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 1r2t_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRKFFVGGNW KMNGRKKNLG ELITTLNAAK VPADTEVVCA PPTAYIDFAR DATA SEQUENCE QKLDPKIAVA AQNCYKVTNG AFTGEISPGM IKDCGATWVV LGHSERRHVF DATA SEQUENCE GESDELIGQK VAHALSEGLG VIACIGEKLD EREAGITEKV VFEQTKVIAD DATA SEQUENCE NVKDWSKVVL AYEPVWAIGT GKTATPQQAQ EVHEKLRGWL KSNVSDAVAQ DATA SEQUENCE STRIIYGGSV TGATCKELAS QPDVDGFLVG GASLKPEFVD IINAKQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.642 174.600 0.069 0.000 1.055 3 S CA 0.000 58.230 58.200 0.051 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 R N 1.819 122.367 120.500 0.080 0.000 2.442 4 R HA 0.298 4.578 4.340 -0.101 0.000 0.291 4 R C 0.161 176.544 176.300 0.137 0.000 1.069 4 R CA -0.442 55.718 56.100 0.101 0.000 1.022 4 R CB 0.595 30.950 30.300 0.092 0.000 0.976 4 R HN 0.649 nan 8.270 nan 0.000 0.443 5 K N 3.537 124.028 120.400 0.151 0.000 2.436 5 K HA -0.031 4.229 4.320 -0.101 0.000 0.282 5 K C -0.396 176.353 176.600 0.248 0.000 1.044 5 K CA -0.111 56.290 56.287 0.190 0.000 1.028 5 K CB 0.289 32.897 32.500 0.180 0.000 0.919 5 K HN 0.321 nan 8.250 nan 0.000 0.474 6 F N 4.896 124.904 119.950 0.095 0.000 2.635 6 F HA -0.009 4.456 4.527 -0.102 0.000 0.379 6 F C -0.426 175.464 175.800 0.149 0.000 1.094 6 F CA 0.706 58.764 58.000 0.096 0.000 1.300 6 F CB 0.140 39.171 39.000 0.052 0.000 1.035 6 F HN 0.437 nan 8.300 nan 0.000 0.581 7 F N 6.292 125.946 119.950 -0.493 0.000 2.536 7 F HA 0.584 5.051 4.527 -0.100 0.000 0.322 7 F C -1.681 173.877 175.800 -0.403 0.000 1.144 7 F CA -0.790 57.017 58.000 -0.321 0.000 0.924 7 F CB 1.175 40.035 39.000 -0.234 0.000 1.181 7 F HN 0.091 nan 8.300 nan 0.000 0.438 8 V N 5.648 125.260 119.914 -0.502 0.000 2.376 8 V HA 0.639 4.698 4.120 -0.101 0.000 0.287 8 V C 0.178 176.137 176.094 -0.226 0.000 1.015 8 V CA -0.611 61.550 62.300 -0.232 0.000 0.834 8 V CB 1.281 33.002 31.823 -0.170 0.000 1.001 8 V HN 0.930 nan 8.190 nan 0.000 0.428 9 G N 2.670 111.485 108.800 0.024 0.000 2.379 9 G HA2 0.615 4.514 3.960 -0.101 0.000 0.327 9 G HA3 0.615 4.514 3.960 -0.101 0.000 0.327 9 G C -0.060 175.000 174.900 0.268 0.000 1.145 9 G CA -0.532 44.608 45.100 0.067 0.000 0.905 9 G HN 0.954 nan 8.290 nan 0.000 0.466 10 G N 0.754 109.624 108.800 0.117 0.000 2.522 10 G HA2 0.365 4.265 3.960 -0.101 0.000 0.318 10 G HA3 0.365 4.265 3.960 -0.101 0.000 0.318 10 G C -0.528 174.298 174.900 -0.123 0.000 1.192 10 G CA -0.610 44.440 45.100 -0.083 0.000 0.988 10 G HN 0.518 nan 8.290 nan 0.000 0.480 11 N N 2.516 121.222 118.700 0.010 0.000 2.469 11 N HA 0.118 4.797 4.740 -0.101 0.000 0.239 11 N C 0.636 176.227 175.510 0.136 0.000 1.053 11 N CA -1.072 51.968 53.050 -0.017 0.000 0.937 11 N CB 0.420 38.904 38.487 -0.004 0.000 1.163 11 N HN 0.515 nan 8.380 nan 0.000 0.509 12 W N 3.632 124.869 121.300 -0.104 0.000 2.699 12 W HA 0.098 4.697 4.660 -0.102 0.000 0.249 12 W C 1.071 177.555 176.519 -0.058 0.000 1.280 12 W CA -0.351 56.941 57.345 -0.088 0.000 1.345 12 W CB -0.792 28.626 29.460 -0.071 0.000 1.128 12 W HN 0.504 nan 8.180 nan 0.000 0.642 13 K N -1.178 119.294 120.400 0.120 0.000 2.128 13 K HA -0.332 3.927 4.320 -0.101 0.000 0.209 13 K C 0.431 177.083 176.600 0.086 0.000 1.577 13 K CA 1.357 57.667 56.287 0.038 0.000 0.659 13 K CB -1.454 31.056 32.500 0.018 0.000 0.684 13 K HN 0.010 nan 8.250 nan 0.000 0.906 14 M N 2.631 122.273 119.600 0.069 0.000 3.396 14 M HA 0.109 4.528 4.480 -0.101 0.000 0.255 14 M C -1.170 175.182 176.300 0.088 0.000 1.398 14 M CA 0.064 55.412 55.300 0.080 0.000 1.554 14 M CB -0.430 32.207 32.600 0.061 0.000 1.070 14 M HN 0.291 nan 8.290 nan 0.000 0.587 15 N N 1.465 120.236 118.700 0.118 0.000 2.277 15 N HA 0.737 5.416 4.740 -0.101 0.000 0.286 15 N C -0.717 174.844 175.510 0.086 0.000 1.140 15 N CA -0.098 52.998 53.050 0.076 0.000 0.799 15 N CB 2.265 40.769 38.487 0.028 0.000 1.596 15 N HN 0.648 nan 8.380 nan 0.000 0.473 16 G N 0.965 109.778 108.800 0.022 0.000 2.629 16 G HA2 -0.099 3.800 3.960 -0.101 0.000 0.686 16 G HA3 -0.099 3.800 3.960 -0.101 0.000 0.686 16 G C -1.330 173.541 174.900 -0.047 0.000 1.232 16 G CA -0.861 44.204 45.100 -0.059 0.000 0.803 16 G HN 0.479 nan 8.290 nan 0.000 0.638 17 R N 0.033 120.415 120.500 -0.197 0.000 2.930 17 R HA 0.539 4.819 4.340 -0.101 0.000 0.257 17 R C 1.468 177.432 176.300 -0.560 0.000 1.107 17 R CA -0.813 55.112 56.100 -0.292 0.000 0.999 17 R CB 0.748 30.980 30.300 -0.112 0.000 1.209 17 R HN 0.635 nan 8.270 nan 0.000 0.486 18 K N 1.076 121.072 120.400 -0.674 0.000 2.113 18 K HA -0.225 4.035 4.320 -0.101 0.000 0.208 18 K C 1.755 178.187 176.600 -0.280 0.000 1.047 18 K CA 1.805 57.622 56.287 -0.783 0.000 0.928 18 K CB 0.082 32.108 32.500 -0.789 0.000 0.716 18 K HN 0.339 nan 8.250 nan 0.000 0.446 19 K N 1.256 121.545 120.400 -0.185 0.000 1.973 19 K HA -0.168 4.092 4.320 -0.101 0.000 0.210 19 K C 1.870 178.424 176.600 -0.077 0.000 1.045 19 K CA 1.958 58.196 56.287 -0.083 0.000 0.937 19 K CB -0.124 32.335 32.500 -0.068 0.000 0.721 19 K HN 0.152 nan 8.250 nan 0.000 0.438 20 N N 1.104 119.735 118.700 -0.114 0.000 2.309 20 N HA -0.167 4.513 4.740 -0.101 0.000 0.182 20 N C 1.831 177.241 175.510 -0.167 0.000 1.018 20 N CA 1.281 54.257 53.050 -0.125 0.000 0.876 20 N CB -0.629 37.782 38.487 -0.126 0.000 0.972 20 N HN 0.289 nan 8.380 nan 0.000 0.434 21 L N -0.202 120.907 121.223 -0.190 0.000 2.156 21 L HA 0.091 4.371 4.340 -0.101 0.000 0.208 21 L C 2.543 179.393 176.870 -0.034 0.000 1.095 21 L CA 1.172 55.886 54.840 -0.209 0.000 0.770 21 L CB -0.809 41.143 42.059 -0.178 0.000 0.914 21 L HN 0.347 nan 8.230 nan 0.000 0.439 22 G N -0.224 108.638 108.800 0.104 0.000 2.432 22 G HA2 -0.220 3.680 3.960 -0.101 0.000 0.219 22 G HA3 -0.220 3.680 3.960 -0.101 0.000 0.219 22 G C 1.434 176.340 174.900 0.010 0.000 1.135 22 G CA 0.498 45.674 45.100 0.127 0.000 0.767 22 G HN 0.404 nan 8.290 nan 0.000 0.550 23 E N -0.415 119.767 120.200 -0.030 0.000 2.072 23 E HA -0.026 4.263 4.350 -0.101 0.000 0.190 23 E C 2.345 178.900 176.600 -0.075 0.000 0.982 23 E CA 0.467 56.838 56.400 -0.048 0.000 0.803 23 E CB -0.177 29.489 29.700 -0.057 0.000 0.755 23 E HN 0.303 nan 8.360 nan 0.000 0.453 24 L N 1.445 122.586 121.223 -0.137 0.000 1.990 24 L HA -0.232 4.047 4.340 -0.101 0.000 0.213 24 L C 2.098 178.905 176.870 -0.105 0.000 1.072 24 L CA 1.739 56.465 54.840 -0.189 0.000 0.755 24 L CB -0.402 41.408 42.059 -0.414 0.000 0.889 24 L HN 0.132 nan 8.230 nan 0.000 0.432 25 I N -1.105 119.422 120.570 -0.071 0.000 2.208 25 I HA -0.342 3.768 4.170 -0.101 0.000 0.245 25 I C 2.253 178.375 176.117 0.008 0.000 1.097 25 I CA 1.807 63.117 61.300 0.016 0.000 1.363 25 I CB -0.610 37.406 38.000 0.026 0.000 1.051 25 I HN 0.330 nan 8.210 nan 0.000 0.413 26 T N -0.141 114.406 114.554 -0.012 0.000 2.720 26 T HA -0.189 4.100 4.350 -0.101 0.000 0.268 26 T C 1.898 176.600 174.700 0.002 0.000 1.037 26 T CA 2.032 64.128 62.100 -0.007 0.000 1.144 26 T CB -0.332 68.529 68.868 -0.011 0.000 0.864 26 T HN 0.385 nan 8.240 nan 0.000 0.444 27 T N 2.396 116.948 114.554 -0.003 0.000 2.684 27 T HA 0.001 4.291 4.350 -0.101 0.000 0.267 27 T C 1.968 176.691 174.700 0.038 0.000 1.036 27 T CA 1.015 63.121 62.100 0.010 0.000 1.148 27 T CB -0.462 68.403 68.868 -0.004 0.000 0.863 27 T HN 0.279 nan 8.240 nan 0.000 0.436 28 L N 1.051 122.309 121.223 0.059 0.000 2.046 28 L HA -0.109 4.171 4.340 -0.101 0.000 0.208 28 L C 2.577 179.493 176.870 0.076 0.000 1.077 28 L CA 0.987 55.889 54.840 0.104 0.000 0.747 28 L CB -0.745 41.409 42.059 0.158 0.000 0.896 28 L HN 0.182 nan 8.230 nan 0.000 0.432 29 N N 0.647 119.379 118.700 0.052 0.000 2.137 29 N HA -0.184 4.496 4.740 -0.101 0.000 0.190 29 N C 1.784 177.311 175.510 0.029 0.000 1.017 29 N CA 1.710 54.781 53.050 0.035 0.000 0.859 29 N CB -0.316 38.182 38.487 0.018 0.000 1.002 29 N HN 0.353 nan 8.380 nan 0.000 0.428 30 A N 0.192 123.027 122.820 0.025 0.000 2.119 30 A HA 0.374 4.633 4.320 -0.101 0.000 0.216 30 A C 1.083 178.681 177.584 0.023 0.000 1.152 30 A CA 0.442 52.490 52.037 0.020 0.000 0.708 30 A CB -0.393 18.615 19.000 0.014 0.000 0.805 30 A HN 0.295 nan 8.150 nan 0.000 0.460 31 A N 0.365 123.206 122.820 0.034 0.000 2.462 31 A HA 0.355 4.615 4.320 -0.101 0.000 0.243 31 A C 0.467 178.067 177.584 0.027 0.000 1.076 31 A CA -0.139 51.918 52.037 0.033 0.000 0.773 31 A CB 0.032 19.062 19.000 0.051 0.000 1.010 31 A HN 0.328 nan 8.150 nan 0.000 0.493 32 K N 2.454 122.865 120.400 0.018 0.000 2.273 32 K HA 0.351 4.611 4.320 -0.101 0.000 0.287 32 K C -0.385 176.222 176.600 0.013 0.000 1.089 32 K CA -0.236 56.060 56.287 0.015 0.000 0.909 32 K CB 0.451 32.957 32.500 0.009 0.000 1.123 32 K HN 0.653 nan 8.250 nan 0.000 0.473 33 V N 4.081 124.006 119.914 0.018 0.000 2.406 33 V HA 0.435 4.495 4.120 -0.101 0.000 0.272 33 V C -2.391 173.715 176.094 0.019 0.000 1.043 33 V CA -1.903 60.407 62.300 0.017 0.000 0.915 33 V CB 0.635 32.471 31.823 0.022 0.000 0.988 33 V HN 0.609 nan 8.190 nan 0.000 0.466 34 P HA 0.313 nan 4.420 nan 0.000 0.269 34 P C 0.800 178.120 177.300 0.033 0.000 1.215 34 P CA 0.266 63.378 63.100 0.020 0.000 0.780 34 P CB 0.961 32.669 31.700 0.013 0.000 0.898 35 A N 2.302 125.141 122.820 0.031 0.000 1.933 35 A HA -0.186 4.074 4.320 -0.101 0.000 0.218 35 A C 1.518 179.135 177.584 0.055 0.000 1.175 35 A CA 1.894 53.954 52.037 0.039 0.000 0.628 35 A CB -1.235 17.785 19.000 0.033 0.000 0.814 35 A HN 0.675 nan 8.150 nan 0.000 0.444 36 D N -1.062 119.371 120.400 0.055 0.000 2.378 36 D HA 0.010 4.589 4.640 -0.101 0.000 0.227 36 D C 0.076 176.451 176.300 0.125 0.000 1.012 36 D CA 0.855 54.901 54.000 0.076 0.000 0.905 36 D CB -0.604 40.226 40.800 0.051 0.000 0.895 36 D HN 0.187 nan 8.370 nan 0.000 0.532 37 T N 0.365 114.990 114.554 0.118 0.000 2.792 37 T HA 0.268 4.558 4.350 -0.101 0.000 0.280 37 T C -0.775 173.968 174.700 0.071 0.000 0.990 37 T CA -0.766 61.430 62.100 0.159 0.000 0.960 37 T CB 2.131 71.107 68.868 0.180 0.000 0.939 37 T HN 0.091 nan 8.240 nan 0.000 0.439 38 E N 3.111 123.327 120.200 0.026 0.000 2.115 38 E HA 0.489 4.779 4.350 -0.101 0.000 0.282 38 E C -1.177 175.207 176.600 -0.360 0.000 0.987 38 E CA -0.582 55.767 56.400 -0.085 0.000 0.797 38 E CB 0.683 30.402 29.700 0.032 0.000 1.086 38 E HN 0.297 nan 8.360 nan 0.000 0.397 39 V N 5.139 124.899 119.914 -0.256 0.000 2.495 39 V HA 0.427 4.487 4.120 -0.101 0.000 0.298 39 V C -0.495 175.450 176.094 -0.247 0.000 1.031 39 V CA -0.735 61.413 62.300 -0.254 0.000 0.871 39 V CB 1.731 33.522 31.823 -0.054 0.000 0.988 39 V HN 0.504 nan 8.190 nan 0.000 0.432 40 V N 3.323 123.044 119.914 -0.321 0.000 2.760 40 V HA 0.479 4.538 4.120 -0.101 0.000 0.309 40 V C -0.552 175.439 176.094 -0.171 0.000 1.077 40 V CA -0.491 61.641 62.300 -0.279 0.000 0.910 40 V CB 2.105 33.607 31.823 -0.535 0.000 1.008 40 V HN 0.954 nan 8.190 nan 0.000 0.424 41 C N 3.562 122.732 119.300 -0.216 0.000 2.379 41 C HA 0.847 5.246 4.460 -0.101 0.000 0.323 41 C C 0.582 175.198 174.990 -0.624 0.000 1.262 41 C CA -0.635 58.111 59.018 -0.454 0.000 1.581 41 C CB 0.927 28.397 27.740 -0.450 0.000 2.221 41 C HN 1.003 nan 8.230 nan 0.000 0.497 42 A N 5.988 128.343 122.820 -0.776 0.000 2.394 42 A HA 0.701 4.960 4.320 -0.101 0.000 0.333 42 A C -2.521 174.639 177.584 -0.706 0.000 1.397 42 A CA -1.067 50.642 52.037 -0.547 0.000 0.884 42 A CB 0.152 18.983 19.000 -0.281 0.000 1.147 42 A HN 0.680 nan 8.150 nan 0.000 0.505 43 P HA 0.393 nan 4.420 nan 0.000 0.278 43 P C -2.881 174.435 177.300 0.026 0.000 1.266 43 P CA -1.837 61.101 63.100 -0.270 0.000 0.807 43 P CB -0.018 31.602 31.700 -0.132 0.000 1.094 44 P HA 0.022 nan 4.420 nan 0.000 0.267 44 P C 1.089 178.420 177.300 0.053 0.000 1.200 44 P CA 0.535 63.717 63.100 0.137 0.000 0.772 44 P CB -0.256 31.583 31.700 0.233 0.000 0.855 45 T N 1.648 116.184 114.554 -0.030 0.000 2.759 45 T HA -0.212 4.077 4.350 -0.101 0.000 0.269 45 T C 1.715 176.359 174.700 -0.094 0.000 1.042 45 T CA 1.992 64.060 62.100 -0.054 0.000 1.140 45 T CB -0.632 68.196 68.868 -0.067 0.000 0.864 45 T HN 0.487 nan 8.240 nan 0.000 0.455 46 A N 0.100 122.785 122.820 -0.226 0.000 2.125 46 A HA -0.011 4.249 4.320 -0.101 0.000 0.219 46 A C 1.174 178.534 177.584 -0.373 0.000 1.156 46 A CA 0.972 52.781 52.037 -0.381 0.000 0.671 46 A CB -0.533 18.098 19.000 -0.616 0.000 0.794 46 A HN 0.640 nan 8.150 nan 0.000 0.459 47 Y N -1.574 118.766 120.300 0.067 0.000 2.660 47 Y HA 0.366 4.856 4.550 -0.101 0.000 0.254 47 Y C 1.419 177.418 175.900 0.164 0.000 1.176 47 Y CA -1.204 56.986 58.100 0.150 0.000 1.195 47 Y CB -0.441 38.142 38.460 0.204 0.000 1.190 47 Y HN 0.178 nan 8.280 nan 0.000 0.535 48 I N 0.153 120.828 120.570 0.175 0.000 2.163 48 I HA -0.302 3.808 4.170 -0.101 0.000 0.243 48 I C 2.330 178.517 176.117 0.116 0.000 1.085 48 I CA 1.932 63.290 61.300 0.098 0.000 1.347 48 I CB 0.012 38.035 38.000 0.038 0.000 1.044 48 I HN 0.184 nan 8.210 nan 0.000 0.408 49 D N 0.626 121.109 120.400 0.139 0.000 2.084 49 D HA -0.245 4.335 4.640 -0.101 0.000 0.196 49 D C 2.089 178.492 176.300 0.173 0.000 0.985 49 D CA 1.269 55.344 54.000 0.126 0.000 0.826 49 D CB -0.231 40.636 40.800 0.112 0.000 0.978 49 D HN 0.232 nan 8.370 nan 0.000 0.456 50 F N 1.468 121.486 119.950 0.114 0.000 2.043 50 F HA -0.247 4.220 4.527 -0.101 0.000 0.297 50 F C 2.202 178.065 175.800 0.104 0.000 1.118 50 F CA 2.511 60.585 58.000 0.124 0.000 1.202 50 F CB -0.794 38.325 39.000 0.198 0.000 0.965 50 F HN 0.029 nan 8.300 nan 0.000 0.482 51 A N 0.195 123.096 122.820 0.134 0.000 1.908 51 A HA -0.231 4.029 4.320 -0.101 0.000 0.218 51 A C 2.206 179.752 177.584 -0.064 0.000 1.181 51 A CA 1.881 53.923 52.037 0.010 0.000 0.627 51 A CB -0.785 18.297 19.000 0.137 0.000 0.818 51 A HN 0.412 nan 8.150 nan 0.000 0.445 52 R N 0.157 120.644 120.500 -0.022 0.000 2.092 52 R HA -0.074 4.206 4.340 -0.101 0.000 0.231 52 R C 2.068 178.340 176.300 -0.047 0.000 1.119 52 R CA 1.999 58.086 56.100 -0.022 0.000 0.970 52 R CB -0.945 29.358 30.300 0.005 0.000 0.864 52 R HN 0.706 nan 8.270 nan 0.000 0.440 53 Q N -0.292 119.464 119.800 -0.073 0.000 2.084 53 Q HA -0.092 4.187 4.340 -0.101 0.000 0.202 53 Q C 1.621 177.538 176.000 -0.138 0.000 0.978 53 Q CA 1.457 57.207 55.803 -0.088 0.000 0.844 53 Q CB 0.041 28.735 28.738 -0.073 0.000 0.898 53 Q HN 0.047 nan 8.270 nan 0.000 0.426 54 K N 0.129 120.378 120.400 -0.252 0.000 2.186 54 K HA 0.105 4.365 4.320 -0.101 0.000 0.202 54 K C 0.548 177.073 176.600 -0.127 0.000 1.052 54 K CA 0.347 56.482 56.287 -0.253 0.000 0.965 54 K CB -0.040 32.170 32.500 -0.483 0.000 0.746 54 K HN 0.139 nan 8.250 nan 0.000 0.457 55 L N 2.205 123.378 121.223 -0.084 0.000 2.397 55 L HA 0.046 4.325 4.340 -0.101 0.000 0.271 55 L C 0.114 176.978 176.870 -0.010 0.000 1.148 55 L CA -0.406 54.423 54.840 -0.018 0.000 0.825 55 L CB 0.424 42.493 42.059 0.017 0.000 1.117 55 L HN -0.016 nan 8.230 nan 0.000 0.456 56 D N 4.266 124.671 120.400 0.007 0.000 2.443 56 D HA 0.022 4.601 4.640 -0.101 0.000 0.239 56 D C -1.287 175.024 176.300 0.019 0.000 1.136 56 D CA -1.159 52.848 54.000 0.012 0.000 0.879 56 D CB 0.820 41.631 40.800 0.019 0.000 1.195 56 D HN 0.278 nan 8.370 nan 0.000 0.443 57 P HA -0.215 nan 4.420 nan 0.000 0.218 57 P C 1.127 178.448 177.300 0.035 0.000 1.146 57 P CA 1.403 64.518 63.100 0.025 0.000 0.820 57 P CB 0.009 31.722 31.700 0.022 0.000 0.778 58 K N -0.383 120.037 120.400 0.035 0.000 2.360 58 K HA -0.064 4.196 4.320 -0.101 0.000 0.201 58 K C 0.615 177.240 176.600 0.042 0.000 1.046 58 K CA 0.830 57.140 56.287 0.039 0.000 0.945 58 K CB -0.396 32.125 32.500 0.035 0.000 0.750 58 K HN 0.192 nan 8.250 nan 0.000 0.464 59 I N 1.863 122.459 120.570 0.044 0.000 2.354 59 I HA 0.249 4.359 4.170 -0.101 0.000 0.292 59 I C -0.034 176.108 176.117 0.042 0.000 0.989 59 I CA -0.979 60.346 61.300 0.042 0.000 1.188 59 I CB 1.819 39.857 38.000 0.065 0.000 1.342 59 I HN 0.096 nan 8.210 nan 0.000 0.457 60 A N 6.299 129.145 122.820 0.045 0.000 2.286 60 A HA 0.750 5.009 4.320 -0.101 0.000 0.286 60 A C -0.433 177.182 177.584 0.052 0.000 1.097 60 A CA -0.421 51.677 52.037 0.103 0.000 0.821 60 A CB 0.982 20.137 19.000 0.259 0.000 1.076 60 A HN 0.462 nan 8.150 nan 0.000 0.490 61 V N 0.499 120.462 119.914 0.082 0.000 2.513 61 V HA 0.684 4.744 4.120 -0.101 0.000 0.299 61 V C 0.398 176.542 176.094 0.083 0.000 1.035 61 V CA -0.122 62.180 62.300 0.004 0.000 0.889 61 V CB 1.379 33.190 31.823 -0.021 0.000 0.988 61 V HN 1.218 nan 8.190 nan 0.000 0.440 62 A N 3.290 126.110 122.820 -0.000 0.000 2.365 62 A HA 0.928 5.188 4.320 -0.101 0.000 0.318 62 A C 0.037 177.613 177.584 -0.013 0.000 1.091 62 A CA -0.325 51.754 52.037 0.071 0.000 0.763 62 A CB 1.456 20.498 19.000 0.069 0.000 1.248 62 A HN 1.293 nan 8.150 nan 0.000 0.442 63 A N 0.822 123.657 122.820 0.025 0.000 2.351 63 A HA 0.445 4.704 4.320 -0.101 0.000 0.257 63 A C 0.651 178.227 177.584 -0.013 0.000 1.087 63 A CA -0.129 51.905 52.037 -0.005 0.000 0.798 63 A CB 0.152 19.158 19.000 0.009 0.000 1.033 63 A HN 0.901 nan 8.150 nan 0.000 0.488 64 Q N -0.363 119.414 119.800 -0.038 0.000 2.424 64 Q HA 0.066 4.346 4.340 -0.101 0.000 0.204 64 Q C -0.216 175.767 176.000 -0.027 0.000 0.933 64 Q CA 0.480 56.252 55.803 -0.051 0.000 0.929 64 Q CB 0.182 28.873 28.738 -0.079 0.000 1.037 64 Q HN 0.734 nan 8.270 nan 0.000 0.511 65 N N -1.206 117.486 118.700 -0.013 0.000 3.545 65 N HA 0.225 4.905 4.740 -0.101 0.000 0.227 65 N C -1.912 173.605 175.510 0.012 0.000 1.380 65 N CA -0.531 52.519 53.050 -0.001 0.000 0.892 65 N CB 1.068 39.539 38.487 -0.027 0.000 1.441 65 N HN 0.123 nan 8.380 nan 0.000 0.497 66 C N -1.050 118.269 119.300 0.033 0.000 3.314 66 C HA 0.757 5.157 4.460 -0.101 0.000 0.344 66 C C -1.103 173.958 174.990 0.119 0.000 1.461 66 C CA -0.928 58.127 59.018 0.062 0.000 1.249 66 C CB 0.404 28.176 27.740 0.052 0.000 1.632 66 C HN 0.687 nan 8.230 nan 0.000 0.452 67 Y N 1.399 121.673 120.300 -0.044 0.000 2.654 67 Y HA 0.623 5.112 4.550 -0.101 0.000 0.328 67 Y C 1.384 177.238 175.900 -0.077 0.000 1.174 67 Y CA -0.686 57.348 58.100 -0.109 0.000 1.293 67 Y CB 1.305 39.654 38.460 -0.184 0.000 1.464 67 Y HN 0.860 nan 8.280 nan 0.000 0.559 68 K N 0.266 120.095 120.400 -0.952 0.000 2.372 68 K HA 0.465 4.724 4.320 -0.101 0.000 0.200 68 K C -1.087 174.995 176.600 -0.863 0.000 1.022 68 K CA 0.123 55.994 56.287 -0.693 0.000 1.125 68 K CB 0.513 32.558 32.500 -0.760 0.000 0.855 68 K HN 0.215 nan 8.250 nan 0.000 0.524 69 V N 0.071 119.555 119.914 -0.717 0.000 3.078 69 V HA 0.083 4.142 4.120 -0.101 0.000 0.311 69 V C 0.840 176.792 176.094 -0.236 0.000 1.138 69 V CA -0.673 61.244 62.300 -0.639 0.000 1.007 69 V CB 2.099 33.760 31.823 -0.270 0.000 1.045 69 V HN 0.272 nan 8.190 nan 0.000 0.432 70 T N 2.571 117.084 114.554 -0.068 0.000 2.942 70 T HA 0.132 4.422 4.350 -0.101 0.000 0.265 70 T C 0.585 175.365 174.700 0.133 0.000 1.062 70 T CA 1.075 63.284 62.100 0.181 0.000 1.139 70 T CB -0.285 68.699 68.868 0.193 0.000 0.883 70 T HN 0.605 nan 8.240 nan 0.000 0.468 71 N N -0.801 117.971 118.700 0.121 0.000 2.591 71 N HA 0.595 5.274 4.740 -0.101 0.000 0.263 71 N C -0.561 175.061 175.510 0.186 0.000 1.308 71 N CA 0.001 53.129 53.050 0.130 0.000 0.837 71 N CB 1.991 40.527 38.487 0.081 0.000 1.548 71 N HN 0.427 nan 8.380 nan 0.000 0.493 72 G N -0.801 108.108 108.800 0.182 0.000 2.341 72 G HA2 0.431 4.331 3.960 -0.101 0.000 0.293 72 G HA3 0.431 4.331 3.960 -0.101 0.000 0.293 72 G C -1.585 173.250 174.900 -0.108 0.000 1.298 72 G CA -0.164 45.009 45.100 0.122 0.000 0.868 72 G HN 0.551 nan 8.290 nan 0.000 0.540 73 A N -0.026 122.456 122.820 -0.564 0.000 3.077 73 A HA 0.638 4.898 4.320 -0.101 0.000 0.255 73 A C -0.582 176.382 177.584 -1.034 0.000 1.728 73 A CA -0.029 51.618 52.037 -0.650 0.000 1.383 73 A CB -1.236 17.446 19.000 -0.529 0.000 1.097 73 A HN 0.831 nan 8.150 nan 0.000 0.634 74 F N 0.194 120.094 119.950 -0.084 0.000 2.531 74 F HA 0.205 4.672 4.527 -0.099 0.000 0.333 74 F C 0.692 176.398 175.800 -0.158 0.000 1.292 74 F CA -0.668 57.225 58.000 -0.178 0.000 1.184 74 F CB 0.393 39.189 39.000 -0.339 0.000 1.426 74 F HN 0.098 nan 8.300 nan 0.000 0.559 75 T N 1.216 115.743 114.554 -0.045 0.000 2.849 75 T HA 0.305 4.594 4.350 -0.101 0.000 0.289 75 T C 1.225 175.898 174.700 -0.045 0.000 1.010 75 T CA 1.698 63.771 62.100 -0.045 0.000 1.161 75 T CB 0.365 69.199 68.868 -0.056 0.000 0.989 75 T HN 1.009 nan 8.240 nan 0.000 0.523 76 G N 2.768 111.541 108.800 -0.045 0.000 2.195 76 G HA2 -0.183 3.717 3.960 -0.101 0.000 0.246 76 G HA3 -0.183 3.717 3.960 -0.101 0.000 0.246 76 G C 0.019 174.874 174.900 -0.074 0.000 0.984 76 G CA -0.255 44.807 45.100 -0.063 0.000 0.633 76 G HN 0.626 nan 8.290 nan 0.000 0.525 77 E N 0.200 120.365 120.200 -0.059 0.000 2.232 77 E HA 0.741 5.031 4.350 -0.101 0.000 0.265 77 E C 0.683 177.287 176.600 0.008 0.000 1.001 77 E CA -0.296 56.072 56.400 -0.054 0.000 0.870 77 E CB 1.870 31.494 29.700 -0.127 0.000 1.175 77 E HN 0.847 nan 8.360 nan 0.000 0.407 78 I N -2.581 118.009 120.570 0.033 0.000 2.934 78 I HA 0.563 4.673 4.170 -0.101 0.000 0.306 78 I C -0.194 175.980 176.117 0.094 0.000 1.110 78 I CA -0.923 60.408 61.300 0.052 0.000 1.019 78 I CB 2.246 40.259 38.000 0.022 0.000 1.227 78 I HN 0.363 nan 8.210 nan 0.000 0.434 79 S N 2.067 117.825 115.700 0.095 0.000 2.638 79 S HA 0.612 5.022 4.470 -0.101 0.000 0.298 79 S C -2.169 172.474 174.600 0.073 0.000 1.111 79 S CA -1.400 56.875 58.200 0.124 0.000 1.027 79 S CB 1.578 64.868 63.200 0.151 0.000 1.064 79 S HN 0.572 nan 8.310 nan 0.000 0.525 80 P HA -0.028 nan 4.420 nan 0.000 0.216 80 P C 1.701 178.978 177.300 -0.039 0.000 1.150 80 P CA 1.736 64.811 63.100 -0.041 0.000 0.843 80 P CB -0.420 31.177 31.700 -0.172 0.000 0.787 81 G N -0.646 108.148 108.800 -0.010 0.000 2.440 81 G HA2 -0.279 3.620 3.960 -0.101 0.000 0.218 81 G HA3 -0.279 3.620 3.960 -0.101 0.000 0.218 81 G C 1.434 176.337 174.900 0.004 0.000 1.154 81 G CA 1.065 46.163 45.100 -0.004 0.000 0.767 81 G HN 0.232 nan 8.290 nan 0.000 0.552 82 M N -0.181 119.431 119.600 0.021 0.000 2.175 82 M HA 0.108 4.528 4.480 -0.101 0.000 0.264 82 M C 2.532 178.838 176.300 0.010 0.000 1.063 82 M CA 0.969 56.280 55.300 0.019 0.000 1.119 82 M CB -0.319 32.297 32.600 0.027 0.000 1.377 82 M HN 0.175 nan 8.290 nan 0.000 0.415 83 I N 0.078 120.651 120.570 0.006 0.000 2.179 83 I HA -0.302 3.807 4.170 -0.101 0.000 0.242 83 I C 2.614 178.727 176.117 -0.006 0.000 1.088 83 I CA 1.327 62.627 61.300 0.001 0.000 1.357 83 I CB -0.451 37.548 38.000 -0.001 0.000 1.051 83 I HN 0.237 nan 8.210 nan 0.000 0.409 84 K N 0.371 120.758 120.400 -0.022 0.000 2.026 84 K HA -0.261 3.999 4.320 -0.101 0.000 0.208 84 K C 1.789 178.380 176.600 -0.015 0.000 1.048 84 K CA 2.087 58.356 56.287 -0.031 0.000 0.929 84 K CB -0.428 32.043 32.500 -0.048 0.000 0.713 84 K HN 0.275 nan 8.250 nan 0.000 0.439 85 D N 0.211 120.606 120.400 -0.008 0.000 2.182 85 D HA -0.148 4.432 4.640 -0.101 0.000 0.201 85 D C 1.297 177.601 176.300 0.007 0.000 0.986 85 D CA 0.953 54.953 54.000 -0.000 0.000 0.847 85 D CB 0.015 40.818 40.800 0.005 0.000 0.942 85 D HN 0.135 nan 8.370 nan 0.000 0.467 86 C N -0.600 118.706 119.300 0.010 0.000 2.576 86 C HA 0.482 4.881 4.460 -0.101 0.000 0.267 86 C C 1.949 176.949 174.990 0.016 0.000 1.364 86 C CA 0.472 59.501 59.018 0.019 0.000 1.723 86 C CB -1.035 26.720 27.740 0.025 0.000 1.778 86 C HN 0.657 nan 8.230 nan 0.000 0.572 87 G N 0.335 109.140 108.800 0.008 0.000 2.176 87 G HA2 -0.111 3.789 3.960 -0.101 0.000 0.253 87 G HA3 -0.111 3.789 3.960 -0.101 0.000 0.253 87 G C 0.192 175.099 174.900 0.012 0.000 0.979 87 G CA 0.223 45.327 45.100 0.007 0.000 0.641 87 G HN 0.904 nan 8.290 nan 0.000 0.530 88 A N 0.225 123.054 122.820 0.015 0.000 2.371 88 A HA 0.706 4.966 4.320 -0.101 0.000 0.257 88 A C 1.377 178.972 177.584 0.018 0.000 1.089 88 A CA 1.366 53.422 52.037 0.032 0.000 0.794 88 A CB 0.456 19.475 19.000 0.031 0.000 1.029 88 A HN 1.429 nan 8.150 nan 0.000 0.488 89 T N -2.352 112.233 114.554 0.052 0.000 3.040 89 T HA 0.320 4.610 4.350 -0.101 0.000 0.266 89 T C -0.292 174.247 174.700 -0.269 0.000 1.005 89 T CA -0.135 61.908 62.100 -0.096 0.000 0.906 89 T CB -0.251 68.547 68.868 -0.116 0.000 1.082 89 T HN 0.566 nan 8.240 nan 0.000 0.531 90 W N 0.013 121.311 121.300 -0.004 0.000 3.031 90 W HA 0.745 5.344 4.660 -0.101 0.000 0.337 90 W C -1.336 175.174 176.519 -0.015 0.000 1.187 90 W CA -1.066 56.283 57.345 0.007 0.000 1.166 90 W CB 1.976 31.467 29.460 0.052 0.000 1.437 90 W HN -0.065 nan 8.180 nan 0.000 0.551 91 V N 2.452 122.529 119.914 0.272 0.000 2.760 91 V HA 0.627 4.687 4.120 -0.101 0.000 0.309 91 V C -1.367 174.819 176.094 0.153 0.000 1.077 91 V CA -0.992 61.397 62.300 0.147 0.000 0.910 91 V CB 1.983 33.843 31.823 0.061 0.000 1.008 91 V HN 0.320 nan 8.190 nan 0.000 0.424 92 V N 7.745 127.717 119.914 0.097 0.000 2.461 92 V HA 0.479 4.538 4.120 -0.101 0.000 0.275 92 V C -0.030 176.107 176.094 0.071 0.000 1.047 92 V CA -0.154 62.197 62.300 0.086 0.000 0.955 92 V CB 1.082 32.941 31.823 0.060 0.000 0.988 92 V HN 0.676 nan 8.190 nan 0.000 0.471 93 L N 3.589 124.854 121.223 0.069 0.000 2.381 93 L HA 0.745 5.024 4.340 -0.101 0.000 0.268 93 L C 0.954 177.853 176.870 0.049 0.000 0.997 93 L CA -0.294 54.574 54.840 0.048 0.000 0.818 93 L CB 1.968 44.038 42.059 0.019 0.000 1.310 93 L HN 0.824 nan 8.230 nan 0.000 0.416 94 G N 0.222 109.049 108.800 0.045 0.000 2.148 94 G HA2 -0.264 3.635 3.960 -0.101 0.000 0.254 94 G HA3 -0.264 3.635 3.960 -0.101 0.000 0.254 94 G C 0.351 175.267 174.900 0.026 0.000 0.981 94 G CA 0.043 45.154 45.100 0.019 0.000 0.670 94 G HN 0.790 nan 8.290 nan 0.000 0.528 95 H N 1.456 120.525 119.070 -0.002 0.000 3.038 95 H HA 0.179 4.677 4.556 -0.096 0.000 0.338 95 H C 2.139 177.471 175.328 0.007 0.000 1.041 95 H CA 1.290 57.343 56.048 0.008 0.000 1.394 95 H CB 0.848 30.623 29.762 0.023 0.000 1.357 95 H HN 0.429 nan 8.280 nan 0.000 0.600 96 S N 3.211 118.688 115.700 -0.372 0.000 2.387 96 S HA -0.225 4.185 4.470 -0.101 0.000 0.230 96 S C 1.616 176.295 174.600 0.131 0.000 1.035 96 S CA 1.635 59.795 58.200 -0.066 0.000 1.014 96 S CB -0.144 63.021 63.200 -0.058 0.000 0.836 96 S HN 0.760 nan 8.310 nan 0.000 0.466 97 E N 0.953 121.341 120.200 0.314 0.000 2.110 97 E HA -0.065 4.224 4.350 -0.101 0.000 0.193 97 E C 2.495 179.277 176.600 0.303 0.000 0.988 97 E CA 1.004 57.590 56.400 0.309 0.000 0.804 97 E CB -0.038 29.876 29.700 0.357 0.000 0.745 97 E HN 0.338 nan 8.360 nan 0.000 0.458 98 R N 0.647 121.328 120.500 0.300 0.000 2.081 98 R HA -0.041 4.239 4.340 -0.101 0.000 0.235 98 R C 2.199 178.571 176.300 0.121 0.000 1.131 98 R CA 1.222 57.481 56.100 0.266 0.000 0.960 98 R CB -0.562 29.829 30.300 0.152 0.000 0.856 98 R HN 0.211 nan 8.270 nan 0.000 0.436 99 R N -0.346 120.111 120.500 -0.072 0.000 2.075 99 R HA -0.043 4.237 4.340 -0.101 0.000 0.232 99 R C 1.925 178.030 176.300 -0.325 0.000 1.126 99 R CA 1.182 57.100 56.100 -0.302 0.000 0.963 99 R CB -0.175 29.723 30.300 -0.670 0.000 0.858 99 R HN 0.426 nan 8.270 nan 0.000 0.435 100 H N -1.233 117.854 119.070 0.027 0.000 2.639 100 H HA 0.163 4.658 4.556 -0.102 0.000 0.267 100 H C 1.879 177.156 175.328 -0.084 0.000 0.958 100 H CA 0.523 56.560 56.048 -0.019 0.000 1.221 100 H CB 0.640 30.390 29.762 -0.021 0.000 1.446 100 H HN -0.018 nan 8.280 nan 0.000 0.512 101 V N -0.149 119.719 119.914 -0.077 0.000 2.795 101 V HA -0.037 4.023 4.120 -0.101 0.000 0.243 101 V C 1.048 176.801 176.094 -0.568 0.000 1.069 101 V CA 0.976 63.038 62.300 -0.397 0.000 1.089 101 V CB -0.130 31.294 31.823 -0.665 0.000 0.756 101 V HN 0.112 nan 8.190 nan 0.000 0.471 102 F N 0.645 120.611 119.950 0.026 0.000 2.653 102 F HA 0.518 4.985 4.527 -0.101 0.000 0.304 102 F C 1.766 177.569 175.800 0.005 0.000 1.092 102 F CA 0.166 58.174 58.000 0.014 0.000 1.279 102 F CB -0.166 38.841 39.000 0.012 0.000 1.044 102 F HN 0.207 nan 8.300 nan 0.000 0.564 103 G N 1.075 109.926 108.800 0.085 0.000 2.283 103 G HA2 -0.324 3.575 3.960 -0.101 0.000 0.280 103 G HA3 -0.324 3.575 3.960 -0.101 0.000 0.280 103 G C 0.100 175.030 174.900 0.050 0.000 1.029 103 G CA -0.034 45.097 45.100 0.051 0.000 0.840 103 G HN 0.440 nan 8.290 nan 0.000 0.505 104 E N 1.017 121.248 120.200 0.051 0.000 2.299 104 E HA 0.340 4.630 4.350 -0.101 0.000 0.272 104 E C 1.112 177.710 176.600 -0.003 0.000 1.043 104 E CA 0.425 56.846 56.400 0.035 0.000 0.895 104 E CB 0.623 30.349 29.700 0.043 0.000 1.011 104 E HN 0.571 nan 8.360 nan 0.000 0.432 105 S N 2.769 118.473 115.700 0.006 0.000 2.603 105 S HA 0.042 4.451 4.470 -0.101 0.000 0.268 105 S C 0.778 175.370 174.600 -0.012 0.000 1.317 105 S CA -0.789 57.410 58.200 -0.002 0.000 1.012 105 S CB 1.187 64.392 63.200 0.008 0.000 0.926 105 S HN 0.404 nan 8.310 nan 0.000 0.539 106 D N 0.982 121.375 120.400 -0.012 0.000 2.133 106 D HA -0.169 4.411 4.640 -0.101 0.000 0.192 106 D C 1.730 178.021 176.300 -0.014 0.000 1.001 106 D CA 1.947 55.940 54.000 -0.013 0.000 0.844 106 D CB -0.332 40.466 40.800 -0.003 0.000 0.944 106 D HN 0.838 nan 8.370 nan 0.000 0.447 107 E N 0.755 120.949 120.200 -0.009 0.000 2.085 107 E HA -0.115 4.175 4.350 -0.101 0.000 0.194 107 E C 2.229 178.808 176.600 -0.034 0.000 0.994 107 E CA 0.478 56.869 56.400 -0.016 0.000 0.801 107 E CB -0.434 29.261 29.700 -0.009 0.000 0.743 107 E HN 0.211 nan 8.360 nan 0.000 0.453 108 L N 0.062 121.267 121.223 -0.030 0.000 2.017 108 L HA -0.178 4.102 4.340 -0.101 0.000 0.208 108 L C 2.286 179.120 176.870 -0.060 0.000 1.073 108 L CA 1.492 56.303 54.840 -0.048 0.000 0.745 108 L CB -0.264 41.788 42.059 -0.012 0.000 0.894 108 L HN 0.288 nan 8.230 nan 0.000 0.432 109 I N -0.446 120.102 120.570 -0.037 0.000 2.226 109 I HA -0.224 3.886 4.170 -0.101 0.000 0.245 109 I C 2.595 178.682 176.117 -0.048 0.000 1.100 109 I CA 1.306 62.584 61.300 -0.036 0.000 1.374 109 I CB -0.780 37.205 38.000 -0.025 0.000 1.057 109 I HN 0.318 nan 8.210 nan 0.000 0.413 110 G N -0.018 108.754 108.800 -0.045 0.000 2.491 110 G HA2 -0.290 3.610 3.960 -0.101 0.000 0.218 110 G HA3 -0.290 3.610 3.960 -0.101 0.000 0.218 110 G C 1.562 176.423 174.900 -0.064 0.000 1.180 110 G CA 0.680 45.751 45.100 -0.049 0.000 0.774 110 G HN 0.406 nan 8.290 nan 0.000 0.562 111 Q N 0.047 119.800 119.800 -0.078 0.000 2.124 111 Q HA -0.063 4.217 4.340 -0.101 0.000 0.202 111 Q C 2.639 178.574 176.000 -0.108 0.000 0.977 111 Q CA 1.327 57.068 55.803 -0.103 0.000 0.850 111 Q CB -0.129 28.522 28.738 -0.145 0.000 0.901 111 Q HN 0.442 nan 8.270 nan 0.000 0.429 112 K N -0.014 120.315 120.400 -0.118 0.000 2.057 112 K HA -0.132 4.127 4.320 -0.101 0.000 0.207 112 K C 2.107 178.676 176.600 -0.051 0.000 1.049 112 K CA 1.344 57.577 56.287 -0.090 0.000 0.931 112 K CB -0.137 32.317 32.500 -0.078 0.000 0.714 112 K HN 0.021 nan 8.250 nan 0.000 0.440 113 V N 1.453 121.328 119.914 -0.066 0.000 2.261 113 V HA -0.287 3.773 4.120 -0.101 0.000 0.246 113 V C 2.375 178.409 176.094 -0.100 0.000 1.047 113 V CA 2.134 64.382 62.300 -0.086 0.000 1.015 113 V CB -0.728 31.032 31.823 -0.106 0.000 0.642 113 V HN 0.388 nan 8.190 nan 0.000 0.446 114 A N -0.656 122.115 122.820 -0.082 0.000 1.940 114 A HA -0.317 3.942 4.320 -0.101 0.000 0.219 114 A C 2.116 179.673 177.584 -0.045 0.000 1.176 114 A CA 2.468 54.461 52.037 -0.073 0.000 0.631 114 A CB -0.810 18.158 19.000 -0.053 0.000 0.814 114 A HN 0.771 nan 8.150 nan 0.000 0.446 115 H N -0.473 118.525 119.070 -0.120 0.000 2.403 115 H HA 0.243 4.739 4.556 -0.101 0.000 0.298 115 H C 2.108 177.374 175.328 -0.102 0.000 1.059 115 H CA 1.431 57.411 56.048 -0.114 0.000 1.363 115 H CB -0.226 29.452 29.762 -0.139 0.000 1.410 115 H HN 0.363 nan 8.280 nan 0.000 0.528 116 A N 0.651 123.352 122.820 -0.199 0.000 1.898 116 A HA -0.066 4.194 4.320 -0.101 0.000 0.216 116 A C 2.448 179.895 177.584 -0.228 0.000 1.181 116 A CA 1.406 53.307 52.037 -0.227 0.000 0.620 116 A CB -0.845 18.083 19.000 -0.120 0.000 0.819 116 A HN 0.460 nan 8.150 nan 0.000 0.442 117 L N 0.466 121.575 121.223 -0.190 0.000 2.083 117 L HA -0.168 4.111 4.340 -0.101 0.000 0.209 117 L C 2.937 179.700 176.870 -0.178 0.000 1.083 117 L CA 1.572 56.300 54.840 -0.187 0.000 0.752 117 L CB -0.486 41.464 42.059 -0.182 0.000 0.899 117 L HN 0.611 nan 8.230 nan 0.000 0.433 118 S N -1.152 114.443 115.700 -0.175 0.000 2.474 118 S HA -0.111 4.299 4.470 -0.101 0.000 0.235 118 S C 1.565 176.060 174.600 -0.175 0.000 0.997 118 S CA 0.716 58.830 58.200 -0.144 0.000 0.949 118 S CB -0.157 62.988 63.200 -0.091 0.000 0.766 118 S HN 0.379 nan 8.310 nan 0.000 0.517 119 E N 0.704 120.750 120.200 -0.257 0.000 2.474 119 E HA 0.236 4.526 4.350 -0.101 0.000 0.195 119 E C 1.264 177.756 176.600 -0.179 0.000 1.039 119 E CA 0.495 56.751 56.400 -0.241 0.000 0.881 119 E CB 0.189 29.675 29.700 -0.357 0.000 0.970 119 E HN 0.712 nan 8.360 nan 0.000 0.486 120 G N 1.239 109.935 108.800 -0.174 0.000 2.141 120 G HA2 -0.252 3.648 3.960 -0.101 0.000 0.242 120 G HA3 -0.252 3.648 3.960 -0.101 0.000 0.242 120 G C 0.009 174.788 174.900 -0.201 0.000 0.982 120 G CA 0.077 45.080 45.100 -0.163 0.000 0.662 120 G HN 0.170 nan 8.290 nan 0.000 0.527 121 L N 1.214 122.305 121.223 -0.221 0.000 2.379 121 L HA 0.752 5.032 4.340 -0.101 0.000 0.269 121 L C 1.276 177.931 176.870 -0.359 0.000 1.084 121 L CA 0.173 54.856 54.840 -0.262 0.000 0.802 121 L CB 1.122 43.069 42.059 -0.186 0.000 1.175 121 L HN 0.291 nan 8.230 nan 0.000 0.448 122 G N 1.923 110.354 108.800 -0.616 0.000 2.507 122 G HA2 0.526 4.426 3.960 -0.101 0.000 0.271 122 G HA3 0.526 4.426 3.960 -0.101 0.000 0.271 122 G C -1.277 173.488 174.900 -0.225 0.000 1.189 122 G CA -0.315 44.290 45.100 -0.826 0.000 0.859 122 G HN 0.422 nan 8.290 nan 0.000 0.542 123 V N 1.871 121.818 119.914 0.055 0.000 2.531 123 V HA 0.340 4.400 4.120 -0.101 0.000 0.301 123 V C -0.237 176.047 176.094 0.316 0.000 1.034 123 V CA -0.526 61.894 62.300 0.201 0.000 0.865 123 V CB 1.725 33.552 31.823 0.008 0.000 0.995 123 V HN 0.623 nan 8.190 nan 0.000 0.424 124 I N 4.391 125.116 120.570 0.258 0.000 2.306 124 I HA 0.597 4.706 4.170 -0.101 0.000 0.288 124 I C 0.530 176.681 176.117 0.058 0.000 1.036 124 I CA -0.128 61.221 61.300 0.082 0.000 1.221 124 I CB 1.305 39.316 38.000 0.019 0.000 1.385 124 I HN 0.685 nan 8.210 nan 0.000 0.472 125 A N 6.370 129.208 122.820 0.030 0.000 2.249 125 A HA 0.571 4.831 4.320 -0.101 0.000 0.314 125 A C -0.440 177.156 177.584 0.019 0.000 1.290 125 A CA -0.386 51.664 52.037 0.020 0.000 0.893 125 A CB 0.403 19.402 19.000 -0.001 0.000 1.165 125 A HN 0.762 nan 8.150 nan 0.000 0.530 126 C N 4.151 123.460 119.300 0.015 0.000 2.365 126 C HA 0.780 5.180 4.460 -0.101 0.000 0.351 126 C C 0.329 175.313 174.990 -0.010 0.000 1.240 126 C CA -0.532 58.481 59.018 -0.008 0.000 2.062 126 C CB 0.128 27.845 27.740 -0.039 0.000 2.387 126 C HN 0.761 nan 8.230 nan 0.000 0.537 127 I N 0.299 120.874 120.570 0.009 0.000 3.174 127 I HA 0.987 5.097 4.170 -0.101 0.000 0.313 127 I C -0.350 175.813 176.117 0.077 0.000 1.155 127 I CA -0.455 60.874 61.300 0.047 0.000 0.977 127 I CB 1.630 39.671 38.000 0.069 0.000 1.248 127 I HN 0.880 nan 8.210 nan 0.000 0.453 128 G N 2.869 111.746 108.800 0.130 0.000 2.376 128 G HA2 0.321 4.221 3.960 -0.101 0.000 0.302 128 G HA3 0.321 4.221 3.960 -0.101 0.000 0.302 128 G C -1.775 173.240 174.900 0.192 0.000 1.586 128 G CA -0.608 44.594 45.100 0.171 0.000 0.907 128 G HN 1.090 nan 8.290 nan 0.000 0.655 129 E N 1.326 121.684 120.200 0.264 0.000 2.214 129 E HA 0.493 4.782 4.350 -0.101 0.000 0.274 129 E C -0.377 176.337 176.600 0.191 0.000 0.977 129 E CA -0.483 56.032 56.400 0.193 0.000 0.827 129 E CB 1.907 31.695 29.700 0.147 0.000 1.130 129 E HN 0.486 nan 8.360 nan 0.000 0.394 130 K N 1.517 121.951 120.400 0.058 0.000 2.120 130 K HA 0.097 4.356 4.320 -0.101 0.000 0.245 130 K C 1.091 177.757 176.600 0.111 0.000 1.024 130 K CA -0.633 55.660 56.287 0.009 0.000 0.906 130 K CB 0.677 33.097 32.500 -0.132 0.000 1.051 130 K HN 0.326 nan 8.250 nan 0.000 0.491 131 L N 2.146 123.445 121.223 0.127 0.000 2.042 131 L HA -0.238 4.041 4.340 -0.101 0.000 0.210 131 L C 1.821 178.717 176.870 0.044 0.000 1.076 131 L CA 2.087 57.015 54.840 0.146 0.000 0.749 131 L CB -0.621 41.519 42.059 0.134 0.000 0.893 131 L HN 0.830 nan 8.230 nan 0.000 0.432 132 D N -1.220 119.190 120.400 0.017 0.000 2.144 132 D HA -0.233 4.346 4.640 -0.101 0.000 0.200 132 D C 1.735 178.025 176.300 -0.016 0.000 0.978 132 D CA 1.569 55.567 54.000 -0.003 0.000 0.833 132 D CB -0.518 40.278 40.800 -0.006 0.000 0.961 132 D HN 0.568 nan 8.370 nan 0.000 0.470 133 E N 0.216 120.408 120.200 -0.013 0.000 2.072 133 E HA -0.132 4.157 4.350 -0.101 0.000 0.191 133 E C 2.301 178.862 176.600 -0.065 0.000 0.985 133 E CA 0.706 57.090 56.400 -0.026 0.000 0.801 133 E CB -0.053 29.643 29.700 -0.005 0.000 0.750 133 E HN 0.206 nan 8.360 nan 0.000 0.452 134 R N 1.307 121.753 120.500 -0.089 0.000 2.073 134 R HA -0.154 4.126 4.340 -0.101 0.000 0.234 134 R C 1.880 178.072 176.300 -0.180 0.000 1.134 134 R CA 1.558 57.529 56.100 -0.214 0.000 0.952 134 R CB 0.078 30.123 30.300 -0.424 0.000 0.850 134 R HN 0.142 nan 8.270 nan 0.000 0.433 135 E N -0.508 119.623 120.200 -0.114 0.000 2.274 135 E HA -0.094 4.196 4.350 -0.101 0.000 0.194 135 E C 1.526 178.084 176.600 -0.069 0.000 0.996 135 E CA 0.758 57.106 56.400 -0.086 0.000 0.840 135 E CB 0.105 29.778 29.700 -0.046 0.000 0.772 135 E HN 0.441 nan 8.360 nan 0.000 0.491 136 A N 0.456 123.239 122.820 -0.062 0.000 2.206 136 A HA 0.194 4.454 4.320 -0.101 0.000 0.211 136 A C 1.809 179.357 177.584 -0.060 0.000 1.158 136 A CA 0.871 52.878 52.037 -0.050 0.000 0.761 136 A CB -0.320 18.658 19.000 -0.036 0.000 0.801 136 A HN 0.333 nan 8.150 nan 0.000 0.473 137 G N -0.217 108.532 108.800 -0.085 0.000 2.157 137 G HA2 -0.280 3.619 3.960 -0.101 0.000 0.248 137 G HA3 -0.280 3.619 3.960 -0.101 0.000 0.248 137 G C 0.590 175.431 174.900 -0.098 0.000 0.979 137 G CA 0.385 45.429 45.100 -0.093 0.000 0.650 137 G HN 1.314 nan 8.290 nan 0.000 0.529 138 I N -1.935 118.579 120.570 -0.093 0.000 3.862 138 I HA 0.417 4.527 4.170 -0.101 0.000 0.328 138 I C 1.588 177.630 176.117 -0.124 0.000 1.474 138 I CA 0.366 61.610 61.300 -0.094 0.000 1.215 138 I CB -0.175 37.790 38.000 -0.058 0.000 1.183 138 I HN -0.092 nan 8.210 nan 0.000 0.413 139 T N 1.205 115.666 114.554 -0.156 0.000 2.665 139 T HA -0.191 4.098 4.350 -0.101 0.000 0.268 139 T C 1.665 176.210 174.700 -0.259 0.000 1.035 139 T CA 2.275 64.274 62.100 -0.168 0.000 1.151 139 T CB -0.126 68.627 68.868 -0.191 0.000 0.862 139 T HN 0.579 nan 8.240 nan 0.000 0.438 140 E N 0.400 120.374 120.200 -0.377 0.000 2.051 140 E HA -0.144 4.146 4.350 -0.101 0.000 0.192 140 E C 2.312 178.505 176.600 -0.678 0.000 0.991 140 E CA 1.055 56.990 56.400 -0.775 0.000 0.799 140 E CB -0.093 29.180 29.700 -0.712 0.000 0.748 140 E HN 0.399 nan 8.360 nan 0.000 0.449 141 K N 0.752 120.975 120.400 -0.294 0.000 2.009 141 K HA -0.181 4.078 4.320 -0.101 0.000 0.210 141 K C 2.056 178.615 176.600 -0.069 0.000 1.049 141 K CA 1.554 57.776 56.287 -0.107 0.000 0.929 141 K CB -0.091 32.383 32.500 -0.044 0.000 0.714 141 K HN -0.047 nan 8.250 nan 0.000 0.440 142 V N 0.519 120.386 119.914 -0.079 0.000 2.295 142 V HA -0.215 3.844 4.120 -0.101 0.000 0.246 142 V C 2.309 178.391 176.094 -0.021 0.000 1.049 142 V CA 1.643 63.929 62.300 -0.023 0.000 1.024 142 V CB -0.209 31.615 31.823 0.001 0.000 0.648 142 V HN 0.228 nan 8.190 nan 0.000 0.447 143 V N -0.839 119.033 119.914 -0.070 0.000 2.515 143 V HA -0.162 3.898 4.120 -0.101 0.000 0.250 143 V C 2.218 178.319 176.094 0.010 0.000 1.058 143 V CA 1.764 64.046 62.300 -0.030 0.000 1.064 143 V CB -0.513 31.274 31.823 -0.061 0.000 0.675 143 V HN 0.430 nan 8.190 nan 0.000 0.461 144 F N 0.244 120.072 119.950 -0.204 0.000 2.206 144 F HA -0.006 4.490 4.527 -0.051 0.000 0.298 144 F C 2.454 178.027 175.800 -0.378 0.000 1.090 144 F CA 1.342 59.092 58.000 -0.417 0.000 1.323 144 F CB -0.972 37.925 39.000 -0.172 0.000 1.028 144 F HN 0.247 nan 8.300 nan 0.000 0.492 145 E N 0.663 120.883 120.200 0.034 0.000 2.106 145 E HA -0.181 4.108 4.350 -0.101 0.000 0.192 145 E C 2.012 178.590 176.600 -0.037 0.000 0.984 145 E CA 1.361 57.772 56.400 0.019 0.000 0.806 145 E CB -0.311 29.416 29.700 0.044 0.000 0.750 145 E HN 0.460 nan 8.360 nan 0.000 0.458 146 Q N -0.777 118.994 119.800 -0.048 0.000 2.083 146 Q HA -0.062 4.217 4.340 -0.101 0.000 0.198 146 Q C 2.127 178.066 176.000 -0.101 0.000 0.969 146 Q CA 1.839 57.613 55.803 -0.047 0.000 0.838 146 Q CB -0.071 28.658 28.738 -0.014 0.000 0.900 146 Q HN 0.263 nan 8.270 nan 0.000 0.436 147 T N 1.277 115.703 114.554 -0.213 0.000 2.821 147 T HA -0.163 4.127 4.350 -0.101 0.000 0.267 147 T C 1.682 176.143 174.700 -0.399 0.000 1.046 147 T CA 1.328 63.225 62.100 -0.339 0.000 1.139 147 T CB -0.110 68.408 68.868 -0.583 0.000 0.871 147 T HN 0.256 nan 8.240 nan 0.000 0.454 148 K N 1.059 121.183 120.400 -0.460 0.000 2.032 148 K HA -0.113 4.147 4.320 -0.101 0.000 0.209 148 K C 2.161 178.809 176.600 0.080 0.000 1.048 148 K CA 1.363 57.618 56.287 -0.054 0.000 0.927 148 K CB -0.343 32.250 32.500 0.155 0.000 0.712 148 K HN 0.178 nan 8.250 nan 0.000 0.441 149 V N 1.690 121.616 119.914 0.019 0.000 2.407 149 V HA -0.246 3.814 4.120 -0.101 0.000 0.248 149 V C 2.350 178.453 176.094 0.016 0.000 1.055 149 V CA 1.695 64.011 62.300 0.027 0.000 1.049 149 V CB -0.412 31.415 31.823 0.008 0.000 0.662 149 V HN 0.315 nan 8.190 nan 0.000 0.455 150 I N 0.754 121.323 120.570 -0.002 0.000 2.142 150 I HA -0.259 3.851 4.170 -0.101 0.000 0.240 150 I C 2.740 178.855 176.117 -0.003 0.000 1.078 150 I CA 1.696 62.983 61.300 -0.021 0.000 1.343 150 I CB -0.671 37.318 38.000 -0.019 0.000 1.046 150 I HN 0.281 nan 8.210 nan 0.000 0.405 151 A N 0.356 123.276 122.820 0.166 0.000 1.940 151 A HA -0.266 3.993 4.320 -0.101 0.000 0.219 151 A C 1.927 179.648 177.584 0.229 0.000 1.176 151 A CA 2.129 54.399 52.037 0.388 0.000 0.631 151 A CB -0.702 18.764 19.000 0.776 0.000 0.814 151 A HN 0.389 nan 8.150 nan 0.000 0.446 152 D N 0.150 120.654 120.400 0.174 0.000 2.228 152 D HA -0.113 4.467 4.640 -0.101 0.000 0.203 152 D C 0.895 177.218 176.300 0.038 0.000 0.988 152 D CA 1.028 55.094 54.000 0.109 0.000 0.864 152 D CB -0.240 40.611 40.800 0.085 0.000 0.928 152 D HN 0.494 nan 8.370 nan 0.000 0.469 153 N N -0.114 118.579 118.700 -0.011 0.000 2.214 153 N HA 0.053 4.732 4.740 -0.101 0.000 0.214 153 N C -0.641 174.782 175.510 -0.144 0.000 1.132 153 N CA 0.034 53.044 53.050 -0.065 0.000 0.856 153 N CB 2.105 40.552 38.487 -0.066 0.000 1.020 153 N HN -0.048 nan 8.380 nan 0.000 0.509 154 V N 1.147 120.944 119.914 -0.194 0.000 2.448 154 V HA 0.252 4.312 4.120 -0.101 0.000 0.295 154 V C 0.652 176.615 176.094 -0.218 0.000 1.025 154 V CA -0.401 61.667 62.300 -0.386 0.000 0.859 154 V CB 2.419 33.651 31.823 -0.986 0.000 0.988 154 V HN -0.152 nan 8.190 nan 0.000 0.431 155 K N 1.782 122.077 120.400 -0.174 0.000 2.335 155 K HA 0.212 4.472 4.320 -0.101 0.000 0.195 155 K C 0.177 176.761 176.600 -0.028 0.000 1.058 155 K CA 0.394 56.647 56.287 -0.056 0.000 0.988 155 K CB 0.264 32.739 32.500 -0.042 0.000 0.880 155 K HN 0.705 nan 8.250 nan 0.000 0.513 156 D N -1.190 119.144 120.400 -0.110 0.000 2.421 156 D HA 0.128 4.707 4.640 -0.101 0.000 0.254 156 D C -0.335 175.920 176.300 -0.075 0.000 1.238 156 D CA -0.464 53.518 54.000 -0.031 0.000 0.919 156 D CB 0.156 40.934 40.800 -0.035 0.000 1.152 156 D HN -0.075 nan 8.370 nan 0.000 0.552 157 W N 2.203 123.504 121.300 0.002 0.000 2.699 157 W HA -0.056 4.543 4.660 -0.100 0.000 0.249 157 W C 2.447 178.974 176.519 0.013 0.000 1.280 157 W CA 0.805 58.157 57.345 0.012 0.000 1.345 157 W CB -0.044 29.429 29.460 0.021 0.000 1.128 157 W HN 0.512 nan 8.180 nan 0.000 0.642 158 S N 0.150 115.957 115.700 0.178 0.000 2.469 158 S HA -0.156 4.254 4.470 -0.101 0.000 0.238 158 S C 1.447 176.092 174.600 0.074 0.000 0.998 158 S CA 1.029 59.301 58.200 0.120 0.000 0.957 158 S CB -0.250 62.996 63.200 0.078 0.000 0.764 158 S HN 0.336 nan 8.310 nan 0.000 0.514 159 K N 0.566 120.967 120.400 0.003 0.000 2.373 159 K HA 0.348 4.608 4.320 -0.101 0.000 0.202 159 K C -0.751 175.824 176.600 -0.042 0.000 1.025 159 K CA -0.097 56.132 56.287 -0.096 0.000 1.115 159 K CB 1.069 33.444 32.500 -0.209 0.000 0.858 159 K HN 0.235 nan 8.250 nan 0.000 0.525 160 V N 1.389 121.338 119.914 0.059 0.000 2.630 160 V HA 0.361 4.420 4.120 -0.101 0.000 0.305 160 V C -0.252 175.944 176.094 0.170 0.000 1.046 160 V CA -0.865 61.487 62.300 0.088 0.000 0.934 160 V CB 2.170 33.930 31.823 -0.106 0.000 1.003 160 V HN -0.227 nan 8.190 nan 0.000 0.451 161 V N 4.916 124.885 119.914 0.092 0.000 2.577 161 V HA 0.443 4.503 4.120 -0.101 0.000 0.303 161 V C -0.419 175.649 176.094 -0.043 0.000 1.042 161 V CA -0.510 61.730 62.300 -0.099 0.000 0.872 161 V CB 1.900 33.369 31.823 -0.590 0.000 0.998 161 V HN 0.622 nan 8.190 nan 0.000 0.423 162 L N 4.089 125.319 121.223 0.012 0.000 2.292 162 L HA 0.760 5.039 4.340 -0.101 0.000 0.284 162 L C 0.415 177.272 176.870 -0.021 0.000 1.065 162 L CA -0.273 54.587 54.840 0.033 0.000 0.806 162 L CB 1.513 43.618 42.059 0.077 0.000 1.175 162 L HN 0.774 nan 8.230 nan 0.000 0.431 163 A N 3.790 126.609 122.820 -0.002 0.000 2.304 163 A HA 0.397 4.656 4.320 -0.101 0.000 0.314 163 A C -1.256 176.354 177.584 0.043 0.000 1.187 163 A CA -0.414 51.630 52.037 0.011 0.000 0.810 163 A CB 0.620 19.622 19.000 0.004 0.000 1.183 163 A HN 0.574 nan 8.150 nan 0.000 0.487 164 Y N 2.348 122.607 120.300 -0.068 0.000 2.383 164 Y HA 0.426 4.935 4.550 -0.068 0.000 0.344 164 Y C -0.105 175.770 175.900 -0.041 0.000 0.986 164 Y CA -0.526 57.553 58.100 -0.035 0.000 1.175 164 Y CB 0.712 39.154 38.460 -0.029 0.000 1.152 164 Y HN 0.685 nan 8.280 nan 0.000 0.511 165 E N 8.744 128.557 120.200 -0.645 0.000 2.113 165 E HA 0.238 4.528 4.350 -0.101 0.000 0.273 165 E C -2.567 173.477 176.600 -0.925 0.000 0.924 165 E CA -2.349 53.624 56.400 -0.711 0.000 0.764 165 E CB 1.007 30.450 29.700 -0.429 0.000 1.104 165 E HN 0.453 nan 8.360 nan 0.000 0.406 166 P HA 0.010 nan 4.420 nan 0.000 0.244 166 P C 0.824 177.731 177.300 -0.656 0.000 1.769 166 P CA -0.023 62.656 63.100 -0.702 0.000 1.102 166 P CB 0.312 31.624 31.700 -0.645 0.000 1.937 167 V N 2.199 121.925 119.914 -0.312 0.000 2.469 167 V HA -0.197 3.862 4.120 -0.101 0.000 0.251 167 V C 2.278 178.281 176.094 -0.152 0.000 1.064 167 V CA 1.778 63.954 62.300 -0.208 0.000 1.066 167 V CB -1.405 30.343 31.823 -0.125 0.000 0.667 167 V HN 0.563 nan 8.190 nan 0.000 0.461 168 W N 0.906 122.164 121.300 -0.070 0.000 2.424 168 W HA -0.020 4.610 4.660 -0.050 0.000 0.264 168 W C 1.693 178.202 176.519 -0.017 0.000 1.229 168 W CA 0.996 58.319 57.345 -0.037 0.000 1.208 168 W CB -0.735 28.724 29.460 -0.001 0.000 1.127 168 W HN 0.334 nan 8.180 nan 0.000 0.588 169 A N 0.536 122.978 122.820 -0.630 0.000 2.343 169 A HA 0.291 4.551 4.320 -0.101 0.000 0.223 169 A C 0.701 178.112 177.584 -0.288 0.000 1.214 169 A CA -0.289 51.410 52.037 -0.564 0.000 0.900 169 A CB -0.406 18.010 19.000 -0.973 0.000 0.942 169 A HN 0.158 nan 8.150 nan 0.000 0.507 170 I N 0.885 121.316 120.570 -0.233 0.000 2.294 170 I HA 0.363 4.472 4.170 -0.101 0.000 0.295 170 I C 1.424 177.492 176.117 -0.082 0.000 1.098 170 I CA 0.807 62.020 61.300 -0.144 0.000 1.277 170 I CB 0.463 38.382 38.000 -0.135 0.000 1.434 170 I HN 0.391 nan 8.210 nan 0.000 0.498 171 G N 3.842 112.605 108.800 -0.061 0.000 2.168 171 G HA2 -0.356 3.544 3.960 -0.101 0.000 0.263 171 G HA3 -0.356 3.544 3.960 -0.101 0.000 0.263 171 G C 0.884 175.771 174.900 -0.020 0.000 0.977 171 G CA 0.832 45.911 45.100 -0.034 0.000 0.659 171 G HN 0.646 nan 8.290 nan 0.000 0.533 172 T N -3.150 111.393 114.554 -0.017 0.000 3.051 172 T HA 0.436 4.726 4.350 -0.101 0.000 0.255 172 T C 2.363 177.079 174.700 0.026 0.000 1.085 172 T CA 1.606 63.713 62.100 0.011 0.000 1.109 172 T CB 0.434 69.325 68.868 0.038 0.000 0.921 172 T HN 2.128 nan 8.240 nan 0.000 0.488 173 G N 1.268 110.079 108.800 0.018 0.000 2.176 173 G HA2 -0.163 3.737 3.960 -0.101 0.000 0.232 173 G HA3 -0.163 3.737 3.960 -0.101 0.000 0.232 173 G C -0.100 174.833 174.900 0.055 0.000 0.986 173 G CA -0.142 44.976 45.100 0.029 0.000 0.643 173 G HN 0.576 nan 8.290 nan 0.000 0.522 174 K N 1.107 121.552 120.400 0.076 0.000 2.156 174 K HA 0.783 5.043 4.320 -0.101 0.000 0.250 174 K C 0.306 176.940 176.600 0.057 0.000 0.955 174 K CA 0.095 56.467 56.287 0.143 0.000 0.855 174 K CB 1.673 34.367 32.500 0.324 0.000 1.101 174 K HN 0.473 nan 8.250 nan 0.000 0.434 175 T N -2.332 112.281 114.554 0.099 0.000 2.916 175 T HA 0.744 5.033 4.350 -0.101 0.000 0.292 175 T C -0.451 174.300 174.700 0.084 0.000 1.055 175 T CA -1.077 61.022 62.100 -0.001 0.000 1.009 175 T CB 1.920 70.804 68.868 0.027 0.000 1.118 175 T HN 0.461 nan 8.240 nan 0.000 0.497 176 A N 2.214 125.011 122.820 -0.039 0.000 2.274 176 A HA 0.686 4.946 4.320 -0.101 0.000 0.309 176 A C 0.816 178.501 177.584 0.169 0.000 1.226 176 A CA -0.696 51.459 52.037 0.197 0.000 0.853 176 A CB -0.050 19.030 19.000 0.135 0.000 1.146 176 A HN 1.140 nan 8.150 nan 0.000 0.518 177 T N 0.787 115.453 114.554 0.187 0.000 2.828 177 T HA 0.390 4.680 4.350 -0.101 0.000 0.290 177 T C -1.824 172.902 174.700 0.044 0.000 1.019 177 T CA -1.300 60.859 62.100 0.098 0.000 1.031 177 T CB 0.614 69.537 68.868 0.090 0.000 1.001 177 T HN 0.295 nan 8.240 nan 0.000 0.531 178 P HA -0.128 nan 4.420 nan 0.000 0.216 178 P C 1.710 178.981 177.300 -0.048 0.000 1.150 178 P CA 0.955 64.012 63.100 -0.071 0.000 0.843 178 P CB 0.048 31.725 31.700 -0.039 0.000 0.787 179 Q N -0.420 119.381 119.800 0.002 0.000 2.050 179 Q HA -0.158 4.122 4.340 -0.101 0.000 0.202 179 Q C 2.258 178.282 176.000 0.039 0.000 0.980 179 Q CA 1.640 57.452 55.803 0.014 0.000 0.840 179 Q CB -1.006 27.747 28.738 0.025 0.000 0.898 179 Q HN 0.428 nan 8.270 nan 0.000 0.424 180 Q N -0.484 119.370 119.800 0.090 0.000 2.119 180 Q HA -0.047 4.233 4.340 -0.101 0.000 0.201 180 Q C 1.976 178.096 176.000 0.200 0.000 0.972 180 Q CA 1.248 57.147 55.803 0.159 0.000 0.847 180 Q CB -0.174 28.730 28.738 0.276 0.000 0.903 180 Q HN 0.393 nan 8.270 nan 0.000 0.433 181 A N 0.883 123.796 122.820 0.155 0.000 1.877 181 A HA -0.298 3.961 4.320 -0.101 0.000 0.216 181 A C 2.058 179.675 177.584 0.054 0.000 1.186 181 A CA 1.821 53.940 52.037 0.137 0.000 0.620 181 A CB -0.652 18.134 19.000 -0.358 0.000 0.822 181 A HN 0.306 nan 8.150 nan 0.000 0.443 182 Q N 0.198 119.968 119.800 -0.049 0.000 2.096 182 Q HA -0.208 4.072 4.340 -0.101 0.000 0.204 182 Q C 1.761 177.786 176.000 0.043 0.000 0.982 182 Q CA 2.476 58.257 55.803 -0.036 0.000 0.850 182 Q CB -0.500 28.213 28.738 -0.041 0.000 0.901 182 Q HN 0.743 nan 8.270 nan 0.000 0.422 183 E N -0.999 119.226 120.200 0.041 0.000 2.085 183 E HA -0.149 4.140 4.350 -0.101 0.000 0.194 183 E C 1.950 178.566 176.600 0.026 0.000 0.994 183 E CA 1.506 57.926 56.400 0.034 0.000 0.801 183 E CB 0.004 29.717 29.700 0.021 0.000 0.743 183 E HN 0.232 nan 8.360 nan 0.000 0.453 184 V N 0.762 120.679 119.914 0.004 0.000 2.307 184 V HA -0.247 3.812 4.120 -0.101 0.000 0.245 184 V C 2.088 178.145 176.094 -0.061 0.000 1.045 184 V CA 1.745 63.965 62.300 -0.134 0.000 1.024 184 V CB -0.630 30.899 31.823 -0.489 0.000 0.651 184 V HN 0.387 nan 8.190 nan 0.000 0.449 185 H N -0.017 118.996 119.070 -0.095 0.000 2.319 185 H HA -0.239 4.249 4.556 -0.113 0.000 0.299 185 H C 2.479 177.816 175.328 0.014 0.000 1.092 185 H CA 2.115 58.155 56.048 -0.014 0.000 1.302 185 H CB 0.137 29.917 29.762 0.030 0.000 1.373 185 H HN 0.578 nan 8.280 nan 0.000 0.497 186 E N 1.411 121.699 120.200 0.147 0.000 2.110 186 E HA -0.169 4.121 4.350 -0.101 0.000 0.193 186 E C 2.030 178.687 176.600 0.095 0.000 0.988 186 E CA 1.123 57.580 56.400 0.094 0.000 0.804 186 E CB 0.111 29.852 29.700 0.068 0.000 0.745 186 E HN 0.333 nan 8.360 nan 0.000 0.458 187 K N 0.109 120.578 120.400 0.115 0.000 2.097 187 K HA -0.077 4.182 4.320 -0.101 0.000 0.205 187 K C 2.237 179.004 176.600 0.278 0.000 1.050 187 K CA 1.136 57.548 56.287 0.209 0.000 0.938 187 K CB -0.050 32.577 32.500 0.213 0.000 0.718 187 K HN 0.189 nan 8.250 nan 0.000 0.442 188 L N 0.317 121.656 121.223 0.192 0.000 2.046 188 L HA -0.177 4.103 4.340 -0.101 0.000 0.208 188 L C 2.646 179.573 176.870 0.095 0.000 1.077 188 L CA 1.197 56.128 54.840 0.152 0.000 0.747 188 L CB -0.314 41.756 42.059 0.018 0.000 0.896 188 L HN 0.156 nan 8.230 nan 0.000 0.432 189 R N 0.123 120.658 120.500 0.057 0.000 2.081 189 R HA -0.140 4.140 4.340 -0.101 0.000 0.235 189 R C 2.254 178.553 176.300 -0.002 0.000 1.131 189 R CA 1.419 57.528 56.100 0.016 0.000 0.960 189 R CB -0.486 29.826 30.300 0.020 0.000 0.856 189 R HN 0.400 nan 8.270 nan 0.000 0.436 190 G N -0.633 108.181 108.800 0.023 0.000 2.448 190 G HA2 -0.295 3.605 3.960 -0.101 0.000 0.219 190 G HA3 -0.295 3.605 3.960 -0.101 0.000 0.219 190 G C 1.105 175.953 174.900 -0.087 0.000 1.127 190 G CA 0.509 45.600 45.100 -0.015 0.000 0.766 190 G HN 0.556 nan 8.290 nan 0.000 0.552 191 W N 0.861 121.977 121.300 -0.307 0.000 2.443 191 W HA 0.143 4.736 4.660 -0.110 0.000 0.296 191 W C 2.231 178.554 176.519 -0.326 0.000 1.202 191 W CA 0.600 57.653 57.345 -0.487 0.000 1.312 191 W CB -0.073 28.899 29.460 -0.813 0.000 1.120 191 W HN 0.087 nan 8.180 nan 0.000 0.536 192 L N 0.907 122.156 121.223 0.044 0.000 2.127 192 L HA -0.238 4.042 4.340 -0.101 0.000 0.211 192 L C 2.485 179.169 176.870 -0.310 0.000 1.089 192 L CA 1.745 56.493 54.840 -0.152 0.000 0.757 192 L CB -0.860 41.078 42.059 -0.202 0.000 0.899 192 L HN 0.011 nan 8.230 nan 0.000 0.434 193 K N 0.265 120.515 120.400 -0.251 0.000 2.031 193 K HA -0.137 4.123 4.320 -0.101 0.000 0.205 193 K C 2.273 178.702 176.600 -0.284 0.000 1.049 193 K CA 1.537 57.688 56.287 -0.227 0.000 0.939 193 K CB 0.022 32.432 32.500 -0.151 0.000 0.717 193 K HN 0.287 nan 8.250 nan 0.000 0.438 194 S N -0.364 115.119 115.700 -0.361 0.000 2.527 194 S HA 0.066 4.476 4.470 -0.101 0.000 0.222 194 S C 1.285 175.570 174.600 -0.524 0.000 0.985 194 S CA 0.407 58.379 58.200 -0.380 0.000 0.921 194 S CB 0.027 63.019 63.200 -0.346 0.000 0.772 194 S HN 0.313 nan 8.310 nan 0.000 0.529 195 N N -0.126 118.111 118.700 -0.771 0.000 2.360 195 N HA 0.250 4.930 4.740 -0.101 0.000 0.211 195 N C 0.798 175.951 175.510 -0.595 0.000 1.147 195 N CA 0.577 53.080 53.050 -0.912 0.000 0.866 195 N CB 1.151 38.425 38.487 -2.021 0.000 1.206 195 N HN 0.261 nan 8.380 nan 0.000 0.478 196 V N 0.053 119.672 119.914 -0.492 0.000 3.430 196 V HA 0.267 4.326 4.120 -0.101 0.000 0.211 196 V C 0.464 176.426 176.094 -0.220 0.000 1.173 196 V CA 0.472 62.606 62.300 -0.276 0.000 1.310 196 V CB 0.636 32.292 31.823 -0.279 0.000 1.361 196 V HN 0.309 nan 8.190 nan 0.000 0.512 197 S N -1.087 114.468 115.700 -0.242 0.000 2.636 197 S HA 0.303 4.712 4.470 -0.101 0.000 0.266 197 S C -0.540 173.954 174.600 -0.176 0.000 1.147 197 S CA -0.129 57.965 58.200 -0.176 0.000 0.815 197 S CB 1.335 64.459 63.200 -0.126 0.000 1.119 197 S HN 0.237 nan 8.310 nan 0.000 0.470 198 D N 1.210 121.533 120.400 -0.128 0.000 2.162 198 D HA 0.235 4.814 4.640 -0.101 0.000 0.203 198 D C 2.183 178.425 176.300 -0.096 0.000 0.967 198 D CA 1.474 55.410 54.000 -0.108 0.000 0.840 198 D CB -0.401 40.351 40.800 -0.080 0.000 0.972 198 D HN 0.690 nan 8.370 nan 0.000 0.482 199 A N 0.469 123.239 122.820 -0.084 0.000 1.902 199 A HA -0.142 4.118 4.320 -0.101 0.000 0.217 199 A C 2.322 179.855 177.584 -0.084 0.000 1.181 199 A CA 1.117 53.117 52.037 -0.062 0.000 0.623 199 A CB -0.798 18.178 19.000 -0.040 0.000 0.818 199 A HN 0.160 nan 8.150 nan 0.000 0.443 200 V N -0.419 119.405 119.914 -0.150 0.000 2.453 200 V HA -0.162 3.898 4.120 -0.101 0.000 0.247 200 V C 3.024 178.963 176.094 -0.259 0.000 1.048 200 V CA 1.675 63.824 62.300 -0.252 0.000 1.049 200 V CB -0.939 30.588 31.823 -0.494 0.000 0.672 200 V HN 0.614 nan 8.190 nan 0.000 0.457 201 A N -0.766 121.921 122.820 -0.222 0.000 1.902 201 A HA -0.303 3.957 4.320 -0.101 0.000 0.217 201 A C 2.127 179.656 177.584 -0.091 0.000 1.181 201 A CA 2.186 54.126 52.037 -0.162 0.000 0.623 201 A CB -0.484 18.436 19.000 -0.134 0.000 0.818 201 A HN 0.525 nan 8.150 nan 0.000 0.443 202 Q N 0.117 119.874 119.800 -0.072 0.000 2.172 202 Q HA -0.083 4.196 4.340 -0.101 0.000 0.200 202 Q C 2.129 178.123 176.000 -0.010 0.000 0.964 202 Q CA 1.962 57.745 55.803 -0.032 0.000 0.855 202 Q CB -0.145 28.576 28.738 -0.027 0.000 0.918 202 Q HN 0.774 nan 8.270 nan 0.000 0.444 203 S N -2.595 113.097 115.700 -0.013 0.000 2.511 203 S HA 0.169 4.579 4.470 -0.101 0.000 0.214 203 S C 0.518 175.145 174.600 0.044 0.000 0.997 203 S CA -0.289 57.925 58.200 0.023 0.000 0.908 203 S CB 0.270 63.489 63.200 0.032 0.000 0.803 203 S HN 0.065 nan 8.310 nan 0.000 0.504 204 T N 3.744 118.308 114.554 0.017 0.000 2.761 204 T HA 0.401 4.691 4.350 -0.101 0.000 0.296 204 T C -0.160 174.564 174.700 0.041 0.000 0.934 204 T CA -0.316 61.816 62.100 0.053 0.000 1.091 204 T CB 0.554 69.424 68.868 0.003 0.000 0.896 204 T HN 0.183 nan 8.240 nan 0.000 0.515 205 R N 2.801 123.325 120.500 0.039 0.000 2.401 205 R HA 0.313 4.592 4.340 -0.101 0.000 0.299 205 R C -0.164 176.125 176.300 -0.017 0.000 1.064 205 R CA 0.110 56.208 56.100 -0.002 0.000 1.000 205 R CB -0.093 30.162 30.300 -0.075 0.000 0.973 205 R HN 0.592 nan 8.270 nan 0.000 0.438 206 I N 5.859 126.441 120.570 0.020 0.000 2.354 206 I HA 0.317 4.426 4.170 -0.101 0.000 0.286 206 I C 0.193 176.376 176.117 0.110 0.000 1.007 206 I CA -0.681 60.620 61.300 0.002 0.000 1.167 206 I CB 0.710 38.681 38.000 -0.048 0.000 1.320 206 I HN 0.536 nan 8.210 nan 0.000 0.458 207 I N 2.921 123.533 120.570 0.070 0.000 2.607 207 I HA 0.485 4.594 4.170 -0.101 0.000 0.305 207 I C -1.129 175.193 176.117 0.341 0.000 0.995 207 I CA -0.851 60.534 61.300 0.141 0.000 1.148 207 I CB 1.700 39.704 38.000 0.007 0.000 1.323 207 I HN 0.407 nan 8.210 nan 0.000 0.461 208 Y N 3.310 123.727 120.300 0.195 0.000 2.327 208 Y HA 0.590 5.075 4.550 -0.109 0.000 0.336 208 Y C 0.803 176.867 175.900 0.274 0.000 1.035 208 Y CA -0.677 57.621 58.100 0.329 0.000 1.165 208 Y CB 1.756 40.355 38.460 0.231 0.000 1.181 208 Y HN 0.754 nan 8.280 nan 0.000 0.494 209 G N 3.812 112.378 108.800 -0.389 0.000 3.502 209 G HA2 0.292 4.191 3.960 -0.101 0.000 0.267 209 G HA3 0.292 4.191 3.960 -0.101 0.000 0.267 209 G C 0.472 175.032 174.900 -0.567 0.000 1.090 209 G CA 0.160 45.058 45.100 -0.337 0.000 0.795 209 G HN 0.979 nan 8.290 nan 0.000 0.535 210 G N 0.175 108.248 108.800 -1.212 0.000 2.535 210 G HA2 0.376 4.275 3.960 -0.101 0.000 0.282 210 G HA3 0.376 4.275 3.960 -0.101 0.000 0.282 210 G C 0.340 175.097 174.900 -0.238 0.000 1.350 210 G CA 0.123 44.779 45.100 -0.741 0.000 1.039 210 G HN 0.388 nan 8.290 nan 0.000 0.509 211 S N -1.387 114.277 115.700 -0.061 0.000 2.515 211 S HA 0.260 4.670 4.470 -0.101 0.000 0.285 211 S C -0.301 174.359 174.600 0.100 0.000 1.265 211 S CA -0.338 57.869 58.200 0.011 0.000 1.079 211 S CB 0.427 63.622 63.200 -0.009 0.000 0.877 211 S HN 1.163 nan 8.310 nan 0.000 0.493 212 V N 5.800 125.734 119.914 0.033 0.000 2.623 212 V HA 0.760 4.820 4.120 -0.101 0.000 0.304 212 V C -0.073 175.968 176.094 -0.088 0.000 1.054 212 V CA 0.145 62.416 62.300 -0.048 0.000 0.882 212 V CB 2.049 33.734 31.823 -0.230 0.000 1.002 212 V HN 1.204 nan 8.190 nan 0.000 0.424 213 T N 2.705 117.207 114.554 -0.087 0.000 2.905 213 T HA 0.572 4.861 4.350 -0.101 0.000 0.283 213 T C 1.231 175.883 174.700 -0.080 0.000 1.031 213 T CA -0.031 62.034 62.100 -0.059 0.000 1.002 213 T CB 1.498 70.349 68.868 -0.028 0.000 1.200 213 T HN 0.948 nan 8.240 nan 0.000 0.560 214 G N -0.285 108.486 108.800 -0.049 0.000 2.432 214 G HA2 0.056 3.956 3.960 -0.101 0.000 0.219 214 G HA3 0.056 3.956 3.960 -0.101 0.000 0.219 214 G C 1.536 176.414 174.900 -0.036 0.000 1.135 214 G CA 0.803 45.876 45.100 -0.044 0.000 0.767 214 G HN 1.042 nan 8.290 nan 0.000 0.550 215 A N 0.535 123.339 122.820 -0.027 0.000 1.898 215 A HA 0.084 4.343 4.320 -0.101 0.000 0.214 215 A C 2.565 180.141 177.584 -0.013 0.000 1.183 215 A CA 2.328 54.356 52.037 -0.016 0.000 0.622 215 A CB -0.656 18.338 19.000 -0.009 0.000 0.824 215 A HN 0.495 nan 8.150 nan 0.000 0.444 216 T N -2.878 111.666 114.554 -0.018 0.000 3.065 216 T HA -0.078 4.212 4.350 -0.101 0.000 0.252 216 T C 1.833 176.532 174.700 -0.001 0.000 1.099 216 T CA 0.989 63.087 62.100 -0.003 0.000 1.063 216 T CB -1.312 67.563 68.868 0.012 0.000 0.948 216 T HN 0.767 nan 8.240 nan 0.000 0.506 217 C N 1.063 120.329 119.300 -0.058 0.000 2.410 217 C HA 0.147 4.547 4.460 -0.101 0.000 0.281 217 C C 2.488 177.554 174.990 0.127 0.000 1.318 217 C CA 0.397 59.359 59.018 -0.093 0.000 1.776 217 C CB -1.351 26.222 27.740 -0.279 0.000 1.942 217 C HN 0.461 nan 8.230 nan 0.000 0.508 218 K N 1.050 121.491 120.400 0.068 0.000 2.007 218 K HA -0.103 4.157 4.320 -0.101 0.000 0.206 218 K C 2.409 179.055 176.600 0.076 0.000 1.047 218 K CA 1.728 58.057 56.287 0.070 0.000 0.937 218 K CB -0.322 32.192 32.500 0.023 0.000 0.718 218 K HN 0.678 nan 8.250 nan 0.000 0.438 219 E N 0.545 120.778 120.200 0.055 0.000 2.077 219 E HA -0.194 4.096 4.350 -0.101 0.000 0.193 219 E C 1.943 178.572 176.600 0.048 0.000 0.989 219 E CA 0.935 57.357 56.400 0.037 0.000 0.800 219 E CB 0.024 29.737 29.700 0.021 0.000 0.746 219 E HN 0.193 nan 8.360 nan 0.000 0.452 220 L N 0.406 121.685 121.223 0.093 0.000 2.012 220 L HA -0.204 4.075 4.340 -0.101 0.000 0.210 220 L C 2.605 179.555 176.870 0.133 0.000 1.073 220 L CA 1.348 56.251 54.840 0.105 0.000 0.748 220 L CB -0.417 41.805 42.059 0.271 0.000 0.891 220 L HN 0.205 nan 8.230 nan 0.000 0.431 221 A N -0.615 122.385 122.820 0.300 0.000 2.125 221 A HA -0.172 4.087 4.320 -0.101 0.000 0.219 221 A C 2.399 180.033 177.584 0.083 0.000 1.156 221 A CA 1.627 53.811 52.037 0.244 0.000 0.671 221 A CB -0.548 18.659 19.000 0.345 0.000 0.794 221 A HN 0.539 nan 8.150 nan 0.000 0.459 222 S N -0.835 114.892 115.700 0.044 0.000 2.527 222 S HA 0.025 4.435 4.470 -0.101 0.000 0.222 222 S C 0.642 175.240 174.600 -0.003 0.000 0.985 222 S CA -0.168 58.036 58.200 0.006 0.000 0.921 222 S CB -0.178 63.024 63.200 0.002 0.000 0.772 222 S HN 0.474 nan 8.310 nan 0.000 0.529 223 Q N 2.166 121.956 119.800 -0.016 0.000 2.313 223 Q HA 0.256 4.535 4.340 -0.101 0.000 0.266 223 Q C -1.743 174.244 176.000 -0.020 0.000 0.989 223 Q CA -2.021 53.759 55.803 -0.038 0.000 0.890 223 Q CB 0.599 29.278 28.738 -0.097 0.000 1.200 223 Q HN 0.189 nan 8.270 nan 0.000 0.396 224 P HA -0.158 nan 4.420 nan 0.000 0.216 224 P C 0.167 177.484 177.300 0.028 0.000 1.150 224 P CA 1.440 64.547 63.100 0.012 0.000 0.843 224 P CB 0.399 32.106 31.700 0.012 0.000 0.787 225 D N -1.596 118.820 120.400 0.027 0.000 2.369 225 D HA 0.084 4.664 4.640 -0.101 0.000 0.211 225 D C -0.066 176.309 176.300 0.126 0.000 1.077 225 D CA 0.191 54.240 54.000 0.082 0.000 0.842 225 D CB 0.829 41.698 40.800 0.114 0.000 0.947 225 D HN 0.035 nan 8.370 nan 0.000 0.509 226 V N 2.329 122.226 119.914 -0.028 0.000 2.364 226 V HA 0.081 4.141 4.120 -0.101 0.000 0.272 226 V C 0.534 176.627 176.094 -0.002 0.000 1.036 226 V CA -0.215 62.008 62.300 -0.128 0.000 0.880 226 V CB 1.725 33.327 31.823 -0.369 0.000 0.991 226 V HN -0.050 nan 8.190 nan 0.000 0.460 227 D N 3.891 124.303 120.400 0.020 0.000 2.368 227 D HA 0.411 4.991 4.640 -0.101 0.000 0.218 227 D C 0.854 176.952 176.300 -0.337 0.000 1.112 227 D CA 0.914 54.922 54.000 0.013 0.000 0.834 227 D CB 1.361 42.188 40.800 0.045 0.000 0.953 227 D HN 0.785 nan 8.370 nan 0.000 0.505 228 G N -0.007 108.411 108.800 -0.637 0.000 2.302 228 G HA2 0.189 4.089 3.960 -0.101 0.000 0.264 228 G HA3 0.189 4.089 3.960 -0.101 0.000 0.264 228 G C -1.715 172.616 174.900 -0.949 0.000 1.335 228 G CA -1.064 43.325 45.100 -1.184 0.000 0.982 228 G HN 0.053 nan 8.290 nan 0.000 0.473 229 F N -0.891 119.024 119.950 -0.058 0.000 2.613 229 F HA 0.713 5.179 4.527 -0.102 0.000 0.310 229 F C -0.397 175.471 175.800 0.113 0.000 1.085 229 F CA -0.846 57.208 58.000 0.090 0.000 0.945 229 F CB 2.356 41.419 39.000 0.105 0.000 1.298 229 F HN 0.462 nan 8.300 nan 0.000 0.455 230 L N 3.575 124.973 121.223 0.292 0.000 2.301 230 L HA 0.641 4.921 4.340 -0.101 0.000 0.278 230 L C -1.095 175.900 176.870 0.207 0.000 1.022 230 L CA -0.565 54.406 54.840 0.219 0.000 0.854 230 L CB 0.909 43.053 42.059 0.142 0.000 1.226 230 L HN 0.383 nan 8.230 nan 0.000 0.429 231 V N 5.779 125.845 119.914 0.253 0.000 2.461 231 V HA 0.560 4.619 4.120 -0.101 0.000 0.275 231 V C 1.081 177.267 176.094 0.154 0.000 1.047 231 V CA 0.243 62.678 62.300 0.225 0.000 0.955 231 V CB 0.660 32.705 31.823 0.371 0.000 0.988 231 V HN 0.873 nan 8.190 nan 0.000 0.471 232 G N 3.457 112.320 108.800 0.106 0.000 3.142 232 G HA2 0.260 4.159 3.960 -0.101 0.000 0.178 232 G HA3 0.260 4.159 3.960 -0.101 0.000 0.178 232 G C 1.388 176.328 174.900 0.067 0.000 1.941 232 G CA 0.454 45.604 45.100 0.083 0.000 0.902 232 G HN 0.886 nan 8.290 nan 0.000 0.517 233 G N 0.595 109.419 108.800 0.040 0.000 2.442 233 G HA2 0.044 3.944 3.960 -0.101 0.000 0.219 233 G HA3 0.044 3.944 3.960 -0.101 0.000 0.219 233 G C 1.945 176.850 174.900 0.008 0.000 1.141 233 G CA 1.714 46.824 45.100 0.016 0.000 0.763 233 G HN 0.834 nan 8.290 nan 0.000 0.554 234 A N 1.168 124.010 122.820 0.036 0.000 2.125 234 A HA 0.028 4.288 4.320 -0.101 0.000 0.219 234 A C 2.631 180.271 177.584 0.093 0.000 1.156 234 A CA 2.145 54.217 52.037 0.058 0.000 0.671 234 A CB -0.557 18.487 19.000 0.073 0.000 0.794 234 A HN 0.759 nan 8.150 nan 0.000 0.459 235 S N -0.208 115.523 115.700 0.050 0.000 2.447 235 S HA -0.025 4.385 4.470 -0.101 0.000 0.233 235 S C 1.411 175.820 174.600 -0.319 0.000 1.006 235 S CA 1.189 59.283 58.200 -0.176 0.000 0.957 235 S CB -0.553 62.559 63.200 -0.146 0.000 0.773 235 S HN 0.477 nan 8.310 nan 0.000 0.507 236 L N 0.306 121.380 121.223 -0.247 0.000 2.612 236 L HA 0.336 4.616 4.340 -0.101 0.000 0.230 236 L C 0.487 177.217 176.870 -0.234 0.000 1.140 236 L CA 0.163 54.781 54.840 -0.371 0.000 0.896 236 L CB -0.218 41.663 42.059 -0.297 0.000 1.065 236 L HN 0.182 nan 8.230 nan 0.000 0.447 237 K N -0.822 119.511 120.400 -0.112 0.000 2.395 237 K HA 0.369 4.629 4.320 -0.101 0.000 0.247 237 K C -1.935 174.677 176.600 0.019 0.000 0.973 237 K CA -1.917 54.341 56.287 -0.048 0.000 0.828 237 K CB 1.626 34.112 32.500 -0.023 0.000 1.272 237 K HN -0.429 nan 8.250 nan 0.000 0.439 238 P HA -0.287 nan 4.420 nan 0.000 0.217 238 P C 0.928 178.265 177.300 0.062 0.000 1.148 238 P CA 1.443 64.566 63.100 0.037 0.000 0.834 238 P CB 0.141 31.847 31.700 0.010 0.000 0.783 239 E N -1.247 118.985 120.200 0.054 0.000 2.401 239 E HA -0.215 4.075 4.350 -0.101 0.000 0.199 239 E C 1.688 178.338 176.600 0.084 0.000 1.023 239 E CA 0.429 56.856 56.400 0.046 0.000 0.859 239 E CB -1.050 28.663 29.700 0.023 0.000 0.780 239 E HN 0.177 nan 8.360 nan 0.000 0.523 240 F N 1.562 121.503 119.950 -0.014 0.000 2.202 240 F HA -0.160 4.306 4.527 -0.102 0.000 0.301 240 F C 1.889 177.702 175.800 0.021 0.000 1.082 240 F CA 1.172 59.177 58.000 0.007 0.000 1.313 240 F CB -0.053 38.965 39.000 0.030 0.000 1.024 240 F HN -0.090 nan 8.300 nan 0.000 0.495 241 V N 0.136 120.073 119.914 0.038 0.000 2.427 241 V HA -0.266 3.793 4.120 -0.101 0.000 0.248 241 V C 2.054 178.102 176.094 -0.078 0.000 1.051 241 V CA 2.025 64.301 62.300 -0.041 0.000 1.048 241 V CB -0.703 31.137 31.823 0.028 0.000 0.666 241 V HN 0.254 nan 8.190 nan 0.000 0.456 242 D N 0.264 120.634 120.400 -0.051 0.000 2.144 242 D HA -0.114 4.465 4.640 -0.101 0.000 0.199 242 D C 2.016 178.270 176.300 -0.076 0.000 0.984 242 D CA 1.394 55.364 54.000 -0.051 0.000 0.834 242 D CB -0.056 40.723 40.800 -0.034 0.000 0.955 242 D HN 0.432 nan 8.370 nan 0.000 0.465 243 I N 0.522 121.009 120.570 -0.138 0.000 2.500 243 I HA -0.123 3.986 4.170 -0.101 0.000 0.252 243 I C 2.352 178.417 176.117 -0.087 0.000 1.142 243 I CA 0.321 61.528 61.300 -0.155 0.000 1.451 243 I CB -0.023 37.824 38.000 -0.255 0.000 1.093 243 I HN -0.097 nan 8.210 nan 0.000 0.430 244 I N 1.376 121.794 120.570 -0.253 0.000 2.335 244 I HA -0.287 3.822 4.170 -0.101 0.000 0.251 244 I C 1.405 177.535 176.117 0.021 0.000 1.129 244 I CA 1.318 62.530 61.300 -0.147 0.000 1.402 244 I CB -0.381 37.486 38.000 -0.222 0.000 1.069 244 I HN 0.332 nan 8.210 nan 0.000 0.424 245 N N 0.870 119.562 118.700 -0.014 0.000 2.314 245 N HA 0.133 4.812 4.740 -0.101 0.000 0.200 245 N C 1.616 177.107 175.510 -0.032 0.000 1.135 245 N CA 0.594 53.633 53.050 -0.019 0.000 0.835 245 N CB 0.255 38.724 38.487 -0.030 0.000 0.989 245 N HN 0.252 nan 8.380 nan 0.000 0.478 246 A N 1.436 124.275 122.820 0.033 0.000 1.948 246 A HA -0.200 4.060 4.320 -0.101 0.000 0.220 246 A C 1.098 178.603 177.584 -0.132 0.000 1.177 246 A CA 1.151 53.211 52.037 0.038 0.000 0.636 246 A CB -0.462 18.747 19.000 0.349 0.000 0.815 246 A HN 0.456 nan 8.150 nan 0.000 0.449 247 K N -0.546 119.616 120.400 -0.396 0.000 2.258 247 K HA 0.551 4.811 4.320 -0.101 0.000 0.284 247 K C -0.439 176.031 176.600 -0.217 0.000 1.051 247 K CA -0.518 55.522 56.287 -0.413 0.000 0.923 247 K CB 1.055 33.117 32.500 -0.730 0.000 1.046 247 K HN 0.145 nan 8.250 nan 0.000 0.474 248 Q N 0.000 119.715 119.800 -0.141 0.000 2.315 248 Q HA 0.000 4.280 4.340 -0.101 0.000 0.214 248 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 248 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481