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 3i8h_1_H DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.403 176.300 0.171 0.000 2.045 5 D CA 0.000 54.032 54.000 0.053 0.000 0.868 5 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 6 F N 1.730 121.670 119.950 -0.017 0.000 2.391 6 F HA 0.370 4.897 4.527 0.000 0.000 0.359 6 F C 0.819 176.612 175.800 -0.011 0.000 1.122 6 F CA -1.054 56.937 58.000 -0.015 0.000 1.120 6 F CB 1.147 40.136 39.000 -0.019 0.000 1.142 6 F HN -0.265 nan 8.300 nan 0.000 0.483 7 E N 4.090 124.338 120.200 0.080 0.000 2.568 7 E HA -0.153 4.197 4.350 0.000 0.000 0.262 7 E C -0.836 175.727 176.600 -0.062 0.000 0.961 7 E CA 0.810 57.201 56.400 -0.015 0.000 0.945 7 E CB 0.483 30.152 29.700 -0.051 0.000 0.924 7 E HN 0.579 nan 8.360 nan 0.000 0.467 8 E N 3.784 123.969 120.200 -0.026 0.000 2.402 8 E HA 0.187 4.537 4.350 0.000 0.000 0.244 8 E C -1.225 175.364 176.600 -0.019 0.000 0.945 8 E CA -0.429 55.956 56.400 -0.026 0.000 0.774 8 E CB 0.472 30.172 29.700 0.000 0.000 1.296 8 E HN 0.272 nan 8.360 nan 0.000 0.414 9 K N 5.640 126.024 120.400 -0.027 0.000 2.478 9 K HA 0.262 4.582 4.320 0.000 0.000 0.236 9 K C -0.430 176.170 176.600 -0.001 0.000 1.021 9 K CA -0.678 55.601 56.287 -0.013 0.000 1.010 9 K CB 0.324 32.813 32.500 -0.018 0.000 1.331 9 K HN 0.476 nan 8.250 nan 0.000 0.470 10 M N 3.260 122.865 119.600 0.009 0.000 2.242 10 M HA 0.300 4.780 4.480 0.000 0.000 0.344 10 M C 0.149 176.469 176.300 0.033 0.000 1.140 10 M CA 0.258 55.572 55.300 0.025 0.000 1.160 10 M CB 0.348 32.962 32.600 0.022 0.000 1.491 10 M HN 0.472 nan 8.290 nan 0.000 0.459 11 I N 0.856 121.458 120.570 0.054 0.000 3.241 11 I HA 0.624 4.794 4.170 0.000 0.000 0.333 11 I C -1.105 175.061 176.117 0.080 0.000 1.534 11 I CA -0.452 60.883 61.300 0.058 0.000 0.979 11 I CB 0.205 38.238 38.000 0.055 0.000 1.497 11 I HN 0.780 nan 8.210 nan 0.000 0.530 12 L N 1.980 123.253 121.223 0.084 0.000 4.183 12 L HA 0.357 4.697 4.340 0.000 0.000 0.258 12 L C -2.327 174.604 176.870 0.102 0.000 1.023 12 L CA -0.343 54.561 54.840 0.106 0.000 1.100 12 L CB 1.736 43.888 42.059 0.156 0.000 1.868 12 L HN 0.195 nan 8.230 nan 0.000 0.511 13 I N 4.743 125.371 120.570 0.097 0.000 2.500 13 I HA 0.522 4.692 4.170 0.000 0.000 0.286 13 I C -0.471 175.725 176.117 0.132 0.000 1.063 13 I CA -0.105 61.257 61.300 0.102 0.000 1.062 13 I CB 1.873 39.918 38.000 0.075 0.000 1.223 13 I HN 0.494 nan 8.210 nan 0.000 0.435 14 R N 5.242 125.837 120.500 0.158 0.000 2.621 14 R HA 0.706 5.046 4.340 0.000 0.000 0.284 14 R C -1.064 175.305 176.300 0.116 0.000 0.998 14 R CA -0.941 55.240 56.100 0.135 0.000 0.895 14 R CB 2.079 32.460 30.300 0.137 0.000 1.195 14 R HN 0.527 nan 8.270 nan 0.000 0.450 15 R N 2.650 123.162 120.500 0.020 0.000 2.229 15 R HA 0.167 4.507 4.340 0.000 0.000 0.332 15 R C -0.499 175.729 176.300 -0.121 0.000 0.989 15 R CA -0.187 55.771 56.100 -0.237 0.000 0.842 15 R CB 1.423 31.457 30.300 -0.443 0.000 1.119 15 R HN 0.896 nan 8.270 nan 0.000 0.456 16 T N 1.142 115.637 114.554 -0.098 0.000 2.824 16 T HA 0.671 5.021 4.350 0.000 0.000 0.277 16 T C -0.467 174.240 174.700 0.012 0.000 0.975 16 T CA -0.482 61.612 62.100 -0.010 0.000 0.966 16 T CB 1.477 70.356 68.868 0.018 0.000 1.054 16 T HN 0.615 nan 8.240 nan 0.000 0.533 17 A N 1.877 124.701 122.820 0.007 0.000 2.402 17 A HA 0.651 4.971 4.320 0.000 0.000 0.291 17 A C -0.237 177.277 177.584 -0.117 0.000 1.051 17 A CA -0.930 51.068 52.037 -0.066 0.000 0.716 17 A CB 1.245 20.240 19.000 -0.009 0.000 1.223 17 A HN 1.014 nan 8.150 nan 0.000 0.425 18 R N 2.743 123.140 120.500 -0.172 0.000 2.643 18 R HA 0.724 5.064 4.340 0.000 0.000 0.272 18 R C -0.981 175.218 176.300 -0.168 0.000 0.995 18 R CA -0.741 55.282 56.100 -0.129 0.000 1.032 18 R CB 0.850 31.092 30.300 -0.098 0.000 1.126 18 R HN 0.618 nan 8.270 nan 0.000 0.505 19 M N 2.757 122.288 119.600 -0.115 0.000 2.227 19 M HA 0.292 4.772 4.480 0.000 0.000 0.335 19 M C -0.956 175.293 176.300 -0.086 0.000 1.053 19 M CA -0.391 54.844 55.300 -0.109 0.000 0.973 19 M CB 1.605 34.158 32.600 -0.078 0.000 1.623 19 M HN 0.544 nan 8.290 nan 0.000 0.434 20 Q N 2.460 122.206 119.800 -0.089 0.000 2.296 20 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 20 Q C -1.142 174.826 176.000 -0.054 0.000 0.936 20 Q CA -0.258 55.507 55.803 -0.064 0.000 0.834 20 Q CB 2.063 30.764 28.738 -0.062 0.000 1.340 20 Q HN 0.919 nan 8.270 nan 0.000 0.428 21 A N 2.321 125.117 122.820 -0.040 0.000 1.998 21 A HA 0.055 4.375 4.320 0.000 0.000 0.332 21 A C 1.073 178.638 177.584 -0.031 0.000 0.793 21 A CA 1.710 53.729 52.037 -0.031 0.000 1.480 21 A CB -1.100 17.887 19.000 -0.023 0.000 0.628 21 A HN 1.846 nan 8.150 nan 0.000 0.225 22 G N 1.360 110.143 108.800 -0.028 0.000 2.372 22 G HA2 0.458 4.418 3.960 0.000 0.000 0.297 22 G HA3 0.458 4.418 3.960 0.000 0.000 0.297 22 G C 1.385 176.266 174.900 -0.032 0.000 1.005 22 G CA 1.179 46.265 45.100 -0.024 0.000 1.173 22 G HN 3.327 nan 8.290 nan 0.000 0.511 23 G N -0.682 108.089 108.800 -0.048 0.000 2.351 23 G HA2 0.559 4.519 3.960 0.000 0.000 0.472 23 G HA3 0.559 4.519 3.960 0.000 0.000 0.472 23 G C -0.466 174.356 174.900 -0.130 0.000 1.570 23 G CA -0.127 44.930 45.100 -0.071 0.000 0.921 23 G HN 1.478 nan 8.290 nan 0.000 0.674 24 R N 0.979 121.356 120.500 -0.205 0.000 2.346 24 R HA 0.788 5.128 4.340 0.000 0.000 0.311 24 R C -0.527 175.395 176.300 -0.631 0.000 0.983 24 R CA -0.913 54.972 56.100 -0.357 0.000 0.880 24 R CB 1.810 31.898 30.300 -0.354 0.000 1.100 24 R HN 0.473 nan 8.270 nan 0.000 0.453 25 R N 3.319 123.482 120.500 -0.561 0.000 2.360 25 R HA 0.302 4.642 4.340 0.000 0.000 0.318 25 R C -0.760 175.228 176.300 -0.520 0.000 0.950 25 R CA -0.593 55.189 56.100 -0.531 0.000 0.837 25 R CB 1.108 31.283 30.300 -0.209 0.000 1.165 25 R HN 0.455 nan 8.270 nan 0.000 0.458 26 F N 1.531 121.432 119.950 -0.082 0.000 2.390 26 F HA 0.506 5.033 4.527 0.000 0.000 0.307 26 F C 0.868 176.567 175.800 -0.167 0.000 1.227 26 F CA -0.574 57.318 58.000 -0.181 0.000 1.179 26 F CB 0.498 39.315 39.000 -0.305 0.000 1.280 26 F HN 0.305 nan 8.300 nan 0.000 0.548 27 R N 0.064 120.506 120.500 -0.097 0.000 2.664 27 R HA 0.524 4.864 4.340 0.000 0.000 0.266 27 R C -2.367 173.798 176.300 -0.225 0.000 1.046 27 R CA -0.686 55.400 56.100 -0.023 0.000 0.885 27 R CB 1.189 31.511 30.300 0.035 0.000 1.254 27 R HN 0.492 nan 8.270 nan 0.000 0.465 28 F N 0.155 120.133 119.950 0.047 0.000 2.538 28 F HA 0.679 5.206 4.527 0.000 0.000 0.325 28 F C 0.777 176.549 175.800 -0.047 0.000 1.066 28 F CA -0.697 57.312 58.000 0.015 0.000 0.946 28 F CB 2.481 41.479 39.000 -0.004 0.000 1.199 28 F HN 0.595 nan 8.300 nan 0.000 0.473 29 G N 0.549 109.415 108.800 0.109 0.000 2.557 29 G HA2 0.667 4.627 3.960 0.000 0.000 0.310 29 G HA3 0.667 4.627 3.960 0.000 0.000 0.310 29 G C -1.696 173.099 174.900 -0.175 0.000 1.328 29 G CA -0.807 44.190 45.100 -0.173 0.000 0.945 29 G HN 0.860 nan 8.290 nan 0.000 0.494 30 A N 3.118 125.731 122.820 -0.347 0.000 2.343 30 A HA 0.728 5.048 4.320 0.000 0.000 0.316 30 A C -0.885 176.617 177.584 -0.138 0.000 1.104 30 A CA -0.661 51.293 52.037 -0.139 0.000 0.768 30 A CB 1.635 20.591 19.000 -0.073 0.000 1.213 30 A HN 0.808 nan 8.150 nan 0.000 0.456 31 L N 4.771 126.055 121.223 0.101 0.000 2.318 31 L HA 0.626 4.966 4.340 0.000 0.000 0.277 31 L C -1.258 175.709 176.870 0.162 0.000 1.008 31 L CA -0.185 54.819 54.840 0.273 0.000 0.846 31 L CB 0.762 43.086 42.059 0.441 0.000 1.220 31 L HN 0.468 nan 8.230 nan 0.000 0.423 32 V N 5.216 125.210 119.914 0.133 0.000 2.815 32 V HA 0.617 4.737 4.120 0.000 0.000 0.314 32 V C 0.149 176.276 176.094 0.055 0.000 1.064 32 V CA -0.725 61.622 62.300 0.077 0.000 0.952 32 V CB 2.390 34.244 31.823 0.052 0.000 1.020 32 V HN 0.494 nan 8.190 nan 0.000 0.439 33 V N 2.505 122.429 119.914 0.017 0.000 2.850 33 V HA 0.737 4.857 4.120 0.000 0.000 0.315 33 V C -0.581 175.474 176.094 -0.066 0.000 1.064 33 V CA -0.599 61.688 62.300 -0.023 0.000 0.979 33 V CB 2.084 33.891 31.823 -0.027 0.000 1.039 33 V HN 0.613 nan 8.190 nan 0.000 0.452 34 V N 1.442 121.276 119.914 -0.133 0.000 2.653 34 V HA 0.825 4.945 4.120 0.000 0.000 0.298 34 V C 0.213 176.045 176.094 -0.437 0.000 1.097 34 V CA 0.307 62.457 62.300 -0.250 0.000 0.908 34 V CB 1.223 32.907 31.823 -0.231 0.000 1.024 34 V HN 1.142 nan 8.190 nan 0.000 0.435 35 G N 2.942 111.459 108.800 -0.472 0.000 2.976 35 G HA2 0.711 4.671 3.960 0.000 0.000 0.276 35 G HA3 0.711 4.671 3.960 0.000 0.000 0.276 35 G C -0.633 174.032 174.900 -0.390 0.000 1.207 35 G CA 0.354 45.161 45.100 -0.488 0.000 0.803 35 G HN 0.719 nan 8.290 nan 0.000 0.572 36 D N -2.874 117.456 120.400 -0.117 0.000 2.480 36 D HA 0.098 4.738 4.640 0.000 0.000 0.276 36 D C 1.072 177.393 176.300 0.036 0.000 1.294 36 D CA -0.197 53.839 54.000 0.060 0.000 0.829 36 D CB 0.243 41.181 40.800 0.230 0.000 1.242 36 D HN 0.322 nan 8.370 nan 0.000 0.513 37 R N -0.388 120.110 120.500 -0.002 0.000 3.994 37 R HA -0.156 4.184 4.340 0.000 0.000 0.403 37 R C 0.183 176.490 176.300 0.012 0.000 1.126 37 R CA 1.139 57.240 56.100 0.001 0.000 1.143 37 R CB -2.042 28.263 30.300 0.008 0.000 1.695 37 R HN 0.362 nan 8.270 nan 0.000 0.555 38 Q N -0.312 119.502 119.800 0.024 0.000 2.189 38 Q HA 0.288 4.628 4.340 0.000 0.000 0.223 38 Q C 1.011 177.025 176.000 0.023 0.000 0.828 38 Q CA 1.007 56.827 55.803 0.028 0.000 0.967 38 Q CB 1.455 30.221 28.738 0.045 0.000 1.139 38 Q HN 0.551 nan 8.270 nan 0.000 0.497 39 G N 1.429 110.237 108.800 0.014 0.000 2.247 39 G HA2 -0.138 3.822 3.960 0.000 0.000 0.111 39 G HA3 -0.138 3.822 3.960 0.000 0.000 0.111 39 G C -0.419 174.487 174.900 0.011 0.000 1.045 39 G CA -0.747 44.358 45.100 0.008 0.000 0.715 39 G HN 0.086 nan 8.290 nan 0.000 0.485 40 R N -0.405 120.093 120.500 -0.003 0.000 2.512 40 R HA 0.585 4.925 4.340 0.000 0.000 0.291 40 R C -0.508 175.731 176.300 -0.101 0.000 1.097 40 R CA -0.624 55.471 56.100 -0.009 0.000 0.940 40 R CB 2.519 32.868 30.300 0.081 0.000 1.198 40 R HN 0.628 nan 8.270 nan 0.000 0.429 41 V N -1.084 118.772 119.914 -0.095 0.000 2.876 41 V HA 0.974 5.094 4.120 0.000 0.000 0.312 41 V C -0.001 176.025 176.094 -0.113 0.000 1.085 41 V CA -0.980 61.240 62.300 -0.133 0.000 0.945 41 V CB 2.190 33.957 31.823 -0.094 0.000 1.017 41 V HN 0.793 nan 8.190 nan 0.000 0.428 42 G N 2.182 110.903 108.800 -0.131 0.000 2.617 42 G HA2 0.659 4.619 3.960 0.000 0.000 0.306 42 G HA3 0.659 4.619 3.960 0.000 0.000 0.306 42 G C -1.926 172.935 174.900 -0.064 0.000 1.360 42 G CA -0.769 44.280 45.100 -0.085 0.000 0.983 42 G HN 0.904 nan 8.290 nan 0.000 0.496 43 L N 1.958 123.144 121.223 -0.063 0.000 2.313 43 L HA 0.889 5.229 4.340 0.000 0.000 0.283 43 L C 0.229 177.093 176.870 -0.010 0.000 1.013 43 L CA -0.636 54.175 54.840 -0.049 0.000 0.816 43 L CB 1.615 43.601 42.059 -0.122 0.000 1.236 43 L HN 0.707 nan 8.230 nan 0.000 0.419 44 G N 3.754 112.607 108.800 0.088 0.000 2.687 44 G HA2 0.470 4.430 3.960 0.000 0.000 0.301 44 G HA3 0.470 4.430 3.960 0.000 0.000 0.301 44 G C -2.038 173.035 174.900 0.288 0.000 1.416 44 G CA -0.386 44.826 45.100 0.186 0.000 1.005 44 G HN 0.408 nan 8.290 nan 0.000 0.509 45 F N 2.977 123.022 119.950 0.158 0.000 2.347 45 F HA 0.688 5.215 4.527 0.000 0.000 0.366 45 F C 0.395 176.331 175.800 0.227 0.000 1.107 45 F CA -0.902 57.207 58.000 0.183 0.000 1.058 45 F CB 1.605 40.729 39.000 0.206 0.000 1.236 45 F HN 0.576 nan 8.300 nan 0.000 0.456 46 G N 4.826 113.532 108.800 -0.158 0.000 2.415 46 G HA2 0.620 4.580 3.960 0.000 0.000 0.327 46 G HA3 0.620 4.580 3.960 0.000 0.000 0.327 46 G C -1.695 173.056 174.900 -0.248 0.000 1.182 46 G CA -0.881 44.209 45.100 -0.015 0.000 0.924 46 G HN 0.530 nan 8.290 nan 0.000 0.470 47 K N 0.459 120.807 120.400 -0.087 0.000 2.507 47 K HA 0.788 5.108 4.320 0.000 0.000 0.251 47 K C -0.414 176.213 176.600 0.045 0.000 0.943 47 K CA -0.450 55.803 56.287 -0.058 0.000 0.794 47 K CB 2.547 35.019 32.500 -0.047 0.000 1.188 47 K HN 0.786 nan 8.250 nan 0.000 0.428 48 A N 2.474 125.341 122.820 0.078 0.000 2.588 48 A HA 0.649 4.969 4.320 0.000 0.000 0.290 48 A C -2.325 175.361 177.584 0.170 0.000 1.136 48 A CA -1.539 50.553 52.037 0.091 0.000 0.681 48 A CB 0.693 19.721 19.000 0.045 0.000 1.282 48 A HN 0.451 nan 8.150 nan 0.000 0.421 49 P HA -0.077 nan 4.420 nan 0.000 0.220 49 P C 0.135 177.617 177.300 0.305 0.000 1.144 49 P CA 1.819 65.046 63.100 0.212 0.000 0.800 49 P CB 0.370 32.145 31.700 0.125 0.000 0.772 50 E N -2.869 117.400 120.200 0.115 0.000 2.408 50 E HA 0.220 4.570 4.350 0.000 0.000 0.275 50 E C 0.798 177.181 176.600 -0.362 0.000 0.935 50 E CA -0.673 55.612 56.400 -0.191 0.000 0.775 50 E CB 0.822 30.435 29.700 -0.145 0.000 1.277 50 E HN -0.385 nan 8.360 nan 0.000 0.455 51 V N 3.520 122.976 119.914 -0.762 0.000 2.215 51 V HA -0.210 3.910 4.120 0.000 0.000 0.249 51 V C -1.211 174.749 176.094 -0.224 0.000 1.054 51 V CA 2.679 64.686 62.300 -0.488 0.000 1.012 51 V CB -1.465 30.064 31.823 -0.490 0.000 0.639 51 V HN 0.688 nan 8.190 nan 0.000 0.448 52 P HA -0.211 nan 4.420 nan 0.000 0.210 52 P C 1.794 179.046 177.300 -0.081 0.000 1.151 52 P CA 1.687 64.722 63.100 -0.110 0.000 0.949 52 P CB -0.240 31.403 31.700 -0.096 0.000 0.786 53 L N -0.952 120.229 121.223 -0.071 0.000 2.051 53 L HA -0.262 4.078 4.340 0.000 0.000 0.214 53 L C 2.565 179.407 176.870 -0.047 0.000 1.076 53 L CA 2.546 57.358 54.840 -0.047 0.000 0.758 53 L CB -1.950 40.089 42.059 -0.033 0.000 0.890 53 L HN -0.035 nan 8.230 nan 0.000 0.433 54 A N -0.728 122.061 122.820 -0.052 0.000 1.873 54 A HA -0.197 4.123 4.320 0.000 0.000 0.218 54 A C 2.408 179.962 177.584 -0.050 0.000 1.193 54 A CA 2.298 54.311 52.037 -0.041 0.000 0.629 54 A CB -1.117 17.869 19.000 -0.024 0.000 0.826 54 A HN 0.221 nan 8.150 nan 0.000 0.447 55 V N -0.035 119.847 119.914 -0.052 0.000 2.626 55 V HA -0.258 3.862 4.120 0.000 0.000 0.252 55 V C 2.622 178.703 176.094 -0.023 0.000 1.067 55 V CA 1.972 64.252 62.300 -0.035 0.000 1.081 55 V CB -0.751 31.050 31.823 -0.036 0.000 0.686 55 V HN 0.591 nan 8.190 nan 0.000 0.468 56 Q N 0.561 120.344 119.800 -0.029 0.000 1.967 56 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 56 Q C 2.353 178.342 176.000 -0.018 0.000 0.985 56 Q CA 1.859 57.652 55.803 -0.016 0.000 0.839 56 Q CB -0.310 28.420 28.738 -0.013 0.000 0.906 56 Q HN 0.700 nan 8.270 nan 0.000 0.423 57 K N 0.333 120.691 120.400 -0.070 0.000 2.360 57 K HA -0.071 4.249 4.320 0.000 0.000 0.201 57 K C 1.943 178.447 176.600 -0.161 0.000 1.046 57 K CA 1.128 57.276 56.287 -0.231 0.000 0.940 57 K CB -0.280 32.030 32.500 -0.317 0.000 0.748 57 K HN 0.091 nan 8.250 nan 0.000 0.465 58 A N 2.249 125.063 122.820 -0.009 0.000 1.865 58 A HA -0.082 4.238 4.320 0.000 0.000 0.217 58 A C 2.570 180.215 177.584 0.103 0.000 1.191 58 A CA 1.928 54.012 52.037 0.079 0.000 0.623 58 A CB -1.367 17.651 19.000 0.032 0.000 0.826 58 A HN 0.495 nan 8.150 nan 0.000 0.444 59 G N -1.963 106.870 108.800 0.055 0.000 2.434 59 G HA2 -0.248 3.712 3.960 0.000 0.000 0.214 59 G HA3 -0.248 3.712 3.960 0.000 0.000 0.214 59 G C 1.486 176.443 174.900 0.096 0.000 1.202 59 G CA 1.187 46.324 45.100 0.062 0.000 0.788 59 G HN 0.469 nan 8.290 nan 0.000 0.539 60 Y N 0.986 121.217 120.300 -0.114 0.000 2.108 60 Y HA -0.324 4.226 4.550 0.000 0.000 0.274 60 Y C 2.564 178.412 175.900 -0.087 0.000 1.229 60 Y CA 1.856 59.853 58.100 -0.172 0.000 1.129 60 Y CB -0.562 37.672 38.460 -0.377 0.000 0.946 60 Y HN 0.324 nan 8.280 nan 0.000 0.509 61 Y N -1.334 119.139 120.300 0.290 0.000 2.206 61 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 61 Y C 2.621 178.583 175.900 0.105 0.000 1.123 61 Y CA 0.606 58.809 58.100 0.173 0.000 1.142 61 Y CB -1.507 37.010 38.460 0.096 0.000 1.006 61 Y HN 0.137 nan 8.280 nan 0.000 0.518 62 A N 1.171 124.136 122.820 0.242 0.000 1.848 62 A HA -0.323 3.997 4.320 0.000 0.000 0.217 62 A C 2.281 179.916 177.584 0.085 0.000 1.220 62 A CA 2.663 54.769 52.037 0.115 0.000 0.645 62 A CB -1.019 18.021 19.000 0.067 0.000 0.842 62 A HN 0.472 nan 8.150 nan 0.000 0.451 63 R N -0.957 119.596 120.500 0.089 0.000 2.154 63 R HA -0.165 4.175 4.340 0.000 0.000 0.248 63 R C 2.120 178.494 176.300 0.123 0.000 1.155 63 R CA 1.637 57.807 56.100 0.117 0.000 0.979 63 R CB -0.339 30.052 30.300 0.152 0.000 0.869 63 R HN 0.528 nan 8.270 nan 0.000 0.452 64 R N 1.099 121.682 120.500 0.138 0.000 2.363 64 R HA 0.014 4.354 4.340 0.000 0.000 0.236 64 R C -0.546 175.816 176.300 0.104 0.000 0.966 64 R CA 0.061 56.245 56.100 0.141 0.000 1.100 64 R CB 0.025 30.461 30.300 0.226 0.000 1.125 64 R HN 0.042 nan 8.270 nan 0.000 0.514 65 N N 0.217 118.959 118.700 0.069 0.000 2.793 65 N HA 0.172 4.912 4.740 0.000 0.000 0.251 65 N C -1.354 174.150 175.510 -0.011 0.000 1.308 65 N CA -0.328 52.731 53.050 0.016 0.000 0.781 65 N CB 0.649 39.127 38.487 -0.015 0.000 1.439 65 N HN -0.028 nan 8.380 nan 0.000 0.562 66 M N 0.668 120.266 119.600 -0.003 0.000 2.970 66 M HA 0.673 5.153 4.480 0.000 0.000 0.284 66 M C -1.197 175.095 176.300 -0.013 0.000 1.254 66 M CA -1.221 54.070 55.300 -0.015 0.000 0.744 66 M CB 2.024 34.629 32.600 0.008 0.000 1.758 66 M HN 0.044 nan 8.290 nan 0.000 0.428 67 V N 0.503 120.411 119.914 -0.011 0.000 3.177 67 V HA 0.231 4.351 4.120 0.000 0.000 0.287 67 V C -1.781 174.313 176.094 0.001 0.000 1.465 67 V CA -0.736 61.560 62.300 -0.006 0.000 1.020 67 V CB 2.472 34.283 31.823 -0.019 0.000 1.152 67 V HN 0.893 nan 8.190 nan 0.000 0.448 68 E N 3.920 124.125 120.200 0.008 0.000 2.406 68 E HA 0.339 4.689 4.350 0.000 0.000 0.258 68 E C -0.880 175.723 176.600 0.006 0.000 1.043 68 E CA -0.211 56.196 56.400 0.012 0.000 0.929 68 E CB 1.110 30.820 29.700 0.016 0.000 0.969 68 E HN 0.451 nan 8.360 nan 0.000 0.462 69 V N 6.526 126.442 119.914 0.003 0.000 2.239 69 V HA 0.213 4.333 4.120 0.000 0.000 0.267 69 V C -1.930 174.164 176.094 0.000 0.000 1.056 69 V CA -1.799 60.498 62.300 -0.005 0.000 0.830 69 V CB 0.528 32.342 31.823 -0.015 0.000 1.090 69 V HN 0.766 nan 8.190 nan 0.000 0.459 70 P HA 0.090 nan 4.420 nan 0.000 0.258 70 P C -0.324 176.978 177.300 0.003 0.000 1.214 70 P CA 0.393 63.499 63.100 0.010 0.000 0.872 70 P CB 0.555 32.268 31.700 0.022 0.000 0.890 71 L N 3.499 124.723 121.223 0.003 0.000 2.399 71 L HA 0.414 4.754 4.340 0.000 0.000 0.265 71 L C 0.915 177.787 176.870 0.003 0.000 1.089 71 L CA -0.528 54.311 54.840 -0.001 0.000 0.802 71 L CB 0.600 42.658 42.059 -0.001 0.000 1.180 71 L HN 0.296 nan 8.230 nan 0.000 0.454 72 Q N 1.619 121.420 119.800 0.001 0.000 2.483 72 Q HA 0.166 4.506 4.340 0.000 0.000 0.245 72 Q C -0.172 175.829 176.000 0.002 0.000 0.902 72 Q CA -0.249 55.557 55.803 0.004 0.000 0.767 72 Q CB 1.378 30.120 28.738 0.007 0.000 1.341 72 Q HN 0.793 nan 8.270 nan 0.000 0.453 73 N N 1.439 120.141 118.700 0.003 0.000 2.929 73 N HA -0.353 4.387 4.740 0.000 0.000 0.234 73 N C 0.660 176.170 175.510 0.000 0.000 0.908 73 N CA 1.200 54.252 53.050 0.002 0.000 0.993 73 N CB -0.285 38.204 38.487 0.003 0.000 1.075 73 N HN 0.893 nan 8.380 nan 0.000 0.603 74 G N -1.741 107.058 108.800 -0.001 0.000 3.753 74 G HA2 -0.182 3.778 3.960 0.000 0.000 0.196 74 G HA3 -0.182 3.778 3.960 0.000 0.000 0.196 74 G C 0.144 175.039 174.900 -0.008 0.000 1.538 74 G CA 0.585 45.682 45.100 -0.004 0.000 1.040 74 G HN 0.510 nan 8.290 nan 0.000 0.427 75 T N 1.517 116.065 114.554 -0.009 0.000 2.681 75 T HA 0.567 4.917 4.350 0.000 0.000 0.333 75 T C 1.071 175.758 174.700 -0.021 0.000 1.049 75 T CA 0.513 62.604 62.100 -0.016 0.000 1.002 75 T CB -0.072 68.788 68.868 -0.014 0.000 1.161 75 T HN 0.876 nan 8.240 nan 0.000 0.519 76 I N -0.183 120.367 120.570 -0.034 0.000 3.076 76 I HA 0.494 4.664 4.170 0.000 0.000 0.313 76 I C -1.706 174.386 176.117 -0.042 0.000 1.053 76 I CA -2.674 58.597 61.300 -0.048 0.000 1.048 76 I CB 1.356 39.304 38.000 -0.087 0.000 1.264 76 I HN 0.442 nan 8.210 nan 0.000 0.498 77 P HA -0.139 nan 4.420 nan 0.000 0.204 77 P C -0.036 177.281 177.300 0.029 0.000 1.012 77 P CA 1.242 64.361 63.100 0.033 0.000 0.835 77 P CB -0.346 31.431 31.700 0.128 0.000 0.603 78 H N -0.136 118.935 119.070 0.003 0.000 2.509 78 H HA 0.335 4.891 4.556 0.000 0.000 0.359 78 H C -0.331 174.999 175.328 0.003 0.000 1.253 78 H CA -0.636 55.414 56.048 0.003 0.000 1.373 78 H CB 0.032 29.797 29.762 0.004 0.000 1.555 78 H HN 0.092 nan 8.280 nan 0.000 0.586 79 E N 1.255 121.458 120.200 0.005 0.000 2.289 79 E HA 0.400 4.750 4.350 0.000 0.000 0.278 79 E C -0.595 176.000 176.600 -0.008 0.000 1.032 79 E CA -0.677 55.694 56.400 -0.049 0.000 0.854 79 E CB 0.933 30.639 29.700 0.009 0.000 1.046 79 E HN 0.542 nan 8.360 nan 0.000 0.409 80 I N 0.949 121.469 120.570 -0.084 0.000 2.846 80 I HA 0.431 4.601 4.170 0.000 0.000 0.307 80 I C -1.209 174.913 176.117 0.007 0.000 1.053 80 I CA -0.744 60.554 61.300 -0.003 0.000 1.050 80 I CB 1.689 39.650 38.000 -0.065 0.000 1.239 80 I HN 0.590 nan 8.210 nan 0.000 0.439 81 E N 4.993 125.214 120.200 0.034 0.000 2.313 81 E HA 0.588 4.938 4.350 0.000 0.000 0.280 81 E C -1.675 174.948 176.600 0.039 0.000 0.898 81 E CA -0.541 55.876 56.400 0.028 0.000 0.803 81 E CB 2.292 32.009 29.700 0.029 0.000 1.286 81 E HN 0.317 nan 8.360 nan 0.000 0.401 82 V N 2.181 122.119 119.914 0.040 0.000 3.078 82 V HA 0.416 4.536 4.120 0.000 0.000 0.311 82 V C -0.856 175.281 176.094 0.070 0.000 1.138 82 V CA -0.822 61.511 62.300 0.055 0.000 1.007 82 V CB 2.583 34.440 31.823 0.056 0.000 1.045 82 V HN 0.608 nan 8.190 nan 0.000 0.432 83 E N 1.822 122.075 120.200 0.090 0.000 2.227 83 E HA 0.644 4.994 4.350 0.000 0.000 0.268 83 E C -1.735 174.987 176.600 0.202 0.000 0.907 83 E CA -0.516 55.950 56.400 0.109 0.000 0.786 83 E CB 2.818 32.555 29.700 0.062 0.000 1.191 83 E HN 0.456 nan 8.360 nan 0.000 0.411 84 F N 1.767 121.718 119.950 0.002 0.000 2.831 84 F HA 0.485 5.012 4.527 0.000 0.000 0.346 84 F C 0.371 176.155 175.800 -0.027 0.000 1.224 84 F CA 0.377 58.377 58.000 0.001 0.000 1.048 84 F CB 0.741 39.754 39.000 0.021 0.000 1.339 84 F HN 0.665 nan 8.300 nan 0.000 0.514 85 G N 3.834 112.400 108.800 -0.389 0.000 2.514 85 G HA2 -0.040 3.920 3.960 0.000 0.000 0.265 85 G HA3 -0.040 3.920 3.960 0.000 0.000 0.265 85 G C 0.393 175.207 174.900 -0.143 0.000 1.150 85 G CA 0.086 44.984 45.100 -0.336 0.000 0.959 85 G HN 1.664 nan 8.290 nan 0.000 0.556 86 A N -0.308 122.449 122.820 -0.106 0.000 2.545 86 A HA 0.675 4.995 4.320 0.000 0.000 0.277 86 A C 0.783 178.353 177.584 -0.024 0.000 1.301 86 A CA 1.373 53.376 52.037 -0.055 0.000 0.935 86 A CB -0.021 18.945 19.000 -0.056 0.000 1.093 86 A HN 1.500 nan 8.150 nan 0.000 0.519 87 S N 0.803 116.501 115.700 -0.003 0.000 2.438 87 S HA 0.443 4.913 4.470 0.000 0.000 0.316 87 S C -0.287 174.349 174.600 0.059 0.000 1.084 87 S CA -0.583 57.636 58.200 0.033 0.000 1.107 87 S CB 1.235 64.470 63.200 0.059 0.000 0.981 87 S HN 0.523 nan 8.310 nan 0.000 0.466 88 K N 3.263 123.687 120.400 0.040 0.000 2.207 88 K HA 0.698 5.018 4.320 0.000 0.000 0.255 88 K C -1.232 175.390 176.600 0.037 0.000 0.941 88 K CA -0.751 55.562 56.287 0.043 0.000 0.825 88 K CB 1.125 33.642 32.500 0.028 0.000 1.119 88 K HN 0.673 nan 8.250 nan 0.000 0.430 89 I N 3.667 124.259 120.570 0.037 0.000 2.582 89 I HA 0.347 4.517 4.170 0.000 0.000 0.292 89 I C -1.633 174.495 176.117 0.017 0.000 1.066 89 I CA -1.003 60.312 61.300 0.025 0.000 1.053 89 I CB 2.067 40.082 38.000 0.025 0.000 1.241 89 I HN 0.385 nan 8.210 nan 0.000 0.421 90 V N 7.988 127.908 119.914 0.010 0.000 2.350 90 V HA 0.383 4.503 4.120 0.000 0.000 0.285 90 V C -0.642 175.448 176.094 -0.006 0.000 1.014 90 V CA -0.553 61.750 62.300 0.005 0.000 0.831 90 V CB 1.164 32.991 31.823 0.007 0.000 1.000 90 V HN 0.388 nan 8.190 nan 0.000 0.433 91 L N 5.400 126.613 121.223 -0.017 0.000 2.276 91 L HA 0.548 4.888 4.340 0.000 0.000 0.286 91 L C -0.013 176.832 176.870 -0.042 0.000 1.024 91 L CA -0.152 54.667 54.840 -0.034 0.000 0.826 91 L CB 1.155 43.182 42.059 -0.053 0.000 1.211 91 L HN 0.551 nan 8.230 nan 0.000 0.422 92 K N 5.925 126.307 120.400 -0.031 0.000 2.450 92 K HA 0.508 4.828 4.320 0.000 0.000 0.257 92 K C -2.565 174.019 176.600 -0.028 0.000 0.953 92 K CA -1.775 54.496 56.287 -0.027 0.000 0.844 92 K CB 1.852 34.346 32.500 -0.010 0.000 1.103 92 K HN 0.224 nan 8.250 nan 0.000 0.429 93 P HA -0.021 nan 4.420 nan 0.000 0.265 93 P C -1.200 176.092 177.300 -0.014 0.000 1.193 93 P CA -0.037 63.046 63.100 -0.028 0.000 0.765 93 P CB 1.122 32.804 31.700 -0.030 0.000 0.823 94 A N 3.065 125.878 122.820 -0.012 0.000 2.355 94 A HA 0.675 4.995 4.320 0.000 0.000 0.317 94 A C 0.096 177.678 177.584 -0.005 0.000 1.094 94 A CA -0.738 51.295 52.037 -0.006 0.000 0.764 94 A CB 1.305 20.301 19.000 -0.006 0.000 1.230 94 A HN 0.603 nan 8.150 nan 0.000 0.448 95 A N 3.126 125.945 122.820 -0.002 0.000 2.448 95 A HA 0.597 4.917 4.320 0.000 0.000 0.239 95 A C -2.103 175.480 177.584 -0.001 0.000 1.080 95 A CA -1.019 51.018 52.037 -0.000 0.000 0.779 95 A CB -0.541 18.459 19.000 0.001 0.000 1.026 95 A HN 0.655 nan 8.150 nan 0.000 0.499 96 P HA 0.284 nan 4.420 nan 0.000 0.268 96 P C 0.669 177.969 177.300 -0.000 0.000 1.204 96 P CA 1.178 64.278 63.100 -0.001 0.000 0.768 96 P CB 1.082 32.782 31.700 0.000 0.000 0.842 97 G N 2.183 110.983 108.800 -0.001 0.000 3.006 97 G HA2 -0.187 3.773 3.960 0.000 0.000 0.195 97 G HA3 -0.187 3.773 3.960 0.000 0.000 0.195 97 G C 0.970 175.870 174.900 -0.000 0.000 1.034 97 G CA 0.369 45.469 45.100 -0.000 0.000 0.807 97 G HN 0.446 nan 8.290 nan 0.000 0.469 98 T N 0.470 115.023 114.554 -0.001 0.000 2.623 98 T HA 0.464 4.814 4.350 0.000 0.000 0.254 98 T C 1.681 176.380 174.700 -0.002 0.000 1.075 98 T CA 2.346 64.446 62.100 -0.001 0.000 1.177 98 T CB -0.536 68.331 68.868 -0.002 0.000 0.869 98 T HN 2.097 nan 8.240 nan 0.000 0.403 99 G N -0.085 108.713 108.800 -0.003 0.000 2.265 99 G HA2 0.160 4.120 3.960 0.000 0.000 0.246 99 G HA3 0.160 4.120 3.960 0.000 0.000 0.246 99 G C -1.569 173.329 174.900 -0.005 0.000 1.299 99 G CA -0.509 44.589 45.100 -0.003 0.000 1.117 99 G HN 0.510 nan 8.290 nan 0.000 0.485 100 V N 1.704 121.616 119.914 -0.004 0.000 2.495 100 V HA 0.690 4.810 4.120 0.000 0.000 0.298 100 V C 0.036 176.128 176.094 -0.004 0.000 1.031 100 V CA -0.579 61.718 62.300 -0.006 0.000 0.871 100 V CB 1.490 33.309 31.823 -0.007 0.000 0.988 100 V HN 1.175 nan 8.190 nan 0.000 0.432 101 I N 2.402 122.970 120.570 -0.004 0.000 2.493 101 I HA 0.970 5.140 4.170 0.000 0.000 0.279 101 I C -0.407 175.709 176.117 -0.002 0.000 1.045 101 I CA -0.584 60.715 61.300 -0.002 0.000 1.106 101 I CB 0.936 38.935 38.000 -0.001 0.000 1.216 101 I HN 0.667 nan 8.210 nan 0.000 0.459 102 A N 3.689 126.509 122.820 -0.000 0.000 2.581 102 A HA 0.904 5.224 4.320 0.000 0.000 0.290 102 A C -0.054 177.532 177.584 0.004 0.000 1.119 102 A CA -0.256 51.782 52.037 0.001 0.000 0.670 102 A CB 0.932 19.932 19.000 -0.001 0.000 1.280 102 A HN 0.991 nan 8.150 nan 0.000 0.425 103 G N -1.127 107.678 108.800 0.007 0.000 2.636 103 G HA2 0.537 4.497 3.960 0.000 0.000 0.246 103 G HA3 0.537 4.497 3.960 0.000 0.000 0.246 103 G C 1.093 176.000 174.900 0.011 0.000 1.216 103 G CA 0.369 45.475 45.100 0.010 0.000 0.854 103 G HN 1.854 nan 8.290 nan 0.000 0.572 104 A N 0.280 123.107 122.820 0.013 0.000 2.186 104 A HA 0.058 4.378 4.320 0.000 0.000 0.219 104 A C 2.198 179.793 177.584 0.019 0.000 1.159 104 A CA 1.668 53.713 52.037 0.015 0.000 0.680 104 A CB -0.198 18.812 19.000 0.017 0.000 0.787 104 A HN 0.462 nan 8.150 nan 0.000 0.467 105 V N 0.635 120.562 119.914 0.022 0.000 2.391 105 V HA -0.040 4.080 4.120 0.000 0.000 0.237 105 V C -0.067 176.039 176.094 0.020 0.000 1.046 105 V CA 1.508 63.824 62.300 0.028 0.000 1.053 105 V CB -1.132 30.712 31.823 0.035 0.000 0.704 105 V HN 0.382 nan 8.190 nan 0.000 0.475 106 P HA -0.236 nan 4.420 nan 0.000 0.215 106 P C 1.663 178.963 177.300 -0.000 0.000 1.157 106 P CA 1.817 64.922 63.100 0.007 0.000 0.863 106 P CB -0.158 31.545 31.700 0.006 0.000 0.787 107 R N 1.056 121.557 120.500 0.001 0.000 2.094 107 R HA -0.155 4.185 4.340 0.000 0.000 0.239 107 R C 2.318 178.615 176.300 -0.006 0.000 1.137 107 R CA 2.273 58.371 56.100 -0.003 0.000 0.943 107 R CB -1.459 28.841 30.300 -0.000 0.000 0.850 107 R HN 0.026 nan 8.270 nan 0.000 0.433 108 A N 0.687 123.507 122.820 -0.001 0.000 2.093 108 A HA -0.134 4.186 4.320 0.000 0.000 0.222 108 A C 2.067 179.643 177.584 -0.013 0.000 1.162 108 A CA 1.669 53.704 52.037 -0.003 0.000 0.655 108 A CB -0.442 18.562 19.000 0.006 0.000 0.805 108 A HN 0.499 nan 8.150 nan 0.000 0.461 109 I N -1.258 119.304 120.570 -0.014 0.000 2.522 109 I HA -0.083 4.087 4.170 0.000 0.000 0.240 109 I C 2.165 178.262 176.117 -0.033 0.000 1.078 109 I CA 0.495 61.779 61.300 -0.027 0.000 1.422 109 I CB -0.460 37.525 38.000 -0.024 0.000 1.188 109 I HN 0.213 nan 8.210 nan 0.000 0.442 110 L N 0.739 121.947 121.223 -0.026 0.000 2.089 110 L HA -0.271 4.069 4.340 0.000 0.000 0.213 110 L C 2.445 179.300 176.870 -0.025 0.000 1.079 110 L CA 1.618 56.442 54.840 -0.027 0.000 0.758 110 L CB -0.754 41.291 42.059 -0.023 0.000 0.891 110 L HN 0.341 nan 8.230 nan 0.000 0.433 111 E N 0.086 120.272 120.200 -0.022 0.000 2.046 111 E HA -0.153 4.197 4.350 0.000 0.000 0.190 111 E C 2.357 178.941 176.600 -0.027 0.000 0.982 111 E CA 0.855 57.243 56.400 -0.020 0.000 0.800 111 E CB -0.076 29.615 29.700 -0.015 0.000 0.756 111 E HN 0.483 nan 8.360 nan 0.000 0.449 112 L N 0.266 121.467 121.223 -0.038 0.000 2.265 112 L HA -0.111 4.229 4.340 0.000 0.000 0.215 112 L C 1.930 178.763 176.870 -0.062 0.000 1.117 112 L CA 0.637 55.443 54.840 -0.057 0.000 0.782 112 L CB -0.312 41.699 42.059 -0.081 0.000 0.914 112 L HN 0.069 nan 8.230 nan 0.000 0.441 113 A N -0.620 122.170 122.820 -0.049 0.000 2.462 113 A HA 0.470 4.790 4.320 0.000 0.000 0.261 113 A C 1.437 179.007 177.584 -0.023 0.000 1.323 113 A CA 0.540 52.553 52.037 -0.041 0.000 0.913 113 A CB -0.256 18.720 19.000 -0.041 0.000 1.028 113 A HN 0.504 nan 8.150 nan 0.000 0.511 114 G N -0.472 108.316 108.800 -0.020 0.000 3.594 114 G HA2 -0.241 3.719 3.960 0.000 0.000 0.285 114 G HA3 -0.241 3.719 3.960 0.000 0.000 0.285 114 G C 0.538 175.431 174.900 -0.013 0.000 1.551 114 G CA 0.287 45.381 45.100 -0.011 0.000 1.061 114 G HN 1.437 nan 8.290 nan 0.000 0.624 115 V N 1.204 121.111 119.914 -0.013 0.000 5.893 115 V HA -0.204 3.916 4.120 0.000 0.000 0.189 115 V C 1.626 177.713 176.094 -0.012 0.000 0.728 115 V CA 2.206 64.497 62.300 -0.015 0.000 0.658 115 V CB -1.323 30.488 31.823 -0.021 0.000 0.684 115 V HN 1.138 nan 8.190 nan 0.000 0.399 116 T N 1.337 115.886 114.554 -0.009 0.000 3.057 116 T HA 0.080 4.430 4.350 0.000 0.000 0.254 116 T C 0.361 175.056 174.700 -0.007 0.000 1.094 116 T CA 0.961 63.057 62.100 -0.007 0.000 1.088 116 T CB 0.047 68.912 68.868 -0.004 0.000 0.934 116 T HN 0.795 nan 8.240 nan 0.000 0.497 117 D N 0.544 120.939 120.400 -0.009 0.000 2.476 117 D HA 0.616 5.256 4.640 0.000 0.000 0.251 117 D C -1.239 175.054 176.300 -0.012 0.000 1.291 117 D CA -0.369 53.626 54.000 -0.008 0.000 0.939 117 D CB 1.609 42.405 40.800 -0.006 0.000 1.221 117 D HN 0.056 nan 8.370 nan 0.000 0.567 118 I N 1.147 121.709 120.570 -0.013 0.000 3.004 118 I HA 0.469 4.639 4.170 0.000 0.000 0.305 118 I C -2.161 173.948 176.117 -0.013 0.000 1.312 118 I CA -0.681 60.609 61.300 -0.017 0.000 0.992 118 I CB 1.928 39.915 38.000 -0.023 0.000 1.282 118 I HN 0.301 nan 8.210 nan 0.000 0.449 119 L N 5.465 126.679 121.223 -0.015 0.000 2.325 119 L HA 0.738 5.078 4.340 0.000 0.000 0.281 119 L C -0.463 176.400 176.870 -0.011 0.000 1.004 119 L CA -0.373 54.461 54.840 -0.010 0.000 0.823 119 L CB 1.737 43.791 42.059 -0.007 0.000 1.236 119 L HN 0.813 nan 8.230 nan 0.000 0.415 120 T N -0.062 114.488 114.554 -0.007 0.000 2.887 120 T HA 0.816 5.166 4.350 0.000 0.000 0.292 120 T C -0.899 173.801 174.700 -0.001 0.000 1.087 120 T CA -0.918 61.179 62.100 -0.005 0.000 1.009 120 T CB 2.795 71.660 68.868 -0.006 0.000 1.203 120 T HN 0.369 nan 8.240 nan 0.000 0.518 121 K N 0.377 120.779 120.400 0.002 0.000 2.580 121 K HA 0.335 4.655 4.320 0.000 0.000 0.258 121 K C -1.579 175.025 176.600 0.008 0.000 0.936 121 K CA -0.248 56.042 56.287 0.005 0.000 0.852 121 K CB 1.690 34.193 32.500 0.005 0.000 1.329 121 K HN 0.791 nan 8.250 nan 0.000 0.430 122 E N 3.999 124.204 120.200 0.009 0.000 2.283 122 E HA 0.448 4.798 4.350 0.000 0.000 0.278 122 E C -0.362 176.245 176.600 0.011 0.000 1.027 122 E CA -0.627 55.780 56.400 0.013 0.000 0.843 122 E CB 1.185 30.893 29.700 0.013 0.000 1.062 122 E HN 0.376 nan 8.360 nan 0.000 0.401 123 L N 0.976 122.207 121.223 0.013 0.000 2.303 123 L HA 0.564 4.904 4.340 0.000 0.000 0.256 123 L C 0.883 177.759 176.870 0.009 0.000 1.034 123 L CA -0.713 54.133 54.840 0.010 0.000 0.832 123 L CB 1.657 43.723 42.059 0.011 0.000 1.403 123 L HN 0.856 nan 8.230 nan 0.000 0.419 124 G N 0.569 109.371 108.800 0.005 0.000 2.594 124 G HA2 -0.326 3.634 3.960 0.000 0.000 0.297 124 G HA3 -0.326 3.634 3.960 0.000 0.000 0.297 124 G C 0.122 175.021 174.900 -0.002 0.000 1.273 124 G CA 0.192 45.292 45.100 -0.000 0.000 0.974 124 G HN 0.727 nan 8.290 nan 0.000 0.552 125 S N 0.239 115.935 115.700 -0.007 0.000 2.555 125 S HA 0.231 4.701 4.470 0.000 0.000 0.293 125 S C 1.467 176.066 174.600 -0.002 0.000 1.248 125 S CA 0.602 58.795 58.200 -0.011 0.000 1.096 125 S CB 0.083 63.268 63.200 -0.025 0.000 0.881 125 S HN 0.568 nan 8.310 nan 0.000 0.498 126 R N 3.417 123.916 120.500 -0.002 0.000 2.391 126 R HA 0.112 4.452 4.340 0.000 0.000 0.249 126 R C 0.533 176.834 176.300 0.003 0.000 0.957 126 R CA -0.262 55.841 56.100 0.004 0.000 1.093 126 R CB -0.108 30.195 30.300 0.005 0.000 1.156 126 R HN 0.601 nan 8.270 nan 0.000 0.526 127 N N 1.702 120.398 118.700 -0.006 0.000 2.458 127 N HA -0.032 4.708 4.740 0.000 0.000 0.258 127 N C -1.925 173.581 175.510 -0.006 0.000 1.219 127 N CA -1.180 51.862 53.050 -0.014 0.000 0.902 127 N CB 1.324 39.788 38.487 -0.038 0.000 1.076 127 N HN -0.133 nan 8.380 nan 0.000 0.455 128 P HA -0.078 nan 4.420 nan 0.000 0.208 128 P C 1.596 178.898 177.300 0.003 0.000 1.195 128 P CA 1.246 64.359 63.100 0.021 0.000 0.927 128 P CB 0.123 31.849 31.700 0.043 0.000 0.778 129 I N -0.832 119.714 120.570 -0.040 0.000 2.285 129 I HA -0.347 3.823 4.170 0.000 0.000 0.253 129 I C 1.842 177.815 176.117 -0.239 0.000 1.104 129 I CA 1.612 62.814 61.300 -0.164 0.000 1.372 129 I CB -0.634 37.163 38.000 -0.339 0.000 1.057 129 I HN 0.109 nan 8.210 nan 0.000 0.431 130 N N 0.160 118.790 118.700 -0.117 0.000 2.349 130 N HA 0.025 4.765 4.740 0.000 0.000 0.180 130 N C 1.931 177.501 175.510 0.100 0.000 1.024 130 N CA 0.614 53.672 53.050 0.012 0.000 0.869 130 N CB 0.084 38.586 38.487 0.026 0.000 1.022 130 N HN 0.172 nan 8.380 nan 0.000 0.433 131 I N 2.264 122.868 120.570 0.056 0.000 2.399 131 I HA -0.214 3.956 4.170 0.000 0.000 0.254 131 I C 2.191 178.344 176.117 0.060 0.000 1.146 131 I CA 0.661 61.996 61.300 0.058 0.000 1.412 131 I CB -0.982 37.040 38.000 0.037 0.000 1.076 131 I HN 0.004 nan 8.210 nan 0.000 0.432 132 A N 0.199 123.065 122.820 0.076 0.000 1.821 132 A HA -0.225 4.095 4.320 0.000 0.000 0.215 132 A C 2.055 179.708 177.584 0.114 0.000 1.214 132 A CA 1.137 53.239 52.037 0.109 0.000 0.608 132 A CB -1.275 17.832 19.000 0.177 0.000 0.862 132 A HN 0.332 nan 8.150 nan 0.000 0.448 133 Y N 0.428 120.615 120.300 -0.188 0.000 2.348 133 Y HA -0.184 4.366 4.550 0.000 0.000 0.285 133 Y C 2.788 178.388 175.900 -0.500 0.000 1.173 133 Y CA 0.319 58.147 58.100 -0.454 0.000 1.263 133 Y CB -1.093 36.830 38.460 -0.895 0.000 0.974 133 Y HN 0.354 nan 8.280 nan 0.000 0.547 134 A N -0.881 121.888 122.820 -0.085 0.000 1.872 134 A HA -0.145 4.175 4.320 0.000 0.000 0.214 134 A C 2.408 179.975 177.584 -0.029 0.000 1.187 134 A CA 1.963 53.988 52.037 -0.020 0.000 0.614 134 A CB -1.109 17.944 19.000 0.089 0.000 0.826 134 A HN 0.367 nan 8.150 nan 0.000 0.442 135 T N 0.270 114.814 114.554 -0.017 0.000 2.684 135 T HA -0.168 4.182 4.350 0.000 0.000 0.267 135 T C 2.039 176.711 174.700 -0.047 0.000 1.036 135 T CA 1.760 63.847 62.100 -0.023 0.000 1.148 135 T CB -0.298 68.562 68.868 -0.013 0.000 0.863 135 T HN 0.274 nan 8.240 nan 0.000 0.436 136 M N 1.166 120.721 119.600 -0.075 0.000 2.126 136 M HA -0.057 4.423 4.480 0.000 0.000 0.259 136 M C 2.330 178.578 176.300 -0.088 0.000 1.073 136 M CA 1.556 56.798 55.300 -0.097 0.000 1.103 136 M CB -1.321 31.186 32.600 -0.154 0.000 1.284 136 M HN 0.155 nan 8.290 nan 0.000 0.420 137 E N 0.135 120.267 120.200 -0.113 0.000 2.219 137 E HA -0.126 4.224 4.350 0.000 0.000 0.198 137 E C 1.987 178.571 176.600 -0.027 0.000 0.998 137 E CA 1.325 57.682 56.400 -0.071 0.000 0.818 137 E CB -0.201 29.453 29.700 -0.076 0.000 0.741 137 E HN 0.504 nan 8.360 nan 0.000 0.477 138 A N 0.874 123.678 122.820 -0.027 0.000 1.855 138 A HA -0.122 4.198 4.320 0.000 0.000 0.215 138 A C 2.364 179.936 177.584 -0.019 0.000 1.191 138 A CA 0.939 52.970 52.037 -0.010 0.000 0.613 138 A CB -0.666 18.326 19.000 -0.014 0.000 0.829 138 A HN 0.173 nan 8.150 nan 0.000 0.442 139 L N -1.018 120.185 121.223 -0.033 0.000 1.994 139 L HA -0.170 4.170 4.340 0.000 0.000 0.208 139 L C 2.765 179.625 176.870 -0.017 0.000 1.071 139 L CA 1.725 56.544 54.840 -0.035 0.000 0.745 139 L CB -0.535 41.500 42.059 -0.039 0.000 0.892 139 L HN 0.460 nan 8.230 nan 0.000 0.431 140 R N 0.384 120.872 120.500 -0.020 0.000 2.185 140 R HA -0.229 4.111 4.340 0.000 0.000 0.247 140 R C 1.799 178.108 176.300 0.014 0.000 1.159 140 R CA 1.573 57.668 56.100 -0.010 0.000 0.988 140 R CB -0.069 30.215 30.300 -0.026 0.000 0.871 140 R HN 0.527 nan 8.270 nan 0.000 0.458 141 Q N 0.058 119.875 119.800 0.029 0.000 2.360 141 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 141 Q C -0.066 176.011 176.000 0.129 0.000 0.915 141 Q CA -0.274 55.568 55.803 0.065 0.000 0.943 141 Q CB 0.435 29.215 28.738 0.070 0.000 1.064 141 Q HN 0.318 nan 8.270 nan 0.000 0.511 142 L N 1.874 123.159 121.223 0.104 0.000 2.456 142 L HA 0.098 4.438 4.340 0.000 0.000 0.272 142 L C 0.261 177.262 176.870 0.218 0.000 1.189 142 L CA 0.377 55.321 54.840 0.175 0.000 0.846 142 L CB 0.273 42.343 42.059 0.019 0.000 1.111 142 L HN 0.021 nan 8.230 nan 0.000 0.475 143 R N 0.860 121.574 120.500 0.357 0.000 2.698 143 R HA 0.517 4.857 4.340 0.000 0.000 0.275 143 R C -0.690 175.696 176.300 0.143 0.000 1.001 143 R CA -0.728 55.459 56.100 0.144 0.000 0.896 143 R CB 2.025 32.331 30.300 0.012 0.000 1.218 143 R HN 0.689 nan 8.270 nan 0.000 0.462 144 T N -2.375 112.222 114.554 0.072 0.000 2.950 144 T HA 0.297 4.647 4.350 0.000 0.000 0.288 144 T C 1.169 175.887 174.700 0.029 0.000 1.035 144 T CA -0.951 61.184 62.100 0.059 0.000 1.028 144 T CB 2.278 71.172 68.868 0.042 0.000 1.109 144 T HN 0.547 nan 8.240 nan 0.000 0.514 145 K N 0.710 121.125 120.400 0.025 0.000 2.089 145 K HA -0.178 4.142 4.320 0.000 0.000 0.210 145 K C 2.127 178.731 176.600 0.007 0.000 1.048 145 K CA 1.749 58.042 56.287 0.011 0.000 0.926 145 K CB -0.953 31.555 32.500 0.012 0.000 0.714 145 K HN 0.705 nan 8.250 nan 0.000 0.448 146 A N 2.388 125.215 122.820 0.011 0.000 2.021 146 A HA -0.270 4.050 4.320 0.000 0.000 0.206 146 A C 1.720 179.308 177.584 0.006 0.000 1.210 146 A CA 2.380 54.422 52.037 0.009 0.000 0.733 146 A CB -1.446 17.561 19.000 0.012 0.000 0.839 146 A HN 0.725 nan 8.150 nan 0.000 0.495 147 D N -0.406 119.999 120.400 0.008 0.000 2.357 147 D HA -0.099 4.541 4.640 0.000 0.000 0.216 147 D C 1.472 177.770 176.300 -0.002 0.000 0.973 147 D CA 1.340 55.343 54.000 0.005 0.000 0.912 147 D CB -0.811 39.995 40.800 0.010 0.000 0.900 147 D HN 0.173 nan 8.370 nan 0.000 0.501 148 V N 0.489 120.400 119.914 -0.006 0.000 2.346 148 V HA -0.158 3.962 4.120 0.000 0.000 0.244 148 V C 2.485 178.570 176.094 -0.015 0.000 1.037 148 V CA 1.570 63.858 62.300 -0.020 0.000 1.029 148 V CB -0.428 31.376 31.823 -0.031 0.000 0.663 148 V HN 0.146 nan 8.190 nan 0.000 0.454 149 E N 0.078 120.273 120.200 -0.009 0.000 2.077 149 E HA -0.258 4.092 4.350 0.000 0.000 0.193 149 E C 2.378 178.975 176.600 -0.005 0.000 0.989 149 E CA 1.168 57.564 56.400 -0.007 0.000 0.800 149 E CB -0.238 29.460 29.700 -0.003 0.000 0.746 149 E HN 0.383 nan 8.360 nan 0.000 0.452 150 R N 0.906 121.404 120.500 -0.003 0.000 2.261 150 R HA -0.165 4.175 4.340 0.000 0.000 0.236 150 R C 1.922 178.220 176.300 -0.003 0.000 1.141 150 R CA 0.830 56.929 56.100 -0.002 0.000 1.001 150 R CB -0.026 30.274 30.300 0.000 0.000 0.866 150 R HN 0.190 nan 8.270 nan 0.000 0.468 151 L N -0.473 120.746 121.223 -0.006 0.000 2.121 151 L HA 0.054 4.394 4.340 0.000 0.000 0.200 151 L C 1.658 178.523 176.870 -0.007 0.000 1.077 151 L CA 0.581 55.417 54.840 -0.007 0.000 0.766 151 L CB -0.318 41.735 42.059 -0.011 0.000 0.931 151 L HN 0.029 nan 8.230 nan 0.000 0.452 152 R N 1.656 122.150 120.500 -0.009 0.000 2.858 152 R HA -0.063 4.277 4.340 0.000 0.000 0.228 152 R C 0.724 177.020 176.300 -0.006 0.000 1.471 152 R CA 0.252 56.347 56.100 -0.009 0.000 1.342 152 R CB -0.209 30.084 30.300 -0.011 0.000 1.152 152 R HN 0.372 nan 8.270 nan 0.000 0.521 153 K N -1.956 118.441 120.400 -0.004 0.000 2.440 153 K HA 0.289 4.609 4.320 0.000 0.000 0.207 153 K C 1.098 177.697 176.600 -0.002 0.000 1.112 153 K CA 0.330 56.616 56.287 -0.003 0.000 1.036 153 K CB 0.708 33.207 32.500 -0.002 0.000 0.935 153 K HN 0.055 nan 8.250 nan 0.000 0.564 154 G N 0.808 109.606 108.800 -0.002 0.000 4.886 154 G HA2 -0.445 3.515 3.960 0.000 0.000 0.305 154 G HA3 -0.445 3.515 3.960 0.000 0.000 0.305 154 G C 0.254 175.153 174.900 -0.001 0.000 1.483 154 G CA 0.350 45.449 45.100 -0.002 0.000 1.029 154 G HN 0.469 nan 8.290 nan 0.000 0.746 155 E N 0.000 120.200 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.400 56.400 0.000 0.000 0.976 155 E CB 0.000 29.700 29.700 0.000 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440