571 176.600 -0.152 0.000 1.048 64 K CA 1.640 57.750 56.287 -0.294 0.000 0.930 64 K CB -0.345 31.873 32.500 -0.470 0.000 0.716 64 K HN 0.379 nan 8.250 nan 0.000 0.444 65 G N 0.737 109.457 108.800 -0.134 0.000 2.433 65 G HA2 -0.232 3.729 3.960 0.000 0.000 0.216 65 G HA3 -0.232 3.729 3.960 0.000 0.000 0.216 65 G C 1.496 176.345 174.900 -0.085 0.000 1.186 65 G CA 1.013 46.061 45.100 -0.087 0.000 0.779 65 G HN 0.194 nan 8.290 nan 0.000 0.543 66 V N 1.485 121.345 119.914 -0.090 0.000 2.231 66 V HA -0.247 3.873 4.120 0.000 0.000 0.248 66 V C 2.836 178.850 176.094 -0.133 0.000 1.054 66 V CA 1.987 64.223 62.300 -0.107 0.000 1.015 66 V CB -0.576 31.192 31.823 -0.093 0.000 0.638 66 V HN 0.424 nan 8.190 nan 0.000 0.444 67 I N -0.060 120.463 120.570 -0.079 0.000 2.113 67 I HA -0.329 3.841 4.170 0.000 0.000 0.242 67 I C 2.603 178.712 176.117 -0.013 0.000 1.064 67 I CA 2.119 63.416 61.300 -0.004 0.000 1.320 67 I CB -0.637 37.416 38.000 0.089 0.000 1.028 67 I HN 0.451 nan 8.210 nan 0.000 0.406 68 E N 0.437 120.623 120.200 -0.024 0.000 2.110 68 E HA -0.148 4.202 4.350 0.000 0.000 0.193 68 E C 0.604 177.179 176.600 -0.042 0.000 0.988 68 E CA 0.649 57.041 56.400 -0.014 0.000 0.804 68 E CB -0.205 29.485 29.700 -0.018 0.000 0.745 68 E HN 0.494 nan 8.360 nan 0.000 0.458 72 G N -0.369 108.542 108.800 0.185 0.000 2.504 72 G HA2 0.633 4.593 3.960 0.000 0.000 0.288 72 G HA3 0.633 4.593 3.960 0.000 0.000 0.288 72 G C -0.952 174.004 174.900 0.093 0.000 1.182 72 G CA -0.423 44.798 45.100 0.203 0.000 0.894 72 G HN 0.936 nan 8.290 nan 0.000 0.521 73 V N 1.395 121.338 119.914 0.049 0.000 2.808 73 V HA 0.504 4.624 4.120 0.000 0.000 0.308 73 V C -0.708 175.414 176.094 0.048 0.000 1.099 73 V CA -0.945 61.389 62.300 0.057 0.000 0.920 73 V CB 1.883 33.760 31.823 0.090 0.000 1.014 73 V HN 0.633 nan 8.190 nan 0.000 0.425 74 I N 6.493 127.118 120.570 0.091 0.000 2.337 74 I HA 0.348 4.518 4.170 0.000 0.000 0.291 74 I C 1.114 177.361 176.117 0.216 0.000 1.046 74 I CA -0.084 61.284 61.300 0.113 0.000 1.324 74 I CB 0.821 38.889 38.000 0.114 0.000 1.409 74 I HN 0.778 nan 8.210 nan 0.000 0.494 75 H N 3.455 122.549 119.070 0.039 0.000 2.384 75 H HA 0.049 4.606 4.556 0.000 0.000 0.300 75 H C 0.649 176.001 175.328 0.039 0.000 1.057 75 H CA 0.418 56.486 56.048 0.032 0.000 1.370 75 H CB 0.630 30.403 29.762 0.018 0.000 1.417 75 H HN 0.664 nan 8.280 nan 0.000 0.527 76 S N -0.213 115.593 115.700 0.177 0.000 2.565 76 S HA 0.323 4.793 4.470 0.000 0.000 0.269 76 S C -1.130 173.531 174.600 0.102 0.000 1.153 76 S CA -1.038 57.229 58.200 0.112 0.000 0.835 76 S CB 2.166 65.417 63.200 0.085 0.000 1.122 76 S HN -0.083 nan 8.310 nan 0.000 0.462 77 V N 3.067 123.028 119.914 0.078 0.000 2.304 77 V HA 0.315 4.435 4.120 0.000 0.000 0.269 77 V C -0.066 176.051 176.094 0.039 0.000 1.036 77 V CA -0.333 62.007 62.300 0.067 0.000 0.840 77 V CB 0.747 32.587 31.823 0.028 0.000 1.036 77 V HN 0.958 nan 8.190 nan 0.000 0.466 78 D N 2.881 123.306 120.400 0.042 0.000 2.213 78 D HA 0.041 4.681 4.640 0.000 0.000 0.205 78 D C 0.813 177.124 176.300 0.017 0.000 0.961 78 D CA 0.914 54.931 54.000 0.028 0.000 0.853 78 D CB 0.695 41.514 40.800 0.031 0.000 0.967 78 D HN 0.708 nan 8.370 nan 0.000 0.496 79 E N -0.180 120.031 120.200 0.019 0.000 2.354 79 E HA 0.391 4.741 4.350 0.000 0.000 0.283 79 E C -1.886 174.720 176.600 0.011 0.000 0.938 79 E CA -0.513 55.893 56.400 0.010 0.000 0.777 79 E CB 2.108 31.813 29.700 0.009 0.000 1.222 79 E HN -0.288 nan 8.360 nan 0.000 0.423 80 V N 3.111 123.026 119.914 0.001 0.000 2.709 80 V HA 0.529 4.649 4.120 0.000 0.000 0.308 80 V C -0.682 175.411 176.094 -0.002 0.000 1.062 80 V CA -0.813 61.486 62.300 -0.002 0.000 0.901 80 V CB 1.815 33.624 31.823 -0.023 0.000 1.003 80 V HN 0.511 nan 8.190 nan 0.000 0.425 81 V N 3.160 123.077 119.914 0.004 0.000 2.531 81 V HA 0.929 5.049 4.120 0.000 0.000 0.301 81 V C 0.081 176.177 176.094 0.004 0.000 1.034 81 V CA -0.279 62.023 62.300 0.003 0.000 0.865 81 V CB 1.634 33.460 31.823 0.006 0.000 0.995 81 V HN 1.114 nan 8.190 nan 0.000 0.424 82 A N 3.226 126.046 122.820 0.001 0.000 2.498 82 A HA 1.071 5.391 4.320 0.000 0.000 0.298 82 A C 0.086 177.671 177.584 0.001 0.000 1.075 82 A CA 0.008 52.046 52.037 0.001 0.000 0.714 82 A CB 2.033 21.032 19.000 -0.003 0.000 1.299 82 A HN 2.064 nan 8.150 nan 0.000 0.407 83 G N 0.373 109.174 108.800 0.003 0.000 2.298 83 G HA2 0.055 4.015 3.960 0.000 0.000 0.309 83 G HA3 0.055 4.015 3.960 0.000 0.000 0.309 83 G C 0.087 174.989 174.900 0.004 0.000 1.279 83 G CA 0.046 45.147 45.100 0.002 0.000 1.042 83 G HN 0.748 nan 8.290 nan 0.000 0.480 84 K N -0.718 119.683 120.400 0.003 0.000 2.242 84 K HA 0.364 4.684 4.320 0.000 0.000 0.200 84 K C 0.981 177.583 176.600 0.003 0.000 1.050 84 K CA 0.595 56.884 56.287 0.004 0.000 0.981 84 K CB 0.697 33.199 32.500 0.003 0.000 0.795 84 K HN 0.384 nan 8.250 nan 0.000 0.477 85 I N 2.526 123.097 120.570 0.003 0.000 2.412 85 I HA 0.168 4.338 4.170 0.000 0.000 0.296 85 I C -0.155 175.963 176.117 0.002 0.000 0.987 85 I CA -1.021 60.281 61.300 0.002 0.000 1.180 85 I CB 1.680 39.681 38.000 0.001 0.000 1.340 85 I HN -0.063 nan 8.210 nan 0.000 0.455 86 I N 6.691 127.262 120.570 0.003 0.000 2.436 86 I HA 0.115 4.285 4.170 0.000 0.000 0.289 86 I C 0.101 176.219 176.117 0.001 0.000 1.083 86 I CA 0.008 61.310 61.300 0.003 0.000 1.372 86 I CB 0.551 38.553 38.000 0.003 0.000 1.408 86 I HN 0.134 nan 8.210 nan 0.000 0.516 87 V N 7.055 126.969 119.914 0.001 0.000 2.435 87 V HA 0.301 4.421 4.120 0.000 0.000 0.290 87 V C 0.441 176.534 176.094 -0.001 0.000 1.030 87 V CA -0.830 61.470 62.300 -0.001 0.000 0.881 87 V CB 1.833 33.655 31.823 -0.001 0.000 0.983 87 V HN 0.598 nan 8.190 nan 0.000 0.445 88 E N 1.688 121.887 120.200 -0.002 0.000 2.283 88 E HA 0.344 4.694 4.350 0.000 0.000 0.267 88 E C -0.107 176.491 176.600 -0.003 0.000 1.045 88 E CA -0.338 56.060 56.400 -0.003 0.000 0.884 88 E CB 1.748 31.446 29.700 -0.004 0.000 1.106 88 E HN 0.549 nan 8.360 nan 0.000 0.408 89 S N 0.708 116.406 115.700 -0.004 0.000 2.549 89 S HA 0.170 4.640 4.470 0.000 0.000 0.279 89 S C 0.289 174.887 174.600 -0.004 0.000 1.321 89 S CA -0.570 57.628 58.200 -0.004 0.000 1.054 89 S CB 0.326 63.524 63.200 -0.004 0.000 0.899 89 S HN 0.255 nan 8.310 nan 0.000 0.497 90 V N 0.000 119.912 119.914 -0.004 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 90 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556