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_D 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 0.000 175.147 175.328 -0.301 0.000 0.993 -2 H CA 0.000 55.979 56.048 -0.115 0.000 1.023 -2 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 -1 H N 3.318 122.344 119.070 -0.073 0.000 2.848 -1 H HA 0.404 4.960 4.556 -0.000 0.000 0.317 -1 H C 0.005 175.290 175.328 -0.072 0.000 1.046 -1 H CA 0.751 56.708 56.048 -0.151 0.000 1.470 -1 H CB 0.240 29.982 29.762 -0.034 0.000 1.483 -1 H HN 0.778 nan 8.280 nan 0.000 0.548 3 I N 3.481 124.017 120.570 -0.056 0.000 2.418 3 I HA 0.620 4.790 4.170 -0.000 0.000 0.287 3 I C 0.858 176.947 176.117 -0.045 0.000 1.008 3 I CA -0.425 60.855 61.300 -0.033 0.000 1.104 3 I CB 2.100 40.061 38.000 -0.066 0.000 1.264 3 I HN 0.776 nan 8.210 nan 0.000 0.438 4 G N 5.512 114.295 108.800 -0.028 0.000 2.390 4 G HA2 0.479 4.438 3.960 -0.000 0.000 0.270 4 G HA3 0.479 4.438 3.960 -0.000 0.000 0.270 4 G C -0.644 174.237 174.900 -0.033 0.000 1.211 4 G CA -0.182 44.898 45.100 -0.034 0.000 0.842 4 G HN 0.355 nan 8.290 nan 0.000 0.519 5 V N 2.194 122.084 119.914 -0.039 0.000 2.349 5 V HA 0.517 4.637 4.120 -0.000 0.000 0.284 5 V C 0.351 176.426 176.094 -0.031 0.000 1.014 5 V CA -0.456 61.822 62.300 -0.037 0.000 0.826 5 V CB 1.035 32.830 31.823 -0.046 0.000 1.009 5 V HN 0.893 nan 8.190 nan 0.000 0.431 6 T N 2.896 117.436 114.554 -0.024 0.000 2.807 6 T HA 0.955 5.304 4.350 -0.000 0.000 0.277 6 T C -0.212 174.480 174.700 -0.014 0.000 1.006 6 T CA 0.194 62.283 62.100 -0.018 0.000 1.006 6 T CB 1.915 70.773 68.868 -0.016 0.000 1.274 6 T HN 1.447 nan 8.240 nan 0.000 0.569 7 G N 1.218 110.014 108.800 -0.008 0.000 2.317 7 G HA2 0.180 4.140 3.960 -0.000 0.000 0.445 7 G HA3 0.180 4.140 3.960 -0.000 0.000 0.445 7 G C -1.351 173.548 174.900 -0.001 0.000 1.486 7 G CA -0.934 44.163 45.100 -0.005 0.000 0.991 7 G HN 0.786 nan 8.290 nan 0.000 0.660 8 K N -0.191 120.208 120.400 -0.000 0.000 2.234 8 K HA 0.311 4.630 4.320 -0.000 0.000 0.251 8 K C 1.179 177.777 176.600 -0.003 0.000 1.011 8 K CA -0.314 55.974 56.287 0.002 0.000 0.889 8 K CB 1.025 33.524 32.500 -0.002 0.000 1.011 8 K HN 0.561 nan 8.250 nan 0.000 0.505 9 I N 1.049 121.617 120.570 -0.004 0.000 2.826 9 I HA -0.169 4.001 4.170 -0.000 0.000 0.295 9 I C 1.083 177.192 176.117 -0.014 0.000 1.213 9 I CA 1.720 63.013 61.300 -0.011 0.000 1.436 9 I CB -0.077 37.908 38.000 -0.025 0.000 1.348 9 I HN 0.937 nan 8.210 nan 0.000 0.570 10 G N 3.346 112.139 108.800 -0.012 0.000 2.179 10 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 10 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 10 G C 0.803 175.697 174.900 -0.011 0.000 0.977 10 G CA 0.748 45.841 45.100 -0.012 0.000 0.641 10 G HN 0.866 nan 8.290 nan 0.000 0.533 11 T N -2.503 112.045 114.554 -0.010 0.000 2.942 11 T HA 0.405 4.755 4.350 -0.000 0.000 0.265 11 T C 2.172 176.866 174.700 -0.010 0.000 1.062 11 T CA 1.952 64.046 62.100 -0.010 0.000 1.139 11 T CB 0.209 69.072 68.868 -0.010 0.000 0.883 11 T HN 2.178 nan 8.240 nan 0.000 0.468 12 G N 0.766 109.560 108.800 -0.010 0.000 2.240 12 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.181 12 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.181 12 G C 0.637 175.528 174.900 -0.014 0.000 1.028 12 G CA 0.109 45.202 45.100 -0.011 0.000 0.760 12 G HN 0.447 nan 8.290 nan 0.000 0.508 13 K N 0.751 121.141 120.400 -0.015 0.000 2.009 13 K HA -0.074 4.246 4.320 -0.000 0.000 0.210 13 K C 2.587 179.174 176.600 -0.023 0.000 1.049 13 K CA 1.831 58.105 56.287 -0.021 0.000 0.929 13 K CB -0.238 32.250 32.500 -0.021 0.000 0.714 13 K HN 0.286 nan 8.250 nan 0.000 0.440 14 S N 0.630 116.318 115.700 -0.019 0.000 2.370 14 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 14 S C 2.081 176.671 174.600 -0.017 0.000 1.033 14 S CA 1.806 59.994 58.200 -0.020 0.000 1.011 14 S CB -0.433 62.758 63.200 -0.015 0.000 0.852 14 S HN 0.348 nan 8.310 nan 0.000 0.457 15 T N 2.098 116.645 114.554 -0.012 0.000 2.737 15 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 15 T C 1.979 176.676 174.700 -0.005 0.000 1.038 15 T CA 1.105 63.201 62.100 -0.007 0.000 1.144 15 T CB -0.455 68.410 68.868 -0.005 0.000 0.866 15 T HN 0.175 nan 8.240 nan 0.000 0.434 16 V N 1.017 120.925 119.914 -0.011 0.000 2.287 16 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 16 V C 2.838 178.922 176.094 -0.017 0.000 1.053 16 V CA 1.486 63.778 62.300 -0.014 0.000 1.027 16 V CB -0.734 31.073 31.823 -0.026 0.000 0.646 16 V HN 0.615 nan 8.190 nan 0.000 0.447 17 C N -0.693 118.591 119.300 -0.026 0.000 2.429 17 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 17 C C 2.734 177.710 174.990 -0.022 0.000 1.262 17 C CA 0.590 59.587 59.018 -0.034 0.000 1.733 17 C CB -0.960 26.752 27.740 -0.045 0.000 2.010 17 C HN 0.564 nan 8.230 nan 0.000 0.483 18 E N 0.684 120.876 120.200 -0.015 0.000 2.110 18 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 18 E C 1.953 178.560 176.600 0.011 0.000 0.988 18 E CA 1.177 57.573 56.400 -0.008 0.000 0.804 18 E CB -0.293 29.403 29.700 -0.007 0.000 0.745 18 E HN 0.664 nan 8.360 nan 0.000 0.458 19 I N 0.774 121.361 120.570 0.027 0.000 2.142 19 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 19 I C 2.503 178.698 176.117 0.129 0.000 1.078 19 I CA 0.878 62.218 61.300 0.066 0.000 1.343 19 I CB -0.336 37.712 38.000 0.079 0.000 1.046 19 I HN 0.050 nan 8.210 nan 0.000 0.405 20 L N 0.631 121.919 121.223 0.108 0.000 2.043 20 L HA -0.282 4.057 4.340 -0.000 0.000 0.212 20 L C 2.644 179.573 176.870 0.099 0.000 1.075 20 L CA 1.618 56.535 54.840 0.129 0.000 0.752 20 L CB -0.677 41.358 42.059 -0.038 0.000 0.891 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 K N 0.031 120.450 120.400 0.031 0.000 2.026 21 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 21 K C 1.981 178.591 176.600 0.017 0.000 1.048 21 K CA 1.597 57.889 56.287 0.010 0.000 0.929 21 K CB -0.001 32.488 32.500 -0.019 0.000 0.713 21 K HN 0.302 nan 8.250 nan 0.000 0.439 22 N N 0.330 119.036 118.700 0.011 0.000 2.250 22 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 22 N C 1.585 177.065 175.510 -0.050 0.000 1.017 22 N CA 0.889 53.932 53.050 -0.012 0.000 0.866 22 N CB 0.164 38.643 38.487 -0.013 0.000 0.985 22 N HN 0.178 nan 8.380 nan 0.000 0.429 23 K N -0.203 120.148 120.400 -0.082 0.000 2.202 23 K HA 0.070 4.390 4.320 -0.000 0.000 0.201 23 K C 0.784 177.102 176.600 -0.469 0.000 1.051 23 K CA 0.601 56.700 56.287 -0.313 0.000 0.977 23 K CB 0.191 32.419 32.500 -0.453 0.000 0.792 23 K HN 0.237 nan 8.250 nan 0.000 0.469 24 Y N -0.387 119.915 120.300 0.004 0.000 2.481 24 Y HA 0.216 4.766 4.550 -0.000 0.000 0.247 24 Y C 1.092 177.001 175.900 0.015 0.000 1.151 24 Y CA 0.190 58.300 58.100 0.016 0.000 1.238 24 Y CB 1.002 39.400 38.460 -0.103 0.000 1.179 24 Y HN 0.220 nan 8.280 nan 0.000 0.524 25 G N 0.795 109.654 108.800 0.099 0.000 2.160 25 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.251 25 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.251 25 G C 0.390 175.326 174.900 0.060 0.000 1.008 25 G CA 0.000 45.151 45.100 0.084 0.000 0.724 25 G HN 0.624 nan 8.290 nan 0.000 0.514 26 A N -0.318 122.513 122.820 0.018 0.000 2.483 26 A HA 0.527 4.847 4.320 -0.000 0.000 0.238 26 A C 0.304 177.908 177.584 0.032 0.000 1.070 26 A CA 0.555 52.579 52.037 -0.021 0.000 0.770 26 A CB 0.195 19.150 19.000 -0.075 0.000 1.008 26 A HN 1.209 nan 8.150 nan 0.000 0.497 27 H N 1.486 120.532 119.070 -0.040 0.000 2.705 27 H HA 0.457 5.013 4.556 -0.000 0.000 0.291 27 H C -0.725 174.577 175.328 -0.044 0.000 1.085 27 H CA -0.116 55.915 56.048 -0.029 0.000 1.357 27 H CB 0.546 30.297 29.762 -0.018 0.000 1.419 27 H HN 0.304 nan 8.280 nan 0.000 0.462 28 V N 7.038 126.764 119.914 -0.314 0.000 2.385 28 V HA 0.100 4.220 4.120 -0.000 0.000 0.269 28 V C -0.172 175.777 176.094 -0.242 0.000 1.043 28 V CA -0.730 61.445 62.300 -0.208 0.000 0.906 28 V CB 1.211 32.939 31.823 -0.158 0.000 0.995 28 V HN 0.577 nan 8.190 nan 0.000 0.467 29 V N 5.414 125.261 119.914 -0.112 0.000 2.339 29 V HA 0.207 4.327 4.120 -0.000 0.000 0.261 29 V C 0.684 176.733 176.094 -0.075 0.000 1.058 29 V CA -0.494 61.765 62.300 -0.069 0.000 0.897 29 V CB 0.805 32.623 31.823 -0.009 0.000 1.052 29 V HN 0.865 nan 8.190 nan 0.000 0.480 30 N N 4.642 123.289 118.700 -0.088 0.000 2.421 30 N HA 0.059 4.799 4.740 -0.000 0.000 0.260 30 N C 0.922 176.377 175.510 -0.090 0.000 1.173 30 N CA 0.119 53.118 53.050 -0.086 0.000 0.960 30 N CB 1.681 40.114 38.487 -0.090 0.000 1.273 30 N HN 0.397 nan 8.380 nan 0.000 0.497 31 V N 3.009 122.875 119.914 -0.080 0.000 2.626 31 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 31 V C 1.486 177.514 176.094 -0.111 0.000 1.067 31 V CA 1.301 63.554 62.300 -0.079 0.000 1.081 31 V CB -0.274 31.509 31.823 -0.066 0.000 0.686 31 V HN 0.548 nan 8.190 nan 0.000 0.468 32 D N 0.205 120.520 120.400 -0.141 0.000 2.097 32 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 32 D C 2.485 178.448 176.300 -0.563 0.000 0.989 32 D CA 1.178 55.030 54.000 -0.247 0.000 0.827 32 D CB -0.282 40.412 40.800 -0.178 0.000 0.966 32 D HN 0.226 nan 8.370 nan 0.000 0.456 33 R N 0.219 120.455 120.500 -0.440 0.000 2.091 33 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 33 R C 2.621 178.785 176.300 -0.226 0.000 1.136 33 R CA 0.571 56.429 56.100 -0.403 0.000 0.959 33 R CB -1.164 29.046 30.300 -0.150 0.000 0.856 33 R HN 0.414 nan 8.270 nan 0.000 0.437 34 I N 0.005 120.491 120.570 -0.139 0.000 2.264 34 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 34 I C 2.767 178.866 176.117 -0.031 0.000 1.111 34 I CA 1.662 62.928 61.300 -0.056 0.000 1.382 34 I CB -0.806 37.171 38.000 -0.037 0.000 1.060 34 I HN 0.456 nan 8.210 nan 0.000 0.418 35 G N -0.075 108.689 108.800 -0.060 0.000 2.440 35 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 35 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 35 G C 1.370 176.339 174.900 0.116 0.000 1.154 35 G CA 0.978 46.094 45.100 0.028 0.000 0.767 35 G HN 0.495 nan 8.290 nan 0.000 0.552 36 H N 0.251 119.337 119.070 0.026 0.000 2.421 36 H HA -0.002 4.554 4.556 -0.000 0.000 0.298 36 H C 2.603 177.942 175.328 0.017 0.000 1.087 36 H CA 1.101 57.160 56.048 0.019 0.000 1.330 36 H CB 0.203 29.975 29.762 0.016 0.000 1.388 36 H HN 0.457 nan 8.280 nan 0.000 0.526 37 E N 0.496 120.774 120.200 0.131 0.000 2.072 37 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 37 E C 2.385 179.021 176.600 0.060 0.000 0.982 37 E CA 0.904 57.349 56.400 0.077 0.000 0.803 37 E CB 0.084 29.814 29.700 0.049 0.000 0.755 37 E HN 0.181 nan 8.360 nan 0.000 0.453 38 V N 1.831 121.780 119.914 0.059 0.000 2.407 38 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 38 V C 2.320 178.444 176.094 0.049 0.000 1.055 38 V CA 1.352 63.682 62.300 0.049 0.000 1.049 38 V CB -0.429 31.424 31.823 0.051 0.000 0.662 38 V HN 0.290 nan 8.190 nan 0.000 0.455 39 L N -0.344 120.918 121.223 0.065 0.000 2.013 39 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 39 L C 2.745 179.638 176.870 0.038 0.000 1.073 39 L CA 1.662 56.535 54.840 0.054 0.000 0.753 39 L CB -0.699 41.397 42.059 0.062 0.000 0.890 39 L HN 0.358 nan 8.230 nan 0.000 0.432 40 E N 0.002 120.225 120.200 0.039 0.000 2.204 40 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 40 E C 1.981 178.594 176.600 0.021 0.000 0.990 40 E CA 0.936 57.352 56.400 0.027 0.000 0.821 40 E CB -0.093 29.624 29.700 0.028 0.000 0.750 40 E HN 0.569 nan 8.360 nan 0.000 0.477 41 E N 0.189 120.403 120.200 0.024 0.000 2.274 41 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 41 E C 1.427 178.033 176.600 0.011 0.000 0.996 41 E CA 0.921 57.331 56.400 0.017 0.000 0.840 41 E CB 0.336 30.047 29.700 0.019 0.000 0.772 41 E HN 0.116 nan 8.360 nan 0.000 0.491 42 V N -2.252 117.669 119.914 0.012 0.000 3.043 42 V HA 0.226 4.346 4.120 -0.000 0.000 0.357 42 V C 1.148 177.242 176.094 -0.000 0.000 1.372 42 V CA -0.415 61.886 62.300 0.002 0.000 1.214 42 V CB 0.242 32.065 31.823 -0.002 0.000 1.224 42 V HN 0.004 nan 8.190 nan 0.000 0.507 43 K N 1.411 121.814 120.400 0.005 0.000 2.052 43 K HA -0.284 4.036 4.320 -0.000 0.000 0.215 43 K C 2.428 179.025 176.600 -0.005 0.000 1.053 43 K CA 2.985 59.275 56.287 0.005 0.000 0.934 43 K CB -0.310 32.193 32.500 0.005 0.000 0.717 43 K HN 0.763 nan 8.250 nan 0.000 0.450 44 E N 1.462 121.655 120.200 -0.012 0.000 2.051 44 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 44 E C 2.001 178.578 176.600 -0.039 0.000 0.991 44 E CA 1.882 58.270 56.400 -0.021 0.000 0.799 44 E CB -0.622 29.066 29.700 -0.020 0.000 0.748 44 E HN 0.226 nan 8.360 nan 0.000 0.449 45 K N -0.238 120.134 120.400 -0.046 0.000 2.097 45 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 45 K C 2.475 179.003 176.600 -0.121 0.000 1.050 45 K CA 0.999 57.239 56.287 -0.079 0.000 0.938 45 K CB -0.644 31.813 32.500 -0.071 0.000 0.718 45 K HN 0.548 nan 8.250 nan 0.000 0.442 46 L N 0.215 121.394 121.223 -0.074 0.000 2.046 46 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 46 L C 2.402 179.237 176.870 -0.058 0.000 1.077 46 L CA 1.164 55.971 54.840 -0.055 0.000 0.747 46 L CB -0.717 41.387 42.059 0.075 0.000 0.896 46 L HN 0.073 nan 8.230 nan 0.000 0.432 47 V N -0.059 119.838 119.914 -0.027 0.000 2.295 47 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 47 V C 2.350 178.407 176.094 -0.062 0.000 1.049 47 V CA 1.938 64.228 62.300 -0.016 0.000 1.024 47 V CB -0.532 31.285 31.823 -0.010 0.000 0.648 47 V HN 0.463 nan 8.190 nan 0.000 0.447 48 E N -0.100 120.045 120.200 -0.092 0.000 2.160 48 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 48 E C 2.172 178.662 176.600 -0.182 0.000 0.991 48 E CA 1.275 57.609 56.400 -0.110 0.000 0.810 48 E CB -0.176 29.467 29.700 -0.096 0.000 0.742 48 E HN 0.521 nan 8.360 nan 0.000 0.466 49 L N -0.895 120.131 121.223 -0.328 0.000 2.068 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 49 L C 1.344 177.889 176.870 -0.543 0.000 1.076 49 L CA 0.778 55.254 54.840 -0.607 0.000 0.753 49 L CB 0.073 41.431 42.059 -1.168 0.000 0.910 49 L HN 0.118 nan 8.230 nan 0.000 0.439 50 F N -0.538 119.386 119.950 -0.042 0.000 2.688 50 F HA 0.474 5.001 4.527 -0.000 0.000 0.310 50 F C 1.106 176.884 175.800 -0.035 0.000 1.098 50 F CA -0.211 57.762 58.000 -0.045 0.000 1.228 50 F CB -0.145 38.819 39.000 -0.059 0.000 1.042 50 F HN 0.055 nan 8.300 nan 0.000 0.557 51 G N 0.317 109.171 108.800 0.089 0.000 2.795 51 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.664 51 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.664 51 G C 0.970 175.899 174.900 0.050 0.000 1.381 51 G CA -0.533 44.599 45.100 0.054 0.000 0.853 51 G HN 0.533 nan 8.290 nan 0.000 0.545 52 G N -0.364 108.452 108.800 0.027 0.000 2.509 52 G HA2 0.145 4.105 3.960 -0.000 0.000 0.218 52 G HA3 0.145 4.105 3.960 -0.000 0.000 0.218 52 G C 2.138 177.050 174.900 0.020 0.000 1.124 52 G CA 1.797 46.909 45.100 0.020 0.000 0.776 52 G HN 2.069 nan 8.290 nan 0.000 0.547 53 S N 0.509 116.223 115.700 0.023 0.000 2.488 53 S HA -0.146 4.324 4.470 -0.000 0.000 0.246 53 S C 1.947 176.551 174.600 0.008 0.000 0.992 53 S CA 1.283 59.490 58.200 0.013 0.000 0.963 53 S CB -0.491 62.715 63.200 0.010 0.000 0.754 53 S HN 0.738 nan 8.310 nan 0.000 0.519 54 V N -1.687 118.240 119.914 0.022 0.000 3.514 54 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 54 V C -0.009 176.090 176.094 0.008 0.000 1.346 54 V CA -0.375 61.933 62.300 0.013 0.000 1.156 54 V CB -0.963 30.886 31.823 0.043 0.000 1.029 54 V HN 0.423 nan 8.190 nan 0.000 0.428 55 L N 0.253 121.480 121.223 0.006 0.000 2.362 55 L HA 0.853 5.193 4.340 -0.000 0.000 0.275 55 L C 0.868 177.736 176.870 -0.003 0.000 0.998 55 L CA 0.293 55.134 54.840 0.002 0.000 0.820 55 L CB 1.595 43.657 42.059 0.005 0.000 1.270 55 L HN 0.267 nan 8.230 nan 0.000 0.415 56 E N 2.204 122.400 120.200 -0.006 0.000 2.430 56 E HA 0.142 4.492 4.350 -0.000 0.000 0.253 56 E C 1.116 177.713 176.600 -0.005 0.000 0.903 56 E CA 0.994 57.389 56.400 -0.007 0.000 1.082 56 E CB -0.883 nan 29.700 nan 0.000 1.751 56 E HN 0.746 nan 8.360 nan 0.000 0.530 57 D N -0.392 120.005 120.400 -0.005 0.000 2.089 57 D HA 0.328 4.967 4.640 -0.000 0.000 0.246 57 D C 1.739 178.038 176.300 -0.002 0.000 1.015 57 D CA 1.399 55.397 54.000 -0.003 0.000 0.917 57 D CB -0.686 40.112 40.800 -0.003 0.000 1.015 57 D HN 0.839 nan 8.370 nan 0.000 0.425 58 G N -1.493 107.306 108.800 -0.001 0.000 4.250 58 G HA2 0.526 4.486 3.960 -0.000 0.000 0.295 58 G HA3 0.526 4.486 3.960 -0.000 0.000 0.295 58 G C 0.224 175.124 174.900 0.000 0.000 1.081 58 G CA 1.160 46.260 45.100 0.000 0.000 0.854 58 G HN 0.771 nan 8.290 nan 0.000 0.524 59 K N -0.004 120.394 120.400 -0.002 0.000 2.208 59 K HA 0.792 5.111 4.320 -0.000 0.000 0.247 59 K C -0.114 176.482 176.600 -0.007 0.000 0.953 59 K CA -0.666 55.619 56.287 -0.004 0.000 0.837 59 K CB 1.691 34.186 32.500 -0.008 0.000 1.131 59 K HN 0.200 nan 8.250 nan 0.000 0.431 60 V N 2.577 122.486 119.914 -0.008 0.000 2.585 60 V HA 0.061 4.181 4.120 -0.000 0.000 0.296 60 V C 0.382 176.459 176.094 -0.029 0.000 1.035 60 V CA -0.536 61.757 62.300 -0.011 0.000 1.084 60 V CB 1.068 32.887 31.823 -0.006 0.000 0.953 60 V HN 0.916 nan 8.190 nan 0.000 0.483 61 N N 4.821 123.504 118.700 -0.029 0.000 2.500 61 N HA 0.225 4.965 4.740 -0.000 0.000 0.236 61 N C 1.104 176.581 175.510 -0.055 0.000 1.022 61 N CA -0.174 52.851 53.050 -0.040 0.000 0.935 61 N CB 0.658 39.127 38.487 -0.029 0.000 1.147 61 N HN 0.508 nan 8.380 nan 0.000 0.512 62 R N 1.253 121.707 120.500 -0.076 0.000 2.115 62 R HA -0.121 4.218 4.340 -0.000 0.000 0.230 62 R C 1.719 177.983 176.300 -0.060 0.000 1.111 62 R CA 0.801 56.849 56.100 -0.086 0.000 0.976 62 R CB 0.035 30.252 30.300 -0.139 0.000 0.870 62 R HN 0.337 nan 8.270 nan 0.000 0.445 63 K N 1.396 121.768 120.400 -0.046 0.000 2.002 63 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 63 K C 1.904 178.485 176.600 -0.032 0.000 1.048 63 K CA 1.439 57.712 56.287 -0.024 0.000 0.930 63 K CB -0.113 32.375 32.500 -0.020 0.000 0.714 63 K HN 0.240 nan 8.250 nan 0.000 0.438 64 K N 0.010 120.384 120.400 -0.043 0.000 2.148 64 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 64 K C 2.180 178.723 176.600 -0.094 0.000 1.050 64 K CA 1.353 57.609 56.287 -0.051 0.000 0.942 64 K CB -0.355 32.122 32.500 -0.038 0.000 0.724 64 K HN 0.186 nan 8.250 nan 0.000 0.446 65 L N 1.227 122.380 121.223 -0.117 0.000 2.072 65 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 65 L C 2.246 178.941 176.870 -0.292 0.000 1.079 65 L CA 1.627 56.340 54.840 -0.212 0.000 0.752 65 L CB -0.765 41.191 42.059 -0.172 0.000 0.906 65 L HN 0.084 nan 8.230 nan 0.000 0.436 66 A N -0.278 122.433 122.820 -0.182 0.000 1.917 66 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 66 A C 2.366 179.918 177.584 -0.054 0.000 1.182 66 A CA 1.715 53.688 52.037 -0.108 0.000 0.633 66 A CB -1.689 17.392 19.000 0.134 0.000 0.819 66 A HN 0.540 nan 8.150 nan 0.000 0.448 67 G N -0.242 108.528 108.800 -0.050 0.000 2.469 67 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 67 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 67 G C 1.505 176.352 174.900 -0.088 0.000 1.136 67 G CA 1.300 46.379 45.100 -0.035 0.000 0.759 67 G HN 0.518 nan 8.290 nan 0.000 0.562 68 I N 0.455 120.907 120.570 -0.198 0.000 2.296 68 I HA -0.058 4.112 4.170 -0.000 0.000 0.242 68 I C 2.885 178.788 176.117 -0.356 0.000 1.087 68 I CA 0.912 62.053 61.300 -0.266 0.000 1.393 68 I CB -0.179 37.604 38.000 -0.362 0.000 1.093 68 I HN 0.152 nan 8.210 nan 0.000 0.421 69 V N -1.950 117.631 119.914 -0.556 0.000 2.548 69 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 69 V C 1.799 177.512 176.094 -0.635 0.000 1.055 69 V CA 1.339 63.236 62.300 -0.671 0.000 1.065 69 V CB -0.909 30.395 31.823 -0.866 0.000 0.681 69 V HN 0.200 nan 8.190 nan 0.000 0.462 70 F N 0.858 120.580 119.950 -0.379 0.000 2.693 70 F HA 0.397 4.924 4.527 -0.000 0.000 0.303 70 F C 1.956 177.693 175.800 -0.105 0.000 1.143 70 F CA -0.126 57.589 58.000 -0.475 0.000 1.389 70 F CB -0.332 38.495 39.000 -0.288 0.000 1.060 70 F HN 0.217 nan 8.300 nan 0.000 0.535 71 E N -0.693 119.547 120.200 0.067 0.000 2.460 71 E HA 0.119 4.469 4.350 -0.000 0.000 0.200 71 E C 0.330 177.036 176.600 0.176 0.000 1.011 71 E CA 0.261 56.747 56.400 0.142 0.000 0.912 71 E CB 0.591 30.322 29.700 0.052 0.000 0.953 71 E HN 0.145 nan 8.360 nan 0.000 0.494 72 S N -0.006 115.775 115.700 0.135 0.000 2.566 72 S HA 0.300 4.770 4.470 -0.000 0.000 0.273 72 S C 0.594 175.293 174.600 0.165 0.000 1.157 72 S CA -0.710 57.578 58.200 0.145 0.000 0.938 72 S CB 1.117 64.348 63.200 0.052 0.000 1.087 72 S HN -0.093 nan 8.310 nan 0.000 0.474 73 R N 2.573 123.241 120.500 0.280 0.000 2.092 73 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 73 R C 1.197 177.566 176.300 0.114 0.000 1.119 73 R CA 1.495 57.748 56.100 0.255 0.000 0.970 73 R CB -0.445 29.997 30.300 0.237 0.000 0.864 73 R HN 0.653 nan 8.270 nan 0.000 0.440 74 E N 1.048 121.303 120.200 0.090 0.000 2.051 74 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 74 E C 1.670 178.308 176.600 0.062 0.000 0.991 74 E CA 1.474 57.913 56.400 0.065 0.000 0.799 74 E CB -0.292 29.444 29.700 0.060 0.000 0.748 74 E HN 0.455 nan 8.360 nan 0.000 0.449 75 N N -0.259 118.470 118.700 0.049 0.000 2.216 75 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 75 N C 1.588 177.091 175.510 -0.012 0.000 1.017 75 N CA 0.422 53.516 53.050 0.073 0.000 0.861 75 N CB -0.057 38.400 38.487 -0.050 0.000 0.986 75 N HN 0.013 nan 8.380 nan 0.000 0.428 76 L N 1.729 122.872 121.223 -0.134 0.000 2.046 76 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 76 L C 2.040 178.856 176.870 -0.090 0.000 1.077 76 L CA 1.775 56.486 54.840 -0.214 0.000 0.747 76 L CB -0.422 41.472 42.059 -0.276 0.000 0.896 76 L HN -0.074 nan 8.230 nan 0.000 0.432 77 K N 0.006 120.396 120.400 -0.017 0.000 2.057 77 K HA -0.165 4.154 4.320 -0.000 0.000 0.207 77 K C 2.067 178.658 176.600 -0.014 0.000 1.049 77 K CA 1.594 57.877 56.287 -0.006 0.000 0.931 77 K CB -0.132 32.384 32.500 0.027 0.000 0.714 77 K HN 0.306 nan 8.250 nan 0.000 0.440 78 K N -0.143 120.277 120.400 0.032 0.000 2.063 78 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 78 K C 1.944 178.557 176.600 0.020 0.000 1.048 78 K CA 1.442 57.744 56.287 0.025 0.000 0.928 78 K CB -0.290 32.240 32.500 0.050 0.000 0.713 78 K HN 0.062 nan 8.250 nan 0.000 0.442 79 L N 1.912 123.199 121.223 0.106 0.000 2.027 79 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 79 L C 1.807 178.599 176.870 -0.129 0.000 1.074 79 L CA 1.793 56.666 54.840 0.056 0.000 0.745 79 L CB -0.319 41.743 42.059 0.007 0.000 0.898 79 L HN 0.141 nan 8.230 nan 0.000 0.433 80 E N -0.514 119.538 120.200 -0.247 0.000 2.085 80 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 80 E C 2.267 178.666 176.600 -0.335 0.000 0.994 80 E CA 1.563 57.623 56.400 -0.568 0.000 0.801 80 E CB -0.320 29.068 29.700 -0.520 0.000 0.743 80 E HN 0.500 nan 8.360 nan 0.000 0.453 81 L N 0.455 121.591 121.223 -0.145 0.000 2.131 81 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 81 L C 2.437 179.275 176.870 -0.052 0.000 1.092 81 L CA 0.348 55.150 54.840 -0.064 0.000 0.759 81 L CB -0.186 41.849 42.059 -0.040 0.000 0.903 81 L HN 0.182 nan 8.230 nan 0.000 0.435 82 L N -0.497 120.686 121.223 -0.068 0.000 2.068 82 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 82 L C 2.243 179.100 176.870 -0.022 0.000 1.076 82 L CA 1.761 56.574 54.840 -0.046 0.000 0.753 82 L CB -0.094 41.933 42.059 -0.053 0.000 0.910 82 L HN 0.156 nan 8.230 nan 0.000 0.439 83 V N -5.039 114.855 119.914 -0.034 0.000 2.949 83 V HA -0.010 4.110 4.120 -0.000 0.000 0.245 83 V C 2.203 178.365 176.094 0.113 0.000 1.086 83 V CA 0.836 63.151 62.300 0.026 0.000 1.097 83 V CB -0.940 30.902 31.823 0.033 0.000 0.762 83 V HN 0.496 nan 8.190 nan 0.000 0.470 84 H N 1.725 120.801 119.070 0.012 0.000 2.353 84 H HA -0.031 4.524 4.556 -0.000 0.000 0.300 84 H C -0.060 175.272 175.328 0.007 0.000 1.090 84 H CA 1.846 57.900 56.048 0.010 0.000 1.327 84 H CB -1.084 28.685 29.762 0.012 0.000 1.383 84 H HN 0.458 nan 8.280 nan 0.000 0.508 85 P HA -0.127 nan 4.420 nan 0.000 0.215 85 P C 0.465 177.795 177.300 0.050 0.000 1.153 85 P CA 0.865 64.007 63.100 0.070 0.000 0.853 85 P CB 0.071 31.800 31.700 0.049 0.000 0.788 89 K N 1.266 121.672 120.400 0.010 0.000 2.103 89 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 89 K C 1.999 178.604 176.600 0.009 0.000 1.048 89 K CA 1.750 58.043 56.287 0.010 0.000 0.930 89 K CB 0.092 32.600 32.500 0.013 0.000 0.716 89 K HN -0.058 nan 8.250 nan 0.000 0.444 90 R N -0.265 120.241 120.500 0.010 0.000 2.073 90 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 90 R C 2.350 178.655 176.300 0.008 0.000 1.120 90 R CA 1.206 57.313 56.100 0.012 0.000 0.967 90 R CB -0.944 29.365 30.300 0.014 0.000 0.862 90 R HN 0.195 nan 8.270 nan 0.000 0.436 91 V N 0.690 120.603 119.914 -0.001 0.000 2.295 91 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 91 V C 2.617 178.706 176.094 -0.009 0.000 1.049 91 V CA 2.322 64.618 62.300 -0.008 0.000 1.024 91 V CB -0.656 31.153 31.823 -0.022 0.000 0.648 91 V HN 0.382 nan 8.190 nan 0.000 0.447 92 Q N 0.255 120.050 119.800 -0.008 0.000 2.112 92 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 92 Q C 2.124 178.127 176.000 0.005 0.000 0.987 92 Q CA 2.308 58.108 55.803 -0.005 0.000 0.858 92 Q CB -0.259 28.478 28.738 -0.001 0.000 0.905 92 Q HN 0.706 nan 8.270 nan 0.000 0.420 93 E N -0.387 119.819 120.200 0.010 0.000 2.077 93 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 93 E C 1.932 178.546 176.600 0.022 0.000 0.989 93 E CA 1.364 57.774 56.400 0.017 0.000 0.800 93 E CB -0.125 29.585 29.700 0.017 0.000 0.746 93 E HN 0.457 nan 8.360 nan 0.000 0.452 94 I N 0.690 121.272 120.570 0.019 0.000 2.202 94 I HA -0.269 3.900 4.170 -0.000 0.000 0.242 94 I C 2.281 178.398 176.117 0.001 0.000 1.091 94 I CA 0.937 62.249 61.300 0.020 0.000 1.368 94 I CB -0.205 37.824 38.000 0.048 0.000 1.058 94 I HN 0.114 nan 8.210 nan 0.000 0.410 95 I N 1.102 121.660 120.570 -0.020 0.000 2.151 95 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 95 I C 2.138 178.287 176.117 0.054 0.000 1.080 95 I CA 1.486 62.737 61.300 -0.081 0.000 1.339 95 I CB -0.602 37.316 38.000 -0.136 0.000 1.039 95 I HN 0.334 nan 8.210 nan 0.000 0.409 96 N N 0.519 119.269 118.700 0.083 0.000 2.223 96 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 96 N C 1.579 177.174 175.510 0.141 0.000 1.016 96 N CA 0.979 54.102 53.050 0.120 0.000 0.863 96 N CB -0.229 38.286 38.487 0.047 0.000 0.983 96 N HN 0.231 nan 8.380 nan 0.000 0.429 97 K N -0.364 120.117 120.400 0.136 0.000 2.387 97 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 97 K C 0.181 176.912 176.600 0.219 0.000 1.022 97 K CA 0.046 56.453 56.287 0.199 0.000 1.128 97 K CB 0.564 33.119 32.500 0.092 0.000 0.853 97 K HN 0.182 nan 8.250 nan 0.000 0.523 98 T N 0.900 115.558 114.554 0.174 0.000 2.848 98 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 98 T C -0.412 174.378 174.700 0.150 0.000 0.995 98 T CA -0.479 61.627 62.100 0.011 0.000 0.970 98 T CB 1.835 70.596 68.868 -0.178 0.000 0.976 98 T HN 0.074 nan 8.240 nan 0.000 0.441 99 S N 1.341 117.053 115.700 0.020 0.000 2.690 99 S HA 0.903 5.373 4.470 -0.000 0.000 0.291 99 S C 0.886 175.554 174.600 0.114 0.000 1.138 99 S CA 0.137 58.386 58.200 0.082 0.000 1.013 99 S CB 1.339 64.509 63.200 -0.050 0.000 1.053 99 S HN 1.319 nan 8.310 nan 0.000 0.539 100 G N 0.362 109.273 108.800 0.186 0.000 2.512 100 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.240 100 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.240 100 G C -0.884 174.147 174.900 0.217 0.000 1.246 100 G CA -0.187 45.054 45.100 0.235 0.000 0.919 100 G HN 0.901 nan 8.290 nan 0.000 0.577 101 L N 1.121 122.411 121.223 0.111 0.000 2.278 101 L HA 0.742 5.082 4.340 -0.000 0.000 0.287 101 L C 0.169 176.999 176.870 -0.066 0.000 1.072 101 L CA -0.352 54.403 54.840 -0.143 0.000 0.819 101 L CB 0.258 41.998 42.059 -0.532 0.000 1.176 101 L HN 0.470 nan 8.230 nan 0.000 0.435 102 I N 5.706 126.234 120.570 -0.069 0.000 2.406 102 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 102 I C -0.772 175.302 176.117 -0.072 0.000 0.999 102 I CA -0.817 60.462 61.300 -0.033 0.000 1.124 102 I CB 1.930 39.887 38.000 -0.072 0.000 1.289 102 I HN 0.212 nan 8.210 nan 0.000 0.441 103 V N 7.249 127.130 119.914 -0.054 0.000 2.409 103 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 103 V C -0.027 176.031 176.094 -0.059 0.000 1.020 103 V CA -0.451 61.804 62.300 -0.074 0.000 0.848 103 V CB 1.935 33.705 31.823 -0.088 0.000 0.990 103 V HN 0.491 nan 8.190 nan 0.000 0.430 104 I N 4.393 124.928 120.570 -0.058 0.000 2.306 104 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 104 I C 0.419 176.504 176.117 -0.053 0.000 1.036 104 I CA -0.021 61.248 61.300 -0.053 0.000 1.221 104 I CB 0.965 38.933 38.000 -0.052 0.000 1.385 104 I HN 0.657 nan 8.210 nan 0.000 0.472 105 E N 6.853 127.019 120.200 -0.056 0.000 2.089 105 E HA 0.639 4.989 4.350 -0.000 0.000 0.284 105 E C -1.007 175.564 176.600 -0.049 0.000 1.023 105 E CA -0.506 55.863 56.400 -0.051 0.000 0.819 105 E CB 0.913 30.580 29.700 -0.055 0.000 1.076 105 E HN 0.707 nan 8.360 nan 0.000 0.396 106 A N 3.655 126.450 122.820 -0.042 0.000 2.485 106 A HA 0.535 4.855 4.320 -0.000 0.000 0.285 106 A C 0.353 177.921 177.584 -0.027 0.000 1.045 106 A CA 0.053 52.066 52.037 -0.040 0.000 0.792 106 A CB 1.021 19.988 19.000 -0.055 0.000 1.307 106 A HN 0.684 nan 8.150 nan 0.000 0.406 107 A N 1.984 124.797 122.820 -0.012 0.000 1.917 107 A HA -0.042 4.277 4.320 -0.000 0.000 0.219 107 A C 1.229 178.814 177.584 0.002 0.000 1.182 107 A CA 1.820 53.859 52.037 0.002 0.000 0.633 107 A CB -0.460 18.553 19.000 0.021 0.000 0.819 107 A HN 0.970 nan 8.150 nan 0.000 0.448 108 L N 0.039 121.256 121.223 -0.010 0.000 2.928 108 L HA 0.165 4.505 4.340 -0.000 0.000 0.236 108 L C 1.577 178.408 176.870 -0.064 0.000 1.290 108 L CA -0.372 54.453 54.840 -0.024 0.000 1.099 108 L CB -0.117 41.923 42.059 -0.032 0.000 1.437 108 L HN 0.329 nan 8.230 nan 0.000 0.493 109 L N 0.743 121.939 121.223 -0.047 0.000 2.013 109 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 109 L C 2.577 179.420 176.870 -0.045 0.000 1.073 109 L CA 2.061 56.870 54.840 -0.050 0.000 0.753 109 L CB -0.252 41.786 42.059 -0.036 0.000 0.890 109 L HN 0.315 nan 8.230 nan 0.000 0.432 110 K N -0.896 119.489 120.400 -0.026 0.000 2.031 110 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 110 K C 1.444 178.036 176.600 -0.014 0.000 1.049 110 K CA 0.415 56.693 56.287 -0.015 0.000 0.939 110 K CB -0.063 32.436 32.500 -0.001 0.000 0.717 110 K HN 0.198 nan 8.250 nan 0.000 0.438 114 L N 1.149 122.343 121.223 -0.049 0.000 2.291 114 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 114 L C 2.642 179.489 176.870 -0.039 0.000 1.120 114 L CA 1.328 56.140 54.840 -0.047 0.000 0.799 114 L CB -0.195 41.828 42.059 -0.061 0.000 0.925 114 L HN 0.314 nan 8.230 nan 0.000 0.446 115 D N 0.023 120.403 120.400 -0.033 0.000 2.221 115 D HA -0.278 4.362 4.640 -0.000 0.000 0.204 115 D C 1.735 178.020 176.300 -0.026 0.000 0.982 115 D CA 1.259 55.243 54.000 -0.026 0.000 0.857 115 D CB -0.372 40.417 40.800 -0.018 0.000 0.934 115 D HN 0.429 nan 8.370 nan 0.000 0.475 116 Q N -0.246 119.540 119.800 -0.023 0.000 2.369 116 Q HA 0.092 4.432 4.340 -0.000 0.000 0.206 116 Q C 2.147 178.132 176.000 -0.024 0.000 0.963 116 Q CA 0.360 56.151 55.803 -0.020 0.000 0.894 116 Q CB 0.029 28.759 28.738 -0.014 0.000 0.965 116 Q HN 0.412 nan 8.270 nan 0.000 0.475 117 L N -0.353 120.852 121.223 -0.029 0.000 2.599 117 L HA 0.067 4.407 4.340 -0.000 0.000 0.230 117 L C 0.525 177.367 176.870 -0.045 0.000 1.141 117 L CA -0.323 54.497 54.840 -0.033 0.000 0.877 117 L CB 0.171 42.207 42.059 -0.039 0.000 1.009 117 L HN 0.129 nan 8.230 nan 0.000 0.447 118 C N 0.329 119.600 119.300 -0.048 0.000 2.358 118 C HA 0.177 4.637 4.460 -0.000 0.000 0.342 118 C C 1.601 176.538 174.990 -0.089 0.000 1.234 118 C CA -0.922 58.061 59.018 -0.059 0.000 1.969 118 C CB 1.401 29.114 27.740 -0.045 0.000 2.346 118 C HN 0.384 nan 8.230 nan 0.000 0.525 119 D N 0.002 120.327 120.400 -0.125 0.000 2.194 119 D HA -0.001 4.639 4.640 -0.000 0.000 0.204 119 D C 0.509 176.448 176.300 -0.602 0.000 0.964 119 D CA 1.465 55.294 54.000 -0.285 0.000 0.846 119 D CB 0.229 40.901 40.800 -0.214 0.000 0.962 119 D HN 0.649 nan 8.370 nan 0.000 0.490 120 H N -1.179 117.889 119.070 -0.003 0.000 2.985 120 H HA 0.455 5.010 4.556 -0.000 0.000 0.360 120 H C -0.827 174.485 175.328 -0.026 0.000 1.221 120 H CA -0.625 55.416 56.048 -0.011 0.000 1.121 120 H CB 2.085 31.840 29.762 -0.012 0.000 1.854 120 H HN -0.300 nan 8.280 nan 0.000 0.551 121 V N 2.839 122.825 119.914 0.118 0.000 2.588 121 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 121 V C 0.108 176.218 176.094 0.025 0.000 1.042 121 V CA -0.618 61.708 62.300 0.043 0.000 0.877 121 V CB 2.060 33.896 31.823 0.020 0.000 0.996 121 V HN 0.479 nan 8.190 nan 0.000 0.425 122 I N 3.381 123.949 120.570 -0.003 0.000 2.336 122 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 122 I C 0.092 176.199 176.117 -0.017 0.000 0.991 122 I CA -0.113 61.176 61.300 -0.019 0.000 1.227 122 I CB 1.827 39.802 38.000 -0.040 0.000 1.366 122 I HN 0.529 nan 8.210 nan 0.000 0.466 123 T N 5.819 120.365 114.554 -0.013 0.000 2.758 123 T HA 0.366 4.716 4.350 -0.000 0.000 0.285 123 T C -0.008 174.684 174.700 -0.014 0.000 0.981 123 T CA -0.470 61.622 62.100 -0.012 0.000 0.965 123 T CB 1.452 70.316 68.868 -0.007 0.000 0.927 123 T HN 0.177 nan 8.240 nan 0.000 0.448 124 V N 4.865 124.770 119.914 -0.015 0.000 2.498 124 V HA 0.519 4.639 4.120 -0.000 0.000 0.279 124 V C 0.472 176.560 176.094 -0.011 0.000 1.048 124 V CA -0.625 61.666 62.300 -0.014 0.000 0.967 124 V CB 0.890 32.703 31.823 -0.016 0.000 0.988 124 V HN 0.781 nan 8.190 nan 0.000 0.473 125 V N 1.851 121.759 119.914 -0.010 0.000 2.960 125 V HA 1.100 5.220 4.120 -0.000 0.000 0.315 125 V C -0.240 175.849 176.094 -0.008 0.000 1.087 125 V CA -0.618 61.677 62.300 -0.008 0.000 0.982 125 V CB 1.752 33.571 31.823 -0.007 0.000 1.039 125 V HN 1.350 nan 8.190 nan 0.000 0.437 126 A N 1.826 124.641 122.820 -0.008 0.000 2.605 126 A HA 0.822 5.142 4.320 -0.000 0.000 0.294 126 A C -0.244 177.335 177.584 -0.009 0.000 1.062 126 A CA -0.075 51.956 52.037 -0.009 0.000 0.682 126 A CB 1.207 20.201 19.000 -0.009 0.000 1.278 126 A HN 2.255 nan 8.150 nan 0.000 0.410 127 S N 0.837 116.532 115.700 -0.009 0.000 2.576 127 S HA 0.221 4.691 4.470 -0.000 0.000 0.272 127 S C 1.175 175.768 174.600 -0.012 0.000 1.352 127 S CA 0.468 58.662 58.200 -0.010 0.000 1.021 127 S CB 0.730 63.925 63.200 -0.009 0.000 0.887 127 S HN 0.983 nan 8.310 nan 0.000 0.542 128 R N 1.044 121.536 120.500 -0.013 0.000 2.081 128 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 128 R C 2.037 178.329 176.300 -0.015 0.000 1.131 128 R CA 1.814 57.904 56.100 -0.016 0.000 0.960 128 R CB -0.383 29.906 30.300 -0.018 0.000 0.856 128 R HN 0.894 nan 8.270 nan 0.000 0.436 129 E N -0.666 119.527 120.200 -0.013 0.000 2.106 129 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 129 E C 1.838 178.431 176.600 -0.011 0.000 0.984 129 E CA 1.704 58.097 56.400 -0.012 0.000 0.806 129 E CB 0.013 29.707 29.700 -0.010 0.000 0.750 129 E HN 0.381 nan 8.360 nan 0.000 0.458 130 T N 1.430 115.978 114.554 -0.010 0.000 2.708 130 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 130 T C 1.965 176.658 174.700 -0.011 0.000 1.037 130 T CA 0.877 62.971 62.100 -0.009 0.000 1.146 130 T CB -0.162 68.701 68.868 -0.008 0.000 0.865 130 T HN 0.114 nan 8.240 nan 0.000 0.435 131 I N 0.664 121.227 120.570 -0.012 0.000 2.226 131 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 131 I C 2.187 178.295 176.117 -0.016 0.000 1.100 131 I CA 1.248 62.540 61.300 -0.014 0.000 1.374 131 I CB -0.335 37.655 38.000 -0.016 0.000 1.057 131 I HN 0.213 nan 8.210 nan 0.000 0.413 132 L N 0.243 121.456 121.223 -0.016 0.000 2.141 132 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 132 L C 2.499 179.361 176.870 -0.014 0.000 1.094 132 L CA 1.097 55.926 54.840 -0.017 0.000 0.763 132 L CB -0.572 41.477 42.059 -0.017 0.000 0.908 132 L HN 0.176 nan 8.230 nan 0.000 0.437 133 K N 0.247 120.640 120.400 -0.012 0.000 2.211 133 K HA -0.122 4.197 4.320 -0.000 0.000 0.203 133 K C 2.157 178.751 176.600 -0.009 0.000 1.050 133 K CA 1.092 57.373 56.287 -0.010 0.000 0.945 133 K CB -0.052 32.443 32.500 -0.008 0.000 0.732 133 K HN 0.369 nan 8.250 nan 0.000 0.451 134 R N -0.059 120.435 120.500 -0.010 0.000 2.112 134 R HA 0.076 4.416 4.340 -0.000 0.000 0.216 134 R C 0.848 177.142 176.300 -0.010 0.000 1.080 134 R CA 0.297 56.391 56.100 -0.009 0.000 0.996 134 R CB 0.217 30.512 30.300 -0.009 0.000 0.902 134 R HN 0.030 nan 8.270 nan 0.000 0.449 135 N N 0.124 118.815 118.700 -0.014 0.000 2.295 135 N HA 0.082 4.822 4.740 -0.000 0.000 0.293 135 N C -0.026 175.472 175.510 -0.020 0.000 1.040 135 N CA -0.246 52.794 53.050 -0.016 0.000 0.840 135 N CB 1.683 40.158 38.487 -0.019 0.000 1.468 135 N HN 0.053 nan 8.380 nan 0.000 0.478 136 R N 1.874 122.363 120.500 -0.019 0.000 2.210 136 R HA 0.170 4.510 4.340 -0.000 0.000 0.203 136 R C 0.629 176.911 176.300 -0.029 0.000 1.010 136 R CA 0.753 56.841 56.100 -0.020 0.000 1.008 136 R CB 0.109 30.401 30.300 -0.014 0.000 0.923 136 R HN 0.493 nan 8.270 nan 0.000 0.469 137 E N 1.294 121.471 120.200 -0.038 0.000 2.482 137 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 137 E C 1.731 178.279 176.600 -0.088 0.000 1.047 137 E CA 0.512 56.873 56.400 -0.066 0.000 0.869 137 E CB 0.214 29.868 29.700 -0.075 0.000 0.836 137 E HN 0.479 nan 8.360 nan 0.000 0.520 138 A N 1.515 124.298 122.820 -0.062 0.000 1.898 138 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 138 A C 1.870 179.420 177.584 -0.057 0.000 1.181 138 A CA 1.631 53.632 52.037 -0.061 0.000 0.620 138 A CB -0.356 18.620 19.000 -0.040 0.000 0.819 138 A HN 0.157 nan 8.150 nan 0.000 0.442 139 D N -0.578 119.794 120.400 -0.045 0.000 2.133 139 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 139 D C 2.126 178.402 176.300 -0.041 0.000 1.001 139 D CA 1.770 55.747 54.000 -0.038 0.000 0.844 139 D CB -0.141 40.643 40.800 -0.027 0.000 0.944 139 D HN 0.452 nan 8.370 nan 0.000 0.447 140 R N -0.656 119.817 120.500 -0.045 0.000 2.090 140 R HA 0.116 4.456 4.340 -0.000 0.000 0.228 140 R C 2.298 178.591 176.300 -0.011 0.000 1.110 140 R CA 0.869 56.958 56.100 -0.018 0.000 0.973 140 R CB 0.163 30.444 30.300 -0.031 0.000 0.869 140 R HN 0.102 nan 8.270 nan 0.000 0.440 141 R N -0.244 120.174 120.500 -0.135 0.000 2.210 141 R HA 0.087 4.427 4.340 -0.000 0.000 0.203 141 R C 2.154 178.459 176.300 0.008 0.000 1.010 141 R CA 0.315 56.309 56.100 -0.177 0.000 1.008 141 R CB 0.014 30.049 30.300 -0.442 0.000 0.923 141 R HN 0.216 nan 8.270 nan 0.000 0.469 142 L N 1.109 122.310 121.223 -0.036 0.000 2.079 142 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 142 L C 2.056 178.886 176.870 -0.066 0.000 1.081 142 L CA 1.509 56.329 54.840 -0.033 0.000 0.752 142 L CB -0.267 41.765 42.059 -0.045 0.000 0.896 142 L HN 0.097 nan 8.230 nan 0.000 0.433 143 K N -0.357 119.950 120.400 -0.155 0.000 2.160 143 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 143 K C 1.209 177.511 176.600 -0.495 0.000 1.047 143 K CA 1.466 57.534 56.287 -0.364 0.000 0.930 143 K CB -0.131 32.024 32.500 -0.575 0.000 0.720 143 K HN 0.194 nan 8.250 nan 0.000 0.450 144 F N 0.363 120.326 119.950 0.020 0.000 2.645 144 F HA 0.143 4.670 4.527 -0.000 0.000 0.300 144 F C 0.900 176.735 175.800 0.059 0.000 1.115 144 F CA 0.038 58.081 58.000 0.071 0.000 1.355 144 F CB 0.361 39.462 39.000 0.169 0.000 1.026 144 F HN -0.080 nan 8.300 nan 0.000 0.536 145 Q N -0.636 119.228 119.800 0.106 0.000 2.118 145 Q HA 0.082 4.422 4.340 -0.000 0.000 0.219 145 Q C 1.063 177.085 176.000 0.036 0.000 0.794 145 Q CA 0.004 55.855 55.803 0.080 0.000 1.035 145 Q CB 0.378 29.152 28.738 0.059 0.000 1.177 145 Q HN 0.441 nan 8.270 nan 0.000 0.478 146 E N 1.634 121.842 120.200 0.014 0.000 2.204 146 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 146 E C 1.224 177.833 176.600 0.014 0.000 0.990 146 E CA 1.437 57.837 56.400 -0.000 0.000 0.821 146 E CB 0.172 29.861 29.700 -0.020 0.000 0.750 146 E HN 0.388 nan 8.360 nan 0.000 0.477 147 D N 0.292 120.710 120.400 0.031 0.000 2.349 147 D HA -0.090 4.550 4.640 -0.000 0.000 0.224 147 D C 0.402 176.718 176.300 0.028 0.000 1.029 147 D CA 0.160 54.179 54.000 0.031 0.000 0.879 147 D CB -0.100 40.727 40.800 0.044 0.000 0.906 147 D HN 0.160 nan 8.370 nan 0.000 0.528 148 I N 2.377 122.964 120.570 0.027 0.000 2.243 148 I HA 0.081 4.251 4.170 -0.000 0.000 0.297 148 I C 0.267 176.390 176.117 0.011 0.000 1.161 148 I CA -0.722 60.590 61.300 0.020 0.000 1.298 148 I CB 0.675 38.689 38.000 0.023 0.000 1.475 148 I HN -0.098 nan 8.210 nan 0.000 0.561 149 V N 4.231 124.151 119.914 0.009 0.000 2.834 149 V HA 0.629 4.748 4.120 -0.000 0.000 0.313 149 V C -2.426 173.670 176.094 0.003 0.000 1.060 149 V CA -2.530 59.773 62.300 0.005 0.000 0.989 149 V CB 0.824 32.651 31.823 0.006 0.000 1.041 149 V HN 0.355 nan 8.190 nan 0.000 0.459 150 P HA 0.211 nan 4.420 nan 0.000 0.262 150 P C -0.797 176.504 177.300 0.002 0.000 1.182 150 P CA 0.371 63.471 63.100 0.000 0.000 0.761 150 P CB 0.149 31.849 31.700 -0.001 0.000 0.795 151 Q N 2.114 121.916 119.800 0.002 0.000 2.418 151 Q HA 0.544 4.884 4.340 -0.000 0.000 0.282 151 Q C 0.241 176.247 176.000 0.009 0.000 1.044 151 Q CA -0.448 55.358 55.803 0.006 0.000 0.813 151 Q CB 1.763 30.504 28.738 0.006 0.000 1.428 151 Q HN 0.571 nan 8.270 nan 0.000 0.402 152 G N 1.933 110.743 108.800 0.016 0.000 2.561 152 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.289 152 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.289 152 G C -0.362 174.546 174.900 0.012 0.000 1.169 152 G CA 0.151 45.267 45.100 0.026 0.000 0.980 152 G HN 0.766 nan 8.290 nan 0.000 0.550 153 I N 1.224 121.796 120.570 0.003 0.000 2.304 153 I HA 0.427 4.596 4.170 -0.000 0.000 0.291 153 I C 0.393 176.500 176.117 -0.015 0.000 1.018 153 I CA -0.668 60.623 61.300 -0.014 0.000 1.260 153 I CB 1.624 39.603 38.000 -0.035 0.000 1.390 153 I HN 0.319 nan 8.210 nan 0.000 0.475 154 V N 7.705 127.611 119.914 -0.013 0.000 2.461 154 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 154 V C 0.171 176.256 176.094 -0.016 0.000 1.047 154 V CA -0.461 61.832 62.300 -0.012 0.000 0.955 154 V CB 1.435 33.253 31.823 -0.008 0.000 0.988 154 V HN 0.388 nan 8.190 nan 0.000 0.471 155 V N 5.247 125.151 119.914 -0.017 0.000 2.304 155 V HA 0.559 4.679 4.120 -0.000 0.000 0.278 155 V C 0.563 176.649 176.094 -0.013 0.000 1.018 155 V CA -0.613 61.676 62.300 -0.017 0.000 0.814 155 V CB 1.376 33.184 31.823 -0.024 0.000 1.021 155 V HN 0.969 nan 8.190 nan 0.000 0.440 156 A N 3.884 126.698 122.820 -0.010 0.000 2.409 156 A HA 0.494 4.814 4.320 -0.000 0.000 0.262 156 A C 0.415 177.994 177.584 -0.007 0.000 1.113 156 A CA -0.065 51.967 52.037 -0.008 0.000 0.790 156 A CB -0.016 18.980 19.000 -0.007 0.000 1.046 156 A HN 0.774 nan 8.150 nan 0.000 0.496 157 N N 2.001 120.697 118.700 -0.007 0.000 2.818 157 N HA 0.154 4.894 4.740 -0.000 0.000 0.301 157 N C -0.569 174.938 175.510 -0.005 0.000 1.821 157 N CA -0.246 52.800 53.050 -0.006 0.000 0.930 157 N CB 0.098 38.581 38.487 -0.007 0.000 1.263 157 N HN 0.583 nan 8.380 nan 0.000 0.487 158 N N -0.352 118.345 118.700 -0.005 0.000 2.235 158 N HA 0.114 4.854 4.740 -0.000 0.000 0.231 158 N C -0.160 175.348 175.510 -0.004 0.000 1.177 158 N CA 0.108 53.155 53.050 -0.005 0.000 0.874 158 N CB 0.773 39.257 38.487 -0.005 0.000 1.097 158 N HN 0.538 nan 8.380 nan 0.000 0.518 159 S N -0.933 114.766 115.700 -0.003 0.000 4.383 159 S HA 0.340 4.810 4.470 -0.000 0.000 0.216 159 S C 0.415 175.014 174.600 -0.001 0.000 1.122 159 S CA -0.251 57.948 58.200 -0.002 0.000 1.745 159 S CB 0.380 63.579 63.200 -0.001 0.000 1.094 159 S HN 0.070 nan 8.310 nan 0.000 0.754 160 T N -0.181 114.374 114.554 0.001 0.000 2.881 160 T HA 0.551 4.901 4.350 -0.000 0.000 0.278 160 T C 1.048 175.749 174.700 0.003 0.000 0.982 160 T CA -0.459 61.641 62.100 0.001 0.000 0.989 160 T CB 0.733 69.603 68.868 0.002 0.000 1.058 160 T HN 0.443 nan 8.240 nan 0.000 0.529 161 L N 0.549 121.774 121.223 0.003 0.000 2.046 161 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 161 L C 2.662 179.537 176.870 0.008 0.000 1.077 161 L CA 2.057 56.900 54.840 0.005 0.000 0.747 161 L CB -1.141 40.921 42.059 0.004 0.000 0.896 161 L HN 0.992 nan 8.230 nan 0.000 0.432 162 E N -0.927 119.277 120.200 0.008 0.000 2.085 162 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 162 E C 1.638 178.246 176.600 0.012 0.000 0.994 162 E CA 1.573 57.979 56.400 0.011 0.000 0.801 162 E CB -0.086 29.619 29.700 0.008 0.000 0.743 162 E HN 0.527 nan 8.360 nan 0.000 0.453 163 D N 0.480 120.886 120.400 0.009 0.000 2.144 163 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 163 D C 1.982 178.288 176.300 0.009 0.000 0.984 163 D CA 0.614 54.619 54.000 0.008 0.000 0.834 163 D CB -0.252 40.551 40.800 0.005 0.000 0.955 163 D HN 0.202 nan 8.370 nan 0.000 0.465 164 L N 1.392 122.619 121.223 0.008 0.000 2.046 164 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 164 L C 1.915 178.795 176.870 0.017 0.000 1.077 164 L CA 1.748 56.593 54.840 0.008 0.000 0.747 164 L CB -0.448 41.614 42.059 0.005 0.000 0.896 164 L HN -0.034 nan 8.230 nan 0.000 0.432 165 E N -0.996 119.219 120.200 0.025 0.000 2.085 165 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 165 E C 2.219 178.850 176.600 0.051 0.000 0.994 165 E CA 1.729 58.156 56.400 0.044 0.000 0.801 165 E CB -0.086 29.637 29.700 0.039 0.000 0.743 165 E HN 0.274 nan 8.360 nan 0.000 0.453 166 K N 0.763 121.184 120.400 0.036 0.000 2.032 166 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 166 K C 2.021 178.638 176.600 0.028 0.000 1.048 166 K CA 1.465 57.773 56.287 0.034 0.000 0.927 166 K CB -0.302 32.212 32.500 0.023 0.000 0.712 166 K HN 0.190 nan 8.250 nan 0.000 0.441 167 K N 0.062 120.471 120.400 0.015 0.000 2.097 167 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 167 K C 2.136 178.730 176.600 -0.010 0.000 1.049 167 K CA 1.383 57.671 56.287 0.001 0.000 0.933 167 K CB -0.297 32.200 32.500 -0.005 0.000 0.717 167 K HN 0.039 nan 8.250 nan 0.000 0.442 168 V N 1.587 121.499 119.914 -0.003 0.000 2.358 168 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 168 V C 2.321 178.385 176.094 -0.051 0.000 1.047 168 V CA 1.888 64.167 62.300 -0.034 0.000 1.035 168 V CB -0.378 31.442 31.823 -0.006 0.000 0.658 168 V HN 0.409 nan 8.190 nan 0.000 0.452 169 E N 0.437 120.666 120.200 0.048 0.000 2.085 169 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 169 E C 2.120 178.742 176.600 0.037 0.000 0.994 169 E CA 1.795 58.261 56.400 0.111 0.000 0.801 169 E CB -0.136 29.660 29.700 0.159 0.000 0.743 169 E HN 0.715 nan 8.360 nan 0.000 0.453 170 E N 0.174 120.384 120.200 0.016 0.000 2.110 170 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 170 E C 0.983 177.566 176.600 -0.028 0.000 0.988 170 E CA 0.674 57.076 56.400 0.002 0.000 0.804 170 E CB 0.122 29.822 29.700 0.000 0.000 0.745 170 E HN 0.090 nan 8.360 nan 0.000 0.458 174 L N 1.681 122.899 121.223 -0.008 0.000 2.056 174 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 174 L C 2.115 178.962 176.870 -0.037 0.000 1.078 174 L CA 1.754 56.573 54.840 -0.034 0.000 0.749 174 L CB -0.242 41.772 42.059 -0.075 0.000 0.901 174 L HN 0.130 nan 8.230 nan 0.000 0.433 175 V N -6.282 113.611 119.914 -0.036 0.000 3.528 175 V HA 0.145 4.265 4.120 -0.000 0.000 0.294 175 V C 0.386 176.611 176.094 0.218 0.000 1.404 175 V CA -0.626 61.651 62.300 -0.038 0.000 1.065 175 V CB -0.013 31.637 31.823 -0.289 0.000 0.904 175 V HN 0.371 nan 8.190 nan 0.000 0.435 176 W N 0.000 121.272 121.300 -0.046 0.000 2.388 176 W HA 0.000 4.660 4.660 0.000 0.000 0.303 176 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 176 W CB 0.000 29.441 29.460 -0.032 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535