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 2grj_1_G DATA FIRST_RESID -2 DATA SEQUENCE HHHXVIGVTG KIGTGKSTVC EILKNKYGAH VVNVDRIGHE VLEEVKEKLV DATA SEQUENCE ELFGGSVLED GKVNRKKLAG IVFESRENLK KLELLVHPLX KKRVQEIINK DATA SEQUENCE TSGLIVIEAA LLKRXGLDQL CDHVITVVAS RETILKRNRE ADRRLKFQED DATA SEQUENCE IVPQGIVVAN NSTLEDLEKK VEEVXKLVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.262 175.328 -0.110 0.000 0.993 -2 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 -2 H CB 0.000 29.790 29.762 0.047 0.000 1.292 -1 H N 2.737 121.781 119.070 -0.044 0.000 2.646 -1 H HA 0.555 5.111 4.556 0.000 0.000 0.325 -1 H C 0.157 175.478 175.328 -0.011 0.000 1.075 -1 H CA 0.439 56.415 56.048 -0.121 0.000 1.421 -1 H CB 0.767 30.492 29.762 -0.061 0.000 1.461 -1 H HN 0.789 nan 8.280 nan 0.000 0.525 3 I N 3.494 124.048 120.570 -0.027 0.000 2.418 3 I HA 0.642 4.812 4.170 0.000 0.000 0.287 3 I C 0.841 176.941 176.117 -0.029 0.000 1.008 3 I CA -0.431 60.862 61.300 -0.011 0.000 1.104 3 I CB 2.099 40.070 38.000 -0.047 0.000 1.264 3 I HN 0.765 nan 8.210 nan 0.000 0.438 4 G N 5.588 114.380 108.800 -0.014 0.000 2.372 4 G HA2 0.498 4.458 3.960 0.000 0.000 0.283 4 G HA3 0.498 4.458 3.960 0.000 0.000 0.283 4 G C -0.684 174.201 174.900 -0.024 0.000 1.177 4 G CA -0.208 44.878 45.100 -0.023 0.000 0.842 4 G HN 0.348 nan 8.290 nan 0.000 0.503 5 V N 2.128 122.022 119.914 -0.032 0.000 2.376 5 V HA 0.584 4.704 4.120 0.000 0.000 0.287 5 V C 0.372 176.450 176.094 -0.027 0.000 1.015 5 V CA -0.424 61.857 62.300 -0.033 0.000 0.834 5 V CB 1.163 32.962 31.823 -0.041 0.000 1.001 5 V HN 0.893 nan 8.190 nan 0.000 0.428 6 T N 2.915 117.457 114.554 -0.021 0.000 2.724 6 T HA 0.950 5.300 4.350 0.000 0.000 0.274 6 T C -0.251 174.442 174.700 -0.012 0.000 0.984 6 T CA 0.202 62.293 62.100 -0.016 0.000 1.024 6 T CB 1.895 70.755 68.868 -0.013 0.000 1.320 6 T HN 1.493 nan 8.240 nan 0.000 0.555 7 G N 1.132 109.928 108.800 -0.007 0.000 2.335 7 G HA2 0.179 4.139 3.960 0.000 0.000 0.592 7 G HA3 0.179 4.139 3.960 0.000 0.000 0.592 7 G C -1.372 173.528 174.900 -0.000 0.000 1.442 7 G CA -0.910 44.187 45.100 -0.004 0.000 0.976 7 G HN 0.786 nan 8.290 nan 0.000 0.652 8 K N -0.355 120.046 120.400 0.001 0.000 2.234 8 K HA 0.349 4.669 4.320 0.000 0.000 0.251 8 K C 1.189 177.787 176.600 -0.002 0.000 1.011 8 K CA -0.327 55.962 56.287 0.004 0.000 0.889 8 K CB 1.009 33.510 32.500 0.002 0.000 1.011 8 K HN 0.554 nan 8.250 nan 0.000 0.505 9 I N 1.084 121.652 120.570 -0.004 0.000 2.826 9 I HA -0.141 4.029 4.170 0.000 0.000 0.295 9 I C 1.045 177.153 176.117 -0.016 0.000 1.213 9 I CA 1.574 62.865 61.300 -0.014 0.000 1.436 9 I CB -0.036 37.947 38.000 -0.029 0.000 1.348 9 I HN 0.939 nan 8.210 nan 0.000 0.570 10 G N 3.508 112.299 108.800 -0.015 0.000 2.184 10 G HA2 -0.380 3.580 3.960 0.000 0.000 0.264 10 G HA3 -0.380 3.580 3.960 0.000 0.000 0.264 10 G C 0.808 175.700 174.900 -0.012 0.000 0.975 10 G CA 0.838 45.930 45.100 -0.014 0.000 0.642 10 G HN 0.888 nan 8.290 nan 0.000 0.536 11 T N -2.856 111.691 114.554 -0.011 0.000 2.942 11 T HA 0.404 4.754 4.350 0.000 0.000 0.265 11 T C 2.153 176.847 174.700 -0.011 0.000 1.062 11 T CA 1.929 64.023 62.100 -0.010 0.000 1.139 11 T CB 0.209 69.071 68.868 -0.009 0.000 0.883 11 T HN 2.157 nan 8.240 nan 0.000 0.468 12 G N 0.753 109.546 108.800 -0.011 0.000 2.240 12 G HA2 -0.113 3.847 3.960 0.000 0.000 0.181 12 G HA3 -0.113 3.847 3.960 0.000 0.000 0.181 12 G C 0.645 175.536 174.900 -0.015 0.000 1.028 12 G CA 0.126 45.219 45.100 -0.012 0.000 0.760 12 G HN 0.456 nan 8.290 nan 0.000 0.508 13 K N 0.675 121.065 120.400 -0.016 0.000 2.020 13 K HA -0.078 4.242 4.320 0.000 0.000 0.212 13 K C 2.555 179.142 176.600 -0.022 0.000 1.050 13 K CA 1.820 58.094 56.287 -0.021 0.000 0.929 13 K CB -0.256 32.231 32.500 -0.020 0.000 0.714 13 K HN 0.248 nan 8.250 nan 0.000 0.443 14 S N 0.448 116.137 115.700 -0.019 0.000 2.399 14 S HA -0.119 4.351 4.470 0.000 0.000 0.231 14 S C 1.993 176.584 174.600 -0.016 0.000 1.022 14 S CA 1.699 59.888 58.200 -0.019 0.000 0.983 14 S CB -0.317 62.874 63.200 -0.015 0.000 0.803 14 S HN 0.375 nan 8.310 nan 0.000 0.480 15 T N 1.818 116.365 114.554 -0.013 0.000 2.770 15 T HA -0.020 4.330 4.350 0.000 0.000 0.263 15 T C 1.981 176.677 174.700 -0.008 0.000 1.039 15 T CA 1.089 63.184 62.100 -0.009 0.000 1.142 15 T CB -0.488 68.376 68.868 -0.007 0.000 0.868 15 T HN 0.183 nan 8.240 nan 0.000 0.435 16 V N 1.256 121.162 119.914 -0.014 0.000 2.282 16 V HA -0.250 3.871 4.120 0.000 0.000 0.249 16 V C 2.889 178.969 176.094 -0.023 0.000 1.057 16 V CA 1.595 63.883 62.300 -0.020 0.000 1.032 16 V CB -0.857 30.947 31.823 -0.032 0.000 0.645 16 V HN 0.610 nan 8.190 nan 0.000 0.447 17 C N -0.680 118.603 119.300 -0.028 0.000 2.425 17 C HA -0.121 4.339 4.460 0.000 0.000 0.277 17 C C 2.749 177.726 174.990 -0.021 0.000 1.280 17 C CA 0.606 59.604 59.018 -0.034 0.000 1.744 17 C CB -1.013 26.703 27.740 -0.039 0.000 1.989 17 C HN 0.569 nan 8.230 nan 0.000 0.491 18 E N 0.735 120.927 120.200 -0.014 0.000 2.085 18 E HA -0.146 4.204 4.350 0.000 0.000 0.194 18 E C 1.938 178.546 176.600 0.013 0.000 0.994 18 E CA 1.242 57.639 56.400 -0.006 0.000 0.801 18 E CB -0.321 29.376 29.700 -0.006 0.000 0.743 18 E HN 0.661 nan 8.360 nan 0.000 0.453 19 I N 0.827 121.412 120.570 0.026 0.000 2.142 19 I HA -0.293 3.877 4.170 0.000 0.000 0.240 19 I C 2.500 178.696 176.117 0.132 0.000 1.078 19 I CA 0.878 62.218 61.300 0.067 0.000 1.343 19 I CB -0.324 37.718 38.000 0.070 0.000 1.046 19 I HN 0.052 nan 8.210 nan 0.000 0.405 20 L N 0.582 121.861 121.223 0.092 0.000 2.079 20 L HA -0.266 4.074 4.340 0.000 0.000 0.210 20 L C 2.646 179.572 176.870 0.094 0.000 1.081 20 L CA 1.551 56.451 54.840 0.101 0.000 0.752 20 L CB -0.701 41.319 42.059 -0.065 0.000 0.896 20 L HN 0.286 nan 8.230 nan 0.000 0.433 21 K N 0.147 120.566 120.400 0.033 0.000 2.025 21 K HA -0.149 4.171 4.320 0.000 0.000 0.207 21 K C 1.888 178.500 176.600 0.019 0.000 1.049 21 K CA 1.386 57.680 56.287 0.011 0.000 0.933 21 K CB 0.056 32.545 32.500 -0.018 0.000 0.714 21 K HN 0.346 nan 8.250 nan 0.000 0.438 22 N N 0.554 119.265 118.700 0.018 0.000 2.207 22 N HA -0.077 4.663 4.740 0.000 0.000 0.182 22 N C 1.585 177.076 175.510 -0.031 0.000 1.020 22 N CA 0.955 54.004 53.050 -0.002 0.000 0.858 22 N CB 0.129 38.614 38.487 -0.003 0.000 0.991 22 N HN 0.217 nan 8.380 nan 0.000 0.427 23 K N -0.221 120.153 120.400 -0.042 0.000 2.202 23 K HA 0.052 4.372 4.320 0.000 0.000 0.201 23 K C 0.855 177.201 176.600 -0.424 0.000 1.051 23 K CA 0.644 56.784 56.287 -0.246 0.000 0.977 23 K CB 0.177 32.480 32.500 -0.328 0.000 0.792 23 K HN 0.190 nan 8.250 nan 0.000 0.469 24 Y N -0.341 119.949 120.300 -0.016 0.000 2.467 24 Y HA 0.203 4.753 4.550 -0.000 0.000 0.250 24 Y C 1.098 176.987 175.900 -0.017 0.000 1.155 24 Y CA 0.191 58.276 58.100 -0.024 0.000 1.249 24 Y CB 1.143 39.508 38.460 -0.159 0.000 1.146 24 Y HN 0.222 nan 8.280 nan 0.000 0.524 25 G N 0.794 109.643 108.800 0.082 0.000 2.160 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 25 G C 0.377 175.311 174.900 0.057 0.000 1.008 25 G CA 0.016 45.161 45.100 0.074 0.000 0.724 25 G HN 0.617 nan 8.290 nan 0.000 0.514 26 A N -0.319 122.512 122.820 0.017 0.000 2.498 26 A HA 0.534 4.854 4.320 0.000 0.000 0.239 26 A C 0.292 177.899 177.584 0.038 0.000 1.068 26 A CA 0.568 52.595 52.037 -0.017 0.000 0.766 26 A CB 0.186 19.143 19.000 -0.071 0.000 1.003 26 A HN 1.204 nan 8.150 nan 0.000 0.497 27 H N 1.636 120.687 119.070 -0.031 0.000 2.705 27 H HA 0.458 5.014 4.556 0.000 0.000 0.291 27 H C -0.765 174.538 175.328 -0.042 0.000 1.085 27 H CA -0.266 55.769 56.048 -0.022 0.000 1.357 27 H CB 0.523 30.281 29.762 -0.007 0.000 1.419 27 H HN 0.326 nan 8.280 nan 0.000 0.462 28 V N 7.020 126.835 119.914 -0.166 0.000 2.406 28 V HA 0.079 4.199 4.120 0.000 0.000 0.272 28 V C -0.198 175.836 176.094 -0.100 0.000 1.043 28 V CA -0.671 61.571 62.300 -0.097 0.000 0.915 28 V CB 1.290 33.051 31.823 -0.103 0.000 0.988 28 V HN 0.584 nan 8.190 nan 0.000 0.466 29 V N 5.538 125.449 119.914 -0.005 0.000 2.304 29 V HA 0.219 4.339 4.120 0.000 0.000 0.262 29 V C 0.650 176.722 176.094 -0.036 0.000 1.061 29 V CA -0.535 61.766 62.300 0.003 0.000 0.872 29 V CB 0.769 32.610 31.823 0.030 0.000 1.077 29 V HN 0.851 nan 8.190 nan 0.000 0.480 30 N N 4.437 123.104 118.700 -0.054 0.000 2.402 30 N HA 0.070 4.810 4.740 0.000 0.000 0.259 30 N C 0.929 176.393 175.510 -0.075 0.000 1.167 30 N CA 0.103 53.114 53.050 -0.065 0.000 0.949 30 N CB 1.728 40.172 38.487 -0.071 0.000 1.212 30 N HN 0.398 nan 8.380 nan 0.000 0.493 31 V N 3.033 122.906 119.914 -0.068 0.000 2.515 31 V HA -0.180 3.940 4.120 0.000 0.000 0.250 31 V C 1.514 177.547 176.094 -0.102 0.000 1.058 31 V CA 1.323 63.581 62.300 -0.070 0.000 1.064 31 V CB -0.243 31.546 31.823 -0.057 0.000 0.675 31 V HN 0.569 nan 8.190 nan 0.000 0.461 32 D N 0.120 120.443 120.400 -0.129 0.000 2.097 32 D HA -0.155 4.485 4.640 0.000 0.000 0.195 32 D C 2.353 178.332 176.300 -0.535 0.000 0.989 32 D CA 1.542 55.404 54.000 -0.230 0.000 0.827 32 D CB -0.335 40.367 40.800 -0.163 0.000 0.966 32 D HN 0.289 nan 8.370 nan 0.000 0.456 33 R N 0.494 120.746 120.500 -0.413 0.000 2.081 33 R HA -0.059 4.281 4.340 0.000 0.000 0.235 33 R C 2.540 178.703 176.300 -0.229 0.000 1.131 33 R CA 0.687 56.554 56.100 -0.387 0.000 0.960 33 R CB -1.167 29.051 30.300 -0.137 0.000 0.856 33 R HN 0.344 nan 8.270 nan 0.000 0.436 34 I N 0.143 120.628 120.570 -0.141 0.000 2.286 34 I HA -0.099 4.071 4.170 0.000 0.000 0.248 34 I C 2.772 178.861 176.117 -0.047 0.000 1.115 34 I CA 1.616 62.878 61.300 -0.064 0.000 1.392 34 I CB -0.734 37.241 38.000 -0.041 0.000 1.065 34 I HN 0.552 nan 8.210 nan 0.000 0.418 35 G N 0.099 108.848 108.800 -0.084 0.000 2.476 35 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 35 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 35 G C 1.381 176.319 174.900 0.064 0.000 1.164 35 G CA 1.096 46.188 45.100 -0.013 0.000 0.768 35 G HN 0.490 nan 8.290 nan 0.000 0.560 36 H N 0.179 119.259 119.070 0.017 0.000 2.387 36 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 36 H C 2.624 177.957 175.328 0.008 0.000 1.090 36 H CA 1.160 57.214 56.048 0.010 0.000 1.332 36 H CB 0.183 29.949 29.762 0.007 0.000 1.386 36 H HN 0.435 nan 8.280 nan 0.000 0.516 37 E N 0.416 120.685 120.200 0.115 0.000 2.072 37 E HA -0.104 4.246 4.350 0.000 0.000 0.190 37 E C 2.350 178.981 176.600 0.051 0.000 0.982 37 E CA 0.877 57.318 56.400 0.067 0.000 0.803 37 E CB 0.133 29.857 29.700 0.039 0.000 0.755 37 E HN 0.173 nan 8.360 nan 0.000 0.453 38 V N 1.451 121.394 119.914 0.048 0.000 2.343 38 V HA -0.260 3.860 4.120 0.000 0.000 0.247 38 V C 2.274 178.394 176.094 0.043 0.000 1.051 38 V CA 1.425 63.749 62.300 0.040 0.000 1.036 38 V CB -0.431 31.416 31.823 0.040 0.000 0.654 38 V HN 0.284 nan 8.190 nan 0.000 0.451 39 L N -0.208 121.049 121.223 0.056 0.000 2.043 39 L HA -0.206 4.134 4.340 0.000 0.000 0.212 39 L C 2.748 179.640 176.870 0.036 0.000 1.075 39 L CA 1.562 56.429 54.840 0.046 0.000 0.752 39 L CB -0.669 41.420 42.059 0.051 0.000 0.891 39 L HN 0.358 nan 8.230 nan 0.000 0.432 40 E N 0.052 120.274 120.200 0.037 0.000 2.204 40 E HA -0.194 4.156 4.350 0.000 0.000 0.195 40 E C 1.919 178.532 176.600 0.022 0.000 0.990 40 E CA 0.929 57.345 56.400 0.026 0.000 0.821 40 E CB -0.179 29.536 29.700 0.026 0.000 0.750 40 E HN 0.598 nan 8.360 nan 0.000 0.477 41 E N 0.504 120.718 120.200 0.024 0.000 2.358 41 E HA -0.055 4.295 4.350 0.000 0.000 0.195 41 E C 1.399 178.009 176.600 0.017 0.000 1.010 41 E CA 0.827 57.239 56.400 0.019 0.000 0.856 41 E CB 0.358 30.069 29.700 0.019 0.000 0.795 41 E HN 0.152 nan 8.360 nan 0.000 0.504 42 V N -2.215 117.711 119.914 0.021 0.000 3.006 42 V HA 0.234 4.354 4.120 0.000 0.000 0.357 42 V C 1.242 177.350 176.094 0.023 0.000 1.377 42 V CA -0.479 61.833 62.300 0.019 0.000 1.198 42 V CB 0.216 32.052 31.823 0.021 0.000 1.216 42 V HN -0.058 nan 8.190 nan 0.000 0.520 43 K N 1.450 121.863 120.400 0.021 0.000 2.052 43 K HA -0.263 4.057 4.320 0.000 0.000 0.215 43 K C 2.414 179.026 176.600 0.019 0.000 1.053 43 K CA 2.919 59.219 56.287 0.022 0.000 0.934 43 K CB -0.289 32.220 32.500 0.015 0.000 0.717 43 K HN 0.757 nan 8.250 nan 0.000 0.450 44 E N 1.820 122.026 120.200 0.009 0.000 2.077 44 E HA -0.213 4.137 4.350 0.000 0.000 0.193 44 E C 1.803 178.398 176.600 -0.008 0.000 0.989 44 E CA 1.804 58.205 56.400 0.000 0.000 0.800 44 E CB -0.460 29.237 29.700 -0.004 0.000 0.746 44 E HN 0.412 nan 8.360 nan 0.000 0.452 45 K N -0.312 120.083 120.400 -0.008 0.000 2.148 45 K HA 0.141 4.461 4.320 0.000 0.000 0.204 45 K C 2.299 178.880 176.600 -0.032 0.000 1.050 45 K CA 1.022 57.293 56.287 -0.028 0.000 0.942 45 K CB -0.141 32.346 32.500 -0.022 0.000 0.724 45 K HN 0.294 nan 8.250 nan 0.000 0.446 46 L N 0.365 121.607 121.223 0.033 0.000 2.046 46 L HA -0.200 4.140 4.340 0.000 0.000 0.208 46 L C 2.218 179.153 176.870 0.109 0.000 1.077 46 L CA 0.949 55.870 54.840 0.136 0.000 0.747 46 L CB -0.405 41.752 42.059 0.162 0.000 0.896 46 L HN 0.011 nan 8.230 nan 0.000 0.432 47 V N -0.191 119.753 119.914 0.049 0.000 2.295 47 V HA -0.276 3.844 4.120 0.000 0.000 0.246 47 V C 2.334 178.412 176.094 -0.027 0.000 1.049 47 V CA 1.798 64.115 62.300 0.029 0.000 1.024 47 V CB -0.505 31.327 31.823 0.015 0.000 0.648 47 V HN 0.461 nan 8.190 nan 0.000 0.447 48 E N 0.027 120.190 120.200 -0.061 0.000 2.097 48 E HA -0.233 4.117 4.350 0.000 0.000 0.196 48 E C 2.182 178.667 176.600 -0.191 0.000 1.000 48 E CA 1.500 57.839 56.400 -0.101 0.000 0.804 48 E CB -0.205 29.438 29.700 -0.095 0.000 0.740 48 E HN 0.518 nan 8.360 nan 0.000 0.454 49 L N -0.978 120.045 121.223 -0.335 0.000 2.095 49 L HA -0.048 4.292 4.340 0.000 0.000 0.204 49 L C 1.480 177.889 176.870 -0.768 0.000 1.080 49 L CA 0.789 55.199 54.840 -0.717 0.000 0.759 49 L CB 0.052 41.371 42.059 -1.234 0.000 0.914 49 L HN 0.101 nan 8.230 nan 0.000 0.439 50 F N -0.653 119.272 119.950 -0.041 0.000 2.706 50 F HA 0.469 4.996 4.527 0.000 0.000 0.313 50 F C 1.145 176.925 175.800 -0.033 0.000 1.096 50 F CA -0.052 57.923 58.000 -0.043 0.000 1.219 50 F CB 0.050 39.017 39.000 -0.055 0.000 1.051 50 F HN 0.054 nan 8.300 nan 0.000 0.568 51 G N 0.359 109.210 108.800 0.084 0.000 2.756 51 G HA2 -0.042 3.918 3.960 0.000 0.000 0.678 51 G HA3 -0.042 3.918 3.960 0.000 0.000 0.678 51 G C 0.949 175.884 174.900 0.057 0.000 1.349 51 G CA -0.544 44.588 45.100 0.053 0.000 0.847 51 G HN 0.515 nan 8.290 nan 0.000 0.548 52 G N -0.349 108.470 108.800 0.032 0.000 2.471 52 G HA2 0.162 4.122 3.960 0.000 0.000 0.219 52 G HA3 0.162 4.122 3.960 0.000 0.000 0.219 52 G C 2.237 177.151 174.900 0.023 0.000 1.125 52 G CA 2.017 47.132 45.100 0.024 0.000 0.775 52 G HN 2.182 nan 8.290 nan 0.000 0.548 53 S N 0.671 116.386 115.700 0.026 0.000 2.440 53 S HA -0.171 4.299 4.470 0.000 0.000 0.240 53 S C 2.168 176.771 174.600 0.006 0.000 1.014 53 S CA 1.594 59.803 58.200 0.015 0.000 0.980 53 S CB -0.595 62.614 63.200 0.015 0.000 0.775 53 S HN 0.763 nan 8.310 nan 0.000 0.499 54 V N -1.520 118.405 119.914 0.018 0.000 3.623 54 V HA 0.468 4.588 4.120 0.000 0.000 0.271 54 V C 0.318 176.412 176.094 -0.001 0.000 1.248 54 V CA -0.153 62.148 62.300 0.001 0.000 1.156 54 V CB -1.024 30.814 31.823 0.025 0.000 0.870 54 V HN 0.459 nan 8.190 nan 0.000 0.453 55 L N -0.028 121.197 121.223 0.004 0.000 2.346 55 L HA 0.855 5.195 4.340 0.000 0.000 0.274 55 L C 0.934 177.801 176.870 -0.005 0.000 1.007 55 L CA 0.306 55.145 54.840 -0.001 0.000 0.818 55 L CB 1.627 43.689 42.059 0.005 0.000 1.284 55 L HN 0.231 nan 8.230 nan 0.000 0.424 56 E N 1.754 121.948 120.200 -0.009 0.000 2.343 56 E HA 0.172 4.522 4.350 0.000 0.000 0.223 56 E C 0.977 177.573 176.600 -0.007 0.000 0.977 56 E CA 0.959 57.353 56.400 -0.010 0.000 1.027 56 E CB -0.886 28.806 29.700 -0.014 0.000 1.769 56 E HN 0.775 nan 8.360 nan 0.000 0.531 57 D N -0.414 119.982 120.400 -0.008 0.000 2.230 57 D HA 0.359 4.999 4.640 0.000 0.000 0.274 57 D C 1.859 178.156 176.300 -0.004 0.000 1.222 57 D CA 1.056 55.053 54.000 -0.005 0.000 0.943 57 D CB -0.810 39.986 40.800 -0.006 0.000 0.920 57 D HN 0.703 nan 8.370 nan 0.000 0.300 58 G N -1.472 107.326 108.800 -0.003 0.000 3.393 58 G HA2 0.493 4.453 3.960 0.000 0.000 0.255 58 G HA3 0.493 4.453 3.960 0.000 0.000 0.255 58 G C 0.551 175.450 174.900 -0.002 0.000 1.097 58 G CA 1.308 46.407 45.100 -0.001 0.000 0.780 58 G HN 0.798 nan 8.290 nan 0.000 0.540 59 K N -0.179 120.218 120.400 -0.006 0.000 2.211 59 K HA 0.770 5.090 4.320 0.000 0.000 0.237 59 K C -0.258 176.336 176.600 -0.011 0.000 1.002 59 K CA -0.653 55.629 56.287 -0.009 0.000 0.885 59 K CB 1.206 33.697 32.500 -0.016 0.000 1.136 59 K HN 0.142 nan 8.250 nan 0.000 0.448 60 V N 2.591 122.497 119.914 -0.014 0.000 2.470 60 V HA 0.123 4.243 4.120 0.000 0.000 0.276 60 V C 0.273 176.343 176.094 -0.040 0.000 1.040 60 V CA -0.839 61.449 62.300 -0.020 0.000 1.008 60 V CB 0.870 32.683 31.823 -0.015 0.000 0.990 60 V HN 0.874 nan 8.190 nan 0.000 0.477 61 N N 5.360 124.036 118.700 -0.040 0.000 2.469 61 N HA 0.194 4.934 4.740 0.000 0.000 0.239 61 N C 1.157 176.628 175.510 -0.064 0.000 1.053 61 N CA -0.173 52.847 53.050 -0.049 0.000 0.937 61 N CB 0.660 39.125 38.487 -0.036 0.000 1.163 61 N HN 0.527 nan 8.380 nan 0.000 0.509 62 R N 2.598 123.049 120.500 -0.082 0.000 2.115 62 R HA -0.050 4.290 4.340 0.000 0.000 0.230 62 R C 1.434 177.699 176.300 -0.059 0.000 1.111 62 R CA 0.938 56.986 56.100 -0.087 0.000 0.976 62 R CB 0.245 30.466 30.300 -0.132 0.000 0.870 62 R HN 0.529 nan 8.270 nan 0.000 0.445 63 K N 0.628 120.998 120.400 -0.049 0.000 2.026 63 K HA -0.133 4.187 4.320 0.000 0.000 0.208 63 K C 2.326 178.907 176.600 -0.031 0.000 1.048 63 K CA 1.373 57.643 56.287 -0.028 0.000 0.929 63 K CB 0.071 32.556 32.500 -0.025 0.000 0.713 63 K HN -0.114 nan 8.250 nan 0.000 0.439 64 K N 0.784 121.158 120.400 -0.043 0.000 2.057 64 K HA -0.113 4.207 4.320 0.000 0.000 0.207 64 K C 2.022 178.570 176.600 -0.087 0.000 1.049 64 K CA 1.122 57.380 56.287 -0.048 0.000 0.931 64 K CB -0.565 31.911 32.500 -0.040 0.000 0.714 64 K HN 0.194 nan 8.250 nan 0.000 0.440 65 L N 0.582 121.734 121.223 -0.119 0.000 2.056 65 L HA 0.105 4.445 4.340 0.000 0.000 0.207 65 L C 2.311 179.025 176.870 -0.260 0.000 1.078 65 L CA 2.131 56.836 54.840 -0.225 0.000 0.749 65 L CB -0.988 40.937 42.059 -0.224 0.000 0.901 65 L HN 0.221 nan 8.230 nan 0.000 0.433 66 A N -0.215 122.528 122.820 -0.128 0.000 1.908 66 A HA -0.135 4.185 4.320 0.000 0.000 0.218 66 A C 2.373 179.966 177.584 0.015 0.000 1.181 66 A CA 1.698 53.737 52.037 0.004 0.000 0.627 66 A CB -1.719 17.390 19.000 0.182 0.000 0.818 66 A HN 0.537 nan 8.150 nan 0.000 0.445 67 G N -0.232 108.561 108.800 -0.012 0.000 2.469 67 G HA2 -0.229 3.732 3.960 0.000 0.000 0.220 67 G HA3 -0.229 3.732 3.960 0.000 0.000 0.220 67 G C 1.509 176.382 174.900 -0.045 0.000 1.136 67 G CA 1.277 46.374 45.100 -0.005 0.000 0.759 67 G HN 0.513 nan 8.290 nan 0.000 0.562 68 I N 0.495 120.986 120.570 -0.132 0.000 2.270 68 I HA -0.078 4.092 4.170 0.000 0.000 0.239 68 I C 2.907 178.875 176.117 -0.247 0.000 1.080 68 I CA 1.044 62.244 61.300 -0.168 0.000 1.383 68 I CB -0.266 37.602 38.000 -0.220 0.000 1.097 68 I HN 0.158 nan 8.210 nan 0.000 0.420 69 V N -2.045 117.598 119.914 -0.452 0.000 2.548 69 V HA -0.124 3.996 4.120 0.000 0.000 0.249 69 V C 1.784 177.454 176.094 -0.708 0.000 1.055 69 V CA 1.319 63.248 62.300 -0.619 0.000 1.065 69 V CB -0.944 30.371 31.823 -0.847 0.000 0.681 69 V HN 0.205 nan 8.190 nan 0.000 0.462 70 F N 1.585 121.327 119.950 -0.346 0.000 2.693 70 F HA 0.478 5.005 4.527 0.000 0.000 0.303 70 F C 2.245 177.986 175.800 -0.098 0.000 1.143 70 F CA 0.509 58.242 58.000 -0.444 0.000 1.389 70 F CB -0.924 37.907 39.000 -0.282 0.000 1.060 70 F HN 0.439 nan 8.300 nan 0.000 0.535 71 E N -0.413 119.831 120.200 0.074 0.000 2.460 71 E HA 0.294 4.644 4.350 0.000 0.000 0.200 71 E C 0.727 177.454 176.600 0.211 0.000 1.011 71 E CA 0.624 57.123 56.400 0.165 0.000 0.912 71 E CB 0.252 30.003 29.700 0.085 0.000 0.953 71 E HN 0.134 nan 8.360 nan 0.000 0.494 72 S N -1.119 114.679 115.700 0.164 0.000 2.566 72 S HA 0.361 4.831 4.470 0.000 0.000 0.273 72 S C 0.736 175.459 174.600 0.204 0.000 1.157 72 S CA -0.040 58.272 58.200 0.186 0.000 0.938 72 S CB 1.728 64.981 63.200 0.088 0.000 1.087 72 S HN 0.147 nan 8.310 nan 0.000 0.474 73 R N 2.428 123.134 120.500 0.343 0.000 2.115 73 R HA 0.063 4.403 4.340 0.000 0.000 0.230 73 R C 2.739 179.117 176.300 0.130 0.000 1.111 73 R CA 2.008 58.295 56.100 0.312 0.000 0.976 73 R CB -1.924 28.536 30.300 0.267 0.000 0.870 73 R HN 0.958 nan 8.270 nan 0.000 0.445 74 E N 1.871 122.131 120.200 0.100 0.000 2.051 74 E HA -0.209 4.141 4.350 0.000 0.000 0.192 74 E C 1.817 178.452 176.600 0.057 0.000 0.991 74 E CA 1.608 58.047 56.400 0.065 0.000 0.799 74 E CB -0.796 28.939 29.700 0.057 0.000 0.748 74 E HN 0.511 nan 8.360 nan 0.000 0.449 75 N N -0.102 118.632 118.700 0.057 0.000 2.142 75 N HA -0.073 4.667 4.740 0.000 0.000 0.186 75 N C 1.899 177.407 175.510 -0.004 0.000 1.023 75 N CA 1.407 54.515 53.050 0.096 0.000 0.852 75 N CB -0.347 38.168 38.487 0.046 0.000 0.998 75 N HN 0.375 nan 8.380 nan 0.000 0.424 76 L N 1.956 123.089 121.223 -0.149 0.000 2.046 76 L HA -0.170 4.170 4.340 0.000 0.000 0.208 76 L C 2.414 179.211 176.870 -0.122 0.000 1.077 76 L CA 2.143 56.825 54.840 -0.263 0.000 0.747 76 L CB -0.888 40.957 42.059 -0.358 0.000 0.896 76 L HN 0.158 nan 8.230 nan 0.000 0.432 77 K N -0.126 120.255 120.400 -0.032 0.000 2.097 77 K HA -0.197 4.123 4.320 0.000 0.000 0.206 77 K C 2.179 178.771 176.600 -0.014 0.000 1.049 77 K CA 1.942 58.222 56.287 -0.010 0.000 0.933 77 K CB -0.853 31.662 32.500 0.026 0.000 0.717 77 K HN 0.556 nan 8.250 nan 0.000 0.442 78 K N -0.346 120.071 120.400 0.029 0.000 2.057 78 K HA -0.058 4.262 4.320 0.000 0.000 0.207 78 K C 2.206 178.848 176.600 0.070 0.000 1.049 78 K CA 1.335 57.646 56.287 0.039 0.000 0.931 78 K CB -0.290 32.231 32.500 0.034 0.000 0.714 78 K HN 0.247 nan 8.250 nan 0.000 0.440 79 L N 1.971 123.273 121.223 0.132 0.000 2.027 79 L HA -0.160 4.180 4.340 0.000 0.000 0.206 79 L C 1.857 178.642 176.870 -0.140 0.000 1.074 79 L CA 1.774 56.644 54.840 0.049 0.000 0.745 79 L CB -0.281 41.719 42.059 -0.098 0.000 0.898 79 L HN 0.143 nan 8.230 nan 0.000 0.433 80 E N -0.442 119.601 120.200 -0.262 0.000 2.058 80 E HA -0.254 4.096 4.350 0.000 0.000 0.194 80 E C 2.297 178.708 176.600 -0.315 0.000 0.997 80 E CA 1.575 57.633 56.400 -0.571 0.000 0.801 80 E CB -0.347 29.067 29.700 -0.476 0.000 0.746 80 E HN 0.505 nan 8.360 nan 0.000 0.450 81 L N 0.555 121.703 121.223 -0.124 0.000 2.127 81 L HA -0.197 4.143 4.340 0.000 0.000 0.211 81 L C 2.518 179.369 176.870 -0.033 0.000 1.089 81 L CA 0.460 55.274 54.840 -0.044 0.000 0.757 81 L CB -0.225 41.820 42.059 -0.023 0.000 0.899 81 L HN 0.204 nan 8.230 nan 0.000 0.434 82 L N -0.427 120.770 121.223 -0.044 0.000 2.095 82 L HA -0.096 4.244 4.340 0.000 0.000 0.204 82 L C 2.216 179.081 176.870 -0.009 0.000 1.080 82 L CA 1.792 56.621 54.840 -0.019 0.000 0.759 82 L CB -0.126 41.932 42.059 -0.001 0.000 0.914 82 L HN 0.148 nan 8.230 nan 0.000 0.439 83 V N -5.106 114.788 119.914 -0.033 0.000 3.085 83 V HA 0.004 4.124 4.120 0.000 0.000 0.245 83 V C 2.229 178.377 176.094 0.091 0.000 1.114 83 V CA 0.844 63.151 62.300 0.011 0.000 1.108 83 V CB -1.022 30.803 31.823 0.004 0.000 0.798 83 V HN 0.486 nan 8.190 nan 0.000 0.471 84 H N 1.856 120.931 119.070 0.008 0.000 2.352 84 H HA -0.040 4.516 4.556 0.000 0.000 0.299 84 H C -0.126 175.204 175.328 0.003 0.000 1.097 84 H CA 1.860 57.911 56.048 0.005 0.000 1.311 84 H CB -1.011 28.756 29.762 0.008 0.000 1.377 84 H HN 0.473 nan 8.280 nan 0.000 0.504 85 P HA -0.105 nan 4.420 nan 0.000 0.216 85 P C 0.298 177.626 177.300 0.045 0.000 1.153 85 P CA 0.810 63.950 63.100 0.066 0.000 0.848 85 P CB 0.062 31.790 31.700 0.046 0.000 0.787 89 K N 1.038 121.437 120.400 -0.001 0.000 2.063 89 K HA -0.113 4.207 4.320 0.000 0.000 0.208 89 K C 1.979 178.573 176.600 -0.010 0.000 1.048 89 K CA 2.030 58.315 56.287 -0.004 0.000 0.928 89 K CB -0.370 32.132 32.500 0.002 0.000 0.713 89 K HN 0.222 nan 8.250 nan 0.000 0.442 90 R N 0.472 120.968 120.500 -0.007 0.000 2.090 90 R HA 0.020 4.360 4.340 0.000 0.000 0.228 90 R C 2.072 178.360 176.300 -0.020 0.000 1.110 90 R CA 1.517 57.611 56.100 -0.010 0.000 0.973 90 R CB -0.852 29.446 30.300 -0.002 0.000 0.869 90 R HN 0.197 nan 8.270 nan 0.000 0.440 91 V N 0.682 120.581 119.914 -0.024 0.000 2.295 91 V HA -0.241 3.879 4.120 0.000 0.000 0.246 91 V C 2.313 178.378 176.094 -0.049 0.000 1.049 91 V CA 2.127 64.406 62.300 -0.035 0.000 1.024 91 V CB -0.623 31.177 31.823 -0.039 0.000 0.648 91 V HN 0.368 nan 8.190 nan 0.000 0.447 92 Q N 0.493 120.268 119.800 -0.042 0.000 2.112 92 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 92 Q C 2.241 178.210 176.000 -0.051 0.000 0.987 92 Q CA 2.436 58.213 55.803 -0.044 0.000 0.858 92 Q CB -0.440 28.282 28.738 -0.027 0.000 0.905 92 Q HN 0.632 nan 8.270 nan 0.000 0.420 93 E N -0.481 119.692 120.200 -0.044 0.000 2.077 93 E HA -0.140 4.210 4.350 0.000 0.000 0.193 93 E C 2.003 178.555 176.600 -0.079 0.000 0.989 93 E CA 1.240 57.610 56.400 -0.051 0.000 0.800 93 E CB -0.457 29.222 29.700 -0.035 0.000 0.746 93 E HN 0.605 nan 8.360 nan 0.000 0.452 94 I N -0.078 120.446 120.570 -0.077 0.000 2.179 94 I HA -0.210 3.960 4.170 0.000 0.000 0.242 94 I C 2.439 178.451 176.117 -0.176 0.000 1.088 94 I CA 1.300 62.536 61.300 -0.106 0.000 1.357 94 I CB -0.303 37.666 38.000 -0.051 0.000 1.051 94 I HN 0.207 nan 8.210 nan 0.000 0.409 95 I N 1.103 121.571 120.570 -0.170 0.000 2.208 95 I HA -0.341 3.829 4.170 0.000 0.000 0.245 95 I C 2.098 178.092 176.117 -0.205 0.000 1.097 95 I CA 1.404 62.548 61.300 -0.260 0.000 1.363 95 I CB -0.547 37.305 38.000 -0.247 0.000 1.051 95 I HN 0.343 nan 8.210 nan 0.000 0.413 96 N N 1.133 119.764 118.700 -0.115 0.000 2.223 96 N HA -0.157 4.583 4.740 0.000 0.000 0.185 96 N C 1.281 176.632 175.510 -0.264 0.000 1.016 96 N CA 1.241 54.246 53.050 -0.075 0.000 0.863 96 N CB -0.227 38.226 38.487 -0.056 0.000 0.983 96 N HN 0.435 nan 8.380 nan 0.000 0.429 97 K N -0.255 119.938 120.400 -0.345 0.000 2.397 97 K HA 0.193 4.513 4.320 0.000 0.000 0.202 97 K C -0.316 175.898 176.600 -0.642 0.000 1.022 97 K CA 0.151 56.102 56.287 -0.559 0.000 1.141 97 K CB 0.765 33.113 32.500 -0.252 0.000 0.857 97 K HN -0.052 nan 8.250 nan 0.000 0.514 98 T N 0.336 114.638 114.554 -0.419 0.000 2.881 98 T HA 0.309 4.660 4.350 0.000 0.000 0.290 98 T C -0.523 174.319 174.700 0.237 0.000 1.000 98 T CA -0.672 61.359 62.100 -0.114 0.000 0.978 98 T CB 1.988 70.648 68.868 -0.347 0.000 0.997 98 T HN -0.122 nan 8.240 nan 0.000 0.443 99 S N 1.327 117.228 115.700 0.334 0.000 2.690 99 S HA 0.915 5.385 4.470 0.000 0.000 0.291 99 S C 0.862 175.592 174.600 0.217 0.000 1.138 99 S CA 0.060 58.443 58.200 0.304 0.000 1.013 99 S CB 1.387 64.683 63.200 0.160 0.000 1.053 99 S HN 1.340 nan 8.310 nan 0.000 0.539 100 G N 0.344 109.296 108.800 0.253 0.000 2.542 100 G HA2 -0.152 3.808 3.960 0.000 0.000 0.235 100 G HA3 -0.152 3.808 3.960 0.000 0.000 0.235 100 G C -0.899 174.171 174.900 0.284 0.000 1.286 100 G CA -0.213 45.064 45.100 0.294 0.000 0.904 100 G HN 0.920 nan 8.290 nan 0.000 0.577 101 L N 1.038 122.367 121.223 0.178 0.000 2.313 101 L HA 0.746 5.086 4.340 0.000 0.000 0.282 101 L C 0.223 177.068 176.870 -0.042 0.000 1.092 101 L CA -0.343 54.433 54.840 -0.106 0.000 0.831 101 L CB 0.294 42.021 42.059 -0.553 0.000 1.159 101 L HN 0.484 nan 8.230 nan 0.000 0.442 102 I N 5.675 126.216 120.570 -0.048 0.000 2.433 102 I HA 0.434 4.604 4.170 0.000 0.000 0.292 102 I C -0.824 175.259 176.117 -0.058 0.000 1.001 102 I CA -0.864 60.418 61.300 -0.031 0.000 1.119 102 I CB 1.983 39.923 38.000 -0.100 0.000 1.289 102 I HN 0.233 nan 8.210 nan 0.000 0.438 103 V N 7.194 127.088 119.914 -0.033 0.000 2.448 103 V HA 0.422 4.542 4.120 0.000 0.000 0.295 103 V C -0.036 176.037 176.094 -0.034 0.000 1.025 103 V CA -0.464 61.804 62.300 -0.053 0.000 0.859 103 V CB 1.998 33.779 31.823 -0.069 0.000 0.988 103 V HN 0.490 nan 8.190 nan 0.000 0.431 104 I N 4.267 124.812 120.570 -0.042 0.000 2.307 104 I HA 0.305 4.475 4.170 0.000 0.000 0.287 104 I C 0.456 176.549 176.117 -0.040 0.000 1.054 104 I CA -0.038 61.239 61.300 -0.039 0.000 1.218 104 I CB 0.933 38.907 38.000 -0.044 0.000 1.398 104 I HN 0.686 nan 8.210 nan 0.000 0.475 105 E N 6.995 127.171 120.200 -0.040 0.000 2.089 105 E HA 0.610 4.960 4.350 0.000 0.000 0.284 105 E C -0.972 175.604 176.600 -0.039 0.000 1.023 105 E CA -0.462 55.914 56.400 -0.040 0.000 0.819 105 E CB 0.851 30.526 29.700 -0.041 0.000 1.076 105 E HN 0.697 nan 8.360 nan 0.000 0.396 106 A N 3.704 126.503 122.820 -0.035 0.000 2.500 106 A HA 0.534 4.854 4.320 0.000 0.000 0.288 106 A C 0.351 177.921 177.584 -0.024 0.000 1.045 106 A CA 0.044 52.060 52.037 -0.034 0.000 0.830 106 A CB 1.003 19.974 19.000 -0.048 0.000 1.337 106 A HN 0.686 nan 8.150 nan 0.000 0.400 107 A N 1.990 124.803 122.820 -0.011 0.000 1.917 107 A HA -0.037 4.283 4.320 0.000 0.000 0.219 107 A C 1.221 178.807 177.584 0.002 0.000 1.182 107 A CA 1.783 53.822 52.037 0.003 0.000 0.633 107 A CB -0.425 18.588 19.000 0.020 0.000 0.819 107 A HN 0.952 nan 8.150 nan 0.000 0.448 108 L N 0.060 121.277 121.223 -0.009 0.000 2.851 108 L HA 0.150 4.490 4.340 0.000 0.000 0.237 108 L C 1.598 178.428 176.870 -0.067 0.000 1.257 108 L CA -0.309 54.515 54.840 -0.027 0.000 1.061 108 L CB -0.191 41.849 42.059 -0.032 0.000 1.372 108 L HN 0.326 nan 8.230 nan 0.000 0.493 109 L N 0.979 122.174 121.223 -0.047 0.000 1.997 109 L HA -0.272 4.068 4.340 0.000 0.000 0.216 109 L C 2.618 179.459 176.870 -0.048 0.000 1.074 109 L CA 2.116 56.926 54.840 -0.050 0.000 0.763 109 L CB -0.303 41.736 42.059 -0.033 0.000 0.890 109 L HN 0.340 nan 8.230 nan 0.000 0.434 110 K N -0.781 119.601 120.400 -0.029 0.000 2.031 110 K HA -0.133 4.187 4.320 0.000 0.000 0.205 110 K C 1.506 178.092 176.600 -0.023 0.000 1.049 110 K CA 0.365 56.640 56.287 -0.020 0.000 0.939 110 K CB -0.084 32.413 32.500 -0.005 0.000 0.717 110 K HN 0.235 nan 8.250 nan 0.000 0.438 114 L N 1.054 122.245 121.223 -0.053 0.000 2.313 114 L HA 0.053 4.393 4.340 0.000 0.000 0.214 114 L C 2.686 179.534 176.870 -0.038 0.000 1.119 114 L CA 1.319 56.130 54.840 -0.049 0.000 0.809 114 L CB -0.148 41.874 42.059 -0.062 0.000 0.933 114 L HN 0.337 nan 8.230 nan 0.000 0.449 115 D N -0.346 120.035 120.400 -0.032 0.000 2.228 115 D HA -0.259 4.381 4.640 0.000 0.000 0.203 115 D C 1.759 178.047 176.300 -0.020 0.000 0.988 115 D CA 1.124 55.111 54.000 -0.023 0.000 0.864 115 D CB -0.311 40.479 40.800 -0.016 0.000 0.928 115 D HN 0.315 nan 8.370 nan 0.000 0.469 116 Q N 0.232 120.021 119.800 -0.020 0.000 2.291 116 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 116 Q C 2.469 178.459 176.000 -0.017 0.000 0.970 116 Q CA 0.504 56.298 55.803 -0.016 0.000 0.876 116 Q CB -0.368 28.363 28.738 -0.012 0.000 0.935 116 Q HN 0.482 nan 8.270 nan 0.000 0.455 117 L N -0.501 120.709 121.223 -0.023 0.000 2.599 117 L HA 0.074 4.414 4.340 0.000 0.000 0.230 117 L C 0.579 177.433 176.870 -0.026 0.000 1.141 117 L CA -0.273 54.553 54.840 -0.023 0.000 0.877 117 L CB 0.023 42.061 42.059 -0.035 0.000 1.009 117 L HN 0.016 nan 8.230 nan 0.000 0.447 118 C N 0.634 119.916 119.300 -0.030 0.000 2.350 118 C HA 0.156 4.616 4.460 0.000 0.000 0.348 118 C C 1.647 176.600 174.990 -0.061 0.000 1.260 118 C CA -0.874 58.123 59.018 -0.035 0.000 1.966 118 C CB 1.291 29.016 27.740 -0.025 0.000 2.380 118 C HN 0.404 nan 8.230 nan 0.000 0.535 119 D N 0.208 120.554 120.400 -0.090 0.000 2.162 119 D HA -0.008 4.632 4.640 0.000 0.000 0.203 119 D C 0.490 176.485 176.300 -0.508 0.000 0.967 119 D CA 1.459 55.309 54.000 -0.249 0.000 0.840 119 D CB 0.227 40.900 40.800 -0.210 0.000 0.972 119 D HN 0.643 nan 8.370 nan 0.000 0.482 120 H N -1.049 118.030 119.070 0.015 0.000 2.928 120 H HA 0.467 5.023 4.556 0.000 0.000 0.371 120 H C -0.783 174.537 175.328 -0.014 0.000 1.186 120 H CA -0.622 55.427 56.048 0.003 0.000 1.134 120 H CB 2.181 31.945 29.762 0.003 0.000 1.824 120 H HN -0.288 nan 8.280 nan 0.000 0.554 121 V N 2.912 122.902 119.914 0.127 0.000 2.588 121 V HA 0.347 4.467 4.120 0.000 0.000 0.304 121 V C 0.125 176.236 176.094 0.029 0.000 1.042 121 V CA -0.597 61.733 62.300 0.050 0.000 0.877 121 V CB 2.116 33.955 31.823 0.027 0.000 0.996 121 V HN 0.491 nan 8.190 nan 0.000 0.425 122 I N 3.310 123.880 120.570 0.001 0.000 2.354 122 I HA 0.416 4.586 4.170 0.000 0.000 0.292 122 I C 0.116 176.224 176.117 -0.015 0.000 0.989 122 I CA -0.083 61.207 61.300 -0.017 0.000 1.188 122 I CB 1.989 39.966 38.000 -0.038 0.000 1.342 122 I HN 0.551 nan 8.210 nan 0.000 0.457 123 T N 5.755 120.302 114.554 -0.012 0.000 2.767 123 T HA 0.376 4.726 4.350 0.000 0.000 0.284 123 T C -0.099 174.592 174.700 -0.014 0.000 0.973 123 T CA -0.463 61.631 62.100 -0.011 0.000 0.996 123 T CB 1.469 70.333 68.868 -0.006 0.000 0.927 123 T HN 0.152 nan 8.240 nan 0.000 0.456 124 V N 4.866 124.771 119.914 -0.015 0.000 2.432 124 V HA 0.538 4.658 4.120 0.000 0.000 0.275 124 V C 0.418 176.506 176.094 -0.011 0.000 1.043 124 V CA -0.584 61.707 62.300 -0.014 0.000 0.925 124 V CB 1.007 32.821 31.823 -0.016 0.000 0.985 124 V HN 0.786 nan 8.190 nan 0.000 0.466 125 V N 2.035 121.943 119.914 -0.010 0.000 2.960 125 V HA 1.104 5.224 4.120 0.000 0.000 0.315 125 V C -0.273 175.816 176.094 -0.008 0.000 1.087 125 V CA -0.624 61.671 62.300 -0.008 0.000 0.982 125 V CB 1.814 33.633 31.823 -0.006 0.000 1.039 125 V HN 1.357 nan 8.190 nan 0.000 0.437 126 A N 1.709 124.525 122.820 -0.007 0.000 2.599 126 A HA 0.804 5.124 4.320 0.000 0.000 0.294 126 A C -0.288 177.292 177.584 -0.007 0.000 1.055 126 A CA -0.082 51.950 52.037 -0.007 0.000 0.683 126 A CB 1.121 20.116 19.000 -0.008 0.000 1.278 126 A HN 2.267 nan 8.150 nan 0.000 0.412 127 S N 0.946 116.641 115.700 -0.007 0.000 2.579 127 S HA 0.255 4.725 4.470 0.000 0.000 0.275 127 S C 1.190 175.784 174.600 -0.009 0.000 1.345 127 S CA 0.380 58.576 58.200 -0.008 0.000 1.031 127 S CB 0.815 64.011 63.200 -0.007 0.000 0.892 127 S HN 0.982 nan 8.310 nan 0.000 0.529 128 R N 1.017 121.511 120.500 -0.010 0.000 2.091 128 R HA -0.171 4.169 4.340 0.000 0.000 0.238 128 R C 1.760 178.053 176.300 -0.011 0.000 1.136 128 R CA 2.111 58.204 56.100 -0.011 0.000 0.959 128 R CB -0.481 29.811 30.300 -0.012 0.000 0.856 128 R HN 0.858 nan 8.270 nan 0.000 0.437 129 E N -0.612 119.582 120.200 -0.010 0.000 2.077 129 E HA -0.133 4.217 4.350 0.000 0.000 0.193 129 E C 1.950 178.545 176.600 -0.009 0.000 0.989 129 E CA 2.076 58.471 56.400 -0.009 0.000 0.800 129 E CB -0.229 29.467 29.700 -0.008 0.000 0.746 129 E HN 0.321 nan 8.360 nan 0.000 0.452 130 T N 0.733 115.282 114.554 -0.008 0.000 2.708 130 T HA -0.120 4.230 4.350 0.000 0.000 0.266 130 T C 1.927 176.621 174.700 -0.010 0.000 1.037 130 T CA 1.105 63.200 62.100 -0.008 0.000 1.146 130 T CB -0.285 68.579 68.868 -0.007 0.000 0.865 130 T HN 0.085 nan 8.240 nan 0.000 0.435 131 I N 0.664 121.227 120.570 -0.011 0.000 2.163 131 I HA -0.156 4.014 4.170 0.000 0.000 0.243 131 I C 2.277 178.386 176.117 -0.014 0.000 1.085 131 I CA 1.318 62.610 61.300 -0.013 0.000 1.347 131 I CB -0.383 37.608 38.000 -0.014 0.000 1.044 131 I HN 0.182 nan 8.210 nan 0.000 0.408 132 L N 0.259 121.474 121.223 -0.014 0.000 2.141 132 L HA -0.201 4.139 4.340 0.000 0.000 0.209 132 L C 2.536 179.398 176.870 -0.013 0.000 1.094 132 L CA 1.223 56.054 54.840 -0.015 0.000 0.763 132 L CB -0.440 41.610 42.059 -0.014 0.000 0.908 132 L HN 0.185 nan 8.230 nan 0.000 0.437 133 K N 0.078 120.471 120.400 -0.011 0.000 2.147 133 K HA -0.142 4.178 4.320 0.000 0.000 0.205 133 K C 2.133 178.727 176.600 -0.010 0.000 1.049 133 K CA 1.204 57.485 56.287 -0.009 0.000 0.936 133 K CB 0.120 32.615 32.500 -0.008 0.000 0.722 133 K HN 0.239 nan 8.250 nan 0.000 0.446 134 R N -0.513 119.981 120.500 -0.011 0.000 2.246 134 R HA 0.054 4.394 4.340 0.000 0.000 0.199 134 R C 0.084 176.376 176.300 -0.013 0.000 0.984 134 R CA 0.305 56.398 56.100 -0.011 0.000 1.015 134 R CB 0.232 30.526 30.300 -0.010 0.000 0.930 134 R HN -0.011 nan 8.270 nan 0.000 0.475 135 N N -0.504 118.187 118.700 -0.015 0.000 2.699 135 N HA 0.121 4.861 4.740 0.000 0.000 0.271 135 N C -0.142 175.355 175.510 -0.020 0.000 1.216 135 N CA -0.032 53.007 53.050 -0.019 0.000 0.844 135 N CB 1.095 39.568 38.487 -0.023 0.000 1.462 135 N HN 0.017 nan 8.380 nan 0.000 0.555 136 R N 1.395 121.885 120.500 -0.018 0.000 2.323 136 R HA 0.134 4.474 4.340 0.000 0.000 0.198 136 R C 1.447 177.735 176.300 -0.021 0.000 0.988 136 R CA 1.769 57.859 56.100 -0.017 0.000 1.041 136 R CB -1.279 29.013 30.300 -0.013 0.000 0.926 136 R HN 0.696 nan 8.270 nan 0.000 0.476 137 E N -0.662 119.522 120.200 -0.027 0.000 2.415 137 E HA 0.478 4.828 4.350 0.000 0.000 0.197 137 E C 2.311 178.879 176.600 -0.053 0.000 1.007 137 E CA 0.681 57.059 56.400 -0.036 0.000 0.890 137 E CB -0.240 29.438 29.700 -0.037 0.000 0.891 137 E HN 0.743 nan 8.360 nan 0.000 0.496 138 A N 1.575 124.365 122.820 -0.051 0.000 2.042 138 A HA -0.284 4.037 4.320 0.000 0.000 0.222 138 A C 2.067 179.619 177.584 -0.052 0.000 1.167 138 A CA 2.013 54.014 52.037 -0.059 0.000 0.649 138 A CB -0.682 18.294 19.000 -0.040 0.000 0.809 138 A HN 0.490 nan 8.150 nan 0.000 0.457 139 D N -0.551 119.826 120.400 -0.037 0.000 2.192 139 D HA -0.258 4.382 4.640 0.000 0.000 0.189 139 D C 2.062 178.349 176.300 -0.021 0.000 1.007 139 D CA 2.028 56.013 54.000 -0.026 0.000 0.859 139 D CB -0.208 40.581 40.800 -0.018 0.000 0.936 139 D HN 0.544 nan 8.370 nan 0.000 0.447 140 R N -0.568 119.915 120.500 -0.029 0.000 2.075 140 R HA 0.041 4.381 4.340 0.000 0.000 0.232 140 R C 2.383 178.695 176.300 0.020 0.000 1.126 140 R CA 1.145 57.246 56.100 0.001 0.000 0.963 140 R CB 0.082 30.360 30.300 -0.037 0.000 0.858 140 R HN 0.116 nan 8.270 nan 0.000 0.435 141 R N -0.285 120.148 120.500 -0.112 0.000 2.223 141 R HA 0.116 4.456 4.340 0.000 0.000 0.198 141 R C 2.167 178.487 176.300 0.034 0.000 0.984 141 R CA 0.240 56.244 56.100 -0.159 0.000 1.018 141 R CB 0.093 30.139 30.300 -0.423 0.000 0.945 141 R HN 0.234 nan 8.270 nan 0.000 0.479 142 L N 1.136 122.360 121.223 0.001 0.000 2.131 142 L HA -0.212 4.128 4.340 0.000 0.000 0.210 142 L C 2.959 179.826 176.870 -0.004 0.000 1.092 142 L CA 1.812 56.656 54.840 0.006 0.000 0.759 142 L CB -0.677 41.372 42.059 -0.017 0.000 0.903 142 L HN 0.249 nan 8.230 nan 0.000 0.435 143 K N 0.129 120.499 120.400 -0.050 0.000 2.281 143 K HA -0.173 4.147 4.320 0.000 0.000 0.203 143 K C 1.314 177.693 176.600 -0.367 0.000 1.046 143 K CA 1.662 57.808 56.287 -0.234 0.000 0.938 143 K CB -1.015 31.274 32.500 -0.352 0.000 0.737 143 K HN 0.339 nan 8.250 nan 0.000 0.458 144 F N 0.557 120.540 119.950 0.055 0.000 2.668 144 F HA 0.242 4.769 4.527 0.000 0.000 0.297 144 F C 1.516 177.364 175.800 0.080 0.000 1.124 144 F CA -0.087 57.973 58.000 0.100 0.000 1.353 144 F CB 0.910 40.038 39.000 0.213 0.000 0.992 144 F HN 0.179 nan 8.300 nan 0.000 0.524 145 Q N -1.079 118.804 119.800 0.138 0.000 2.118 145 Q HA 0.010 4.350 4.340 0.000 0.000 0.219 145 Q C 1.446 177.475 176.000 0.049 0.000 0.794 145 Q CA 0.054 55.915 55.803 0.098 0.000 1.035 145 Q CB 0.626 29.408 28.738 0.072 0.000 1.177 145 Q HN 0.173 nan 8.270 nan 0.000 0.478 146 E N 1.793 122.009 120.200 0.026 0.000 2.209 146 E HA -0.167 4.183 4.350 0.000 0.000 0.196 146 E C 1.328 177.939 176.600 0.018 0.000 0.993 146 E CA 1.571 57.975 56.400 0.007 0.000 0.819 146 E CB -0.119 29.572 29.700 -0.014 0.000 0.745 146 E HN 0.612 nan 8.360 nan 0.000 0.477 147 D N -0.445 119.975 120.400 0.034 0.000 2.349 147 D HA -0.049 4.591 4.640 0.000 0.000 0.224 147 D C 0.591 176.908 176.300 0.029 0.000 1.029 147 D CA 0.052 54.071 54.000 0.032 0.000 0.879 147 D CB -0.367 40.458 40.800 0.043 0.000 0.906 147 D HN 0.336 nan 8.370 nan 0.000 0.528 148 I N 2.457 123.045 120.570 0.030 0.000 2.243 148 I HA 0.067 4.237 4.170 0.000 0.000 0.297 148 I C 0.362 176.487 176.117 0.013 0.000 1.161 148 I CA -0.692 60.621 61.300 0.022 0.000 1.298 148 I CB 0.618 38.633 38.000 0.025 0.000 1.475 148 I HN -0.113 nan 8.210 nan 0.000 0.561 149 V N 4.046 123.966 119.914 0.010 0.000 2.834 149 V HA 0.639 4.759 4.120 0.000 0.000 0.313 149 V C -2.433 173.663 176.094 0.004 0.000 1.060 149 V CA -2.528 59.776 62.300 0.007 0.000 0.989 149 V CB 0.786 32.613 31.823 0.007 0.000 1.041 149 V HN 0.352 nan 8.190 nan 0.000 0.459 150 P HA 0.250 nan 4.420 nan 0.000 0.264 150 P C -0.845 176.457 177.300 0.003 0.000 1.193 150 P CA 0.254 63.355 63.100 0.001 0.000 0.763 150 P CB 0.185 31.885 31.700 0.000 0.000 0.810 151 Q N 2.053 121.855 119.800 0.004 0.000 2.416 151 Q HA 0.548 4.888 4.340 0.000 0.000 0.281 151 Q C 0.253 176.259 176.000 0.011 0.000 1.067 151 Q CA -0.485 55.323 55.803 0.008 0.000 0.809 151 Q CB 1.735 30.478 28.738 0.008 0.000 1.418 151 Q HN 0.565 nan 8.270 nan 0.000 0.411 152 G N 1.911 110.722 108.800 0.018 0.000 2.565 152 G HA2 -0.303 3.657 3.960 0.000 0.000 0.295 152 G HA3 -0.303 3.657 3.960 0.000 0.000 0.295 152 G C -0.393 174.515 174.900 0.013 0.000 1.165 152 G CA 0.210 45.327 45.100 0.028 0.000 0.977 152 G HN 0.742 nan 8.290 nan 0.000 0.546 153 I N 1.173 121.744 120.570 0.002 0.000 2.312 153 I HA 0.460 4.630 4.170 0.000 0.000 0.290 153 I C 0.271 176.378 176.117 -0.016 0.000 1.008 153 I CA -0.619 60.672 61.300 -0.016 0.000 1.226 153 I CB 1.777 39.753 38.000 -0.039 0.000 1.371 153 I HN 0.335 nan 8.210 nan 0.000 0.468 154 V N 7.687 127.593 119.914 -0.014 0.000 2.406 154 V HA 0.237 4.357 4.120 0.000 0.000 0.272 154 V C 0.080 176.164 176.094 -0.016 0.000 1.043 154 V CA -0.514 61.778 62.300 -0.012 0.000 0.915 154 V CB 1.381 33.200 31.823 -0.008 0.000 0.988 154 V HN 0.372 nan 8.190 nan 0.000 0.466 155 V N 5.238 125.142 119.914 -0.018 0.000 2.304 155 V HA 0.556 4.676 4.120 0.000 0.000 0.278 155 V C 0.586 176.671 176.094 -0.014 0.000 1.018 155 V CA -0.619 61.670 62.300 -0.019 0.000 0.814 155 V CB 1.412 33.219 31.823 -0.026 0.000 1.021 155 V HN 0.963 nan 8.190 nan 0.000 0.440 156 A N 3.884 126.698 122.820 -0.011 0.000 2.450 156 A HA 0.470 4.790 4.320 0.000 0.000 0.255 156 A C 0.456 178.035 177.584 -0.008 0.000 1.096 156 A CA -0.013 52.019 52.037 -0.009 0.000 0.778 156 A CB -0.051 18.945 19.000 -0.007 0.000 1.031 156 A HN 0.782 nan 8.150 nan 0.000 0.494 157 N N 2.042 120.738 118.700 -0.008 0.000 2.757 157 N HA 0.131 4.871 4.740 0.000 0.000 0.296 157 N C -0.514 174.992 175.510 -0.006 0.000 1.874 157 N CA -0.276 52.770 53.050 -0.007 0.000 0.885 157 N CB 0.083 38.565 38.487 -0.008 0.000 1.242 157 N HN 0.589 nan 8.380 nan 0.000 0.488 158 N N -0.490 118.207 118.700 -0.005 0.000 2.204 158 N HA 0.075 4.815 4.740 0.000 0.000 0.219 158 N C 0.065 175.572 175.510 -0.004 0.000 1.151 158 N CA 0.100 53.148 53.050 -0.005 0.000 0.867 158 N CB 0.765 39.249 38.487 -0.005 0.000 1.043 158 N HN 0.555 nan 8.380 nan 0.000 0.516 159 S N -0.709 114.989 115.700 -0.003 0.000 4.383 159 S HA 0.307 4.777 4.470 0.000 0.000 0.216 159 S C 0.380 174.979 174.600 -0.001 0.000 1.122 159 S CA -0.199 57.999 58.200 -0.002 0.000 1.745 159 S CB 0.451 63.650 63.200 -0.001 0.000 1.094 159 S HN 0.076 nan 8.310 nan 0.000 0.754 160 T N -0.246 114.308 114.554 -0.000 0.000 2.847 160 T HA 0.521 4.871 4.350 0.000 0.000 0.279 160 T C 1.115 175.816 174.700 0.002 0.000 0.984 160 T CA -0.300 61.800 62.100 0.001 0.000 0.988 160 T CB 0.745 69.614 68.868 0.002 0.000 1.040 160 T HN 0.525 nan 8.240 nan 0.000 0.528 161 L N 0.431 121.655 121.223 0.002 0.000 2.046 161 L HA 0.034 4.374 4.340 0.000 0.000 0.208 161 L C 2.665 179.539 176.870 0.007 0.000 1.077 161 L CA 1.867 56.710 54.840 0.004 0.000 0.747 161 L CB -1.067 40.994 42.059 0.003 0.000 0.896 161 L HN 0.959 nan 8.230 nan 0.000 0.432 162 E N -0.668 119.536 120.200 0.007 0.000 2.085 162 E HA -0.254 4.096 4.350 0.000 0.000 0.194 162 E C 1.654 178.260 176.600 0.011 0.000 0.994 162 E CA 1.577 57.983 56.400 0.010 0.000 0.801 162 E CB -0.042 29.663 29.700 0.008 0.000 0.743 162 E HN 0.589 nan 8.360 nan 0.000 0.453 163 D N 0.548 120.953 120.400 0.008 0.000 2.144 163 D HA -0.162 4.478 4.640 0.000 0.000 0.199 163 D C 2.073 178.377 176.300 0.007 0.000 0.984 163 D CA 0.555 54.560 54.000 0.007 0.000 0.834 163 D CB -0.148 40.654 40.800 0.004 0.000 0.955 163 D HN 0.190 nan 8.370 nan 0.000 0.465 164 L N 1.580 122.807 121.223 0.006 0.000 2.046 164 L HA -0.143 4.197 4.340 0.000 0.000 0.208 164 L C 1.972 178.849 176.870 0.012 0.000 1.077 164 L CA 1.725 56.567 54.840 0.005 0.000 0.747 164 L CB -0.450 41.611 42.059 0.002 0.000 0.896 164 L HN -0.082 nan 8.230 nan 0.000 0.432 165 E N -0.523 119.690 120.200 0.021 0.000 2.118 165 E HA -0.259 4.091 4.350 0.000 0.000 0.195 165 E C 2.117 178.744 176.600 0.046 0.000 0.992 165 E CA 1.529 57.952 56.400 0.038 0.000 0.804 165 E CB -0.099 29.624 29.700 0.037 0.000 0.741 165 E HN 0.509 nan 8.360 nan 0.000 0.458 166 K N 0.851 121.270 120.400 0.032 0.000 2.057 166 K HA -0.121 4.199 4.320 0.000 0.000 0.206 166 K C 2.066 178.680 176.600 0.024 0.000 1.050 166 K CA 1.082 57.388 56.287 0.032 0.000 0.935 166 K CB -0.007 32.507 32.500 0.022 0.000 0.715 166 K HN -0.041 nan 8.250 nan 0.000 0.439 167 K N 0.526 120.933 120.400 0.011 0.000 2.057 167 K HA -0.096 4.224 4.320 0.000 0.000 0.207 167 K C 2.031 178.622 176.600 -0.014 0.000 1.049 167 K CA 1.106 57.392 56.287 -0.002 0.000 0.931 167 K CB -0.072 32.424 32.500 -0.008 0.000 0.714 167 K HN -0.076 nan 8.250 nan 0.000 0.440 168 V N 1.593 121.500 119.914 -0.012 0.000 2.427 168 V HA -0.228 3.892 4.120 0.000 0.000 0.248 168 V C 2.273 178.333 176.094 -0.057 0.000 1.051 168 V CA 1.675 63.947 62.300 -0.046 0.000 1.048 168 V CB -0.333 31.473 31.823 -0.027 0.000 0.666 168 V HN 0.378 nan 8.190 nan 0.000 0.456 169 E N 0.231 120.455 120.200 0.042 0.000 2.077 169 E HA -0.213 4.137 4.350 0.000 0.000 0.193 169 E C 2.337 178.966 176.600 0.048 0.000 0.989 169 E CA 1.633 58.099 56.400 0.111 0.000 0.800 169 E CB 0.050 29.844 29.700 0.157 0.000 0.746 169 E HN 0.634 nan 8.360 nan 0.000 0.452 170 E N -0.375 119.837 120.200 0.021 0.000 2.077 170 E HA -0.102 4.248 4.350 0.000 0.000 0.193 170 E C 1.257 177.844 176.600 -0.021 0.000 0.989 170 E CA 0.748 57.152 56.400 0.007 0.000 0.800 170 E CB -0.401 29.300 29.700 0.001 0.000 0.746 170 E HN 0.160 nan 8.360 nan 0.000 0.452 174 L N 1.393 122.619 121.223 0.004 0.000 2.072 174 L HA -0.031 4.309 4.340 0.000 0.000 0.205 174 L C 2.408 179.259 176.870 -0.031 0.000 1.079 174 L CA 2.158 56.981 54.840 -0.027 0.000 0.752 174 L CB 0.298 42.311 42.059 -0.075 0.000 0.906 174 L HN 0.498 nan 8.230 nan 0.000 0.436 175 V N -6.311 113.587 119.914 -0.026 0.000 3.643 175 V HA 0.092 4.212 4.120 0.000 0.000 0.280 175 V C 0.619 176.861 176.094 0.248 0.000 1.351 175 V CA -0.601 61.693 62.300 -0.010 0.000 1.073 175 V CB -0.113 31.588 31.823 -0.204 0.000 0.863 175 V HN 0.319 nan 8.190 nan 0.000 0.436 176 W N 0.000 121.290 121.300 -0.017 0.000 2.388 176 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 176 W CA 0.000 57.360 57.345 0.025 0.000 1.226 176 W CB 0.000 29.471 29.460 0.019 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535