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_A 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 0.000 175.271 175.328 -0.095 0.000 0.993 -2 H CA 0.000 56.052 56.048 0.006 0.000 1.023 -2 H CB 0.000 29.805 29.762 0.071 0.000 1.292 -1 H N 2.269 121.333 119.070 -0.009 0.000 2.767 -1 H HA 0.550 5.106 4.556 -0.001 0.000 0.316 -1 H C 0.297 175.637 175.328 0.021 0.000 1.059 -1 H CA 0.457 56.453 56.048 -0.087 0.000 1.461 -1 H CB 0.745 30.490 29.762 -0.028 0.000 1.475 -1 H HN 0.802 nan 8.280 nan 0.000 0.531 3 I N 3.461 124.032 120.570 0.002 0.000 2.418 3 I HA 0.663 4.832 4.170 -0.001 0.000 0.287 3 I C 0.854 176.961 176.117 -0.017 0.000 1.008 3 I CA -0.415 60.892 61.300 0.011 0.000 1.104 3 I CB 2.104 40.089 38.000 -0.024 0.000 1.264 3 I HN 0.771 nan 8.210 nan 0.000 0.438 4 G N 5.470 114.267 108.800 -0.005 0.000 2.395 4 G HA2 0.518 4.477 3.960 -0.001 0.000 0.283 4 G HA3 0.518 4.477 3.960 -0.001 0.000 0.283 4 G C -0.699 174.188 174.900 -0.022 0.000 1.178 4 G CA -0.225 44.863 45.100 -0.019 0.000 0.837 4 G HN 0.350 nan 8.290 nan 0.000 0.518 5 V N 1.884 121.779 119.914 -0.032 0.000 2.376 5 V HA 0.573 4.693 4.120 -0.001 0.000 0.287 5 V C 0.353 176.430 176.094 -0.027 0.000 1.015 5 V CA -0.478 61.802 62.300 -0.033 0.000 0.834 5 V CB 0.987 32.783 31.823 -0.044 0.000 1.001 5 V HN 0.920 nan 8.190 nan 0.000 0.428 6 T N 2.870 117.412 114.554 -0.020 0.000 2.724 6 T HA 0.958 5.308 4.350 -0.001 0.000 0.274 6 T C -0.218 174.475 174.700 -0.011 0.000 0.984 6 T CA 0.183 62.274 62.100 -0.016 0.000 1.024 6 T CB 1.934 70.795 68.868 -0.013 0.000 1.320 6 T HN 1.573 nan 8.240 nan 0.000 0.555 7 G N 1.049 109.846 108.800 -0.006 0.000 2.334 7 G HA2 0.189 4.149 3.960 -0.001 0.000 0.566 7 G HA3 0.189 4.149 3.960 -0.001 0.000 0.566 7 G C -1.399 173.501 174.900 0.001 0.000 1.413 7 G CA -0.906 44.191 45.100 -0.003 0.000 0.993 7 G HN 0.800 nan 8.290 nan 0.000 0.642 8 K N -0.308 120.093 120.400 0.001 0.000 2.234 8 K HA 0.349 4.668 4.320 -0.001 0.000 0.251 8 K C 1.173 177.773 176.600 -0.001 0.000 1.011 8 K CA -0.301 55.988 56.287 0.004 0.000 0.889 8 K CB 1.086 33.587 32.500 0.000 0.000 1.011 8 K HN 0.573 nan 8.250 nan 0.000 0.505 9 I N 0.885 121.454 120.570 -0.002 0.000 2.775 9 I HA -0.116 4.054 4.170 -0.001 0.000 0.290 9 I C 1.029 177.137 176.117 -0.014 0.000 1.203 9 I CA 1.541 62.834 61.300 -0.010 0.000 1.433 9 I CB -0.008 37.978 38.000 -0.023 0.000 1.354 9 I HN 0.932 nan 8.210 nan 0.000 0.579 10 G N 3.503 112.295 108.800 -0.013 0.000 2.184 10 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.264 10 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.264 10 G C 0.759 175.653 174.900 -0.011 0.000 0.975 10 G CA 0.838 45.931 45.100 -0.013 0.000 0.642 10 G HN 0.899 nan 8.290 nan 0.000 0.536 11 T N -2.988 111.560 114.554 -0.011 0.000 2.896 11 T HA 0.403 4.753 4.350 -0.001 0.000 0.263 11 T C 2.149 176.843 174.700 -0.010 0.000 1.050 11 T CA 1.946 64.040 62.100 -0.010 0.000 1.140 11 T CB 0.229 69.092 68.868 -0.009 0.000 0.877 11 T HN 2.090 nan 8.240 nan 0.000 0.457 12 G N 0.605 109.399 108.800 -0.011 0.000 2.407 12 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.210 12 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.210 12 G C 0.675 175.566 174.900 -0.015 0.000 1.015 12 G CA 0.128 45.221 45.100 -0.012 0.000 0.807 12 G HN 0.428 nan 8.290 nan 0.000 0.539 13 K N 0.785 121.175 120.400 -0.016 0.000 2.009 13 K HA -0.074 4.245 4.320 -0.001 0.000 0.210 13 K C 2.574 179.159 176.600 -0.024 0.000 1.049 13 K CA 1.814 58.088 56.287 -0.022 0.000 0.929 13 K CB -0.232 32.256 32.500 -0.020 0.000 0.714 13 K HN 0.261 nan 8.250 nan 0.000 0.440 14 S N 0.521 116.209 115.700 -0.020 0.000 2.383 14 S HA -0.137 4.333 4.470 -0.001 0.000 0.229 14 S C 2.023 176.611 174.600 -0.020 0.000 1.030 14 S CA 1.799 59.986 58.200 -0.021 0.000 1.002 14 S CB -0.374 62.818 63.200 -0.015 0.000 0.829 14 S HN 0.371 nan 8.310 nan 0.000 0.467 15 T N 1.928 116.473 114.554 -0.015 0.000 2.770 15 T HA -0.010 4.340 4.350 -0.001 0.000 0.263 15 T C 1.997 176.690 174.700 -0.012 0.000 1.039 15 T CA 1.072 63.165 62.100 -0.011 0.000 1.142 15 T CB -0.451 68.412 68.868 -0.008 0.000 0.868 15 T HN 0.190 nan 8.240 nan 0.000 0.435 16 V N 1.246 121.149 119.914 -0.018 0.000 2.287 16 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 16 V C 2.871 178.946 176.094 -0.031 0.000 1.053 16 V CA 1.531 63.816 62.300 -0.025 0.000 1.027 16 V CB -0.855 30.947 31.823 -0.035 0.000 0.646 16 V HN 0.606 nan 8.190 nan 0.000 0.447 17 C N -0.628 118.650 119.300 -0.037 0.000 2.425 17 C HA -0.117 4.343 4.460 -0.001 0.000 0.277 17 C C 2.752 177.721 174.990 -0.034 0.000 1.280 17 C CA 0.569 59.560 59.018 -0.045 0.000 1.744 17 C CB -0.997 26.712 27.740 -0.051 0.000 1.989 17 C HN 0.561 nan 8.230 nan 0.000 0.491 18 E N 0.820 121.006 120.200 -0.023 0.000 2.085 18 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 18 E C 1.937 178.540 176.600 0.004 0.000 0.994 18 E CA 1.232 57.624 56.400 -0.014 0.000 0.801 18 E CB -0.344 29.350 29.700 -0.011 0.000 0.743 18 E HN 0.659 nan 8.360 nan 0.000 0.453 19 I N 0.708 121.289 120.570 0.017 0.000 2.142 19 I HA -0.290 3.879 4.170 -0.001 0.000 0.240 19 I C 2.479 178.663 176.117 0.111 0.000 1.078 19 I CA 0.859 62.194 61.300 0.058 0.000 1.343 19 I CB -0.336 37.703 38.000 0.065 0.000 1.046 19 I HN 0.044 nan 8.210 nan 0.000 0.405 20 L N 0.597 121.857 121.223 0.061 0.000 2.079 20 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 20 L C 2.642 179.546 176.870 0.057 0.000 1.081 20 L CA 1.532 56.405 54.840 0.055 0.000 0.752 20 L CB -0.679 41.319 42.059 -0.102 0.000 0.896 20 L HN 0.260 nan 8.230 nan 0.000 0.433 21 K N 0.116 120.521 120.400 0.008 0.000 2.025 21 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 21 K C 1.933 178.539 176.600 0.010 0.000 1.049 21 K CA 1.530 57.813 56.287 -0.007 0.000 0.933 21 K CB 0.036 32.517 32.500 -0.033 0.000 0.714 21 K HN 0.295 nan 8.250 nan 0.000 0.438 22 N N 0.628 119.337 118.700 0.014 0.000 2.250 22 N HA -0.076 4.663 4.740 -0.001 0.000 0.181 22 N C 1.538 177.036 175.510 -0.021 0.000 1.017 22 N CA 0.976 54.026 53.050 -0.001 0.000 0.866 22 N CB 0.134 38.620 38.487 -0.002 0.000 0.985 22 N HN 0.215 nan 8.380 nan 0.000 0.429 23 K N -0.454 119.933 120.400 -0.022 0.000 2.202 23 K HA 0.084 4.404 4.320 -0.001 0.000 0.201 23 K C 0.806 177.211 176.600 -0.325 0.000 1.051 23 K CA 0.521 56.692 56.287 -0.193 0.000 0.977 23 K CB 0.221 32.562 32.500 -0.266 0.000 0.792 23 K HN 0.189 nan 8.250 nan 0.000 0.469 24 Y N -0.327 119.952 120.300 -0.035 0.000 2.467 24 Y HA 0.197 4.747 4.550 -0.001 0.000 0.250 24 Y C 1.157 177.021 175.900 -0.060 0.000 1.155 24 Y CA 0.271 58.337 58.100 -0.055 0.000 1.249 24 Y CB 1.088 39.423 38.460 -0.208 0.000 1.146 24 Y HN 0.236 nan 8.280 nan 0.000 0.524 25 G N 0.596 109.432 108.800 0.061 0.000 2.143 25 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.248 25 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.248 25 G C 0.394 175.304 174.900 0.016 0.000 0.991 25 G CA -0.031 45.099 45.100 0.049 0.000 0.689 25 G HN 0.614 nan 8.290 nan 0.000 0.522 26 A N -0.265 122.535 122.820 -0.033 0.000 2.498 26 A HA 0.521 4.841 4.320 -0.001 0.000 0.239 26 A C 0.282 177.868 177.584 0.002 0.000 1.068 26 A CA 0.585 52.583 52.037 -0.065 0.000 0.766 26 A CB 0.166 19.096 19.000 -0.117 0.000 1.003 26 A HN 1.166 nan 8.150 nan 0.000 0.497 27 H N 1.624 120.657 119.070 -0.062 0.000 2.782 27 H HA 0.449 5.004 4.556 -0.001 0.000 0.285 27 H C -0.695 174.596 175.328 -0.062 0.000 1.093 27 H CA -0.110 55.910 56.048 -0.047 0.000 1.410 27 H CB 0.482 30.221 29.762 -0.038 0.000 1.439 27 H HN 0.313 nan 8.280 nan 0.000 0.469 28 V N 7.026 126.778 119.914 -0.270 0.000 2.385 28 V HA 0.085 4.205 4.120 -0.001 0.000 0.269 28 V C -0.143 175.844 176.094 -0.178 0.000 1.043 28 V CA -0.704 61.494 62.300 -0.170 0.000 0.906 28 V CB 1.177 32.913 31.823 -0.145 0.000 0.995 28 V HN 0.564 nan 8.190 nan 0.000 0.467 29 V N 5.273 125.144 119.914 -0.072 0.000 2.339 29 V HA 0.209 4.329 4.120 -0.001 0.000 0.261 29 V C 0.624 176.679 176.094 -0.065 0.000 1.058 29 V CA -0.507 61.764 62.300 -0.047 0.000 0.897 29 V CB 0.766 32.584 31.823 -0.008 0.000 1.052 29 V HN 0.855 nan 8.190 nan 0.000 0.480 30 N N 4.591 123.243 118.700 -0.080 0.000 2.402 30 N HA 0.075 4.814 4.740 -0.001 0.000 0.259 30 N C 0.861 176.316 175.510 -0.092 0.000 1.167 30 N CA 0.120 53.120 53.050 -0.082 0.000 0.949 30 N CB 1.677 40.112 38.487 -0.085 0.000 1.212 30 N HN 0.374 nan 8.380 nan 0.000 0.493 31 V N 2.861 122.726 119.914 -0.083 0.000 2.667 31 V HA -0.156 3.963 4.120 -0.001 0.000 0.252 31 V C 1.460 177.482 176.094 -0.120 0.000 1.065 31 V CA 1.189 63.438 62.300 -0.085 0.000 1.083 31 V CB -0.298 31.483 31.823 -0.070 0.000 0.692 31 V HN 0.540 nan 8.190 nan 0.000 0.468 32 D N 0.361 120.674 120.400 -0.146 0.000 2.084 32 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 32 D C 2.495 178.418 176.300 -0.629 0.000 0.990 32 D CA 1.239 55.085 54.000 -0.257 0.000 0.826 32 D CB -0.273 40.436 40.800 -0.151 0.000 0.971 32 D HN 0.201 nan 8.370 nan 0.000 0.453 33 R N 0.095 120.307 120.500 -0.480 0.000 2.091 33 R HA -0.054 4.286 4.340 -0.001 0.000 0.238 33 R C 2.622 178.769 176.300 -0.255 0.000 1.136 33 R CA 0.688 56.534 56.100 -0.424 0.000 0.959 33 R CB -1.171 29.047 30.300 -0.136 0.000 0.856 33 R HN 0.401 nan 8.270 nan 0.000 0.437 34 I N -0.130 120.342 120.570 -0.162 0.000 2.264 34 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 34 I C 2.782 178.866 176.117 -0.056 0.000 1.111 34 I CA 1.647 62.901 61.300 -0.077 0.000 1.382 34 I CB -0.732 37.236 38.000 -0.054 0.000 1.060 34 I HN 0.448 nan 8.210 nan 0.000 0.418 35 G N -0.028 108.715 108.800 -0.094 0.000 2.476 35 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 35 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 35 G C 1.378 176.323 174.900 0.076 0.000 1.164 35 G CA 1.121 46.215 45.100 -0.010 0.000 0.768 35 G HN 0.493 nan 8.290 nan 0.000 0.560 36 H N 0.244 119.326 119.070 0.020 0.000 2.387 36 H HA -0.007 4.549 4.556 -0.001 0.000 0.299 36 H C 2.635 177.969 175.328 0.011 0.000 1.090 36 H CA 1.192 57.248 56.048 0.013 0.000 1.332 36 H CB 0.149 29.917 29.762 0.010 0.000 1.386 36 H HN 0.441 nan 8.280 nan 0.000 0.516 37 E N 0.476 120.748 120.200 0.119 0.000 2.106 37 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 37 E C 2.362 178.993 176.600 0.051 0.000 0.984 37 E CA 0.928 57.369 56.400 0.067 0.000 0.806 37 E CB 0.099 29.822 29.700 0.039 0.000 0.750 37 E HN 0.181 nan 8.360 nan 0.000 0.458 38 V N 1.556 121.499 119.914 0.048 0.000 2.343 38 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 38 V C 2.285 178.405 176.094 0.044 0.000 1.051 38 V CA 1.350 63.675 62.300 0.041 0.000 1.036 38 V CB -0.393 31.454 31.823 0.041 0.000 0.654 38 V HN 0.308 nan 8.190 nan 0.000 0.451 39 L N -0.222 121.037 121.223 0.059 0.000 2.043 39 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 39 L C 2.782 179.674 176.870 0.037 0.000 1.075 39 L CA 1.606 56.476 54.840 0.050 0.000 0.752 39 L CB -0.654 41.439 42.059 0.057 0.000 0.891 39 L HN 0.395 nan 8.230 nan 0.000 0.432 40 E N 0.188 120.411 120.200 0.037 0.000 2.153 40 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 40 E C 1.911 178.524 176.600 0.021 0.000 0.988 40 E CA 1.162 57.578 56.400 0.026 0.000 0.811 40 E CB -0.176 29.540 29.700 0.027 0.000 0.746 40 E HN 0.616 nan 8.360 nan 0.000 0.466 41 E N 0.361 120.575 120.200 0.022 0.000 2.347 41 E HA -0.075 4.274 4.350 -0.001 0.000 0.196 41 E C 1.435 178.043 176.600 0.012 0.000 1.008 41 E CA 0.823 57.233 56.400 0.016 0.000 0.852 41 E CB 0.252 29.962 29.700 0.017 0.000 0.783 41 E HN 0.138 nan 8.360 nan 0.000 0.505 42 V N -2.626 117.297 119.914 0.015 0.000 3.006 42 V HA 0.213 4.333 4.120 -0.001 0.000 0.357 42 V C 1.415 177.516 176.094 0.011 0.000 1.377 42 V CA -0.415 61.891 62.300 0.009 0.000 1.198 42 V CB 0.575 32.403 31.823 0.010 0.000 1.216 42 V HN -0.094 nan 8.190 nan 0.000 0.520 43 K N 0.912 121.320 120.400 0.012 0.000 2.034 43 K HA -0.207 4.113 4.320 -0.001 0.000 0.214 43 K C 2.206 178.810 176.600 0.007 0.000 1.051 43 K CA 2.532 58.827 56.287 0.013 0.000 0.931 43 K CB -0.384 32.122 32.500 0.010 0.000 0.715 43 K HN 0.795 nan 8.250 nan 0.000 0.446 44 E N 0.281 120.480 120.200 -0.002 0.000 2.072 44 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 44 E C 2.146 178.732 176.600 -0.023 0.000 0.985 44 E CA 1.550 57.944 56.400 -0.010 0.000 0.801 44 E CB -0.233 29.460 29.700 -0.012 0.000 0.750 44 E HN 0.473 nan 8.360 nan 0.000 0.452 45 K N 0.477 120.860 120.400 -0.027 0.000 2.097 45 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 45 K C 2.311 178.866 176.600 -0.075 0.000 1.050 45 K CA 0.557 56.812 56.287 -0.053 0.000 0.938 45 K CB -0.168 32.303 32.500 -0.048 0.000 0.718 45 K HN 0.028 nan 8.250 nan 0.000 0.442 46 L N 0.298 121.507 121.223 -0.024 0.000 2.012 46 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 46 L C 2.215 179.093 176.870 0.013 0.000 1.073 46 L CA 1.053 55.910 54.840 0.029 0.000 0.748 46 L CB -0.486 41.640 42.059 0.112 0.000 0.891 46 L HN 0.010 nan 8.230 nan 0.000 0.431 47 V N -0.581 119.339 119.914 0.010 0.000 2.343 47 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 47 V C 2.520 178.591 176.094 -0.038 0.000 1.051 47 V CA 1.615 63.919 62.300 0.008 0.000 1.036 47 V CB -0.486 31.340 31.823 0.004 0.000 0.654 47 V HN 0.433 nan 8.190 nan 0.000 0.451 48 E N -0.073 120.085 120.200 -0.069 0.000 2.118 48 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 48 E C 2.191 178.687 176.600 -0.173 0.000 0.992 48 E CA 1.416 57.757 56.400 -0.098 0.000 0.804 48 E CB -0.169 29.475 29.700 -0.092 0.000 0.741 48 E HN 0.535 nan 8.360 nan 0.000 0.458 49 L N -1.066 119.975 121.223 -0.303 0.000 2.068 49 L HA -0.084 4.255 4.340 -0.001 0.000 0.204 49 L C 1.705 178.213 176.870 -0.603 0.000 1.076 49 L CA 0.913 55.396 54.840 -0.595 0.000 0.753 49 L CB -0.100 41.318 42.059 -1.068 0.000 0.910 49 L HN 0.052 nan 8.230 nan 0.000 0.439 50 F N -0.713 119.211 119.950 -0.043 0.000 2.706 50 F HA 0.463 4.989 4.527 -0.001 0.000 0.313 50 F C 1.151 176.930 175.800 -0.036 0.000 1.096 50 F CA -0.011 57.962 58.000 -0.045 0.000 1.219 50 F CB 0.000 38.965 39.000 -0.059 0.000 1.051 50 F HN 0.064 nan 8.300 nan 0.000 0.568 51 G N 0.343 109.195 108.800 0.086 0.000 2.757 51 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.638 51 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.638 51 G C 0.948 175.879 174.900 0.052 0.000 1.344 51 G CA -0.540 44.591 45.100 0.052 0.000 0.855 51 G HN 0.501 nan 8.290 nan 0.000 0.537 52 G N -0.427 108.390 108.800 0.029 0.000 2.471 52 G HA2 0.177 4.137 3.960 -0.001 0.000 0.219 52 G HA3 0.177 4.137 3.960 -0.001 0.000 0.219 52 G C 2.207 177.119 174.900 0.021 0.000 1.125 52 G CA 2.089 47.202 45.100 0.022 0.000 0.775 52 G HN 2.058 nan 8.290 nan 0.000 0.548 53 S N 1.107 116.821 115.700 0.024 0.000 2.382 53 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 53 S C 2.376 176.978 174.600 0.003 0.000 1.027 53 S CA 1.536 59.743 58.200 0.011 0.000 0.991 53 S CB -0.934 62.272 63.200 0.010 0.000 0.823 53 S HN 0.730 nan 8.310 nan 0.000 0.469 54 V N -0.068 119.856 119.914 0.016 0.000 3.061 54 V HA 0.093 4.212 4.120 -0.001 0.000 0.269 54 V C 0.768 176.860 176.094 -0.004 0.000 1.154 54 V CA 0.805 63.103 62.300 -0.003 0.000 1.168 54 V CB -1.649 30.198 31.823 0.039 0.000 0.758 54 V HN 0.506 nan 8.190 nan 0.000 0.530 55 L N -0.911 120.313 121.223 0.002 0.000 2.313 55 L HA 0.654 4.993 4.340 -0.001 0.000 0.268 55 L C 1.133 177.999 176.870 -0.007 0.000 1.010 55 L CA -0.410 54.429 54.840 -0.002 0.000 0.814 55 L CB 1.508 43.569 42.059 0.004 0.000 1.304 55 L HN 0.020 nan 8.230 nan 0.000 0.441 56 E N -0.079 120.116 120.200 -0.008 0.000 2.192 56 E HA 0.036 4.386 4.350 -0.001 0.000 0.196 56 E C 0.090 176.686 176.600 -0.006 0.000 0.922 56 E CA 0.730 57.125 56.400 -0.009 0.000 0.924 56 E CB 0.465 30.157 29.700 -0.013 0.000 0.911 56 E HN 0.774 nan 8.360 nan 0.000 0.478 57 D N -1.302 119.095 120.400 -0.005 0.000 3.016 57 D HA 0.265 4.905 4.640 -0.001 0.000 0.237 57 D C 0.947 177.245 176.300 -0.002 0.000 1.275 57 D CA 0.602 54.600 54.000 -0.003 0.000 1.231 57 D CB -0.394 40.404 40.800 -0.004 0.000 0.924 57 D HN 0.171 nan 8.370 nan 0.000 0.200 58 G N -0.239 108.560 108.800 -0.001 0.000 3.314 58 G HA2 0.147 4.107 3.960 -0.001 0.000 0.238 58 G HA3 0.147 4.107 3.960 -0.001 0.000 0.238 58 G C -0.147 174.753 174.900 0.000 0.000 1.184 58 G CA 0.052 45.152 45.100 -0.000 0.000 0.806 58 G HN -0.005 nan 8.290 nan 0.000 0.536 59 K N 0.265 120.664 120.400 -0.002 0.000 2.345 59 K HA 0.448 4.768 4.320 -0.001 0.000 0.255 59 K C -0.442 176.155 176.600 -0.005 0.000 0.934 59 K CA -0.784 55.501 56.287 -0.003 0.000 0.801 59 K CB 3.133 35.629 32.500 -0.007 0.000 1.137 59 K HN -0.111 nan 8.250 nan 0.000 0.424 60 V N 3.385 123.297 119.914 -0.003 0.000 2.557 60 V HA -0.086 4.034 4.120 -0.001 0.000 0.301 60 V C 0.272 176.352 176.094 -0.022 0.000 1.026 60 V CA 0.273 62.569 62.300 -0.007 0.000 1.137 60 V CB -0.138 31.685 31.823 -0.001 0.000 0.917 60 V HN 0.758 nan 8.190 nan 0.000 0.484 61 N N 5.116 123.798 118.700 -0.030 0.000 2.483 61 N HA 0.291 5.030 4.740 -0.001 0.000 0.267 61 N C 0.957 176.433 175.510 -0.058 0.000 0.998 61 N CA -0.665 52.359 53.050 -0.042 0.000 0.918 61 N CB 1.384 39.850 38.487 -0.034 0.000 1.215 61 N HN 0.536 nan 8.380 nan 0.000 0.500 62 R N 2.250 122.707 120.500 -0.073 0.000 2.115 62 R HA -0.059 4.281 4.340 -0.001 0.000 0.230 62 R C 1.372 177.637 176.300 -0.058 0.000 1.111 62 R CA 1.001 57.053 56.100 -0.080 0.000 0.976 62 R CB 0.268 30.497 30.300 -0.117 0.000 0.870 62 R HN 0.533 nan 8.270 nan 0.000 0.445 63 K N 0.977 121.349 120.400 -0.046 0.000 2.026 63 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 63 K C 2.062 178.641 176.600 -0.035 0.000 1.048 63 K CA 1.198 57.469 56.287 -0.026 0.000 0.929 63 K CB -0.051 32.435 32.500 -0.022 0.000 0.713 63 K HN 0.103 nan 8.250 nan 0.000 0.439 64 K N 0.669 121.040 120.400 -0.048 0.000 2.097 64 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 64 K C 2.129 178.666 176.600 -0.106 0.000 1.049 64 K CA 0.796 57.048 56.287 -0.059 0.000 0.933 64 K CB -0.133 32.340 32.500 -0.045 0.000 0.717 64 K HN 0.020 nan 8.250 nan 0.000 0.442 65 L N 1.008 122.151 121.223 -0.133 0.000 2.072 65 L HA -0.046 4.293 4.340 -0.001 0.000 0.205 65 L C 2.179 178.863 176.870 -0.309 0.000 1.079 65 L CA 1.666 56.360 54.840 -0.244 0.000 0.752 65 L CB -0.729 41.203 42.059 -0.211 0.000 0.906 65 L HN 0.075 nan 8.230 nan 0.000 0.436 66 A N -0.383 122.326 122.820 -0.185 0.000 1.940 66 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 66 A C 2.349 179.910 177.584 -0.038 0.000 1.176 66 A CA 1.618 53.595 52.037 -0.100 0.000 0.631 66 A CB -1.633 17.464 19.000 0.163 0.000 0.814 66 A HN 0.537 nan 8.150 nan 0.000 0.446 67 G N -0.163 108.610 108.800 -0.044 0.000 2.442 67 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 67 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 67 G C 1.503 176.351 174.900 -0.086 0.000 1.141 67 G CA 1.220 46.302 45.100 -0.030 0.000 0.763 67 G HN 0.510 nan 8.290 nan 0.000 0.554 68 I N 0.590 121.044 120.570 -0.195 0.000 2.270 68 I HA -0.081 4.089 4.170 -0.001 0.000 0.239 68 I C 2.914 178.831 176.117 -0.332 0.000 1.080 68 I CA 1.084 62.233 61.300 -0.252 0.000 1.383 68 I CB -0.335 37.440 38.000 -0.375 0.000 1.097 68 I HN 0.160 nan 8.210 nan 0.000 0.420 69 V N -1.998 117.592 119.914 -0.540 0.000 2.667 69 V HA -0.124 3.995 4.120 -0.001 0.000 0.252 69 V C 1.808 177.488 176.094 -0.690 0.000 1.065 69 V CA 1.327 63.233 62.300 -0.656 0.000 1.083 69 V CB -0.951 30.364 31.823 -0.847 0.000 0.692 69 V HN 0.200 nan 8.190 nan 0.000 0.468 70 F N 1.565 121.284 119.950 -0.385 0.000 2.731 70 F HA 0.476 5.003 4.527 -0.000 0.000 0.304 70 F C 2.261 177.967 175.800 -0.157 0.000 1.133 70 F CA 0.455 58.141 58.000 -0.523 0.000 1.380 70 F CB -0.947 37.869 39.000 -0.306 0.000 1.079 70 F HN 0.440 nan 8.300 nan 0.000 0.550 71 E N -0.588 119.632 120.200 0.033 0.000 2.460 71 E HA 0.308 4.657 4.350 -0.001 0.000 0.200 71 E C 0.672 177.373 176.600 0.168 0.000 1.011 71 E CA 0.555 57.037 56.400 0.137 0.000 0.912 71 E CB 0.329 30.068 29.700 0.064 0.000 0.953 71 E HN 0.118 nan 8.360 nan 0.000 0.494 72 S N -1.593 114.171 115.700 0.107 0.000 2.543 72 S HA 0.450 4.919 4.470 -0.001 0.000 0.271 72 S C 0.323 175.004 174.600 0.135 0.000 1.148 72 S CA -0.488 57.793 58.200 0.135 0.000 0.914 72 S CB 1.327 64.564 63.200 0.062 0.000 1.096 72 S HN 0.301 nan 8.310 nan 0.000 0.471 73 R N 1.858 122.508 120.500 0.250 0.000 2.092 73 R HA 0.001 4.340 4.340 -0.001 0.000 0.231 73 R C 2.488 178.846 176.300 0.097 0.000 1.119 73 R CA 1.751 57.983 56.100 0.219 0.000 0.970 73 R CB -0.502 29.938 30.300 0.233 0.000 0.864 73 R HN 0.832 nan 8.270 nan 0.000 0.440 74 E N 1.703 121.952 120.200 0.081 0.000 2.058 74 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 74 E C 1.618 178.252 176.600 0.056 0.000 0.997 74 E CA 1.706 58.141 56.400 0.058 0.000 0.801 74 E CB -0.728 29.004 29.700 0.054 0.000 0.746 74 E HN 0.342 nan 8.360 nan 0.000 0.450 75 N N -0.128 118.605 118.700 0.055 0.000 2.142 75 N HA -0.070 4.670 4.740 -0.001 0.000 0.186 75 N C 1.898 177.422 175.510 0.024 0.000 1.023 75 N CA 1.417 54.529 53.050 0.104 0.000 0.852 75 N CB -0.381 38.107 38.487 0.002 0.000 0.998 75 N HN 0.375 nan 8.380 nan 0.000 0.424 76 L N 1.893 123.044 121.223 -0.120 0.000 2.046 76 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 76 L C 2.203 179.020 176.870 -0.087 0.000 1.077 76 L CA 1.711 56.427 54.840 -0.207 0.000 0.747 76 L CB -0.442 41.431 42.059 -0.310 0.000 0.896 76 L HN 0.056 nan 8.230 nan 0.000 0.432 77 K N -0.493 119.895 120.400 -0.020 0.000 2.057 77 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 77 K C 2.139 178.727 176.600 -0.021 0.000 1.049 77 K CA 1.630 57.911 56.287 -0.010 0.000 0.931 77 K CB -0.046 32.465 32.500 0.019 0.000 0.714 77 K HN 0.307 nan 8.250 nan 0.000 0.440 78 K N 0.406 120.816 120.400 0.017 0.000 2.063 78 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 78 K C 2.106 178.713 176.600 0.012 0.000 1.048 78 K CA 1.382 57.670 56.287 0.002 0.000 0.928 78 K CB -0.206 32.293 32.500 -0.002 0.000 0.713 78 K HN 0.112 nan 8.250 nan 0.000 0.442 79 L N 1.880 123.166 121.223 0.106 0.000 2.027 79 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 79 L C 1.846 178.634 176.870 -0.135 0.000 1.074 79 L CA 1.765 56.639 54.840 0.057 0.000 0.745 79 L CB -0.304 41.767 42.059 0.020 0.000 0.898 79 L HN 0.134 nan 8.230 nan 0.000 0.433 80 E N -0.351 119.696 120.200 -0.256 0.000 2.085 80 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 80 E C 2.290 178.685 176.600 -0.342 0.000 0.994 80 E CA 1.585 57.636 56.400 -0.582 0.000 0.801 80 E CB -0.345 29.068 29.700 -0.478 0.000 0.743 80 E HN 0.508 nan 8.360 nan 0.000 0.453 81 L N 0.550 121.687 121.223 -0.144 0.000 2.131 81 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 81 L C 2.548 179.388 176.870 -0.050 0.000 1.092 81 L CA 0.541 55.344 54.840 -0.062 0.000 0.759 81 L CB -0.273 41.761 42.059 -0.042 0.000 0.903 81 L HN 0.213 nan 8.230 nan 0.000 0.435 82 L N -0.256 120.928 121.223 -0.066 0.000 2.095 82 L HA -0.091 4.249 4.340 -0.001 0.000 0.204 82 L C 2.214 179.071 176.870 -0.022 0.000 1.080 82 L CA 1.744 56.559 54.840 -0.041 0.000 0.759 82 L CB -0.127 41.908 42.059 -0.039 0.000 0.914 82 L HN 0.135 nan 8.230 nan 0.000 0.439 83 V N -4.923 114.966 119.914 -0.041 0.000 3.263 83 V HA 0.016 4.136 4.120 -0.001 0.000 0.248 83 V C 2.199 178.359 176.094 0.110 0.000 1.145 83 V CA 0.820 63.130 62.300 0.017 0.000 1.107 83 V CB -0.966 30.869 31.823 0.019 0.000 0.797 83 V HN 0.504 nan 8.190 nan 0.000 0.467 84 H N 1.735 120.810 119.070 0.007 0.000 2.352 84 H HA -0.038 4.518 4.556 -0.001 0.000 0.299 84 H C -0.166 175.163 175.328 0.002 0.000 1.097 84 H CA 1.877 57.927 56.048 0.005 0.000 1.311 84 H CB -1.073 28.694 29.762 0.008 0.000 1.377 84 H HN 0.459 nan 8.280 nan 0.000 0.504 85 P HA -0.116 nan 4.420 nan 0.000 0.216 85 P C 0.271 177.598 177.300 0.045 0.000 1.153 85 P CA 0.853 63.993 63.100 0.066 0.000 0.848 85 P CB 0.071 31.798 31.700 0.045 0.000 0.787 89 K N 2.097 122.497 120.400 -0.000 0.000 2.113 89 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 89 K C 2.059 178.655 176.600 -0.007 0.000 1.047 89 K CA 2.034 58.320 56.287 -0.001 0.000 0.928 89 K CB 0.042 32.545 32.500 0.005 0.000 0.716 89 K HN -0.019 nan 8.250 nan 0.000 0.446 90 R N 0.238 120.734 120.500 -0.006 0.000 2.073 90 R HA -0.033 4.307 4.340 -0.001 0.000 0.229 90 R C 2.001 178.290 176.300 -0.019 0.000 1.120 90 R CA 1.230 57.324 56.100 -0.010 0.000 0.967 90 R CB -0.387 29.911 30.300 -0.004 0.000 0.862 90 R HN 0.065 nan 8.270 nan 0.000 0.436 91 V N 0.910 120.810 119.914 -0.024 0.000 2.255 91 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 91 V C 2.365 178.434 176.094 -0.042 0.000 1.051 91 V CA 2.249 64.528 62.300 -0.034 0.000 1.018 91 V CB -0.618 31.181 31.823 -0.040 0.000 0.641 91 V HN 0.444 nan 8.190 nan 0.000 0.445 92 Q N 0.424 120.203 119.800 -0.034 0.000 2.112 92 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 92 Q C 2.177 178.154 176.000 -0.038 0.000 0.987 92 Q CA 2.523 58.306 55.803 -0.033 0.000 0.858 92 Q CB -0.453 28.274 28.738 -0.017 0.000 0.905 92 Q HN 0.733 nan 8.270 nan 0.000 0.420 93 E N -0.552 119.629 120.200 -0.033 0.000 2.077 93 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 93 E C 1.897 178.458 176.600 -0.064 0.000 0.989 93 E CA 1.408 57.786 56.400 -0.037 0.000 0.800 93 E CB -0.208 29.477 29.700 -0.024 0.000 0.746 93 E HN 0.555 nan 8.360 nan 0.000 0.452 94 I N 0.755 121.286 120.570 -0.065 0.000 2.202 94 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 94 I C 2.423 178.446 176.117 -0.156 0.000 1.091 94 I CA 0.896 62.142 61.300 -0.091 0.000 1.368 94 I CB -0.197 37.779 38.000 -0.039 0.000 1.058 94 I HN 0.193 nan 8.210 nan 0.000 0.410 95 I N 0.936 121.416 120.570 -0.151 0.000 2.151 95 I HA -0.354 3.816 4.170 -0.001 0.000 0.243 95 I C 2.144 178.149 176.117 -0.187 0.000 1.080 95 I CA 1.496 62.650 61.300 -0.243 0.000 1.339 95 I CB -0.549 37.322 38.000 -0.216 0.000 1.039 95 I HN 0.319 nan 8.210 nan 0.000 0.409 96 N N 0.897 119.545 118.700 -0.087 0.000 2.223 96 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 96 N C 1.416 176.812 175.510 -0.190 0.000 1.016 96 N CA 1.209 54.242 53.050 -0.029 0.000 0.863 96 N CB -0.150 38.330 38.487 -0.012 0.000 0.983 96 N HN 0.392 nan 8.380 nan 0.000 0.429 97 K N -0.552 119.674 120.400 -0.291 0.000 2.374 97 K HA 0.155 4.475 4.320 -0.001 0.000 0.196 97 K C -0.232 175.967 176.600 -0.669 0.000 1.023 97 K CA 0.270 56.258 56.287 -0.498 0.000 1.103 97 K CB 0.633 32.987 32.500 -0.243 0.000 0.848 97 K HN -0.025 nan 8.250 nan 0.000 0.528 98 T N 0.341 114.613 114.554 -0.469 0.000 2.848 98 T HA 0.299 4.648 4.350 -0.001 0.000 0.285 98 T C -0.512 174.191 174.700 0.006 0.000 0.995 98 T CA -0.568 61.362 62.100 -0.283 0.000 0.970 98 T CB 2.086 70.719 68.868 -0.392 0.000 0.976 98 T HN -0.139 nan 8.240 nan 0.000 0.441 99 S N 1.258 117.041 115.700 0.138 0.000 2.690 99 S HA 0.907 5.377 4.470 -0.001 0.000 0.291 99 S C 0.834 175.545 174.600 0.185 0.000 1.138 99 S CA 0.133 58.482 58.200 0.248 0.000 1.013 99 S CB 1.379 64.732 63.200 0.255 0.000 1.053 99 S HN 1.312 nan 8.310 nan 0.000 0.539 100 G N 0.382 109.327 108.800 0.242 0.000 2.499 100 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.232 100 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.232 100 G C -0.885 174.166 174.900 0.251 0.000 1.251 100 G CA -0.184 45.082 45.100 0.276 0.000 0.917 100 G HN 0.931 nan 8.290 nan 0.000 0.580 101 L N 1.127 122.421 121.223 0.118 0.000 2.278 101 L HA 0.747 5.086 4.340 -0.001 0.000 0.287 101 L C 0.209 177.036 176.870 -0.072 0.000 1.072 101 L CA -0.339 54.412 54.840 -0.150 0.000 0.819 101 L CB 0.283 41.930 42.059 -0.687 0.000 1.176 101 L HN 0.486 nan 8.230 nan 0.000 0.435 102 I N 5.803 126.341 120.570 -0.054 0.000 2.433 102 I HA 0.407 4.577 4.170 -0.001 0.000 0.292 102 I C -0.851 175.230 176.117 -0.060 0.000 1.001 102 I CA -0.889 60.390 61.300 -0.036 0.000 1.119 102 I CB 1.980 39.925 38.000 -0.092 0.000 1.289 102 I HN 0.247 nan 8.210 nan 0.000 0.438 103 V N 7.291 127.175 119.914 -0.050 0.000 2.409 103 V HA 0.422 4.542 4.120 -0.001 0.000 0.291 103 V C 0.015 176.079 176.094 -0.051 0.000 1.020 103 V CA -0.470 61.791 62.300 -0.066 0.000 0.848 103 V CB 1.938 33.709 31.823 -0.086 0.000 0.990 103 V HN 0.479 nan 8.190 nan 0.000 0.430 104 I N 4.318 124.858 120.570 -0.050 0.000 2.307 104 I HA 0.334 4.503 4.170 -0.001 0.000 0.287 104 I C 0.418 176.506 176.117 -0.048 0.000 1.054 104 I CA -0.073 61.198 61.300 -0.048 0.000 1.218 104 I CB 0.957 38.929 38.000 -0.047 0.000 1.398 104 I HN 0.683 nan 8.210 nan 0.000 0.475 105 E N 6.860 127.029 120.200 -0.052 0.000 2.130 105 E HA 0.640 4.990 4.350 -0.001 0.000 0.284 105 E C -1.011 175.562 176.600 -0.046 0.000 1.018 105 E CA -0.504 55.867 56.400 -0.048 0.000 0.817 105 E CB 1.011 30.680 29.700 -0.051 0.000 1.078 105 E HN 0.730 nan 8.360 nan 0.000 0.396 106 A N 3.639 126.436 122.820 -0.039 0.000 2.500 106 A HA 0.527 4.846 4.320 -0.001 0.000 0.288 106 A C 0.314 177.883 177.584 -0.024 0.000 1.045 106 A CA 0.055 52.069 52.037 -0.037 0.000 0.830 106 A CB 0.946 19.915 19.000 -0.052 0.000 1.337 106 A HN 0.692 nan 8.150 nan 0.000 0.400 107 A N 1.915 124.729 122.820 -0.009 0.000 1.948 107 A HA -0.045 4.274 4.320 -0.001 0.000 0.220 107 A C 1.230 178.817 177.584 0.004 0.000 1.177 107 A CA 1.862 53.902 52.037 0.005 0.000 0.636 107 A CB -0.459 18.555 19.000 0.024 0.000 0.815 107 A HN 0.990 nan 8.150 nan 0.000 0.449 108 L N -0.041 121.177 121.223 -0.008 0.000 2.851 108 L HA 0.160 4.499 4.340 -0.001 0.000 0.237 108 L C 1.615 178.450 176.870 -0.058 0.000 1.257 108 L CA -0.336 54.491 54.840 -0.022 0.000 1.061 108 L CB -0.165 41.874 42.059 -0.034 0.000 1.372 108 L HN 0.333 nan 8.230 nan 0.000 0.493 109 L N 0.827 122.025 121.223 -0.042 0.000 2.013 109 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 109 L C 2.588 179.433 176.870 -0.042 0.000 1.073 109 L CA 2.066 56.878 54.840 -0.046 0.000 0.753 109 L CB -0.279 41.762 42.059 -0.031 0.000 0.890 109 L HN 0.311 nan 8.230 nan 0.000 0.432 110 K N -0.867 119.519 120.400 -0.024 0.000 2.062 110 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 110 K C 1.453 178.043 176.600 -0.016 0.000 1.051 110 K CA 0.340 56.618 56.287 -0.015 0.000 0.941 110 K CB -0.036 32.463 32.500 -0.002 0.000 0.719 110 K HN 0.209 nan 8.250 nan 0.000 0.440 114 L N 1.200 122.395 121.223 -0.047 0.000 2.217 114 L HA 0.022 4.361 4.340 -0.001 0.000 0.211 114 L C 2.696 179.547 176.870 -0.033 0.000 1.107 114 L CA 1.454 56.268 54.840 -0.044 0.000 0.783 114 L CB -0.215 41.809 42.059 -0.058 0.000 0.919 114 L HN 0.340 nan 8.230 nan 0.000 0.442 115 D N -0.484 119.899 120.400 -0.028 0.000 2.221 115 D HA -0.256 4.384 4.640 -0.001 0.000 0.204 115 D C 1.783 178.073 176.300 -0.018 0.000 0.982 115 D CA 1.109 55.097 54.000 -0.020 0.000 0.857 115 D CB -0.331 40.461 40.800 -0.015 0.000 0.934 115 D HN 0.309 nan 8.370 nan 0.000 0.475 116 Q N -0.047 119.743 119.800 -0.017 0.000 2.369 116 Q HA 0.079 4.419 4.340 -0.001 0.000 0.206 116 Q C 2.398 178.391 176.000 -0.012 0.000 0.963 116 Q CA 0.270 56.065 55.803 -0.013 0.000 0.894 116 Q CB -0.038 28.695 28.738 -0.009 0.000 0.965 116 Q HN 0.490 nan 8.270 nan 0.000 0.475 117 L N -0.502 120.713 121.223 -0.014 0.000 2.552 117 L HA 0.011 4.351 4.340 -0.001 0.000 0.227 117 L C 0.680 177.545 176.870 -0.009 0.000 1.146 117 L CA -0.099 54.734 54.840 -0.011 0.000 0.858 117 L CB -0.025 42.020 42.059 -0.023 0.000 0.969 117 L HN 0.052 nan 8.230 nan 0.000 0.451 118 C N 0.319 119.610 119.300 -0.016 0.000 2.365 118 C HA 0.150 4.609 4.460 -0.001 0.000 0.351 118 C C 1.673 176.642 174.990 -0.036 0.000 1.240 118 C CA -0.925 58.084 59.018 -0.015 0.000 2.062 118 C CB 1.402 29.134 27.740 -0.013 0.000 2.387 118 C HN 0.384 nan 8.230 nan 0.000 0.537 119 D N -0.164 120.212 120.400 -0.039 0.000 2.162 119 D HA 0.002 4.642 4.640 -0.001 0.000 0.203 119 D C 0.162 176.220 176.300 -0.403 0.000 0.967 119 D CA 1.540 55.445 54.000 -0.160 0.000 0.840 119 D CB 0.275 41.037 40.800 -0.063 0.000 0.972 119 D HN 0.696 nan 8.370 nan 0.000 0.482 120 H N -1.678 117.405 119.070 0.021 0.000 2.928 120 H HA 0.475 5.031 4.556 -0.001 0.000 0.371 120 H C -1.004 174.320 175.328 -0.007 0.000 1.186 120 H CA -0.770 55.284 56.048 0.009 0.000 1.134 120 H CB 2.396 32.165 29.762 0.012 0.000 1.824 120 H HN -0.325 nan 8.280 nan 0.000 0.554 121 V N 2.953 122.941 119.914 0.123 0.000 2.588 121 V HA 0.350 4.470 4.120 -0.001 0.000 0.304 121 V C -0.339 175.778 176.094 0.039 0.000 1.042 121 V CA -0.577 61.755 62.300 0.052 0.000 0.877 121 V CB 1.674 33.513 31.823 0.027 0.000 0.996 121 V HN 0.555 nan 8.190 nan 0.000 0.425 122 I N 3.317 123.893 120.570 0.009 0.000 2.354 122 I HA 0.416 4.586 4.170 -0.001 0.000 0.292 122 I C 0.113 176.224 176.117 -0.010 0.000 0.989 122 I CA -0.112 61.182 61.300 -0.009 0.000 1.188 122 I CB 1.984 39.965 38.000 -0.033 0.000 1.342 122 I HN 0.533 nan 8.210 nan 0.000 0.457 123 T N 5.772 120.321 114.554 -0.007 0.000 2.758 123 T HA 0.372 4.721 4.350 -0.001 0.000 0.285 123 T C -0.063 174.630 174.700 -0.011 0.000 0.981 123 T CA -0.453 61.643 62.100 -0.008 0.000 0.965 123 T CB 1.396 70.262 68.868 -0.003 0.000 0.927 123 T HN 0.163 nan 8.240 nan 0.000 0.448 124 V N 4.873 124.779 119.914 -0.013 0.000 2.498 124 V HA 0.547 4.667 4.120 -0.001 0.000 0.279 124 V C 0.424 176.512 176.094 -0.009 0.000 1.048 124 V CA -0.604 61.688 62.300 -0.013 0.000 0.967 124 V CB 0.969 32.783 31.823 -0.015 0.000 0.988 124 V HN 0.777 nan 8.190 nan 0.000 0.473 125 V N 1.697 121.606 119.914 -0.009 0.000 3.001 125 V HA 1.099 5.218 4.120 -0.001 0.000 0.314 125 V C -0.289 175.800 176.094 -0.008 0.000 1.099 125 V CA -0.660 61.636 62.300 -0.007 0.000 0.989 125 V CB 1.748 33.567 31.823 -0.006 0.000 1.040 125 V HN 1.359 nan 8.190 nan 0.000 0.434 126 A N 1.795 124.610 122.820 -0.008 0.000 2.594 126 A HA 0.822 5.141 4.320 -0.001 0.000 0.296 126 A C -0.233 177.346 177.584 -0.009 0.000 1.061 126 A CA -0.077 51.955 52.037 -0.008 0.000 0.689 126 A CB 1.226 20.221 19.000 -0.009 0.000 1.280 126 A HN 2.278 nan 8.150 nan 0.000 0.406 127 S N 1.003 116.697 115.700 -0.009 0.000 2.573 127 S HA 0.176 4.646 4.470 -0.001 0.000 0.277 127 S C 1.201 175.794 174.600 -0.011 0.000 1.346 127 S CA 0.535 58.730 58.200 -0.010 0.000 1.034 127 S CB 0.664 63.859 63.200 -0.009 0.000 0.879 127 S HN 0.979 nan 8.310 nan 0.000 0.528 128 R N 1.406 121.899 120.500 -0.013 0.000 2.083 128 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 128 R C 2.612 178.903 176.300 -0.015 0.000 1.137 128 R CA 2.097 58.188 56.100 -0.016 0.000 0.951 128 R CB -1.239 29.050 30.300 -0.018 0.000 0.851 128 R HN 0.944 nan 8.270 nan 0.000 0.434 129 E N -0.166 120.027 120.200 -0.013 0.000 2.077 129 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 129 E C 1.895 178.488 176.600 -0.011 0.000 0.989 129 E CA 1.804 58.197 56.400 -0.012 0.000 0.800 129 E CB -1.278 28.416 29.700 -0.010 0.000 0.746 129 E HN 0.579 nan 8.360 nan 0.000 0.452 130 T N 0.450 114.997 114.554 -0.011 0.000 2.708 130 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 130 T C 2.133 176.826 174.700 -0.011 0.000 1.037 130 T CA 1.342 63.436 62.100 -0.010 0.000 1.146 130 T CB -0.322 68.541 68.868 -0.009 0.000 0.865 130 T HN 0.436 nan 8.240 nan 0.000 0.435 131 I N 0.752 121.315 120.570 -0.013 0.000 2.179 131 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 131 I C 2.276 178.383 176.117 -0.017 0.000 1.088 131 I CA 1.212 62.503 61.300 -0.015 0.000 1.357 131 I CB -0.381 37.609 38.000 -0.017 0.000 1.051 131 I HN 0.200 nan 8.210 nan 0.000 0.409 132 L N 0.249 121.462 121.223 -0.017 0.000 2.083 132 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 132 L C 2.446 179.307 176.870 -0.015 0.000 1.083 132 L CA 1.456 56.285 54.840 -0.018 0.000 0.752 132 L CB -0.595 41.453 42.059 -0.018 0.000 0.899 132 L HN 0.205 nan 8.230 nan 0.000 0.433 133 K N -0.155 120.238 120.400 -0.013 0.000 2.147 133 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 133 K C 2.217 178.811 176.600 -0.011 0.000 1.049 133 K CA 1.178 57.458 56.287 -0.011 0.000 0.936 133 K CB -0.004 32.490 32.500 -0.009 0.000 0.722 133 K HN 0.264 nan 8.250 nan 0.000 0.446 134 R N -0.318 120.175 120.500 -0.012 0.000 2.128 134 R HA 0.083 4.423 4.340 -0.001 0.000 0.211 134 R C 0.537 176.830 176.300 -0.013 0.000 1.067 134 R CA 0.379 56.473 56.100 -0.011 0.000 1.010 134 R CB 0.197 30.491 30.300 -0.011 0.000 0.922 134 R HN 0.027 nan 8.270 nan 0.000 0.457 135 N N 0.300 118.991 118.700 -0.016 0.000 2.296 135 N HA 0.075 4.814 4.740 -0.001 0.000 0.294 135 N C 0.056 175.551 175.510 -0.024 0.000 1.033 135 N CA -0.327 52.711 53.050 -0.020 0.000 0.839 135 N CB 1.635 40.108 38.487 -0.023 0.000 1.395 135 N HN 0.063 nan 8.380 nan 0.000 0.479 136 R N 1.929 122.414 120.500 -0.024 0.000 2.246 136 R HA 0.199 4.539 4.340 -0.001 0.000 0.199 136 R C 0.445 176.724 176.300 -0.035 0.000 0.984 136 R CA 0.648 56.733 56.100 -0.025 0.000 1.015 136 R CB 0.114 30.402 30.300 -0.018 0.000 0.930 136 R HN 0.483 nan 8.270 nan 0.000 0.475 137 E N 1.258 121.429 120.200 -0.048 0.000 2.427 137 E HA 0.021 4.370 4.350 -0.001 0.000 0.196 137 E C 1.803 178.345 176.600 -0.098 0.000 1.028 137 E CA 0.602 56.954 56.400 -0.081 0.000 0.864 137 E CB 0.193 29.832 29.700 -0.102 0.000 0.813 137 E HN 0.489 nan 8.360 nan 0.000 0.514 138 A N 1.737 124.516 122.820 -0.068 0.000 1.877 138 A HA -0.274 4.046 4.320 -0.001 0.000 0.216 138 A C 2.123 179.672 177.584 -0.058 0.000 1.186 138 A CA 2.121 54.120 52.037 -0.063 0.000 0.620 138 A CB -1.328 17.646 19.000 -0.042 0.000 0.822 138 A HN 0.416 nan 8.150 nan 0.000 0.443 139 D N -0.532 119.840 120.400 -0.046 0.000 2.133 139 D HA -0.263 4.376 4.640 -0.001 0.000 0.192 139 D C 2.235 178.513 176.300 -0.038 0.000 1.001 139 D CA 2.030 56.008 54.000 -0.038 0.000 0.844 139 D CB -0.438 40.346 40.800 -0.027 0.000 0.944 139 D HN 0.588 nan 8.370 nan 0.000 0.447 140 R N -0.662 119.815 120.500 -0.039 0.000 2.090 140 R HA 0.045 4.384 4.340 -0.001 0.000 0.228 140 R C 2.615 178.930 176.300 0.024 0.000 1.110 140 R CA 0.806 56.905 56.100 -0.001 0.000 0.973 140 R CB 0.032 30.322 30.300 -0.016 0.000 0.869 140 R HN 0.335 nan 8.270 nan 0.000 0.440 141 R N -0.226 120.210 120.500 -0.106 0.000 2.173 141 R HA 0.098 4.438 4.340 -0.001 0.000 0.208 141 R C 2.181 178.507 176.300 0.044 0.000 1.035 141 R CA 0.353 56.385 56.100 -0.114 0.000 1.004 141 R CB 0.022 30.093 30.300 -0.381 0.000 0.917 141 R HN 0.214 nan 8.270 nan 0.000 0.462 142 L N 1.270 122.478 121.223 -0.026 0.000 2.079 142 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 142 L C 2.991 179.814 176.870 -0.079 0.000 1.081 142 L CA 1.933 56.753 54.840 -0.033 0.000 0.752 142 L CB -0.721 41.311 42.059 -0.046 0.000 0.896 142 L HN 0.258 nan 8.230 nan 0.000 0.433 143 K N 0.177 120.464 120.400 -0.189 0.000 2.281 143 K HA -0.170 4.150 4.320 -0.001 0.000 0.203 143 K C 1.292 177.558 176.600 -0.556 0.000 1.046 143 K CA 1.722 57.762 56.287 -0.411 0.000 0.938 143 K CB -1.067 31.090 32.500 -0.571 0.000 0.737 143 K HN 0.371 nan 8.250 nan 0.000 0.458 144 F N 0.475 120.448 119.950 0.040 0.000 2.668 144 F HA 0.266 4.793 4.527 -0.001 0.000 0.297 144 F C 1.439 177.280 175.800 0.069 0.000 1.124 144 F CA -0.155 57.895 58.000 0.084 0.000 1.353 144 F CB 0.785 39.895 39.000 0.183 0.000 0.992 144 F HN 0.174 nan 8.300 nan 0.000 0.524 145 Q N -0.562 119.303 119.800 0.108 0.000 2.118 145 Q HA 0.085 4.425 4.340 -0.001 0.000 0.219 145 Q C 1.049 177.070 176.000 0.036 0.000 0.794 145 Q CA 0.001 55.853 55.803 0.082 0.000 1.035 145 Q CB 0.380 29.155 28.738 0.062 0.000 1.177 145 Q HN 0.437 nan 8.270 nan 0.000 0.478 146 E N 1.709 121.917 120.200 0.014 0.000 2.267 146 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 146 E C 1.244 177.852 176.600 0.014 0.000 0.998 146 E CA 1.468 57.868 56.400 -0.000 0.000 0.830 146 E CB 0.146 29.834 29.700 -0.020 0.000 0.751 146 E HN 0.397 nan 8.360 nan 0.000 0.491 147 D N 0.330 120.749 120.400 0.031 0.000 2.349 147 D HA -0.088 4.552 4.640 -0.001 0.000 0.224 147 D C 0.410 176.727 176.300 0.027 0.000 1.029 147 D CA 0.144 54.163 54.000 0.031 0.000 0.879 147 D CB -0.054 40.772 40.800 0.042 0.000 0.906 147 D HN 0.178 nan 8.370 nan 0.000 0.528 148 I N 2.466 123.052 120.570 0.027 0.000 2.243 148 I HA 0.086 4.256 4.170 -0.001 0.000 0.297 148 I C 0.260 176.384 176.117 0.012 0.000 1.161 148 I CA -0.694 60.619 61.300 0.021 0.000 1.298 148 I CB 0.654 38.670 38.000 0.025 0.000 1.475 148 I HN -0.116 nan 8.210 nan 0.000 0.561 149 V N 3.940 123.860 119.914 0.010 0.000 2.850 149 V HA 0.635 4.754 4.120 -0.001 0.000 0.315 149 V C -2.465 173.632 176.094 0.005 0.000 1.064 149 V CA -2.557 59.746 62.300 0.006 0.000 0.979 149 V CB 0.855 32.681 31.823 0.006 0.000 1.039 149 V HN 0.346 nan 8.190 nan 0.000 0.452 150 P HA 0.263 nan 4.420 nan 0.000 0.264 150 P C -0.830 176.473 177.300 0.005 0.000 1.193 150 P CA 0.240 63.342 63.100 0.003 0.000 0.763 150 P CB 0.165 31.866 31.700 0.002 0.000 0.810 151 Q N 1.965 121.769 119.800 0.005 0.000 2.456 151 Q HA 0.600 4.940 4.340 -0.001 0.000 0.284 151 Q C 0.258 176.266 176.000 0.013 0.000 1.061 151 Q CA -0.662 55.147 55.803 0.009 0.000 0.799 151 Q CB 1.774 30.516 28.738 0.007 0.000 1.445 151 Q HN 0.546 nan 8.270 nan 0.000 0.411 152 G N 1.618 110.430 108.800 0.020 0.000 2.536 152 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.280 152 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.280 152 G C -0.413 174.503 174.900 0.027 0.000 1.152 152 G CA 0.089 45.209 45.100 0.033 0.000 0.970 152 G HN 0.771 nan 8.290 nan 0.000 0.549 153 I N 1.119 121.703 120.570 0.022 0.000 2.321 153 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 153 I C 0.332 176.447 176.117 -0.003 0.000 0.998 153 I CA -0.716 60.587 61.300 0.006 0.000 1.227 153 I CB 1.725 39.719 38.000 -0.009 0.000 1.368 153 I HN 0.317 nan 8.210 nan 0.000 0.466 154 V N 7.693 127.605 119.914 -0.003 0.000 2.406 154 V HA 0.222 4.341 4.120 -0.001 0.000 0.272 154 V C 0.107 176.195 176.094 -0.010 0.000 1.043 154 V CA -0.479 61.818 62.300 -0.005 0.000 0.915 154 V CB 1.499 33.321 31.823 -0.002 0.000 0.988 154 V HN 0.394 nan 8.190 nan 0.000 0.466 155 V N 5.312 125.218 119.914 -0.013 0.000 2.304 155 V HA 0.547 4.667 4.120 -0.001 0.000 0.278 155 V C 0.567 176.654 176.094 -0.011 0.000 1.018 155 V CA -0.632 61.659 62.300 -0.014 0.000 0.814 155 V CB 1.445 33.255 31.823 -0.022 0.000 1.021 155 V HN 0.962 nan 8.190 nan 0.000 0.440 156 A N 3.942 126.758 122.820 -0.008 0.000 2.454 156 A HA 0.454 4.774 4.320 -0.001 0.000 0.260 156 A C 0.429 178.009 177.584 -0.007 0.000 1.106 156 A CA -0.003 52.030 52.037 -0.007 0.000 0.780 156 A CB -0.080 18.917 19.000 -0.005 0.000 1.044 156 A HN 0.774 nan 8.150 nan 0.000 0.498 157 N N 2.172 120.868 118.700 -0.007 0.000 2.886 157 N HA 0.149 4.889 4.740 -0.001 0.000 0.285 157 N C -0.509 174.997 175.510 -0.006 0.000 1.706 157 N CA -0.267 52.780 53.050 -0.006 0.000 0.904 157 N CB 0.091 38.573 38.487 -0.008 0.000 1.224 157 N HN 0.591 nan 8.380 nan 0.000 0.488 158 N N -0.389 118.308 118.700 -0.005 0.000 2.200 158 N HA 0.090 4.830 4.740 -0.001 0.000 0.224 158 N C -0.048 175.460 175.510 -0.004 0.000 1.179 158 N CA 0.105 53.152 53.050 -0.005 0.000 0.877 158 N CB 0.771 39.255 38.487 -0.005 0.000 1.072 158 N HN 0.555 nan 8.380 nan 0.000 0.519 159 S N -0.775 114.923 115.700 -0.003 0.000 4.383 159 S HA 0.328 4.797 4.470 -0.001 0.000 0.216 159 S C 0.413 175.012 174.600 -0.001 0.000 1.122 159 S CA -0.228 57.971 58.200 -0.002 0.000 1.745 159 S CB 0.457 63.656 63.200 -0.001 0.000 1.094 159 S HN 0.070 nan 8.310 nan 0.000 0.754 160 T N -0.310 114.244 114.554 0.000 0.000 2.847 160 T HA 0.530 4.880 4.350 -0.001 0.000 0.279 160 T C 1.075 175.776 174.700 0.002 0.000 0.984 160 T CA -0.358 61.743 62.100 0.001 0.000 0.988 160 T CB 0.698 69.567 68.868 0.002 0.000 1.040 160 T HN 0.503 nan 8.240 nan 0.000 0.528 161 L N 1.420 122.644 121.223 0.002 0.000 2.056 161 L HA 0.108 4.448 4.340 -0.001 0.000 0.207 161 L C 3.001 179.875 176.870 0.008 0.000 1.078 161 L CA 2.647 57.489 54.840 0.004 0.000 0.749 161 L CB -1.617 40.444 42.059 0.003 0.000 0.901 161 L HN 1.029 nan 8.230 nan 0.000 0.433 162 E N -0.774 119.431 120.200 0.008 0.000 2.085 162 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 162 E C 1.899 178.506 176.600 0.012 0.000 0.994 162 E CA 1.696 58.103 56.400 0.010 0.000 0.801 162 E CB -1.002 28.703 29.700 0.008 0.000 0.743 162 E HN 0.653 nan 8.360 nan 0.000 0.453 163 D N -0.310 120.095 120.400 0.008 0.000 2.144 163 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 163 D C 2.041 178.346 176.300 0.008 0.000 0.978 163 D CA 1.208 55.213 54.000 0.008 0.000 0.833 163 D CB -0.246 40.556 40.800 0.004 0.000 0.961 163 D HN 0.353 nan 8.370 nan 0.000 0.470 164 L N 1.470 122.697 121.223 0.007 0.000 2.046 164 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 164 L C 1.956 178.834 176.870 0.013 0.000 1.077 164 L CA 1.735 56.578 54.840 0.005 0.000 0.747 164 L CB -0.431 41.630 42.059 0.002 0.000 0.896 164 L HN -0.075 nan 8.230 nan 0.000 0.432 165 E N -1.025 119.187 120.200 0.021 0.000 2.118 165 E HA -0.239 4.111 4.350 -0.001 0.000 0.195 165 E C 2.270 178.898 176.600 0.047 0.000 0.992 165 E CA 1.588 58.011 56.400 0.039 0.000 0.804 165 E CB -0.026 29.697 29.700 0.038 0.000 0.741 165 E HN 0.244 nan 8.360 nan 0.000 0.458 166 K N 0.567 120.987 120.400 0.033 0.000 2.026 166 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 166 K C 1.987 178.604 176.600 0.027 0.000 1.048 166 K CA 1.471 57.778 56.287 0.033 0.000 0.929 166 K CB -0.214 32.299 32.500 0.023 0.000 0.713 166 K HN 0.151 nan 8.250 nan 0.000 0.439 167 K N -0.088 120.320 120.400 0.014 0.000 2.097 167 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 167 K C 2.077 178.671 176.600 -0.010 0.000 1.050 167 K CA 1.332 57.620 56.287 0.001 0.000 0.938 167 K CB -0.234 32.263 32.500 -0.005 0.000 0.718 167 K HN 0.027 nan 8.250 nan 0.000 0.442 168 V N 1.704 121.613 119.914 -0.009 0.000 2.427 168 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 168 V C 2.346 178.405 176.094 -0.058 0.000 1.051 168 V CA 1.766 64.038 62.300 -0.046 0.000 1.048 168 V CB -0.356 31.450 31.823 -0.030 0.000 0.666 168 V HN 0.408 nan 8.190 nan 0.000 0.456 169 E N 0.386 120.613 120.200 0.045 0.000 2.077 169 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 169 E C 2.107 178.742 176.600 0.058 0.000 0.989 169 E CA 1.742 58.217 56.400 0.125 0.000 0.800 169 E CB -0.050 29.751 29.700 0.168 0.000 0.746 169 E HN 0.716 nan 8.360 nan 0.000 0.452 170 E N 0.152 120.368 120.200 0.026 0.000 2.110 170 E HA -0.080 4.270 4.350 -0.001 0.000 0.193 170 E C 0.988 177.578 176.600 -0.017 0.000 0.988 170 E CA 0.636 57.043 56.400 0.011 0.000 0.804 170 E CB 0.203 29.907 29.700 0.007 0.000 0.745 170 E HN 0.051 nan 8.360 nan 0.000 0.458 174 L N 1.379 122.597 121.223 -0.009 0.000 2.072 174 L HA 0.019 4.359 4.340 -0.001 0.000 0.205 174 L C 2.227 179.062 176.870 -0.059 0.000 1.079 174 L CA 2.153 56.971 54.840 -0.036 0.000 0.752 174 L CB -0.112 41.909 42.059 -0.064 0.000 0.906 174 L HN 0.334 nan 8.230 nan 0.000 0.436 175 V N -6.145 113.719 119.914 -0.084 0.000 3.645 175 V HA 0.088 4.207 4.120 -0.001 0.000 0.275 175 V C 0.708 176.872 176.094 0.118 0.000 1.356 175 V CA -0.604 61.606 62.300 -0.149 0.000 1.051 175 V CB -0.003 31.517 31.823 -0.505 0.000 0.828 175 V HN 0.338 nan 8.190 nan 0.000 0.441 176 W N 0.000 121.257 121.300 -0.072 0.000 2.388 176 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 176 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 176 W CB 0.000 29.448 29.460 -0.020 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535