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 1txr_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 NVVSALQLDM 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 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.214 0.000 0.988 1 M CB 0.000 32.358 32.600 -0.403 0.000 1.302 2 P HA 0.530 nan 4.420 nan 0.000 0.278 2 P C -2.700 174.659 177.300 0.099 0.000 1.238 2 P CA -0.678 62.409 63.100 -0.022 0.000 0.794 2 P CB -0.464 31.214 31.700 -0.037 0.000 0.955 3 P HA 0.212 nan 4.420 nan 0.000 0.272 3 P C -0.083 177.300 177.300 0.138 0.000 1.223 3 P CA -0.207 62.962 63.100 0.115 0.000 0.784 3 P CB 0.658 32.395 31.700 0.061 0.000 0.923 4 I N 1.951 122.597 120.570 0.128 0.000 2.505 4 I HA 0.010 4.181 4.170 0.002 0.000 0.287 4 I C 1.516 177.680 176.117 0.078 0.000 1.104 4 I CA 0.709 62.081 61.300 0.121 0.000 1.387 4 I CB 0.091 38.112 38.000 0.035 0.000 1.404 4 I HN 0.499 nan 8.210 nan 0.000 0.528 5 T N 0.627 115.237 114.554 0.093 0.000 3.041 5 T HA 0.088 4.439 4.350 0.002 0.000 0.276 5 T C 0.893 175.621 174.700 0.048 0.000 0.948 5 T CA -0.335 61.798 62.100 0.054 0.000 0.885 5 T CB 0.296 69.186 68.868 0.036 0.000 1.175 5 T HN 0.411 nan 8.240 nan 0.000 0.529 6 Q N 1.332 121.176 119.800 0.073 0.000 2.244 6 Q HA 0.315 4.657 4.340 0.002 0.000 0.239 6 Q C 1.132 177.158 176.000 0.045 0.000 0.890 6 Q CA 0.043 55.853 55.803 0.012 0.000 0.964 6 Q CB 0.415 29.125 28.738 -0.046 0.000 1.076 6 Q HN 0.559 nan 8.270 nan 0.000 0.447 7 Q N 0.847 120.717 119.800 0.117 0.000 2.152 7 Q HA -0.172 4.169 4.340 0.002 0.000 0.206 7 Q C 1.937 177.977 176.000 0.067 0.000 0.985 7 Q CA 2.115 58.016 55.803 0.163 0.000 0.863 7 Q CB -0.276 28.499 28.738 0.062 0.000 0.904 7 Q HN 0.519 nan 8.270 nan 0.000 0.422 8 A N -0.524 122.289 122.820 -0.010 0.000 1.968 8 A HA -0.132 4.189 4.320 0.002 0.000 0.217 8 A C 2.087 179.584 177.584 -0.144 0.000 1.169 8 A CA 1.701 53.709 52.037 -0.049 0.000 0.638 8 A CB -0.503 18.471 19.000 -0.044 0.000 0.812 8 A HN 0.378 nan 8.150 nan 0.000 0.446 9 T N -0.396 113.997 114.554 -0.268 0.000 2.755 9 T HA -0.042 4.309 4.350 0.002 0.000 0.251 9 T C 1.954 176.268 174.700 -0.643 0.000 1.044 9 T CA 1.393 63.114 62.100 -0.631 0.000 1.154 9 T CB -0.689 67.708 68.868 -0.785 0.000 0.866 9 T HN 0.137 nan 8.240 nan 0.000 0.416 10 V N 2.957 122.603 119.914 -0.447 0.000 2.220 10 V HA -0.270 3.851 4.120 0.002 0.000 0.250 10 V C 3.077 179.056 176.094 -0.192 0.000 1.056 10 V CA 2.497 64.555 62.300 -0.403 0.000 1.016 10 V CB -2.009 29.357 31.823 -0.761 0.000 0.639 10 V HN 0.769 nan 8.190 nan 0.000 0.446 11 T N -0.633 113.893 114.554 -0.048 0.000 2.778 11 T HA -0.210 4.141 4.350 0.002 0.000 0.269 11 T C 1.749 176.478 174.700 0.047 0.000 1.050 11 T CA 1.872 64.006 62.100 0.057 0.000 1.137 11 T CB -0.519 68.410 68.868 0.101 0.000 0.860 11 T HN 0.595 nan 8.240 nan 0.000 0.468 12 A N -0.283 122.550 122.820 0.022 0.000 2.021 12 A HA 0.259 4.580 4.320 0.002 0.000 0.216 12 A C 1.946 179.726 177.584 0.327 0.000 1.163 12 A CA 0.501 52.617 52.037 0.131 0.000 0.676 12 A CB -0.671 18.398 19.000 0.116 0.000 0.818 12 A HN 0.653 nan 8.150 nan 0.000 0.453 13 W N -1.283 119.991 121.300 -0.044 0.000 2.762 13 W HA 0.252 4.912 4.660 0.001 0.000 0.265 13 W C 1.562 178.039 176.519 -0.069 0.000 1.263 13 W CA -0.426 56.882 57.345 -0.061 0.000 1.411 13 W CB -1.023 28.381 29.460 -0.093 0.000 1.065 13 W HN 0.258 nan 8.180 nan 0.000 0.609 14 L N 1.458 122.765 121.223 0.139 0.000 2.089 14 L HA -0.168 4.173 4.340 0.002 0.000 0.213 14 L C -0.614 176.289 176.870 0.054 0.000 1.079 14 L CA 2.175 57.044 54.840 0.049 0.000 0.758 14 L CB -1.812 40.248 42.059 0.002 0.000 0.891 14 L HN -0.198 nan 8.230 nan 0.000 0.433 15 P HA -0.093 nan 4.420 nan 0.000 0.237 15 P C 1.069 178.392 177.300 0.037 0.000 1.178 15 P CA 0.853 63.983 63.100 0.050 0.000 0.766 15 P CB 0.010 31.744 31.700 0.056 0.000 0.876 16 Q N -0.934 118.889 119.800 0.038 0.000 2.425 16 Q HA 0.081 4.422 4.340 0.002 0.000 0.204 16 Q C 0.137 176.131 176.000 -0.010 0.000 0.933 16 Q CA 0.022 55.825 55.803 -0.001 0.000 0.939 16 Q CB 0.180 28.893 28.738 -0.042 0.000 1.044 16 Q HN 0.080 nan 8.270 nan 0.000 0.513 17 V N 2.405 122.322 119.914 0.006 0.000 2.485 17 V HA -0.023 4.098 4.120 0.002 0.000 0.287 17 V C -0.029 176.070 176.094 0.008 0.000 1.022 17 V CA 0.234 62.537 62.300 0.004 0.000 1.067 17 V CB 0.762 32.593 31.823 0.013 0.000 0.967 17 V HN 0.105 nan 8.190 nan 0.000 0.479 18 D N 4.101 124.504 120.400 0.006 0.000 2.349 18 D HA 0.487 5.128 4.640 0.002 0.000 0.232 18 D C 0.731 177.046 176.300 0.023 0.000 1.071 18 D CA -0.099 53.908 54.000 0.012 0.000 0.832 18 D CB 2.073 42.876 40.800 0.006 0.000 1.086 18 D HN 0.514 nan 8.370 nan 0.000 0.504 19 A N 2.845 125.681 122.820 0.027 0.000 2.019 19 A HA -0.155 4.166 4.320 0.002 0.000 0.219 19 A C 2.042 179.649 177.584 0.038 0.000 1.164 19 A CA 1.875 53.934 52.037 0.036 0.000 0.644 19 A CB -0.346 18.675 19.000 0.036 0.000 0.805 19 A HN 0.594 nan 8.150 nan 0.000 0.449 20 S N -0.962 114.757 115.700 0.031 0.000 2.406 20 S HA -0.168 4.303 4.470 0.002 0.000 0.228 20 S C 1.878 176.503 174.600 0.041 0.000 1.020 20 S CA 1.094 59.314 58.200 0.033 0.000 0.965 20 S CB -0.349 62.866 63.200 0.026 0.000 0.798 20 S HN 0.559 nan 8.310 nan 0.000 0.488 21 Q N 1.195 121.019 119.800 0.039 0.000 2.046 21 Q HA 0.069 4.410 4.340 0.002 0.000 0.200 21 Q C 2.325 178.367 176.000 0.069 0.000 0.975 21 Q CA 1.372 57.205 55.803 0.049 0.000 0.836 21 Q CB -0.510 28.248 28.738 0.033 0.000 0.896 21 Q HN 0.636 nan 8.270 nan 0.000 0.428 22 I N 0.932 121.540 120.570 0.063 0.000 2.226 22 I HA -0.270 3.901 4.170 0.002 0.000 0.245 22 I C 2.453 178.616 176.117 0.076 0.000 1.100 22 I CA 1.772 63.117 61.300 0.074 0.000 1.374 22 I CB -0.494 37.544 38.000 0.065 0.000 1.057 22 I HN 0.284 nan 8.210 nan 0.000 0.413 23 T N -1.844 112.747 114.554 0.062 0.000 2.951 23 T HA 0.001 4.352 4.350 0.002 0.000 0.268 23 T C 1.972 176.707 174.700 0.059 0.000 1.073 23 T CA 0.826 62.959 62.100 0.055 0.000 1.134 23 T CB -0.823 68.071 68.868 0.043 0.000 0.884 23 T HN 0.414 nan 8.240 nan 0.000 0.479 24 G N 1.367 110.209 108.800 0.070 0.000 2.418 24 G HA2 -0.152 3.809 3.960 0.002 0.000 0.217 24 G HA3 -0.152 3.809 3.960 0.002 0.000 0.217 24 G C 1.670 176.641 174.900 0.119 0.000 1.158 24 G CA 1.287 46.436 45.100 0.082 0.000 0.771 24 G HN 0.518 nan 8.290 nan 0.000 0.545 25 T N 1.165 115.813 114.554 0.157 0.000 2.857 25 T HA 0.024 4.375 4.350 0.002 0.000 0.266 25 T C 2.399 177.177 174.700 0.130 0.000 1.048 25 T CA 0.709 62.953 62.100 0.239 0.000 1.139 25 T CB -0.100 68.937 68.868 0.281 0.000 0.874 25 T HN 0.232 nan 8.240 nan 0.000 0.455 26 I N 1.929 122.552 120.570 0.088 0.000 2.226 26 I HA -0.186 3.985 4.170 0.002 0.000 0.245 26 I C 2.772 178.892 176.117 0.005 0.000 1.100 26 I CA 1.350 62.678 61.300 0.045 0.000 1.374 26 I CB -0.403 37.624 38.000 0.044 0.000 1.057 26 I HN 0.312 nan 8.210 nan 0.000 0.413 27 S N -0.504 115.199 115.700 0.004 0.000 2.402 27 S HA -0.122 4.349 4.470 0.002 0.000 0.229 27 S C 2.051 176.601 174.600 -0.083 0.000 1.021 27 S CA 1.317 59.501 58.200 -0.025 0.000 0.974 27 S CB -0.405 62.789 63.200 -0.010 0.000 0.800 27 S HN 0.302 nan 8.310 nan 0.000 0.484 28 S N 1.789 117.426 115.700 -0.104 0.000 2.387 28 S HA 0.209 4.681 4.470 0.002 0.000 0.226 28 S C 1.765 176.113 174.600 -0.419 0.000 1.026 28 S CA 0.938 58.976 58.200 -0.270 0.000 0.972 28 S CB -0.456 62.607 63.200 -0.229 0.000 0.814 28 S HN 0.431 nan 8.310 nan 0.000 0.477 29 L N 1.433 122.490 121.223 -0.277 0.000 2.072 29 L HA -0.086 4.255 4.340 0.002 0.000 0.205 29 L C 2.607 179.505 176.870 0.047 0.000 1.079 29 L CA 1.348 56.129 54.840 -0.099 0.000 0.752 29 L CB -0.530 41.498 42.059 -0.052 0.000 0.906 29 L HN 0.476 nan 8.230 nan 0.000 0.436 30 E N -0.108 120.082 120.200 -0.018 0.000 2.478 30 E HA -0.154 4.197 4.350 0.002 0.000 0.198 30 E C 1.843 178.424 176.600 -0.032 0.000 1.046 30 E CA 0.990 57.392 56.400 0.003 0.000 0.870 30 E CB -0.064 29.633 29.700 -0.005 0.000 0.818 30 E HN 0.442 nan 8.360 nan 0.000 0.527 31 S N -0.099 115.526 115.700 -0.125 0.000 2.522 31 S HA 0.013 4.484 4.470 0.002 0.000 0.227 31 S C 0.321 174.766 174.600 -0.258 0.000 0.986 31 S CA -0.434 57.639 58.200 -0.211 0.000 0.929 31 S CB -0.480 62.534 63.200 -0.309 0.000 0.769 31 S HN 0.178 nan 8.310 nan 0.000 0.529 32 F N 2.991 122.857 119.950 -0.141 0.000 2.456 32 F HA 0.307 4.835 4.527 0.002 0.000 0.358 32 F C 2.010 177.771 175.800 -0.064 0.000 1.095 32 F CA -0.103 57.834 58.000 -0.106 0.000 1.216 32 F CB 0.552 39.485 39.000 -0.112 0.000 1.125 32 F HN -0.000 nan 8.300 nan 0.000 0.549 33 T N 1.773 116.391 114.554 0.108 0.000 2.620 33 T HA -0.250 4.101 4.350 0.002 0.000 0.267 33 T C 0.290 175.031 174.700 0.068 0.000 1.044 33 T CA 2.195 64.329 62.100 0.057 0.000 1.161 33 T CB -0.568 68.325 68.868 0.041 0.000 0.862 33 T HN 0.767 nan 8.240 nan 0.000 0.438 34 N N -0.871 117.892 118.700 0.105 0.000 3.020 34 N HA 0.377 5.119 4.740 0.002 0.000 0.248 34 N C -1.102 174.467 175.510 0.098 0.000 1.480 34 N CA -1.075 52.027 53.050 0.088 0.000 0.874 34 N CB 1.036 39.550 38.487 0.046 0.000 1.433 34 N HN -0.049 nan 8.380 nan 0.000 0.530 35 R N -0.654 119.901 120.500 0.092 0.000 2.690 35 R HA 0.284 4.625 4.340 0.002 0.000 0.419 35 R C -0.770 175.601 176.300 0.118 0.000 1.090 35 R CA -0.533 55.586 56.100 0.032 0.000 1.064 35 R CB -0.077 30.198 30.300 -0.041 0.000 1.391 35 R HN 0.363 nan 8.270 nan 0.000 0.586 36 F N 1.802 121.751 119.950 -0.000 0.000 2.563 36 F HA -0.136 4.392 4.527 0.002 0.000 0.363 36 F C 1.553 177.408 175.800 0.091 0.000 1.123 36 F CA -0.599 57.427 58.000 0.044 0.000 1.307 36 F CB 0.494 39.512 39.000 0.029 0.000 1.115 36 F HN 0.214 nan 8.300 nan 0.000 0.592 37 Y N 1.127 121.019 120.300 -0.679 0.000 2.403 37 Y HA -0.062 4.489 4.550 0.002 0.000 0.291 37 Y C 1.518 177.261 175.900 -0.262 0.000 1.143 37 Y CA 1.351 59.152 58.100 -0.499 0.000 1.257 37 Y CB -1.908 36.076 38.460 -0.795 0.000 0.984 37 Y HN 0.475 nan 8.280 nan 0.000 0.550 38 T N -1.945 112.267 114.554 -0.570 0.000 3.174 38 T HA 0.283 4.634 4.350 0.002 0.000 0.269 38 T C 0.458 175.123 174.700 -0.057 0.000 1.017 38 T CA 0.084 61.945 62.100 -0.399 0.000 0.899 38 T CB -0.769 67.785 68.868 -0.524 0.000 1.077 38 T HN 0.477 nan 8.240 nan 0.000 0.552 39 T N -1.296 113.285 114.554 0.045 0.000 2.950 39 T HA 0.451 4.802 4.350 0.002 0.000 0.288 39 T C 1.566 176.292 174.700 0.043 0.000 1.035 39 T CA 0.074 62.217 62.100 0.071 0.000 1.028 39 T CB 1.615 70.558 68.868 0.124 0.000 1.109 39 T HN 0.122 nan 8.240 nan 0.000 0.514 40 T N -0.940 113.641 114.554 0.045 0.000 2.867 40 T HA -0.094 4.257 4.350 0.002 0.000 0.268 40 T C 2.028 176.765 174.700 0.061 0.000 1.057 40 T CA 1.283 63.411 62.100 0.046 0.000 1.136 40 T CB -0.977 67.919 68.868 0.047 0.000 0.874 40 T HN 0.664 nan 8.240 nan 0.000 0.466 41 S N 1.575 117.323 115.700 0.080 0.000 2.406 41 S HA 0.140 4.611 4.470 0.002 0.000 0.228 41 S C 2.408 176.985 174.600 -0.038 0.000 1.020 41 S CA 0.620 58.888 58.200 0.113 0.000 0.965 41 S CB -1.151 62.156 63.200 0.178 0.000 0.798 41 S HN 0.662 nan 8.310 nan 0.000 0.488 42 G N 1.565 110.358 108.800 -0.011 0.000 2.408 42 G HA2 0.086 4.047 3.960 0.002 0.000 0.217 42 G HA3 0.086 4.047 3.960 0.002 0.000 0.217 42 G C 1.543 176.401 174.900 -0.070 0.000 1.150 42 G CA 0.682 45.752 45.100 -0.050 0.000 0.776 42 G HN 0.667 nan 8.290 nan 0.000 0.542 43 A N 0.098 122.904 122.820 -0.023 0.000 1.929 43 A HA 0.055 4.376 4.320 0.002 0.000 0.216 43 A C 2.270 179.838 177.584 -0.025 0.000 1.176 43 A CA 1.616 53.650 52.037 -0.005 0.000 0.628 43 A CB -0.283 18.728 19.000 0.019 0.000 0.816 43 A HN 0.411 nan 8.150 nan 0.000 0.444 44 Q N -0.636 119.148 119.800 -0.027 0.000 2.119 44 Q HA -0.062 4.279 4.340 0.002 0.000 0.201 44 Q C 2.364 178.292 176.000 -0.119 0.000 0.972 44 Q CA 1.185 57.003 55.803 0.024 0.000 0.847 44 Q CB -0.327 28.515 28.738 0.173 0.000 0.903 44 Q HN 0.687 nan 8.270 nan 0.000 0.433 45 A N 0.171 122.685 122.820 -0.509 0.000 1.933 45 A HA -0.212 4.109 4.320 0.002 0.000 0.218 45 A C 2.135 179.585 177.584 -0.224 0.000 1.175 45 A CA 1.745 53.300 52.037 -0.805 0.000 0.628 45 A CB -0.743 17.712 19.000 -0.910 0.000 0.814 45 A HN 0.333 nan 8.150 nan 0.000 0.444 46 S N -0.204 115.409 115.700 -0.145 0.000 2.356 46 S HA -0.198 4.274 4.470 0.002 0.000 0.223 46 S C 1.675 176.239 174.600 -0.060 0.000 1.032 46 S CA 1.771 59.920 58.200 -0.084 0.000 1.005 46 S CB -0.523 62.656 63.200 -0.034 0.000 0.867 46 S HN 0.557 nan 8.310 nan 0.000 0.449 47 D N -0.117 120.278 120.400 -0.008 0.000 2.144 47 D HA -0.095 4.546 4.640 0.002 0.000 0.199 47 D C 1.318 177.644 176.300 0.044 0.000 0.984 47 D CA 0.925 54.936 54.000 0.018 0.000 0.834 47 D CB -0.472 40.361 40.800 0.056 0.000 0.955 47 D HN 0.660 nan 8.370 nan 0.000 0.465 48 W N 1.305 122.573 121.300 -0.053 0.000 2.355 48 W HA -0.112 4.549 4.660 0.001 0.000 0.309 48 W C 2.067 178.535 176.519 -0.084 0.000 1.206 48 W CA 1.172 58.525 57.345 0.014 0.000 1.284 48 W CB -0.389 29.174 29.460 0.172 0.000 1.145 48 W HN -0.119 nan 8.180 nan 0.000 0.502 49 I N 0.635 121.177 120.570 -0.048 0.000 2.226 49 I HA -0.289 3.882 4.170 0.002 0.000 0.245 49 I C 2.623 178.355 176.117 -0.643 0.000 1.100 49 I CA 1.494 62.523 61.300 -0.452 0.000 1.374 49 I CB -1.067 36.642 38.000 -0.484 0.000 1.057 49 I HN 0.084 nan 8.210 nan 0.000 0.413 50 A N -0.376 122.211 122.820 -0.388 0.000 1.902 50 A HA -0.243 4.078 4.320 0.002 0.000 0.217 50 A C 2.492 179.979 177.584 -0.162 0.000 1.181 50 A CA 2.246 54.142 52.037 -0.235 0.000 0.623 50 A CB -0.850 18.080 19.000 -0.118 0.000 0.818 50 A HN 0.379 nan 8.150 nan 0.000 0.443 51 S N -0.895 114.682 115.700 -0.205 0.000 2.368 51 S HA -0.194 4.277 4.470 0.002 0.000 0.225 51 S C 2.063 176.525 174.600 -0.230 0.000 1.030 51 S CA 1.830 59.918 58.200 -0.187 0.000 0.999 51 S CB -0.301 62.776 63.200 -0.205 0.000 0.844 51 S HN 0.605 nan 8.310 nan 0.000 0.459 52 E N 0.323 120.277 120.200 -0.411 0.000 2.031 52 E HA -0.119 4.232 4.350 0.002 0.000 0.193 52 E C 1.666 178.264 176.600 -0.003 0.000 0.994 52 E CA 1.683 57.871 56.400 -0.353 0.000 0.800 52 E CB -0.396 28.910 29.700 -0.656 0.000 0.752 52 E HN 0.646 nan 8.360 nan 0.000 0.447 53 W N 0.743 121.920 121.300 -0.205 0.000 2.402 53 W HA -0.044 4.617 4.660 0.002 0.000 0.286 53 W C 2.366 178.815 176.519 -0.117 0.000 1.221 53 W CA 1.016 58.272 57.345 -0.148 0.000 1.257 53 W CB -1.240 28.155 29.460 -0.108 0.000 1.120 53 W HN 0.296 nan 8.180 nan 0.000 0.551 54 Q N 0.838 120.709 119.800 0.118 0.000 2.124 54 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 54 Q C 2.207 178.215 176.000 0.013 0.000 0.977 54 Q CA 2.578 58.413 55.803 0.053 0.000 0.850 54 Q CB -0.724 28.026 28.738 0.021 0.000 0.901 54 Q HN 0.084 nan 8.270 nan 0.000 0.429 55 A N -0.116 122.698 122.820 -0.011 0.000 1.902 55 A HA -0.111 4.210 4.320 0.002 0.000 0.217 55 A C 1.873 179.438 177.584 -0.030 0.000 1.181 55 A CA 1.423 53.443 52.037 -0.028 0.000 0.623 55 A CB -0.565 18.405 19.000 -0.050 0.000 0.818 55 A HN 0.426 nan 8.150 nan 0.000 0.443 56 L N 0.337 121.541 121.223 -0.032 0.000 2.072 56 L HA -0.072 4.269 4.340 0.002 0.000 0.205 56 L C 2.863 179.688 176.870 -0.076 0.000 1.079 56 L CA 2.249 57.048 54.840 -0.069 0.000 0.752 56 L CB -1.038 40.956 42.059 -0.109 0.000 0.906 56 L HN 0.578 nan 8.230 nan 0.000 0.436 57 S N -0.484 115.184 115.700 -0.053 0.000 2.507 57 S HA -0.095 4.376 4.470 0.002 0.000 0.235 57 S C 2.134 176.723 174.600 -0.018 0.000 0.988 57 S CA 0.746 58.923 58.200 -0.039 0.000 0.944 57 S CB -0.332 62.870 63.200 0.003 0.000 0.762 57 S HN 0.309 nan 8.310 nan 0.000 0.526 58 A N 1.698 124.507 122.820 -0.019 0.000 1.940 58 A HA -0.054 4.267 4.320 0.002 0.000 0.219 58 A C 2.440 180.014 177.584 -0.017 0.000 1.176 58 A CA 2.048 54.077 52.037 -0.013 0.000 0.631 58 A CB -1.119 17.872 19.000 -0.016 0.000 0.814 58 A HN 0.694 nan 8.150 nan 0.000 0.446 59 S N -0.542 115.141 115.700 -0.028 0.000 2.336 59 S HA 0.101 4.572 4.470 0.002 0.000 0.216 59 S C 0.694 175.282 174.600 -0.020 0.000 1.032 59 S CA -0.050 58.133 58.200 -0.029 0.000 0.973 59 S CB -0.580 62.593 63.200 -0.045 0.000 0.888 59 S HN 0.313 nan 8.310 nan 0.000 0.455 60 L N 3.733 124.944 121.223 -0.021 0.000 2.581 60 L HA 0.103 4.444 4.340 0.002 0.000 0.299 60 L C -2.282 174.592 176.870 0.005 0.000 1.261 60 L CA -0.887 53.953 54.840 -0.001 0.000 0.866 60 L CB -0.673 41.390 42.059 0.006 0.000 1.113 60 L HN 0.152 nan 8.230 nan 0.000 0.514 61 P HA 0.299 nan 4.420 nan 0.000 0.296 61 P C -0.570 176.734 177.300 0.006 0.000 1.301 61 P CA -0.465 62.635 63.100 -0.001 0.000 0.862 61 P CB 0.953 32.643 31.700 -0.017 0.000 1.046 62 N N -1.348 117.359 118.700 0.011 0.000 2.708 62 N HA -0.193 4.548 4.740 0.002 0.000 0.251 62 N C -0.056 175.486 175.510 0.054 0.000 1.123 62 N CA 1.355 54.418 53.050 0.023 0.000 0.739 62 N CB -2.130 36.358 38.487 0.001 0.000 1.113 62 N HN 0.667 nan 8.380 nan 0.000 0.561 63 A N 0.110 122.966 122.820 0.060 0.000 2.303 63 A HA 0.761 5.082 4.320 0.002 0.000 0.317 63 A C 0.592 178.231 177.584 0.091 0.000 1.149 63 A CA 0.304 52.396 52.037 0.092 0.000 0.822 63 A CB 1.243 20.287 19.000 0.075 0.000 1.131 63 A HN 0.634 nan 8.150 nan 0.000 0.493 64 S N 0.429 116.204 115.700 0.125 0.000 2.541 64 S HA 0.644 5.115 4.470 0.002 0.000 0.271 64 S C -1.278 173.412 174.600 0.150 0.000 1.133 64 S CA -0.584 57.685 58.200 0.116 0.000 0.876 64 S CB 1.340 64.604 63.200 0.106 0.000 1.105 64 S HN 1.004 nan 8.310 nan 0.000 0.470 65 V N 3.716 123.710 119.914 0.133 0.000 2.448 65 V HA 0.661 4.782 4.120 0.002 0.000 0.295 65 V C -0.378 175.789 176.094 0.122 0.000 1.025 65 V CA -0.584 61.815 62.300 0.165 0.000 0.859 65 V CB 1.376 33.297 31.823 0.163 0.000 0.988 65 V HN 0.995 nan 8.190 nan 0.000 0.431 66 K N 3.934 124.413 120.400 0.132 0.000 2.480 66 K HA 0.717 5.038 4.320 0.002 0.000 0.258 66 K C -1.382 175.261 176.600 0.071 0.000 0.990 66 K CA -1.044 55.295 56.287 0.087 0.000 0.857 66 K CB 2.716 35.266 32.500 0.084 0.000 1.384 66 K HN 0.488 nan 8.250 nan 0.000 0.446 67 Q N 1.133 120.954 119.800 0.035 0.000 2.333 67 Q HA 0.341 4.682 4.340 0.002 0.000 0.268 67 Q C -1.098 174.894 176.000 -0.013 0.000 1.007 67 Q CA -0.826 54.986 55.803 0.015 0.000 0.810 67 Q CB 2.371 31.109 28.738 -0.001 0.000 1.264 67 Q HN 0.328 nan 8.270 nan 0.000 0.452 68 V N 2.377 122.273 119.914 -0.031 0.000 2.432 68 V HA 0.260 4.381 4.120 0.002 0.000 0.275 68 V C 0.074 175.979 176.094 -0.315 0.000 1.043 68 V CA -0.371 61.845 62.300 -0.140 0.000 0.925 68 V CB 1.490 33.238 31.823 -0.125 0.000 0.985 68 V HN 0.733 nan 8.190 nan 0.000 0.466 69 S N 3.499 119.021 115.700 -0.297 0.000 2.584 69 S HA 0.539 5.011 4.470 0.002 0.000 0.273 69 S C -0.502 173.789 174.600 -0.515 0.000 1.311 69 S CA -0.365 57.652 58.200 -0.305 0.000 1.034 69 S CB 0.448 63.548 63.200 -0.167 0.000 0.939 69 S HN 0.828 nan 8.310 nan 0.000 0.513 70 H N -0.317 118.620 119.070 -0.222 0.000 2.747 70 H HA 0.473 5.030 4.556 0.002 0.000 0.371 70 H C -0.440 174.612 175.328 -0.460 0.000 1.161 70 H CA -0.618 55.224 56.048 -0.345 0.000 1.167 70 H CB 1.343 30.800 29.762 -0.509 0.000 1.732 70 H HN 0.461 nan 8.280 nan 0.000 0.544 71 S N 0.455 116.027 115.700 -0.214 0.000 2.562 71 S HA 0.421 4.892 4.470 0.002 0.000 0.275 71 S C 1.178 175.649 174.600 -0.216 0.000 1.281 71 S CA 0.397 58.489 58.200 -0.181 0.000 1.045 71 S CB 1.027 64.183 63.200 -0.073 0.000 0.962 71 S HN 1.032 nan 8.310 nan 0.000 0.503 72 G N 1.220 109.949 108.800 -0.118 0.000 2.234 72 G HA2 -0.201 3.760 3.960 0.002 0.000 0.235 72 G HA3 -0.201 3.760 3.960 0.002 0.000 0.235 72 G C -0.285 174.687 174.900 0.119 0.000 0.997 72 G CA 0.457 45.578 45.100 0.035 0.000 0.623 72 G HN 1.051 nan 8.290 nan 0.000 0.514 73 Y N -2.724 117.565 120.300 -0.018 0.000 2.624 73 Y HA 0.757 5.308 4.550 0.002 0.000 0.334 73 Y C 0.226 176.102 175.900 -0.040 0.000 1.155 73 Y CA -1.033 57.002 58.100 -0.110 0.000 1.046 73 Y CB 0.168 38.514 38.460 -0.190 0.000 1.316 73 Y HN -0.170 nan 8.280 nan 0.000 0.457 74 N N -0.159 118.600 118.700 0.098 0.000 2.424 74 N HA -0.016 4.726 4.740 0.002 0.000 0.178 74 N C -0.215 175.365 175.510 0.117 0.000 1.060 74 N CA 0.390 53.474 53.050 0.055 0.000 0.901 74 N CB 0.216 38.714 38.487 0.019 0.000 0.979 74 N HN 0.746 nan 8.380 nan 0.000 0.451 75 Q N 1.271 121.219 119.800 0.246 0.000 2.297 75 Q HA 0.102 4.443 4.340 0.002 0.000 0.267 75 Q C -0.785 175.399 176.000 0.307 0.000 1.006 75 Q CA 0.237 56.177 55.803 0.227 0.000 0.896 75 Q CB 0.453 29.312 28.738 0.202 0.000 1.186 75 Q HN 0.019 nan 8.270 nan 0.000 0.392 76 K N 1.743 122.254 120.400 0.185 0.000 2.123 76 K HA 0.359 4.680 4.320 0.002 0.000 0.259 76 K C -0.644 176.078 176.600 0.204 0.000 0.960 76 K CA -0.565 55.833 56.287 0.185 0.000 0.872 76 K CB 1.762 34.292 32.500 0.050 0.000 1.079 76 K HN 0.462 nan 8.250 nan 0.000 0.440 77 S N 1.091 116.979 115.700 0.313 0.000 2.580 77 S HA 0.205 4.677 4.470 0.002 0.000 0.274 77 S C -0.241 174.429 174.600 0.116 0.000 1.329 77 S CA -0.836 57.525 58.200 0.269 0.000 1.036 77 S CB 0.787 64.251 63.200 0.440 0.000 0.919 77 S HN 0.254 nan 8.310 nan 0.000 0.515 78 V N 3.505 123.441 119.914 0.036 0.000 2.427 78 V HA 0.517 4.638 4.120 0.002 0.000 0.286 78 V C -0.363 175.826 176.094 0.159 0.000 1.034 78 V CA -0.533 61.762 62.300 -0.008 0.000 0.893 78 V CB 1.457 33.100 31.823 -0.300 0.000 0.982 78 V HN 0.634 nan 8.190 nan 0.000 0.452 79 V N 5.796 125.855 119.914 0.240 0.000 2.569 79 V HA 0.477 4.598 4.120 0.002 0.000 0.301 79 V C -0.338 175.985 176.094 0.382 0.000 1.044 79 V CA -0.385 62.114 62.300 0.332 0.000 0.874 79 V CB 1.757 33.723 31.823 0.239 0.000 1.002 79 V HN 0.915 nan 8.190 nan 0.000 0.424 80 M N 5.242 125.131 119.600 0.482 0.000 2.294 80 M HA 0.706 5.187 4.480 0.002 0.000 0.335 80 M C -0.296 176.267 176.300 0.439 0.000 1.079 80 M CA -0.086 55.457 55.300 0.406 0.000 0.982 80 M CB 1.908 34.693 32.600 0.308 0.000 1.651 80 M HN 0.856 nan 8.290 nan 0.000 0.437 81 T N 2.661 117.434 114.554 0.364 0.000 2.908 81 T HA 0.748 5.099 4.350 0.002 0.000 0.290 81 T C -0.598 174.295 174.700 0.322 0.000 1.034 81 T CA -0.781 61.561 62.100 0.404 0.000 1.010 81 T CB 1.602 70.739 68.868 0.449 0.000 1.068 81 T HN 0.662 nan 8.240 nan 0.000 0.481 82 I N 1.976 122.713 120.570 0.279 0.000 2.468 82 I HA 0.271 4.442 4.170 0.002 0.000 0.285 82 I C -0.016 176.107 176.117 0.010 0.000 1.039 82 I CA -0.830 60.563 61.300 0.156 0.000 1.074 82 I CB 2.264 40.383 38.000 0.197 0.000 1.228 82 I HN 0.701 nan 8.210 nan 0.000 0.436 83 T N 4.650 119.195 114.554 -0.016 0.000 2.870 83 T HA 0.229 4.580 4.350 0.002 0.000 0.300 83 T C 0.717 175.306 174.700 -0.184 0.000 0.989 83 T CA -0.308 61.717 62.100 -0.124 0.000 1.139 83 T CB 0.934 69.776 68.868 -0.044 0.000 0.920 83 T HN 0.747 nan 8.240 nan 0.000 0.537 84 G N 1.293 109.919 108.800 -0.291 0.000 2.544 84 G HA2 0.311 4.272 3.960 0.002 0.000 0.242 84 G HA3 0.311 4.272 3.960 0.002 0.000 0.242 84 G C 1.074 175.861 174.900 -0.189 0.000 1.247 84 G CA -0.277 44.667 45.100 -0.260 0.000 0.840 84 G HN 0.763 nan 8.290 nan 0.000 0.578 85 S N -0.178 115.419 115.700 -0.173 0.000 2.439 85 S HA 0.043 4.514 4.470 0.002 0.000 0.224 85 S C 1.592 176.124 174.600 -0.113 0.000 1.029 85 S CA 1.041 59.162 58.200 -0.131 0.000 0.946 85 S CB 0.187 63.310 63.200 -0.128 0.000 0.797 85 S HN 0.488 nan 8.310 nan 0.000 0.504 86 E N 1.716 121.842 120.200 -0.124 0.000 2.228 86 E HA 0.498 4.849 4.350 0.002 0.000 0.197 86 E C 0.545 177.082 176.600 -0.105 0.000 0.909 86 E CA 0.857 57.196 56.400 -0.101 0.000 0.911 86 E CB 0.539 30.183 29.700 -0.093 0.000 0.887 86 E HN 0.522 nan 8.360 nan 0.000 0.481 87 A N 1.238 123.977 122.820 -0.135 0.000 3.204 87 A HA 0.346 4.668 4.320 0.002 0.000 0.327 87 A C -2.097 175.360 177.584 -0.212 0.000 0.998 87 A CA -1.113 50.839 52.037 -0.141 0.000 0.891 87 A CB 0.327 19.251 19.000 -0.127 0.000 1.061 87 A HN 0.026 nan 8.150 nan 0.000 0.478 88 P HA -0.160 nan 4.420 nan 0.000 0.225 88 P C 0.508 177.601 177.300 -0.345 0.000 1.148 88 P CA 1.187 64.107 63.100 -0.300 0.000 0.779 88 P CB 0.129 31.720 31.700 -0.182 0.000 0.780 89 D N -0.618 119.671 120.400 -0.186 0.000 2.355 89 D HA -0.049 4.592 4.640 0.002 0.000 0.218 89 D C 0.197 176.457 176.300 -0.067 0.000 1.004 89 D CA 0.289 54.255 54.000 -0.057 0.000 0.880 89 D CB -0.126 40.677 40.800 0.004 0.000 0.911 89 D HN 0.243 nan 8.370 nan 0.000 0.528 90 E N -0.116 119.941 120.200 -0.238 0.000 2.156 90 E HA 0.322 4.674 4.350 0.002 0.000 0.279 90 E C -1.220 175.156 176.600 -0.374 0.000 0.965 90 E CA -0.651 55.649 56.400 -0.166 0.000 0.789 90 E CB 1.024 30.643 29.700 -0.135 0.000 1.098 90 E HN 0.121 nan 8.360 nan 0.000 0.397 91 W N 3.477 124.737 121.300 -0.068 0.000 2.573 91 W HA 0.399 5.060 4.660 0.002 0.000 0.326 91 W C -0.584 175.848 176.519 -0.146 0.000 1.049 91 W CA -0.625 56.670 57.345 -0.083 0.000 1.220 91 W CB 0.989 30.436 29.460 -0.021 0.000 1.373 91 W HN 0.256 nan 8.180 nan 0.000 0.507 92 I N 4.161 124.752 120.570 0.035 0.000 2.362 92 I HA 0.358 4.529 4.170 0.002 0.000 0.289 92 I C -0.420 175.658 176.117 -0.066 0.000 0.994 92 I CA -1.325 59.922 61.300 -0.088 0.000 1.158 92 I CB 1.017 38.876 38.000 -0.236 0.000 1.315 92 I HN 0.040 nan 8.210 nan 0.000 0.451 93 V N 7.718 127.578 119.914 -0.091 0.000 2.513 93 V HA 0.578 4.699 4.120 0.002 0.000 0.299 93 V C -0.220 175.873 176.094 -0.002 0.000 1.035 93 V CA -0.742 61.453 62.300 -0.175 0.000 0.889 93 V CB 2.753 34.235 31.823 -0.568 0.000 0.988 93 V HN 0.609 nan 8.190 nan 0.000 0.440 94 I N 2.948 123.513 120.570 -0.009 0.000 2.607 94 I HA 0.866 5.038 4.170 0.002 0.000 0.290 94 I C -0.170 176.015 176.117 0.113 0.000 1.129 94 I CA 0.152 61.520 61.300 0.113 0.000 1.042 94 I CB 1.853 39.976 38.000 0.206 0.000 1.242 94 I HN 0.794 nan 8.210 nan 0.000 0.421 95 G N 3.825 112.724 108.800 0.165 0.000 2.548 95 G HA2 0.751 4.712 3.960 0.002 0.000 0.301 95 G HA3 0.751 4.712 3.960 0.002 0.000 0.301 95 G C -1.409 173.621 174.900 0.217 0.000 1.349 95 G CA -0.257 44.923 45.100 0.134 0.000 0.792 95 G HN 0.964 nan 8.290 nan 0.000 0.481 96 G N -1.654 107.235 108.800 0.148 0.000 2.649 96 G HA2 0.670 4.631 3.960 0.002 0.000 0.290 96 G HA3 0.670 4.631 3.960 0.002 0.000 0.290 96 G C -1.406 173.645 174.900 0.252 0.000 1.426 96 G CA -0.385 44.854 45.100 0.231 0.000 0.794 96 G HN 1.433 nan 8.290 nan 0.000 0.483 97 H N -1.119 118.105 119.070 0.256 0.000 2.473 97 H HA 0.553 5.110 4.556 0.002 0.000 0.327 97 H C 0.984 176.379 175.328 0.111 0.000 1.105 97 H CA -0.870 55.307 56.048 0.215 0.000 1.280 97 H CB 1.504 31.380 29.762 0.190 0.000 1.450 97 H HN 0.499 nan 8.280 nan 0.000 0.492 98 L N -0.808 120.507 121.223 0.154 0.000 2.558 98 L HA 0.207 4.548 4.340 0.002 0.000 0.225 98 L C 0.056 176.972 176.870 0.077 0.000 1.128 98 L CA -0.075 54.796 54.840 0.052 0.000 0.868 98 L CB -0.549 41.507 42.059 -0.005 0.000 1.006 98 L HN 0.674 nan 8.230 nan 0.000 0.454 99 D N 0.424 120.938 120.400 0.190 0.000 2.340 99 D HA 0.480 5.122 4.640 0.002 0.000 0.251 99 D C -0.037 176.388 176.300 0.208 0.000 1.080 99 D CA 0.022 54.102 54.000 0.134 0.000 0.971 99 D CB 1.551 42.367 40.800 0.027 0.000 1.137 99 D HN 0.267 nan 8.370 nan 0.000 0.475 100 S N -0.916 114.879 115.700 0.158 0.000 2.632 100 S HA 0.731 5.202 4.470 0.002 0.000 0.289 100 S C -0.559 174.144 174.600 0.172 0.000 1.115 100 S CA -0.732 57.566 58.200 0.164 0.000 0.889 100 S CB 2.103 65.378 63.200 0.124 0.000 1.116 100 S HN 0.736 nan 8.310 nan 0.000 0.486 101 T N -0.211 114.388 114.554 0.076 0.000 2.802 101 T HA 0.577 4.928 4.350 0.002 0.000 0.311 101 T C -0.645 173.999 174.700 -0.093 0.000 1.405 101 T CA -0.456 61.637 62.100 -0.012 0.000 1.016 101 T CB 1.122 69.963 68.868 -0.046 0.000 1.352 101 T HN 1.096 nan 8.240 nan 0.000 0.498 102 I N -0.015 120.462 120.570 -0.154 0.000 4.160 102 I HA 0.742 4.914 4.170 0.002 0.000 0.325 102 I C 0.589 176.670 176.117 -0.061 0.000 1.455 102 I CA -0.516 60.740 61.300 -0.073 0.000 1.142 102 I CB 0.501 38.450 38.000 -0.084 0.000 1.262 102 I HN 0.912 nan 8.210 nan 0.000 0.483 103 G N 1.350 110.074 108.800 -0.127 0.000 2.351 103 G HA2 -0.046 3.915 3.960 0.002 0.000 0.353 103 G HA3 -0.046 3.915 3.960 0.002 0.000 0.353 103 G C 0.135 174.999 174.900 -0.060 0.000 1.358 103 G CA -0.085 45.000 45.100 -0.025 0.000 0.995 103 G HN 0.132 nan 8.290 nan 0.000 0.611 104 S N -0.596 115.130 115.700 0.043 0.000 2.440 104 S HA -0.199 4.272 4.470 0.002 0.000 0.238 104 S C 1.601 176.228 174.600 0.045 0.000 1.010 104 S CA 2.106 60.346 58.200 0.066 0.000 0.972 104 S CB -0.436 62.808 63.200 0.073 0.000 0.774 104 S HN 1.542 nan 8.310 nan 0.000 0.501 105 H N 0.415 119.421 119.070 -0.107 0.000 2.537 105 H HA 0.305 4.862 4.556 0.002 0.000 0.295 105 H C -0.471 174.719 175.328 -0.230 0.000 1.054 105 H CA 0.103 56.078 56.048 -0.122 0.000 1.156 105 H CB -1.287 28.428 29.762 -0.078 0.000 1.468 105 H HN 0.163 nan 8.280 nan 0.000 0.551 106 T N 3.103 117.196 114.554 -0.769 0.000 2.916 106 T HA 0.150 4.502 4.350 0.002 0.000 0.303 106 T C 0.461 174.725 174.700 -0.728 0.000 1.025 106 T CA 0.121 61.649 62.100 -0.953 0.000 1.142 106 T CB 0.549 68.575 68.868 -1.403 0.000 0.947 106 T HN 0.768 nan 8.240 nan 0.000 0.544 107 N N 0.790 119.226 118.700 -0.441 0.000 3.229 107 N HA 0.336 5.077 4.740 0.002 0.000 0.315 107 N C 0.639 176.081 175.510 -0.112 0.000 1.520 107 N CA -0.974 51.954 53.050 -0.202 0.000 0.769 107 N CB 0.574 38.987 38.487 -0.122 0.000 1.766 107 N HN 0.225 nan 8.380 nan 0.000 0.618 108 E N -0.518 119.659 120.200 -0.039 0.000 2.130 108 E HA -0.182 4.170 4.350 0.002 0.000 0.196 108 E C 0.746 177.336 176.600 -0.018 0.000 0.998 108 E CA 1.472 57.868 56.400 -0.007 0.000 0.806 108 E CB -0.121 29.581 29.700 0.004 0.000 0.738 108 E HN 0.534 nan 8.360 nan 0.000 0.459 109 Q N 0.129 119.907 119.800 -0.037 0.000 2.408 109 Q HA 0.110 4.451 4.340 0.002 0.000 0.205 109 Q C 0.555 176.525 176.000 -0.051 0.000 0.919 109 Q CA 0.020 55.804 55.803 -0.032 0.000 0.932 109 Q CB 0.356 29.080 28.738 -0.024 0.000 1.058 109 Q HN -0.004 nan 8.270 nan 0.000 0.517 110 S N 0.879 116.520 115.700 -0.097 0.000 2.552 110 S HA 0.111 4.582 4.470 0.002 0.000 0.289 110 S C 0.202 174.754 174.600 -0.080 0.000 1.304 110 S CA -0.175 57.946 58.200 -0.131 0.000 1.063 110 S CB 1.033 64.074 63.200 -0.264 0.000 0.848 110 S HN -0.017 nan 8.310 nan 0.000 0.499 111 V N 3.038 122.917 119.914 -0.058 0.000 2.334 111 V HA 0.563 4.685 4.120 0.002 0.000 0.267 111 V C 0.265 176.345 176.094 -0.023 0.000 1.040 111 V CA -0.400 61.883 62.300 -0.027 0.000 0.866 111 V CB 0.522 32.336 31.823 -0.016 0.000 1.019 111 V HN 0.957 nan 8.190 nan 0.000 0.468 112 A N 7.722 130.539 122.820 -0.006 0.000 2.893 112 A HA 0.635 4.956 4.320 0.002 0.000 0.333 112 A C -1.550 176.059 177.584 0.041 0.000 1.152 112 A CA -1.152 50.893 52.037 0.013 0.000 0.782 112 A CB 0.982 19.983 19.000 0.002 0.000 1.108 112 A HN 0.573 nan 8.150 nan 0.000 0.469 113 P HA -0.085 nan 4.420 nan 0.000 0.222 113 P C 1.196 178.524 177.300 0.048 0.000 1.147 113 P CA 1.544 64.666 63.100 0.037 0.000 0.790 113 P CB -0.049 31.663 31.700 0.019 0.000 0.780 114 G N 0.504 109.341 108.800 0.061 0.000 2.424 114 G HA2 -0.234 3.727 3.960 0.002 0.000 0.294 114 G HA3 -0.234 3.727 3.960 0.002 0.000 0.294 114 G C 1.158 176.086 174.900 0.047 0.000 0.939 114 G CA 0.452 45.598 45.100 0.076 0.000 1.143 114 G HN 0.535 nan 8.290 nan 0.000 0.507 115 A N -0.461 122.379 122.820 0.033 0.000 1.873 115 A HA 0.013 4.334 4.320 0.002 0.000 0.215 115 A C 2.136 179.730 177.584 0.018 0.000 1.186 115 A CA 2.248 54.298 52.037 0.022 0.000 0.616 115 A CB -0.190 18.821 19.000 0.019 0.000 0.823 115 A HN 0.514 nan 8.150 nan 0.000 0.442 116 D N -0.691 119.719 120.400 0.016 0.000 2.197 116 D HA -0.021 4.620 4.640 0.002 0.000 0.212 116 D C -0.191 176.111 176.300 0.004 0.000 0.963 116 D CA 0.734 54.737 54.000 0.005 0.000 0.864 116 D CB -0.014 40.785 40.800 -0.002 0.000 1.009 116 D HN 0.256 nan 8.370 nan 0.000 0.479 117 D N 0.055 120.481 120.400 0.042 0.000 2.473 117 D HA 0.178 4.819 4.640 0.002 0.000 0.226 117 D C -1.215 175.152 176.300 0.111 0.000 1.089 117 D CA -0.299 53.758 54.000 0.095 0.000 0.883 117 D CB 0.563 41.464 40.800 0.169 0.000 1.029 117 D HN -0.125 nan 8.370 nan 0.000 0.517 118 D N 2.151 122.514 120.400 -0.062 0.000 2.895 118 D HA 0.269 4.910 4.640 0.002 0.000 0.350 118 D C 1.047 177.261 176.300 -0.143 0.000 1.389 118 D CA -0.267 53.600 54.000 -0.221 0.000 0.812 118 D CB 0.313 40.657 40.800 -0.760 0.000 1.164 118 D HN 0.253 nan 8.370 nan 0.000 0.455 119 A N -0.271 122.521 122.820 -0.046 0.000 2.015 119 A HA -0.110 4.212 4.320 0.002 0.000 0.219 119 A C 2.221 179.814 177.584 0.015 0.000 1.163 119 A CA 1.751 53.787 52.037 -0.002 0.000 0.646 119 A CB -0.483 18.527 19.000 0.017 0.000 0.806 119 A HN 0.410 nan 8.150 nan 0.000 0.448 120 S N -0.325 115.371 115.700 -0.008 0.000 2.368 120 S HA -0.022 4.449 4.470 0.002 0.000 0.225 120 S C 2.025 176.618 174.600 -0.011 0.000 1.030 120 S CA 1.405 59.600 58.200 -0.009 0.000 0.999 120 S CB -1.139 62.035 63.200 -0.043 0.000 0.844 120 S HN 0.627 nan 8.310 nan 0.000 0.459 121 G N 1.910 110.690 108.800 -0.034 0.000 2.402 121 G HA2 -0.012 3.949 3.960 0.002 0.000 0.216 121 G HA3 -0.012 3.949 3.960 0.002 0.000 0.216 121 G C 1.378 176.320 174.900 0.072 0.000 1.162 121 G CA 0.802 45.900 45.100 -0.002 0.000 0.777 121 G HN 0.459 nan 8.290 nan 0.000 0.539 122 I N 1.864 122.480 120.570 0.077 0.000 2.315 122 I HA -0.069 4.102 4.170 0.002 0.000 0.248 122 I C 3.137 179.391 176.117 0.229 0.000 1.117 122 I CA 1.039 62.445 61.300 0.177 0.000 1.404 122 I CB -1.129 36.955 38.000 0.140 0.000 1.071 122 I HN 0.254 nan 8.210 nan 0.000 0.419 123 A N 0.611 123.529 122.820 0.164 0.000 1.968 123 A HA 0.009 4.331 4.320 0.002 0.000 0.217 123 A C 2.550 180.214 177.584 0.133 0.000 1.169 123 A CA 1.494 53.632 52.037 0.168 0.000 0.638 123 A CB -0.527 18.550 19.000 0.127 0.000 0.812 123 A HN 0.381 nan 8.150 nan 0.000 0.446 124 A N -0.460 122.425 122.820 0.109 0.000 1.898 124 A HA 0.035 4.356 4.320 0.002 0.000 0.216 124 A C 2.172 179.816 177.584 0.099 0.000 1.181 124 A CA 1.663 53.758 52.037 0.097 0.000 0.620 124 A CB -0.849 18.208 19.000 0.095 0.000 0.819 124 A HN 0.359 nan 8.150 nan 0.000 0.442 125 V N -0.127 119.864 119.914 0.129 0.000 2.407 125 V HA -0.207 3.914 4.120 0.002 0.000 0.248 125 V C 2.691 178.767 176.094 -0.029 0.000 1.055 125 V CA 2.392 64.758 62.300 0.109 0.000 1.049 125 V CB -1.226 30.711 31.823 0.190 0.000 0.662 125 V HN 0.595 nan 8.190 nan 0.000 0.455 126 T N -0.382 114.219 114.554 0.079 0.000 2.821 126 T HA -0.196 4.155 4.350 0.002 0.000 0.267 126 T C 1.923 176.579 174.700 -0.073 0.000 1.046 126 T CA 1.704 63.818 62.100 0.023 0.000 1.139 126 T CB -0.167 68.889 68.868 0.314 0.000 0.871 126 T HN 0.511 nan 8.240 nan 0.000 0.454 127 E N 0.945 121.140 120.200 -0.007 0.000 2.152 127 E HA -0.050 4.301 4.350 0.002 0.000 0.192 127 E C 2.031 178.589 176.600 -0.071 0.000 0.983 127 E CA 0.587 56.972 56.400 -0.025 0.000 0.818 127 E CB -0.500 29.210 29.700 0.017 0.000 0.758 127 E HN 0.246 nan 8.360 nan 0.000 0.467 128 V N 0.682 120.557 119.914 -0.065 0.000 2.343 128 V HA -0.232 3.889 4.120 0.002 0.000 0.247 128 V C 2.328 178.312 176.094 -0.183 0.000 1.051 128 V CA 1.764 64.028 62.300 -0.060 0.000 1.036 128 V CB -0.407 31.444 31.823 0.046 0.000 0.654 128 V HN 0.325 nan 8.190 nan 0.000 0.451 129 I N -0.374 119.972 120.570 -0.372 0.000 2.226 129 I HA -0.246 3.926 4.170 0.002 0.000 0.245 129 I C 2.735 178.642 176.117 -0.350 0.000 1.100 129 I CA 1.692 62.640 61.300 -0.587 0.000 1.374 129 I CB -0.467 36.981 38.000 -0.920 0.000 1.057 129 I HN 0.223 nan 8.210 nan 0.000 0.413 130 R N 0.965 121.314 120.500 -0.252 0.000 2.073 130 R HA -0.157 4.184 4.340 0.002 0.000 0.234 130 R C 2.298 178.489 176.300 -0.181 0.000 1.134 130 R CA 1.756 57.749 56.100 -0.177 0.000 0.952 130 R CB -0.209 30.023 30.300 -0.113 0.000 0.850 130 R HN 0.168 nan 8.270 nan 0.000 0.433 131 V N 1.586 121.395 119.914 -0.175 0.000 2.295 131 V HA -0.253 3.868 4.120 0.002 0.000 0.246 131 V C 2.449 178.353 176.094 -0.315 0.000 1.049 131 V CA 1.700 63.870 62.300 -0.216 0.000 1.024 131 V CB -0.438 31.297 31.823 -0.147 0.000 0.648 131 V HN 0.343 nan 8.190 nan 0.000 0.447 132 L N -0.386 120.693 121.223 -0.240 0.000 2.046 132 L HA -0.160 4.181 4.340 0.002 0.000 0.208 132 L C 2.656 179.430 176.870 -0.160 0.000 1.077 132 L CA 1.641 56.362 54.840 -0.199 0.000 0.747 132 L CB -0.678 41.340 42.059 -0.069 0.000 0.896 132 L HN 0.293 nan 8.230 nan 0.000 0.432 133 S N -0.450 115.150 115.700 -0.167 0.000 2.368 133 S HA -0.211 4.260 4.470 0.002 0.000 0.225 133 S C 1.876 176.385 174.600 -0.151 0.000 1.030 133 S CA 1.275 59.396 58.200 -0.132 0.000 0.999 133 S CB -0.086 63.027 63.200 -0.145 0.000 0.844 133 S HN 0.344 nan 8.310 nan 0.000 0.459 134 E N 1.384 121.463 120.200 -0.202 0.000 2.204 134 E HA 0.011 4.362 4.350 0.002 0.000 0.195 134 E C 1.046 177.489 176.600 -0.263 0.000 0.990 134 E CA 0.726 57.003 56.400 -0.206 0.000 0.821 134 E CB 0.066 29.639 29.700 -0.212 0.000 0.750 134 E HN 0.346 nan 8.360 nan 0.000 0.477 135 N N 0.587 119.048 118.700 -0.399 0.000 2.214 135 N HA 0.042 4.783 4.740 0.002 0.000 0.214 135 N C -0.673 174.717 175.510 -0.199 0.000 1.132 135 N CA 0.016 52.771 53.050 -0.492 0.000 0.856 135 N CB 0.384 38.054 38.487 -1.361 0.000 1.020 135 N HN 0.137 nan 8.380 nan 0.000 0.509 136 N N 1.333 119.973 118.700 -0.099 0.000 2.699 136 N HA -0.234 4.508 4.740 0.002 0.000 0.256 136 N C -0.568 175.016 175.510 0.123 0.000 0.993 136 N CA 0.469 53.524 53.050 0.008 0.000 0.759 136 N CB -1.367 37.122 38.487 0.003 0.000 0.906 136 N HN 0.300 nan 8.380 nan 0.000 0.541 137 F N 1.636 121.592 119.950 0.009 0.000 2.578 137 F HA 0.118 4.646 4.527 0.002 0.000 0.381 137 F C 0.837 176.695 175.800 0.096 0.000 1.069 137 F CA 0.028 58.123 58.000 0.158 0.000 1.231 137 F CB 0.705 39.838 39.000 0.222 0.000 1.086 137 F HN 0.118 nan 8.300 nan 0.000 0.564 138 Q N 9.084 128.583 119.800 -0.501 0.000 2.523 138 Q HA 0.411 4.752 4.340 0.002 0.000 0.251 138 Q C -2.761 172.754 176.000 -0.809 0.000 1.033 138 Q CA -2.636 52.879 55.803 -0.480 0.000 0.746 138 Q CB 0.791 29.394 28.738 -0.225 0.000 1.189 138 Q HN 0.344 nan 8.270 nan 0.000 0.508 139 P HA 0.125 nan 4.420 nan 0.000 0.272 139 P C -0.314 176.773 177.300 -0.355 0.000 1.223 139 P CA -0.148 62.526 63.100 -0.711 0.000 0.784 139 P CB 1.345 32.842 31.700 -0.339 0.000 0.923 140 K N 0.437 120.688 120.400 -0.248 0.000 2.186 140 K HA 0.036 4.357 4.320 0.002 0.000 0.202 140 K C 1.330 177.811 176.600 -0.198 0.000 1.052 140 K CA 0.817 56.992 56.287 -0.187 0.000 0.965 140 K CB 0.132 32.551 32.500 -0.135 0.000 0.746 140 K HN 0.353 nan 8.250 nan 0.000 0.457 141 R N -0.037 120.339 120.500 -0.208 0.000 2.674 141 R HA 0.301 4.642 4.340 0.002 0.000 0.266 141 R C -0.594 175.500 176.300 -0.344 0.000 1.016 141 R CA -0.413 55.529 56.100 -0.263 0.000 1.062 141 R CB 1.793 31.960 30.300 -0.222 0.000 1.142 141 R HN -0.077 nan 8.270 nan 0.000 0.517 142 S N 1.250 116.611 115.700 -0.566 0.000 2.562 142 S HA 0.410 4.882 4.470 0.002 0.000 0.275 142 S C -0.178 174.108 174.600 -0.524 0.000 1.281 142 S CA -0.406 57.320 58.200 -0.790 0.000 1.045 142 S CB 0.487 62.603 63.200 -1.807 0.000 0.962 142 S HN 0.294 nan 8.310 nan 0.000 0.503 143 I N 1.930 122.355 120.570 -0.242 0.000 2.509 143 I HA 0.632 4.803 4.170 0.002 0.000 0.293 143 I C -0.257 175.874 176.117 0.024 0.000 1.020 143 I CA -0.859 60.358 61.300 -0.139 0.000 1.088 143 I CB 1.909 39.733 38.000 -0.293 0.000 1.267 143 I HN 0.604 nan 8.210 nan 0.000 0.430 144 A N 5.998 128.807 122.820 -0.019 0.000 2.319 144 A HA 0.791 5.112 4.320 0.002 0.000 0.310 144 A C -1.182 176.268 177.584 -0.224 0.000 1.152 144 A CA -0.323 51.752 52.037 0.063 0.000 0.783 144 A CB 0.354 19.480 19.000 0.209 0.000 1.184 144 A HN 0.517 nan 8.150 nan 0.000 0.474 145 F N 2.354 122.349 119.950 0.074 0.000 2.404 145 F HA 0.605 5.134 4.527 0.002 0.000 0.354 145 F C 0.453 176.322 175.800 0.114 0.000 1.122 145 F CA -0.170 57.808 58.000 -0.038 0.000 1.080 145 F CB 1.475 40.264 39.000 -0.351 0.000 1.131 145 F HN 0.396 nan 8.300 nan 0.000 0.471 146 M N 3.130 122.863 119.600 0.222 0.000 2.465 146 M HA 0.716 5.197 4.480 0.002 0.000 0.316 146 M C -0.736 175.535 176.300 -0.047 0.000 1.121 146 M CA -0.911 54.446 55.300 0.094 0.000 0.934 146 M CB 2.416 34.910 32.600 -0.177 0.000 1.692 146 M HN 0.595 nan 8.290 nan 0.000 0.444 147 A N 2.791 125.586 122.820 -0.042 0.000 2.431 147 A HA 0.666 4.987 4.320 0.002 0.000 0.318 147 A C -1.453 176.073 177.584 -0.098 0.000 1.330 147 A CA -0.566 51.414 52.037 -0.095 0.000 0.804 147 A CB 0.057 18.957 19.000 -0.166 0.000 1.135 147 A HN 0.710 nan 8.150 nan 0.000 0.483 148 Y N 1.118 121.534 120.300 0.194 0.000 2.411 148 Y HA 0.413 4.964 4.550 0.002 0.000 0.333 148 Y C 1.015 176.978 175.900 0.104 0.000 1.186 148 Y CA 0.183 58.375 58.100 0.154 0.000 1.381 148 Y CB 0.651 39.195 38.460 0.139 0.000 1.273 148 Y HN 0.731 nan 8.280 nan 0.000 0.546 149 A N 2.282 125.240 122.820 0.230 0.000 2.279 149 A HA 0.665 4.986 4.320 0.002 0.000 0.303 149 A C 0.738 178.275 177.584 -0.079 0.000 1.108 149 A CA -0.423 51.679 52.037 0.108 0.000 0.830 149 A CB -0.179 18.958 19.000 0.228 0.000 1.106 149 A HN 1.670 nan 8.150 nan 0.000 0.493 150 A N 0.113 122.792 122.820 -0.234 0.000 2.704 150 A HA -0.178 4.143 4.320 0.002 0.000 0.299 150 A C 1.259 178.557 177.584 -0.477 0.000 1.507 150 A CA 1.295 52.998 52.037 -0.555 0.000 0.776 150 A CB -1.666 16.745 19.000 -0.981 0.000 1.027 150 A HN 0.980 nan 8.150 nan 0.000 0.475 151 E N 0.134 120.127 120.200 -0.345 0.000 2.107 151 E HA -0.159 4.192 4.350 0.002 0.000 0.191 151 E C 1.479 177.820 176.600 -0.431 0.000 0.982 151 E CA 1.239 57.408 56.400 -0.384 0.000 0.809 151 E CB -0.076 29.334 29.700 -0.484 0.000 0.756 151 E HN 0.769 nan 8.360 nan 0.000 0.459 152 E N 0.472 120.404 120.200 -0.446 0.000 2.401 152 E HA -0.103 4.248 4.350 0.002 0.000 0.199 152 E C 1.634 178.035 176.600 -0.333 0.000 1.023 152 E CA 0.948 57.141 56.400 -0.345 0.000 0.859 152 E CB 0.131 29.680 29.700 -0.251 0.000 0.780 152 E HN 0.267 nan 8.360 nan 0.000 0.523 153 V N -3.686 115.936 119.914 -0.486 0.000 3.043 153 V HA 0.638 4.759 4.120 0.002 0.000 0.357 153 V C 0.772 176.634 176.094 -0.386 0.000 1.372 153 V CA 0.098 62.103 62.300 -0.492 0.000 1.214 153 V CB 0.203 31.475 31.823 -0.917 0.000 1.224 153 V HN 0.114 nan 8.190 nan 0.000 0.507 154 G N 0.881 109.498 108.800 -0.306 0.000 2.189 154 G HA2 -0.134 3.827 3.960 0.002 0.000 0.113 154 G HA3 -0.134 3.827 3.960 0.002 0.000 0.113 154 G C 0.121 174.873 174.900 -0.247 0.000 1.038 154 G CA -0.342 44.616 45.100 -0.237 0.000 0.704 154 G HN 1.081 nan 8.290 nan 0.000 0.490 155 L N -1.993 119.062 121.223 -0.280 0.000 3.858 155 L HA -0.325 4.017 4.340 0.002 0.000 0.425 155 L C 2.295 179.003 176.870 -0.271 0.000 1.177 155 L CA 1.322 55.993 54.840 -0.282 0.000 0.943 155 L CB -1.321 40.573 42.059 -0.276 0.000 1.861 155 L HN 0.475 nan 8.230 nan 0.000 0.985 156 R N 0.576 120.909 120.500 -0.278 0.000 2.081 156 R HA -0.105 4.236 4.340 0.002 0.000 0.235 156 R C 2.305 178.472 176.300 -0.221 0.000 1.131 156 R CA 1.807 57.778 56.100 -0.215 0.000 0.960 156 R CB -0.326 29.850 30.300 -0.207 0.000 0.856 156 R HN 0.619 nan 8.270 nan 0.000 0.436 157 G N -0.059 108.579 108.800 -0.270 0.000 2.404 157 G HA2 -0.279 3.682 3.960 0.002 0.000 0.215 157 G HA3 -0.279 3.682 3.960 0.002 0.000 0.215 157 G C 1.462 176.296 174.900 -0.109 0.000 1.174 157 G CA 0.950 45.880 45.100 -0.284 0.000 0.780 157 G HN 0.466 nan 8.290 nan 0.000 0.537 158 S N -0.190 115.336 115.700 -0.290 0.000 2.402 158 S HA -0.110 4.361 4.470 0.002 0.000 0.229 158 S C 2.182 176.477 174.600 -0.507 0.000 1.021 158 S CA 1.533 59.373 58.200 -0.601 0.000 0.974 158 S CB -0.332 62.221 63.200 -1.078 0.000 0.800 158 S HN 0.477 nan 8.310 nan 0.000 0.484 159 Q N 0.873 120.457 119.800 -0.360 0.000 2.084 159 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 159 Q C 1.499 177.373 176.000 -0.210 0.000 0.978 159 Q CA 1.785 57.415 55.803 -0.290 0.000 0.844 159 Q CB -0.190 28.428 28.738 -0.199 0.000 0.898 159 Q HN 0.527 nan 8.270 nan 0.000 0.426 160 D N 0.128 120.462 120.400 -0.109 0.000 2.084 160 D HA -0.137 4.504 4.640 0.002 0.000 0.194 160 D C 1.890 178.188 176.300 -0.004 0.000 0.990 160 D CA 0.977 54.984 54.000 0.012 0.000 0.826 160 D CB -0.136 40.790 40.800 0.209 0.000 0.971 160 D HN 0.218 nan 8.370 nan 0.000 0.453 161 L N 0.315 121.526 121.223 -0.020 0.000 2.093 161 L HA -0.088 4.253 4.340 0.002 0.000 0.208 161 L C 2.445 179.137 176.870 -0.297 0.000 1.085 161 L CA 1.004 55.822 54.840 -0.038 0.000 0.755 161 L CB -0.304 41.804 42.059 0.083 0.000 0.904 161 L HN -0.029 nan 8.230 nan 0.000 0.435 162 A N 0.111 122.499 122.820 -0.719 0.000 1.898 162 A HA -0.186 4.135 4.320 0.002 0.000 0.216 162 A C 2.051 179.479 177.584 -0.261 0.000 1.181 162 A CA 1.737 53.117 52.037 -1.095 0.000 0.620 162 A CB -0.478 17.750 19.000 -1.287 0.000 0.819 162 A HN 0.418 nan 8.150 nan 0.000 0.442 163 N N -0.580 118.020 118.700 -0.166 0.000 2.331 163 N HA -0.132 4.609 4.740 0.002 0.000 0.180 163 N C 1.895 177.437 175.510 0.054 0.000 1.019 163 N CA 1.259 54.294 53.050 -0.025 0.000 0.881 163 N CB -0.315 38.144 38.487 -0.046 0.000 0.972 163 N HN 0.790 nan 8.380 nan 0.000 0.435 164 Q N -0.192 119.651 119.800 0.071 0.000 2.046 164 Q HA -0.153 4.188 4.340 0.002 0.000 0.200 164 Q C 1.395 177.512 176.000 0.196 0.000 0.975 164 Q CA 1.183 57.060 55.803 0.124 0.000 0.836 164 Q CB -0.112 28.717 28.738 0.152 0.000 0.896 164 Q HN 0.250 nan 8.270 nan 0.000 0.428 165 Y N 1.209 121.522 120.300 0.022 0.000 2.207 165 Y HA -0.191 4.360 4.550 0.002 0.000 0.287 165 Y C 2.389 178.373 175.900 0.140 0.000 1.156 165 Y CA 1.570 59.699 58.100 0.049 0.000 1.182 165 Y CB -0.248 38.283 38.460 0.118 0.000 0.979 165 Y HN 0.138 nan 8.280 nan 0.000 0.521 166 K N -0.588 120.034 120.400 0.370 0.000 2.025 166 K HA -0.137 4.184 4.320 0.002 0.000 0.207 166 K C 2.283 178.972 176.600 0.148 0.000 1.049 166 K CA 1.559 58.033 56.287 0.310 0.000 0.933 166 K CB -0.178 32.449 32.500 0.212 0.000 0.714 166 K HN 0.119 nan 8.250 nan 0.000 0.438 167 S N 1.128 116.888 115.700 0.099 0.000 2.399 167 S HA -0.096 4.376 4.470 0.002 0.000 0.231 167 S C 1.122 175.743 174.600 0.035 0.000 1.022 167 S CA 1.161 59.392 58.200 0.052 0.000 0.983 167 S CB -0.113 63.109 63.200 0.037 0.000 0.803 167 S HN 0.378 nan 8.310 nan 0.000 0.480 168 E N 0.337 120.551 120.200 0.023 0.000 2.494 168 E HA 0.166 4.517 4.350 0.002 0.000 0.193 168 E C 1.046 177.642 176.600 -0.007 0.000 1.074 168 E CA 0.115 56.500 56.400 -0.025 0.000 0.867 168 E CB -0.109 29.523 29.700 -0.113 0.000 0.924 168 E HN 0.503 nan 8.360 nan 0.000 0.502 169 G N 2.756 111.585 108.800 0.048 0.000 2.305 169 G HA2 -0.333 3.628 3.960 0.002 0.000 0.287 169 G HA3 -0.333 3.628 3.960 0.002 0.000 0.287 169 G C -0.018 174.940 174.900 0.096 0.000 1.036 169 G CA 0.394 45.541 45.100 0.079 0.000 0.887 169 G HN 0.157 nan 8.290 nan 0.000 0.505 170 K N 0.057 120.504 120.400 0.079 0.000 2.298 170 K HA 0.126 4.448 4.320 0.002 0.000 0.280 170 K C 0.422 177.161 176.600 0.231 0.000 1.032 170 K CA -0.460 55.863 56.287 0.061 0.000 0.958 170 K CB 0.676 32.991 32.500 -0.309 0.000 0.978 170 K HN 0.329 nan 8.250 nan 0.000 0.472 171 N N 3.081 121.951 118.700 0.285 0.000 2.602 171 N HA 0.063 4.805 4.740 0.002 0.000 0.238 171 N C -1.090 174.582 175.510 0.269 0.000 1.084 171 N CA -0.340 52.876 53.050 0.276 0.000 0.952 171 N CB 0.571 39.171 38.487 0.188 0.000 1.244 171 N HN 0.137 nan 8.380 nan 0.000 0.512 172 V N 4.842 124.859 119.914 0.172 0.000 2.353 172 V HA 0.036 4.158 4.120 0.002 0.000 0.264 172 V C 1.513 177.631 176.094 0.039 0.000 1.049 172 V CA -0.350 61.941 62.300 -0.015 0.000 0.896 172 V CB 1.105 32.594 31.823 -0.558 0.000 1.025 172 V HN 0.484 nan 8.190 nan 0.000 0.475 173 V N 3.861 123.774 119.914 -0.002 0.000 2.295 173 V HA -0.066 4.055 4.120 0.002 0.000 0.246 173 V C 0.996 176.988 176.094 -0.169 0.000 1.049 173 V CA 1.850 64.112 62.300 -0.064 0.000 1.024 173 V CB -0.229 31.526 31.823 -0.113 0.000 0.648 173 V HN 0.964 nan 8.190 nan 0.000 0.447 174 S N -1.556 113.997 115.700 -0.246 0.000 2.550 174 S HA 0.808 5.279 4.470 0.002 0.000 0.270 174 S C -0.907 173.539 174.600 -0.257 0.000 1.145 174 S CA -0.163 57.762 58.200 -0.457 0.000 0.852 174 S CB 2.193 64.782 63.200 -1.019 0.000 1.119 174 S HN 0.733 nan 8.310 nan 0.000 0.465 175 A N 1.605 124.330 122.820 -0.158 0.000 2.375 175 A HA 0.732 5.053 4.320 0.002 0.000 0.291 175 A C -1.112 176.574 177.584 0.169 0.000 1.160 175 A CA -0.571 51.368 52.037 -0.163 0.000 0.747 175 A CB 0.874 19.527 19.000 -0.578 0.000 1.170 175 A HN 1.079 nan 8.150 nan 0.000 0.458 176 L N 1.868 123.161 121.223 0.116 0.000 2.289 176 L HA 0.700 5.041 4.340 0.002 0.000 0.285 176 L C -0.096 176.851 176.870 0.128 0.000 1.049 176 L CA -0.107 54.775 54.840 0.069 0.000 0.804 176 L CB 1.639 43.525 42.059 -0.288 0.000 1.195 176 L HN 0.752 nan 8.230 nan 0.000 0.428 177 Q N 4.434 124.336 119.800 0.170 0.000 2.316 177 Q HA 0.621 4.962 4.340 0.002 0.000 0.264 177 Q C -1.950 174.155 176.000 0.174 0.000 0.987 177 Q CA -0.165 55.785 55.803 0.245 0.000 0.852 177 Q CB 1.491 30.430 28.738 0.336 0.000 1.287 177 Q HN 0.744 nan 8.270 nan 0.000 0.448 178 L N 3.749 125.081 121.223 0.182 0.000 2.345 178 L HA 0.516 4.857 4.340 0.002 0.000 0.274 178 L C -1.005 175.928 176.870 0.105 0.000 0.999 178 L CA -0.619 54.289 54.840 0.113 0.000 0.849 178 L CB 1.622 43.737 42.059 0.094 0.000 1.220 178 L HN 0.623 nan 8.230 nan 0.000 0.422 179 D N 6.380 126.847 120.400 0.112 0.000 2.402 179 D HA 0.476 5.117 4.640 0.002 0.000 0.252 179 D C -0.512 175.880 176.300 0.153 0.000 1.294 179 D CA -0.198 53.886 54.000 0.139 0.000 0.948 179 D CB 1.080 42.035 40.800 0.258 0.000 1.202 179 D HN 0.431 nan 8.370 nan 0.000 0.561 180 M N 1.959 121.557 119.600 -0.004 0.000 4.035 180 M HA -0.172 4.309 4.480 0.002 0.000 0.157 180 M C -0.089 175.961 176.300 -0.416 0.000 1.530 180 M CA 0.594 55.835 55.300 -0.098 0.000 1.093 180 M CB -1.114 31.533 32.600 0.077 0.000 1.345 180 M HN 0.473 nan 8.290 nan 0.000 0.206 181 T N -2.818 111.456 114.554 -0.467 0.000 3.209 181 T HA 0.319 4.670 4.350 0.002 0.000 0.295 181 T C 0.346 174.803 174.700 -0.406 0.000 0.977 181 T CA 0.047 61.587 62.100 -0.932 0.000 0.922 181 T CB 0.140 68.439 68.868 -0.949 0.000 1.152 181 T HN 0.583 nan 8.240 nan 0.000 0.527 182 N N 0.794 119.444 118.700 -0.084 0.000 2.365 182 N HA 0.261 5.002 4.740 0.002 0.000 0.257 182 N C -1.534 174.094 175.510 0.197 0.000 1.287 182 N CA -0.603 52.517 53.050 0.118 0.000 0.882 182 N CB 0.462 38.987 38.487 0.063 0.000 1.250 182 N HN 0.580 nan 8.380 nan 0.000 0.507 183 Y N 0.410 120.741 120.300 0.051 0.000 2.333 183 Y HA 0.341 4.892 4.550 0.002 0.000 0.324 183 Y C -0.710 175.023 175.900 -0.279 0.000 1.033 183 Y CA -1.029 57.005 58.100 -0.109 0.000 1.224 183 Y CB 0.775 39.181 38.460 -0.090 0.000 1.120 183 Y HN -0.183 nan 8.280 nan 0.000 0.457 184 K N 4.242 124.026 120.400 -1.026 0.000 2.127 184 K HA 0.272 4.593 4.320 0.002 0.000 0.261 184 K C 0.917 177.055 176.600 -0.770 0.000 1.129 184 K CA 0.382 56.070 56.287 -0.999 0.000 0.993 184 K CB -0.092 31.817 32.500 -0.984 0.000 1.410 184 K HN 1.004 nan 8.250 nan 0.000 0.380 185 G N 1.262 109.757 108.800 -0.510 0.000 2.880 185 G HA2 -0.004 3.957 3.960 0.002 0.000 0.209 185 G HA3 -0.004 3.957 3.960 0.002 0.000 0.209 185 G C 0.017 174.852 174.900 -0.110 0.000 1.157 185 G CA -0.043 44.901 45.100 -0.258 0.000 0.779 185 G HN 0.492 nan 8.290 nan 0.000 0.539 186 S N -1.703 113.936 115.700 -0.101 0.000 2.745 186 S HA 0.627 5.099 4.470 0.002 0.000 0.306 186 S C 1.219 175.787 174.600 -0.054 0.000 1.137 186 S CA -0.005 58.173 58.200 -0.036 0.000 0.900 186 S CB 1.648 64.867 63.200 0.031 0.000 1.176 186 S HN 0.176 nan 8.310 nan 0.000 0.520 187 A N 0.063 122.869 122.820 -0.023 0.000 1.929 187 A HA 0.067 4.389 4.320 0.002 0.000 0.216 187 A C 0.752 178.327 177.584 -0.016 0.000 1.176 187 A CA 1.096 53.117 52.037 -0.027 0.000 0.628 187 A CB -0.519 18.471 19.000 -0.016 0.000 0.816 187 A HN 0.721 nan 8.150 nan 0.000 0.444 188 Q N 0.512 120.314 119.800 0.004 0.000 2.421 188 Q HA 0.195 4.536 4.340 0.002 0.000 0.255 188 Q C 0.127 176.151 176.000 0.039 0.000 1.013 188 Q CA 0.319 56.127 55.803 0.008 0.000 0.895 188 Q CB 0.596 29.345 28.738 0.018 0.000 1.271 188 Q HN 0.375 nan 8.270 nan 0.000 0.460 189 D N -0.059 120.358 120.400 0.029 0.000 2.213 189 D HA 0.026 4.667 4.640 0.002 0.000 0.205 189 D C -0.267 176.011 176.300 -0.037 0.000 0.961 189 D CA 0.826 54.865 54.000 0.065 0.000 0.853 189 D CB 0.622 41.409 40.800 -0.022 0.000 0.967 189 D HN 0.166 nan 8.370 nan 0.000 0.496 190 V N 1.125 120.965 119.914 -0.123 0.000 2.686 190 V HA 0.302 4.423 4.120 0.002 0.000 0.306 190 V C -0.453 175.498 176.094 -0.238 0.000 1.065 190 V CA -0.793 61.328 62.300 -0.298 0.000 0.894 190 V CB 3.000 34.446 31.823 -0.629 0.000 1.004 190 V HN -0.283 nan 8.190 nan 0.000 0.424 191 V N 4.826 124.621 119.914 -0.198 0.000 2.407 191 V HA 0.507 4.628 4.120 0.002 0.000 0.291 191 V C -0.722 175.247 176.094 -0.209 0.000 1.018 191 V CA -0.496 61.733 62.300 -0.119 0.000 0.842 191 V CB 1.516 33.416 31.823 0.128 0.000 0.996 191 V HN 0.674 nan 8.190 nan 0.000 0.426 192 F N 4.891 124.748 119.950 -0.156 0.000 2.420 192 F HA 0.442 4.970 4.527 0.002 0.000 0.352 192 F C 0.530 176.361 175.800 0.050 0.000 1.108 192 F CA -0.563 57.380 58.000 -0.094 0.000 1.162 192 F CB 0.760 39.631 39.000 -0.215 0.000 1.118 192 F HN 0.207 nan 8.300 nan 0.000 0.510 193 I N 2.931 123.600 120.570 0.164 0.000 2.441 193 I HA 0.027 4.198 4.170 0.002 0.000 0.287 193 I C 1.397 177.588 176.117 0.124 0.000 1.049 193 I CA 0.117 61.466 61.300 0.082 0.000 1.381 193 I CB 1.057 38.989 38.000 -0.114 0.000 1.409 193 I HN 0.737 nan 8.210 nan 0.000 0.523 194 T N 0.428 115.064 114.554 0.137 0.000 3.040 194 T HA 0.078 4.429 4.350 0.002 0.000 0.250 194 T C 0.279 175.004 174.700 0.042 0.000 1.058 194 T CA -0.389 61.781 62.100 0.116 0.000 0.988 194 T CB -0.168 68.776 68.868 0.128 0.000 0.993 194 T HN 0.575 nan 8.240 nan 0.000 0.519 195 D N 0.308 120.728 120.400 0.035 0.000 2.193 195 D HA 0.212 4.853 4.640 0.002 0.000 0.249 195 D C -0.324 176.023 176.300 0.079 0.000 1.034 195 D CA -1.100 52.896 54.000 -0.007 0.000 0.902 195 D CB 0.391 41.209 40.800 0.030 0.000 1.182 195 D HN 0.236 nan 8.370 nan 0.000 0.436 196 Y N -1.376 118.751 120.300 -0.287 0.000 4.272 196 Y HA -0.260 4.291 4.550 0.002 0.000 0.232 196 Y C 0.411 176.029 175.900 -0.471 0.000 1.149 196 Y CA 1.176 58.892 58.100 -0.640 0.000 1.961 196 Y CB -2.201 36.126 38.460 -0.223 0.000 1.611 196 Y HN 0.800 nan 8.280 nan 0.000 0.682 197 T N -4.095 110.359 114.554 -0.166 0.000 2.883 197 T HA 0.548 4.899 4.350 0.002 0.000 0.296 197 T C -0.956 173.868 174.700 0.207 0.000 1.117 197 T CA -0.818 61.369 62.100 0.145 0.000 1.006 197 T CB 2.676 71.620 68.868 0.127 0.000 1.191 197 T HN 0.055 nan 8.240 nan 0.000 0.508 198 D N 0.401 120.986 120.400 0.307 0.000 2.249 198 D HA 0.388 5.029 4.640 0.002 0.000 0.246 198 D C 1.575 177.991 176.300 0.194 0.000 1.114 198 D CA -0.053 54.114 54.000 0.278 0.000 0.854 198 D CB 1.327 42.334 40.800 0.344 0.000 1.132 198 D HN 0.604 nan 8.370 nan 0.000 0.461 199 S N 2.878 118.656 115.700 0.130 0.000 2.399 199 S HA -0.202 4.269 4.470 0.002 0.000 0.231 199 S C 1.460 176.109 174.600 0.082 0.000 1.022 199 S CA 1.022 59.267 58.200 0.073 0.000 0.983 199 S CB -0.323 62.898 63.200 0.034 0.000 0.803 199 S HN 0.591 nan 8.310 nan 0.000 0.480 200 N N 0.265 119.040 118.700 0.125 0.000 2.216 200 N HA 0.098 4.840 4.740 0.002 0.000 0.183 200 N C 1.403 177.056 175.510 0.238 0.000 1.017 200 N CA 1.144 54.278 53.050 0.140 0.000 0.861 200 N CB -0.279 38.279 38.487 0.118 0.000 0.986 200 N HN 0.402 nan 8.380 nan 0.000 0.428 201 F N 1.513 121.518 119.950 0.091 0.000 2.206 201 F HA 0.001 4.529 4.527 0.002 0.000 0.298 201 F C 2.091 177.969 175.800 0.129 0.000 1.090 201 F CA 1.123 59.204 58.000 0.134 0.000 1.323 201 F CB -0.847 38.227 39.000 0.124 0.000 1.028 201 F HN -0.091 nan 8.300 nan 0.000 0.492 202 T N 0.543 115.053 114.554 -0.074 0.000 2.777 202 T HA -0.161 4.190 4.350 0.002 0.000 0.266 202 T C 1.876 176.371 174.700 -0.342 0.000 1.040 202 T CA 1.418 63.339 62.100 -0.298 0.000 1.141 202 T CB -0.159 68.642 68.868 -0.111 0.000 0.868 202 T HN 0.209 nan 8.240 nan 0.000 0.444 203 Q N 0.042 119.771 119.800 -0.118 0.000 2.167 203 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 203 Q C 1.974 177.926 176.000 -0.080 0.000 0.970 203 Q CA 1.101 56.842 55.803 -0.102 0.000 0.855 203 Q CB -0.489 28.241 28.738 -0.013 0.000 0.911 203 Q HN 0.737 nan 8.270 nan 0.000 0.438 204 Y N 0.861 121.114 120.300 -0.078 0.000 2.242 204 Y HA -0.145 4.406 4.550 0.002 0.000 0.291 204 Y C 1.881 177.741 175.900 -0.067 0.000 1.137 204 Y CA 1.058 59.158 58.100 -0.001 0.000 1.181 204 Y CB -0.269 38.283 38.460 0.153 0.000 0.989 204 Y HN -0.001 nan 8.280 nan 0.000 0.527 205 L N -0.089 120.935 121.223 -0.332 0.000 2.093 205 L HA -0.189 4.152 4.340 0.002 0.000 0.208 205 L C 2.680 179.247 176.870 -0.504 0.000 1.085 205 L CA 1.844 56.417 54.840 -0.444 0.000 0.755 205 L CB -1.032 40.766 42.059 -0.434 0.000 0.904 205 L HN 0.415 nan 8.230 nan 0.000 0.435 206 T N -3.303 110.828 114.554 -0.704 0.000 2.833 206 T HA -0.227 4.124 4.350 0.002 0.000 0.269 206 T C 1.719 176.200 174.700 -0.364 0.000 1.054 206 T CA 1.054 62.693 62.100 -0.769 0.000 1.135 206 T CB -0.223 68.187 68.868 -0.764 0.000 0.869 206 T HN 0.392 nan 8.240 nan 0.000 0.466 207 Q N 0.408 120.043 119.800 -0.275 0.000 2.172 207 Q HA 0.162 4.503 4.340 0.002 0.000 0.200 207 Q C 2.435 178.321 176.000 -0.190 0.000 0.964 207 Q CA 0.925 56.624 55.803 -0.173 0.000 0.855 207 Q CB -0.300 28.353 28.738 -0.141 0.000 0.918 207 Q HN 0.513 nan 8.270 nan 0.000 0.444 208 L N 0.057 121.126 121.223 -0.257 0.000 2.141 208 L HA -0.139 4.202 4.340 0.002 0.000 0.209 208 L C 2.415 179.298 176.870 0.021 0.000 1.094 208 L CA 0.798 55.588 54.840 -0.084 0.000 0.763 208 L CB -0.215 41.788 42.059 -0.092 0.000 0.908 208 L HN 0.342 nan 8.230 nan 0.000 0.437 209 M N -0.866 118.704 119.600 -0.049 0.000 2.175 209 M HA -0.182 4.299 4.480 0.002 0.000 0.264 209 M C 1.685 178.019 176.300 0.057 0.000 1.063 209 M CA 1.425 56.738 55.300 0.023 0.000 1.119 209 M CB -0.591 32.008 32.600 -0.002 0.000 1.377 209 M HN 0.185 nan 8.290 nan 0.000 0.415 210 D N 0.414 120.835 120.400 0.035 0.000 2.117 210 D HA -0.178 4.463 4.640 0.002 0.000 0.197 210 D C 1.866 178.129 176.300 -0.062 0.000 0.987 210 D CA 1.431 55.450 54.000 0.032 0.000 0.829 210 D CB -0.170 40.645 40.800 0.024 0.000 0.961 210 D HN 0.363 nan 8.370 nan 0.000 0.460 211 E N -0.831 119.265 120.200 -0.173 0.000 2.086 211 E HA -0.103 4.248 4.350 0.002 0.000 0.190 211 E C 1.404 177.745 176.600 -0.430 0.000 0.975 211 E CA 0.975 57.149 56.400 -0.377 0.000 0.813 211 E CB -0.085 29.234 29.700 -0.636 0.000 0.768 211 E HN 0.308 nan 8.360 nan 0.000 0.457 212 Y N -0.779 119.505 120.300 -0.026 0.000 2.524 212 Y HA 0.351 4.902 4.550 0.001 0.000 0.270 212 Y C 0.521 176.411 175.900 -0.017 0.000 1.094 212 Y CA 0.195 58.281 58.100 -0.023 0.000 1.276 212 Y CB 0.665 39.107 38.460 -0.031 0.000 1.130 212 Y HN -0.097 nan 8.280 nan 0.000 0.536 213 L N 1.986 123.280 121.223 0.118 0.000 2.732 213 L HA 0.308 4.650 4.340 0.002 0.000 0.246 213 L C -1.844 175.056 176.870 0.050 0.000 1.407 213 L CA -1.158 53.722 54.840 0.066 0.000 0.861 213 L CB 1.096 43.176 42.059 0.036 0.000 1.161 213 L HN -0.126 nan 8.230 nan 0.000 0.510 214 P HA -0.187 nan 4.420 nan 0.000 0.216 214 P C 1.454 178.762 177.300 0.014 0.000 1.150 214 P CA 1.432 64.546 63.100 0.022 0.000 0.837 214 P CB 0.257 31.958 31.700 0.003 0.000 0.786 215 S N -1.201 114.505 115.700 0.010 0.000 2.481 215 S HA 0.001 4.472 4.470 0.002 0.000 0.231 215 S C 1.106 175.703 174.600 -0.006 0.000 0.996 215 S CA 0.115 58.315 58.200 -0.000 0.000 0.942 215 S CB -1.098 62.103 63.200 0.001 0.000 0.768 215 S HN 0.039 nan 8.310 nan 0.000 0.520 216 L N 2.142 123.367 121.223 0.004 0.000 2.421 216 L HA 0.474 4.815 4.340 0.002 0.000 0.263 216 L C 0.588 177.454 176.870 -0.007 0.000 1.122 216 L CA -0.542 54.297 54.840 -0.003 0.000 0.804 216 L CB 1.192 43.244 42.059 -0.011 0.000 1.150 216 L HN 0.264 nan 8.230 nan 0.000 0.457 217 T N -1.438 113.095 114.554 -0.034 0.000 2.887 217 T HA 0.670 5.022 4.350 0.002 0.000 0.288 217 T C -0.880 173.788 174.700 -0.054 0.000 1.021 217 T CA -0.630 61.397 62.100 -0.122 0.000 1.000 217 T CB 1.682 70.481 68.868 -0.115 0.000 1.034 217 T HN 0.468 nan 8.240 nan 0.000 0.467 218 Y N -0.601 119.679 120.300 -0.034 0.000 2.581 218 Y HA 0.902 5.453 4.550 0.002 0.000 0.345 218 Y C -0.045 175.803 175.900 -0.088 0.000 1.036 218 Y CA -1.329 56.722 58.100 -0.082 0.000 1.042 218 Y CB 1.199 39.649 38.460 -0.016 0.000 1.289 218 Y HN 1.034 nan 8.280 nan 0.000 0.471 219 G N 0.687 109.508 108.800 0.034 0.000 3.176 219 G HA2 0.737 4.698 3.960 0.002 0.000 0.272 219 G HA3 0.737 4.698 3.960 0.002 0.000 0.272 219 G C -2.205 172.540 174.900 -0.258 0.000 1.349 219 G CA -1.085 44.028 45.100 0.021 0.000 0.953 219 G HN 0.488 nan 8.290 nan 0.000 0.559 220 F N -0.928 119.169 119.950 0.245 0.000 2.613 220 F HA 0.705 5.234 4.527 0.002 0.000 0.314 220 F C -0.288 175.619 175.800 0.177 0.000 1.075 220 F CA -0.575 57.563 58.000 0.231 0.000 0.945 220 F CB 2.993 42.104 39.000 0.185 0.000 1.310 220 F HN 0.385 nan 8.300 nan 0.000 0.467 221 D N -0.902 119.700 120.400 0.335 0.000 2.713 221 D HA 0.469 5.110 4.640 0.002 0.000 0.306 221 D C -1.476 174.906 176.300 0.136 0.000 1.299 221 D CA -0.166 53.969 54.000 0.226 0.000 0.823 221 D CB 2.340 43.291 40.800 0.252 0.000 1.353 221 D HN 0.584 nan 8.370 nan 0.000 0.447 222 T N -2.463 112.112 114.554 0.035 0.000 2.906 222 T HA 0.454 4.805 4.350 0.002 0.000 0.295 222 T C 0.676 175.174 174.700 -0.337 0.000 1.061 222 T CA -0.495 61.557 62.100 -0.079 0.000 1.000 222 T CB 1.112 69.944 68.868 -0.060 0.000 1.103 222 T HN 0.414 nan 8.240 nan 0.000 0.486 223 c N 0.358 118.720 118.600 -0.397 0.000 2.519 223 c HA 0.595 5.166 4.570 0.002 0.000 0.281 223 c C 2.401 176.165 174.090 -0.544 0.000 1.331 223 c CA 0.976 56.844 56.329 -0.769 0.000 1.725 223 c CB -1.123 40.984 42.510 -0.672 0.000 2.079 223 c HN 1.371 nan 8.230 nan 0.000 0.496 224 G N -0.640 108.043 108.800 -0.194 0.000 2.179 224 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 224 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 224 G C -0.094 174.973 174.900 0.280 0.000 0.990 224 G CA 0.566 45.697 45.100 0.051 0.000 0.646 224 G HN 0.937 nan 8.290 nan 0.000 0.517 225 Y N -4.069 116.237 120.300 0.011 0.000 2.818 225 Y HA 0.735 5.286 4.550 0.002 0.000 0.341 225 Y C -0.066 175.679 175.900 -0.259 0.000 1.283 225 Y CA -1.553 56.549 58.100 0.004 0.000 1.075 225 Y CB 0.480 38.911 38.460 -0.049 0.000 1.370 225 Y HN 1.054 nan 8.280 nan 0.000 0.448 226 A N 0.807 123.273 122.820 -0.589 0.000 2.906 226 A HA 0.379 4.700 4.320 0.002 0.000 0.289 226 A C 0.987 178.216 177.584 -0.592 0.000 1.675 226 A CA 0.117 51.544 52.037 -1.017 0.000 1.372 226 A CB -1.636 16.838 19.000 -0.877 0.000 1.091 226 A HN 1.292 nan 8.150 nan 0.000 0.579 227 c N 0.361 118.529 118.600 -0.721 0.000 2.514 227 c HA 0.455 5.026 4.570 0.002 0.000 0.271 227 c C 1.102 175.064 174.090 -0.213 0.000 1.399 227 c CA 0.397 56.417 56.329 -0.516 0.000 1.765 227 c CB -1.348 40.740 42.510 -0.702 0.000 1.893 227 c HN 0.682 nan 8.230 nan 0.000 0.531 228 S N -0.704 114.856 115.700 -0.233 0.000 2.752 228 S HA 0.282 4.754 4.470 0.002 0.000 0.284 228 S C -0.175 174.278 174.600 -0.245 0.000 1.189 228 S CA -0.310 57.836 58.200 -0.091 0.000 0.835 228 S CB 0.917 64.238 63.200 0.202 0.000 1.192 228 S HN 0.341 nan 8.310 nan 0.000 0.506 229 D N 0.820 121.187 120.400 -0.055 0.000 2.221 229 D HA -0.155 4.486 4.640 0.002 0.000 0.204 229 D C 1.487 177.769 176.300 -0.030 0.000 0.982 229 D CA 1.982 55.897 54.000 -0.142 0.000 0.857 229 D CB -0.445 40.248 40.800 -0.179 0.000 0.934 229 D HN 0.801 nan 8.370 nan 0.000 0.475 230 H N 0.455 119.610 119.070 0.141 0.000 2.426 230 H HA 0.012 4.569 4.556 0.002 0.000 0.298 230 H C 1.994 177.473 175.328 0.251 0.000 1.107 230 H CA 1.545 57.749 56.048 0.260 0.000 1.298 230 H CB -0.386 29.493 29.762 0.195 0.000 1.377 230 H HN 0.095 nan 8.280 nan 0.000 0.519 231 A N 0.701 123.198 122.820 -0.538 0.000 2.019 231 A HA -0.160 4.161 4.320 0.002 0.000 0.219 231 A C 2.449 180.012 177.584 -0.034 0.000 1.164 231 A CA 1.479 53.361 52.037 -0.258 0.000 0.644 231 A CB -0.689 17.910 19.000 -0.668 0.000 0.805 231 A HN 0.501 nan 8.150 nan 0.000 0.449 232 S N -1.402 114.207 115.700 -0.151 0.000 2.368 232 S HA -0.158 4.314 4.470 0.002 0.000 0.224 232 S C 1.538 176.022 174.600 -0.193 0.000 1.029 232 S CA 1.235 59.286 58.200 -0.247 0.000 0.988 232 S CB -0.425 62.487 63.200 -0.480 0.000 0.838 232 S HN 0.829 nan 8.310 nan 0.000 0.462 233 W N 0.847 122.204 121.300 0.096 0.000 2.418 233 W HA -0.013 4.649 4.660 0.002 0.000 0.292 233 W C 2.444 179.130 176.519 0.277 0.000 1.213 233 W CA 0.982 58.464 57.345 0.228 0.000 1.283 233 W CB -0.559 29.031 29.460 0.217 0.000 1.119 233 W HN 0.457 nan 8.180 nan 0.000 0.542 234 H N 0.197 119.490 119.070 0.370 0.000 2.353 234 H HA -0.105 4.452 4.556 0.002 0.000 0.300 234 H C 1.628 177.056 175.328 0.168 0.000 1.090 234 H CA 2.327 58.545 56.048 0.283 0.000 1.327 234 H CB -0.443 29.500 29.762 0.302 0.000 1.383 234 H HN 0.115 nan 8.280 nan 0.000 0.508 235 N N -0.499 118.301 118.700 0.168 0.000 2.381 235 N HA -0.051 4.690 4.740 0.002 0.000 0.182 235 N C 1.447 176.930 175.510 -0.045 0.000 1.025 235 N CA 0.465 53.546 53.050 0.052 0.000 0.888 235 N CB 0.032 38.575 38.487 0.093 0.000 0.965 235 N HN 0.416 nan 8.380 nan 0.000 0.438 236 A N 0.348 123.150 122.820 -0.030 0.000 2.238 236 A HA 0.334 4.655 4.320 0.002 0.000 0.208 236 A C 1.469 178.886 177.584 -0.279 0.000 1.177 236 A CA 0.675 52.657 52.037 -0.093 0.000 0.804 236 A CB -0.186 18.825 19.000 0.017 0.000 0.823 236 A HN 0.303 nan 8.150 nan 0.000 0.482 237 G N -2.352 106.305 108.800 -0.239 0.000 2.130 237 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 237 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 237 G C -0.280 174.439 174.900 -0.300 0.000 0.999 237 G CA 0.161 45.075 45.100 -0.309 0.000 0.686 237 G HN 0.384 nan 8.290 nan 0.000 0.515 238 Y N -0.280 120.097 120.300 0.128 0.000 2.446 238 Y HA 0.582 5.134 4.550 0.002 0.000 0.338 238 Y C -2.104 173.911 175.900 0.192 0.000 1.055 238 Y CA -2.903 55.308 58.100 0.185 0.000 1.101 238 Y CB 1.600 40.260 38.460 0.333 0.000 1.221 238 Y HN -0.059 nan 8.280 nan 0.000 0.460 239 P HA 0.295 nan 4.420 nan 0.000 0.270 239 P C -1.059 176.457 177.300 0.359 0.000 1.242 239 P CA 0.097 63.362 63.100 0.276 0.000 0.768 239 P CB 0.543 32.307 31.700 0.107 0.000 0.820 240 A N 3.017 126.152 122.820 0.525 0.000 2.384 240 A HA 0.931 5.252 4.320 0.002 0.000 0.312 240 A C -1.009 176.887 177.584 0.520 0.000 1.113 240 A CA -0.616 51.755 52.037 0.557 0.000 0.779 240 A CB 1.753 21.084 19.000 0.551 0.000 1.307 240 A HN 0.516 nan 8.150 nan 0.000 0.436 241 A N 0.581 123.612 122.820 0.351 0.000 2.594 241 A HA 0.776 5.097 4.320 0.002 0.000 0.295 241 A C -1.009 176.580 177.584 0.008 0.000 1.071 241 A CA -0.183 51.869 52.037 0.026 0.000 0.685 241 A CB 1.334 20.012 19.000 -0.537 0.000 1.285 241 A HN 1.583 nan 8.150 nan 0.000 0.405 242 M N 2.776 122.347 119.600 -0.049 0.000 2.098 242 M HA 0.423 4.905 4.480 0.002 0.000 0.265 242 M C -2.972 173.327 176.300 -0.001 0.000 0.940 242 M CA -1.738 53.521 55.300 -0.068 0.000 1.007 242 M CB 2.191 34.598 32.600 -0.323 0.000 1.823 242 M HN 0.357 nan 8.290 nan 0.000 0.453 243 P HA 0.266 nan 4.420 nan 0.000 0.282 243 P C -1.479 175.923 177.300 0.170 0.000 1.262 243 P CA 0.015 63.025 63.100 -0.150 0.000 0.773 243 P CB 0.330 31.918 31.700 -0.187 0.000 0.879 244 F N 2.850 122.777 119.950 -0.038 0.000 2.507 244 F HA 0.237 4.766 4.527 0.002 0.000 0.327 244 F C 1.777 177.645 175.800 0.114 0.000 1.068 244 F CA -1.191 56.805 58.000 -0.007 0.000 0.965 244 F CB 1.639 40.640 39.000 0.001 0.000 1.192 244 F HN 0.447 nan 8.300 nan 0.000 0.476 245 E N 1.094 120.750 120.200 -0.906 0.000 2.209 245 E HA -0.019 4.333 4.350 0.002 0.000 0.196 245 E C 0.006 176.558 176.600 -0.081 0.000 0.993 245 E CA 1.212 57.340 56.400 -0.452 0.000 0.819 245 E CB -0.042 29.309 29.700 -0.582 0.000 0.745 245 E HN 0.497 nan 8.360 nan 0.000 0.477 246 S N -1.415 114.150 115.700 -0.225 0.000 2.694 246 S HA 0.376 4.848 4.470 0.002 0.000 0.273 246 S C -0.997 173.773 174.600 0.283 0.000 1.180 246 S CA -1.269 56.974 58.200 0.072 0.000 0.864 246 S CB 1.122 64.357 63.200 0.057 0.000 1.198 246 S HN -0.056 nan 8.310 nan 0.000 0.499 247 K N 0.377 120.928 120.400 0.251 0.000 2.319 247 K HA 0.330 4.651 4.320 0.002 0.000 0.265 247 K C 0.782 177.647 176.600 0.440 0.000 1.000 247 K CA -0.489 55.987 56.287 0.314 0.000 0.943 247 K CB -0.133 32.499 32.500 0.220 0.000 0.950 247 K HN 0.665 nan 8.250 nan 0.000 0.485 248 F N 2.910 123.052 119.950 0.319 0.000 2.120 248 F HA -0.272 4.257 4.527 0.002 0.000 0.300 248 F C 1.737 177.773 175.800 0.393 0.000 1.095 248 F CA 2.244 60.457 58.000 0.355 0.000 1.249 248 F CB -0.106 39.015 39.000 0.202 0.000 0.995 248 F HN 0.754 nan 8.300 nan 0.000 0.480 249 N N -1.373 117.521 118.700 0.324 0.000 2.459 249 N HA -0.140 4.601 4.740 0.002 0.000 0.181 249 N C 0.374 175.870 175.510 -0.024 0.000 1.046 249 N CA 1.070 54.200 53.050 0.133 0.000 0.904 249 N CB -0.310 38.271 38.487 0.157 0.000 0.964 249 N HN 0.233 nan 8.380 nan 0.000 0.444 250 D N 0.176 120.609 120.400 0.055 0.000 2.402 250 D HA 0.011 4.652 4.640 0.002 0.000 0.216 250 D C -0.024 176.319 176.300 0.071 0.000 1.128 250 D CA -0.288 53.728 54.000 0.028 0.000 0.833 250 D CB -0.244 40.602 40.800 0.077 0.000 0.971 250 D HN 0.474 nan 8.370 nan 0.000 0.503 251 Y N 0.621 120.966 120.300 0.075 0.000 2.426 251 Y HA 0.099 4.650 4.550 0.002 0.000 0.344 251 Y C 0.565 176.391 175.900 -0.123 0.000 1.256 251 Y CA -1.286 56.851 58.100 0.061 0.000 1.451 251 Y CB -0.183 38.349 38.460 0.120 0.000 1.342 251 Y HN -0.241 nan 8.280 nan 0.000 0.600 252 N N 4.030 122.655 118.700 -0.126 0.000 2.160 252 N HA -0.076 4.665 4.740 0.002 0.000 0.283 252 N C -1.785 173.517 175.510 -0.347 0.000 1.363 252 N CA -0.742 51.854 53.050 -0.757 0.000 0.848 252 N CB 0.520 38.705 38.487 -0.503 0.000 1.127 252 N HN 0.547 nan 8.380 nan 0.000 0.493 253 P HA -0.077 nan 4.420 nan 0.000 0.237 253 P C 0.059 177.268 177.300 -0.151 0.000 1.178 253 P CA 0.939 63.873 63.100 -0.276 0.000 0.766 253 P CB 0.276 31.831 31.700 -0.241 0.000 0.876 254 R N 0.080 120.481 120.500 -0.165 0.000 2.362 254 R HA 0.229 4.571 4.340 0.002 0.000 0.227 254 R C 1.163 177.438 176.300 -0.043 0.000 0.905 254 R CA -0.321 55.726 56.100 -0.088 0.000 1.067 254 R CB -0.358 29.887 30.300 -0.092 0.000 1.078 254 R HN 0.313 nan 8.270 nan 0.000 0.516 255 I N -1.090 119.447 120.570 -0.054 0.000 2.692 255 I HA -0.010 4.161 4.170 0.002 0.000 0.284 255 I C -0.029 176.099 176.117 0.017 0.000 1.159 255 I CA 0.261 61.531 61.300 -0.051 0.000 1.423 255 I CB -0.037 37.853 38.000 -0.183 0.000 1.380 255 I HN 0.403 nan 8.210 nan 0.000 0.580 256 H N 0.740 119.832 119.070 0.036 0.000 2.936 256 H HA -0.155 4.402 4.556 0.002 0.000 0.276 256 H C -0.119 175.222 175.328 0.022 0.000 1.216 256 H CA 0.473 56.541 56.048 0.033 0.000 1.132 256 H CB -1.747 28.038 29.762 0.039 0.000 1.303 256 H HN 1.022 nan 8.280 nan 0.000 0.370 257 T N -4.083 110.544 114.554 0.122 0.000 2.865 257 T HA 0.332 4.683 4.350 0.002 0.000 0.294 257 T C 1.378 176.102 174.700 0.041 0.000 1.119 257 T CA -0.250 61.890 62.100 0.065 0.000 1.007 257 T CB 1.919 70.812 68.868 0.042 0.000 1.225 257 T HN 0.147 nan 8.240 nan 0.000 0.515 258 T N -1.241 113.327 114.554 0.023 0.000 3.098 258 T HA -0.033 4.318 4.350 0.002 0.000 0.266 258 T C 1.204 175.909 174.700 0.010 0.000 1.145 258 T CA 0.595 62.703 62.100 0.012 0.000 1.092 258 T CB -0.302 68.569 68.868 0.006 0.000 0.908 258 T HN 0.511 nan 8.240 nan 0.000 0.526 259 Q N 1.071 120.876 119.800 0.009 0.000 2.360 259 Q HA 0.159 4.501 4.340 0.002 0.000 0.202 259 Q C 0.264 176.261 176.000 -0.004 0.000 0.915 259 Q CA 0.148 55.950 55.803 -0.000 0.000 0.943 259 Q CB -0.098 28.636 28.738 -0.007 0.000 1.064 259 Q HN 0.545 nan 8.270 nan 0.000 0.511 260 D N 2.434 122.838 120.400 0.006 0.000 2.489 260 D HA 0.008 4.649 4.640 0.002 0.000 0.237 260 D C -0.310 175.996 176.300 0.010 0.000 1.212 260 D CA 0.204 54.206 54.000 0.004 0.000 1.058 260 D CB 0.023 40.841 40.800 0.030 0.000 1.098 260 D HN 0.099 nan 8.370 nan 0.000 0.509 261 T N -0.647 113.909 114.554 0.004 0.000 2.940 261 T HA 0.252 4.603 4.350 0.002 0.000 0.288 261 T C 1.088 175.797 174.700 0.016 0.000 1.045 261 T CA -0.947 61.158 62.100 0.009 0.000 1.018 261 T CB 1.277 70.147 68.868 0.004 0.000 1.151 261 T HN 0.049 nan 8.240 nan 0.000 0.529 262 L N 1.471 122.704 121.223 0.017 0.000 2.046 262 L HA 0.181 4.522 4.340 0.002 0.000 0.208 262 L C 2.738 179.625 176.870 0.030 0.000 1.077 262 L CA 2.445 57.301 54.840 0.025 0.000 0.747 262 L CB -1.487 40.584 42.059 0.020 0.000 0.896 262 L HN 0.930 nan 8.230 nan 0.000 0.432 263 A N -0.569 122.264 122.820 0.021 0.000 1.978 263 A HA -0.199 4.123 4.320 0.002 0.000 0.220 263 A C 1.904 179.506 177.584 0.031 0.000 1.170 263 A CA 1.855 53.905 52.037 0.021 0.000 0.636 263 A CB -0.691 18.316 19.000 0.012 0.000 0.810 263 A HN 0.618 nan 8.150 nan 0.000 0.448 264 N N -0.575 118.144 118.700 0.032 0.000 2.398 264 N HA 0.034 4.775 4.740 0.002 0.000 0.188 264 N C 1.076 176.644 175.510 0.096 0.000 1.122 264 N CA 0.965 54.041 53.050 0.043 0.000 0.866 264 N CB 0.246 38.739 38.487 0.009 0.000 0.970 264 N HN 0.634 nan 8.380 nan 0.000 0.462 265 S N -0.489 115.276 115.700 0.109 0.000 3.064 265 S HA 0.163 4.634 4.470 0.002 0.000 0.170 265 S C -0.075 174.603 174.600 0.131 0.000 0.713 265 S CA -0.232 58.088 58.200 0.200 0.000 0.891 265 S CB 0.568 63.850 63.200 0.136 0.000 0.772 265 S HN 0.059 nan 8.310 nan 0.000 0.701 266 D N 2.062 122.511 120.400 0.083 0.000 2.330 266 D HA 0.380 5.021 4.640 0.002 0.000 0.249 266 D C -2.370 173.958 176.300 0.046 0.000 1.306 266 D CA -2.102 51.927 54.000 0.047 0.000 0.956 266 D CB 1.519 42.347 40.800 0.047 0.000 1.261 266 D HN -0.018 nan 8.370 nan 0.000 0.544 267 P HA -0.126 nan 4.420 nan 0.000 0.226 267 P C 1.110 178.428 177.300 0.029 0.000 1.146 267 P CA 1.012 64.130 63.100 0.030 0.000 0.773 267 P CB -0.015 31.698 31.700 0.022 0.000 0.772 268 T N -5.316 109.256 114.554 0.030 0.000 3.067 268 T HA 0.256 4.607 4.350 0.002 0.000 0.257 268 T C 1.618 176.342 174.700 0.041 0.000 1.105 268 T CA 0.735 62.853 62.100 0.030 0.000 1.104 268 T CB -1.039 67.844 68.868 0.024 0.000 0.925 268 T HN 0.206 nan 8.240 nan 0.000 0.498 269 G N 0.702 109.534 108.800 0.053 0.000 2.153 269 G HA2 -0.313 3.648 3.960 0.002 0.000 0.252 269 G HA3 -0.313 3.648 3.960 0.002 0.000 0.252 269 G C 0.994 175.940 174.900 0.077 0.000 0.994 269 G CA 0.608 45.748 45.100 0.065 0.000 0.698 269 G HN 0.546 nan 8.290 nan 0.000 0.521 270 S N -0.801 114.947 115.700 0.080 0.000 2.368 270 S HA -0.068 4.403 4.470 0.002 0.000 0.224 270 S C 1.848 176.531 174.600 0.139 0.000 1.029 270 S CA 1.642 59.894 58.200 0.086 0.000 0.988 270 S CB -0.256 62.984 63.200 0.066 0.000 0.838 270 S HN 0.720 nan 8.310 nan 0.000 0.462 271 H N 1.612 120.711 119.070 0.048 0.000 2.357 271 H HA 0.149 4.706 4.556 0.002 0.000 0.301 271 H C 2.107 177.563 175.328 0.214 0.000 1.082 271 H CA 1.459 57.567 56.048 0.100 0.000 1.342 271 H CB -0.584 29.213 29.762 0.058 0.000 1.389 271 H HN 0.318 nan 8.280 nan 0.000 0.511 272 A N 0.726 123.644 122.820 0.163 0.000 1.972 272 A HA -0.181 4.140 4.320 0.002 0.000 0.219 272 A C 2.295 179.965 177.584 0.144 0.000 1.169 272 A CA 1.694 53.804 52.037 0.121 0.000 0.635 272 A CB -0.550 18.491 19.000 0.068 0.000 0.810 272 A HN 0.469 nan 8.150 nan 0.000 0.446 273 K N 0.128 120.586 120.400 0.097 0.000 2.152 273 K HA -0.198 4.124 4.320 0.002 0.000 0.206 273 K C 1.852 178.470 176.600 0.030 0.000 1.048 273 K CA 1.709 58.033 56.287 0.062 0.000 0.933 273 K CB -0.150 32.377 32.500 0.045 0.000 0.721 273 K HN 0.534 nan 8.250 nan 0.000 0.447 274 K N -0.340 120.052 120.400 -0.012 0.000 2.026 274 K HA -0.123 4.198 4.320 0.002 0.000 0.208 274 K C 1.949 178.415 176.600 -0.225 0.000 1.048 274 K CA 1.673 57.862 56.287 -0.162 0.000 0.929 274 K CB -0.233 32.070 32.500 -0.329 0.000 0.713 274 K HN 0.079 nan 8.250 nan 0.000 0.439 275 F N 1.296 121.158 119.950 -0.146 0.000 2.293 275 F HA -0.128 4.400 4.527 0.002 0.000 0.300 275 F C 2.446 178.214 175.800 -0.054 0.000 1.086 275 F CA 1.041 58.968 58.000 -0.122 0.000 1.375 275 F CB -0.653 38.258 39.000 -0.147 0.000 1.045 275 F HN -0.010 nan 8.300 nan 0.000 0.516 276 T N -0.851 113.781 114.554 0.130 0.000 2.812 276 T HA -0.155 4.197 4.350 0.002 0.000 0.264 276 T C 1.898 176.626 174.700 0.047 0.000 1.042 276 T CA 1.115 63.268 62.100 0.088 0.000 1.140 276 T CB -0.226 68.684 68.868 0.070 0.000 0.870 276 T HN 0.308 nan 8.240 nan 0.000 0.445 277 Q N 0.219 120.027 119.800 0.013 0.000 2.119 277 Q HA 0.009 4.350 4.340 0.002 0.000 0.201 277 Q C 2.312 178.299 176.000 -0.021 0.000 0.972 277 Q CA 0.861 56.658 55.803 -0.010 0.000 0.847 277 Q CB -0.290 28.436 28.738 -0.020 0.000 0.903 277 Q HN 0.322 nan 8.270 nan 0.000 0.433 278 L N 0.374 121.578 121.223 -0.031 0.000 2.056 278 L HA -0.015 4.326 4.340 0.002 0.000 0.207 278 L C 2.092 178.996 176.870 0.057 0.000 1.078 278 L CA 2.180 57.008 54.840 -0.019 0.000 0.749 278 L CB -0.940 41.066 42.059 -0.089 0.000 0.901 278 L HN 0.139 nan 8.230 nan 0.000 0.433 279 G N -0.430 108.421 108.800 0.084 0.000 2.422 279 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 279 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 279 G C 1.567 176.583 174.900 0.195 0.000 1.146 279 G CA 0.988 46.191 45.100 0.171 0.000 0.769 279 G HN 0.406 nan 8.290 nan 0.000 0.547 280 L N 1.125 122.398 121.223 0.084 0.000 2.072 280 L HA 0.271 4.612 4.340 0.002 0.000 0.205 280 L C 3.037 179.876 176.870 -0.052 0.000 1.079 280 L CA 1.927 56.778 54.840 0.019 0.000 0.752 280 L CB -0.614 41.443 42.059 -0.004 0.000 0.906 280 L HN 0.213 nan 8.230 nan 0.000 0.436 281 A N -1.223 121.546 122.820 -0.085 0.000 1.902 281 A HA -0.282 4.039 4.320 0.002 0.000 0.217 281 A C 2.290 179.858 177.584 -0.026 0.000 1.181 281 A CA 1.778 53.682 52.037 -0.222 0.000 0.623 281 A CB -1.177 17.638 19.000 -0.308 0.000 0.818 281 A HN 0.647 nan 8.150 nan 0.000 0.443 282 Y N 0.753 121.047 120.300 -0.009 0.000 2.145 282 Y HA -0.092 4.459 4.550 0.002 0.000 0.286 282 Y C 2.564 178.515 175.900 0.087 0.000 1.145 282 Y CA 1.360 59.528 58.100 0.115 0.000 1.148 282 Y CB -0.707 37.855 38.460 0.171 0.000 0.981 282 Y HN 0.290 nan 8.280 nan 0.000 0.507 283 A N 0.801 123.553 122.820 -0.114 0.000 1.883 283 A HA -0.178 4.144 4.320 0.002 0.000 0.217 283 A C 2.354 179.807 177.584 -0.219 0.000 1.186 283 A CA 2.182 54.067 52.037 -0.253 0.000 0.624 283 A CB -1.222 17.734 19.000 -0.073 0.000 0.822 283 A HN 0.600 nan 8.150 nan 0.000 0.444 284 I N -0.612 119.811 120.570 -0.245 0.000 2.179 284 I HA -0.212 3.959 4.170 0.002 0.000 0.242 284 I C 2.611 178.697 176.117 -0.052 0.000 1.088 284 I CA 1.328 62.482 61.300 -0.244 0.000 1.357 284 I CB -0.351 37.444 38.000 -0.341 0.000 1.051 284 I HN 0.320 nan 8.210 nan 0.000 0.409 285 E N 0.369 120.542 120.200 -0.044 0.000 2.028 285 E HA -0.180 4.171 4.350 0.002 0.000 0.191 285 E C 2.236 178.861 176.600 0.043 0.000 0.988 285 E CA 1.297 57.731 56.400 0.058 0.000 0.799 285 E CB -0.192 29.619 29.700 0.186 0.000 0.755 285 E HN 0.371 nan 8.360 nan 0.000 0.447 286 M N -0.318 119.257 119.600 -0.042 0.000 2.319 286 M HA 0.001 4.482 4.480 0.002 0.000 0.265 286 M C 2.189 178.405 176.300 -0.139 0.000 1.068 286 M CA 0.987 56.204 55.300 -0.138 0.000 1.118 286 M CB -1.014 31.383 32.600 -0.339 0.000 1.395 286 M HN 0.083 nan 8.290 nan 0.000 0.435 287 G N -1.174 107.576 108.800 -0.084 0.000 2.511 287 G HA2 -0.058 3.904 3.960 0.002 0.000 0.217 287 G HA3 -0.058 3.904 3.960 0.002 0.000 0.217 287 G C 1.538 176.454 174.900 0.028 0.000 1.133 287 G CA 0.426 45.530 45.100 0.007 0.000 0.792 287 G HN 0.463 nan 8.290 nan 0.000 0.539 288 S N 0.029 115.766 115.700 0.061 0.000 2.548 288 S HA 0.513 4.984 4.470 0.002 0.000 0.215 288 S C 1.051 175.636 174.600 -0.024 0.000 0.976 288 S CA 0.196 58.409 58.200 0.022 0.000 0.908 288 S CB 0.367 63.603 63.200 0.060 0.000 0.781 288 S HN 0.567 nan 8.310 nan 0.000 0.519 289 A N 1.868 124.667 122.820 -0.036 0.000 2.306 289 A HA 0.713 5.034 4.320 0.002 0.000 0.330 289 A C 0.293 177.833 177.584 -0.074 0.000 1.146 289 A CA -0.549 51.460 52.037 -0.047 0.000 0.827 289 A CB 0.796 19.772 19.000 -0.041 0.000 1.178 289 A HN 0.276 nan 8.150 nan 0.000 0.490 290 T N -1.638 112.875 114.554 -0.068 0.000 2.906 290 T HA 0.792 5.143 4.350 0.002 0.000 0.295 290 T C 0.360 175.022 174.700 -0.063 0.000 1.075 290 T CA 0.105 62.159 62.100 -0.076 0.000 1.005 290 T CB 1.121 69.945 68.868 -0.075 0.000 1.136 290 T HN 2.656 nan 8.240 nan 0.000 0.498 291 G N 0.000 108.763 108.800 -0.062 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 45.072 45.100 -0.047 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925