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 3b3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDA TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.160 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 P HA 0.605 nan 4.420 nan 0.000 0.277 2 P C -2.745 174.593 177.300 0.063 0.000 1.240 2 P CA -0.833 62.232 63.100 -0.059 0.000 0.798 2 P CB -0.489 31.172 31.700 -0.065 0.000 0.979 3 P HA 0.206 nan 4.420 nan 0.000 0.269 3 P C -0.111 177.266 177.300 0.128 0.000 1.215 3 P CA -0.055 63.101 63.100 0.093 0.000 0.780 3 P CB 0.338 32.067 31.700 0.049 0.000 0.898 4 I N 1.910 122.552 120.570 0.120 0.000 2.421 4 I HA 0.052 4.223 4.170 0.002 0.000 0.291 4 I C 1.136 177.300 176.117 0.077 0.000 1.089 4 I CA 0.504 61.874 61.300 0.117 0.000 1.354 4 I CB 0.165 38.180 38.000 0.026 0.000 1.413 4 I HN 0.497 nan 8.210 nan 0.000 0.513 5 T N 0.791 115.401 114.554 0.093 0.000 3.041 5 T HA 0.106 4.457 4.350 0.002 0.000 0.276 5 T C 0.843 175.572 174.700 0.049 0.000 0.948 5 T CA -0.305 61.828 62.100 0.055 0.000 0.885 5 T CB 0.347 69.237 68.868 0.036 0.000 1.175 5 T HN 0.409 nan 8.240 nan 0.000 0.529 6 Q N 1.205 121.050 119.800 0.076 0.000 2.237 6 Q HA 0.326 4.667 4.340 0.002 0.000 0.252 6 Q C 1.035 177.041 176.000 0.010 0.000 0.877 6 Q CA -0.009 55.799 55.803 0.007 0.000 1.011 6 Q CB 0.651 29.364 28.738 -0.042 0.000 1.118 6 Q HN 0.568 nan 8.270 nan 0.000 0.458 7 Q N 0.889 120.752 119.800 0.106 0.000 2.152 7 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 7 Q C 2.021 178.033 176.000 0.019 0.000 0.985 7 Q CA 2.116 58.018 55.803 0.165 0.000 0.863 7 Q CB -0.320 28.492 28.738 0.123 0.000 0.904 7 Q HN 0.499 nan 8.270 nan 0.000 0.422 8 A N -0.183 122.612 122.820 -0.042 0.000 1.933 8 A HA -0.195 4.126 4.320 0.002 0.000 0.218 8 A C 2.183 179.648 177.584 -0.200 0.000 1.175 8 A CA 1.932 53.919 52.037 -0.083 0.000 0.628 8 A CB -0.761 18.199 19.000 -0.066 0.000 0.814 8 A HN 0.385 nan 8.150 nan 0.000 0.444 9 T N -0.693 113.665 114.554 -0.326 0.000 2.770 9 T HA -0.044 4.307 4.350 0.002 0.000 0.258 9 T C 1.929 176.185 174.700 -0.739 0.000 1.039 9 T CA 1.363 63.039 62.100 -0.707 0.000 1.143 9 T CB -0.416 67.968 68.868 -0.808 0.000 0.866 9 T HN 0.131 nan 8.240 nan 0.000 0.428 10 V N 2.646 122.260 119.914 -0.500 0.000 2.287 10 V HA -0.197 3.924 4.120 0.002 0.000 0.248 10 V C 3.048 178.955 176.094 -0.312 0.000 1.053 10 V CA 2.260 64.259 62.300 -0.502 0.000 1.027 10 V CB -1.455 29.838 31.823 -0.884 0.000 0.646 10 V HN 0.738 nan 8.190 nan 0.000 0.447 11 T N -1.381 113.072 114.554 -0.169 0.000 2.962 11 T HA -0.026 4.325 4.350 0.002 0.000 0.270 11 T C 1.774 176.462 174.700 -0.019 0.000 1.088 11 T CA 1.298 63.377 62.100 -0.035 0.000 1.127 11 T CB -0.251 68.644 68.868 0.045 0.000 0.883 11 T HN 0.461 nan 8.240 nan 0.000 0.493 12 A N 0.324 123.107 122.820 -0.063 0.000 1.930 12 A HA 0.197 4.518 4.320 0.002 0.000 0.215 12 A C 1.989 179.733 177.584 0.266 0.000 1.176 12 A CA 0.628 52.703 52.037 0.063 0.000 0.632 12 A CB -0.735 18.285 19.000 0.034 0.000 0.819 12 A HN 0.661 nan 8.150 nan 0.000 0.445 13 W N -1.347 119.904 121.300 -0.082 0.000 2.683 13 W HA 0.265 4.925 4.660 0.001 0.000 0.267 13 W C 1.620 178.080 176.519 -0.097 0.000 1.243 13 W CA -0.395 56.893 57.345 -0.096 0.000 1.380 13 W CB -1.124 28.254 29.460 -0.137 0.000 1.063 13 W HN 0.251 nan 8.180 nan 0.000 0.599 14 L N 1.289 122.571 121.223 0.097 0.000 2.043 14 L HA -0.145 4.196 4.340 0.002 0.000 0.212 14 L C -0.536 176.354 176.870 0.034 0.000 1.075 14 L CA 2.185 57.039 54.840 0.024 0.000 0.752 14 L CB -1.888 40.147 42.059 -0.041 0.000 0.891 14 L HN -0.210 nan 8.230 nan 0.000 0.432 15 P HA -0.152 nan 4.420 nan 0.000 0.225 15 P C 1.192 178.509 177.300 0.029 0.000 1.148 15 P CA 1.043 64.164 63.100 0.036 0.000 0.779 15 P CB -0.054 31.670 31.700 0.041 0.000 0.780 16 Q N -0.986 118.833 119.800 0.031 0.000 2.378 16 Q HA 0.019 4.360 4.340 0.002 0.000 0.205 16 Q C 0.330 176.325 176.000 -0.009 0.000 0.954 16 Q CA 0.222 56.026 55.803 0.001 0.000 0.901 16 Q CB -0.157 28.563 28.738 -0.030 0.000 0.981 16 Q HN 0.109 nan 8.270 nan 0.000 0.483 17 V N 2.627 122.542 119.914 0.003 0.000 2.540 17 V HA -0.055 4.066 4.120 0.002 0.000 0.297 17 V C -0.027 176.073 176.094 0.010 0.000 1.024 17 V CA 0.422 62.725 62.300 0.004 0.000 1.105 17 V CB 0.639 32.470 31.823 0.012 0.000 0.938 17 V HN 0.130 nan 8.190 nan 0.000 0.482 18 D N 3.960 124.366 120.400 0.011 0.000 2.471 18 D HA 0.510 5.151 4.640 0.002 0.000 0.245 18 D C 0.683 176.999 176.300 0.028 0.000 1.116 18 D CA -0.103 53.907 54.000 0.016 0.000 0.853 18 D CB 1.956 42.761 40.800 0.008 0.000 1.123 18 D HN 0.492 nan 8.370 nan 0.000 0.540 19 A N 2.957 125.797 122.820 0.032 0.000 2.024 19 A HA -0.158 4.163 4.320 0.002 0.000 0.220 19 A C 2.056 179.666 177.584 0.043 0.000 1.164 19 A CA 1.810 53.872 52.037 0.042 0.000 0.643 19 A CB -0.206 18.819 19.000 0.042 0.000 0.806 19 A HN 0.505 nan 8.150 nan 0.000 0.451 20 S N -1.087 114.634 115.700 0.035 0.000 2.402 20 S HA -0.153 4.318 4.470 0.002 0.000 0.229 20 S C 2.113 176.740 174.600 0.045 0.000 1.021 20 S CA 1.303 59.524 58.200 0.036 0.000 0.974 20 S CB -0.330 62.886 63.200 0.028 0.000 0.800 20 S HN 0.630 nan 8.310 nan 0.000 0.484 21 Q N 0.543 120.369 119.800 0.043 0.000 2.079 21 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 21 Q C 2.233 178.279 176.000 0.077 0.000 0.974 21 Q CA 1.215 57.051 55.803 0.054 0.000 0.840 21 Q CB -0.421 28.340 28.738 0.038 0.000 0.898 21 Q HN 0.602 nan 8.270 nan 0.000 0.430 22 I N 1.151 121.764 120.570 0.071 0.000 2.127 22 I HA -0.284 3.887 4.170 0.002 0.000 0.241 22 I C 2.549 178.718 176.117 0.087 0.000 1.075 22 I CA 1.854 63.205 61.300 0.085 0.000 1.334 22 I CB -0.617 37.429 38.000 0.076 0.000 1.040 22 I HN 0.285 nan 8.210 nan 0.000 0.405 23 T N -1.479 113.117 114.554 0.070 0.000 2.915 23 T HA -0.028 4.323 4.350 0.002 0.000 0.269 23 T C 1.990 176.729 174.700 0.065 0.000 1.071 23 T CA 0.871 63.008 62.100 0.062 0.000 1.132 23 T CB -1.015 67.882 68.868 0.049 0.000 0.878 23 T HN 0.438 nan 8.240 nan 0.000 0.479 24 G N 1.648 110.493 108.800 0.076 0.000 2.446 24 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 24 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 24 G C 1.696 176.675 174.900 0.131 0.000 1.168 24 G CA 1.448 46.603 45.100 0.091 0.000 0.771 24 G HN 0.525 nan 8.290 nan 0.000 0.551 25 T N 1.260 115.917 114.554 0.171 0.000 2.777 25 T HA -0.017 4.334 4.350 0.002 0.000 0.266 25 T C 2.412 177.204 174.700 0.154 0.000 1.040 25 T CA 0.974 63.227 62.100 0.254 0.000 1.141 25 T CB -0.143 68.894 68.868 0.281 0.000 0.868 25 T HN 0.249 nan 8.240 nan 0.000 0.444 26 I N 1.981 122.615 120.570 0.107 0.000 2.179 26 I HA -0.209 3.962 4.170 0.002 0.000 0.242 26 I C 2.843 178.973 176.117 0.022 0.000 1.088 26 I CA 1.502 62.840 61.300 0.063 0.000 1.357 26 I CB -0.506 37.528 38.000 0.056 0.000 1.051 26 I HN 0.327 nan 8.210 nan 0.000 0.409 27 S N -0.194 115.517 115.700 0.018 0.000 2.399 27 S HA -0.147 4.324 4.470 0.002 0.000 0.231 27 S C 2.073 176.632 174.600 -0.070 0.000 1.022 27 S CA 1.434 59.625 58.200 -0.015 0.000 0.983 27 S CB -0.531 62.666 63.200 -0.004 0.000 0.803 27 S HN 0.329 nan 8.310 nan 0.000 0.480 28 S N 2.171 117.821 115.700 -0.083 0.000 2.356 28 S HA 0.121 4.592 4.470 0.002 0.000 0.223 28 S C 1.816 176.193 174.600 -0.372 0.000 1.032 28 S CA 1.324 59.371 58.200 -0.255 0.000 1.005 28 S CB -0.565 62.492 63.200 -0.239 0.000 0.867 28 S HN 0.444 nan 8.310 nan 0.000 0.449 29 L N 1.450 122.542 121.223 -0.219 0.000 2.093 29 L HA -0.125 4.216 4.340 0.002 0.000 0.208 29 L C 2.676 179.579 176.870 0.055 0.000 1.085 29 L CA 1.427 56.236 54.840 -0.051 0.000 0.755 29 L CB -0.611 41.448 42.059 0.001 0.000 0.904 29 L HN 0.496 nan 8.230 nan 0.000 0.435 30 E N -0.142 120.051 120.200 -0.012 0.000 2.418 30 E HA -0.174 4.177 4.350 0.002 0.000 0.197 30 E C 1.957 178.536 176.600 -0.034 0.000 1.026 30 E CA 1.126 57.525 56.400 -0.001 0.000 0.862 30 E CB -0.125 29.570 29.700 -0.008 0.000 0.799 30 E HN 0.462 nan 8.360 nan 0.000 0.518 31 S N 0.072 115.699 115.700 -0.121 0.000 2.489 31 S HA -0.007 4.464 4.470 0.002 0.000 0.228 31 S C 0.437 174.885 174.600 -0.254 0.000 0.995 31 S CA -0.452 57.627 58.200 -0.200 0.000 0.934 31 S CB -0.611 62.422 63.200 -0.278 0.000 0.771 31 S HN 0.179 nan 8.310 nan 0.000 0.522 32 F N 3.225 123.076 119.950 -0.164 0.000 2.572 32 F HA 0.172 4.700 4.527 0.002 0.000 0.370 32 F C 2.096 177.851 175.800 -0.075 0.000 1.103 32 F CA 0.325 58.252 58.000 -0.122 0.000 1.286 32 F CB 0.077 39.002 39.000 -0.125 0.000 1.105 32 F HN 0.022 nan 8.300 nan 0.000 0.583 33 T N 1.744 116.365 114.554 0.111 0.000 2.624 33 T HA -0.217 4.134 4.350 0.002 0.000 0.268 33 T C 0.345 175.080 174.700 0.059 0.000 1.041 33 T CA 2.068 64.199 62.100 0.052 0.000 1.159 33 T CB -0.486 68.405 68.868 0.038 0.000 0.863 33 T HN 0.755 nan 8.240 nan 0.000 0.434 34 N N -0.702 118.053 118.700 0.091 0.000 2.853 34 N HA 0.423 5.164 4.740 0.002 0.000 0.258 34 N C -1.049 174.516 175.510 0.091 0.000 1.444 34 N CA -1.093 52.004 53.050 0.077 0.000 0.837 34 N CB 1.128 39.639 38.487 0.039 0.000 1.489 34 N HN -0.073 nan 8.380 nan 0.000 0.529 35 R N -0.566 119.984 120.500 0.082 0.000 2.816 35 R HA 0.292 4.633 4.340 0.002 0.000 0.382 35 R C -0.880 175.491 176.300 0.119 0.000 1.140 35 R CA -0.512 55.604 56.100 0.026 0.000 1.050 35 R CB -0.158 30.113 30.300 -0.050 0.000 1.396 35 R HN 0.370 nan 8.270 nan 0.000 0.583 36 F N 1.531 121.477 119.950 -0.006 0.000 2.459 36 F HA -0.050 4.478 4.527 0.002 0.000 0.346 36 F C 1.474 177.318 175.800 0.073 0.000 1.128 36 F CA -0.954 57.068 58.000 0.037 0.000 1.268 36 F CB 0.530 39.539 39.000 0.015 0.000 1.161 36 F HN 0.213 nan 8.300 nan 0.000 0.583 37 Y N 0.879 120.716 120.300 -0.772 0.000 2.403 37 Y HA -0.039 4.512 4.550 0.002 0.000 0.291 37 Y C 1.535 177.258 175.900 -0.295 0.000 1.143 37 Y CA 1.351 59.118 58.100 -0.554 0.000 1.257 37 Y CB -1.928 36.019 38.460 -0.855 0.000 0.984 37 Y HN 0.480 nan 8.280 nan 0.000 0.550 38 T N -2.339 111.811 114.554 -0.673 0.000 3.085 38 T HA 0.248 4.599 4.350 0.002 0.000 0.264 38 T C 0.535 175.179 174.700 -0.093 0.000 1.019 38 T CA 0.114 61.945 62.100 -0.449 0.000 0.910 38 T CB -0.759 67.765 68.868 -0.575 0.000 1.059 38 T HN 0.461 nan 8.240 nan 0.000 0.542 39 T N -0.678 113.888 114.554 0.020 0.000 2.944 39 T HA 0.428 4.779 4.350 0.002 0.000 0.284 39 T C 1.638 176.360 174.700 0.037 0.000 1.010 39 T CA 0.110 62.247 62.100 0.062 0.000 1.025 39 T CB 1.601 70.540 68.868 0.119 0.000 1.079 39 T HN 0.158 nan 8.240 nan 0.000 0.516 40 T N -0.732 113.847 114.554 0.041 0.000 2.821 40 T HA -0.150 4.201 4.350 0.002 0.000 0.267 40 T C 2.168 176.903 174.700 0.059 0.000 1.046 40 T CA 1.501 63.627 62.100 0.043 0.000 1.139 40 T CB -1.099 67.795 68.868 0.044 0.000 0.871 40 T HN 0.772 nan 8.240 nan 0.000 0.454 41 S N 1.576 117.323 115.700 0.079 0.000 2.383 41 S HA 0.092 4.563 4.470 0.002 0.000 0.227 41 S C 2.431 177.017 174.600 -0.024 0.000 1.026 41 S CA 0.869 59.138 58.200 0.115 0.000 0.981 41 S CB -1.422 61.885 63.200 0.178 0.000 0.818 41 S HN 0.671 nan 8.310 nan 0.000 0.472 42 G N 1.602 110.400 108.800 -0.004 0.000 2.422 42 G HA2 0.041 4.002 3.960 0.002 0.000 0.218 42 G HA3 0.041 4.002 3.960 0.002 0.000 0.218 42 G C 1.636 176.498 174.900 -0.064 0.000 1.146 42 G CA 0.847 45.920 45.100 -0.044 0.000 0.769 42 G HN 0.772 nan 8.290 nan 0.000 0.547 43 A N 0.255 123.064 122.820 -0.019 0.000 1.929 43 A HA 0.005 4.326 4.320 0.002 0.000 0.216 43 A C 2.319 179.890 177.584 -0.022 0.000 1.176 43 A CA 1.746 53.782 52.037 -0.002 0.000 0.628 43 A CB -0.339 18.674 19.000 0.022 0.000 0.816 43 A HN 0.435 nan 8.150 nan 0.000 0.444 44 Q N -0.529 119.261 119.800 -0.017 0.000 2.119 44 Q HA -0.058 4.283 4.340 0.002 0.000 0.201 44 Q C 2.357 178.293 176.000 -0.107 0.000 0.972 44 Q CA 1.218 57.045 55.803 0.040 0.000 0.847 44 Q CB -0.381 28.473 28.738 0.193 0.000 0.903 44 Q HN 0.681 nan 8.270 nan 0.000 0.433 45 A N 0.421 122.920 122.820 -0.535 0.000 1.933 45 A HA -0.227 4.094 4.320 0.002 0.000 0.218 45 A C 2.169 179.608 177.584 -0.242 0.000 1.175 45 A CA 1.771 53.300 52.037 -0.847 0.000 0.628 45 A CB -0.747 17.668 19.000 -0.975 0.000 0.814 45 A HN 0.326 nan 8.150 nan 0.000 0.444 46 S N -0.257 115.354 115.700 -0.149 0.000 2.356 46 S HA -0.192 4.279 4.470 0.002 0.000 0.223 46 S C 1.687 176.253 174.600 -0.055 0.000 1.032 46 S CA 1.713 59.863 58.200 -0.084 0.000 1.005 46 S CB -0.527 62.654 63.200 -0.032 0.000 0.867 46 S HN 0.556 nan 8.310 nan 0.000 0.449 47 D N -0.037 120.361 120.400 -0.003 0.000 2.149 47 D HA -0.115 4.526 4.640 0.002 0.000 0.198 47 D C 1.333 177.668 176.300 0.059 0.000 0.990 47 D CA 1.043 55.060 54.000 0.028 0.000 0.839 47 D CB -0.480 40.360 40.800 0.067 0.000 0.948 47 D HN 0.678 nan 8.370 nan 0.000 0.460 48 W N 1.190 122.463 121.300 -0.045 0.000 2.381 48 W HA -0.068 4.593 4.660 0.001 0.000 0.301 48 W C 2.084 178.556 176.519 -0.078 0.000 1.205 48 W CA 1.020 58.379 57.345 0.023 0.000 1.285 48 W CB -0.302 29.289 29.460 0.219 0.000 1.133 48 W HN -0.126 nan 8.180 nan 0.000 0.521 49 I N 0.661 121.226 120.570 -0.009 0.000 2.252 49 I HA -0.292 3.880 4.170 0.002 0.000 0.245 49 I C 2.646 178.388 176.117 -0.625 0.000 1.102 49 I CA 1.442 62.490 61.300 -0.420 0.000 1.385 49 I CB -1.090 36.623 38.000 -0.478 0.000 1.064 49 I HN 0.075 nan 8.210 nan 0.000 0.414 50 A N -0.201 122.391 122.820 -0.380 0.000 1.908 50 A HA -0.274 4.047 4.320 0.002 0.000 0.218 50 A C 2.500 179.988 177.584 -0.160 0.000 1.181 50 A CA 2.397 54.297 52.037 -0.230 0.000 0.627 50 A CB -0.891 18.041 19.000 -0.113 0.000 0.818 50 A HN 0.407 nan 8.150 nan 0.000 0.445 51 S N -0.946 114.632 115.700 -0.203 0.000 2.368 51 S HA -0.160 4.311 4.470 0.002 0.000 0.224 51 S C 1.988 176.444 174.600 -0.239 0.000 1.029 51 S CA 1.466 59.552 58.200 -0.189 0.000 0.988 51 S CB -0.377 62.706 63.200 -0.196 0.000 0.838 51 S HN 0.554 nan 8.310 nan 0.000 0.462 52 E N 0.281 120.225 120.200 -0.427 0.000 2.058 52 E HA -0.138 4.213 4.350 0.002 0.000 0.194 52 E C 1.780 178.385 176.600 0.009 0.000 0.997 52 E CA 1.147 57.338 56.400 -0.348 0.000 0.801 52 E CB -0.411 28.931 29.700 -0.597 0.000 0.746 52 E HN 0.690 nan 8.360 nan 0.000 0.450 53 W N 1.293 122.473 121.300 -0.200 0.000 2.402 53 W HA -0.089 4.572 4.660 0.002 0.000 0.286 53 W C 2.465 178.914 176.519 -0.117 0.000 1.221 53 W CA 0.558 57.816 57.345 -0.145 0.000 1.257 53 W CB -1.097 28.301 29.460 -0.103 0.000 1.120 53 W HN 0.204 nan 8.180 nan 0.000 0.551 54 Q N 0.819 120.690 119.800 0.119 0.000 2.084 54 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 54 Q C 2.257 178.263 176.000 0.009 0.000 0.978 54 Q CA 2.688 58.521 55.803 0.050 0.000 0.844 54 Q CB -0.776 27.974 28.738 0.020 0.000 0.898 54 Q HN 0.090 nan 8.270 nan 0.000 0.426 55 A N -0.135 122.675 122.820 -0.017 0.000 1.902 55 A HA -0.128 4.193 4.320 0.002 0.000 0.217 55 A C 1.926 179.489 177.584 -0.036 0.000 1.181 55 A CA 1.385 53.402 52.037 -0.034 0.000 0.623 55 A CB -0.688 18.278 19.000 -0.057 0.000 0.818 55 A HN 0.430 nan 8.150 nan 0.000 0.443 56 L N 0.581 121.782 121.223 -0.037 0.000 2.046 56 L HA -0.115 4.226 4.340 0.002 0.000 0.208 56 L C 2.668 179.488 176.870 -0.082 0.000 1.077 56 L CA 2.506 57.303 54.840 -0.070 0.000 0.747 56 L CB -0.777 41.220 42.059 -0.103 0.000 0.896 56 L HN 0.582 nan 8.230 nan 0.000 0.432 57 S N -2.068 113.594 115.700 -0.064 0.000 2.556 57 S HA 0.216 4.687 4.470 0.002 0.000 0.216 57 S C 1.860 176.443 174.600 -0.028 0.000 0.970 57 S CA 0.238 58.402 58.200 -0.060 0.000 0.912 57 S CB -0.078 63.087 63.200 -0.058 0.000 0.790 57 S HN 0.226 nan 8.310 nan 0.000 0.504 58 A N 2.107 124.913 122.820 -0.023 0.000 2.070 58 A HA -0.001 4.320 4.320 0.002 0.000 0.220 58 A C 2.284 179.855 177.584 -0.022 0.000 1.159 58 A CA 1.625 53.653 52.037 -0.016 0.000 0.656 58 A CB -1.024 17.967 19.000 -0.016 0.000 0.800 58 A HN 0.587 nan 8.150 nan 0.000 0.453 59 S N -0.250 115.429 115.700 -0.034 0.000 2.348 59 S HA -0.025 4.446 4.470 0.002 0.000 0.221 59 S C 0.832 175.416 174.600 -0.028 0.000 1.033 59 S CA 0.528 58.706 58.200 -0.037 0.000 1.010 59 S CB -0.478 62.689 63.200 -0.056 0.000 0.891 59 S HN 0.499 nan 8.310 nan 0.000 0.442 60 L N 3.098 124.305 121.223 -0.026 0.000 2.380 60 L HA 0.272 4.613 4.340 0.002 0.000 0.273 60 L C -2.398 174.469 176.870 -0.006 0.000 1.138 60 L CA -1.937 52.895 54.840 -0.014 0.000 0.832 60 L CB 0.229 42.283 42.059 -0.008 0.000 1.124 60 L HN 0.073 nan 8.230 nan 0.000 0.454 61 P HA 0.193 nan 4.420 nan 0.000 0.278 61 P C -0.546 176.751 177.300 -0.006 0.000 1.238 61 P CA -0.263 62.833 63.100 -0.008 0.000 0.794 61 P CB 0.500 32.191 31.700 -0.015 0.000 0.955 62 N N -1.787 116.913 118.700 0.001 0.000 2.829 62 N HA -0.155 4.587 4.740 0.002 0.000 0.250 62 N C -0.441 175.089 175.510 0.033 0.000 1.090 62 N CA 1.242 54.295 53.050 0.006 0.000 0.781 62 N CB -1.792 36.681 38.487 -0.024 0.000 1.124 62 N HN 0.614 nan 8.380 nan 0.000 0.559 63 A N 0.258 123.105 122.820 0.044 0.000 2.337 63 A HA 0.788 5.109 4.320 0.002 0.000 0.329 63 A C 0.377 178.010 177.584 0.082 0.000 1.146 63 A CA 0.161 52.242 52.037 0.074 0.000 0.800 63 A CB 1.519 20.550 19.000 0.052 0.000 1.220 63 A HN 0.503 nan 8.150 nan 0.000 0.472 64 S N 0.548 116.320 115.700 0.120 0.000 2.546 64 S HA 0.735 5.206 4.470 0.002 0.000 0.274 64 S C -1.193 173.498 174.600 0.152 0.000 1.121 64 S CA -0.606 57.664 58.200 0.117 0.000 0.887 64 S CB 1.525 64.793 63.200 0.114 0.000 1.094 64 S HN 0.983 nan 8.310 nan 0.000 0.474 65 V N 2.784 122.778 119.914 0.134 0.000 2.487 65 V HA 0.623 4.744 4.120 0.002 0.000 0.298 65 V C -0.381 175.787 176.094 0.124 0.000 1.028 65 V CA -0.517 61.882 62.300 0.166 0.000 0.860 65 V CB 1.449 33.370 31.823 0.164 0.000 0.991 65 V HN 0.975 nan 8.190 nan 0.000 0.427 66 K N 3.433 123.914 120.400 0.135 0.000 2.480 66 K HA 0.699 5.020 4.320 0.002 0.000 0.258 66 K C -1.292 175.352 176.600 0.073 0.000 0.990 66 K CA -0.989 55.351 56.287 0.089 0.000 0.857 66 K CB 2.874 35.427 32.500 0.087 0.000 1.384 66 K HN 0.566 nan 8.250 nan 0.000 0.446 67 Q N 1.119 120.940 119.800 0.035 0.000 2.340 67 Q HA 0.385 4.726 4.340 0.002 0.000 0.268 67 Q C -1.170 174.820 176.000 -0.016 0.000 1.031 67 Q CA -0.854 54.958 55.803 0.014 0.000 0.804 67 Q CB 2.464 31.201 28.738 -0.002 0.000 1.286 67 Q HN 0.245 nan 8.270 nan 0.000 0.448 68 V N 2.166 122.053 119.914 -0.043 0.000 2.407 68 V HA 0.257 4.378 4.120 0.002 0.000 0.278 68 V C 0.035 175.919 176.094 -0.351 0.000 1.037 68 V CA -0.448 61.754 62.300 -0.163 0.000 0.900 68 V CB 1.510 33.244 31.823 -0.147 0.000 0.983 68 V HN 0.741 nan 8.190 nan 0.000 0.459 69 S N 3.511 119.028 115.700 -0.305 0.000 2.565 69 S HA 0.470 4.941 4.470 0.002 0.000 0.276 69 S C -0.448 173.848 174.600 -0.507 0.000 1.326 69 S CA -0.263 57.751 58.200 -0.311 0.000 1.045 69 S CB 0.262 63.361 63.200 -0.169 0.000 0.918 69 S HN 0.817 nan 8.310 nan 0.000 0.505 70 H N -0.124 118.814 119.070 -0.220 0.000 2.690 70 H HA 0.414 4.971 4.556 0.002 0.000 0.368 70 H C -0.406 174.642 175.328 -0.466 0.000 1.150 70 H CA -0.645 55.193 56.048 -0.351 0.000 1.174 70 H CB 1.300 30.750 29.762 -0.521 0.000 1.684 70 H HN 0.454 nan 8.280 nan 0.000 0.538 71 S N 0.989 116.569 115.700 -0.200 0.000 2.528 71 S HA 0.381 4.852 4.470 0.002 0.000 0.277 71 S C 1.194 175.676 174.600 -0.196 0.000 1.297 71 S CA 0.528 58.629 58.200 -0.166 0.000 1.052 71 S CB 0.744 63.907 63.200 -0.061 0.000 0.917 71 S HN 1.033 nan 8.310 nan 0.000 0.492 72 G N 1.731 110.460 108.800 -0.118 0.000 2.195 72 G HA2 -0.190 3.771 3.960 0.002 0.000 0.224 72 G HA3 -0.190 3.771 3.960 0.002 0.000 0.224 72 G C -0.298 174.678 174.900 0.127 0.000 0.990 72 G CA 0.328 45.450 45.100 0.037 0.000 0.639 72 G HN 1.092 nan 8.290 nan 0.000 0.514 73 Y N -2.892 117.411 120.300 0.006 0.000 2.641 73 Y HA 0.710 5.261 4.550 0.002 0.000 0.333 73 Y C 0.152 176.041 175.900 -0.019 0.000 1.174 73 Y CA -0.942 57.116 58.100 -0.070 0.000 1.057 73 Y CB 0.068 38.453 38.460 -0.125 0.000 1.322 73 Y HN -0.175 nan 8.280 nan 0.000 0.457 74 N N 0.004 118.776 118.700 0.121 0.000 2.405 74 N HA -0.027 4.714 4.740 0.002 0.000 0.175 74 N C -0.163 175.423 175.510 0.127 0.000 1.051 74 N CA 0.351 53.439 53.050 0.063 0.000 0.899 74 N CB 0.238 38.741 38.487 0.027 0.000 1.000 74 N HN 0.783 nan 8.380 nan 0.000 0.451 75 Q N 1.525 121.483 119.800 0.264 0.000 2.289 75 Q HA 0.074 4.415 4.340 0.002 0.000 0.273 75 Q C -0.786 175.411 176.000 0.328 0.000 1.029 75 Q CA 0.365 56.313 55.803 0.243 0.000 0.896 75 Q CB 0.476 29.340 28.738 0.210 0.000 1.182 75 Q HN 0.013 nan 8.270 nan 0.000 0.385 76 K N 1.823 122.341 120.400 0.196 0.000 2.123 76 K HA 0.356 4.677 4.320 0.002 0.000 0.259 76 K C -0.669 176.060 176.600 0.214 0.000 0.960 76 K CA -0.592 55.807 56.287 0.187 0.000 0.872 76 K CB 1.741 34.270 32.500 0.049 0.000 1.079 76 K HN 0.486 nan 8.250 nan 0.000 0.440 77 S N 1.104 116.993 115.700 0.316 0.000 2.565 77 S HA 0.197 4.668 4.470 0.002 0.000 0.276 77 S C -0.192 174.472 174.600 0.107 0.000 1.326 77 S CA -0.860 57.495 58.200 0.259 0.000 1.045 77 S CB 0.821 64.274 63.200 0.422 0.000 0.918 77 S HN 0.251 nan 8.310 nan 0.000 0.505 78 V N 3.472 123.404 119.914 0.029 0.000 2.427 78 V HA 0.502 4.623 4.120 0.002 0.000 0.286 78 V C -0.329 175.863 176.094 0.163 0.000 1.034 78 V CA -0.547 61.750 62.300 -0.005 0.000 0.893 78 V CB 1.443 33.095 31.823 -0.285 0.000 0.982 78 V HN 0.650 nan 8.190 nan 0.000 0.452 79 V N 5.716 125.778 119.914 0.246 0.000 2.525 79 V HA 0.477 4.598 4.120 0.002 0.000 0.299 79 V C -0.293 176.037 176.094 0.394 0.000 1.034 79 V CA -0.421 62.084 62.300 0.342 0.000 0.863 79 V CB 1.738 33.713 31.823 0.253 0.000 0.999 79 V HN 0.926 nan 8.190 nan 0.000 0.423 80 M N 5.141 125.039 119.600 0.496 0.000 2.268 80 M HA 0.698 5.179 4.480 0.002 0.000 0.344 80 M C -0.195 176.378 176.300 0.456 0.000 1.106 80 M CA -0.049 55.495 55.300 0.408 0.000 1.010 80 M CB 1.802 34.568 32.600 0.277 0.000 1.649 80 M HN 0.850 nan 8.290 nan 0.000 0.443 81 T N 2.972 117.752 114.554 0.376 0.000 2.887 81 T HA 0.720 5.071 4.350 0.002 0.000 0.288 81 T C -0.549 174.335 174.700 0.306 0.000 1.021 81 T CA -0.796 61.552 62.100 0.413 0.000 1.000 81 T CB 1.355 70.510 68.868 0.479 0.000 1.034 81 T HN 0.652 nan 8.240 nan 0.000 0.467 82 I N 2.025 122.744 120.570 0.249 0.000 2.436 82 I HA 0.311 4.482 4.170 0.002 0.000 0.289 82 I C 0.175 176.259 176.117 -0.055 0.000 1.010 82 I CA -0.871 60.493 61.300 0.107 0.000 1.098 82 I CB 2.180 40.256 38.000 0.126 0.000 1.266 82 I HN 0.647 nan 8.210 nan 0.000 0.434 83 T N 4.590 119.098 114.554 -0.076 0.000 2.851 83 T HA 0.266 4.617 4.350 0.002 0.000 0.298 83 T C 0.652 175.211 174.700 -0.234 0.000 0.977 83 T CA -0.346 61.642 62.100 -0.185 0.000 1.126 83 T CB 1.049 69.867 68.868 -0.084 0.000 0.916 83 T HN 0.784 nan 8.240 nan 0.000 0.529 84 G N 1.359 109.959 108.800 -0.333 0.000 2.491 84 G HA2 0.271 4.232 3.960 0.002 0.000 0.242 84 G HA3 0.271 4.232 3.960 0.002 0.000 0.242 84 G C 1.123 175.899 174.900 -0.207 0.000 1.266 84 G CA -0.285 44.639 45.100 -0.292 0.000 0.844 84 G HN 0.776 nan 8.290 nan 0.000 0.571 85 S N 0.056 115.645 115.700 -0.185 0.000 2.446 85 S HA -0.022 4.449 4.470 0.002 0.000 0.225 85 S C 1.550 176.082 174.600 -0.115 0.000 1.016 85 S CA 1.243 59.362 58.200 -0.135 0.000 0.943 85 S CB 0.133 63.256 63.200 -0.128 0.000 0.786 85 S HN 0.726 nan 8.310 nan 0.000 0.508 86 E N 0.883 121.007 120.200 -0.126 0.000 2.288 86 E HA 0.394 4.746 4.350 0.002 0.000 0.200 86 E C 0.325 176.862 176.600 -0.105 0.000 0.880 86 E CA 0.417 56.756 56.400 -0.101 0.000 0.971 86 E CB 0.668 30.314 29.700 -0.091 0.000 0.954 86 E HN 0.478 nan 8.360 nan 0.000 0.489 87 A N 2.177 124.915 122.820 -0.135 0.000 3.105 87 A HA 0.333 4.654 4.320 0.002 0.000 0.336 87 A C -2.130 175.330 177.584 -0.207 0.000 1.042 87 A CA -1.153 50.801 52.037 -0.138 0.000 0.851 87 A CB 0.620 19.548 19.000 -0.121 0.000 1.068 87 A HN 0.138 nan 8.150 nan 0.000 0.477 88 P HA -0.094 nan 4.420 nan 0.000 0.226 88 P C 0.092 177.189 177.300 -0.338 0.000 1.153 88 P CA 1.001 63.924 63.100 -0.295 0.000 0.777 88 P CB 0.363 31.957 31.700 -0.177 0.000 0.794 89 D N -0.071 120.230 120.400 -0.166 0.000 2.339 89 D HA 0.042 4.683 4.640 0.002 0.000 0.217 89 D C 0.297 176.595 176.300 -0.003 0.000 1.050 89 D CA 0.426 54.419 54.000 -0.011 0.000 0.856 89 D CB 0.223 41.051 40.800 0.048 0.000 0.922 89 D HN 0.375 nan 8.370 nan 0.000 0.518 90 E N 0.158 120.245 120.200 -0.188 0.000 2.134 90 E HA 0.244 4.595 4.350 0.002 0.000 0.278 90 E C -0.749 175.671 176.600 -0.300 0.000 0.959 90 E CA -0.493 55.830 56.400 -0.129 0.000 0.783 90 E CB 1.054 30.680 29.700 -0.123 0.000 1.095 90 E HN -0.003 nan 8.360 nan 0.000 0.399 91 W N 3.697 124.949 121.300 -0.080 0.000 2.529 91 W HA 0.368 5.029 4.660 0.002 0.000 0.321 91 W C -0.572 175.851 176.519 -0.160 0.000 1.047 91 W CA -0.640 56.649 57.345 -0.094 0.000 1.216 91 W CB 0.988 30.432 29.460 -0.027 0.000 1.357 91 W HN 0.289 nan 8.180 nan 0.000 0.489 92 I N 4.609 125.189 120.570 0.016 0.000 2.339 92 I HA 0.345 4.516 4.170 0.002 0.000 0.290 92 I C -0.291 175.782 176.117 -0.073 0.000 0.994 92 I CA -1.230 60.009 61.300 -0.101 0.000 1.191 92 I CB 0.800 38.649 38.000 -0.252 0.000 1.343 92 I HN 0.029 nan 8.210 nan 0.000 0.458 93 V N 7.649 127.508 119.914 -0.091 0.000 2.513 93 V HA 0.559 4.680 4.120 0.002 0.000 0.299 93 V C -0.135 175.974 176.094 0.025 0.000 1.035 93 V CA -0.701 61.500 62.300 -0.165 0.000 0.889 93 V CB 2.798 34.294 31.823 -0.545 0.000 0.988 93 V HN 0.606 nan 8.190 nan 0.000 0.440 94 I N 2.761 123.338 120.570 0.012 0.000 2.619 94 I HA 0.894 5.065 4.170 0.002 0.000 0.292 94 I C -0.086 176.123 176.117 0.153 0.000 1.100 94 I CA 0.022 61.410 61.300 0.147 0.000 1.043 94 I CB 2.093 40.235 38.000 0.237 0.000 1.239 94 I HN 0.791 nan 8.210 nan 0.000 0.420 95 G N 3.680 112.615 108.800 0.225 0.000 2.559 95 G HA2 0.725 4.686 3.960 0.002 0.000 0.291 95 G HA3 0.725 4.686 3.960 0.002 0.000 0.291 95 G C -1.494 173.591 174.900 0.308 0.000 1.424 95 G CA -0.242 44.988 45.100 0.217 0.000 0.786 95 G HN 0.947 nan 8.290 nan 0.000 0.485 96 G N -1.615 107.341 108.800 0.260 0.000 2.687 96 G HA2 0.687 4.648 3.960 0.002 0.000 0.291 96 G HA3 0.687 4.648 3.960 0.002 0.000 0.291 96 G C -1.328 173.789 174.900 0.363 0.000 1.420 96 G CA -0.457 44.836 45.100 0.322 0.000 0.796 96 G HN 1.382 nan 8.290 nan 0.000 0.485 97 H N -1.283 117.969 119.070 0.305 0.000 2.463 97 H HA 0.570 5.128 4.556 0.002 0.000 0.332 97 H C 0.810 176.225 175.328 0.145 0.000 1.127 97 H CA -0.914 55.288 56.048 0.255 0.000 1.238 97 H CB 1.581 31.477 29.762 0.222 0.000 1.478 97 H HN 0.465 nan 8.280 nan 0.000 0.499 98 L N -0.892 120.444 121.223 0.187 0.000 2.585 98 L HA 0.229 4.570 4.340 0.002 0.000 0.226 98 L C 0.056 176.973 176.870 0.079 0.000 1.113 98 L CA -0.217 54.661 54.840 0.064 0.000 0.876 98 L CB -0.657 41.404 42.059 0.004 0.000 1.072 98 L HN 0.700 nan 8.230 nan 0.000 0.468 99 D N 0.585 121.108 120.400 0.204 0.000 2.312 99 D HA 0.478 5.119 4.640 0.002 0.000 0.248 99 D C -0.020 176.414 176.300 0.223 0.000 1.086 99 D CA 0.064 54.158 54.000 0.156 0.000 0.948 99 D CB 1.612 42.448 40.800 0.060 0.000 1.162 99 D HN 0.269 nan 8.370 nan 0.000 0.446 100 S N -0.805 114.998 115.700 0.171 0.000 2.627 100 S HA 0.708 5.179 4.470 0.002 0.000 0.283 100 S C -0.651 174.049 174.600 0.166 0.000 1.127 100 S CA -0.767 57.528 58.200 0.158 0.000 0.863 100 S CB 2.112 65.374 63.200 0.102 0.000 1.121 100 S HN 0.715 nan 8.310 nan 0.000 0.479 101 T N 0.122 114.681 114.554 0.008 0.000 2.853 101 T HA 0.539 4.890 4.350 0.002 0.000 0.311 101 T C -0.296 174.239 174.700 -0.275 0.000 1.307 101 T CA -0.588 61.432 62.100 -0.133 0.000 1.019 101 T CB 1.127 69.914 68.868 -0.135 0.000 1.264 101 T HN 1.028 nan 8.240 nan 0.000 0.497 102 I N 0.434 120.811 120.570 -0.322 0.000 4.009 102 I HA 0.723 4.894 4.170 0.002 0.000 0.331 102 I C 0.658 176.642 176.117 -0.221 0.000 1.462 102 I CA -0.512 60.655 61.300 -0.221 0.000 1.117 102 I CB 0.126 38.023 38.000 -0.173 0.000 1.091 102 I HN 0.856 nan 8.210 nan 0.000 0.410 103 G N 1.463 110.080 108.800 -0.305 0.000 2.369 103 G HA2 -0.051 3.910 3.960 0.002 0.000 0.307 103 G HA3 -0.051 3.910 3.960 0.002 0.000 0.307 103 G C 0.284 175.096 174.900 -0.147 0.000 1.327 103 G CA -0.087 44.957 45.100 -0.092 0.000 0.963 103 G HN 0.174 nan 8.290 nan 0.000 0.590 104 S N -0.302 115.462 115.700 0.107 0.000 2.383 104 S HA -0.212 4.259 4.470 0.002 0.000 0.229 104 S C 1.881 176.510 174.600 0.048 0.000 1.030 104 S CA 2.268 60.537 58.200 0.115 0.000 1.002 104 S CB -0.648 62.636 63.200 0.140 0.000 0.829 104 S HN 1.437 nan 8.310 nan 0.000 0.467 105 H N 1.241 120.258 119.070 -0.088 0.000 2.563 105 H HA 0.165 4.722 4.556 0.002 0.000 0.272 105 H C -0.162 175.042 175.328 -0.207 0.000 1.005 105 H CA 0.738 56.723 56.048 -0.104 0.000 1.171 105 H CB -1.764 27.954 29.762 -0.073 0.000 1.351 105 H HN 0.221 nan 8.280 nan 0.000 0.602 106 T N 3.482 117.600 114.554 -0.726 0.000 2.908 106 T HA 0.101 4.452 4.350 0.002 0.000 0.301 106 T C 0.644 174.963 174.700 -0.635 0.000 1.019 106 T CA 0.330 61.898 62.100 -0.886 0.000 1.152 106 T CB 0.234 68.246 68.868 -1.427 0.000 0.966 106 T HN 0.756 nan 8.240 nan 0.000 0.540 107 N N 1.209 119.696 118.700 -0.355 0.000 3.038 107 N HA 0.356 5.097 4.740 0.002 0.000 0.307 107 N C 0.709 176.172 175.510 -0.078 0.000 1.441 107 N CA -0.975 51.988 53.050 -0.144 0.000 0.772 107 N CB 0.541 38.981 38.487 -0.079 0.000 1.651 107 N HN 0.160 nan 8.380 nan 0.000 0.593 108 E N -0.539 119.650 120.200 -0.018 0.000 2.147 108 E HA -0.226 4.125 4.350 0.002 0.000 0.199 108 E C 0.832 177.427 176.600 -0.009 0.000 1.005 108 E CA 1.834 58.236 56.400 0.003 0.000 0.810 108 E CB -0.130 29.575 29.700 0.009 0.000 0.736 108 E HN 0.575 nan 8.360 nan 0.000 0.460 109 Q N -0.237 119.547 119.800 -0.027 0.000 2.408 109 Q HA 0.120 4.461 4.340 0.002 0.000 0.205 109 Q C 0.257 176.232 176.000 -0.043 0.000 0.919 109 Q CA -0.048 55.739 55.803 -0.026 0.000 0.932 109 Q CB 0.571 29.296 28.738 -0.022 0.000 1.058 109 Q HN -0.074 nan 8.270 nan 0.000 0.517 110 S N 0.249 115.903 115.700 -0.077 0.000 2.537 110 S HA 0.124 4.595 4.470 0.002 0.000 0.286 110 S C -0.146 174.409 174.600 -0.075 0.000 1.299 110 S CA -0.335 57.800 58.200 -0.109 0.000 1.067 110 S CB 0.806 63.877 63.200 -0.216 0.000 0.864 110 S HN 0.018 nan 8.310 nan 0.000 0.494 111 V N 3.517 123.395 119.914 -0.060 0.000 2.339 111 V HA 0.463 4.584 4.120 0.002 0.000 0.261 111 V C 0.399 176.467 176.094 -0.043 0.000 1.058 111 V CA -0.332 61.945 62.300 -0.038 0.000 0.897 111 V CB 0.192 31.998 31.823 -0.029 0.000 1.052 111 V HN 0.938 nan 8.190 nan 0.000 0.480 112 A N 7.862 130.664 122.820 -0.030 0.000 2.842 112 A HA 0.630 4.951 4.320 0.002 0.000 0.339 112 A C -1.395 176.197 177.584 0.013 0.000 1.177 112 A CA -1.208 50.816 52.037 -0.022 0.000 0.797 112 A CB 0.852 19.825 19.000 -0.045 0.000 1.094 112 A HN 0.572 nan 8.150 nan 0.000 0.474 113 P HA -0.101 nan 4.420 nan 0.000 0.218 113 P C 1.194 178.512 177.300 0.030 0.000 1.149 113 P CA 1.717 64.827 63.100 0.018 0.000 0.817 113 P CB -0.011 31.690 31.700 0.002 0.000 0.785 114 G N 0.168 108.991 108.800 0.037 0.000 2.395 114 G HA2 -0.237 3.724 3.960 0.002 0.000 0.300 114 G HA3 -0.237 3.724 3.960 0.002 0.000 0.300 114 G C 1.117 176.040 174.900 0.037 0.000 0.998 114 G CA 0.442 45.575 45.100 0.056 0.000 1.046 114 G HN 0.554 nan 8.290 nan 0.000 0.513 115 A N -0.515 122.319 122.820 0.023 0.000 1.873 115 A HA 0.050 4.371 4.320 0.002 0.000 0.215 115 A C 2.121 179.717 177.584 0.021 0.000 1.186 115 A CA 2.231 54.280 52.037 0.019 0.000 0.616 115 A CB -0.219 18.788 19.000 0.013 0.000 0.823 115 A HN 0.510 nan 8.150 nan 0.000 0.442 116 D N -0.520 119.889 120.400 0.015 0.000 2.162 116 D HA -0.046 4.595 4.640 0.002 0.000 0.205 116 D C -0.143 176.181 176.300 0.040 0.000 0.964 116 D CA 0.919 54.930 54.000 0.018 0.000 0.847 116 D CB -0.029 40.767 40.800 -0.005 0.000 0.988 116 D HN 0.289 nan 8.370 nan 0.000 0.480 117 D N -0.021 120.424 120.400 0.074 0.000 2.477 117 D HA 0.172 4.813 4.640 0.002 0.000 0.239 117 D C -1.189 175.167 176.300 0.093 0.000 1.102 117 D CA -0.347 53.741 54.000 0.146 0.000 0.901 117 D CB 0.488 41.459 40.800 0.285 0.000 1.026 117 D HN -0.159 nan 8.370 nan 0.000 0.515 118 D N 2.149 122.490 120.400 -0.099 0.000 2.895 118 D HA 0.276 4.917 4.640 0.002 0.000 0.350 118 D C 1.222 177.458 176.300 -0.106 0.000 1.389 118 D CA -0.172 53.707 54.000 -0.202 0.000 0.812 118 D CB 0.351 40.743 40.800 -0.680 0.000 1.164 118 D HN 0.279 nan 8.370 nan 0.000 0.455 119 A N -0.240 122.564 122.820 -0.027 0.000 1.978 119 A HA -0.160 4.161 4.320 0.002 0.000 0.220 119 A C 2.244 179.852 177.584 0.041 0.000 1.170 119 A CA 2.014 54.063 52.037 0.020 0.000 0.636 119 A CB -0.563 18.457 19.000 0.033 0.000 0.810 119 A HN 0.411 nan 8.150 nan 0.000 0.448 120 S N -0.353 115.359 115.700 0.020 0.000 2.368 120 S HA -0.033 4.439 4.470 0.002 0.000 0.225 120 S C 2.031 176.647 174.600 0.027 0.000 1.030 120 S CA 1.489 59.702 58.200 0.022 0.000 0.999 120 S CB -1.194 61.998 63.200 -0.012 0.000 0.844 120 S HN 0.671 nan 8.310 nan 0.000 0.459 121 G N 2.049 110.855 108.800 0.010 0.000 2.402 121 G HA2 -0.022 3.939 3.960 0.002 0.000 0.216 121 G HA3 -0.022 3.939 3.960 0.002 0.000 0.216 121 G C 1.397 176.368 174.900 0.119 0.000 1.162 121 G CA 0.855 45.983 45.100 0.047 0.000 0.777 121 G HN 0.462 nan 8.290 nan 0.000 0.539 122 I N 2.022 122.666 120.570 0.123 0.000 2.226 122 I HA -0.143 4.028 4.170 0.002 0.000 0.245 122 I C 3.224 179.499 176.117 0.263 0.000 1.100 122 I CA 1.187 62.618 61.300 0.219 0.000 1.374 122 I CB -1.320 36.785 38.000 0.176 0.000 1.057 122 I HN 0.259 nan 8.210 nan 0.000 0.413 123 A N 0.823 123.759 122.820 0.193 0.000 1.933 123 A HA -0.093 4.228 4.320 0.002 0.000 0.218 123 A C 2.590 180.266 177.584 0.154 0.000 1.175 123 A CA 1.897 54.046 52.037 0.187 0.000 0.628 123 A CB -0.724 18.362 19.000 0.143 0.000 0.814 123 A HN 0.412 nan 8.150 nan 0.000 0.444 124 A N -0.451 122.448 122.820 0.133 0.000 1.877 124 A HA -0.027 4.294 4.320 0.002 0.000 0.216 124 A C 2.222 179.879 177.584 0.122 0.000 1.186 124 A CA 1.856 53.966 52.037 0.120 0.000 0.620 124 A CB -1.028 18.046 19.000 0.123 0.000 0.822 124 A HN 0.421 nan 8.150 nan 0.000 0.443 125 V N -0.094 119.915 119.914 0.158 0.000 2.343 125 V HA -0.243 3.878 4.120 0.002 0.000 0.247 125 V C 2.721 178.803 176.094 -0.021 0.000 1.051 125 V CA 2.467 64.847 62.300 0.133 0.000 1.036 125 V CB -1.394 30.565 31.823 0.226 0.000 0.654 125 V HN 0.616 nan 8.190 nan 0.000 0.451 126 T N -0.300 114.317 114.554 0.104 0.000 2.720 126 T HA -0.237 4.114 4.350 0.002 0.000 0.268 126 T C 1.929 176.586 174.700 -0.071 0.000 1.037 126 T CA 1.905 64.032 62.100 0.045 0.000 1.144 126 T CB -0.205 68.859 68.868 0.327 0.000 0.864 126 T HN 0.546 nan 8.240 nan 0.000 0.444 127 E N 0.801 121.000 120.200 -0.000 0.000 2.158 127 E HA -0.035 4.316 4.350 0.002 0.000 0.191 127 E C 2.056 178.618 176.600 -0.063 0.000 0.982 127 E CA 0.486 56.874 56.400 -0.020 0.000 0.823 127 E CB -0.478 29.237 29.700 0.025 0.000 0.766 127 E HN 0.252 nan 8.360 nan 0.000 0.468 128 V N 0.876 120.762 119.914 -0.047 0.000 2.287 128 V HA -0.274 3.847 4.120 0.002 0.000 0.248 128 V C 2.370 178.360 176.094 -0.174 0.000 1.053 128 V CA 1.954 64.230 62.300 -0.040 0.000 1.027 128 V CB -0.478 31.398 31.823 0.088 0.000 0.646 128 V HN 0.328 nan 8.190 nan 0.000 0.447 129 I N -0.412 119.928 120.570 -0.384 0.000 2.163 129 I HA -0.289 3.882 4.170 0.002 0.000 0.243 129 I C 2.757 178.654 176.117 -0.367 0.000 1.085 129 I CA 1.921 62.846 61.300 -0.625 0.000 1.347 129 I CB -0.480 36.949 38.000 -0.953 0.000 1.044 129 I HN 0.231 nan 8.210 nan 0.000 0.408 130 R N 0.835 121.180 120.500 -0.257 0.000 2.083 130 R HA -0.160 4.181 4.340 0.002 0.000 0.237 130 R C 2.312 178.496 176.300 -0.192 0.000 1.137 130 R CA 1.791 57.781 56.100 -0.183 0.000 0.951 130 R CB -0.217 30.014 30.300 -0.115 0.000 0.851 130 R HN 0.174 nan 8.270 nan 0.000 0.434 131 V N 1.491 121.294 119.914 -0.186 0.000 2.343 131 V HA -0.244 3.877 4.120 0.002 0.000 0.247 131 V C 2.410 178.291 176.094 -0.354 0.000 1.051 131 V CA 1.651 63.811 62.300 -0.234 0.000 1.036 131 V CB -0.393 31.335 31.823 -0.159 0.000 0.654 131 V HN 0.341 nan 8.190 nan 0.000 0.451 132 L N 0.768 121.822 121.223 -0.282 0.000 2.083 132 L HA -0.160 4.181 4.340 0.002 0.000 0.209 132 L C 2.747 179.492 176.870 -0.208 0.000 1.083 132 L CA 1.882 56.562 54.840 -0.267 0.000 0.752 132 L CB -0.744 41.268 42.059 -0.078 0.000 0.899 132 L HN 0.571 nan 8.230 nan 0.000 0.433 133 S N -0.715 114.867 115.700 -0.198 0.000 2.383 133 S HA -0.203 4.268 4.470 0.002 0.000 0.227 133 S C 1.839 176.336 174.600 -0.172 0.000 1.026 133 S CA 1.082 59.190 58.200 -0.153 0.000 0.981 133 S CB -0.240 62.865 63.200 -0.158 0.000 0.818 133 S HN 0.306 nan 8.310 nan 0.000 0.472 134 E N 1.884 121.951 120.200 -0.221 0.000 2.204 134 E HA 0.049 4.400 4.350 0.002 0.000 0.195 134 E C 1.180 177.613 176.600 -0.279 0.000 0.990 134 E CA 0.904 57.173 56.400 -0.219 0.000 0.821 134 E CB -0.142 29.425 29.700 -0.221 0.000 0.750 134 E HN 0.576 nan 8.360 nan 0.000 0.477 135 N N 0.657 119.093 118.700 -0.440 0.000 2.235 135 N HA 0.041 4.782 4.740 0.002 0.000 0.209 135 N C -0.679 174.674 175.510 -0.262 0.000 1.122 135 N CA 0.019 52.733 53.050 -0.560 0.000 0.845 135 N CB 0.274 37.858 38.487 -1.505 0.000 1.004 135 N HN 0.155 nan 8.380 nan 0.000 0.499 136 N N 1.354 119.973 118.700 -0.135 0.000 2.699 136 N HA -0.237 4.505 4.740 0.002 0.000 0.256 136 N C -0.602 174.979 175.510 0.118 0.000 0.993 136 N CA 0.441 53.486 53.050 -0.008 0.000 0.759 136 N CB -1.244 37.240 38.487 -0.005 0.000 0.906 136 N HN 0.252 nan 8.380 nan 0.000 0.541 137 F N 1.666 121.593 119.950 -0.038 0.000 2.602 137 F HA 0.073 4.601 4.527 0.002 0.000 0.385 137 F C 0.894 176.742 175.800 0.079 0.000 1.063 137 F CA 0.042 58.112 58.000 0.116 0.000 1.233 137 F CB 0.624 39.706 39.000 0.137 0.000 1.067 137 F HN 0.145 nan 8.300 nan 0.000 0.564 138 Q N 8.944 128.566 119.800 -0.297 0.000 2.523 138 Q HA 0.402 4.743 4.340 0.002 0.000 0.251 138 Q C -2.687 172.904 176.000 -0.681 0.000 1.033 138 Q CA -2.481 53.081 55.803 -0.401 0.000 0.746 138 Q CB 0.690 29.327 28.738 -0.169 0.000 1.189 138 Q HN 0.328 nan 8.270 nan 0.000 0.508 139 P HA 0.102 nan 4.420 nan 0.000 0.272 139 P C -0.265 176.807 177.300 -0.379 0.000 1.223 139 P CA -0.135 62.506 63.100 -0.764 0.000 0.784 139 P CB 1.317 32.649 31.700 -0.613 0.000 0.923 140 K N 0.805 121.048 120.400 -0.262 0.000 2.103 140 K HA -0.012 4.309 4.320 0.002 0.000 0.204 140 K C 1.166 177.636 176.600 -0.216 0.000 1.052 140 K CA 0.971 57.142 56.287 -0.194 0.000 0.945 140 K CB 0.041 32.459 32.500 -0.135 0.000 0.722 140 K HN 0.415 nan 8.250 nan 0.000 0.443 141 R N 0.723 121.081 120.500 -0.237 0.000 2.596 141 R HA 0.249 4.590 4.340 0.002 0.000 0.267 141 R C -0.227 175.833 176.300 -0.399 0.000 1.026 141 R CA -0.430 55.491 56.100 -0.299 0.000 1.087 141 R CB 1.547 31.693 30.300 -0.255 0.000 1.132 141 R HN -0.075 nan 8.270 nan 0.000 0.531 142 S N 1.086 116.406 115.700 -0.633 0.000 2.580 142 S HA 0.337 4.808 4.470 0.002 0.000 0.274 142 S C 0.103 174.350 174.600 -0.588 0.000 1.329 142 S CA -0.269 57.395 58.200 -0.893 0.000 1.036 142 S CB 0.410 62.380 63.200 -2.051 0.000 0.919 142 S HN 0.299 nan 8.310 nan 0.000 0.515 143 I N 1.662 122.047 120.570 -0.309 0.000 2.545 143 I HA 0.593 4.764 4.170 0.002 0.000 0.292 143 I C -0.279 175.865 176.117 0.045 0.000 1.040 143 I CA -0.797 60.410 61.300 -0.155 0.000 1.068 143 I CB 1.904 39.748 38.000 -0.260 0.000 1.251 143 I HN 0.621 nan 8.210 nan 0.000 0.424 144 A N 6.101 128.944 122.820 0.037 0.000 2.318 144 A HA 0.825 5.146 4.320 0.002 0.000 0.317 144 A C -1.224 176.208 177.584 -0.252 0.000 1.159 144 A CA -0.322 51.765 52.037 0.083 0.000 0.799 144 A CB 0.492 19.636 19.000 0.240 0.000 1.194 144 A HN 0.511 nan 8.150 nan 0.000 0.479 145 F N 2.042 122.044 119.950 0.087 0.000 2.411 145 F HA 0.641 5.169 4.527 0.002 0.000 0.352 145 F C 0.394 176.270 175.800 0.127 0.000 1.123 145 F CA -0.253 57.731 58.000 -0.026 0.000 1.044 145 F CB 1.629 40.414 39.000 -0.358 0.000 1.135 145 F HN 0.379 nan 8.300 nan 0.000 0.461 146 M N 3.013 122.766 119.600 0.255 0.000 2.464 146 M HA 0.706 5.187 4.480 0.002 0.000 0.308 146 M C -0.869 175.426 176.300 -0.008 0.000 1.127 146 M CA -0.904 54.455 55.300 0.098 0.000 0.913 146 M CB 2.492 34.954 32.600 -0.229 0.000 1.689 146 M HN 0.622 nan 8.290 nan 0.000 0.445 147 A N 2.883 125.684 122.820 -0.032 0.000 2.360 147 A HA 0.688 5.009 4.320 0.002 0.000 0.309 147 A C -1.574 175.950 177.584 -0.099 0.000 1.311 147 A CA -0.508 51.477 52.037 -0.087 0.000 0.805 147 A CB 0.153 19.059 19.000 -0.157 0.000 1.144 147 A HN 0.716 nan 8.150 nan 0.000 0.486 148 Y N 1.380 121.805 120.300 0.208 0.000 2.319 148 Y HA 0.458 5.009 4.550 0.002 0.000 0.328 148 Y C 1.039 177.010 175.900 0.118 0.000 1.133 148 Y CA 0.034 58.234 58.100 0.167 0.000 1.265 148 Y CB 0.901 39.448 38.460 0.144 0.000 1.218 148 Y HN 0.761 nan 8.280 nan 0.000 0.508 149 A N 2.525 125.494 122.820 0.248 0.000 2.351 149 A HA 0.559 4.881 4.320 0.002 0.000 0.257 149 A C 0.942 178.489 177.584 -0.061 0.000 1.087 149 A CA -0.106 52.007 52.037 0.127 0.000 0.798 149 A CB -0.558 18.603 19.000 0.268 0.000 1.033 149 A HN 1.720 nan 8.150 nan 0.000 0.488 150 A N 0.263 122.958 122.820 -0.208 0.000 2.832 150 A HA -0.172 4.149 4.320 0.002 0.000 0.280 150 A C 1.311 178.623 177.584 -0.454 0.000 1.464 150 A CA 1.243 52.955 52.037 -0.541 0.000 0.804 150 A CB -1.960 16.479 19.000 -0.936 0.000 1.020 150 A HN 1.015 nan 8.150 nan 0.000 0.563 151 E N 0.067 120.079 120.200 -0.314 0.000 2.150 151 E HA -0.181 4.170 4.350 0.002 0.000 0.193 151 E C 1.518 177.874 176.600 -0.408 0.000 0.985 151 E CA 1.396 57.569 56.400 -0.378 0.000 0.814 151 E CB -0.053 29.342 29.700 -0.509 0.000 0.752 151 E HN 0.776 nan 8.360 nan 0.000 0.466 152 E N 0.225 120.191 120.200 -0.389 0.000 2.347 152 E HA -0.079 4.273 4.350 0.002 0.000 0.196 152 E C 1.498 177.951 176.600 -0.245 0.000 1.008 152 E CA 0.819 57.069 56.400 -0.250 0.000 0.852 152 E CB 0.324 29.943 29.700 -0.135 0.000 0.783 152 E HN 0.232 nan 8.360 nan 0.000 0.505 153 V N -3.324 116.334 119.914 -0.426 0.000 2.887 153 V HA 0.643 4.764 4.120 0.002 0.000 0.370 153 V C 0.719 176.598 176.094 -0.359 0.000 1.322 153 V CA 0.007 62.042 62.300 -0.442 0.000 1.267 153 V CB 0.153 31.467 31.823 -0.848 0.000 1.344 153 V HN 0.116 nan 8.190 nan 0.000 0.573 154 G N 0.978 109.616 108.800 -0.271 0.000 2.186 154 G HA2 -0.141 3.820 3.960 0.002 0.000 0.130 154 G HA3 -0.141 3.820 3.960 0.002 0.000 0.130 154 G C 0.127 174.887 174.900 -0.233 0.000 1.031 154 G CA -0.342 44.631 45.100 -0.211 0.000 0.697 154 G HN 1.151 nan 8.290 nan 0.000 0.494 155 L N -2.054 119.005 121.223 -0.273 0.000 3.717 155 L HA -0.298 4.043 4.340 0.002 0.000 0.414 155 L C 2.270 178.976 176.870 -0.273 0.000 1.228 155 L CA 1.285 55.954 54.840 -0.285 0.000 0.918 155 L CB -1.567 40.319 42.059 -0.288 0.000 1.865 155 L HN 0.539 nan 8.230 nan 0.000 0.922 156 R N 0.577 120.910 120.500 -0.279 0.000 2.066 156 R HA -0.068 4.274 4.340 0.002 0.000 0.232 156 R C 2.268 178.437 176.300 -0.220 0.000 1.131 156 R CA 1.560 57.534 56.100 -0.210 0.000 0.955 156 R CB -0.270 29.914 30.300 -0.194 0.000 0.851 156 R HN 0.587 nan 8.270 nan 0.000 0.432 157 G N 0.869 109.498 108.800 -0.285 0.000 2.418 157 G HA2 -0.292 3.670 3.960 0.002 0.000 0.217 157 G HA3 -0.292 3.670 3.960 0.002 0.000 0.217 157 G C 1.571 176.410 174.900 -0.100 0.000 1.158 157 G CA 1.060 45.955 45.100 -0.343 0.000 0.771 157 G HN 0.453 nan 8.290 nan 0.000 0.545 158 S N -0.212 115.336 115.700 -0.253 0.000 2.406 158 S HA -0.073 4.399 4.470 0.002 0.000 0.228 158 S C 2.148 176.453 174.600 -0.493 0.000 1.020 158 S CA 1.335 59.212 58.200 -0.538 0.000 0.965 158 S CB -0.326 62.238 63.200 -1.060 0.000 0.798 158 S HN 0.458 nan 8.310 nan 0.000 0.488 159 Q N 0.925 120.514 119.800 -0.352 0.000 2.061 159 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 159 Q C 1.635 177.516 176.000 -0.197 0.000 0.984 159 Q CA 1.846 57.483 55.803 -0.276 0.000 0.846 159 Q CB -0.310 28.314 28.738 -0.190 0.000 0.902 159 Q HN 0.574 nan 8.270 nan 0.000 0.421 160 D N 0.398 120.738 120.400 -0.100 0.000 2.097 160 D HA -0.131 4.510 4.640 0.002 0.000 0.195 160 D C 1.996 178.298 176.300 0.002 0.000 0.989 160 D CA 0.866 54.876 54.000 0.017 0.000 0.827 160 D CB -0.217 40.708 40.800 0.208 0.000 0.966 160 D HN 0.179 nan 8.370 nan 0.000 0.456 161 L N 0.542 121.755 121.223 -0.016 0.000 2.017 161 L HA -0.157 4.184 4.340 0.002 0.000 0.208 161 L C 2.500 179.201 176.870 -0.281 0.000 1.073 161 L CA 1.223 56.042 54.840 -0.036 0.000 0.745 161 L CB -0.345 41.764 42.059 0.082 0.000 0.894 161 L HN -0.022 nan 8.230 nan 0.000 0.432 162 A N 0.079 122.456 122.820 -0.739 0.000 1.902 162 A HA -0.218 4.103 4.320 0.002 0.000 0.217 162 A C 2.005 179.478 177.584 -0.185 0.000 1.181 162 A CA 2.013 53.472 52.037 -0.962 0.000 0.623 162 A CB -0.570 17.716 19.000 -1.190 0.000 0.818 162 A HN 0.445 nan 8.150 nan 0.000 0.443 163 N N -0.697 117.923 118.700 -0.135 0.000 2.188 163 N HA -0.126 4.615 4.740 0.002 0.000 0.184 163 N C 1.833 177.380 175.510 0.061 0.000 1.018 163 N CA 1.501 54.543 53.050 -0.012 0.000 0.858 163 N CB -0.413 38.053 38.487 -0.036 0.000 0.989 163 N HN 0.576 nan 8.380 nan 0.000 0.426 164 Q N -0.102 119.745 119.800 0.077 0.000 2.079 164 Q HA -0.046 4.295 4.340 0.002 0.000 0.200 164 Q C 1.484 177.602 176.000 0.196 0.000 0.974 164 Q CA 1.367 57.244 55.803 0.125 0.000 0.840 164 Q CB -0.436 28.382 28.738 0.133 0.000 0.898 164 Q HN 0.351 nan 8.270 nan 0.000 0.430 165 Y N 0.717 121.042 120.300 0.041 0.000 2.181 165 Y HA -0.179 4.372 4.550 0.002 0.000 0.288 165 Y C 2.231 178.226 175.900 0.158 0.000 1.146 165 Y CA 1.611 59.750 58.100 0.066 0.000 1.164 165 Y CB -0.334 38.209 38.460 0.139 0.000 0.982 165 Y HN 0.146 nan 8.280 nan 0.000 0.515 166 K N 0.036 120.675 120.400 0.398 0.000 1.985 166 K HA -0.196 4.125 4.320 0.002 0.000 0.210 166 K C 2.447 179.142 176.600 0.158 0.000 1.047 166 K CA 1.859 58.341 56.287 0.325 0.000 0.932 166 K CB -0.390 32.239 32.500 0.216 0.000 0.716 166 K HN 0.372 nan 8.250 nan 0.000 0.439 167 S N 0.513 116.277 115.700 0.105 0.000 2.419 167 S HA -0.148 4.323 4.470 0.002 0.000 0.235 167 S C 1.393 176.019 174.600 0.043 0.000 1.019 167 S CA 1.365 59.599 58.200 0.057 0.000 0.982 167 S CB -0.275 62.949 63.200 0.040 0.000 0.789 167 S HN 0.404 nan 8.310 nan 0.000 0.490 168 E N 0.709 120.932 120.200 0.038 0.000 2.502 168 E HA 0.236 4.587 4.350 0.002 0.000 0.194 168 E C 1.216 177.820 176.600 0.007 0.000 1.062 168 E CA 0.143 56.539 56.400 -0.006 0.000 0.867 168 E CB -0.387 29.264 29.700 -0.081 0.000 0.888 168 E HN 0.739 nan 8.360 nan 0.000 0.510 169 G N 2.435 111.270 108.800 0.059 0.000 2.179 169 G HA2 -0.351 3.610 3.960 0.002 0.000 0.257 169 G HA3 -0.351 3.610 3.960 0.002 0.000 0.257 169 G C 0.015 174.976 174.900 0.101 0.000 1.010 169 G CA 0.308 45.460 45.100 0.086 0.000 0.736 169 G HN 0.177 nan 8.290 nan 0.000 0.513 170 K N 0.371 120.810 120.400 0.066 0.000 2.412 170 K HA 0.129 4.450 4.320 0.002 0.000 0.281 170 K C 0.651 177.372 176.600 0.201 0.000 1.027 170 K CA -0.162 56.141 56.287 0.027 0.000 0.989 170 K CB 0.376 32.648 32.500 -0.379 0.000 0.935 170 K HN 0.353 nan 8.250 nan 0.000 0.475 171 N N 3.513 122.366 118.700 0.256 0.000 2.663 171 N HA 0.050 4.791 4.740 0.002 0.000 0.250 171 N C -1.019 174.628 175.510 0.229 0.000 1.129 171 N CA -0.422 52.783 53.050 0.259 0.000 0.995 171 N CB 0.499 39.099 38.487 0.188 0.000 1.324 171 N HN 0.136 nan 8.380 nan 0.000 0.512 172 V N 4.530 124.494 119.914 0.082 0.000 2.372 172 V HA 0.013 4.134 4.120 0.002 0.000 0.261 172 V C 1.492 177.582 176.094 -0.006 0.000 1.055 172 V CA -0.295 61.938 62.300 -0.111 0.000 0.930 172 V CB 1.081 32.485 31.823 -0.698 0.000 1.031 172 V HN 0.484 nan 8.190 nan 0.000 0.479 173 V N 3.682 123.580 119.914 -0.026 0.000 2.548 173 V HA -0.015 4.106 4.120 0.002 0.000 0.249 173 V C 0.902 176.884 176.094 -0.188 0.000 1.055 173 V CA 1.516 63.772 62.300 -0.073 0.000 1.065 173 V CB -0.307 31.449 31.823 -0.111 0.000 0.681 173 V HN 1.006 nan 8.190 nan 0.000 0.462 174 S N -1.294 114.254 115.700 -0.253 0.000 2.556 174 S HA 0.748 5.219 4.470 0.002 0.000 0.280 174 S C -0.999 173.445 174.600 -0.259 0.000 1.141 174 S CA -0.131 57.785 58.200 -0.472 0.000 0.883 174 S CB 1.665 64.308 63.200 -0.928 0.000 1.103 174 S HN 0.748 nan 8.310 nan 0.000 0.453 175 A N 2.062 124.798 122.820 -0.141 0.000 2.375 175 A HA 0.753 5.074 4.320 0.002 0.000 0.291 175 A C -1.031 176.679 177.584 0.210 0.000 1.160 175 A CA -0.603 51.340 52.037 -0.156 0.000 0.747 175 A CB 0.979 19.569 19.000 -0.684 0.000 1.170 175 A HN 1.226 nan 8.150 nan 0.000 0.458 176 L N 1.842 123.165 121.223 0.167 0.000 2.289 176 L HA 0.682 5.023 4.340 0.002 0.000 0.285 176 L C -0.072 176.890 176.870 0.153 0.000 1.049 176 L CA -0.044 54.850 54.840 0.090 0.000 0.804 176 L CB 1.573 43.477 42.059 -0.258 0.000 1.195 176 L HN 0.758 nan 8.230 nan 0.000 0.428 177 Q N 4.264 124.168 119.800 0.173 0.000 2.316 177 Q HA 0.637 4.978 4.340 0.002 0.000 0.264 177 Q C -1.915 174.188 176.000 0.171 0.000 0.987 177 Q CA -0.212 55.740 55.803 0.249 0.000 0.852 177 Q CB 1.524 30.458 28.738 0.327 0.000 1.287 177 Q HN 0.729 nan 8.270 nan 0.000 0.448 178 L N 3.585 124.925 121.223 0.195 0.000 2.316 178 L HA 0.528 4.869 4.340 0.002 0.000 0.280 178 L C -0.984 175.968 176.870 0.138 0.000 1.006 178 L CA -0.675 54.240 54.840 0.124 0.000 0.836 178 L CB 1.633 43.755 42.059 0.105 0.000 1.221 178 L HN 0.613 nan 8.230 nan 0.000 0.418 179 D N 4.342 124.827 120.400 0.142 0.000 2.358 179 D HA 0.554 5.195 4.640 0.002 0.000 0.253 179 D C -0.378 176.050 176.300 0.213 0.000 1.288 179 D CA -0.050 54.067 54.000 0.195 0.000 0.950 179 D CB 1.669 42.659 40.800 0.316 0.000 1.197 179 D HN 0.696 nan 8.370 nan 0.000 0.550 180 A N 2.850 125.710 122.820 0.068 0.000 1.836 180 A HA -0.013 4.308 4.320 0.002 0.000 0.291 180 A C 0.643 178.011 177.584 -0.359 0.000 1.178 180 A CA 0.762 52.787 52.037 -0.020 0.000 0.617 180 A CB -2.136 16.998 19.000 0.223 0.000 1.606 180 A HN 0.828 nan 8.150 nan 0.000 0.267 181 T N -1.689 112.618 114.554 -0.410 0.000 3.170 181 T HA 0.416 4.767 4.350 0.002 0.000 0.288 181 T C 0.433 174.885 174.700 -0.412 0.000 0.992 181 T CA 0.671 62.243 62.100 -0.881 0.000 0.909 181 T CB 0.076 68.469 68.868 -0.790 0.000 1.133 181 T HN 0.899 nan 8.240 nan 0.000 0.530 182 N N 0.517 119.182 118.700 -0.059 0.000 2.232 182 N HA 0.231 4.972 4.740 0.002 0.000 0.240 182 N C -1.482 174.163 175.510 0.226 0.000 1.307 182 N CA -0.567 52.575 53.050 0.152 0.000 0.859 182 N CB 0.622 39.156 38.487 0.078 0.000 1.260 182 N HN 0.570 nan 8.380 nan 0.000 0.501 183 Y N 0.862 121.202 120.300 0.066 0.000 2.332 183 Y HA 0.383 4.934 4.550 0.002 0.000 0.326 183 Y C -0.420 175.359 175.900 -0.200 0.000 0.978 183 Y CA -1.025 57.029 58.100 -0.076 0.000 1.205 183 Y CB 0.893 39.294 38.460 -0.097 0.000 1.131 183 Y HN -0.197 nan 8.280 nan 0.000 0.462 184 K N 4.734 124.642 120.400 -0.819 0.000 2.142 184 K HA 0.242 4.563 4.320 0.002 0.000 0.250 184 K C 0.902 177.114 176.600 -0.647 0.000 1.148 184 K CA 0.322 56.074 56.287 -0.893 0.000 1.040 184 K CB -0.119 31.790 32.500 -0.986 0.000 1.569 184 K HN 1.061 nan 8.250 nan 0.000 0.361 185 G N 1.261 109.845 108.800 -0.361 0.000 2.572 185 G HA2 -0.055 3.906 3.960 0.002 0.000 0.216 185 G HA3 -0.055 3.906 3.960 0.002 0.000 0.216 185 G C 0.060 174.927 174.900 -0.055 0.000 1.133 185 G CA 0.105 45.125 45.100 -0.133 0.000 0.791 185 G HN 0.510 nan 8.290 nan 0.000 0.538 186 S N -1.699 113.969 115.700 -0.053 0.000 2.709 186 S HA 0.622 5.093 4.470 0.002 0.000 0.302 186 S C 1.258 175.840 174.600 -0.030 0.000 1.127 186 S CA -0.087 58.110 58.200 -0.005 0.000 0.905 186 S CB 1.612 64.845 63.200 0.054 0.000 1.151 186 S HN 0.216 nan 8.310 nan 0.000 0.510 187 A N 0.171 122.987 122.820 -0.007 0.000 1.933 187 A HA -0.052 4.269 4.320 0.002 0.000 0.218 187 A C 0.858 178.440 177.584 -0.005 0.000 1.175 187 A CA 1.404 53.433 52.037 -0.013 0.000 0.628 187 A CB -0.628 18.370 19.000 -0.002 0.000 0.814 187 A HN 0.730 nan 8.150 nan 0.000 0.444 188 Q N 0.320 120.130 119.800 0.017 0.000 2.394 188 Q HA 0.195 4.537 4.340 0.002 0.000 0.248 188 Q C 0.334 176.369 176.000 0.058 0.000 0.992 188 Q CA 0.256 56.074 55.803 0.025 0.000 0.888 188 Q CB 0.602 29.360 28.738 0.034 0.000 1.257 188 Q HN 0.409 nan 8.270 nan 0.000 0.462 189 D N -0.009 120.420 120.400 0.048 0.000 2.137 189 D HA -0.010 4.631 4.640 0.002 0.000 0.202 189 D C -0.161 176.142 176.300 0.005 0.000 0.970 189 D CA 1.000 55.050 54.000 0.083 0.000 0.837 189 D CB 0.524 41.316 40.800 -0.014 0.000 0.981 189 D HN 0.173 nan 8.370 nan 0.000 0.475 190 V N 1.020 120.871 119.914 -0.106 0.000 2.760 190 V HA 0.324 4.445 4.120 0.002 0.000 0.309 190 V C -0.381 175.581 176.094 -0.219 0.000 1.077 190 V CA -0.775 61.359 62.300 -0.277 0.000 0.910 190 V CB 2.999 34.438 31.823 -0.639 0.000 1.008 190 V HN -0.257 nan 8.190 nan 0.000 0.424 191 V N 4.584 124.387 119.914 -0.185 0.000 2.443 191 V HA 0.488 4.609 4.120 0.002 0.000 0.293 191 V C -0.733 175.232 176.094 -0.215 0.000 1.021 191 V CA -0.499 61.729 62.300 -0.120 0.000 0.848 191 V CB 1.444 33.338 31.823 0.119 0.000 0.998 191 V HN 0.669 nan 8.190 nan 0.000 0.424 192 F N 4.883 124.730 119.950 -0.171 0.000 2.427 192 F HA 0.426 4.954 4.527 0.001 0.000 0.352 192 F C 0.564 176.367 175.800 0.006 0.000 1.100 192 F CA -0.513 57.412 58.000 -0.126 0.000 1.191 192 F CB 0.703 39.549 39.000 -0.256 0.000 1.128 192 F HN 0.212 nan 8.300 nan 0.000 0.533 193 I N 3.039 123.681 120.570 0.120 0.000 2.416 193 I HA 0.055 4.226 4.170 0.002 0.000 0.288 193 I C 1.283 177.443 176.117 0.073 0.000 1.051 193 I CA 0.089 61.404 61.300 0.026 0.000 1.375 193 I CB 0.995 38.883 38.000 -0.187 0.000 1.407 193 I HN 0.736 nan 8.210 nan 0.000 0.516 194 T N 0.230 114.840 114.554 0.094 0.000 3.023 194 T HA 0.086 4.438 4.350 0.002 0.000 0.253 194 T C 0.273 174.981 174.700 0.013 0.000 1.038 194 T CA -0.422 61.732 62.100 0.090 0.000 0.962 194 T CB -0.122 68.819 68.868 0.122 0.000 1.018 194 T HN 0.573 nan 8.240 nan 0.000 0.521 195 D N 0.583 120.981 120.400 -0.003 0.000 2.175 195 D HA 0.185 4.827 4.640 0.002 0.000 0.248 195 D C -0.338 175.978 176.300 0.026 0.000 1.047 195 D CA -1.028 52.937 54.000 -0.059 0.000 0.883 195 D CB 0.368 41.147 40.800 -0.035 0.000 1.180 195 D HN 0.292 nan 8.370 nan 0.000 0.438 196 Y N -1.140 118.964 120.300 -0.327 0.000 4.177 196 Y HA -0.266 4.285 4.550 0.002 0.000 0.227 196 Y C 0.494 176.138 175.900 -0.427 0.000 1.154 196 Y CA 1.104 58.788 58.100 -0.694 0.000 1.887 196 Y CB -2.288 35.986 38.460 -0.310 0.000 1.594 196 Y HN 0.803 nan 8.280 nan 0.000 0.668 197 T N -4.225 110.246 114.554 -0.140 0.000 2.841 197 T HA 0.460 4.811 4.350 0.002 0.000 0.296 197 T C -1.135 173.694 174.700 0.215 0.000 1.166 197 T CA -0.974 61.221 62.100 0.159 0.000 1.007 197 T CB 2.935 71.870 68.868 0.112 0.000 1.253 197 T HN 0.133 nan 8.240 nan 0.000 0.511 198 D N 0.572 121.144 120.400 0.287 0.000 2.280 198 D HA 0.260 4.901 4.640 0.002 0.000 0.236 198 D C 1.373 177.788 176.300 0.191 0.000 1.082 198 D CA -0.266 53.895 54.000 0.267 0.000 0.834 198 D CB 2.059 43.061 40.800 0.336 0.000 1.100 198 D HN 0.641 nan 8.370 nan 0.000 0.486 199 S N 3.184 118.961 115.700 0.130 0.000 2.402 199 S HA -0.162 4.309 4.470 0.002 0.000 0.229 199 S C 1.415 176.068 174.600 0.089 0.000 1.021 199 S CA 0.858 59.105 58.200 0.079 0.000 0.974 199 S CB -0.246 62.977 63.200 0.038 0.000 0.800 199 S HN 0.577 nan 8.310 nan 0.000 0.484 200 N N 0.436 119.211 118.700 0.125 0.000 2.084 200 N HA -0.012 4.729 4.740 0.002 0.000 0.190 200 N C 1.498 177.150 175.510 0.237 0.000 1.030 200 N CA 1.426 54.560 53.050 0.140 0.000 0.849 200 N CB -0.311 38.247 38.487 0.118 0.000 1.012 200 N HN 0.383 nan 8.380 nan 0.000 0.423 201 F N 1.970 121.971 119.950 0.086 0.000 2.113 201 F HA -0.098 4.430 4.527 0.002 0.000 0.297 201 F C 2.213 178.076 175.800 0.105 0.000 1.103 201 F CA 1.246 59.322 58.000 0.127 0.000 1.248 201 F CB -1.006 38.066 39.000 0.119 0.000 0.999 201 F HN -0.074 nan 8.300 nan 0.000 0.475 202 T N 0.869 115.377 114.554 -0.076 0.000 2.684 202 T HA -0.213 4.138 4.350 0.002 0.000 0.267 202 T C 1.904 176.395 174.700 -0.347 0.000 1.036 202 T CA 1.659 63.564 62.100 -0.324 0.000 1.148 202 T CB -0.287 68.491 68.868 -0.150 0.000 0.863 202 T HN 0.259 nan 8.240 nan 0.000 0.436 203 Q N -0.048 119.689 119.800 -0.105 0.000 2.124 203 Q HA -0.099 4.243 4.340 0.002 0.000 0.202 203 Q C 2.043 178.010 176.000 -0.056 0.000 0.977 203 Q CA 1.302 57.058 55.803 -0.078 0.000 0.850 203 Q CB -0.571 28.171 28.738 0.006 0.000 0.901 203 Q HN 0.714 nan 8.270 nan 0.000 0.429 204 Y N 1.388 121.657 120.300 -0.052 0.000 2.128 204 Y HA -0.218 4.333 4.550 0.002 0.000 0.284 204 Y C 2.035 177.903 175.900 -0.053 0.000 1.154 204 Y CA 1.390 59.501 58.100 0.017 0.000 1.149 204 Y CB -0.446 38.117 38.460 0.171 0.000 0.976 204 Y HN 0.012 nan 8.280 nan 0.000 0.505 205 L N -0.148 120.899 121.223 -0.294 0.000 2.079 205 L HA -0.231 4.110 4.340 0.002 0.000 0.210 205 L C 2.627 179.199 176.870 -0.497 0.000 1.081 205 L CA 1.943 56.527 54.840 -0.426 0.000 0.752 205 L CB -1.208 40.611 42.059 -0.400 0.000 0.896 205 L HN 0.436 nan 8.230 nan 0.000 0.433 206 T N -3.359 110.794 114.554 -0.668 0.000 2.867 206 T HA -0.215 4.136 4.350 0.002 0.000 0.268 206 T C 1.749 176.245 174.700 -0.341 0.000 1.057 206 T CA 1.059 62.742 62.100 -0.696 0.000 1.136 206 T CB -0.212 68.273 68.868 -0.639 0.000 0.874 206 T HN 0.377 nan 8.240 nan 0.000 0.466 207 Q N 0.607 120.254 119.800 -0.255 0.000 2.119 207 Q HA 0.146 4.487 4.340 0.002 0.000 0.201 207 Q C 2.416 178.288 176.000 -0.214 0.000 0.972 207 Q CA 1.176 56.876 55.803 -0.171 0.000 0.847 207 Q CB -0.420 28.249 28.738 -0.116 0.000 0.903 207 Q HN 0.516 nan 8.270 nan 0.000 0.433 208 L N -0.175 120.873 121.223 -0.292 0.000 2.093 208 L HA -0.171 4.170 4.340 0.002 0.000 0.208 208 L C 2.410 179.255 176.870 -0.042 0.000 1.085 208 L CA 0.948 55.705 54.840 -0.139 0.000 0.755 208 L CB -0.400 41.589 42.059 -0.116 0.000 0.904 208 L HN 0.357 nan 8.230 nan 0.000 0.435 209 M N -0.487 119.056 119.600 -0.096 0.000 2.117 209 M HA -0.202 4.279 4.480 0.002 0.000 0.262 209 M C 1.809 178.125 176.300 0.025 0.000 1.065 209 M CA 1.573 56.856 55.300 -0.028 0.000 1.114 209 M CB -0.590 31.958 32.600 -0.086 0.000 1.361 209 M HN 0.201 nan 8.290 nan 0.000 0.408 210 D N 0.273 120.681 120.400 0.013 0.000 2.123 210 D HA -0.182 4.459 4.640 0.002 0.000 0.196 210 D C 1.859 178.122 176.300 -0.061 0.000 0.992 210 D CA 1.457 55.474 54.000 0.030 0.000 0.833 210 D CB -0.257 40.560 40.800 0.029 0.000 0.954 210 D HN 0.354 nan 8.370 nan 0.000 0.455 211 E N -0.617 119.476 120.200 -0.178 0.000 2.033 211 E HA -0.125 4.226 4.350 0.002 0.000 0.189 211 E C 1.432 177.836 176.600 -0.326 0.000 0.979 211 E CA 1.135 57.316 56.400 -0.365 0.000 0.802 211 E CB -0.157 29.121 29.700 -0.704 0.000 0.763 211 E HN 0.311 nan 8.360 nan 0.000 0.449 212 Y N -0.888 119.395 120.300 -0.028 0.000 2.507 212 Y HA 0.372 4.923 4.550 0.001 0.000 0.263 212 Y C 0.629 176.516 175.900 -0.021 0.000 1.093 212 Y CA 0.131 58.215 58.100 -0.026 0.000 1.285 212 Y CB 0.687 39.126 38.460 -0.035 0.000 1.115 212 Y HN -0.070 nan 8.280 nan 0.000 0.533 213 L N 2.178 123.469 121.223 0.113 0.000 2.960 213 L HA 0.281 4.622 4.340 0.002 0.000 0.274 213 L C -1.735 175.164 176.870 0.049 0.000 1.327 213 L CA -0.956 53.921 54.840 0.061 0.000 0.860 213 L CB 0.966 43.041 42.059 0.026 0.000 1.239 213 L HN -0.100 nan 8.230 nan 0.000 0.551 214 P HA -0.138 nan 4.420 nan 0.000 0.223 214 P C 1.416 178.732 177.300 0.028 0.000 1.151 214 P CA 1.055 64.175 63.100 0.033 0.000 0.787 214 P CB 0.346 32.054 31.700 0.014 0.000 0.788 215 S N -1.171 114.542 115.700 0.021 0.000 2.527 215 S HA 0.038 4.509 4.470 0.002 0.000 0.222 215 S C 0.995 175.600 174.600 0.008 0.000 0.985 215 S CA -0.146 58.060 58.200 0.011 0.000 0.921 215 S CB -1.008 62.197 63.200 0.008 0.000 0.772 215 S HN 0.020 nan 8.310 nan 0.000 0.529 216 L N 2.517 123.751 121.223 0.018 0.000 2.418 216 L HA 0.433 4.775 4.340 0.002 0.000 0.265 216 L C 0.618 177.506 176.870 0.031 0.000 1.143 216 L CA -0.567 54.282 54.840 0.015 0.000 0.809 216 L CB 1.149 43.205 42.059 -0.004 0.000 1.124 216 L HN 0.263 nan 8.230 nan 0.000 0.456 217 T N -1.315 113.240 114.554 0.003 0.000 2.918 217 T HA 0.660 5.011 4.350 0.002 0.000 0.286 217 T C -0.781 173.921 174.700 0.005 0.000 1.026 217 T CA -0.628 61.435 62.100 -0.061 0.000 1.031 217 T CB 1.605 70.423 68.868 -0.082 0.000 1.046 217 T HN 0.476 nan 8.240 nan 0.000 0.479 218 Y N -0.991 119.294 120.300 -0.024 0.000 2.581 218 Y HA 0.888 5.439 4.550 0.001 0.000 0.345 218 Y C -0.048 175.815 175.900 -0.062 0.000 1.036 218 Y CA -1.332 56.724 58.100 -0.074 0.000 1.042 218 Y CB 1.208 39.647 38.460 -0.035 0.000 1.289 218 Y HN 1.029 nan 8.280 nan 0.000 0.471 219 G N 0.653 109.475 108.800 0.035 0.000 3.086 219 G HA2 0.742 4.703 3.960 0.002 0.000 0.282 219 G HA3 0.742 4.703 3.960 0.002 0.000 0.282 219 G C -2.252 172.500 174.900 -0.246 0.000 1.343 219 G CA -1.110 44.012 45.100 0.037 0.000 0.895 219 G HN 0.496 nan 8.290 nan 0.000 0.557 220 F N -0.742 119.347 119.950 0.232 0.000 2.601 220 F HA 0.669 5.197 4.527 0.002 0.000 0.309 220 F C -0.524 175.370 175.800 0.157 0.000 1.089 220 F CA -0.600 57.530 58.000 0.218 0.000 0.940 220 F CB 3.035 42.142 39.000 0.179 0.000 1.273 220 F HN 0.419 nan 8.300 nan 0.000 0.450 221 D N -0.525 120.056 120.400 0.301 0.000 2.665 221 D HA 0.468 5.109 4.640 0.002 0.000 0.287 221 D C -1.328 175.037 176.300 0.109 0.000 1.266 221 D CA -0.237 53.881 54.000 0.196 0.000 0.830 221 D CB 2.342 43.268 40.800 0.211 0.000 1.356 221 D HN 0.547 nan 8.370 nan 0.000 0.437 222 T N -1.982 112.589 114.554 0.028 0.000 2.912 222 T HA 0.426 4.777 4.350 0.002 0.000 0.288 222 T C 1.090 175.633 174.700 -0.261 0.000 1.030 222 T CA -0.517 61.538 62.100 -0.075 0.000 1.020 222 T CB 1.144 69.970 68.868 -0.069 0.000 1.056 222 T HN 0.434 nan 8.240 nan 0.000 0.480 223 c N 0.596 118.982 118.600 -0.356 0.000 2.475 223 c HA 0.461 5.032 4.570 0.002 0.000 0.279 223 c C 2.460 176.192 174.090 -0.597 0.000 1.322 223 c CA 1.001 56.908 56.329 -0.704 0.000 1.734 223 c CB -1.473 40.627 42.510 -0.684 0.000 2.005 223 c HN 1.324 nan 8.230 nan 0.000 0.495 224 G N -0.688 107.970 108.800 -0.236 0.000 2.175 224 G HA2 -0.202 3.759 3.960 0.002 0.000 0.244 224 G HA3 -0.202 3.759 3.960 0.002 0.000 0.244 224 G C -0.075 174.940 174.900 0.192 0.000 0.982 224 G CA 0.644 45.727 45.100 -0.029 0.000 0.641 224 G HN 1.001 nan 8.290 nan 0.000 0.527 225 Y N -4.098 116.174 120.300 -0.047 0.000 2.779 225 Y HA 0.723 5.274 4.550 0.002 0.000 0.340 225 Y C -0.160 175.588 175.900 -0.254 0.000 1.252 225 Y CA -1.495 56.578 58.100 -0.045 0.000 1.072 225 Y CB 0.522 38.925 38.460 -0.095 0.000 1.343 225 Y HN 1.077 nan 8.280 nan 0.000 0.450 226 A N 0.866 123.314 122.820 -0.621 0.000 2.797 226 A HA 0.404 4.725 4.320 0.002 0.000 0.296 226 A C 0.866 178.025 177.584 -0.708 0.000 1.580 226 A CA 0.119 51.494 52.037 -1.103 0.000 1.277 226 A CB -1.618 16.768 19.000 -1.023 0.000 1.101 226 A HN 1.309 nan 8.150 nan 0.000 0.562 227 c N 0.258 118.357 118.600 -0.835 0.000 2.673 227 c HA 0.536 5.107 4.570 0.002 0.000 0.264 227 c C 1.033 174.953 174.090 -0.284 0.000 1.304 227 c CA 0.323 56.199 56.329 -0.755 0.000 1.727 227 c CB -1.426 40.456 42.510 -1.046 0.000 1.932 227 c HN 0.707 nan 8.230 nan 0.000 0.563 228 S N -0.642 114.880 115.700 -0.298 0.000 2.724 228 S HA 0.262 4.733 4.470 0.002 0.000 0.278 228 S C -0.508 173.912 174.600 -0.299 0.000 1.190 228 S CA -0.270 57.857 58.200 -0.122 0.000 0.860 228 S CB 0.639 63.950 63.200 0.185 0.000 1.206 228 S HN 0.332 nan 8.310 nan 0.000 0.507 229 D N 0.587 120.943 120.400 -0.072 0.000 2.310 229 D HA -0.064 4.577 4.640 0.002 0.000 0.212 229 D C 1.424 177.685 176.300 -0.065 0.000 0.965 229 D CA 1.435 55.312 54.000 -0.206 0.000 0.879 229 D CB -0.319 40.282 40.800 -0.331 0.000 0.921 229 D HN 0.753 nan 8.370 nan 0.000 0.510 230 H N 0.514 119.654 119.070 0.116 0.000 2.422 230 H HA 0.034 4.591 4.556 0.002 0.000 0.298 230 H C 2.042 177.504 175.328 0.223 0.000 1.098 230 H CA 1.398 57.595 56.048 0.248 0.000 1.315 230 H CB -0.293 29.579 29.762 0.184 0.000 1.382 230 H HN 0.068 nan 8.280 nan 0.000 0.523 231 A N 0.879 123.377 122.820 -0.537 0.000 1.972 231 A HA -0.172 4.150 4.320 0.002 0.000 0.219 231 A C 2.459 180.006 177.584 -0.061 0.000 1.169 231 A CA 1.506 53.379 52.037 -0.273 0.000 0.635 231 A CB -0.727 17.880 19.000 -0.656 0.000 0.810 231 A HN 0.492 nan 8.150 nan 0.000 0.446 232 S N -1.049 114.535 115.700 -0.193 0.000 2.356 232 S HA -0.197 4.274 4.470 0.002 0.000 0.223 232 S C 1.591 176.081 174.600 -0.183 0.000 1.032 232 S CA 1.412 59.450 58.200 -0.270 0.000 1.005 232 S CB -0.516 62.379 63.200 -0.507 0.000 0.867 232 S HN 0.811 nan 8.310 nan 0.000 0.449 233 W N 1.025 122.371 121.300 0.077 0.000 2.355 233 W HA -0.108 4.553 4.660 0.002 0.000 0.309 233 W C 2.514 179.194 176.519 0.268 0.000 1.206 233 W CA 1.259 58.734 57.345 0.216 0.000 1.284 233 W CB -0.816 28.769 29.460 0.209 0.000 1.145 233 W HN 0.447 nan 8.180 nan 0.000 0.502 234 H N 0.337 119.630 119.070 0.372 0.000 2.319 234 H HA -0.187 4.370 4.556 0.002 0.000 0.297 234 H C 1.682 177.110 175.328 0.166 0.000 1.097 234 H CA 2.529 58.740 56.048 0.272 0.000 1.285 234 H CB -0.552 29.382 29.762 0.285 0.000 1.368 234 H HN 0.165 nan 8.280 nan 0.000 0.495 235 N N -0.650 118.158 118.700 0.180 0.000 2.309 235 N HA -0.059 4.682 4.740 0.002 0.000 0.182 235 N C 1.521 177.012 175.510 -0.031 0.000 1.018 235 N CA 0.479 53.567 53.050 0.062 0.000 0.876 235 N CB -0.016 38.519 38.487 0.080 0.000 0.972 235 N HN 0.427 nan 8.380 nan 0.000 0.434 236 A N 0.408 123.221 122.820 -0.012 0.000 2.238 236 A HA 0.305 4.626 4.320 0.002 0.000 0.208 236 A C 1.467 178.881 177.584 -0.282 0.000 1.177 236 A CA 0.730 52.723 52.037 -0.074 0.000 0.804 236 A CB -0.281 18.752 19.000 0.056 0.000 0.823 236 A HN 0.324 nan 8.150 nan 0.000 0.482 237 G N -2.417 106.246 108.800 -0.228 0.000 2.130 237 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 237 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 237 G C -0.261 174.475 174.900 -0.273 0.000 0.999 237 G CA 0.216 45.139 45.100 -0.295 0.000 0.686 237 G HN 0.402 nan 8.290 nan 0.000 0.515 238 Y N -0.299 120.080 120.300 0.131 0.000 2.446 238 Y HA 0.583 5.134 4.550 0.002 0.000 0.338 238 Y C -2.064 173.944 175.900 0.179 0.000 1.055 238 Y CA -2.885 55.318 58.100 0.171 0.000 1.101 238 Y CB 1.492 40.125 38.460 0.288 0.000 1.221 238 Y HN -0.062 nan 8.280 nan 0.000 0.460 239 P HA 0.301 nan 4.420 nan 0.000 0.271 239 P C -1.087 176.427 177.300 0.357 0.000 1.226 239 P CA 0.123 63.384 63.100 0.268 0.000 0.765 239 P CB 0.628 32.384 31.700 0.093 0.000 0.835 240 A N 2.731 125.869 122.820 0.530 0.000 2.469 240 A HA 0.926 5.247 4.320 0.002 0.000 0.299 240 A C -1.176 176.705 177.584 0.495 0.000 1.098 240 A CA -0.565 51.811 52.037 0.564 0.000 0.737 240 A CB 1.832 21.159 19.000 0.545 0.000 1.312 240 A HN 0.527 nan 8.150 nan 0.000 0.414 241 A N 0.536 123.530 122.820 0.290 0.000 2.594 241 A HA 0.788 5.109 4.320 0.002 0.000 0.295 241 A C -1.069 176.475 177.584 -0.068 0.000 1.071 241 A CA -0.160 51.840 52.037 -0.060 0.000 0.685 241 A CB 1.330 19.934 19.000 -0.660 0.000 1.285 241 A HN 1.610 nan 8.150 nan 0.000 0.405 242 M N 2.831 122.362 119.600 -0.115 0.000 2.098 242 M HA 0.409 4.890 4.480 0.002 0.000 0.265 242 M C -2.906 173.377 176.300 -0.027 0.000 0.940 242 M CA -1.783 53.443 55.300 -0.124 0.000 1.007 242 M CB 2.320 34.676 32.600 -0.407 0.000 1.823 242 M HN 0.391 nan 8.290 nan 0.000 0.453 243 P HA 0.226 nan 4.420 nan 0.000 0.282 243 P C -1.485 175.902 177.300 0.145 0.000 1.274 243 P CA 0.092 63.091 63.100 -0.169 0.000 0.770 243 P CB 0.305 31.889 31.700 -0.194 0.000 0.867 244 F N 2.947 122.857 119.950 -0.066 0.000 2.556 244 F HA 0.258 4.786 4.527 0.002 0.000 0.327 244 F C 1.699 177.513 175.800 0.022 0.000 1.059 244 F CA -1.127 56.820 58.000 -0.088 0.000 0.953 244 F CB 1.797 40.748 39.000 -0.081 0.000 1.227 244 F HN 0.397 nan 8.300 nan 0.000 0.478 245 E N 0.797 120.460 120.200 -0.895 0.000 2.268 245 E HA 0.080 4.432 4.350 0.002 0.000 0.195 245 E C -0.120 176.476 176.600 -0.007 0.000 0.995 245 E CA 0.985 57.147 56.400 -0.396 0.000 0.836 245 E CB -0.037 29.401 29.700 -0.436 0.000 0.763 245 E HN 0.477 nan 8.360 nan 0.000 0.491 246 S N -1.129 114.484 115.700 -0.144 0.000 2.655 246 S HA 0.314 4.785 4.470 0.002 0.000 0.266 246 S C -0.951 173.796 174.600 0.245 0.000 1.149 246 S CA -1.305 56.945 58.200 0.083 0.000 0.818 246 S CB 1.118 64.369 63.200 0.085 0.000 1.130 246 S HN -0.049 nan 8.310 nan 0.000 0.476 247 K N 0.435 120.972 120.400 0.229 0.000 2.440 247 K HA 0.192 4.513 4.320 0.002 0.000 0.270 247 K C 0.831 177.661 176.600 0.383 0.000 0.980 247 K CA -0.124 56.336 56.287 0.288 0.000 0.953 247 K CB -0.125 32.503 32.500 0.213 0.000 0.925 247 K HN 0.688 nan 8.250 nan 0.000 0.497 248 F N 3.116 123.218 119.950 0.254 0.000 2.120 248 F HA -0.263 4.265 4.527 0.002 0.000 0.300 248 F C 1.436 177.384 175.800 0.247 0.000 1.095 248 F CA 1.947 60.082 58.000 0.225 0.000 1.249 248 F CB -0.082 38.962 39.000 0.073 0.000 0.995 248 F HN 0.658 nan 8.300 nan 0.000 0.480 249 N N -0.436 118.427 118.700 0.272 0.000 2.520 249 N HA -0.134 4.607 4.740 0.002 0.000 0.185 249 N C 0.437 176.009 175.510 0.103 0.000 1.068 249 N CA 0.845 53.989 53.050 0.156 0.000 0.911 249 N CB -0.050 38.553 38.487 0.194 0.000 0.961 249 N HN 0.283 nan 8.380 nan 0.000 0.446 250 D N -0.643 119.846 120.400 0.149 0.000 2.369 250 D HA -0.037 4.605 4.640 0.002 0.000 0.211 250 D C -0.152 176.279 176.300 0.218 0.000 1.077 250 D CA -0.153 53.944 54.000 0.161 0.000 0.842 250 D CB -0.115 40.778 40.800 0.154 0.000 0.947 250 D HN 0.211 nan 8.370 nan 0.000 0.509 251 Y N 2.678 122.981 120.300 0.005 0.000 2.904 251 Y HA -0.131 4.420 4.550 0.002 0.000 0.336 251 Y C 0.747 176.525 175.900 -0.203 0.000 1.263 251 Y CA -0.575 57.494 58.100 -0.051 0.000 1.547 251 Y CB -0.208 38.191 38.460 -0.101 0.000 1.272 251 Y HN -0.072 nan 8.280 nan 0.000 0.596 252 N N 7.722 126.058 118.700 -0.606 0.000 2.047 252 N HA -0.105 4.636 4.740 0.002 0.000 0.292 252 N C -1.692 173.276 175.510 -0.904 0.000 1.356 252 N CA -0.381 51.939 53.050 -1.216 0.000 0.836 252 N CB 0.608 38.528 38.487 -0.944 0.000 1.113 252 N HN 0.464 nan 8.380 nan 0.000 0.495 253 P HA -0.085 nan 4.420 nan 0.000 0.233 253 P C 0.179 177.280 177.300 -0.332 0.000 1.167 253 P CA 1.004 63.868 63.100 -0.393 0.000 0.770 253 P CB 0.281 31.838 31.700 -0.238 0.000 0.837 254 R N 0.011 120.289 120.500 -0.369 0.000 2.334 254 R HA 0.175 4.516 4.340 0.002 0.000 0.216 254 R C 0.945 177.119 176.300 -0.209 0.000 0.905 254 R CA -0.482 55.477 56.100 -0.235 0.000 1.064 254 R CB -0.443 29.747 30.300 -0.184 0.000 1.046 254 R HN 0.258 nan 8.270 nan 0.000 0.508 255 I N -1.361 119.014 120.570 -0.324 0.000 2.872 255 I HA -0.093 4.078 4.170 0.002 0.000 0.291 255 I C 0.313 176.417 176.117 -0.022 0.000 1.216 255 I CA 0.406 61.580 61.300 -0.209 0.000 1.424 255 I CB -0.151 37.599 38.000 -0.416 0.000 1.351 255 I HN 0.378 nan 8.210 nan 0.000 0.592 256 H N 0.070 119.116 119.070 -0.040 0.000 2.958 256 H HA -0.184 4.373 4.556 0.002 0.000 0.274 256 H C 0.126 175.436 175.328 -0.030 0.000 1.184 256 H CA 0.606 56.646 56.048 -0.013 0.000 1.143 256 H CB -1.747 28.025 29.762 0.017 0.000 1.297 256 H HN 1.026 nan 8.280 nan 0.000 0.356 257 T N -3.469 111.123 114.554 0.063 0.000 2.926 257 T HA 0.318 4.669 4.350 0.002 0.000 0.289 257 T C 1.578 176.275 174.700 -0.005 0.000 1.054 257 T CA -0.191 61.918 62.100 0.014 0.000 1.015 257 T CB 1.973 70.834 68.868 -0.011 0.000 1.167 257 T HN 0.181 nan 8.240 nan 0.000 0.526 258 T N -1.137 113.409 114.554 -0.014 0.000 3.025 258 T HA -0.073 4.278 4.350 0.002 0.000 0.270 258 T C 1.164 175.852 174.700 -0.020 0.000 1.126 258 T CA 0.742 62.830 62.100 -0.019 0.000 1.105 258 T CB -0.341 68.516 68.868 -0.019 0.000 0.884 258 T HN 0.542 nan 8.240 nan 0.000 0.522 259 Q N 0.952 120.737 119.800 -0.026 0.000 2.247 259 Q HA 0.193 4.534 4.340 0.002 0.000 0.204 259 Q C 0.101 176.075 176.000 -0.044 0.000 0.872 259 Q CA 0.036 55.819 55.803 -0.033 0.000 0.951 259 Q CB 0.096 28.811 28.738 -0.038 0.000 1.099 259 Q HN 0.551 nan 8.270 nan 0.000 0.501 260 D N 2.410 122.787 120.400 -0.039 0.000 2.545 260 D HA 0.016 4.657 4.640 0.002 0.000 0.227 260 D C -0.359 175.929 176.300 -0.021 0.000 1.150 260 D CA 0.197 54.170 54.000 -0.044 0.000 1.046 260 D CB 0.027 40.814 40.800 -0.022 0.000 1.098 260 D HN 0.085 nan 8.370 nan 0.000 0.502 261 T N -0.762 113.780 114.554 -0.020 0.000 2.942 261 T HA 0.241 4.592 4.350 0.002 0.000 0.289 261 T C 1.124 175.827 174.700 0.004 0.000 1.044 261 T CA -0.960 61.136 62.100 -0.007 0.000 1.023 261 T CB 1.368 70.231 68.868 -0.009 0.000 1.123 261 T HN 0.044 nan 8.240 nan 0.000 0.512 262 L N 1.552 122.780 121.223 0.010 0.000 2.079 262 L HA 0.115 4.456 4.340 0.002 0.000 0.210 262 L C 2.691 179.576 176.870 0.025 0.000 1.081 262 L CA 2.491 57.344 54.840 0.021 0.000 0.752 262 L CB -1.437 40.634 42.059 0.020 0.000 0.896 262 L HN 0.936 nan 8.230 nan 0.000 0.433 263 A N -0.675 122.154 122.820 0.015 0.000 1.972 263 A HA -0.183 4.138 4.320 0.002 0.000 0.219 263 A C 1.948 179.548 177.584 0.025 0.000 1.169 263 A CA 1.781 53.827 52.037 0.015 0.000 0.635 263 A CB -0.653 18.351 19.000 0.006 0.000 0.810 263 A HN 0.618 nan 8.150 nan 0.000 0.446 264 N N -0.512 118.204 118.700 0.026 0.000 2.398 264 N HA 0.078 4.819 4.740 0.002 0.000 0.188 264 N C 1.153 176.729 175.510 0.111 0.000 1.122 264 N CA 0.743 53.819 53.050 0.043 0.000 0.866 264 N CB 0.296 38.783 38.487 -0.000 0.000 0.970 264 N HN 0.432 nan 8.380 nan 0.000 0.462 265 S N -0.004 115.757 115.700 0.101 0.000 2.566 265 S HA 0.062 4.533 4.470 0.002 0.000 0.166 265 S C 0.008 174.673 174.600 0.108 0.000 0.811 265 S CA 0.197 58.493 58.200 0.160 0.000 0.940 265 S CB 0.455 63.713 63.200 0.096 0.000 0.768 265 S HN 0.212 nan 8.310 nan 0.000 0.534 266 D N 0.613 121.056 120.400 0.070 0.000 2.319 266 D HA 0.294 4.935 4.640 0.002 0.000 0.237 266 D C -2.437 173.889 176.300 0.044 0.000 1.353 266 D CA -1.499 52.526 54.000 0.042 0.000 0.992 266 D CB 1.471 42.304 40.800 0.054 0.000 1.368 266 D HN -0.007 nan 8.370 nan 0.000 0.564 267 P HA -0.078 nan 4.420 nan 0.000 0.230 267 P C 1.150 178.467 177.300 0.029 0.000 1.158 267 P CA 0.830 63.947 63.100 0.028 0.000 0.769 267 P CB 0.021 31.732 31.700 0.019 0.000 0.807 268 T N -4.899 109.672 114.554 0.029 0.000 3.067 268 T HA 0.208 4.559 4.350 0.002 0.000 0.261 268 T C 1.691 176.418 174.700 0.045 0.000 1.110 268 T CA 0.863 62.982 62.100 0.031 0.000 1.113 268 T CB -1.157 67.726 68.868 0.025 0.000 0.917 268 T HN 0.203 nan 8.240 nan 0.000 0.499 269 G N 0.693 109.528 108.800 0.058 0.000 2.155 269 G HA2 -0.331 3.630 3.960 0.002 0.000 0.257 269 G HA3 -0.331 3.630 3.960 0.002 0.000 0.257 269 G C 1.105 176.058 174.900 0.089 0.000 0.983 269 G CA 0.699 45.844 45.100 0.075 0.000 0.676 269 G HN 0.577 nan 8.290 nan 0.000 0.528 270 S N -0.627 115.124 115.700 0.086 0.000 2.368 270 S HA -0.121 4.350 4.470 0.002 0.000 0.225 270 S C 1.822 176.510 174.600 0.147 0.000 1.030 270 S CA 1.772 60.026 58.200 0.090 0.000 0.999 270 S CB -0.274 62.966 63.200 0.067 0.000 0.844 270 S HN 0.750 nan 8.310 nan 0.000 0.459 271 H N 1.627 120.734 119.070 0.060 0.000 2.299 271 H HA 0.168 4.725 4.556 0.001 0.000 0.302 271 H C 2.174 177.647 175.328 0.241 0.000 1.078 271 H CA 1.520 57.639 56.048 0.119 0.000 1.323 271 H CB -0.697 29.117 29.762 0.087 0.000 1.381 271 H HN 0.303 nan 8.280 nan 0.000 0.498 272 A N 0.821 123.755 122.820 0.190 0.000 1.978 272 A HA -0.215 4.106 4.320 0.002 0.000 0.220 272 A C 2.297 179.982 177.584 0.169 0.000 1.170 272 A CA 1.859 53.990 52.037 0.156 0.000 0.636 272 A CB -0.627 18.426 19.000 0.089 0.000 0.810 272 A HN 0.525 nan 8.150 nan 0.000 0.448 273 K N 0.139 120.606 120.400 0.112 0.000 2.103 273 K HA -0.210 4.111 4.320 0.002 0.000 0.207 273 K C 1.877 178.495 176.600 0.030 0.000 1.048 273 K CA 1.813 58.141 56.287 0.069 0.000 0.930 273 K CB -0.177 32.353 32.500 0.051 0.000 0.716 273 K HN 0.505 nan 8.250 nan 0.000 0.444 274 K N -0.266 120.122 120.400 -0.021 0.000 2.032 274 K HA -0.139 4.182 4.320 0.002 0.000 0.209 274 K C 1.964 178.402 176.600 -0.271 0.000 1.048 274 K CA 1.895 58.065 56.287 -0.195 0.000 0.927 274 K CB -0.261 32.007 32.500 -0.388 0.000 0.712 274 K HN 0.105 nan 8.250 nan 0.000 0.441 275 F N 1.185 121.054 119.950 -0.135 0.000 2.234 275 F HA -0.140 4.388 4.527 0.002 0.000 0.299 275 F C 2.536 178.312 175.800 -0.040 0.000 1.087 275 F CA 1.085 59.017 58.000 -0.112 0.000 1.340 275 F CB -0.821 38.096 39.000 -0.139 0.000 1.031 275 F HN -0.013 nan 8.300 nan 0.000 0.500 276 T N -0.622 114.019 114.554 0.145 0.000 2.777 276 T HA -0.190 4.161 4.350 0.002 0.000 0.266 276 T C 1.913 176.649 174.700 0.060 0.000 1.040 276 T CA 1.320 63.481 62.100 0.102 0.000 1.141 276 T CB -0.313 68.605 68.868 0.084 0.000 0.868 276 T HN 0.315 nan 8.240 nan 0.000 0.444 277 Q N 0.158 119.971 119.800 0.022 0.000 2.079 277 Q HA -0.033 4.308 4.340 0.002 0.000 0.200 277 Q C 2.368 178.368 176.000 -0.000 0.000 0.974 277 Q CA 0.952 56.755 55.803 0.000 0.000 0.840 277 Q CB -0.358 28.370 28.738 -0.015 0.000 0.898 277 Q HN 0.308 nan 8.270 nan 0.000 0.430 278 L N 0.601 121.814 121.223 -0.017 0.000 2.012 278 L HA -0.092 4.249 4.340 0.002 0.000 0.210 278 L C 2.129 179.054 176.870 0.092 0.000 1.073 278 L CA 2.346 57.190 54.840 0.005 0.000 0.748 278 L CB -1.073 40.944 42.059 -0.069 0.000 0.891 278 L HN 0.182 nan 8.230 nan 0.000 0.431 279 G N -0.598 108.271 108.800 0.116 0.000 2.442 279 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 279 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 279 G C 1.583 176.626 174.900 0.238 0.000 1.141 279 G CA 1.002 46.231 45.100 0.214 0.000 0.763 279 G HN 0.418 nan 8.290 nan 0.000 0.554 280 L N 1.308 122.604 121.223 0.121 0.000 2.027 280 L HA 0.204 4.546 4.340 0.002 0.000 0.206 280 L C 3.072 179.943 176.870 0.001 0.000 1.074 280 L CA 2.153 57.027 54.840 0.057 0.000 0.745 280 L CB -0.799 41.270 42.059 0.017 0.000 0.898 280 L HN 0.222 nan 8.230 nan 0.000 0.433 281 A N -1.278 121.526 122.820 -0.027 0.000 1.902 281 A HA -0.299 4.022 4.320 0.002 0.000 0.217 281 A C 2.310 179.925 177.584 0.051 0.000 1.181 281 A CA 1.883 53.848 52.037 -0.120 0.000 0.623 281 A CB -1.253 17.644 19.000 -0.171 0.000 0.818 281 A HN 0.680 nan 8.150 nan 0.000 0.443 282 Y N 0.712 121.040 120.300 0.046 0.000 2.128 282 Y HA -0.116 4.434 4.550 0.001 0.000 0.284 282 Y C 2.570 178.552 175.900 0.136 0.000 1.154 282 Y CA 1.467 59.660 58.100 0.155 0.000 1.149 282 Y CB -0.699 37.880 38.460 0.198 0.000 0.976 282 Y HN 0.283 nan 8.280 nan 0.000 0.505 283 A N 0.510 123.284 122.820 -0.076 0.000 1.902 283 A HA -0.137 4.184 4.320 0.002 0.000 0.217 283 A C 2.303 179.833 177.584 -0.089 0.000 1.181 283 A CA 1.965 53.889 52.037 -0.188 0.000 0.623 283 A CB -1.138 17.871 19.000 0.015 0.000 0.818 283 A HN 0.604 nan 8.150 nan 0.000 0.443 284 I N -0.620 119.870 120.570 -0.133 0.000 2.202 284 I HA -0.193 3.978 4.170 0.002 0.000 0.242 284 I C 2.561 178.689 176.117 0.018 0.000 1.091 284 I CA 1.262 62.480 61.300 -0.138 0.000 1.368 284 I CB -0.320 37.500 38.000 -0.301 0.000 1.058 284 I HN 0.290 nan 8.210 nan 0.000 0.410 285 E N 0.419 120.626 120.200 0.013 0.000 2.046 285 E HA -0.147 4.204 4.350 0.002 0.000 0.190 285 E C 2.280 178.918 176.600 0.063 0.000 0.982 285 E CA 1.218 57.675 56.400 0.094 0.000 0.800 285 E CB -0.161 29.679 29.700 0.233 0.000 0.756 285 E HN 0.377 nan 8.360 nan 0.000 0.449 286 M N -0.141 119.452 119.600 -0.011 0.000 2.254 286 M HA -0.019 4.462 4.480 0.002 0.000 0.265 286 M C 2.264 178.489 176.300 -0.124 0.000 1.066 286 M CA 1.082 56.309 55.300 -0.122 0.000 1.123 286 M CB -1.155 31.260 32.600 -0.308 0.000 1.388 286 M HN 0.085 nan 8.290 nan 0.000 0.425 287 G N -0.943 107.818 108.800 -0.065 0.000 2.484 287 G HA2 -0.089 3.872 3.960 0.002 0.000 0.218 287 G HA3 -0.089 3.872 3.960 0.002 0.000 0.218 287 G C 1.576 176.468 174.900 -0.014 0.000 1.130 287 G CA 0.689 45.784 45.100 -0.008 0.000 0.784 287 G HN 0.482 nan 8.290 nan 0.000 0.543 288 S N -0.060 115.664 115.700 0.040 0.000 2.517 288 S HA 0.522 4.993 4.470 0.002 0.000 0.214 288 S C 1.147 175.732 174.600 -0.026 0.000 0.991 288 S CA 0.136 58.343 58.200 0.011 0.000 0.906 288 S CB 0.439 63.675 63.200 0.060 0.000 0.789 288 S HN 0.574 nan 8.310 nan 0.000 0.513 289 A N 2.070 124.868 122.820 -0.036 0.000 2.279 289 A HA 0.684 5.005 4.320 0.002 0.000 0.303 289 A C 0.432 177.971 177.584 -0.076 0.000 1.108 289 A CA -0.405 51.602 52.037 -0.049 0.000 0.830 289 A CB 0.495 19.465 19.000 -0.049 0.000 1.106 289 A HN 0.314 nan 8.150 nan 0.000 0.493 290 T N -2.030 112.483 114.554 -0.069 0.000 2.883 290 T HA 0.889 5.240 4.350 0.002 0.000 0.296 290 T C -0.012 174.651 174.700 -0.062 0.000 1.117 290 T CA -0.117 61.938 62.100 -0.075 0.000 1.006 290 T CB 1.478 70.303 68.868 -0.072 0.000 1.191 290 T HN 2.589 nan 8.240 nan 0.000 0.508 291 G N 0.000 108.765 108.800 -0.059 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925