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 2wcd_1_K DATA FIRST_RESID 8 DATA SEQUENCE KTVEVVKNAI ETADGALDLY NKYLDQVIPW QTFDETIKEL SRFKQEYSQA DATA SEQUENCE ASVLVGDIKT LLMDSQDKYF EATQTVYEWC GVATQLLAAY ILLFDEYNEK DATA SEQUENCE KASAQKDILI KVLDDGITKL NEAQKSLLVS SQSFNNASGK LLALDSQLTN DATA SEQUENCE DFSEKSSYFQ SQVDKIRKEA YAGAAAGVVA GPFGLIISYS IAAGVVEGKL DATA SEQUENCE IPELKNKLKS VQNFFTTLSN TVKQANKDID AAKLKLTTEI AAIGEIKTET DATA SEQUENCE ETTRFYVDYD DLMLSLLKEA AKKMINTCNE YQKRH 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.001 0.000 0.988 8 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 9 T N -0.531 114.022 114.554 -0.001 0.000 3.026 9 T HA 0.033 4.383 4.350 -0.001 0.000 0.245 9 T C 1.475 176.174 174.700 -0.002 0.000 1.004 9 T CA 0.593 62.692 62.100 -0.002 0.000 1.069 9 T CB 0.580 69.447 68.868 -0.002 0.000 1.005 9 T HN 0.041 nan 8.240 nan 0.000 0.472 10 V N 1.885 121.798 119.914 -0.002 0.000 2.871 10 V HA 0.046 4.166 4.120 -0.001 0.000 0.256 10 V C 2.278 178.371 176.094 -0.002 0.000 1.082 10 V CA 1.535 63.834 62.300 -0.002 0.000 1.105 10 V CB -0.246 31.576 31.823 -0.002 0.000 0.713 10 V HN 0.500 nan 8.190 nan 0.000 0.473 11 E N -0.385 119.814 120.200 -0.001 0.000 2.331 11 E HA -0.179 4.171 4.350 -0.001 0.000 0.199 11 E C 2.033 178.632 176.600 -0.001 0.000 1.008 11 E CA 1.408 57.807 56.400 -0.001 0.000 0.843 11 E CB 0.081 29.780 29.700 -0.001 0.000 0.761 11 E HN 0.556 nan 8.360 nan 0.000 0.507 12 V N 0.129 120.042 119.914 -0.002 0.000 2.307 12 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 12 V C 2.383 178.475 176.094 -0.003 0.000 1.045 12 V CA 1.386 63.685 62.300 -0.003 0.000 1.024 12 V CB -0.186 31.635 31.823 -0.003 0.000 0.651 12 V HN 0.195 nan 8.190 nan 0.000 0.449 13 V N 0.539 120.452 119.914 -0.003 0.000 2.255 13 V HA -0.359 3.760 4.120 -0.001 0.000 0.247 13 V C 2.395 178.487 176.094 -0.003 0.000 1.051 13 V CA 2.614 64.912 62.300 -0.003 0.000 1.018 13 V CB -0.878 30.942 31.823 -0.003 0.000 0.641 13 V HN 0.660 nan 8.190 nan 0.000 0.445 14 K N 0.895 121.294 120.400 -0.002 0.000 2.001 14 K HA -0.323 3.996 4.320 -0.001 0.000 0.214 14 K C 2.082 178.681 176.600 -0.000 0.000 1.050 14 K CA 2.523 58.810 56.287 -0.001 0.000 0.934 14 K CB -0.493 32.007 32.500 -0.000 0.000 0.718 14 K HN 0.408 nan 8.250 nan 0.000 0.443 15 N N 0.187 118.886 118.700 -0.001 0.000 2.094 15 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 15 N C 1.554 177.064 175.510 -0.001 0.000 1.023 15 N CA 1.788 54.838 53.050 -0.000 0.000 0.857 15 N CB -0.363 38.124 38.487 -0.001 0.000 1.013 15 N HN 0.426 nan 8.380 nan 0.000 0.426 16 A N -0.162 122.657 122.820 -0.002 0.000 1.929 16 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 16 A C 2.229 179.811 177.584 -0.003 0.000 1.176 16 A CA 0.807 52.841 52.037 -0.004 0.000 0.628 16 A CB -0.615 18.382 19.000 -0.006 0.000 0.816 16 A HN 0.289 nan 8.150 nan 0.000 0.444 17 I N 0.577 121.146 120.570 -0.003 0.000 2.163 17 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 17 I C 2.343 178.460 176.117 0.001 0.000 1.085 17 I CA 1.879 63.178 61.300 -0.002 0.000 1.347 17 I CB -0.347 37.652 38.000 -0.001 0.000 1.044 17 I HN 0.447 nan 8.210 nan 0.000 0.408 18 E N -1.010 119.191 120.200 0.002 0.000 2.106 18 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 18 E C 2.092 178.695 176.600 0.005 0.000 0.984 18 E CA 1.628 58.031 56.400 0.005 0.000 0.806 18 E CB -0.255 29.448 29.700 0.005 0.000 0.750 18 E HN 0.481 nan 8.360 nan 0.000 0.458 19 T N 1.185 115.741 114.554 0.003 0.000 2.684 19 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 19 T C 2.039 176.741 174.700 0.003 0.000 1.036 19 T CA 1.403 63.505 62.100 0.003 0.000 1.148 19 T CB -0.225 68.643 68.868 -0.001 0.000 0.863 19 T HN 0.259 nan 8.240 nan 0.000 0.436 20 A N 1.377 124.197 122.820 -0.001 0.000 1.972 20 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 20 A C 2.136 179.723 177.584 0.006 0.000 1.169 20 A CA 1.790 53.825 52.037 -0.004 0.000 0.635 20 A CB -0.660 18.335 19.000 -0.009 0.000 0.810 20 A HN 0.431 nan 8.150 nan 0.000 0.446 21 D N -0.118 120.288 120.400 0.010 0.000 2.095 21 D HA -0.096 4.544 4.640 -0.001 0.000 0.192 21 D C 2.136 178.452 176.300 0.028 0.000 0.990 21 D CA 1.871 55.882 54.000 0.018 0.000 0.836 21 D CB -0.817 39.992 40.800 0.015 0.000 0.979 21 D HN 0.274 nan 8.370 nan 0.000 0.447 22 G N 0.217 109.032 108.800 0.025 0.000 2.499 22 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.221 22 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.221 22 G C 1.599 176.525 174.900 0.043 0.000 1.109 22 G CA 1.543 46.662 45.100 0.032 0.000 0.749 22 G HN 0.480 nan 8.290 nan 0.000 0.568 23 A N 0.731 123.572 122.820 0.036 0.000 1.835 23 A HA 0.059 4.378 4.320 -0.001 0.000 0.215 23 A C 2.396 180.035 177.584 0.091 0.000 1.199 23 A CA 1.305 53.367 52.037 0.042 0.000 0.615 23 A CB -0.659 18.346 19.000 0.007 0.000 0.838 23 A HN 0.324 nan 8.150 nan 0.000 0.444 24 L N -0.412 120.861 121.223 0.083 0.000 1.991 24 L HA -0.344 3.996 4.340 -0.001 0.000 0.221 24 L C 2.405 179.387 176.870 0.186 0.000 1.079 24 L CA 2.136 57.070 54.840 0.157 0.000 0.778 24 L CB -0.887 41.234 42.059 0.104 0.000 0.893 24 L HN 0.426 nan 8.230 nan 0.000 0.437 25 D N -0.312 120.153 120.400 0.109 0.000 2.137 25 D HA -0.271 4.369 4.640 -0.001 0.000 0.189 25 D C 1.901 178.260 176.300 0.098 0.000 0.998 25 D CA 1.524 55.574 54.000 0.084 0.000 0.839 25 D CB -0.518 40.316 40.800 0.057 0.000 0.962 25 D HN 0.191 nan 8.370 nan 0.000 0.446 26 L N -0.240 121.046 121.223 0.105 0.000 2.081 26 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 26 L C 2.223 179.201 176.870 0.179 0.000 1.080 26 L CA 1.549 56.457 54.840 0.114 0.000 0.754 26 L CB -0.724 41.387 42.059 0.088 0.000 0.893 26 L HN 0.101 nan 8.230 nan 0.000 0.433 27 Y N 0.948 121.290 120.300 0.070 0.000 2.030 27 Y HA -0.339 4.211 4.550 -0.001 0.000 0.274 27 Y C 2.263 178.227 175.900 0.107 0.000 1.153 27 Y CA 2.341 60.498 58.100 0.094 0.000 1.115 27 Y CB -0.934 37.559 38.460 0.056 0.000 0.969 27 Y HN 0.450 nan 8.280 nan 0.000 0.488 28 N N 0.114 118.729 118.700 -0.142 0.000 2.025 28 N HA -0.234 4.506 4.740 -0.001 0.000 0.194 28 N C 1.915 177.358 175.510 -0.112 0.000 1.044 28 N CA 1.509 54.416 53.050 -0.238 0.000 0.851 28 N CB -0.412 38.021 38.487 -0.091 0.000 1.036 28 N HN 0.290 nan 8.380 nan 0.000 0.422 29 K N 0.123 120.519 120.400 -0.006 0.000 2.117 29 K HA -0.329 3.991 4.320 -0.001 0.000 0.215 29 K C 2.046 178.682 176.600 0.061 0.000 1.053 29 K CA 1.750 58.057 56.287 0.033 0.000 0.935 29 K CB -0.287 32.251 32.500 0.064 0.000 0.719 29 K HN 0.302 nan 8.250 nan 0.000 0.460 30 Y N 0.492 120.761 120.300 -0.051 0.000 2.206 30 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 30 Y C 1.908 177.758 175.900 -0.083 0.000 1.123 30 Y CA 1.081 59.157 58.100 -0.041 0.000 1.142 30 Y CB -0.519 37.938 38.460 -0.005 0.000 1.006 30 Y HN 0.103 nan 8.280 nan 0.000 0.518 31 L N 0.787 121.838 121.223 -0.287 0.000 2.081 31 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 31 L C 1.764 178.451 176.870 -0.306 0.000 1.080 31 L CA 2.234 56.826 54.840 -0.413 0.000 0.754 31 L CB -0.882 40.848 42.059 -0.549 0.000 0.893 31 L HN 0.232 nan 8.230 nan 0.000 0.433 32 D N -1.194 119.081 120.400 -0.208 0.000 2.103 32 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 32 D C 2.165 178.395 176.300 -0.116 0.000 0.978 32 D CA 1.063 54.993 54.000 -0.116 0.000 0.829 32 D CB -0.188 40.575 40.800 -0.060 0.000 0.981 32 D HN 0.478 nan 8.370 nan 0.000 0.464 33 Q N 0.258 119.981 119.800 -0.129 0.000 2.197 33 Q HA -0.114 4.226 4.340 -0.001 0.000 0.207 33 Q C 2.205 178.096 176.000 -0.182 0.000 0.984 33 Q CA 0.834 56.571 55.803 -0.110 0.000 0.869 33 Q CB 0.094 28.810 28.738 -0.037 0.000 0.906 33 Q HN 0.188 nan 8.270 nan 0.000 0.426 34 V N 0.323 120.038 119.914 -0.332 0.000 2.535 34 V HA -0.042 4.078 4.120 -0.001 0.000 0.246 34 V C 1.121 177.109 176.094 -0.177 0.000 1.045 34 V CA 0.963 63.067 62.300 -0.327 0.000 1.058 34 V CB 0.241 31.735 31.823 -0.549 0.000 0.689 34 V HN 0.205 nan 8.190 nan 0.000 0.461 35 I N 1.647 122.131 120.570 -0.142 0.000 2.464 35 I HA 0.279 4.449 4.170 -0.001 0.000 0.277 35 I C -2.509 173.621 176.117 0.022 0.000 1.040 35 I CA -1.707 59.565 61.300 -0.047 0.000 1.153 35 I CB 1.728 39.717 38.000 -0.017 0.000 1.274 35 I HN 0.114 nan 8.210 nan 0.000 0.469 36 P HA -0.053 nan 4.420 nan 0.000 0.232 36 P C 0.927 178.286 177.300 0.099 0.000 1.738 36 P CA 0.141 63.251 63.100 0.017 0.000 0.948 36 P CB -0.195 31.473 31.700 -0.053 0.000 1.943 37 W N 0.994 122.281 121.300 -0.022 0.000 2.363 37 W HA -0.197 4.462 4.660 -0.001 0.000 0.296 37 W C 1.719 178.302 176.519 0.107 0.000 1.212 37 W CA 1.452 58.828 57.345 0.052 0.000 1.260 37 W CB -0.291 29.171 29.460 0.002 0.000 1.131 37 W HN 0.187 nan 8.180 nan 0.000 0.530 38 Q N 0.084 120.023 119.800 0.233 0.000 1.985 38 Q HA -0.206 4.133 4.340 -0.001 0.000 0.207 38 Q C 2.160 178.189 176.000 0.048 0.000 0.996 38 Q CA 3.492 59.372 55.803 0.129 0.000 0.851 38 Q CB -0.943 27.845 28.738 0.083 0.000 0.921 38 Q HN -0.021 nan 8.270 nan 0.000 0.418 39 T N 0.306 114.871 114.554 0.018 0.000 2.746 39 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 39 T C 1.343 175.999 174.700 -0.073 0.000 1.039 39 T CA 1.291 63.369 62.100 -0.036 0.000 1.142 39 T CB -0.538 68.293 68.868 -0.061 0.000 0.866 39 T HN 0.390 nan 8.240 nan 0.000 0.444 40 F N 2.355 122.161 119.950 -0.239 0.000 2.051 40 F HA -0.133 4.394 4.527 -0.001 0.000 0.296 40 F C 2.248 177.857 175.800 -0.318 0.000 1.122 40 F CA 1.730 59.522 58.000 -0.346 0.000 1.201 40 F CB -0.487 38.174 39.000 -0.565 0.000 0.978 40 F HN 0.036 nan 8.300 nan 0.000 0.472 41 D N 0.375 120.597 120.400 -0.296 0.000 2.106 41 D HA -0.224 4.415 4.640 -0.001 0.000 0.191 41 D C 2.084 178.258 176.300 -0.210 0.000 0.997 41 D CA 1.950 55.788 54.000 -0.270 0.000 0.834 41 D CB -0.362 40.440 40.800 0.003 0.000 0.956 41 D HN 0.551 nan 8.370 nan 0.000 0.448 42 E N -0.550 119.587 120.200 -0.105 0.000 2.070 42 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 42 E C 2.105 178.671 176.600 -0.055 0.000 1.004 42 E CA 1.575 57.945 56.400 -0.051 0.000 0.805 42 E CB -0.290 29.404 29.700 -0.010 0.000 0.744 42 E HN 0.224 nan 8.360 nan 0.000 0.451 43 T N 0.701 115.183 114.554 -0.120 0.000 2.759 43 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 43 T C 1.774 176.414 174.700 -0.100 0.000 1.042 43 T CA 0.686 62.736 62.100 -0.084 0.000 1.140 43 T CB -0.038 68.682 68.868 -0.247 0.000 0.864 43 T HN 0.058 nan 8.240 nan 0.000 0.455 44 I N 0.750 121.144 120.570 -0.293 0.000 2.202 44 I HA -0.106 4.064 4.170 -0.001 0.000 0.242 44 I C 2.493 178.546 176.117 -0.106 0.000 1.091 44 I CA 1.521 62.661 61.300 -0.268 0.000 1.368 44 I CB -0.809 36.924 38.000 -0.444 0.000 1.058 44 I HN 0.311 nan 8.210 nan 0.000 0.410 45 K N 0.624 120.973 120.400 -0.086 0.000 1.987 45 K HA -0.283 4.037 4.320 -0.001 0.000 0.216 45 K C 1.989 178.589 176.600 0.001 0.000 1.051 45 K CA 2.192 58.461 56.287 -0.030 0.000 0.942 45 K CB -0.304 32.184 32.500 -0.020 0.000 0.722 45 K HN 0.207 nan 8.250 nan 0.000 0.444 46 E N 1.057 121.264 120.200 0.011 0.000 2.130 46 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 46 E C 1.644 178.260 176.600 0.026 0.000 0.998 46 E CA 1.578 57.972 56.400 -0.009 0.000 0.806 46 E CB -0.067 29.579 29.700 -0.090 0.000 0.738 46 E HN 0.283 nan 8.360 nan 0.000 0.459 47 L N -1.020 120.246 121.223 0.072 0.000 2.558 47 L HA 0.289 4.628 4.340 -0.001 0.000 0.225 47 L C 1.907 178.845 176.870 0.114 0.000 1.128 47 L CA 1.299 56.200 54.840 0.101 0.000 0.868 47 L CB -0.386 41.736 42.059 0.105 0.000 1.006 47 L HN 0.053 nan 8.230 nan 0.000 0.454 48 S N 0.365 116.104 115.700 0.064 0.000 2.377 48 S HA -0.125 4.345 4.470 -0.001 0.000 0.223 48 S C 2.188 176.825 174.600 0.063 0.000 1.030 48 S CA 0.875 59.100 58.200 0.042 0.000 0.970 48 S CB -0.345 62.856 63.200 0.002 0.000 0.830 48 S HN 0.663 nan 8.310 nan 0.000 0.473 49 R N -0.149 120.390 120.500 0.065 0.000 2.113 49 R HA -0.188 4.151 4.340 -0.001 0.000 0.244 49 R C 2.103 178.479 176.300 0.127 0.000 1.142 49 R CA 2.033 58.173 56.100 0.065 0.000 0.953 49 R CB -0.975 29.353 30.300 0.048 0.000 0.860 49 R HN 0.541 nan 8.270 nan 0.000 0.438 50 F N 1.783 121.761 119.950 0.047 0.000 2.027 50 F HA -0.301 4.225 4.527 -0.001 0.000 0.297 50 F C 2.534 178.418 175.800 0.140 0.000 1.129 50 F CA 2.462 60.536 58.000 0.124 0.000 1.195 50 F CB -0.364 38.691 39.000 0.092 0.000 0.960 50 F HN 0.008 nan 8.300 nan 0.000 0.485 51 K N -0.322 120.297 120.400 0.365 0.000 2.113 51 K HA -0.321 3.998 4.320 -0.001 0.000 0.208 51 K C 2.160 178.615 176.600 -0.241 0.000 1.047 51 K CA 1.879 58.121 56.287 -0.076 0.000 0.928 51 K CB -0.261 32.130 32.500 -0.181 0.000 0.716 51 K HN 0.426 nan 8.250 nan 0.000 0.446 52 Q N 1.031 120.782 119.800 -0.082 0.000 1.922 52 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 52 Q C 1.558 177.536 176.000 -0.037 0.000 0.979 52 Q CA 2.086 57.847 55.803 -0.071 0.000 0.841 52 Q CB -0.161 28.557 28.738 -0.035 0.000 0.903 52 Q HN 0.311 nan 8.270 nan 0.000 0.431 53 E N -0.859 119.329 120.200 -0.021 0.000 2.108 53 E HA -0.278 4.072 4.350 -0.001 0.000 0.203 53 E C 2.014 178.545 176.600 -0.115 0.000 1.022 53 E CA 1.795 58.155 56.400 -0.067 0.000 0.823 53 E CB -0.380 29.274 29.700 -0.076 0.000 0.744 53 E HN 0.461 nan 8.360 nan 0.000 0.456 54 Y N 0.402 120.620 120.300 -0.136 0.000 2.200 54 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 54 Y C 2.959 178.902 175.900 0.071 0.000 1.137 54 Y CA 1.237 59.303 58.100 -0.057 0.000 1.163 54 Y CB -0.333 38.067 38.460 -0.101 0.000 0.988 54 Y HN 0.007 nan 8.280 nan 0.000 0.518 55 S N 0.068 115.914 115.700 0.244 0.000 2.369 55 S HA -0.393 4.077 4.470 -0.001 0.000 0.225 55 S C 2.138 176.781 174.600 0.071 0.000 1.043 55 S CA 2.069 60.373 58.200 0.173 0.000 1.074 55 S CB -0.507 62.697 63.200 0.006 0.000 0.962 55 S HN 0.542 nan 8.310 nan 0.000 0.433 56 Q N 1.300 121.105 119.800 0.009 0.000 2.012 56 Q HA -0.145 4.194 4.340 -0.001 0.000 0.211 56 Q C 2.144 178.125 176.000 -0.032 0.000 1.009 56 Q CA 2.751 58.540 55.803 -0.023 0.000 0.866 56 Q CB -1.249 27.458 28.738 -0.050 0.000 0.945 56 Q HN 0.606 nan 8.270 nan 0.000 0.414 57 A N 0.540 123.317 122.820 -0.073 0.000 1.842 57 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 57 A C 2.404 179.966 177.584 -0.036 0.000 1.206 57 A CA 3.046 55.028 52.037 -0.090 0.000 0.630 57 A CB -1.772 17.113 19.000 -0.190 0.000 0.839 57 A HN 0.740 nan 8.150 nan 0.000 0.447 58 A N -1.028 121.792 122.820 -0.001 0.000 1.903 58 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 58 A C 2.467 180.060 177.584 0.014 0.000 1.191 58 A CA 2.626 54.673 52.037 0.017 0.000 0.638 58 A CB -1.261 17.767 19.000 0.047 0.000 0.823 58 A HN 0.522 nan 8.150 nan 0.000 0.451 59 S N -1.212 114.504 115.700 0.026 0.000 2.392 59 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 59 S C 1.942 176.544 174.600 0.004 0.000 1.041 59 S CA 1.615 59.826 58.200 0.018 0.000 1.100 59 S CB -0.806 62.405 63.200 0.019 0.000 1.029 59 S HN 0.473 nan 8.310 nan 0.000 0.424 60 V N 1.442 121.352 119.914 -0.006 0.000 2.392 60 V HA -0.150 3.970 4.120 -0.001 0.000 0.249 60 V C 2.115 178.202 176.094 -0.010 0.000 1.059 60 V CA 1.899 64.192 62.300 -0.011 0.000 1.051 60 V CB -0.377 31.434 31.823 -0.020 0.000 0.658 60 V HN 0.437 nan 8.190 nan 0.000 0.455 61 L N -0.565 120.651 121.223 -0.012 0.000 1.973 61 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 61 L C 2.422 179.294 176.870 0.003 0.000 1.073 61 L CA 2.217 57.053 54.840 -0.007 0.000 0.746 61 L CB -0.624 41.428 42.059 -0.010 0.000 0.891 61 L HN 0.134 nan 8.230 nan 0.000 0.433 62 V N 0.328 120.243 119.914 0.003 0.000 2.439 62 V HA -0.317 3.802 4.120 -0.001 0.000 0.253 62 V C 2.433 178.533 176.094 0.011 0.000 1.074 62 V CA 1.952 64.256 62.300 0.006 0.000 1.076 62 V CB -1.330 30.494 31.823 0.001 0.000 0.664 62 V HN 0.722 nan 8.190 nan 0.000 0.461 63 G N -0.933 107.871 108.800 0.006 0.000 2.394 63 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 63 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 63 G C 1.211 176.115 174.900 0.006 0.000 1.176 63 G CA 0.810 45.914 45.100 0.005 0.000 0.786 63 G HN 0.507 nan 8.290 nan 0.000 0.533 64 D N 1.054 121.455 120.400 0.002 0.000 2.104 64 D HA -0.130 4.509 4.640 -0.001 0.000 0.194 64 D C 2.609 178.914 176.300 0.009 0.000 0.994 64 D CA 0.561 54.558 54.000 -0.004 0.000 0.830 64 D CB -0.215 40.579 40.800 -0.010 0.000 0.959 64 D HN 0.207 nan 8.370 nan 0.000 0.452 65 I N 1.040 121.630 120.570 0.033 0.000 2.194 65 I HA -0.272 3.898 4.170 -0.001 0.000 0.246 65 I C 2.312 178.488 176.117 0.098 0.000 1.093 65 I CA 1.204 62.554 61.300 0.084 0.000 1.355 65 I CB -0.930 37.119 38.000 0.082 0.000 1.046 65 I HN 0.108 nan 8.210 nan 0.000 0.413 66 K N 0.727 121.161 120.400 0.056 0.000 1.985 66 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 66 K C 2.197 178.823 176.600 0.044 0.000 1.047 66 K CA 2.121 58.439 56.287 0.052 0.000 0.932 66 K CB -0.142 32.374 32.500 0.026 0.000 0.716 66 K HN 0.166 nan 8.250 nan 0.000 0.439 67 T N 1.896 116.460 114.554 0.017 0.000 2.592 67 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 67 T C 1.800 176.488 174.700 -0.019 0.000 1.060 67 T CA 1.945 64.043 62.100 -0.004 0.000 1.167 67 T CB -0.282 68.575 68.868 -0.019 0.000 0.863 67 T HN 0.100 nan 8.240 nan 0.000 0.431 68 L N 0.329 121.523 121.223 -0.048 0.000 2.013 68 L HA -0.075 4.264 4.340 -0.001 0.000 0.212 68 L C 2.441 179.262 176.870 -0.083 0.000 1.073 68 L CA 1.515 56.239 54.840 -0.193 0.000 0.753 68 L CB -0.782 41.083 42.059 -0.324 0.000 0.890 68 L HN 0.285 nan 8.230 nan 0.000 0.432 69 L N -1.802 119.559 121.223 0.231 0.000 1.989 69 L HA -0.293 4.046 4.340 -0.001 0.000 0.211 69 L C 2.584 179.564 176.870 0.183 0.000 1.071 69 L CA 1.594 56.654 54.840 0.367 0.000 0.749 69 L CB -0.438 41.758 42.059 0.229 0.000 0.890 69 L HN 0.298 nan 8.230 nan 0.000 0.431 70 M N -0.759 118.896 119.600 0.093 0.000 2.108 70 M HA -0.249 4.230 4.480 -0.001 0.000 0.261 70 M C 1.852 178.184 176.300 0.052 0.000 1.066 70 M CA 1.567 56.901 55.300 0.056 0.000 1.107 70 M CB -0.591 32.025 32.600 0.027 0.000 1.356 70 M HN 0.223 nan 8.290 nan 0.000 0.406 71 D N 0.063 120.477 120.400 0.024 0.000 2.106 71 D HA -0.170 4.469 4.640 -0.001 0.000 0.191 71 D C 2.061 178.391 176.300 0.050 0.000 0.997 71 D CA 1.802 55.806 54.000 0.006 0.000 0.834 71 D CB -0.431 40.331 40.800 -0.064 0.000 0.956 71 D HN 0.248 nan 8.370 nan 0.000 0.448 72 S N 0.017 115.761 115.700 0.073 0.000 2.359 72 S HA -0.317 4.153 4.470 -0.001 0.000 0.222 72 S C 1.928 176.646 174.600 0.197 0.000 1.038 72 S CA 2.448 60.748 58.200 0.167 0.000 1.051 72 S CB -0.399 63.005 63.200 0.341 0.000 0.944 72 S HN 0.164 nan 8.310 nan 0.000 0.433 73 Q N 1.459 121.360 119.800 0.169 0.000 2.047 73 Q HA -0.214 4.125 4.340 -0.001 0.000 0.211 73 Q C 1.534 177.680 176.000 0.243 0.000 1.005 73 Q CA 2.833 58.738 55.803 0.171 0.000 0.866 73 Q CB -1.195 27.600 28.738 0.095 0.000 0.938 73 Q HN 0.593 nan 8.270 nan 0.000 0.414 74 D N -0.237 120.268 120.400 0.175 0.000 2.104 74 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 74 D C 1.743 178.206 176.300 0.273 0.000 0.994 74 D CA 1.470 55.594 54.000 0.207 0.000 0.830 74 D CB -0.175 40.698 40.800 0.122 0.000 0.959 74 D HN 0.368 nan 8.370 nan 0.000 0.452 75 K N -0.606 119.915 120.400 0.203 0.000 2.147 75 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 75 K C 2.129 178.849 176.600 0.201 0.000 1.049 75 K CA 0.615 57.003 56.287 0.169 0.000 0.936 75 K CB -0.206 32.367 32.500 0.122 0.000 0.722 75 K HN 0.235 nan 8.250 nan 0.000 0.446 76 Y N 0.869 121.252 120.300 0.140 0.000 2.089 76 Y HA -0.298 4.252 4.550 -0.001 0.000 0.282 76 Y C 2.102 178.098 175.900 0.160 0.000 1.139 76 Y CA 1.577 59.761 58.100 0.141 0.000 1.123 76 Y CB -0.633 37.917 38.460 0.150 0.000 0.980 76 Y HN 0.037 nan 8.280 nan 0.000 0.493 77 F N 1.387 121.444 119.950 0.179 0.000 2.043 77 F HA -0.329 4.198 4.527 -0.001 0.000 0.297 77 F C 2.426 178.226 175.800 -0.001 0.000 1.118 77 F CA 2.546 60.589 58.000 0.071 0.000 1.202 77 F CB -1.116 37.943 39.000 0.098 0.000 0.965 77 F HN 0.309 nan 8.300 nan 0.000 0.482 78 E N 0.316 120.424 120.200 -0.152 0.000 2.045 78 E HA -0.351 3.998 4.350 -0.001 0.000 0.212 78 E C 2.304 178.759 176.600 -0.242 0.000 1.039 78 E CA 1.668 57.920 56.400 -0.246 0.000 0.860 78 E CB -0.706 28.992 29.700 -0.003 0.000 0.776 78 E HN 0.523 nan 8.360 nan 0.000 0.467 79 A N 0.348 123.082 122.820 -0.142 0.000 1.881 79 A HA -0.329 3.991 4.320 -0.001 0.000 0.219 79 A C 2.538 180.016 177.584 -0.177 0.000 1.215 79 A CA 3.757 55.710 52.037 -0.140 0.000 0.648 79 A CB -1.788 17.145 19.000 -0.112 0.000 0.832 79 A HN 0.659 nan 8.150 nan 0.000 0.455 80 T N -3.128 111.262 114.554 -0.273 0.000 2.684 80 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 80 T C 1.987 176.643 174.700 -0.075 0.000 1.036 80 T CA 1.635 63.628 62.100 -0.179 0.000 1.148 80 T CB -0.451 68.264 68.868 -0.255 0.000 0.863 80 T HN 0.410 nan 8.240 nan 0.000 0.436 81 Q N 0.836 120.489 119.800 -0.246 0.000 2.020 81 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 81 Q C 2.641 178.614 176.000 -0.044 0.000 0.982 81 Q CA 2.170 57.835 55.803 -0.230 0.000 0.838 81 Q CB -1.113 27.224 28.738 -0.667 0.000 0.899 81 Q HN 0.619 nan 8.270 nan 0.000 0.423 82 T N 0.902 115.394 114.554 -0.103 0.000 2.620 82 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 82 T C 1.976 176.713 174.700 0.060 0.000 1.044 82 T CA 1.902 63.987 62.100 -0.025 0.000 1.161 82 T CB -0.424 68.407 68.868 -0.061 0.000 0.862 82 T HN 0.091 nan 8.240 nan 0.000 0.438 83 V N 0.303 120.249 119.914 0.055 0.000 2.233 83 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 83 V C 1.971 178.205 176.094 0.234 0.000 1.050 83 V CA 2.098 64.471 62.300 0.121 0.000 1.010 83 V CB -0.852 30.995 31.823 0.039 0.000 0.637 83 V HN 0.567 nan 8.190 nan 0.000 0.444 84 Y N 1.151 121.526 120.300 0.125 0.000 2.228 84 Y HA -0.304 4.246 4.550 -0.001 0.000 0.285 84 Y C 2.420 178.370 175.900 0.083 0.000 1.178 84 Y CA 2.247 60.428 58.100 0.135 0.000 1.202 84 Y CB -0.147 38.380 38.460 0.112 0.000 0.974 84 Y HN 0.425 nan 8.280 nan 0.000 0.527 85 E N -1.132 119.157 120.200 0.148 0.000 2.028 85 E HA -0.239 4.111 4.350 -0.001 0.000 0.190 85 E C 1.873 178.474 176.600 0.003 0.000 0.984 85 E CA 1.305 57.733 56.400 0.047 0.000 0.800 85 E CB -0.681 29.085 29.700 0.110 0.000 0.758 85 E HN 0.705 nan 8.360 nan 0.000 0.448 86 W N 1.172 122.425 121.300 -0.078 0.000 2.379 86 W HA -0.200 4.460 4.660 -0.001 0.000 0.307 86 W C 2.274 178.729 176.519 -0.107 0.000 1.200 86 W CA 0.892 58.186 57.345 -0.085 0.000 1.297 86 W CB -0.653 28.761 29.460 -0.076 0.000 1.140 86 W HN 0.051 nan 8.180 nan 0.000 0.507 87 C N 1.473 120.728 119.300 -0.075 0.000 2.399 87 C HA -0.070 4.390 4.460 -0.001 0.000 0.296 87 C C 2.620 177.318 174.990 -0.486 0.000 1.415 87 C CA 1.713 60.495 59.018 -0.393 0.000 1.798 87 C CB -1.845 25.890 27.740 -0.008 0.000 1.802 87 C HN 0.590 nan 8.230 nan 0.000 0.549 88 G N -1.313 107.224 108.800 -0.438 0.000 2.645 88 G HA2 0.025 3.984 3.960 -0.001 0.000 0.207 88 G HA3 0.025 3.984 3.960 -0.001 0.000 0.207 88 G C 1.621 176.322 174.900 -0.333 0.000 1.145 88 G CA 0.809 45.675 45.100 -0.390 0.000 0.831 88 G HN 0.421 nan 8.290 nan 0.000 0.563 89 V N 1.737 121.453 119.914 -0.330 0.000 2.343 89 V HA -0.029 4.091 4.120 -0.001 0.000 0.247 89 V C 2.973 178.860 176.094 -0.345 0.000 1.051 89 V CA 2.630 64.769 62.300 -0.267 0.000 1.036 89 V CB -0.685 31.020 31.823 -0.197 0.000 0.654 89 V HN 0.405 nan 8.190 nan 0.000 0.451 90 A N -0.066 122.387 122.820 -0.612 0.000 1.859 90 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 90 A C 2.399 179.760 177.584 -0.373 0.000 1.198 90 A CA 3.199 54.847 52.037 -0.648 0.000 0.629 90 A CB -1.635 16.576 19.000 -1.315 0.000 0.830 90 A HN 0.587 nan 8.150 nan 0.000 0.446 91 T N 0.172 114.517 114.554 -0.349 0.000 2.665 91 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 91 T C 2.051 176.673 174.700 -0.130 0.000 1.035 91 T CA 1.815 63.796 62.100 -0.199 0.000 1.151 91 T CB -0.403 68.365 68.868 -0.166 0.000 0.862 91 T HN 0.609 nan 8.240 nan 0.000 0.438 92 Q N 0.299 120.017 119.800 -0.137 0.000 2.077 92 Q HA -0.099 4.240 4.340 -0.001 0.000 0.206 92 Q C 2.473 178.438 176.000 -0.058 0.000 0.989 92 Q CA 1.281 57.032 55.803 -0.087 0.000 0.853 92 Q CB -0.450 28.233 28.738 -0.091 0.000 0.907 92 Q HN 0.498 nan 8.270 nan 0.000 0.418 93 L N 0.039 121.215 121.223 -0.078 0.000 2.044 93 L HA -0.169 4.171 4.340 -0.001 0.000 0.205 93 L C 2.320 179.203 176.870 0.023 0.000 1.075 93 L CA 0.543 55.362 54.840 -0.034 0.000 0.747 93 L CB -0.495 41.525 42.059 -0.065 0.000 0.903 93 L HN 0.272 nan 8.230 nan 0.000 0.435 94 L N 0.212 121.437 121.223 0.003 0.000 2.079 94 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 94 L C 2.885 179.821 176.870 0.110 0.000 1.081 94 L CA 2.144 57.041 54.840 0.096 0.000 0.752 94 L CB -1.815 40.271 42.059 0.045 0.000 0.896 94 L HN 0.228 nan 8.230 nan 0.000 0.433 95 A N -0.334 122.505 122.820 0.031 0.000 1.902 95 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 95 A C 2.551 180.146 177.584 0.018 0.000 1.181 95 A CA 1.809 53.852 52.037 0.010 0.000 0.623 95 A CB -0.627 18.365 19.000 -0.013 0.000 0.818 95 A HN 0.392 nan 8.150 nan 0.000 0.443 96 A N -1.031 121.812 122.820 0.039 0.000 1.877 96 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 96 A C 2.163 179.813 177.584 0.111 0.000 1.186 96 A CA 1.785 53.857 52.037 0.057 0.000 0.620 96 A CB -0.976 18.058 19.000 0.057 0.000 0.822 96 A HN 0.892 nan 8.150 nan 0.000 0.443 97 Y N 0.813 121.129 120.300 0.027 0.000 2.165 97 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 97 Y C 1.894 177.842 175.900 0.081 0.000 1.155 97 Y CA 1.627 59.746 58.100 0.033 0.000 1.164 97 Y CB -0.291 38.131 38.460 -0.063 0.000 0.978 97 Y HN 0.235 nan 8.280 nan 0.000 0.513 98 I N 0.128 120.484 120.570 -0.357 0.000 2.361 98 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 98 I C 2.351 178.352 176.117 -0.194 0.000 1.133 98 I CA 1.281 62.336 61.300 -0.408 0.000 1.413 98 I CB -1.302 36.592 38.000 -0.178 0.000 1.073 98 I HN 0.436 nan 8.210 nan 0.000 0.424 99 L N 0.618 121.790 121.223 -0.084 0.000 2.034 99 L HA -0.045 4.294 4.340 -0.001 0.000 0.203 99 L C 2.284 179.139 176.870 -0.025 0.000 1.074 99 L CA 1.570 56.385 54.840 -0.042 0.000 0.748 99 L CB -0.490 41.557 42.059 -0.020 0.000 0.905 99 L HN 0.030 nan 8.230 nan 0.000 0.439 100 L N -1.147 120.097 121.223 0.034 0.000 2.353 100 L HA -0.132 4.207 4.340 -0.001 0.000 0.220 100 L C 0.800 177.560 176.870 -0.184 0.000 1.133 100 L CA 1.003 55.834 54.840 -0.014 0.000 0.798 100 L CB -0.367 41.744 42.059 0.087 0.000 0.922 100 L HN 0.247 nan 8.230 nan 0.000 0.445 101 F N -0.916 118.942 119.950 -0.153 0.000 2.963 101 F HA 0.098 4.624 4.527 -0.001 0.000 0.321 101 F C 1.376 177.094 175.800 -0.136 0.000 1.234 101 F CA -0.483 57.422 58.000 -0.157 0.000 1.296 101 F CB 0.070 38.968 39.000 -0.170 0.000 0.981 101 F HN -0.087 nan 8.300 nan 0.000 0.507 102 D N 1.189 121.575 120.400 -0.024 0.000 2.088 102 D HA -0.134 4.506 4.640 -0.001 0.000 0.191 102 D C 0.374 176.678 176.300 0.007 0.000 0.992 102 D CA 1.483 55.470 54.000 -0.021 0.000 0.831 102 D CB 0.275 41.053 40.800 -0.037 0.000 0.973 102 D HN 0.358 nan 8.370 nan 0.000 0.447 103 E N -0.737 119.449 120.200 -0.022 0.000 2.166 103 E HA 0.122 4.471 4.350 -0.001 0.000 0.275 103 E C -0.813 175.775 176.600 -0.019 0.000 0.941 103 E CA -0.822 55.585 56.400 0.010 0.000 0.784 103 E CB 1.332 31.027 29.700 -0.008 0.000 1.115 103 E HN 0.175 nan 8.360 nan 0.000 0.399 104 Y N 3.383 123.664 120.300 -0.031 0.000 2.865 104 Y HA -0.159 4.390 4.550 -0.001 0.000 0.338 104 Y C 0.200 175.962 175.900 -0.230 0.000 1.269 104 Y CA 0.532 58.614 58.100 -0.028 0.000 1.585 104 Y CB 0.234 38.743 38.460 0.082 0.000 1.224 104 Y HN 0.439 nan 8.280 nan 0.000 0.554 105 N N 6.157 124.300 118.700 -0.928 0.000 2.527 105 N HA 0.009 4.748 4.740 -0.001 0.000 0.236 105 N C 0.696 175.972 175.510 -0.390 0.000 0.999 105 N CA -0.068 52.574 53.050 -0.680 0.000 0.935 105 N CB 0.649 38.545 38.487 -0.985 0.000 1.132 105 N HN 0.940 nan 8.380 nan 0.000 0.511 106 E N 2.674 122.900 120.200 0.044 0.000 2.204 106 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 106 E C 0.542 177.229 176.600 0.144 0.000 0.990 106 E CA 0.975 57.544 56.400 0.282 0.000 0.821 106 E CB 0.434 30.279 29.700 0.241 0.000 0.750 106 E HN 0.387 nan 8.360 nan 0.000 0.477 107 K N 0.611 121.035 120.400 0.040 0.000 2.067 107 K HA -0.009 4.310 4.320 -0.001 0.000 0.203 107 K C 1.926 178.556 176.600 0.050 0.000 1.048 107 K CA 0.848 57.159 56.287 0.040 0.000 0.954 107 K CB -0.155 32.351 32.500 0.011 0.000 0.737 107 K HN 0.056 nan 8.250 nan 0.000 0.444 108 K N 1.022 121.436 120.400 0.023 0.000 2.486 108 K HA 0.102 4.421 4.320 -0.001 0.000 0.194 108 K C 1.916 178.655 176.600 0.233 0.000 1.033 108 K CA 0.465 56.809 56.287 0.094 0.000 1.004 108 K CB 0.053 32.592 32.500 0.065 0.000 0.798 108 K HN 0.060 nan 8.250 nan 0.000 0.495 109 A N 1.999 124.961 122.820 0.236 0.000 1.892 109 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 109 A C 2.323 179.988 177.584 0.134 0.000 1.188 109 A CA 2.475 54.675 52.037 0.272 0.000 0.631 109 A CB -0.740 18.400 19.000 0.233 0.000 0.822 109 A HN 0.427 nan 8.150 nan 0.000 0.447 110 S N 0.080 115.849 115.700 0.115 0.000 2.368 110 S HA 0.055 4.524 4.470 -0.001 0.000 0.224 110 S C 2.125 176.746 174.600 0.035 0.000 1.029 110 S CA 1.437 59.678 58.200 0.067 0.000 0.988 110 S CB -0.791 62.447 63.200 0.063 0.000 0.838 110 S HN 0.954 nan 8.310 nan 0.000 0.462 111 A N 1.898 124.747 122.820 0.048 0.000 1.845 111 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 111 A C 2.345 179.931 177.584 0.003 0.000 1.195 111 A CA 2.001 54.055 52.037 0.029 0.000 0.616 111 A CB -1.375 17.652 19.000 0.044 0.000 0.832 111 A HN 0.532 nan 8.150 nan 0.000 0.443 112 Q N -0.033 119.779 119.800 0.020 0.000 2.156 112 Q HA -0.258 4.082 4.340 -0.001 0.000 0.211 112 Q C 2.097 177.999 176.000 -0.163 0.000 0.995 112 Q CA 2.532 58.296 55.803 -0.066 0.000 0.877 112 Q CB -0.263 28.367 28.738 -0.179 0.000 0.920 112 Q HN 0.563 nan 8.270 nan 0.000 0.416 113 K N -0.068 120.246 120.400 -0.144 0.000 1.985 113 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 113 K C 1.619 178.157 176.600 -0.103 0.000 1.047 113 K CA 1.901 58.103 56.287 -0.141 0.000 0.932 113 K CB -0.473 31.980 32.500 -0.077 0.000 0.716 113 K HN 0.282 nan 8.250 nan 0.000 0.439 114 D N 0.887 121.250 120.400 -0.061 0.000 2.116 114 D HA -0.163 4.476 4.640 -0.001 0.000 0.193 114 D C 2.052 178.321 176.300 -0.052 0.000 0.998 114 D CA 1.128 55.100 54.000 -0.047 0.000 0.836 114 D CB -0.274 40.511 40.800 -0.025 0.000 0.951 114 D HN 0.263 nan 8.370 nan 0.000 0.449 115 I N 0.474 121.014 120.570 -0.051 0.000 2.099 115 I HA -0.269 3.901 4.170 -0.001 0.000 0.239 115 I C 2.531 178.607 176.117 -0.068 0.000 1.066 115 I CA 0.775 62.047 61.300 -0.046 0.000 1.324 115 I CB -0.301 37.678 38.000 -0.035 0.000 1.037 115 I HN 0.025 nan 8.210 nan 0.000 0.401 116 L N 0.438 121.587 121.223 -0.125 0.000 2.064 116 L HA -0.303 4.037 4.340 -0.001 0.000 0.216 116 L C 2.538 179.350 176.870 -0.096 0.000 1.077 116 L CA 1.747 56.493 54.840 -0.157 0.000 0.766 116 L CB -0.547 41.337 42.059 -0.291 0.000 0.890 116 L HN 0.318 nan 8.230 nan 0.000 0.435 117 I N -0.485 120.030 120.570 -0.091 0.000 2.113 117 I HA -0.336 3.833 4.170 -0.001 0.000 0.238 117 I C 2.688 178.779 176.117 -0.044 0.000 1.070 117 I CA 1.360 62.614 61.300 -0.076 0.000 1.332 117 I CB -0.354 37.597 38.000 -0.081 0.000 1.044 117 I HN 0.237 nan 8.210 nan 0.000 0.402 118 K N 0.800 121.182 120.400 -0.031 0.000 1.987 118 K HA -0.261 4.058 4.320 -0.001 0.000 0.216 118 K C 2.190 178.813 176.600 0.038 0.000 1.051 118 K CA 2.260 58.542 56.287 -0.007 0.000 0.942 118 K CB -0.476 32.021 32.500 -0.004 0.000 0.722 118 K HN 0.131 nan 8.250 nan 0.000 0.444 119 V N 1.666 121.617 119.914 0.062 0.000 2.282 119 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 119 V C 2.170 178.444 176.094 0.301 0.000 1.057 119 V CA 1.851 64.251 62.300 0.167 0.000 1.032 119 V CB -0.252 31.615 31.823 0.072 0.000 0.645 119 V HN 0.364 nan 8.190 nan 0.000 0.447 120 L N -0.562 120.756 121.223 0.158 0.000 1.961 120 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 120 L C 2.505 179.392 176.870 0.029 0.000 1.072 120 L CA 2.272 57.202 54.840 0.149 0.000 0.749 120 L CB -1.121 40.965 42.059 0.046 0.000 0.889 120 L HN 0.307 nan 8.230 nan 0.000 0.432 121 D N 0.039 120.423 120.400 -0.028 0.000 2.157 121 D HA -0.253 4.386 4.640 -0.001 0.000 0.191 121 D C 1.710 177.945 176.300 -0.108 0.000 1.004 121 D CA 1.701 55.653 54.000 -0.081 0.000 0.854 121 D CB -0.231 40.523 40.800 -0.076 0.000 0.936 121 D HN 0.311 nan 8.370 nan 0.000 0.446 122 D N -0.503 119.860 120.400 -0.062 0.000 2.077 122 D HA -0.093 4.546 4.640 -0.001 0.000 0.193 122 D C 2.218 178.310 176.300 -0.347 0.000 0.989 122 D CA 2.039 55.978 54.000 -0.101 0.000 0.831 122 D CB -0.770 40.052 40.800 0.036 0.000 0.979 122 D HN 0.208 nan 8.370 nan 0.000 0.449 123 G N 0.771 109.184 108.800 -0.646 0.000 2.469 123 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 123 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 123 G C 1.930 176.197 174.900 -1.055 0.000 1.136 123 G CA 0.954 44.914 45.100 -1.900 0.000 0.759 123 G HN 0.409 nan 8.290 nan 0.000 0.562 124 I N 0.703 120.926 120.570 -0.579 0.000 2.151 124 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 124 I C 2.965 178.902 176.117 -0.300 0.000 1.080 124 I CA 1.725 62.811 61.300 -0.358 0.000 1.339 124 I CB -0.721 37.158 38.000 -0.201 0.000 1.039 124 I HN 0.150 nan 8.210 nan 0.000 0.409 125 T N 0.644 115.037 114.554 -0.268 0.000 2.701 125 T HA -0.153 4.196 4.350 -0.001 0.000 0.263 125 T C 1.937 176.502 174.700 -0.226 0.000 1.040 125 T CA 1.169 63.148 62.100 -0.202 0.000 1.147 125 T CB -0.141 68.634 68.868 -0.155 0.000 0.865 125 T HN 0.271 nan 8.240 nan 0.000 0.426 126 K N 0.759 120.984 120.400 -0.293 0.000 2.044 126 K HA -0.059 4.260 4.320 -0.001 0.000 0.210 126 K C 2.306 178.745 176.600 -0.268 0.000 1.049 126 K CA 1.168 57.295 56.287 -0.267 0.000 0.927 126 K CB -0.472 31.839 32.500 -0.316 0.000 0.713 126 K HN 0.282 nan 8.250 nan 0.000 0.443 127 L N 1.122 122.117 121.223 -0.380 0.000 2.012 127 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 127 L C 2.417 179.165 176.870 -0.203 0.000 1.073 127 L CA 1.142 55.795 54.840 -0.311 0.000 0.748 127 L CB -0.626 41.199 42.059 -0.389 0.000 0.891 127 L HN 0.316 nan 8.230 nan 0.000 0.431 128 N N 0.557 119.144 118.700 -0.189 0.000 2.025 128 N HA -0.234 4.506 4.740 -0.001 0.000 0.194 128 N C 1.725 177.175 175.510 -0.101 0.000 1.044 128 N CA 1.728 54.701 53.050 -0.128 0.000 0.851 128 N CB -0.082 38.335 38.487 -0.116 0.000 1.036 128 N HN 0.288 nan 8.380 nan 0.000 0.422 129 E N -0.131 120.006 120.200 -0.104 0.000 2.118 129 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 129 E C 1.875 178.435 176.600 -0.067 0.000 0.992 129 E CA 1.089 57.443 56.400 -0.077 0.000 0.804 129 E CB -0.188 29.466 29.700 -0.077 0.000 0.741 129 E HN 0.475 nan 8.360 nan 0.000 0.458 130 A N 1.246 124.014 122.820 -0.086 0.000 1.883 130 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 130 A C 2.061 179.616 177.584 -0.047 0.000 1.186 130 A CA 1.682 53.675 52.037 -0.074 0.000 0.624 130 A CB -0.552 18.389 19.000 -0.099 0.000 0.822 130 A HN 0.224 nan 8.150 nan 0.000 0.444 131 Q N -0.435 119.333 119.800 -0.053 0.000 2.030 131 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 131 Q C 2.194 178.188 176.000 -0.010 0.000 0.986 131 Q CA 1.756 57.542 55.803 -0.028 0.000 0.843 131 Q CB -0.268 28.446 28.738 -0.040 0.000 0.904 131 Q HN 0.636 nan 8.270 nan 0.000 0.420 132 K N 0.315 120.703 120.400 -0.022 0.000 2.032 132 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 132 K C 2.395 178.995 176.600 0.001 0.000 1.048 132 K CA 1.301 57.581 56.287 -0.012 0.000 0.927 132 K CB -0.336 32.151 32.500 -0.022 0.000 0.712 132 K HN 0.036 nan 8.250 nan 0.000 0.441 133 S N 1.232 116.931 115.700 -0.002 0.000 2.365 133 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 133 S C 1.952 176.575 174.600 0.039 0.000 1.039 133 S CA 1.147 59.354 58.200 0.012 0.000 1.033 133 S CB -0.205 62.998 63.200 0.004 0.000 0.887 133 S HN 0.201 nan 8.310 nan 0.000 0.447 134 L N 0.497 121.750 121.223 0.048 0.000 2.027 134 L HA -0.060 4.279 4.340 -0.001 0.000 0.206 134 L C 2.478 179.401 176.870 0.089 0.000 1.074 134 L CA 0.835 55.730 54.840 0.093 0.000 0.745 134 L CB -0.557 41.562 42.059 0.100 0.000 0.898 134 L HN 0.346 nan 8.230 nan 0.000 0.433 135 L N -0.376 120.882 121.223 0.058 0.000 2.012 135 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 135 L C 2.414 179.315 176.870 0.052 0.000 1.073 135 L CA 1.597 56.469 54.840 0.052 0.000 0.748 135 L CB -0.650 41.427 42.059 0.030 0.000 0.891 135 L HN -0.045 nan 8.230 nan 0.000 0.431 136 V N -1.412 118.524 119.914 0.038 0.000 2.407 136 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 136 V C 2.780 178.892 176.094 0.030 0.000 1.055 136 V CA 1.908 64.223 62.300 0.025 0.000 1.049 136 V CB -0.055 31.774 31.823 0.010 0.000 0.662 136 V HN 0.691 nan 8.190 nan 0.000 0.455 137 S N -1.134 114.597 115.700 0.053 0.000 2.368 137 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 137 S C 2.306 176.984 174.600 0.131 0.000 1.030 137 S CA 2.208 60.446 58.200 0.063 0.000 0.999 137 S CB -0.424 62.849 63.200 0.122 0.000 0.844 137 S HN 0.679 nan 8.310 nan 0.000 0.459 138 S N 0.540 116.343 115.700 0.172 0.000 2.359 138 S HA -0.153 4.317 4.470 -0.001 0.000 0.224 138 S C 1.970 176.692 174.600 0.204 0.000 1.035 138 S CA 1.695 60.033 58.200 0.230 0.000 1.018 138 S CB -0.512 62.771 63.200 0.139 0.000 0.876 138 S HN 0.690 nan 8.310 nan 0.000 0.448 139 Q N 0.715 120.577 119.800 0.104 0.000 2.234 139 Q HA -0.100 4.240 4.340 -0.001 0.000 0.206 139 Q C 2.456 178.482 176.000 0.042 0.000 0.980 139 Q CA 1.572 57.416 55.803 0.067 0.000 0.869 139 Q CB -0.291 28.467 28.738 0.034 0.000 0.912 139 Q HN 0.811 nan 8.270 nan 0.000 0.436 140 S N 0.182 115.873 115.700 -0.016 0.000 2.359 140 S HA -0.181 4.288 4.470 -0.001 0.000 0.224 140 S C 1.628 176.137 174.600 -0.151 0.000 1.035 140 S CA 1.052 59.162 58.200 -0.151 0.000 1.018 140 S CB -0.649 62.355 63.200 -0.326 0.000 0.876 140 S HN 0.350 nan 8.310 nan 0.000 0.448 141 F N 2.990 122.942 119.950 0.003 0.000 2.408 141 F HA 0.062 4.588 4.527 -0.001 0.000 0.300 141 F C 2.326 178.125 175.800 -0.003 0.000 1.090 141 F CA 0.632 58.631 58.000 -0.001 0.000 1.427 141 F CB -0.853 38.145 39.000 -0.003 0.000 1.070 141 F HN 0.190 nan 8.300 nan 0.000 0.549 142 N N 0.569 119.362 118.700 0.155 0.000 2.043 142 N HA -0.237 4.503 4.740 -0.001 0.000 0.193 142 N C 1.745 177.291 175.510 0.061 0.000 1.037 142 N CA 1.509 54.616 53.050 0.095 0.000 0.851 142 N CB -0.800 37.725 38.487 0.064 0.000 1.027 142 N HN 0.244 nan 8.380 nan 0.000 0.422 143 N N 0.696 119.418 118.700 0.037 0.000 2.025 143 N HA -0.092 4.647 4.740 -0.001 0.000 0.194 143 N C 1.515 177.041 175.510 0.026 0.000 1.044 143 N CA 1.845 54.907 53.050 0.020 0.000 0.851 143 N CB -0.573 37.915 38.487 0.001 0.000 1.036 143 N HN 0.235 nan 8.380 nan 0.000 0.422 144 A N -0.268 122.572 122.820 0.033 0.000 1.903 144 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 144 A C 2.442 180.058 177.584 0.053 0.000 1.191 144 A CA 2.322 54.385 52.037 0.043 0.000 0.638 144 A CB -1.487 17.552 19.000 0.065 0.000 0.823 144 A HN 0.436 nan 8.150 nan 0.000 0.451 145 S N -1.019 114.726 115.700 0.075 0.000 2.387 145 S HA -0.097 4.373 4.470 -0.001 0.000 0.230 145 S C 1.927 176.545 174.600 0.031 0.000 1.035 145 S CA 1.721 59.954 58.200 0.055 0.000 1.014 145 S CB -0.605 62.631 63.200 0.060 0.000 0.836 145 S HN 0.793 nan 8.310 nan 0.000 0.466 146 G N 1.001 109.818 108.800 0.028 0.000 2.424 146 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.214 146 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.214 146 G C 1.412 176.321 174.900 0.014 0.000 1.202 146 G CA 0.610 45.721 45.100 0.019 0.000 0.793 146 G HN 0.490 nan 8.290 nan 0.000 0.534 147 K N -0.058 120.349 120.400 0.012 0.000 2.127 147 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 147 K C 2.485 179.088 176.600 0.005 0.000 1.047 147 K CA 0.931 57.221 56.287 0.004 0.000 0.927 147 K CB -0.373 32.127 32.500 -0.001 0.000 0.716 147 K HN 0.252 nan 8.250 nan 0.000 0.450 148 L N 0.813 122.042 121.223 0.009 0.000 1.971 148 L HA -0.251 4.088 4.340 -0.001 0.000 0.215 148 L C 2.543 179.416 176.870 0.005 0.000 1.072 148 L CA 1.236 56.079 54.840 0.005 0.000 0.758 148 L CB -0.361 41.701 42.059 0.005 0.000 0.889 148 L HN 0.259 nan 8.230 nan 0.000 0.433 149 L N -0.563 120.665 121.223 0.009 0.000 2.012 149 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 149 L C 2.651 179.535 176.870 0.024 0.000 1.073 149 L CA 1.724 56.571 54.840 0.013 0.000 0.748 149 L CB -0.407 41.660 42.059 0.013 0.000 0.891 149 L HN 0.232 nan 8.230 nan 0.000 0.431 150 A N 0.124 122.958 122.820 0.022 0.000 1.869 150 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 150 A C 2.259 179.872 177.584 0.047 0.000 1.203 150 A CA 2.372 54.427 52.037 0.030 0.000 0.638 150 A CB -1.271 17.738 19.000 0.016 0.000 0.831 150 A HN 0.554 nan 8.150 nan 0.000 0.450 151 L N 0.072 121.317 121.223 0.036 0.000 1.963 151 L HA -0.283 4.057 4.340 -0.001 0.000 0.220 151 L C 2.324 179.262 176.870 0.113 0.000 1.076 151 L CA 2.944 57.822 54.840 0.063 0.000 0.772 151 L CB -0.556 41.520 42.059 0.029 0.000 0.892 151 L HN 0.602 nan 8.230 nan 0.000 0.435 152 D N -1.266 119.168 120.400 0.056 0.000 2.103 152 D HA -0.250 4.390 4.640 -0.001 0.000 0.190 152 D C 2.213 178.564 176.300 0.085 0.000 0.997 152 D CA 1.703 55.725 54.000 0.037 0.000 0.833 152 D CB -0.075 40.720 40.800 -0.008 0.000 0.961 152 D HN 0.471 nan 8.370 nan 0.000 0.447 153 S N -0.318 115.427 115.700 0.076 0.000 2.378 153 S HA -0.299 4.170 4.470 -0.001 0.000 0.229 153 S C 1.996 176.672 174.600 0.128 0.000 1.052 153 S CA 2.376 60.628 58.200 0.088 0.000 1.084 153 S CB -0.309 62.931 63.200 0.066 0.000 0.950 153 S HN 0.416 nan 8.310 nan 0.000 0.440 154 Q N -0.010 119.882 119.800 0.153 0.000 2.008 154 Q HA 0.034 4.373 4.340 -0.001 0.000 0.196 154 Q C 2.335 178.498 176.000 0.271 0.000 0.973 154 Q CA 1.409 57.335 55.803 0.205 0.000 0.826 154 Q CB -0.358 28.507 28.738 0.211 0.000 0.894 154 Q HN 0.652 nan 8.270 nan 0.000 0.439 155 L N 0.404 121.824 121.223 0.328 0.000 2.197 155 L HA -0.240 4.099 4.340 -0.001 0.000 0.215 155 L C 1.852 178.915 176.870 0.321 0.000 1.095 155 L CA 1.923 56.839 54.840 0.125 0.000 0.764 155 L CB -0.421 41.681 42.059 0.073 0.000 0.897 155 L HN 0.261 nan 8.230 nan 0.000 0.436 156 T N -0.171 114.588 114.554 0.342 0.000 2.732 156 T HA -0.153 4.197 4.350 -0.001 0.000 0.261 156 T C 1.788 176.656 174.700 0.279 0.000 1.040 156 T CA 1.340 63.702 62.100 0.437 0.000 1.145 156 T CB -0.386 68.664 68.868 0.304 0.000 0.866 156 T HN 0.511 nan 8.240 nan 0.000 0.427 157 N N 1.474 120.293 118.700 0.197 0.000 2.104 157 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 157 N C 1.566 177.156 175.510 0.134 0.000 1.024 157 N CA 1.399 54.528 53.050 0.133 0.000 0.853 157 N CB -0.382 38.172 38.487 0.112 0.000 1.008 157 N HN 0.266 nan 8.380 nan 0.000 0.424 158 D N -0.575 119.949 120.400 0.207 0.000 2.219 158 D HA -0.123 4.517 4.640 -0.001 0.000 0.205 158 D C 1.609 178.075 176.300 0.278 0.000 0.970 158 D CA 0.349 54.500 54.000 0.252 0.000 0.851 158 D CB -0.138 40.858 40.800 0.327 0.000 0.943 158 D HN 0.275 nan 8.370 nan 0.000 0.488 159 F N 1.824 121.825 119.950 0.086 0.000 2.163 159 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 159 F C 2.502 178.138 175.800 -0.274 0.000 1.094 159 F CA 1.800 59.690 58.000 -0.183 0.000 1.290 159 F CB -0.717 38.048 39.000 -0.392 0.000 1.017 159 F HN -0.090 nan 8.300 nan 0.000 0.483 160 S N -0.654 114.780 115.700 -0.443 0.000 2.419 160 S HA -0.205 4.264 4.470 -0.001 0.000 0.233 160 S C 1.892 176.311 174.600 -0.301 0.000 1.016 160 S CA 1.234 59.139 58.200 -0.492 0.000 0.974 160 S CB -0.626 62.427 63.200 -0.245 0.000 0.786 160 S HN 0.521 nan 8.310 nan 0.000 0.492 161 E N 1.251 121.354 120.200 -0.161 0.000 2.216 161 E HA 0.082 4.431 4.350 -0.001 0.000 0.192 161 E C 1.864 178.424 176.600 -0.066 0.000 0.988 161 E CA 0.926 57.284 56.400 -0.069 0.000 0.834 161 E CB -0.133 29.572 29.700 0.009 0.000 0.772 161 E HN 0.412 nan 8.360 nan 0.000 0.479 162 K N -0.589 119.718 120.400 -0.155 0.000 2.116 162 K HA 0.151 4.470 4.320 -0.001 0.000 0.203 162 K C 2.118 178.656 176.600 -0.105 0.000 1.052 162 K CA 0.998 57.212 56.287 -0.122 0.000 0.952 162 K CB -0.250 32.051 32.500 -0.332 0.000 0.729 162 K HN -0.047 nan 8.250 nan 0.000 0.446 163 S N -0.028 115.458 115.700 -0.357 0.000 2.419 163 S HA -0.156 4.313 4.470 -0.001 0.000 0.235 163 S C 1.954 176.487 174.600 -0.111 0.000 1.019 163 S CA 1.499 59.500 58.200 -0.332 0.000 0.982 163 S CB -0.350 62.477 63.200 -0.623 0.000 0.789 163 S HN 0.391 nan 8.310 nan 0.000 0.490 164 S N 0.159 115.803 115.700 -0.094 0.000 2.371 164 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 164 S C 1.732 176.354 174.600 0.037 0.000 1.029 164 S CA 0.764 58.948 58.200 -0.027 0.000 0.978 164 S CB -0.478 62.702 63.200 -0.033 0.000 0.833 164 S HN 0.655 nan 8.310 nan 0.000 0.466 165 Y N 1.119 121.387 120.300 -0.052 0.000 2.352 165 Y HA -0.039 4.511 4.550 -0.001 0.000 0.292 165 Y C 1.698 177.581 175.900 -0.028 0.000 1.136 165 Y CA 1.520 59.595 58.100 -0.041 0.000 1.227 165 Y CB -0.610 37.828 38.460 -0.038 0.000 0.991 165 Y HN 0.408 nan 8.280 nan 0.000 0.545 166 F N 1.268 121.114 119.950 -0.174 0.000 2.010 166 F HA -0.270 4.257 4.527 -0.001 0.000 0.296 166 F C 2.696 178.335 175.800 -0.268 0.000 1.146 166 F CA 2.573 60.419 58.000 -0.255 0.000 1.181 166 F CB -1.029 37.879 39.000 -0.154 0.000 0.965 166 F HN 0.134 nan 8.300 nan 0.000 0.480 167 Q N -0.039 119.713 119.800 -0.080 0.000 2.096 167 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 167 Q C 2.257 178.093 176.000 -0.272 0.000 0.982 167 Q CA 2.018 57.702 55.803 -0.199 0.000 0.850 167 Q CB -0.325 28.422 28.738 0.015 0.000 0.901 167 Q HN 0.474 nan 8.270 nan 0.000 0.422 168 S N 0.149 115.716 115.700 -0.222 0.000 2.442 168 S HA -0.174 4.295 4.470 -0.001 0.000 0.236 168 S C 1.585 175.997 174.600 -0.314 0.000 1.007 168 S CA 1.344 59.417 58.200 -0.211 0.000 0.965 168 S CB -0.059 63.059 63.200 -0.135 0.000 0.773 168 S HN 0.354 nan 8.310 nan 0.000 0.504 169 Q N 0.699 120.202 119.800 -0.495 0.000 2.287 169 Q HA 0.067 4.407 4.340 -0.001 0.000 0.201 169 Q C 2.153 177.869 176.000 -0.473 0.000 0.946 169 Q CA 1.071 56.541 55.803 -0.555 0.000 0.868 169 Q CB -0.314 27.893 28.738 -0.884 0.000 0.967 169 Q HN 0.372 nan 8.270 nan 0.000 0.516 170 V N -0.109 119.449 119.914 -0.594 0.000 2.469 170 V HA -0.249 3.871 4.120 -0.001 0.000 0.251 170 V C 1.435 177.324 176.094 -0.342 0.000 1.064 170 V CA 2.397 64.399 62.300 -0.495 0.000 1.066 170 V CB -0.610 30.840 31.823 -0.622 0.000 0.667 170 V HN 0.258 nan 8.190 nan 0.000 0.461 171 D N 0.757 120.973 120.400 -0.307 0.000 2.087 171 D HA -0.228 4.411 4.640 -0.001 0.000 0.192 171 D C 2.116 178.283 176.300 -0.222 0.000 0.993 171 D CA 2.271 56.135 54.000 -0.226 0.000 0.828 171 D CB -0.397 40.296 40.800 -0.179 0.000 0.968 171 D HN 0.611 nan 8.370 nan 0.000 0.448 172 K N 0.552 120.820 120.400 -0.219 0.000 2.173 172 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 172 K C 2.200 178.681 176.600 -0.199 0.000 1.046 172 K CA 0.948 57.124 56.287 -0.185 0.000 0.929 172 K CB -0.140 32.255 32.500 -0.174 0.000 0.720 172 K HN 0.189 nan 8.250 nan 0.000 0.453 173 I N 0.133 120.562 120.570 -0.235 0.000 2.286 173 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 173 I C 2.393 178.312 176.117 -0.331 0.000 1.104 173 I CA 1.031 62.189 61.300 -0.236 0.000 1.397 173 I CB -0.322 37.547 38.000 -0.217 0.000 1.072 173 I HN 0.161 nan 8.210 nan 0.000 0.417 174 R N 1.056 121.310 120.500 -0.410 0.000 2.070 174 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 174 R C 2.417 178.354 176.300 -0.606 0.000 1.138 174 R CA 1.149 56.816 56.100 -0.722 0.000 0.936 174 R CB -0.483 29.482 30.300 -0.559 0.000 0.839 174 R HN 0.165 nan 8.270 nan 0.000 0.429 175 K N 1.670 121.881 120.400 -0.316 0.000 2.160 175 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 175 K C 1.538 178.055 176.600 -0.139 0.000 1.047 175 K CA 1.739 57.924 56.287 -0.171 0.000 0.930 175 K CB 0.026 32.457 32.500 -0.115 0.000 0.720 175 K HN 0.329 nan 8.250 nan 0.000 0.450 176 E N -0.665 119.433 120.200 -0.169 0.000 2.112 176 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 176 E C 1.898 178.430 176.600 -0.114 0.000 0.979 176 E CA 0.790 57.120 56.400 -0.116 0.000 0.814 176 E CB 0.027 29.662 29.700 -0.109 0.000 0.762 176 E HN 0.408 nan 8.360 nan 0.000 0.460 177 A N 0.550 123.250 122.820 -0.200 0.000 1.903 177 A HA -0.103 4.217 4.320 -0.001 0.000 0.213 177 A C 1.665 179.285 177.584 0.060 0.000 1.185 177 A CA 0.825 52.779 52.037 -0.139 0.000 0.628 177 A CB -0.376 18.489 19.000 -0.225 0.000 0.830 177 A HN 0.185 nan 8.150 nan 0.000 0.446 178 Y N -0.303 119.950 120.300 -0.078 0.000 2.337 178 Y HA 0.185 4.734 4.550 -0.001 0.000 0.293 178 Y C 2.805 178.706 175.900 0.002 0.000 1.123 178 Y CA -0.152 57.920 58.100 -0.047 0.000 1.201 178 Y CB -1.266 37.170 38.460 -0.039 0.000 1.011 178 Y HN 0.307 nan 8.280 nan 0.000 0.545 179 A N 0.295 123.196 122.820 0.135 0.000 2.076 179 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 179 A C 2.571 180.221 177.584 0.109 0.000 1.160 179 A CA 1.713 53.807 52.037 0.095 0.000 0.653 179 A CB -1.213 17.816 19.000 0.047 0.000 0.801 179 A HN 0.446 nan 8.150 nan 0.000 0.455 180 G N -0.781 108.079 108.800 0.100 0.000 2.417 180 G HA2 0.156 4.115 3.960 -0.001 0.000 0.212 180 G HA3 0.156 4.115 3.960 -0.001 0.000 0.212 180 G C 1.773 176.798 174.900 0.209 0.000 1.187 180 G CA 1.081 46.251 45.100 0.117 0.000 0.804 180 G HN 0.691 nan 8.290 nan 0.000 0.534 181 A N 1.560 124.477 122.820 0.161 0.000 1.851 181 A HA 0.168 4.488 4.320 -0.001 0.000 0.216 181 A C 2.847 180.556 177.584 0.207 0.000 1.195 181 A CA 2.712 54.870 52.037 0.202 0.000 0.622 181 A CB -1.187 17.903 19.000 0.149 0.000 0.831 181 A HN 1.041 nan 8.150 nan 0.000 0.444 182 A N -0.214 122.709 122.820 0.172 0.000 2.023 182 A HA -0.048 4.271 4.320 -0.001 0.000 0.223 182 A C 2.321 179.974 177.584 0.115 0.000 1.180 182 A CA 2.462 54.578 52.037 0.130 0.000 0.659 182 A CB -1.072 17.997 19.000 0.114 0.000 0.817 182 A HN 1.370 nan 8.150 nan 0.000 0.466 183 A N -0.871 122.038 122.820 0.149 0.000 2.248 183 A HA 0.255 4.574 4.320 -0.001 0.000 0.210 183 A C 2.034 179.659 177.584 0.069 0.000 1.174 183 A CA 1.344 53.452 52.037 0.119 0.000 0.750 183 A CB -0.990 18.115 19.000 0.175 0.000 0.780 183 A HN 0.806 nan 8.150 nan 0.000 0.478 184 G N -0.979 107.878 108.800 0.096 0.000 2.650 184 G HA2 0.068 4.028 3.960 -0.001 0.000 0.214 184 G HA3 0.068 4.028 3.960 -0.001 0.000 0.214 184 G C 1.242 176.157 174.900 0.024 0.000 1.136 184 G CA 0.780 45.912 45.100 0.053 0.000 0.789 184 G HN 0.269 nan 8.290 nan 0.000 0.536 185 V N 0.636 120.565 119.914 0.025 0.000 2.527 185 V HA -0.230 3.890 4.120 -0.001 0.000 0.255 185 V C 2.912 179.005 176.094 -0.001 0.000 1.081 185 V CA 1.513 63.818 62.300 0.008 0.000 1.092 185 V CB -0.366 31.463 31.823 0.010 0.000 0.673 185 V HN 0.291 nan 8.190 nan 0.000 0.470 186 V N -0.396 119.514 119.914 -0.006 0.000 2.237 186 V HA -0.096 4.024 4.120 -0.001 0.000 0.245 186 V C 1.538 177.626 176.094 -0.010 0.000 1.046 186 V CA 1.498 63.790 62.300 -0.013 0.000 1.007 186 V CB -0.643 31.164 31.823 -0.027 0.000 0.638 186 V HN 0.578 nan 8.190 nan 0.000 0.445 187 A N -0.213 122.598 122.820 -0.014 0.000 2.272 187 A HA 0.587 4.907 4.320 -0.001 0.000 0.275 187 A C 0.889 178.487 177.584 0.024 0.000 1.096 187 A CA 0.214 52.253 52.037 0.004 0.000 0.822 187 A CB -0.283 18.715 19.000 -0.003 0.000 1.088 187 A HN 0.528 nan 8.150 nan 0.000 0.495 188 G N -0.326 108.507 108.800 0.054 0.000 2.670 188 G HA2 0.313 4.273 3.960 -0.001 0.000 0.233 188 G HA3 0.313 4.273 3.960 -0.001 0.000 0.233 188 G C -1.615 173.306 174.900 0.035 0.000 1.251 188 G CA -0.282 44.862 45.100 0.074 0.000 0.849 188 G HN 0.458 nan 8.290 nan 0.000 0.588 189 P HA -0.093 nan 4.420 nan 0.000 0.218 189 P C 1.542 178.734 177.300 -0.180 0.000 1.148 189 P CA 1.002 63.998 63.100 -0.174 0.000 0.822 189 P CB 0.010 31.520 31.700 -0.317 0.000 0.784 190 F N -0.521 119.428 119.950 -0.002 0.000 2.333 190 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 190 F C 2.484 178.295 175.800 0.019 0.000 1.083 190 F CA 1.279 59.281 58.000 0.003 0.000 1.395 190 F CB -1.370 37.631 39.000 0.002 0.000 1.056 190 F HN -0.031 nan 8.300 nan 0.000 0.529 191 G N 0.096 109.003 108.800 0.178 0.000 2.408 191 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 191 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 191 G C 1.572 176.542 174.900 0.117 0.000 1.150 191 G CA 0.610 45.788 45.100 0.129 0.000 0.776 191 G HN 0.185 nan 8.290 nan 0.000 0.542 192 L N 0.681 121.949 121.223 0.075 0.000 2.017 192 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 192 L C 2.834 179.764 176.870 0.100 0.000 1.073 192 L CA 1.131 56.019 54.840 0.079 0.000 0.745 192 L CB -0.548 41.512 42.059 0.001 0.000 0.894 192 L HN 0.202 nan 8.230 nan 0.000 0.432 193 I N -0.708 119.894 120.570 0.053 0.000 2.113 193 I HA -0.396 3.774 4.170 -0.001 0.000 0.242 193 I C 2.410 178.605 176.117 0.131 0.000 1.064 193 I CA 1.729 63.070 61.300 0.069 0.000 1.320 193 I CB -0.474 37.573 38.000 0.079 0.000 1.028 193 I HN 0.200 nan 8.210 nan 0.000 0.406 194 I N 0.148 120.801 120.570 0.139 0.000 2.127 194 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 194 I C 2.873 179.089 176.117 0.165 0.000 1.075 194 I CA 1.902 63.288 61.300 0.142 0.000 1.334 194 I CB -0.530 37.553 38.000 0.137 0.000 1.040 194 I HN 0.345 nan 8.210 nan 0.000 0.405 195 S N 0.492 116.309 115.700 0.194 0.000 2.343 195 S HA -0.305 4.165 4.470 -0.001 0.000 0.219 195 S C 2.260 176.972 174.600 0.187 0.000 1.033 195 S CA 1.493 59.828 58.200 0.224 0.000 1.014 195 S CB -0.757 62.611 63.200 0.281 0.000 0.915 195 S HN 0.510 nan 8.310 nan 0.000 0.435 196 Y N 1.694 122.027 120.300 0.056 0.000 2.224 196 Y HA -0.056 4.494 4.550 -0.001 0.000 0.289 196 Y C 2.606 178.513 175.900 0.010 0.000 1.146 196 Y CA 1.713 59.819 58.100 0.011 0.000 1.182 196 Y CB -0.466 37.975 38.460 -0.031 0.000 0.983 196 Y HN 0.345 nan 8.280 nan 0.000 0.524 197 S N 0.617 116.484 115.700 0.278 0.000 2.356 197 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 197 S C 1.904 176.548 174.600 0.074 0.000 1.032 197 S CA 1.409 59.709 58.200 0.168 0.000 1.005 197 S CB -0.393 62.890 63.200 0.139 0.000 0.867 197 S HN 0.427 nan 8.310 nan 0.000 0.449 198 I N 1.591 122.205 120.570 0.072 0.000 2.248 198 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 198 I C 2.346 178.455 176.117 -0.013 0.000 1.107 198 I CA 1.464 62.784 61.300 0.033 0.000 1.373 198 I CB -1.398 36.628 38.000 0.044 0.000 1.055 198 I HN 0.266 nan 8.210 nan 0.000 0.418 199 A N 0.604 123.399 122.820 -0.040 0.000 1.974 199 A HA 0.200 4.520 4.320 -0.001 0.000 0.219 199 A C 2.540 180.080 177.584 -0.074 0.000 1.479 199 A CA 1.114 53.111 52.037 -0.067 0.000 0.615 199 A CB -1.275 17.689 19.000 -0.060 0.000 1.130 199 A HN 0.303 nan 8.150 nan 0.000 0.497 200 A N -0.483 122.211 122.820 -0.210 0.000 1.971 200 A HA -0.078 4.241 4.320 -0.001 0.000 0.222 200 A C 2.341 179.882 177.584 -0.071 0.000 1.182 200 A CA 2.569 54.490 52.037 -0.192 0.000 0.649 200 A CB -1.610 16.964 19.000 -0.710 0.000 0.818 200 A HN 0.958 nan 8.150 nan 0.000 0.458 201 G N -0.888 107.881 108.800 -0.052 0.000 2.511 201 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.216 201 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.216 201 G C 1.544 176.442 174.900 -0.003 0.000 1.218 201 G CA 1.276 46.377 45.100 0.002 0.000 0.788 201 G HN 0.361 nan 8.290 nan 0.000 0.560 202 V N 0.220 120.128 119.914 -0.009 0.000 2.343 202 V HA -0.152 3.967 4.120 -0.001 0.000 0.247 202 V C 3.042 179.113 176.094 -0.038 0.000 1.051 202 V CA 1.427 63.721 62.300 -0.010 0.000 1.036 202 V CB -0.142 31.683 31.823 0.002 0.000 0.654 202 V HN 0.235 nan 8.190 nan 0.000 0.451 203 V N -0.186 119.701 119.914 -0.045 0.000 2.223 203 V HA -0.191 3.928 4.120 -0.001 0.000 0.244 203 V C 2.420 178.482 176.094 -0.053 0.000 1.045 203 V CA 1.927 64.182 62.300 -0.074 0.000 1.000 203 V CB -0.621 31.160 31.823 -0.072 0.000 0.635 203 V HN 0.537 nan 8.190 nan 0.000 0.445 204 E N 0.335 120.528 120.200 -0.011 0.000 2.418 204 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 204 E C 2.009 178.612 176.600 0.004 0.000 1.026 204 E CA 1.028 57.433 56.400 0.007 0.000 0.862 204 E CB -0.288 29.432 29.700 0.034 0.000 0.799 204 E HN 0.654 nan 8.360 nan 0.000 0.518 205 G N 1.137 109.933 108.800 -0.007 0.000 2.508 205 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.212 205 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.212 205 G C 1.663 176.559 174.900 -0.007 0.000 1.206 205 G CA 0.203 45.303 45.100 0.000 0.000 0.822 205 G HN 0.115 nan 8.290 nan 0.000 0.550 206 K N -0.730 119.648 120.400 -0.036 0.000 2.306 206 K HA 0.377 4.697 4.320 -0.001 0.000 0.200 206 K C 2.457 178.983 176.600 -0.124 0.000 1.083 206 K CA -0.262 55.992 56.287 -0.055 0.000 0.959 206 K CB 0.004 32.480 32.500 -0.040 0.000 0.994 206 K HN 0.118 nan 8.250 nan 0.000 0.492 207 L N 1.394 122.477 121.223 -0.235 0.000 1.932 207 L HA -0.227 4.113 4.340 -0.001 0.000 0.217 207 L C 2.312 179.176 176.870 -0.009 0.000 1.077 207 L CA 1.170 55.806 54.840 -0.340 0.000 0.765 207 L CB -0.640 41.181 42.059 -0.397 0.000 0.888 207 L HN 0.159 nan 8.230 nan 0.000 0.433 208 I N 0.105 120.663 120.570 -0.020 0.000 2.145 208 I HA -0.211 3.958 4.170 -0.001 0.000 0.244 208 I C 0.048 176.222 176.117 0.096 0.000 1.075 208 I CA 2.064 63.378 61.300 0.023 0.000 1.332 208 I CB -2.515 35.480 38.000 -0.008 0.000 1.033 208 I HN 0.200 nan 8.210 nan 0.000 0.410 209 P HA -0.133 nan 4.420 nan 0.000 0.215 209 P C 1.633 179.001 177.300 0.113 0.000 1.153 209 P CA 1.231 64.381 63.100 0.083 0.000 0.853 209 P CB -0.038 31.692 31.700 0.050 0.000 0.788 210 E N -0.288 119.993 120.200 0.135 0.000 2.058 210 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 210 E C 2.131 178.851 176.600 0.199 0.000 0.997 210 E CA 1.085 57.600 56.400 0.191 0.000 0.801 210 E CB -0.927 28.964 29.700 0.319 0.000 0.746 210 E HN 0.276 nan 8.360 nan 0.000 0.450 211 L N 0.680 122.057 121.223 0.256 0.000 1.989 211 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 211 L C 2.566 179.675 176.870 0.399 0.000 1.071 211 L CA 1.366 56.392 54.840 0.311 0.000 0.749 211 L CB -0.545 41.660 42.059 0.243 0.000 0.890 211 L HN 0.086 nan 8.230 nan 0.000 0.431 212 K N -0.163 120.440 120.400 0.340 0.000 2.281 212 K HA -0.195 4.125 4.320 -0.001 0.000 0.203 212 K C 1.851 178.441 176.600 -0.017 0.000 1.046 212 K CA 1.005 57.352 56.287 0.100 0.000 0.938 212 K CB -0.197 32.377 32.500 0.123 0.000 0.737 212 K HN 0.401 nan 8.250 nan 0.000 0.458 213 N N 0.674 119.403 118.700 0.047 0.000 2.173 213 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 213 N C 1.450 176.961 175.510 0.001 0.000 1.025 213 N CA 1.061 54.125 53.050 0.024 0.000 0.852 213 N CB 0.230 38.748 38.487 0.052 0.000 0.998 213 N HN -0.030 nan 8.380 nan 0.000 0.427 214 K N 1.555 121.962 120.400 0.012 0.000 2.057 214 K HA 0.018 4.338 4.320 -0.001 0.000 0.206 214 K C 1.826 178.396 176.600 -0.049 0.000 1.050 214 K CA 0.196 56.481 56.287 -0.003 0.000 0.935 214 K CB -0.709 31.794 32.500 0.005 0.000 0.715 214 K HN 0.118 nan 8.250 nan 0.000 0.439 215 L N 1.312 122.442 121.223 -0.156 0.000 2.137 215 L HA -0.259 4.081 4.340 -0.001 0.000 0.213 215 L C 1.922 178.692 176.870 -0.166 0.000 1.085 215 L CA 1.918 56.565 54.840 -0.322 0.000 0.760 215 L CB -0.381 41.124 42.059 -0.923 0.000 0.893 215 L HN 0.249 nan 8.230 nan 0.000 0.434 216 K N -0.851 119.483 120.400 -0.110 0.000 2.098 216 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 216 K C 2.286 178.895 176.600 0.016 0.000 1.051 216 K CA 1.129 57.393 56.287 -0.039 0.000 0.957 216 K CB 0.102 32.582 32.500 -0.034 0.000 0.738 216 K HN 0.415 nan 8.250 nan 0.000 0.447 217 S N 0.017 115.730 115.700 0.023 0.000 2.399 217 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 217 S C 1.948 176.617 174.600 0.115 0.000 1.022 217 S CA 1.233 59.468 58.200 0.058 0.000 0.983 217 S CB -0.372 62.852 63.200 0.040 0.000 0.803 217 S HN 0.102 nan 8.310 nan 0.000 0.480 218 V N 2.118 122.094 119.914 0.104 0.000 2.229 218 V HA -0.170 3.949 4.120 -0.001 0.000 0.243 218 V C 2.906 179.109 176.094 0.183 0.000 1.042 218 V CA 2.237 64.651 62.300 0.190 0.000 1.000 218 V CB -1.022 30.847 31.823 0.077 0.000 0.637 218 V HN 0.643 nan 8.190 nan 0.000 0.446 219 Q N -0.164 119.697 119.800 0.103 0.000 2.248 219 Q HA -0.289 4.050 4.340 -0.001 0.000 0.208 219 Q C 2.100 178.106 176.000 0.010 0.000 0.984 219 Q CA 2.008 57.793 55.803 -0.030 0.000 0.875 219 Q CB -0.185 28.647 28.738 0.156 0.000 0.910 219 Q HN 0.624 nan 8.270 nan 0.000 0.433 220 N N -0.271 118.474 118.700 0.074 0.000 2.135 220 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 220 N C 1.465 177.029 175.510 0.091 0.000 1.027 220 N CA 1.295 54.390 53.050 0.074 0.000 0.849 220 N CB -0.343 38.191 38.487 0.078 0.000 1.002 220 N HN 0.384 nan 8.380 nan 0.000 0.425 221 F N 0.773 120.733 119.950 0.015 0.000 2.146 221 F HA -0.063 4.463 4.527 -0.001 0.000 0.298 221 F C 2.210 178.003 175.800 -0.011 0.000 1.096 221 F CA 0.870 58.880 58.000 0.015 0.000 1.275 221 F CB -0.907 38.128 39.000 0.059 0.000 1.008 221 F HN 0.023 nan 8.300 nan 0.000 0.480 222 F N 1.302 120.993 119.950 -0.431 0.000 2.115 222 F HA -0.262 4.265 4.527 -0.001 0.000 0.300 222 F C 2.182 177.652 175.800 -0.549 0.000 1.092 222 F CA 2.529 60.143 58.000 -0.644 0.000 1.245 222 F CB -1.117 37.369 39.000 -0.857 0.000 0.995 222 F HN 0.016 nan 8.300 nan 0.000 0.481 223 T N -0.115 114.210 114.554 -0.382 0.000 2.668 223 T HA -0.198 4.151 4.350 -0.001 0.000 0.262 223 T C 2.073 176.536 174.700 -0.394 0.000 1.045 223 T CA 2.714 64.583 62.100 -0.384 0.000 1.152 223 T CB -0.758 68.054 68.868 -0.094 0.000 0.864 223 T HN 0.602 nan 8.240 nan 0.000 0.419 224 T N 1.484 115.872 114.554 -0.277 0.000 2.699 224 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 224 T C 1.990 176.511 174.700 -0.299 0.000 1.036 224 T CA 1.392 63.363 62.100 -0.215 0.000 1.147 224 T CB -0.815 67.990 68.868 -0.105 0.000 0.862 224 T HN 0.313 nan 8.240 nan 0.000 0.446 225 L N 0.481 121.405 121.223 -0.499 0.000 2.027 225 L HA -0.049 4.291 4.340 -0.001 0.000 0.206 225 L C 2.910 179.525 176.870 -0.425 0.000 1.074 225 L CA 1.758 56.300 54.840 -0.497 0.000 0.745 225 L CB -0.723 40.852 42.059 -0.808 0.000 0.898 225 L HN 0.384 nan 8.230 nan 0.000 0.433 226 S N -0.033 115.314 115.700 -0.589 0.000 2.387 226 S HA -0.250 4.219 4.470 -0.001 0.000 0.230 226 S C 1.612 176.032 174.600 -0.299 0.000 1.035 226 S CA 2.180 60.079 58.200 -0.501 0.000 1.014 226 S CB -0.555 62.203 63.200 -0.737 0.000 0.836 226 S HN 0.628 nan 8.310 nan 0.000 0.466 227 N N -0.565 117.973 118.700 -0.270 0.000 2.270 227 N HA -0.044 4.695 4.740 -0.001 0.000 0.181 227 N C 1.694 177.122 175.510 -0.137 0.000 1.016 227 N CA 1.329 54.276 53.050 -0.172 0.000 0.870 227 N CB -0.221 38.179 38.487 -0.144 0.000 0.979 227 N HN 0.259 nan 8.380 nan 0.000 0.431 228 T N 0.118 114.582 114.554 -0.149 0.000 2.881 228 T HA -0.046 4.304 4.350 -0.001 0.000 0.270 228 T C 1.855 176.499 174.700 -0.092 0.000 1.068 228 T CA 0.546 62.583 62.100 -0.106 0.000 1.131 228 T CB -0.010 68.799 68.868 -0.099 0.000 0.871 228 T HN -0.025 nan 8.240 nan 0.000 0.479 229 V N 0.926 120.771 119.914 -0.116 0.000 2.302 229 V HA -0.076 4.044 4.120 -0.001 0.000 0.243 229 V C 2.411 178.459 176.094 -0.076 0.000 1.036 229 V CA 1.494 63.741 62.300 -0.089 0.000 1.020 229 V CB -0.377 31.385 31.823 -0.102 0.000 0.657 229 V HN 0.420 nan 8.190 nan 0.000 0.453 230 K N -0.207 120.139 120.400 -0.089 0.000 2.127 230 K HA -0.335 3.985 4.320 -0.001 0.000 0.208 230 K C 2.214 178.776 176.600 -0.063 0.000 1.047 230 K CA 2.135 58.378 56.287 -0.073 0.000 0.927 230 K CB -0.222 32.232 32.500 -0.078 0.000 0.716 230 K HN 0.362 nan 8.250 nan 0.000 0.450 231 Q N 0.728 120.488 119.800 -0.065 0.000 1.967 231 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 231 Q C 1.999 177.967 176.000 -0.054 0.000 0.985 231 Q CA 2.144 57.912 55.803 -0.057 0.000 0.839 231 Q CB -0.522 28.183 28.738 -0.054 0.000 0.906 231 Q HN 0.285 nan 8.270 nan 0.000 0.423 232 A N 0.875 123.667 122.820 -0.047 0.000 1.903 232 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 232 A C 2.065 179.621 177.584 -0.047 0.000 1.191 232 A CA 2.044 54.059 52.037 -0.036 0.000 0.638 232 A CB -1.156 17.833 19.000 -0.019 0.000 0.823 232 A HN 0.559 nan 8.150 nan 0.000 0.451 233 N N -0.493 118.179 118.700 -0.046 0.000 2.149 233 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 233 N C 1.767 177.235 175.510 -0.069 0.000 1.019 233 N CA 1.729 54.749 53.050 -0.049 0.000 0.857 233 N CB -0.265 38.198 38.487 -0.040 0.000 0.997 233 N HN 0.716 nan 8.380 nan 0.000 0.426 234 K N 0.697 121.056 120.400 -0.068 0.000 2.062 234 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 234 K C 0.980 177.520 176.600 -0.099 0.000 1.051 234 K CA 1.171 57.413 56.287 -0.075 0.000 0.941 234 K CB 0.134 32.596 32.500 -0.063 0.000 0.719 234 K HN -0.020 nan 8.250 nan 0.000 0.440 235 D N 0.964 121.304 120.400 -0.100 0.000 2.097 235 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 235 D C 1.927 178.099 176.300 -0.214 0.000 0.984 235 D CA 1.065 54.991 54.000 -0.123 0.000 0.826 235 D CB -0.109 40.640 40.800 -0.086 0.000 0.973 235 D HN 0.249 nan 8.370 nan 0.000 0.460 236 I N 1.011 121.439 120.570 -0.237 0.000 2.179 236 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 236 I C 1.703 177.558 176.117 -0.436 0.000 1.088 236 I CA 1.214 62.241 61.300 -0.455 0.000 1.357 236 I CB -0.165 37.685 38.000 -0.250 0.000 1.051 236 I HN -0.104 nan 8.210 nan 0.000 0.409 237 D N 1.049 121.308 120.400 -0.235 0.000 2.144 237 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 237 D C 2.212 178.410 176.300 -0.171 0.000 0.984 237 D CA 1.436 55.333 54.000 -0.171 0.000 0.834 237 D CB -0.190 40.549 40.800 -0.103 0.000 0.955 237 D HN 0.340 nan 8.370 nan 0.000 0.465 238 A N 0.777 123.494 122.820 -0.172 0.000 1.902 238 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 238 A C 2.272 179.749 177.584 -0.178 0.000 1.181 238 A CA 2.069 54.018 52.037 -0.147 0.000 0.623 238 A CB -0.765 18.158 19.000 -0.128 0.000 0.818 238 A HN 0.234 nan 8.150 nan 0.000 0.443 239 A N -0.039 122.618 122.820 -0.271 0.000 1.877 239 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 239 A C 2.104 179.563 177.584 -0.208 0.000 1.186 239 A CA 1.725 53.591 52.037 -0.285 0.000 0.620 239 A CB -0.466 18.240 19.000 -0.491 0.000 0.822 239 A HN 0.510 nan 8.150 nan 0.000 0.443 240 K N -0.446 119.801 120.400 -0.254 0.000 2.103 240 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 240 K C 1.971 178.545 176.600 -0.043 0.000 1.048 240 K CA 1.149 57.376 56.287 -0.099 0.000 0.930 240 K CB -0.391 32.054 32.500 -0.092 0.000 0.716 240 K HN 0.442 nan 8.250 nan 0.000 0.444 241 L N 2.066 123.248 121.223 -0.068 0.000 1.948 241 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 241 L C 2.388 179.249 176.870 -0.014 0.000 1.074 241 L CA 1.864 56.682 54.840 -0.035 0.000 0.753 241 L CB -0.810 41.220 42.059 -0.048 0.000 0.888 241 L HN 0.190 nan 8.230 nan 0.000 0.432 242 K N -0.206 120.166 120.400 -0.047 0.000 2.097 242 K HA -0.272 4.048 4.320 -0.001 0.000 0.214 242 K C 2.225 178.851 176.600 0.044 0.000 1.052 242 K CA 2.235 58.494 56.287 -0.047 0.000 0.932 242 K CB -0.287 32.104 32.500 -0.181 0.000 0.716 242 K HN 0.391 nan 8.250 nan 0.000 0.455 243 L N 0.273 121.525 121.223 0.049 0.000 1.976 243 L HA -0.214 4.126 4.340 -0.001 0.000 0.209 243 L C 2.900 179.852 176.870 0.137 0.000 1.071 243 L CA 2.187 57.116 54.840 0.147 0.000 0.746 243 L CB -0.974 41.169 42.059 0.140 0.000 0.890 243 L HN 0.523 nan 8.230 nan 0.000 0.432 244 T N -3.522 111.083 114.554 0.086 0.000 2.777 244 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 244 T C 1.841 176.586 174.700 0.075 0.000 1.040 244 T CA 1.649 63.791 62.100 0.070 0.000 1.141 244 T CB -0.917 67.979 68.868 0.046 0.000 0.868 244 T HN 0.490 nan 8.240 nan 0.000 0.444 245 T N -0.636 113.965 114.554 0.077 0.000 2.929 245 T HA -0.051 4.298 4.350 -0.001 0.000 0.271 245 T C 1.822 176.595 174.700 0.122 0.000 1.085 245 T CA 1.466 63.617 62.100 0.083 0.000 1.125 245 T CB -0.370 68.541 68.868 0.072 0.000 0.874 245 T HN 0.507 nan 8.240 nan 0.000 0.494 246 E N 1.539 121.841 120.200 0.169 0.000 2.033 246 E HA 0.060 4.409 4.350 -0.001 0.000 0.189 246 E C 2.032 178.701 176.600 0.114 0.000 0.979 246 E CA 0.790 57.310 56.400 0.200 0.000 0.802 246 E CB -0.696 29.221 29.700 0.361 0.000 0.763 246 E HN 0.587 nan 8.360 nan 0.000 0.449 247 I N 0.863 121.493 120.570 0.100 0.000 2.147 247 I HA -0.395 3.774 4.170 -0.001 0.000 0.245 247 I C 2.343 178.477 176.117 0.029 0.000 1.059 247 I CA 1.706 63.036 61.300 0.051 0.000 1.320 247 I CB -0.458 37.572 38.000 0.050 0.000 1.021 247 I HN 0.252 nan 8.210 nan 0.000 0.415 248 A N 0.069 122.915 122.820 0.043 0.000 1.970 248 A HA 0.043 4.362 4.320 -0.001 0.000 0.216 248 A C 2.489 180.094 177.584 0.035 0.000 1.170 248 A CA 1.350 53.405 52.037 0.030 0.000 0.645 248 A CB -0.629 18.391 19.000 0.035 0.000 0.816 248 A HN 0.445 nan 8.150 nan 0.000 0.447 249 A N 0.221 123.081 122.820 0.066 0.000 1.898 249 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 249 A C 2.052 179.662 177.584 0.042 0.000 1.181 249 A CA 1.409 53.505 52.037 0.098 0.000 0.620 249 A CB -0.564 18.536 19.000 0.166 0.000 0.819 249 A HN 0.481 nan 8.150 nan 0.000 0.442 250 I N -0.225 120.342 120.570 -0.005 0.000 2.286 250 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 250 I C 2.674 178.727 176.117 -0.106 0.000 1.115 250 I CA 0.975 62.203 61.300 -0.121 0.000 1.392 250 I CB -0.733 37.204 38.000 -0.105 0.000 1.065 250 I HN 0.407 nan 8.210 nan 0.000 0.418 251 G N 0.740 109.508 108.800 -0.054 0.000 2.476 251 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 251 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 251 G C 1.515 176.386 174.900 -0.047 0.000 1.164 251 G CA 0.598 45.669 45.100 -0.049 0.000 0.768 251 G HN 0.293 nan 8.290 nan 0.000 0.560 252 E N 0.605 120.788 120.200 -0.028 0.000 2.049 252 E HA -0.163 4.186 4.350 -0.001 0.000 0.198 252 E C 2.639 179.219 176.600 -0.035 0.000 1.007 252 E CA 1.033 57.423 56.400 -0.017 0.000 0.809 252 E CB -0.377 29.332 29.700 0.016 0.000 0.749 252 E HN 0.568 nan 8.360 nan 0.000 0.450 253 I N 0.843 121.370 120.570 -0.071 0.000 2.113 253 I HA -0.285 3.885 4.170 -0.001 0.000 0.238 253 I C 2.705 178.790 176.117 -0.053 0.000 1.070 253 I CA 1.193 62.455 61.300 -0.063 0.000 1.332 253 I CB -0.470 37.456 38.000 -0.124 0.000 1.044 253 I HN 0.085 nan 8.210 nan 0.000 0.402 254 K N 0.874 121.214 120.400 -0.101 0.000 2.030 254 K HA -0.328 3.992 4.320 -0.001 0.000 0.222 254 K C 2.232 178.790 176.600 -0.071 0.000 1.056 254 K CA 3.221 59.440 56.287 -0.113 0.000 0.957 254 K CB -0.400 32.029 32.500 -0.118 0.000 0.727 254 K HN 0.545 nan 8.250 nan 0.000 0.452 255 T N -0.662 113.856 114.554 -0.060 0.000 2.652 255 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 255 T C 1.705 176.372 174.700 -0.054 0.000 1.039 255 T CA 1.464 63.529 62.100 -0.059 0.000 1.153 255 T CB -0.399 68.435 68.868 -0.056 0.000 0.863 255 T HN 0.235 nan 8.240 nan 0.000 0.428 256 E N 1.134 121.314 120.200 -0.033 0.000 2.049 256 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 256 E C 2.583 179.180 176.600 -0.005 0.000 1.007 256 E CA 1.922 58.312 56.400 -0.016 0.000 0.809 256 E CB -1.311 28.397 29.700 0.013 0.000 0.749 256 E HN 0.669 nan 8.360 nan 0.000 0.450 257 T N 1.335 115.903 114.554 0.024 0.000 2.607 257 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 257 T C 1.881 176.593 174.700 0.020 0.000 1.049 257 T CA 1.740 63.874 62.100 0.056 0.000 1.162 257 T CB -0.339 68.566 68.868 0.062 0.000 0.863 257 T HN 0.284 nan 8.240 nan 0.000 0.424 258 E N 0.121 120.322 120.200 0.002 0.000 2.097 258 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 258 E C 2.290 178.971 176.600 0.135 0.000 1.000 258 E CA 1.582 58.021 56.400 0.065 0.000 0.804 258 E CB -0.093 29.634 29.700 0.045 0.000 0.740 258 E HN 0.444 nan 8.360 nan 0.000 0.454 259 T N -0.078 114.448 114.554 -0.047 0.000 2.588 259 T HA -0.166 4.184 4.350 -0.001 0.000 0.261 259 T C 1.895 176.425 174.700 -0.282 0.000 1.069 259 T CA 2.021 63.978 62.100 -0.239 0.000 1.172 259 T CB -0.784 67.885 68.868 -0.332 0.000 0.863 259 T HN 0.263 nan 8.240 nan 0.000 0.408 260 T N 2.138 116.584 114.554 -0.180 0.000 2.653 260 T HA -0.274 4.076 4.350 -0.001 0.000 0.267 260 T C 2.026 176.732 174.700 0.011 0.000 1.037 260 T CA 1.906 63.987 62.100 -0.032 0.000 1.159 260 T CB -0.372 68.521 68.868 0.041 0.000 0.859 260 T HN 0.158 nan 8.240 nan 0.000 0.449 261 R N 0.914 121.417 120.500 0.006 0.000 2.097 261 R HA -0.070 4.270 4.340 -0.001 0.000 0.236 261 R C 2.037 178.301 176.300 -0.060 0.000 1.135 261 R CA 1.745 57.820 56.100 -0.043 0.000 0.934 261 R CB -1.385 28.862 30.300 -0.088 0.000 0.846 261 R HN 0.503 nan 8.270 nan 0.000 0.431 262 F N -0.555 119.301 119.950 -0.156 0.000 2.120 262 F HA -0.285 4.242 4.527 -0.001 0.000 0.300 262 F C 2.103 177.856 175.800 -0.077 0.000 1.095 262 F CA 1.448 59.352 58.000 -0.160 0.000 1.249 262 F CB -0.533 38.339 39.000 -0.214 0.000 0.995 262 F HN 0.093 nan 8.300 nan 0.000 0.480 263 Y N -0.469 119.885 120.300 0.090 0.000 2.165 263 Y HA -0.189 4.361 4.550 -0.001 0.000 0.286 263 Y C 2.584 178.518 175.900 0.058 0.000 1.155 263 Y CA 0.428 58.582 58.100 0.091 0.000 1.164 263 Y CB -1.437 37.111 38.460 0.147 0.000 0.978 263 Y HN -0.148 nan 8.280 nan 0.000 0.513 264 V N 0.380 120.379 119.914 0.142 0.000 2.546 264 V HA -0.280 3.839 4.120 -0.001 0.000 0.254 264 V C 1.625 177.724 176.094 0.008 0.000 1.076 264 V CA 2.135 64.447 62.300 0.019 0.000 1.087 264 V CB -0.539 31.238 31.823 -0.076 0.000 0.674 264 V HN 0.277 nan 8.190 nan 0.000 0.470 265 D N -1.584 118.794 120.400 -0.037 0.000 2.378 265 D HA -0.113 4.527 4.640 -0.001 0.000 0.222 265 D C 1.722 178.005 176.300 -0.028 0.000 0.980 265 D CA 0.661 54.612 54.000 -0.082 0.000 0.907 265 D CB -0.109 40.590 40.800 -0.168 0.000 0.899 265 D HN 0.521 nan 8.370 nan 0.000 0.527 266 Y N 0.559 120.898 120.300 0.064 0.000 2.395 266 Y HA -0.048 4.501 4.550 -0.001 0.000 0.293 266 Y C 1.217 177.137 175.900 0.034 0.000 1.123 266 Y CA 0.738 58.869 58.100 0.052 0.000 1.227 266 Y CB 0.339 38.829 38.460 0.049 0.000 1.012 266 Y HN -0.136 nan 8.280 nan 0.000 0.552 267 D N -2.173 118.334 120.400 0.179 0.000 2.034 267 D HA -0.200 4.440 4.640 -0.001 0.000 0.191 267 D C 0.019 176.397 176.300 0.130 0.000 1.386 267 D CA 1.312 55.382 54.000 0.117 0.000 1.458 267 D CB -1.404 39.458 40.800 0.103 0.000 1.379 267 D HN 0.223 nan 8.370 nan 0.000 0.579 268 D N 1.283 121.767 120.400 0.141 0.000 2.429 268 D HA 0.036 4.676 4.640 -0.001 0.000 0.253 268 D C 1.486 177.878 176.300 0.153 0.000 1.294 268 D CA 0.162 54.241 54.000 0.131 0.000 1.063 268 D CB -0.153 40.683 40.800 0.061 0.000 1.096 268 D HN 0.364 nan 8.370 nan 0.000 0.516 269 L N 2.709 124.044 121.223 0.186 0.000 2.651 269 L HA -0.119 4.221 4.340 -0.001 0.000 0.236 269 L C 1.660 178.665 176.870 0.225 0.000 1.173 269 L CA 0.586 55.493 54.840 0.112 0.000 0.843 269 L CB -0.046 41.965 42.059 -0.079 0.000 0.964 269 L HN 0.472 nan 8.230 nan 0.000 0.454 270 M N -1.151 118.598 119.600 0.249 0.000 2.313 270 M HA 0.158 4.637 4.480 -0.001 0.000 0.273 270 M C 0.408 176.781 176.300 0.122 0.000 1.049 270 M CA 0.024 55.458 55.300 0.223 0.000 1.004 270 M CB 0.223 32.987 32.600 0.273 0.000 1.461 270 M HN 0.066 nan 8.290 nan 0.000 0.514 271 L N 2.018 123.295 121.223 0.090 0.000 2.513 271 L HA -0.044 4.296 4.340 -0.001 0.000 0.272 271 L C 1.553 178.427 176.870 0.005 0.000 1.187 271 L CA -0.013 54.831 54.840 0.007 0.000 0.895 271 L CB 0.986 43.023 42.059 -0.037 0.000 1.147 271 L HN 0.389 nan 8.230 nan 0.000 0.483 272 S N 4.980 120.663 115.700 -0.028 0.000 2.365 272 S HA -0.240 4.229 4.470 -0.001 0.000 0.225 272 S C 1.612 176.194 174.600 -0.030 0.000 1.039 272 S CA 1.451 59.641 58.200 -0.018 0.000 1.033 272 S CB -0.460 62.721 63.200 -0.031 0.000 0.887 272 S HN 0.695 nan 8.310 nan 0.000 0.447 273 L N 0.641 121.788 121.223 -0.126 0.000 1.951 273 L HA -0.146 4.194 4.340 -0.001 0.000 0.222 273 L C 2.781 179.615 176.870 -0.061 0.000 1.078 273 L CA 1.989 56.687 54.840 -0.238 0.000 0.778 273 L CB -1.013 40.619 42.059 -0.712 0.000 0.893 273 L HN 0.355 nan 8.230 nan 0.000 0.436 274 L N -0.002 121.207 121.223 -0.022 0.000 2.129 274 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 274 L C 2.530 179.559 176.870 0.264 0.000 1.087 274 L CA 1.752 56.725 54.840 0.221 0.000 0.757 274 L CB -0.346 41.829 42.059 0.194 0.000 0.896 274 L HN 0.109 nan 8.230 nan 0.000 0.434 275 K N -0.477 120.045 120.400 0.204 0.000 2.031 275 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 275 K C 2.075 178.761 176.600 0.144 0.000 1.049 275 K CA 1.258 57.659 56.287 0.190 0.000 0.939 275 K CB -0.127 32.418 32.500 0.076 0.000 0.717 275 K HN 0.252 nan 8.250 nan 0.000 0.438 276 E N 0.281 120.546 120.200 0.109 0.000 2.031 276 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 276 E C 2.013 178.697 176.600 0.139 0.000 0.994 276 E CA 1.323 57.782 56.400 0.099 0.000 0.800 276 E CB -0.601 29.144 29.700 0.076 0.000 0.752 276 E HN 0.341 nan 8.360 nan 0.000 0.447 277 A N 1.639 124.583 122.820 0.208 0.000 1.940 277 A HA -0.258 4.062 4.320 -0.001 0.000 0.221 277 A C 2.429 180.114 177.584 0.167 0.000 1.190 277 A CA 2.823 54.999 52.037 0.233 0.000 0.647 277 A CB -0.772 18.467 19.000 0.398 0.000 0.821 277 A HN 0.299 nan 8.150 nan 0.000 0.457 278 A N -0.744 122.190 122.820 0.191 0.000 1.930 278 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 278 A C 2.101 179.757 177.584 0.119 0.000 1.175 278 A CA 1.745 53.888 52.037 0.176 0.000 0.627 278 A CB -0.353 18.838 19.000 0.319 0.000 0.815 278 A HN 0.594 nan 8.150 nan 0.000 0.443 279 K N -0.306 120.156 120.400 0.103 0.000 2.062 279 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 279 K C 2.172 178.806 176.600 0.057 0.000 1.051 279 K CA 1.393 57.718 56.287 0.063 0.000 0.941 279 K CB -0.122 32.407 32.500 0.049 0.000 0.719 279 K HN 0.477 nan 8.250 nan 0.000 0.440 280 K N 1.260 121.702 120.400 0.070 0.000 2.026 280 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 280 K C 2.180 178.812 176.600 0.054 0.000 1.048 280 K CA 1.386 57.710 56.287 0.062 0.000 0.929 280 K CB -0.030 32.513 32.500 0.073 0.000 0.713 280 K HN 0.043 nan 8.250 nan 0.000 0.439 281 M N 0.699 120.334 119.600 0.059 0.000 2.108 281 M HA -0.248 4.231 4.480 -0.001 0.000 0.257 281 M C 2.023 178.337 176.300 0.023 0.000 1.071 281 M CA 1.746 57.074 55.300 0.046 0.000 1.093 281 M CB -0.393 32.238 32.600 0.052 0.000 1.345 281 M HN 0.262 nan 8.290 nan 0.000 0.403 282 I N -0.902 119.680 120.570 0.020 0.000 2.353 282 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 282 I C 2.121 178.250 176.117 0.021 0.000 1.119 282 I CA 0.770 62.072 61.300 0.004 0.000 1.417 282 I CB -0.774 37.227 38.000 0.003 0.000 1.078 282 I HN 0.352 nan 8.210 nan 0.000 0.421 283 N N 1.081 119.800 118.700 0.033 0.000 2.051 283 N HA -0.123 4.617 4.740 -0.001 0.000 0.192 283 N C 1.888 177.432 175.510 0.056 0.000 1.049 283 N CA 2.113 55.189 53.050 0.042 0.000 0.845 283 N CB -0.528 37.984 38.487 0.042 0.000 1.031 283 N HN 0.240 nan 8.380 nan 0.000 0.425 284 T N 1.044 115.631 114.554 0.055 0.000 2.680 284 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 284 T C 2.206 176.960 174.700 0.089 0.000 1.033 284 T CA 1.538 63.677 62.100 0.065 0.000 1.152 284 T CB -0.926 67.971 68.868 0.047 0.000 0.859 284 T HN 0.492 nan 8.240 nan 0.000 0.452 285 C N 1.985 121.325 119.300 0.067 0.000 2.436 285 C HA -0.098 4.361 4.460 -0.001 0.000 0.277 285 C C 2.615 177.699 174.990 0.158 0.000 1.241 285 C CA 1.255 60.327 59.018 0.090 0.000 1.721 285 C CB -1.531 26.217 27.740 0.013 0.000 2.043 285 C HN 0.552 nan 8.230 nan 0.000 0.472 286 N N 0.771 119.530 118.700 0.099 0.000 2.094 286 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 286 N C 1.759 177.340 175.510 0.118 0.000 1.023 286 N CA 2.189 55.297 53.050 0.096 0.000 0.857 286 N CB -0.441 38.081 38.487 0.059 0.000 1.013 286 N HN 0.711 nan 8.380 nan 0.000 0.426 287 E N -1.456 118.817 120.200 0.122 0.000 2.106 287 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 287 E C 1.508 178.205 176.600 0.162 0.000 0.984 287 E CA 0.726 57.196 56.400 0.118 0.000 0.806 287 E CB -0.216 29.546 29.700 0.103 0.000 0.750 287 E HN 0.525 nan 8.360 nan 0.000 0.458 288 Y N 1.683 122.029 120.300 0.076 0.000 2.256 288 Y HA -0.237 4.312 4.550 -0.001 0.000 0.288 288 Y C 2.062 178.063 175.900 0.167 0.000 1.155 288 Y CA 1.385 59.544 58.100 0.099 0.000 1.203 288 Y CB 0.169 38.667 38.460 0.062 0.000 0.980 288 Y HN -0.030 nan 8.280 nan 0.000 0.530 289 Q N 0.383 120.266 119.800 0.138 0.000 2.245 289 Q HA -0.081 4.259 4.340 -0.001 0.000 0.201 289 Q C 1.874 177.893 176.000 0.031 0.000 0.955 289 Q CA 1.193 57.047 55.803 0.086 0.000 0.870 289 Q CB -0.020 28.813 28.738 0.158 0.000 0.945 289 Q HN 0.566 nan 8.270 nan 0.000 0.461 290 K N 0.397 120.822 120.400 0.042 0.000 2.017 290 K HA 0.032 4.352 4.320 -0.001 0.000 0.207 290 K C 2.267 178.870 176.600 0.006 0.000 1.035 290 K CA 0.443 56.745 56.287 0.026 0.000 0.947 290 K CB -0.029 32.495 32.500 0.039 0.000 0.749 290 K HN 0.004 nan 8.250 nan 0.000 0.443 291 R N 0.415 120.929 120.500 0.022 0.000 2.088 291 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 291 R C 1.884 178.183 176.300 -0.002 0.000 1.136 291 R CA 1.227 57.340 56.100 0.022 0.000 0.926 291 R CB -0.658 29.673 30.300 0.052 0.000 0.837 291 R HN 0.370 nan 8.270 nan 0.000 0.429 292 H N 0.000 118.991 119.070 -0.132 0.000 2.539 292 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 292 H CA 0.000 55.927 56.048 -0.202 0.000 1.023 292 H CB 0.000 29.509 29.762 -0.422 0.000 1.292 292 H HN 0.000 nan 8.280 nan 0.000 0.496