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 1y6r_1_A DATA FIRST_RESID -1 DATA SEQUENCE FSMKIGIIGA MEEEVTLLRD KIENRQTISL GGCEIYTGQL NGTEVALLKS DATA SEQUENCE GIGKVAAALG ATLLLEHCKP DVIINTGSAG GLAPTLKVGD IVVSDEARYH DATA SEQUENCE DADVTAFGYE YGQLPGCPAG FKADDKLIAA AEACIAELNL NAVRGLIVSG DATA SEQUENCE DAFINGSVGL AKIRHNFPQA IAVEMEATAI AHVCHNFNVP FVVVRAISDV DATA SEQUENCE ADQQSHLSFD EFLAVAAKQS SLMVESLVQK LAHG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.807 175.800 0.011 0.000 0.967 -1 F CA 0.000 58.016 58.000 0.027 0.000 1.383 -1 F CB 0.000 39.031 39.000 0.052 0.000 1.145 0 S N 0.957 116.721 115.700 0.107 0.000 2.741 0 S HA 0.426 4.896 4.470 0.000 0.000 0.247 0 S C -0.067 174.545 174.600 0.020 0.000 1.050 0 S CA -0.263 57.980 58.200 0.071 0.000 1.025 0 S CB -0.010 63.233 63.200 0.072 0.000 0.897 0 S HN 0.221 nan 8.310 nan 0.000 0.508 1 M N 2.383 121.975 119.600 -0.015 0.000 2.300 1 M HA 0.463 4.943 4.480 0.000 0.000 0.348 1 M C -0.820 175.468 176.300 -0.020 0.000 1.151 1 M CA -0.371 54.910 55.300 -0.033 0.000 1.046 1 M CB 1.092 33.645 32.600 -0.078 0.000 1.647 1 M HN -0.008 nan 8.290 nan 0.000 0.451 2 K N 6.346 126.740 120.400 -0.011 0.000 2.425 2 K HA 0.472 4.792 4.320 0.000 0.000 0.259 2 K C -1.646 174.952 176.600 -0.004 0.000 0.978 2 K CA -0.454 55.832 56.287 -0.002 0.000 0.883 2 K CB 0.883 33.386 32.500 0.005 0.000 1.110 2 K HN 0.773 nan 8.250 nan 0.000 0.436 3 I N 3.496 124.064 120.570 -0.003 0.000 2.325 3 I HA 0.212 4.382 4.170 0.000 0.000 0.291 3 I C 0.776 176.900 176.117 0.012 0.000 1.019 3 I CA -0.602 60.699 61.300 0.001 0.000 1.302 3 I CB 1.558 39.555 38.000 -0.005 0.000 1.401 3 I HN 0.674 nan 8.210 nan 0.000 0.485 4 G N 7.565 116.373 108.800 0.013 0.000 2.353 4 G HA2 0.660 4.620 3.960 0.000 0.000 0.284 4 G HA3 0.660 4.620 3.960 0.000 0.000 0.284 4 G C -0.544 174.371 174.900 0.025 0.000 1.172 4 G CA -0.360 44.749 45.100 0.015 0.000 0.854 4 G HN 0.537 nan 8.290 nan 0.000 0.485 5 I N 2.150 122.738 120.570 0.031 0.000 2.499 5 I HA 0.379 4.549 4.170 0.000 0.000 0.288 5 I C -0.622 175.519 176.117 0.040 0.000 1.048 5 I CA -0.607 60.717 61.300 0.039 0.000 1.062 5 I CB 2.303 40.331 38.000 0.046 0.000 1.238 5 I HN 0.207 nan 8.210 nan 0.000 0.426 6 I N 4.780 125.372 120.570 0.036 0.000 2.418 6 I HA 0.579 4.749 4.170 0.000 0.000 0.287 6 I C 0.186 176.327 176.117 0.041 0.000 1.008 6 I CA -0.403 60.915 61.300 0.030 0.000 1.104 6 I CB 2.089 40.093 38.000 0.006 0.000 1.264 6 I HN 0.659 nan 8.210 nan 0.000 0.438 7 G N 3.074 111.905 108.800 0.052 0.000 2.495 7 G HA2 0.589 4.549 3.960 0.000 0.000 0.318 7 G HA3 0.589 4.549 3.960 0.000 0.000 0.318 7 G C 0.300 175.235 174.900 0.058 0.000 1.257 7 G CA -0.206 44.930 45.100 0.060 0.000 0.962 7 G HN 0.718 nan 8.290 nan 0.000 0.483 8 A N 2.328 125.186 122.820 0.063 0.000 1.855 8 A HA 0.321 4.641 4.320 0.000 0.000 0.213 8 A C 1.346 178.971 177.584 0.070 0.000 1.195 8 A CA 0.784 52.857 52.037 0.061 0.000 0.610 8 A CB -0.289 18.754 19.000 0.071 0.000 0.837 8 A HN 0.613 nan 8.150 nan 0.000 0.444 9 M N -1.370 118.282 119.600 0.087 0.000 2.471 9 M HA 0.274 4.754 4.480 0.000 0.000 0.309 9 M C 0.913 177.255 176.300 0.070 0.000 1.186 9 M CA -0.234 55.116 55.300 0.084 0.000 1.008 9 M CB 1.246 33.912 32.600 0.111 0.000 1.551 9 M HN 0.433 nan 8.290 nan 0.000 0.477 10 E N 0.701 120.937 120.200 0.060 0.000 2.077 10 E HA -0.206 4.144 4.350 0.000 0.000 0.193 10 E C 1.514 178.130 176.600 0.025 0.000 0.989 10 E CA 1.296 57.725 56.400 0.049 0.000 0.800 10 E CB 0.279 30.004 29.700 0.041 0.000 0.746 10 E HN 0.573 nan 8.360 nan 0.000 0.452 11 E N 0.750 120.963 120.200 0.020 0.000 2.118 11 E HA -0.206 4.144 4.350 0.000 0.000 0.195 11 E C 1.668 178.271 176.600 0.005 0.000 0.992 11 E CA 1.145 57.545 56.400 -0.000 0.000 0.804 11 E CB 0.008 29.699 29.700 -0.016 0.000 0.741 11 E HN 0.423 nan 8.360 nan 0.000 0.458 12 E N -0.318 119.899 120.200 0.028 0.000 2.358 12 E HA -0.090 4.260 4.350 0.000 0.000 0.195 12 E C 1.899 178.517 176.600 0.031 0.000 1.010 12 E CA 0.941 57.362 56.400 0.035 0.000 0.856 12 E CB 0.319 30.057 29.700 0.063 0.000 0.795 12 E HN 0.209 nan 8.360 nan 0.000 0.504 13 V N -3.627 116.304 119.914 0.027 0.000 3.635 13 V HA 0.099 4.219 4.120 0.000 0.000 0.266 13 V C 2.019 178.089 176.094 -0.041 0.000 1.316 13 V CA 0.676 62.987 62.300 0.020 0.000 1.060 13 V CB 0.378 32.248 31.823 0.077 0.000 0.820 13 V HN 0.041 nan 8.190 nan 0.000 0.447 14 T N 1.188 115.713 114.554 -0.049 0.000 2.720 14 T HA -0.145 4.205 4.350 0.000 0.000 0.268 14 T C 1.768 176.419 174.700 -0.082 0.000 1.037 14 T CA 2.627 64.675 62.100 -0.087 0.000 1.144 14 T CB -0.478 68.355 68.868 -0.058 0.000 0.864 14 T HN 0.546 nan 8.240 nan 0.000 0.444 15 L N 0.188 121.381 121.223 -0.049 0.000 2.017 15 L HA -0.028 4.312 4.340 0.000 0.000 0.208 15 L C 2.673 179.516 176.870 -0.044 0.000 1.073 15 L CA 1.235 56.051 54.840 -0.040 0.000 0.745 15 L CB -0.555 41.490 42.059 -0.023 0.000 0.894 15 L HN 0.283 nan 8.230 nan 0.000 0.432 16 L N -0.500 120.700 121.223 -0.038 0.000 2.046 16 L HA -0.218 4.122 4.340 0.000 0.000 0.208 16 L C 2.867 179.700 176.870 -0.061 0.000 1.077 16 L CA 1.193 56.015 54.840 -0.031 0.000 0.747 16 L CB -0.521 41.534 42.059 -0.007 0.000 0.896 16 L HN 0.270 nan 8.230 nan 0.000 0.432 17 R N 0.410 120.834 120.500 -0.126 0.000 2.083 17 R HA -0.204 4.136 4.340 0.000 0.000 0.237 17 R C 1.728 177.929 176.300 -0.166 0.000 1.137 17 R CA 2.092 58.050 56.100 -0.237 0.000 0.951 17 R CB -0.202 29.802 30.300 -0.493 0.000 0.851 17 R HN 0.288 nan 8.270 nan 0.000 0.434 18 D N 0.261 120.585 120.400 -0.127 0.000 2.309 18 D HA -0.111 4.529 4.640 0.000 0.000 0.212 18 D C 1.081 177.350 176.300 -0.052 0.000 0.968 18 D CA 1.158 55.108 54.000 -0.084 0.000 0.882 18 D CB 0.072 40.833 40.800 -0.065 0.000 0.918 18 D HN 0.349 nan 8.370 nan 0.000 0.503 19 K N -0.102 120.272 120.400 -0.044 0.000 2.404 19 K HA 0.183 4.503 4.320 0.000 0.000 0.194 19 K C 0.490 177.084 176.600 -0.011 0.000 1.023 19 K CA -0.099 56.175 56.287 -0.022 0.000 1.094 19 K CB 0.941 33.432 32.500 -0.014 0.000 0.841 19 K HN 0.142 nan 8.250 nan 0.000 0.523 20 I N 2.938 123.498 120.570 -0.017 0.000 2.452 20 I HA -0.020 4.150 4.170 0.000 0.000 0.287 20 I C 0.093 176.217 176.117 0.010 0.000 1.079 20 I CA -0.001 61.301 61.300 0.004 0.000 1.387 20 I CB 0.550 38.557 38.000 0.013 0.000 1.404 20 I HN 0.070 nan 8.210 nan 0.000 0.522 21 E N 6.232 126.443 120.200 0.020 0.000 2.343 21 E HA 0.159 4.509 4.350 0.000 0.000 0.269 21 E C 0.068 176.685 176.600 0.029 0.000 1.047 21 E CA -0.470 55.943 56.400 0.022 0.000 0.874 21 E CB 0.318 30.033 29.700 0.025 0.000 1.033 21 E HN 0.463 nan 8.360 nan 0.000 0.409 22 N N 1.701 120.417 118.700 0.026 0.000 2.721 22 N HA -0.244 4.497 4.740 0.000 0.000 0.249 22 N C -0.499 175.035 175.510 0.039 0.000 1.072 22 N CA 0.801 53.870 53.050 0.031 0.000 0.710 22 N CB -0.989 37.517 38.487 0.032 0.000 0.993 22 N HN 0.522 nan 8.380 nan 0.000 0.547 23 R N 0.852 121.376 120.500 0.041 0.000 2.590 23 R HA 0.146 4.486 4.340 0.000 0.000 0.274 23 R C -0.048 176.294 176.300 0.070 0.000 1.061 23 R CA 0.569 56.706 56.100 0.061 0.000 1.081 23 R CB 0.581 30.911 30.300 0.050 0.000 0.984 23 R HN 0.227 nan 8.270 nan 0.000 0.448 24 Q N 1.025 120.882 119.800 0.094 0.000 2.416 24 Q HA 0.313 4.653 4.340 0.000 0.000 0.281 24 Q C -1.419 174.646 176.000 0.109 0.000 1.067 24 Q CA -0.820 55.033 55.803 0.083 0.000 0.809 24 Q CB 3.030 31.801 28.738 0.055 0.000 1.418 24 Q HN 0.580 nan 8.270 nan 0.000 0.411 25 T N 1.827 116.431 114.554 0.083 0.000 2.829 25 T HA 0.619 4.969 4.350 0.000 0.000 0.280 25 T C -0.479 174.188 174.700 -0.056 0.000 0.999 25 T CA -0.442 61.676 62.100 0.031 0.000 0.983 25 T CB 0.631 69.567 68.868 0.113 0.000 0.968 25 T HN 0.330 nan 8.240 nan 0.000 0.446 26 I N 2.151 122.628 120.570 -0.154 0.000 2.389 26 I HA 0.406 4.576 4.170 0.000 0.000 0.288 26 I C 0.137 176.134 176.117 -0.200 0.000 0.999 26 I CA -0.687 60.519 61.300 -0.155 0.000 1.129 26 I CB 1.851 39.738 38.000 -0.187 0.000 1.288 26 I HN 0.493 nan 8.210 nan 0.000 0.444 27 S N 7.390 123.005 115.700 -0.142 0.000 2.438 27 S HA 0.723 5.193 4.470 0.000 0.000 0.316 27 S C -0.984 173.540 174.600 -0.126 0.000 1.084 27 S CA -0.413 57.710 58.200 -0.129 0.000 1.107 27 S CB 0.448 63.602 63.200 -0.078 0.000 0.981 27 S HN 0.438 nan 8.310 nan 0.000 0.466 28 L N 4.583 125.720 121.223 -0.144 0.000 2.526 28 L HA 0.681 5.021 4.340 0.000 0.000 0.263 28 L C 0.519 177.323 176.870 -0.109 0.000 0.943 28 L CA 0.925 55.685 54.840 -0.133 0.000 0.859 28 L CB 1.340 43.279 42.059 -0.200 0.000 1.313 28 L HN 0.841 nan 8.230 nan 0.000 0.406 29 G N 2.935 111.689 108.800 -0.078 0.000 2.283 29 G HA2 0.052 4.013 3.960 0.000 0.000 0.280 29 G HA3 0.052 4.013 3.960 0.000 0.000 0.280 29 G C 1.115 175.981 174.900 -0.057 0.000 1.029 29 G CA 1.058 46.121 45.100 -0.061 0.000 0.840 29 G HN 2.287 nan 8.290 nan 0.000 0.505 30 G N -2.978 105.788 108.800 -0.056 0.000 2.162 30 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 30 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 30 G C 0.597 175.464 174.900 -0.055 0.000 0.976 30 G CA 0.762 45.834 45.100 -0.047 0.000 0.655 30 G HN 1.529 nan 8.290 nan 0.000 0.533 31 C N -0.379 118.873 119.300 -0.080 0.000 2.505 31 C HA 0.835 5.295 4.460 0.000 0.000 0.358 31 C C 0.306 175.210 174.990 -0.144 0.000 1.226 31 C CA -0.748 58.212 59.018 -0.097 0.000 1.900 31 C CB 1.889 29.565 27.740 -0.107 0.000 2.306 31 C HN 0.513 nan 8.230 nan 0.000 0.512 32 E N 0.629 120.715 120.200 -0.190 0.000 2.234 32 E HA 0.632 4.982 4.350 0.000 0.000 0.266 32 E C -1.425 174.846 176.600 -0.547 0.000 0.877 32 E CA -0.193 55.993 56.400 -0.356 0.000 0.758 32 E CB 1.452 30.961 29.700 -0.319 0.000 1.170 32 E HN 0.482 nan 8.360 nan 0.000 0.415 33 I N 3.658 123.867 120.570 -0.602 0.000 2.436 33 I HA 0.311 4.481 4.170 0.000 0.000 0.289 33 I C -1.232 174.540 176.117 -0.576 0.000 1.010 33 I CA -0.870 60.129 61.300 -0.501 0.000 1.098 33 I CB 0.921 38.761 38.000 -0.267 0.000 1.266 33 I HN 0.448 nan 8.210 nan 0.000 0.434 34 Y N 3.697 123.990 120.300 -0.011 0.000 2.331 34 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 34 Y C 0.731 176.634 175.900 0.006 0.000 0.992 34 Y CA -0.933 57.166 58.100 -0.002 0.000 1.121 34 Y CB 1.726 40.185 38.460 -0.001 0.000 1.184 34 Y HN 0.505 nan 8.280 nan 0.000 0.469 35 T N -0.347 114.285 114.554 0.129 0.000 2.932 35 T HA 0.968 5.318 4.350 0.000 0.000 0.289 35 T C 0.237 174.988 174.700 0.085 0.000 1.039 35 T CA -0.185 61.967 62.100 0.087 0.000 1.024 35 T CB 2.022 70.926 68.868 0.061 0.000 1.090 35 T HN 1.177 nan 8.240 nan 0.000 0.496 36 G N 0.805 109.645 108.800 0.066 0.000 2.332 36 G HA2 0.406 4.367 3.960 0.000 0.000 0.265 36 G HA3 0.406 4.367 3.960 0.000 0.000 0.265 36 G C -2.155 172.776 174.900 0.051 0.000 1.329 36 G CA -0.875 44.259 45.100 0.056 0.000 0.949 36 G HN 0.882 nan 8.290 nan 0.000 0.476 37 Q N -1.093 118.735 119.800 0.047 0.000 2.387 37 Q HA 0.793 5.133 4.340 0.000 0.000 0.273 37 Q C -1.001 175.023 176.000 0.040 0.000 1.089 37 Q CA -0.642 55.190 55.803 0.047 0.000 0.824 37 Q CB 2.586 31.356 28.738 0.054 0.000 1.367 37 Q HN 0.595 nan 8.270 nan 0.000 0.443 38 L N 2.957 124.204 121.223 0.039 0.000 2.318 38 L HA 0.468 4.808 4.340 0.000 0.000 0.277 38 L C -0.850 176.043 176.870 0.039 0.000 1.008 38 L CA 0.184 55.043 54.840 0.032 0.000 0.846 38 L CB 0.329 42.404 42.059 0.028 0.000 1.220 38 L HN 0.656 nan 8.230 nan 0.000 0.423 39 N N 4.189 122.910 118.700 0.035 0.000 2.740 39 N HA -0.226 4.514 4.740 0.000 0.000 0.248 39 N C 1.014 176.559 175.510 0.057 0.000 1.062 39 N CA 1.104 54.176 53.050 0.036 0.000 0.704 39 N CB -1.100 37.407 38.487 0.033 0.000 0.968 39 N HN 1.121 nan 8.380 nan 0.000 0.547 40 G N -2.216 106.623 108.800 0.064 0.000 2.253 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.251 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.251 40 G C 0.234 175.202 174.900 0.113 0.000 0.998 40 G CA 0.703 45.860 45.100 0.096 0.000 0.621 40 G HN 0.497 nan 8.290 nan 0.000 0.524 41 T N 1.314 115.922 114.554 0.089 0.000 2.806 41 T HA 0.507 4.857 4.350 0.000 0.000 0.290 41 T C 0.092 174.817 174.700 0.041 0.000 0.966 41 T CA -0.076 62.057 62.100 0.054 0.000 1.060 41 T CB 1.902 70.779 68.868 0.016 0.000 0.927 41 T HN 0.393 nan 8.240 nan 0.000 0.485 42 E N 2.854 123.077 120.200 0.037 0.000 2.351 42 E HA 0.297 4.647 4.350 0.000 0.000 0.266 42 E C -0.280 176.336 176.600 0.027 0.000 1.031 42 E CA -0.261 56.161 56.400 0.037 0.000 0.911 42 E CB 0.124 29.845 29.700 0.036 0.000 0.986 42 E HN 0.488 nan 8.360 nan 0.000 0.446 43 V N 1.047 120.982 119.914 0.035 0.000 3.102 43 V HA 0.974 5.094 4.120 0.000 0.000 0.312 43 V C -0.781 175.341 176.094 0.046 0.000 1.135 43 V CA -0.698 61.624 62.300 0.036 0.000 1.022 43 V CB 1.940 33.786 31.823 0.039 0.000 1.056 43 V HN 0.709 nan 8.190 nan 0.000 0.436 44 A N 3.088 125.934 122.820 0.043 0.000 2.457 44 A HA 0.765 5.085 4.320 0.000 0.000 0.283 44 A C -1.236 176.378 177.584 0.051 0.000 1.166 44 A CA -0.372 51.692 52.037 0.045 0.000 0.740 44 A CB 1.089 20.105 19.000 0.026 0.000 1.181 44 A HN 1.477 nan 8.150 nan 0.000 0.446 45 L N 3.366 124.646 121.223 0.094 0.000 2.265 45 L HA 0.754 5.094 4.340 0.000 0.000 0.289 45 L C -0.829 176.109 176.870 0.113 0.000 1.033 45 L CA -0.489 54.432 54.840 0.134 0.000 0.814 45 L CB 1.121 43.312 42.059 0.219 0.000 1.203 45 L HN 0.680 nan 8.230 nan 0.000 0.423 46 L N 5.047 126.301 121.223 0.051 0.000 2.329 46 L HA 0.535 4.875 4.340 0.000 0.000 0.279 46 L C -0.603 176.289 176.870 0.038 0.000 1.014 46 L CA -0.442 54.388 54.840 -0.018 0.000 0.814 46 L CB 1.120 43.148 42.059 -0.052 0.000 1.257 46 L HN 0.648 nan 8.230 nan 0.000 0.424 47 K N 2.632 123.047 120.400 0.026 0.000 2.292 47 K HA 0.240 4.560 4.320 0.000 0.000 0.270 47 K C 0.533 177.139 176.600 0.010 0.000 1.062 47 K CA 0.175 56.503 56.287 0.068 0.000 0.916 47 K CB 1.201 33.778 32.500 0.128 0.000 1.166 47 K HN 0.879 nan 8.250 nan 0.000 0.458 48 S N 2.540 118.247 115.700 0.011 0.000 2.458 48 S HA 0.188 4.659 4.470 0.000 0.000 0.223 48 S C 0.870 175.468 174.600 -0.003 0.000 1.019 48 S CA 0.341 58.536 58.200 -0.009 0.000 0.937 48 S CB -0.228 62.964 63.200 -0.013 0.000 0.788 48 S HN 0.939 nan 8.310 nan 0.000 0.511 49 G N 0.638 109.447 108.800 0.016 0.000 2.663 49 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 49 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 49 G C -0.807 174.106 174.900 0.022 0.000 1.288 49 G CA -0.579 44.531 45.100 0.017 0.000 0.836 49 G HN 0.470 nan 8.290 nan 0.000 0.584 50 I N 1.662 122.247 120.570 0.024 0.000 2.472 50 I HA 0.588 4.758 4.170 0.000 0.000 0.290 50 I C 1.102 177.229 176.117 0.017 0.000 1.016 50 I CA 0.889 62.207 61.300 0.029 0.000 1.348 50 I CB 1.116 39.137 38.000 0.034 0.000 1.417 50 I HN 2.065 nan 8.210 nan 0.000 0.521 51 G N 4.855 113.668 108.800 0.021 0.000 2.555 51 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 51 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 51 G C 0.085 174.985 174.900 -0.000 0.000 1.275 51 G CA -0.597 44.510 45.100 0.011 0.000 0.871 51 G HN 0.652 nan 8.290 nan 0.000 0.603 52 K N -0.250 120.146 120.400 -0.006 0.000 2.057 52 K HA -0.008 4.312 4.320 0.000 0.000 0.207 52 K C 2.531 179.108 176.600 -0.039 0.000 1.049 52 K CA 1.721 58.003 56.287 -0.009 0.000 0.931 52 K CB -0.219 32.273 32.500 -0.014 0.000 0.714 52 K HN 0.311 nan 8.250 nan 0.000 0.440 53 V N 1.784 121.669 119.914 -0.049 0.000 2.358 53 V HA -0.215 3.905 4.120 0.000 0.000 0.246 53 V C 2.501 178.567 176.094 -0.046 0.000 1.047 53 V CA 1.945 64.211 62.300 -0.056 0.000 1.035 53 V CB -0.678 31.113 31.823 -0.053 0.000 0.658 53 V HN 0.361 nan 8.190 nan 0.000 0.452 54 A N 0.137 122.937 122.820 -0.034 0.000 1.877 54 A HA -0.142 4.178 4.320 0.000 0.000 0.216 54 A C 2.433 179.996 177.584 -0.035 0.000 1.186 54 A CA 2.188 54.208 52.037 -0.030 0.000 0.620 54 A CB -0.837 18.152 19.000 -0.017 0.000 0.822 54 A HN 0.563 nan 8.150 nan 0.000 0.443 55 A N -0.215 122.586 122.820 -0.033 0.000 1.902 55 A HA 0.155 4.475 4.320 0.000 0.000 0.217 55 A C 2.517 180.064 177.584 -0.062 0.000 1.181 55 A CA 2.187 54.200 52.037 -0.041 0.000 0.623 55 A CB -1.034 17.945 19.000 -0.035 0.000 0.818 55 A HN 1.048 nan 8.150 nan 0.000 0.443 56 A N -0.226 122.551 122.820 -0.070 0.000 1.858 56 A HA -0.071 4.249 4.320 0.000 0.000 0.216 56 A C 2.233 179.775 177.584 -0.070 0.000 1.190 56 A CA 1.497 53.481 52.037 -0.089 0.000 0.617 56 A CB -0.754 18.176 19.000 -0.116 0.000 0.827 56 A HN 0.649 nan 8.150 nan 0.000 0.443 57 L N -0.494 120.693 121.223 -0.060 0.000 2.013 57 L HA -0.167 4.173 4.340 0.000 0.000 0.212 57 L C 2.465 179.300 176.870 -0.059 0.000 1.073 57 L CA 1.983 56.793 54.840 -0.051 0.000 0.753 57 L CB -0.716 41.316 42.059 -0.046 0.000 0.890 57 L HN 0.422 nan 8.230 nan 0.000 0.432 58 G N -1.084 107.679 108.800 -0.062 0.000 2.421 58 G HA2 -0.274 3.687 3.960 0.000 0.000 0.216 58 G HA3 -0.274 3.687 3.960 0.000 0.000 0.216 58 G C 1.634 176.484 174.900 -0.083 0.000 1.171 58 G CA 0.733 45.790 45.100 -0.071 0.000 0.775 58 G HN 0.598 nan 8.290 nan 0.000 0.543 59 A N 0.221 122.990 122.820 -0.085 0.000 1.940 59 A HA -0.032 4.288 4.320 0.000 0.000 0.219 59 A C 2.524 180.015 177.584 -0.154 0.000 1.176 59 A CA 2.497 54.470 52.037 -0.107 0.000 0.631 59 A CB -0.932 18.007 19.000 -0.103 0.000 0.814 59 A HN 0.310 nan 8.150 nan 0.000 0.446 60 T N 0.401 114.882 114.554 -0.120 0.000 2.737 60 T HA -0.070 4.280 4.350 0.000 0.000 0.265 60 T C 1.828 176.437 174.700 -0.151 0.000 1.038 60 T CA 1.380 63.398 62.100 -0.138 0.000 1.144 60 T CB -0.364 68.502 68.868 -0.003 0.000 0.866 60 T HN 0.366 nan 8.240 nan 0.000 0.434 61 L N 0.317 121.483 121.223 -0.094 0.000 2.012 61 L HA -0.091 4.249 4.340 0.000 0.000 0.210 61 L C 2.491 179.321 176.870 -0.066 0.000 1.073 61 L CA 0.942 55.739 54.840 -0.072 0.000 0.748 61 L CB -0.569 41.435 42.059 -0.093 0.000 0.891 61 L HN 0.234 nan 8.230 nan 0.000 0.431 62 L N -0.167 120.997 121.223 -0.098 0.000 2.017 62 L HA -0.224 4.116 4.340 0.000 0.000 0.208 62 L C 2.350 179.156 176.870 -0.107 0.000 1.073 62 L CA 1.750 56.543 54.840 -0.080 0.000 0.745 62 L CB -0.438 41.571 42.059 -0.083 0.000 0.894 62 L HN 0.089 nan 8.230 nan 0.000 0.432 63 L N -0.829 120.258 121.223 -0.227 0.000 1.994 63 L HA -0.217 4.123 4.340 0.000 0.000 0.208 63 L C 2.603 179.310 176.870 -0.272 0.000 1.071 63 L CA 1.727 56.366 54.840 -0.335 0.000 0.745 63 L CB -0.699 40.923 42.059 -0.729 0.000 0.892 63 L HN 0.330 nan 8.230 nan 0.000 0.431 64 E N -0.387 119.648 120.200 -0.275 0.000 2.077 64 E HA -0.281 4.069 4.350 0.000 0.000 0.193 64 E C 2.092 178.673 176.600 -0.030 0.000 0.989 64 E CA 1.684 58.020 56.400 -0.106 0.000 0.800 64 E CB -0.060 29.621 29.700 -0.032 0.000 0.746 64 E HN 0.465 nan 8.360 nan 0.000 0.452 65 H N -2.010 117.005 119.070 -0.091 0.000 2.384 65 H HA 0.109 4.665 4.556 0.000 0.000 0.300 65 H C 1.245 176.540 175.328 -0.055 0.000 1.057 65 H CA 1.790 57.801 56.048 -0.062 0.000 1.370 65 H CB 0.103 29.827 29.762 -0.064 0.000 1.417 65 H HN 0.269 nan 8.280 nan 0.000 0.527 66 C N 0.403 119.734 119.300 0.052 0.000 3.070 66 C HA 0.265 4.725 4.460 0.000 0.000 0.280 66 C C 0.525 175.501 174.990 -0.024 0.000 1.264 66 C CA -0.400 58.627 59.018 0.016 0.000 1.690 66 C CB -0.501 27.276 27.740 0.062 0.000 2.049 66 C HN 0.545 nan 8.230 nan 0.000 0.636 67 K N 0.859 121.230 120.400 -0.047 0.000 3.540 67 K HA -0.176 4.144 4.320 0.000 0.000 0.274 67 K C -2.299 174.284 176.600 -0.028 0.000 0.890 67 K CA 0.128 56.387 56.287 -0.047 0.000 0.701 67 K CB -0.742 31.737 32.500 -0.035 0.000 1.523 67 K HN 0.493 nan 8.250 nan 0.000 0.450 68 P HA -0.016 nan 4.420 nan 0.000 0.272 68 P C 0.002 177.298 177.300 -0.005 0.000 1.223 68 P CA -0.060 63.033 63.100 -0.012 0.000 0.784 68 P CB 0.703 32.398 31.700 -0.009 0.000 0.923 69 D N -0.183 120.216 120.400 -0.001 0.000 2.178 69 D HA -0.015 4.625 4.640 0.000 0.000 0.202 69 D C 0.939 177.247 176.300 0.013 0.000 0.974 69 D CA 1.413 55.415 54.000 0.004 0.000 0.841 69 D CB 0.296 41.093 40.800 -0.005 0.000 0.953 69 D HN 0.316 nan 8.370 nan 0.000 0.478 70 V N -2.437 117.486 119.914 0.015 0.000 3.206 70 V HA 0.511 4.631 4.120 0.000 0.000 0.305 70 V C -1.237 174.883 176.094 0.043 0.000 1.257 70 V CA -1.134 61.185 62.300 0.032 0.000 1.057 70 V CB 2.979 34.811 31.823 0.015 0.000 1.075 70 V HN -0.227 nan 8.190 nan 0.000 0.443 71 I N 2.162 122.780 120.570 0.081 0.000 2.498 71 I HA 0.578 4.748 4.170 0.000 0.000 0.290 71 I C -0.725 175.458 176.117 0.111 0.000 1.032 71 I CA -0.628 60.724 61.300 0.087 0.000 1.073 71 I CB 1.792 39.850 38.000 0.096 0.000 1.251 71 I HN 0.633 nan 8.210 nan 0.000 0.426 72 I N 5.500 126.116 120.570 0.077 0.000 2.389 72 I HA 0.289 4.460 4.170 0.000 0.000 0.288 72 I C 0.176 176.338 176.117 0.074 0.000 0.999 72 I CA -0.413 60.934 61.300 0.079 0.000 1.129 72 I CB 1.695 39.725 38.000 0.050 0.000 1.288 72 I HN 0.542 nan 8.210 nan 0.000 0.444 73 N N 4.699 123.454 118.700 0.091 0.000 2.426 73 N HA 0.273 5.013 4.740 0.000 0.000 0.257 73 N C -0.759 174.789 175.510 0.064 0.000 1.002 73 N CA -0.018 53.072 53.050 0.066 0.000 0.942 73 N CB 1.287 39.809 38.487 0.059 0.000 1.112 73 N HN 0.550 nan 8.380 nan 0.000 0.499 74 T N 1.870 116.458 114.554 0.056 0.000 2.938 74 T HA 0.821 5.171 4.350 0.000 0.000 0.285 74 T C 0.137 174.875 174.700 0.063 0.000 1.028 74 T CA 0.491 62.624 62.100 0.055 0.000 1.005 74 T CB 1.281 70.177 68.868 0.047 0.000 1.157 74 T HN 0.843 nan 8.240 nan 0.000 0.550 75 G N 1.267 110.106 108.800 0.065 0.000 2.293 75 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 75 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 75 G C -0.423 174.537 174.900 0.099 0.000 1.299 75 G CA 0.006 45.156 45.100 0.084 0.000 1.018 75 G HN 1.423 nan 8.290 nan 0.000 0.478 76 S N -0.614 115.175 115.700 0.148 0.000 2.745 76 S HA 1.029 5.499 4.470 0.000 0.000 0.292 76 S C 0.169 174.886 174.600 0.195 0.000 1.133 76 S CA 0.701 59.014 58.200 0.188 0.000 0.998 76 S CB 1.813 65.189 63.200 0.294 0.000 1.087 76 S HN 2.613 nan 8.310 nan 0.000 0.551 77 A N -0.266 122.670 122.820 0.193 0.000 2.597 77 A HA 0.729 5.049 4.320 0.000 0.000 0.292 77 A C -0.269 177.392 177.584 0.128 0.000 1.057 77 A CA -0.508 51.614 52.037 0.142 0.000 0.674 77 A CB 0.503 19.556 19.000 0.089 0.000 1.278 77 A HN 1.515 nan 8.150 nan 0.000 0.416 78 G N 0.283 109.120 108.800 0.063 0.000 2.320 78 G HA2 0.560 4.520 3.960 0.000 0.000 0.300 78 G HA3 0.560 4.520 3.960 0.000 0.000 0.300 78 G C 0.401 175.312 174.900 0.018 0.000 1.126 78 G CA 0.340 45.456 45.100 0.027 0.000 0.896 78 G HN 1.361 nan 8.290 nan 0.000 0.436 79 G N 0.847 109.665 108.800 0.030 0.000 2.406 79 G HA2 0.415 4.375 3.960 0.000 0.000 0.251 79 G HA3 0.415 4.375 3.960 0.000 0.000 0.251 79 G C 0.634 175.538 174.900 0.007 0.000 1.271 79 G CA -0.461 44.651 45.100 0.019 0.000 0.859 79 G HN 0.567 nan 8.290 nan 0.000 0.540 80 L N 1.514 122.741 121.223 0.006 0.000 2.730 80 L HA 0.308 4.648 4.340 0.000 0.000 0.236 80 L C 1.828 178.703 176.870 0.010 0.000 1.061 80 L CA 0.022 54.865 54.840 0.004 0.000 0.898 80 L CB -0.081 41.979 42.059 0.002 0.000 1.270 80 L HN 0.571 nan 8.230 nan 0.000 0.500 81 A N 1.719 124.546 122.820 0.012 0.000 2.462 81 A HA 0.225 4.546 4.320 0.000 0.000 0.243 81 A C -1.263 176.326 177.584 0.008 0.000 1.076 81 A CA -0.831 51.213 52.037 0.012 0.000 0.773 81 A CB -0.280 18.727 19.000 0.012 0.000 1.010 81 A HN 0.061 nan 8.150 nan 0.000 0.493 82 P HA -0.168 nan 4.420 nan 0.000 0.216 82 P C 1.031 178.332 177.300 0.002 0.000 1.150 82 P CA 2.084 65.187 63.100 0.005 0.000 0.837 82 P CB -0.255 31.448 31.700 0.006 0.000 0.786 83 T N -3.310 111.244 114.554 0.001 0.000 3.219 83 T HA 0.254 4.604 4.350 0.000 0.000 0.249 83 T C 0.751 175.447 174.700 -0.007 0.000 1.099 83 T CA -0.280 61.819 62.100 -0.003 0.000 0.988 83 T CB -0.767 68.100 68.868 -0.002 0.000 0.999 83 T HN -0.041 nan 8.240 nan 0.000 0.550 84 L N 1.408 122.628 121.223 -0.005 0.000 2.326 84 L HA 0.526 4.867 4.340 0.000 0.000 0.278 84 L C 0.313 177.171 176.870 -0.020 0.000 1.092 84 L CA -0.601 54.233 54.840 -0.009 0.000 0.810 84 L CB 1.152 43.211 42.059 -0.001 0.000 1.153 84 L HN 0.085 nan 8.230 nan 0.000 0.439 85 K N 1.630 122.009 120.400 -0.036 0.000 2.400 85 K HA 0.486 4.806 4.320 0.000 0.000 0.246 85 K C -1.093 175.453 176.600 -0.091 0.000 0.995 85 K CA -1.047 55.202 56.287 -0.063 0.000 0.840 85 K CB 2.519 34.976 32.500 -0.071 0.000 1.293 85 K HN 0.136 nan 8.250 nan 0.000 0.445 86 V N 1.733 121.550 119.914 -0.161 0.000 2.617 86 V HA 0.044 4.164 4.120 0.000 0.000 0.304 86 V C 1.317 177.289 176.094 -0.203 0.000 1.040 86 V CA 2.224 64.388 62.300 -0.227 0.000 1.149 86 V CB 0.267 31.761 31.823 -0.548 0.000 0.914 86 V HN 1.157 nan 8.190 nan 0.000 0.487 87 G N 3.971 112.701 108.800 -0.117 0.000 2.279 87 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 87 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 87 G C 0.003 174.878 174.900 -0.041 0.000 1.015 87 G CA 0.021 45.075 45.100 -0.077 0.000 0.621 87 G HN 0.661 nan 8.290 nan 0.000 0.506 88 D N 1.242 121.618 120.400 -0.040 0.000 2.368 88 D HA 0.456 5.096 4.640 0.000 0.000 0.240 88 D C 1.027 177.325 176.300 -0.004 0.000 1.169 88 D CA 0.002 53.990 54.000 -0.021 0.000 0.906 88 D CB 0.665 41.452 40.800 -0.021 0.000 1.187 88 D HN 0.190 nan 8.370 nan 0.000 0.435 89 I N 1.113 121.684 120.570 0.001 0.000 2.440 89 I HA 0.192 4.362 4.170 0.000 0.000 0.294 89 I C 0.216 176.342 176.117 0.014 0.000 0.995 89 I CA -0.790 60.516 61.300 0.010 0.000 1.306 89 I CB 0.995 39.000 38.000 0.009 0.000 1.407 89 I HN 0.063 nan 8.210 nan 0.000 0.501 90 V N 4.563 124.490 119.914 0.023 0.000 2.540 90 V HA 0.720 4.840 4.120 0.000 0.000 0.302 90 V C -0.399 175.713 176.094 0.029 0.000 1.035 90 V CA -0.697 61.618 62.300 0.025 0.000 0.873 90 V CB 1.735 33.576 31.823 0.030 0.000 0.992 90 V HN 0.383 nan 8.190 nan 0.000 0.428 91 V N 3.919 123.848 119.914 0.025 0.000 2.487 91 V HA 0.595 4.715 4.120 0.000 0.000 0.298 91 V C 0.496 176.607 176.094 0.028 0.000 1.028 91 V CA -0.152 62.163 62.300 0.025 0.000 0.860 91 V CB 2.037 33.866 31.823 0.011 0.000 0.991 91 V HN 1.185 nan 8.190 nan 0.000 0.427 92 S N 1.684 117.411 115.700 0.045 0.000 2.545 92 S HA 0.305 4.775 4.470 0.000 0.000 0.275 92 S C 0.313 174.925 174.600 0.020 0.000 1.299 92 S CA -0.202 58.033 58.200 0.057 0.000 1.048 92 S CB 1.222 64.501 63.200 0.131 0.000 0.938 92 S HN 0.892 nan 8.310 nan 0.000 0.496 93 D N 0.092 120.506 120.400 0.022 0.000 2.433 93 D HA 0.238 4.878 4.640 0.000 0.000 0.211 93 D C 0.201 176.514 176.300 0.021 0.000 1.114 93 D CA -0.035 53.962 54.000 -0.005 0.000 0.837 93 D CB 0.115 40.914 40.800 -0.003 0.000 0.984 93 D HN 0.767 nan 8.370 nan 0.000 0.505 94 E N -0.918 119.327 120.200 0.075 0.000 2.389 94 E HA 0.569 4.919 4.350 0.000 0.000 0.281 94 E C -2.058 174.627 176.600 0.143 0.000 1.072 94 E CA -0.872 55.604 56.400 0.127 0.000 0.845 94 E CB 1.640 31.384 29.700 0.074 0.000 1.239 94 E HN 0.056 nan 8.360 nan 0.000 0.434 95 A N 2.998 125.922 122.820 0.173 0.000 2.422 95 A HA 0.861 5.181 4.320 0.000 0.000 0.302 95 A C -1.122 176.465 177.584 0.005 0.000 1.041 95 A CA -0.555 51.522 52.037 0.067 0.000 0.708 95 A CB 1.484 20.510 19.000 0.043 0.000 1.257 95 A HN 0.524 nan 8.150 nan 0.000 0.414 96 R N 0.507 120.924 120.500 -0.138 0.000 2.698 96 R HA 0.418 4.759 4.340 0.000 0.000 0.275 96 R C -1.702 174.429 176.300 -0.282 0.000 1.001 96 R CA -0.612 55.367 56.100 -0.202 0.000 0.896 96 R CB 1.907 32.096 30.300 -0.185 0.000 1.218 96 R HN 0.739 nan 8.270 nan 0.000 0.462 97 Y N 1.783 122.054 120.300 -0.049 0.000 2.402 97 Y HA 0.017 4.567 4.550 0.000 0.000 0.333 97 Y C 1.555 177.394 175.900 -0.102 0.000 1.076 97 Y CA 0.029 58.065 58.100 -0.107 0.000 1.299 97 Y CB 0.667 39.089 38.460 -0.064 0.000 1.197 97 Y HN 0.762 nan 8.280 nan 0.000 0.517 98 H N -1.214 117.914 119.070 0.098 0.000 2.563 98 H HA 0.039 4.595 4.556 0.000 0.000 0.264 98 H C 0.350 175.922 175.328 0.406 0.000 0.957 98 H CA 0.644 56.846 56.048 0.257 0.000 1.173 98 H CB 0.098 29.938 29.762 0.130 0.000 1.420 98 H HN 0.598 nan 8.280 nan 0.000 0.551 99 D N 0.374 120.765 120.400 -0.015 0.000 2.462 99 D HA 0.264 4.904 4.640 0.000 0.000 0.221 99 D C 0.272 176.546 176.300 -0.043 0.000 1.173 99 D CA -0.235 53.795 54.000 0.051 0.000 0.831 99 D CB -0.204 40.550 40.800 -0.077 0.000 1.001 99 D HN 0.445 nan 8.370 nan 0.000 0.499 100 A N 0.420 123.177 122.820 -0.104 0.000 2.274 100 A HA 0.519 4.839 4.320 0.000 0.000 0.309 100 A C -0.808 176.583 177.584 -0.322 0.000 1.226 100 A CA -0.571 51.358 52.037 -0.180 0.000 0.853 100 A CB 0.822 19.750 19.000 -0.121 0.000 1.146 100 A HN 0.080 nan 8.150 nan 0.000 0.518 101 D N 2.536 122.817 120.400 -0.198 0.000 2.375 101 D HA 0.339 4.979 4.640 0.000 0.000 0.241 101 D C -0.840 175.452 176.300 -0.015 0.000 1.361 101 D CA -0.200 53.696 54.000 -0.173 0.000 0.995 101 D CB 1.352 42.138 40.800 -0.024 0.000 1.312 101 D HN 0.121 nan 8.370 nan 0.000 0.576 102 V N 3.513 123.447 119.914 0.034 0.000 2.915 102 V HA 0.051 4.171 4.120 0.000 0.000 0.364 102 V C 2.044 178.310 176.094 0.286 0.000 1.354 102 V CA 0.503 62.910 62.300 0.178 0.000 1.213 102 V CB 0.187 32.068 31.823 0.098 0.000 1.268 102 V HN 0.703 nan 8.190 nan 0.000 0.557 103 T N -1.428 113.230 114.554 0.174 0.000 2.929 103 T HA -0.158 4.192 4.350 0.000 0.000 0.271 103 T C 1.969 176.719 174.700 0.082 0.000 1.085 103 T CA 1.459 63.655 62.100 0.161 0.000 1.125 103 T CB -0.129 68.836 68.868 0.162 0.000 0.874 103 T HN 0.502 nan 8.240 nan 0.000 0.494 104 A N 0.783 123.598 122.820 -0.009 0.000 2.076 104 A HA 0.155 4.475 4.320 0.000 0.000 0.220 104 A C 1.500 178.892 177.584 -0.320 0.000 1.160 104 A CA 0.821 52.724 52.037 -0.224 0.000 0.653 104 A CB -0.867 17.889 19.000 -0.406 0.000 0.801 104 A HN 0.586 nan 8.150 nan 0.000 0.455 105 F N -1.197 118.824 119.950 0.118 0.000 2.639 105 F HA 0.413 4.940 4.527 0.000 0.000 0.302 105 F C 1.670 177.421 175.800 -0.082 0.000 1.097 105 F CA 0.281 58.332 58.000 0.085 0.000 1.294 105 F CB 0.261 39.403 39.000 0.237 0.000 1.027 105 F HN 0.309 nan 8.300 nan 0.000 0.550 106 G N -0.827 108.014 108.800 0.070 0.000 2.157 106 G HA2 -0.310 3.651 3.960 0.000 0.000 0.248 106 G HA3 -0.310 3.651 3.960 0.000 0.000 0.248 106 G C 0.048 174.859 174.900 -0.148 0.000 0.979 106 G CA -0.453 44.603 45.100 -0.073 0.000 0.650 106 G HN 0.305 nan 8.290 nan 0.000 0.529 107 Y N 0.614 120.970 120.300 0.093 0.000 2.298 107 Y HA 0.530 5.080 4.550 0.000 0.000 0.329 107 Y C 1.071 177.002 175.900 0.052 0.000 1.293 107 Y CA -0.232 57.904 58.100 0.060 0.000 1.388 107 Y CB 0.547 39.040 38.460 0.056 0.000 1.309 107 Y HN 0.241 nan 8.280 nan 0.000 0.544 108 E N 0.740 121.061 120.200 0.202 0.000 2.383 108 E HA -0.014 4.336 4.350 0.000 0.000 0.264 108 E C -1.215 175.480 176.600 0.157 0.000 1.050 108 E CA -0.483 56.005 56.400 0.145 0.000 0.896 108 E CB 0.434 30.200 29.700 0.110 0.000 0.982 108 E HN 0.599 nan 8.360 nan 0.000 0.424 109 Y N 2.766 123.113 120.300 0.080 0.000 2.717 109 Y HA 0.126 4.676 4.550 0.000 0.000 0.330 109 Y C 1.201 177.226 175.900 0.207 0.000 1.217 109 Y CA 1.945 60.102 58.100 0.096 0.000 1.506 109 Y CB 0.503 38.953 38.460 -0.016 0.000 1.268 109 Y HN 0.753 nan 8.280 nan 0.000 0.561 110 G N 3.499 112.028 108.800 -0.451 0.000 2.241 110 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 110 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 110 G C 0.216 175.169 174.900 0.088 0.000 0.998 110 G CA 0.231 45.334 45.100 0.004 0.000 0.621 110 G HN 0.793 nan 8.290 nan 0.000 0.519 111 Q N 0.529 120.356 119.800 0.044 0.000 2.293 111 Q HA 0.680 5.020 4.340 0.000 0.000 0.251 111 Q C -0.186 175.796 176.000 -0.031 0.000 0.930 111 Q CA -0.549 55.277 55.803 0.039 0.000 0.893 111 Q CB 0.603 29.379 28.738 0.062 0.000 1.215 111 Q HN 0.436 nan 8.270 nan 0.000 0.425 112 L N 5.376 126.574 121.223 -0.041 0.000 2.331 112 L HA 0.504 4.844 4.340 0.000 0.000 0.275 112 L C -2.160 174.538 176.870 -0.287 0.000 1.022 112 L CA -2.464 52.285 54.840 -0.153 0.000 0.812 112 L CB 1.718 43.756 42.059 -0.036 0.000 1.257 112 L HN 0.627 nan 8.230 nan 0.000 0.435 113 P HA 0.101 nan 4.420 nan 0.000 0.264 113 P C 0.620 177.815 177.300 -0.175 0.000 1.193 113 P CA 0.601 63.358 63.100 -0.572 0.000 0.763 113 P CB 0.724 32.022 31.700 -0.669 0.000 0.810 114 G N 1.085 109.855 108.800 -0.051 0.000 2.175 114 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 114 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 114 G C 0.085 174.986 174.900 0.000 0.000 0.982 114 G CA -0.159 44.942 45.100 0.003 0.000 0.641 114 G HN 0.661 nan 8.290 nan 0.000 0.527 115 C N 1.774 121.038 119.300 -0.060 0.000 2.667 115 C HA 0.824 5.284 4.460 0.000 0.000 0.323 115 C C -1.797 173.041 174.990 -0.254 0.000 1.214 115 C CA -1.327 57.596 59.018 -0.159 0.000 1.721 115 C CB 2.070 29.707 27.740 -0.171 0.000 2.275 115 C HN 0.369 nan 8.230 nan 0.000 0.491 116 P HA 0.202 nan 4.420 nan 0.000 0.274 116 P C 0.146 177.159 177.300 -0.478 0.000 1.237 116 P CA 0.137 62.983 63.100 -0.422 0.000 0.793 116 P CB 0.686 32.072 31.700 -0.523 0.000 0.977 117 A N 1.898 124.564 122.820 -0.257 0.000 1.978 117 A HA 0.111 4.431 4.320 0.000 0.000 0.220 117 A C 1.217 178.651 177.584 -0.249 0.000 1.170 117 A CA 1.810 53.750 52.037 -0.160 0.000 0.636 117 A CB -1.091 17.889 19.000 -0.034 0.000 0.810 117 A HN 0.727 nan 8.150 nan 0.000 0.448 118 G N -2.599 105.967 108.800 -0.390 0.000 2.660 118 G HA2 0.539 4.499 3.960 0.000 0.000 0.294 118 G HA3 0.539 4.499 3.960 0.000 0.000 0.294 118 G C -1.191 173.358 174.900 -0.586 0.000 1.369 118 G CA -0.768 44.109 45.100 -0.371 0.000 0.912 118 G HN 0.053 nan 8.290 nan 0.000 0.479 119 F N 0.910 120.816 119.950 -0.075 0.000 2.402 119 F HA 0.442 4.969 4.527 0.000 0.000 0.355 119 F C 0.735 176.663 175.800 0.212 0.000 1.123 119 F CA -0.752 57.261 58.000 0.021 0.000 1.021 119 F CB 2.115 41.091 39.000 -0.039 0.000 1.160 119 F HN 0.019 nan 8.300 nan 0.000 0.451 120 K N 2.592 123.173 120.400 0.301 0.000 2.322 120 K HA 0.590 4.910 4.320 0.000 0.000 0.283 120 K C 0.170 176.770 176.600 0.000 0.000 1.042 120 K CA -0.488 55.897 56.287 0.163 0.000 0.958 120 K CB 1.027 33.570 32.500 0.073 0.000 0.984 120 K HN 0.712 nan 8.250 nan 0.000 0.473 121 A N 2.436 125.095 122.820 -0.268 0.000 2.313 121 A HA 0.050 4.370 4.320 0.000 0.000 0.261 121 A C -0.356 176.950 177.584 -0.463 0.000 1.090 121 A CA -0.421 51.085 52.037 -0.884 0.000 0.807 121 A CB 0.303 18.966 19.000 -0.561 0.000 1.055 121 A HN 0.815 nan 8.150 nan 0.000 0.492 122 D N -0.191 119.928 120.400 -0.469 0.000 2.383 122 D HA 0.163 4.803 4.640 0.000 0.000 0.252 122 D C 0.425 176.637 176.300 -0.146 0.000 1.166 122 D CA -0.081 53.784 54.000 -0.224 0.000 0.879 122 D CB 0.600 41.293 40.800 -0.178 0.000 1.164 122 D HN 0.409 nan 8.370 nan 0.000 0.462 123 D N 3.252 123.596 120.400 -0.093 0.000 2.123 123 D HA -0.171 4.469 4.640 0.000 0.000 0.196 123 D C 1.490 177.756 176.300 -0.055 0.000 0.992 123 D CA 1.211 55.172 54.000 -0.064 0.000 0.833 123 D CB 0.211 40.986 40.800 -0.042 0.000 0.954 123 D HN 0.528 nan 8.370 nan 0.000 0.455 124 K N -0.041 120.327 120.400 -0.053 0.000 2.025 124 K HA -0.082 4.238 4.320 0.000 0.000 0.207 124 K C 2.137 178.708 176.600 -0.049 0.000 1.049 124 K CA 0.417 56.677 56.287 -0.044 0.000 0.933 124 K CB -0.096 32.380 32.500 -0.039 0.000 0.714 124 K HN 0.016 nan 8.250 nan 0.000 0.438 125 L N 1.371 122.556 121.223 -0.062 0.000 2.046 125 L HA -0.156 4.184 4.340 0.000 0.000 0.208 125 L C 2.155 178.992 176.870 -0.055 0.000 1.077 125 L CA 1.521 56.325 54.840 -0.060 0.000 0.747 125 L CB -0.474 41.538 42.059 -0.078 0.000 0.896 125 L HN 0.173 nan 8.230 nan 0.000 0.432 126 I N -1.038 119.491 120.570 -0.069 0.000 2.179 126 I HA -0.326 3.844 4.170 0.000 0.000 0.242 126 I C 2.573 178.669 176.117 -0.035 0.000 1.088 126 I CA 1.248 62.516 61.300 -0.053 0.000 1.357 126 I CB -0.516 37.447 38.000 -0.061 0.000 1.051 126 I HN 0.234 nan 8.210 nan 0.000 0.409 127 A N 0.739 123.539 122.820 -0.034 0.000 1.908 127 A HA -0.196 4.124 4.320 0.000 0.000 0.218 127 A C 2.538 180.109 177.584 -0.021 0.000 1.181 127 A CA 1.974 53.996 52.037 -0.024 0.000 0.627 127 A CB -0.884 18.102 19.000 -0.024 0.000 0.818 127 A HN 0.449 nan 8.150 nan 0.000 0.445 128 A N -0.133 122.672 122.820 -0.025 0.000 1.902 128 A HA 0.137 4.457 4.320 0.000 0.000 0.217 128 A C 2.532 180.106 177.584 -0.015 0.000 1.181 128 A CA 2.217 54.241 52.037 -0.021 0.000 0.623 128 A CB -1.100 17.884 19.000 -0.026 0.000 0.818 128 A HN 1.110 nan 8.150 nan 0.000 0.443 129 A N -0.195 122.615 122.820 -0.016 0.000 1.883 129 A HA -0.192 4.128 4.320 0.000 0.000 0.217 129 A C 1.929 179.509 177.584 -0.007 0.000 1.186 129 A CA 1.746 53.777 52.037 -0.009 0.000 0.624 129 A CB -0.493 18.502 19.000 -0.009 0.000 0.822 129 A HN 0.528 nan 8.150 nan 0.000 0.444 130 E N -0.062 120.133 120.200 -0.009 0.000 2.110 130 E HA -0.140 4.210 4.350 0.000 0.000 0.193 130 E C 2.344 178.941 176.600 -0.006 0.000 0.988 130 E CA 1.132 57.528 56.400 -0.007 0.000 0.804 130 E CB -0.558 29.137 29.700 -0.008 0.000 0.745 130 E HN 0.604 nan 8.360 nan 0.000 0.458 131 A N 1.204 124.020 122.820 -0.007 0.000 1.877 131 A HA -0.200 4.120 4.320 0.000 0.000 0.216 131 A C 2.642 180.224 177.584 -0.003 0.000 1.186 131 A CA 1.528 53.561 52.037 -0.005 0.000 0.620 131 A CB -1.004 17.992 19.000 -0.007 0.000 0.822 131 A HN 0.346 nan 8.150 nan 0.000 0.443 132 C N -0.710 118.588 119.300 -0.003 0.000 2.429 132 C HA -0.088 4.372 4.460 0.000 0.000 0.277 132 C C 2.559 177.549 174.990 -0.001 0.000 1.262 132 C CA 0.921 59.939 59.018 -0.001 0.000 1.733 132 C CB -1.422 26.318 27.740 -0.000 0.000 2.010 132 C HN 0.626 nan 8.230 nan 0.000 0.483 133 I N 1.441 122.011 120.570 -0.001 0.000 2.208 133 I HA -0.258 3.912 4.170 0.000 0.000 0.245 133 I C 2.732 178.848 176.117 -0.002 0.000 1.097 133 I CA 1.740 63.039 61.300 -0.001 0.000 1.363 133 I CB -0.495 37.504 38.000 -0.001 0.000 1.051 133 I HN 0.306 nan 8.210 nan 0.000 0.413 134 A N 0.252 123.071 122.820 -0.002 0.000 1.898 134 A HA -0.219 4.101 4.320 0.000 0.000 0.216 134 A C 2.192 179.775 177.584 -0.002 0.000 1.181 134 A CA 1.655 53.691 52.037 -0.002 0.000 0.620 134 A CB -0.564 18.434 19.000 -0.002 0.000 0.819 134 A HN 0.432 nan 8.150 nan 0.000 0.442 135 E N -0.539 119.661 120.200 -0.001 0.000 2.204 135 E HA -0.037 4.313 4.350 0.000 0.000 0.194 135 E C 1.471 178.071 176.600 -0.000 0.000 0.989 135 E CA 0.724 57.124 56.400 -0.000 0.000 0.824 135 E CB -0.122 29.578 29.700 0.001 0.000 0.756 135 E HN 0.601 nan 8.360 nan 0.000 0.477 136 L N 0.162 121.385 121.223 -0.001 0.000 2.585 136 L HA 0.103 4.443 4.340 0.000 0.000 0.226 136 L C 0.361 177.230 176.870 -0.003 0.000 1.113 136 L CA -0.239 54.600 54.840 -0.001 0.000 0.876 136 L CB -0.032 42.026 42.059 -0.001 0.000 1.072 136 L HN 0.132 nan 8.230 nan 0.000 0.468 137 N N 1.026 119.725 118.700 -0.003 0.000 2.727 137 N HA -0.204 4.536 4.740 0.000 0.000 0.251 137 N C -0.809 174.698 175.510 -0.005 0.000 1.040 137 N CA 0.485 53.532 53.050 -0.004 0.000 0.712 137 N CB -1.197 37.288 38.487 -0.004 0.000 0.912 137 N HN 0.253 nan 8.380 nan 0.000 0.545 138 L N -0.284 120.936 121.223 -0.005 0.000 2.352 138 L HA 0.457 4.797 4.340 0.000 0.000 0.269 138 L C 0.843 177.708 176.870 -0.007 0.000 1.034 138 L CA -1.135 53.700 54.840 -0.007 0.000 0.806 138 L CB 1.127 43.182 42.059 -0.005 0.000 1.244 138 L HN 0.242 nan 8.230 nan 0.000 0.447 139 N N 1.033 119.727 118.700 -0.010 0.000 2.434 139 N HA 0.626 5.366 4.740 0.000 0.000 0.272 139 N C -1.131 174.375 175.510 -0.007 0.000 1.040 139 N CA -0.058 52.986 53.050 -0.009 0.000 0.956 139 N CB 1.309 39.788 38.487 -0.014 0.000 1.108 139 N HN 0.741 nan 8.380 nan 0.000 0.481 140 A N 2.062 124.880 122.820 -0.003 0.000 2.594 140 A HA 0.739 5.059 4.320 0.000 0.000 0.291 140 A C -1.559 176.026 177.584 0.002 0.000 1.105 140 A CA -0.594 51.444 52.037 0.000 0.000 0.694 140 A CB 1.270 20.271 19.000 0.002 0.000 1.291 140 A HN 0.399 nan 8.150 nan 0.000 0.410 141 V N 0.950 120.868 119.914 0.006 0.000 2.760 141 V HA 0.625 4.745 4.120 0.000 0.000 0.309 141 V C -0.158 175.943 176.094 0.010 0.000 1.077 141 V CA -0.742 61.562 62.300 0.007 0.000 0.910 141 V CB 1.864 33.692 31.823 0.009 0.000 1.008 141 V HN 0.935 nan 8.190 nan 0.000 0.424 142 R N 1.778 122.284 120.500 0.009 0.000 2.460 142 R HA 0.821 5.161 4.340 0.000 0.000 0.303 142 R C -0.011 176.297 176.300 0.014 0.000 0.968 142 R CA 0.452 56.558 56.100 0.010 0.000 0.889 142 R CB 1.843 32.145 30.300 0.004 0.000 1.123 142 R HN 1.117 nan 8.270 nan 0.000 0.455 143 G N 2.252 111.064 108.800 0.019 0.000 2.345 143 G HA2 0.071 4.031 3.960 0.000 0.000 0.285 143 G HA3 0.071 4.031 3.960 0.000 0.000 0.285 143 G C -1.933 172.987 174.900 0.032 0.000 1.297 143 G CA -0.878 44.237 45.100 0.025 0.000 0.875 143 G HN 0.543 nan 8.290 nan 0.000 0.506 144 L N 0.897 122.142 121.223 0.036 0.000 2.462 144 L HA 0.664 5.004 4.340 0.000 0.000 0.272 144 L C 0.015 176.893 176.870 0.014 0.000 1.166 144 L CA -0.038 54.821 54.840 0.032 0.000 0.880 144 L CB 0.018 42.103 42.059 0.044 0.000 1.142 144 L HN 0.395 nan 8.230 nan 0.000 0.473 145 I N 6.129 126.704 120.570 0.007 0.000 2.404 145 I HA 0.393 4.563 4.170 0.000 0.000 0.293 145 I C -0.521 175.562 176.117 -0.057 0.000 0.992 145 I CA -0.998 60.300 61.300 -0.005 0.000 1.149 145 I CB 1.901 39.917 38.000 0.027 0.000 1.315 145 I HN 0.511 nan 8.210 nan 0.000 0.446 146 V N 2.330 122.203 119.914 -0.069 0.000 2.581 146 V HA 0.728 4.848 4.120 0.000 0.000 0.303 146 V C -0.171 175.959 176.094 0.061 0.000 1.041 146 V CA -0.244 61.998 62.300 -0.096 0.000 0.907 146 V CB 1.612 33.301 31.823 -0.224 0.000 0.994 146 V HN 0.720 nan 8.190 nan 0.000 0.442 147 S N 2.160 117.876 115.700 0.026 0.000 2.566 147 S HA 1.007 5.477 4.470 0.000 0.000 0.298 147 S C 0.112 174.633 174.600 -0.131 0.000 1.083 147 S CA -0.149 58.077 58.200 0.044 0.000 0.978 147 S CB 1.780 64.987 63.200 0.012 0.000 1.073 147 S HN 1.597 nan 8.310 nan 0.000 0.491 148 G N -0.148 108.570 108.800 -0.138 0.000 2.649 148 G HA2 0.509 4.469 3.960 0.000 0.000 0.290 148 G HA3 0.509 4.469 3.960 0.000 0.000 0.290 148 G C -1.588 173.283 174.900 -0.049 0.000 1.426 148 G CA -0.606 44.300 45.100 -0.323 0.000 0.794 148 G HN 0.504 nan 8.290 nan 0.000 0.483 149 D N 0.459 120.835 120.400 -0.040 0.000 2.561 149 D HA 0.500 5.140 4.640 0.000 0.000 0.232 149 D C 0.533 176.864 176.300 0.051 0.000 1.198 149 D CA 0.415 54.419 54.000 0.008 0.000 0.826 149 D CB 0.662 41.452 40.800 -0.017 0.000 0.992 149 D HN 0.638 nan 8.370 nan 0.000 0.490 150 A N 0.291 123.168 122.820 0.095 0.000 2.393 150 A HA 0.491 4.811 4.320 0.000 0.000 0.306 150 A C -1.068 176.591 177.584 0.125 0.000 1.050 150 A CA -0.774 51.334 52.037 0.119 0.000 0.724 150 A CB 0.988 20.064 19.000 0.128 0.000 1.248 150 A HN 0.127 nan 8.150 nan 0.000 0.424 151 F N 4.818 124.765 119.950 -0.005 0.000 2.434 151 F HA 0.389 4.916 4.527 0.000 0.000 0.358 151 F C 0.095 175.882 175.800 -0.022 0.000 1.136 151 F CA -0.837 57.136 58.000 -0.045 0.000 1.157 151 F CB 0.275 39.211 39.000 -0.106 0.000 1.167 151 F HN 0.392 nan 8.300 nan 0.000 0.539 152 I N 6.184 126.417 120.570 -0.563 0.000 2.581 152 I HA -0.070 4.100 4.170 0.000 0.000 0.285 152 I C 0.506 176.346 176.117 -0.461 0.000 1.129 152 I CA 0.516 61.580 61.300 -0.393 0.000 1.397 152 I CB -0.054 37.755 38.000 -0.319 0.000 1.399 152 I HN 0.723 nan 8.210 nan 0.000 0.537 153 N N 4.979 123.581 118.700 -0.163 0.000 2.599 153 N HA 0.292 5.032 4.740 0.000 0.000 0.309 153 N C 0.522 176.034 175.510 0.003 0.000 1.743 153 N CA 0.266 53.303 53.050 -0.020 0.000 0.918 153 N CB 0.521 39.070 38.487 0.104 0.000 1.339 153 N HN 0.943 nan 8.380 nan 0.000 0.493 154 G N 0.799 109.583 108.800 -0.026 0.000 2.642 154 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 154 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 154 G C -0.016 174.879 174.900 -0.009 0.000 1.338 154 G CA -0.086 45.011 45.100 -0.006 0.000 0.883 154 G HN 0.889 nan 8.290 nan 0.000 0.570 155 S N -3.235 112.465 115.700 -0.000 0.000 3.245 155 S HA -0.244 4.226 4.470 0.000 0.000 0.631 155 S C 1.795 176.390 174.600 -0.008 0.000 2.821 155 S CA 2.502 60.701 58.200 -0.002 0.000 3.266 155 S CB -1.336 61.864 63.200 0.001 0.000 0.314 155 S HN 2.513 nan 8.310 nan 0.000 1.621 156 V N 2.393 122.303 119.914 -0.006 0.000 2.490 156 V HA 0.100 4.220 4.120 0.000 0.000 0.250 156 V C 2.517 178.609 176.094 -0.004 0.000 1.061 156 V CA 3.212 65.508 62.300 -0.007 0.000 1.064 156 V CB -1.382 30.438 31.823 -0.005 0.000 0.670 156 V HN 1.184 nan 8.190 nan 0.000 0.461 157 G N 0.043 108.841 108.800 -0.004 0.000 2.446 157 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 157 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 157 G C 1.509 176.382 174.900 -0.045 0.000 1.168 157 G CA 1.321 46.416 45.100 -0.009 0.000 0.771 157 G HN 0.534 nan 8.290 nan 0.000 0.551 158 L N 1.265 122.457 121.223 -0.051 0.000 2.072 158 L HA 0.298 4.638 4.340 0.000 0.000 0.205 158 L C 3.011 179.864 176.870 -0.030 0.000 1.079 158 L CA 2.098 56.902 54.840 -0.060 0.000 0.752 158 L CB -0.874 41.156 42.059 -0.049 0.000 0.906 158 L HN 0.221 nan 8.230 nan 0.000 0.436 159 A N -0.318 122.494 122.820 -0.014 0.000 1.902 159 A HA -0.279 4.041 4.320 0.000 0.000 0.217 159 A C 2.459 180.055 177.584 0.019 0.000 1.181 159 A CA 2.037 54.074 52.037 -0.000 0.000 0.623 159 A CB -0.661 18.331 19.000 -0.013 0.000 0.818 159 A HN 0.532 nan 8.150 nan 0.000 0.443 160 K N -0.351 120.056 120.400 0.012 0.000 2.097 160 K HA -0.042 4.278 4.320 0.000 0.000 0.205 160 K C 1.729 178.371 176.600 0.071 0.000 1.050 160 K CA 1.404 57.712 56.287 0.035 0.000 0.938 160 K CB -0.288 32.235 32.500 0.038 0.000 0.718 160 K HN 0.518 nan 8.250 nan 0.000 0.442 161 I N 0.546 121.144 120.570 0.047 0.000 2.252 161 I HA -0.235 3.935 4.170 0.000 0.000 0.245 161 I C 2.375 178.565 176.117 0.121 0.000 1.102 161 I CA 1.079 62.431 61.300 0.088 0.000 1.385 161 I CB -0.164 37.775 38.000 -0.101 0.000 1.064 161 I HN 0.146 nan 8.210 nan 0.000 0.414 162 R N -0.436 120.103 120.500 0.065 0.000 2.115 162 R HA -0.210 4.130 4.340 0.000 0.000 0.230 162 R C 2.303 178.638 176.300 0.057 0.000 1.111 162 R CA 1.510 57.647 56.100 0.062 0.000 0.976 162 R CB -0.505 29.819 30.300 0.040 0.000 0.870 162 R HN 0.451 nan 8.270 nan 0.000 0.445 163 H N 0.844 119.889 119.070 -0.041 0.000 2.333 163 H HA 0.043 4.599 4.556 0.000 0.000 0.302 163 H C 1.697 176.927 175.328 -0.164 0.000 1.075 163 H CA 1.483 57.479 56.048 -0.087 0.000 1.348 163 H CB 0.070 29.773 29.762 -0.099 0.000 1.393 163 H HN 0.046 nan 8.280 nan 0.000 0.509 164 N N -0.377 118.164 118.700 -0.266 0.000 2.331 164 N HA -0.073 4.667 4.740 0.000 0.000 0.180 164 N C -0.593 174.423 175.510 -0.823 0.000 1.019 164 N CA 0.733 53.404 53.050 -0.631 0.000 0.881 164 N CB 0.320 38.389 38.487 -0.696 0.000 0.972 164 N HN 0.276 nan 8.380 nan 0.000 0.435 165 F N -0.483 119.433 119.950 -0.057 0.000 2.710 165 F HA 0.357 4.884 4.527 0.000 0.000 0.345 165 F C -1.845 173.940 175.800 -0.025 0.000 1.362 165 F CA -1.799 56.193 58.000 -0.012 0.000 1.175 165 F CB 1.933 40.962 39.000 0.048 0.000 1.561 165 F HN -0.169 nan 8.300 nan 0.000 0.593 166 P HA -0.226 nan 4.420 nan 0.000 0.219 166 P C 1.612 178.945 177.300 0.054 0.000 1.146 166 P CA 1.316 64.431 63.100 0.026 0.000 0.808 166 P CB 0.219 31.902 31.700 -0.028 0.000 0.779 167 Q N -0.500 119.349 119.800 0.081 0.000 2.424 167 Q HA 0.106 4.446 4.340 0.000 0.000 0.204 167 Q C 0.736 176.784 176.000 0.079 0.000 0.933 167 Q CA 0.333 56.179 55.803 0.072 0.000 0.929 167 Q CB -0.812 27.969 28.738 0.071 0.000 1.037 167 Q HN 0.046 nan 8.270 nan 0.000 0.511 168 A N 2.435 125.322 122.820 0.112 0.000 2.540 168 A HA 0.234 4.554 4.320 0.000 0.000 0.239 168 A C 1.243 178.852 177.584 0.041 0.000 1.061 168 A CA 0.128 52.206 52.037 0.069 0.000 0.758 168 A CB -0.229 18.808 19.000 0.063 0.000 0.991 168 A HN 0.592 nan 8.150 nan 0.000 0.502 169 I N -0.848 119.738 120.570 0.027 0.000 3.854 169 I HA 0.566 4.736 4.170 0.000 0.000 0.312 169 I C 0.628 176.755 176.117 0.015 0.000 1.273 169 I CA 0.656 61.969 61.300 0.021 0.000 1.298 169 I CB 0.077 38.089 38.000 0.021 0.000 1.071 169 I HN 0.622 nan 8.210 nan 0.000 0.428 170 A N 0.625 123.451 122.820 0.011 0.000 2.612 170 A HA 0.733 5.053 4.320 0.000 0.000 0.293 170 A C -1.494 176.089 177.584 -0.001 0.000 1.075 170 A CA -0.428 51.614 52.037 0.009 0.000 0.680 170 A CB 2.029 21.043 19.000 0.024 0.000 1.279 170 A HN 0.089 nan 8.150 nan 0.000 0.411 171 V N 1.048 120.958 119.914 -0.005 0.000 2.760 171 V HA 0.859 4.979 4.120 0.000 0.000 0.309 171 V C -0.921 175.184 176.094 0.017 0.000 1.077 171 V CA 0.031 62.331 62.300 -0.001 0.000 0.910 171 V CB 1.762 33.544 31.823 -0.067 0.000 1.008 171 V HN 1.474 nan 8.190 nan 0.000 0.424 172 E N 5.498 125.732 120.200 0.056 0.000 2.310 172 E HA 0.540 4.890 4.350 0.000 0.000 0.243 172 E C -0.571 176.075 176.600 0.078 0.000 1.027 172 E CA -0.626 55.811 56.400 0.063 0.000 0.887 172 E CB 1.113 30.857 29.700 0.074 0.000 1.828 172 E HN 0.425 nan 8.360 nan 0.000 0.456 173 M N -0.486 119.156 119.600 0.070 0.000 2.414 173 M HA 0.371 4.852 4.480 0.000 0.000 0.357 173 M C -0.193 176.132 176.300 0.041 0.000 1.059 173 M CA 0.237 55.572 55.300 0.060 0.000 0.959 173 M CB 0.687 33.327 32.600 0.066 0.000 1.522 173 M HN 0.465 nan 8.290 nan 0.000 0.551 174 E N 0.050 120.267 120.200 0.028 0.000 2.489 174 E HA 0.321 4.671 4.350 0.000 0.000 0.208 174 E C 1.831 178.407 176.600 -0.040 0.000 0.814 174 E CA 0.640 57.042 56.400 0.003 0.000 1.348 174 E CB -0.063 29.642 29.700 0.007 0.000 1.334 174 E HN 0.269 nan 8.360 nan 0.000 0.672 175 A N 0.869 123.664 122.820 -0.041 0.000 1.882 175 A HA -0.321 3.999 4.320 0.000 0.000 0.220 175 A C 2.256 179.708 177.584 -0.220 0.000 1.253 175 A CA 2.830 54.812 52.037 -0.092 0.000 0.664 175 A CB -1.443 17.536 19.000 -0.034 0.000 0.838 175 A HN 0.290 nan 8.150 nan 0.000 0.460 176 T N -0.024 114.387 114.554 -0.239 0.000 2.867 176 T HA 0.087 4.437 4.350 0.000 0.000 0.268 176 T C 2.108 176.527 174.700 -0.469 0.000 1.057 176 T CA 1.440 63.263 62.100 -0.463 0.000 1.136 176 T CB -0.420 68.014 68.868 -0.723 0.000 0.874 176 T HN 0.672 nan 8.240 nan 0.000 0.466 177 A N 1.224 123.951 122.820 -0.154 0.000 1.898 177 A HA 0.031 4.351 4.320 0.000 0.000 0.216 177 A C 2.255 179.718 177.584 -0.201 0.000 1.181 177 A CA 1.034 53.044 52.037 -0.046 0.000 0.620 177 A CB -0.661 18.346 19.000 0.012 0.000 0.819 177 A HN 0.513 nan 8.150 nan 0.000 0.442 178 I N -0.311 120.116 120.570 -0.239 0.000 2.202 178 I HA -0.235 3.935 4.170 0.000 0.000 0.242 178 I C 2.971 178.814 176.117 -0.456 0.000 1.091 178 I CA 0.977 62.117 61.300 -0.266 0.000 1.368 178 I CB -0.348 37.526 38.000 -0.210 0.000 1.058 178 I HN 0.341 nan 8.210 nan 0.000 0.410 179 A N 0.006 122.366 122.820 -0.767 0.000 1.902 179 A HA -0.309 4.011 4.320 0.000 0.000 0.217 179 A C 2.221 179.298 177.584 -0.846 0.000 1.181 179 A CA 2.059 53.351 52.037 -1.241 0.000 0.623 179 A CB -1.221 16.994 19.000 -1.307 0.000 0.818 179 A HN 0.571 nan 8.150 nan 0.000 0.443 180 H N -0.727 117.640 119.070 -1.170 0.000 2.319 180 H HA -0.118 4.439 4.556 0.000 0.000 0.299 180 H C 1.931 177.064 175.328 -0.324 0.000 1.092 180 H CA 1.641 57.000 56.048 -1.148 0.000 1.302 180 H CB 0.072 29.383 29.762 -0.753 0.000 1.373 180 H HN 0.212 nan 8.280 nan 0.000 0.497 181 V N -0.029 119.848 119.914 -0.061 0.000 2.343 181 V HA -0.315 3.805 4.120 0.000 0.000 0.247 181 V C 2.810 179.047 176.094 0.238 0.000 1.051 181 V CA 1.591 63.949 62.300 0.096 0.000 1.036 181 V CB -0.596 31.235 31.823 0.013 0.000 0.654 181 V HN 0.686 nan 8.190 nan 0.000 0.451 182 C N -0.457 118.893 119.300 0.084 0.000 2.425 182 C HA -0.168 4.293 4.460 0.000 0.000 0.277 182 C C 2.741 177.890 174.990 0.264 0.000 1.280 182 C CA 1.391 60.509 59.018 0.167 0.000 1.744 182 C CB -1.214 26.602 27.740 0.126 0.000 1.989 182 C HN 0.775 nan 8.230 nan 0.000 0.491 183 H N 1.624 120.790 119.070 0.161 0.000 2.321 183 H HA -0.093 4.464 4.556 0.000 0.000 0.300 183 H C 1.897 177.341 175.328 0.192 0.000 1.087 183 H CA 2.147 58.336 56.048 0.235 0.000 1.319 183 H CB -0.264 29.707 29.762 0.349 0.000 1.379 183 H HN 0.339 nan 8.280 nan 0.000 0.501 184 N N -0.469 118.376 118.700 0.242 0.000 2.289 184 N HA -0.111 4.629 4.740 0.000 0.000 0.184 184 N C 0.727 176.144 175.510 -0.156 0.000 1.016 184 N CA 1.020 54.096 53.050 0.042 0.000 0.872 184 N CB -0.176 38.344 38.487 0.055 0.000 0.973 184 N HN 0.379 nan 8.380 nan 0.000 0.433 185 F N -0.312 119.654 119.950 0.026 0.000 2.695 185 F HA 0.199 4.726 4.527 0.000 0.000 0.303 185 F C 0.641 176.440 175.800 -0.002 0.000 1.091 185 F CA -0.386 57.620 58.000 0.010 0.000 1.300 185 F CB -0.224 38.786 39.000 0.017 0.000 1.071 185 F HN -0.077 nan 8.300 nan 0.000 0.578 186 N N 0.816 119.584 118.700 0.113 0.000 2.738 186 N HA -0.184 4.556 4.740 0.000 0.000 0.249 186 N C -1.467 174.111 175.510 0.113 0.000 1.047 186 N CA 0.219 53.303 53.050 0.056 0.000 0.707 186 N CB -1.171 37.321 38.487 0.008 0.000 0.937 186 N HN -0.019 nan 8.380 nan 0.000 0.545 187 V N 1.286 121.299 119.914 0.164 0.000 2.417 187 V HA 0.515 4.635 4.120 0.000 0.000 0.291 187 V C -1.813 174.388 176.094 0.177 0.000 1.024 187 V CA -1.491 60.895 62.300 0.143 0.000 0.861 187 V CB 1.798 33.694 31.823 0.121 0.000 0.985 187 V HN 0.153 nan 8.190 nan 0.000 0.436 188 P HA 0.220 nan 4.420 nan 0.000 0.265 188 P C -0.961 176.428 177.300 0.148 0.000 1.193 188 P CA 0.285 63.436 63.100 0.085 0.000 0.765 188 P CB 0.195 31.905 31.700 0.017 0.000 0.823 189 F N 1.838 121.809 119.950 0.036 0.000 2.664 189 F HA 0.852 5.380 4.527 0.000 0.000 0.317 189 F C -1.736 174.078 175.800 0.023 0.000 1.108 189 F CA -1.391 56.623 58.000 0.024 0.000 0.957 189 F CB 1.214 40.228 39.000 0.024 0.000 1.365 189 F HN 0.223 nan 8.300 nan 0.000 0.475 190 V N 1.912 121.902 119.914 0.128 0.000 3.000 190 V HA 0.626 4.746 4.120 0.000 0.000 0.300 190 V C -1.865 174.355 176.094 0.211 0.000 1.251 190 V CA -0.663 61.652 62.300 0.026 0.000 0.972 190 V CB 2.296 34.085 31.823 -0.056 0.000 1.065 190 V HN 0.908 nan 8.190 nan 0.000 0.431 191 V N 6.245 126.278 119.914 0.199 0.000 2.427 191 V HA 0.605 4.725 4.120 0.000 0.000 0.286 191 V C -0.382 175.764 176.094 0.086 0.000 1.034 191 V CA -0.369 62.022 62.300 0.152 0.000 0.893 191 V CB 1.756 33.670 31.823 0.152 0.000 0.982 191 V HN 0.653 nan 8.190 nan 0.000 0.452 192 V N 6.401 126.356 119.914 0.069 0.000 2.443 192 V HA 0.471 4.591 4.120 0.000 0.000 0.272 192 V C 0.040 176.163 176.094 0.049 0.000 1.002 192 V CA -0.572 61.757 62.300 0.048 0.000 0.840 192 V CB 1.011 32.856 31.823 0.037 0.000 1.042 192 V HN 0.847 nan 8.190 nan 0.000 0.446 193 R N 1.955 122.486 120.500 0.051 0.000 2.875 193 R HA 0.947 5.287 4.340 0.000 0.000 0.251 193 R C -0.376 175.952 176.300 0.047 0.000 1.123 193 R CA -0.566 55.568 56.100 0.056 0.000 1.064 193 R CB 2.115 32.456 30.300 0.069 0.000 1.205 193 R HN 0.668 nan 8.270 nan 0.000 0.503 194 A N 1.196 124.048 122.820 0.053 0.000 2.386 194 A HA 0.482 4.802 4.320 0.000 0.000 0.311 194 A C -0.717 176.901 177.584 0.057 0.000 1.068 194 A CA -0.768 51.294 52.037 0.041 0.000 0.743 194 A CB 0.937 19.954 19.000 0.029 0.000 1.258 194 A HN 0.436 nan 8.150 nan 0.000 0.429 195 I N 2.720 123.314 120.570 0.040 0.000 2.587 195 I HA 0.070 4.240 4.170 0.000 0.000 0.284 195 I C 1.346 177.504 176.117 0.067 0.000 1.134 195 I CA 0.712 62.043 61.300 0.053 0.000 1.410 195 I CB 0.473 38.486 38.000 0.020 0.000 1.392 195 I HN 0.782 nan 8.210 nan 0.000 0.545 196 S N 3.398 119.187 115.700 0.149 0.000 2.540 196 S HA 0.255 4.725 4.470 0.000 0.000 0.222 196 S C -0.023 174.758 174.600 0.301 0.000 1.008 196 S CA -0.252 58.078 58.200 0.217 0.000 0.939 196 S CB 0.064 63.416 63.200 0.254 0.000 0.865 196 S HN 0.780 nan 8.310 nan 0.000 0.499 197 D N -0.883 119.659 120.400 0.237 0.000 2.808 197 D HA 0.278 4.918 4.640 0.000 0.000 0.294 197 D C -0.334 176.042 176.300 0.127 0.000 1.278 197 D CA -0.471 53.666 54.000 0.229 0.000 0.756 197 D CB 1.082 42.079 40.800 0.328 0.000 1.271 197 D HN 0.266 nan 8.370 nan 0.000 0.425 198 V N -2.690 117.282 119.914 0.096 0.000 3.043 198 V HA 0.730 4.850 4.120 0.000 0.000 0.357 198 V C 1.241 177.342 176.094 0.012 0.000 1.372 198 V CA 0.230 62.557 62.300 0.045 0.000 1.214 198 V CB -0.359 31.487 31.823 0.039 0.000 1.224 198 V HN 1.609 nan 8.190 nan 0.000 0.507 199 A N 0.826 123.638 122.820 -0.014 0.000 2.816 199 A HA -0.242 4.078 4.320 0.000 0.000 0.270 199 A C 0.500 178.052 177.584 -0.053 0.000 1.413 199 A CA 1.652 53.627 52.037 -0.103 0.000 0.866 199 A CB -2.447 16.470 19.000 -0.140 0.000 1.032 199 A HN 1.133 nan 8.150 nan 0.000 0.642 200 D N -1.960 118.451 120.400 0.019 0.000 2.539 200 D HA 0.381 5.021 4.640 0.000 0.000 0.280 200 D C 1.115 177.466 176.300 0.086 0.000 1.208 200 D CA 0.122 54.145 54.000 0.039 0.000 1.088 200 D CB -0.277 40.551 40.800 0.048 0.000 1.149 200 D HN 0.241 nan 8.370 nan 0.000 0.596 201 Q N -1.275 118.577 119.800 0.087 0.000 2.268 201 Q HA -0.208 4.132 4.340 0.000 0.000 0.210 201 Q C 1.331 177.469 176.000 0.230 0.000 0.988 201 Q CA 1.547 57.422 55.803 0.120 0.000 0.883 201 Q CB -0.070 28.724 28.738 0.093 0.000 0.911 201 Q HN 0.490 nan 8.270 nan 0.000 0.430 202 Q N -0.881 119.046 119.800 0.212 0.000 2.220 202 Q HA 0.047 4.387 4.340 0.000 0.000 0.205 202 Q C 1.704 177.855 176.000 0.251 0.000 0.865 202 Q CA 0.275 56.210 55.803 0.220 0.000 0.960 202 Q CB 0.683 29.488 28.738 0.112 0.000 1.097 202 Q HN 0.332 nan 8.270 nan 0.000 0.493 203 S N 0.807 116.717 115.700 0.349 0.000 2.400 203 S HA -0.224 4.247 4.470 0.000 0.000 0.232 203 S C 1.878 176.841 174.600 0.605 0.000 1.025 203 S CA 1.530 59.972 58.200 0.403 0.000 0.993 203 S CB -0.484 62.859 63.200 0.237 0.000 0.808 203 S HN 0.582 nan 8.310 nan 0.000 0.478 204 H N 1.342 120.648 119.070 0.394 0.000 2.357 204 H HA 0.111 4.667 4.556 0.000 0.000 0.301 204 H C 1.956 177.383 175.328 0.164 0.000 1.082 204 H CA 1.046 57.204 56.048 0.184 0.000 1.342 204 H CB -1.035 28.748 29.762 0.036 0.000 1.389 204 H HN 0.354 nan 8.280 nan 0.000 0.511 205 L N 1.170 122.098 121.223 -0.491 0.000 2.027 205 L HA -0.109 4.231 4.340 0.000 0.000 0.206 205 L C 3.048 179.858 176.870 -0.101 0.000 1.074 205 L CA 1.839 56.480 54.840 -0.331 0.000 0.745 205 L CB -1.246 40.587 42.059 -0.377 0.000 0.898 205 L HN 0.384 nan 8.230 nan 0.000 0.433 206 S N -1.077 114.642 115.700 0.031 0.000 2.370 206 S HA -0.269 4.201 4.470 0.000 0.000 0.226 206 S C 2.174 176.884 174.600 0.184 0.000 1.033 206 S CA 1.341 59.626 58.200 0.143 0.000 1.011 206 S CB -0.515 62.860 63.200 0.291 0.000 0.852 206 S HN 0.376 nan 8.310 nan 0.000 0.457 207 F N 2.088 122.112 119.950 0.124 0.000 2.134 207 F HA -0.110 4.417 4.527 0.000 0.000 0.299 207 F C 2.003 177.810 175.800 0.011 0.000 1.097 207 F CA 1.994 60.071 58.000 0.129 0.000 1.264 207 F CB -0.353 38.750 39.000 0.172 0.000 1.001 207 F HN 0.218 nan 8.300 nan 0.000 0.479 208 D N 0.318 120.737 120.400 0.032 0.000 2.123 208 D HA -0.181 4.459 4.640 0.000 0.000 0.196 208 D C 2.060 178.223 176.300 -0.228 0.000 0.992 208 D CA 1.745 55.685 54.000 -0.100 0.000 0.833 208 D CB -0.292 40.465 40.800 -0.072 0.000 0.954 208 D HN 0.514 nan 8.370 nan 0.000 0.455 209 E N -1.061 118.938 120.200 -0.335 0.000 2.170 209 E HA -0.011 4.340 4.350 0.000 0.000 0.191 209 E C 0.905 177.113 176.600 -0.654 0.000 0.981 209 E CA 0.447 56.501 56.400 -0.577 0.000 0.830 209 E CB 0.080 29.257 29.700 -0.872 0.000 0.775 209 E HN 0.251 nan 8.360 nan 0.000 0.470 210 F N 0.062 119.952 119.950 -0.100 0.000 2.654 210 F HA 0.181 4.708 4.527 0.000 0.000 0.303 210 F C 1.305 176.998 175.800 -0.178 0.000 1.099 210 F CA -0.463 57.476 58.000 -0.101 0.000 1.270 210 F CB 0.151 39.126 39.000 -0.041 0.000 1.024 210 F HN -0.019 nan 8.300 nan 0.000 0.548 211 L N 1.504 122.591 121.223 -0.227 0.000 2.042 211 L HA -0.122 4.218 4.340 0.000 0.000 0.210 211 L C 2.374 179.153 176.870 -0.153 0.000 1.076 211 L CA 2.175 56.782 54.840 -0.390 0.000 0.749 211 L CB -1.015 40.645 42.059 -0.665 0.000 0.893 211 L HN 0.107 nan 8.230 nan 0.000 0.432 212 A N -0.528 122.231 122.820 -0.102 0.000 1.883 212 A HA -0.201 4.120 4.320 0.000 0.000 0.217 212 A C 2.311 179.895 177.584 0.001 0.000 1.186 212 A CA 2.975 54.986 52.037 -0.044 0.000 0.624 212 A CB -1.462 17.517 19.000 -0.036 0.000 0.822 212 A HN 0.559 nan 8.150 nan 0.000 0.444 213 V N -2.250 117.695 119.914 0.051 0.000 2.427 213 V HA -0.048 4.072 4.120 0.000 0.000 0.248 213 V C 2.605 178.714 176.094 0.026 0.000 1.051 213 V CA 1.752 64.083 62.300 0.052 0.000 1.048 213 V CB -1.682 30.193 31.823 0.087 0.000 0.666 213 V HN 0.540 nan 8.190 nan 0.000 0.456 214 A N 0.926 123.764 122.820 0.029 0.000 1.902 214 A HA 0.012 4.332 4.320 0.000 0.000 0.217 214 A C 2.506 180.102 177.584 0.020 0.000 1.181 214 A CA 2.544 54.597 52.037 0.026 0.000 0.623 214 A CB -1.093 17.933 19.000 0.044 0.000 0.818 214 A HN 0.913 nan 8.150 nan 0.000 0.443 215 A N -0.068 122.757 122.820 0.008 0.000 1.877 215 A HA -0.184 4.136 4.320 0.000 0.000 0.216 215 A C 2.138 179.726 177.584 0.007 0.000 1.186 215 A CA 2.111 54.153 52.037 0.008 0.000 0.620 215 A CB -0.522 18.474 19.000 -0.007 0.000 0.822 215 A HN 0.592 nan 8.150 nan 0.000 0.443 216 K N -0.946 119.457 120.400 0.004 0.000 2.009 216 K HA -0.234 4.086 4.320 0.000 0.000 0.210 216 K C 2.199 178.802 176.600 0.005 0.000 1.049 216 K CA 1.778 58.067 56.287 0.003 0.000 0.929 216 K CB -0.211 32.291 32.500 0.004 0.000 0.714 216 K HN 0.398 nan 8.250 nan 0.000 0.440 217 Q N 0.356 120.159 119.800 0.006 0.000 2.119 217 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 217 Q C 2.309 178.315 176.000 0.011 0.000 0.972 217 Q CA 1.888 57.694 55.803 0.005 0.000 0.847 217 Q CB -0.214 28.524 28.738 0.000 0.000 0.903 217 Q HN 0.539 nan 8.270 nan 0.000 0.433 218 S N -0.273 115.437 115.700 0.017 0.000 2.387 218 S HA -0.036 4.434 4.470 0.000 0.000 0.226 218 S C 2.236 176.848 174.600 0.020 0.000 1.026 218 S CA 1.103 59.316 58.200 0.023 0.000 0.972 218 S CB -0.239 62.982 63.200 0.034 0.000 0.814 218 S HN 0.125 nan 8.310 nan 0.000 0.477 219 S N 2.049 117.759 115.700 0.016 0.000 2.356 219 S HA -0.012 4.458 4.470 0.000 0.000 0.223 219 S C 1.773 176.378 174.600 0.009 0.000 1.032 219 S CA 1.312 59.519 58.200 0.012 0.000 1.005 219 S CB -0.699 62.504 63.200 0.006 0.000 0.867 219 S HN 0.501 nan 8.310 nan 0.000 0.449 220 L N 1.397 122.624 121.223 0.007 0.000 2.042 220 L HA -0.066 4.274 4.340 0.000 0.000 0.210 220 L C 2.133 179.007 176.870 0.007 0.000 1.076 220 L CA 1.832 56.675 54.840 0.005 0.000 0.749 220 L CB -0.569 41.492 42.059 0.003 0.000 0.893 220 L HN 0.224 nan 8.230 nan 0.000 0.432 221 M N -1.268 118.338 119.600 0.009 0.000 2.117 221 M HA -0.153 4.327 4.480 0.000 0.000 0.262 221 M C 2.302 178.609 176.300 0.012 0.000 1.065 221 M CA 1.538 56.844 55.300 0.010 0.000 1.114 221 M CB -0.959 31.649 32.600 0.012 0.000 1.361 221 M HN 0.210 nan 8.290 nan 0.000 0.408 222 V N 0.305 120.228 119.914 0.015 0.000 2.287 222 V HA -0.277 3.843 4.120 0.000 0.000 0.248 222 V C 2.225 178.327 176.094 0.013 0.000 1.053 222 V CA 1.787 64.097 62.300 0.017 0.000 1.027 222 V CB -0.724 31.112 31.823 0.022 0.000 0.646 222 V HN 0.484 nan 8.190 nan 0.000 0.447 223 E N 0.091 120.298 120.200 0.012 0.000 2.070 223 E HA -0.224 4.126 4.350 0.000 0.000 0.197 223 E C 2.402 179.009 176.600 0.012 0.000 1.004 223 E CA 1.832 58.239 56.400 0.012 0.000 0.805 223 E CB -0.246 29.460 29.700 0.009 0.000 0.744 223 E HN 0.544 nan 8.360 nan 0.000 0.451 224 S N 0.801 116.507 115.700 0.010 0.000 2.383 224 S HA -0.131 4.339 4.470 0.000 0.000 0.227 224 S C 1.878 176.482 174.600 0.007 0.000 1.026 224 S CA 0.597 58.803 58.200 0.009 0.000 0.981 224 S CB -0.151 63.053 63.200 0.007 0.000 0.818 224 S HN 0.139 nan 8.310 nan 0.000 0.472 225 L N 1.898 123.124 121.223 0.004 0.000 2.056 225 L HA 0.013 4.353 4.340 0.000 0.000 0.207 225 L C 2.145 179.010 176.870 -0.008 0.000 1.078 225 L CA 1.439 56.278 54.840 -0.002 0.000 0.749 225 L CB -0.722 41.337 42.059 0.000 0.000 0.901 225 L HN 0.102 nan 8.230 nan 0.000 0.433 226 V N -0.263 119.650 119.914 -0.002 0.000 2.255 226 V HA -0.348 3.772 4.120 0.000 0.000 0.247 226 V C 2.628 178.714 176.094 -0.014 0.000 1.051 226 V CA 1.982 64.277 62.300 -0.009 0.000 1.018 226 V CB -0.752 31.073 31.823 0.004 0.000 0.641 226 V HN 0.606 nan 8.190 nan 0.000 0.445 227 Q N 0.743 120.553 119.800 0.016 0.000 2.045 227 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 227 Q C 2.109 178.129 176.000 0.034 0.000 0.991 227 Q CA 2.383 58.220 55.803 0.057 0.000 0.851 227 Q CB -0.446 28.326 28.738 0.058 0.000 0.911 227 Q HN 0.496 nan 8.270 nan 0.000 0.418 228 K N -0.204 120.201 120.400 0.007 0.000 2.032 228 K HA -0.078 4.242 4.320 0.000 0.000 0.209 228 K C 1.959 178.529 176.600 -0.049 0.000 1.048 228 K CA 1.601 57.883 56.287 -0.008 0.000 0.927 228 K CB -0.477 32.017 32.500 -0.009 0.000 0.712 228 K HN 0.357 nan 8.250 nan 0.000 0.441 229 L N -0.468 120.715 121.223 -0.066 0.000 2.131 229 L HA -0.138 4.202 4.340 0.000 0.000 0.210 229 L C 2.311 179.073 176.870 -0.180 0.000 1.092 229 L CA 1.196 55.978 54.840 -0.096 0.000 0.759 229 L CB -0.448 41.565 42.059 -0.076 0.000 0.903 229 L HN 0.271 nan 8.230 nan 0.000 0.435 230 A N -0.863 121.795 122.820 -0.270 0.000 1.935 230 A HA -0.105 4.215 4.320 0.000 0.000 0.214 230 A C 1.301 178.331 177.584 -0.923 0.000 1.178 230 A CA 1.034 52.704 52.037 -0.612 0.000 0.640 230 A CB -0.365 18.210 19.000 -0.709 0.000 0.825 230 A HN 0.540 nan 8.150 nan 0.000 0.447 231 H N -1.808 117.183 119.070 -0.133 0.000 2.767 231 H HA 0.457 5.013 4.556 0.000 0.000 0.260 231 H C 0.931 176.222 175.328 -0.063 0.000 1.172 231 H CA 0.013 55.992 56.048 -0.116 0.000 1.048 231 H CB 0.333 30.029 29.762 -0.110 0.000 1.697 231 H HN 0.726 nan 8.280 nan 0.000 0.606 232 G N 0.000 108.794 108.800 -0.009 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.101 45.100 0.001 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925