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 3ppi_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIKQFEGASA IVSGGAGGLG EATVRRLHAD GLGVVIADLA AEKGKALADE DATA SEQUENCE LGNRAEFVST NVTSEDSVLA AIEAANQLGR LRYAVVAHGG FGVAQRIVQR DATA SEQUENCE DGSPADMGGF TKTIDLYLNG TYNVARLVAA SIAAAEPREN GERGALVLTA DATA SEQUENCE SIAGYEGQIG QTAYAAAKAG VIGLTIAAAR DLSSAGIRVN TIAPGTMKTP DATA SEQUENCE IMESVGEEAL AKFAANIPFP KRLGTPDEFA DAAAFLLTNG YINGEVMRLD DATA SEQUENCE GAQRFTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.118 62.100 0.029 0.000 1.349 2 T CB 0.000 68.900 68.868 0.053 0.000 0.612 3 I N 0.148 120.693 120.570 -0.042 0.000 2.696 3 I HA 0.589 4.762 4.170 0.006 0.000 0.284 3 I C 1.524 177.577 176.117 -0.107 0.000 1.129 3 I CA -0.458 60.762 61.300 -0.134 0.000 1.410 3 I CB 0.525 38.346 38.000 -0.300 0.000 1.399 3 I HN 0.740 nan 8.210 nan 0.000 0.579 4 K N 3.888 124.234 120.400 -0.091 0.000 2.074 4 K HA -0.218 4.106 4.320 0.006 0.000 0.209 4 K C 1.749 178.342 176.600 -0.012 0.000 1.048 4 K CA 2.477 58.742 56.287 -0.037 0.000 0.926 4 K CB -1.342 31.137 32.500 -0.034 0.000 0.713 4 K HN 0.895 nan 8.250 nan 0.000 0.444 5 Q N -0.982 118.763 119.800 -0.092 0.000 2.152 5 Q HA -0.057 4.286 4.340 0.006 0.000 0.206 5 Q C 1.722 177.903 176.000 0.302 0.000 0.985 5 Q CA 1.948 57.758 55.803 0.012 0.000 0.863 5 Q CB -0.188 28.437 28.738 -0.189 0.000 0.904 5 Q HN 0.689 nan 8.270 nan 0.000 0.422 6 F N -0.101 119.885 119.950 0.059 0.000 2.749 6 F HA 0.220 4.752 4.527 0.007 0.000 0.300 6 F C 0.936 176.776 175.800 0.066 0.000 1.103 6 F CA -0.148 57.896 58.000 0.074 0.000 1.342 6 F CB -0.961 38.031 39.000 -0.013 0.000 1.098 6 F HN -0.018 nan 8.300 nan 0.000 0.586 7 E N 0.401 120.729 120.200 0.214 0.000 2.493 7 E HA 0.365 4.718 4.350 0.006 0.000 0.255 7 E C 1.524 178.190 176.600 0.109 0.000 0.999 7 E CA 0.400 56.874 56.400 0.124 0.000 0.934 7 E CB -0.789 28.956 29.700 0.075 0.000 0.940 7 E HN 0.633 nan 8.360 nan 0.000 0.473 8 G N 0.518 109.367 108.800 0.081 0.000 2.162 8 G HA2 0.103 4.066 3.960 0.006 0.000 0.260 8 G HA3 0.103 4.066 3.960 0.006 0.000 0.260 8 G C 0.639 175.575 174.900 0.060 0.000 0.976 8 G CA 0.832 45.966 45.100 0.057 0.000 0.655 8 G HN 1.967 nan 8.290 nan 0.000 0.533 9 A N -0.521 122.356 122.820 0.094 0.000 2.281 9 A HA 0.972 5.295 4.320 0.006 0.000 0.329 9 A C 0.444 178.063 177.584 0.059 0.000 1.122 9 A CA 0.676 52.770 52.037 0.095 0.000 0.850 9 A CB 1.437 20.570 19.000 0.221 0.000 1.207 9 A HN 1.890 nan 8.150 nan 0.000 0.495 10 S N -0.799 114.928 115.700 0.045 0.000 2.632 10 S HA 0.911 5.385 4.470 0.006 0.000 0.289 10 S C -0.497 174.133 174.600 0.049 0.000 1.115 10 S CA -0.114 58.100 58.200 0.025 0.000 0.889 10 S CB 1.747 64.953 63.200 0.010 0.000 1.116 10 S HN 2.190 nan 8.310 nan 0.000 0.486 11 A N 0.604 123.438 122.820 0.024 0.000 2.539 11 A HA 0.827 5.150 4.320 0.006 0.000 0.296 11 A C -1.255 176.342 177.584 0.022 0.000 1.073 11 A CA -0.848 51.213 52.037 0.041 0.000 0.700 11 A CB 0.991 19.989 19.000 -0.003 0.000 1.296 11 A HN 0.832 nan 8.150 nan 0.000 0.405 12 I N 1.213 121.800 120.570 0.029 0.000 2.433 12 I HA 0.468 4.641 4.170 0.006 0.000 0.292 12 I C -0.906 175.237 176.117 0.043 0.000 1.001 12 I CA -0.885 60.429 61.300 0.023 0.000 1.119 12 I CB 2.112 40.117 38.000 0.008 0.000 1.289 12 I HN 0.304 nan 8.210 nan 0.000 0.438 13 V N 5.142 125.086 119.914 0.050 0.000 2.350 13 V HA 0.265 4.388 4.120 0.006 0.000 0.285 13 V C 0.262 176.406 176.094 0.083 0.000 1.014 13 V CA -0.644 61.701 62.300 0.076 0.000 0.831 13 V CB 1.486 33.358 31.823 0.082 0.000 1.000 13 V HN 0.867 nan 8.190 nan 0.000 0.433 14 S N 3.464 119.229 115.700 0.109 0.000 2.576 14 S HA 0.518 4.991 4.470 0.006 0.000 0.276 14 S C 1.177 175.872 174.600 0.158 0.000 1.339 14 S CA 0.372 58.653 58.200 0.136 0.000 1.039 14 S CB 1.170 64.499 63.200 0.215 0.000 0.902 14 S HN 2.259 nan 8.310 nan 0.000 0.516 15 G N 1.958 110.843 108.800 0.142 0.000 2.225 15 G HA2 -0.190 3.774 3.960 0.006 0.000 0.267 15 G HA3 -0.190 3.774 3.960 0.006 0.000 0.267 15 G C 0.815 175.761 174.900 0.077 0.000 1.024 15 G CA 0.268 45.437 45.100 0.114 0.000 0.784 15 G HN 1.543 nan 8.290 nan 0.000 0.507 16 G N -0.425 108.428 108.800 0.089 0.000 2.598 16 G HA2 0.304 4.268 3.960 0.006 0.000 0.215 16 G HA3 0.304 4.268 3.960 0.006 0.000 0.215 16 G C 1.674 176.613 174.900 0.065 0.000 1.131 16 G CA 1.670 46.818 45.100 0.080 0.000 0.785 16 G HN 1.476 nan 8.290 nan 0.000 0.539 17 A N -0.428 122.431 122.820 0.066 0.000 2.119 17 A HA 0.561 4.885 4.320 0.006 0.000 0.216 17 A C 1.284 178.863 177.584 -0.009 0.000 1.152 17 A CA 1.240 53.290 52.037 0.022 0.000 0.708 17 A CB -0.032 18.973 19.000 0.008 0.000 0.805 17 A HN 0.789 nan 8.150 nan 0.000 0.460 18 G N -4.210 104.587 108.800 -0.005 0.000 2.649 18 G HA2 0.585 4.549 3.960 0.006 0.000 0.290 18 G HA3 0.585 4.549 3.960 0.006 0.000 0.290 18 G C 0.414 175.294 174.900 -0.033 0.000 1.426 18 G CA 0.089 45.175 45.100 -0.023 0.000 0.794 18 G HN 1.466 nan 8.290 nan 0.000 0.483 19 G N -0.728 108.046 108.800 -0.043 0.000 2.611 19 G HA2 -0.261 3.702 3.960 0.006 0.000 0.301 19 G HA3 -0.261 3.702 3.960 0.006 0.000 0.301 19 G C 1.400 176.251 174.900 -0.083 0.000 1.233 19 G CA 0.734 45.793 45.100 -0.068 0.000 0.993 19 G HN 1.300 nan 8.290 nan 0.000 0.553 20 L N 1.325 122.442 121.223 -0.178 0.000 2.046 20 L HA 0.053 4.396 4.340 0.006 0.000 0.208 20 L C 3.328 180.127 176.870 -0.117 0.000 1.077 20 L CA 1.940 56.601 54.840 -0.298 0.000 0.747 20 L CB -1.106 40.446 42.059 -0.846 0.000 0.896 20 L HN 0.739 nan 8.230 nan 0.000 0.432 21 G N -0.290 108.462 108.800 -0.080 0.000 2.418 21 G HA2 -0.296 3.667 3.960 0.006 0.000 0.217 21 G HA3 -0.296 3.667 3.960 0.006 0.000 0.217 21 G C 1.465 176.397 174.900 0.053 0.000 1.158 21 G CA 0.807 45.925 45.100 0.031 0.000 0.771 21 G HN 0.466 nan 8.290 nan 0.000 0.545 22 E N 0.595 120.809 120.200 0.024 0.000 2.058 22 E HA -0.098 4.256 4.350 0.006 0.000 0.194 22 E C 2.725 179.352 176.600 0.045 0.000 0.997 22 E CA 1.156 57.572 56.400 0.027 0.000 0.801 22 E CB -0.295 29.407 29.700 0.005 0.000 0.746 22 E HN 0.327 nan 8.360 nan 0.000 0.450 23 A N 0.256 123.110 122.820 0.057 0.000 1.933 23 A HA -0.154 4.170 4.320 0.006 0.000 0.218 23 A C 2.359 180.012 177.584 0.114 0.000 1.175 23 A CA 1.955 54.042 52.037 0.083 0.000 0.628 23 A CB -0.843 18.216 19.000 0.098 0.000 0.814 23 A HN 0.368 nan 8.150 nan 0.000 0.444 24 T N -0.334 114.310 114.554 0.150 0.000 2.737 24 T HA -0.109 4.244 4.350 0.006 0.000 0.265 24 T C 1.902 176.659 174.700 0.095 0.000 1.038 24 T CA 1.504 63.696 62.100 0.152 0.000 1.144 24 T CB -0.495 68.503 68.868 0.216 0.000 0.866 24 T HN 0.153 nan 8.240 nan 0.000 0.434 25 V N 1.724 121.687 119.914 0.082 0.000 2.252 25 V HA -0.253 3.870 4.120 0.006 0.000 0.249 25 V C 2.666 178.807 176.094 0.077 0.000 1.056 25 V CA 1.798 64.137 62.300 0.065 0.000 1.022 25 V CB -0.602 31.249 31.823 0.047 0.000 0.641 25 V HN 0.400 nan 8.190 nan 0.000 0.445 26 R N -0.466 120.074 120.500 0.066 0.000 2.091 26 R HA -0.220 4.123 4.340 0.006 0.000 0.238 26 R C 2.504 178.873 176.300 0.116 0.000 1.136 26 R CA 1.864 58.010 56.100 0.078 0.000 0.959 26 R CB -0.426 29.906 30.300 0.054 0.000 0.856 26 R HN 0.335 nan 8.270 nan 0.000 0.437 27 R N 1.362 121.919 120.500 0.096 0.000 2.070 27 R HA -0.053 4.290 4.340 0.006 0.000 0.233 27 R C 2.069 178.421 176.300 0.087 0.000 1.137 27 R CA 1.528 57.684 56.100 0.093 0.000 0.945 27 R CB -0.747 29.605 30.300 0.087 0.000 0.845 27 R HN 0.194 nan 8.270 nan 0.000 0.430 28 L N -0.048 121.207 121.223 0.054 0.000 2.093 28 L HA -0.184 4.159 4.340 0.006 0.000 0.208 28 L C 2.699 179.564 176.870 -0.007 0.000 1.085 28 L CA 1.669 56.489 54.840 -0.033 0.000 0.755 28 L CB -0.852 41.133 42.059 -0.123 0.000 0.904 28 L HN 0.456 nan 8.230 nan 0.000 0.435 29 H N 0.703 119.758 119.070 -0.024 0.000 2.321 29 H HA -0.157 4.403 4.556 0.007 0.000 0.300 29 H C 2.108 177.449 175.328 0.021 0.000 1.087 29 H CA 1.689 57.734 56.048 -0.005 0.000 1.319 29 H CB 0.332 30.098 29.762 0.007 0.000 1.379 29 H HN 0.301 nan 8.280 nan 0.000 0.501 30 A N 0.769 123.637 122.820 0.080 0.000 1.972 30 A HA -0.153 4.170 4.320 0.006 0.000 0.219 30 A C 1.814 179.407 177.584 0.015 0.000 1.169 30 A CA 1.731 53.789 52.037 0.035 0.000 0.635 30 A CB -0.268 18.787 19.000 0.092 0.000 0.810 30 A HN 0.439 nan 8.150 nan 0.000 0.446 31 D N -1.502 118.936 120.400 0.064 0.000 2.363 31 D HA 0.267 4.910 4.640 0.006 0.000 0.226 31 D C 1.344 177.749 176.300 0.176 0.000 1.020 31 D CA 1.182 55.273 54.000 0.151 0.000 0.892 31 D CB 0.159 41.153 40.800 0.324 0.000 0.900 31 D HN 0.609 nan 8.370 nan 0.000 0.531 32 G N -0.030 108.786 108.800 0.028 0.000 2.184 32 G HA2 -0.223 3.740 3.960 0.006 0.000 0.206 32 G HA3 -0.223 3.740 3.960 0.006 0.000 0.206 32 G C 0.188 175.076 174.900 -0.019 0.000 0.995 32 G CA -0.393 44.710 45.100 0.005 0.000 0.651 32 G HN 0.291 nan 8.290 nan 0.000 0.511 33 L N 1.382 122.548 121.223 -0.094 0.000 2.395 33 L HA 0.601 4.944 4.340 0.006 0.000 0.269 33 L C 1.429 178.262 176.870 -0.062 0.000 1.133 33 L CA -0.163 54.594 54.840 -0.139 0.000 0.812 33 L CB 1.093 42.944 42.059 -0.346 0.000 1.125 33 L HN 0.191 nan 8.230 nan 0.000 0.452 34 G N 1.974 110.763 108.800 -0.017 0.000 2.403 34 G HA2 0.464 4.428 3.960 0.006 0.000 0.259 34 G HA3 0.464 4.428 3.960 0.006 0.000 0.259 34 G C -0.755 174.162 174.900 0.030 0.000 1.244 34 G CA -0.226 44.892 45.100 0.031 0.000 0.849 34 G HN 0.329 nan 8.290 nan 0.000 0.532 35 V N 2.419 122.374 119.914 0.067 0.000 2.638 35 V HA 0.346 4.469 4.120 0.006 0.000 0.306 35 V C -0.195 175.924 176.094 0.042 0.000 1.052 35 V CA -0.785 61.544 62.300 0.048 0.000 0.885 35 V CB 1.985 33.848 31.823 0.066 0.000 0.999 35 V HN 0.549 nan 8.190 nan 0.000 0.424 36 V N 5.730 125.659 119.914 0.024 0.000 2.370 36 V HA 0.429 4.552 4.120 0.006 0.000 0.279 36 V C 0.016 176.126 176.094 0.026 0.000 1.029 36 V CA -0.321 61.986 62.300 0.011 0.000 0.870 36 V CB 1.516 33.328 31.823 -0.017 0.000 0.984 36 V HN 0.698 nan 8.190 nan 0.000 0.451 37 I N 4.992 125.595 120.570 0.055 0.000 2.294 37 I HA 0.380 4.553 4.170 0.006 0.000 0.295 37 I C 0.753 176.914 176.117 0.073 0.000 1.098 37 I CA 0.318 61.684 61.300 0.109 0.000 1.277 37 I CB 0.853 38.975 38.000 0.205 0.000 1.434 37 I HN 0.671 nan 8.210 nan 0.000 0.498 38 A N 6.043 128.885 122.820 0.035 0.000 2.280 38 A HA 0.576 4.899 4.320 0.006 0.000 0.320 38 A C -0.505 177.102 177.584 0.039 0.000 1.366 38 A CA -0.238 51.783 52.037 -0.028 0.000 0.938 38 A CB 0.227 19.207 19.000 -0.034 0.000 1.157 38 A HN 0.652 nan 8.150 nan 0.000 0.536 39 D N 1.659 122.108 120.400 0.081 0.000 2.622 39 D HA 0.286 4.929 4.640 0.006 0.000 0.255 39 D C 0.290 176.707 176.300 0.195 0.000 1.246 39 D CA -0.495 53.600 54.000 0.157 0.000 0.795 39 D CB 1.559 42.498 40.800 0.232 0.000 1.369 39 D HN 0.270 nan 8.370 nan 0.000 0.425 40 L N 0.614 121.912 121.223 0.125 0.000 2.477 40 L HA 0.259 4.603 4.340 0.006 0.000 0.220 40 L C 1.261 178.211 176.870 0.133 0.000 1.106 40 L CA 0.261 55.172 54.840 0.118 0.000 0.851 40 L CB 0.111 42.192 42.059 0.037 0.000 0.994 40 L HN 0.340 nan 8.230 nan 0.000 0.462 41 A N 0.479 123.355 122.820 0.094 0.000 2.785 41 A HA 0.404 4.727 4.320 0.006 0.000 0.294 41 A C 1.493 178.996 177.584 -0.136 0.000 1.597 41 A CA 0.525 52.559 52.037 -0.005 0.000 1.283 41 A CB -0.007 18.977 19.000 -0.028 0.000 1.088 41 A HN 0.336 nan 8.150 nan 0.000 0.568 42 A N 2.045 124.793 122.820 -0.119 0.000 1.902 42 A HA 0.099 4.422 4.320 0.006 0.000 0.217 42 A C 2.114 179.384 177.584 -0.523 0.000 1.181 42 A CA 2.102 53.928 52.037 -0.352 0.000 0.623 42 A CB -0.590 18.403 19.000 -0.011 0.000 0.818 42 A HN 0.936 nan 8.150 nan 0.000 0.443 43 E N 0.178 120.214 120.200 -0.274 0.000 2.046 43 E HA -0.151 4.202 4.350 0.006 0.000 0.190 43 E C 2.091 178.545 176.600 -0.243 0.000 0.982 43 E CA 1.474 57.744 56.400 -0.217 0.000 0.800 43 E CB -0.588 29.038 29.700 -0.123 0.000 0.756 43 E HN 0.643 nan 8.360 nan 0.000 0.449 44 K N -0.392 119.878 120.400 -0.217 0.000 2.026 44 K HA -0.081 4.243 4.320 0.006 0.000 0.208 44 K C 2.555 179.009 176.600 -0.243 0.000 1.048 44 K CA 1.107 57.286 56.287 -0.180 0.000 0.929 44 K CB -0.522 31.906 32.500 -0.120 0.000 0.713 44 K HN 0.383 nan 8.250 nan 0.000 0.439 45 G N 0.933 109.482 108.800 -0.419 0.000 2.421 45 G HA2 -0.327 3.636 3.960 0.006 0.000 0.216 45 G HA3 -0.327 3.636 3.960 0.006 0.000 0.216 45 G C 1.766 176.371 174.900 -0.493 0.000 1.171 45 G CA 1.678 46.478 45.100 -0.501 0.000 0.775 45 G HN 0.409 nan 8.290 nan 0.000 0.543 46 K N 0.842 120.820 120.400 -0.703 0.000 2.057 46 K HA 0.360 4.683 4.320 0.006 0.000 0.206 46 K C 2.794 179.304 176.600 -0.150 0.000 1.050 46 K CA 1.752 57.858 56.287 -0.302 0.000 0.935 46 K CB -1.065 31.286 32.500 -0.248 0.000 0.715 46 K HN 0.558 nan 8.250 nan 0.000 0.439 47 A N 0.701 123.420 122.820 -0.167 0.000 1.883 47 A HA 0.005 4.328 4.320 0.006 0.000 0.217 47 A C 2.418 179.953 177.584 -0.082 0.000 1.186 47 A CA 1.820 53.794 52.037 -0.104 0.000 0.624 47 A CB -0.477 18.462 19.000 -0.102 0.000 0.822 47 A HN 0.567 nan 8.150 nan 0.000 0.444 48 L N -0.359 120.810 121.223 -0.091 0.000 2.056 48 L HA -0.022 4.322 4.340 0.006 0.000 0.207 48 L C 2.676 179.508 176.870 -0.063 0.000 1.078 48 L CA 2.185 56.984 54.840 -0.068 0.000 0.749 48 L CB -0.781 41.246 42.059 -0.054 0.000 0.901 48 L HN 0.338 nan 8.230 nan 0.000 0.433 49 A N -0.767 122.033 122.820 -0.033 0.000 1.902 49 A HA -0.212 4.111 4.320 0.006 0.000 0.217 49 A C 1.970 179.538 177.584 -0.027 0.000 1.181 49 A CA 1.896 53.928 52.037 -0.009 0.000 0.623 49 A CB -0.804 18.240 19.000 0.074 0.000 0.818 49 A HN 0.537 nan 8.150 nan 0.000 0.443 50 D N -0.644 119.740 120.400 -0.026 0.000 2.097 50 D HA -0.152 4.492 4.640 0.006 0.000 0.197 50 D C 1.894 178.174 176.300 -0.033 0.000 0.984 50 D CA 1.435 55.422 54.000 -0.022 0.000 0.826 50 D CB -0.462 40.324 40.800 -0.023 0.000 0.973 50 D HN 0.731 nan 8.370 nan 0.000 0.460 51 E N 0.407 120.579 120.200 -0.046 0.000 2.085 51 E HA -0.159 4.194 4.350 0.006 0.000 0.194 51 E C 2.074 178.635 176.600 -0.065 0.000 0.994 51 E CA 0.727 57.099 56.400 -0.047 0.000 0.801 51 E CB -0.058 29.612 29.700 -0.051 0.000 0.743 51 E HN 0.246 nan 8.360 nan 0.000 0.453 52 L N -0.488 120.660 121.223 -0.125 0.000 2.341 52 L HA 0.159 4.503 4.340 0.006 0.000 0.214 52 L C 1.393 178.191 176.870 -0.121 0.000 1.115 52 L CA 0.419 55.110 54.840 -0.249 0.000 0.820 52 L CB -0.203 41.512 42.059 -0.572 0.000 0.944 52 L HN 0.416 nan 8.230 nan 0.000 0.452 53 G N 1.035 109.809 108.800 -0.044 0.000 2.512 53 G HA2 -0.294 3.669 3.960 0.006 0.000 0.210 53 G HA3 -0.294 3.669 3.960 0.006 0.000 0.210 53 G C 0.104 175.036 174.900 0.053 0.000 1.295 53 G CA 0.064 45.181 45.100 0.028 0.000 0.934 53 G HN 0.361 nan 8.290 nan 0.000 0.554 54 N N -0.105 118.640 118.700 0.074 0.000 2.515 54 N HA 0.045 4.788 4.740 0.006 0.000 0.185 54 N C 1.613 177.172 175.510 0.082 0.000 1.109 54 N CA 1.319 54.407 53.050 0.064 0.000 0.903 54 N CB -0.028 38.488 38.487 0.049 0.000 0.969 54 N HN 0.641 nan 8.380 nan 0.000 0.450 55 R N -0.364 120.220 120.500 0.140 0.000 2.359 55 R HA 0.387 4.730 4.340 0.006 0.000 0.231 55 R C -0.374 176.037 176.300 0.184 0.000 0.913 55 R CA 0.069 56.260 56.100 0.152 0.000 1.075 55 R CB 0.477 30.864 30.300 0.145 0.000 1.087 55 R HN 0.205 nan 8.270 nan 0.000 0.515 56 A N 1.371 124.259 122.820 0.114 0.000 2.359 56 A HA 0.460 4.783 4.320 0.006 0.000 0.303 56 A C -0.847 176.762 177.584 0.043 0.000 1.066 56 A CA -0.700 51.368 52.037 0.051 0.000 0.730 56 A CB 1.332 20.282 19.000 -0.083 0.000 1.211 56 A HN -0.042 nan 8.150 nan 0.000 0.439 57 E N 1.329 121.560 120.200 0.052 0.000 2.248 57 E HA 0.331 4.685 4.350 0.006 0.000 0.267 57 E C -1.686 174.972 176.600 0.097 0.000 0.877 57 E CA -0.462 55.975 56.400 0.062 0.000 0.759 57 E CB 2.351 32.067 29.700 0.027 0.000 1.182 57 E HN 0.549 nan 8.360 nan 0.000 0.418 58 F N 2.980 122.921 119.950 -0.014 0.000 2.420 58 F HA 0.307 4.826 4.527 -0.013 0.000 0.352 58 F C -0.786 175.007 175.800 -0.013 0.000 1.108 58 F CA -0.532 57.459 58.000 -0.015 0.000 1.162 58 F CB 0.611 39.601 39.000 -0.017 0.000 1.118 58 F HN 0.067 nan 8.300 nan 0.000 0.510 59 V N 5.686 125.087 119.914 -0.854 0.000 2.444 59 V HA 0.240 4.364 4.120 0.006 0.000 0.294 59 V C -0.138 175.289 176.094 -1.111 0.000 1.022 59 V CA -1.000 60.799 62.300 -0.835 0.000 0.850 59 V CB 1.446 33.052 31.823 -0.362 0.000 0.992 59 V HN 0.833 nan 8.190 nan 0.000 0.426 60 S N 4.017 119.118 115.700 -0.998 0.000 2.466 60 S HA 0.281 4.755 4.470 0.006 0.000 0.286 60 S C 0.122 174.577 174.600 -0.241 0.000 1.221 60 S CA 0.052 57.980 58.200 -0.453 0.000 1.091 60 S CB -0.218 62.918 63.200 -0.107 0.000 0.956 60 S HN 0.851 nan 8.310 nan 0.000 0.501 61 T N 5.740 120.199 114.554 -0.159 0.000 2.881 61 T HA 0.284 4.637 4.350 0.006 0.000 0.291 61 T C -0.607 174.036 174.700 -0.094 0.000 0.990 61 T CA -0.810 61.216 62.100 -0.123 0.000 0.976 61 T CB 0.971 69.763 68.868 -0.127 0.000 0.970 61 T HN 0.596 nan 8.240 nan 0.000 0.438 62 N N 2.917 121.562 118.700 -0.093 0.000 2.439 62 N HA 0.137 4.880 4.740 0.006 0.000 0.249 62 N C 1.440 176.872 175.510 -0.130 0.000 1.003 62 N CA -0.699 52.289 53.050 -0.104 0.000 0.942 62 N CB 1.309 39.750 38.487 -0.077 0.000 1.115 62 N HN 0.481 nan 8.380 nan 0.000 0.505 63 V N 1.670 121.464 119.914 -0.200 0.000 2.867 63 V HA -0.118 4.005 4.120 0.006 0.000 0.260 63 V C 1.730 177.738 176.094 -0.143 0.000 1.099 63 V CA 2.081 64.251 62.300 -0.217 0.000 1.122 63 V CB -1.539 30.020 31.823 -0.439 0.000 0.708 63 V HN 0.760 nan 8.190 nan 0.000 0.490 64 T N -2.429 112.050 114.554 -0.125 0.000 3.129 64 T HA 0.135 4.489 4.350 0.006 0.000 0.251 64 T C 0.947 175.617 174.700 -0.050 0.000 1.117 64 T CA 0.679 62.735 62.100 -0.073 0.000 1.034 64 T CB -0.195 68.632 68.868 -0.069 0.000 0.968 64 T HN 0.605 nan 8.240 nan 0.000 0.526 65 S N 0.697 116.361 115.700 -0.059 0.000 2.438 65 S HA 0.296 4.770 4.470 0.006 0.000 0.316 65 S C 0.975 175.549 174.600 -0.043 0.000 1.084 65 S CA -0.694 57.480 58.200 -0.045 0.000 1.107 65 S CB 1.505 64.676 63.200 -0.048 0.000 0.981 65 S HN 0.484 nan 8.310 nan 0.000 0.466 66 E N 3.567 123.748 120.200 -0.031 0.000 2.058 66 E HA -0.222 4.131 4.350 0.006 0.000 0.194 66 E C 0.640 177.218 176.600 -0.037 0.000 0.997 66 E CA 2.051 58.432 56.400 -0.031 0.000 0.801 66 E CB -0.118 29.569 29.700 -0.021 0.000 0.746 66 E HN 0.801 nan 8.360 nan 0.000 0.450 67 D N -0.058 120.322 120.400 -0.034 0.000 2.116 67 D HA -0.170 4.474 4.640 0.006 0.000 0.193 67 D C 2.013 178.285 176.300 -0.047 0.000 0.998 67 D CA 1.399 55.377 54.000 -0.036 0.000 0.836 67 D CB -0.582 40.198 40.800 -0.032 0.000 0.951 67 D HN 0.077 nan 8.370 nan 0.000 0.449 68 S N -0.587 115.081 115.700 -0.053 0.000 2.368 68 S HA -0.092 4.381 4.470 0.006 0.000 0.224 68 S C 2.070 176.625 174.600 -0.076 0.000 1.029 68 S CA 0.693 58.853 58.200 -0.068 0.000 0.988 68 S CB -0.179 62.978 63.200 -0.071 0.000 0.838 68 S HN 0.048 nan 8.310 nan 0.000 0.462 69 V N 2.170 122.043 119.914 -0.068 0.000 2.427 69 V HA -0.090 4.033 4.120 0.006 0.000 0.248 69 V C 2.326 178.384 176.094 -0.059 0.000 1.051 69 V CA 1.451 63.711 62.300 -0.066 0.000 1.048 69 V CB -0.654 31.133 31.823 -0.060 0.000 0.666 69 V HN 0.461 nan 8.190 nan 0.000 0.456 70 L N 0.131 121.322 121.223 -0.053 0.000 2.079 70 L HA -0.184 4.160 4.340 0.006 0.000 0.210 70 L C 2.699 179.539 176.870 -0.050 0.000 1.081 70 L CA 1.546 56.358 54.840 -0.047 0.000 0.752 70 L CB -0.726 41.309 42.059 -0.040 0.000 0.896 70 L HN 0.389 nan 8.230 nan 0.000 0.433 71 A N -0.100 122.685 122.820 -0.058 0.000 1.930 71 A HA -0.120 4.204 4.320 0.006 0.000 0.217 71 A C 2.524 180.064 177.584 -0.074 0.000 1.175 71 A CA 1.528 53.527 52.037 -0.064 0.000 0.627 71 A CB -0.560 18.396 19.000 -0.073 0.000 0.815 71 A HN 0.396 nan 8.150 nan 0.000 0.443 72 A N -0.059 122.711 122.820 -0.083 0.000 1.933 72 A HA -0.056 4.267 4.320 0.006 0.000 0.218 72 A C 2.087 179.635 177.584 -0.060 0.000 1.175 72 A CA 1.449 53.435 52.037 -0.086 0.000 0.628 72 A CB -0.564 18.383 19.000 -0.089 0.000 0.814 72 A HN 0.499 nan 8.150 nan 0.000 0.444 73 I N -0.893 119.645 120.570 -0.053 0.000 2.252 73 I HA -0.223 3.951 4.170 0.006 0.000 0.245 73 I C 2.532 178.625 176.117 -0.040 0.000 1.102 73 I CA 1.734 63.007 61.300 -0.044 0.000 1.385 73 I CB -0.240 37.733 38.000 -0.044 0.000 1.064 73 I HN 0.371 nan 8.210 nan 0.000 0.414 74 E N 1.251 121.427 120.200 -0.041 0.000 2.077 74 E HA -0.194 4.160 4.350 0.006 0.000 0.193 74 E C 2.139 178.719 176.600 -0.033 0.000 0.989 74 E CA 1.555 57.934 56.400 -0.035 0.000 0.800 74 E CB -0.115 29.564 29.700 -0.035 0.000 0.746 74 E HN 0.426 nan 8.360 nan 0.000 0.452 75 A N 0.799 123.595 122.820 -0.040 0.000 1.877 75 A HA -0.085 4.239 4.320 0.006 0.000 0.216 75 A C 2.457 180.026 177.584 -0.025 0.000 1.186 75 A CA 2.069 54.084 52.037 -0.036 0.000 0.620 75 A CB -1.126 17.842 19.000 -0.053 0.000 0.822 75 A HN 0.381 nan 8.150 nan 0.000 0.443 76 A N 0.101 122.905 122.820 -0.026 0.000 1.940 76 A HA -0.213 4.111 4.320 0.006 0.000 0.219 76 A C 1.825 179.400 177.584 -0.014 0.000 1.176 76 A CA 1.782 53.809 52.037 -0.016 0.000 0.631 76 A CB -0.629 18.359 19.000 -0.019 0.000 0.814 76 A HN 0.545 nan 8.150 nan 0.000 0.446 77 N N -0.291 118.397 118.700 -0.020 0.000 2.521 77 N HA -0.052 4.691 4.740 0.006 0.000 0.188 77 N C 1.229 176.732 175.510 -0.012 0.000 1.146 77 N CA 0.532 53.571 53.050 -0.018 0.000 0.893 77 N CB -0.003 38.470 38.487 -0.023 0.000 0.975 77 N HN 0.547 nan 8.380 nan 0.000 0.451 78 Q N -0.175 119.620 119.800 -0.010 0.000 2.424 78 Q HA 0.164 4.507 4.340 0.006 0.000 0.204 78 Q C 1.469 177.471 176.000 0.003 0.000 0.933 78 Q CA 0.241 56.042 55.803 -0.004 0.000 0.929 78 Q CB 0.532 29.267 28.738 -0.005 0.000 1.037 78 Q HN 0.404 nan 8.270 nan 0.000 0.511 79 L N -0.430 120.796 121.223 0.005 0.000 2.607 79 L HA 0.281 4.624 4.340 0.006 0.000 0.228 79 L C 0.744 177.622 176.870 0.013 0.000 1.123 79 L CA 0.092 54.940 54.840 0.013 0.000 0.890 79 L CB 0.432 42.502 42.059 0.019 0.000 1.103 79 L HN 0.159 nan 8.230 nan 0.000 0.468 80 G N -0.035 108.770 108.800 0.008 0.000 2.357 80 G HA2 0.020 3.983 3.960 0.006 0.000 0.289 80 G HA3 0.020 3.983 3.960 0.006 0.000 0.289 80 G C -1.678 173.222 174.900 0.000 0.000 1.302 80 G CA -1.001 44.105 45.100 0.010 0.000 0.936 80 G HN -0.065 nan 8.290 nan 0.000 0.513 81 R N -0.045 120.454 120.500 -0.001 0.000 2.234 81 R HA 0.602 4.946 4.340 0.006 0.000 0.324 81 R C 0.088 176.366 176.300 -0.037 0.000 1.054 81 R CA -1.053 55.035 56.100 -0.020 0.000 0.912 81 R CB 0.613 30.898 30.300 -0.024 0.000 1.030 81 R HN 0.883 nan 8.270 nan 0.000 0.455 82 L N 5.255 126.449 121.223 -0.048 0.000 2.562 82 L HA 0.144 4.487 4.340 0.006 0.000 0.271 82 L C 0.252 177.040 176.870 -0.137 0.000 1.167 82 L CA 1.180 55.981 54.840 -0.065 0.000 0.917 82 L CB 0.257 42.283 42.059 -0.054 0.000 1.187 82 L HN 0.786 nan 8.230 nan 0.000 0.482 83 R N 3.508 123.869 120.500 -0.231 0.000 2.517 83 R HA 0.238 4.581 4.340 0.006 0.000 0.265 83 R C -0.935 174.901 176.300 -0.774 0.000 0.921 83 R CA -0.170 55.599 56.100 -0.551 0.000 1.054 83 R CB 0.661 30.496 30.300 -0.774 0.000 1.340 83 R HN 0.522 nan 8.270 nan 0.000 0.551 84 Y N -0.293 119.983 120.300 -0.040 0.000 2.534 84 Y HA 0.672 5.224 4.550 0.005 0.000 0.345 84 Y C -0.535 175.340 175.900 -0.041 0.000 1.031 84 Y CA -1.325 56.749 58.100 -0.043 0.000 1.022 84 Y CB 2.180 40.590 38.460 -0.084 0.000 1.292 84 Y HN -0.104 nan 8.280 nan 0.000 0.459 85 A N 1.288 124.191 122.820 0.138 0.000 2.486 85 A HA 0.859 5.183 4.320 0.006 0.000 0.300 85 A C -1.992 175.645 177.584 0.088 0.000 1.048 85 A CA -0.775 51.312 52.037 0.084 0.000 0.696 85 A CB 1.386 20.414 19.000 0.046 0.000 1.278 85 A HN 0.478 nan 8.150 nan 0.000 0.405 86 V N 2.196 122.162 119.914 0.087 0.000 2.407 86 V HA 0.360 4.483 4.120 0.006 0.000 0.291 86 V C -0.376 175.794 176.094 0.126 0.000 1.018 86 V CA -0.550 61.814 62.300 0.107 0.000 0.842 86 V CB 1.533 33.429 31.823 0.122 0.000 0.996 86 V HN 0.651 nan 8.190 nan 0.000 0.426 87 V N 4.657 124.645 119.914 0.124 0.000 2.322 87 V HA 0.487 4.610 4.120 0.006 0.000 0.258 87 V C 0.935 177.083 176.094 0.091 0.000 1.074 87 V CA 0.382 62.763 62.300 0.134 0.000 0.909 87 V CB 0.730 32.624 31.823 0.118 0.000 1.090 87 V HN 1.001 nan 8.190 nan 0.000 0.486 88 A N 3.535 126.419 122.820 0.107 0.000 2.609 88 A HA 0.255 4.579 4.320 0.006 0.000 0.286 88 A C 0.723 178.302 177.584 -0.008 0.000 1.138 88 A CA -0.429 51.631 52.037 0.037 0.000 0.960 88 A CB -0.173 18.881 19.000 0.090 0.000 1.208 88 A HN 0.898 nan 8.150 nan 0.000 0.541 89 H N -0.435 118.669 119.070 0.057 0.000 2.964 89 H HA 0.436 4.997 4.556 0.009 0.000 0.328 89 H C 0.374 175.781 175.328 0.131 0.000 1.030 89 H CA 0.743 56.821 56.048 0.049 0.000 1.445 89 H CB 0.581 30.349 29.762 0.010 0.000 1.449 89 H HN 0.165 nan 8.280 nan 0.000 0.581 90 G N 1.090 109.982 108.800 0.154 0.000 3.122 90 G HA2 0.612 4.575 3.960 0.006 0.000 0.180 90 G HA3 0.612 4.575 3.960 0.006 0.000 0.180 90 G C 0.009 175.040 174.900 0.219 0.000 1.279 90 G CA -0.478 44.712 45.100 0.152 0.000 0.987 90 G HN 1.121 nan 8.290 nan 0.000 0.589 91 G N -2.146 106.659 108.800 0.009 0.000 2.566 91 G HA2 0.287 4.250 3.960 0.006 0.000 0.599 91 G HA3 0.287 4.250 3.960 0.006 0.000 0.599 91 G C -0.911 173.916 174.900 -0.122 0.000 1.292 91 G CA -0.553 44.470 45.100 -0.128 0.000 0.922 91 G HN 0.768 nan 8.290 nan 0.000 0.514 92 F N 1.018 120.996 119.950 0.047 0.000 2.432 92 F HA 0.691 5.222 4.527 0.007 0.000 0.329 92 F C 1.397 177.241 175.800 0.072 0.000 1.076 92 F CA 0.007 57.932 58.000 -0.125 0.000 1.018 92 F CB 1.175 40.099 39.000 -0.126 0.000 1.201 92 F HN 0.815 nan 8.300 nan 0.000 0.489 93 G N 0.216 109.139 108.800 0.205 0.000 2.621 93 G HA2 0.360 4.323 3.960 0.006 0.000 0.271 93 G HA3 0.360 4.323 3.960 0.006 0.000 0.271 93 G C -0.741 174.266 174.900 0.178 0.000 1.236 93 G CA -0.610 44.665 45.100 0.292 0.000 0.958 93 G HN 0.621 nan 8.290 nan 0.000 0.512 94 V N 0.237 120.245 119.914 0.156 0.000 2.585 94 V HA 0.473 4.596 4.120 0.006 0.000 0.296 94 V C 0.803 176.936 176.094 0.065 0.000 1.035 94 V CA -0.076 62.288 62.300 0.107 0.000 1.084 94 V CB 0.473 32.363 31.823 0.111 0.000 0.953 94 V HN 1.019 nan 8.190 nan 0.000 0.483 95 A N 7.059 129.892 122.820 0.022 0.000 2.415 95 A HA 0.668 4.992 4.320 0.006 0.000 0.309 95 A C -0.044 177.544 177.584 0.008 0.000 1.356 95 A CA -0.226 51.800 52.037 -0.018 0.000 0.998 95 A CB -0.018 18.940 19.000 -0.070 0.000 1.145 95 A HN 0.945 nan 8.150 nan 0.000 0.545 96 Q N 1.348 121.163 119.800 0.024 0.000 2.403 96 Q HA 0.240 4.584 4.340 0.006 0.000 0.267 96 Q C -0.956 175.065 176.000 0.035 0.000 0.991 96 Q CA -0.685 55.136 55.803 0.030 0.000 0.906 96 Q CB 2.306 31.073 28.738 0.049 0.000 1.422 96 Q HN 0.877 nan 8.270 nan 0.000 0.400 97 R N 1.294 121.807 120.500 0.021 0.000 2.560 97 R HA 0.297 4.640 4.340 0.006 0.000 0.270 97 R C 1.195 177.508 176.300 0.022 0.000 1.074 97 R CA -0.150 55.962 56.100 0.020 0.000 1.140 97 R CB 0.789 31.095 30.300 0.009 0.000 1.073 97 R HN 0.663 nan 8.270 nan 0.000 0.527 98 I N 1.152 121.733 120.570 0.018 0.000 2.286 98 I HA -0.146 4.028 4.170 0.006 0.000 0.248 98 I C -0.034 176.081 176.117 -0.005 0.000 1.115 98 I CA 1.262 62.564 61.300 0.003 0.000 1.392 98 I CB 0.531 38.527 38.000 -0.007 0.000 1.065 98 I HN 0.161 nan 8.210 nan 0.000 0.418 99 V N 2.782 122.695 119.914 -0.001 0.000 2.409 99 V HA 0.278 4.402 4.120 0.006 0.000 0.291 99 V C -0.335 175.760 176.094 0.001 0.000 1.020 99 V CA -0.759 61.540 62.300 -0.002 0.000 0.848 99 V CB 1.377 33.198 31.823 -0.004 0.000 0.990 99 V HN 0.202 nan 8.190 nan 0.000 0.430 100 Q N 2.881 122.683 119.800 0.002 0.000 2.249 100 Q HA 0.394 4.737 4.340 0.006 0.000 0.226 100 Q C 1.181 177.181 176.000 0.001 0.000 0.983 100 Q CA -0.682 55.123 55.803 0.003 0.000 0.930 100 Q CB 1.493 30.234 28.738 0.005 0.000 1.193 100 Q HN 0.558 nan 8.270 nan 0.000 0.508 101 R N 1.004 121.504 120.500 0.000 0.000 2.117 101 R HA -0.199 4.144 4.340 0.006 0.000 0.243 101 R C 0.993 177.292 176.300 -0.000 0.000 1.143 101 R CA 2.189 58.289 56.100 -0.001 0.000 0.968 101 R CB -0.095 30.204 30.300 -0.002 0.000 0.863 101 R HN 0.743 nan 8.270 nan 0.000 0.444 102 D N -1.709 118.691 120.400 0.000 0.000 2.336 102 D HA 0.046 4.690 4.640 0.006 0.000 0.229 102 D C 1.053 177.353 176.300 0.000 0.000 1.061 102 D CA 0.856 54.857 54.000 0.000 0.000 0.875 102 D CB 0.218 41.019 40.800 0.001 0.000 0.904 102 D HN 0.427 nan 8.370 nan 0.000 0.525 103 G N -0.001 108.799 108.800 -0.000 0.000 2.195 103 G HA2 -0.285 3.678 3.960 0.006 0.000 0.246 103 G HA3 -0.285 3.678 3.960 0.006 0.000 0.246 103 G C 0.408 175.307 174.900 -0.001 0.000 0.984 103 G CA 0.381 45.481 45.100 -0.001 0.000 0.633 103 G HN 0.843 nan 8.290 nan 0.000 0.525 104 S N 1.286 116.986 115.700 -0.000 0.000 2.601 104 S HA 0.726 5.199 4.470 0.006 0.000 0.271 104 S C -1.762 172.837 174.600 -0.001 0.000 1.305 104 S CA -0.810 57.390 58.200 -0.000 0.000 1.022 104 S CB 2.403 65.605 63.200 0.003 0.000 0.940 104 S HN 0.358 nan 8.310 nan 0.000 0.525 105 P HA 0.297 nan 4.420 nan 0.000 0.276 105 P C -0.293 177.008 177.300 0.001 0.000 1.252 105 P CA -0.427 62.669 63.100 -0.007 0.000 0.802 105 P CB 0.322 32.013 31.700 -0.015 0.000 1.035 106 A N 1.897 124.718 122.820 0.003 0.000 2.555 106 A HA 0.009 4.332 4.320 0.006 0.000 0.233 106 A C 0.277 177.876 177.584 0.024 0.000 1.060 106 A CA 0.207 52.256 52.037 0.021 0.000 0.759 106 A CB -0.708 18.310 19.000 0.031 0.000 0.995 106 A HN 0.487 nan 8.150 nan 0.000 0.506 107 D N 2.331 122.758 120.400 0.044 0.000 2.383 107 D HA 0.123 4.766 4.640 0.006 0.000 0.252 107 D C 1.025 177.371 176.300 0.077 0.000 1.166 107 D CA -0.020 54.010 54.000 0.050 0.000 0.879 107 D CB 1.063 41.895 40.800 0.053 0.000 1.164 107 D HN 0.544 nan 8.370 nan 0.000 0.462 108 M N 2.733 122.369 119.600 0.060 0.000 2.159 108 M HA -0.031 4.452 4.480 0.006 0.000 0.263 108 M C 1.933 178.318 176.300 0.141 0.000 1.063 108 M CA 1.441 56.791 55.300 0.084 0.000 1.110 108 M CB -0.671 31.953 32.600 0.041 0.000 1.374 108 M HN 0.500 nan 8.290 nan 0.000 0.411 109 G N -1.013 107.847 108.800 0.099 0.000 2.469 109 G HA2 -0.207 3.756 3.960 0.006 0.000 0.219 109 G HA3 -0.207 3.756 3.960 0.006 0.000 0.219 109 G C 1.528 176.494 174.900 0.110 0.000 1.150 109 G CA 0.913 46.068 45.100 0.092 0.000 0.763 109 G HN 0.623 nan 8.290 nan 0.000 0.561 110 G N 0.187 109.059 108.800 0.120 0.000 2.418 110 G HA2 -0.175 3.788 3.960 0.006 0.000 0.217 110 G HA3 -0.175 3.788 3.960 0.006 0.000 0.217 110 G C 1.612 176.612 174.900 0.166 0.000 1.158 110 G CA 0.897 46.073 45.100 0.127 0.000 0.771 110 G HN 0.368 nan 8.290 nan 0.000 0.545 111 F N 2.591 122.576 119.950 0.058 0.000 2.075 111 F HA -0.159 4.372 4.527 0.007 0.000 0.297 111 F C 3.152 178.992 175.800 0.066 0.000 1.113 111 F CA 2.586 60.625 58.000 0.065 0.000 1.218 111 F CB -0.599 38.429 39.000 0.047 0.000 0.984 111 F HN 0.230 nan 8.300 nan 0.000 0.472 112 T N -1.392 113.292 114.554 0.217 0.000 2.788 112 T HA -0.137 4.216 4.350 0.006 0.000 0.268 112 T C 2.110 176.816 174.700 0.010 0.000 1.044 112 T CA 1.916 64.075 62.100 0.097 0.000 1.139 112 T CB -1.113 67.837 68.868 0.136 0.000 0.867 112 T HN 0.365 nan 8.240 nan 0.000 0.454 113 K N 1.448 121.866 120.400 0.030 0.000 2.063 113 K HA -0.108 4.215 4.320 0.006 0.000 0.208 113 K C 2.516 179.113 176.600 -0.004 0.000 1.048 113 K CA 2.180 58.475 56.287 0.013 0.000 0.928 113 K CB -1.897 30.625 32.500 0.036 0.000 0.713 113 K HN 0.619 nan 8.250 nan 0.000 0.442 114 T N 1.044 115.603 114.554 0.008 0.000 2.737 114 T HA -0.043 4.311 4.350 0.006 0.000 0.265 114 T C 1.957 176.678 174.700 0.035 0.000 1.038 114 T CA 1.203 63.357 62.100 0.091 0.000 1.144 114 T CB -0.189 68.731 68.868 0.087 0.000 0.866 114 T HN 0.320 nan 8.240 nan 0.000 0.434 115 I N 2.222 122.695 120.570 -0.162 0.000 2.163 115 I HA -0.147 4.026 4.170 0.006 0.000 0.243 115 I C 2.165 178.253 176.117 -0.049 0.000 1.085 115 I CA 1.322 62.534 61.300 -0.147 0.000 1.347 115 I CB -1.304 36.564 38.000 -0.220 0.000 1.044 115 I HN 0.193 nan 8.210 nan 0.000 0.408 116 D N 0.501 120.872 120.400 -0.048 0.000 2.104 116 D HA -0.186 4.458 4.640 0.006 0.000 0.194 116 D C 2.197 178.460 176.300 -0.062 0.000 0.994 116 D CA 1.084 55.062 54.000 -0.038 0.000 0.830 116 D CB -0.285 40.495 40.800 -0.034 0.000 0.959 116 D HN 0.201 nan 8.370 nan 0.000 0.452 117 L N -0.478 120.667 121.223 -0.130 0.000 2.023 117 L HA -0.132 4.211 4.340 0.006 0.000 0.205 117 L C 1.946 178.702 176.870 -0.190 0.000 1.073 117 L CA 1.639 56.319 54.840 -0.266 0.000 0.745 117 L CB -0.647 41.100 42.059 -0.520 0.000 0.900 117 L HN 0.002 nan 8.230 nan 0.000 0.435 118 Y N -2.101 118.255 120.300 0.093 0.000 2.397 118 Y HA 0.046 4.603 4.550 0.011 0.000 0.292 118 Y C 1.969 177.880 175.900 0.017 0.000 1.115 118 Y CA 0.794 58.923 58.100 0.049 0.000 1.208 118 Y CB -0.210 38.207 38.460 -0.071 0.000 1.046 118 Y HN 0.193 nan 8.280 nan 0.000 0.552 119 L N -0.146 121.149 121.223 0.121 0.000 2.276 119 L HA 0.098 4.441 4.340 0.006 0.000 0.194 119 L C 1.644 178.568 176.870 0.091 0.000 1.099 119 L CA 1.366 56.249 54.840 0.071 0.000 0.800 119 L CB -1.002 41.062 42.059 0.008 0.000 0.994 119 L HN -0.063 nan 8.230 nan 0.000 0.475 120 N N 0.583 119.316 118.700 0.056 0.000 2.104 120 N HA -0.136 4.608 4.740 0.006 0.000 0.190 120 N C 1.762 177.331 175.510 0.098 0.000 1.024 120 N CA 1.544 54.636 53.050 0.070 0.000 0.853 120 N CB -0.987 37.516 38.487 0.027 0.000 1.008 120 N HN 0.539 nan 8.380 nan 0.000 0.424 121 G N -0.068 108.772 108.800 0.065 0.000 2.440 121 G HA2 -0.243 3.720 3.960 0.006 0.000 0.218 121 G HA3 -0.243 3.720 3.960 0.006 0.000 0.218 121 G C 1.612 176.588 174.900 0.127 0.000 1.154 121 G CA 1.511 46.632 45.100 0.035 0.000 0.767 121 G HN 0.285 nan 8.290 nan 0.000 0.552 122 T N -0.297 114.388 114.554 0.218 0.000 2.708 122 T HA -0.161 4.192 4.350 0.006 0.000 0.266 122 T C 2.000 176.788 174.700 0.147 0.000 1.037 122 T CA 1.324 63.546 62.100 0.203 0.000 1.146 122 T CB -0.328 68.634 68.868 0.156 0.000 0.865 122 T HN 0.328 nan 8.240 nan 0.000 0.435 123 Y N 2.134 122.458 120.300 0.040 0.000 2.224 123 Y HA -0.126 4.426 4.550 0.004 0.000 0.289 123 Y C 2.420 178.327 175.900 0.012 0.000 1.146 123 Y CA 1.280 59.392 58.100 0.020 0.000 1.182 123 Y CB -0.415 38.052 38.460 0.011 0.000 0.983 123 Y HN 0.144 nan 8.280 nan 0.000 0.524 124 N N -0.415 118.337 118.700 0.087 0.000 2.106 124 N HA -0.171 4.572 4.740 0.006 0.000 0.188 124 N C 1.736 177.211 175.510 -0.058 0.000 1.029 124 N CA 1.770 54.823 53.050 0.005 0.000 0.848 124 N CB -0.445 38.055 38.487 0.023 0.000 1.007 124 N HN 0.204 nan 8.380 nan 0.000 0.423 125 V N 0.665 120.560 119.914 -0.030 0.000 2.295 125 V HA -0.188 3.936 4.120 0.006 0.000 0.246 125 V C 2.362 178.415 176.094 -0.068 0.000 1.049 125 V CA 1.892 64.173 62.300 -0.033 0.000 1.024 125 V CB -1.180 30.654 31.823 0.019 0.000 0.648 125 V HN 0.464 nan 8.190 nan 0.000 0.447 126 A N 1.255 124.015 122.820 -0.099 0.000 1.902 126 A HA -0.238 4.086 4.320 0.006 0.000 0.217 126 A C 2.396 179.852 177.584 -0.213 0.000 1.181 126 A CA 2.035 53.987 52.037 -0.142 0.000 0.623 126 A CB -0.558 18.349 19.000 -0.155 0.000 0.818 126 A HN 0.677 nan 8.150 nan 0.000 0.443 127 R N -0.191 120.108 120.500 -0.335 0.000 2.075 127 R HA -0.014 4.329 4.340 0.006 0.000 0.232 127 R C 1.823 178.026 176.300 -0.161 0.000 1.126 127 R CA 1.771 57.685 56.100 -0.310 0.000 0.963 127 R CB -0.687 29.373 30.300 -0.400 0.000 0.858 127 R HN 0.443 nan 8.270 nan 0.000 0.435 128 L N 1.030 122.178 121.223 -0.125 0.000 2.072 128 L HA -0.049 4.294 4.340 0.006 0.000 0.205 128 L C 2.575 179.401 176.870 -0.073 0.000 1.079 128 L CA 0.567 55.358 54.840 -0.082 0.000 0.752 128 L CB -0.236 41.783 42.059 -0.066 0.000 0.906 128 L HN 0.008 nan 8.230 nan 0.000 0.436 129 V N 0.114 119.984 119.914 -0.074 0.000 2.358 129 V HA -0.226 3.898 4.120 0.006 0.000 0.246 129 V C 2.749 178.801 176.094 -0.070 0.000 1.047 129 V CA 1.678 63.940 62.300 -0.062 0.000 1.035 129 V CB -0.771 31.024 31.823 -0.047 0.000 0.658 129 V HN 0.446 nan 8.190 nan 0.000 0.452 130 A N 0.167 122.938 122.820 -0.082 0.000 1.902 130 A HA -0.131 4.192 4.320 0.006 0.000 0.217 130 A C 2.437 179.979 177.584 -0.071 0.000 1.181 130 A CA 2.060 54.050 52.037 -0.079 0.000 0.623 130 A CB -0.781 18.166 19.000 -0.089 0.000 0.818 130 A HN 0.563 nan 8.150 nan 0.000 0.443 131 A N -0.800 121.978 122.820 -0.070 0.000 1.940 131 A HA -0.128 4.195 4.320 0.006 0.000 0.219 131 A C 2.484 180.036 177.584 -0.052 0.000 1.176 131 A CA 2.255 54.258 52.037 -0.057 0.000 0.631 131 A CB -0.926 18.043 19.000 -0.053 0.000 0.814 131 A HN 0.573 nan 8.150 nan 0.000 0.446 132 S N -0.409 115.258 115.700 -0.056 0.000 2.355 132 S HA -0.105 4.368 4.470 0.006 0.000 0.222 132 S C 1.906 176.469 174.600 -0.061 0.000 1.031 132 S CA 1.396 59.564 58.200 -0.053 0.000 0.993 132 S CB -0.506 62.662 63.200 -0.053 0.000 0.859 132 S HN 0.486 nan 8.310 nan 0.000 0.453 133 I N 1.820 122.345 120.570 -0.074 0.000 2.286 133 I HA -0.148 4.025 4.170 0.006 0.000 0.248 133 I C 2.744 178.815 176.117 -0.077 0.000 1.115 133 I CA 1.086 62.330 61.300 -0.093 0.000 1.392 133 I CB -0.495 37.435 38.000 -0.116 0.000 1.065 133 I HN 0.370 nan 8.210 nan 0.000 0.418 134 A N 0.694 123.476 122.820 -0.063 0.000 2.019 134 A HA -0.087 4.236 4.320 0.006 0.000 0.219 134 A C 2.394 179.952 177.584 -0.043 0.000 1.164 134 A CA 1.698 53.705 52.037 -0.050 0.000 0.644 134 A CB -0.598 18.376 19.000 -0.043 0.000 0.805 134 A HN 0.445 nan 8.150 nan 0.000 0.449 135 A N -0.839 121.955 122.820 -0.043 0.000 2.208 135 A HA 0.585 4.909 4.320 0.006 0.000 0.209 135 A C 1.340 178.902 177.584 -0.036 0.000 1.161 135 A CA 0.734 52.750 52.037 -0.035 0.000 0.782 135 A CB -0.664 18.317 19.000 -0.033 0.000 0.816 135 A HN 0.864 nan 8.150 nan 0.000 0.477 136 A N 0.105 122.897 122.820 -0.046 0.000 2.313 136 A HA 0.486 4.809 4.320 0.006 0.000 0.261 136 A C 0.034 177.596 177.584 -0.037 0.000 1.090 136 A CA -0.407 51.603 52.037 -0.045 0.000 0.807 136 A CB 0.194 19.155 19.000 -0.064 0.000 1.055 136 A HN 0.289 nan 8.150 nan 0.000 0.492 137 E N 1.499 121.681 120.200 -0.030 0.000 2.338 137 E HA 0.292 4.645 4.350 0.006 0.000 0.272 137 E C -2.190 174.395 176.600 -0.024 0.000 1.029 137 E CA -1.621 54.765 56.400 -0.022 0.000 0.872 137 E CB 0.535 30.226 29.700 -0.015 0.000 1.015 137 E HN 0.409 nan 8.360 nan 0.000 0.417 138 P HA 0.162 nan 4.420 nan 0.000 0.272 138 P C -0.037 177.258 177.300 -0.007 0.000 1.223 138 P CA -0.425 62.665 63.100 -0.017 0.000 0.784 138 P CB 0.751 32.444 31.700 -0.013 0.000 0.923 139 R N 0.757 121.256 120.500 -0.001 0.000 2.801 139 R HA 0.242 4.586 4.340 0.006 0.000 0.273 139 R C 2.156 178.460 176.300 0.006 0.000 1.080 139 R CA 0.757 56.862 56.100 0.008 0.000 1.197 139 R CB -1.193 29.119 30.300 0.020 0.000 1.109 139 R HN 0.600 nan 8.270 nan 0.000 0.535 140 E N 1.144 121.348 120.200 0.007 0.000 2.130 140 E HA -0.250 4.103 4.350 0.006 0.000 0.196 140 E C 0.996 177.600 176.600 0.006 0.000 0.998 140 E CA 1.907 58.310 56.400 0.005 0.000 0.806 140 E CB -1.012 28.690 29.700 0.003 0.000 0.738 140 E HN 0.721 nan 8.360 nan 0.000 0.459 141 N N -0.469 118.236 118.700 0.009 0.000 2.515 141 N HA 0.199 4.943 4.740 0.006 0.000 0.191 141 N C 1.524 177.043 175.510 0.015 0.000 1.182 141 N CA 1.251 54.309 53.050 0.013 0.000 0.879 141 N CB 0.212 38.708 38.487 0.016 0.000 0.984 141 N HN 0.879 nan 8.380 nan 0.000 0.453 142 G N -0.530 108.276 108.800 0.010 0.000 2.225 142 G HA2 -0.335 3.628 3.960 0.006 0.000 0.254 142 G HA3 -0.335 3.628 3.960 0.006 0.000 0.254 142 G C -0.252 174.649 174.900 0.003 0.000 0.988 142 G CA 0.249 45.352 45.100 0.007 0.000 0.625 142 G HN 0.626 nan 8.290 nan 0.000 0.527 143 E N 0.479 120.683 120.200 0.007 0.000 2.259 143 E HA 0.522 4.875 4.350 0.006 0.000 0.281 143 E C 1.494 178.083 176.600 -0.018 0.000 1.037 143 E CA -0.717 55.684 56.400 0.002 0.000 0.854 143 E CB 0.393 30.106 29.700 0.022 0.000 1.051 143 E HN 0.409 nan 8.360 nan 0.000 0.409 144 R N 2.593 123.067 120.500 -0.043 0.000 2.140 144 R HA 0.195 4.538 4.340 0.006 0.000 0.213 144 R C 0.690 176.895 176.300 -0.157 0.000 1.059 144 R CA 0.621 56.673 56.100 -0.079 0.000 1.000 144 R CB 0.603 30.859 30.300 -0.073 0.000 0.910 144 R HN 0.637 nan 8.270 nan 0.000 0.455 145 G N -0.839 107.869 108.800 -0.153 0.000 2.335 145 G HA2 0.529 4.492 3.960 0.006 0.000 0.291 145 G HA3 0.529 4.492 3.960 0.006 0.000 0.291 145 G C -1.970 172.880 174.900 -0.084 0.000 1.261 145 G CA -0.170 44.754 45.100 -0.293 0.000 0.871 145 G HN 0.225 nan 8.290 nan 0.000 0.491 146 A N -0.923 121.888 122.820 -0.016 0.000 2.589 146 A HA 0.773 5.097 4.320 0.006 0.000 0.296 146 A C -1.436 176.233 177.584 0.142 0.000 1.062 146 A CA -0.491 51.622 52.037 0.127 0.000 0.686 146 A CB 1.134 20.276 19.000 0.237 0.000 1.282 146 A HN 1.119 nan 8.150 nan 0.000 0.404 147 L N 1.292 122.560 121.223 0.075 0.000 2.346 147 L HA 0.753 5.097 4.340 0.006 0.000 0.274 147 L C -0.875 176.027 176.870 0.052 0.000 1.007 147 L CA -1.187 53.690 54.840 0.061 0.000 0.818 147 L CB 2.075 44.149 42.059 0.025 0.000 1.284 147 L HN 0.438 nan 8.230 nan 0.000 0.424 148 V N 3.946 123.893 119.914 0.055 0.000 2.407 148 V HA 0.441 4.565 4.120 0.006 0.000 0.291 148 V C 0.056 176.185 176.094 0.058 0.000 1.018 148 V CA -0.426 61.898 62.300 0.040 0.000 0.842 148 V CB 1.765 33.598 31.823 0.018 0.000 0.996 148 V HN 0.509 nan 8.190 nan 0.000 0.426 149 L N 3.382 124.636 121.223 0.051 0.000 2.375 149 L HA 0.705 5.048 4.340 0.006 0.000 0.268 149 L C 0.217 177.132 176.870 0.075 0.000 1.058 149 L CA -0.443 54.432 54.840 0.057 0.000 0.803 149 L CB 1.587 43.670 42.059 0.040 0.000 1.212 149 L HN 0.489 nan 8.230 nan 0.000 0.451 150 T N 0.686 115.282 114.554 0.070 0.000 2.786 150 T HA 0.609 4.962 4.350 0.006 0.000 0.283 150 T C 0.211 174.910 174.700 -0.002 0.000 0.992 150 T CA -0.394 61.764 62.100 0.098 0.000 0.954 150 T CB 1.861 70.814 68.868 0.141 0.000 0.934 150 T HN 0.746 nan 8.240 nan 0.000 0.440 151 A N 2.776 125.586 122.820 -0.016 0.000 3.711 151 A HA 0.975 5.298 4.320 0.006 0.000 0.185 151 A C 0.416 177.933 177.584 -0.112 0.000 1.697 151 A CA -0.428 51.541 52.037 -0.114 0.000 1.787 151 A CB 0.346 19.259 19.000 -0.144 0.000 1.545 151 A HN 0.907 nan 8.150 nan 0.000 0.553 152 S N -2.394 113.229 115.700 -0.128 0.000 2.614 152 S HA 0.255 4.728 4.470 0.006 0.000 0.280 152 S C 0.292 174.831 174.600 -0.102 0.000 1.111 152 S CA 0.043 58.217 58.200 -0.042 0.000 0.847 152 S CB 0.022 63.257 63.200 0.058 0.000 1.079 152 S HN 1.383 nan 8.310 nan 0.000 0.452 153 I N 1.667 122.166 120.570 -0.118 0.000 3.001 153 I HA 0.245 4.418 4.170 0.006 0.000 0.268 153 I C 1.920 177.936 176.117 -0.167 0.000 1.267 153 I CA 1.280 62.474 61.300 -0.177 0.000 1.472 153 I CB -0.576 37.209 38.000 -0.358 0.000 1.089 153 I HN 0.571 nan 8.210 nan 0.000 0.468 154 A N 2.080 124.920 122.820 0.033 0.000 2.076 154 A HA -0.038 4.285 4.320 0.006 0.000 0.220 154 A C 2.346 179.965 177.584 0.058 0.000 1.160 154 A CA 1.534 53.731 52.037 0.267 0.000 0.653 154 A CB -1.393 17.912 19.000 0.507 0.000 0.801 154 A HN 0.567 nan 8.150 nan 0.000 0.455 155 G N -2.295 106.427 108.800 -0.130 0.000 2.471 155 G HA2 -0.076 3.888 3.960 0.006 0.000 0.219 155 G HA3 -0.076 3.888 3.960 0.006 0.000 0.219 155 G C 1.233 175.996 174.900 -0.229 0.000 1.125 155 G CA 1.131 46.078 45.100 -0.255 0.000 0.775 155 G HN 0.581 nan 8.290 nan 0.000 0.548 156 Y N -0.542 119.743 120.300 -0.025 0.000 2.558 156 Y HA 0.346 4.900 4.550 0.007 0.000 0.273 156 Y C 1.162 177.065 175.900 0.005 0.000 1.100 156 Y CA -0.084 58.004 58.100 -0.021 0.000 1.276 156 Y CB 0.770 39.200 38.460 -0.051 0.000 1.196 156 Y HN 0.158 nan 8.280 nan 0.000 0.527 157 E N -0.168 120.138 120.200 0.178 0.000 4.170 157 E HA 0.303 4.656 4.350 0.006 0.000 0.215 157 E C 0.185 176.932 176.600 0.244 0.000 1.119 157 E CA -0.332 56.172 56.400 0.174 0.000 1.396 157 E CB 0.503 30.287 29.700 0.139 0.000 1.182 157 E HN 0.233 nan 8.360 nan 0.000 0.438 158 G N 0.908 109.820 108.800 0.188 0.000 2.491 158 G HA2 0.076 4.040 3.960 0.006 0.000 0.238 158 G HA3 0.076 4.040 3.960 0.006 0.000 0.238 158 G C -0.054 174.932 174.900 0.144 0.000 1.277 158 G CA -0.107 45.107 45.100 0.189 0.000 0.851 158 G HN 0.154 nan 8.290 nan 0.000 0.573 159 Q N -0.183 119.675 119.800 0.098 0.000 2.241 159 Q HA 0.395 4.739 4.340 0.006 0.000 0.262 159 Q C 0.193 176.196 176.000 0.006 0.000 1.014 159 Q CA -0.883 54.929 55.803 0.016 0.000 0.885 159 Q CB 2.268 30.941 28.738 -0.109 0.000 1.311 159 Q HN 0.508 nan 8.270 nan 0.000 0.461 160 I N 1.272 121.836 120.570 -0.010 0.000 2.752 160 I HA -0.102 4.071 4.170 0.006 0.000 0.289 160 I C 1.198 177.302 176.117 -0.022 0.000 1.197 160 I CA 1.384 62.679 61.300 -0.007 0.000 1.432 160 I CB -0.080 37.913 38.000 -0.011 0.000 1.359 160 I HN 1.049 nan 8.210 nan 0.000 0.571 161 G N 4.793 113.592 108.800 -0.002 0.000 2.179 161 G HA2 -0.235 3.728 3.960 0.006 0.000 0.260 161 G HA3 -0.235 3.728 3.960 0.006 0.000 0.260 161 G C 0.511 175.414 174.900 0.005 0.000 0.977 161 G CA -0.212 44.885 45.100 -0.006 0.000 0.641 161 G HN 0.591 nan 8.290 nan 0.000 0.533 162 Q N 0.551 120.364 119.800 0.021 0.000 2.129 162 Q HA 0.196 4.539 4.340 0.006 0.000 0.274 162 Q C 1.912 177.988 176.000 0.125 0.000 0.854 162 Q CA 0.788 56.623 55.803 0.053 0.000 1.123 162 Q CB 0.411 29.147 28.738 -0.003 0.000 1.226 162 Q HN 0.734 nan 8.270 nan 0.000 0.454 163 T N -2.649 111.985 114.554 0.134 0.000 2.833 163 T HA -0.118 4.235 4.350 0.006 0.000 0.269 163 T C 1.869 176.726 174.700 0.261 0.000 1.054 163 T CA 1.283 63.491 62.100 0.180 0.000 1.135 163 T CB 0.062 69.030 68.868 0.167 0.000 0.869 163 T HN 0.223 nan 8.240 nan 0.000 0.466 164 A N 0.645 123.626 122.820 0.268 0.000 1.858 164 A HA -0.006 4.318 4.320 0.006 0.000 0.216 164 A C 2.201 179.791 177.584 0.011 0.000 1.190 164 A CA 1.561 53.665 52.037 0.112 0.000 0.617 164 A CB -1.334 17.726 19.000 0.100 0.000 0.827 164 A HN 0.578 nan 8.150 nan 0.000 0.443 165 Y N 0.569 120.848 120.300 -0.035 0.000 2.181 165 Y HA -0.078 4.474 4.550 0.003 0.000 0.288 165 Y C 2.675 178.531 175.900 -0.072 0.000 1.146 165 Y CA 1.162 59.208 58.100 -0.090 0.000 1.164 165 Y CB -0.443 37.962 38.460 -0.091 0.000 0.982 165 Y HN 0.320 nan 8.280 nan 0.000 0.515 166 A N 0.314 123.185 122.820 0.085 0.000 1.877 166 A HA -0.146 4.177 4.320 0.006 0.000 0.216 166 A C 2.437 179.994 177.584 -0.044 0.000 1.186 166 A CA 2.003 54.054 52.037 0.024 0.000 0.620 166 A CB -1.529 17.534 19.000 0.104 0.000 0.822 166 A HN 0.570 nan 8.150 nan 0.000 0.443 167 A N -0.143 122.684 122.820 0.013 0.000 1.877 167 A HA 0.124 4.447 4.320 0.006 0.000 0.216 167 A C 2.538 180.073 177.584 -0.082 0.000 1.186 167 A CA 2.332 54.381 52.037 0.020 0.000 0.620 167 A CB -1.116 17.987 19.000 0.171 0.000 0.822 167 A HN 1.100 nan 8.150 nan 0.000 0.443 168 A N -0.552 122.170 122.820 -0.162 0.000 1.877 168 A HA -0.142 4.181 4.320 0.006 0.000 0.216 168 A C 2.087 179.553 177.584 -0.195 0.000 1.186 168 A CA 1.845 53.784 52.037 -0.165 0.000 0.620 168 A CB -0.327 18.590 19.000 -0.139 0.000 0.822 168 A HN 0.349 nan 8.150 nan 0.000 0.443 169 K N -0.166 120.037 120.400 -0.329 0.000 2.155 169 K HA 0.106 4.429 4.320 0.006 0.000 0.203 169 K C 2.204 178.650 176.600 -0.256 0.000 1.052 169 K CA 1.140 57.217 56.287 -0.351 0.000 0.948 169 K CB -0.784 31.386 32.500 -0.549 0.000 0.728 169 K HN 0.438 nan 8.250 nan 0.000 0.448 170 A N 1.231 123.923 122.820 -0.214 0.000 1.933 170 A HA -0.082 4.241 4.320 0.006 0.000 0.218 170 A C 2.459 179.970 177.584 -0.121 0.000 1.175 170 A CA 2.040 53.970 52.037 -0.179 0.000 0.628 170 A CB -1.104 17.832 19.000 -0.108 0.000 0.814 170 A HN 0.357 nan 8.150 nan 0.000 0.444 171 G N -0.433 108.312 108.800 -0.092 0.000 2.446 171 G HA2 -0.163 3.801 3.960 0.006 0.000 0.217 171 G HA3 -0.163 3.801 3.960 0.006 0.000 0.217 171 G C 1.521 176.390 174.900 -0.051 0.000 1.168 171 G CA 1.336 46.401 45.100 -0.058 0.000 0.771 171 G HN 0.331 nan 8.290 nan 0.000 0.551 172 V N 1.132 121.006 119.914 -0.067 0.000 2.343 172 V HA -0.166 3.958 4.120 0.006 0.000 0.247 172 V C 2.793 178.854 176.094 -0.055 0.000 1.051 172 V CA 1.576 63.850 62.300 -0.044 0.000 1.036 172 V CB -0.422 31.366 31.823 -0.058 0.000 0.654 172 V HN 0.400 nan 8.190 nan 0.000 0.451 173 I N 0.799 121.301 120.570 -0.115 0.000 2.118 173 I HA -0.237 3.936 4.170 0.006 0.000 0.241 173 I C 2.566 178.653 176.117 -0.050 0.000 1.070 173 I CA 2.006 63.234 61.300 -0.121 0.000 1.327 173 I CB -0.906 36.927 38.000 -0.278 0.000 1.034 173 I HN 0.428 nan 8.210 nan 0.000 0.405 174 G N 0.488 109.261 108.800 -0.044 0.000 2.443 174 G HA2 -0.223 3.740 3.960 0.006 0.000 0.219 174 G HA3 -0.223 3.740 3.960 0.006 0.000 0.219 174 G C 1.612 176.516 174.900 0.006 0.000 1.131 174 G CA 0.291 45.385 45.100 -0.010 0.000 0.775 174 G HN 0.269 nan 8.290 nan 0.000 0.547 175 L N 1.361 122.590 121.223 0.010 0.000 2.191 175 L HA 0.000 4.343 4.340 0.006 0.000 0.212 175 L C 2.753 179.649 176.870 0.044 0.000 1.103 175 L CA 2.263 57.129 54.840 0.043 0.000 0.769 175 L CB -0.954 41.149 42.059 0.073 0.000 0.908 175 L HN 0.164 nan 8.230 nan 0.000 0.438 176 T N -0.064 114.506 114.554 0.027 0.000 2.622 176 T HA -0.239 4.115 4.350 0.006 0.000 0.266 176 T C 1.835 176.547 174.700 0.020 0.000 1.047 176 T CA 2.080 64.194 62.100 0.024 0.000 1.159 176 T CB -0.459 68.419 68.868 0.018 0.000 0.863 176 T HN 0.349 nan 8.240 nan 0.000 0.422 177 I N 1.439 122.020 120.570 0.019 0.000 2.394 177 I HA 0.009 4.182 4.170 0.006 0.000 0.251 177 I C 2.436 178.562 176.117 0.014 0.000 1.136 177 I CA 0.784 62.091 61.300 0.012 0.000 1.425 177 I CB -0.766 37.242 38.000 0.012 0.000 1.079 177 I HN 0.198 nan 8.210 nan 0.000 0.425 178 A N 0.386 123.220 122.820 0.024 0.000 1.873 178 A HA -0.032 4.291 4.320 0.006 0.000 0.215 178 A C 2.507 180.114 177.584 0.038 0.000 1.186 178 A CA 1.675 53.730 52.037 0.031 0.000 0.616 178 A CB -1.287 17.736 19.000 0.037 0.000 0.823 178 A HN 0.495 nan 8.150 nan 0.000 0.442 179 A N -0.059 122.790 122.820 0.048 0.000 1.902 179 A HA 0.163 4.486 4.320 0.006 0.000 0.217 179 A C 2.517 180.108 177.584 0.013 0.000 1.181 179 A CA 2.112 54.173 52.037 0.041 0.000 0.623 179 A CB -1.075 17.951 19.000 0.044 0.000 0.818 179 A HN 1.064 nan 8.150 nan 0.000 0.443 180 A N -0.120 122.704 122.820 0.006 0.000 1.883 180 A HA -0.212 4.112 4.320 0.006 0.000 0.217 180 A C 2.252 179.829 177.584 -0.011 0.000 1.186 180 A CA 1.772 53.803 52.037 -0.009 0.000 0.624 180 A CB -0.490 18.499 19.000 -0.017 0.000 0.822 180 A HN 0.563 nan 8.150 nan 0.000 0.444 181 R N -0.635 119.863 120.500 -0.004 0.000 2.073 181 R HA -0.126 4.217 4.340 0.006 0.000 0.234 181 R C 1.873 178.173 176.300 0.000 0.000 1.134 181 R CA 1.491 57.589 56.100 -0.004 0.000 0.952 181 R CB -0.451 29.850 30.300 0.002 0.000 0.850 181 R HN 0.459 nan 8.270 nan 0.000 0.433 182 D N 0.577 120.982 120.400 0.008 0.000 2.116 182 D HA -0.143 4.501 4.640 0.006 0.000 0.193 182 D C 1.569 177.868 176.300 -0.002 0.000 0.998 182 D CA 1.219 55.225 54.000 0.010 0.000 0.836 182 D CB 0.014 40.828 40.800 0.022 0.000 0.951 182 D HN 0.164 nan 8.370 nan 0.000 0.449 183 L N 0.507 121.725 121.223 -0.008 0.000 2.592 183 L HA 0.048 4.391 4.340 0.006 0.000 0.227 183 L C 2.116 178.975 176.870 -0.018 0.000 1.127 183 L CA 0.133 54.963 54.840 -0.017 0.000 0.884 183 L CB -0.108 41.937 42.059 -0.023 0.000 1.065 183 L HN 0.018 nan 8.230 nan 0.000 0.457 184 S N -0.641 115.050 115.700 -0.015 0.000 2.399 184 S HA -0.182 4.292 4.470 0.006 0.000 0.231 184 S C 2.119 176.712 174.600 -0.012 0.000 1.022 184 S CA 1.239 59.429 58.200 -0.016 0.000 0.983 184 S CB -0.468 62.722 63.200 -0.017 0.000 0.803 184 S HN 0.533 nan 8.310 nan 0.000 0.480 185 S N 1.668 117.362 115.700 -0.010 0.000 2.515 185 S HA 0.318 4.791 4.470 0.006 0.000 0.231 185 S C 1.700 176.293 174.600 -0.012 0.000 0.987 185 S CA 0.418 58.613 58.200 -0.008 0.000 0.936 185 S CB -0.466 62.730 63.200 -0.006 0.000 0.766 185 S HN 0.778 nan 8.310 nan 0.000 0.528 186 A N 0.878 123.687 122.820 -0.017 0.000 2.267 186 A HA 0.608 4.931 4.320 0.006 0.000 0.213 186 A C 1.604 179.173 177.584 -0.024 0.000 1.192 186 A CA 0.281 52.305 52.037 -0.023 0.000 0.851 186 A CB -0.923 18.060 19.000 -0.029 0.000 0.881 186 A HN 1.425 nan 8.150 nan 0.000 0.494 187 G N -0.130 108.658 108.800 -0.019 0.000 2.295 187 G HA2 -0.222 3.741 3.960 0.006 0.000 0.287 187 G HA3 -0.222 3.741 3.960 0.006 0.000 0.287 187 G C -0.134 174.751 174.900 -0.025 0.000 1.055 187 G CA 0.548 45.637 45.100 -0.017 0.000 0.922 187 G HN 0.518 nan 8.290 nan 0.000 0.503 188 I N 0.073 120.626 120.570 -0.028 0.000 2.382 188 I HA 0.384 4.557 4.170 0.006 0.000 0.286 188 I C 0.833 176.937 176.117 -0.020 0.000 1.002 188 I CA -0.895 60.386 61.300 -0.032 0.000 1.135 188 I CB 1.314 39.288 38.000 -0.044 0.000 1.288 188 I HN 0.053 nan 8.210 nan 0.000 0.448 189 R N 4.487 124.982 120.500 -0.008 0.000 2.490 189 R HA 0.633 4.976 4.340 0.006 0.000 0.278 189 R C -0.988 175.311 176.300 -0.002 0.000 1.069 189 R CA -0.543 55.551 56.100 -0.011 0.000 1.080 189 R CB 1.603 31.897 30.300 -0.010 0.000 1.030 189 R HN 0.332 nan 8.270 nan 0.000 0.491 190 V N 3.519 123.427 119.914 -0.009 0.000 2.525 190 V HA 0.364 4.488 4.120 0.006 0.000 0.299 190 V C -0.501 175.593 176.094 -0.000 0.000 1.034 190 V CA -0.884 61.417 62.300 0.001 0.000 0.863 190 V CB 1.625 33.449 31.823 0.001 0.000 0.999 190 V HN 0.809 nan 8.190 nan 0.000 0.423 191 N N 1.927 120.631 118.700 0.007 0.000 2.571 191 N HA 0.669 5.413 4.740 0.006 0.000 0.273 191 N C -1.016 174.504 175.510 0.017 0.000 1.340 191 N CA -0.541 52.514 53.050 0.009 0.000 0.789 191 N CB 2.708 41.197 38.487 0.003 0.000 1.514 191 N HN 0.558 nan 8.380 nan 0.000 0.499 192 T N 0.758 115.325 114.554 0.021 0.000 2.912 192 T HA 0.542 4.895 4.350 0.006 0.000 0.299 192 T C -0.228 174.488 174.700 0.027 0.000 1.052 192 T CA -0.430 61.684 62.100 0.024 0.000 0.996 192 T CB 1.430 70.308 68.868 0.017 0.000 1.070 192 T HN 0.251 nan 8.240 nan 0.000 0.465 193 I N 2.177 122.766 120.570 0.031 0.000 2.359 193 I HA 0.595 4.769 4.170 0.006 0.000 0.294 193 I C 0.227 176.399 176.117 0.091 0.000 0.987 193 I CA -0.938 60.386 61.300 0.040 0.000 1.225 193 I CB 1.476 39.449 38.000 -0.044 0.000 1.366 193 I HN 0.691 nan 8.210 nan 0.000 0.466 194 A N 8.589 131.456 122.820 0.079 0.000 2.540 194 A HA 0.645 4.969 4.320 0.006 0.000 0.340 194 A C -2.581 175.051 177.584 0.080 0.000 1.424 194 A CA -1.546 50.527 52.037 0.059 0.000 0.940 194 A CB -0.227 18.803 19.000 0.051 0.000 1.149 194 A HN 0.315 nan 8.150 nan 0.000 0.505 195 P HA 0.305 nan 4.420 nan 0.000 0.274 195 P C 0.935 178.268 177.300 0.055 0.000 1.231 195 P CA 0.123 63.299 63.100 0.127 0.000 0.790 195 P CB 1.206 33.009 31.700 0.170 0.000 0.951 196 G N 1.062 109.887 108.800 0.041 0.000 3.022 196 G HA2 0.175 4.138 3.960 0.006 0.000 0.157 196 G HA3 0.175 4.138 3.960 0.006 0.000 0.157 196 G C -0.633 174.362 174.900 0.159 0.000 1.691 196 G CA -0.142 44.973 45.100 0.024 0.000 1.079 196 G HN 0.437 nan 8.290 nan 0.000 0.549 197 T N 2.242 116.903 114.554 0.178 0.000 2.728 197 T HA 0.515 4.868 4.350 0.006 0.000 0.296 197 T C -0.064 174.699 174.700 0.104 0.000 0.940 197 T CA -0.092 62.090 62.100 0.137 0.000 1.013 197 T CB 0.844 69.768 68.868 0.094 0.000 0.912 197 T HN 0.092 nan 8.240 nan 0.000 0.484 198 M N 2.512 122.162 119.600 0.083 0.000 2.508 198 M HA 0.412 4.895 4.480 0.006 0.000 0.327 198 M C 0.207 176.535 176.300 0.048 0.000 1.160 198 M CA -1.257 54.077 55.300 0.055 0.000 0.980 198 M CB 1.755 34.365 32.600 0.018 0.000 1.693 198 M HN 0.434 nan 8.290 nan 0.000 0.452 199 K N 2.650 123.073 120.400 0.038 0.000 2.127 199 K HA 0.222 4.545 4.320 0.006 0.000 0.261 199 K C -0.556 176.046 176.600 0.003 0.000 1.129 199 K CA 0.118 56.424 56.287 0.032 0.000 0.993 199 K CB -0.081 32.436 32.500 0.029 0.000 1.410 199 K HN 0.841 nan 8.250 nan 0.000 0.380 200 T N 0.426 114.975 114.554 -0.009 0.000 2.930 200 T HA 0.375 4.729 4.350 0.006 0.000 0.290 200 T C -2.082 172.597 174.700 -0.036 0.000 1.052 200 T CA -2.116 59.959 62.100 -0.042 0.000 1.017 200 T CB 1.637 70.453 68.868 -0.088 0.000 1.137 200 T HN 0.082 nan 8.240 nan 0.000 0.511 201 P HA -0.041 nan 4.420 nan 0.000 0.216 201 P C 2.092 179.364 177.300 -0.047 0.000 1.153 201 P CA 1.839 64.917 63.100 -0.037 0.000 0.858 201 P CB -0.486 31.189 31.700 -0.042 0.000 0.789 202 I N -1.599 118.903 120.570 -0.113 0.000 2.226 202 I HA -0.225 3.948 4.170 0.006 0.000 0.245 202 I C 2.441 178.488 176.117 -0.117 0.000 1.100 202 I CA 2.535 63.714 61.300 -0.202 0.000 1.374 202 I CB -1.886 35.845 38.000 -0.449 0.000 1.057 202 I HN -0.032 nan 8.210 nan 0.000 0.413 203 M N 0.382 119.943 119.600 -0.064 0.000 2.086 203 M HA -0.208 4.275 4.480 0.006 0.000 0.261 203 M C 2.065 178.486 176.300 0.200 0.000 1.067 203 M CA 2.219 57.630 55.300 0.184 0.000 1.116 203 M CB -0.856 31.827 32.600 0.138 0.000 1.348 203 M HN 0.612 nan 8.290 nan 0.000 0.407 204 E N -0.585 119.673 120.200 0.097 0.000 2.409 204 E HA -0.119 4.234 4.350 0.006 0.000 0.198 204 E C 1.762 178.400 176.600 0.063 0.000 1.024 204 E CA 0.990 57.432 56.400 0.070 0.000 0.861 204 E CB -0.306 29.414 29.700 0.034 0.000 0.788 204 E HN 0.733 nan 8.360 nan 0.000 0.521 205 S N 0.640 116.391 115.700 0.085 0.000 2.469 205 S HA -0.114 4.360 4.470 0.006 0.000 0.238 205 S C 2.154 176.805 174.600 0.085 0.000 0.998 205 S CA 0.927 59.175 58.200 0.081 0.000 0.957 205 S CB -0.529 62.728 63.200 0.096 0.000 0.764 205 S HN 0.261 nan 8.310 nan 0.000 0.514 206 V N -1.166 118.814 119.914 0.110 0.000 3.241 206 V HA 0.428 4.552 4.120 0.006 0.000 0.269 206 V C 1.222 177.297 176.094 -0.031 0.000 1.151 206 V CA 0.107 62.434 62.300 0.045 0.000 1.158 206 V CB -1.992 29.867 31.823 0.060 0.000 0.764 206 V HN 1.031 nan 8.190 nan 0.000 0.508 207 G N 0.099 108.885 108.800 -0.023 0.000 2.733 207 G HA2 -0.191 3.772 3.960 0.006 0.000 0.686 207 G HA3 -0.191 3.772 3.960 0.006 0.000 0.686 207 G C -0.014 174.834 174.900 -0.086 0.000 1.373 207 G CA 0.150 45.222 45.100 -0.048 0.000 0.838 207 G HN 0.416 nan 8.290 nan 0.000 0.588 208 E N -0.041 120.116 120.200 -0.071 0.000 2.106 208 E HA -0.120 4.233 4.350 0.006 0.000 0.192 208 E C 2.159 178.691 176.600 -0.114 0.000 0.984 208 E CA 1.232 57.585 56.400 -0.078 0.000 0.806 208 E CB 0.099 29.769 29.700 -0.050 0.000 0.750 208 E HN 0.700 nan 8.360 nan 0.000 0.458 209 E N 0.766 120.897 120.200 -0.115 0.000 2.051 209 E HA -0.210 4.144 4.350 0.006 0.000 0.192 209 E C 2.041 178.513 176.600 -0.213 0.000 0.991 209 E CA 1.104 57.427 56.400 -0.128 0.000 0.799 209 E CB -0.053 29.587 29.700 -0.100 0.000 0.748 209 E HN 0.213 nan 8.360 nan 0.000 0.449 210 A N 0.799 123.443 122.820 -0.294 0.000 1.933 210 A HA -0.138 4.186 4.320 0.006 0.000 0.218 210 A C 2.190 179.209 177.584 -0.943 0.000 1.175 210 A CA 1.108 52.807 52.037 -0.563 0.000 0.628 210 A CB -0.630 18.061 19.000 -0.515 0.000 0.814 210 A HN 0.304 nan 8.150 nan 0.000 0.444 211 L N -0.727 120.147 121.223 -0.582 0.000 2.046 211 L HA -0.205 4.138 4.340 0.006 0.000 0.208 211 L C 3.097 179.844 176.870 -0.205 0.000 1.077 211 L CA 1.053 55.668 54.840 -0.374 0.000 0.747 211 L CB -0.590 41.394 42.059 -0.124 0.000 0.896 211 L HN 0.430 nan 8.230 nan 0.000 0.432 212 A N 0.599 123.317 122.820 -0.170 0.000 1.908 212 A HA -0.279 4.044 4.320 0.006 0.000 0.218 212 A C 2.666 180.209 177.584 -0.069 0.000 1.181 212 A CA 2.628 54.613 52.037 -0.087 0.000 0.627 212 A CB -0.768 18.186 19.000 -0.076 0.000 0.818 212 A HN 0.366 nan 8.150 nan 0.000 0.445 213 K N -0.970 119.343 120.400 -0.145 0.000 2.026 213 K HA -0.090 4.233 4.320 0.006 0.000 0.208 213 K C 1.710 178.373 176.600 0.104 0.000 1.048 213 K CA 1.747 57.997 56.287 -0.061 0.000 0.929 213 K CB -1.242 31.183 32.500 -0.124 0.000 0.713 213 K HN 0.417 nan 8.250 nan 0.000 0.439 214 F N 1.168 121.111 119.950 -0.011 0.000 2.069 214 F HA -0.006 4.524 4.527 0.004 0.000 0.298 214 F C 2.987 178.801 175.800 0.024 0.000 1.113 214 F CA 0.529 58.529 58.000 0.001 0.000 1.214 214 F CB -1.288 37.711 39.000 -0.001 0.000 0.978 214 F HN 0.278 nan 8.300 nan 0.000 0.474 215 A N 0.017 122.956 122.820 0.198 0.000 2.024 215 A HA -0.051 4.273 4.320 0.006 0.000 0.220 215 A C 2.423 180.062 177.584 0.092 0.000 1.164 215 A CA 1.774 53.880 52.037 0.115 0.000 0.643 215 A CB -1.174 17.864 19.000 0.064 0.000 0.806 215 A HN 0.315 nan 8.150 nan 0.000 0.451 216 A N -0.124 122.750 122.820 0.089 0.000 2.014 216 A HA -0.124 4.199 4.320 0.006 0.000 0.218 216 A C 1.824 179.459 177.584 0.085 0.000 1.163 216 A CA 1.672 53.753 52.037 0.073 0.000 0.652 216 A CB -0.523 18.511 19.000 0.056 0.000 0.808 216 A HN 0.546 nan 8.150 nan 0.000 0.449 217 N N -0.282 118.483 118.700 0.109 0.000 2.461 217 N HA 0.075 4.818 4.740 0.006 0.000 0.188 217 N C -0.169 175.405 175.510 0.106 0.000 1.134 217 N CA 0.213 53.329 53.050 0.109 0.000 0.878 217 N CB -0.275 38.291 38.487 0.132 0.000 0.972 217 N HN 0.460 nan 8.380 nan 0.000 0.456 218 I N 0.861 121.490 120.570 0.098 0.000 2.328 218 I HA 0.256 4.430 4.170 0.006 0.000 0.287 218 I C -1.532 174.633 176.117 0.081 0.000 1.012 218 I CA -2.093 59.258 61.300 0.085 0.000 1.195 218 I CB 1.864 39.907 38.000 0.072 0.000 1.350 218 I HN -0.121 nan 8.210 nan 0.000 0.464 219 P HA -0.102 nan 4.420 nan 0.000 0.213 219 P C -0.236 177.193 177.300 0.215 0.000 1.170 219 P CA 1.396 64.572 63.100 0.126 0.000 0.898 219 P CB 0.277 32.043 31.700 0.110 0.000 0.787 220 F N -2.088 117.877 119.950 0.025 0.000 2.652 220 F HA 0.353 4.884 4.527 0.007 0.000 0.320 220 F C -2.862 172.951 175.800 0.021 0.000 1.115 220 F CA -2.394 55.619 58.000 0.022 0.000 1.053 220 F CB 1.004 40.012 39.000 0.014 0.000 1.297 220 F HN -0.249 nan 8.300 nan 0.000 0.471 221 P HA 0.181 nan 4.420 nan 0.000 0.271 221 P C -1.193 175.854 177.300 -0.421 0.000 1.218 221 P CA -0.281 62.075 63.100 -1.240 0.000 0.780 221 P CB 0.696 31.833 31.700 -0.940 0.000 0.901 222 K N 3.254 123.495 120.400 -0.265 0.000 2.480 222 K HA 0.152 4.475 4.320 0.006 0.000 0.241 222 K C 0.587 177.158 176.600 -0.048 0.000 1.261 222 K CA -0.079 56.172 56.287 -0.059 0.000 1.193 222 K CB -0.407 32.109 32.500 0.026 0.000 1.598 222 K HN 0.524 nan 8.250 nan 0.000 0.278 223 R N -1.104 119.364 120.500 -0.054 0.000 2.741 223 R HA 0.275 4.618 4.340 0.006 0.000 0.276 223 R C -1.452 174.853 176.300 0.007 0.000 1.028 223 R CA -1.171 54.918 56.100 -0.019 0.000 0.865 223 R CB 0.200 30.472 30.300 -0.046 0.000 1.268 223 R HN -0.134 nan 8.270 nan 0.000 0.475 224 L N 1.430 122.677 121.223 0.040 0.000 2.485 224 L HA 0.314 4.657 4.340 0.006 0.000 0.275 224 L C 1.156 178.044 176.870 0.029 0.000 1.207 224 L CA 1.182 56.057 54.840 0.058 0.000 0.855 224 L CB 0.592 42.699 42.059 0.079 0.000 1.114 224 L HN 0.838 nan 8.230 nan 0.000 0.485 225 G N 0.853 109.678 108.800 0.040 0.000 2.483 225 G HA2 0.414 4.377 3.960 0.006 0.000 0.248 225 G HA3 0.414 4.377 3.960 0.006 0.000 0.248 225 G C -0.000 174.927 174.900 0.046 0.000 1.248 225 G CA -0.152 44.972 45.100 0.039 0.000 0.838 225 G HN 0.738 nan 8.290 nan 0.000 0.566 226 T N 0.359 114.941 114.554 0.046 0.000 2.913 226 T HA 0.405 4.758 4.350 0.006 0.000 0.287 226 T C -1.536 173.211 174.700 0.079 0.000 1.008 226 T CA -1.515 60.614 62.100 0.048 0.000 1.067 226 T CB 2.075 70.966 68.868 0.038 0.000 0.996 226 T HN 0.159 nan 8.240 nan 0.000 0.513 227 P HA -0.097 nan 4.420 nan 0.000 0.216 227 P C 1.019 178.405 177.300 0.143 0.000 1.150 227 P CA 1.010 64.158 63.100 0.081 0.000 0.843 227 P CB 0.029 31.748 31.700 0.032 0.000 0.787 228 D N -0.674 119.785 120.400 0.099 0.000 2.178 228 D HA -0.142 4.502 4.640 0.006 0.000 0.201 228 D C 1.854 178.215 176.300 0.101 0.000 0.980 228 D CA 1.029 55.086 54.000 0.095 0.000 0.842 228 D CB -0.404 40.434 40.800 0.063 0.000 0.948 228 D HN 0.329 nan 8.370 nan 0.000 0.472 229 E N -0.418 119.841 120.200 0.099 0.000 2.106 229 E HA -0.143 4.210 4.350 0.006 0.000 0.192 229 E C 1.832 178.497 176.600 0.109 0.000 0.984 229 E CA 0.406 56.855 56.400 0.082 0.000 0.806 229 E CB -0.168 29.570 29.700 0.063 0.000 0.750 229 E HN 0.256 nan 8.360 nan 0.000 0.458 230 F N 1.413 121.378 119.950 0.025 0.000 2.102 230 F HA -0.192 4.340 4.527 0.008 0.000 0.298 230 F C 2.214 178.040 175.800 0.043 0.000 1.105 230 F CA 1.490 59.510 58.000 0.033 0.000 1.239 230 F CB -0.283 38.734 39.000 0.030 0.000 0.991 230 F HN -0.034 nan 8.300 nan 0.000 0.474 231 A N -0.332 122.628 122.820 0.232 0.000 1.940 231 A HA -0.276 4.047 4.320 0.006 0.000 0.219 231 A C 1.856 179.456 177.584 0.027 0.000 1.176 231 A CA 2.174 54.291 52.037 0.133 0.000 0.631 231 A CB -1.269 17.827 19.000 0.159 0.000 0.814 231 A HN 0.556 nan 8.150 nan 0.000 0.446 232 D N -0.569 119.849 120.400 0.031 0.000 2.117 232 D HA 0.020 4.663 4.640 0.006 0.000 0.198 232 D C 2.034 178.343 176.300 0.016 0.000 0.982 232 D CA 1.448 55.465 54.000 0.029 0.000 0.828 232 D CB -0.174 40.640 40.800 0.024 0.000 0.967 232 D HN 0.339 nan 8.370 nan 0.000 0.464 233 A N 0.511 123.299 122.820 -0.054 0.000 1.902 233 A HA 0.039 4.362 4.320 0.006 0.000 0.217 233 A C 2.374 179.928 177.584 -0.050 0.000 1.181 233 A CA 2.066 54.071 52.037 -0.053 0.000 0.623 233 A CB -1.114 17.796 19.000 -0.150 0.000 0.818 233 A HN 0.318 nan 8.150 nan 0.000 0.443 234 A N -0.041 122.648 122.820 -0.219 0.000 1.883 234 A HA 0.111 4.434 4.320 0.006 0.000 0.217 234 A C 2.527 180.093 177.584 -0.031 0.000 1.186 234 A CA 2.296 54.227 52.037 -0.176 0.000 0.624 234 A CB -1.098 17.770 19.000 -0.221 0.000 0.822 234 A HN 1.098 nan 8.150 nan 0.000 0.444 235 A N -1.175 121.658 122.820 0.021 0.000 1.902 235 A HA -0.060 4.263 4.320 0.006 0.000 0.217 235 A C 2.057 179.694 177.584 0.088 0.000 1.181 235 A CA 1.676 53.763 52.037 0.082 0.000 0.623 235 A CB -0.756 18.311 19.000 0.112 0.000 0.818 235 A HN 0.768 nan 8.150 nan 0.000 0.443 236 F N 0.723 120.656 119.950 -0.029 0.000 2.126 236 F HA -0.157 4.373 4.527 0.005 0.000 0.299 236 F C 1.823 177.612 175.800 -0.019 0.000 1.096 236 F CA 1.788 59.770 58.000 -0.029 0.000 1.255 236 F CB -0.320 38.659 39.000 -0.034 0.000 0.997 236 F HN 0.139 nan 8.300 nan 0.000 0.479 237 L N -0.191 120.957 121.223 -0.124 0.000 2.201 237 L HA -0.209 4.134 4.340 0.006 0.000 0.212 237 L C 2.383 179.159 176.870 -0.157 0.000 1.105 237 L CA 0.853 55.571 54.840 -0.202 0.000 0.775 237 L CB -0.639 41.395 42.059 -0.042 0.000 0.913 237 L HN 0.261 nan 8.230 nan 0.000 0.440 238 L N -0.740 120.433 121.223 -0.083 0.000 2.179 238 L HA -0.108 4.235 4.340 0.006 0.000 0.208 238 L C 2.573 179.422 176.870 -0.035 0.000 1.096 238 L CA 1.653 56.482 54.840 -0.019 0.000 0.779 238 L CB -0.618 41.405 42.059 -0.060 0.000 0.922 238 L HN 0.440 nan 8.230 nan 0.000 0.443 239 T N -4.898 109.569 114.554 -0.145 0.000 3.023 239 T HA -0.000 4.353 4.350 0.006 0.000 0.249 239 T C 1.027 175.600 174.700 -0.211 0.000 1.050 239 T CA -0.298 61.686 62.100 -0.194 0.000 1.088 239 T CB -0.188 68.528 68.868 -0.254 0.000 0.946 239 T HN 0.079 nan 8.240 nan 0.000 0.480 240 N N 1.701 120.180 118.700 -0.369 0.000 2.452 240 N HA 0.162 4.906 4.740 0.006 0.000 0.266 240 N C 1.273 176.680 175.510 -0.171 0.000 1.175 240 N CA 0.339 53.186 53.050 -0.338 0.000 0.945 240 N CB 1.256 39.312 38.487 -0.717 0.000 1.063 240 N HN 0.397 nan 8.380 nan 0.000 0.472 241 G N 2.665 111.432 108.800 -0.054 0.000 2.598 241 G HA2 -0.205 3.759 3.960 0.006 0.000 0.215 241 G HA3 -0.205 3.759 3.960 0.006 0.000 0.215 241 G C 0.768 175.733 174.900 0.108 0.000 1.131 241 G CA 0.401 45.513 45.100 0.020 0.000 0.785 241 G HN 0.691 nan 8.290 nan 0.000 0.539 242 Y N -0.219 120.042 120.300 -0.064 0.000 2.442 242 Y HA 0.457 5.011 4.550 0.006 0.000 0.250 242 Y C 0.900 176.781 175.900 -0.033 0.000 1.113 242 Y CA -1.733 56.347 58.100 -0.034 0.000 1.273 242 Y CB 0.402 38.854 38.460 -0.014 0.000 1.138 242 Y HN 0.036 nan 8.280 nan 0.000 0.522 243 I N 2.270 122.818 120.570 -0.036 0.000 2.396 243 I HA 0.159 4.332 4.170 0.006 0.000 0.289 243 I C -0.768 175.288 176.117 -0.101 0.000 1.056 243 I CA 0.219 61.477 61.300 -0.070 0.000 1.365 243 I CB 0.007 37.972 38.000 -0.059 0.000 1.407 243 I HN 0.151 nan 8.210 nan 0.000 0.509 244 N N 4.450 123.082 118.700 -0.114 0.000 2.367 244 N HA 0.389 5.132 4.740 0.006 0.000 0.278 244 N C -0.022 175.446 175.510 -0.070 0.000 1.117 244 N CA 0.268 53.260 53.050 -0.096 0.000 0.867 244 N CB 2.054 40.460 38.487 -0.134 0.000 1.649 244 N HN 0.743 nan 8.380 nan 0.000 0.479 245 G N 1.138 109.914 108.800 -0.039 0.000 2.225 245 G HA2 -0.267 3.696 3.960 0.006 0.000 0.267 245 G HA3 -0.267 3.696 3.960 0.006 0.000 0.267 245 G C -0.119 174.780 174.900 -0.002 0.000 1.024 245 G CA 1.074 46.163 45.100 -0.019 0.000 0.784 245 G HN 0.765 nan 8.290 nan 0.000 0.507 246 E N -0.542 119.661 120.200 0.005 0.000 2.207 246 E HA 0.649 5.002 4.350 0.006 0.000 0.270 246 E C -0.238 176.388 176.600 0.044 0.000 0.927 246 E CA -0.857 55.560 56.400 0.027 0.000 0.799 246 E CB 1.932 31.650 29.700 0.030 0.000 1.172 246 E HN 0.327 nan 8.360 nan 0.000 0.404 247 V N 5.326 125.281 119.914 0.068 0.000 2.370 247 V HA 0.343 4.466 4.120 0.006 0.000 0.283 247 V C -0.008 176.142 176.094 0.095 0.000 1.023 247 V CA -0.622 61.730 62.300 0.087 0.000 0.857 247 V CB 1.184 33.090 31.823 0.138 0.000 0.985 247 V HN 0.831 nan 8.190 nan 0.000 0.443 248 M N 6.108 125.754 119.600 0.077 0.000 2.061 248 M HA 0.485 4.968 4.480 0.006 0.000 0.346 248 M C -0.031 176.309 176.300 0.065 0.000 1.112 248 M CA -0.467 54.872 55.300 0.065 0.000 1.021 248 M CB 0.445 33.079 32.600 0.057 0.000 1.530 248 M HN 0.585 nan 8.290 nan 0.000 0.437 249 R N 3.765 124.303 120.500 0.063 0.000 2.401 249 R HA 0.293 4.636 4.340 0.006 0.000 0.299 249 R C -0.924 175.393 176.300 0.029 0.000 1.064 249 R CA -0.283 55.849 56.100 0.054 0.000 1.000 249 R CB 0.516 30.831 30.300 0.025 0.000 0.973 249 R HN 0.579 nan 8.270 nan 0.000 0.438 250 L N 4.545 125.792 121.223 0.039 0.000 2.433 250 L HA 0.259 4.602 4.340 0.006 0.000 0.256 250 L C -0.912 175.984 176.870 0.044 0.000 1.063 250 L CA 0.062 54.926 54.840 0.041 0.000 0.922 250 L CB 0.908 43.007 42.059 0.065 0.000 1.238 250 L HN 0.726 nan 8.230 nan 0.000 0.466 251 D N 1.061 121.473 120.400 0.021 0.000 2.583 251 D HA 0.193 4.837 4.640 0.006 0.000 0.282 251 D C 0.974 177.283 176.300 0.014 0.000 1.485 251 D CA 0.322 54.328 54.000 0.011 0.000 0.834 251 D CB -0.173 40.606 40.800 -0.034 0.000 1.258 251 D HN 0.549 nan 8.370 nan 0.000 0.470 252 G N 0.804 109.612 108.800 0.014 0.000 2.225 252 G HA2 -0.008 3.955 3.960 0.006 0.000 0.267 252 G HA3 -0.008 3.955 3.960 0.006 0.000 0.267 252 G C 1.135 176.062 174.900 0.044 0.000 1.024 252 G CA 1.034 46.143 45.100 0.016 0.000 0.784 252 G HN 1.507 nan 8.290 nan 0.000 0.507 253 A N -2.102 120.737 122.820 0.032 0.000 2.899 253 A HA -0.246 4.077 4.320 0.006 0.000 0.257 253 A C 0.863 178.460 177.584 0.022 0.000 1.335 253 A CA 2.555 54.608 52.037 0.027 0.000 0.924 253 A CB -1.781 17.248 19.000 0.048 0.000 1.105 253 A HN 1.945 nan 8.150 nan 0.000 0.765 254 Q N -0.069 119.742 119.800 0.019 0.000 2.364 254 Q HA 0.333 4.677 4.340 0.006 0.000 0.267 254 Q C -0.094 175.895 176.000 -0.019 0.000 0.999 254 Q CA -0.032 55.790 55.803 0.031 0.000 0.886 254 Q CB 0.334 29.111 28.738 0.065 0.000 1.243 254 Q HN 0.473 nan 8.270 nan 0.000 0.415 255 R N 3.545 124.060 120.500 0.025 0.000 2.439 255 R HA 0.314 4.657 4.340 0.006 0.000 0.310 255 R C -1.032 175.355 176.300 0.144 0.000 0.955 255 R CA -0.691 55.414 56.100 0.009 0.000 0.853 255 R CB 0.714 31.024 30.300 0.015 0.000 1.171 255 R HN 0.515 nan 8.270 nan 0.000 0.449 256 F N 2.080 122.044 119.950 0.023 0.000 2.578 256 F HA 0.027 4.557 4.527 0.005 0.000 0.376 256 F C 1.713 177.521 175.800 0.013 0.000 1.085 256 F CA -0.255 57.749 58.000 0.006 0.000 1.260 256 F CB 0.111 39.112 39.000 0.001 0.000 1.095 256 F HN 0.412 nan 8.300 nan 0.000 0.573 257 T N 1.612 116.280 114.554 0.189 0.000 2.816 257 T HA 0.254 4.608 4.350 0.006 0.000 0.282 257 T C -1.712 173.026 174.700 0.063 0.000 0.993 257 T CA -1.547 60.613 62.100 0.100 0.000 0.994 257 T CB 1.039 69.947 68.868 0.066 0.000 1.025 257 T HN 0.261 nan 8.240 nan 0.000 0.529 258 P HA 0.112 nan 4.420 nan 0.000 0.216 258 P C 0.473 177.766 177.300 -0.012 0.000 1.150 258 P CA 1.758 64.873 63.100 0.025 0.000 0.837 258 P CB -0.154 31.561 31.700 0.024 0.000 0.786 259 K N 0.000 120.389 120.400 -0.018 0.000 2.780 259 K HA 0.000 4.323 4.320 0.006 0.000 0.191 259 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 259 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543