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 2w7u_1_B DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AKSNDIFKNR DATA SEQUENCE VSAHHSSKGK GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSGKDESEK NFGVYFTPQL KEFIQNNIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.058 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.721 29.700 0.035 0.000 0.812 2 K N 1.337 121.728 120.400 -0.015 0.000 2.575 2 K HA 0.399 4.743 4.320 0.040 0.000 0.236 2 K C -1.668 174.873 176.600 -0.098 0.000 0.976 2 K CA -0.466 55.753 56.287 -0.113 0.000 0.985 2 K CB 0.632 32.928 32.500 -0.341 0.000 1.198 2 K HN 0.538 nan 8.250 nan 0.000 0.464 3 N N 2.382 121.069 118.700 -0.021 0.000 2.578 3 N HA 0.263 5.027 4.740 0.040 0.000 0.282 3 N C -2.229 173.309 175.510 0.046 0.000 1.119 3 N CA -0.461 52.588 53.050 -0.002 0.000 0.948 3 N CB 1.886 40.378 38.487 0.008 0.000 1.546 3 N HN 0.112 nan 8.380 nan 0.000 0.525 4 V N 4.063 124.009 119.914 0.053 0.000 2.841 4 V HA 0.340 4.484 4.120 0.040 0.000 0.258 4 V C -1.247 174.938 176.094 0.152 0.000 0.973 4 V CA -0.661 61.695 62.300 0.093 0.000 0.921 4 V CB 1.199 33.030 31.823 0.014 0.000 1.053 4 V HN 0.543 nan 8.190 nan 0.000 0.498 5 K N 2.750 123.267 120.400 0.195 0.000 2.376 5 K HA 0.486 4.830 4.320 0.040 0.000 0.257 5 K C -0.308 176.360 176.600 0.114 0.000 0.939 5 K CA -0.569 55.802 56.287 0.139 0.000 0.809 5 K CB 3.038 35.575 32.500 0.062 0.000 1.121 5 K HN 0.651 nan 8.250 nan 0.000 0.425 6 E N 3.723 123.927 120.200 0.008 0.000 2.324 6 E HA 0.090 4.463 4.350 0.040 0.000 0.271 6 E C -0.371 176.034 176.600 -0.326 0.000 1.028 6 E CA -0.381 55.789 56.400 -0.383 0.000 0.890 6 E CB 0.605 30.062 29.700 -0.404 0.000 1.004 6 E HN 0.318 nan 8.360 nan 0.000 0.431 7 I N 5.420 125.732 120.570 -0.430 0.000 2.281 7 I HA 0.025 4.219 4.170 0.040 0.000 0.293 7 I C 1.297 177.190 176.117 -0.373 0.000 1.085 7 I CA -0.005 61.024 61.300 -0.452 0.000 1.257 7 I CB 0.433 38.014 38.000 -0.698 0.000 1.430 7 I HN 0.546 nan 8.210 nan 0.000 0.489 8 T N 3.045 117.431 114.554 -0.279 0.000 2.812 8 T HA -0.073 4.300 4.350 0.040 0.000 0.264 8 T C 0.750 175.343 174.700 -0.178 0.000 1.042 8 T CA 1.146 63.121 62.100 -0.208 0.000 1.140 8 T CB 0.037 68.817 68.868 -0.147 0.000 0.870 8 T HN 0.476 nan 8.240 nan 0.000 0.445 9 D N 0.497 120.791 120.400 -0.176 0.000 2.344 9 D HA 0.524 5.188 4.640 0.040 0.000 0.239 9 D C -0.568 175.648 176.300 -0.140 0.000 1.064 9 D CA -0.362 53.563 54.000 -0.125 0.000 0.829 9 D CB 1.580 42.329 40.800 -0.085 0.000 1.129 9 D HN 0.155 nan 8.370 nan 0.000 0.506 10 A N 2.890 125.668 122.820 -0.069 0.000 2.630 10 A HA 0.195 4.538 4.320 0.040 0.000 0.290 10 A C 1.328 178.856 177.584 -0.095 0.000 1.267 10 A CA -0.215 51.807 52.037 -0.024 0.000 0.950 10 A CB 0.153 19.199 19.000 0.077 0.000 1.144 10 A HN 0.499 nan 8.150 nan 0.000 0.527 11 T N 0.547 115.038 114.554 -0.106 0.000 2.937 11 T HA 0.173 4.546 4.350 0.040 0.000 0.260 11 T C 1.440 176.030 174.700 -0.183 0.000 1.051 11 T CA 1.566 63.546 62.100 -0.199 0.000 1.141 11 T CB -0.147 68.669 68.868 -0.087 0.000 0.879 11 T HN 0.693 nan 8.240 nan 0.000 0.459 12 K N 2.175 122.535 120.400 -0.066 0.000 2.168 12 K HA 0.322 4.666 4.320 0.040 0.000 0.258 12 K C 0.005 176.558 176.600 -0.079 0.000 1.010 12 K CA -0.421 55.838 56.287 -0.047 0.000 0.929 12 K CB -0.125 32.386 32.500 0.018 0.000 0.998 12 K HN 0.505 nan 8.250 nan 0.000 0.479 13 E N 1.565 121.675 120.200 -0.149 0.000 2.383 13 E HA 0.105 4.479 4.350 0.040 0.000 0.264 13 E C -1.702 174.617 176.600 -0.468 0.000 1.050 13 E CA -1.591 54.657 56.400 -0.252 0.000 0.896 13 E CB 0.842 30.425 29.700 -0.195 0.000 0.982 13 E HN 0.535 nan 8.360 nan 0.000 0.424 14 P HA 0.035 nan 4.420 nan 0.000 0.258 14 P C -0.122 176.924 177.300 -0.424 0.000 1.416 14 P CA 0.345 63.127 63.100 -0.530 0.000 0.927 14 P CB -0.017 31.349 31.700 -0.558 0.000 1.444 15 Y N 1.386 121.566 120.300 -0.201 0.000 2.457 15 Y HA -0.074 4.504 4.550 0.046 0.000 0.292 15 Y C 2.086 177.920 175.900 -0.111 0.000 1.125 15 Y CA 0.579 58.590 58.100 -0.149 0.000 1.254 15 Y CB -0.526 37.846 38.460 -0.147 0.000 1.012 15 Y HN 0.105 nan 8.280 nan 0.000 0.555 16 N N -0.461 118.187 118.700 -0.087 0.000 2.398 16 N HA -0.081 4.683 4.740 0.040 0.000 0.188 16 N C 0.984 176.466 175.510 -0.047 0.000 1.122 16 N CA 0.914 53.822 53.050 -0.237 0.000 0.866 16 N CB -0.553 37.607 38.487 -0.544 0.000 0.970 16 N HN 0.245 nan 8.380 nan 0.000 0.462 17 S N -1.306 114.381 115.700 -0.022 0.000 2.556 17 S HA 0.194 4.688 4.470 0.040 0.000 0.216 17 S C 0.336 175.001 174.600 0.108 0.000 0.970 17 S CA -0.557 57.657 58.200 0.022 0.000 0.912 17 S CB -0.161 63.029 63.200 -0.016 0.000 0.790 17 S HN -0.011 nan 8.310 nan 0.000 0.504 18 V N 3.496 123.503 119.914 0.155 0.000 2.383 18 V HA 0.525 4.669 4.120 0.040 0.000 0.275 18 V C 0.183 176.471 176.094 0.323 0.000 1.036 18 V CA -0.688 61.748 62.300 0.226 0.000 0.889 18 V CB 1.013 32.952 31.823 0.192 0.000 0.985 18 V HN 0.441 nan 8.190 nan 0.000 0.459 19 V N 2.499 122.605 119.914 0.320 0.000 2.769 19 V HA 0.983 5.127 4.120 0.040 0.000 0.312 19 V C 0.177 176.414 176.094 0.237 0.000 1.058 19 V CA -0.955 61.486 62.300 0.235 0.000 0.952 19 V CB 1.739 33.626 31.823 0.108 0.000 1.019 19 V HN 0.929 nan 8.190 nan 0.000 0.445 20 A N 3.066 125.834 122.820 -0.086 0.000 2.260 20 A HA 0.821 5.165 4.320 0.040 0.000 0.314 20 A C -0.617 176.783 177.584 -0.307 0.000 1.257 20 A CA -0.402 51.435 52.037 -0.334 0.000 0.871 20 A CB 0.011 18.445 19.000 -0.943 0.000 1.166 20 A HN 0.694 nan 8.150 nan 0.000 0.522 21 F N 1.616 121.525 119.950 -0.069 0.000 2.348 21 F HA 0.300 4.851 4.527 0.040 0.000 0.308 21 F C 1.791 177.534 175.800 -0.095 0.000 1.175 21 F CA -0.125 57.839 58.000 -0.060 0.000 1.080 21 F CB 0.576 39.587 39.000 0.019 0.000 1.341 21 F HN 0.302 nan 8.300 nan 0.000 0.518 22 V N 0.735 120.730 119.914 0.136 0.000 2.358 22 V HA -0.147 3.997 4.120 0.040 0.000 0.246 22 V C 1.907 178.104 176.094 0.171 0.000 1.047 22 V CA 2.397 64.736 62.300 0.066 0.000 1.035 22 V CB -0.851 30.953 31.823 -0.033 0.000 0.658 22 V HN 0.933 nan 8.190 nan 0.000 0.452 23 G N -2.134 106.764 108.800 0.164 0.000 3.159 23 G HA2 0.541 4.525 3.960 0.040 0.000 0.232 23 G HA3 0.541 4.525 3.960 0.040 0.000 0.232 23 G C 0.383 175.390 174.900 0.178 0.000 1.116 23 G CA 0.736 45.922 45.100 0.144 0.000 0.767 23 G HN 0.756 nan 8.290 nan 0.000 0.547 24 G N -0.890 108.054 108.800 0.241 0.000 2.474 24 G HA2 0.479 4.463 3.960 0.040 0.000 0.234 24 G HA3 0.479 4.463 3.960 0.040 0.000 0.234 24 G C -1.293 173.843 174.900 0.393 0.000 1.204 24 G CA 0.125 45.382 45.100 0.263 0.000 0.939 24 G HN 0.318 nan 8.290 nan 0.000 0.491 25 T N -1.031 113.750 114.554 0.379 0.000 2.896 25 T HA 0.805 5.179 4.350 0.040 0.000 0.297 25 T C -0.175 174.812 174.700 0.479 0.000 1.108 25 T CA 0.061 62.460 62.100 0.499 0.000 1.004 25 T CB 1.947 71.070 68.868 0.426 0.000 1.159 25 T HN 1.627 nan 8.240 nan 0.000 0.499 26 G N -0.097 109.021 108.800 0.530 0.000 2.695 26 G HA2 0.637 4.620 3.960 0.040 0.000 0.290 26 G HA3 0.637 4.620 3.960 0.040 0.000 0.290 26 G C -1.633 173.459 174.900 0.321 0.000 1.410 26 G CA -0.735 44.639 45.100 0.456 0.000 0.844 26 G HN 0.783 nan 8.290 nan 0.000 0.478 27 V N -0.005 120.060 119.914 0.252 0.000 2.495 27 V HA 0.536 4.680 4.120 0.040 0.000 0.298 27 V C 0.254 176.450 176.094 0.170 0.000 1.031 27 V CA -1.008 61.401 62.300 0.181 0.000 0.871 27 V CB 1.372 33.271 31.823 0.128 0.000 0.988 27 V HN 0.587 nan 8.190 nan 0.000 0.432 28 V N 4.582 124.598 119.914 0.170 0.000 2.479 28 V HA 0.131 4.275 4.120 0.040 0.000 0.281 28 V C 0.854 177.020 176.094 0.119 0.000 1.031 28 V CA 0.462 62.877 62.300 0.192 0.000 1.038 28 V CB 1.277 33.233 31.823 0.221 0.000 0.981 28 V HN 0.770 nan 8.190 nan 0.000 0.478 29 V N 3.806 123.745 119.914 0.043 0.000 3.604 29 V HA 0.645 4.789 4.120 0.040 0.000 0.277 29 V C 0.794 176.771 176.094 -0.196 0.000 1.399 29 V CA 1.218 63.474 62.300 -0.074 0.000 1.034 29 V CB 0.505 32.275 31.823 -0.087 0.000 0.824 29 V HN 1.013 nan 8.190 nan 0.000 0.439 30 G N -0.319 108.260 108.800 -0.369 0.000 2.489 30 G HA2 0.266 4.250 3.960 0.040 0.000 0.305 30 G HA3 0.266 4.250 3.960 0.040 0.000 0.305 30 G C -1.212 173.221 174.900 -0.779 0.000 1.311 30 G CA -0.689 43.891 45.100 -0.868 0.000 0.813 30 G HN 0.057 nan 8.290 nan 0.000 0.480 31 K N 0.688 120.736 120.400 -0.587 0.000 2.402 31 K HA 0.086 4.430 4.320 0.040 0.000 0.279 31 K C 0.792 177.414 176.600 0.038 0.000 1.082 31 K CA 1.197 57.418 56.287 -0.109 0.000 1.080 31 K CB -0.799 31.683 32.500 -0.031 0.000 0.899 31 K HN 0.620 nan 8.250 nan 0.000 0.469 32 N N 1.504 120.329 118.700 0.208 0.000 2.778 32 N HA -0.185 4.578 4.740 0.040 0.000 0.249 32 N C -1.194 174.284 175.510 -0.053 0.000 1.069 32 N CA 1.090 54.126 53.050 -0.024 0.000 0.831 32 N CB -0.750 37.703 38.487 -0.058 0.000 1.142 32 N HN 0.519 nan 8.380 nan 0.000 0.573 33 T N 1.192 115.779 114.554 0.055 0.000 2.786 33 T HA 0.642 5.016 4.350 0.040 0.000 0.283 33 T C -0.064 174.636 174.700 -0.001 0.000 0.992 33 T CA -0.316 61.763 62.100 -0.036 0.000 0.954 33 T CB 1.703 70.550 68.868 -0.036 0.000 0.934 33 T HN 0.088 nan 8.240 nan 0.000 0.440 34 I N 2.764 123.308 120.570 -0.043 0.000 2.433 34 I HA 0.448 4.642 4.170 0.040 0.000 0.292 34 I C -0.421 175.743 176.117 0.079 0.000 1.001 34 I CA -1.165 60.188 61.300 0.087 0.000 1.119 34 I CB 2.077 40.179 38.000 0.170 0.000 1.289 34 I HN 0.267 nan 8.210 nan 0.000 0.438 35 V N 5.225 125.218 119.914 0.132 0.000 2.407 35 V HA 0.530 4.674 4.120 0.040 0.000 0.278 35 V C 0.153 176.364 176.094 0.195 0.000 1.037 35 V CA 0.005 62.398 62.300 0.155 0.000 0.900 35 V CB 1.354 33.294 31.823 0.196 0.000 0.983 35 V HN 0.895 nan 8.190 nan 0.000 0.459 36 T N 3.265 117.905 114.554 0.142 0.000 2.598 36 T HA 0.428 4.802 4.350 0.040 0.000 0.289 36 T C -0.980 173.760 174.700 0.067 0.000 1.056 36 T CA -0.611 61.536 62.100 0.079 0.000 1.088 36 T CB 1.667 70.455 68.868 -0.134 0.000 1.519 36 T HN 0.793 nan 8.240 nan 0.000 0.488 37 N N 0.488 119.198 118.700 0.016 0.000 2.477 37 N HA 0.452 5.216 4.740 0.040 0.000 0.284 37 N C 0.690 176.224 175.510 0.039 0.000 1.182 37 N CA -0.546 52.553 53.050 0.082 0.000 0.949 37 N CB 1.079 39.658 38.487 0.153 0.000 1.204 37 N HN 0.588 nan 8.380 nan 0.000 0.526 38 K N -0.372 120.080 120.400 0.086 0.000 1.980 38 K HA -0.149 4.195 4.320 0.040 0.000 0.208 38 K C 1.530 178.174 176.600 0.073 0.000 1.043 38 K CA 0.829 57.161 56.287 0.075 0.000 0.938 38 K CB -0.689 31.866 32.500 0.092 0.000 0.724 38 K HN 0.637 nan 8.250 nan 0.000 0.438 39 H N 1.077 120.167 119.070 0.033 0.000 2.346 39 H HA -0.237 4.343 4.556 0.039 0.000 0.285 39 H C 1.851 177.179 175.328 -0.000 0.000 1.123 39 H CA 2.101 58.167 56.048 0.031 0.000 1.182 39 H CB 0.116 29.913 29.762 0.057 0.000 1.351 39 H HN 0.109 nan 8.280 nan 0.000 0.475 40 I N 0.579 121.086 120.570 -0.105 0.000 2.286 40 I HA -0.157 4.037 4.170 0.040 0.000 0.245 40 I C 3.053 178.999 176.117 -0.285 0.000 1.104 40 I CA 1.101 62.257 61.300 -0.241 0.000 1.397 40 I CB -1.619 36.190 38.000 -0.318 0.000 1.072 40 I HN 0.270 nan 8.210 nan 0.000 0.417 41 A N 0.875 123.556 122.820 -0.232 0.000 1.933 41 A HA -0.184 4.159 4.320 0.040 0.000 0.218 41 A C 2.333 179.896 177.584 -0.034 0.000 1.175 41 A CA 1.401 53.362 52.037 -0.126 0.000 0.628 41 A CB -0.365 18.601 19.000 -0.057 0.000 0.814 41 A HN 0.360 nan 8.150 nan 0.000 0.444 42 K N -0.425 119.947 120.400 -0.048 0.000 2.186 42 K HA 0.036 4.380 4.320 0.040 0.000 0.202 42 K C 2.212 178.796 176.600 -0.027 0.000 1.052 42 K CA 1.073 57.349 56.287 -0.018 0.000 0.965 42 K CB -0.074 32.423 32.500 -0.004 0.000 0.746 42 K HN 0.387 nan 8.250 nan 0.000 0.457 43 S N 1.608 117.245 115.700 -0.105 0.000 2.383 43 S HA -0.131 4.363 4.470 0.040 0.000 0.227 43 S C 1.682 176.332 174.600 0.083 0.000 1.026 43 S CA 1.336 59.501 58.200 -0.058 0.000 0.981 43 S CB -0.241 62.836 63.200 -0.204 0.000 0.818 43 S HN 0.331 nan 8.310 nan 0.000 0.472 44 N N 0.994 119.737 118.700 0.073 0.000 2.396 44 N HA -0.077 4.687 4.740 0.040 0.000 0.180 44 N C 1.271 176.884 175.510 0.170 0.000 1.028 44 N CA 0.795 53.944 53.050 0.165 0.000 0.893 44 N CB -0.046 38.590 38.487 0.248 0.000 0.967 44 N HN 0.197 nan 8.380 nan 0.000 0.440 45 D N -0.084 120.385 120.400 0.114 0.000 2.149 45 D HA -0.057 4.607 4.640 0.040 0.000 0.201 45 D C 1.764 178.109 176.300 0.076 0.000 0.972 45 D CA 0.805 54.860 54.000 0.091 0.000 0.835 45 D CB -0.016 40.820 40.800 0.059 0.000 0.966 45 D HN 0.533 nan 8.370 nan 0.000 0.476 46 I N -3.299 117.312 120.570 0.069 0.000 3.111 46 I HA 0.059 4.253 4.170 0.040 0.000 0.272 46 I C 1.181 177.236 176.117 -0.103 0.000 1.268 46 I CA 0.544 61.834 61.300 -0.017 0.000 1.467 46 I CB -0.342 37.631 38.000 -0.046 0.000 1.087 46 I HN -0.158 nan 8.210 nan 0.000 0.467 47 F N 1.446 121.408 119.950 0.020 0.000 2.717 47 F HA 0.265 4.819 4.527 0.045 0.000 0.295 47 F C 0.897 176.711 175.800 0.023 0.000 1.117 47 F CA -0.207 57.805 58.000 0.021 0.000 1.361 47 F CB 0.252 39.266 39.000 0.023 0.000 1.112 47 F HN -0.129 nan 8.300 nan 0.000 0.594 48 K N 1.496 122.009 120.400 0.187 0.000 3.278 48 K HA -0.282 4.062 4.320 0.040 0.000 0.270 48 K C -0.503 176.177 176.600 0.134 0.000 0.955 48 K CA 0.228 56.596 56.287 0.135 0.000 0.723 48 K CB -1.640 30.914 32.500 0.090 0.000 1.382 48 K HN 0.356 nan 8.250 nan 0.000 0.461 49 N N -0.131 118.658 118.700 0.148 0.000 2.408 49 N HA 0.259 5.023 4.740 0.040 0.000 0.260 49 N C -0.002 175.526 175.510 0.029 0.000 1.242 49 N CA -0.571 52.523 53.050 0.073 0.000 0.959 49 N CB 0.679 39.182 38.487 0.027 0.000 1.201 49 N HN 0.133 nan 8.380 nan 0.000 0.511 50 R N -0.133 120.348 120.500 -0.032 0.000 2.549 50 R HA 0.441 4.805 4.340 0.040 0.000 0.267 50 R C -0.746 175.464 176.300 -0.150 0.000 1.045 50 R CA -0.862 55.199 56.100 -0.065 0.000 1.115 50 R CB 0.936 31.189 30.300 -0.078 0.000 1.121 50 R HN 0.339 nan 8.270 nan 0.000 0.543 51 V N -1.429 118.383 119.914 -0.171 0.000 2.547 51 V HA 0.501 4.645 4.120 0.040 0.000 0.299 51 V C -0.180 175.825 176.094 -0.148 0.000 1.040 51 V CA -0.711 61.409 62.300 -0.300 0.000 0.913 51 V CB 1.767 33.312 31.823 -0.463 0.000 0.992 51 V HN 0.652 nan 8.190 nan 0.000 0.449 52 S N 3.285 118.850 115.700 -0.225 0.000 2.442 52 S HA 0.755 5.249 4.470 0.040 0.000 0.297 52 S C 0.114 174.680 174.600 -0.057 0.000 1.131 52 S CA -0.021 58.079 58.200 -0.166 0.000 1.092 52 S CB 0.815 63.821 63.200 -0.323 0.000 0.998 52 S HN 1.750 nan 8.310 nan 0.000 0.478 53 A N 4.540 127.365 122.820 0.008 0.000 2.302 53 A HA 0.491 4.835 4.320 0.040 0.000 0.295 53 A C 0.346 177.729 177.584 -0.335 0.000 1.235 53 A CA -0.100 51.921 52.037 -0.025 0.000 0.876 53 A CB -0.849 18.184 19.000 0.055 0.000 1.133 53 A HN 1.799 nan 8.150 nan 0.000 0.533 54 H N 0.442 119.620 119.070 0.180 0.000 2.415 54 H HA -0.240 4.339 4.556 0.038 0.000 0.323 54 H C 0.047 175.503 175.328 0.214 0.000 1.035 54 H CA 1.218 57.390 56.048 0.207 0.000 1.098 54 H CB -2.207 27.620 29.762 0.108 0.000 1.575 54 H HN 0.790 nan 8.280 nan 0.000 0.387 55 H N 1.326 120.487 119.070 0.151 0.000 2.764 55 H HA 0.392 4.959 4.556 0.018 0.000 0.341 55 H C 0.246 175.720 175.328 0.244 0.000 1.072 55 H CA 0.616 56.736 56.048 0.120 0.000 1.444 55 H CB 0.930 30.699 29.762 0.012 0.000 1.458 55 H HN 0.770 nan 8.280 nan 0.000 0.572 56 S N 2.121 117.559 115.700 -0.437 0.000 2.880 56 S HA 0.193 4.687 4.470 0.040 0.000 0.308 56 S C 0.778 175.127 174.600 -0.418 0.000 1.195 56 S CA -0.471 57.541 58.200 -0.314 0.000 0.866 56 S CB 1.358 64.460 63.200 -0.163 0.000 1.254 56 S HN 0.504 nan 8.310 nan 0.000 0.571 57 S N 0.938 116.496 115.700 -0.236 0.000 2.371 57 S HA 0.361 4.855 4.470 0.040 0.000 0.224 57 S C 0.742 175.269 174.600 -0.122 0.000 1.029 57 S CA 1.485 59.590 58.200 -0.159 0.000 0.978 57 S CB -0.474 62.651 63.200 -0.125 0.000 0.833 57 S HN 1.189 nan 8.310 nan 0.000 0.466 58 K N 0.188 120.520 120.400 -0.113 0.000 2.569 58 K HA 0.604 4.948 4.320 0.040 0.000 0.259 58 K C 0.474 177.040 176.600 -0.058 0.000 0.932 58 K CA -0.246 55.999 56.287 -0.070 0.000 0.833 58 K CB -0.056 32.411 32.500 -0.054 0.000 1.340 58 K HN 0.127 nan 8.250 nan 0.000 0.429 59 G N 0.666 109.446 108.800 -0.033 0.000 2.992 59 G HA2 0.234 4.218 3.960 0.040 0.000 0.199 59 G HA3 0.234 4.218 3.960 0.040 0.000 0.199 59 G C 0.880 175.764 174.900 -0.026 0.000 1.380 59 G CA 2.197 47.286 45.100 -0.020 0.000 0.776 59 G HN 1.778 nan 8.290 nan 0.000 0.757 60 K N 0.149 120.565 120.400 0.027 0.000 2.646 60 K HA 0.666 5.010 4.320 0.040 0.000 0.210 60 K C 0.124 176.788 176.600 0.107 0.000 1.020 60 K CA 0.148 56.468 56.287 0.055 0.000 1.040 60 K CB 0.766 nan 32.500 nan 0.000 1.253 60 K HN 1.032 nan 8.250 nan 0.000 0.532 61 G N -0.246 108.581 108.800 0.046 0.000 2.483 61 G HA2 0.430 4.413 3.960 0.040 0.000 0.248 61 G HA3 0.430 4.413 3.960 0.040 0.000 0.248 61 G C 1.062 175.917 174.900 -0.076 0.000 1.248 61 G CA 0.278 45.362 45.100 -0.027 0.000 0.838 61 G HN 0.936 nan 8.290 nan 0.000 0.566 62 G N -0.557 108.049 108.800 -0.322 0.000 3.088 62 G HA2 0.544 4.528 3.960 0.040 0.000 0.217 62 G HA3 0.544 4.528 3.960 0.040 0.000 0.217 62 G C 0.828 175.756 174.900 0.047 0.000 1.159 62 G CA 0.727 45.740 45.100 -0.145 0.000 0.760 62 G HN 1.813 nan 8.290 nan 0.000 0.550 63 G N -0.445 108.312 108.800 -0.072 0.000 2.479 63 G HA2 -0.110 3.874 3.960 0.040 0.000 0.686 63 G HA3 -0.110 3.874 3.960 0.040 0.000 0.686 63 G C -1.280 173.388 174.900 -0.387 0.000 1.295 63 G CA -0.873 44.081 45.100 -0.243 0.000 0.922 63 G HN 0.274 nan 8.290 nan 0.000 0.582 64 N N -0.120 118.217 118.700 -0.604 0.000 2.372 64 N HA 0.615 5.379 4.740 0.040 0.000 0.285 64 N C -1.515 173.663 175.510 -0.554 0.000 1.008 64 N CA -0.341 52.448 53.050 -0.435 0.000 0.880 64 N CB 1.682 40.010 38.487 -0.265 0.000 1.239 64 N HN 0.430 nan 8.380 nan 0.000 0.484 65 Y N 0.328 120.604 120.300 -0.039 0.000 2.425 65 Y HA 0.245 4.819 4.550 0.040 0.000 0.344 65 Y C 0.034 175.907 175.900 -0.045 0.000 0.969 65 Y CA -1.001 57.085 58.100 -0.024 0.000 1.052 65 Y CB 1.533 39.979 38.460 -0.023 0.000 1.215 65 Y HN 0.320 nan 8.280 nan 0.000 0.451 66 D N 2.067 122.561 120.400 0.157 0.000 2.345 66 D HA 0.206 4.870 4.640 0.040 0.000 0.247 66 D C -0.437 175.940 176.300 0.128 0.000 1.108 66 D CA -0.005 54.083 54.000 0.146 0.000 0.894 66 D CB 2.132 43.051 40.800 0.199 0.000 1.203 66 D HN 0.181 nan 8.370 nan 0.000 0.430 67 V N 3.032 122.994 119.914 0.079 0.000 2.530 67 V HA 0.012 4.156 4.120 0.040 0.000 0.282 67 V C 1.416 177.503 176.094 -0.013 0.000 1.048 67 V CA 0.100 62.411 62.300 0.017 0.000 0.997 67 V CB 1.204 33.063 31.823 0.061 0.000 0.987 67 V HN 0.601 nan 8.190 nan 0.000 0.477 68 K N 2.695 122.982 120.400 -0.189 0.000 2.287 68 K HA 0.256 4.600 4.320 0.040 0.000 0.199 68 K C -0.027 176.525 176.600 -0.080 0.000 1.061 68 K CA 0.431 56.542 56.287 -0.294 0.000 0.976 68 K CB 0.391 32.413 32.500 -0.796 0.000 0.898 68 K HN 0.813 nan 8.250 nan 0.000 0.492 69 D N -0.489 119.901 120.400 -0.017 0.000 2.623 69 D HA 0.399 5.063 4.640 0.040 0.000 0.241 69 D C -1.184 175.167 176.300 0.085 0.000 1.241 69 D CA -0.753 53.276 54.000 0.048 0.000 0.788 69 D CB 1.172 42.002 40.800 0.050 0.000 1.413 69 D HN 0.059 nan 8.370 nan 0.000 0.429 70 I N 0.673 121.291 120.570 0.079 0.000 2.465 70 I HA 0.468 4.662 4.170 0.040 0.000 0.291 70 I C -0.864 175.307 176.117 0.090 0.000 1.014 70 I CA -1.212 60.132 61.300 0.073 0.000 1.093 70 I CB 2.239 40.278 38.000 0.064 0.000 1.267 70 I HN 0.293 nan 8.210 nan 0.000 0.431 71 V N 5.702 125.673 119.914 0.095 0.000 2.313 71 V HA 0.287 4.431 4.120 0.040 0.000 0.278 71 V C 0.024 176.241 176.094 0.205 0.000 1.017 71 V CA -0.745 61.641 62.300 0.142 0.000 0.823 71 V CB 0.987 32.894 31.823 0.140 0.000 1.010 71 V HN 0.683 nan 8.190 nan 0.000 0.443 72 E N 2.722 123.029 120.200 0.180 0.000 2.366 72 E HA 0.217 4.590 4.350 0.040 0.000 0.266 72 E C -0.818 175.921 176.600 0.231 0.000 1.051 72 E CA -0.492 56.017 56.400 0.182 0.000 0.884 72 E CB 1.256 31.015 29.700 0.099 0.000 1.006 72 E HN 0.672 nan 8.360 nan 0.000 0.417 73 Y N 4.369 124.677 120.300 0.013 0.000 2.496 73 Y HA 0.077 4.651 4.550 0.040 0.000 0.334 73 Y C -1.740 174.027 175.900 -0.221 0.000 1.080 73 Y CA -2.216 55.679 58.100 -0.342 0.000 1.355 73 Y CB 0.690 38.853 38.460 -0.496 0.000 1.193 73 Y HN 0.317 nan 8.280 nan 0.000 0.523 74 P HA 0.194 nan 4.420 nan 0.000 0.259 74 P C -0.182 176.714 177.300 -0.673 0.000 1.635 74 P CA 0.704 63.463 63.100 -0.569 0.000 1.199 74 P CB -0.130 31.294 31.700 -0.460 0.000 1.850 75 G N 2.431 111.035 108.800 -0.326 0.000 2.320 75 G HA2 0.167 4.151 3.960 0.040 0.000 0.296 75 G HA3 0.167 4.151 3.960 0.040 0.000 0.296 75 G C 0.106 175.029 174.900 0.039 0.000 1.306 75 G CA -0.652 44.389 45.100 -0.099 0.000 0.836 75 G HN 0.236 nan 8.290 nan 0.000 0.517 76 K N -0.423 120.014 120.400 0.061 0.000 2.400 76 K HA 0.256 4.599 4.320 0.040 0.000 0.194 76 K C 0.183 176.788 176.600 0.008 0.000 1.033 76 K CA 0.269 56.571 56.287 0.026 0.000 1.021 76 K CB 0.392 32.894 32.500 0.004 0.000 0.808 76 K HN 0.251 nan 8.250 nan 0.000 0.505 77 E N 2.439 122.666 120.200 0.045 0.000 2.376 77 E HA -0.029 4.345 4.350 0.040 0.000 0.266 77 E C -0.666 175.891 176.600 -0.072 0.000 1.009 77 E CA 0.067 56.427 56.400 -0.066 0.000 0.902 77 E CB 0.687 30.310 29.700 -0.127 0.000 0.972 77 E HN 0.077 nan 8.360 nan 0.000 0.439 78 D N 3.668 123.947 120.400 -0.202 0.000 2.597 78 D HA 0.087 4.751 4.640 0.040 0.000 0.228 78 D C -1.183 175.118 176.300 0.001 0.000 1.120 78 D CA 0.237 54.178 54.000 -0.099 0.000 1.083 78 D CB -0.384 40.321 40.800 -0.158 0.000 1.116 78 D HN 0.286 nan 8.370 nan 0.000 0.487 79 L N 1.488 122.740 121.223 0.049 0.000 2.438 79 L HA 0.658 5.022 4.340 0.040 0.000 0.270 79 L C -1.196 175.769 176.870 0.160 0.000 0.972 79 L CA -0.539 54.362 54.840 0.103 0.000 0.831 79 L CB 1.667 43.745 42.059 0.033 0.000 1.273 79 L HN 0.189 nan 8.230 nan 0.000 0.405 80 A N 5.178 128.094 122.820 0.159 0.000 2.435 80 A HA 0.806 5.150 4.320 0.040 0.000 0.304 80 A C -1.306 176.359 177.584 0.134 0.000 1.064 80 A CA -0.504 51.628 52.037 0.158 0.000 0.727 80 A CB 1.614 20.665 19.000 0.085 0.000 1.284 80 A HN 0.617 nan 8.150 nan 0.000 0.415 81 I N 1.599 122.230 120.570 0.102 0.000 2.378 81 I HA 0.425 4.618 4.170 0.040 0.000 0.291 81 I C -0.847 175.187 176.117 -0.139 0.000 0.992 81 I CA -0.765 60.505 61.300 -0.049 0.000 1.154 81 I CB 1.921 39.830 38.000 -0.151 0.000 1.315 81 I HN 0.309 nan 8.210 nan 0.000 0.448 82 V N 6.102 125.925 119.914 -0.152 0.000 2.384 82 V HA 0.329 4.473 4.120 0.040 0.000 0.287 82 V C -0.545 175.387 176.094 -0.270 0.000 1.020 82 V CA -0.617 61.622 62.300 -0.101 0.000 0.850 82 V CB 1.325 33.235 31.823 0.145 0.000 0.987 82 V HN 0.619 nan 8.190 nan 0.000 0.436 83 H N 2.275 121.305 119.070 -0.066 0.000 2.463 83 H HA 0.705 5.285 4.556 0.040 0.000 0.332 83 H C -0.154 175.031 175.328 -0.239 0.000 1.127 83 H CA -0.629 55.323 56.048 -0.160 0.000 1.238 83 H CB 1.913 31.583 29.762 -0.153 0.000 1.478 83 H HN 0.600 nan 8.280 nan 0.000 0.499 84 V N -0.442 119.332 119.914 -0.235 0.000 2.715 84 V HA 0.280 4.424 4.120 0.040 0.000 0.310 84 V C 0.157 176.073 176.094 -0.298 0.000 1.054 84 V CA -1.167 60.939 62.300 -0.324 0.000 0.928 84 V CB 1.663 33.151 31.823 -0.557 0.000 1.007 84 V HN 0.776 nan 8.190 nan 0.000 0.437 85 H N 3.076 122.105 119.070 -0.067 0.000 3.046 85 H HA 0.065 4.644 4.556 0.039 0.000 0.303 85 H C 1.121 176.456 175.328 0.011 0.000 1.002 85 H CA 1.092 57.130 56.048 -0.016 0.000 1.460 85 H CB 1.012 30.789 29.762 0.025 0.000 1.493 85 H HN 1.001 nan 8.280 nan 0.000 0.559 86 E N 1.823 122.095 120.200 0.121 0.000 2.285 86 E HA -0.032 4.342 4.350 0.040 0.000 0.194 86 E C -0.202 176.562 176.600 0.274 0.000 0.997 86 E CA 0.362 56.831 56.400 0.116 0.000 0.845 86 E CB 0.239 30.007 29.700 0.113 0.000 0.782 86 E HN 0.250 nan 8.360 nan 0.000 0.491 87 T N 2.061 116.766 114.554 0.251 0.000 2.744 87 T HA 0.227 4.601 4.350 0.040 0.000 0.291 87 T C -0.023 174.816 174.700 0.231 0.000 0.957 87 T CA -0.296 61.947 62.100 0.237 0.000 1.002 87 T CB 1.460 70.406 68.868 0.130 0.000 0.919 87 T HN 0.288 nan 8.240 nan 0.000 0.468 88 S N 2.221 118.038 115.700 0.194 0.000 2.624 88 S HA 0.126 4.620 4.470 0.040 0.000 0.263 88 S C 1.722 176.295 174.600 -0.046 0.000 1.287 88 S CA -0.032 58.133 58.200 -0.059 0.000 0.990 88 S CB 0.538 63.496 63.200 -0.402 0.000 0.950 88 S HN 0.777 nan 8.310 nan 0.000 0.561 89 T N -1.620 112.881 114.554 -0.088 0.000 3.085 89 T HA 0.087 4.461 4.350 0.040 0.000 0.263 89 T C 1.008 175.674 174.700 -0.057 0.000 1.127 89 T CA 0.910 62.973 62.100 -0.062 0.000 1.103 89 T CB -0.555 68.273 68.868 -0.066 0.000 0.921 89 T HN 0.772 nan 8.240 nan 0.000 0.510 90 E N 1.001 121.156 120.200 -0.075 0.000 2.385 90 E HA 0.364 4.738 4.350 0.040 0.000 0.194 90 E C 1.607 178.191 176.600 -0.026 0.000 1.013 90 E CA 0.281 56.649 56.400 -0.054 0.000 0.866 90 E CB -0.048 29.609 29.700 -0.072 0.000 0.832 90 E HN 0.601 nan 8.360 nan 0.000 0.500 91 G N 0.831 109.623 108.800 -0.012 0.000 2.163 91 G HA2 -0.196 3.787 3.960 0.040 0.000 0.213 91 G HA3 -0.196 3.787 3.960 0.040 0.000 0.213 91 G C -0.183 174.748 174.900 0.052 0.000 0.991 91 G CA -0.535 44.578 45.100 0.022 0.000 0.653 91 G HN 0.059 nan 8.290 nan 0.000 0.518 92 L N 1.822 123.075 121.223 0.050 0.000 2.410 92 L HA 0.353 4.717 4.340 0.040 0.000 0.273 92 L C 0.722 177.754 176.870 0.270 0.000 1.152 92 L CA -0.496 54.417 54.840 0.122 0.000 0.855 92 L CB 0.788 42.892 42.059 0.076 0.000 1.129 92 L HN 0.351 nan 8.230 nan 0.000 0.463 93 N N 2.750 121.590 118.700 0.233 0.000 2.472 93 N HA -0.032 4.732 4.740 0.040 0.000 0.277 93 N C 0.942 176.606 175.510 0.257 0.000 1.081 93 N CA -0.153 53.044 53.050 0.246 0.000 0.973 93 N CB 0.702 39.273 38.487 0.140 0.000 1.105 93 N HN 0.574 nan 8.380 nan 0.000 0.470 94 F N 4.851 124.801 119.950 -0.001 0.000 2.102 94 F HA -0.166 4.384 4.527 0.038 0.000 0.298 94 F C 1.490 177.221 175.800 -0.114 0.000 1.105 94 F CA 1.677 59.461 58.000 -0.359 0.000 1.239 94 F CB 0.140 38.804 39.000 -0.560 0.000 0.991 94 F HN 0.617 nan 8.300 nan 0.000 0.474 95 N N -0.260 118.441 118.700 0.002 0.000 2.409 95 N HA -0.074 4.690 4.740 0.040 0.000 0.179 95 N C 1.251 176.688 175.510 -0.121 0.000 1.032 95 N CA 0.604 53.629 53.050 -0.041 0.000 0.898 95 N CB -0.079 38.503 38.487 0.160 0.000 0.971 95 N HN 0.266 nan 8.380 nan 0.000 0.441 96 K N 0.140 120.506 120.400 -0.057 0.000 2.418 96 K HA 0.132 4.476 4.320 0.040 0.000 0.195 96 K C 0.658 177.220 176.600 -0.064 0.000 1.035 96 K CA 0.505 56.762 56.287 -0.050 0.000 1.003 96 K CB 0.254 32.758 32.500 0.007 0.000 0.793 96 K HN 0.244 nan 8.250 nan 0.000 0.494 97 N N 0.449 119.098 118.700 -0.084 0.000 2.197 97 N HA 0.013 4.777 4.740 0.040 0.000 0.201 97 N C 0.001 175.488 175.510 -0.039 0.000 1.148 97 N CA 0.247 53.298 53.050 0.002 0.000 0.883 97 N CB 1.270 39.825 38.487 0.113 0.000 1.012 97 N HN -0.027 nan 8.380 nan 0.000 0.507 98 V N -1.185 118.572 119.914 -0.262 0.000 3.113 98 V HA 0.762 4.906 4.120 0.040 0.000 0.316 98 V C 0.213 176.092 176.094 -0.358 0.000 1.125 98 V CA -0.801 61.323 62.300 -0.294 0.000 1.026 98 V CB 1.624 33.163 31.823 -0.474 0.000 1.080 98 V HN 0.080 nan 8.190 nan 0.000 0.444 99 S N 0.347 115.862 115.700 -0.308 0.000 2.689 99 S HA 0.729 5.223 4.470 0.040 0.000 0.306 99 S C -1.087 173.380 174.600 -0.222 0.000 1.104 99 S CA -0.773 57.194 58.200 -0.388 0.000 0.973 99 S CB 1.463 64.503 63.200 -0.266 0.000 1.121 99 S HN 0.758 nan 8.310 nan 0.000 0.523 100 Y N 0.645 120.888 120.300 -0.094 0.000 2.331 100 Y HA 0.364 4.937 4.550 0.040 0.000 0.338 100 Y C 0.509 176.344 175.900 -0.108 0.000 0.976 100 Y CA -1.133 56.917 58.100 -0.084 0.000 1.137 100 Y CB 1.463 39.889 38.460 -0.056 0.000 1.172 100 Y HN 0.564 nan 8.280 nan 0.000 0.478 101 T N 2.941 117.505 114.554 0.017 0.000 2.814 101 T HA 0.069 4.443 4.350 0.040 0.000 0.297 101 T C 0.262 174.861 174.700 -0.170 0.000 0.956 101 T CA -0.695 61.350 62.100 -0.091 0.000 1.123 101 T CB 0.308 69.102 68.868 -0.123 0.000 0.902 101 T HN 0.314 nan 8.240 nan 0.000 0.528 102 K N 2.424 122.759 120.400 -0.109 0.000 2.237 102 K HA 0.317 4.661 4.320 0.040 0.000 0.270 102 K C 0.054 176.574 176.600 -0.134 0.000 1.015 102 K CA -0.553 55.685 56.287 -0.082 0.000 0.949 102 K CB 0.203 32.709 32.500 0.009 0.000 0.976 102 K HN 0.505 nan 8.250 nan 0.000 0.472 103 F N 0.924 120.898 119.950 0.040 0.000 2.418 103 F HA 0.396 4.948 4.527 0.041 0.000 0.341 103 F C 1.255 177.076 175.800 0.035 0.000 1.120 103 F CA -0.284 57.745 58.000 0.049 0.000 1.232 103 F CB 0.631 39.648 39.000 0.028 0.000 1.175 103 F HN 0.624 nan 8.300 nan 0.000 0.569 104 A N 2.049 125.009 122.820 0.234 0.000 2.322 104 A HA 0.162 4.506 4.320 0.040 0.000 0.269 104 A C 1.000 178.661 177.584 0.129 0.000 1.094 104 A CA -0.563 51.558 52.037 0.140 0.000 0.807 104 A CB 0.267 19.325 19.000 0.097 0.000 1.047 104 A HN 0.825 nan 8.150 nan 0.000 0.487 105 D N 0.344 120.798 120.400 0.089 0.000 2.183 105 D HA 0.189 4.853 4.640 0.040 0.000 0.203 105 D C 0.949 177.293 176.300 0.074 0.000 0.969 105 D CA 1.989 56.029 54.000 0.067 0.000 0.842 105 D CB 0.320 41.153 40.800 0.055 0.000 0.957 105 D HN 0.809 nan 8.370 nan 0.000 0.484 106 G N -1.138 107.720 108.800 0.097 0.000 2.340 106 G HA2 0.547 4.531 3.960 0.040 0.000 0.299 106 G HA3 0.547 4.531 3.960 0.040 0.000 0.299 106 G C -1.893 173.117 174.900 0.185 0.000 1.291 106 G CA 0.030 45.228 45.100 0.164 0.000 0.841 106 G HN 0.254 nan 8.290 nan 0.000 0.500 107 A N -1.284 121.703 122.820 0.279 0.000 2.594 107 A HA 0.940 5.284 4.320 0.040 0.000 0.291 107 A C -0.662 176.972 177.584 0.085 0.000 1.105 107 A CA -0.475 51.668 52.037 0.176 0.000 0.694 107 A CB 1.820 20.951 19.000 0.217 0.000 1.291 107 A HN 1.095 nan 8.150 nan 0.000 0.410 108 K N -0.584 119.836 120.400 0.034 0.000 2.352 108 K HA 0.701 5.045 4.320 0.040 0.000 0.240 108 K C -0.251 176.336 176.600 -0.021 0.000 1.017 108 K CA -0.540 55.742 56.287 -0.009 0.000 0.851 108 K CB 1.936 34.437 32.500 0.002 0.000 1.261 108 K HN 0.845 nan 8.250 nan 0.000 0.451 109 V N 3.217 123.109 119.914 -0.037 0.000 2.999 109 V HA 0.072 4.216 4.120 0.040 0.000 0.307 109 V C 1.056 177.153 176.094 0.004 0.000 1.084 109 V CA 0.233 62.523 62.300 -0.017 0.000 1.155 109 V CB 0.146 31.954 31.823 -0.025 0.000 0.975 109 V HN 0.953 nan 8.190 nan 0.000 0.490 110 K N 0.093 120.505 120.400 0.020 0.000 2.960 110 K HA -0.241 4.103 4.320 0.040 0.000 0.259 110 K C -0.444 176.166 176.600 0.017 0.000 1.025 110 K CA 1.131 57.431 56.287 0.022 0.000 0.756 110 K CB -1.754 30.759 32.500 0.020 0.000 1.221 110 K HN 0.675 nan 8.250 nan 0.000 0.483 111 D N 1.491 121.901 120.400 0.016 0.000 2.302 111 D HA 0.177 4.841 4.640 0.040 0.000 0.248 111 D C 0.364 176.669 176.300 0.008 0.000 1.094 111 D CA -0.343 53.664 54.000 0.011 0.000 0.897 111 D CB 0.783 41.591 40.800 0.013 0.000 1.200 111 D HN 0.043 nan 8.370 nan 0.000 0.429 112 R N 1.853 122.353 120.500 -0.000 0.000 2.389 112 R HA 0.397 4.761 4.340 0.040 0.000 0.295 112 R C 0.044 176.331 176.300 -0.022 0.000 1.075 112 R CA -0.324 55.773 56.100 -0.005 0.000 1.005 112 R CB -0.002 30.293 30.300 -0.008 0.000 0.987 112 R HN 0.460 nan 8.270 nan 0.000 0.452 113 I N -1.909 118.643 120.570 -0.030 0.000 3.145 113 I HA 0.587 4.781 4.170 0.040 0.000 0.313 113 I C -0.199 175.891 176.117 -0.045 0.000 1.122 113 I CA -0.897 60.364 61.300 -0.066 0.000 0.987 113 I CB 2.312 40.222 38.000 -0.151 0.000 1.236 113 I HN 0.491 nan 8.210 nan 0.000 0.453 114 S N 1.432 117.104 115.700 -0.046 0.000 2.542 114 S HA 0.870 5.364 4.470 0.040 0.000 0.293 114 S C -0.935 173.640 174.600 -0.041 0.000 1.089 114 S CA -0.720 57.478 58.200 -0.003 0.000 0.961 114 S CB 1.789 65.031 63.200 0.071 0.000 1.062 114 S HN 0.617 nan 8.310 nan 0.000 0.483 115 V N 3.045 122.957 119.914 -0.004 0.000 2.409 115 V HA 0.487 4.631 4.120 0.040 0.000 0.291 115 V C -0.628 175.502 176.094 0.060 0.000 1.020 115 V CA -0.578 61.722 62.300 0.000 0.000 0.848 115 V CB 0.920 32.759 31.823 0.027 0.000 0.990 115 V HN 0.886 nan 8.190 nan 0.000 0.430 116 I N 4.458 125.061 120.570 0.055 0.000 2.362 116 I HA 0.848 5.042 4.170 0.040 0.000 0.289 116 I C 0.698 176.837 176.117 0.037 0.000 0.994 116 I CA 0.035 61.372 61.300 0.062 0.000 1.158 116 I CB 1.641 39.693 38.000 0.086 0.000 1.315 116 I HN 0.778 nan 8.210 nan 0.000 0.451 117 G N 4.437 113.231 108.800 -0.009 0.000 2.677 117 G HA2 0.450 4.433 3.960 0.040 0.000 0.283 117 G HA3 0.450 4.433 3.960 0.040 0.000 0.283 117 G C -1.909 172.884 174.900 -0.177 0.000 1.221 117 G CA -0.334 44.753 45.100 -0.022 0.000 0.851 117 G HN 0.316 nan 8.290 nan 0.000 0.504 118 Y N 1.916 122.368 120.300 0.252 0.000 2.748 118 Y HA 0.404 4.973 4.550 0.031 0.000 0.359 118 Y C -2.167 173.854 175.900 0.202 0.000 1.030 118 Y CA -1.949 56.325 58.100 0.290 0.000 1.169 118 Y CB 1.659 40.337 38.460 0.365 0.000 1.127 118 Y HN 0.173 nan 8.280 nan 0.000 0.644 119 P HA 0.147 nan 4.420 nan 0.000 0.276 119 P C 0.339 177.659 177.300 0.033 0.000 1.235 119 P CA 0.161 63.309 63.100 0.081 0.000 0.772 119 P CB 1.093 32.771 31.700 -0.038 0.000 0.871 120 K N 1.975 122.374 120.400 -0.001 0.000 3.257 120 K HA -0.174 4.170 4.320 0.040 0.000 0.270 120 K C 1.302 177.849 176.600 -0.087 0.000 0.984 120 K CA 1.410 57.673 56.287 -0.039 0.000 0.739 120 K CB -2.835 29.632 32.500 -0.054 0.000 1.351 120 K HN 0.793 nan 8.250 nan 0.000 0.463 121 G N -0.560 108.150 108.800 -0.151 0.000 2.422 121 G HA2 0.133 4.117 3.960 0.040 0.000 0.218 121 G HA3 0.133 4.117 3.960 0.040 0.000 0.218 121 G C 1.916 176.216 174.900 -1.001 0.000 1.140 121 G CA 1.459 46.230 45.100 -0.548 0.000 0.775 121 G HN 1.677 nan 8.290 nan 0.000 0.545 122 A N -0.268 122.225 122.820 -0.545 0.000 1.897 122 A HA 0.236 4.580 4.320 0.040 0.000 0.215 122 A C 2.520 180.001 177.584 -0.172 0.000 1.181 122 A CA 2.225 54.071 52.037 -0.319 0.000 0.620 122 A CB -0.705 18.226 19.000 -0.115 0.000 0.821 122 A HN 0.574 nan 8.150 nan 0.000 0.443 123 Q N -1.496 118.230 119.800 -0.123 0.000 2.472 123 Q HA 0.084 4.448 4.340 0.040 0.000 0.208 123 Q C 1.684 177.666 176.000 -0.030 0.000 0.958 123 Q CA 1.664 57.434 55.803 -0.055 0.000 0.932 123 Q CB -0.914 27.801 28.738 -0.037 0.000 1.007 123 Q HN 0.552 nan 8.270 nan 0.000 0.508 124 T N -1.376 113.150 114.554 -0.047 0.000 2.959 124 T HA 0.359 4.733 4.350 0.040 0.000 0.254 124 T C 1.055 175.794 174.700 0.065 0.000 1.003 124 T CA 1.255 63.382 62.100 0.046 0.000 0.950 124 T CB 0.348 69.300 68.868 0.140 0.000 1.090 124 T HN 0.950 nan 8.240 nan 0.000 0.503 125 K N 0.603 120.995 120.400 -0.013 0.000 3.167 125 K HA -0.222 4.122 4.320 0.040 0.000 0.272 125 K C 0.334 177.126 176.600 0.320 0.000 1.137 125 K CA 1.267 57.624 56.287 0.117 0.000 0.800 125 K CB -3.252 29.341 32.500 0.155 0.000 1.253 125 K HN 0.628 nan 8.250 nan 0.000 0.497 126 Y N -1.839 118.612 120.300 0.250 0.000 3.477 126 Y HA -0.245 4.320 4.550 0.025 0.000 0.216 126 Y C 0.690 176.900 175.900 0.516 0.000 1.296 126 Y CA 1.149 59.474 58.100 0.376 0.000 1.535 126 Y CB -2.160 36.382 38.460 0.136 0.000 1.482 126 Y HN 0.723 nan 8.280 nan 0.000 0.597 127 K N 0.325 120.954 120.400 0.381 0.000 2.382 127 K HA 0.296 4.640 4.320 0.040 0.000 0.275 127 K C 0.554 177.150 176.600 -0.007 0.000 1.009 127 K CA -0.209 56.124 56.287 0.076 0.000 0.970 127 K CB 0.569 32.974 32.500 -0.159 0.000 0.934 127 K HN 0.283 nan 8.250 nan 0.000 0.479 128 M N 3.218 122.652 119.600 -0.277 0.000 2.188 128 M HA 0.295 4.799 4.480 0.040 0.000 0.357 128 M C -1.330 174.629 176.300 -0.567 0.000 1.204 128 M CA -0.218 54.814 55.300 -0.447 0.000 1.095 128 M CB 0.422 32.775 32.600 -0.412 0.000 1.604 128 M HN 0.401 nan 8.290 nan 0.000 0.464 129 F N 2.151 122.007 119.950 -0.157 0.000 2.532 129 F HA 0.417 4.967 4.527 0.039 0.000 0.321 129 F C -0.136 175.636 175.800 -0.046 0.000 1.089 129 F CA -0.692 57.265 58.000 -0.071 0.000 0.926 129 F CB 1.698 40.693 39.000 -0.010 0.000 1.168 129 F HN 0.468 nan 8.300 nan 0.000 0.459 130 E N 1.398 121.694 120.200 0.160 0.000 2.171 130 E HA 0.495 4.869 4.350 0.040 0.000 0.271 130 E C -1.380 175.312 176.600 0.154 0.000 0.916 130 E CA -0.423 56.062 56.400 0.141 0.000 0.774 130 E CB 1.592 31.374 29.700 0.135 0.000 1.128 130 E HN 0.490 nan 8.360 nan 0.000 0.403 131 S N 2.893 118.674 115.700 0.136 0.000 2.605 131 S HA 0.360 4.854 4.470 0.040 0.000 0.308 131 S C -0.691 173.971 174.600 0.102 0.000 1.113 131 S CA -0.676 57.604 58.200 0.134 0.000 1.049 131 S CB 1.016 64.314 63.200 0.164 0.000 1.001 131 S HN 0.591 nan 8.310 nan 0.000 0.480 132 T N 1.956 116.564 114.554 0.090 0.000 2.922 132 T HA 0.885 5.259 4.350 0.040 0.000 0.285 132 T C 0.549 175.293 174.700 0.073 0.000 1.005 132 T CA -0.208 61.931 62.100 0.065 0.000 1.061 132 T CB 1.397 70.296 68.868 0.051 0.000 1.007 132 T HN 0.903 nan 8.240 nan 0.000 0.502 133 G N 0.441 109.276 108.800 0.058 0.000 2.490 133 G HA2 0.584 4.568 3.960 0.040 0.000 0.308 133 G HA3 0.584 4.568 3.960 0.040 0.000 0.308 133 G C -1.387 173.550 174.900 0.062 0.000 1.286 133 G CA -0.827 44.322 45.100 0.080 0.000 0.825 133 G HN 0.886 nan 8.290 nan 0.000 0.479 134 T N 0.577 115.186 114.554 0.091 0.000 2.886 134 T HA 0.531 4.905 4.350 0.040 0.000 0.292 134 T C -0.148 174.623 174.700 0.118 0.000 1.012 134 T CA -0.315 61.830 62.100 0.075 0.000 0.982 134 T CB 1.677 70.580 68.868 0.058 0.000 1.018 134 T HN 0.508 nan 8.240 nan 0.000 0.451 135 I N 3.055 123.680 120.570 0.092 0.000 2.517 135 I HA 0.140 4.334 4.170 0.040 0.000 0.285 135 I C 1.062 177.237 176.117 0.097 0.000 1.106 135 I CA 0.041 61.411 61.300 0.116 0.000 1.402 135 I CB 0.371 38.409 38.000 0.062 0.000 1.399 135 I HN 0.750 nan 8.210 nan 0.000 0.535 136 N N 3.109 121.885 118.700 0.126 0.000 2.388 136 N HA 0.046 4.809 4.740 0.040 0.000 0.176 136 N C -0.206 175.411 175.510 0.178 0.000 1.062 136 N CA -0.007 53.118 53.050 0.125 0.000 0.895 136 N CB 0.351 38.910 38.487 0.120 0.000 1.018 136 N HN 0.557 nan 8.380 nan 0.000 0.456 137 H N -0.379 118.721 119.070 0.051 0.000 3.087 137 H HA 0.461 5.041 4.556 0.040 0.000 0.348 137 H C -1.855 173.473 175.328 -0.000 0.000 1.092 137 H CA -0.558 55.525 56.048 0.058 0.000 1.285 137 H CB 1.103 30.954 29.762 0.148 0.000 1.875 137 H HN -0.151 nan 8.280 nan 0.000 0.512 138 I N 3.654 123.991 120.570 -0.389 0.000 2.499 138 I HA 0.363 4.557 4.170 0.040 0.000 0.288 138 I C -0.728 175.191 176.117 -0.329 0.000 1.048 138 I CA -0.479 60.620 61.300 -0.335 0.000 1.062 138 I CB 1.984 39.688 38.000 -0.492 0.000 1.238 138 I HN 0.493 nan 8.210 nan 0.000 0.426 139 S N 4.408 120.109 115.700 0.000 0.000 2.775 139 S HA 0.691 5.185 4.470 0.040 0.000 0.277 139 S C 0.232 174.923 174.600 0.152 0.000 1.156 139 S CA 0.320 58.569 58.200 0.082 0.000 1.081 139 S CB 0.813 64.168 63.200 0.259 0.000 1.054 139 S HN 1.158 nan 8.310 nan 0.000 0.482 140 G N 3.985 112.838 108.800 0.087 0.000 2.574 140 G HA2 -0.354 3.630 3.960 0.040 0.000 0.301 140 G HA3 -0.354 3.630 3.960 0.040 0.000 0.301 140 G C 0.846 175.885 174.900 0.231 0.000 1.166 140 G CA 1.120 46.303 45.100 0.139 0.000 0.971 140 G HN 1.776 nan 8.290 nan 0.000 0.542 141 T N -1.761 112.936 114.554 0.238 0.000 3.206 141 T HA 0.571 4.945 4.350 0.040 0.000 0.253 141 T C 0.159 175.053 174.700 0.324 0.000 1.042 141 T CA 0.859 63.122 62.100 0.272 0.000 0.931 141 T CB -0.061 68.896 68.868 0.147 0.000 1.029 141 T HN 1.110 nan 8.240 nan 0.000 0.564 142 F N 2.847 122.898 119.950 0.169 0.000 2.495 142 F HA 0.732 5.283 4.527 0.040 0.000 0.327 142 F C -0.798 175.122 175.800 0.200 0.000 1.103 142 F CA -1.659 56.455 58.000 0.191 0.000 0.949 142 F CB 1.816 40.898 39.000 0.136 0.000 1.142 142 F HN 0.197 nan 8.300 nan 0.000 0.457 143 M N 3.597 122.825 119.600 -0.620 0.000 2.550 143 M HA 0.570 5.074 4.480 0.040 0.000 0.292 143 M C -1.839 174.101 176.300 -0.599 0.000 1.221 143 M CA -0.775 54.263 55.300 -0.437 0.000 0.873 143 M CB 2.374 34.961 32.600 -0.021 0.000 1.727 143 M HN 0.641 nan 8.290 nan 0.000 0.459 144 E N 2.114 122.207 120.200 -0.178 0.000 2.212 144 E HA 0.772 5.146 4.350 0.040 0.000 0.268 144 E C -2.010 174.637 176.600 0.079 0.000 0.902 144 E CA -0.730 55.631 56.400 -0.067 0.000 0.779 144 E CB 1.948 31.739 29.700 0.151 0.000 1.172 144 E HN 0.649 nan 8.360 nan 0.000 0.409 145 F N 0.924 120.842 119.950 -0.054 0.000 2.645 145 F HA 0.393 4.943 4.527 0.039 0.000 0.310 145 F C -0.304 175.458 175.800 -0.063 0.000 1.102 145 F CA -1.075 56.899 58.000 -0.043 0.000 0.952 145 F CB 0.942 39.917 39.000 -0.041 0.000 1.326 145 F HN 0.232 nan 8.300 nan 0.000 0.456 146 D N 0.526 121.016 120.400 0.151 0.000 2.463 146 D HA 0.332 4.996 4.640 0.040 0.000 0.224 146 D C 0.244 176.613 176.300 0.116 0.000 1.174 146 D CA -0.130 53.901 54.000 0.051 0.000 0.829 146 D CB 0.068 40.894 40.800 0.044 0.000 0.993 146 D HN 0.801 nan 8.370 nan 0.000 0.497 147 A N 0.583 123.549 122.820 0.243 0.000 2.440 147 A HA 0.265 4.609 4.320 0.040 0.000 0.251 147 A C -0.452 177.237 177.584 0.175 0.000 1.089 147 A CA -0.567 51.604 52.037 0.224 0.000 0.779 147 A CB -0.143 19.009 19.000 0.253 0.000 1.022 147 A HN 0.399 nan 8.150 nan 0.000 0.492 148 Y N 2.224 122.547 120.300 0.038 0.000 2.544 148 Y HA 0.336 4.908 4.550 0.037 0.000 0.330 148 Y C 0.428 176.330 175.900 0.002 0.000 1.136 148 Y CA 0.968 59.066 58.100 -0.004 0.000 1.417 148 Y CB 0.156 38.605 38.460 -0.018 0.000 1.229 148 Y HN 0.894 nan 8.280 nan 0.000 0.532 149 A N 6.233 128.706 122.820 -0.579 0.000 2.515 149 A HA 0.688 5.032 4.320 0.040 0.000 0.296 149 A C -1.343 175.910 177.584 -0.552 0.000 1.094 149 A CA -0.865 50.928 52.037 -0.407 0.000 0.718 149 A CB 1.856 20.742 19.000 -0.190 0.000 1.307 149 A HN 0.776 nan 8.150 nan 0.000 0.408 150 Q N 0.032 119.643 119.800 -0.315 0.000 2.544 150 Q HA 0.461 4.825 4.340 0.040 0.000 0.291 150 Q C -2.710 173.225 176.000 -0.108 0.000 1.068 150 Q CA -2.198 53.464 55.803 -0.235 0.000 0.785 150 Q CB 2.108 30.730 28.738 -0.195 0.000 1.481 150 Q HN 0.447 nan 8.270 nan 0.000 0.430 151 P HA -0.067 nan 4.420 nan 0.000 0.258 151 P C 0.332 177.648 177.300 0.026 0.000 1.172 151 P CA 1.547 64.639 63.100 -0.013 0.000 0.762 151 P CB 0.137 31.830 31.700 -0.011 0.000 0.764 152 G N 3.576 112.422 108.800 0.077 0.000 2.278 152 G HA2 -0.218 3.766 3.960 0.040 0.000 0.210 152 G HA3 -0.218 3.766 3.960 0.040 0.000 0.210 152 G C 1.064 176.072 174.900 0.180 0.000 1.000 152 G CA -0.339 44.848 45.100 0.145 0.000 0.635 152 G HN 0.490 nan 8.290 nan 0.000 0.495 153 N N 1.094 119.861 118.700 0.112 0.000 2.398 153 N HA 0.164 4.928 4.740 0.040 0.000 0.188 153 N C 0.528 176.113 175.510 0.125 0.000 1.122 153 N CA 0.501 53.622 53.050 0.117 0.000 0.866 153 N CB 0.268 38.787 38.487 0.054 0.000 0.970 153 N HN 0.329 nan 8.380 nan 0.000 0.462 154 S N -0.377 115.398 115.700 0.125 0.000 2.509 154 S HA 0.303 4.797 4.470 0.040 0.000 0.287 154 S C 1.262 175.953 174.600 0.152 0.000 1.248 154 S CA 0.485 58.766 58.200 0.135 0.000 1.089 154 S CB 0.394 63.679 63.200 0.141 0.000 0.900 154 S HN 0.577 nan 8.310 nan 0.000 0.496 155 G N 3.219 112.116 108.800 0.161 0.000 2.176 155 G HA2 -0.230 3.754 3.960 0.040 0.000 0.232 155 G HA3 -0.230 3.754 3.960 0.040 0.000 0.232 155 G C 0.172 175.179 174.900 0.179 0.000 0.986 155 G CA -0.055 45.138 45.100 0.156 0.000 0.643 155 G HN 0.679 nan 8.290 nan 0.000 0.522 156 S N 3.130 118.932 115.700 0.171 0.000 2.549 156 S HA 0.476 4.970 4.470 0.040 0.000 0.279 156 S C -1.671 172.988 174.600 0.099 0.000 1.321 156 S CA -0.493 57.798 58.200 0.152 0.000 1.054 156 S CB 1.361 64.642 63.200 0.136 0.000 0.899 156 S HN 0.374 nan 8.310 nan 0.000 0.497 157 P HA 0.060 nan 4.420 nan 0.000 0.265 157 P C -0.941 176.329 177.300 -0.050 0.000 1.193 157 P CA -0.112 63.001 63.100 0.021 0.000 0.765 157 P CB 0.314 32.032 31.700 0.030 0.000 0.823 158 V N 5.234 125.070 119.914 -0.129 0.000 2.347 158 V HA 0.309 4.453 4.120 0.040 0.000 0.280 158 V C 0.524 176.529 176.094 -0.148 0.000 1.021 158 V CA -0.429 61.738 62.300 -0.222 0.000 0.847 158 V CB 0.858 32.427 31.823 -0.423 0.000 0.990 158 V HN 0.357 nan 8.190 nan 0.000 0.444 159 L N 5.246 126.412 121.223 -0.095 0.000 2.334 159 L HA 0.591 4.955 4.340 0.040 0.000 0.273 159 L C 0.690 177.540 176.870 -0.034 0.000 1.013 159 L CA -0.608 54.213 54.840 -0.032 0.000 0.816 159 L CB 1.767 43.851 42.059 0.041 0.000 1.278 159 L HN 0.776 nan 8.230 nan 0.000 0.431 160 N N -0.375 118.311 118.700 -0.023 0.000 2.374 160 N HA 0.051 4.814 4.740 0.040 0.000 0.284 160 N C 0.856 176.320 175.510 -0.076 0.000 1.280 160 N CA -0.100 52.928 53.050 -0.036 0.000 0.963 160 N CB 0.563 39.041 38.487 -0.015 0.000 1.141 160 N HN 0.654 nan 8.380 nan 0.000 0.565 161 S N -1.031 114.613 115.700 -0.093 0.000 2.481 161 S HA -0.046 4.448 4.470 0.040 0.000 0.231 161 S C 1.067 175.522 174.600 -0.242 0.000 0.996 161 S CA 0.505 58.611 58.200 -0.156 0.000 0.942 161 S CB -0.268 62.873 63.200 -0.098 0.000 0.768 161 S HN 0.540 nan 8.310 nan 0.000 0.520 162 K N 0.260 120.565 120.400 -0.159 0.000 2.410 162 K HA 0.223 4.567 4.320 0.040 0.000 0.200 162 K C -0.684 175.872 176.600 -0.073 0.000 1.023 162 K CA -0.157 56.049 56.287 -0.135 0.000 1.149 162 K CB -0.186 32.281 32.500 -0.054 0.000 0.859 162 K HN 0.538 nan 8.250 nan 0.000 0.514 163 H N 0.353 119.384 119.070 -0.065 0.000 2.819 163 H HA -0.161 4.420 4.556 0.041 0.000 0.315 163 H C -0.855 174.422 175.328 -0.084 0.000 1.242 163 H CA 0.145 56.135 56.048 -0.096 0.000 1.157 163 H CB -1.147 28.530 29.762 -0.142 0.000 1.451 163 H HN 0.345 nan 8.280 nan 0.000 0.430 164 E N 0.472 120.698 120.200 0.044 0.000 2.221 164 E HA 0.427 4.801 4.350 0.040 0.000 0.268 164 E C -0.060 176.544 176.600 0.006 0.000 0.933 164 E CA -1.058 55.352 56.400 0.017 0.000 0.809 164 E CB 2.076 31.797 29.700 0.034 0.000 1.190 164 E HN 0.130 nan 8.360 nan 0.000 0.406 165 L N 3.428 124.641 121.223 -0.016 0.000 2.361 165 L HA 0.150 4.514 4.340 0.040 0.000 0.278 165 L C 0.476 177.404 176.870 0.097 0.000 1.113 165 L CA 0.332 55.174 54.840 0.003 0.000 0.849 165 L CB 0.352 42.360 42.059 -0.086 0.000 1.155 165 L HN 0.670 nan 8.230 nan 0.000 0.452 166 I N 2.945 123.505 120.570 -0.016 0.000 3.039 166 I HA 0.245 4.439 4.170 0.040 0.000 0.270 166 I C 1.076 176.961 176.117 -0.387 0.000 1.150 166 I CA 0.461 61.710 61.300 -0.084 0.000 1.448 166 I CB 0.341 38.310 38.000 -0.051 0.000 1.197 166 I HN 0.717 nan 8.210 nan 0.000 0.450 167 G N 1.258 109.733 108.800 -0.542 0.000 2.335 167 G HA2 0.452 4.435 3.960 0.040 0.000 0.291 167 G HA3 0.452 4.435 3.960 0.040 0.000 0.291 167 G C -1.774 172.820 174.900 -0.510 0.000 1.261 167 G CA -0.589 43.831 45.100 -1.132 0.000 0.871 167 G HN 0.114 nan 8.290 nan 0.000 0.491 168 I N -1.652 118.718 120.570 -0.333 0.000 2.689 168 I HA 0.791 4.985 4.170 0.040 0.000 0.299 168 I C -0.312 175.893 176.117 0.146 0.000 1.059 168 I CA -1.200 60.090 61.300 -0.016 0.000 1.055 168 I CB 2.242 40.306 38.000 0.106 0.000 1.243 168 I HN 0.612 nan 8.210 nan 0.000 0.425 169 L N 4.568 125.913 121.223 0.203 0.000 2.456 169 L HA 0.167 4.531 4.340 0.040 0.000 0.272 169 L C 0.141 177.179 176.870 0.279 0.000 1.189 169 L CA 0.262 55.273 54.840 0.286 0.000 0.846 169 L CB 0.642 42.855 42.059 0.255 0.000 1.111 169 L HN 0.894 nan 8.230 nan 0.000 0.475 170 Y N 2.755 123.138 120.300 0.138 0.000 2.476 170 Y HA 0.720 5.293 4.550 0.040 0.000 0.274 170 Y C -0.101 175.862 175.900 0.104 0.000 1.120 170 Y CA 0.027 58.200 58.100 0.121 0.000 1.214 170 Y CB 0.111 38.652 38.460 0.134 0.000 1.285 170 Y HN 0.470 nan 8.280 nan 0.000 0.520 171 A N 0.721 123.230 122.820 -0.518 0.000 2.572 171 A HA 0.780 5.124 4.320 0.040 0.000 0.295 171 A C -0.173 177.180 177.584 -0.384 0.000 1.072 171 A CA -0.385 51.436 52.037 -0.360 0.000 0.691 171 A CB 0.902 19.703 19.000 -0.331 0.000 1.291 171 A HN 0.601 nan 8.150 nan 0.000 0.404 172 G N -0.622 108.001 108.800 -0.295 0.000 2.857 172 G HA2 0.546 4.530 3.960 0.040 0.000 0.217 172 G HA3 0.546 4.530 3.960 0.040 0.000 0.217 172 G C 0.511 175.204 174.900 -0.345 0.000 1.357 172 G CA 0.403 45.256 45.100 -0.413 0.000 1.033 172 G HN 1.832 nan 8.290 nan 0.000 0.571 173 S N -2.469 113.055 115.700 -0.294 0.000 3.031 173 S HA 0.517 5.011 4.470 0.040 0.000 0.253 173 S C 0.396 174.946 174.600 -0.084 0.000 0.996 173 S CA 0.604 58.712 58.200 -0.153 0.000 1.098 173 S CB 0.546 63.610 63.200 -0.227 0.000 1.042 173 S HN 2.054 nan 8.310 nan 0.000 0.593 174 G N 0.013 108.760 108.800 -0.089 0.000 3.705 174 G HA2 0.418 4.402 3.960 0.040 0.000 0.237 174 G HA3 0.418 4.402 3.960 0.040 0.000 0.237 174 G C 0.167 175.003 174.900 -0.106 0.000 3.926 174 G CA 0.272 45.291 45.100 -0.135 0.000 0.492 174 G HN 0.510 nan 8.290 nan 0.000 0.257 175 K N 0.067 120.422 120.400 -0.075 0.000 2.019 175 K HA 0.184 4.528 4.320 0.040 0.000 0.209 175 K C 1.656 178.220 176.600 -0.060 0.000 1.032 175 K CA 1.800 58.054 56.287 -0.055 0.000 0.947 175 K CB -0.513 31.966 32.500 -0.035 0.000 0.757 175 K HN 0.239 nan 8.250 nan 0.000 0.444 176 D N 0.366 120.733 120.400 -0.054 0.000 2.338 176 D HA 0.052 4.716 4.640 0.040 0.000 0.208 176 D C 0.067 176.315 176.300 -0.085 0.000 0.997 176 D CA 0.711 54.679 54.000 -0.052 0.000 0.880 176 D CB 0.548 41.332 40.800 -0.026 0.000 0.980 176 D HN 0.786 nan 8.370 nan 0.000 0.509 177 E N -0.964 119.174 120.200 -0.103 0.000 2.390 177 E HA 0.515 4.889 4.350 0.040 0.000 0.280 177 E C -1.369 175.119 176.600 -0.186 0.000 0.992 177 E CA -0.874 55.408 56.400 -0.196 0.000 0.790 177 E CB 2.079 31.732 29.700 -0.079 0.000 1.248 177 E HN -0.181 nan 8.360 nan 0.000 0.447 178 S N 0.208 115.728 115.700 -0.300 0.000 2.540 178 S HA 0.315 4.808 4.470 0.040 0.000 0.275 178 S C -0.894 173.592 174.600 -0.191 0.000 1.123 178 S CA -0.490 57.571 58.200 -0.231 0.000 0.907 178 S CB 1.650 64.674 63.200 -0.293 0.000 1.081 178 S HN 0.608 nan 8.310 nan 0.000 0.476 179 E N 1.749 121.883 120.200 -0.111 0.000 2.812 179 E HA 0.165 4.538 4.350 0.040 0.000 0.211 179 E C -1.122 175.404 176.600 -0.123 0.000 0.986 179 E CA -0.071 56.296 56.400 -0.054 0.000 1.119 179 E CB 0.617 30.344 29.700 0.046 0.000 1.046 179 E HN 0.561 nan 8.360 nan 0.000 0.474 180 K N 0.458 120.713 120.400 -0.241 0.000 2.613 180 K HA 0.439 4.782 4.320 0.040 0.000 0.248 180 K C -0.716 175.451 176.600 -0.721 0.000 0.959 180 K CA -0.722 55.347 56.287 -0.364 0.000 0.855 180 K CB 1.476 33.834 32.500 -0.237 0.000 1.143 180 K HN -0.199 nan 8.250 nan 0.000 0.437 181 N N 2.767 120.914 118.700 -0.922 0.000 2.328 181 N HA 0.488 5.252 4.740 0.040 0.000 0.299 181 N C -1.125 173.562 175.510 -1.372 0.000 1.179 181 N CA -0.634 51.687 53.050 -1.215 0.000 0.793 181 N CB 1.479 39.387 38.487 -0.965 0.000 1.366 181 N HN 0.404 nan 8.380 nan 0.000 0.493 182 F N -0.250 119.278 119.950 -0.703 0.000 2.469 182 F HA 0.593 5.144 4.527 0.041 0.000 0.332 182 F C 1.057 176.636 175.800 -0.368 0.000 1.103 182 F CA -0.889 56.768 58.000 -0.573 0.000 0.979 182 F CB 2.093 40.853 39.000 -0.398 0.000 1.137 182 F HN 0.325 nan 8.300 nan 0.000 0.463 183 G N 1.099 110.011 108.800 0.187 0.000 2.519 183 G HA2 0.551 4.535 3.960 0.040 0.000 0.307 183 G HA3 0.551 4.535 3.960 0.040 0.000 0.307 183 G C -1.490 173.651 174.900 0.402 0.000 1.266 183 G CA -0.831 44.539 45.100 0.451 0.000 0.970 183 G HN 0.443 nan 8.290 nan 0.000 0.481 184 V N 1.705 121.804 119.914 0.309 0.000 2.439 184 V HA 0.105 4.249 4.120 0.040 0.000 0.271 184 V C -0.291 175.799 176.094 -0.007 0.000 1.040 184 V CA -0.312 62.057 62.300 0.115 0.000 1.002 184 V CB 0.138 31.996 31.823 0.057 0.000 1.000 184 V HN 0.609 nan 8.190 nan 0.000 0.477 185 Y N 5.743 126.028 120.300 -0.025 0.000 2.336 185 Y HA 0.388 4.961 4.550 0.040 0.000 0.335 185 Y C 0.155 176.113 175.900 0.096 0.000 1.046 185 Y CA -0.687 57.385 58.100 -0.046 0.000 1.198 185 Y CB 0.602 39.073 38.460 0.018 0.000 1.182 185 Y HN 0.579 nan 8.280 nan 0.000 0.502 186 F N 6.562 126.215 119.950 -0.494 0.000 2.509 186 F HA 0.074 4.625 4.527 0.039 0.000 0.350 186 F C 1.022 176.543 175.800 -0.466 0.000 1.220 186 F CA -0.847 56.941 58.000 -0.355 0.000 1.151 186 F CB 0.172 39.066 39.000 -0.176 0.000 1.379 186 F HN 0.533 nan 8.300 nan 0.000 0.610 187 T N 0.540 115.075 114.554 -0.032 0.000 2.802 187 T HA 0.075 4.449 4.350 0.040 0.000 0.305 187 T C -1.706 172.961 174.700 -0.056 0.000 1.053 187 T CA -1.614 60.492 62.100 0.010 0.000 1.058 187 T CB 1.095 70.023 68.868 0.101 0.000 0.988 187 T HN 0.183 nan 8.240 nan 0.000 0.539 188 P HA -0.119 nan 4.420 nan 0.000 0.217 188 P C 1.935 179.194 177.300 -0.069 0.000 1.148 188 P CA 0.775 63.831 63.100 -0.073 0.000 0.828 188 P CB -0.106 31.578 31.700 -0.026 0.000 0.783 189 Q N -1.073 118.713 119.800 -0.022 0.000 2.119 189 Q HA -0.040 4.324 4.340 0.040 0.000 0.201 189 Q C 2.339 178.340 176.000 0.001 0.000 0.972 189 Q CA 0.995 56.804 55.803 0.010 0.000 0.847 189 Q CB -1.256 27.510 28.738 0.046 0.000 0.903 189 Q HN 0.387 nan 8.270 nan 0.000 0.433 190 L N -0.252 120.927 121.223 -0.073 0.000 2.209 190 L HA -0.010 4.354 4.340 0.040 0.000 0.207 190 L C 2.500 179.220 176.870 -0.251 0.000 1.094 190 L CA 1.017 55.768 54.840 -0.149 0.000 0.790 190 L CB -0.298 41.662 42.059 -0.165 0.000 0.932 190 L HN 0.250 nan 8.230 nan 0.000 0.447 191 K N 0.110 120.285 120.400 -0.375 0.000 2.097 191 K HA -0.222 4.122 4.320 0.040 0.000 0.206 191 K C 1.936 178.309 176.600 -0.379 0.000 1.049 191 K CA 1.317 57.221 56.287 -0.639 0.000 0.933 191 K CB -0.008 32.051 32.500 -0.734 0.000 0.717 191 K HN 0.271 nan 8.250 nan 0.000 0.442 192 E N 0.118 120.208 120.200 -0.184 0.000 2.106 192 E HA -0.171 4.203 4.350 0.040 0.000 0.192 192 E C 1.740 178.335 176.600 -0.009 0.000 0.984 192 E CA 0.740 57.091 56.400 -0.083 0.000 0.806 192 E CB -0.049 29.637 29.700 -0.024 0.000 0.750 192 E HN 0.219 nan 8.360 nan 0.000 0.458 193 F N 0.982 120.884 119.950 -0.080 0.000 2.102 193 F HA -0.163 4.387 4.527 0.039 0.000 0.298 193 F C 1.805 177.582 175.800 -0.038 0.000 1.105 193 F CA 1.388 59.385 58.000 -0.004 0.000 1.239 193 F CB -0.150 38.917 39.000 0.111 0.000 0.991 193 F HN -0.024 nan 8.300 nan 0.000 0.474 194 I N 0.113 120.572 120.570 -0.185 0.000 2.202 194 I HA -0.305 3.888 4.170 0.040 0.000 0.242 194 I C 2.390 178.389 176.117 -0.197 0.000 1.091 194 I CA 1.547 62.698 61.300 -0.248 0.000 1.368 194 I CB -0.560 37.360 38.000 -0.134 0.000 1.058 194 I HN 0.209 nan 8.210 nan 0.000 0.410 195 Q N 0.332 120.040 119.800 -0.154 0.000 2.224 195 Q HA -0.147 4.217 4.340 0.040 0.000 0.203 195 Q C 1.711 177.650 176.000 -0.102 0.000 0.970 195 Q CA 1.310 57.057 55.803 -0.094 0.000 0.865 195 Q CB -0.098 28.585 28.738 -0.092 0.000 0.922 195 Q HN 0.550 nan 8.270 nan 0.000 0.445 196 N N 0.102 118.722 118.700 -0.134 0.000 2.512 196 N HA -0.034 4.729 4.740 0.040 0.000 0.183 196 N C 0.488 175.915 175.510 -0.138 0.000 1.073 196 N CA 0.231 53.211 53.050 -0.116 0.000 0.911 196 N CB 0.267 38.699 38.487 -0.092 0.000 0.964 196 N HN 0.162 nan 8.380 nan 0.000 0.447 197 N N 0.443 119.028 118.700 -0.190 0.000 2.234 197 N HA 0.182 4.946 4.740 0.040 0.000 0.227 197 N C -0.581 174.949 175.510 0.033 0.000 1.151 197 N CA 0.085 53.062 53.050 -0.121 0.000 0.865 197 N CB 1.183 39.513 38.487 -0.261 0.000 1.066 197 N HN 0.171 nan 8.380 nan 0.000 0.515 198 I N 0.620 121.175 120.570 -0.025 0.000 2.499 198 I HA 0.111 4.305 4.170 0.040 0.000 0.296 198 I C 1.090 177.186 176.117 -0.035 0.000 0.992 198 I CA -0.254 61.043 61.300 -0.006 0.000 1.297 198 I CB 1.449 39.412 38.000 -0.063 0.000 1.410 198 I HN -0.151 nan 8.210 nan 0.000 0.507 199 E N 5.729 125.906 120.200 -0.040 0.000 2.434 199 E HA 0.161 4.535 4.350 0.040 0.000 0.243 199 E C -0.487 176.072 176.600 -0.069 0.000 1.250 199 E CA -0.138 56.209 56.400 -0.089 0.000 1.568 199 E CB 0.327 29.965 29.700 -0.103 0.000 1.435 199 E HN 0.456 nan 8.360 nan 0.000 0.432 200 K N 0.000 120.367 120.400 -0.056 0.000 2.780 200 K HA 0.000 4.344 4.320 0.040 0.000 0.191 200 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 200 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543