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 2pwc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.102 120.913 119.800 0.019 0.000 2.333 2 Q HA 0.658 5.007 4.340 0.015 0.000 0.265 2 Q C -1.173 174.841 176.000 0.022 0.000 0.989 2 Q CA -0.640 55.173 55.803 0.017 0.000 0.842 2 Q CB 1.018 29.770 28.738 0.023 0.000 1.262 2 Q HN 0.414 nan 8.270 nan 0.000 0.451 3 I N 2.998 123.576 120.570 0.014 0.000 2.362 3 I HA 0.214 4.393 4.170 0.015 0.000 0.289 3 I C 0.423 176.549 176.117 0.015 0.000 0.994 3 I CA -0.600 60.711 61.300 0.019 0.000 1.158 3 I CB 2.003 40.008 38.000 0.008 0.000 1.315 3 I HN 0.569 nan 8.210 nan 0.000 0.451 4 T N 5.883 120.460 114.554 0.038 0.000 2.860 4 T HA 0.333 4.692 4.350 0.015 0.000 0.299 4 T C 0.633 175.328 174.700 -0.007 0.000 1.045 4 T CA 0.113 62.232 62.100 0.032 0.000 1.071 4 T CB 0.451 69.419 68.868 0.165 0.000 0.985 4 T HN 0.490 nan 8.240 nan 0.000 0.537 5 L N 3.071 124.223 121.223 -0.118 0.000 2.910 5 L HA 0.288 4.637 4.340 0.015 0.000 0.252 5 L C 1.183 177.996 176.870 -0.095 0.000 1.195 5 L CA -0.410 54.364 54.840 -0.110 0.000 1.003 5 L CB 0.019 41.986 42.059 -0.154 0.000 1.328 5 L HN 0.782 nan 8.230 nan 0.000 0.540 6 W N 0.863 122.157 121.300 -0.010 0.000 2.363 6 W HA -0.129 4.539 4.660 0.013 0.000 0.296 6 W C 1.070 177.583 176.519 -0.010 0.000 1.212 6 W CA 0.345 57.684 57.345 -0.010 0.000 1.260 6 W CB 0.160 29.616 29.460 -0.007 0.000 1.131 6 W HN 0.206 nan 8.180 nan 0.000 0.530 7 Q N -1.153 118.778 119.800 0.219 0.000 2.496 7 Q HA 0.358 4.707 4.340 0.015 0.000 0.286 7 Q C -0.317 175.721 176.000 0.064 0.000 1.103 7 Q CA -0.963 54.912 55.803 0.120 0.000 0.813 7 Q CB 0.819 29.617 28.738 0.100 0.000 1.444 7 Q HN -0.143 nan 8.270 nan 0.000 0.443 8 R N 2.132 122.656 120.500 0.041 0.000 2.538 8 R HA 0.081 4.430 4.340 0.015 0.000 0.282 8 R C -1.908 174.404 176.300 0.020 0.000 1.009 8 R CA -0.887 55.225 56.100 0.020 0.000 1.063 8 R CB -0.153 30.155 30.300 0.013 0.000 0.945 8 R HN 0.386 nan 8.270 nan 0.000 0.414 9 P HA 0.080 nan 4.420 nan 0.000 0.252 9 P C -0.659 176.643 177.300 0.004 0.000 1.727 9 P CA 0.173 63.277 63.100 0.007 0.000 1.134 9 P CB 0.160 31.858 31.700 -0.003 0.000 1.876 10 L N 3.633 124.861 121.223 0.009 0.000 2.292 10 L HA 0.468 4.817 4.340 0.015 0.000 0.284 10 L C 0.877 177.752 176.870 0.008 0.000 1.065 10 L CA -0.771 54.073 54.840 0.006 0.000 0.806 10 L CB 1.571 43.635 42.059 0.008 0.000 1.175 10 L HN 0.145 nan 8.230 nan 0.000 0.431 11 V N -0.428 119.489 119.914 0.005 0.000 3.102 11 V HA 0.620 4.749 4.120 0.015 0.000 0.312 11 V C -0.116 175.982 176.094 0.007 0.000 1.135 11 V CA -0.640 61.664 62.300 0.008 0.000 1.022 11 V CB 1.967 33.794 31.823 0.006 0.000 1.056 11 V HN 0.620 nan 8.190 nan 0.000 0.436 12 T N 4.023 118.584 114.554 0.011 0.000 2.845 12 T HA 0.703 5.062 4.350 0.015 0.000 0.288 12 T C -0.014 174.693 174.700 0.012 0.000 0.980 12 T CA 0.032 62.137 62.100 0.010 0.000 1.071 12 T CB 0.679 69.553 68.868 0.011 0.000 0.941 12 T HN 0.960 nan 8.240 nan 0.000 0.487 13 I N -0.332 120.242 120.570 0.006 0.000 3.002 13 I HA 0.790 4.969 4.170 0.015 0.000 0.310 13 I C -0.856 175.263 176.117 0.002 0.000 1.087 13 I CA -1.326 59.978 61.300 0.007 0.000 1.017 13 I CB 2.389 40.390 38.000 0.003 0.000 1.226 13 I HN 0.418 nan 8.210 nan 0.000 0.443 14 K N 4.481 124.883 120.400 0.003 0.000 2.426 14 K HA 0.713 5.042 4.320 0.015 0.000 0.254 14 K C -1.993 174.602 176.600 -0.008 0.000 0.936 14 K CA -0.671 55.614 56.287 -0.004 0.000 0.801 14 K CB 2.357 34.857 32.500 -0.001 0.000 1.139 14 K HN 0.850 nan 8.250 nan 0.000 0.424 15 I N 2.654 123.213 120.570 -0.018 0.000 2.680 15 I HA 0.334 4.513 4.170 0.015 0.000 0.291 15 I C 0.290 176.383 176.117 -0.040 0.000 1.244 15 I CA 0.084 61.367 61.300 -0.028 0.000 1.042 15 I CB 1.871 39.850 38.000 -0.035 0.000 1.277 15 I HN 0.904 nan 8.210 nan 0.000 0.423 16 G N 4.535 113.308 108.800 -0.044 0.000 2.258 16 G HA2 -0.136 3.833 3.960 0.015 0.000 0.274 16 G HA3 -0.136 3.833 3.960 0.015 0.000 0.274 16 G C 1.065 175.944 174.900 -0.036 0.000 1.021 16 G CA 0.628 45.698 45.100 -0.051 0.000 0.798 16 G HN 2.162 nan 8.290 nan 0.000 0.507 17 G N -2.133 106.652 108.800 -0.026 0.000 2.159 17 G HA2 -0.236 3.733 3.960 0.015 0.000 0.256 17 G HA3 -0.236 3.733 3.960 0.015 0.000 0.256 17 G C 0.156 175.045 174.900 -0.019 0.000 0.977 17 G CA 1.083 46.172 45.100 -0.019 0.000 0.652 17 G HN 1.184 nan 8.290 nan 0.000 0.531 18 Q N -0.577 119.209 119.800 -0.023 0.000 2.312 18 Q HA 0.706 5.055 4.340 0.015 0.000 0.263 18 Q C 0.038 176.028 176.000 -0.017 0.000 0.995 18 Q CA -0.770 55.020 55.803 -0.021 0.000 0.853 18 Q CB 1.981 30.702 28.738 -0.029 0.000 1.300 18 Q HN 0.320 nan 8.270 nan 0.000 0.448 19 L N 2.680 123.896 121.223 -0.013 0.000 2.305 19 L HA 0.457 4.806 4.340 0.015 0.000 0.281 19 L C -0.225 176.639 176.870 -0.010 0.000 1.085 19 L CA -0.027 54.807 54.840 -0.009 0.000 0.813 19 L CB 0.599 42.655 42.059 -0.006 0.000 1.157 19 L HN 0.439 nan 8.230 nan 0.000 0.436 20 K N 2.388 122.782 120.400 -0.009 0.000 2.512 20 K HA 0.375 4.704 4.320 0.015 0.000 0.263 20 K C -1.258 175.338 176.600 -0.006 0.000 0.966 20 K CA -0.895 55.386 56.287 -0.010 0.000 0.851 20 K CB 2.768 35.259 32.500 -0.015 0.000 1.395 20 K HN 0.440 nan 8.250 nan 0.000 0.440 21 E N 1.140 121.336 120.200 -0.006 0.000 2.249 21 E HA 0.558 4.917 4.350 0.015 0.000 0.280 21 E C -1.507 175.090 176.600 -0.005 0.000 1.016 21 E CA -0.541 55.857 56.400 -0.003 0.000 0.830 21 E CB 1.280 30.979 29.700 -0.002 0.000 1.081 21 E HN 0.626 nan 8.360 nan 0.000 0.395 22 A N 3.969 126.787 122.820 -0.004 0.000 2.572 22 A HA 0.458 4.787 4.320 0.015 0.000 0.295 22 A C -1.766 175.815 177.584 -0.005 0.000 1.072 22 A CA -0.788 51.245 52.037 -0.006 0.000 0.691 22 A CB 1.343 20.339 19.000 -0.006 0.000 1.291 22 A HN 0.566 nan 8.150 nan 0.000 0.404 23 L N 1.740 122.959 121.223 -0.007 0.000 2.290 23 L HA 0.488 4.837 4.340 0.015 0.000 0.284 23 L C -0.514 176.350 176.870 -0.010 0.000 1.078 23 L CA -0.203 54.632 54.840 -0.008 0.000 0.815 23 L CB 0.490 42.544 42.059 -0.010 0.000 1.162 23 L HN 0.569 nan 8.230 nan 0.000 0.435 24 L N 5.192 126.408 121.223 -0.011 0.000 2.407 24 L HA 0.244 4.593 4.340 0.015 0.000 0.282 24 L C -0.244 176.616 176.870 -0.016 0.000 1.110 24 L CA 0.050 54.881 54.840 -0.015 0.000 0.863 24 L CB 0.105 42.153 42.059 -0.019 0.000 1.207 24 L HN 0.567 nan 8.230 nan 0.000 0.454 25 D N 2.247 122.638 120.400 -0.016 0.000 2.454 25 D HA 0.110 4.759 4.640 0.015 0.000 0.247 25 D C 1.125 177.415 176.300 -0.016 0.000 1.129 25 D CA -0.366 53.624 54.000 -0.017 0.000 0.877 25 D CB 1.594 42.383 40.800 -0.018 0.000 1.082 25 D HN 0.577 nan 8.370 nan 0.000 0.537 26 T N -0.159 114.385 114.554 -0.016 0.000 3.072 26 T HA 0.049 4.408 4.350 0.015 0.000 0.266 26 T C 1.717 176.410 174.700 -0.012 0.000 1.127 26 T CA 0.679 62.772 62.100 -0.012 0.000 1.107 26 T CB 0.163 69.025 68.868 -0.009 0.000 0.910 26 T HN 0.298 nan 8.240 nan 0.000 0.513 27 G N 1.031 109.821 108.800 -0.017 0.000 2.551 27 G HA2 0.421 4.390 3.960 0.015 0.000 0.216 27 G HA3 0.421 4.390 3.960 0.015 0.000 0.216 27 G C 0.648 175.537 174.900 -0.019 0.000 1.137 27 G CA 0.057 45.146 45.100 -0.019 0.000 0.798 27 G HN 0.798 nan 8.290 nan 0.000 0.536 28 A N 0.923 123.732 122.820 -0.018 0.000 2.347 28 A HA 0.438 4.767 4.320 0.015 0.000 0.287 28 A C 0.894 178.474 177.584 -0.008 0.000 1.199 28 A CA -0.316 51.711 52.037 -0.017 0.000 0.851 28 A CB 0.440 19.430 19.000 -0.017 0.000 1.118 28 A HN 0.126 nan 8.150 nan 0.000 0.525 29 D N 1.170 121.568 120.400 -0.004 0.000 2.178 29 D HA -0.055 4.594 4.640 0.015 0.000 0.202 29 D C -0.052 176.254 176.300 0.009 0.000 0.974 29 D CA 1.448 55.451 54.000 0.005 0.000 0.841 29 D CB 0.221 41.027 40.800 0.010 0.000 0.953 29 D HN 0.624 nan 8.370 nan 0.000 0.478 30 D N -0.275 120.130 120.400 0.008 0.000 2.419 30 D HA 0.213 4.862 4.640 0.015 0.000 0.234 30 D C -0.315 175.992 176.300 0.011 0.000 1.014 30 D CA -0.346 53.664 54.000 0.016 0.000 0.919 30 D CB 1.721 42.535 40.800 0.024 0.000 1.366 30 D HN -0.273 nan 8.370 nan 0.000 0.490 31 T N 0.694 115.258 114.554 0.018 0.000 2.794 31 T HA 0.397 4.756 4.350 0.015 0.000 0.296 31 T C -0.009 174.702 174.700 0.018 0.000 0.949 31 T CA -0.330 61.779 62.100 0.014 0.000 1.101 31 T CB 0.617 69.496 68.868 0.017 0.000 0.905 31 T HN 0.069 nan 8.240 nan 0.000 0.516 32 V N 5.475 125.394 119.914 0.008 0.000 2.569 32 V HA 0.512 4.641 4.120 0.015 0.000 0.301 32 V C -0.397 175.696 176.094 -0.002 0.000 1.044 32 V CA -0.889 61.416 62.300 0.008 0.000 0.874 32 V CB 1.481 33.304 31.823 0.001 0.000 1.002 32 V HN 0.719 nan 8.190 nan 0.000 0.424 33 L N 3.257 124.479 121.223 -0.003 0.000 2.319 33 L HA 0.621 4.970 4.340 0.015 0.000 0.267 33 L C 0.642 177.500 176.870 -0.020 0.000 1.011 33 L CA -0.817 54.014 54.840 -0.015 0.000 0.818 33 L CB 2.090 44.134 42.059 -0.024 0.000 1.316 33 L HN 0.840 nan 8.230 nan 0.000 0.432 34 E N 0.802 120.988 120.200 -0.023 0.000 2.447 34 E HA 0.033 4.392 4.350 0.015 0.000 0.259 34 E C -0.700 175.879 176.600 -0.035 0.000 1.196 34 E CA -0.684 55.700 56.400 -0.026 0.000 0.995 34 E CB 0.527 30.213 29.700 -0.023 0.000 0.974 34 E HN 0.332 nan 8.360 nan 0.000 0.465 35 E N 1.194 121.372 120.200 -0.037 0.000 2.465 35 E HA 0.021 4.380 4.350 0.015 0.000 0.260 35 E C 0.130 176.696 176.600 -0.056 0.000 0.980 35 E CA 0.719 57.090 56.400 -0.048 0.000 0.927 35 E CB 0.358 30.031 29.700 -0.045 0.000 0.934 35 E HN 0.512 nan 8.360 nan 0.000 0.459 36 M N -0.784 118.769 119.600 -0.077 0.000 2.833 36 M HA 0.359 4.848 4.480 0.015 0.000 0.270 36 M C -0.752 175.472 176.300 -0.127 0.000 1.209 36 M CA -1.030 54.215 55.300 -0.091 0.000 0.826 36 M CB 1.813 34.355 32.600 -0.096 0.000 1.657 36 M HN 0.201 nan 8.290 nan 0.000 0.492 37 S N 1.286 116.912 115.700 -0.123 0.000 2.508 37 S HA 0.837 5.316 4.470 0.015 0.000 0.284 37 S C -0.928 173.531 174.600 -0.236 0.000 1.192 37 S CA -0.599 57.515 58.200 -0.143 0.000 1.070 37 S CB 0.859 64.015 63.200 -0.073 0.000 1.004 37 S HN 0.700 nan 8.310 nan 0.000 0.493 38 L N 3.004 123.993 121.223 -0.391 0.000 2.371 38 L HA 0.635 4.984 4.340 0.015 0.000 0.262 38 L C -2.284 174.458 176.870 -0.212 0.000 1.006 38 L CA -2.442 52.119 54.840 -0.464 0.000 0.818 38 L CB 2.516 44.006 42.059 -0.948 0.000 1.354 38 L HN 0.572 nan 8.230 nan 0.000 0.415 39 P HA 0.427 nan 4.420 nan 0.000 0.277 39 P C -0.021 177.395 177.300 0.194 0.000 1.240 39 P CA 0.246 63.384 63.100 0.063 0.000 0.798 39 P CB 1.401 33.121 31.700 0.033 0.000 0.979 40 G N -0.688 108.242 108.800 0.218 0.000 2.582 40 G HA2 0.220 4.189 3.960 0.015 0.000 0.222 40 G HA3 0.220 4.189 3.960 0.015 0.000 0.222 40 G C -0.258 174.813 174.900 0.286 0.000 1.311 40 G CA -0.325 44.908 45.100 0.221 0.000 0.915 40 G HN 0.718 nan 8.290 nan 0.000 0.528 41 R N -0.461 120.139 120.500 0.167 0.000 2.615 41 R HA 0.717 5.066 4.340 0.015 0.000 0.270 41 R C 0.520 176.837 176.300 0.028 0.000 1.081 41 R CA 0.857 56.988 56.100 0.050 0.000 1.154 41 R CB 0.381 30.656 30.300 -0.043 0.000 1.063 41 R HN 1.997 nan 8.270 nan 0.000 0.519 42 W N 0.147 121.290 121.300 -0.263 0.000 3.047 42 W HA 0.654 5.323 4.660 0.015 0.000 0.341 42 W C -1.172 175.190 176.519 -0.262 0.000 1.225 42 W CA -1.034 56.026 57.345 -0.475 0.000 1.150 42 W CB 1.137 29.969 29.460 -1.046 0.000 1.470 42 W HN 0.858 nan 8.180 nan 0.000 0.578 43 K N 1.060 121.487 120.400 0.045 0.000 2.508 43 K HA 0.589 4.918 4.320 0.015 0.000 0.260 43 K C -2.989 173.769 176.600 0.263 0.000 0.949 43 K CA -1.790 54.472 56.287 -0.042 0.000 0.834 43 K CB 2.657 35.099 32.500 -0.097 0.000 1.365 43 K HN 0.027 nan 8.250 nan 0.000 0.437 44 P HA 0.161 nan 4.420 nan 0.000 0.274 44 P C -1.291 176.086 177.300 0.129 0.000 1.231 44 P CA -0.244 63.006 63.100 0.251 0.000 0.790 44 P CB 1.064 32.900 31.700 0.226 0.000 0.951 45 K N 1.696 122.166 120.400 0.117 0.000 2.532 45 K HA 0.547 4.876 4.320 0.015 0.000 0.265 45 K C -1.246 175.416 176.600 0.103 0.000 0.948 45 K CA -0.791 55.553 56.287 0.094 0.000 0.842 45 K CB 1.907 34.459 32.500 0.087 0.000 1.392 45 K HN 0.408 nan 8.250 nan 0.000 0.436 46 M N 4.735 124.408 119.600 0.121 0.000 2.311 46 M HA 0.473 4.962 4.480 0.015 0.000 0.325 46 M C -0.558 175.905 176.300 0.272 0.000 1.061 46 M CA -0.953 54.462 55.300 0.191 0.000 0.957 46 M CB 1.522 34.228 32.600 0.177 0.000 1.646 46 M HN 0.542 nan 8.290 nan 0.000 0.434 47 I N -0.510 120.200 120.570 0.232 0.000 2.785 47 I HA 1.078 5.257 4.170 0.015 0.000 0.302 47 I C -0.393 175.575 176.117 -0.249 0.000 1.069 47 I CA -0.693 60.655 61.300 0.079 0.000 1.045 47 I CB 2.328 40.330 38.000 0.002 0.000 1.236 47 I HN 0.675 nan 8.210 nan 0.000 0.429 48 G N 1.519 109.854 108.800 -0.774 0.000 2.684 48 G HA2 0.824 4.793 3.960 0.015 0.000 0.290 48 G HA3 0.824 4.793 3.960 0.015 0.000 0.290 48 G C -1.064 173.365 174.900 -0.784 0.000 1.425 48 G CA -0.415 43.792 45.100 -1.488 0.000 0.822 48 G HN 1.162 nan 8.290 nan 0.000 0.482 49 G N -1.080 107.385 108.800 -0.559 0.000 2.510 49 G HA2 0.579 4.548 3.960 0.015 0.000 0.277 49 G HA3 0.579 4.548 3.960 0.015 0.000 0.277 49 G C -0.430 174.372 174.900 -0.163 0.000 1.223 49 G CA -0.174 44.765 45.100 -0.268 0.000 0.887 49 G HN 1.506 nan 8.290 nan 0.000 0.485 50 I N -0.579 119.935 120.570 -0.093 0.000 2.710 50 I HA 0.468 4.647 4.170 0.015 0.000 0.286 50 I C 1.174 177.262 176.117 -0.049 0.000 1.181 50 I CA 1.359 62.628 61.300 -0.051 0.000 1.430 50 I CB 0.945 38.925 38.000 -0.034 0.000 1.367 50 I HN 1.953 nan 8.210 nan 0.000 0.577 51 G N 3.006 111.794 108.800 -0.020 0.000 2.254 51 G HA2 0.109 4.078 3.960 0.015 0.000 0.225 51 G HA3 0.109 4.078 3.960 0.015 0.000 0.225 51 G C 0.777 175.683 174.900 0.010 0.000 1.003 51 G CA -0.183 44.911 45.100 -0.010 0.000 0.622 51 G HN 2.331 nan 8.290 nan 0.000 0.507 52 G N -1.195 107.604 108.800 -0.002 0.000 2.409 52 G HA2 0.390 4.359 3.960 0.015 0.000 0.421 52 G HA3 0.390 4.359 3.960 0.015 0.000 0.421 52 G C -0.618 174.267 174.900 -0.025 0.000 1.259 52 G CA -0.128 45.028 45.100 0.094 0.000 1.011 52 G HN 1.143 nan 8.290 nan 0.000 0.497 53 F N 0.479 120.432 119.950 0.005 0.000 2.507 53 F HA 0.824 5.361 4.527 0.016 0.000 0.327 53 F C 1.017 176.821 175.800 0.006 0.000 1.068 53 F CA -0.319 57.685 58.000 0.006 0.000 0.965 53 F CB 1.847 40.851 39.000 0.008 0.000 1.192 53 F HN 0.655 nan 8.300 nan 0.000 0.476 54 I N -0.788 119.873 120.570 0.152 0.000 2.892 54 I HA 0.560 4.739 4.170 0.015 0.000 0.306 54 I C -1.091 175.094 176.117 0.113 0.000 1.078 54 I CA -1.146 60.215 61.300 0.101 0.000 1.032 54 I CB 2.150 40.174 38.000 0.039 0.000 1.229 54 I HN 0.436 nan 8.210 nan 0.000 0.435 55 K N 3.841 124.289 120.400 0.081 0.000 2.234 55 K HA 0.652 4.981 4.320 0.015 0.000 0.282 55 K C -0.808 175.818 176.600 0.044 0.000 1.039 55 K CA -0.571 55.760 56.287 0.072 0.000 0.928 55 K CB 1.387 33.924 32.500 0.062 0.000 1.039 55 K HN 0.683 nan 8.250 nan 0.000 0.470 56 V N 0.798 120.741 119.914 0.049 0.000 3.102 56 V HA 0.623 4.752 4.120 0.015 0.000 0.312 56 V C -0.946 175.159 176.094 0.017 0.000 1.135 56 V CA -1.274 61.039 62.300 0.021 0.000 1.022 56 V CB 1.778 33.623 31.823 0.036 0.000 1.056 56 V HN 0.766 nan 8.190 nan 0.000 0.436 57 R N 1.560 122.030 120.500 -0.049 0.000 2.346 57 R HA 0.485 4.834 4.340 0.015 0.000 0.311 57 R C -0.666 175.647 176.300 0.022 0.000 0.983 57 R CA -0.453 55.587 56.100 -0.100 0.000 0.880 57 R CB 1.748 31.705 30.300 -0.571 0.000 1.100 57 R HN 0.889 nan 8.270 nan 0.000 0.453 58 Q N 3.433 123.271 119.800 0.062 0.000 2.331 58 Q HA 0.207 4.556 4.340 0.015 0.000 0.257 58 Q C -1.464 174.532 176.000 -0.007 0.000 0.957 58 Q CA -0.474 55.374 55.803 0.075 0.000 0.923 58 Q CB 0.739 29.526 28.738 0.082 0.000 1.212 58 Q HN 0.510 nan 8.270 nan 0.000 0.443 59 Y N 2.414 122.788 120.300 0.124 0.000 2.352 59 Y HA 0.324 4.883 4.550 0.015 0.000 0.339 59 Y C -0.117 175.830 175.900 0.078 0.000 0.992 59 Y CA -0.763 57.408 58.100 0.119 0.000 1.100 59 Y CB 1.437 39.951 38.460 0.089 0.000 1.192 59 Y HN 0.577 nan 8.280 nan 0.000 0.458 60 D N 1.895 122.414 120.400 0.198 0.000 2.326 60 D HA 0.200 4.849 4.640 0.015 0.000 0.251 60 D C -0.406 175.963 176.300 0.116 0.000 1.023 60 D CA -0.462 53.614 54.000 0.127 0.000 0.966 60 D CB 1.166 42.015 40.800 0.082 0.000 1.156 60 D HN 0.579 nan 8.370 nan 0.000 0.494 61 Q N -0.247 119.601 119.800 0.081 0.000 2.452 61 Q HA -0.165 4.184 4.340 0.015 0.000 0.318 61 Q C -0.532 175.506 176.000 0.062 0.000 1.386 61 Q CA 0.388 56.228 55.803 0.062 0.000 0.872 61 Q CB -0.983 27.787 28.738 0.054 0.000 1.151 61 Q HN 0.344 nan 8.270 nan 0.000 0.417 62 I N 0.488 121.095 120.570 0.062 0.000 2.392 62 I HA 0.493 4.672 4.170 0.015 0.000 0.295 62 I C 0.907 177.039 176.117 0.025 0.000 0.985 62 I CA -0.236 61.088 61.300 0.040 0.000 1.221 62 I CB 1.007 39.026 38.000 0.033 0.000 1.366 62 I HN 0.237 nan 8.210 nan 0.000 0.467 63 L N 7.340 128.572 121.223 0.015 0.000 2.305 63 L HA 0.736 5.085 4.340 0.015 0.000 0.281 63 L C -0.396 176.477 176.870 0.006 0.000 1.085 63 L CA -0.339 54.509 54.840 0.012 0.000 0.813 63 L CB 1.179 43.244 42.059 0.010 0.000 1.157 63 L HN 0.703 nan 8.230 nan 0.000 0.436 64 I N 0.998 121.575 120.570 0.012 0.000 2.722 64 I HA 0.630 4.809 4.170 0.015 0.000 0.295 64 I C -0.682 175.446 176.117 0.020 0.000 1.161 64 I CA -0.441 60.865 61.300 0.010 0.000 1.032 64 I CB 2.290 40.295 38.000 0.008 0.000 1.244 64 I HN 0.880 nan 8.210 nan 0.000 0.421 65 E N 7.608 127.820 120.200 0.019 0.000 2.158 65 E HA 0.524 4.883 4.350 0.015 0.000 0.271 65 E C -1.204 175.419 176.600 0.038 0.000 0.911 65 E CA -0.598 55.822 56.400 0.033 0.000 0.767 65 E CB 2.492 32.207 29.700 0.024 0.000 1.120 65 E HN 0.448 nan 8.360 nan 0.000 0.405 66 I N 2.178 122.785 120.570 0.062 0.000 2.420 66 I HA 0.157 4.336 4.170 0.015 0.000 0.282 66 I C -0.209 175.967 176.117 0.097 0.000 1.019 66 I CA -0.846 60.487 61.300 0.054 0.000 1.130 66 I CB 1.365 39.381 38.000 0.026 0.000 1.262 66 I HN 0.726 nan 8.210 nan 0.000 0.454 67 C N 5.475 124.822 119.300 0.078 0.000 4.235 67 C HA -0.174 4.295 4.460 0.015 0.000 0.301 67 C C 1.695 176.800 174.990 0.190 0.000 1.409 67 C CA 0.942 60.025 59.018 0.108 0.000 2.024 67 C CB -2.284 25.505 27.740 0.082 0.000 1.286 67 C HN 1.301 nan 8.230 nan 0.000 0.746 68 G N -0.977 107.891 108.800 0.114 0.000 2.205 68 G HA2 -0.260 3.709 3.960 0.015 0.000 0.261 68 G HA3 -0.260 3.709 3.960 0.015 0.000 0.261 68 G C -0.274 174.634 174.900 0.013 0.000 0.980 68 G CA 0.785 45.915 45.100 0.050 0.000 0.632 68 G HN 0.888 nan 8.290 nan 0.000 0.533 69 H N 1.145 120.217 119.070 0.002 0.000 2.517 69 H HA 0.654 5.212 4.556 0.004 0.000 0.317 69 H C 0.655 175.984 175.328 0.003 0.000 1.080 69 H CA 0.546 56.595 56.048 0.003 0.000 1.301 69 H CB 1.115 30.880 29.762 0.004 0.000 1.425 69 H HN 0.635 nan 8.280 nan 0.000 0.471 70 K N 1.619 122.068 120.400 0.082 0.000 2.249 70 K HA 0.777 5.106 4.320 0.015 0.000 0.280 70 K C -0.179 176.456 176.600 0.059 0.000 1.033 70 K CA -0.093 56.225 56.287 0.053 0.000 0.946 70 K CB 0.661 33.174 32.500 0.022 0.000 1.005 70 K HN 0.837 nan 8.250 nan 0.000 0.469 71 A N 1.252 124.099 122.820 0.045 0.000 2.566 71 A HA 0.870 5.199 4.320 0.015 0.000 0.292 71 A C -1.575 176.027 177.584 0.029 0.000 1.112 71 A CA -0.591 51.469 52.037 0.039 0.000 0.707 71 A CB 1.138 20.160 19.000 0.038 0.000 1.302 71 A HN 0.648 nan 8.150 nan 0.000 0.409 72 I N 0.050 120.637 120.570 0.028 0.000 2.545 72 I HA 0.800 4.979 4.170 0.015 0.000 0.292 72 I C 0.604 176.740 176.117 0.030 0.000 1.040 72 I CA 0.367 61.684 61.300 0.028 0.000 1.068 72 I CB 2.114 40.130 38.000 0.027 0.000 1.251 72 I HN 1.233 nan 8.210 nan 0.000 0.424 73 G N 2.402 111.224 108.800 0.036 0.000 2.321 73 G HA2 0.367 4.336 3.960 0.015 0.000 0.296 73 G HA3 0.367 4.336 3.960 0.015 0.000 0.296 73 G C -1.396 173.536 174.900 0.054 0.000 1.287 73 G CA -0.696 44.428 45.100 0.040 0.000 0.846 73 G HN 0.403 nan 8.290 nan 0.000 0.508 74 T N 0.260 114.849 114.554 0.058 0.000 2.884 74 T HA 0.522 4.881 4.350 0.015 0.000 0.298 74 T C -0.090 174.658 174.700 0.080 0.000 0.998 74 T CA 0.026 62.173 62.100 0.080 0.000 1.124 74 T CB 1.245 70.155 68.868 0.070 0.000 0.931 74 T HN 0.609 nan 8.240 nan 0.000 0.531 75 V N 5.004 124.987 119.914 0.114 0.000 2.588 75 V HA 0.468 4.597 4.120 0.015 0.000 0.304 75 V C -0.244 175.941 176.094 0.151 0.000 1.042 75 V CA -0.919 61.440 62.300 0.097 0.000 0.877 75 V CB 1.735 33.591 31.823 0.055 0.000 0.996 75 V HN 0.702 nan 8.190 nan 0.000 0.425 76 L N 4.687 125.972 121.223 0.103 0.000 2.322 76 L HA 0.749 5.098 4.340 0.015 0.000 0.279 76 L C -0.737 176.182 176.870 0.082 0.000 1.036 76 L CA -0.828 54.078 54.840 0.109 0.000 0.807 76 L CB 1.833 43.934 42.059 0.070 0.000 1.226 76 L HN 0.332 nan 8.230 nan 0.000 0.433 77 V N 1.568 121.537 119.914 0.092 0.000 2.531 77 V HA 0.949 5.078 4.120 0.015 0.000 0.301 77 V C 0.260 176.352 176.094 -0.004 0.000 1.034 77 V CA -0.266 62.056 62.300 0.036 0.000 0.865 77 V CB 1.370 33.220 31.823 0.045 0.000 0.995 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 4.898 113.688 108.800 -0.017 0.000 2.340 78 G HA2 0.450 4.419 3.960 0.015 0.000 0.299 78 G HA3 0.450 4.419 3.960 0.015 0.000 0.299 78 G C -3.175 171.714 174.900 -0.018 0.000 1.291 78 G CA -0.510 44.576 45.100 -0.023 0.000 0.841 78 G HN 0.394 nan 8.290 nan 0.000 0.500 79 P HA 0.200 nan 4.420 nan 0.000 0.225 79 P C 0.229 177.523 177.300 -0.011 0.000 1.768 79 P CA 0.254 63.347 63.100 -0.012 0.000 0.943 79 P CB -0.082 31.614 31.700 -0.006 0.000 1.936 80 T N 1.917 116.463 114.554 -0.014 0.000 2.897 80 T HA 0.284 4.643 4.350 0.015 0.000 0.294 80 T C -1.112 173.579 174.700 -0.016 0.000 1.004 80 T CA -1.744 60.346 62.100 -0.017 0.000 1.106 80 T CB 0.556 69.413 68.868 -0.018 0.000 0.949 80 T HN 0.071 nan 8.240 nan 0.000 0.520 81 P HA 0.192 nan 4.420 nan 0.000 0.241 81 P C -0.103 177.189 177.300 -0.014 0.000 1.191 81 P CA 0.211 63.302 63.100 -0.015 0.000 0.771 81 P CB 0.201 31.892 31.700 -0.015 0.000 0.929 82 V N 0.125 120.030 119.914 -0.016 0.000 2.891 82 V HA 0.352 4.481 4.120 0.015 0.000 0.304 82 V C -1.485 174.600 176.094 -0.015 0.000 1.171 82 V CA -1.050 61.242 62.300 -0.014 0.000 0.943 82 V CB 2.188 34.002 31.823 -0.015 0.000 1.037 82 V HN -0.181 nan 8.190 nan 0.000 0.427 83 N N 6.163 124.855 118.700 -0.013 0.000 2.475 83 N HA 0.405 5.154 4.740 0.015 0.000 0.267 83 N C -0.752 174.751 175.510 -0.012 0.000 1.169 83 N CA -0.012 53.031 53.050 -0.013 0.000 0.947 83 N CB 1.027 39.506 38.487 -0.013 0.000 1.061 83 N HN 0.518 nan 8.380 nan 0.000 0.466 84 I N 3.533 124.097 120.570 -0.011 0.000 2.436 84 I HA 0.320 4.499 4.170 0.015 0.000 0.289 84 I C -0.142 175.971 176.117 -0.007 0.000 1.010 84 I CA -0.608 60.686 61.300 -0.011 0.000 1.098 84 I CB 1.639 39.630 38.000 -0.014 0.000 1.266 84 I HN 0.202 nan 8.210 nan 0.000 0.434 85 I N 5.565 126.130 120.570 -0.008 0.000 2.297 85 I HA 0.360 4.539 4.170 0.015 0.000 0.291 85 I C 0.923 177.036 176.117 -0.007 0.000 1.033 85 I CA -0.049 61.248 61.300 -0.006 0.000 1.253 85 I CB 0.700 38.696 38.000 -0.007 0.000 1.396 85 I HN 0.572 nan 8.210 nan 0.000 0.476 86 G N 5.688 114.487 108.800 -0.003 0.000 2.535 86 G HA2 0.370 4.339 3.960 0.015 0.000 0.303 86 G HA3 0.370 4.339 3.960 0.015 0.000 0.303 86 G C 0.901 175.800 174.900 -0.001 0.000 1.237 86 G CA -0.544 44.554 45.100 -0.002 0.000 0.986 86 G HN 0.575 nan 8.290 nan 0.000 0.494 87 R N 0.129 120.629 120.500 -0.000 0.000 2.127 87 R HA -0.145 4.204 4.340 0.015 0.000 0.238 87 R C 2.352 178.655 176.300 0.004 0.000 1.134 87 R CA 1.477 57.578 56.100 0.000 0.000 0.975 87 R CB -0.171 30.131 30.300 0.002 0.000 0.865 87 R HN 0.724 nan 8.270 nan 0.000 0.447 88 N N 1.148 119.854 118.700 0.009 0.000 2.289 88 N HA -0.183 4.566 4.740 0.015 0.000 0.184 88 N C 1.496 177.014 175.510 0.013 0.000 1.016 88 N CA 1.386 54.444 53.050 0.014 0.000 0.872 88 N CB -0.135 38.364 38.487 0.020 0.000 0.973 88 N HN 0.308 nan 8.380 nan 0.000 0.433 89 L N -0.239 120.990 121.223 0.010 0.000 2.500 89 L HA 0.226 4.575 4.340 0.015 0.000 0.219 89 L C 2.388 179.257 176.870 -0.001 0.000 1.057 89 L CA -0.024 54.821 54.840 0.008 0.000 0.854 89 L CB -0.127 41.938 42.059 0.010 0.000 1.078 89 L HN -0.043 nan 8.230 nan 0.000 0.480 90 L N 0.288 121.507 121.223 -0.008 0.000 2.127 90 L HA -0.200 4.149 4.340 0.015 0.000 0.211 90 L C 2.790 179.649 176.870 -0.018 0.000 1.089 90 L CA 1.947 56.775 54.840 -0.020 0.000 0.757 90 L CB -1.098 40.949 42.059 -0.019 0.000 0.899 90 L HN 0.455 nan 8.230 nan 0.000 0.434 91 T N -3.696 110.854 114.554 -0.007 0.000 2.833 91 T HA -0.189 4.170 4.350 0.015 0.000 0.269 91 T C 1.810 176.510 174.700 -0.000 0.000 1.054 91 T CA 0.763 62.861 62.100 -0.004 0.000 1.135 91 T CB -0.210 68.660 68.868 0.003 0.000 0.869 91 T HN 0.260 nan 8.240 nan 0.000 0.466 92 Q N 1.265 121.068 119.800 0.005 0.000 2.297 92 Q HA 0.146 4.495 4.340 0.015 0.000 0.204 92 Q C 2.343 178.357 176.000 0.023 0.000 0.962 92 Q CA 0.914 56.727 55.803 0.017 0.000 0.879 92 Q CB -0.399 28.352 28.738 0.022 0.000 0.947 92 Q HN 0.902 nan 8.270 nan 0.000 0.462 93 I N -4.388 116.180 120.570 -0.003 0.000 3.875 93 I HA 0.389 4.568 4.170 0.015 0.000 0.329 93 I C 0.826 176.908 176.117 -0.059 0.000 1.295 93 I CA 0.529 61.813 61.300 -0.027 0.000 1.129 93 I CB 0.065 37.986 38.000 -0.132 0.000 1.008 93 I HN 0.095 nan 8.210 nan 0.000 0.413 94 G N 1.364 110.148 108.800 -0.027 0.000 2.137 94 G HA2 -0.293 3.676 3.960 0.015 0.000 0.237 94 G HA3 -0.293 3.676 3.960 0.015 0.000 0.237 94 G C 0.208 175.082 174.900 -0.043 0.000 1.002 94 G CA 0.030 45.116 45.100 -0.023 0.000 0.702 94 G HN 0.584 nan 8.290 nan 0.000 0.515 95 C N 2.236 121.505 119.300 -0.053 0.000 2.514 95 C HA 0.807 5.276 4.460 0.015 0.000 0.392 95 C C 1.152 176.126 174.990 -0.027 0.000 1.294 95 C CA 0.811 59.798 59.018 -0.052 0.000 1.957 95 C CB -0.376 27.329 27.740 -0.060 0.000 2.541 95 C HN 1.050 nan 8.230 nan 0.000 0.569 96 T N 4.525 119.066 114.554 -0.021 0.000 2.901 96 T HA 0.604 4.963 4.350 0.015 0.000 0.293 96 T C -0.771 173.932 174.700 0.005 0.000 1.084 96 T CA -0.824 61.271 62.100 -0.008 0.000 1.008 96 T CB 0.980 69.841 68.868 -0.011 0.000 1.170 96 T HN 0.602 nan 8.240 nan 0.000 0.509 97 L N 1.863 123.101 121.223 0.025 0.000 2.312 97 L HA 0.561 4.910 4.340 0.015 0.000 0.281 97 L C -0.348 176.566 176.870 0.073 0.000 1.070 97 L CA -0.672 54.207 54.840 0.065 0.000 0.805 97 L CB 0.802 42.924 42.059 0.106 0.000 1.174 97 L HN 0.738 nan 8.230 nan 0.000 0.434 98 N N 2.966 121.731 118.700 0.109 0.000 2.336 98 N HA 0.704 5.453 4.740 0.015 0.000 0.290 98 N C -1.229 174.390 175.510 0.181 0.000 1.058 98 N CA -0.505 52.577 53.050 0.055 0.000 0.865 98 N CB 2.004 40.496 38.487 0.008 0.000 1.581 98 N HN 0.406 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574