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 3m0g_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSERLKEVQ DAVETAXAAA IGRLPAGDLR DAXAYAAQGG KRLRAFLAIE DATA SEQUENCE SAAIHGISXA QAXPAALAVE ALHAYSLVHD DXPCXDNDDL RRGLPTVHKK DATA SEQUENCE WDDATAVLAG DALQTLAFEL CTDPVLGSAE NRVALVAALA QASGAEGXVY DATA SEQUENCE GQALDIAAET AAVPLTLDEI IRLQAGKTGA LISFAAQAGA ILAGADRGPL DATA SEQUENCE TAYATALGLA FQIADDILDV XXXXXXXXXX XXXXXXXXKA TFVSLLGLAG DATA SEQUENCE AKSRAADLVA EAEAALAPYG EAASTLRACA RYVIER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 L N 4.799 126.009 121.223 -0.022 0.000 2.046 3 L HA 0.136 4.476 4.340 0.000 0.000 0.208 3 L C 2.348 179.119 176.870 -0.166 0.000 1.077 3 L CA 2.789 57.588 54.840 -0.068 0.000 0.747 3 L CB -0.717 41.269 42.059 -0.122 0.000 0.896 3 L HN 0.735 nan 8.230 nan 0.000 0.432 4 S N -0.991 114.621 115.700 -0.147 0.000 2.356 4 S HA -0.244 4.226 4.470 0.000 0.000 0.223 4 S C 2.069 176.608 174.600 -0.102 0.000 1.032 4 S CA 1.515 59.619 58.200 -0.159 0.000 1.005 4 S CB -0.384 62.757 63.200 -0.098 0.000 0.867 4 S HN 0.638 nan 8.310 nan 0.000 0.449 5 E N 0.102 120.271 120.200 -0.051 0.000 2.051 5 E HA -0.207 4.143 4.350 0.000 0.000 0.192 5 E C 2.341 178.944 176.600 0.005 0.000 0.991 5 E CA 0.998 57.386 56.400 -0.020 0.000 0.799 5 E CB -0.160 29.535 29.700 -0.008 0.000 0.748 5 E HN 0.263 nan 8.360 nan 0.000 0.449 6 R N 0.464 120.985 120.500 0.035 0.000 2.096 6 R HA -0.128 4.212 4.340 0.000 0.000 0.235 6 R C 2.286 178.709 176.300 0.204 0.000 1.127 6 R CA 0.901 57.082 56.100 0.136 0.000 0.968 6 R CB -0.765 29.666 30.300 0.219 0.000 0.861 6 R HN 0.235 nan 8.270 nan 0.000 0.440 7 L N 0.730 121.952 121.223 -0.001 0.000 2.046 7 L HA -0.102 4.238 4.340 0.000 0.000 0.208 7 L C 1.970 178.809 176.870 -0.052 0.000 1.077 7 L CA 1.871 56.593 54.840 -0.196 0.000 0.747 7 L CB -0.645 41.113 42.059 -0.501 0.000 0.896 7 L HN 0.102 nan 8.230 nan 0.000 0.432 8 K N -0.082 120.292 120.400 -0.043 0.000 2.057 8 K HA -0.148 4.172 4.320 0.000 0.000 0.206 8 K C 1.977 178.586 176.600 0.015 0.000 1.050 8 K CA 1.316 57.593 56.287 -0.017 0.000 0.935 8 K CB 0.032 32.519 32.500 -0.022 0.000 0.715 8 K HN 0.480 nan 8.250 nan 0.000 0.439 9 E N -0.004 120.215 120.200 0.032 0.000 2.077 9 E HA -0.145 4.205 4.350 0.000 0.000 0.193 9 E C 2.006 178.636 176.600 0.051 0.000 0.989 9 E CA 1.149 57.571 56.400 0.037 0.000 0.800 9 E CB 0.041 29.762 29.700 0.036 0.000 0.746 9 E HN -0.013 nan 8.360 nan 0.000 0.452 10 V N 1.188 121.159 119.914 0.094 0.000 2.307 10 V HA -0.292 3.828 4.120 0.000 0.000 0.245 10 V C 2.234 178.376 176.094 0.079 0.000 1.045 10 V CA 1.857 64.224 62.300 0.111 0.000 1.024 10 V CB -0.479 31.492 31.823 0.246 0.000 0.651 10 V HN 0.251 nan 8.190 nan 0.000 0.449 11 Q N -0.337 119.501 119.800 0.065 0.000 2.045 11 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 11 Q C 2.082 178.101 176.000 0.032 0.000 0.991 11 Q CA 2.137 57.965 55.803 0.041 0.000 0.851 11 Q CB -0.283 28.468 28.738 0.021 0.000 0.911 11 Q HN 0.608 nan 8.270 nan 0.000 0.418 12 D N -0.129 120.286 120.400 0.026 0.000 2.144 12 D HA -0.117 4.524 4.640 0.000 0.000 0.199 12 D C 1.712 178.024 176.300 0.021 0.000 0.984 12 D CA 1.342 55.354 54.000 0.020 0.000 0.834 12 D CB -0.197 40.612 40.800 0.016 0.000 0.955 12 D HN 0.295 nan 8.370 nan 0.000 0.465 13 A N 0.498 123.332 122.820 0.024 0.000 1.897 13 A HA -0.086 4.235 4.320 0.000 0.000 0.215 13 A C 2.511 180.108 177.584 0.022 0.000 1.181 13 A CA 0.967 53.016 52.037 0.020 0.000 0.620 13 A CB -0.628 18.382 19.000 0.017 0.000 0.821 13 A HN 0.130 nan 8.150 nan 0.000 0.443 14 V N 0.034 119.965 119.914 0.029 0.000 2.358 14 V HA -0.234 3.886 4.120 0.000 0.000 0.246 14 V C 2.554 178.665 176.094 0.028 0.000 1.047 14 V CA 2.362 64.681 62.300 0.031 0.000 1.035 14 V CB -0.727 31.122 31.823 0.042 0.000 0.658 14 V HN 0.718 nan 8.190 nan 0.000 0.452 15 E N 0.555 120.771 120.200 0.027 0.000 2.085 15 E HA -0.213 4.137 4.350 0.000 0.000 0.194 15 E C 2.162 178.775 176.600 0.021 0.000 0.994 15 E CA 2.265 58.679 56.400 0.023 0.000 0.801 15 E CB -0.388 29.323 29.700 0.019 0.000 0.743 15 E HN 0.635 nan 8.360 nan 0.000 0.453 16 T N 0.677 115.243 114.554 0.019 0.000 2.737 16 T HA 0.064 4.414 4.350 0.000 0.000 0.265 16 T C 0.993 175.704 174.700 0.018 0.000 1.038 16 T CA 0.816 62.926 62.100 0.018 0.000 1.144 16 T CB -0.471 68.407 68.868 0.015 0.000 0.866 16 T HN 0.366 nan 8.240 nan 0.000 0.434 20 A N 0.693 123.525 122.820 0.020 0.000 1.883 20 A HA 0.195 4.515 4.320 0.000 0.000 0.217 20 A C 2.430 180.024 177.584 0.015 0.000 1.186 20 A CA 2.916 54.963 52.037 0.017 0.000 0.624 20 A CB -1.168 17.841 19.000 0.015 0.000 0.822 20 A HN 1.747 nan 8.150 nan 0.000 0.444 21 A N -0.272 122.557 122.820 0.015 0.000 1.883 21 A HA -0.119 4.201 4.320 0.000 0.000 0.217 21 A C 2.128 179.719 177.584 0.011 0.000 1.186 21 A CA 1.695 53.739 52.037 0.013 0.000 0.624 21 A CB -0.600 18.408 19.000 0.013 0.000 0.822 21 A HN 0.515 nan 8.150 nan 0.000 0.444 22 I N -0.488 120.090 120.570 0.013 0.000 2.546 22 I HA -0.110 4.060 4.170 0.000 0.000 0.255 22 I C 2.579 178.703 176.117 0.012 0.000 1.163 22 I CA 0.747 62.053 61.300 0.010 0.000 1.457 22 I CB -0.436 37.572 38.000 0.013 0.000 1.092 22 I HN 0.398 nan 8.210 nan 0.000 0.434 23 G N 1.901 110.711 108.800 0.016 0.000 2.450 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 23 G C 1.695 176.603 174.900 0.014 0.000 1.130 23 G CA 0.581 45.692 45.100 0.018 0.000 0.760 23 G HN 0.466 nan 8.290 nan 0.000 0.557 24 R N -0.033 120.474 120.500 0.011 0.000 2.275 24 R HA 0.242 4.582 4.340 0.000 0.000 0.199 24 R C 0.613 176.917 176.300 0.007 0.000 0.989 24 R CA -0.207 55.898 56.100 0.009 0.000 1.016 24 R CB -0.525 29.781 30.300 0.009 0.000 0.918 24 R HN 0.260 nan 8.270 nan 0.000 0.473 25 L N 2.913 124.139 121.223 0.005 0.000 2.467 25 L HA 0.220 4.560 4.340 0.000 0.000 0.270 25 L C -1.769 175.102 176.870 0.002 0.000 1.205 25 L CA -2.168 52.673 54.840 0.001 0.000 0.828 25 L CB -0.086 41.970 42.059 -0.004 0.000 1.101 25 L HN -0.043 nan 8.230 nan 0.000 0.479 26 P HA 0.065 nan 4.420 nan 0.000 0.269 26 P C -0.587 176.715 177.300 0.003 0.000 1.209 26 P CA -0.360 62.742 63.100 0.002 0.000 0.776 26 P CB 0.533 32.233 31.700 0.000 0.000 0.876 27 A N 1.727 124.553 122.820 0.009 0.000 2.448 27 A HA 0.542 4.862 4.320 0.000 0.000 0.239 27 A C 0.822 178.414 177.584 0.013 0.000 1.080 27 A CA 0.977 53.023 52.037 0.015 0.000 0.779 27 A CB -0.817 18.195 19.000 0.021 0.000 1.026 27 A HN 0.884 nan 8.150 nan 0.000 0.499 28 G N -0.196 108.616 108.800 0.020 0.000 2.369 28 G HA2 0.205 4.165 3.960 0.000 0.000 0.307 28 G HA3 0.205 4.165 3.960 0.000 0.000 0.307 28 G C -0.106 174.804 174.900 0.017 0.000 1.327 28 G CA 0.134 45.247 45.100 0.022 0.000 0.963 28 G HN 0.475 nan 8.290 nan 0.000 0.590 29 D N -0.672 119.743 120.400 0.025 0.000 2.149 29 D HA -0.118 4.522 4.640 0.000 0.000 0.198 29 D C 2.619 178.761 176.300 -0.264 0.000 0.990 29 D CA 1.540 55.534 54.000 -0.011 0.000 0.839 29 D CB 0.150 40.992 40.800 0.069 0.000 0.948 29 D HN 0.268 nan 8.370 nan 0.000 0.460 30 L N 1.165 122.283 121.223 -0.175 0.000 2.017 30 L HA -0.137 4.204 4.340 0.000 0.000 0.208 30 L C 2.363 179.122 176.870 -0.185 0.000 1.073 30 L CA 1.638 56.361 54.840 -0.196 0.000 0.745 30 L CB -0.322 41.675 42.059 -0.103 0.000 0.894 30 L HN -0.161 nan 8.230 nan 0.000 0.432 31 R N -0.618 119.817 120.500 -0.108 0.000 2.075 31 R HA -0.155 4.185 4.340 0.000 0.000 0.232 31 R C 1.913 178.170 176.300 -0.071 0.000 1.126 31 R CA 1.750 57.809 56.100 -0.069 0.000 0.963 31 R CB -0.354 29.932 30.300 -0.023 0.000 0.858 31 R HN 0.462 nan 8.270 nan 0.000 0.435 32 D N 0.952 121.314 120.400 -0.063 0.000 2.123 32 D HA -0.113 4.527 4.640 0.000 0.000 0.196 32 D C 0.968 177.169 176.300 -0.165 0.000 0.992 32 D CA 1.276 55.290 54.000 0.022 0.000 0.833 32 D CB -0.509 40.426 40.800 0.225 0.000 0.954 32 D HN 0.365 nan 8.370 nan 0.000 0.455 36 Y N 1.695 122.028 120.300 0.055 0.000 2.181 36 Y HA 0.043 4.593 4.550 0.000 0.000 0.288 36 Y C 2.560 178.512 175.900 0.087 0.000 1.146 36 Y CA 2.567 60.744 58.100 0.129 0.000 1.164 36 Y CB -0.186 38.457 38.460 0.306 0.000 0.982 36 Y HN 0.408 nan 8.280 nan 0.000 0.515 37 A N -0.030 122.886 122.820 0.161 0.000 1.969 37 A HA 0.027 4.348 4.320 0.000 0.000 0.218 37 A C 2.162 179.743 177.584 -0.006 0.000 1.169 37 A CA 1.410 53.487 52.037 0.067 0.000 0.635 37 A CB -1.157 17.889 19.000 0.076 0.000 0.810 37 A HN 0.538 nan 8.150 nan 0.000 0.445 38 A N -1.103 121.721 122.820 0.007 0.000 2.275 38 A HA 0.247 4.567 4.320 0.000 0.000 0.212 38 A C 0.908 178.491 177.584 -0.002 0.000 1.201 38 A CA -0.158 51.884 52.037 0.008 0.000 0.843 38 A CB -0.133 18.879 19.000 0.020 0.000 0.873 38 A HN 0.615 nan 8.150 nan 0.000 0.492 39 Q N -0.407 119.372 119.800 -0.036 0.000 2.288 39 Q HA 0.455 4.795 4.340 0.000 0.000 0.254 39 Q C 0.899 176.868 176.000 -0.051 0.000 0.932 39 Q CA 0.660 56.436 55.803 -0.046 0.000 0.902 39 Q CB 0.933 29.622 28.738 -0.081 0.000 1.203 39 Q HN 0.728 nan 8.270 nan 0.000 0.415 40 G N 1.249 110.037 108.800 -0.020 0.000 2.645 40 G HA2 0.092 4.052 3.960 0.000 0.000 0.239 40 G HA3 0.092 4.052 3.960 0.000 0.000 0.239 40 G C 0.076 174.986 174.900 0.018 0.000 1.331 40 G CA -0.423 44.672 45.100 -0.009 0.000 0.890 40 G HN 1.409 nan 8.290 nan 0.000 0.572 41 G N -1.623 107.193 108.800 0.027 0.000 2.663 41 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 41 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 41 G C 0.671 175.606 174.900 0.058 0.000 1.246 41 G CA 0.733 45.869 45.100 0.060 0.000 0.795 41 G HN 2.114 nan 8.290 nan 0.000 0.627 42 K N 0.274 120.717 120.400 0.072 0.000 2.365 42 K HA 0.020 4.340 4.320 0.000 0.000 0.199 42 K C 1.171 177.801 176.600 0.049 0.000 1.045 42 K CA 1.143 57.468 56.287 0.063 0.000 0.962 42 K CB 0.084 32.646 32.500 0.102 0.000 0.759 42 K HN 0.764 nan 8.250 nan 0.000 0.469 43 R N 0.011 120.549 120.500 0.063 0.000 3.656 43 R HA -0.156 4.184 4.340 0.000 0.000 0.297 43 R C 0.960 177.313 176.300 0.088 0.000 1.166 43 R CA 0.796 56.937 56.100 0.069 0.000 0.799 43 R CB -2.629 27.717 30.300 0.077 0.000 1.285 43 R HN 0.429 nan 8.270 nan 0.000 0.477 44 L N 0.967 122.229 121.223 0.065 0.000 2.013 44 L HA -0.164 4.176 4.340 0.000 0.000 0.212 44 L C 2.388 179.331 176.870 0.121 0.000 1.073 44 L CA 2.310 57.209 54.840 0.098 0.000 0.753 44 L CB -0.217 41.889 42.059 0.079 0.000 0.890 44 L HN 0.303 nan 8.230 nan 0.000 0.432 45 R N -0.639 119.871 120.500 0.015 0.000 2.066 45 R HA -0.027 4.313 4.340 0.000 0.000 0.232 45 R C 2.306 178.644 176.300 0.063 0.000 1.131 45 R CA 1.262 57.368 56.100 0.011 0.000 0.955 45 R CB -0.779 29.485 30.300 -0.061 0.000 0.851 45 R HN 0.520 nan 8.270 nan 0.000 0.432 46 A N 0.802 123.667 122.820 0.074 0.000 1.940 46 A HA -0.216 4.104 4.320 0.000 0.000 0.219 46 A C 1.979 179.615 177.584 0.086 0.000 1.176 46 A CA 1.276 53.357 52.037 0.073 0.000 0.631 46 A CB -0.643 18.403 19.000 0.077 0.000 0.814 46 A HN 0.390 nan 8.150 nan 0.000 0.446 47 F N 0.353 120.295 119.950 -0.013 0.000 2.113 47 F HA -0.082 4.445 4.527 0.000 0.000 0.297 47 F C 1.899 177.686 175.800 -0.022 0.000 1.103 47 F CA 1.638 59.627 58.000 -0.019 0.000 1.248 47 F CB -0.212 38.780 39.000 -0.013 0.000 0.999 47 F HN 0.130 nan 8.300 nan 0.000 0.475 48 L N -0.153 121.136 121.223 0.110 0.000 2.131 48 L HA -0.206 4.134 4.340 0.000 0.000 0.210 48 L C 2.718 179.522 176.870 -0.110 0.000 1.092 48 L CA 1.034 55.881 54.840 0.012 0.000 0.759 48 L CB -1.097 41.028 42.059 0.109 0.000 0.903 48 L HN 0.287 nan 8.230 nan 0.000 0.435 49 A N 0.365 123.123 122.820 -0.104 0.000 1.854 49 A HA -0.142 4.178 4.320 0.000 0.000 0.214 49 A C 2.172 179.655 177.584 -0.169 0.000 1.192 49 A CA 1.328 53.278 52.037 -0.146 0.000 0.611 49 A CB -0.569 18.370 19.000 -0.102 0.000 0.832 49 A HN 0.306 nan 8.150 nan 0.000 0.442 50 I N -0.248 120.215 120.570 -0.178 0.000 2.286 50 I HA -0.192 3.978 4.170 0.000 0.000 0.248 50 I C 2.301 178.252 176.117 -0.276 0.000 1.115 50 I CA 1.111 62.290 61.300 -0.201 0.000 1.392 50 I CB -0.204 37.685 38.000 -0.186 0.000 1.065 50 I HN 0.269 nan 8.210 nan 0.000 0.418 51 E N 0.429 120.385 120.200 -0.406 0.000 2.112 51 E HA -0.120 4.230 4.350 0.000 0.000 0.190 51 E C 2.374 178.790 176.600 -0.306 0.000 0.979 51 E CA 1.540 57.675 56.400 -0.442 0.000 0.814 51 E CB -0.298 29.003 29.700 -0.666 0.000 0.762 51 E HN 0.517 nan 8.360 nan 0.000 0.460 52 S N 0.579 116.128 115.700 -0.253 0.000 2.436 52 S HA 0.098 4.568 4.470 0.000 0.000 0.228 52 S C 2.158 176.703 174.600 -0.092 0.000 1.014 52 S CA 0.735 58.815 58.200 -0.200 0.000 0.950 52 S CB 0.043 63.140 63.200 -0.172 0.000 0.784 52 S HN 0.209 nan 8.310 nan 0.000 0.504 53 A N 2.260 125.006 122.820 -0.122 0.000 1.898 53 A HA 0.383 4.703 4.320 0.000 0.000 0.216 53 A C 2.555 180.105 177.584 -0.057 0.000 1.181 53 A CA 1.502 53.492 52.037 -0.077 0.000 0.620 53 A CB -1.523 17.416 19.000 -0.101 0.000 0.819 53 A HN 0.821 nan 8.150 nan 0.000 0.442 54 A N 0.227 122.974 122.820 -0.120 0.000 1.917 54 A HA -0.173 4.147 4.320 0.000 0.000 0.219 54 A C 2.064 179.562 177.584 -0.144 0.000 1.182 54 A CA 1.702 53.663 52.037 -0.127 0.000 0.633 54 A CB -0.744 18.158 19.000 -0.164 0.000 0.819 54 A HN 0.520 nan 8.150 nan 0.000 0.448 55 I N -1.264 119.176 120.570 -0.216 0.000 2.423 55 I HA -0.245 3.925 4.170 0.000 0.000 0.254 55 I C 1.434 177.317 176.117 -0.391 0.000 1.151 55 I CA 1.282 62.365 61.300 -0.361 0.000 1.421 55 I CB -0.381 37.227 38.000 -0.653 0.000 1.079 55 I HN 0.400 nan 8.210 nan 0.000 0.431 56 H N 0.195 119.173 119.070 -0.153 0.000 2.519 56 H HA 0.276 4.832 4.556 0.000 0.000 0.289 56 H C 1.415 176.706 175.328 -0.062 0.000 1.040 56 H CA 0.458 56.459 56.048 -0.078 0.000 1.165 56 H CB 0.107 29.826 29.762 -0.071 0.000 1.462 56 H HN 0.306 nan 8.280 nan 0.000 0.555 57 G N 0.846 109.637 108.800 -0.014 0.000 2.153 57 G HA2 -0.304 3.657 3.960 0.000 0.000 0.252 57 G HA3 -0.304 3.657 3.960 0.000 0.000 0.252 57 G C 0.127 175.018 174.900 -0.015 0.000 0.994 57 G CA 0.175 45.263 45.100 -0.021 0.000 0.698 57 G HN 0.400 nan 8.290 nan 0.000 0.521 58 I N 1.815 122.376 120.570 -0.014 0.000 2.353 58 I HA 0.377 4.547 4.170 0.000 0.000 0.293 58 I C 1.420 177.512 176.117 -0.042 0.000 0.992 58 I CA -0.150 61.135 61.300 -0.024 0.000 1.268 58 I CB 1.503 39.488 38.000 -0.026 0.000 1.387 58 I HN 0.361 nan 8.210 nan 0.000 0.478 62 Q N 0.630 120.418 119.800 -0.021 0.000 2.119 62 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 62 Q C 1.231 177.216 176.000 -0.025 0.000 0.972 62 Q CA 1.178 56.969 55.803 -0.020 0.000 0.847 62 Q CB -0.161 28.564 28.738 -0.022 0.000 0.903 62 Q HN 0.824 nan 8.270 nan 0.000 0.433 66 A N 0.565 123.402 122.820 0.028 0.000 1.897 66 A HA 0.271 4.591 4.320 0.000 0.000 0.215 66 A C 2.199 179.828 177.584 0.074 0.000 1.181 66 A CA 2.213 54.286 52.037 0.061 0.000 0.620 66 A CB -1.053 17.951 19.000 0.007 0.000 0.821 66 A HN 0.273 nan 8.150 nan 0.000 0.443 67 A N -0.130 122.708 122.820 0.030 0.000 1.902 67 A HA -0.040 4.280 4.320 0.000 0.000 0.217 67 A C 2.168 179.782 177.584 0.049 0.000 1.181 67 A CA 1.455 53.513 52.037 0.034 0.000 0.623 67 A CB -0.594 18.413 19.000 0.011 0.000 0.818 67 A HN 0.462 nan 8.150 nan 0.000 0.443 68 L N -0.871 120.374 121.223 0.037 0.000 2.046 68 L HA -0.211 4.130 4.340 0.000 0.000 0.208 68 L C 3.146 180.032 176.870 0.027 0.000 1.077 68 L CA 1.108 55.966 54.840 0.031 0.000 0.747 68 L CB -0.619 41.453 42.059 0.022 0.000 0.896 68 L HN 0.464 nan 8.230 nan 0.000 0.432 69 A N -0.592 122.243 122.820 0.025 0.000 1.883 69 A HA -0.209 4.111 4.320 0.000 0.000 0.217 69 A C 2.385 179.952 177.584 -0.029 0.000 1.186 69 A CA 2.029 54.051 52.037 -0.024 0.000 0.624 69 A CB -0.961 18.016 19.000 -0.037 0.000 0.822 69 A HN 0.226 nan 8.150 nan 0.000 0.444 70 V N -0.065 119.890 119.914 0.069 0.000 2.427 70 V HA -0.155 3.965 4.120 0.000 0.000 0.248 70 V C 2.385 178.523 176.094 0.074 0.000 1.051 70 V CA 2.360 64.711 62.300 0.085 0.000 1.048 70 V CB -0.534 31.438 31.823 0.249 0.000 0.666 70 V HN 0.554 nan 8.190 nan 0.000 0.456 71 E N 0.346 120.592 120.200 0.076 0.000 2.072 71 E HA -0.116 4.234 4.350 0.000 0.000 0.191 71 E C 2.300 178.955 176.600 0.092 0.000 0.985 71 E CA 1.378 57.836 56.400 0.098 0.000 0.801 71 E CB -0.571 29.176 29.700 0.079 0.000 0.750 71 E HN 0.655 nan 8.360 nan 0.000 0.452 72 A N 1.893 124.743 122.820 0.051 0.000 1.883 72 A HA -0.166 4.154 4.320 0.000 0.000 0.217 72 A C 2.204 179.833 177.584 0.075 0.000 1.186 72 A CA 1.124 53.185 52.037 0.039 0.000 0.624 72 A CB -0.613 18.389 19.000 0.003 0.000 0.822 72 A HN 0.223 nan 8.150 nan 0.000 0.444 73 L N -0.519 120.738 121.223 0.057 0.000 2.046 73 L HA -0.181 4.159 4.340 0.000 0.000 0.208 73 L C 2.342 179.276 176.870 0.106 0.000 1.077 73 L CA 2.642 57.563 54.840 0.136 0.000 0.747 73 L CB -1.316 40.719 42.059 -0.039 0.000 0.896 73 L HN 0.711 nan 8.230 nan 0.000 0.432 74 H N -0.395 118.655 119.070 -0.034 0.000 2.353 74 H HA -0.144 4.412 4.556 0.000 0.000 0.300 74 H C 1.952 177.223 175.328 -0.094 0.000 1.090 74 H CA 1.435 57.436 56.048 -0.077 0.000 1.327 74 H CB 0.513 30.253 29.762 -0.037 0.000 1.383 74 H HN 0.404 nan 8.280 nan 0.000 0.508 75 A N 1.018 123.782 122.820 -0.093 0.000 1.877 75 A HA -0.237 4.083 4.320 0.000 0.000 0.216 75 A C 2.369 179.867 177.584 -0.144 0.000 1.186 75 A CA 1.585 53.542 52.037 -0.133 0.000 0.620 75 A CB -1.449 17.541 19.000 -0.016 0.000 0.822 75 A HN 0.785 nan 8.150 nan 0.000 0.443 76 Y N 1.442 121.648 120.300 -0.157 0.000 2.224 76 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 76 Y C 2.568 178.298 175.900 -0.283 0.000 1.146 76 Y CA 1.977 59.937 58.100 -0.233 0.000 1.182 76 Y CB -0.598 37.731 38.460 -0.218 0.000 0.983 76 Y HN 0.376 nan 8.280 nan 0.000 0.524 77 S N 1.143 116.202 115.700 -1.068 0.000 2.368 77 S HA -0.223 4.247 4.470 0.000 0.000 0.225 77 S C 1.877 176.230 174.600 -0.411 0.000 1.030 77 S CA 1.612 59.273 58.200 -0.900 0.000 0.999 77 S CB -1.170 61.657 63.200 -0.622 0.000 0.844 77 S HN 0.603 nan 8.310 nan 0.000 0.459 78 L N 1.109 122.118 121.223 -0.356 0.000 2.046 78 L HA -0.052 4.288 4.340 0.000 0.000 0.208 78 L C 2.793 179.619 176.870 -0.074 0.000 1.077 78 L CA 1.034 55.754 54.840 -0.201 0.000 0.747 78 L CB -0.867 41.040 42.059 -0.253 0.000 0.896 78 L HN 0.230 nan 8.230 nan 0.000 0.432 79 V N -0.408 119.461 119.914 -0.075 0.000 2.287 79 V HA -0.354 3.766 4.120 0.000 0.000 0.248 79 V C 2.333 178.528 176.094 0.169 0.000 1.053 79 V CA 2.099 64.434 62.300 0.059 0.000 1.027 79 V CB -0.822 31.027 31.823 0.044 0.000 0.646 79 V HN 0.511 nan 8.190 nan 0.000 0.447 80 H N -0.837 118.242 119.070 0.015 0.000 2.395 80 H HA -0.117 4.439 4.556 0.000 0.000 0.299 80 H C 2.160 177.474 175.328 -0.023 0.000 1.070 80 H CA 1.017 57.073 56.048 0.014 0.000 1.356 80 H CB 0.103 29.892 29.762 0.044 0.000 1.401 80 H HN 0.405 nan 8.280 nan 0.000 0.524 81 D N 0.728 121.176 120.400 0.079 0.000 2.178 81 D HA -0.082 4.558 4.640 0.000 0.000 0.202 81 D C 0.554 176.869 176.300 0.024 0.000 0.974 81 D CA 0.826 54.842 54.000 0.027 0.000 0.841 81 D CB -0.305 40.489 40.800 -0.009 0.000 0.953 81 D HN 0.340 nan 8.370 nan 0.000 0.478 88 N N 1.557 120.254 118.700 -0.004 0.000 2.708 88 N HA -0.134 4.606 4.740 0.000 0.000 0.255 88 N C -1.468 174.097 175.510 0.091 0.000 1.046 88 N CA 0.429 53.490 53.050 0.018 0.000 0.715 88 N CB -0.540 37.954 38.487 0.011 0.000 0.895 88 N HN 0.076 nan 8.380 nan 0.000 0.545 89 D N 0.858 121.343 120.400 0.142 0.000 2.232 89 D HA 0.136 4.776 4.640 0.000 0.000 0.242 89 D C 0.599 177.021 176.300 0.203 0.000 1.093 89 D CA -0.368 53.718 54.000 0.144 0.000 0.845 89 D CB 1.338 42.204 40.800 0.110 0.000 1.124 89 D HN 0.207 nan 8.370 nan 0.000 0.467 90 D N 0.666 121.135 120.400 0.114 0.000 2.249 90 D HA 0.007 4.647 4.640 0.000 0.000 0.205 90 D C 0.304 176.623 176.300 0.031 0.000 0.962 90 D CA 0.611 54.640 54.000 0.048 0.000 0.860 90 D CB 0.489 41.306 40.800 0.028 0.000 0.955 90 D HN 0.166 nan 8.370 nan 0.000 0.505 91 L N -0.014 121.241 121.223 0.055 0.000 2.362 91 L HA 0.442 4.782 4.340 0.000 0.000 0.271 91 L C -0.277 176.631 176.870 0.064 0.000 1.002 91 L CA -0.868 54.004 54.840 0.053 0.000 0.818 91 L CB 2.041 44.123 42.059 0.038 0.000 1.298 91 L HN -0.265 nan 8.230 nan 0.000 0.420 92 R N 2.915 123.455 120.500 0.067 0.000 2.483 92 R HA 0.492 4.832 4.340 0.000 0.000 0.303 92 R C -0.185 176.135 176.300 0.032 0.000 0.987 92 R CA -0.572 55.560 56.100 0.052 0.000 0.881 92 R CB 0.733 31.069 30.300 0.060 0.000 1.177 92 R HN 0.632 nan 8.270 nan 0.000 0.451 93 R N 2.926 123.441 120.500 0.025 0.000 3.322 93 R HA -0.225 4.115 4.340 0.000 0.000 0.253 93 R C 0.417 176.727 176.300 0.016 0.000 0.987 93 R CA 1.036 57.146 56.100 0.017 0.000 0.666 93 R CB -2.608 27.698 30.300 0.009 0.000 1.072 93 R HN 1.133 nan 8.270 nan 0.000 0.447 94 G N -0.809 108.005 108.800 0.023 0.000 2.162 94 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 94 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 94 G C 0.037 174.956 174.900 0.032 0.000 0.976 94 G CA 0.608 45.722 45.100 0.023 0.000 0.655 94 G HN 0.401 nan 8.290 nan 0.000 0.533 95 L N 0.290 121.541 121.223 0.046 0.000 2.333 95 L HA 0.616 4.956 4.340 0.000 0.000 0.269 95 L C -2.136 174.803 176.870 0.115 0.000 1.010 95 L CA -2.658 52.231 54.840 0.082 0.000 0.818 95 L CB 1.920 44.037 42.059 0.096 0.000 1.306 95 L HN -0.209 nan 8.230 nan 0.000 0.430 96 P HA 0.047 nan 4.420 nan 0.000 0.266 96 P C -0.486 176.915 177.300 0.169 0.000 1.193 96 P CA -0.260 62.882 63.100 0.070 0.000 0.770 96 P CB 0.290 31.980 31.700 -0.018 0.000 0.836 97 T N -1.353 113.249 114.554 0.080 0.000 2.754 97 T HA 0.133 4.483 4.350 0.000 0.000 0.286 97 T C 1.379 176.194 174.700 0.193 0.000 0.997 97 T CA -0.672 61.528 62.100 0.167 0.000 0.982 97 T CB 0.030 68.978 68.868 0.134 0.000 1.027 97 T HN 0.027 nan 8.240 nan 0.000 0.529 98 V N 1.872 121.980 119.914 0.323 0.000 2.295 98 V HA -0.204 3.916 4.120 0.000 0.000 0.246 98 V C 2.752 179.044 176.094 0.330 0.000 1.049 98 V CA 2.185 64.722 62.300 0.395 0.000 1.024 98 V CB -1.320 30.693 31.823 0.316 0.000 0.648 98 V HN 1.085 nan 8.190 nan 0.000 0.447 99 H N -0.069 119.125 119.070 0.208 0.000 2.457 99 H HA -0.088 4.468 4.556 0.000 0.000 0.294 99 H C 1.887 177.289 175.328 0.123 0.000 1.064 99 H CA 1.260 57.404 56.048 0.158 0.000 1.330 99 H CB -0.127 29.703 29.762 0.113 0.000 1.395 99 H HN 0.293 nan 8.280 nan 0.000 0.541 100 K N 1.278 121.363 120.400 -0.526 0.000 2.116 100 K HA -0.040 4.280 4.320 0.000 0.000 0.203 100 K C 2.253 178.738 176.600 -0.192 0.000 1.052 100 K CA 0.688 56.766 56.287 -0.349 0.000 0.952 100 K CB -0.042 32.246 32.500 -0.354 0.000 0.729 100 K HN 0.351 nan 8.250 nan 0.000 0.446 101 K N -0.696 119.590 120.400 -0.191 0.000 2.167 101 K HA -0.075 4.245 4.320 0.000 0.000 0.203 101 K C 1.295 177.569 176.600 -0.544 0.000 1.052 101 K CA 0.744 56.763 56.287 -0.448 0.000 0.956 101 K CB 0.257 32.302 32.500 -0.757 0.000 0.735 101 K HN 0.099 nan 8.250 nan 0.000 0.451 102 W N 0.636 121.866 121.300 -0.117 0.000 4.205 102 W HA 0.111 4.771 4.660 0.000 0.000 0.247 102 W C 0.059 176.563 176.519 -0.025 0.000 2.863 102 W CA 0.275 57.581 57.345 -0.064 0.000 1.798 102 W CB -0.461 28.972 29.460 -0.045 0.000 1.887 102 W HN 0.081 nan 8.180 nan 0.000 0.442 103 D N -1.728 118.844 120.400 0.286 0.000 2.768 103 D HA 0.076 4.716 4.640 0.000 0.000 0.327 103 D C -0.069 176.352 176.300 0.203 0.000 1.302 103 D CA -0.449 53.662 54.000 0.185 0.000 0.897 103 D CB 0.423 41.300 40.800 0.129 0.000 1.420 103 D HN -0.220 nan 8.370 nan 0.000 0.494 104 D N -0.279 120.221 120.400 0.167 0.000 2.117 104 D HA -0.045 4.595 4.640 0.000 0.000 0.197 104 D C 2.007 178.358 176.300 0.086 0.000 0.987 104 D CA 2.378 56.455 54.000 0.129 0.000 0.829 104 D CB -0.550 40.291 40.800 0.068 0.000 0.961 104 D HN 0.502 nan 8.370 nan 0.000 0.460 105 A N 0.244 123.106 122.820 0.071 0.000 1.883 105 A HA -0.209 4.111 4.320 0.000 0.000 0.217 105 A C 2.354 179.968 177.584 0.050 0.000 1.186 105 A CA 2.406 54.472 52.037 0.047 0.000 0.624 105 A CB -1.056 17.969 19.000 0.042 0.000 0.822 105 A HN 0.258 nan 8.150 nan 0.000 0.444 106 T N 0.312 114.907 114.554 0.068 0.000 2.788 106 T HA -0.005 4.345 4.350 0.000 0.000 0.268 106 T C 2.179 176.895 174.700 0.026 0.000 1.044 106 T CA 1.540 63.652 62.100 0.020 0.000 1.139 106 T CB -0.453 68.425 68.868 0.018 0.000 0.867 106 T HN 0.615 nan 8.240 nan 0.000 0.454 107 A N 1.134 124.021 122.820 0.112 0.000 1.902 107 A HA -0.035 4.285 4.320 0.000 0.000 0.217 107 A C 2.595 180.314 177.584 0.226 0.000 1.181 107 A CA 1.300 53.439 52.037 0.169 0.000 0.623 107 A CB -1.051 18.093 19.000 0.241 0.000 0.818 107 A HN 0.347 nan 8.150 nan 0.000 0.443 108 V N 0.258 120.249 119.914 0.129 0.000 2.252 108 V HA -0.298 3.822 4.120 0.000 0.000 0.249 108 V C 2.573 178.802 176.094 0.225 0.000 1.056 108 V CA 2.161 64.513 62.300 0.088 0.000 1.022 108 V CB -0.817 30.983 31.823 -0.037 0.000 0.641 108 V HN 0.576 nan 8.190 nan 0.000 0.445 109 L N -0.263 121.020 121.223 0.100 0.000 2.109 109 L HA -0.087 4.253 4.340 0.000 0.000 0.207 109 L C 2.696 179.587 176.870 0.035 0.000 1.086 109 L CA 1.394 56.265 54.840 0.053 0.000 0.760 109 L CB -0.764 41.298 42.059 0.005 0.000 0.910 109 L HN 0.370 nan 8.230 nan 0.000 0.437 110 A N 0.327 123.158 122.820 0.018 0.000 1.898 110 A HA -0.065 4.255 4.320 0.000 0.000 0.216 110 A C 2.389 179.972 177.584 -0.002 0.000 1.181 110 A CA 1.517 53.534 52.037 -0.034 0.000 0.620 110 A CB -1.087 17.849 19.000 -0.106 0.000 0.819 110 A HN 0.416 nan 8.150 nan 0.000 0.442 111 G N -0.151 108.679 108.800 0.050 0.000 2.422 111 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 111 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 111 G C 1.118 175.935 174.900 -0.138 0.000 1.146 111 G CA 1.192 46.238 45.100 -0.090 0.000 0.769 111 G HN 0.432 nan 8.290 nan 0.000 0.547 112 D N 1.038 121.452 120.400 0.023 0.000 2.123 112 D HA -0.054 4.586 4.640 0.000 0.000 0.196 112 D C 2.747 178.975 176.300 -0.121 0.000 0.992 112 D CA 1.379 55.348 54.000 -0.052 0.000 0.833 112 D CB -0.356 40.467 40.800 0.037 0.000 0.954 112 D HN 0.326 nan 8.370 nan 0.000 0.455 113 A N -0.061 122.718 122.820 -0.070 0.000 2.067 113 A HA 0.040 4.360 4.320 0.000 0.000 0.217 113 A C 2.281 179.824 177.584 -0.068 0.000 1.156 113 A CA 0.321 52.321 52.037 -0.061 0.000 0.683 113 A CB -0.422 18.552 19.000 -0.042 0.000 0.808 113 A HN 0.173 nan 8.150 nan 0.000 0.455 114 L N -0.836 120.342 121.223 -0.076 0.000 2.156 114 L HA -0.178 4.162 4.340 0.000 0.000 0.208 114 L C 2.783 179.599 176.870 -0.090 0.000 1.095 114 L CA 1.567 56.381 54.840 -0.043 0.000 0.770 114 L CB -0.276 41.798 42.059 0.024 0.000 0.914 114 L HN 0.611 nan 8.230 nan 0.000 0.439 115 Q N -0.456 119.171 119.800 -0.289 0.000 2.119 115 Q HA -0.175 4.165 4.340 0.000 0.000 0.201 115 Q C 1.932 177.903 176.000 -0.048 0.000 0.972 115 Q CA 1.984 57.575 55.803 -0.354 0.000 0.847 115 Q CB 0.061 28.274 28.738 -0.875 0.000 0.903 115 Q HN 0.386 nan 8.270 nan 0.000 0.433 116 T N 1.505 116.032 114.554 -0.045 0.000 2.746 116 T HA -0.145 4.205 4.350 0.000 0.000 0.267 116 T C 1.697 176.428 174.700 0.053 0.000 1.039 116 T CA 1.109 63.233 62.100 0.041 0.000 1.142 116 T CB -0.258 68.603 68.868 -0.011 0.000 0.866 116 T HN 0.216 nan 8.240 nan 0.000 0.444 117 L N 1.573 122.797 121.223 0.002 0.000 2.012 117 L HA 0.006 4.346 4.340 0.000 0.000 0.210 117 L C 2.677 179.540 176.870 -0.011 0.000 1.073 117 L CA 1.903 56.743 54.840 0.000 0.000 0.748 117 L CB -1.128 40.925 42.059 -0.010 0.000 0.891 117 L HN 0.243 nan 8.230 nan 0.000 0.431 118 A N -0.791 121.993 122.820 -0.060 0.000 1.884 118 A HA -0.284 4.036 4.320 0.000 0.000 0.219 118 A C 2.143 179.594 177.584 -0.222 0.000 1.197 118 A CA 2.369 54.304 52.037 -0.169 0.000 0.637 118 A CB -1.266 17.558 19.000 -0.293 0.000 0.827 118 A HN 0.465 nan 8.150 nan 0.000 0.450 119 F N -0.313 119.605 119.950 -0.053 0.000 2.216 119 F HA -0.084 4.443 4.527 0.000 0.000 0.300 119 F C 2.346 178.132 175.800 -0.024 0.000 1.085 119 F CA 1.595 59.568 58.000 -0.046 0.000 1.326 119 F CB -0.365 38.599 39.000 -0.060 0.000 1.027 119 F HN 0.444 nan 8.300 nan 0.000 0.497 120 E N 0.624 120.902 120.200 0.130 0.000 2.072 120 E HA -0.178 4.172 4.350 0.000 0.000 0.191 120 E C 2.228 178.859 176.600 0.051 0.000 0.985 120 E CA 0.991 57.437 56.400 0.077 0.000 0.801 120 E CB -0.246 29.482 29.700 0.047 0.000 0.750 120 E HN 0.371 nan 8.360 nan 0.000 0.452 121 L N 0.397 121.638 121.223 0.030 0.000 2.081 121 L HA -0.269 4.071 4.340 0.000 0.000 0.212 121 L C 2.602 179.490 176.870 0.031 0.000 1.080 121 L CA 0.977 55.829 54.840 0.020 0.000 0.754 121 L CB -0.449 41.612 42.059 0.003 0.000 0.893 121 L HN 0.400 nan 8.230 nan 0.000 0.433 122 C N -0.471 118.852 119.300 0.039 0.000 2.430 122 C HA -0.113 4.347 4.460 0.000 0.000 0.288 122 C C 2.735 177.766 174.990 0.069 0.000 1.448 122 C CA 1.413 60.471 59.018 0.067 0.000 1.784 122 C CB -1.423 26.370 27.740 0.090 0.000 1.776 122 C HN 0.682 nan 8.230 nan 0.000 0.547 123 T N -3.341 111.249 114.554 0.060 0.000 3.044 123 T HA 0.007 4.357 4.350 0.000 0.000 0.250 123 T C 0.362 175.082 174.700 0.033 0.000 1.081 123 T CA 0.093 62.222 62.100 0.049 0.000 1.040 123 T CB -0.296 68.601 68.868 0.047 0.000 0.962 123 T HN 0.387 nan 8.240 nan 0.000 0.506 124 D N 3.981 124.399 120.400 0.029 0.000 2.502 124 D HA 0.037 4.677 4.640 0.000 0.000 0.249 124 D C -1.161 175.149 176.300 0.017 0.000 1.188 124 D CA -1.556 52.456 54.000 0.020 0.000 0.890 124 D CB 1.604 42.415 40.800 0.018 0.000 1.140 124 D HN 0.139 nan 8.370 nan 0.000 0.505 125 P HA -0.121 nan 4.420 nan 0.000 0.225 125 P C 1.711 179.015 177.300 0.006 0.000 1.148 125 P CA 0.173 63.279 63.100 0.010 0.000 0.779 125 P CB 0.395 32.099 31.700 0.008 0.000 0.780 126 V N 0.296 120.213 119.914 0.005 0.000 2.453 126 V HA -0.234 3.886 4.120 0.000 0.000 0.252 126 V C 2.606 178.700 176.094 -0.001 0.000 1.068 126 V CA 1.593 63.894 62.300 0.002 0.000 1.070 126 V CB -1.122 30.702 31.823 0.002 0.000 0.664 126 V HN 0.079 nan 8.190 nan 0.000 0.461 127 L N -0.917 120.307 121.223 0.002 0.000 2.191 127 L HA 0.170 4.510 4.340 0.000 0.000 0.212 127 L C 1.291 178.158 176.870 -0.005 0.000 1.103 127 L CA 1.102 55.941 54.840 -0.001 0.000 0.769 127 L CB -0.552 41.512 42.059 0.009 0.000 0.908 127 L HN 0.594 nan 8.230 nan 0.000 0.438 128 G N -1.116 107.683 108.800 -0.001 0.000 2.297 128 G HA2 -0.171 3.789 3.960 0.000 0.000 0.209 128 G HA3 -0.171 3.789 3.960 0.000 0.000 0.209 128 G C -0.406 174.495 174.900 0.002 0.000 1.267 128 G CA -0.287 44.812 45.100 -0.003 0.000 1.127 128 G HN 0.254 nan 8.290 nan 0.000 0.498 129 S N 0.505 116.205 115.700 0.000 0.000 2.558 129 S HA 0.481 4.951 4.470 0.000 0.000 0.287 129 S C 1.883 176.487 174.600 0.008 0.000 1.321 129 S CA 0.951 59.152 58.200 0.003 0.000 1.048 129 S CB 1.313 64.513 63.200 0.001 0.000 0.844 129 S HN 2.358 nan 8.310 nan 0.000 0.512 130 A N 1.818 124.644 122.820 0.010 0.000 1.940 130 A HA -0.111 4.209 4.320 0.000 0.000 0.219 130 A C 2.118 179.712 177.584 0.016 0.000 1.176 130 A CA 1.944 53.990 52.037 0.014 0.000 0.631 130 A CB -1.166 17.841 19.000 0.012 0.000 0.814 130 A HN 0.968 nan 8.150 nan 0.000 0.446 131 E N 0.351 120.558 120.200 0.012 0.000 2.051 131 E HA -0.167 4.183 4.350 0.000 0.000 0.192 131 E C 1.849 178.458 176.600 0.014 0.000 0.991 131 E CA 1.622 58.029 56.400 0.012 0.000 0.799 131 E CB -0.153 29.552 29.700 0.007 0.000 0.748 131 E HN 0.607 nan 8.360 nan 0.000 0.449 132 N N 0.066 118.771 118.700 0.009 0.000 2.188 132 N HA -0.098 4.642 4.740 0.000 0.000 0.184 132 N C 1.663 177.186 175.510 0.023 0.000 1.018 132 N CA 0.889 53.942 53.050 0.005 0.000 0.858 132 N CB -0.164 38.317 38.487 -0.010 0.000 0.989 132 N HN 0.123 nan 8.380 nan 0.000 0.426 133 R N 0.173 120.690 120.500 0.028 0.000 2.075 133 R HA -0.007 4.333 4.340 0.000 0.000 0.232 133 R C 2.077 178.416 176.300 0.066 0.000 1.126 133 R CA 0.689 56.817 56.100 0.047 0.000 0.963 133 R CB -0.559 29.765 30.300 0.040 0.000 0.858 133 R HN 0.045 nan 8.270 nan 0.000 0.435 134 V N 0.814 120.760 119.914 0.053 0.000 2.427 134 V HA -0.154 3.966 4.120 0.000 0.000 0.248 134 V C 2.131 178.269 176.094 0.073 0.000 1.051 134 V CA 1.883 64.219 62.300 0.059 0.000 1.048 134 V CB -0.200 31.646 31.823 0.039 0.000 0.666 134 V HN 0.402 nan 8.190 nan 0.000 0.456 135 A N -0.521 122.336 122.820 0.062 0.000 1.969 135 A HA -0.152 4.168 4.320 0.000 0.000 0.218 135 A C 2.081 179.733 177.584 0.114 0.000 1.169 135 A CA 1.943 54.021 52.037 0.069 0.000 0.635 135 A CB -0.573 18.450 19.000 0.040 0.000 0.810 135 A HN 0.533 nan 8.150 nan 0.000 0.445 136 L N -0.217 121.081 121.223 0.125 0.000 2.017 136 L HA -0.114 4.226 4.340 0.000 0.000 0.208 136 L C 2.458 179.493 176.870 0.275 0.000 1.073 136 L CA 1.787 56.758 54.840 0.218 0.000 0.745 136 L CB -0.408 41.751 42.059 0.165 0.000 0.894 136 L HN 0.172 nan 8.230 nan 0.000 0.432 137 V N -0.106 119.930 119.914 0.203 0.000 2.287 137 V HA -0.321 3.799 4.120 0.000 0.000 0.248 137 V C 2.756 178.998 176.094 0.246 0.000 1.053 137 V CA 1.714 64.168 62.300 0.255 0.000 1.027 137 V CB -1.386 30.572 31.823 0.224 0.000 0.646 137 V HN 0.595 nan 8.190 nan 0.000 0.447 138 A N -0.038 122.880 122.820 0.164 0.000 1.908 138 A HA -0.140 4.180 4.320 0.000 0.000 0.218 138 A C 2.408 180.080 177.584 0.148 0.000 1.181 138 A CA 2.231 54.344 52.037 0.126 0.000 0.627 138 A CB -0.784 18.268 19.000 0.086 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.445 139 A N -0.817 122.121 122.820 0.198 0.000 1.930 139 A HA 0.038 4.358 4.320 0.000 0.000 0.217 139 A C 2.104 179.810 177.584 0.203 0.000 1.175 139 A CA 1.635 53.831 52.037 0.265 0.000 0.627 139 A CB -0.525 18.702 19.000 0.377 0.000 0.815 139 A HN 0.617 nan 8.150 nan 0.000 0.443 140 L N -0.261 120.933 121.223 -0.049 0.000 2.056 140 L HA 0.001 4.341 4.340 0.000 0.000 0.207 140 L C 2.648 179.438 176.870 -0.134 0.000 1.078 140 L CA 2.083 56.548 54.840 -0.625 0.000 0.749 140 L CB -0.849 40.672 42.059 -0.897 0.000 0.901 140 L HN 0.331 nan 8.230 nan 0.000 0.433 141 A N -1.177 121.763 122.820 0.199 0.000 1.898 141 A HA -0.251 4.069 4.320 0.000 0.000 0.216 141 A C 2.198 179.859 177.584 0.129 0.000 1.181 141 A CA 1.722 53.927 52.037 0.279 0.000 0.620 141 A CB -0.584 18.525 19.000 0.181 0.000 0.819 141 A HN 0.611 nan 8.150 nan 0.000 0.442 142 Q N -0.666 119.192 119.800 0.097 0.000 2.061 142 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 142 Q C 2.353 178.400 176.000 0.077 0.000 0.984 142 Q CA 1.733 57.583 55.803 0.078 0.000 0.846 142 Q CB -0.389 28.398 28.738 0.082 0.000 0.902 142 Q HN 0.693 nan 8.270 nan 0.000 0.421 143 A N -0.371 122.491 122.820 0.070 0.000 2.014 143 A HA -0.082 4.238 4.320 0.000 0.000 0.218 143 A C 2.041 179.660 177.584 0.058 0.000 1.163 143 A CA 1.470 53.547 52.037 0.066 0.000 0.652 143 A CB -0.008 19.036 19.000 0.073 0.000 0.808 143 A HN 0.223 nan 8.150 nan 0.000 0.449 144 S N -1.057 114.677 115.700 0.057 0.000 2.497 144 S HA 0.290 4.760 4.470 0.000 0.000 0.218 144 S C 1.278 175.962 174.600 0.140 0.000 1.023 144 S CA 0.216 58.470 58.200 0.090 0.000 0.913 144 S CB 0.170 63.427 63.200 0.095 0.000 0.800 144 S HN 0.707 nan 8.310 nan 0.000 0.505 145 G N 0.669 109.545 108.800 0.127 0.000 2.574 145 G HA2 0.528 4.488 3.960 0.000 0.000 0.248 145 G HA3 0.528 4.488 3.960 0.000 0.000 0.248 145 G C 0.901 175.869 174.900 0.114 0.000 1.422 145 G CA 0.017 45.188 45.100 0.119 0.000 1.051 145 G HN 0.280 nan 8.290 nan 0.000 0.560 146 A N -1.258 121.611 122.820 0.082 0.000 2.248 146 A HA 0.118 4.438 4.320 0.000 0.000 0.210 146 A C 1.759 179.329 177.584 -0.023 0.000 1.174 146 A CA 1.437 53.516 52.037 0.070 0.000 0.750 146 A CB -0.295 18.722 19.000 0.029 0.000 0.780 146 A HN 0.640 nan 8.150 nan 0.000 0.478 147 E N -1.029 119.165 120.200 -0.010 0.000 2.460 147 E HA 0.209 4.559 4.350 0.000 0.000 0.200 147 E C 0.980 177.636 176.600 0.094 0.000 1.011 147 E CA 0.230 56.593 56.400 -0.061 0.000 0.912 147 E CB 0.514 30.189 29.700 -0.041 0.000 0.953 147 E HN 0.518 nan 8.360 nan 0.000 0.494 151 Y N 2.829 123.158 120.300 0.048 0.000 2.145 151 Y HA 0.030 4.580 4.550 0.000 0.000 0.286 151 Y C 2.104 178.026 175.900 0.037 0.000 1.145 151 Y CA 2.527 60.651 58.100 0.040 0.000 1.148 151 Y CB -0.664 37.819 38.460 0.038 0.000 0.981 151 Y HN 0.219 nan 8.280 nan 0.000 0.507 152 G N -0.910 107.861 108.800 -0.047 0.000 2.484 152 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 152 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 152 G C 1.454 176.307 174.900 -0.078 0.000 1.130 152 G CA 0.776 45.791 45.100 -0.142 0.000 0.784 152 G HN 0.408 nan 8.290 nan 0.000 0.543 153 Q N 0.886 120.676 119.800 -0.017 0.000 2.083 153 Q HA 0.193 4.533 4.340 0.000 0.000 0.198 153 Q C 2.671 178.660 176.000 -0.017 0.000 0.969 153 Q CA 1.706 57.507 55.803 -0.005 0.000 0.838 153 Q CB -0.577 28.173 28.738 0.019 0.000 0.900 153 Q HN 0.322 nan 8.270 nan 0.000 0.436 154 A N 0.080 122.892 122.820 -0.012 0.000 1.902 154 A HA -0.125 4.195 4.320 0.000 0.000 0.217 154 A C 2.104 179.652 177.584 -0.060 0.000 1.181 154 A CA 1.364 53.395 52.037 -0.011 0.000 0.623 154 A CB -0.781 18.244 19.000 0.041 0.000 0.818 154 A HN 0.439 nan 8.150 nan 0.000 0.443 155 L N -0.684 120.450 121.223 -0.148 0.000 2.083 155 L HA -0.188 4.152 4.340 0.000 0.000 0.209 155 L C 2.312 179.124 176.870 -0.097 0.000 1.083 155 L CA 1.611 56.352 54.840 -0.166 0.000 0.752 155 L CB -0.442 41.441 42.059 -0.293 0.000 0.899 155 L HN 0.336 nan 8.230 nan 0.000 0.433 156 D N -0.167 120.187 120.400 -0.076 0.000 2.183 156 D HA -0.122 4.518 4.640 0.000 0.000 0.203 156 D C 2.150 178.431 176.300 -0.032 0.000 0.969 156 D CA 0.787 54.760 54.000 -0.046 0.000 0.842 156 D CB 0.210 40.994 40.800 -0.026 0.000 0.957 156 D HN 0.049 nan 8.370 nan 0.000 0.484 157 I N 0.992 121.546 120.570 -0.026 0.000 2.252 157 I HA -0.141 4.029 4.170 0.000 0.000 0.245 157 I C 2.428 178.533 176.117 -0.020 0.000 1.102 157 I CA 0.784 62.073 61.300 -0.017 0.000 1.385 157 I CB -1.428 36.566 38.000 -0.010 0.000 1.064 157 I HN -0.056 nan 8.210 nan 0.000 0.414 158 A N 0.702 123.508 122.820 -0.025 0.000 1.930 158 A HA -0.075 4.245 4.320 0.000 0.000 0.217 158 A C 2.549 180.116 177.584 -0.027 0.000 1.175 158 A CA 1.731 53.754 52.037 -0.023 0.000 0.627 158 A CB -0.738 18.248 19.000 -0.024 0.000 0.815 158 A HN 0.391 nan 8.150 nan 0.000 0.443 159 A N -0.288 122.510 122.820 -0.036 0.000 1.972 159 A HA -0.147 4.173 4.320 0.000 0.000 0.219 159 A C 1.830 179.396 177.584 -0.032 0.000 1.169 159 A CA 1.661 53.674 52.037 -0.039 0.000 0.635 159 A CB -0.394 18.575 19.000 -0.051 0.000 0.810 159 A HN 0.438 nan 8.150 nan 0.000 0.446 160 E N -0.378 119.807 120.200 -0.026 0.000 2.265 160 E HA -0.099 4.251 4.350 0.000 0.000 0.196 160 E C 1.830 178.419 176.600 -0.017 0.000 0.996 160 E CA 1.493 57.881 56.400 -0.020 0.000 0.832 160 E CB -0.464 29.227 29.700 -0.015 0.000 0.756 160 E HN 0.628 nan 8.360 nan 0.000 0.491 161 T N 0.802 115.346 114.554 -0.017 0.000 2.914 161 T HA 0.182 4.532 4.350 0.000 0.000 0.240 161 T C 0.773 175.464 174.700 -0.015 0.000 1.025 161 T CA 0.611 62.702 62.100 -0.014 0.000 1.198 161 T CB -0.296 68.564 68.868 -0.012 0.000 0.892 161 T HN 0.260 nan 8.240 nan 0.000 0.417 162 A N 1.142 123.952 122.820 -0.017 0.000 2.608 162 A HA 0.239 4.559 4.320 0.000 0.000 0.247 162 A C 1.042 178.615 177.584 -0.018 0.000 0.972 162 A CA 0.642 52.669 52.037 -0.017 0.000 0.838 162 A CB -0.259 18.729 19.000 -0.021 0.000 0.856 162 A HN 0.653 nan 8.150 nan 0.000 0.478 163 A N 2.752 125.563 122.820 -0.015 0.000 2.577 163 A HA 0.507 4.827 4.320 0.000 0.000 0.280 163 A C 0.067 177.642 177.584 -0.016 0.000 1.331 163 A CA 0.063 52.091 52.037 -0.015 0.000 0.935 163 A CB -0.108 18.885 19.000 -0.011 0.000 1.082 163 A HN 1.125 nan 8.150 nan 0.000 0.525 164 V N 1.623 121.526 119.914 -0.018 0.000 2.488 164 V HA 0.291 4.411 4.120 0.000 0.000 0.293 164 V C -2.538 173.540 176.094 -0.027 0.000 1.027 164 V CA -1.483 60.805 62.300 -0.020 0.000 0.862 164 V CB 1.612 33.425 31.823 -0.017 0.000 1.008 164 V HN 0.353 nan 8.190 nan 0.000 0.428 165 P HA 0.251 nan 4.420 nan 0.000 0.270 165 P C -0.277 176.993 177.300 -0.049 0.000 1.223 165 P CA -0.264 62.810 63.100 -0.043 0.000 0.785 165 P CB 0.576 32.249 31.700 -0.044 0.000 0.923 166 L N 0.847 122.031 121.223 -0.065 0.000 2.439 166 L HA 0.205 4.545 4.340 0.000 0.000 0.269 166 L C 1.374 178.197 176.870 -0.078 0.000 1.179 166 L CA -0.363 54.434 54.840 -0.071 0.000 0.828 166 L CB 0.159 42.165 42.059 -0.089 0.000 1.106 166 L HN 0.523 nan 8.230 nan 0.000 0.467 167 T N -0.976 113.541 114.554 -0.062 0.000 2.816 167 T HA 0.146 4.496 4.350 0.000 0.000 0.282 167 T C 0.954 175.609 174.700 -0.075 0.000 0.993 167 T CA -0.744 61.322 62.100 -0.056 0.000 0.994 167 T CB 1.148 69.998 68.868 -0.031 0.000 1.025 167 T HN 0.470 nan 8.240 nan 0.000 0.529 168 L N 0.728 121.916 121.223 -0.059 0.000 2.012 168 L HA -0.060 4.280 4.340 0.000 0.000 0.210 168 L C 2.022 178.881 176.870 -0.018 0.000 1.073 168 L CA 2.058 56.866 54.840 -0.053 0.000 0.748 168 L CB -1.178 40.879 42.059 -0.002 0.000 0.891 168 L HN 0.725 nan 8.230 nan 0.000 0.431 169 D N -0.361 120.039 120.400 0.000 0.000 2.123 169 D HA -0.199 4.441 4.640 0.000 0.000 0.196 169 D C 2.096 178.402 176.300 0.009 0.000 0.992 169 D CA 1.574 55.585 54.000 0.018 0.000 0.833 169 D CB -0.049 40.763 40.800 0.019 0.000 0.954 169 D HN 0.547 nan 8.370 nan 0.000 0.455 170 E N 0.341 120.531 120.200 -0.017 0.000 2.051 170 E HA -0.133 4.217 4.350 0.000 0.000 0.192 170 E C 2.401 178.971 176.600 -0.049 0.000 0.991 170 E CA 0.893 57.274 56.400 -0.031 0.000 0.799 170 E CB -0.243 29.432 29.700 -0.042 0.000 0.748 170 E HN 0.474 nan 8.360 nan 0.000 0.449 171 I N -1.117 119.397 120.570 -0.092 0.000 2.493 171 I HA -0.160 4.010 4.170 0.000 0.000 0.254 171 I C 2.095 178.219 176.117 0.012 0.000 1.160 171 I CA 1.135 62.355 61.300 -0.134 0.000 1.445 171 I CB -0.196 37.578 38.000 -0.377 0.000 1.086 171 I HN 0.007 nan 8.210 nan 0.000 0.433 172 I N 1.139 121.758 120.570 0.082 0.000 2.202 172 I HA -0.211 3.959 4.170 0.000 0.000 0.242 172 I C 2.939 179.125 176.117 0.114 0.000 1.091 172 I CA 1.370 62.779 61.300 0.183 0.000 1.368 172 I CB -0.396 37.696 38.000 0.154 0.000 1.058 172 I HN 0.232 nan 8.210 nan 0.000 0.410 173 R N 1.043 121.581 120.500 0.065 0.000 2.081 173 R HA -0.206 4.134 4.340 0.000 0.000 0.235 173 R C 2.401 178.705 176.300 0.007 0.000 1.131 173 R CA 1.486 57.616 56.100 0.051 0.000 0.960 173 R CB -0.290 30.033 30.300 0.039 0.000 0.856 173 R HN 0.300 nan 8.270 nan 0.000 0.436 174 L N 0.692 121.900 121.223 -0.025 0.000 2.017 174 L HA -0.221 4.119 4.340 0.000 0.000 0.208 174 L C 2.253 179.131 176.870 0.014 0.000 1.073 174 L CA 1.554 56.358 54.840 -0.059 0.000 0.745 174 L CB -0.185 41.842 42.059 -0.055 0.000 0.894 174 L HN 0.239 nan 8.230 nan 0.000 0.432 175 Q N -0.295 119.557 119.800 0.088 0.000 2.123 175 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 175 Q C 2.343 178.402 176.000 0.100 0.000 0.966 175 Q CA 1.476 57.361 55.803 0.136 0.000 0.845 175 Q CB -0.555 28.338 28.738 0.257 0.000 0.907 175 Q HN 0.672 nan 8.270 nan 0.000 0.439 176 A N 0.799 123.674 122.820 0.092 0.000 1.892 176 A HA -0.141 4.179 4.320 0.000 0.000 0.218 176 A C 2.313 179.945 177.584 0.081 0.000 1.188 176 A CA 2.054 54.138 52.037 0.078 0.000 0.631 176 A CB -1.105 17.946 19.000 0.085 0.000 0.822 176 A HN 0.450 nan 8.150 nan 0.000 0.447 177 G N -0.805 108.048 108.800 0.089 0.000 2.394 177 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 177 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 177 G C 1.651 176.594 174.900 0.072 0.000 1.176 177 G CA 1.101 46.264 45.100 0.105 0.000 0.786 177 G HN 0.585 nan 8.290 nan 0.000 0.533 178 K N -0.709 119.721 120.400 0.050 0.000 2.097 178 K HA -0.009 4.311 4.320 0.000 0.000 0.205 178 K C 1.981 178.613 176.600 0.052 0.000 1.050 178 K CA 1.707 58.021 56.287 0.046 0.000 0.938 178 K CB 0.055 32.582 32.500 0.045 0.000 0.718 178 K HN 0.292 nan 8.250 nan 0.000 0.442 179 T N -1.920 112.665 114.554 0.052 0.000 3.057 179 T HA 0.130 4.480 4.350 0.000 0.000 0.254 179 T C 1.333 176.004 174.700 -0.048 0.000 0.965 179 T CA 0.282 62.390 62.100 0.012 0.000 0.978 179 T CB 0.539 69.468 68.868 0.101 0.000 1.169 179 T HN 0.368 nan 8.240 nan 0.000 0.489 180 G N 1.343 110.144 108.800 0.001 0.000 2.408 180 G HA2 0.030 3.990 3.960 0.000 0.000 0.217 180 G HA3 0.030 3.990 3.960 0.000 0.000 0.217 180 G C 1.717 176.617 174.900 0.000 0.000 1.150 180 G CA 1.063 46.156 45.100 -0.011 0.000 0.776 180 G HN 0.532 nan 8.290 nan 0.000 0.542 181 A N 0.344 123.183 122.820 0.032 0.000 1.873 181 A HA 0.095 4.415 4.320 0.000 0.000 0.215 181 A C 2.330 179.956 177.584 0.070 0.000 1.186 181 A CA 1.532 53.605 52.037 0.061 0.000 0.616 181 A CB -0.452 18.595 19.000 0.078 0.000 0.823 181 A HN 0.351 nan 8.150 nan 0.000 0.442 182 L N -0.370 120.875 121.223 0.037 0.000 2.093 182 L HA -0.005 4.335 4.340 0.000 0.000 0.208 182 L C 2.204 179.109 176.870 0.059 0.000 1.085 182 L CA 1.412 56.283 54.840 0.051 0.000 0.755 182 L CB -0.457 41.602 42.059 0.000 0.000 0.904 182 L HN 0.407 nan 8.230 nan 0.000 0.435 183 I N -1.618 118.926 120.570 -0.044 0.000 2.286 183 I HA -0.295 3.875 4.170 0.000 0.000 0.248 183 I C 2.647 178.768 176.117 0.006 0.000 1.115 183 I CA 1.439 62.695 61.300 -0.073 0.000 1.392 183 I CB -0.322 37.560 38.000 -0.198 0.000 1.065 183 I HN 0.264 nan 8.210 nan 0.000 0.418 184 S N 0.286 116.006 115.700 0.033 0.000 2.368 184 S HA -0.215 4.255 4.470 0.000 0.000 0.224 184 S C 2.076 176.726 174.600 0.083 0.000 1.029 184 S CA 1.142 59.377 58.200 0.060 0.000 0.988 184 S CB -0.437 62.802 63.200 0.065 0.000 0.838 184 S HN 0.451 nan 8.310 nan 0.000 0.462 185 F N 2.627 122.576 119.950 -0.003 0.000 2.065 185 F HA -0.102 4.425 4.527 0.000 0.000 0.298 185 F C 2.329 178.122 175.800 -0.012 0.000 1.112 185 F CA 1.637 59.634 58.000 -0.006 0.000 1.212 185 F CB -1.092 37.898 39.000 -0.016 0.000 0.975 185 F HN 0.257 nan 8.300 nan 0.000 0.476 186 A N 0.460 123.254 122.820 -0.043 0.000 1.908 186 A HA -0.127 4.193 4.320 0.000 0.000 0.218 186 A C 2.393 179.863 177.584 -0.190 0.000 1.181 186 A CA 2.140 54.083 52.037 -0.156 0.000 0.627 186 A CB -1.660 17.346 19.000 0.010 0.000 0.818 186 A HN 0.601 nan 8.150 nan 0.000 0.445 187 A N -1.151 121.625 122.820 -0.074 0.000 1.968 187 A HA -0.130 4.190 4.320 0.000 0.000 0.217 187 A C 2.047 179.583 177.584 -0.081 0.000 1.169 187 A CA 1.463 53.497 52.037 -0.005 0.000 0.638 187 A CB -0.387 18.715 19.000 0.171 0.000 0.812 187 A HN 0.656 nan 8.150 nan 0.000 0.446 188 Q N -0.887 118.827 119.800 -0.142 0.000 2.389 188 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 188 Q C 2.195 178.030 176.000 -0.275 0.000 0.944 188 Q CA 0.524 56.234 55.803 -0.156 0.000 0.908 188 Q CB -0.174 28.500 28.738 -0.107 0.000 1.002 188 Q HN 0.673 nan 8.270 nan 0.000 0.493 189 A N 0.950 123.513 122.820 -0.429 0.000 1.940 189 A HA -0.145 4.175 4.320 0.000 0.000 0.219 189 A C 2.194 179.601 177.584 -0.294 0.000 1.176 189 A CA 1.718 53.469 52.037 -0.475 0.000 0.631 189 A CB -1.030 17.609 19.000 -0.601 0.000 0.814 189 A HN 0.471 nan 8.150 nan 0.000 0.446 190 G N -0.698 107.950 108.800 -0.253 0.000 2.402 190 G HA2 0.039 3.999 3.960 0.000 0.000 0.216 190 G HA3 0.039 3.999 3.960 0.000 0.000 0.216 190 G C 1.719 176.365 174.900 -0.423 0.000 1.162 190 G CA 1.331 46.295 45.100 -0.226 0.000 0.777 190 G HN 0.784 nan 8.290 nan 0.000 0.539 191 A N 0.760 123.285 122.820 -0.492 0.000 1.898 191 A HA 0.092 4.412 4.320 0.000 0.000 0.216 191 A C 2.380 179.760 177.584 -0.341 0.000 1.181 191 A CA 1.158 52.814 52.037 -0.634 0.000 0.620 191 A CB -0.336 18.484 19.000 -0.300 0.000 0.819 191 A HN 0.364 nan 8.150 nan 0.000 0.442 192 I N -0.090 120.344 120.570 -0.228 0.000 2.163 192 I HA -0.287 3.883 4.170 0.000 0.000 0.243 192 I C 2.162 178.204 176.117 -0.125 0.000 1.085 192 I CA 1.327 62.543 61.300 -0.140 0.000 1.347 192 I CB -0.349 37.584 38.000 -0.111 0.000 1.044 192 I HN 0.272 nan 8.210 nan 0.000 0.408 193 L N 0.245 121.380 121.223 -0.147 0.000 2.376 193 L HA -0.073 4.267 4.340 0.000 0.000 0.219 193 L C 2.336 179.148 176.870 -0.097 0.000 1.133 193 L CA 0.730 55.509 54.840 -0.102 0.000 0.816 193 L CB -0.540 41.462 42.059 -0.095 0.000 0.933 193 L HN 0.239 nan 8.230 nan 0.000 0.449 194 A N -0.500 122.229 122.820 -0.151 0.000 2.308 194 A HA 0.373 4.693 4.320 0.000 0.000 0.217 194 A C 1.693 179.236 177.584 -0.068 0.000 1.216 194 A CA 0.519 52.496 52.037 -0.101 0.000 0.864 194 A CB -0.120 18.805 19.000 -0.125 0.000 0.902 194 A HN 0.415 nan 8.150 nan 0.000 0.499 195 G N -1.050 107.702 108.800 -0.081 0.000 2.249 195 G HA2 0.066 4.026 3.960 0.000 0.000 0.273 195 G HA3 0.066 4.026 3.960 0.000 0.000 0.273 195 G C 0.398 175.279 174.900 -0.031 0.000 1.036 195 G CA 0.725 45.797 45.100 -0.045 0.000 0.824 195 G HN 1.521 nan 8.290 nan 0.000 0.504 196 A N -0.982 121.802 122.820 -0.060 0.000 2.284 196 A HA 0.707 5.027 4.320 0.000 0.000 0.317 196 A C 0.309 177.901 177.584 0.014 0.000 1.120 196 A CA -0.029 52.012 52.037 0.007 0.000 0.900 196 A CB 0.681 19.743 19.000 0.103 0.000 1.319 196 A HN 0.319 nan 8.150 nan 0.000 0.494 197 D N -0.152 120.288 120.400 0.066 0.000 2.531 197 D HA 0.005 4.645 4.640 0.000 0.000 0.239 197 D C 0.925 177.274 176.300 0.080 0.000 1.144 197 D CA 0.562 54.597 54.000 0.059 0.000 0.869 197 D CB 0.411 41.240 40.800 0.048 0.000 1.160 197 D HN 0.466 nan 8.370 nan 0.000 0.484 198 R N 2.476 123.003 120.500 0.046 0.000 2.280 198 R HA 0.068 4.408 4.340 0.000 0.000 0.195 198 R C 1.966 178.309 176.300 0.071 0.000 0.935 198 R CA 0.406 56.534 56.100 0.045 0.000 1.033 198 R CB 0.208 30.518 30.300 0.017 0.000 0.964 198 R HN 0.532 nan 8.270 nan 0.000 0.489 199 G N 2.737 111.574 108.800 0.062 0.000 2.586 199 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 199 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 199 G C -0.963 173.985 174.900 0.080 0.000 1.216 199 G CA 0.657 45.791 45.100 0.057 0.000 0.786 199 G HN 0.241 nan 8.290 nan 0.000 0.583 200 P HA -0.022 nan 4.420 nan 0.000 0.215 200 P C 2.052 179.482 177.300 0.216 0.000 1.153 200 P CA 0.759 63.934 63.100 0.125 0.000 0.853 200 P CB -0.140 31.599 31.700 0.066 0.000 0.788 201 L N -1.602 119.760 121.223 0.230 0.000 2.156 201 L HA -0.102 4.238 4.340 0.000 0.000 0.208 201 L C 2.264 179.261 176.870 0.212 0.000 1.095 201 L CA 1.434 56.400 54.840 0.210 0.000 0.770 201 L CB -1.353 40.782 42.059 0.127 0.000 0.914 201 L HN 0.007 nan 8.230 nan 0.000 0.439 202 T N -0.191 114.447 114.554 0.141 0.000 2.788 202 T HA -0.159 4.191 4.350 0.000 0.000 0.268 202 T C 1.995 176.759 174.700 0.108 0.000 1.044 202 T CA 1.316 63.480 62.100 0.107 0.000 1.139 202 T CB -0.168 68.746 68.868 0.076 0.000 0.867 202 T HN 0.441 nan 8.240 nan 0.000 0.454 203 A N 0.661 123.554 122.820 0.122 0.000 1.872 203 A HA -0.018 4.302 4.320 0.000 0.000 0.214 203 A C 2.053 179.709 177.584 0.121 0.000 1.187 203 A CA 1.374 53.472 52.037 0.103 0.000 0.614 203 A CB -1.104 17.952 19.000 0.093 0.000 0.826 203 A HN 0.553 nan 8.150 nan 0.000 0.442 204 Y N 1.005 121.336 120.300 0.051 0.000 2.069 204 Y HA -0.290 4.260 4.550 0.000 0.000 0.278 204 Y C 2.561 178.483 175.900 0.037 0.000 1.175 204 Y CA 1.958 60.088 58.100 0.050 0.000 1.134 204 Y CB -0.610 37.890 38.460 0.066 0.000 0.965 204 Y HN 0.295 nan 8.280 nan 0.000 0.498 205 A N -0.865 121.947 122.820 -0.012 0.000 1.929 205 A HA -0.123 4.197 4.320 0.000 0.000 0.216 205 A C 2.211 179.730 177.584 -0.107 0.000 1.176 205 A CA 1.986 53.951 52.037 -0.120 0.000 0.628 205 A CB -1.293 17.732 19.000 0.042 0.000 0.816 205 A HN 0.544 nan 8.150 nan 0.000 0.444 206 T N 0.494 115.026 114.554 -0.037 0.000 2.684 206 T HA -0.086 4.264 4.350 0.000 0.000 0.267 206 T C 2.201 176.868 174.700 -0.055 0.000 1.036 206 T CA 1.777 63.864 62.100 -0.023 0.000 1.148 206 T CB -0.428 68.447 68.868 0.011 0.000 0.863 206 T HN 0.587 nan 8.240 nan 0.000 0.436 207 A N 1.176 123.950 122.820 -0.076 0.000 1.872 207 A HA 0.071 4.391 4.320 0.000 0.000 0.214 207 A C 2.244 179.745 177.584 -0.139 0.000 1.187 207 A CA 1.122 53.105 52.037 -0.089 0.000 0.614 207 A CB -0.841 18.122 19.000 -0.063 0.000 0.826 207 A HN 0.389 nan 8.150 nan 0.000 0.442 208 L N 0.424 121.497 121.223 -0.249 0.000 2.042 208 L HA -0.088 4.252 4.340 0.000 0.000 0.210 208 L C 2.337 179.134 176.870 -0.123 0.000 1.076 208 L CA 2.442 57.126 54.840 -0.261 0.000 0.749 208 L CB -1.094 40.645 42.059 -0.532 0.000 0.893 208 L HN 0.307 nan 8.230 nan 0.000 0.432 209 G N -0.659 108.069 108.800 -0.121 0.000 2.418 209 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 209 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 209 G C 1.550 176.449 174.900 -0.002 0.000 1.158 209 G CA 0.915 45.974 45.100 -0.068 0.000 0.771 209 G HN 0.408 nan 8.290 nan 0.000 0.545 210 L N 1.342 122.530 121.223 -0.059 0.000 2.072 210 L HA 0.273 4.613 4.340 0.000 0.000 0.205 210 L C 3.055 179.807 176.870 -0.196 0.000 1.079 210 L CA 1.898 56.657 54.840 -0.134 0.000 0.752 210 L CB -0.830 41.147 42.059 -0.138 0.000 0.906 210 L HN 0.231 nan 8.230 nan 0.000 0.436 211 A N -0.781 121.961 122.820 -0.129 0.000 1.940 211 A HA -0.303 4.017 4.320 0.000 0.000 0.219 211 A C 2.299 179.829 177.584 -0.089 0.000 1.176 211 A CA 2.001 53.964 52.037 -0.123 0.000 0.631 211 A CB -1.238 17.711 19.000 -0.086 0.000 0.814 211 A HN 0.565 nan 8.150 nan 0.000 0.446 212 F N 0.439 120.289 119.950 -0.168 0.000 2.069 212 F HA -0.241 4.286 4.527 0.000 0.000 0.298 212 F C 2.450 178.172 175.800 -0.129 0.000 1.113 212 F CA 2.488 60.406 58.000 -0.137 0.000 1.214 212 F CB -0.328 38.607 39.000 -0.108 0.000 0.978 212 F HN 0.313 nan 8.300 nan 0.000 0.474 213 Q N 0.932 120.750 119.800 0.030 0.000 2.079 213 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 213 Q C 2.069 177.967 176.000 -0.170 0.000 0.974 213 Q CA 2.279 58.054 55.803 -0.046 0.000 0.840 213 Q CB -0.587 28.210 28.738 0.099 0.000 0.898 213 Q HN 0.646 nan 8.270 nan 0.000 0.430 214 I N 0.371 120.725 120.570 -0.359 0.000 2.118 214 I HA -0.360 3.810 4.170 0.000 0.000 0.241 214 I C 2.277 178.293 176.117 -0.168 0.000 1.070 214 I CA 1.255 62.364 61.300 -0.318 0.000 1.327 214 I CB -0.729 37.016 38.000 -0.425 0.000 1.034 214 I HN 0.300 nan 8.210 nan 0.000 0.405 215 A N 0.365 123.058 122.820 -0.211 0.000 1.873 215 A HA -0.308 4.012 4.320 0.000 0.000 0.218 215 A C 2.107 179.560 177.584 -0.219 0.000 1.193 215 A CA 2.237 54.148 52.037 -0.210 0.000 0.629 215 A CB -0.877 17.972 19.000 -0.252 0.000 0.826 215 A HN 0.435 nan 8.150 nan 0.000 0.447 216 D N -0.295 119.920 120.400 -0.307 0.000 2.157 216 D HA -0.198 4.442 4.640 0.000 0.000 0.191 216 D C 1.367 177.598 176.300 -0.116 0.000 1.004 216 D CA 1.952 55.800 54.000 -0.253 0.000 0.854 216 D CB -0.244 40.382 40.800 -0.291 0.000 0.936 216 D HN 0.393 nan 8.370 nan 0.000 0.446 217 D N 0.022 120.390 120.400 -0.054 0.000 2.144 217 D HA -0.054 4.586 4.640 0.000 0.000 0.200 217 D C 2.267 178.562 176.300 -0.009 0.000 0.978 217 D CA 0.272 54.279 54.000 0.011 0.000 0.833 217 D CB -0.249 40.621 40.800 0.115 0.000 0.961 217 D HN 0.316 nan 8.370 nan 0.000 0.470 218 I N 0.360 120.913 120.570 -0.029 0.000 2.226 218 I HA -0.239 3.931 4.170 0.000 0.000 0.245 218 I C 2.250 178.341 176.117 -0.044 0.000 1.100 218 I CA 0.767 62.047 61.300 -0.033 0.000 1.374 218 I CB -0.159 37.813 38.000 -0.047 0.000 1.057 218 I HN -0.011 nan 8.210 nan 0.000 0.413 219 L N -0.068 121.115 121.223 -0.066 0.000 2.141 219 L HA -0.196 4.144 4.340 0.000 0.000 0.209 219 L C 1.922 178.764 176.870 -0.047 0.000 1.094 219 L CA 0.904 55.706 54.840 -0.064 0.000 0.763 219 L CB -0.622 41.383 42.059 -0.091 0.000 0.908 219 L HN 0.246 nan 8.230 nan 0.000 0.437 220 D N 0.175 120.550 120.400 -0.042 0.000 2.403 220 D HA -0.037 4.603 4.640 0.000 0.000 0.227 220 D C 0.239 176.528 176.300 -0.018 0.000 0.995 220 D CA 0.529 54.513 54.000 -0.027 0.000 0.928 220 D CB 0.130 40.919 40.800 -0.020 0.000 0.887 220 D HN 0.186 nan 8.370 nan 0.000 0.529 241 A N 2.601 125.374 122.820 -0.079 0.000 2.488 241 A HA 0.423 4.743 4.320 0.000 0.000 0.249 241 A C 0.297 177.788 177.584 -0.155 0.000 1.083 241 A CA 0.602 52.572 52.037 -0.112 0.000 0.768 241 A CB 0.127 19.049 19.000 -0.130 0.000 1.017 241 A HN 0.738 nan 8.150 nan 0.000 0.496 242 T N -1.254 113.206 114.554 -0.157 0.000 2.858 242 T HA 0.600 4.950 4.350 0.000 0.000 0.285 242 T C 0.447 175.000 174.700 -0.245 0.000 1.052 242 T CA -0.393 61.600 62.100 -0.177 0.000 1.009 242 T CB 0.429 69.272 68.868 -0.043 0.000 1.241 242 T HN 0.248 nan 8.240 nan 0.000 0.542 243 F N 0.038 119.976 119.950 -0.019 0.000 2.293 243 F HA 0.047 4.574 4.527 0.000 0.000 0.300 243 F C 2.545 178.334 175.800 -0.019 0.000 1.086 243 F CA 0.639 58.628 58.000 -0.018 0.000 1.375 243 F CB -0.624 38.364 39.000 -0.020 0.000 1.045 243 F HN 0.311 nan 8.300 nan 0.000 0.516 244 V N -0.413 119.568 119.914 0.111 0.000 2.323 244 V HA -0.238 3.882 4.120 0.000 0.000 0.244 244 V C 2.471 178.576 176.094 0.019 0.000 1.041 244 V CA 1.879 64.212 62.300 0.055 0.000 1.025 244 V CB -1.071 30.771 31.823 0.032 0.000 0.656 244 V HN 0.475 nan 8.190 nan 0.000 0.451 245 S N 0.291 115.986 115.700 -0.008 0.000 2.368 245 S HA -0.139 4.331 4.470 0.000 0.000 0.225 245 S C 1.992 176.575 174.600 -0.028 0.000 1.030 245 S CA 1.568 59.753 58.200 -0.024 0.000 0.999 245 S CB -0.612 62.563 63.200 -0.040 0.000 0.844 245 S HN 0.494 nan 8.310 nan 0.000 0.459 246 L N 0.139 121.335 121.223 -0.045 0.000 2.095 246 L HA 0.168 4.508 4.340 0.000 0.000 0.204 246 L C 2.389 179.264 176.870 0.007 0.000 1.080 246 L CA 1.027 55.844 54.840 -0.039 0.000 0.759 246 L CB -0.327 41.676 42.059 -0.093 0.000 0.914 246 L HN 0.304 nan 8.230 nan 0.000 0.439 247 L N -1.200 120.048 121.223 0.043 0.000 2.513 247 L HA 0.337 4.677 4.340 0.000 0.000 0.222 247 L C 0.850 177.742 176.870 0.037 0.000 1.096 247 L CA 0.178 55.052 54.840 0.057 0.000 0.857 247 L CB -0.093 42.027 42.059 0.102 0.000 1.026 247 L HN 0.345 nan 8.230 nan 0.000 0.469 248 G N 0.063 108.880 108.800 0.029 0.000 2.699 248 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 248 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 248 G C -0.155 174.759 174.900 0.022 0.000 1.301 248 G CA -0.269 44.842 45.100 0.019 0.000 0.816 248 G HN -0.071 nan 8.290 nan 0.000 0.595 249 L N 1.418 122.649 121.223 0.013 0.000 2.005 249 L HA 0.296 4.636 4.340 0.000 0.000 0.207 249 L C 3.146 180.020 176.870 0.006 0.000 1.072 249 L CA 3.508 58.354 54.840 0.009 0.000 0.744 249 L CB -1.185 40.875 42.059 0.002 0.000 0.895 249 L HN 1.621 nan 8.230 nan 0.000 0.433 250 A N -0.712 122.111 122.820 0.004 0.000 1.972 250 A HA -0.046 4.274 4.320 0.000 0.000 0.219 250 A C 2.298 179.886 177.584 0.006 0.000 1.169 250 A CA 1.461 53.499 52.037 0.002 0.000 0.635 250 A CB -1.479 17.522 19.000 0.002 0.000 0.810 250 A HN 0.548 nan 8.150 nan 0.000 0.446 251 G N -0.628 108.180 108.800 0.013 0.000 2.408 251 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 251 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 251 G C 1.692 176.606 174.900 0.024 0.000 1.150 251 G CA 1.266 46.377 45.100 0.019 0.000 0.776 251 G HN 0.742 nan 8.290 nan 0.000 0.542 252 A N 0.888 123.726 122.820 0.030 0.000 1.898 252 A HA 0.055 4.375 4.320 0.000 0.000 0.216 252 A C 2.290 179.869 177.584 -0.010 0.000 1.181 252 A CA 1.859 53.915 52.037 0.031 0.000 0.620 252 A CB -0.319 18.712 19.000 0.052 0.000 0.819 252 A HN 0.354 nan 8.150 nan 0.000 0.442 253 K N -0.397 119.996 120.400 -0.012 0.000 2.057 253 K HA -0.116 4.204 4.320 0.000 0.000 0.207 253 K C 2.450 179.036 176.600 -0.023 0.000 1.049 253 K CA 1.457 57.729 56.287 -0.025 0.000 0.931 253 K CB -0.219 32.270 32.500 -0.019 0.000 0.714 253 K HN 0.450 nan 8.250 nan 0.000 0.440 254 S N 0.694 116.387 115.700 -0.013 0.000 2.368 254 S HA -0.144 4.326 4.470 0.000 0.000 0.224 254 S C 2.056 176.647 174.600 -0.015 0.000 1.029 254 S CA 1.175 59.369 58.200 -0.010 0.000 0.988 254 S CB -0.066 63.133 63.200 -0.002 0.000 0.838 254 S HN 0.136 nan 8.310 nan 0.000 0.462 255 R N 1.434 121.924 120.500 -0.016 0.000 2.073 255 R HA 0.118 4.458 4.340 0.000 0.000 0.234 255 R C 2.304 178.571 176.300 -0.055 0.000 1.134 255 R CA 1.825 57.909 56.100 -0.027 0.000 0.952 255 R CB -1.164 29.123 30.300 -0.020 0.000 0.850 255 R HN 0.417 nan 8.270 nan 0.000 0.433 256 A N -0.029 122.748 122.820 -0.071 0.000 1.940 256 A HA -0.074 4.246 4.320 0.000 0.000 0.219 256 A C 2.323 179.872 177.584 -0.059 0.000 1.176 256 A CA 1.865 53.849 52.037 -0.089 0.000 0.631 256 A CB -0.955 17.986 19.000 -0.099 0.000 0.814 256 A HN 0.492 nan 8.150 nan 0.000 0.446 257 A N -0.289 122.507 122.820 -0.040 0.000 1.930 257 A HA -0.068 4.252 4.320 0.000 0.000 0.215 257 A C 1.724 179.299 177.584 -0.015 0.000 1.176 257 A CA 1.656 53.679 52.037 -0.023 0.000 0.632 257 A CB -0.467 18.523 19.000 -0.016 0.000 0.819 257 A HN 0.414 nan 8.150 nan 0.000 0.445 258 D N 0.175 120.565 120.400 -0.016 0.000 2.144 258 D HA -0.100 4.540 4.640 0.000 0.000 0.199 258 D C 1.832 178.125 176.300 -0.012 0.000 0.984 258 D CA 0.923 54.918 54.000 -0.009 0.000 0.834 258 D CB -0.253 40.543 40.800 -0.007 0.000 0.955 258 D HN 0.444 nan 8.370 nan 0.000 0.465 259 L N -0.076 121.130 121.223 -0.029 0.000 2.109 259 L HA -0.088 4.252 4.340 0.000 0.000 0.207 259 L C 2.379 179.230 176.870 -0.032 0.000 1.086 259 L CA 0.364 55.182 54.840 -0.037 0.000 0.760 259 L CB -0.156 41.864 42.059 -0.066 0.000 0.910 259 L HN -0.060 nan 8.230 nan 0.000 0.437 260 V N 0.097 119.995 119.914 -0.027 0.000 2.407 260 V HA -0.269 3.851 4.120 0.000 0.000 0.248 260 V C 2.682 178.793 176.094 0.027 0.000 1.055 260 V CA 1.770 64.066 62.300 -0.006 0.000 1.049 260 V CB -0.707 31.116 31.823 0.000 0.000 0.662 260 V HN 0.478 nan 8.190 nan 0.000 0.455 261 A N -0.568 122.265 122.820 0.022 0.000 1.968 261 A HA -0.136 4.184 4.320 0.000 0.000 0.217 261 A C 2.182 179.790 177.584 0.041 0.000 1.169 261 A CA 1.237 53.294 52.037 0.034 0.000 0.638 261 A CB -0.279 18.734 19.000 0.023 0.000 0.812 261 A HN 0.547 nan 8.150 nan 0.000 0.446 262 E N 0.150 120.367 120.200 0.028 0.000 2.106 262 E HA -0.113 4.237 4.350 0.000 0.000 0.192 262 E C 2.304 178.941 176.600 0.061 0.000 0.984 262 E CA 1.123 57.543 56.400 0.034 0.000 0.806 262 E CB -0.448 29.262 29.700 0.016 0.000 0.750 262 E HN 0.585 nan 8.360 nan 0.000 0.458 263 A N 1.666 124.519 122.820 0.055 0.000 1.898 263 A HA -0.195 4.125 4.320 0.000 0.000 0.216 263 A C 2.026 179.777 177.584 0.278 0.000 1.181 263 A CA 1.332 53.435 52.037 0.110 0.000 0.620 263 A CB -0.393 18.567 19.000 -0.066 0.000 0.819 263 A HN 0.171 nan 8.150 nan 0.000 0.442 264 E N -0.329 119.986 120.200 0.192 0.000 2.106 264 E HA -0.095 4.255 4.350 0.000 0.000 0.192 264 E C 2.258 178.934 176.600 0.127 0.000 0.984 264 E CA 0.884 57.387 56.400 0.172 0.000 0.806 264 E CB -0.237 29.531 29.700 0.114 0.000 0.750 264 E HN 0.622 nan 8.360 nan 0.000 0.458 265 A N 1.340 124.219 122.820 0.099 0.000 1.929 265 A HA -0.015 4.305 4.320 0.000 0.000 0.216 265 A C 2.366 179.995 177.584 0.075 0.000 1.176 265 A CA 1.279 53.357 52.037 0.069 0.000 0.628 265 A CB -0.458 18.572 19.000 0.050 0.000 0.816 265 A HN 0.275 nan 8.150 nan 0.000 0.444 266 A N -0.440 122.446 122.820 0.111 0.000 2.076 266 A HA -0.015 4.305 4.320 0.000 0.000 0.220 266 A C 1.801 179.453 177.584 0.113 0.000 1.160 266 A CA 1.398 53.506 52.037 0.118 0.000 0.653 266 A CB -0.467 18.638 19.000 0.176 0.000 0.801 266 A HN 0.483 nan 8.150 nan 0.000 0.455 267 L N -1.462 119.838 121.223 0.128 0.000 2.667 267 L HA 0.168 4.508 4.340 0.000 0.000 0.232 267 L C 2.520 179.445 176.870 0.092 0.000 1.138 267 L CA 0.330 55.266 54.840 0.159 0.000 0.921 267 L CB -0.242 41.890 42.059 0.122 0.000 1.180 267 L HN 0.370 nan 8.230 nan 0.000 0.487 268 A N 1.443 124.281 122.820 0.030 0.000 1.958 268 A HA -0.177 4.143 4.320 0.000 0.000 0.221 268 A C -0.007 177.537 177.584 -0.067 0.000 1.178 268 A CA 1.797 53.830 52.037 -0.006 0.000 0.642 268 A CB -1.601 17.395 19.000 -0.008 0.000 0.816 268 A HN 0.298 nan 8.150 nan 0.000 0.453 269 P HA -0.175 nan 4.420 nan 0.000 0.216 269 P C 0.668 177.796 177.300 -0.287 0.000 1.153 269 P CA 1.256 64.178 63.100 -0.295 0.000 0.858 269 P CB -0.246 31.143 31.700 -0.518 0.000 0.789 270 Y N -1.236 119.021 120.300 -0.072 0.000 2.583 270 Y HA 0.176 4.727 4.550 0.000 0.000 0.293 270 Y C 2.066 177.917 175.900 -0.082 0.000 1.157 270 Y CA 0.676 58.715 58.100 -0.102 0.000 1.315 270 Y CB -1.060 37.314 38.460 -0.143 0.000 1.021 270 Y HN 0.007 nan 8.280 nan 0.000 0.536 271 G N 0.570 109.401 108.800 0.051 0.000 2.583 271 G HA2 -0.367 3.593 3.960 0.000 0.000 0.292 271 G HA3 -0.367 3.593 3.960 0.000 0.000 0.292 271 G C 1.075 175.991 174.900 0.025 0.000 1.203 271 G CA 0.554 45.667 45.100 0.023 0.000 0.987 271 G HN 0.267 nan 8.290 nan 0.000 0.554 272 E N 0.982 121.188 120.200 0.009 0.000 2.358 272 E HA 0.151 4.501 4.350 0.000 0.000 0.195 272 E C 2.779 179.371 176.600 -0.013 0.000 1.010 272 E CA 1.248 57.648 56.400 0.000 0.000 0.856 272 E CB -0.415 29.282 29.700 -0.005 0.000 0.795 272 E HN 0.806 nan 8.360 nan 0.000 0.504 273 A N 1.100 123.910 122.820 -0.018 0.000 2.121 273 A HA 0.026 4.347 4.320 0.000 0.000 0.218 273 A C 2.207 179.733 177.584 -0.097 0.000 1.154 273 A CA 1.271 53.273 52.037 -0.060 0.000 0.679 273 A CB -0.188 18.767 19.000 -0.076 0.000 0.795 273 A HN 0.196 nan 8.150 nan 0.000 0.458 274 A N 0.298 123.085 122.820 -0.055 0.000 2.238 274 A HA 0.143 4.464 4.320 0.000 0.000 0.208 274 A C 2.222 179.769 177.584 -0.062 0.000 1.177 274 A CA 1.271 53.255 52.037 -0.089 0.000 0.804 274 A CB -0.714 18.285 19.000 -0.002 0.000 0.823 274 A HN 0.822 nan 8.150 nan 0.000 0.482 275 S N -0.549 115.132 115.700 -0.032 0.000 2.382 275 S HA -0.165 4.305 4.470 0.000 0.000 0.228 275 S C 1.774 176.380 174.600 0.010 0.000 1.027 275 S CA 1.990 60.188 58.200 -0.002 0.000 0.991 275 S CB -1.033 62.167 63.200 0.000 0.000 0.823 275 S HN 0.443 nan 8.310 nan 0.000 0.469 276 T N 2.872 117.420 114.554 -0.009 0.000 2.777 276 T HA 0.162 4.513 4.350 0.000 0.000 0.266 276 T C 1.720 176.468 174.700 0.079 0.000 1.040 276 T CA 1.259 63.380 62.100 0.035 0.000 1.141 276 T CB -0.455 68.415 68.868 0.003 0.000 0.868 276 T HN 0.299 nan 8.240 nan 0.000 0.444 277 L N 0.339 121.552 121.223 -0.016 0.000 2.093 277 L HA -0.029 4.311 4.340 0.000 0.000 0.208 277 L C 2.869 179.823 176.870 0.139 0.000 1.085 277 L CA 1.205 56.041 54.840 -0.007 0.000 0.755 277 L CB -0.435 41.403 42.059 -0.368 0.000 0.904 277 L HN 0.177 nan 8.230 nan 0.000 0.435 278 R N -0.021 120.534 120.500 0.091 0.000 2.081 278 R HA -0.141 4.199 4.340 0.000 0.000 0.235 278 R C 2.431 178.826 176.300 0.158 0.000 1.131 278 R CA 1.380 57.571 56.100 0.152 0.000 0.960 278 R CB -0.452 29.902 30.300 0.092 0.000 0.856 278 R HN 0.335 nan 8.270 nan 0.000 0.436 279 A N 0.435 123.332 122.820 0.128 0.000 1.930 279 A HA -0.200 4.120 4.320 0.000 0.000 0.217 279 A C 2.362 180.047 177.584 0.167 0.000 1.175 279 A CA 1.426 53.535 52.037 0.120 0.000 0.627 279 A CB -0.954 18.094 19.000 0.080 0.000 0.815 279 A HN 0.554 nan 8.150 nan 0.000 0.443 280 C N -0.611 118.819 119.300 0.216 0.000 2.429 280 C HA 0.069 4.529 4.460 0.000 0.000 0.277 280 C C 3.144 178.317 174.990 0.306 0.000 1.262 280 C CA 1.225 60.408 59.018 0.275 0.000 1.733 280 C CB -1.322 26.648 27.740 0.383 0.000 2.010 280 C HN 0.671 nan 8.230 nan 0.000 0.483 281 A N 0.401 123.384 122.820 0.271 0.000 1.933 281 A HA -0.145 4.175 4.320 0.000 0.000 0.218 281 A C 2.343 179.993 177.584 0.111 0.000 1.175 281 A CA 1.494 53.628 52.037 0.161 0.000 0.628 281 A CB -0.601 18.495 19.000 0.159 0.000 0.814 281 A HN 0.748 nan 8.150 nan 0.000 0.444 282 R N -2.052 118.527 120.500 0.131 0.000 2.075 282 R HA -0.124 4.216 4.340 0.000 0.000 0.232 282 R C 2.194 178.552 176.300 0.096 0.000 1.126 282 R CA 1.556 57.711 56.100 0.091 0.000 0.963 282 R CB -0.587 29.768 30.300 0.091 0.000 0.858 282 R HN 0.764 nan 8.270 nan 0.000 0.435 283 Y N 1.108 121.415 120.300 0.012 0.000 2.207 283 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 283 Y C 2.168 178.059 175.900 -0.014 0.000 1.156 283 Y CA 1.297 59.390 58.100 -0.012 0.000 1.182 283 Y CB -0.367 38.074 38.460 -0.032 0.000 0.979 283 Y HN -0.166 nan 8.280 nan 0.000 0.521 284 V N 1.958 121.766 119.914 -0.176 0.000 2.453 284 V HA -0.276 3.844 4.120 0.000 0.000 0.252 284 V C 1.945 177.882 176.094 -0.262 0.000 1.068 284 V CA 2.445 64.586 62.300 -0.265 0.000 1.070 284 V CB -0.650 31.168 31.823 -0.008 0.000 0.664 284 V HN 0.657 nan 8.190 nan 0.000 0.461 285 I N -3.459 117.013 120.570 -0.162 0.000 4.018 285 I HA 0.322 4.492 4.170 0.000 0.000 0.337 285 I C 1.095 177.143 176.117 -0.115 0.000 1.327 285 I CA 0.273 61.491 61.300 -0.136 0.000 1.100 285 I CB -0.048 37.899 38.000 -0.088 0.000 1.025 285 I HN 0.116 nan 8.210 nan 0.000 0.396 286 E N 2.660 122.793 120.200 -0.111 0.000 2.368 286 E HA 0.313 4.663 4.350 0.000 0.000 0.283 286 E C -0.209 176.342 176.600 -0.080 0.000 1.476 286 E CA -0.128 56.235 56.400 -0.062 0.000 1.786 286 E CB 0.327 30.028 29.700 0.001 0.000 1.518 286 E HN 0.456 nan 8.360 nan 0.000 0.456 287 R N 0.000 120.434 120.500 -0.111 0.000 2.786 287 R HA 0.000 4.340 4.340 0.000 0.000 0.208 287 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 287 R CB 0.000 30.207 30.300 -0.156 0.000 0.687 287 R HN 0.000 nan 8.270 nan 0.000 0.535