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 3fri_1_A DATA FIRST_RESID 2 DATA SEQUENCE NINDALTSIL ASKKYRALCP DTVRRILTEE WGRHKSPKQT VEAARTRLHG DATA SEQUENCE ICGAXVTPES LKAAAAALSA GDVKKALSLH ASTKERLAEL DTLYDFIFSA DATA SEQUENCE ETPRRVLDIA CGLNPLALYE RGIASVWGCD IHQGLGDVIT PFAREKDWDF DATA SEQUENCE TFALQDVLCA PPAEAGDLAL IFKLLPLLER EQAGSAMALL QSLNTPRMAV DATA SEQUENCE SFPTRSXXXX XXXXEANYAA WFEGGLPAEF EIEDKKTIGT ELIYLIKKNG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.165 175.510 -0.575 0.000 1.280 2 N CA 0.000 52.897 53.050 -0.255 0.000 0.885 2 N CB 0.000 38.371 38.487 -0.194 0.000 1.341 3 I N -0.176 119.864 120.570 -0.883 0.000 2.208 3 I HA -0.243 3.927 4.170 0.001 0.000 0.245 3 I C 1.331 177.258 176.117 -0.316 0.000 1.097 3 I CA 1.327 62.187 61.300 -0.733 0.000 1.363 3 I CB -0.506 37.125 38.000 -0.616 0.000 1.051 3 I HN 0.482 nan 8.210 nan 0.000 0.413 4 N N 0.905 119.467 118.700 -0.231 0.000 2.166 4 N HA -0.179 4.561 4.740 0.001 0.000 0.186 4 N C 1.418 176.882 175.510 -0.077 0.000 1.019 4 N CA 1.316 54.292 53.050 -0.124 0.000 0.856 4 N CB -0.414 38.015 38.487 -0.097 0.000 0.993 4 N HN 0.339 nan 8.380 nan 0.000 0.426 5 D N 0.462 120.820 120.400 -0.070 0.000 2.117 5 D HA -0.050 4.590 4.640 0.001 0.000 0.197 5 D C 1.758 178.066 176.300 0.013 0.000 0.987 5 D CA 1.085 55.077 54.000 -0.013 0.000 0.829 5 D CB -0.279 40.530 40.800 0.015 0.000 0.961 5 D HN 0.237 nan 8.370 nan 0.000 0.460 6 A N 0.850 123.681 122.820 0.018 0.000 1.930 6 A HA -0.122 4.198 4.320 0.001 0.000 0.217 6 A C 2.156 179.761 177.584 0.034 0.000 1.175 6 A CA 0.846 52.927 52.037 0.073 0.000 0.627 6 A CB -0.606 18.494 19.000 0.167 0.000 0.815 6 A HN 0.224 nan 8.150 nan 0.000 0.443 7 L N -0.221 120.997 121.223 -0.008 0.000 2.017 7 L HA -0.111 4.230 4.340 0.001 0.000 0.208 7 L C 2.417 179.290 176.870 0.005 0.000 1.073 7 L CA 2.850 57.683 54.840 -0.012 0.000 0.745 7 L CB -1.148 40.889 42.059 -0.037 0.000 0.894 7 L HN 0.344 nan 8.230 nan 0.000 0.432 8 T N -0.884 113.671 114.554 0.003 0.000 2.720 8 T HA -0.160 4.190 4.350 0.001 0.000 0.268 8 T C 1.975 176.692 174.700 0.028 0.000 1.037 8 T CA 1.693 63.800 62.100 0.012 0.000 1.144 8 T CB -0.323 68.550 68.868 0.008 0.000 0.864 8 T HN 0.413 nan 8.240 nan 0.000 0.444 9 S N 0.874 116.596 115.700 0.036 0.000 2.368 9 S HA 0.050 4.520 4.470 0.001 0.000 0.224 9 S C 2.049 176.687 174.600 0.063 0.000 1.029 9 S CA 0.797 59.026 58.200 0.049 0.000 0.988 9 S CB -0.350 62.883 63.200 0.056 0.000 0.838 9 S HN 0.414 nan 8.310 nan 0.000 0.462 10 I N 1.277 121.886 120.570 0.064 0.000 2.252 10 I HA -0.134 4.036 4.170 0.001 0.000 0.245 10 I C 1.797 177.981 176.117 0.112 0.000 1.102 10 I CA 1.052 62.407 61.300 0.092 0.000 1.385 10 I CB -0.297 37.725 38.000 0.037 0.000 1.064 10 I HN 0.224 nan 8.210 nan 0.000 0.414 11 L N 0.441 121.706 121.223 0.069 0.000 2.456 11 L HA -0.097 4.244 4.340 0.001 0.000 0.224 11 L C 2.511 179.416 176.870 0.058 0.000 1.148 11 L CA 0.610 55.489 54.840 0.064 0.000 0.825 11 L CB -0.476 41.604 42.059 0.036 0.000 0.937 11 L HN 0.223 nan 8.230 nan 0.000 0.450 12 A N -0.573 122.280 122.820 0.055 0.000 2.132 12 A HA 0.021 4.342 4.320 0.001 0.000 0.213 12 A C 1.379 178.990 177.584 0.045 0.000 1.154 12 A CA 0.411 52.474 52.037 0.043 0.000 0.753 12 A CB -0.206 18.816 19.000 0.037 0.000 0.826 12 A HN 0.405 nan 8.150 nan 0.000 0.469 13 S N 0.209 115.949 115.700 0.067 0.000 2.580 13 S HA 0.231 4.701 4.470 0.001 0.000 0.274 13 S C 0.945 175.555 174.600 0.017 0.000 1.329 13 S CA 0.050 58.282 58.200 0.053 0.000 1.036 13 S CB 1.147 64.405 63.200 0.097 0.000 0.919 13 S HN 0.547 nan 8.310 nan 0.000 0.515 14 K N 2.121 122.512 120.400 -0.015 0.000 2.097 14 K HA -0.152 4.168 4.320 0.001 0.000 0.206 14 K C 1.908 178.453 176.600 -0.092 0.000 1.049 14 K CA 1.341 57.607 56.287 -0.036 0.000 0.933 14 K CB -0.275 32.205 32.500 -0.033 0.000 0.717 14 K HN 0.626 nan 8.250 nan 0.000 0.442 15 K N 0.145 120.432 120.400 -0.187 0.000 2.097 15 K HA -0.126 4.195 4.320 0.001 0.000 0.205 15 K C 0.674 176.958 176.600 -0.527 0.000 1.050 15 K CA 1.325 57.363 56.287 -0.415 0.000 0.938 15 K CB 0.032 32.136 32.500 -0.660 0.000 0.718 15 K HN 0.373 nan 8.250 nan 0.000 0.442 16 Y N -0.100 120.197 120.300 -0.006 0.000 2.557 16 Y HA 0.171 4.722 4.550 0.001 0.000 0.247 16 Y C 1.476 177.343 175.900 -0.054 0.000 1.164 16 Y CA -0.598 57.481 58.100 -0.035 0.000 1.218 16 Y CB 0.537 38.990 38.460 -0.011 0.000 1.210 16 Y HN 0.038 nan 8.280 nan 0.000 0.529 17 R N 0.432 120.963 120.500 0.053 0.000 2.200 17 R HA -0.063 4.277 4.340 0.001 0.000 0.234 17 R C 1.622 177.919 176.300 -0.004 0.000 1.127 17 R CA 1.414 57.532 56.100 0.030 0.000 0.989 17 R CB -0.374 29.936 30.300 0.017 0.000 0.869 17 R HN 0.179 nan 8.270 nan 0.000 0.459 18 A N 1.140 123.919 122.820 -0.067 0.000 2.308 18 A HA 0.300 4.620 4.320 0.001 0.000 0.217 18 A C 0.768 178.238 177.584 -0.189 0.000 1.216 18 A CA -0.386 51.575 52.037 -0.126 0.000 0.864 18 A CB 0.161 19.059 19.000 -0.170 0.000 0.902 18 A HN 0.175 nan 8.150 nan 0.000 0.499 19 L N -0.092 121.055 121.223 -0.128 0.000 2.417 19 L HA 0.100 4.440 4.340 0.001 0.000 0.268 19 L C 0.727 177.588 176.870 -0.013 0.000 1.158 19 L CA -0.643 54.152 54.840 -0.074 0.000 0.819 19 L CB 0.916 42.977 42.059 0.003 0.000 1.112 19 L HN 0.350 nan 8.230 nan 0.000 0.458 20 C N 5.567 124.872 119.300 0.008 0.000 2.590 20 C HA 0.077 4.537 4.460 0.001 0.000 0.411 20 C C -0.810 174.182 174.990 0.002 0.000 1.420 20 C CA -1.172 57.855 59.018 0.015 0.000 1.643 20 C CB 0.042 27.793 27.740 0.018 0.000 2.528 20 C HN 0.625 nan 8.230 nan 0.000 0.606 21 P HA -0.102 nan 4.420 nan 0.000 0.216 21 P C 1.172 178.465 177.300 -0.013 0.000 1.150 21 P CA 1.550 64.646 63.100 -0.006 0.000 0.837 21 P CB 0.048 31.745 31.700 -0.004 0.000 0.786 22 D N -1.512 118.883 120.400 -0.010 0.000 2.178 22 D HA -0.105 4.536 4.640 0.001 0.000 0.201 22 D C 1.786 178.080 176.300 -0.011 0.000 0.980 22 D CA 1.333 55.326 54.000 -0.011 0.000 0.842 22 D CB -0.710 40.087 40.800 -0.006 0.000 0.948 22 D HN 0.168 nan 8.370 nan 0.000 0.472 23 T N 0.546 115.095 114.554 -0.008 0.000 2.737 23 T HA -0.085 4.266 4.350 0.001 0.000 0.265 23 T C 2.291 176.974 174.700 -0.027 0.000 1.038 23 T CA 0.714 62.809 62.100 -0.010 0.000 1.144 23 T CB -0.255 68.612 68.868 -0.001 0.000 0.866 23 T HN -0.022 nan 8.240 nan 0.000 0.434 24 V N 1.548 121.439 119.914 -0.038 0.000 2.343 24 V HA -0.160 3.961 4.120 0.001 0.000 0.247 24 V C 2.605 178.675 176.094 -0.040 0.000 1.051 24 V CA 1.738 64.002 62.300 -0.059 0.000 1.036 24 V CB -0.625 31.163 31.823 -0.058 0.000 0.654 24 V HN 0.367 nan 8.190 nan 0.000 0.451 25 R N 0.237 120.717 120.500 -0.034 0.000 2.081 25 R HA -0.193 4.147 4.340 0.001 0.000 0.235 25 R C 2.518 178.802 176.300 -0.026 0.000 1.131 25 R CA 1.881 57.958 56.100 -0.038 0.000 0.960 25 R CB -0.286 29.988 30.300 -0.043 0.000 0.856 25 R HN 0.456 nan 8.270 nan 0.000 0.436 26 R N 0.499 120.988 120.500 -0.018 0.000 2.094 26 R HA -0.152 4.188 4.340 0.001 0.000 0.239 26 R C 2.258 178.559 176.300 0.001 0.000 1.137 26 R CA 2.133 58.229 56.100 -0.007 0.000 0.943 26 R CB -0.399 29.900 30.300 -0.002 0.000 0.850 26 R HN 0.289 nan 8.270 nan 0.000 0.433 27 I N 0.479 121.047 120.570 -0.004 0.000 2.226 27 I HA -0.275 3.895 4.170 0.001 0.000 0.245 27 I C 2.118 178.252 176.117 0.028 0.000 1.100 27 I CA 0.637 61.938 61.300 0.002 0.000 1.374 27 I CB -0.209 37.777 38.000 -0.023 0.000 1.057 27 I HN 0.235 nan 8.210 nan 0.000 0.413 28 L N 0.367 121.609 121.223 0.033 0.000 2.012 28 L HA -0.220 4.120 4.340 0.001 0.000 0.210 28 L C 2.614 179.571 176.870 0.146 0.000 1.073 28 L CA 2.128 57.029 54.840 0.101 0.000 0.748 28 L CB -1.263 40.833 42.059 0.060 0.000 0.891 28 L HN 0.232 nan 8.230 nan 0.000 0.431 29 T N -0.979 113.609 114.554 0.056 0.000 2.746 29 T HA -0.185 4.165 4.350 0.001 0.000 0.267 29 T C 1.721 176.473 174.700 0.087 0.000 1.039 29 T CA 1.469 63.599 62.100 0.050 0.000 1.142 29 T CB -0.144 68.718 68.868 -0.010 0.000 0.866 29 T HN 0.424 nan 8.240 nan 0.000 0.444 30 E N 0.520 120.754 120.200 0.056 0.000 2.106 30 E HA -0.117 4.233 4.350 0.001 0.000 0.192 30 E C 2.391 179.016 176.600 0.042 0.000 0.984 30 E CA 0.708 57.131 56.400 0.039 0.000 0.806 30 E CB 0.009 29.723 29.700 0.024 0.000 0.750 30 E HN 0.398 nan 8.360 nan 0.000 0.458 31 E N 0.094 120.335 120.200 0.068 0.000 2.152 31 E HA -0.137 4.214 4.350 0.001 0.000 0.192 31 E C 1.664 178.286 176.600 0.035 0.000 0.983 31 E CA 0.416 56.841 56.400 0.042 0.000 0.818 31 E CB -0.236 29.492 29.700 0.047 0.000 0.758 31 E HN 0.448 nan 8.360 nan 0.000 0.467 32 W N 1.403 122.656 121.300 -0.079 0.000 2.392 32 W HA -0.055 4.605 4.660 0.001 0.000 0.279 32 W C 1.825 178.202 176.519 -0.236 0.000 1.225 32 W CA 1.545 58.831 57.345 -0.098 0.000 1.233 32 W CB -0.178 29.246 29.460 -0.060 0.000 1.122 32 W HN 0.081 nan 8.180 nan 0.000 0.561 33 G N 0.336 109.120 108.800 -0.027 0.000 2.625 33 G HA2 -0.186 3.774 3.960 0.001 0.000 0.214 33 G HA3 -0.186 3.774 3.960 0.001 0.000 0.214 33 G C 1.247 175.956 174.900 -0.318 0.000 1.132 33 G CA 0.012 44.981 45.100 -0.219 0.000 0.782 33 G HN 0.124 nan 8.290 nan 0.000 0.538 34 R N 0.509 120.877 120.500 -0.221 0.000 2.893 34 R HA 0.132 4.473 4.340 0.001 0.000 0.317 34 R C -0.547 175.668 176.300 -0.142 0.000 1.239 34 R CA -0.637 55.377 56.100 -0.144 0.000 1.128 34 R CB -0.327 29.924 30.300 -0.081 0.000 1.377 34 R HN 0.505 nan 8.270 nan 0.000 0.583 35 H N 1.400 120.411 119.070 -0.097 0.000 2.914 35 H HA -0.191 4.365 4.556 0.001 0.000 0.233 35 H C 0.150 175.365 175.328 -0.189 0.000 0.714 35 H CA 1.084 57.037 56.048 -0.158 0.000 1.497 35 H CB 0.047 29.765 29.762 -0.074 0.000 1.288 35 H HN -0.044 nan 8.280 nan 0.000 0.464 36 K N 1.230 121.511 120.400 -0.198 0.000 2.548 36 K HA 0.271 4.592 4.320 0.001 0.000 0.282 36 K C -0.459 175.991 176.600 -0.250 0.000 1.006 36 K CA -0.638 55.532 56.287 -0.195 0.000 0.892 36 K CB 1.767 34.147 32.500 -0.199 0.000 1.499 36 K HN 0.494 nan 8.250 nan 0.000 0.433 37 S N 0.644 116.245 115.700 -0.165 0.000 2.533 37 S HA 0.151 4.622 4.470 0.001 0.000 0.282 37 S C -1.827 172.654 174.600 -0.198 0.000 1.304 37 S CA -0.551 57.564 58.200 -0.142 0.000 1.063 37 S CB 0.798 63.950 63.200 -0.081 0.000 0.881 37 S HN 0.266 nan 8.310 nan 0.000 0.493 38 P HA -0.240 nan 4.420 nan 0.000 0.219 38 P C 1.451 178.690 177.300 -0.101 0.000 1.151 38 P CA 1.600 64.580 63.100 -0.199 0.000 0.850 38 P CB 0.065 31.751 31.700 -0.023 0.000 0.784 39 K N -0.081 120.281 120.400 -0.064 0.000 2.001 39 K HA -0.288 4.032 4.320 0.001 0.000 0.214 39 K C 2.290 178.862 176.600 -0.046 0.000 1.050 39 K CA 1.992 58.259 56.287 -0.034 0.000 0.934 39 K CB -0.546 31.938 32.500 -0.027 0.000 0.718 39 K HN 0.011 nan 8.250 nan 0.000 0.443 40 Q N -0.198 119.558 119.800 -0.073 0.000 2.030 40 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 40 Q C 1.912 177.861 176.000 -0.085 0.000 0.986 40 Q CA 2.854 58.613 55.803 -0.074 0.000 0.843 40 Q CB -0.143 28.541 28.738 -0.089 0.000 0.904 40 Q HN 0.463 nan 8.270 nan 0.000 0.420 41 T N -0.148 114.316 114.554 -0.150 0.000 2.652 41 T HA -0.170 4.181 4.350 0.001 0.000 0.267 41 T C 1.844 176.525 174.700 -0.033 0.000 1.039 41 T CA 1.619 63.630 62.100 -0.149 0.000 1.153 41 T CB -0.526 68.118 68.868 -0.372 0.000 0.863 41 T HN 0.097 nan 8.240 nan 0.000 0.428 42 V N 1.615 121.527 119.914 -0.003 0.000 2.287 42 V HA -0.147 3.974 4.120 0.001 0.000 0.248 42 V C 2.752 178.859 176.094 0.023 0.000 1.053 42 V CA 1.634 63.961 62.300 0.046 0.000 1.027 42 V CB -0.576 31.286 31.823 0.065 0.000 0.646 42 V HN 0.372 nan 8.190 nan 0.000 0.447 43 E N 0.263 120.468 120.200 0.009 0.000 2.110 43 E HA -0.151 4.199 4.350 0.001 0.000 0.193 43 E C 2.307 178.910 176.600 0.005 0.000 0.988 43 E CA 1.494 57.901 56.400 0.012 0.000 0.804 43 E CB -0.566 29.135 29.700 0.003 0.000 0.745 43 E HN 0.586 nan 8.360 nan 0.000 0.458 44 A N 0.972 123.788 122.820 -0.007 0.000 1.968 44 A HA 0.016 4.337 4.320 0.001 0.000 0.217 44 A C 2.345 179.926 177.584 -0.004 0.000 1.169 44 A CA 1.671 53.703 52.037 -0.008 0.000 0.638 44 A CB -0.363 18.625 19.000 -0.020 0.000 0.812 44 A HN 0.249 nan 8.150 nan 0.000 0.446 45 A N -0.165 122.652 122.820 -0.004 0.000 1.897 45 A HA -0.100 4.221 4.320 0.001 0.000 0.215 45 A C 2.241 179.784 177.584 -0.069 0.000 1.181 45 A CA 1.258 53.281 52.037 -0.023 0.000 0.620 45 A CB -0.442 18.554 19.000 -0.007 0.000 0.821 45 A HN 0.481 nan 8.150 nan 0.000 0.443 46 R N -0.822 119.648 120.500 -0.050 0.000 2.096 46 R HA -0.098 4.242 4.340 0.001 0.000 0.235 46 R C 2.173 178.505 176.300 0.053 0.000 1.127 46 R CA 1.782 57.855 56.100 -0.045 0.000 0.968 46 R CB -0.754 29.604 30.300 0.097 0.000 0.861 46 R HN 0.522 nan 8.270 nan 0.000 0.440 47 T N 0.437 115.019 114.554 0.046 0.000 2.788 47 T HA -0.108 4.242 4.350 0.001 0.000 0.268 47 T C 1.792 176.539 174.700 0.078 0.000 1.044 47 T CA 1.153 63.287 62.100 0.056 0.000 1.139 47 T CB -0.060 68.819 68.868 0.018 0.000 0.867 47 T HN 0.289 nan 8.240 nan 0.000 0.454 48 R N 0.193 120.715 120.500 0.037 0.000 2.093 48 R HA 0.182 4.523 4.340 0.001 0.000 0.224 48 R C 2.404 178.728 176.300 0.040 0.000 1.101 48 R CA 0.707 56.829 56.100 0.037 0.000 0.979 48 R CB -0.343 29.961 30.300 0.007 0.000 0.877 48 R HN 0.344 nan 8.270 nan 0.000 0.441 49 L N 0.097 121.296 121.223 -0.040 0.000 2.191 49 L HA -0.219 4.122 4.340 0.001 0.000 0.212 49 L C 2.690 179.654 176.870 0.157 0.000 1.103 49 L CA 1.072 55.850 54.840 -0.104 0.000 0.769 49 L CB -0.716 40.971 42.059 -0.619 0.000 0.908 49 L HN 0.383 nan 8.230 nan 0.000 0.438 50 H N 0.714 119.896 119.070 0.188 0.000 2.289 50 H HA -0.162 4.394 4.556 0.000 0.000 0.296 50 H C 1.486 176.908 175.328 0.157 0.000 1.091 50 H CA 1.813 58.013 56.048 0.254 0.000 1.274 50 H CB 0.110 29.978 29.762 0.177 0.000 1.364 50 H HN 0.328 nan 8.280 nan 0.000 0.490 51 G N -0.062 108.825 108.800 0.144 0.000 3.814 51 G HA2 0.209 4.170 3.960 0.001 0.000 0.293 51 G HA3 0.209 4.170 3.960 0.001 0.000 0.293 51 G C 1.048 175.978 174.900 0.051 0.000 1.243 51 G CA -0.176 44.955 45.100 0.052 0.000 1.053 51 G HN 0.390 nan 8.290 nan 0.000 0.562 52 I N -0.809 119.796 120.570 0.058 0.000 3.228 52 I HA 0.131 4.302 4.170 0.001 0.000 0.279 52 I C 1.809 177.969 176.117 0.072 0.000 1.221 52 I CA 0.891 62.227 61.300 0.060 0.000 1.458 52 I CB 0.457 38.489 38.000 0.052 0.000 1.105 52 I HN 0.222 nan 8.210 nan 0.000 0.445 53 C N 0.091 119.439 119.300 0.081 0.000 3.065 53 C HA 0.606 5.066 4.460 0.001 0.000 0.285 53 C C 1.636 176.665 174.990 0.064 0.000 1.257 53 C CA 0.238 59.322 59.018 0.110 0.000 1.691 53 C CB -0.353 27.506 27.740 0.198 0.000 2.089 53 C HN 0.690 nan 8.230 nan 0.000 0.630 54 G N -0.249 108.556 108.800 0.009 0.000 2.834 54 G HA2 0.439 4.399 3.960 0.001 0.000 0.217 54 G HA3 0.439 4.399 3.960 0.001 0.000 0.217 54 G C 0.275 175.130 174.900 -0.075 0.000 0.974 54 G CA 0.200 45.280 45.100 -0.034 0.000 0.826 54 G HN 1.378 nan 8.290 nan 0.000 0.584 58 T N 1.614 116.111 114.554 -0.094 0.000 2.930 58 T HA 0.647 4.998 4.350 0.001 0.000 0.290 58 T C -1.716 172.957 174.700 -0.045 0.000 1.052 58 T CA -1.902 60.168 62.100 -0.050 0.000 1.017 58 T CB 2.749 71.589 68.868 -0.047 0.000 1.137 58 T HN 0.312 nan 8.240 nan 0.000 0.511 59 P HA -0.078 nan 4.420 nan 0.000 0.219 59 P C 0.799 178.084 177.300 -0.025 0.000 1.146 59 P CA 1.134 64.233 63.100 -0.003 0.000 0.808 59 P CB 0.248 31.954 31.700 0.010 0.000 0.779 60 E N 0.572 120.754 120.200 -0.030 0.000 2.072 60 E HA -0.114 4.237 4.350 0.001 0.000 0.190 60 E C 2.423 178.998 176.600 -0.042 0.000 0.982 60 E CA 1.743 58.124 56.400 -0.032 0.000 0.803 60 E CB -0.660 29.023 29.700 -0.029 0.000 0.755 60 E HN 0.364 nan 8.360 nan 0.000 0.453 61 S N 0.831 116.498 115.700 -0.055 0.000 2.368 61 S HA -0.126 4.345 4.470 0.001 0.000 0.225 61 S C 2.053 176.612 174.600 -0.068 0.000 1.030 61 S CA 0.797 58.958 58.200 -0.065 0.000 0.999 61 S CB -0.521 62.627 63.200 -0.087 0.000 0.844 61 S HN 0.147 nan 8.310 nan 0.000 0.459 62 L N 1.047 122.223 121.223 -0.079 0.000 2.093 62 L HA -0.045 4.295 4.340 0.001 0.000 0.208 62 L C 2.815 179.647 176.870 -0.063 0.000 1.085 62 L CA 1.347 56.136 54.840 -0.084 0.000 0.755 62 L CB -0.526 41.470 42.059 -0.104 0.000 0.904 62 L HN 0.294 nan 8.230 nan 0.000 0.435 63 K N 0.388 120.760 120.400 -0.048 0.000 2.009 63 K HA -0.184 4.137 4.320 0.001 0.000 0.210 63 K C 2.287 178.862 176.600 -0.041 0.000 1.049 63 K CA 1.560 57.825 56.287 -0.037 0.000 0.929 63 K CB -0.357 32.127 32.500 -0.027 0.000 0.714 63 K HN 0.282 nan 8.250 nan 0.000 0.440 64 A N 1.579 124.374 122.820 -0.043 0.000 1.908 64 A HA -0.168 4.153 4.320 0.001 0.000 0.218 64 A C 2.392 179.943 177.584 -0.055 0.000 1.181 64 A CA 1.977 53.989 52.037 -0.043 0.000 0.627 64 A CB -0.780 18.196 19.000 -0.041 0.000 0.818 64 A HN 0.368 nan 8.150 nan 0.000 0.445 65 A N -0.040 122.742 122.820 -0.063 0.000 1.865 65 A HA 0.076 4.396 4.320 0.001 0.000 0.217 65 A C 2.551 180.075 177.584 -0.100 0.000 1.191 65 A CA 2.491 54.479 52.037 -0.082 0.000 0.623 65 A CB -1.195 17.755 19.000 -0.084 0.000 0.826 65 A HN 1.176 nan 8.150 nan 0.000 0.444 66 A N -0.391 122.378 122.820 -0.084 0.000 1.933 66 A HA 0.152 4.473 4.320 0.001 0.000 0.218 66 A C 2.492 180.041 177.584 -0.059 0.000 1.175 66 A CA 2.164 54.155 52.037 -0.075 0.000 0.628 66 A CB -0.988 17.982 19.000 -0.051 0.000 0.814 66 A HN 1.101 nan 8.150 nan 0.000 0.444 67 A N -0.059 122.732 122.820 -0.049 0.000 1.877 67 A HA 0.143 4.463 4.320 0.001 0.000 0.216 67 A C 2.527 180.084 177.584 -0.044 0.000 1.186 67 A CA 2.170 54.185 52.037 -0.036 0.000 0.620 67 A CB -1.078 17.904 19.000 -0.031 0.000 0.822 67 A HN 1.077 nan 8.150 nan 0.000 0.443 68 A N -0.914 121.870 122.820 -0.061 0.000 1.933 68 A HA -0.015 4.305 4.320 0.001 0.000 0.218 68 A C 2.102 179.628 177.584 -0.098 0.000 1.175 68 A CA 1.718 53.713 52.037 -0.070 0.000 0.628 68 A CB -0.554 18.399 19.000 -0.078 0.000 0.814 68 A HN 0.489 nan 8.150 nan 0.000 0.444 69 L N 0.004 121.139 121.223 -0.146 0.000 2.056 69 L HA -0.074 4.266 4.340 0.001 0.000 0.207 69 L C 2.538 179.363 176.870 -0.074 0.000 1.078 69 L CA 2.300 56.995 54.840 -0.241 0.000 0.749 69 L CB -0.650 41.201 42.059 -0.346 0.000 0.901 69 L HN 0.305 nan 8.230 nan 0.000 0.433 70 S N -0.694 114.996 115.700 -0.017 0.000 2.469 70 S HA -0.044 4.427 4.470 0.001 0.000 0.238 70 S C 1.705 176.327 174.600 0.036 0.000 0.998 70 S CA 0.849 59.072 58.200 0.038 0.000 0.957 70 S CB -0.313 62.899 63.200 0.020 0.000 0.764 70 S HN 0.549 nan 8.310 nan 0.000 0.514 71 A N 0.060 122.886 122.820 0.010 0.000 2.308 71 A HA 0.563 4.884 4.320 0.001 0.000 0.217 71 A C 1.499 179.097 177.584 0.023 0.000 1.216 71 A CA 0.482 52.527 52.037 0.012 0.000 0.864 71 A CB -0.483 18.514 19.000 -0.004 0.000 0.902 71 A HN 0.734 nan 8.150 nan 0.000 0.499 72 G N -0.195 108.629 108.800 0.040 0.000 2.148 72 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 72 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 72 G C -0.021 174.887 174.900 0.013 0.000 0.981 72 G CA 0.352 45.493 45.100 0.068 0.000 0.670 72 G HN 0.510 nan 8.290 nan 0.000 0.528 73 D N 0.705 121.083 120.400 -0.038 0.000 2.564 73 D HA 0.482 5.123 4.640 0.001 0.000 0.226 73 D C 1.717 177.956 176.300 -0.102 0.000 1.149 73 D CA -0.135 53.835 54.000 -0.050 0.000 0.994 73 D CB 0.589 41.363 40.800 -0.042 0.000 1.029 73 D HN 0.049 nan 8.370 nan 0.000 0.517 74 V N 3.039 122.887 119.914 -0.111 0.000 2.343 74 V HA -0.242 3.878 4.120 0.001 0.000 0.247 74 V C 2.341 178.372 176.094 -0.106 0.000 1.051 74 V CA 1.348 63.549 62.300 -0.165 0.000 1.036 74 V CB -0.257 31.502 31.823 -0.107 0.000 0.654 74 V HN 0.300 nan 8.190 nan 0.000 0.451 75 K N 0.388 120.753 120.400 -0.058 0.000 2.097 75 K HA -0.171 4.149 4.320 0.001 0.000 0.206 75 K C 2.158 178.733 176.600 -0.041 0.000 1.049 75 K CA 1.457 57.722 56.287 -0.037 0.000 0.933 75 K CB -0.366 32.122 32.500 -0.020 0.000 0.717 75 K HN 0.411 nan 8.250 nan 0.000 0.442 76 K N -0.300 120.070 120.400 -0.050 0.000 2.057 76 K HA -0.056 4.264 4.320 0.001 0.000 0.206 76 K C 1.942 178.507 176.600 -0.059 0.000 1.050 76 K CA 1.183 57.441 56.287 -0.047 0.000 0.935 76 K CB -0.117 32.355 32.500 -0.047 0.000 0.715 76 K HN 0.135 nan 8.250 nan 0.000 0.439 77 A N 1.317 124.082 122.820 -0.092 0.000 1.902 77 A HA -0.140 4.181 4.320 0.001 0.000 0.217 77 A C 2.071 179.612 177.584 -0.072 0.000 1.181 77 A CA 1.292 53.264 52.037 -0.108 0.000 0.623 77 A CB -0.630 18.256 19.000 -0.190 0.000 0.818 77 A HN 0.321 nan 8.150 nan 0.000 0.443 78 L N 0.518 121.703 121.223 -0.063 0.000 2.191 78 L HA -0.160 4.180 4.340 0.001 0.000 0.212 78 L C 2.799 179.675 176.870 0.010 0.000 1.103 78 L CA 1.459 56.286 54.840 -0.022 0.000 0.769 78 L CB -0.343 41.708 42.059 -0.013 0.000 0.908 78 L HN 0.615 nan 8.230 nan 0.000 0.438 79 S N -0.745 114.952 115.700 -0.006 0.000 2.522 79 S HA -0.011 4.459 4.470 0.001 0.000 0.227 79 S C 1.573 176.173 174.600 -0.001 0.000 0.986 79 S CA 0.324 58.524 58.200 -0.000 0.000 0.929 79 S CB -0.281 62.912 63.200 -0.011 0.000 0.769 79 S HN 0.414 nan 8.310 nan 0.000 0.529 80 L N 1.184 122.405 121.223 -0.003 0.000 2.612 80 L HA 0.301 4.641 4.340 0.001 0.000 0.230 80 L C 0.745 177.619 176.870 0.008 0.000 1.140 80 L CA 0.111 54.943 54.840 -0.013 0.000 0.896 80 L CB -0.152 41.888 42.059 -0.032 0.000 1.065 80 L HN 0.446 nan 8.230 nan 0.000 0.447 81 H N -0.530 118.509 119.070 -0.050 0.000 2.744 81 H HA 0.291 4.847 4.556 0.001 0.000 0.339 81 H C 0.560 175.872 175.328 -0.027 0.000 1.004 81 H CA -0.056 55.964 56.048 -0.046 0.000 1.257 81 H CB 1.996 31.729 29.762 -0.049 0.000 1.552 81 H HN 0.013 nan 8.280 nan 0.000 0.522 82 A N 3.616 126.324 122.820 -0.185 0.000 1.915 82 A HA -0.253 4.068 4.320 0.001 0.000 0.220 82 A C 2.423 180.062 177.584 0.093 0.000 1.198 82 A CA 2.488 54.493 52.037 -0.053 0.000 0.647 82 A CB -0.669 18.257 19.000 -0.124 0.000 0.825 82 A HN 0.648 nan 8.150 nan 0.000 0.456 83 S N -1.116 114.752 115.700 0.281 0.000 2.368 83 S HA -0.137 4.334 4.470 0.001 0.000 0.224 83 S C 2.117 176.809 174.600 0.154 0.000 1.029 83 S CA 2.241 60.575 58.200 0.223 0.000 0.988 83 S CB -0.630 62.727 63.200 0.262 0.000 0.838 83 S HN 0.840 nan 8.310 nan 0.000 0.462 84 T N -0.552 114.109 114.554 0.178 0.000 2.985 84 T HA 0.111 4.461 4.350 0.001 0.000 0.266 84 T C 1.781 176.523 174.700 0.070 0.000 1.076 84 T CA 0.962 63.118 62.100 0.095 0.000 1.135 84 T CB -0.257 68.645 68.868 0.057 0.000 0.890 84 T HN 0.386 nan 8.240 nan 0.000 0.480 85 K N 1.914 122.358 120.400 0.072 0.000 2.026 85 K HA -0.164 4.157 4.320 0.001 0.000 0.208 85 K C 2.425 179.037 176.600 0.020 0.000 1.048 85 K CA 1.694 58.002 56.287 0.035 0.000 0.929 85 K CB -0.160 32.354 32.500 0.023 0.000 0.713 85 K HN 0.693 nan 8.250 nan 0.000 0.439 86 E N 0.031 120.244 120.200 0.022 0.000 2.409 86 E HA -0.207 4.143 4.350 0.001 0.000 0.198 86 E C 1.880 178.474 176.600 -0.010 0.000 1.024 86 E CA 0.690 57.092 56.400 0.003 0.000 0.861 86 E CB -0.054 29.649 29.700 0.004 0.000 0.788 86 E HN 0.226 nan 8.360 nan 0.000 0.521 87 R N 0.125 120.623 120.500 -0.003 0.000 2.290 87 R HA 0.047 4.388 4.340 0.001 0.000 0.197 87 R C 1.689 177.983 176.300 -0.010 0.000 0.913 87 R CA -0.104 55.982 56.100 -0.024 0.000 1.040 87 R CB 0.093 30.384 30.300 -0.016 0.000 0.992 87 R HN 0.106 nan 8.270 nan 0.000 0.500 88 L N 1.284 122.511 121.223 0.006 0.000 1.997 88 L HA -0.187 4.153 4.340 0.001 0.000 0.216 88 L C 2.360 179.230 176.870 0.001 0.000 1.074 88 L CA 2.275 57.121 54.840 0.011 0.000 0.763 88 L CB -1.123 40.941 42.059 0.008 0.000 0.890 88 L HN 0.283 nan 8.230 nan 0.000 0.434 89 A N -1.304 121.510 122.820 -0.010 0.000 1.948 89 A HA -0.179 4.141 4.320 0.001 0.000 0.220 89 A C 1.704 179.276 177.584 -0.021 0.000 1.177 89 A CA 1.866 53.894 52.037 -0.016 0.000 0.636 89 A CB -0.293 18.693 19.000 -0.022 0.000 0.815 89 A HN 0.519 nan 8.150 nan 0.000 0.449 90 E N -1.068 119.112 120.200 -0.034 0.000 2.651 90 E HA 0.166 4.517 4.350 0.001 0.000 0.208 90 E C 1.034 177.610 176.600 -0.041 0.000 0.997 90 E CA -0.412 55.961 56.400 -0.045 0.000 1.020 90 E CB 0.219 29.873 29.700 -0.077 0.000 1.052 90 E HN 0.403 nan 8.360 nan 0.000 0.465 91 L N 1.909 123.129 121.223 -0.005 0.000 1.991 91 L HA -0.245 4.095 4.340 0.001 0.000 0.221 91 L C 1.486 178.410 176.870 0.090 0.000 1.079 91 L CA 2.113 56.980 54.840 0.045 0.000 0.778 91 L CB -0.238 41.878 42.059 0.095 0.000 0.893 91 L HN 0.031 nan 8.230 nan 0.000 0.437 92 D N -1.642 118.810 120.400 0.087 0.000 2.178 92 D HA -0.133 4.507 4.640 0.001 0.000 0.202 92 D C 1.983 178.328 176.300 0.075 0.000 0.974 92 D CA 1.706 55.772 54.000 0.110 0.000 0.841 92 D CB -0.068 40.779 40.800 0.079 0.000 0.953 92 D HN 0.446 nan 8.370 nan 0.000 0.478 93 T N 1.595 116.162 114.554 0.021 0.000 2.746 93 T HA -0.135 4.216 4.350 0.001 0.000 0.267 93 T C 2.009 176.698 174.700 -0.018 0.000 1.039 93 T CA 0.448 62.548 62.100 0.000 0.000 1.142 93 T CB -0.272 68.572 68.868 -0.040 0.000 0.866 93 T HN 0.051 nan 8.240 nan 0.000 0.444 94 L N 0.208 121.373 121.223 -0.096 0.000 1.989 94 L HA -0.072 4.269 4.340 0.001 0.000 0.211 94 L C 2.081 178.813 176.870 -0.230 0.000 1.071 94 L CA 1.786 56.498 54.840 -0.214 0.000 0.749 94 L CB -0.726 41.089 42.059 -0.408 0.000 0.890 94 L HN 0.295 nan 8.230 nan 0.000 0.431 95 Y N -0.538 119.714 120.300 -0.081 0.000 2.439 95 Y HA -0.159 4.392 4.550 0.001 0.000 0.292 95 Y C 2.248 178.042 175.900 -0.177 0.000 1.130 95 Y CA 0.788 58.717 58.100 -0.284 0.000 1.254 95 Y CB -0.203 38.118 38.460 -0.232 0.000 1.000 95 Y HN 0.295 nan 8.280 nan 0.000 0.554 96 D N -0.340 120.135 120.400 0.124 0.000 2.144 96 D HA -0.180 4.460 4.640 0.001 0.000 0.200 96 D C 1.816 178.205 176.300 0.148 0.000 0.978 96 D CA 1.018 55.110 54.000 0.153 0.000 0.833 96 D CB -0.449 40.429 40.800 0.129 0.000 0.961 96 D HN 0.296 nan 8.370 nan 0.000 0.470 97 F N 1.302 121.229 119.950 -0.038 0.000 2.128 97 F HA -0.034 4.493 4.527 0.001 0.000 0.295 97 F C 2.093 177.878 175.800 -0.026 0.000 1.100 97 F CA 0.985 58.961 58.000 -0.040 0.000 1.260 97 F CB -0.300 38.645 39.000 -0.091 0.000 1.009 97 F HN -0.159 nan 8.300 nan 0.000 0.476 98 I N -0.729 119.715 120.570 -0.209 0.000 2.315 98 I HA -0.277 3.893 4.170 0.001 0.000 0.248 98 I C 1.636 177.736 176.117 -0.028 0.000 1.117 98 I CA 1.380 62.515 61.300 -0.276 0.000 1.404 98 I CB -0.513 37.314 38.000 -0.288 0.000 1.071 98 I HN 0.065 nan 8.210 nan 0.000 0.419 99 F N 0.214 120.213 119.950 0.081 0.000 2.660 99 F HA 0.046 4.574 4.527 0.001 0.000 0.302 99 F C 2.465 178.285 175.800 0.032 0.000 1.103 99 F CA -0.191 57.852 58.000 0.072 0.000 1.340 99 F CB -0.089 38.980 39.000 0.116 0.000 1.048 99 F HN 0.087 nan 8.300 nan 0.000 0.551 100 S N 1.242 117.027 115.700 0.142 0.000 2.351 100 S HA -0.283 4.187 4.470 0.001 0.000 0.220 100 S C 2.280 176.926 174.600 0.076 0.000 1.035 100 S CA 1.202 59.457 58.200 0.091 0.000 1.031 100 S CB -0.720 62.500 63.200 0.033 0.000 0.928 100 S HN 0.291 nan 8.310 nan 0.000 0.433 101 A N 2.511 125.359 122.820 0.047 0.000 1.825 101 A HA 0.113 4.434 4.320 0.001 0.000 0.214 101 A C 1.035 178.652 177.584 0.055 0.000 1.206 101 A CA 1.049 53.111 52.037 0.042 0.000 0.609 101 A CB -0.492 18.523 19.000 0.024 0.000 0.851 101 A HN 0.799 nan 8.150 nan 0.000 0.445 102 E N -1.400 118.844 120.200 0.074 0.000 2.293 102 E HA 0.509 4.860 4.350 0.001 0.000 0.270 102 E C -1.554 175.077 176.600 0.051 0.000 0.879 102 E CA -0.683 55.749 56.400 0.053 0.000 0.756 102 E CB 1.758 31.482 29.700 0.040 0.000 1.208 102 E HN 0.039 nan 8.360 nan 0.000 0.428 103 T N 3.864 118.391 114.554 -0.045 0.000 2.753 103 T HA 0.301 4.651 4.350 0.001 0.000 0.297 103 T C -2.091 172.480 174.700 -0.215 0.000 0.981 103 T CA -1.325 60.630 62.100 -0.241 0.000 0.956 103 T CB 0.555 69.264 68.868 -0.265 0.000 0.936 103 T HN 0.322 nan 8.240 nan 0.000 0.463 104 P HA 0.179 nan 4.420 nan 0.000 0.269 104 P C 0.647 177.881 177.300 -0.111 0.000 1.209 104 P CA -0.528 62.505 63.100 -0.110 0.000 0.776 104 P CB 1.211 32.894 31.700 -0.028 0.000 0.876 105 R N 2.766 123.238 120.500 -0.046 0.000 2.100 105 R HA 0.057 4.398 4.340 0.001 0.000 0.220 105 R C 0.513 176.819 176.300 0.011 0.000 1.091 105 R CA 0.855 56.942 56.100 -0.021 0.000 0.986 105 R CB 0.187 30.480 30.300 -0.012 0.000 0.888 105 R HN 0.541 nan 8.270 nan 0.000 0.444 106 R N 0.537 121.047 120.500 0.017 0.000 2.513 106 R HA 0.395 4.736 4.340 0.001 0.000 0.301 106 R C -1.668 174.671 176.300 0.066 0.000 0.968 106 R CA -0.485 55.639 56.100 0.040 0.000 0.872 106 R CB 2.055 32.365 30.300 0.017 0.000 1.177 106 R HN -0.085 nan 8.270 nan 0.000 0.444 107 V N 6.007 125.987 119.914 0.109 0.000 2.604 107 V HA 0.432 4.552 4.120 0.001 0.000 0.305 107 V C -0.354 175.845 176.094 0.175 0.000 1.043 107 V CA -0.846 61.541 62.300 0.146 0.000 0.888 107 V CB 1.958 33.897 31.823 0.192 0.000 0.995 107 V HN 0.652 nan 8.190 nan 0.000 0.429 108 L N 3.665 124.992 121.223 0.174 0.000 2.272 108 L HA 0.537 4.878 4.340 0.001 0.000 0.289 108 L C -0.558 176.422 176.870 0.185 0.000 1.032 108 L CA -0.352 54.643 54.840 0.258 0.000 0.810 108 L CB 1.387 43.584 42.059 0.230 0.000 1.205 108 L HN 0.546 nan 8.230 nan 0.000 0.422 109 D N 4.634 125.134 120.400 0.167 0.000 2.454 109 D HA 0.258 4.899 4.640 0.001 0.000 0.225 109 D C -0.267 176.050 176.300 0.028 0.000 1.081 109 D CA -0.439 53.590 54.000 0.049 0.000 0.864 109 D CB 0.909 41.754 40.800 0.074 0.000 1.040 109 D HN 0.137 nan 8.370 nan 0.000 0.517 110 I N 2.553 123.139 120.570 0.026 0.000 2.379 110 I HA 0.253 4.424 4.170 0.001 0.000 0.290 110 I C 1.154 177.274 176.117 0.005 0.000 1.063 110 I CA -0.595 60.730 61.300 0.041 0.000 1.351 110 I CB -0.165 37.879 38.000 0.072 0.000 1.410 110 I HN 0.592 nan 8.210 nan 0.000 0.505 111 A N 4.561 127.381 122.820 0.000 0.000 2.734 111 A HA -0.209 4.111 4.320 0.001 0.000 0.296 111 A C 1.581 179.180 177.584 0.025 0.000 1.474 111 A CA 0.667 52.718 52.037 0.023 0.000 0.735 111 A CB -2.076 16.943 19.000 0.031 0.000 1.062 111 A HN 1.084 nan 8.150 nan 0.000 0.463 112 C N -1.256 118.062 119.300 0.030 0.000 2.410 112 C HA 0.372 4.833 4.460 0.001 0.000 0.281 112 C C 2.631 177.615 174.990 -0.011 0.000 1.318 112 C CA 0.834 59.873 59.018 0.035 0.000 1.776 112 C CB -1.702 26.098 27.740 0.101 0.000 1.942 112 C HN 2.752 nan 8.230 nan 0.000 0.508 113 G N 1.304 110.086 108.800 -0.030 0.000 2.614 113 G HA2 -0.313 3.647 3.960 0.001 0.000 0.303 113 G HA3 -0.313 3.647 3.960 0.001 0.000 0.303 113 G C 0.287 175.032 174.900 -0.259 0.000 1.270 113 G CA 0.607 45.558 45.100 -0.249 0.000 0.988 113 G HN 0.768 nan 8.290 nan 0.000 0.551 114 L N 1.217 122.196 121.223 -0.407 0.000 2.667 114 L HA 0.192 4.532 4.340 0.001 0.000 0.232 114 L C 2.266 179.069 176.870 -0.112 0.000 1.138 114 L CA 0.721 55.427 54.840 -0.224 0.000 0.921 114 L CB -0.167 41.775 42.059 -0.196 0.000 1.180 114 L HN 0.614 nan 8.230 nan 0.000 0.487 115 N N 1.468 120.133 118.700 -0.058 0.000 2.192 115 N HA -0.162 4.579 4.740 0.001 0.000 0.188 115 N C -0.907 174.661 175.510 0.097 0.000 1.013 115 N CA 1.489 54.579 53.050 0.067 0.000 0.863 115 N CB -0.353 38.215 38.487 0.136 0.000 0.990 115 N HN 0.086 nan 8.380 nan 0.000 0.430 116 P HA -0.136 nan 4.420 nan 0.000 0.218 116 P C 1.113 178.525 177.300 0.186 0.000 1.146 116 P CA 0.950 64.157 63.100 0.178 0.000 0.813 116 P CB -0.019 31.707 31.700 0.043 0.000 0.778 117 L N -1.485 119.754 121.223 0.027 0.000 2.131 117 L HA -0.167 4.173 4.340 0.001 0.000 0.210 117 L C 2.376 179.250 176.870 0.006 0.000 1.092 117 L CA 1.483 56.307 54.840 -0.027 0.000 0.759 117 L CB -1.046 40.926 42.059 -0.144 0.000 0.903 117 L HN -0.018 nan 8.230 nan 0.000 0.435 118 A N -0.096 122.742 122.820 0.031 0.000 1.968 118 A HA -0.062 4.259 4.320 0.001 0.000 0.217 118 A C 2.231 179.765 177.584 -0.082 0.000 1.169 118 A CA 0.941 52.990 52.037 0.019 0.000 0.638 118 A CB -0.427 18.657 19.000 0.140 0.000 0.812 118 A HN 0.349 nan 8.150 nan 0.000 0.446 119 L N -1.956 119.256 121.223 -0.018 0.000 2.093 119 L HA -0.156 4.184 4.340 0.001 0.000 0.208 119 L C 2.561 179.401 176.870 -0.051 0.000 1.085 119 L CA 1.541 56.383 54.840 0.003 0.000 0.755 119 L CB -0.690 41.522 42.059 0.255 0.000 0.904 119 L HN 0.588 nan 8.230 nan 0.000 0.435 120 Y N 1.569 121.637 120.300 -0.385 0.000 2.097 120 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 120 Y C 2.418 178.045 175.900 -0.455 0.000 1.152 120 Y CA 1.627 59.180 58.100 -0.912 0.000 1.136 120 Y CB -0.265 37.445 38.460 -1.251 0.000 0.975 120 Y HN 0.170 nan 8.280 nan 0.000 0.498 121 E N -0.320 119.626 120.200 -0.423 0.000 2.401 121 E HA -0.155 4.196 4.350 0.001 0.000 0.199 121 E C 1.636 178.064 176.600 -0.286 0.000 1.023 121 E CA 0.315 56.486 56.400 -0.381 0.000 0.859 121 E CB -0.026 29.591 29.700 -0.138 0.000 0.780 121 E HN 0.341 nan 8.360 nan 0.000 0.523 122 R N -0.245 120.111 120.500 -0.239 0.000 2.317 122 R HA 0.047 4.388 4.340 0.001 0.000 0.208 122 R C 0.940 177.150 176.300 -0.150 0.000 0.914 122 R CA 0.502 56.526 56.100 -0.127 0.000 1.060 122 R CB 0.432 30.697 30.300 -0.058 0.000 1.015 122 R HN 0.271 nan 8.270 nan 0.000 0.498 123 G N 1.609 110.249 108.800 -0.267 0.000 2.160 123 G HA2 -0.235 3.726 3.960 0.001 0.000 0.251 123 G HA3 -0.235 3.726 3.960 0.001 0.000 0.251 123 G C 0.226 175.072 174.900 -0.088 0.000 1.008 123 G CA -0.133 44.837 45.100 -0.218 0.000 0.724 123 G HN 0.173 nan 8.290 nan 0.000 0.514 124 I N 0.958 121.520 120.570 -0.014 0.000 2.587 124 I HA 0.293 4.463 4.170 0.001 0.000 0.284 124 I C 1.868 178.186 176.117 0.335 0.000 1.134 124 I CA 0.571 61.937 61.300 0.111 0.000 1.410 124 I CB 0.320 38.430 38.000 0.184 0.000 1.392 124 I HN 0.237 nan 8.210 nan 0.000 0.545 125 A N 5.448 128.392 122.820 0.207 0.000 1.877 125 A HA -0.076 4.244 4.320 0.001 0.000 0.216 125 A C 1.282 179.006 177.584 0.234 0.000 1.186 125 A CA 1.233 53.413 52.037 0.238 0.000 0.620 125 A CB -0.043 19.021 19.000 0.108 0.000 0.822 125 A HN 0.630 nan 8.150 nan 0.000 0.443 126 S N -1.230 114.554 115.700 0.140 0.000 2.561 126 S HA 0.585 5.055 4.470 0.001 0.000 0.303 126 S C -1.253 173.377 174.600 0.049 0.000 1.110 126 S CA -0.531 57.687 58.200 0.029 0.000 1.034 126 S CB 1.369 64.573 63.200 0.008 0.000 1.010 126 S HN 0.345 nan 8.310 nan 0.000 0.482 127 V N 4.994 124.877 119.914 -0.052 0.000 2.760 127 V HA 0.618 4.739 4.120 0.001 0.000 0.309 127 V C -1.217 174.868 176.094 -0.014 0.000 1.077 127 V CA -0.731 61.607 62.300 0.064 0.000 0.910 127 V CB 1.909 33.858 31.823 0.210 0.000 1.008 127 V HN 0.940 nan 8.190 nan 0.000 0.424 128 W N 3.598 124.822 121.300 -0.127 0.000 2.683 128 W HA 0.784 5.444 4.660 0.000 0.000 0.329 128 W C -0.002 176.455 176.519 -0.104 0.000 1.037 128 W CA -0.388 56.815 57.345 -0.235 0.000 1.232 128 W CB 1.858 31.209 29.460 -0.181 0.000 1.390 128 W HN 0.782 nan 8.180 nan 0.000 0.465 129 G N 3.300 111.678 108.800 -0.703 0.000 2.524 129 G HA2 0.652 4.612 3.960 0.001 0.000 0.310 129 G HA3 0.652 4.612 3.960 0.001 0.000 0.310 129 G C -1.396 172.896 174.900 -1.014 0.000 1.279 129 G CA -0.733 44.076 45.100 -0.484 0.000 0.974 129 G HN 1.031 nan 8.290 nan 0.000 0.484 130 C N 0.611 119.434 119.300 -0.795 0.000 2.712 130 C HA 0.949 5.409 4.460 0.001 0.000 0.308 130 C C -0.962 173.849 174.990 -0.299 0.000 1.201 130 C CA -0.914 57.613 59.018 -0.818 0.000 1.554 130 C CB 1.841 29.140 27.740 -0.736 0.000 2.117 130 C HN 0.789 nan 8.230 nan 0.000 0.480 131 D N 0.152 120.407 120.400 -0.241 0.000 2.692 131 D HA 0.387 5.027 4.640 0.001 0.000 0.303 131 D C 0.041 176.401 176.300 0.100 0.000 1.278 131 D CA -0.395 53.650 54.000 0.074 0.000 0.852 131 D CB 1.828 42.809 40.800 0.301 0.000 1.375 131 D HN 0.796 nan 8.370 nan 0.000 0.453 132 I N -1.008 119.656 120.570 0.157 0.000 3.928 132 I HA 0.310 4.481 4.170 0.001 0.000 0.335 132 I C 0.213 176.446 176.117 0.194 0.000 1.325 132 I CA -0.031 61.350 61.300 0.135 0.000 1.107 132 I CB 0.192 38.245 38.000 0.087 0.000 1.014 132 I HN 0.046 nan 8.210 nan 0.000 0.400 133 H N 2.347 121.531 119.070 0.191 0.000 2.646 133 H HA 0.275 4.831 4.556 0.001 0.000 0.328 133 H C 0.538 175.965 175.328 0.165 0.000 0.998 133 H CA -0.350 55.788 56.048 0.149 0.000 1.225 133 H CB 1.935 31.760 29.762 0.105 0.000 1.457 133 H HN 0.133 nan 8.280 nan 0.000 0.505 134 Q N 3.356 123.346 119.800 0.316 0.000 2.226 134 Q HA -0.037 4.303 4.340 0.001 0.000 0.204 134 Q C 1.876 177.964 176.000 0.147 0.000 0.975 134 Q CA 1.817 57.771 55.803 0.253 0.000 0.866 134 Q CB -0.358 28.478 28.738 0.163 0.000 0.915 134 Q HN 0.952 nan 8.270 nan 0.000 0.440 135 G N 0.252 109.300 108.800 0.414 0.000 2.450 135 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 135 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 135 G C 1.259 176.078 174.900 -0.135 0.000 1.130 135 G CA 0.999 46.158 45.100 0.098 0.000 0.760 135 G HN 0.416 nan 8.290 nan 0.000 0.557 136 L N 0.525 121.625 121.223 -0.205 0.000 2.027 136 L HA 0.061 4.401 4.340 0.001 0.000 0.206 136 L C 3.171 179.697 176.870 -0.573 0.000 1.074 136 L CA 1.070 55.712 54.840 -0.330 0.000 0.745 136 L CB -0.701 41.215 42.059 -0.238 0.000 0.898 136 L HN 0.292 nan 8.230 nan 0.000 0.433 137 G N -0.519 107.626 108.800 -1.093 0.000 2.408 137 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 137 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 137 G C 1.098 175.791 174.900 -0.346 0.000 1.150 137 G CA 0.645 45.068 45.100 -1.129 0.000 0.776 137 G HN 0.278 nan 8.290 nan 0.000 0.542 138 D N 0.086 120.351 120.400 -0.225 0.000 2.263 138 D HA -0.065 4.575 4.640 0.001 0.000 0.208 138 D C 2.576 178.828 176.300 -0.080 0.000 0.971 138 D CA 0.402 54.350 54.000 -0.086 0.000 0.867 138 D CB 0.065 40.841 40.800 -0.040 0.000 0.929 138 D HN 0.257 nan 8.370 nan 0.000 0.492 139 V N 0.362 120.196 119.914 -0.134 0.000 2.426 139 V HA -0.070 4.051 4.120 0.001 0.000 0.242 139 V C 2.341 178.372 176.094 -0.104 0.000 1.036 139 V CA 0.741 62.970 62.300 -0.117 0.000 1.044 139 V CB -0.022 31.712 31.823 -0.149 0.000 0.688 139 V HN 0.127 nan 8.190 nan 0.000 0.462 140 I N -0.216 120.265 120.570 -0.148 0.000 2.277 140 I HA -0.150 4.020 4.170 0.001 0.000 0.243 140 I C 2.543 178.671 176.117 0.019 0.000 1.094 140 I CA 1.440 62.648 61.300 -0.153 0.000 1.393 140 I CB -0.799 36.928 38.000 -0.454 0.000 1.078 140 I HN 0.254 nan 8.210 nan 0.000 0.417 141 T N 2.230 116.857 114.554 0.122 0.000 2.624 141 T HA -0.128 4.223 4.350 0.001 0.000 0.268 141 T C -0.394 174.394 174.700 0.146 0.000 1.041 141 T CA 1.956 64.192 62.100 0.226 0.000 1.159 141 T CB -1.552 67.428 68.868 0.186 0.000 0.863 141 T HN 0.317 nan 8.240 nan 0.000 0.434 142 P HA -0.093 nan 4.420 nan 0.000 0.218 142 P C 1.417 178.776 177.300 0.099 0.000 1.149 142 P CA 1.015 64.163 63.100 0.082 0.000 0.817 142 P CB -0.210 31.527 31.700 0.061 0.000 0.785 143 F N 1.714 121.641 119.950 -0.038 0.000 2.113 143 F HA -0.032 4.496 4.527 0.001 0.000 0.297 143 F C 2.416 178.179 175.800 -0.062 0.000 1.103 143 F CA 1.478 59.428 58.000 -0.082 0.000 1.248 143 F CB -1.041 37.876 39.000 -0.139 0.000 0.999 143 F HN -0.087 nan 8.300 nan 0.000 0.475 144 A N 0.988 123.820 122.820 0.021 0.000 1.908 144 A HA -0.182 4.138 4.320 0.001 0.000 0.218 144 A C 2.348 179.934 177.584 0.003 0.000 1.181 144 A CA 1.521 53.609 52.037 0.086 0.000 0.627 144 A CB -0.612 18.579 19.000 0.318 0.000 0.818 144 A HN 0.339 nan 8.150 nan 0.000 0.445 145 R N -0.250 120.258 120.500 0.013 0.000 2.073 145 R HA -0.168 4.173 4.340 0.001 0.000 0.234 145 R C 2.153 178.424 176.300 -0.049 0.000 1.134 145 R CA 1.639 57.741 56.100 0.003 0.000 0.952 145 R CB -0.943 29.370 30.300 0.021 0.000 0.850 145 R HN 0.876 nan 8.270 nan 0.000 0.433 146 E N 0.949 121.086 120.200 -0.105 0.000 2.085 146 E HA -0.168 4.182 4.350 0.001 0.000 0.194 146 E C 1.039 177.531 176.600 -0.180 0.000 0.994 146 E CA 1.168 57.489 56.400 -0.130 0.000 0.801 146 E CB 0.192 29.806 29.700 -0.143 0.000 0.743 146 E HN 0.018 nan 8.360 nan 0.000 0.453 147 K N 0.648 120.856 120.400 -0.319 0.000 2.487 147 K HA -0.027 4.294 4.320 0.001 0.000 0.192 147 K C 0.017 176.591 176.600 -0.044 0.000 1.027 147 K CA 0.391 56.512 56.287 -0.277 0.000 1.054 147 K CB 0.099 32.199 32.500 -0.668 0.000 0.824 147 K HN 0.220 nan 8.250 nan 0.000 0.510 148 D N -0.025 120.371 120.400 -0.006 0.000 2.772 148 D HA -0.205 4.435 4.640 0.001 0.000 0.233 148 D C -1.015 175.391 176.300 0.176 0.000 1.143 148 D CA 0.633 54.672 54.000 0.065 0.000 0.700 148 D CB -0.719 40.112 40.800 0.051 0.000 1.076 148 D HN 0.274 nan 8.370 nan 0.000 0.430 149 W N 1.727 123.004 121.300 -0.038 0.000 2.390 149 W HA 0.358 5.018 4.660 0.000 0.000 0.312 149 W C 0.105 176.680 176.519 0.094 0.000 1.123 149 W CA -1.082 56.291 57.345 0.046 0.000 1.202 149 W CB 0.692 30.158 29.460 0.010 0.000 1.251 149 W HN -0.124 nan 8.180 nan 0.000 0.511 150 D N 5.973 126.296 120.400 -0.129 0.000 2.541 150 D HA 0.018 4.658 4.640 0.001 0.000 0.231 150 D C -1.247 174.722 176.300 -0.552 0.000 1.163 150 D CA 0.177 54.028 54.000 -0.248 0.000 1.077 150 D CB -0.998 39.739 40.800 -0.106 0.000 1.110 150 D HN 0.131 nan 8.370 nan 0.000 0.499 151 F N 1.731 121.261 119.950 -0.701 0.000 2.520 151 F HA 0.574 5.102 4.527 0.000 0.000 0.322 151 F C -0.890 174.736 175.800 -0.290 0.000 1.103 151 F CA -0.525 57.040 58.000 -0.725 0.000 0.926 151 F CB 1.931 40.309 39.000 -1.036 0.000 1.154 151 F HN -0.080 nan 8.300 nan 0.000 0.453 152 T N 6.704 120.476 114.554 -1.303 0.000 2.886 152 T HA 0.422 4.772 4.350 0.001 0.000 0.292 152 T C -1.765 172.191 174.700 -1.239 0.000 1.012 152 T CA -0.350 61.221 62.100 -0.882 0.000 0.982 152 T CB 1.186 69.883 68.868 -0.286 0.000 1.018 152 T HN 0.479 nan 8.240 nan 0.000 0.451 153 F N 2.538 121.974 119.950 -0.856 0.000 2.469 153 F HA 0.755 5.283 4.527 0.000 0.000 0.332 153 F C -0.636 174.919 175.800 -0.409 0.000 1.103 153 F CA -0.891 56.749 58.000 -0.600 0.000 0.979 153 F CB 1.002 39.921 39.000 -0.135 0.000 1.137 153 F HN 0.650 nan 8.300 nan 0.000 0.463 154 A N 6.066 128.038 122.820 -1.414 0.000 2.343 154 A HA 0.601 4.922 4.320 0.001 0.000 0.308 154 A C -1.865 175.053 177.584 -1.111 0.000 1.092 154 A CA -0.703 50.790 52.037 -0.907 0.000 0.751 154 A CB 1.096 19.820 19.000 -0.461 0.000 1.203 154 A HN 0.793 nan 8.150 nan 0.000 0.452 155 L N 2.310 123.199 121.223 -0.557 0.000 2.385 155 L HA 0.423 4.764 4.340 0.001 0.000 0.285 155 L C 0.105 176.873 176.870 -0.171 0.000 1.125 155 L CA 0.852 55.533 54.840 -0.264 0.000 0.890 155 L CB -0.073 41.993 42.059 0.011 0.000 1.251 155 L HN 0.766 nan 8.230 nan 0.000 0.445 156 Q N 3.015 122.706 119.800 -0.181 0.000 2.284 156 Q HA 0.250 4.591 4.340 0.001 0.000 0.269 156 Q C -1.639 174.341 176.000 -0.032 0.000 1.026 156 Q CA -0.720 55.038 55.803 -0.075 0.000 0.831 156 Q CB 1.797 30.513 28.738 -0.038 0.000 1.322 156 Q HN 0.550 nan 8.270 nan 0.000 0.419 157 D N 3.373 123.772 120.400 -0.002 0.000 2.313 157 D HA 0.099 4.739 4.640 0.001 0.000 0.239 157 D C 1.132 177.447 176.300 0.025 0.000 1.142 157 D CA -0.161 53.847 54.000 0.014 0.000 0.847 157 D CB 1.804 42.611 40.800 0.013 0.000 1.082 157 D HN 0.519 nan 8.370 nan 0.000 0.480 158 V N 2.722 122.657 119.914 0.035 0.000 3.078 158 V HA -0.095 4.026 4.120 0.001 0.000 0.265 158 V C 1.914 178.034 176.094 0.043 0.000 1.122 158 V CA 0.867 63.197 62.300 0.049 0.000 1.141 158 V CB -0.691 31.168 31.823 0.060 0.000 0.735 158 V HN 0.532 nan 8.190 nan 0.000 0.498 159 L N -1.027 120.217 121.223 0.035 0.000 2.492 159 L HA 0.060 4.400 4.340 0.001 0.000 0.223 159 L C 2.184 179.070 176.870 0.026 0.000 1.132 159 L CA 0.650 55.510 54.840 0.033 0.000 0.850 159 L CB -0.267 41.810 42.059 0.031 0.000 0.966 159 L HN 0.413 nan 8.230 nan 0.000 0.454 160 C N -0.623 118.690 119.300 0.022 0.000 2.689 160 C HA 0.529 4.989 4.460 0.001 0.000 0.336 160 C C 1.126 176.125 174.990 0.015 0.000 1.304 160 C CA -0.199 58.827 59.018 0.014 0.000 1.860 160 C CB 0.077 27.821 27.740 0.008 0.000 2.405 160 C HN 0.418 nan 8.230 nan 0.000 0.557 161 A N 1.770 124.603 122.820 0.021 0.000 2.466 161 A HA 0.631 4.952 4.320 0.001 0.000 0.284 161 A C -2.954 174.650 177.584 0.034 0.000 1.049 161 A CA -0.755 51.295 52.037 0.021 0.000 0.760 161 A CB 0.786 19.796 19.000 0.017 0.000 1.274 161 A HN 0.131 nan 8.150 nan 0.000 0.412 162 P HA 0.329 nan 4.420 nan 0.000 0.272 162 P C -2.725 174.592 177.300 0.029 0.000 1.230 162 P CA -1.193 61.929 63.100 0.036 0.000 0.788 162 P CB -0.192 31.523 31.700 0.024 0.000 0.949 163 P HA 0.049 nan 4.420 nan 0.000 0.267 163 P C 0.370 177.569 177.300 -0.168 0.000 1.209 163 P CA 0.468 63.558 63.100 -0.017 0.000 0.763 163 P CB 0.072 31.810 31.700 0.063 0.000 0.816 164 A N 3.490 126.142 122.820 -0.280 0.000 2.147 164 A HA 0.027 4.347 4.320 0.001 0.000 0.211 164 A C 0.856 178.225 177.584 -0.358 0.000 1.160 164 A CA 0.411 52.295 52.037 -0.255 0.000 0.781 164 A CB -0.281 18.605 19.000 -0.189 0.000 0.842 164 A HN 0.400 nan 8.150 nan 0.000 0.475 165 E N 0.252 120.074 120.200 -0.631 0.000 2.408 165 E HA 0.460 4.810 4.350 0.001 0.000 0.259 165 E C 0.001 176.383 176.600 -0.363 0.000 1.110 165 E CA 0.335 56.359 56.400 -0.628 0.000 0.929 165 E CB 0.721 29.749 29.700 -1.120 0.000 0.971 165 E HN 0.326 nan 8.360 nan 0.000 0.438 166 A N 0.469 123.133 122.820 -0.260 0.000 2.337 166 A HA 0.803 5.124 4.320 0.001 0.000 0.331 166 A C 0.121 177.638 177.584 -0.112 0.000 1.137 166 A CA 0.192 52.139 52.037 -0.150 0.000 0.807 166 A CB 1.704 20.635 19.000 -0.115 0.000 1.250 166 A HN 0.538 nan 8.150 nan 0.000 0.468 167 G N -0.755 108.011 108.800 -0.056 0.000 2.600 167 G HA2 0.477 4.437 3.960 0.001 0.000 0.293 167 G HA3 0.477 4.437 3.960 0.001 0.000 0.293 167 G C -0.696 174.208 174.900 0.007 0.000 1.408 167 G CA -0.309 44.781 45.100 -0.017 0.000 0.782 167 G HN 0.413 nan 8.290 nan 0.000 0.482 168 D N -1.210 119.204 120.400 0.024 0.000 2.240 168 D HA 0.104 4.744 4.640 0.001 0.000 0.206 168 D C 0.342 176.680 176.300 0.063 0.000 0.963 168 D CA 0.915 54.934 54.000 0.033 0.000 0.863 168 D CB 0.814 41.628 40.800 0.023 0.000 0.973 168 D HN 0.143 nan 8.370 nan 0.000 0.501 169 L N -0.230 121.045 121.223 0.086 0.000 2.472 169 L HA 0.591 4.931 4.340 0.001 0.000 0.260 169 L C -1.930 175.015 176.870 0.124 0.000 0.963 169 L CA -0.804 54.111 54.840 0.125 0.000 0.829 169 L CB 2.161 44.327 42.059 0.179 0.000 1.348 169 L HN -0.148 nan 8.230 nan 0.000 0.408 170 A N 4.933 127.827 122.820 0.122 0.000 2.342 170 A HA 0.827 5.148 4.320 0.001 0.000 0.323 170 A C -1.474 176.147 177.584 0.063 0.000 1.125 170 A CA -0.554 51.544 52.037 0.101 0.000 0.785 170 A CB 1.002 20.064 19.000 0.104 0.000 1.221 170 A HN 0.689 nan 8.150 nan 0.000 0.463 171 L N 2.398 123.601 121.223 -0.034 0.000 2.296 171 L HA 0.518 4.858 4.340 0.001 0.000 0.286 171 L C -1.186 175.538 176.870 -0.242 0.000 1.023 171 L CA -0.470 54.205 54.840 -0.276 0.000 0.812 171 L CB 1.512 43.194 42.059 -0.630 0.000 1.223 171 L HN 0.603 nan 8.230 nan 0.000 0.421 172 I N 3.507 124.003 120.570 -0.124 0.000 2.782 172 I HA 0.282 4.452 4.170 0.001 0.000 0.279 172 I C -0.490 175.705 176.117 0.130 0.000 1.247 172 I CA 0.193 61.480 61.300 -0.021 0.000 1.062 172 I CB 0.176 38.177 38.000 0.002 0.000 1.421 172 I HN 0.307 nan 8.210 nan 0.000 0.558 173 F N 4.118 124.021 119.950 -0.077 0.000 2.411 173 F HA 0.325 4.853 4.527 0.001 0.000 0.355 173 F C 0.953 176.674 175.800 -0.132 0.000 1.117 173 F CA -1.250 56.682 58.000 -0.114 0.000 1.139 173 F CB 0.959 39.928 39.000 -0.053 0.000 1.120 173 F HN 0.331 nan 8.300 nan 0.000 0.493 174 K N 2.304 122.683 120.400 -0.036 0.000 3.077 174 K HA -0.247 4.073 4.320 0.001 0.000 0.264 174 K C 0.063 176.618 176.600 -0.075 0.000 1.008 174 K CA 0.130 56.364 56.287 -0.089 0.000 0.740 174 K CB -1.063 31.435 32.500 -0.003 0.000 1.273 174 K HN 0.517 nan 8.250 nan 0.000 0.477 175 L N -1.322 119.825 121.223 -0.127 0.000 2.663 175 L HA 0.212 4.552 4.340 0.001 0.000 0.218 175 L C 1.470 178.283 176.870 -0.095 0.000 1.043 175 L CA 0.431 55.227 54.840 -0.074 0.000 0.876 175 L CB 0.177 42.219 42.059 -0.029 0.000 1.263 175 L HN 0.276 nan 8.230 nan 0.000 0.486 176 L N 0.728 121.856 121.223 -0.159 0.000 2.043 176 L HA -0.154 4.186 4.340 0.001 0.000 0.212 176 L C -0.370 176.435 176.870 -0.108 0.000 1.075 176 L CA 1.571 56.371 54.840 -0.067 0.000 0.752 176 L CB -2.047 40.028 42.059 0.028 0.000 0.891 176 L HN 0.264 nan 8.230 nan 0.000 0.432 177 P HA -0.170 nan 4.420 nan 0.000 0.215 177 P C 1.988 179.238 177.300 -0.084 0.000 1.157 177 P CA 1.335 64.320 63.100 -0.192 0.000 0.868 177 P CB 0.073 31.634 31.700 -0.233 0.000 0.788 178 L N -1.631 119.561 121.223 -0.052 0.000 2.017 178 L HA -0.164 4.176 4.340 0.001 0.000 0.208 178 L C 2.502 179.369 176.870 -0.004 0.000 1.073 178 L CA 1.363 56.196 54.840 -0.012 0.000 0.745 178 L CB -1.073 40.988 42.059 0.003 0.000 0.894 178 L HN -0.037 nan 8.230 nan 0.000 0.432 179 L N -0.395 120.826 121.223 -0.002 0.000 2.017 179 L HA -0.217 4.123 4.340 0.001 0.000 0.208 179 L C 2.658 179.543 176.870 0.025 0.000 1.073 179 L CA 1.158 56.011 54.840 0.021 0.000 0.745 179 L CB -0.468 41.615 42.059 0.040 0.000 0.894 179 L HN 0.245 nan 8.230 nan 0.000 0.432 180 E N 0.614 120.818 120.200 0.006 0.000 2.118 180 E HA -0.263 4.087 4.350 0.001 0.000 0.195 180 E C 2.239 178.836 176.600 -0.004 0.000 0.992 180 E CA 1.359 57.763 56.400 0.006 0.000 0.804 180 E CB -0.091 29.544 29.700 -0.108 0.000 0.741 180 E HN 0.198 nan 8.360 nan 0.000 0.458 181 R N -0.169 120.319 120.500 -0.019 0.000 2.148 181 R HA -0.107 4.234 4.340 0.001 0.000 0.223 181 R C 1.880 178.187 176.300 0.011 0.000 1.088 181 R CA 1.448 57.545 56.100 -0.005 0.000 0.985 181 R CB -0.047 30.251 30.300 -0.003 0.000 0.880 181 R HN 0.067 nan 8.270 nan 0.000 0.451 182 E N 0.120 120.330 120.200 0.016 0.000 2.112 182 E HA -0.056 4.295 4.350 0.001 0.000 0.190 182 E C -0.170 176.446 176.600 0.027 0.000 0.979 182 E CA 0.824 57.237 56.400 0.022 0.000 0.814 182 E CB 0.426 30.140 29.700 0.023 0.000 0.762 182 E HN 0.228 nan 8.360 nan 0.000 0.460 183 Q N -0.416 119.404 119.800 0.034 0.000 2.334 183 Q HA 0.455 4.796 4.340 0.001 0.000 0.249 183 Q C -1.639 174.396 176.000 0.059 0.000 0.909 183 Q CA -0.490 55.339 55.803 0.043 0.000 0.823 183 Q CB 1.367 30.131 28.738 0.043 0.000 1.353 183 Q HN 0.198 nan 8.270 nan 0.000 0.433 184 A N 1.826 124.683 122.820 0.061 0.000 2.546 184 A HA 0.455 4.776 4.320 0.001 0.000 0.243 184 A C 1.286 178.933 177.584 0.104 0.000 1.063 184 A CA 1.302 53.390 52.037 0.086 0.000 0.757 184 A CB -0.393 18.652 19.000 0.076 0.000 0.991 184 A HN 1.535 nan 8.150 nan 0.000 0.503 185 G N 1.272 110.163 108.800 0.152 0.000 2.205 185 G HA2 -0.307 3.654 3.960 0.001 0.000 0.261 185 G HA3 -0.307 3.654 3.960 0.001 0.000 0.261 185 G C 1.377 176.358 174.900 0.136 0.000 0.980 185 G CA 1.293 46.482 45.100 0.149 0.000 0.632 185 G HN 2.105 nan 8.290 nan 0.000 0.533 186 S N 0.132 115.908 115.700 0.126 0.000 2.428 186 S HA 0.385 4.855 4.470 0.001 0.000 0.230 186 S C 2.570 177.249 174.600 0.131 0.000 1.014 186 S CA 1.488 59.752 58.200 0.106 0.000 0.957 186 S CB -0.265 62.984 63.200 0.081 0.000 0.784 186 S HN 1.720 nan 8.310 nan 0.000 0.499 187 A N 2.686 125.623 122.820 0.195 0.000 1.858 187 A HA 0.058 4.378 4.320 0.001 0.000 0.216 187 A C 2.354 180.057 177.584 0.199 0.000 1.190 187 A CA 1.774 53.958 52.037 0.245 0.000 0.617 187 A CB -0.675 18.603 19.000 0.463 0.000 0.827 187 A HN 0.493 nan 8.150 nan 0.000 0.443 188 M N -0.335 119.369 119.600 0.173 0.000 2.229 188 M HA -0.025 4.455 4.480 0.001 0.000 0.264 188 M C 2.432 178.770 176.300 0.064 0.000 1.063 188 M CA 1.292 56.617 55.300 0.042 0.000 1.114 188 M CB -1.593 30.986 32.600 -0.036 0.000 1.387 188 M HN 0.495 nan 8.290 nan 0.000 0.420 189 A N 0.385 123.258 122.820 0.088 0.000 1.902 189 A HA -0.153 4.167 4.320 0.001 0.000 0.217 189 A C 2.232 179.871 177.584 0.091 0.000 1.181 189 A CA 1.380 53.468 52.037 0.085 0.000 0.623 189 A CB -0.881 18.165 19.000 0.076 0.000 0.818 189 A HN 0.425 nan 8.150 nan 0.000 0.443 190 L N 0.008 121.286 121.223 0.091 0.000 2.017 190 L HA -0.129 4.212 4.340 0.001 0.000 0.208 190 L C 2.273 179.205 176.870 0.104 0.000 1.073 190 L CA 1.795 56.688 54.840 0.089 0.000 0.745 190 L CB -0.571 41.539 42.059 0.085 0.000 0.894 190 L HN 0.405 nan 8.230 nan 0.000 0.432 191 L N -0.848 120.433 121.223 0.097 0.000 2.042 191 L HA -0.270 4.071 4.340 0.001 0.000 0.210 191 L C 2.665 179.721 176.870 0.310 0.000 1.076 191 L CA 1.635 56.546 54.840 0.118 0.000 0.749 191 L CB -0.755 41.229 42.059 -0.125 0.000 0.893 191 L HN 0.445 nan 8.230 nan 0.000 0.432 192 Q N -0.363 119.613 119.800 0.294 0.000 2.226 192 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 192 Q C 2.348 178.439 176.000 0.151 0.000 0.975 192 Q CA 1.730 57.707 55.803 0.291 0.000 0.866 192 Q CB -0.101 28.755 28.738 0.197 0.000 0.915 192 Q HN 0.609 nan 8.270 nan 0.000 0.440 193 S N -0.156 115.614 115.700 0.117 0.000 2.527 193 S HA 0.045 4.516 4.470 0.001 0.000 0.222 193 S C 0.797 175.428 174.600 0.051 0.000 0.985 193 S CA -0.164 58.075 58.200 0.065 0.000 0.921 193 S CB -0.164 63.067 63.200 0.052 0.000 0.772 193 S HN 0.162 nan 8.310 nan 0.000 0.529 194 L N 2.855 124.130 121.223 0.087 0.000 2.410 194 L HA 0.278 4.618 4.340 0.001 0.000 0.273 194 L C 0.570 177.462 176.870 0.037 0.000 1.152 194 L CA -0.432 54.448 54.840 0.065 0.000 0.855 194 L CB 0.039 42.163 42.059 0.109 0.000 1.129 194 L HN 0.141 nan 8.230 nan 0.000 0.463 195 N N 2.724 121.416 118.700 -0.012 0.000 3.331 195 N HA 0.089 4.829 4.740 0.001 0.000 0.303 195 N C -0.773 174.726 175.510 -0.020 0.000 1.326 195 N CA -0.112 52.919 53.050 -0.032 0.000 1.207 195 N CB 0.032 38.475 38.487 -0.073 0.000 1.477 195 N HN 0.744 nan 8.380 nan 0.000 0.541 196 T N -2.266 112.298 114.554 0.016 0.000 2.916 196 T HA 0.441 4.791 4.350 0.001 0.000 0.305 196 T C -2.267 172.459 174.700 0.042 0.000 1.119 196 T CA -1.289 60.829 62.100 0.031 0.000 1.008 196 T CB 2.536 71.440 68.868 0.060 0.000 1.129 196 T HN -0.085 nan 8.240 nan 0.000 0.480 197 P HA 0.160 nan 4.420 nan 0.000 0.231 197 P C 0.106 177.448 177.300 0.070 0.000 1.168 197 P CA 0.155 63.273 63.100 0.030 0.000 0.779 197 P CB 0.524 32.234 31.700 0.016 0.000 0.844 198 R N -0.785 119.775 120.500 0.100 0.000 2.808 198 R HA 0.755 5.095 4.340 0.001 0.000 0.272 198 R C -0.409 175.989 176.300 0.164 0.000 0.995 198 R CA -0.762 55.420 56.100 0.137 0.000 0.917 198 R CB 2.089 32.459 30.300 0.117 0.000 1.217 198 R HN -0.050 nan 8.270 nan 0.000 0.471 199 M N 0.606 120.321 119.600 0.193 0.000 2.520 199 M HA 0.525 5.005 4.480 0.001 0.000 0.283 199 M C -1.524 174.898 176.300 0.203 0.000 1.237 199 M CA -0.657 54.757 55.300 0.191 0.000 0.885 199 M CB 2.766 35.488 32.600 0.203 0.000 1.727 199 M HN 0.700 nan 8.290 nan 0.000 0.468 200 A N 1.896 124.841 122.820 0.208 0.000 2.311 200 A HA 0.805 5.126 4.320 0.001 0.000 0.306 200 A C -1.215 176.552 177.584 0.304 0.000 1.189 200 A CA -0.641 51.563 52.037 0.279 0.000 0.791 200 A CB 0.820 20.036 19.000 0.360 0.000 1.172 200 A HN 0.561 nan 8.150 nan 0.000 0.481 201 V N 2.558 122.605 119.914 0.222 0.000 2.459 201 V HA 0.740 4.861 4.120 0.001 0.000 0.295 201 V C 0.315 176.390 176.094 -0.031 0.000 1.029 201 V CA -0.195 62.128 62.300 0.039 0.000 0.874 201 V CB 1.682 33.391 31.823 -0.190 0.000 0.985 201 V HN 1.097 nan 8.190 nan 0.000 0.438 202 S N 4.178 119.764 115.700 -0.191 0.000 2.542 202 S HA 0.879 5.350 4.470 0.001 0.000 0.293 202 S C -1.278 173.026 174.600 -0.494 0.000 1.089 202 S CA -0.572 57.475 58.200 -0.255 0.000 0.961 202 S CB 1.804 64.759 63.200 -0.409 0.000 1.062 202 S HN 0.312 nan 8.310 nan 0.000 0.483 203 F N 0.739 120.623 119.950 -0.111 0.000 2.563 203 F HA 0.642 5.171 4.527 0.003 0.000 0.316 203 F C -2.589 173.178 175.800 -0.055 0.000 1.076 203 F CA -2.251 55.659 58.000 -0.150 0.000 0.921 203 F CB 1.939 40.847 39.000 -0.154 0.000 1.209 203 F HN 0.360 nan 8.300 nan 0.000 0.462 204 P HA 0.147 nan 4.420 nan 0.000 0.274 204 P C 0.567 178.002 177.300 0.225 0.000 1.231 204 P CA -0.162 63.022 63.100 0.141 0.000 0.790 204 P CB 0.710 32.488 31.700 0.131 0.000 0.951 205 T N -1.244 113.385 114.554 0.125 0.000 3.100 205 T HA 0.045 4.395 4.350 0.001 0.000 0.253 205 T C 0.661 175.406 174.700 0.076 0.000 1.118 205 T CA 0.022 62.183 62.100 0.100 0.000 1.058 205 T CB -0.313 68.577 68.868 0.037 0.000 0.953 205 T HN 0.429 nan 8.240 nan 0.000 0.515 206 R N 1.295 121.848 120.500 0.089 0.000 2.643 206 R HA 0.673 5.013 4.340 0.001 0.000 0.272 206 R C -0.094 176.253 176.300 0.077 0.000 0.995 206 R CA -0.645 55.488 56.100 0.055 0.000 1.032 206 R CB 1.034 31.359 30.300 0.043 0.000 1.126 206 R HN 0.161 nan 8.270 nan 0.000 0.505 217 A N 1.434 124.119 122.820 -0.225 0.000 1.929 217 A HA -0.240 4.080 4.320 0.001 0.000 0.221 217 A C 1.395 178.767 177.584 -0.353 0.000 1.211 217 A CA 1.681 53.560 52.037 -0.264 0.000 0.657 217 A CB -0.195 18.723 19.000 -0.136 0.000 0.827 217 A HN 0.320 nan 8.150 nan 0.000 0.462 218 N N -1.119 117.448 118.700 -0.220 0.000 2.609 218 N HA 0.295 5.036 4.740 0.001 0.000 0.234 218 N C 0.139 175.614 175.510 -0.058 0.000 1.001 218 N CA -0.353 52.608 53.050 -0.148 0.000 0.926 218 N CB 0.406 38.872 38.487 -0.036 0.000 1.130 218 N HN 0.461 nan 8.380 nan 0.000 0.510 219 Y N 1.763 122.023 120.300 -0.068 0.000 2.224 219 Y HA -0.206 4.346 4.550 0.004 0.000 0.289 219 Y C 2.289 178.088 175.900 -0.168 0.000 1.146 219 Y CA 1.136 59.115 58.100 -0.203 0.000 1.182 219 Y CB 0.204 38.354 38.460 -0.516 0.000 0.983 219 Y HN 0.653 nan 8.280 nan 0.000 0.524 220 A N 0.485 123.351 122.820 0.077 0.000 1.865 220 A HA -0.221 4.100 4.320 0.001 0.000 0.217 220 A C 2.412 180.096 177.584 0.166 0.000 1.191 220 A CA 1.930 54.069 52.037 0.170 0.000 0.623 220 A CB -1.229 17.878 19.000 0.177 0.000 0.826 220 A HN 0.427 nan 8.150 nan 0.000 0.444 221 A N -1.693 121.206 122.820 0.131 0.000 1.902 221 A HA -0.141 4.180 4.320 0.001 0.000 0.217 221 A C 1.988 179.645 177.584 0.121 0.000 1.181 221 A CA 1.614 53.714 52.037 0.104 0.000 0.623 221 A CB -0.903 18.147 19.000 0.083 0.000 0.818 221 A HN 0.891 nan 8.150 nan 0.000 0.443 222 W N -0.332 120.978 121.300 0.017 0.000 2.354 222 W HA -0.197 4.462 4.660 -0.002 0.000 0.315 222 W C 1.839 178.376 176.519 0.030 0.000 1.206 222 W CA 1.982 59.348 57.345 0.035 0.000 1.290 222 W CB -0.633 28.879 29.460 0.087 0.000 1.152 222 W HN 0.313 nan 8.180 nan 0.000 0.489 223 F N 1.672 121.502 119.950 -0.200 0.000 2.075 223 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 223 F C 2.278 177.805 175.800 -0.455 0.000 1.113 223 F CA 2.608 60.296 58.000 -0.519 0.000 1.218 223 F CB -0.780 37.990 39.000 -0.384 0.000 0.984 223 F HN -0.055 nan 8.300 nan 0.000 0.472 224 E N -0.565 119.493 120.200 -0.237 0.000 2.153 224 E HA -0.132 4.219 4.350 0.001 0.000 0.194 224 E C 2.358 178.806 176.600 -0.253 0.000 0.988 224 E CA 0.978 57.248 56.400 -0.216 0.000 0.811 224 E CB -0.595 29.115 29.700 0.018 0.000 0.746 224 E HN 0.553 nan 8.360 nan 0.000 0.466 225 G N -0.080 108.579 108.800 -0.236 0.000 2.551 225 G HA2 -0.061 3.900 3.960 0.001 0.000 0.216 225 G HA3 -0.061 3.900 3.960 0.001 0.000 0.216 225 G C 1.284 176.009 174.900 -0.293 0.000 1.137 225 G CA 0.511 45.488 45.100 -0.204 0.000 0.798 225 G HN 0.342 nan 8.290 nan 0.000 0.536 226 G N -0.250 108.252 108.800 -0.498 0.000 3.044 226 G HA2 0.303 4.263 3.960 0.001 0.000 0.223 226 G HA3 0.303 4.263 3.960 0.001 0.000 0.223 226 G C 0.317 174.898 174.900 -0.531 0.000 1.123 226 G CA -0.349 44.438 45.100 -0.521 0.000 0.765 226 G HN 0.284 nan 8.290 nan 0.000 0.546 227 L N 2.389 123.218 121.223 -0.657 0.000 2.559 227 L HA 0.331 4.671 4.340 0.001 0.000 0.274 227 L C -1.924 174.780 176.870 -0.276 0.000 1.205 227 L CA -1.747 52.712 54.840 -0.635 0.000 0.907 227 L CB 0.329 41.897 42.059 -0.819 0.000 1.153 227 L HN -0.112 nan 8.230 nan 0.000 0.490 228 P HA 0.032 nan 4.420 nan 0.000 0.267 228 P C 0.126 177.504 177.300 0.130 0.000 1.201 228 P CA 0.369 63.513 63.100 0.073 0.000 0.775 228 P CB 0.589 32.426 31.700 0.228 0.000 0.854 229 A N 3.000 125.849 122.820 0.048 0.000 2.024 229 A HA -0.200 4.120 4.320 0.001 0.000 0.220 229 A C 1.667 179.255 177.584 0.007 0.000 1.164 229 A CA 1.541 53.589 52.037 0.019 0.000 0.643 229 A CB -0.866 18.130 19.000 -0.007 0.000 0.806 229 A HN 0.705 nan 8.150 nan 0.000 0.451 230 E N -0.981 119.199 120.200 -0.034 0.000 2.511 230 E HA 0.007 4.358 4.350 0.001 0.000 0.196 230 E C -0.511 175.913 176.600 -0.292 0.000 1.066 230 E CA -0.004 56.282 56.400 -0.190 0.000 0.871 230 E CB -0.291 29.223 29.700 -0.309 0.000 0.863 230 E HN 0.518 nan 8.360 nan 0.000 0.520 231 F N 1.922 121.849 119.950 -0.037 0.000 2.470 231 F HA 0.341 4.869 4.527 0.001 0.000 0.329 231 F C 0.511 176.299 175.800 -0.021 0.000 1.072 231 F CA -1.069 56.917 58.000 -0.023 0.000 0.989 231 F CB 1.409 40.384 39.000 -0.042 0.000 1.193 231 F HN -0.091 nan 8.300 nan 0.000 0.481 232 E N 1.721 122.050 120.200 0.215 0.000 2.272 232 E HA 0.545 4.895 4.350 0.001 0.000 0.269 232 E C -1.520 175.184 176.600 0.175 0.000 0.877 232 E CA -0.736 55.747 56.400 0.140 0.000 0.755 232 E CB 2.205 31.960 29.700 0.092 0.000 1.192 232 E HN 0.538 nan 8.360 nan 0.000 0.422 233 I N 3.172 123.840 120.570 0.164 0.000 2.337 233 I HA 0.070 4.240 4.170 0.001 0.000 0.291 233 I C 0.824 177.053 176.117 0.187 0.000 1.046 233 I CA -0.120 61.319 61.300 0.231 0.000 1.324 233 I CB 0.971 39.146 38.000 0.291 0.000 1.409 233 I HN 0.700 nan 8.210 nan 0.000 0.494 234 E N 3.393 123.701 120.200 0.180 0.000 2.307 234 E HA 0.099 4.449 4.350 0.001 0.000 0.195 234 E C -0.223 176.453 176.600 0.126 0.000 0.975 234 E CA 0.361 56.837 56.400 0.127 0.000 0.878 234 E CB 0.633 30.391 29.700 0.096 0.000 0.845 234 E HN 0.544 nan 8.360 nan 0.000 0.488 235 D N -0.004 120.496 120.400 0.166 0.000 2.717 235 D HA 0.209 4.850 4.640 0.001 0.000 0.223 235 D C -1.491 174.939 176.300 0.217 0.000 1.240 235 D CA -0.396 53.716 54.000 0.187 0.000 0.801 235 D CB 2.222 43.111 40.800 0.149 0.000 1.556 235 D HN -0.166 nan 8.370 nan 0.000 0.462 236 K N 2.245 122.726 120.400 0.135 0.000 2.565 236 K HA 0.476 4.796 4.320 0.001 0.000 0.249 236 K C -1.611 174.898 176.600 -0.151 0.000 0.958 236 K CA -0.683 55.518 56.287 -0.143 0.000 0.806 236 K CB 1.825 34.170 32.500 -0.259 0.000 1.194 236 K HN 0.381 nan 8.250 nan 0.000 0.434 237 K N 2.351 122.577 120.400 -0.290 0.000 2.562 237 K HA 0.293 4.613 4.320 0.001 0.000 0.267 237 K C -1.565 174.785 176.600 -0.417 0.000 0.938 237 K CA -0.544 55.497 56.287 -0.410 0.000 0.840 237 K CB 2.265 34.330 32.500 -0.726 0.000 1.390 237 K HN 0.526 nan 8.250 nan 0.000 0.428 238 T N 3.942 118.310 114.554 -0.311 0.000 2.744 238 T HA 0.479 4.830 4.350 0.001 0.000 0.291 238 T C -0.327 174.214 174.700 -0.265 0.000 0.957 238 T CA -0.311 61.645 62.100 -0.240 0.000 1.002 238 T CB 0.074 68.852 68.868 -0.150 0.000 0.919 238 T HN 0.345 nan 8.240 nan 0.000 0.468 239 I N 3.219 123.628 120.570 -0.268 0.000 2.468 239 I HA 0.492 4.662 4.170 0.001 0.000 0.284 239 I C 1.000 177.007 176.117 -0.184 0.000 1.038 239 I CA -0.432 60.720 61.300 -0.247 0.000 1.083 239 I CB 1.279 39.089 38.000 -0.317 0.000 1.223 239 I HN 0.888 nan 8.210 nan 0.000 0.443 240 G N 4.861 113.579 108.800 -0.136 0.000 2.556 240 G HA2 -0.351 3.609 3.960 0.001 0.000 0.283 240 G HA3 -0.351 3.609 3.960 0.001 0.000 0.283 240 G C 0.728 175.574 174.900 -0.089 0.000 1.177 240 G CA 0.536 45.574 45.100 -0.103 0.000 0.978 240 G HN 0.733 nan 8.290 nan 0.000 0.554 241 T N -0.676 113.830 114.554 -0.079 0.000 3.219 241 T HA 0.483 4.834 4.350 0.001 0.000 0.249 241 T C 0.509 175.176 174.700 -0.056 0.000 1.099 241 T CA 1.446 63.514 62.100 -0.053 0.000 0.988 241 T CB 0.002 68.849 68.868 -0.035 0.000 0.999 241 T HN 0.693 nan 8.240 nan 0.000 0.550 242 E N 0.687 120.826 120.200 -0.102 0.000 2.266 242 E HA 0.557 4.908 4.350 0.001 0.000 0.268 242 E C -1.582 174.954 176.600 -0.107 0.000 0.879 242 E CA -1.165 55.169 56.400 -0.109 0.000 0.762 242 E CB 2.220 31.786 29.700 -0.223 0.000 1.199 242 E HN 0.117 nan 8.360 nan 0.000 0.422 243 L N 3.582 124.797 121.223 -0.013 0.000 2.262 243 L HA 0.436 4.777 4.340 0.001 0.000 0.288 243 L C -1.542 175.335 176.870 0.011 0.000 1.035 243 L CA -0.247 54.585 54.840 -0.014 0.000 0.820 243 L CB 0.308 42.433 42.059 0.110 0.000 1.204 243 L HN 0.414 nan 8.230 nan 0.000 0.424 244 I N 5.705 126.197 120.570 -0.130 0.000 2.460 244 I HA 0.425 4.595 4.170 0.001 0.000 0.298 244 I C -0.936 175.173 176.117 -0.014 0.000 0.989 244 I CA -0.195 61.092 61.300 -0.022 0.000 1.173 244 I CB 1.527 39.528 38.000 0.002 0.000 1.338 244 I HN 0.400 nan 8.210 nan 0.000 0.456 245 Y N 5.304 125.689 120.300 0.142 0.000 2.376 245 Y HA 0.598 5.148 4.550 -0.000 0.000 0.340 245 Y C -0.538 175.481 175.900 0.200 0.000 0.965 245 Y CA -0.710 57.508 58.100 0.196 0.000 1.078 245 Y CB 1.615 40.181 38.460 0.176 0.000 1.193 245 Y HN 0.270 nan 8.280 nan 0.000 0.452 246 L N 6.322 127.737 121.223 0.319 0.000 2.262 246 L HA 0.584 4.924 4.340 0.001 0.000 0.288 246 L C -0.309 176.708 176.870 0.245 0.000 1.035 246 L CA -0.582 54.374 54.840 0.194 0.000 0.820 246 L CB 0.492 42.553 42.059 0.003 0.000 1.204 246 L HN 0.583 nan 8.230 nan 0.000 0.424 247 I N 0.261 120.988 120.570 0.263 0.000 2.846 247 I HA 0.626 4.797 4.170 0.001 0.000 0.307 247 I C -0.883 175.386 176.117 0.254 0.000 1.053 247 I CA -0.969 60.500 61.300 0.281 0.000 1.050 247 I CB 2.387 40.587 38.000 0.333 0.000 1.239 247 I HN 0.493 nan 8.210 nan 0.000 0.439 248 K N 3.465 124.012 120.400 0.245 0.000 2.345 248 K HA 0.400 4.721 4.320 0.001 0.000 0.255 248 K C -1.174 175.515 176.600 0.148 0.000 0.934 248 K CA -0.771 55.619 56.287 0.172 0.000 0.801 248 K CB 1.845 34.407 32.500 0.103 0.000 1.137 248 K HN 0.708 nan 8.250 nan 0.000 0.424 249 K N 3.858 124.284 120.400 0.042 0.000 2.263 249 K HA 0.233 4.554 4.320 0.001 0.000 0.272 249 K C -0.905 175.567 176.600 -0.214 0.000 1.033 249 K CA -0.615 55.502 56.287 -0.285 0.000 0.884 249 K CB 0.659 32.961 32.500 -0.330 0.000 1.107 249 K HN 0.583 nan 8.250 nan 0.000 0.460 250 N N 2.057 120.611 118.700 -0.244 0.000 2.456 250 N HA 0.565 5.305 4.740 0.001 0.000 0.296 250 N C -0.150 175.262 175.510 -0.163 0.000 1.102 250 N CA -0.197 52.764 53.050 -0.148 0.000 0.924 250 N CB 1.843 40.271 38.487 -0.098 0.000 1.186 250 N HN 0.889 nan 8.380 nan 0.000 0.492 251 G N 0.000 108.735 108.800 -0.109 0.000 5.446 251 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 251 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 251 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925