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 2q50_1_A DATA FIRST_RESID 6 DATA SEQUENCE LXKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTXSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKXK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTX DATA SEQUENCE SLLAANNLLA GLRGEPXPSE L 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.784 176.870 -0.143 0.000 1.165 6 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 6 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 9 V N 3.841 123.849 119.914 0.157 0.000 2.623 9 V HA 0.507 4.628 4.120 0.001 0.000 0.304 9 V C -1.289 174.941 176.094 0.226 0.000 1.054 9 V CA -0.777 61.619 62.300 0.161 0.000 0.882 9 V CB 1.499 33.379 31.823 0.094 0.000 1.002 9 V HN 0.665 nan 8.190 nan 0.000 0.424 10 F N 5.368 125.353 119.950 0.058 0.000 2.426 10 F HA 0.749 5.276 4.527 0.001 0.000 0.348 10 F C -0.276 175.559 175.800 0.058 0.000 1.124 10 F CA -0.733 57.301 58.000 0.057 0.000 1.008 10 F CB 1.711 40.736 39.000 0.042 0.000 1.139 10 F HN 0.273 nan 8.300 nan 0.000 0.452 11 V N 4.974 124.566 119.914 -0.536 0.000 2.370 11 V HA 0.182 4.302 4.120 0.001 0.000 0.283 11 V C 0.789 176.501 176.094 -0.637 0.000 1.023 11 V CA -0.253 61.816 62.300 -0.385 0.000 0.857 11 V CB 1.124 32.834 31.823 -0.189 0.000 0.985 11 V HN 0.857 nan 8.190 nan 0.000 0.443 12 T N 1.429 115.757 114.554 -0.375 0.000 3.215 12 T HA 0.219 4.569 4.350 0.001 0.000 0.254 12 T C 0.481 175.176 174.700 -0.010 0.000 1.149 12 T CA 0.203 62.158 62.100 -0.242 0.000 1.042 12 T CB -0.094 68.728 68.868 -0.078 0.000 0.966 12 T HN 0.568 nan 8.240 nan 0.000 0.534 13 R N -0.259 120.263 120.500 0.036 0.000 2.829 13 R HA 0.426 4.767 4.340 0.001 0.000 0.283 13 R C -1.707 174.624 176.300 0.051 0.000 1.013 13 R CA -0.780 55.409 56.100 0.148 0.000 0.848 13 R CB 0.870 31.231 30.300 0.101 0.000 1.291 13 R HN 0.208 nan 8.270 nan 0.000 0.496 14 R N 2.946 123.470 120.500 0.040 0.000 2.442 14 R HA 0.471 4.812 4.340 0.001 0.000 0.291 14 R C -0.107 176.195 176.300 0.003 0.000 1.069 14 R CA -0.152 55.948 56.100 -0.000 0.000 1.022 14 R CB 0.131 30.421 30.300 -0.017 0.000 0.976 14 R HN 0.558 nan 8.270 nan 0.000 0.443 15 I N 0.909 121.476 120.570 -0.005 0.000 2.957 15 I HA 0.626 4.796 4.170 0.001 0.000 0.310 15 I C -2.422 173.695 176.117 0.000 0.000 1.063 15 I CA -3.560 57.739 61.300 -0.002 0.000 1.033 15 I CB 2.132 40.130 38.000 -0.005 0.000 1.230 15 I HN 0.477 nan 8.210 nan 0.000 0.447 16 P HA 0.021 nan 4.420 nan 0.000 0.261 16 P C 0.616 177.918 177.300 0.004 0.000 1.183 16 P CA 0.469 63.575 63.100 0.010 0.000 0.761 16 P CB 0.927 32.637 31.700 0.018 0.000 0.785 17 A N 5.018 127.839 122.820 0.000 0.000 1.883 17 A HA -0.366 3.954 4.320 0.001 0.000 0.226 17 A C 1.914 179.496 177.584 -0.003 0.000 1.512 17 A CA 2.434 54.469 52.037 -0.004 0.000 0.738 17 A CB -1.551 17.444 19.000 -0.008 0.000 0.848 17 A HN 0.674 nan 8.150 nan 0.000 0.477 18 E N -1.300 118.899 120.200 -0.002 0.000 2.169 18 E HA -0.224 4.126 4.350 0.001 0.000 0.202 18 E C 2.006 178.606 176.600 0.001 0.000 1.016 18 E CA 1.025 57.424 56.400 -0.001 0.000 0.817 18 E CB -0.482 29.219 29.700 0.001 0.000 0.736 18 E HN 0.705 nan 8.360 nan 0.000 0.462 19 G N 1.526 110.328 108.800 0.002 0.000 2.408 19 G HA2 -0.252 3.708 3.960 0.001 0.000 0.215 19 G HA3 -0.252 3.708 3.960 0.001 0.000 0.215 19 G C 1.554 176.454 174.900 0.001 0.000 1.156 19 G CA 0.682 45.783 45.100 0.003 0.000 0.793 19 G HN 0.241 nan 8.290 nan 0.000 0.535 20 R N 0.200 120.699 120.500 -0.002 0.000 2.066 20 R HA 0.042 4.383 4.340 0.001 0.000 0.232 20 R C 2.241 178.540 176.300 -0.003 0.000 1.131 20 R CA 1.477 57.575 56.100 -0.004 0.000 0.955 20 R CB -0.968 29.327 30.300 -0.008 0.000 0.851 20 R HN 0.141 nan 8.270 nan 0.000 0.432 21 V N 2.238 122.151 119.914 -0.003 0.000 2.255 21 V HA -0.289 3.832 4.120 0.001 0.000 0.247 21 V C 2.881 178.975 176.094 0.000 0.000 1.051 21 V CA 2.120 64.419 62.300 -0.002 0.000 1.018 21 V CB -1.079 30.742 31.823 -0.003 0.000 0.641 21 V HN 0.609 nan 8.190 nan 0.000 0.445 22 A N 0.042 122.863 122.820 0.001 0.000 1.896 22 A HA -0.282 4.039 4.320 0.001 0.000 0.220 22 A C 2.237 179.823 177.584 0.004 0.000 1.206 22 A CA 2.552 54.591 52.037 0.003 0.000 0.647 22 A CB -0.820 18.182 19.000 0.004 0.000 0.828 22 A HN 0.521 nan 8.150 nan 0.000 0.455 23 L N -1.144 120.082 121.223 0.005 0.000 2.042 23 L HA -0.220 4.121 4.340 0.001 0.000 0.210 23 L C 3.002 179.876 176.870 0.006 0.000 1.076 23 L CA 1.147 55.992 54.840 0.007 0.000 0.749 23 L CB -0.568 41.495 42.059 0.007 0.000 0.893 23 L HN 0.478 nan 8.230 nan 0.000 0.432 24 A N -0.699 122.123 122.820 0.004 0.000 2.121 24 A HA -0.114 4.206 4.320 0.001 0.000 0.218 24 A C 2.290 179.875 177.584 0.002 0.000 1.154 24 A CA 0.945 52.984 52.037 0.003 0.000 0.679 24 A CB -0.274 18.727 19.000 0.001 0.000 0.795 24 A HN 0.244 nan 8.150 nan 0.000 0.458 25 R N 0.009 120.510 120.500 0.002 0.000 2.080 25 R HA 0.141 4.481 4.340 0.001 0.000 0.222 25 R C 1.275 177.575 176.300 0.001 0.000 1.107 25 R CA 0.837 56.938 56.100 0.001 0.000 0.980 25 R CB -1.349 28.951 30.300 0.001 0.000 0.879 25 R HN 0.387 nan 8.270 nan 0.000 0.439 26 A N 1.948 124.769 122.820 0.002 0.000 2.569 26 A HA 0.221 4.542 4.320 0.001 0.000 0.288 26 A C 1.538 179.121 177.584 -0.001 0.000 1.326 26 A CA 0.685 52.722 52.037 0.001 0.000 0.978 26 A CB -0.294 18.708 19.000 0.003 0.000 1.054 26 A HN 0.389 nan 8.150 nan 0.000 0.558 27 A N 2.981 125.800 122.820 -0.002 0.000 1.917 27 A HA -0.227 4.094 4.320 0.001 0.000 0.219 27 A C 1.772 179.352 177.584 -0.007 0.000 1.182 27 A CA 1.837 53.872 52.037 -0.003 0.000 0.633 27 A CB -0.456 18.542 19.000 -0.003 0.000 0.819 27 A HN 0.887 nan 8.150 nan 0.000 0.448 28 D N -1.033 119.361 120.400 -0.010 0.000 2.403 28 D HA -0.046 4.595 4.640 0.001 0.000 0.227 28 D C 0.283 176.569 176.300 -0.023 0.000 0.995 28 D CA 0.485 54.474 54.000 -0.018 0.000 0.928 28 D CB -0.820 39.969 40.800 -0.018 0.000 0.887 28 D HN 0.327 nan 8.370 nan 0.000 0.529 29 C N 0.412 119.704 119.300 -0.013 0.000 2.411 29 C HA 0.448 4.909 4.460 0.001 0.000 0.330 29 C C 0.526 175.516 174.990 0.000 0.000 1.224 29 C CA -0.729 58.284 59.018 -0.008 0.000 1.770 29 C CB 1.376 29.118 27.740 0.003 0.000 2.297 29 C HN 0.181 nan 8.230 nan 0.000 0.507 30 E N 1.320 121.524 120.200 0.007 0.000 3.582 30 E HA 0.301 4.652 4.350 0.001 0.000 0.217 30 E C -0.442 176.184 176.600 0.043 0.000 1.092 30 E CA -0.169 56.244 56.400 0.021 0.000 1.365 30 E CB 0.017 29.727 29.700 0.018 0.000 1.278 30 E HN 0.503 nan 8.360 nan 0.000 0.439 31 V N 1.552 121.489 119.914 0.039 0.000 2.678 31 V HA -0.113 4.008 4.120 0.001 0.000 0.304 31 V C 0.671 176.806 176.094 0.068 0.000 1.086 31 V CA 0.894 63.224 62.300 0.049 0.000 1.246 31 V CB 0.282 32.120 31.823 0.027 0.000 0.861 31 V HN 0.452 nan 8.190 nan 0.000 0.491 32 E N 3.864 124.128 120.200 0.108 0.000 2.199 32 E HA 0.549 4.899 4.350 0.001 0.000 0.269 32 E C -0.607 176.027 176.600 0.057 0.000 0.899 32 E CA -0.645 55.850 56.400 0.158 0.000 0.772 32 E CB 1.731 31.617 29.700 0.310 0.000 1.155 32 E HN 0.790 nan 8.360 nan 0.000 0.408 33 Q N 4.310 124.129 119.800 0.031 0.000 2.389 33 Q HA 0.181 4.521 4.340 0.001 0.000 0.277 33 Q C -1.615 174.404 176.000 0.032 0.000 1.082 33 Q CA -0.862 54.887 55.803 -0.091 0.000 0.810 33 Q CB 1.394 30.099 28.738 -0.056 0.000 1.374 33 Q HN 0.734 nan 8.270 nan 0.000 0.422 34 W N 5.664 126.809 121.300 -0.259 0.000 2.416 34 W HA 0.180 4.840 4.660 0.001 0.000 0.318 34 W C -0.956 175.530 176.519 -0.055 0.000 1.150 34 W CA -0.329 56.960 57.345 -0.094 0.000 1.392 34 W CB 0.828 30.225 29.460 -0.105 0.000 1.311 34 W HN 0.690 nan 8.180 nan 0.000 0.436 35 D N 4.915 125.113 120.400 -0.336 0.000 2.441 35 D HA 0.093 4.733 4.640 0.001 0.000 0.243 35 D C -0.398 175.579 176.300 -0.538 0.000 1.257 35 D CA 1.099 54.887 54.000 -0.353 0.000 1.027 35 D CB 0.525 41.172 40.800 -0.255 0.000 1.084 35 D HN 0.282 nan 8.370 nan 0.000 0.514 36 S N 1.486 116.946 115.700 -0.400 0.000 2.712 36 S HA 0.039 4.509 4.470 0.001 0.000 0.279 36 S C -0.577 173.980 174.600 -0.072 0.000 1.025 36 S CA -0.664 57.359 58.200 -0.296 0.000 0.861 36 S CB 0.822 63.725 63.200 -0.495 0.000 1.091 36 S HN 0.125 nan 8.310 nan 0.000 0.457 37 D N 1.022 121.410 120.400 -0.019 0.000 2.360 37 D HA 0.185 4.826 4.640 0.001 0.000 0.210 37 D C 0.027 176.374 176.300 0.079 0.000 1.047 37 D CA 0.343 54.363 54.000 0.033 0.000 0.854 37 D CB 0.322 41.129 40.800 0.011 0.000 0.936 37 D HN 0.418 nan 8.370 nan 0.000 0.514 38 E N 1.858 122.125 120.200 0.111 0.000 2.349 38 E HA 0.211 4.562 4.350 0.001 0.000 0.265 38 E C -2.169 174.589 176.600 0.262 0.000 1.064 38 E CA -2.022 54.471 56.400 0.155 0.000 0.886 38 E CB 0.546 30.335 29.700 0.148 0.000 1.036 38 E HN 0.064 nan 8.360 nan 0.000 0.413 39 P HA 0.121 nan 4.420 nan 0.000 0.271 39 P C 0.024 177.405 177.300 0.136 0.000 1.216 39 P CA -0.072 63.107 63.100 0.132 0.000 0.771 39 P CB 0.704 32.442 31.700 0.063 0.000 0.864 40 I N 4.987 125.508 120.570 -0.081 0.000 2.416 40 I HA 0.198 4.369 4.170 0.001 0.000 0.288 40 I C -2.004 173.958 176.117 -0.258 0.000 1.051 40 I CA -2.551 58.478 61.300 -0.451 0.000 1.375 40 I CB 0.755 37.944 38.000 -1.352 0.000 1.407 40 I HN 0.245 nan 8.210 nan 0.000 0.516 41 P HA -0.002 nan 4.420 nan 0.000 0.270 41 P C 0.164 177.395 177.300 -0.115 0.000 1.221 41 P CA -0.007 63.047 63.100 -0.078 0.000 0.788 41 P CB 0.605 32.291 31.700 -0.024 0.000 0.904 42 A N 1.640 124.425 122.820 -0.058 0.000 1.933 42 A HA -0.205 4.116 4.320 0.001 0.000 0.218 42 A C 2.061 179.600 177.584 -0.075 0.000 1.175 42 A CA 1.718 53.722 52.037 -0.055 0.000 0.628 42 A CB -0.963 18.025 19.000 -0.019 0.000 0.814 42 A HN 0.619 nan 8.150 nan 0.000 0.444 43 K N -0.256 120.107 120.400 -0.062 0.000 1.978 43 K HA -0.212 4.108 4.320 0.001 0.000 0.214 43 K C 1.770 178.316 176.600 -0.090 0.000 1.049 43 K CA 1.745 57.997 56.287 -0.058 0.000 0.939 43 K CB -0.224 32.260 32.500 -0.028 0.000 0.721 43 K HN 0.354 nan 8.250 nan 0.000 0.441 44 E N 1.041 121.172 120.200 -0.114 0.000 2.160 44 E HA -0.201 4.149 4.350 0.001 0.000 0.195 44 E C 2.002 178.471 176.600 -0.218 0.000 0.991 44 E CA 0.689 56.999 56.400 -0.150 0.000 0.810 44 E CB -0.417 29.146 29.700 -0.227 0.000 0.742 44 E HN 0.288 nan 8.360 nan 0.000 0.466 45 L N 1.662 122.753 121.223 -0.220 0.000 1.994 45 L HA -0.150 4.191 4.340 0.001 0.000 0.208 45 L C 1.912 178.658 176.870 -0.207 0.000 1.071 45 L CA 1.909 56.642 54.840 -0.178 0.000 0.745 45 L CB -0.487 41.505 42.059 -0.113 0.000 0.892 45 L HN 0.004 nan 8.230 nan 0.000 0.431 46 E N -0.866 119.243 120.200 -0.152 0.000 2.268 46 E HA -0.214 4.136 4.350 0.001 0.000 0.195 46 E C 2.019 178.521 176.600 -0.163 0.000 0.995 46 E CA 0.664 56.980 56.400 -0.140 0.000 0.836 46 E CB -0.093 29.549 29.700 -0.098 0.000 0.763 46 E HN 0.407 nan 8.360 nan 0.000 0.491 47 R N -0.075 120.323 120.500 -0.170 0.000 2.317 47 R HA 0.019 4.360 4.340 0.001 0.000 0.208 47 R C 1.598 177.747 176.300 -0.252 0.000 0.914 47 R CA 0.538 56.545 56.100 -0.155 0.000 1.060 47 R CB 0.317 30.562 30.300 -0.091 0.000 1.015 47 R HN 0.134 nan 8.270 nan 0.000 0.498 48 G N -0.355 108.177 108.800 -0.446 0.000 2.747 48 G HA2 -0.030 3.930 3.960 0.001 0.000 0.202 48 G HA3 -0.030 3.930 3.960 0.001 0.000 0.202 48 G C 0.914 175.119 174.900 -1.159 0.000 1.090 48 G CA 0.340 44.856 45.100 -0.973 0.000 0.779 48 G HN 0.201 nan 8.290 nan 0.000 0.535 49 V N -0.777 118.731 119.914 -0.677 0.000 3.563 49 V HA 0.652 4.773 4.120 0.001 0.000 0.299 49 V C 1.050 177.017 176.094 -0.211 0.000 1.290 49 V CA -0.443 61.643 62.300 -0.358 0.000 1.201 49 V CB -0.812 30.916 31.823 -0.159 0.000 1.045 49 V HN 0.341 nan 8.190 nan 0.000 0.425 50 A N 0.910 123.597 122.820 -0.222 0.000 2.491 50 A HA 0.534 4.854 4.320 0.001 0.000 0.261 50 A C 1.719 179.246 177.584 -0.095 0.000 1.101 50 A CA 0.752 52.707 52.037 -0.136 0.000 0.772 50 A CB -0.597 18.332 19.000 -0.119 0.000 1.043 50 A HN 1.820 nan 8.150 nan 0.000 0.501 51 G N 1.999 110.745 108.800 -0.090 0.000 2.435 51 G HA2 0.022 3.982 3.960 0.001 0.000 0.245 51 G HA3 0.022 3.982 3.960 0.001 0.000 0.245 51 G C 0.952 175.791 174.900 -0.101 0.000 1.073 51 G CA 0.675 45.722 45.100 -0.088 0.000 0.638 51 G HN 2.392 nan 8.290 nan 0.000 0.521 52 A N -0.009 122.805 122.820 -0.010 0.000 2.624 52 A HA 0.351 4.671 4.320 0.001 0.000 0.231 52 A C 0.930 178.533 177.584 0.031 0.000 1.034 52 A CA 1.873 53.971 52.037 0.103 0.000 0.754 52 A CB -0.048 19.015 19.000 0.105 0.000 0.953 52 A HN 0.807 nan 8.150 nan 0.000 0.509 53 H N 0.652 119.742 119.070 0.034 0.000 2.582 53 H HA 0.363 4.919 4.556 0.001 0.000 0.269 53 H C 1.116 176.464 175.328 0.033 0.000 0.962 53 H CA 0.811 56.874 56.048 0.025 0.000 1.230 53 H CB 0.468 30.244 29.762 0.023 0.000 1.445 53 H HN 0.796 nan 8.280 nan 0.000 0.528 54 G N 0.230 109.137 108.800 0.179 0.000 2.662 54 G HA2 0.497 4.458 3.960 0.001 0.000 0.302 54 G HA3 0.497 4.458 3.960 0.001 0.000 0.302 54 G C -1.806 173.172 174.900 0.130 0.000 1.389 54 G CA -0.585 44.589 45.100 0.123 0.000 0.998 54 G HN 0.106 nan 8.290 nan 0.000 0.502 55 L N 2.170 123.458 121.223 0.107 0.000 2.381 55 L HA 0.732 5.073 4.340 0.001 0.000 0.274 55 L C -1.075 175.849 176.870 0.091 0.000 0.988 55 L CA -0.924 53.993 54.840 0.127 0.000 0.824 55 L CB 1.853 43.984 42.059 0.120 0.000 1.263 55 L HN 0.487 nan 8.230 nan 0.000 0.410 56 L N 6.433 127.699 121.223 0.071 0.000 2.295 56 L HA 0.543 4.884 4.340 0.001 0.000 0.281 56 L C -0.046 176.847 176.870 0.039 0.000 1.018 56 L CA -0.457 54.412 54.840 0.047 0.000 0.841 56 L CB 0.699 42.770 42.059 0.020 0.000 1.218 56 L HN 1.017 nan 8.230 nan 0.000 0.424 57 C N 4.217 123.562 119.300 0.076 0.000 2.662 57 C HA 0.829 5.289 4.460 0.001 0.000 0.408 57 C C -0.248 174.776 174.990 0.056 0.000 2.199 57 C CA -0.860 58.208 59.018 0.083 0.000 1.790 57 C CB 1.041 28.873 27.740 0.153 0.000 2.162 57 C HN 0.807 nan 8.230 nan 0.000 0.448 58 L N -0.522 120.715 121.223 0.023 0.000 2.622 58 L HA 0.311 4.651 4.340 0.001 0.000 0.258 58 L C 0.439 177.156 176.870 -0.255 0.000 0.996 58 L CA -0.877 53.908 54.840 -0.092 0.000 0.858 58 L CB 1.703 43.724 42.059 -0.063 0.000 1.449 58 L HN 0.575 nan 8.230 nan 0.000 0.411 59 L N 0.771 121.755 121.223 -0.397 0.000 2.054 59 L HA -0.289 4.052 4.340 0.001 0.000 0.220 59 L C 2.677 179.419 176.870 -0.213 0.000 1.081 59 L CA 2.581 57.147 54.840 -0.458 0.000 0.780 59 L CB -1.228 40.646 42.059 -0.307 0.000 0.893 59 L HN 0.954 nan 8.230 nan 0.000 0.438 60 S N -1.412 114.219 115.700 -0.115 0.000 2.370 60 S HA -0.139 4.332 4.470 0.001 0.000 0.226 60 S C 0.738 175.350 174.600 0.020 0.000 1.033 60 S CA 0.748 58.928 58.200 -0.034 0.000 1.011 60 S CB -0.748 62.441 63.200 -0.020 0.000 0.852 60 S HN 0.471 nan 8.310 nan 0.000 0.457 61 D N 2.367 122.788 120.400 0.034 0.000 2.368 61 D HA -0.010 4.631 4.640 0.001 0.000 0.268 61 D C -0.223 176.205 176.300 0.212 0.000 1.298 61 D CA 0.408 54.466 54.000 0.096 0.000 0.938 61 D CB -0.196 40.657 40.800 0.088 0.000 1.101 61 D HN 0.605 nan 8.370 nan 0.000 0.509 62 H N 2.430 121.537 119.070 0.062 0.000 3.157 62 H HA 0.171 4.727 4.556 0.001 0.000 0.260 62 H C -0.335 175.019 175.328 0.043 0.000 1.232 62 H CA -0.651 55.438 56.048 0.068 0.000 1.488 62 H CB 0.389 30.172 29.762 0.036 0.000 1.548 62 H HN 0.040 nan 8.280 nan 0.000 0.487 63 V N 7.625 127.589 119.914 0.083 0.000 2.096 63 V HA -0.029 4.091 4.120 0.001 0.000 0.259 63 V C 0.540 176.524 176.094 -0.183 0.000 1.420 63 V CA -0.310 61.952 62.300 -0.062 0.000 1.336 63 V CB -0.371 31.433 31.823 -0.031 0.000 1.394 63 V HN 0.788 nan 8.190 nan 0.000 0.494 64 D N 2.520 122.697 120.400 -0.371 0.000 2.507 64 D HA 0.081 4.722 4.640 0.001 0.000 0.280 64 D C 1.312 177.491 176.300 -0.203 0.000 1.219 64 D CA -0.765 53.014 54.000 -0.368 0.000 1.085 64 D CB 1.034 41.450 40.800 -0.640 0.000 1.134 64 D HN 0.126 nan 8.370 nan 0.000 0.583 65 K N -0.409 119.898 120.400 -0.156 0.000 2.211 65 K HA -0.160 4.161 4.320 0.001 0.000 0.204 65 K C 2.124 178.664 176.600 -0.099 0.000 1.047 65 K CA 0.881 57.105 56.287 -0.104 0.000 0.935 65 K CB 0.093 32.547 32.500 -0.077 0.000 0.728 65 K HN 0.273 nan 8.250 nan 0.000 0.452 66 R N 0.383 120.813 120.500 -0.118 0.000 2.070 66 R HA -0.081 4.259 4.340 0.001 0.000 0.232 66 R C 2.264 178.509 176.300 -0.093 0.000 1.138 66 R CA 1.575 57.616 56.100 -0.097 0.000 0.936 66 R CB -0.348 29.893 30.300 -0.099 0.000 0.839 66 R HN 0.180 nan 8.270 nan 0.000 0.429 67 I N 1.391 121.899 120.570 -0.104 0.000 2.423 67 I HA -0.231 3.940 4.170 0.001 0.000 0.254 67 I C 2.232 178.301 176.117 -0.080 0.000 1.151 67 I CA 1.387 62.635 61.300 -0.088 0.000 1.421 67 I CB -0.990 36.965 38.000 -0.075 0.000 1.079 67 I HN 0.226 nan 8.210 nan 0.000 0.431 68 L N 0.098 121.273 121.223 -0.081 0.000 2.056 68 L HA -0.199 4.141 4.340 0.001 0.000 0.207 68 L C 2.193 179.022 176.870 -0.068 0.000 1.078 68 L CA 1.282 56.079 54.840 -0.071 0.000 0.749 68 L CB -0.562 41.455 42.059 -0.071 0.000 0.901 68 L HN 0.185 nan 8.230 nan 0.000 0.433 69 D N 0.028 120.388 120.400 -0.068 0.000 2.183 69 D HA -0.085 4.555 4.640 0.001 0.000 0.203 69 D C 2.203 178.464 176.300 -0.066 0.000 0.969 69 D CA 1.354 55.317 54.000 -0.061 0.000 0.842 69 D CB 0.146 40.913 40.800 -0.055 0.000 0.957 69 D HN 0.291 nan 8.370 nan 0.000 0.484 70 A N 1.036 123.812 122.820 -0.074 0.000 1.929 70 A HA 0.054 4.375 4.320 0.001 0.000 0.216 70 A C 2.290 179.819 177.584 -0.091 0.000 1.176 70 A CA 1.741 53.729 52.037 -0.083 0.000 0.628 70 A CB -0.474 18.470 19.000 -0.094 0.000 0.816 70 A HN 0.211 nan 8.150 nan 0.000 0.444 71 A N -1.025 121.742 122.820 -0.088 0.000 1.858 71 A HA 0.388 4.709 4.320 0.001 0.000 0.216 71 A C 1.807 179.335 177.584 -0.094 0.000 1.190 71 A CA 1.922 53.905 52.037 -0.090 0.000 0.617 71 A CB -1.226 17.731 19.000 -0.072 0.000 0.827 71 A HN 2.206 nan 8.150 nan 0.000 0.443 72 G N -3.331 105.419 108.800 -0.083 0.000 2.685 72 G HA2 0.248 4.209 3.960 0.001 0.000 0.387 72 G HA3 0.248 4.209 3.960 0.001 0.000 0.387 72 G C 0.882 175.728 174.900 -0.090 0.000 1.324 72 G CA 0.504 45.554 45.100 -0.083 0.000 0.878 72 G HN 1.493 nan 8.290 nan 0.000 0.527 73 A N -0.317 122.452 122.820 -0.084 0.000 1.958 73 A HA -0.180 4.140 4.320 0.001 0.000 0.221 73 A C 2.309 179.828 177.584 -0.108 0.000 1.178 73 A CA 2.618 54.607 52.037 -0.079 0.000 0.642 73 A CB -0.593 18.370 19.000 -0.062 0.000 0.816 73 A HN 0.885 nan 8.150 nan 0.000 0.453 74 N N -0.392 118.198 118.700 -0.184 0.000 2.094 74 N HA -0.121 4.619 4.740 0.001 0.000 0.191 74 N C 0.662 176.041 175.510 -0.219 0.000 1.023 74 N CA 0.585 53.443 53.050 -0.320 0.000 0.857 74 N CB -0.818 37.213 38.487 -0.761 0.000 1.013 74 N HN 0.443 nan 8.380 nan 0.000 0.426 75 L N 2.615 123.745 121.223 -0.154 0.000 2.737 75 L HA -0.136 4.205 4.340 0.001 0.000 0.275 75 L C 1.323 178.176 176.870 -0.029 0.000 1.179 75 L CA 0.698 55.498 54.840 -0.066 0.000 0.970 75 L CB 0.214 42.241 42.059 -0.054 0.000 1.268 75 L HN 0.259 nan 8.230 nan 0.000 0.485 76 K N 3.438 123.845 120.400 0.011 0.000 2.436 76 K HA 0.314 4.635 4.320 0.001 0.000 0.198 76 K C -0.080 176.533 176.600 0.021 0.000 1.174 76 K CA -0.080 56.219 56.287 0.020 0.000 0.951 76 K CB 0.614 33.141 32.500 0.045 0.000 1.040 76 K HN 0.325 nan 8.250 nan 0.000 0.536 77 V N 2.139 122.072 119.914 0.032 0.000 2.711 77 V HA 0.463 4.584 4.120 0.001 0.000 0.304 77 V C -1.952 174.162 176.094 0.032 0.000 1.097 77 V CA -0.846 61.471 62.300 0.029 0.000 0.906 77 V CB 1.744 33.590 31.823 0.039 0.000 1.015 77 V HN 0.244 nan 8.190 nan 0.000 0.427 78 I N 5.816 126.396 120.570 0.016 0.000 2.355 78 I HA 0.507 4.678 4.170 0.001 0.000 0.288 78 I C 0.065 176.200 176.117 0.030 0.000 0.999 78 I CA -0.100 61.213 61.300 0.021 0.000 1.163 78 I CB 1.831 39.824 38.000 -0.011 0.000 1.316 78 I HN 0.624 nan 8.210 nan 0.000 0.454 79 S N 4.290 120.025 115.700 0.059 0.000 2.501 79 S HA 0.696 5.166 4.470 0.001 0.000 0.301 79 S C -0.452 174.212 174.600 0.107 0.000 1.096 79 S CA -0.266 57.984 58.200 0.084 0.000 1.063 79 S CB 1.661 64.908 63.200 0.079 0.000 1.042 79 S HN 0.676 nan 8.310 nan 0.000 0.494 83 V N 1.293 121.270 119.914 0.105 0.000 2.725 83 V HA 0.344 4.464 4.120 0.001 0.000 0.247 83 V C 1.333 177.585 176.094 0.264 0.000 1.058 83 V CA 1.785 64.169 62.300 0.139 0.000 1.080 83 V CB -0.541 31.308 31.823 0.044 0.000 0.713 83 V HN 1.244 nan 8.190 nan 0.000 0.465 84 G N 0.252 109.167 108.800 0.191 0.000 2.483 84 G HA2 0.407 4.367 3.960 0.001 0.000 0.248 84 G HA3 0.407 4.367 3.960 0.001 0.000 0.248 84 G C -0.057 175.011 174.900 0.279 0.000 1.248 84 G CA 0.300 45.518 45.100 0.197 0.000 0.838 84 G HN 0.577 nan 8.290 nan 0.000 0.566 85 I N -1.306 119.389 120.570 0.208 0.000 4.310 85 I HA 0.207 4.377 4.170 0.001 0.000 0.328 85 I C 1.178 177.310 176.117 0.024 0.000 1.406 85 I CA -0.502 60.857 61.300 0.097 0.000 1.174 85 I CB 0.795 38.731 38.000 -0.106 0.000 1.279 85 I HN 0.391 nan 8.210 nan 0.000 0.471 86 D N 1.490 121.972 120.400 0.137 0.000 2.403 86 D HA -0.258 4.382 4.640 0.001 0.000 0.227 86 D C 1.339 177.714 176.300 0.125 0.000 0.995 86 D CA 1.179 55.234 54.000 0.091 0.000 0.928 86 D CB -0.695 40.158 40.800 0.088 0.000 0.887 86 D HN 0.698 nan 8.370 nan 0.000 0.529 87 H N -0.337 118.767 119.070 0.056 0.000 2.539 87 H HA 0.287 4.843 4.556 0.001 0.000 0.269 87 H C 0.460 175.867 175.328 0.131 0.000 0.980 87 H CA -0.338 55.772 56.048 0.103 0.000 1.152 87 H CB -0.164 29.645 29.762 0.078 0.000 1.407 87 H HN 0.126 nan 8.280 nan 0.000 0.564 88 L N 0.757 121.817 121.223 -0.273 0.000 2.334 88 L HA 0.593 4.934 4.340 0.001 0.000 0.272 88 L C 0.240 177.047 176.870 -0.105 0.000 1.020 88 L CA -1.140 53.554 54.840 -0.243 0.000 0.812 88 L CB 1.832 43.682 42.059 -0.348 0.000 1.264 88 L HN 0.068 nan 8.230 nan 0.000 0.439 89 A N 2.341 125.100 122.820 -0.101 0.000 3.095 89 A HA 0.375 4.696 4.320 0.001 0.000 0.301 89 A C 1.188 178.726 177.584 -0.076 0.000 1.432 89 A CA -0.420 51.572 52.037 -0.073 0.000 1.140 89 A CB -0.371 18.576 19.000 -0.089 0.000 1.174 89 A HN 0.830 nan 8.150 nan 0.000 0.546 90 L N -0.320 120.855 121.223 -0.079 0.000 2.010 90 L HA -0.282 4.058 4.340 0.001 0.000 0.219 90 L C 2.271 179.106 176.870 -0.059 0.000 1.077 90 L CA 1.811 56.604 54.840 -0.078 0.000 0.773 90 L CB -0.445 41.569 42.059 -0.076 0.000 0.892 90 L HN 0.526 nan 8.230 nan 0.000 0.436 91 D N -0.099 120.274 120.400 -0.046 0.000 2.108 91 D HA -0.207 4.434 4.640 0.001 0.000 0.190 91 D C 2.172 178.448 176.300 -0.039 0.000 0.995 91 D CA 1.241 55.219 54.000 -0.037 0.000 0.834 91 D CB -0.061 40.722 40.800 -0.028 0.000 0.967 91 D HN 0.192 nan 8.370 nan 0.000 0.446 92 E N 0.077 120.251 120.200 -0.043 0.000 2.171 92 E HA -0.171 4.179 4.350 0.001 0.000 0.197 92 E C 2.446 179.018 176.600 -0.047 0.000 0.997 92 E CA 0.472 56.845 56.400 -0.045 0.000 0.810 92 E CB -0.224 29.445 29.700 -0.052 0.000 0.738 92 E HN 0.477 nan 8.360 nan 0.000 0.467 93 I N 0.634 121.171 120.570 -0.055 0.000 2.202 93 I HA -0.263 3.908 4.170 0.001 0.000 0.242 93 I C 2.693 178.782 176.117 -0.046 0.000 1.091 93 I CA 1.103 62.370 61.300 -0.056 0.000 1.368 93 I CB -0.237 37.720 38.000 -0.071 0.000 1.058 93 I HN 0.034 nan 8.210 nan 0.000 0.410 94 K N 1.174 121.548 120.400 -0.044 0.000 2.025 94 K HA -0.218 4.103 4.320 0.001 0.000 0.207 94 K C 2.327 178.910 176.600 -0.029 0.000 1.049 94 K CA 1.243 57.508 56.287 -0.036 0.000 0.933 94 K CB -0.040 32.440 32.500 -0.034 0.000 0.714 94 K HN -0.062 nan 8.250 nan 0.000 0.438 95 K N 1.235 121.618 120.400 -0.029 0.000 2.173 95 K HA -0.164 4.156 4.320 0.001 0.000 0.207 95 K C 1.803 178.388 176.600 -0.025 0.000 1.046 95 K CA 1.496 57.768 56.287 -0.025 0.000 0.929 95 K CB -0.011 32.474 32.500 -0.026 0.000 0.720 95 K HN 0.257 nan 8.250 nan 0.000 0.453 96 R N -1.371 119.112 120.500 -0.029 0.000 2.280 96 R HA 0.048 4.388 4.340 0.001 0.000 0.195 96 R C 0.838 177.124 176.300 -0.024 0.000 0.935 96 R CA 0.608 56.691 56.100 -0.028 0.000 1.033 96 R CB 0.284 30.564 30.300 -0.034 0.000 0.964 96 R HN 0.322 nan 8.270 nan 0.000 0.489 97 G N 2.123 110.909 108.800 -0.023 0.000 2.212 97 G HA2 -0.249 3.712 3.960 0.001 0.000 0.255 97 G HA3 -0.249 3.712 3.960 0.001 0.000 0.255 97 G C -0.014 174.875 174.900 -0.018 0.000 1.062 97 G CA -0.238 44.851 45.100 -0.019 0.000 0.815 97 G HN 0.217 nan 8.290 nan 0.000 0.497 98 I N 0.888 121.443 120.570 -0.025 0.000 2.342 98 I HA 0.291 4.461 4.170 0.001 0.000 0.291 98 I C 1.239 177.341 176.117 -0.026 0.000 1.010 98 I CA -0.735 60.550 61.300 -0.024 0.000 1.308 98 I CB 0.716 38.696 38.000 -0.033 0.000 1.400 98 I HN 0.076 nan 8.210 nan 0.000 0.488 99 R N 4.774 125.266 120.500 -0.013 0.000 2.594 99 R HA 0.430 4.770 4.340 0.001 0.000 0.272 99 R C -0.601 175.685 176.300 -0.023 0.000 1.074 99 R CA -0.470 55.623 56.100 -0.012 0.000 1.105 99 R CB 1.132 31.436 30.300 0.007 0.000 1.008 99 R HN 0.358 nan 8.270 nan 0.000 0.472 100 V N 0.664 120.553 119.914 -0.042 0.000 2.834 100 V HA 0.681 4.801 4.120 0.001 0.000 0.313 100 V C 0.648 176.730 176.094 -0.019 0.000 1.060 100 V CA -0.664 61.590 62.300 -0.076 0.000 0.989 100 V CB 1.970 33.682 31.823 -0.185 0.000 1.041 100 V HN 0.968 nan 8.190 nan 0.000 0.459 101 G N 1.377 110.181 108.800 0.006 0.000 2.667 101 G HA2 0.779 4.739 3.960 0.001 0.000 0.298 101 G HA3 0.779 4.739 3.960 0.001 0.000 0.298 101 G C -1.778 173.290 174.900 0.281 0.000 1.377 101 G CA -0.432 44.761 45.100 0.155 0.000 0.964 101 G HN 0.986 nan 8.290 nan 0.000 0.493 102 Y N -2.083 118.238 120.300 0.035 0.000 2.814 102 Y HA 0.705 5.255 4.550 0.001 0.000 0.348 102 Y C -0.419 175.499 175.900 0.030 0.000 1.245 102 Y CA -1.675 56.451 58.100 0.044 0.000 1.086 102 Y CB 0.766 39.259 38.460 0.055 0.000 1.373 102 Y HN 0.849 nan 8.280 nan 0.000 0.451 103 T N 0.289 114.827 114.554 -0.026 0.000 3.444 103 T HA 0.478 4.829 4.350 0.001 0.000 0.265 103 T C -2.891 171.693 174.700 -0.193 0.000 1.537 103 T CA -1.559 60.464 62.100 -0.129 0.000 1.530 103 T CB 0.339 69.185 68.868 -0.038 0.000 0.958 103 T HN 0.559 nan 8.240 nan 0.000 0.684 104 P HA 0.329 nan 4.420 nan 0.000 0.274 104 P C -0.189 177.014 177.300 -0.161 0.000 1.237 104 P CA 0.280 63.220 63.100 -0.266 0.000 0.793 104 P CB 0.829 32.285 31.700 -0.406 0.000 0.977 105 D N -1.176 119.166 120.400 -0.097 0.000 2.593 105 D HA -0.196 4.444 4.640 0.001 0.000 0.176 105 D C 1.282 177.552 176.300 -0.050 0.000 1.580 105 D CA 1.955 55.916 54.000 -0.066 0.000 1.831 105 D CB -2.031 38.727 40.800 -0.070 0.000 1.384 105 D HN 0.351 nan 8.370 nan 0.000 0.479 106 V N -0.298 119.583 119.914 -0.055 0.000 3.078 106 V HA -0.009 4.112 4.120 0.001 0.000 0.265 106 V C 1.768 177.844 176.094 -0.029 0.000 1.122 106 V CA 1.901 64.178 62.300 -0.038 0.000 1.141 106 V CB -0.755 31.046 31.823 -0.037 0.000 0.735 106 V HN 0.372 nan 8.190 nan 0.000 0.498 107 L N -3.038 118.166 121.223 -0.031 0.000 2.858 107 L HA 0.481 4.822 4.340 0.001 0.000 0.251 107 L C 1.702 178.559 176.870 -0.023 0.000 1.149 107 L CA 0.557 55.383 54.840 -0.024 0.000 0.955 107 L CB -1.382 40.664 42.059 -0.021 0.000 1.289 107 L HN -0.008 nan 8.230 nan 0.000 0.542 108 T N 0.481 115.020 114.554 -0.026 0.000 2.580 108 T HA -0.193 4.157 4.350 0.001 0.000 0.265 108 T C 1.354 176.038 174.700 -0.027 0.000 1.063 108 T CA 2.329 64.413 62.100 -0.027 0.000 1.170 108 T CB -0.263 68.589 68.868 -0.027 0.000 0.863 108 T HN 0.420 nan 8.240 nan 0.000 0.418 109 D N 0.845 121.232 120.400 -0.022 0.000 2.106 109 D HA -0.101 4.540 4.640 0.001 0.000 0.191 109 D C 2.359 178.647 176.300 -0.021 0.000 0.997 109 D CA 1.554 55.542 54.000 -0.020 0.000 0.834 109 D CB -0.816 39.978 40.800 -0.011 0.000 0.956 109 D HN 0.338 nan 8.370 nan 0.000 0.448 110 T N 0.534 115.076 114.554 -0.019 0.000 2.720 110 T HA -0.130 4.220 4.350 0.001 0.000 0.268 110 T C 2.035 176.721 174.700 -0.023 0.000 1.037 110 T CA 1.845 63.932 62.100 -0.021 0.000 1.144 110 T CB -0.482 68.373 68.868 -0.022 0.000 0.864 110 T HN 0.179 nan 8.240 nan 0.000 0.444 111 T N 1.830 116.370 114.554 -0.023 0.000 2.777 111 T HA 0.030 4.381 4.350 0.001 0.000 0.266 111 T C 2.416 177.094 174.700 -0.036 0.000 1.040 111 T CA 1.090 63.177 62.100 -0.022 0.000 1.141 111 T CB -0.519 68.341 68.868 -0.014 0.000 0.868 111 T HN 0.431 nan 8.240 nan 0.000 0.444 112 A N 1.304 124.097 122.820 -0.045 0.000 1.972 112 A HA -0.130 4.191 4.320 0.001 0.000 0.219 112 A C 2.201 179.748 177.584 -0.061 0.000 1.169 112 A CA 1.843 53.842 52.037 -0.065 0.000 0.635 112 A CB -0.563 18.393 19.000 -0.073 0.000 0.810 112 A HN 0.626 nan 8.150 nan 0.000 0.446 113 E N -0.605 119.570 120.200 -0.042 0.000 2.051 113 E HA -0.195 4.155 4.350 0.001 0.000 0.192 113 E C 1.888 178.465 176.600 -0.038 0.000 0.991 113 E CA 1.349 57.728 56.400 -0.034 0.000 0.799 113 E CB -0.191 29.498 29.700 -0.019 0.000 0.748 113 E HN 0.441 nan 8.360 nan 0.000 0.449 114 L N 0.762 121.964 121.223 -0.035 0.000 2.093 114 L HA -0.031 4.310 4.340 0.001 0.000 0.208 114 L C 2.239 179.082 176.870 -0.045 0.000 1.085 114 L CA 1.939 56.759 54.840 -0.033 0.000 0.755 114 L CB -0.601 41.444 42.059 -0.023 0.000 0.904 114 L HN 0.190 nan 8.230 nan 0.000 0.435 115 A N -1.105 121.682 122.820 -0.055 0.000 1.883 115 A HA -0.171 4.149 4.320 0.001 0.000 0.217 115 A C 2.247 179.780 177.584 -0.085 0.000 1.186 115 A CA 2.139 54.134 52.037 -0.070 0.000 0.624 115 A CB -1.101 17.851 19.000 -0.080 0.000 0.822 115 A HN 0.287 nan 8.150 nan 0.000 0.444 116 V N -0.058 119.795 119.914 -0.102 0.000 2.358 116 V HA -0.217 3.904 4.120 0.001 0.000 0.246 116 V C 2.779 178.801 176.094 -0.120 0.000 1.047 116 V CA 2.238 64.448 62.300 -0.151 0.000 1.035 116 V CB -0.895 30.819 31.823 -0.182 0.000 0.658 116 V HN 0.568 nan 8.190 nan 0.000 0.452 117 S N 0.350 116.006 115.700 -0.073 0.000 2.353 117 S HA -0.224 4.247 4.470 0.001 0.000 0.222 117 S C 1.926 176.502 174.600 -0.039 0.000 1.035 117 S CA 1.917 60.090 58.200 -0.044 0.000 1.025 117 S CB -0.528 62.655 63.200 -0.028 0.000 0.902 117 S HN 0.442 nan 8.310 nan 0.000 0.440 118 L N 1.844 123.043 121.223 -0.040 0.000 2.042 118 L HA 0.010 4.350 4.340 0.001 0.000 0.210 118 L C 2.064 178.923 176.870 -0.018 0.000 1.076 118 L CA 1.474 56.296 54.840 -0.030 0.000 0.749 118 L CB -0.726 41.311 42.059 -0.036 0.000 0.893 118 L HN 0.377 nan 8.230 nan 0.000 0.432 119 L N -1.591 119.616 121.223 -0.026 0.000 2.046 119 L HA -0.201 4.140 4.340 0.001 0.000 0.208 119 L C 2.331 179.228 176.870 0.045 0.000 1.077 119 L CA 1.404 56.256 54.840 0.020 0.000 0.747 119 L CB -0.147 41.907 42.059 -0.009 0.000 0.896 119 L HN 0.307 nan 8.230 nan 0.000 0.432 120 L N -0.500 120.712 121.223 -0.018 0.000 2.109 120 L HA -0.150 4.190 4.340 0.001 0.000 0.207 120 L C 2.732 179.613 176.870 0.019 0.000 1.086 120 L CA 1.622 56.463 54.840 0.002 0.000 0.760 120 L CB -0.966 41.076 42.059 -0.029 0.000 0.910 120 L HN 0.475 nan 8.230 nan 0.000 0.437 121 T N -4.401 110.153 114.554 0.000 0.000 2.915 121 T HA -0.130 4.221 4.350 0.001 0.000 0.269 121 T C 1.714 176.408 174.700 -0.011 0.000 1.071 121 T CA 1.604 63.697 62.100 -0.012 0.000 1.132 121 T CB -0.472 68.385 68.868 -0.019 0.000 0.878 121 T HN 0.213 nan 8.240 nan 0.000 0.479 122 T N 2.111 116.670 114.554 0.008 0.000 2.706 122 T HA -0.072 4.279 4.350 0.001 0.000 0.255 122 T C 2.531 177.245 174.700 0.023 0.000 1.048 122 T CA 1.367 63.473 62.100 0.010 0.000 1.153 122 T CB -0.994 67.887 68.868 0.023 0.000 0.865 122 T HN 0.809 nan 8.240 nan 0.000 0.414 123 C N 2.365 121.710 119.300 0.076 0.000 2.413 123 C HA 0.061 4.522 4.460 0.001 0.000 0.276 123 C C 2.323 177.350 174.990 0.062 0.000 1.248 123 C CA 0.365 59.449 59.018 0.109 0.000 1.742 123 C CB -1.153 26.758 27.740 0.286 0.000 2.017 123 C HN 0.220 nan 8.230 nan 0.000 0.481 124 R N 0.987 121.511 120.500 0.040 0.000 2.320 124 R HA 0.149 4.489 4.340 0.001 0.000 0.211 124 R C 0.832 177.085 176.300 -0.078 0.000 0.931 124 R CA 0.037 56.128 56.100 -0.016 0.000 1.071 124 R CB -0.945 29.356 30.300 0.003 0.000 1.025 124 R HN 0.721 nan 8.270 nan 0.000 0.495 125 R N 0.291 120.748 120.500 -0.070 0.000 3.322 125 R HA -0.188 4.152 4.340 0.001 0.000 0.253 125 R C 0.632 176.853 176.300 -0.133 0.000 0.987 125 R CA 0.096 56.133 56.100 -0.107 0.000 0.666 125 R CB -2.018 28.191 30.300 -0.152 0.000 1.072 125 R HN 0.032 nan 8.270 nan 0.000 0.447 126 L N 0.322 121.485 121.223 -0.100 0.000 2.012 126 L HA -0.097 4.243 4.340 0.001 0.000 0.210 126 L C -0.435 176.373 176.870 -0.104 0.000 1.073 126 L CA 2.068 56.844 54.840 -0.107 0.000 0.748 126 L CB -1.029 40.987 42.059 -0.071 0.000 0.891 126 L HN 0.163 nan 8.230 nan 0.000 0.431 127 P HA -0.207 nan 4.420 nan 0.000 0.215 127 P C 1.448 178.704 177.300 -0.073 0.000 1.163 127 P CA 1.496 64.560 63.100 -0.061 0.000 0.894 127 P CB 0.007 31.680 31.700 -0.044 0.000 0.791 128 E N -0.564 119.579 120.200 -0.095 0.000 2.051 128 E HA -0.183 4.168 4.350 0.001 0.000 0.192 128 E C 2.139 178.654 176.600 -0.142 0.000 0.991 128 E CA 1.291 57.627 56.400 -0.106 0.000 0.799 128 E CB -0.677 28.941 29.700 -0.136 0.000 0.748 128 E HN 0.145 nan 8.360 nan 0.000 0.449 129 A N 1.578 124.263 122.820 -0.225 0.000 1.865 129 A HA -0.219 4.101 4.320 0.001 0.000 0.217 129 A C 2.249 179.723 177.584 -0.183 0.000 1.191 129 A CA 1.431 53.284 52.037 -0.306 0.000 0.623 129 A CB -0.841 17.939 19.000 -0.367 0.000 0.826 129 A HN 0.163 nan 8.150 nan 0.000 0.444 130 I N -0.580 119.911 120.570 -0.133 0.000 2.185 130 I HA -0.311 3.860 4.170 0.001 0.000 0.246 130 I C 2.579 178.681 176.117 -0.025 0.000 1.088 130 I CA 2.026 63.280 61.300 -0.077 0.000 1.347 130 I CB -0.343 37.626 38.000 -0.053 0.000 1.041 130 I HN 0.441 nan 8.210 nan 0.000 0.415 131 E N 1.029 121.219 120.200 -0.017 0.000 2.106 131 E HA -0.211 4.140 4.350 0.001 0.000 0.192 131 E C 1.996 178.636 176.600 0.067 0.000 0.984 131 E CA 1.215 57.628 56.400 0.022 0.000 0.806 131 E CB -0.049 29.659 29.700 0.014 0.000 0.750 131 E HN 0.274 nan 8.360 nan 0.000 0.458 132 E N -0.194 120.056 120.200 0.082 0.000 2.204 132 E HA -0.088 4.262 4.350 0.001 0.000 0.194 132 E C 2.059 178.809 176.600 0.249 0.000 0.989 132 E CA 0.674 57.202 56.400 0.214 0.000 0.824 132 E CB -0.081 29.843 29.700 0.374 0.000 0.756 132 E HN 0.211 nan 8.360 nan 0.000 0.477 133 V N 1.078 121.089 119.914 0.160 0.000 2.323 133 V HA -0.205 3.916 4.120 0.001 0.000 0.244 133 V C 2.200 178.411 176.094 0.195 0.000 1.041 133 V CA 1.592 64.024 62.300 0.219 0.000 1.025 133 V CB -0.232 31.645 31.823 0.090 0.000 0.656 133 V HN 0.191 nan 8.190 nan 0.000 0.451 134 K N 1.208 121.681 120.400 0.121 0.000 2.031 134 K HA -0.155 4.165 4.320 0.001 0.000 0.205 134 K C 1.945 178.602 176.600 0.094 0.000 1.049 134 K CA 1.697 58.042 56.287 0.096 0.000 0.939 134 K CB -0.392 32.147 32.500 0.064 0.000 0.717 134 K HN 0.641 nan 8.250 nan 0.000 0.438 135 N N -0.133 118.625 118.700 0.096 0.000 2.309 135 N HA -0.074 4.667 4.740 0.001 0.000 0.182 135 N C 1.089 176.653 175.510 0.090 0.000 1.018 135 N CA 1.520 54.621 53.050 0.084 0.000 0.876 135 N CB -0.096 38.439 38.487 0.080 0.000 0.972 135 N HN 0.286 nan 8.380 nan 0.000 0.434 136 G N -2.283 106.592 108.800 0.125 0.000 2.159 136 G HA2 -0.127 3.834 3.960 0.001 0.000 0.170 136 G HA3 -0.127 3.834 3.960 0.001 0.000 0.170 136 G C 0.814 175.780 174.900 0.110 0.000 1.007 136 G CA 0.134 45.301 45.100 0.111 0.000 0.672 136 G HN 0.698 nan 8.290 nan 0.000 0.507 137 G N -0.555 108.340 108.800 0.159 0.000 2.572 137 G HA2 0.155 4.115 3.960 0.001 0.000 0.216 137 G HA3 0.155 4.115 3.960 0.001 0.000 0.216 137 G C 0.640 175.591 174.900 0.085 0.000 1.133 137 G CA 0.602 45.778 45.100 0.126 0.000 0.791 137 G HN 0.495 nan 8.290 nan 0.000 0.538 138 W N 3.219 124.512 121.300 -0.011 0.000 2.485 138 W HA 0.445 5.106 4.660 0.001 0.000 0.315 138 W C 1.166 177.607 176.519 -0.130 0.000 1.304 138 W CA -0.406 56.891 57.345 -0.080 0.000 1.345 138 W CB 0.895 30.449 29.460 0.157 0.000 1.368 138 W HN 0.004 nan 8.180 nan 0.000 0.497 139 T N 0.730 115.166 114.554 -0.196 0.000 2.964 139 T HA 0.324 4.674 4.350 0.001 0.000 0.249 139 T C 0.597 175.111 174.700 -0.311 0.000 1.000 139 T CA 0.590 62.525 62.100 -0.276 0.000 0.992 139 T CB 0.327 69.071 68.868 -0.208 0.000 1.087 139 T HN 0.317 nan 8.240 nan 0.000 0.489 140 S N -1.279 114.294 115.700 -0.212 0.000 2.671 140 S HA 0.428 4.899 4.470 0.001 0.000 0.270 140 S C -2.330 172.458 174.600 0.314 0.000 1.166 140 S CA -1.005 57.177 58.200 -0.029 0.000 0.868 140 S CB -0.066 63.139 63.200 0.008 0.000 1.190 140 S HN 0.468 nan 8.310 nan 0.000 0.494 141 W N 2.350 123.767 121.300 0.194 0.000 2.202 141 W HA 0.654 5.315 4.660 0.001 0.000 0.332 141 W C -0.540 176.103 176.519 0.206 0.000 1.263 141 W CA 0.116 57.630 57.345 0.282 0.000 1.223 141 W CB 0.469 30.043 29.460 0.189 0.000 1.128 141 W HN 0.586 nan 8.180 nan 0.000 0.573 142 K N 6.838 126.927 120.400 -0.517 0.000 2.565 142 K HA 0.143 4.464 4.320 0.001 0.000 0.249 142 K C -1.786 174.284 176.600 -0.882 0.000 0.958 142 K CA -1.498 54.513 56.287 -0.461 0.000 0.806 142 K CB 2.622 35.065 32.500 -0.094 0.000 1.194 142 K HN 0.262 nan 8.250 nan 0.000 0.434 143 P HA -0.116 nan 4.420 nan 0.000 0.220 143 P C 0.638 177.807 177.300 -0.219 0.000 1.148 143 P CA 1.102 63.892 63.100 -0.516 0.000 0.803 143 P CB 0.438 32.089 31.700 -0.082 0.000 0.782 144 L N -3.803 117.345 121.223 -0.125 0.000 2.664 144 L HA 0.306 4.647 4.340 0.001 0.000 0.233 144 L C 0.909 177.794 176.870 0.025 0.000 1.113 144 L CA -0.527 54.288 54.840 -0.041 0.000 0.896 144 L CB -0.143 41.911 42.059 -0.008 0.000 1.163 144 L HN -0.036 nan 8.230 nan 0.000 0.497 145 W N 0.841 122.015 121.300 -0.210 0.000 2.365 145 W HA 0.414 5.074 4.660 0.001 0.000 0.316 145 W C 0.562 176.972 176.519 -0.182 0.000 1.164 145 W CA -0.934 56.307 57.345 -0.172 0.000 1.204 145 W CB 0.810 30.177 29.460 -0.155 0.000 1.213 145 W HN -0.089 nan 8.180 nan 0.000 0.539 146 L N 5.043 125.886 121.223 -0.633 0.000 3.737 146 L HA -0.318 4.022 4.340 0.001 0.000 0.418 146 L C -0.279 176.352 176.870 -0.399 0.000 1.216 146 L CA 0.038 54.466 54.840 -0.686 0.000 0.915 146 L CB -1.929 39.456 42.059 -1.123 0.000 1.834 146 L HN 0.427 nan 8.230 nan 0.000 0.943 147 C N -0.457 118.673 119.300 -0.284 0.000 2.401 147 C HA 0.787 5.248 4.460 0.001 0.000 0.365 147 C C 1.294 176.115 174.990 -0.281 0.000 1.250 147 C CA 0.095 58.968 59.018 -0.241 0.000 2.131 147 C CB 0.554 28.172 27.740 -0.202 0.000 2.445 147 C HN 0.664 nan 8.230 nan 0.000 0.550 148 G N 0.353 108.987 108.800 -0.276 0.000 3.243 148 G HA2 0.669 4.629 3.960 0.001 0.000 0.248 148 G HA3 0.669 4.629 3.960 0.001 0.000 0.248 148 G C -1.911 172.719 174.900 -0.450 0.000 1.267 148 G CA -0.314 44.588 45.100 -0.331 0.000 0.906 148 G HN 0.591 nan 8.290 nan 0.000 0.592 149 Y N -0.303 119.991 120.300 -0.010 0.000 2.352 149 Y HA 0.609 5.160 4.550 0.001 0.000 0.339 149 Y C 0.890 176.891 175.900 0.169 0.000 0.992 149 Y CA -0.181 57.934 58.100 0.026 0.000 1.100 149 Y CB 2.082 40.494 38.460 -0.079 0.000 1.192 149 Y HN 0.698 nan 8.280 nan 0.000 0.458 150 G N 1.484 110.489 108.800 0.343 0.000 2.642 150 G HA2 0.455 4.416 3.960 0.001 0.000 0.291 150 G HA3 0.455 4.416 3.960 0.001 0.000 0.291 150 G C 0.127 175.269 174.900 0.402 0.000 1.345 150 G CA -0.783 44.519 45.100 0.337 0.000 1.043 150 G HN 0.709 nan 8.290 nan 0.000 0.528 151 L N -0.313 121.001 121.223 0.150 0.000 2.554 151 L HA 0.153 4.493 4.340 0.001 0.000 0.225 151 L C 1.114 178.003 176.870 0.031 0.000 1.104 151 L CA 0.170 54.982 54.840 -0.046 0.000 0.866 151 L CB 0.019 41.950 42.059 -0.214 0.000 1.047 151 L HN 0.315 nan 8.230 nan 0.000 0.468 152 T N 1.578 116.180 114.554 0.080 0.000 2.831 152 T HA -0.042 4.308 4.350 0.001 0.000 0.291 152 T C 0.719 175.447 174.700 0.047 0.000 0.981 152 T CA 0.378 62.510 62.100 0.054 0.000 1.174 152 T CB 0.426 69.329 68.868 0.058 0.000 0.929 152 T HN 0.333 nan 8.240 nan 0.000 0.532 153 Q N 0.143 119.950 119.800 0.011 0.000 2.452 153 Q HA -0.204 4.137 4.340 0.001 0.000 0.248 153 Q C 0.487 176.490 176.000 0.005 0.000 0.874 153 Q CA 0.787 56.592 55.803 0.003 0.000 1.208 153 Q CB -1.609 27.142 28.738 0.021 0.000 1.569 153 Q HN 0.921 nan 8.270 nan 0.000 0.579 154 S N -0.910 114.795 115.700 0.008 0.000 2.593 154 S HA 0.446 4.917 4.470 0.001 0.000 0.269 154 S C 0.227 174.806 174.600 -0.035 0.000 1.334 154 S CA -0.349 57.883 58.200 0.055 0.000 1.015 154 S CB 1.865 65.151 63.200 0.143 0.000 0.912 154 S HN 0.126 nan 8.310 nan 0.000 0.541 155 T N 2.089 116.660 114.554 0.029 0.000 2.772 155 T HA 0.459 4.809 4.350 0.001 0.000 0.288 155 T C -0.616 174.116 174.700 0.053 0.000 0.994 155 T CA -0.537 61.557 62.100 -0.011 0.000 0.951 155 T CB 0.894 69.773 68.868 0.018 0.000 0.933 155 T HN 0.547 nan 8.240 nan 0.000 0.447 156 V N 3.353 123.267 119.914 -0.001 0.000 2.383 156 V HA 0.617 4.737 4.120 0.001 0.000 0.275 156 V C 0.844 177.070 176.094 0.219 0.000 1.036 156 V CA -0.671 61.718 62.300 0.147 0.000 0.889 156 V CB 1.436 33.391 31.823 0.220 0.000 0.985 156 V HN 0.996 nan 8.190 nan 0.000 0.459 157 G N 5.910 114.827 108.800 0.194 0.000 2.655 157 G HA2 0.626 4.587 3.960 0.001 0.000 0.334 157 G HA3 0.626 4.587 3.960 0.001 0.000 0.334 157 G C -0.505 174.500 174.900 0.174 0.000 1.099 157 G CA -0.386 44.824 45.100 0.183 0.000 1.075 157 G HN 0.626 nan 8.290 nan 0.000 0.463 158 I N 2.163 122.836 120.570 0.172 0.000 2.396 158 I HA 0.310 4.481 4.170 0.001 0.000 0.292 158 I C 0.014 176.206 176.117 0.125 0.000 0.999 158 I CA -0.595 60.773 61.300 0.114 0.000 1.310 158 I CB 2.002 40.039 38.000 0.063 0.000 1.404 158 I HN 0.239 nan 8.210 nan 0.000 0.496 159 I N 5.562 126.175 120.570 0.072 0.000 2.347 159 I HA 0.397 4.568 4.170 0.001 0.000 0.283 159 I C 0.299 176.446 176.117 0.050 0.000 1.058 159 I CA -0.146 61.190 61.300 0.061 0.000 1.202 159 I CB 0.825 38.831 38.000 0.010 0.000 1.386 159 I HN 0.871 nan 8.210 nan 0.000 0.475 160 G N 5.487 114.347 108.800 0.100 0.000 2.662 160 G HA2 -0.143 3.818 3.960 0.001 0.000 0.558 160 G HA3 -0.143 3.818 3.960 0.001 0.000 0.558 160 G C -0.845 174.099 174.900 0.073 0.000 1.081 160 G CA -0.940 44.212 45.100 0.087 0.000 1.261 160 G HN 0.448 nan 8.290 nan 0.000 0.559 161 L N 3.091 124.392 121.223 0.129 0.000 2.934 161 L HA 0.595 4.936 4.340 0.001 0.000 0.233 161 L C 1.332 178.193 176.870 -0.016 0.000 1.358 161 L CA 0.618 55.463 54.840 0.007 0.000 1.233 161 L CB -0.348 41.657 42.059 -0.089 0.000 1.594 161 L HN 0.706 nan 8.230 nan 0.000 0.439 162 G N -0.383 108.414 108.800 -0.005 0.000 2.485 162 G HA2 0.097 4.058 3.960 0.001 0.000 0.260 162 G HA3 0.097 4.058 3.960 0.001 0.000 0.260 162 G C 0.922 175.807 174.900 -0.026 0.000 1.459 162 G CA -0.381 44.718 45.100 -0.002 0.000 1.060 162 G HN 0.258 nan 8.290 nan 0.000 0.546 163 R N -1.062 119.428 120.500 -0.016 0.000 2.092 163 R HA 0.044 4.384 4.340 0.001 0.000 0.231 163 R C 2.528 178.802 176.300 -0.042 0.000 1.119 163 R CA 0.714 56.802 56.100 -0.021 0.000 0.970 163 R CB -0.678 29.613 30.300 -0.015 0.000 0.864 163 R HN 0.544 nan 8.270 nan 0.000 0.440 164 I N -0.484 120.059 120.570 -0.045 0.000 2.233 164 I HA -0.141 4.030 4.170 0.001 0.000 0.243 164 I C 2.453 178.506 176.117 -0.106 0.000 1.093 164 I CA 1.373 62.636 61.300 -0.061 0.000 1.380 164 I CB -0.715 37.260 38.000 -0.043 0.000 1.067 164 I HN 0.222 nan 8.210 nan 0.000 0.413 165 G N 0.050 108.786 108.800 -0.107 0.000 2.469 165 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 165 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 165 G C 1.562 176.284 174.900 -0.297 0.000 1.136 165 G CA 0.669 45.673 45.100 -0.161 0.000 0.759 165 G HN 0.404 nan 8.290 nan 0.000 0.562 166 Q N -0.028 119.615 119.800 -0.263 0.000 2.124 166 Q HA 0.079 4.420 4.340 0.001 0.000 0.202 166 Q C 2.910 178.658 176.000 -0.418 0.000 0.977 166 Q CA 1.276 56.853 55.803 -0.378 0.000 0.850 166 Q CB -0.206 28.507 28.738 -0.041 0.000 0.901 166 Q HN 0.498 nan 8.270 nan 0.000 0.429 167 A N 0.079 122.773 122.820 -0.210 0.000 2.067 167 A HA -0.052 4.268 4.320 0.001 0.000 0.217 167 A C 1.869 179.333 177.584 -0.199 0.000 1.156 167 A CA 0.612 52.563 52.037 -0.144 0.000 0.683 167 A CB -0.283 18.674 19.000 -0.072 0.000 0.808 167 A HN 0.276 nan 8.150 nan 0.000 0.455 168 I N -0.509 119.906 120.570 -0.259 0.000 2.235 168 I HA -0.179 3.992 4.170 0.001 0.000 0.241 168 I C 2.956 178.867 176.117 -0.343 0.000 1.085 168 I CA 0.957 62.112 61.300 -0.241 0.000 1.378 168 I CB -0.357 37.522 38.000 -0.202 0.000 1.076 168 I HN 0.313 nan 8.210 nan 0.000 0.415 169 A N 0.806 123.252 122.820 -0.624 0.000 1.940 169 A HA -0.263 4.057 4.320 0.001 0.000 0.219 169 A C 2.412 179.533 177.584 -0.771 0.000 1.176 169 A CA 1.823 53.216 52.037 -1.073 0.000 0.631 169 A CB -0.721 17.243 19.000 -1.726 0.000 0.814 169 A HN 0.354 nan 8.150 nan 0.000 0.446 170 R N -0.362 119.776 120.500 -0.604 0.000 2.105 170 R HA -0.116 4.225 4.340 0.001 0.000 0.239 170 R C 2.145 178.470 176.300 0.041 0.000 1.135 170 R CA 1.682 57.740 56.100 -0.070 0.000 0.967 170 R CB -0.172 30.186 30.300 0.098 0.000 0.861 170 R HN 0.546 nan 8.270 nan 0.000 0.442 171 R N -0.245 120.249 120.500 -0.009 0.000 2.240 171 R HA 0.064 4.405 4.340 0.001 0.000 0.203 171 R C 2.085 178.489 176.300 0.173 0.000 1.011 171 R CA 0.465 56.618 56.100 0.089 0.000 1.007 171 R CB 0.103 30.422 30.300 0.032 0.000 0.911 171 R HN 0.265 nan 8.270 nan 0.000 0.468 172 L N 0.661 121.948 121.223 0.108 0.000 2.209 172 L HA -0.021 4.320 4.340 0.001 0.000 0.207 172 L C 2.510 179.640 176.870 0.433 0.000 1.094 172 L CA 0.806 55.761 54.840 0.191 0.000 0.790 172 L CB -0.327 41.865 42.059 0.222 0.000 0.932 172 L HN 0.103 nan 8.230 nan 0.000 0.447 173 K N 1.208 121.926 120.400 0.529 0.000 2.015 173 K HA -0.222 4.099 4.320 0.001 0.000 0.216 173 K C -0.599 176.158 176.600 0.262 0.000 1.052 173 K CA 2.091 58.653 56.287 0.459 0.000 0.937 173 K CB -0.987 31.784 32.500 0.451 0.000 0.719 173 K HN 0.131 nan 8.250 nan 0.000 0.446 174 P HA -0.126 nan 4.420 nan 0.000 0.226 174 P C 0.293 177.595 177.300 0.002 0.000 1.146 174 P CA 1.016 64.168 63.100 0.087 0.000 0.773 174 P CB -0.039 31.678 31.700 0.029 0.000 0.772 175 F N -1.340 118.609 119.950 -0.003 0.000 2.811 175 F HA 0.271 4.798 4.527 0.001 0.000 0.301 175 F C 1.847 177.613 175.800 -0.056 0.000 1.151 175 F CA 0.909 58.886 58.000 -0.039 0.000 1.412 175 F CB -0.652 38.301 39.000 -0.078 0.000 1.113 175 F HN 0.004 nan 8.300 nan 0.000 0.579 176 G N -0.189 108.659 108.800 0.081 0.000 2.159 176 G HA2 -0.241 3.719 3.960 0.001 0.000 0.227 176 G HA3 -0.241 3.719 3.960 0.001 0.000 0.227 176 G C 0.100 174.977 174.900 -0.037 0.000 0.986 176 G CA -0.098 45.014 45.100 0.019 0.000 0.651 176 G HN 0.070 nan 8.290 nan 0.000 0.523 177 V N 1.389 121.240 119.914 -0.106 0.000 2.539 177 V HA 0.018 4.139 4.120 0.001 0.000 0.300 177 V C 1.817 177.762 176.094 -0.248 0.000 1.019 177 V CA 1.651 63.772 62.300 -0.299 0.000 1.160 177 V CB 1.404 32.775 31.823 -0.753 0.000 0.901 177 V HN 0.601 nan 8.190 nan 0.000 0.481 178 Q N 4.496 124.190 119.800 -0.177 0.000 2.083 178 Q HA -0.042 4.299 4.340 0.001 0.000 0.198 178 Q C 0.812 176.744 176.000 -0.113 0.000 0.969 178 Q CA 1.179 56.922 55.803 -0.100 0.000 0.838 178 Q CB 0.346 29.053 28.738 -0.050 0.000 0.900 178 Q HN 0.863 nan 8.270 nan 0.000 0.436 179 R N -1.693 118.694 120.500 -0.188 0.000 2.561 179 R HA 0.352 4.692 4.340 0.001 0.000 0.266 179 R C -1.766 174.435 176.300 -0.166 0.000 1.091 179 R CA -0.704 55.328 56.100 -0.112 0.000 0.927 179 R CB 0.364 30.664 30.300 -0.001 0.000 1.240 179 R HN -0.176 nan 8.270 nan 0.000 0.449 180 F N 2.748 122.750 119.950 0.086 0.000 2.399 180 F HA 0.603 5.130 4.527 0.001 0.000 0.334 180 F C -0.030 175.855 175.800 0.142 0.000 1.097 180 F CA -0.642 57.411 58.000 0.089 0.000 1.076 180 F CB 1.618 40.659 39.000 0.067 0.000 1.162 180 F HN 0.258 nan 8.300 nan 0.000 0.495 181 L N 3.319 124.769 121.223 0.378 0.000 2.393 181 L HA 0.580 4.921 4.340 0.001 0.000 0.260 181 L C -1.446 175.660 176.870 0.393 0.000 1.002 181 L CA -1.224 53.815 54.840 0.331 0.000 0.818 181 L CB 2.499 44.666 42.059 0.181 0.000 1.369 181 L HN 0.619 nan 8.230 nan 0.000 0.412 182 Y N -0.814 119.565 120.300 0.131 0.000 2.581 182 Y HA 0.786 5.337 4.550 0.001 0.000 0.337 182 Y C -0.935 175.027 175.900 0.104 0.000 1.108 182 Y CA -1.141 57.030 58.100 0.118 0.000 1.033 182 Y CB 1.789 40.325 38.460 0.126 0.000 1.318 182 Y HN 0.478 nan 8.280 nan 0.000 0.459 183 T N 0.790 115.325 114.554 -0.032 0.000 2.901 183 T HA 0.913 5.263 4.350 0.001 0.000 0.293 183 T C -0.519 174.211 174.700 0.050 0.000 1.084 183 T CA 0.048 62.055 62.100 -0.155 0.000 1.008 183 T CB 1.451 70.249 68.868 -0.117 0.000 1.170 183 T HN 1.760 nan 8.240 nan 0.000 0.509 184 G N 1.252 110.098 108.800 0.077 0.000 2.342 184 G HA2 0.318 4.278 3.960 0.001 0.000 0.297 184 G HA3 0.318 4.278 3.960 0.001 0.000 0.297 184 G C -0.324 174.665 174.900 0.149 0.000 1.313 184 G CA -0.761 44.426 45.100 0.145 0.000 0.830 184 G HN 0.663 nan 8.290 nan 0.000 0.506 185 R N -0.485 120.087 120.500 0.122 0.000 2.323 185 R HA 0.199 4.540 4.340 0.001 0.000 0.198 185 R C 0.685 177.061 176.300 0.126 0.000 0.988 185 R CA 0.727 56.887 56.100 0.101 0.000 1.041 185 R CB 0.207 30.546 30.300 0.065 0.000 0.926 185 R HN 0.545 nan 8.270 nan 0.000 0.476 186 Q N -0.149 119.752 119.800 0.168 0.000 2.574 186 Q HA 0.244 4.585 4.340 0.001 0.000 0.265 186 Q C -2.871 173.107 176.000 -0.036 0.000 0.975 186 Q CA -1.897 53.960 55.803 0.090 0.000 0.923 186 Q CB 2.009 30.768 28.738 0.036 0.000 1.518 186 Q HN -0.194 nan 8.270 nan 0.000 0.401 187 P HA 0.102 nan 4.420 nan 0.000 0.269 187 P C -0.961 176.185 177.300 -0.256 0.000 1.211 187 P CA -0.005 62.487 63.100 -1.014 0.000 0.781 187 P CB 0.448 31.559 31.700 -0.982 0.000 0.877 188 R N 1.517 122.005 120.500 -0.019 0.000 2.570 188 R HA 0.172 4.513 4.340 0.001 0.000 0.246 188 R C -1.851 174.469 176.300 0.033 0.000 1.417 188 R CA -1.006 55.130 56.100 0.059 0.000 1.525 188 R CB 0.108 30.472 30.300 0.107 0.000 1.403 188 R HN 0.378 nan 8.270 nan 0.000 0.754 189 P HA -0.200 nan 4.420 nan 0.000 0.215 189 P C 0.284 177.579 177.300 -0.010 0.000 1.153 189 P CA 1.460 64.575 63.100 0.025 0.000 0.853 189 P CB 0.545 32.247 31.700 0.004 0.000 0.788 190 E N 0.042 120.226 120.200 -0.027 0.000 2.107 190 E HA -0.142 4.209 4.350 0.001 0.000 0.191 190 E C 2.024 178.590 176.600 -0.056 0.000 0.982 190 E CA 0.843 57.219 56.400 -0.041 0.000 0.809 190 E CB -0.259 29.420 29.700 -0.035 0.000 0.756 190 E HN 0.291 nan 8.360 nan 0.000 0.459 191 E N 0.831 121.003 120.200 -0.047 0.000 2.150 191 E HA -0.069 4.282 4.350 0.001 0.000 0.193 191 E C 1.307 177.903 176.600 -0.006 0.000 0.985 191 E CA 1.091 57.471 56.400 -0.034 0.000 0.814 191 E CB 0.058 29.735 29.700 -0.038 0.000 0.752 191 E HN 0.204 nan 8.360 nan 0.000 0.466 192 A N -0.224 122.555 122.820 -0.069 0.000 2.507 192 A HA 0.526 4.846 4.320 0.001 0.000 0.270 192 A C 1.730 179.313 177.584 -0.003 0.000 1.318 192 A CA 0.561 52.597 52.037 -0.001 0.000 0.924 192 A CB -0.158 18.665 19.000 -0.294 0.000 1.061 192 A HN 0.208 nan 8.150 nan 0.000 0.516 193 A N 0.140 122.903 122.820 -0.094 0.000 1.872 193 A HA -0.112 4.208 4.320 0.001 0.000 0.214 193 A C 1.919 179.384 177.584 -0.197 0.000 1.187 193 A CA 1.502 53.474 52.037 -0.110 0.000 0.614 193 A CB -0.288 18.649 19.000 -0.104 0.000 0.826 193 A HN 0.491 nan 8.150 nan 0.000 0.442 194 E N -1.060 118.872 120.200 -0.445 0.000 2.427 194 E HA -0.082 4.269 4.350 0.001 0.000 0.196 194 E C 0.868 177.140 176.600 -0.547 0.000 1.028 194 E CA 0.661 56.728 56.400 -0.556 0.000 0.864 194 E CB -0.072 29.175 29.700 -0.755 0.000 0.813 194 E HN 0.603 nan 8.360 nan 0.000 0.514 195 F N 0.371 120.298 119.950 -0.037 0.000 2.678 195 F HA 0.206 4.733 4.527 0.001 0.000 0.291 195 F C 0.208 176.076 175.800 0.115 0.000 1.123 195 F CA 0.064 58.058 58.000 -0.009 0.000 1.395 195 F CB 0.052 38.942 39.000 -0.183 0.000 1.121 195 F HN -0.128 nan 8.300 nan 0.000 0.592 196 Q N -0.124 119.801 119.800 0.208 0.000 2.440 196 Q HA -0.033 4.307 4.340 0.001 0.000 0.325 196 Q C -0.490 175.674 176.000 0.274 0.000 1.454 196 Q CA 0.700 56.621 55.803 0.197 0.000 0.828 196 Q CB -1.921 26.922 28.738 0.174 0.000 1.104 196 Q HN 0.383 nan 8.270 nan 0.000 0.358 197 A N 1.124 124.102 122.820 0.264 0.000 2.380 197 A HA 0.725 5.045 4.320 0.001 0.000 0.315 197 A C -0.495 177.303 177.584 0.357 0.000 1.101 197 A CA -0.758 51.476 52.037 0.327 0.000 0.771 197 A CB 1.265 20.437 19.000 0.288 0.000 1.287 197 A HN 0.328 nan 8.150 nan 0.000 0.436 198 E N 1.054 121.471 120.200 0.361 0.000 2.113 198 E HA 0.237 4.587 4.350 0.001 0.000 0.273 198 E C -1.322 175.455 176.600 0.297 0.000 0.924 198 E CA -0.488 56.095 56.400 0.304 0.000 0.764 198 E CB 1.425 31.231 29.700 0.178 0.000 1.104 198 E HN 0.500 nan 8.360 nan 0.000 0.406 199 F N 5.775 125.782 119.950 0.095 0.000 2.495 199 F HA -0.012 4.516 4.527 0.001 0.000 0.339 199 F C 0.105 175.785 175.800 -0.199 0.000 1.226 199 F CA -0.356 57.449 58.000 -0.324 0.000 0.998 199 F CB -0.376 38.504 39.000 -0.200 0.000 1.180 199 F HN 0.195 nan 8.300 nan 0.000 0.611 200 V N 2.104 121.756 119.914 -0.437 0.000 3.553 200 V HA 0.649 4.769 4.120 0.001 0.000 0.287 200 V C 0.149 175.940 176.094 -0.504 0.000 1.111 200 V CA -0.508 61.576 62.300 -0.360 0.000 0.950 200 V CB 1.008 32.741 31.823 -0.150 0.000 1.243 200 V HN 0.567 nan 8.190 nan 0.000 0.443 201 S N -1.598 113.929 115.700 -0.289 0.000 2.578 201 S HA 0.403 4.873 4.470 0.001 0.000 0.301 201 S C 0.985 175.513 174.600 -0.120 0.000 1.091 201 S CA 0.219 58.278 58.200 -0.236 0.000 1.032 201 S CB 1.457 64.556 63.200 -0.168 0.000 1.064 201 S HN 0.927 nan 8.310 nan 0.000 0.508 202 T N 4.518 119.029 114.554 -0.073 0.000 2.624 202 T HA -0.086 4.265 4.350 0.001 0.000 0.268 202 T C -1.156 173.572 174.700 0.046 0.000 1.041 202 T CA 2.006 64.128 62.100 0.037 0.000 1.159 202 T CB -1.432 67.468 68.868 0.054 0.000 0.863 202 T HN 0.550 nan 8.240 nan 0.000 0.434 203 P HA -0.088 nan 4.420 nan 0.000 0.215 203 P C 1.483 178.744 177.300 -0.065 0.000 1.157 203 P CA 1.165 64.242 63.100 -0.038 0.000 0.868 203 P CB -0.038 31.637 31.700 -0.042 0.000 0.788 204 E N -0.869 119.295 120.200 -0.061 0.000 2.274 204 E HA -0.155 4.195 4.350 0.001 0.000 0.194 204 E C 1.815 178.386 176.600 -0.049 0.000 0.996 204 E CA 0.295 56.659 56.400 -0.060 0.000 0.840 204 E CB -0.467 29.195 29.700 -0.063 0.000 0.772 204 E HN -0.016 nan 8.360 nan 0.000 0.491 205 L N 1.267 122.471 121.223 -0.032 0.000 1.955 205 L HA -0.153 4.187 4.340 0.001 0.000 0.213 205 L C 2.355 179.214 176.870 -0.018 0.000 1.072 205 L CA 2.473 57.321 54.840 0.014 0.000 0.755 205 L CB -0.869 41.244 42.059 0.089 0.000 0.888 205 L HN 0.165 nan 8.230 nan 0.000 0.432 206 A N -1.090 121.659 122.820 -0.118 0.000 2.125 206 A HA -0.027 4.293 4.320 0.001 0.000 0.219 206 A C 2.263 179.730 177.584 -0.196 0.000 1.156 206 A CA 1.588 53.446 52.037 -0.299 0.000 0.671 206 A CB -0.980 17.540 19.000 -0.800 0.000 0.794 206 A HN 0.620 nan 8.150 nan 0.000 0.459 207 A N -1.587 121.155 122.820 -0.131 0.000 1.984 207 A HA 0.019 4.340 4.320 0.001 0.000 0.214 207 A C 2.070 179.616 177.584 -0.064 0.000 1.173 207 A CA 1.101 53.079 52.037 -0.098 0.000 0.673 207 A CB -0.119 18.832 19.000 -0.081 0.000 0.830 207 A HN 0.432 nan 8.150 nan 0.000 0.453 208 Q N 0.305 120.081 119.800 -0.040 0.000 2.349 208 Q HA 0.156 4.497 4.340 0.001 0.000 0.209 208 Q C 0.401 176.402 176.000 0.000 0.000 0.920 208 Q CA 0.342 56.136 55.803 -0.016 0.000 0.901 208 Q CB -0.231 28.507 28.738 0.001 0.000 1.021 208 Q HN 0.499 nan 8.270 nan 0.000 0.519 209 S N 2.197 117.905 115.700 0.013 0.000 2.564 209 S HA 0.076 4.547 4.470 0.001 0.000 0.278 209 S C 0.474 175.086 174.600 0.020 0.000 1.333 209 S CA -0.208 58.024 58.200 0.053 0.000 1.048 209 S CB 0.835 64.091 63.200 0.094 0.000 0.900 209 S HN 0.146 nan 8.310 nan 0.000 0.505 210 D N 0.201 120.648 120.400 0.078 0.000 2.392 210 D HA 0.187 4.828 4.640 0.001 0.000 0.206 210 D C -0.634 175.514 176.300 -0.254 0.000 1.046 210 D CA 0.796 54.762 54.000 -0.056 0.000 0.865 210 D CB 0.314 41.162 40.800 0.080 0.000 0.969 210 D HN 0.372 nan 8.370 nan 0.000 0.509 211 F N 0.904 120.850 119.950 -0.008 0.000 2.557 211 F HA 0.365 4.892 4.527 0.001 0.000 0.316 211 F C -0.166 175.655 175.800 0.036 0.000 1.141 211 F CA -0.930 57.074 58.000 0.008 0.000 0.922 211 F CB 1.922 40.916 39.000 -0.009 0.000 1.194 211 F HN -0.300 nan 8.300 nan 0.000 0.443 212 I N 4.881 125.561 120.570 0.183 0.000 2.371 212 I HA 0.310 4.481 4.170 0.001 0.000 0.282 212 I C -0.583 175.523 176.117 -0.018 0.000 1.031 212 I CA -0.598 60.794 61.300 0.154 0.000 1.180 212 I CB 1.087 39.282 38.000 0.324 0.000 1.336 212 I HN 0.190 nan 8.210 nan 0.000 0.467 213 V N 7.197 127.111 119.914 0.000 0.000 2.328 213 V HA 0.271 4.392 4.120 0.001 0.000 0.278 213 V C 0.380 176.409 176.094 -0.109 0.000 1.021 213 V CA -0.732 61.514 62.300 -0.090 0.000 0.838 213 V CB 1.880 33.676 31.823 -0.044 0.000 0.999 213 V HN 0.366 nan 8.190 nan 0.000 0.447 214 V N 5.086 124.871 119.914 -0.215 0.000 2.338 214 V HA 0.552 4.672 4.120 0.001 0.000 0.255 214 V C 0.687 176.716 176.094 -0.109 0.000 1.082 214 V CA -0.044 62.161 62.300 -0.159 0.000 0.951 214 V CB 0.763 32.452 31.823 -0.224 0.000 1.102 214 V HN 0.939 nan 8.190 nan 0.000 0.489 215 A N 5.521 128.303 122.820 -0.064 0.000 2.310 215 A HA 0.846 5.167 4.320 0.001 0.000 0.304 215 A C -0.152 177.419 177.584 -0.022 0.000 1.231 215 A CA -0.104 51.903 52.037 -0.051 0.000 0.799 215 A CB 0.822 19.786 19.000 -0.061 0.000 1.162 215 A HN 1.394 nan 8.150 nan 0.000 0.486 216 C N -0.728 118.563 119.300 -0.015 0.000 3.131 216 C HA 0.688 5.148 4.460 0.001 0.000 0.322 216 C C -0.418 174.580 174.990 0.014 0.000 1.368 216 C CA -0.589 58.433 59.018 0.006 0.000 1.191 216 C CB 0.554 28.303 27.740 0.015 0.000 1.447 216 C HN 0.829 nan 8.230 nan 0.000 0.425 217 S N 0.478 116.194 115.700 0.026 0.000 2.525 217 S HA 0.669 5.140 4.470 0.001 0.000 0.290 217 S C -0.439 174.176 174.600 0.025 0.000 1.152 217 S CA -0.373 57.847 58.200 0.035 0.000 1.072 217 S CB 1.287 64.517 63.200 0.049 0.000 1.027 217 S HN 1.069 nan 8.310 nan 0.000 0.500 218 L N 3.944 125.181 121.223 0.023 0.000 2.485 218 L HA 0.315 4.655 4.340 0.001 0.000 0.275 218 L C 0.567 177.446 176.870 0.015 0.000 1.207 218 L CA 0.775 55.623 54.840 0.014 0.000 0.855 218 L CB 0.277 42.345 42.059 0.014 0.000 1.114 218 L HN 0.814 nan 8.230 nan 0.000 0.485 219 T N 1.299 115.858 114.554 0.008 0.000 2.942 219 T HA 0.579 4.930 4.350 0.001 0.000 0.289 219 T C -2.106 172.596 174.700 0.005 0.000 1.044 219 T CA -1.754 60.351 62.100 0.009 0.000 1.023 219 T CB 1.505 70.378 68.868 0.009 0.000 1.123 219 T HN 0.491 nan 8.240 nan 0.000 0.512 220 P HA 0.262 nan 4.420 nan 0.000 0.244 220 P C 0.528 177.827 177.300 -0.001 0.000 1.211 220 P CA 0.264 63.366 63.100 0.003 0.000 0.760 220 P CB -0.068 31.635 31.700 0.005 0.000 0.961 221 A N -1.734 121.084 122.820 -0.003 0.000 2.340 221 A HA 0.064 4.385 4.320 0.001 0.000 0.213 221 A C 1.815 179.388 177.584 -0.018 0.000 1.299 221 A CA 0.626 52.658 52.037 -0.008 0.000 0.994 221 A CB -0.790 18.207 19.000 -0.006 0.000 1.132 221 A HN 0.219 nan 8.150 nan 0.000 0.519 222 T N -1.446 113.096 114.554 -0.020 0.000 3.067 222 T HA 0.034 4.384 4.350 0.001 0.000 0.261 222 T C 0.755 175.433 174.700 -0.037 0.000 1.110 222 T CA 0.687 62.766 62.100 -0.036 0.000 1.113 222 T CB -0.495 68.353 68.868 -0.035 0.000 0.917 222 T HN 0.512 nan 8.240 nan 0.000 0.499 223 E N 1.496 121.683 120.200 -0.021 0.000 2.603 223 E HA 0.270 4.620 4.350 0.001 0.000 0.242 223 E C 1.273 177.861 176.600 -0.021 0.000 1.083 223 E CA 0.718 57.108 56.400 -0.016 0.000 0.950 223 E CB -0.921 28.775 29.700 -0.007 0.000 0.952 223 E HN 0.557 nan 8.360 nan 0.000 0.498 224 G N 3.648 112.434 108.800 -0.024 0.000 2.194 224 G HA2 -0.340 3.621 3.960 0.001 0.000 0.236 224 G HA3 -0.340 3.621 3.960 0.001 0.000 0.236 224 G C 0.618 175.478 174.900 -0.067 0.000 0.987 224 G CA 0.218 45.301 45.100 -0.028 0.000 0.635 224 G HN 0.627 nan 8.290 nan 0.000 0.520 225 L N 1.738 122.906 121.223 -0.090 0.000 1.987 225 L HA -0.095 4.246 4.340 0.001 0.000 0.230 225 L C 2.057 178.774 176.870 -0.255 0.000 1.089 225 L CA 2.749 57.500 54.840 -0.148 0.000 0.802 225 L CB -0.972 40.988 42.059 -0.165 0.000 0.905 225 L HN 0.588 nan 8.230 nan 0.000 0.441 226 C N 2.209 121.298 119.300 -0.353 0.000 2.833 226 C HA 0.173 4.633 4.460 0.001 0.000 0.394 226 C C 0.604 175.295 174.990 -0.499 0.000 1.136 226 C CA -0.344 58.328 59.018 -0.578 0.000 1.250 226 C CB -3.006 24.522 27.740 -0.354 0.000 1.848 226 C HN 0.721 nan 8.230 nan 0.000 0.572 227 N N 1.149 119.536 118.700 -0.522 0.000 3.061 227 N HA 0.244 4.985 4.740 0.001 0.000 0.346 227 N C 0.860 176.088 175.510 -0.470 0.000 1.392 227 N CA -1.072 51.780 53.050 -0.330 0.000 0.762 227 N CB 0.215 38.640 38.487 -0.103 0.000 1.367 227 N HN 0.217 nan 8.380 nan 0.000 0.607 228 K N -0.798 119.585 120.400 -0.027 0.000 2.218 228 K HA -0.152 4.169 4.320 0.001 0.000 0.205 228 K C 0.094 176.681 176.600 -0.021 0.000 1.046 228 K CA 1.695 58.038 56.287 0.093 0.000 0.933 228 K CB -0.217 32.340 32.500 0.095 0.000 0.728 228 K HN 0.438 nan 8.250 nan 0.000 0.454 229 D N -0.425 119.923 120.400 -0.085 0.000 2.234 229 D HA -0.109 4.532 4.640 0.001 0.000 0.205 229 D C 1.561 177.793 176.300 -0.112 0.000 0.962 229 D CA 0.638 54.596 54.000 -0.071 0.000 0.855 229 D CB -0.051 40.722 40.800 -0.045 0.000 0.951 229 D HN 0.210 nan 8.370 nan 0.000 0.500 230 F N 0.911 120.625 119.950 -0.394 0.000 2.149 230 F HA -0.101 4.427 4.527 0.002 0.000 0.294 230 F C 1.813 177.405 175.800 -0.347 0.000 1.095 230 F CA 1.012 58.757 58.000 -0.424 0.000 1.276 230 F CB -0.229 38.407 39.000 -0.607 0.000 1.023 230 F HN -0.231 nan 8.300 nan 0.000 0.480 231 F N 0.398 120.314 119.950 -0.057 0.000 2.234 231 F HA -0.122 4.406 4.527 0.001 0.000 0.299 231 F C 2.528 178.222 175.800 -0.177 0.000 1.087 231 F CA 1.150 59.055 58.000 -0.158 0.000 1.340 231 F CB -1.556 37.378 39.000 -0.110 0.000 1.031 231 F HN 0.039 nan 8.300 nan 0.000 0.500 232 Q N 1.068 120.872 119.800 0.006 0.000 2.135 232 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 232 Q C 0.779 176.721 176.000 -0.097 0.000 0.981 232 Q CA 1.382 57.167 55.803 -0.031 0.000 0.856 232 Q CB -0.122 28.600 28.738 -0.026 0.000 0.902 232 Q HN 0.293 nan 8.270 nan 0.000 0.425 236 E N 0.011 120.127 120.200 -0.140 0.000 2.153 236 E HA -0.177 4.174 4.350 0.001 0.000 0.194 236 E C 0.888 177.360 176.600 -0.214 0.000 0.988 236 E CA 2.033 58.350 56.400 -0.137 0.000 0.811 236 E CB -0.205 29.436 29.700 -0.098 0.000 0.746 236 E HN 0.667 nan 8.360 nan 0.000 0.466 237 T N -1.405 112.950 114.554 -0.330 0.000 3.129 237 T HA 0.472 4.823 4.350 0.001 0.000 0.251 237 T C 0.815 175.089 174.700 -0.709 0.000 1.117 237 T CA 0.002 61.688 62.100 -0.690 0.000 1.034 237 T CB 0.228 68.539 68.868 -0.928 0.000 0.968 237 T HN 0.347 nan 8.240 nan 0.000 0.526 238 A N 1.071 123.644 122.820 -0.412 0.000 2.292 238 A HA 0.652 4.973 4.320 0.001 0.000 0.265 238 A C -0.128 177.263 177.584 -0.322 0.000 1.133 238 A CA -0.516 51.304 52.037 -0.361 0.000 0.807 238 A CB 0.452 19.336 19.000 -0.194 0.000 1.102 238 A HN 0.427 nan 8.150 nan 0.000 0.502 239 V N -0.281 119.456 119.914 -0.295 0.000 2.623 239 V HA 0.411 4.532 4.120 0.001 0.000 0.304 239 V C -1.129 175.000 176.094 0.059 0.000 1.054 239 V CA -0.234 61.969 62.300 -0.163 0.000 0.882 239 V CB 1.408 33.032 31.823 -0.332 0.000 1.002 239 V HN 0.755 nan 8.190 nan 0.000 0.424 240 F N 6.228 126.174 119.950 -0.007 0.000 2.427 240 F HA 0.776 5.304 4.527 0.001 0.000 0.346 240 F C -0.682 175.158 175.800 0.066 0.000 1.120 240 F CA -0.603 57.448 58.000 0.086 0.000 1.033 240 F CB 0.870 39.954 39.000 0.140 0.000 1.126 240 F HN 0.256 nan 8.300 nan 0.000 0.462 241 I N 5.037 125.308 120.570 -0.497 0.000 2.545 241 I HA 0.327 4.497 4.170 0.001 0.000 0.292 241 I C -1.126 174.647 176.117 -0.574 0.000 1.040 241 I CA -0.875 60.208 61.300 -0.363 0.000 1.068 241 I CB 1.689 39.595 38.000 -0.156 0.000 1.251 241 I HN 0.575 nan 8.210 nan 0.000 0.424 242 N N 5.372 123.872 118.700 -0.333 0.000 2.480 242 N HA 0.548 5.288 4.740 0.001 0.000 0.289 242 N C -0.548 174.875 175.510 -0.146 0.000 1.073 242 N CA -0.462 52.437 53.050 -0.251 0.000 0.885 242 N CB 1.240 39.650 38.487 -0.129 0.000 1.421 242 N HN 0.499 nan 8.380 nan 0.000 0.503 243 I N 0.945 121.435 120.570 -0.134 0.000 3.491 243 I HA 0.443 4.613 4.170 0.001 0.000 0.332 243 I C 0.627 176.687 176.117 -0.096 0.000 1.565 243 I CA -0.319 60.913 61.300 -0.113 0.000 1.050 243 I CB 0.144 38.093 38.000 -0.084 0.000 1.348 243 I HN 0.364 nan 8.210 nan 0.000 0.506 244 S N -0.173 115.470 115.700 -0.096 0.000 3.049 244 S HA 0.561 5.032 4.470 0.001 0.000 0.182 244 S C 0.783 175.342 174.600 -0.070 0.000 0.725 244 S CA -0.270 57.896 58.200 -0.057 0.000 0.811 244 S CB 0.431 63.607 63.200 -0.039 0.000 0.801 244 S HN 0.231 nan 8.310 nan 0.000 0.627 245 R N -0.107 120.358 120.500 -0.059 0.000 2.740 245 R HA 0.562 4.903 4.340 0.001 0.000 0.273 245 R C 0.760 177.037 176.300 -0.038 0.000 0.998 245 R CA -0.068 56.002 56.100 -0.050 0.000 0.900 245 R CB 1.194 31.489 30.300 -0.009 0.000 1.223 245 R HN 0.523 nan 8.270 nan 0.000 0.466 246 G N 0.360 109.138 108.800 -0.036 0.000 2.572 246 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 246 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 246 G C 0.664 175.572 174.900 0.013 0.000 1.133 246 G CA 0.201 45.295 45.100 -0.009 0.000 0.791 246 G HN 0.531 nan 8.290 nan 0.000 0.538 247 D N 0.962 121.364 120.400 0.004 0.000 2.106 247 D HA -0.155 4.485 4.640 0.001 0.000 0.191 247 D C 2.722 179.028 176.300 0.010 0.000 0.997 247 D CA 1.437 55.441 54.000 0.006 0.000 0.834 247 D CB -0.234 40.566 40.800 -0.000 0.000 0.956 247 D HN 0.217 nan 8.370 nan 0.000 0.448 248 V N 1.236 121.154 119.914 0.007 0.000 2.469 248 V HA -0.152 3.968 4.120 0.001 0.000 0.251 248 V C 1.401 177.509 176.094 0.024 0.000 1.064 248 V CA 0.825 63.122 62.300 -0.005 0.000 1.066 248 V CB -0.396 31.419 31.823 -0.014 0.000 0.667 248 V HN -0.041 nan 8.190 nan 0.000 0.461 249 V N 1.623 121.585 119.914 0.081 0.000 2.546 249 V HA 0.210 4.330 4.120 0.001 0.000 0.284 249 V C 0.342 176.499 176.094 0.105 0.000 1.050 249 V CA -0.329 62.052 62.300 0.136 0.000 0.981 249 V CB 1.326 33.262 31.823 0.189 0.000 0.990 249 V HN 0.500 nan 8.190 nan 0.000 0.474 250 N N 3.639 122.425 118.700 0.144 0.000 2.816 250 N HA 0.168 4.909 4.740 0.001 0.000 0.236 250 N C 0.751 176.337 175.510 0.127 0.000 1.076 250 N CA -0.340 52.783 53.050 0.122 0.000 0.902 250 N CB 1.141 39.703 38.487 0.126 0.000 1.149 250 N HN 0.691 nan 8.380 nan 0.000 0.506 251 Q N 0.724 120.584 119.800 0.101 0.000 2.641 251 Q HA -0.158 4.183 4.340 0.001 0.000 0.220 251 Q C -0.240 175.836 176.000 0.127 0.000 0.977 251 Q CA 1.192 57.061 55.803 0.109 0.000 0.930 251 Q CB 0.258 29.073 28.738 0.128 0.000 0.976 251 Q HN 0.535 nan 8.270 nan 0.000 0.563 252 D N -1.042 119.420 120.400 0.105 0.000 2.531 252 D HA -0.029 4.611 4.640 0.001 0.000 0.263 252 D C 0.942 177.330 176.300 0.146 0.000 1.057 252 D CA 0.158 54.207 54.000 0.082 0.000 0.909 252 D CB 0.140 40.948 40.800 0.014 0.000 1.236 252 D HN 0.008 nan 8.370 nan 0.000 0.494 253 D N 0.679 121.178 120.400 0.165 0.000 2.084 253 D HA -0.077 4.563 4.640 0.001 0.000 0.196 253 D C 2.137 178.467 176.300 0.050 0.000 0.985 253 D CA 0.453 54.603 54.000 0.250 0.000 0.826 253 D CB -0.249 40.815 40.800 0.440 0.000 0.978 253 D HN 0.078 nan 8.370 nan 0.000 0.456 254 L N 0.117 121.189 121.223 -0.252 0.000 2.127 254 L HA -0.225 4.115 4.340 0.001 0.000 0.211 254 L C 2.363 178.958 176.870 -0.458 0.000 1.089 254 L CA 1.278 55.484 54.840 -1.056 0.000 0.757 254 L CB -0.374 41.221 42.059 -0.773 0.000 0.899 254 L HN 0.039 nan 8.230 nan 0.000 0.434 255 Y N -0.124 120.029 120.300 -0.245 0.000 2.151 255 Y HA -0.376 4.174 4.550 0.001 0.000 0.284 255 Y C 2.631 178.452 175.900 -0.133 0.000 1.166 255 Y CA 2.184 60.201 58.100 -0.139 0.000 1.163 255 Y CB -0.174 38.251 38.460 -0.058 0.000 0.974 255 Y HN 0.288 nan 8.280 nan 0.000 0.511 256 Q N 0.404 120.203 119.800 -0.002 0.000 2.020 256 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 256 Q C 2.533 178.436 176.000 -0.162 0.000 0.982 256 Q CA 2.128 57.908 55.803 -0.038 0.000 0.838 256 Q CB -0.989 27.783 28.738 0.057 0.000 0.899 256 Q HN 0.580 nan 8.270 nan 0.000 0.423 257 A N -0.062 122.633 122.820 -0.208 0.000 1.948 257 A HA -0.201 4.120 4.320 0.001 0.000 0.220 257 A C 2.061 179.505 177.584 -0.233 0.000 1.177 257 A CA 1.742 53.646 52.037 -0.221 0.000 0.636 257 A CB -0.775 18.015 19.000 -0.351 0.000 0.815 257 A HN 0.417 nan 8.150 nan 0.000 0.449 258 L N -1.583 119.459 121.223 -0.302 0.000 2.127 258 L HA -0.004 4.336 4.340 0.001 0.000 0.203 258 L C 3.007 179.707 176.870 -0.282 0.000 1.080 258 L CA 0.818 55.498 54.840 -0.267 0.000 0.768 258 L CB -0.585 41.307 42.059 -0.277 0.000 0.924 258 L HN 0.385 nan 8.230 nan 0.000 0.444 259 A N 0.175 122.744 122.820 -0.417 0.000 2.015 259 A HA -0.161 4.160 4.320 0.001 0.000 0.219 259 A C 2.453 179.916 177.584 -0.202 0.000 1.163 259 A CA 2.037 53.834 52.037 -0.399 0.000 0.646 259 A CB -0.331 18.271 19.000 -0.664 0.000 0.806 259 A HN 0.527 nan 8.150 nan 0.000 0.448 260 S N -3.422 112.183 115.700 -0.159 0.000 2.620 260 S HA 0.472 4.943 4.470 0.001 0.000 0.234 260 S C 1.314 175.865 174.600 -0.082 0.000 1.064 260 S CA 1.169 59.314 58.200 -0.092 0.000 0.920 260 S CB 0.278 63.441 63.200 -0.061 0.000 0.826 260 S HN 1.614 nan 8.310 nan 0.000 0.557 261 G N 0.888 109.631 108.800 -0.095 0.000 2.834 261 G HA2 -0.043 3.917 3.960 0.001 0.000 0.217 261 G HA3 -0.043 3.917 3.960 0.001 0.000 0.217 261 G C 0.778 175.631 174.900 -0.079 0.000 0.974 261 G CA 0.128 45.179 45.100 -0.081 0.000 0.826 261 G HN 0.190 nan 8.290 nan 0.000 0.584 262 K N 0.397 120.750 120.400 -0.079 0.000 2.074 262 K HA -0.043 4.278 4.320 0.001 0.000 0.209 262 K C 1.532 178.087 176.600 -0.076 0.000 1.048 262 K CA 1.789 58.040 56.287 -0.060 0.000 0.926 262 K CB -0.290 32.193 32.500 -0.029 0.000 0.713 262 K HN 0.864 nan 8.250 nan 0.000 0.444 263 I N -5.318 115.189 120.570 -0.105 0.000 2.892 263 I HA 0.444 4.614 4.170 0.001 0.000 0.306 263 I C 0.843 176.891 176.117 -0.115 0.000 1.078 263 I CA -0.681 60.554 61.300 -0.108 0.000 1.032 263 I CB 2.153 40.099 38.000 -0.090 0.000 1.229 263 I HN -0.211 nan 8.210 nan 0.000 0.435 264 A N 3.559 126.304 122.820 -0.124 0.000 1.929 264 A HA 0.630 4.950 4.320 0.001 0.000 0.216 264 A C 1.108 178.658 177.584 -0.057 0.000 1.176 264 A CA 1.368 53.355 52.037 -0.083 0.000 0.628 264 A CB -0.379 18.560 19.000 -0.101 0.000 0.816 264 A HN 1.373 nan 8.150 nan 0.000 0.444 265 A N -3.001 119.783 122.820 -0.060 0.000 2.567 265 A HA 0.682 5.002 4.320 0.001 0.000 0.291 265 A C -0.849 176.738 177.584 0.006 0.000 1.048 265 A CA 0.021 52.035 52.037 -0.038 0.000 0.661 265 A CB -0.072 18.915 19.000 -0.022 0.000 1.288 265 A HN 1.730 nan 8.150 nan 0.000 0.424 266 A N -0.454 122.377 122.820 0.020 0.000 2.475 266 A HA 0.921 5.241 4.320 0.001 0.000 0.301 266 A C -0.128 177.495 177.584 0.066 0.000 1.059 266 A CA -0.114 51.984 52.037 0.102 0.000 0.710 266 A CB 1.762 20.833 19.000 0.119 0.000 1.288 266 A HN 2.399 nan 8.150 nan 0.000 0.408 267 G N 0.826 109.670 108.800 0.073 0.000 2.723 267 G HA2 0.593 4.554 3.960 0.001 0.000 0.295 267 G HA3 0.593 4.554 3.960 0.001 0.000 0.295 267 G C -1.182 173.724 174.900 0.010 0.000 1.464 267 G CA -0.404 44.711 45.100 0.024 0.000 1.012 267 G HN 0.691 nan 8.290 nan 0.000 0.522 268 L N 1.572 122.798 121.223 0.005 0.000 2.365 268 L HA 0.510 4.850 4.340 0.001 0.000 0.273 268 L C -0.287 176.556 176.870 -0.044 0.000 1.000 268 L CA -0.843 53.987 54.840 -0.016 0.000 0.819 268 L CB 2.690 44.757 42.059 0.014 0.000 1.284 268 L HN 0.530 nan 8.230 nan 0.000 0.418 269 D N 1.626 121.979 120.400 -0.078 0.000 2.501 269 D HA 0.277 4.918 4.640 0.001 0.000 0.224 269 D C -0.733 175.451 176.300 -0.193 0.000 1.202 269 D CA 0.139 54.088 54.000 -0.084 0.000 0.829 269 D CB 0.802 41.567 40.800 -0.058 0.000 1.023 269 D HN 0.282 nan 8.370 nan 0.000 0.499 270 V N -2.053 117.735 119.914 -0.209 0.000 3.048 270 V HA 0.858 4.979 4.120 0.001 0.000 0.303 270 V C -0.574 175.432 176.094 -0.148 0.000 1.214 270 V CA -0.496 61.613 62.300 -0.319 0.000 0.984 270 V CB 1.396 32.985 31.823 -0.390 0.000 1.054 270 V HN 0.093 nan 8.190 nan 0.000 0.430 271 T N -0.585 113.899 114.554 -0.118 0.000 2.843 271 T HA 0.816 5.166 4.350 0.001 0.000 0.302 271 T C -0.469 174.204 174.700 -0.045 0.000 1.232 271 T CA -0.063 61.998 62.100 -0.065 0.000 1.009 271 T CB 1.761 70.586 68.868 -0.072 0.000 1.254 271 T HN 2.117 nan 8.240 nan 0.000 0.504 272 S N 1.555 117.238 115.700 -0.029 0.000 2.733 272 S HA 0.715 5.186 4.470 0.001 0.000 0.307 272 S C -2.660 171.937 174.600 -0.005 0.000 1.127 272 S CA -1.012 57.181 58.200 -0.013 0.000 1.097 272 S CB 1.085 64.285 63.200 0.000 0.000 1.003 272 S HN 0.832 nan 8.310 nan 0.000 0.477 273 P HA 0.582 nan 4.420 nan 0.000 0.310 273 P C -1.008 176.285 177.300 -0.012 0.000 1.309 273 P CA -0.644 62.452 63.100 -0.007 0.000 0.769 273 P CB 1.010 32.711 31.700 0.002 0.000 1.327 274 E N -0.012 120.190 120.200 0.002 0.000 2.234 274 E HA 0.418 4.768 4.350 0.001 0.000 0.266 274 E C -1.865 174.745 176.600 0.017 0.000 0.877 274 E CA -1.616 54.792 56.400 0.012 0.000 0.758 274 E CB 1.108 30.834 29.700 0.043 0.000 1.170 274 E HN 0.449 nan 8.360 nan 0.000 0.415 275 P HA 0.215 nan 4.420 nan 0.000 0.276 275 P C -1.005 176.290 177.300 -0.010 0.000 1.252 275 P CA -0.706 62.399 63.100 0.008 0.000 0.802 275 P CB 0.874 32.584 31.700 0.015 0.000 1.035 276 L N 2.710 123.911 121.223 -0.037 0.000 2.281 276 L HA 0.363 4.703 4.340 0.001 0.000 0.285 276 L C -2.172 174.673 176.870 -0.042 0.000 1.074 276 L CA -1.785 53.000 54.840 -0.093 0.000 0.817 276 L CB -0.106 41.854 42.059 -0.164 0.000 1.168 276 L HN 0.286 nan 8.230 nan 0.000 0.434 277 P HA 0.099 nan 4.420 nan 0.000 0.269 277 P C 0.558 177.909 177.300 0.085 0.000 1.211 277 P CA 0.074 63.221 63.100 0.078 0.000 0.781 277 P CB 0.445 32.236 31.700 0.152 0.000 0.877 278 T N -1.574 113.022 114.554 0.071 0.000 2.590 278 T HA -0.174 4.177 4.350 0.001 0.000 0.257 278 T C 1.267 176.018 174.700 0.085 0.000 1.080 278 T CA 1.335 63.473 62.100 0.063 0.000 1.180 278 T CB -1.385 67.509 68.868 0.044 0.000 0.865 278 T HN 0.587 nan 8.240 nan 0.000 0.403 279 N N 1.255 119.997 118.700 0.070 0.000 2.635 279 N HA -0.164 4.576 4.740 0.001 0.000 0.191 279 N C 0.849 176.402 175.510 0.072 0.000 1.155 279 N CA -0.012 53.072 53.050 0.057 0.000 0.927 279 N CB -0.783 37.721 38.487 0.028 0.000 0.976 279 N HN 0.537 nan 8.380 nan 0.000 0.448 280 H N 2.253 121.326 119.070 0.004 0.000 2.964 280 H HA 0.029 4.586 4.556 0.001 0.000 0.368 280 H C -1.413 173.917 175.328 0.004 0.000 1.212 280 H CA -0.551 55.495 56.048 -0.003 0.000 1.421 280 H CB 1.238 31.002 29.762 0.003 0.000 1.385 280 H HN -0.025 nan 8.280 nan 0.000 0.614 281 P HA -0.096 nan 4.420 nan 0.000 0.212 281 P C 2.136 179.637 177.300 0.335 0.000 1.180 281 P CA 0.614 63.790 63.100 0.127 0.000 0.902 281 P CB 0.196 31.781 31.700 -0.192 0.000 0.778 282 L N -0.827 120.655 121.223 0.431 0.000 2.085 282 L HA -0.221 4.120 4.340 0.001 0.000 0.218 282 L C 2.069 179.024 176.870 0.142 0.000 1.080 282 L CA 1.646 56.633 54.840 0.245 0.000 0.776 282 L CB -0.680 41.428 42.059 0.081 0.000 0.891 282 L HN 0.029 nan 8.230 nan 0.000 0.437 283 L N -0.240 121.055 121.223 0.119 0.000 2.627 283 L HA -0.034 4.306 4.340 0.001 0.000 0.233 283 L C 1.209 178.126 176.870 0.078 0.000 1.144 283 L CA 0.549 55.429 54.840 0.067 0.000 0.892 283 L CB -0.111 41.973 42.059 0.041 0.000 1.039 283 L HN 0.346 nan 8.230 nan 0.000 0.442 284 T N -2.266 112.357 114.554 0.115 0.000 3.260 284 T HA 0.353 4.703 4.350 0.001 0.000 0.254 284 T C -0.007 174.736 174.700 0.071 0.000 0.951 284 T CA -0.260 61.896 62.100 0.094 0.000 0.918 284 T CB -0.378 68.559 68.868 0.115 0.000 1.098 284 T HN 0.050 nan 8.240 nan 0.000 0.563 285 L N 1.187 122.433 121.223 0.038 0.000 2.457 285 L HA 0.446 4.786 4.340 0.001 0.000 0.266 285 L C 1.063 177.920 176.870 -0.020 0.000 0.979 285 L CA -1.001 53.832 54.840 -0.012 0.000 0.857 285 L CB 1.976 44.000 42.059 -0.059 0.000 1.213 285 L HN 0.007 nan 8.230 nan 0.000 0.418 286 K N 1.328 121.714 120.400 -0.022 0.000 2.052 286 K HA -0.214 4.107 4.320 0.001 0.000 0.215 286 K C 1.234 177.813 176.600 -0.035 0.000 1.053 286 K CA 2.132 58.405 56.287 -0.024 0.000 0.934 286 K CB -0.137 32.347 32.500 -0.026 0.000 0.717 286 K HN 0.695 nan 8.250 nan 0.000 0.450 287 N N 1.058 119.730 118.700 -0.048 0.000 2.617 287 N HA -0.069 4.672 4.740 0.001 0.000 0.198 287 N C 0.281 175.764 175.510 -0.045 0.000 1.317 287 N CA 0.450 53.469 53.050 -0.051 0.000 0.892 287 N CB -1.065 37.383 38.487 -0.064 0.000 1.041 287 N HN 0.261 nan 8.380 nan 0.000 0.450 288 C N -1.111 118.169 119.300 -0.034 0.000 2.376 288 C HA 0.771 5.231 4.460 0.001 0.000 0.335 288 C C -0.095 174.888 174.990 -0.012 0.000 1.229 288 C CA -0.914 58.092 59.018 -0.020 0.000 1.867 288 C CB 1.116 28.849 27.740 -0.011 0.000 2.319 288 C HN 0.052 nan 8.230 nan 0.000 0.515 289 V N 5.568 125.480 119.914 -0.004 0.000 2.380 289 V HA 0.372 4.492 4.120 0.001 0.000 0.272 289 V C -0.221 175.870 176.094 -0.006 0.000 1.011 289 V CA -0.018 62.278 62.300 -0.007 0.000 0.826 289 V CB 0.557 32.376 31.823 -0.007 0.000 1.040 289 V HN 0.863 nan 8.190 nan 0.000 0.441 290 I N 5.303 125.868 120.570 -0.009 0.000 2.354 290 I HA 0.499 4.670 4.170 0.001 0.000 0.292 290 I C -0.437 175.672 176.117 -0.013 0.000 0.989 290 I CA -0.432 60.860 61.300 -0.014 0.000 1.188 290 I CB 1.713 39.700 38.000 -0.022 0.000 1.342 290 I HN 0.321 nan 8.210 nan 0.000 0.457 291 L N 7.525 128.739 121.223 -0.015 0.000 2.330 291 L HA 0.485 4.825 4.340 0.001 0.000 0.271 291 L C -1.962 174.912 176.870 0.006 0.000 1.013 291 L CA -1.663 53.174 54.840 -0.005 0.000 0.816 291 L CB 1.713 43.769 42.059 -0.005 0.000 1.287 291 L HN 0.390 nan 8.230 nan 0.000 0.435 292 P HA -0.025 nan 4.420 nan 0.000 0.237 292 P C -0.082 177.290 177.300 0.119 0.000 1.723 292 P CA 0.092 63.221 63.100 0.048 0.000 0.882 292 P CB -0.496 31.222 31.700 0.031 0.000 1.810 293 H N 1.083 120.139 119.070 -0.024 0.000 2.794 293 H HA -0.128 4.429 4.556 0.001 0.000 0.334 293 H C 0.321 175.632 175.328 -0.029 0.000 1.154 293 H CA -0.204 55.828 56.048 -0.027 0.000 1.129 293 H CB -0.937 28.809 29.762 -0.027 0.000 1.600 293 H HN 0.407 nan 8.280 nan 0.000 0.410 294 I N -1.200 119.445 120.570 0.124 0.000 3.816 294 I HA 0.361 4.532 4.170 0.001 0.000 0.334 294 I C 1.749 177.885 176.117 0.032 0.000 1.551 294 I CA 0.070 61.395 61.300 0.042 0.000 1.153 294 I CB 0.389 38.393 38.000 0.008 0.000 1.197 294 I HN 0.362 nan 8.210 nan 0.000 0.439 295 G N 2.419 111.267 108.800 0.080 0.000 2.599 295 G HA2 -0.343 3.617 3.960 0.001 0.000 0.219 295 G HA3 -0.343 3.617 3.960 0.001 0.000 0.219 295 G C 1.363 176.265 174.900 0.004 0.000 1.193 295 G CA 1.399 46.524 45.100 0.043 0.000 0.778 295 G HN 0.638 nan 8.290 nan 0.000 0.589 296 S N 0.026 115.723 115.700 -0.006 0.000 2.677 296 S HA 0.611 5.081 4.470 0.001 0.000 0.246 296 S C 0.921 175.496 174.600 -0.042 0.000 1.005 296 S CA 0.355 58.540 58.200 -0.025 0.000 1.062 296 S CB 0.640 63.824 63.200 -0.028 0.000 0.778 296 S HN 0.651 nan 8.310 nan 0.000 0.461 297 A N 2.275 125.067 122.820 -0.048 0.000 3.077 297 A HA 0.505 4.826 4.320 0.001 0.000 0.255 297 A C 0.744 178.255 177.584 -0.123 0.000 1.728 297 A CA -0.283 51.708 52.037 -0.078 0.000 1.383 297 A CB -1.087 17.873 19.000 -0.068 0.000 1.097 297 A HN 0.637 nan 8.150 nan 0.000 0.634 298 T N -3.560 110.921 114.554 -0.121 0.000 2.900 298 T HA 0.461 4.812 4.350 0.001 0.000 0.295 298 T C 0.751 175.368 174.700 -0.137 0.000 1.044 298 T CA -0.611 61.394 62.100 -0.159 0.000 0.995 298 T CB 0.861 69.688 68.868 -0.068 0.000 1.072 298 T HN 0.379 nan 8.240 nan 0.000 0.473 299 H N 1.191 120.258 119.070 -0.005 0.000 2.319 299 H HA -0.089 4.467 4.556 0.001 0.000 0.297 299 H C 2.295 177.619 175.328 -0.007 0.000 1.097 299 H CA 2.207 58.251 56.048 -0.006 0.000 1.285 299 H CB -0.074 29.685 29.762 -0.005 0.000 1.368 299 H HN 0.543 nan 8.280 nan 0.000 0.495 300 R N 0.748 121.316 120.500 0.114 0.000 2.081 300 R HA -0.084 4.256 4.340 0.001 0.000 0.235 300 R C 2.332 178.649 176.300 0.029 0.000 1.131 300 R CA 1.912 58.047 56.100 0.058 0.000 0.960 300 R CB -0.753 29.572 30.300 0.041 0.000 0.856 300 R HN 0.252 nan 8.270 nan 0.000 0.436 301 T N 1.119 115.680 114.554 0.012 0.000 2.668 301 T HA -0.053 4.298 4.350 0.001 0.000 0.262 301 T C 1.770 176.468 174.700 -0.003 0.000 1.045 301 T CA 1.196 63.294 62.100 -0.003 0.000 1.152 301 T CB -0.153 68.705 68.868 -0.017 0.000 0.864 301 T HN 0.147 nan 8.240 nan 0.000 0.419 302 R N 1.634 122.132 120.500 -0.003 0.000 2.091 302 R HA 0.001 4.342 4.340 0.001 0.000 0.238 302 R C 2.222 178.529 176.300 0.012 0.000 1.136 302 R CA 1.093 57.192 56.100 -0.001 0.000 0.959 302 R CB -1.058 29.241 30.300 -0.002 0.000 0.856 302 R HN 0.413 nan 8.270 nan 0.000 0.437 303 N N 0.131 118.847 118.700 0.028 0.000 2.120 303 N HA -0.081 4.660 4.740 0.001 0.000 0.188 303 N C 0.691 176.208 175.510 0.012 0.000 1.024 303 N CA 0.890 53.955 53.050 0.025 0.000 0.852 303 N CB -0.478 38.029 38.487 0.033 0.000 1.003 303 N HN 0.167 nan 8.380 nan 0.000 0.424 307 L N 2.572 123.799 121.223 0.006 0.000 2.131 307 L HA 0.285 4.626 4.340 0.001 0.000 0.210 307 L C 1.954 178.829 176.870 0.007 0.000 1.092 307 L CA 1.957 56.800 54.840 0.006 0.000 0.759 307 L CB -0.594 41.467 42.059 0.003 0.000 0.903 307 L HN 0.576 nan 8.230 nan 0.000 0.435 308 L N -0.618 120.609 121.223 0.006 0.000 2.109 308 L HA 0.050 4.390 4.340 0.001 0.000 0.207 308 L C 2.494 179.377 176.870 0.021 0.000 1.086 308 L CA 1.792 56.636 54.840 0.006 0.000 0.760 308 L CB -0.930 41.125 42.059 -0.007 0.000 0.910 308 L HN 0.251 nan 8.230 nan 0.000 0.437 309 A N -0.494 122.342 122.820 0.027 0.000 1.902 309 A HA -0.121 4.199 4.320 0.001 0.000 0.217 309 A C 2.435 180.041 177.584 0.037 0.000 1.181 309 A CA 1.790 53.852 52.037 0.043 0.000 0.623 309 A CB -1.109 17.915 19.000 0.040 0.000 0.818 309 A HN 0.529 nan 8.150 nan 0.000 0.443 310 A N 0.557 123.392 122.820 0.025 0.000 1.841 310 A HA -0.243 4.078 4.320 0.001 0.000 0.216 310 A C 1.935 179.534 177.584 0.024 0.000 1.199 310 A CA 1.910 53.960 52.037 0.021 0.000 0.621 310 A CB -0.843 18.166 19.000 0.014 0.000 0.835 310 A HN 0.533 nan 8.150 nan 0.000 0.445 311 N N 0.832 119.544 118.700 0.020 0.000 2.091 311 N HA -0.180 4.560 4.740 0.001 0.000 0.193 311 N C 1.457 176.984 175.510 0.028 0.000 1.021 311 N CA 1.662 54.724 53.050 0.020 0.000 0.862 311 N CB -0.699 37.797 38.487 0.014 0.000 1.018 311 N HN 0.522 nan 8.380 nan 0.000 0.429 312 N N 1.156 119.879 118.700 0.037 0.000 2.120 312 N HA -0.110 4.631 4.740 0.001 0.000 0.188 312 N C 1.788 177.327 175.510 0.047 0.000 1.024 312 N CA 0.267 53.346 53.050 0.050 0.000 0.852 312 N CB -0.557 37.975 38.487 0.074 0.000 1.003 312 N HN 0.205 nan 8.380 nan 0.000 0.424 313 L N 1.404 122.654 121.223 0.045 0.000 1.956 313 L HA -0.173 4.168 4.340 0.001 0.000 0.216 313 L C 1.903 178.796 176.870 0.038 0.000 1.073 313 L CA 1.688 56.555 54.840 0.044 0.000 0.762 313 L CB -1.069 41.015 42.059 0.041 0.000 0.889 313 L HN 0.073 nan 8.230 nan 0.000 0.433 314 L N 0.379 121.620 121.223 0.030 0.000 2.013 314 L HA -0.190 4.151 4.340 0.001 0.000 0.212 314 L C 2.933 179.817 176.870 0.023 0.000 1.073 314 L CA 2.171 57.025 54.840 0.023 0.000 0.753 314 L CB -2.272 39.797 42.059 0.017 0.000 0.890 314 L HN 0.385 nan 8.230 nan 0.000 0.432 315 A N -0.193 122.642 122.820 0.025 0.000 2.070 315 A HA -0.029 4.292 4.320 0.001 0.000 0.220 315 A C 2.425 180.026 177.584 0.029 0.000 1.159 315 A CA 1.424 53.476 52.037 0.025 0.000 0.656 315 A CB -0.918 18.098 19.000 0.026 0.000 0.800 315 A HN 0.455 nan 8.150 nan 0.000 0.453 316 G N -0.719 108.102 108.800 0.035 0.000 2.421 316 G HA2 0.058 4.018 3.960 0.001 0.000 0.217 316 G HA3 0.058 4.018 3.960 0.001 0.000 0.217 316 G C 1.243 176.166 174.900 0.038 0.000 1.143 316 G CA 0.877 46.000 45.100 0.037 0.000 0.784 316 G HN 0.406 nan 8.290 nan 0.000 0.541 317 L N -0.638 120.608 121.223 0.038 0.000 2.585 317 L HA 0.351 4.692 4.340 0.001 0.000 0.226 317 L C 2.315 179.200 176.870 0.024 0.000 1.113 317 L CA 0.307 55.170 54.840 0.039 0.000 0.876 317 L CB 0.397 42.478 42.059 0.038 0.000 1.072 317 L HN 0.009 nan 8.230 nan 0.000 0.468 318 R N -0.193 120.319 120.500 0.020 0.000 2.427 318 R HA 0.308 4.648 4.340 0.001 0.000 0.262 318 R C 0.647 176.956 176.300 0.014 0.000 0.943 318 R CA 0.350 56.458 56.100 0.013 0.000 1.081 318 R CB 0.425 30.731 30.300 0.010 0.000 1.166 318 R HN 0.185 nan 8.270 nan 0.000 0.534 319 G N 2.247 111.058 108.800 0.019 0.000 2.363 319 G HA2 -0.287 3.674 3.960 0.001 0.000 0.286 319 G HA3 -0.287 3.674 3.960 0.001 0.000 0.286 319 G C -0.463 174.446 174.900 0.015 0.000 0.975 319 G CA 0.528 45.638 45.100 0.017 0.000 1.309 319 G HN 0.412 nan 8.290 nan 0.000 0.491 320 E N 0.210 120.420 120.200 0.016 0.000 2.460 320 E HA 0.536 4.887 4.350 0.001 0.000 0.277 320 E C -2.163 174.447 176.600 0.018 0.000 1.010 320 E CA -1.591 54.818 56.400 0.015 0.000 0.838 320 E CB 1.481 31.189 29.700 0.014 0.000 1.448 320 E HN 0.262 nan 8.360 nan 0.000 0.462 324 S N 0.080 115.795 115.700 0.026 0.000 2.645 324 S HA 0.253 4.723 4.470 0.001 0.000 0.168 324 S C -0.377 174.327 174.600 0.173 0.000 0.988 324 S CA -0.553 57.656 58.200 0.015 0.000 1.132 324 S CB 0.461 63.601 63.200 -0.100 0.000 1.691 324 S HN 0.330 nan 8.310 nan 0.000 0.457 325 E N 1.657 121.965 120.200 0.180 0.000 2.331 325 E HA 0.522 4.872 4.350 0.001 0.000 0.272 325 E C -0.185 176.589 176.600 0.289 0.000 1.036 325 E CA -0.790 55.737 56.400 0.211 0.000 0.864 325 E CB 0.677 30.438 29.700 0.101 0.000 1.035 325 E HN 0.460 nan 8.360 nan 0.000 0.408 326 L N 0.000 121.304 121.223 0.134 0.000 2.949 326 L HA 0.000 4.341 4.340 0.001 0.000 0.249 326 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 326 L CB 0.000 41.694 42.059 -0.609 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502