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 3iw0_1_A DATA FIRST_RESID 20 DATA SEQUENCE PNLPPGFDFT DPAIYAERLP VAEFAELRSA APIWWNGQDP GKGGGFHDGG DATA SEQUENCE FWAITKLNDV KEISRHSDVF SSYENGVIPR FKNDIAREDI EVQRFVMLNM DATA SEQUENCE DAPHHTRLRK IISRGFTPRA VGRLHDELQE RAQKIAAEAA AAGSGDFVEQ DATA SEQUENCE VSCELPLQAI AGLLGVPQED RGKLFHWSNE MTGNEDPEYA HIDPKASSAE DATA SEQUENCE LIGYAMKMAE EKAKNPADDI VTQLIQADID GEKLSDDEFG FFVVMLAVAG DATA SEQUENCE NETTRNSITQ GMMAFAEHPD QWELYKKVRP ETAADEIVRW ATPVTAFQRT DATA SEQUENCE ALRDYELSGV QIKKGQRVVM FYRSANFDEE VFQDPFTFNI LRNPNPHVGF DATA SEQUENCE GGTGAHYCIG ANLARMTINL IFNAVADHMP DLKPISAPER LRSGWLNGIK DATA SEQUENCE HWQVDYT 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.196 177.300 -0.173 0.000 1.155 20 P CA 0.000 62.995 63.100 -0.176 0.000 0.800 20 P CB 0.000 31.457 31.700 -0.405 0.000 0.726 21 N N 0.997 119.589 118.700 -0.180 0.000 2.739 21 N HA 0.376 5.165 4.740 0.081 0.000 0.266 21 N C -0.856 174.499 175.510 -0.259 0.000 1.168 21 N CA 0.122 53.070 53.050 -0.170 0.000 1.055 21 N CB -0.607 37.797 38.487 -0.138 0.000 1.393 21 N HN 0.350 nan 8.380 nan 0.000 0.514 22 L N 2.365 123.427 121.223 -0.268 0.000 2.371 22 L HA 0.608 4.997 4.340 0.081 0.000 0.262 22 L C -1.964 174.782 176.870 -0.207 0.000 1.006 22 L CA -2.149 52.458 54.840 -0.387 0.000 0.818 22 L CB 1.969 43.706 42.059 -0.536 0.000 1.354 22 L HN 0.272 nan 8.230 nan 0.000 0.415 23 P HA 0.155 nan 4.420 nan 0.000 0.267 23 P C -2.523 174.809 177.300 0.054 0.000 1.200 23 P CA -0.799 62.278 63.100 -0.039 0.000 0.772 23 P CB -0.339 31.371 31.700 0.016 0.000 0.855 24 P HA 0.107 nan 4.420 nan 0.000 0.265 24 P C 0.939 178.287 177.300 0.080 0.000 1.193 24 P CA 1.002 64.146 63.100 0.073 0.000 0.765 24 P CB 0.157 31.882 31.700 0.042 0.000 0.823 25 G N 1.892 110.745 108.800 0.089 0.000 2.162 25 G HA2 -0.297 3.712 3.960 0.081 0.000 0.260 25 G HA3 -0.297 3.712 3.960 0.081 0.000 0.260 25 G C 0.026 174.953 174.900 0.045 0.000 0.976 25 G CA -0.481 44.649 45.100 0.049 0.000 0.655 25 G HN 0.525 nan 8.290 nan 0.000 0.533 26 F N 1.974 121.903 119.950 -0.034 0.000 2.504 26 F HA 0.509 5.085 4.527 0.082 0.000 0.369 26 F C 0.229 175.983 175.800 -0.077 0.000 1.082 26 F CA -0.160 57.764 58.000 -0.127 0.000 1.216 26 F CB 0.889 39.749 39.000 -0.235 0.000 1.108 26 F HN 0.062 nan 8.300 nan 0.000 0.554 27 D N 5.710 125.750 120.400 -0.599 0.000 2.549 27 D HA 0.137 4.826 4.640 0.081 0.000 0.251 27 D C 0.168 176.262 176.300 -0.343 0.000 1.153 27 D CA -0.442 53.423 54.000 -0.225 0.000 0.861 27 D CB 0.629 41.375 40.800 -0.090 0.000 1.207 27 D HN 0.418 nan 8.370 nan 0.000 0.543 28 F N 1.319 121.330 119.950 0.103 0.000 2.641 28 F HA -0.042 4.534 4.527 0.081 0.000 0.298 28 F C 2.328 178.369 175.800 0.401 0.000 1.146 28 F CA 1.080 59.141 58.000 0.101 0.000 1.464 28 F CB 0.142 39.099 39.000 -0.072 0.000 1.101 28 F HN 0.400 nan 8.300 nan 0.000 0.585 29 T N -4.393 110.488 114.554 0.545 0.000 3.105 29 T HA 0.047 4.446 4.350 0.081 0.000 0.253 29 T C 0.345 175.215 174.700 0.283 0.000 1.047 29 T CA -0.378 61.976 62.100 0.424 0.000 0.944 29 T CB -0.349 68.675 68.868 0.260 0.000 1.016 29 T HN -0.069 nan 8.240 nan 0.000 0.544 30 D N 3.197 123.691 120.400 0.157 0.000 2.363 30 D HA 0.170 4.859 4.640 0.081 0.000 0.263 30 D C -1.538 174.840 176.300 0.129 0.000 1.258 30 D CA -2.276 51.745 54.000 0.034 0.000 0.907 30 D CB 1.628 42.315 40.800 -0.188 0.000 1.107 30 D HN 0.069 nan 8.370 nan 0.000 0.495 31 P HA -0.108 nan 4.420 nan 0.000 0.219 31 P C 0.951 178.300 177.300 0.081 0.000 1.146 31 P CA 1.094 64.286 63.100 0.155 0.000 0.808 31 P CB 0.152 31.905 31.700 0.089 0.000 0.779 32 A N -0.657 122.164 122.820 0.002 0.000 1.978 32 A HA -0.188 4.181 4.320 0.081 0.000 0.220 32 A C 2.134 179.655 177.584 -0.106 0.000 1.170 32 A CA 1.360 53.367 52.037 -0.049 0.000 0.636 32 A CB -1.522 17.434 19.000 -0.073 0.000 0.810 32 A HN 0.150 nan 8.150 nan 0.000 0.448 33 I N -2.157 118.298 120.570 -0.193 0.000 2.133 33 I HA -0.253 3.966 4.170 0.081 0.000 0.238 33 I C 2.262 178.178 176.117 -0.335 0.000 1.074 33 I CA 1.441 62.526 61.300 -0.358 0.000 1.342 33 I CB -0.523 37.083 38.000 -0.658 0.000 1.053 33 I HN 0.379 nan 8.210 nan 0.000 0.404 34 Y N 0.803 121.061 120.300 -0.070 0.000 2.421 34 Y HA -0.087 4.512 4.550 0.082 0.000 0.292 34 Y C 2.569 178.433 175.900 -0.060 0.000 1.136 34 Y CA 0.819 58.885 58.100 -0.056 0.000 1.255 34 Y CB -0.779 37.653 38.460 -0.047 0.000 0.991 34 Y HN 0.119 nan 8.280 nan 0.000 0.552 35 A N -0.139 122.715 122.820 0.057 0.000 2.024 35 A HA -0.237 4.132 4.320 0.081 0.000 0.220 35 A C 2.144 179.719 177.584 -0.014 0.000 1.164 35 A CA 2.125 54.173 52.037 0.018 0.000 0.643 35 A CB -0.374 18.630 19.000 0.006 0.000 0.806 35 A HN 0.561 nan 8.150 nan 0.000 0.451 36 E N -1.102 119.069 120.200 -0.048 0.000 2.256 36 E HA 0.069 4.468 4.350 0.081 0.000 0.198 36 E C 0.565 177.118 176.600 -0.079 0.000 0.908 36 E CA 0.171 56.533 56.400 -0.064 0.000 0.915 36 E CB 0.313 29.965 29.700 -0.080 0.000 0.890 36 E HN 0.711 nan 8.360 nan 0.000 0.484 37 R N -0.530 119.903 120.500 -0.111 0.000 2.728 37 R HA 0.346 4.735 4.340 0.081 0.000 0.274 37 R C -1.575 174.632 176.300 -0.155 0.000 1.030 37 R CA -0.800 55.227 56.100 -0.122 0.000 0.876 37 R CB 0.367 30.585 30.300 -0.137 0.000 1.259 37 R HN -0.071 nan 8.270 nan 0.000 0.468 38 L N 1.763 122.923 121.223 -0.104 0.000 2.292 38 L HA 0.438 4.827 4.340 0.081 0.000 0.284 38 L C -1.793 175.003 176.870 -0.123 0.000 1.065 38 L CA -2.057 52.751 54.840 -0.053 0.000 0.806 38 L CB 1.611 43.679 42.059 0.014 0.000 1.175 38 L HN 0.514 nan 8.230 nan 0.000 0.431 39 P HA 0.058 nan 4.420 nan 0.000 0.220 39 P C 0.877 178.092 177.300 -0.141 0.000 1.806 39 P CA -0.121 62.835 63.100 -0.241 0.000 0.976 39 P CB 0.423 31.896 31.700 -0.378 0.000 1.952 40 V N 1.759 121.647 119.914 -0.044 0.000 2.307 40 V HA -0.242 3.927 4.120 0.081 0.000 0.245 40 V C 2.674 178.771 176.094 0.005 0.000 1.045 40 V CA 2.489 64.812 62.300 0.040 0.000 1.024 40 V CB -1.299 30.480 31.823 -0.073 0.000 0.651 40 V HN 0.309 nan 8.190 nan 0.000 0.449 41 A N -0.107 122.649 122.820 -0.107 0.000 1.933 41 A HA -0.233 4.136 4.320 0.081 0.000 0.218 41 A C 2.109 179.611 177.584 -0.137 0.000 1.175 41 A CA 1.989 53.945 52.037 -0.135 0.000 0.628 41 A CB -0.444 18.451 19.000 -0.174 0.000 0.814 41 A HN 0.576 nan 8.150 nan 0.000 0.444 42 E N -0.752 119.325 120.200 -0.204 0.000 2.072 42 E HA -0.081 4.317 4.350 0.081 0.000 0.191 42 E C 1.556 178.139 176.600 -0.028 0.000 0.985 42 E CA 1.154 57.397 56.400 -0.261 0.000 0.801 42 E CB -0.393 28.965 29.700 -0.571 0.000 0.750 42 E HN 0.617 nan 8.360 nan 0.000 0.452 43 F N 0.821 120.825 119.950 0.090 0.000 2.134 43 F HA -0.130 4.446 4.527 0.081 0.000 0.299 43 F C 2.306 178.076 175.800 -0.049 0.000 1.097 43 F CA 1.093 59.061 58.000 -0.053 0.000 1.264 43 F CB -1.008 37.969 39.000 -0.038 0.000 1.001 43 F HN 0.036 nan 8.300 nan 0.000 0.479 44 A N -0.376 122.551 122.820 0.179 0.000 1.933 44 A HA -0.234 4.135 4.320 0.081 0.000 0.218 44 A C 2.114 179.718 177.584 0.033 0.000 1.175 44 A CA 1.863 53.971 52.037 0.117 0.000 0.628 44 A CB -0.774 18.274 19.000 0.081 0.000 0.814 44 A HN 0.332 nan 8.150 nan 0.000 0.444 45 E N 0.374 120.554 120.200 -0.033 0.000 2.077 45 E HA -0.144 4.255 4.350 0.081 0.000 0.193 45 E C 1.821 178.365 176.600 -0.093 0.000 0.989 45 E CA 1.367 57.713 56.400 -0.089 0.000 0.800 45 E CB -0.426 29.175 29.700 -0.166 0.000 0.746 45 E HN 0.595 nan 8.360 nan 0.000 0.452 46 L N -0.053 121.110 121.223 -0.099 0.000 2.056 46 L HA -0.116 4.273 4.340 0.081 0.000 0.207 46 L C 2.743 179.609 176.870 -0.007 0.000 1.078 46 L CA 1.438 56.215 54.840 -0.106 0.000 0.749 46 L CB -0.419 41.550 42.059 -0.150 0.000 0.901 46 L HN 0.131 nan 8.230 nan 0.000 0.433 47 R N -0.773 119.748 120.500 0.034 0.000 2.105 47 R HA -0.172 4.216 4.340 0.081 0.000 0.239 47 R C 2.576 178.906 176.300 0.050 0.000 1.135 47 R CA 1.625 57.761 56.100 0.061 0.000 0.967 47 R CB -0.360 29.995 30.300 0.091 0.000 0.861 47 R HN 0.257 nan 8.270 nan 0.000 0.442 48 S N -0.329 115.390 115.700 0.032 0.000 2.362 48 S HA -0.016 4.503 4.470 0.081 0.000 0.221 48 S C 1.785 176.394 174.600 0.016 0.000 1.032 48 S CA 1.155 59.369 58.200 0.023 0.000 0.973 48 S CB 0.118 63.324 63.200 0.008 0.000 0.849 48 S HN 0.436 nan 8.310 nan 0.000 0.465 49 A N -0.551 122.267 122.820 -0.003 0.000 2.108 49 A HA 0.784 5.153 4.320 0.081 0.000 0.206 49 A C 0.903 178.504 177.584 0.029 0.000 1.212 49 A CA 0.614 52.649 52.037 -0.002 0.000 0.843 49 A CB 0.246 19.222 19.000 -0.041 0.000 0.902 49 A HN 0.920 nan 8.150 nan 0.000 0.477 50 A N -0.260 122.581 122.820 0.035 0.000 3.330 50 A HA 0.534 4.903 4.320 0.081 0.000 0.256 50 A C -2.135 175.541 177.584 0.154 0.000 1.185 50 A CA -0.353 51.757 52.037 0.121 0.000 0.940 50 A CB 0.208 19.287 19.000 0.133 0.000 1.397 50 A HN 0.055 nan 8.150 nan 0.000 0.678 51 P HA -0.042 nan 4.420 nan 0.000 0.219 51 P C 0.328 177.738 177.300 0.182 0.000 1.146 51 P CA 1.136 64.311 63.100 0.124 0.000 0.808 51 P CB 0.247 32.001 31.700 0.090 0.000 0.779 52 I N -1.051 119.659 120.570 0.232 0.000 2.410 52 I HA 0.370 4.589 4.170 0.081 0.000 0.286 52 I C -1.019 175.422 176.117 0.541 0.000 1.009 52 I CA -0.801 60.688 61.300 0.315 0.000 1.111 52 I CB 1.494 39.578 38.000 0.140 0.000 1.262 52 I HN -0.108 nan 8.210 nan 0.000 0.443 53 W N 8.573 130.136 121.300 0.438 0.000 2.900 53 W HA 0.328 5.036 4.660 0.081 0.000 0.336 53 W C -1.197 175.549 176.519 0.378 0.000 1.064 53 W CA -1.095 56.491 57.345 0.403 0.000 1.237 53 W CB 1.338 30.925 29.460 0.212 0.000 1.391 53 W HN 0.453 nan 8.180 nan 0.000 0.468 54 W N 7.659 128.605 121.300 -0.589 0.000 2.446 54 W HA 0.117 4.826 4.660 0.082 0.000 0.316 54 W C -0.540 175.068 176.519 -1.518 0.000 1.376 54 W CA 0.173 56.856 57.345 -1.103 0.000 1.300 54 W CB 0.621 29.400 29.460 -1.136 0.000 1.351 54 W HN 0.562 nan 8.180 nan 0.000 0.530 55 N N 4.747 122.356 118.700 -1.819 0.000 2.767 55 N HA 0.272 5.061 4.740 0.081 0.000 0.238 55 N C 0.363 174.930 175.510 -1.572 0.000 1.083 55 N CA -0.174 51.932 53.050 -1.573 0.000 0.964 55 N CB 0.210 37.887 38.487 -1.351 0.000 1.252 55 N HN 0.443 nan 8.380 nan 0.000 0.512 56 G N 1.642 109.801 108.800 -1.068 0.000 2.491 56 G HA2 0.133 4.142 3.960 0.081 0.000 0.242 56 G HA3 0.133 4.142 3.960 0.081 0.000 0.242 56 G C -0.560 174.132 174.900 -0.346 0.000 1.266 56 G CA -0.181 44.598 45.100 -0.535 0.000 0.844 56 G HN 0.575 nan 8.290 nan 0.000 0.571 57 Q N 0.640 120.322 119.800 -0.195 0.000 2.337 57 Q HA 0.220 4.609 4.340 0.081 0.000 0.270 57 Q C -1.106 174.875 176.000 -0.031 0.000 1.043 57 Q CA -0.906 54.842 55.803 -0.092 0.000 0.794 57 Q CB 2.337 31.047 28.738 -0.046 0.000 1.281 57 Q HN 0.512 nan 8.270 nan 0.000 0.446 58 D N 2.715 123.101 120.400 -0.023 0.000 2.368 58 D HA 0.143 4.832 4.640 0.081 0.000 0.240 58 D C -2.246 174.051 176.300 -0.005 0.000 1.169 58 D CA -1.376 52.620 54.000 -0.007 0.000 0.906 58 D CB 0.252 41.048 40.800 -0.008 0.000 1.187 58 D HN 0.163 nan 8.370 nan 0.000 0.435 59 P HA 0.092 nan 4.420 nan 0.000 0.262 59 P C 0.854 178.153 177.300 -0.001 0.000 1.182 59 P CA 0.679 63.786 63.100 0.012 0.000 0.761 59 P CB 0.445 32.160 31.700 0.024 0.000 0.795 60 G N 2.852 111.641 108.800 -0.019 0.000 2.234 60 G HA2 -0.306 3.703 3.960 0.081 0.000 0.260 60 G HA3 -0.306 3.703 3.960 0.081 0.000 0.260 60 G C 0.428 175.293 174.900 -0.058 0.000 0.987 60 G CA 0.035 45.117 45.100 -0.030 0.000 0.625 60 G HN 0.578 nan 8.290 nan 0.000 0.532 61 K N 0.470 120.837 120.400 -0.054 0.000 3.010 61 K HA 0.438 4.807 4.320 0.081 0.000 0.211 61 K C 1.487 178.076 176.600 -0.019 0.000 1.146 61 K CA 0.243 56.512 56.287 -0.029 0.000 1.070 61 K CB 0.857 33.348 32.500 -0.015 0.000 0.908 61 K HN 0.255 nan 8.250 nan 0.000 0.463 62 G N 0.096 108.856 108.800 -0.067 0.000 3.088 62 G HA2 0.116 4.125 3.960 0.081 0.000 0.217 62 G HA3 0.116 4.125 3.960 0.081 0.000 0.217 62 G C 0.918 175.876 174.900 0.098 0.000 1.159 62 G CA 0.115 45.216 45.100 0.001 0.000 0.760 62 G HN 0.440 nan 8.290 nan 0.000 0.550 63 G N -0.399 108.438 108.800 0.062 0.000 2.283 63 G HA2 0.176 4.184 3.960 0.081 0.000 0.280 63 G HA3 0.176 4.184 3.960 0.081 0.000 0.280 63 G C 1.236 176.182 174.900 0.076 0.000 1.029 63 G CA 1.131 46.301 45.100 0.117 0.000 0.840 63 G HN 1.815 nan 8.290 nan 0.000 0.505 64 G N -2.534 106.209 108.800 -0.095 0.000 2.213 64 G HA2 -0.110 3.898 3.960 0.081 0.000 0.226 64 G HA3 -0.110 3.898 3.960 0.081 0.000 0.226 64 G C 0.173 174.788 174.900 -0.475 0.000 0.992 64 G CA 0.247 45.177 45.100 -0.283 0.000 0.632 64 G HN 1.169 nan 8.290 nan 0.000 0.511 65 F N 1.776 121.767 119.950 0.069 0.000 2.411 65 F HA 0.561 5.137 4.527 0.081 0.000 0.352 65 F C 0.977 176.781 175.800 0.007 0.000 1.123 65 F CA -0.828 57.233 58.000 0.102 0.000 1.044 65 F CB 1.201 40.251 39.000 0.084 0.000 1.135 65 F HN 0.071 nan 8.300 nan 0.000 0.461 66 H N 2.256 121.431 119.070 0.175 0.000 2.503 66 H HA 0.083 4.687 4.556 0.081 0.000 0.296 66 H C 0.113 175.519 175.328 0.129 0.000 1.097 66 H CA 0.083 56.200 56.048 0.115 0.000 1.055 66 H CB 0.150 29.947 29.762 0.059 0.000 1.580 66 H HN 0.628 nan 8.280 nan 0.000 0.546 67 D N -1.054 119.489 120.400 0.238 0.000 2.360 67 D HA 0.055 4.744 4.640 0.081 0.000 0.210 67 D C 1.783 178.204 176.300 0.202 0.000 1.047 67 D CA 0.624 54.751 54.000 0.212 0.000 0.854 67 D CB 0.481 41.417 40.800 0.227 0.000 0.936 67 D HN 0.378 nan 8.370 nan 0.000 0.514 68 G N -1.079 107.819 108.800 0.164 0.000 2.176 68 G HA2 0.122 4.130 3.960 0.081 0.000 0.232 68 G HA3 0.122 4.130 3.960 0.081 0.000 0.232 68 G C 0.689 175.655 174.900 0.110 0.000 0.986 68 G CA 0.022 45.211 45.100 0.148 0.000 0.643 68 G HN 1.225 nan 8.290 nan 0.000 0.522 69 G N -1.165 107.641 108.800 0.010 0.000 2.339 69 G HA2 0.669 4.678 3.960 0.081 0.000 0.275 69 G HA3 0.669 4.678 3.960 0.081 0.000 0.275 69 G C -0.693 173.774 174.900 -0.721 0.000 1.323 69 G CA 0.075 44.866 45.100 -0.515 0.000 0.927 69 G HN 1.845 nan 8.290 nan 0.000 0.486 70 F N -3.367 115.699 119.950 -1.474 0.000 2.713 70 F HA 0.759 5.335 4.527 0.082 0.000 0.311 70 F C -1.680 173.537 175.800 -0.972 0.000 1.141 70 F CA -2.279 55.162 58.000 -0.931 0.000 0.939 70 F CB 0.718 39.500 39.000 -0.364 0.000 1.325 70 F HN 0.568 nan 8.300 nan 0.000 0.453 71 W N 2.085 123.434 121.300 0.081 0.000 2.335 71 W HA 0.687 5.396 4.660 0.081 0.000 0.306 71 W C -0.040 176.709 176.519 0.382 0.000 1.216 71 W CA -0.553 56.913 57.345 0.202 0.000 1.237 71 W CB 1.414 31.044 29.460 0.283 0.000 1.243 71 W HN 0.804 nan 8.180 nan 0.000 0.493 72 A N 5.670 128.859 122.820 0.614 0.000 2.354 72 A HA 0.478 4.847 4.320 0.081 0.000 0.281 72 A C -0.494 177.402 177.584 0.520 0.000 1.174 72 A CA -0.410 52.073 52.037 0.743 0.000 0.828 72 A CB -0.061 19.334 19.000 0.659 0.000 1.099 72 A HN 0.500 nan 8.150 nan 0.000 0.516 73 I N 4.006 124.821 120.570 0.409 0.000 2.330 73 I HA 0.264 4.483 4.170 0.081 0.000 0.289 73 I C 1.228 177.462 176.117 0.194 0.000 1.001 73 I CA 0.062 61.486 61.300 0.208 0.000 1.193 73 I CB 0.821 38.842 38.000 0.035 0.000 1.345 73 I HN 0.791 nan 8.210 nan 0.000 0.461 74 T N 1.841 116.478 114.554 0.137 0.000 2.975 74 T HA 0.255 4.654 4.350 0.081 0.000 0.257 74 T C 0.682 175.412 174.700 0.051 0.000 1.003 74 T CA -0.115 62.031 62.100 0.077 0.000 0.932 74 T CB 0.530 69.440 68.868 0.070 0.000 1.087 74 T HN 0.252 nan 8.240 nan 0.000 0.512 75 K N 1.306 121.741 120.400 0.059 0.000 2.138 75 K HA 0.445 4.814 4.320 0.081 0.000 0.263 75 K C 0.758 177.390 176.600 0.052 0.000 0.965 75 K CA -0.628 55.693 56.287 0.057 0.000 0.868 75 K CB 2.505 35.036 32.500 0.053 0.000 1.083 75 K HN 0.072 nan 8.250 nan 0.000 0.443 76 L N 2.684 123.946 121.223 0.065 0.000 2.046 76 L HA -0.243 4.146 4.340 0.081 0.000 0.208 76 L C 1.394 178.291 176.870 0.046 0.000 1.077 76 L CA 1.653 56.537 54.840 0.073 0.000 0.747 76 L CB -0.019 42.087 42.059 0.079 0.000 0.896 76 L HN 0.549 nan 8.230 nan 0.000 0.432 77 N N 0.093 118.809 118.700 0.026 0.000 2.244 77 N HA -0.176 4.612 4.740 0.081 0.000 0.183 77 N C 1.377 176.903 175.510 0.028 0.000 1.016 77 N CA 1.421 54.485 53.050 0.023 0.000 0.866 77 N CB -0.363 38.133 38.487 0.014 0.000 0.980 77 N HN 0.439 nan 8.380 nan 0.000 0.430 78 D N 0.218 120.629 120.400 0.019 0.000 2.149 78 D HA -0.036 4.653 4.640 0.081 0.000 0.201 78 D C 2.081 178.357 176.300 -0.039 0.000 0.972 78 D CA 0.406 54.402 54.000 -0.006 0.000 0.835 78 D CB -0.180 40.617 40.800 -0.006 0.000 0.966 78 D HN -0.016 nan 8.370 nan 0.000 0.476 79 V N 1.435 121.340 119.914 -0.014 0.000 2.287 79 V HA -0.261 3.907 4.120 0.081 0.000 0.248 79 V C 2.372 178.485 176.094 0.033 0.000 1.053 79 V CA 1.620 63.914 62.300 -0.009 0.000 1.027 79 V CB -0.354 31.501 31.823 0.054 0.000 0.646 79 V HN 0.182 nan 8.190 nan 0.000 0.447 80 K N -0.306 120.130 120.400 0.059 0.000 2.063 80 K HA -0.258 4.111 4.320 0.081 0.000 0.208 80 K C 2.251 178.898 176.600 0.077 0.000 1.048 80 K CA 1.904 58.235 56.287 0.073 0.000 0.928 80 K CB -0.198 32.337 32.500 0.059 0.000 0.713 80 K HN 0.576 nan 8.250 nan 0.000 0.442 81 E N 1.094 121.338 120.200 0.072 0.000 2.051 81 E HA -0.177 4.222 4.350 0.081 0.000 0.192 81 E C 1.999 178.674 176.600 0.126 0.000 0.991 81 E CA 0.965 57.456 56.400 0.152 0.000 0.799 81 E CB -0.011 29.759 29.700 0.116 0.000 0.748 81 E HN 0.220 nan 8.360 nan 0.000 0.449 82 I N 0.645 121.142 120.570 -0.121 0.000 2.208 82 I HA -0.278 3.941 4.170 0.081 0.000 0.245 82 I C 2.479 178.560 176.117 -0.059 0.000 1.097 82 I CA 1.086 62.159 61.300 -0.378 0.000 1.363 82 I CB -0.178 37.431 38.000 -0.652 0.000 1.051 82 I HN 0.082 nan 8.210 nan 0.000 0.413 83 S N 0.062 115.769 115.700 0.012 0.000 2.383 83 S HA -0.185 4.334 4.470 0.081 0.000 0.227 83 S C 2.062 176.725 174.600 0.104 0.000 1.026 83 S CA 1.137 59.389 58.200 0.087 0.000 0.981 83 S CB -0.313 62.967 63.200 0.133 0.000 0.818 83 S HN 0.392 nan 8.310 nan 0.000 0.472 84 R N 0.833 121.390 120.500 0.096 0.000 2.090 84 R HA -0.044 4.345 4.340 0.081 0.000 0.228 84 R C 0.189 176.462 176.300 -0.046 0.000 1.110 84 R CA 1.151 57.262 56.100 0.019 0.000 0.973 84 R CB -0.162 30.136 30.300 -0.004 0.000 0.869 84 R HN 0.390 nan 8.270 nan 0.000 0.440 85 H N 0.455 119.585 119.070 0.099 0.000 2.640 85 H HA 0.095 4.700 4.556 0.081 0.000 0.220 85 H C 0.979 176.385 175.328 0.130 0.000 1.852 85 H CA 0.209 56.327 56.048 0.116 0.000 1.275 85 H CB 0.668 30.507 29.762 0.128 0.000 1.675 85 H HN 0.281 nan 8.280 nan 0.000 0.523 86 S N -0.497 115.286 115.700 0.138 0.000 2.481 86 S HA -0.174 4.345 4.470 0.081 0.000 0.231 86 S C 1.733 176.373 174.600 0.068 0.000 0.996 86 S CA 0.697 58.968 58.200 0.120 0.000 0.942 86 S CB 0.131 63.384 63.200 0.088 0.000 0.768 86 S HN 0.651 nan 8.310 nan 0.000 0.520 87 D N 1.985 122.413 120.400 0.048 0.000 2.218 87 D HA -0.089 4.600 4.640 0.081 0.000 0.204 87 D C 1.724 178.007 176.300 -0.029 0.000 0.976 87 D CA 0.865 54.876 54.000 0.018 0.000 0.853 87 D CB -0.476 40.342 40.800 0.031 0.000 0.939 87 D HN 0.464 nan 8.370 nan 0.000 0.481 88 V N -0.888 118.971 119.914 -0.091 0.000 2.672 88 V HA 0.090 4.259 4.120 0.081 0.000 0.242 88 V C 0.432 176.247 176.094 -0.465 0.000 1.059 88 V CA 0.354 62.447 62.300 -0.344 0.000 1.081 88 V CB -0.311 31.123 31.823 -0.648 0.000 0.752 88 V HN -0.057 nan 8.190 nan 0.000 0.472 89 F N 1.328 121.235 119.950 -0.071 0.000 2.313 89 F HA 0.514 5.090 4.527 0.081 0.000 0.369 89 F C 0.615 176.390 175.800 -0.042 0.000 1.109 89 F CA -0.317 57.638 58.000 -0.076 0.000 1.132 89 F CB 1.152 40.083 39.000 -0.114 0.000 1.291 89 F HN -0.105 nan 8.300 nan 0.000 0.496 90 S N 1.509 117.264 115.700 0.092 0.000 2.537 90 S HA 0.252 4.771 4.470 0.081 0.000 0.275 90 S C 1.054 175.664 174.600 0.016 0.000 1.272 90 S CA -0.471 57.765 58.200 0.060 0.000 1.050 90 S CB 1.020 64.259 63.200 0.064 0.000 0.961 90 S HN 0.588 nan 8.310 nan 0.000 0.496 91 S N 3.430 119.115 115.700 -0.024 0.000 2.439 91 S HA 0.010 4.529 4.470 0.081 0.000 0.224 91 S C 1.281 175.847 174.600 -0.058 0.000 1.029 91 S CA 0.374 58.487 58.200 -0.144 0.000 0.946 91 S CB -0.492 62.484 63.200 -0.374 0.000 0.797 91 S HN 0.863 nan 8.310 nan 0.000 0.504 92 Y N 2.613 122.858 120.300 -0.091 0.000 2.200 92 Y HA -0.113 4.486 4.550 0.081 0.000 0.290 92 Y C 2.361 178.228 175.900 -0.055 0.000 1.137 92 Y CA 1.820 59.878 58.100 -0.071 0.000 1.163 92 Y CB -0.186 38.254 38.460 -0.034 0.000 0.988 92 Y HN 0.150 nan 8.280 nan 0.000 0.518 93 E N 0.606 120.874 120.200 0.114 0.000 2.058 93 E HA -0.207 4.192 4.350 0.081 0.000 0.194 93 E C 0.986 177.556 176.600 -0.049 0.000 0.997 93 E CA 2.005 58.441 56.400 0.061 0.000 0.801 93 E CB -0.208 29.547 29.700 0.093 0.000 0.746 93 E HN 0.449 nan 8.360 nan 0.000 0.450 94 N N -0.645 118.029 118.700 -0.043 0.000 2.194 94 N HA 0.217 5.006 4.740 0.081 0.000 0.231 94 N C -0.241 175.284 175.510 0.025 0.000 1.247 94 N CA 0.658 53.724 53.050 0.027 0.000 0.884 94 N CB 1.216 39.699 38.487 -0.007 0.000 1.146 94 N HN 0.232 nan 8.380 nan 0.000 0.516 95 G N 0.652 109.394 108.800 -0.097 0.000 2.877 95 G HA2 -0.271 3.738 3.960 0.081 0.000 0.279 95 G HA3 -0.271 3.738 3.960 0.081 0.000 0.279 95 G C 0.742 175.524 174.900 -0.196 0.000 1.431 95 G CA -0.008 45.016 45.100 -0.127 0.000 0.883 95 G HN 0.337 nan 8.290 nan 0.000 0.547 96 V N -1.933 117.792 119.914 -0.314 0.000 3.621 96 V HA 0.500 4.668 4.120 0.081 0.000 0.263 96 V C 1.508 177.362 176.094 -0.399 0.000 1.272 96 V CA 0.868 62.907 62.300 -0.434 0.000 1.080 96 V CB -0.133 31.243 31.823 -0.745 0.000 0.816 96 V HN 0.701 nan 8.190 nan 0.000 0.451 97 I N 3.619 123.932 120.570 -0.429 0.000 2.517 97 I HA 0.222 4.441 4.170 0.081 0.000 0.285 97 I C -1.206 174.619 176.117 -0.488 0.000 1.106 97 I CA -1.230 59.657 61.300 -0.689 0.000 1.402 97 I CB 1.592 38.961 38.000 -1.051 0.000 1.399 97 I HN 0.151 nan 8.210 nan 0.000 0.535 98 P HA 0.076 nan 4.420 nan 0.000 0.255 98 P C -0.006 177.218 177.300 -0.126 0.000 1.248 98 P CA 0.205 63.097 63.100 -0.346 0.000 0.807 98 P CB 0.426 31.859 31.700 -0.444 0.000 1.150 99 R N -0.402 119.952 120.500 -0.244 0.000 2.523 99 R HA 0.539 4.928 4.340 0.081 0.000 0.278 99 R C -1.454 174.640 176.300 -0.344 0.000 1.150 99 R CA -0.265 55.783 56.100 -0.086 0.000 0.987 99 R CB 0.484 30.822 30.300 0.063 0.000 1.232 99 R HN -0.246 nan 8.270 nan 0.000 0.424 100 F N 1.232 121.242 119.950 0.101 0.000 2.712 100 F HA 0.551 5.126 4.527 0.080 0.000 0.367 100 F C 0.454 176.281 175.800 0.045 0.000 1.132 100 F CA -0.987 57.052 58.000 0.064 0.000 1.066 100 F CB 0.885 39.866 39.000 -0.031 0.000 1.416 100 F HN 0.150 nan 8.300 nan 0.000 0.515 101 K N 1.097 121.654 120.400 0.261 0.000 2.527 101 K HA -0.036 4.332 4.320 0.081 0.000 0.278 101 K C 0.613 177.273 176.600 0.101 0.000 0.981 101 K CA 0.001 56.373 56.287 0.141 0.000 1.009 101 K CB 0.222 32.787 32.500 0.107 0.000 0.895 101 K HN 0.433 nan 8.250 nan 0.000 0.493 102 N N 2.242 120.980 118.700 0.063 0.000 2.205 102 N HA -0.171 4.618 4.740 0.081 0.000 0.186 102 N C 0.785 176.307 175.510 0.020 0.000 1.015 102 N CA 1.462 54.527 53.050 0.024 0.000 0.862 102 N CB -0.069 38.425 38.487 0.011 0.000 0.986 102 N HN 0.639 nan 8.380 nan 0.000 0.429 103 D N 0.245 120.666 120.400 0.036 0.000 2.363 103 D HA -0.012 4.676 4.640 0.081 0.000 0.214 103 D C 0.770 177.076 176.300 0.010 0.000 1.093 103 D CA -0.457 53.568 54.000 0.040 0.000 0.837 103 D CB -0.847 39.973 40.800 0.033 0.000 0.948 103 D HN 0.373 nan 8.370 nan 0.000 0.507 104 I N -0.857 119.704 120.570 -0.014 0.000 2.919 104 I HA 0.197 4.415 4.170 0.081 0.000 0.303 104 I C 0.417 176.465 176.117 -0.116 0.000 1.221 104 I CA -0.647 60.600 61.300 -0.088 0.000 1.444 104 I CB 0.288 38.178 38.000 -0.184 0.000 1.331 104 I HN -0.046 nan 8.210 nan 0.000 0.572 105 A N 4.864 127.608 122.820 -0.127 0.000 2.425 105 A HA 0.288 4.657 4.320 0.081 0.000 0.249 105 A C 1.316 178.786 177.584 -0.190 0.000 1.084 105 A CA -0.468 51.491 52.037 -0.129 0.000 0.781 105 A CB 0.682 19.622 19.000 -0.101 0.000 1.019 105 A HN 0.925 nan 8.150 nan 0.000 0.490 106 R N 1.365 121.761 120.500 -0.175 0.000 2.117 106 R HA -0.155 4.234 4.340 0.081 0.000 0.243 106 R C 2.055 178.235 176.300 -0.199 0.000 1.143 106 R CA 2.857 58.840 56.100 -0.195 0.000 0.968 106 R CB -1.001 29.210 30.300 -0.148 0.000 0.863 106 R HN 0.915 nan 8.270 nan 0.000 0.444 107 E N 0.749 120.854 120.200 -0.158 0.000 2.097 107 E HA -0.219 4.180 4.350 0.081 0.000 0.196 107 E C 1.656 178.152 176.600 -0.173 0.000 1.000 107 E CA 1.859 58.173 56.400 -0.142 0.000 0.804 107 E CB -0.833 28.811 29.700 -0.094 0.000 0.740 107 E HN 0.581 nan 8.360 nan 0.000 0.454 108 D N -0.380 119.897 120.400 -0.204 0.000 2.269 108 D HA 0.035 4.724 4.640 0.081 0.000 0.208 108 D C 1.945 178.022 176.300 -0.372 0.000 0.963 108 D CA 0.584 54.442 54.000 -0.237 0.000 0.864 108 D CB -0.079 40.583 40.800 -0.229 0.000 0.936 108 D HN 0.579 nan 8.370 nan 0.000 0.505 109 I N 0.840 121.136 120.570 -0.457 0.000 2.233 109 I HA -0.172 4.047 4.170 0.081 0.000 0.243 109 I C 2.056 177.998 176.117 -0.292 0.000 1.093 109 I CA 0.976 61.983 61.300 -0.489 0.000 1.380 109 I CB -0.171 37.553 38.000 -0.459 0.000 1.067 109 I HN -0.085 nan 8.210 nan 0.000 0.413 110 E N 0.417 120.454 120.200 -0.272 0.000 2.268 110 E HA -0.132 4.267 4.350 0.081 0.000 0.195 110 E C 2.252 178.636 176.600 -0.359 0.000 0.995 110 E CA 0.749 56.967 56.400 -0.304 0.000 0.836 110 E CB 0.058 29.595 29.700 -0.272 0.000 0.763 110 E HN 0.275 nan 8.360 nan 0.000 0.491 111 V N 1.650 121.396 119.914 -0.279 0.000 2.720 111 V HA -0.259 3.910 4.120 0.081 0.000 0.256 111 V C 2.019 177.984 176.094 -0.216 0.000 1.082 111 V CA 1.591 63.742 62.300 -0.248 0.000 1.101 111 V CB -0.431 31.374 31.823 -0.031 0.000 0.693 111 V HN 0.296 nan 8.190 nan 0.000 0.479 112 Q N -0.359 119.328 119.800 -0.190 0.000 2.291 112 Q HA -0.191 4.198 4.340 0.081 0.000 0.206 112 Q C 2.247 178.129 176.000 -0.196 0.000 0.976 112 Q CA 1.064 56.786 55.803 -0.136 0.000 0.875 112 Q CB -0.245 28.431 28.738 -0.103 0.000 0.927 112 Q HN 0.604 nan 8.270 nan 0.000 0.450 113 R N -0.353 119.949 120.500 -0.330 0.000 2.293 113 R HA -0.091 4.298 4.340 0.081 0.000 0.219 113 R C 1.275 177.416 176.300 -0.264 0.000 1.091 113 R CA 0.711 56.619 56.100 -0.319 0.000 1.004 113 R CB -0.071 29.945 30.300 -0.472 0.000 0.865 113 R HN 0.185 nan 8.270 nan 0.000 0.469 114 F N 0.331 120.096 119.950 -0.310 0.000 2.502 114 F HA -0.045 4.533 4.527 0.084 0.000 0.298 114 F C 1.245 176.724 175.800 -0.535 0.000 1.111 114 F CA 0.066 57.687 58.000 -0.632 0.000 1.445 114 F CB -0.266 37.959 39.000 -1.292 0.000 1.081 114 F HN -0.194 nan 8.300 nan 0.000 0.558 115 V N -2.018 117.841 119.914 -0.092 0.000 2.732 115 V HA 0.265 4.434 4.120 0.081 0.000 0.310 115 V C 1.155 177.262 176.094 0.021 0.000 1.053 115 V CA -0.935 61.376 62.300 0.018 0.000 0.957 115 V CB 1.773 33.636 31.823 0.067 0.000 1.018 115 V HN 0.240 nan 8.190 nan 0.000 0.452 116 M N 2.263 121.914 119.600 0.086 0.000 2.202 116 M HA -0.095 4.433 4.480 0.081 0.000 0.262 116 M C 1.631 178.062 176.300 0.218 0.000 1.063 116 M CA 2.155 57.536 55.300 0.135 0.000 1.097 116 M CB -0.206 32.488 32.600 0.156 0.000 1.382 116 M HN 0.849 nan 8.290 nan 0.000 0.413 117 L N 1.272 122.555 121.223 0.099 0.000 2.127 117 L HA -0.189 4.200 4.340 0.081 0.000 0.211 117 L C 1.040 177.785 176.870 -0.209 0.000 1.089 117 L CA 1.806 56.620 54.840 -0.043 0.000 0.757 117 L CB -0.520 41.450 42.059 -0.148 0.000 0.899 117 L HN 0.402 nan 8.230 nan 0.000 0.434 118 N N -0.642 117.987 118.700 -0.119 0.000 2.321 118 N HA 0.215 5.004 4.740 0.081 0.000 0.242 118 N C -0.450 175.073 175.510 0.021 0.000 1.141 118 N CA 0.098 53.065 53.050 -0.139 0.000 0.864 118 N CB 0.336 38.721 38.487 -0.170 0.000 1.100 118 N HN 0.382 nan 8.380 nan 0.000 0.510 119 M N 0.047 119.713 119.600 0.109 0.000 2.578 119 M HA 0.324 4.853 4.480 0.081 0.000 0.321 119 M C -0.663 175.757 176.300 0.199 0.000 1.182 119 M CA -0.641 54.770 55.300 0.185 0.000 0.965 119 M CB 1.642 34.272 32.600 0.051 0.000 1.694 119 M HN -0.186 nan 8.290 nan 0.000 0.461 120 D N 0.749 121.229 120.400 0.133 0.000 2.326 120 D HA 0.592 5.280 4.640 0.081 0.000 0.248 120 D C -0.483 175.878 176.300 0.102 0.000 1.001 120 D CA -0.337 53.718 54.000 0.092 0.000 0.961 120 D CB 1.436 42.252 40.800 0.027 0.000 1.183 120 D HN 0.687 nan 8.370 nan 0.000 0.502 121 A N 1.259 124.128 122.820 0.083 0.000 2.483 121 A HA 0.289 4.658 4.320 0.081 0.000 0.238 121 A C -1.211 176.396 177.584 0.039 0.000 1.070 121 A CA -0.505 51.581 52.037 0.082 0.000 0.770 121 A CB -0.120 18.914 19.000 0.056 0.000 1.008 121 A HN 0.478 nan 8.150 nan 0.000 0.497 122 P HA -0.048 nan 4.420 nan 0.000 0.240 122 P C 1.018 178.387 177.300 0.115 0.000 1.190 122 P CA 1.059 64.195 63.100 0.058 0.000 0.781 122 P CB -0.056 31.659 31.700 0.025 0.000 0.931 123 H N -0.279 118.797 119.070 0.010 0.000 2.321 123 H HA -0.186 4.419 4.556 0.081 0.000 0.300 123 H C 2.320 177.676 175.328 0.046 0.000 1.087 123 H CA 1.243 57.306 56.048 0.024 0.000 1.319 123 H CB -0.170 29.605 29.762 0.021 0.000 1.379 123 H HN 0.115 nan 8.280 nan 0.000 0.501 124 H N 0.132 119.220 119.070 0.030 0.000 2.353 124 H HA -0.120 4.484 4.556 0.081 0.000 0.298 124 H C 1.668 176.973 175.328 -0.039 0.000 1.103 124 H CA 2.001 58.016 56.048 -0.055 0.000 1.293 124 H CB -0.054 29.662 29.762 -0.076 0.000 1.372 124 H HN 0.398 nan 8.280 nan 0.000 0.501 125 T N 1.039 115.552 114.554 -0.069 0.000 2.684 125 T HA -0.178 4.221 4.350 0.081 0.000 0.267 125 T C 2.138 176.770 174.700 -0.114 0.000 1.036 125 T CA 1.629 63.668 62.100 -0.102 0.000 1.148 125 T CB -0.231 68.640 68.868 0.005 0.000 0.863 125 T HN 0.413 nan 8.240 nan 0.000 0.436 126 R N 0.802 121.282 120.500 -0.034 0.000 2.070 126 R HA -0.012 4.377 4.340 0.081 0.000 0.233 126 R C 2.425 178.704 176.300 -0.035 0.000 1.137 126 R CA 1.277 57.373 56.100 -0.007 0.000 0.945 126 R CB -0.506 29.828 30.300 0.057 0.000 0.845 126 R HN 0.347 nan 8.270 nan 0.000 0.430 127 L N 0.277 121.473 121.223 -0.044 0.000 2.046 127 L HA -0.142 4.247 4.340 0.081 0.000 0.208 127 L C 2.899 179.687 176.870 -0.137 0.000 1.077 127 L CA 1.591 56.395 54.840 -0.061 0.000 0.747 127 L CB -0.436 41.591 42.059 -0.053 0.000 0.896 127 L HN 0.255 nan 8.230 nan 0.000 0.432 128 R N 0.765 121.097 120.500 -0.281 0.000 2.096 128 R HA -0.207 4.182 4.340 0.081 0.000 0.235 128 R C 2.288 178.511 176.300 -0.129 0.000 1.127 128 R CA 1.572 57.515 56.100 -0.261 0.000 0.968 128 R CB -0.177 29.839 30.300 -0.473 0.000 0.861 128 R HN 0.169 nan 8.270 nan 0.000 0.440 129 K N 0.131 120.464 120.400 -0.112 0.000 2.057 129 K HA -0.117 4.252 4.320 0.081 0.000 0.207 129 K C 1.910 178.487 176.600 -0.039 0.000 1.049 129 K CA 1.799 58.052 56.287 -0.056 0.000 0.931 129 K CB -0.119 32.354 32.500 -0.045 0.000 0.714 129 K HN 0.227 nan 8.250 nan 0.000 0.440 130 I N 0.938 121.479 120.570 -0.047 0.000 2.179 130 I HA -0.283 3.936 4.170 0.081 0.000 0.242 130 I C 2.214 178.290 176.117 -0.068 0.000 1.088 130 I CA 1.250 62.523 61.300 -0.046 0.000 1.357 130 I CB -0.202 37.773 38.000 -0.041 0.000 1.051 130 I HN 0.161 nan 8.210 nan 0.000 0.409 131 I N 0.706 121.219 120.570 -0.096 0.000 2.493 131 I HA -0.245 3.974 4.170 0.081 0.000 0.254 131 I C 2.673 178.841 176.117 0.086 0.000 1.160 131 I CA 1.325 62.547 61.300 -0.131 0.000 1.445 131 I CB -0.385 37.517 38.000 -0.162 0.000 1.086 131 I HN 0.332 nan 8.210 nan 0.000 0.433 132 S N 1.155 116.903 115.700 0.080 0.000 2.440 132 S HA -0.220 4.299 4.470 0.081 0.000 0.238 132 S C 2.010 176.692 174.600 0.137 0.000 1.010 132 S CA 0.859 59.147 58.200 0.146 0.000 0.972 132 S CB -0.515 62.724 63.200 0.066 0.000 0.774 132 S HN 0.427 nan 8.310 nan 0.000 0.501 133 R N 0.931 121.467 120.500 0.060 0.000 2.139 133 R HA -0.060 4.329 4.340 0.081 0.000 0.243 133 R C 2.466 178.775 176.300 0.014 0.000 1.145 133 R CA 1.367 57.482 56.100 0.026 0.000 0.976 133 R CB -0.886 29.409 30.300 -0.008 0.000 0.866 133 R HN 0.619 nan 8.270 nan 0.000 0.449 134 G N -1.280 107.525 108.800 0.008 0.000 2.880 134 G HA2 -0.077 3.932 3.960 0.081 0.000 0.209 134 G HA3 -0.077 3.932 3.960 0.081 0.000 0.209 134 G C 0.565 175.214 174.900 -0.418 0.000 1.157 134 G CA 0.010 45.006 45.100 -0.174 0.000 0.779 134 G HN 0.203 nan 8.290 nan 0.000 0.539 135 F N 1.240 121.234 119.950 0.072 0.000 2.791 135 F HA 0.221 4.797 4.527 0.081 0.000 0.316 135 F C 1.267 177.096 175.800 0.049 0.000 1.134 135 F CA -0.786 57.258 58.000 0.072 0.000 1.222 135 F CB 0.129 39.177 39.000 0.079 0.000 1.034 135 F HN -0.052 nan 8.300 nan 0.000 0.516 136 T N -2.067 112.567 114.554 0.133 0.000 2.903 136 T HA 0.067 4.466 4.350 0.081 0.000 0.314 136 T C -1.538 173.212 174.700 0.082 0.000 1.078 136 T CA -1.189 60.967 62.100 0.092 0.000 1.114 136 T CB 1.039 69.939 68.868 0.053 0.000 0.987 136 T HN -0.125 nan 8.240 nan 0.000 0.548 137 P HA -0.125 nan 4.420 nan 0.000 0.216 137 P C 1.666 178.995 177.300 0.049 0.000 1.150 137 P CA 1.093 64.230 63.100 0.061 0.000 0.843 137 P CB 0.023 31.752 31.700 0.047 0.000 0.787 138 R N -0.203 120.319 120.500 0.038 0.000 2.066 138 R HA -0.083 4.306 4.340 0.081 0.000 0.232 138 R C 2.157 178.473 176.300 0.028 0.000 1.131 138 R CA 1.709 57.826 56.100 0.029 0.000 0.955 138 R CB -0.968 29.345 30.300 0.021 0.000 0.851 138 R HN 0.055 nan 8.270 nan 0.000 0.432 139 A N 0.202 123.034 122.820 0.021 0.000 1.883 139 A HA -0.120 4.249 4.320 0.081 0.000 0.217 139 A C 2.275 179.863 177.584 0.006 0.000 1.186 139 A CA 1.789 53.827 52.037 0.001 0.000 0.624 139 A CB -0.638 18.343 19.000 -0.032 0.000 0.822 139 A HN 0.243 nan 8.150 nan 0.000 0.444 140 V N -0.147 119.782 119.914 0.025 0.000 2.358 140 V HA -0.136 4.033 4.120 0.081 0.000 0.246 140 V C 2.818 178.959 176.094 0.077 0.000 1.047 140 V CA 1.804 64.135 62.300 0.052 0.000 1.035 140 V CB -1.446 30.435 31.823 0.096 0.000 0.658 140 V HN 0.618 nan 8.190 nan 0.000 0.452 141 G N -0.060 108.784 108.800 0.074 0.000 2.450 141 G HA2 -0.258 3.751 3.960 0.081 0.000 0.220 141 G HA3 -0.258 3.751 3.960 0.081 0.000 0.220 141 G C 1.708 176.663 174.900 0.091 0.000 1.130 141 G CA 0.609 45.759 45.100 0.084 0.000 0.760 141 G HN 0.445 nan 8.290 nan 0.000 0.557 142 R N -0.324 120.215 120.500 0.065 0.000 2.193 142 R HA 0.106 4.495 4.340 0.081 0.000 0.229 142 R C 2.187 178.534 176.300 0.077 0.000 1.110 142 R CA 0.488 56.624 56.100 0.061 0.000 0.988 142 R CB -0.258 30.066 30.300 0.039 0.000 0.871 142 R HN 0.367 nan 8.270 nan 0.000 0.458 143 L N -0.321 120.952 121.223 0.083 0.000 2.492 143 L HA -0.055 4.334 4.340 0.081 0.000 0.223 143 L C 2.443 179.372 176.870 0.099 0.000 1.132 143 L CA 0.293 55.180 54.840 0.078 0.000 0.850 143 L CB -0.577 41.519 42.059 0.061 0.000 0.966 143 L HN 0.302 nan 8.230 nan 0.000 0.454 144 H N 1.374 120.471 119.070 0.045 0.000 2.289 144 H HA -0.226 4.379 4.556 0.082 0.000 0.296 144 H C 1.353 176.710 175.328 0.049 0.000 1.091 144 H CA 2.371 58.450 56.048 0.052 0.000 1.274 144 H CB 0.267 30.059 29.762 0.051 0.000 1.364 144 H HN 0.316 nan 8.280 nan 0.000 0.490 145 D N 0.065 120.586 120.400 0.202 0.000 2.123 145 D HA -0.143 4.546 4.640 0.081 0.000 0.200 145 D C 2.398 178.721 176.300 0.039 0.000 0.976 145 D CA 1.423 55.516 54.000 0.155 0.000 0.831 145 D CB -0.293 40.601 40.800 0.157 0.000 0.974 145 D HN 0.766 nan 8.370 nan 0.000 0.469 146 E N 0.833 121.055 120.200 0.037 0.000 2.106 146 E HA -0.131 4.268 4.350 0.081 0.000 0.192 146 E C 2.174 178.771 176.600 -0.005 0.000 0.984 146 E CA 0.649 57.061 56.400 0.020 0.000 0.806 146 E CB -0.539 29.180 29.700 0.032 0.000 0.750 146 E HN 0.259 nan 8.360 nan 0.000 0.458 147 L N 0.706 121.913 121.223 -0.026 0.000 2.141 147 L HA -0.146 4.243 4.340 0.081 0.000 0.209 147 L C 2.999 179.822 176.870 -0.079 0.000 1.094 147 L CA 1.353 56.166 54.840 -0.045 0.000 0.763 147 L CB -0.466 41.569 42.059 -0.040 0.000 0.908 147 L HN 0.267 nan 8.230 nan 0.000 0.437 148 Q N 0.446 120.161 119.800 -0.141 0.000 2.020 148 Q HA -0.289 4.100 4.340 0.081 0.000 0.202 148 Q C 2.145 178.124 176.000 -0.034 0.000 0.982 148 Q CA 2.057 57.790 55.803 -0.116 0.000 0.838 148 Q CB 0.008 28.648 28.738 -0.164 0.000 0.899 148 Q HN 0.454 nan 8.270 nan 0.000 0.423 149 E N -0.076 120.114 120.200 -0.018 0.000 2.058 149 E HA -0.237 4.162 4.350 0.081 0.000 0.194 149 E C 2.101 178.691 176.600 -0.016 0.000 0.997 149 E CA 1.169 57.568 56.400 -0.001 0.000 0.801 149 E CB 0.066 29.770 29.700 0.008 0.000 0.746 149 E HN 0.279 nan 8.360 nan 0.000 0.450 150 R N -0.064 120.424 120.500 -0.020 0.000 2.091 150 R HA -0.135 4.254 4.340 0.081 0.000 0.238 150 R C 2.451 178.721 176.300 -0.051 0.000 1.136 150 R CA 1.140 57.224 56.100 -0.028 0.000 0.959 150 R CB -0.380 29.912 30.300 -0.013 0.000 0.856 150 R HN 0.189 nan 8.270 nan 0.000 0.437 151 A N 1.115 123.907 122.820 -0.046 0.000 1.908 151 A HA -0.199 4.170 4.320 0.081 0.000 0.218 151 A C 2.094 179.637 177.584 -0.068 0.000 1.181 151 A CA 1.210 53.215 52.037 -0.053 0.000 0.627 151 A CB -0.308 18.677 19.000 -0.024 0.000 0.818 151 A HN 0.232 nan 8.150 nan 0.000 0.445 152 Q N -0.389 119.387 119.800 -0.041 0.000 2.084 152 Q HA -0.184 4.204 4.340 0.081 0.000 0.202 152 Q C 2.116 177.975 176.000 -0.235 0.000 0.978 152 Q CA 1.832 57.602 55.803 -0.056 0.000 0.844 152 Q CB -0.375 28.400 28.738 0.062 0.000 0.898 152 Q HN 0.798 nan 8.270 nan 0.000 0.426 153 K N 0.709 121.020 120.400 -0.149 0.000 2.026 153 K HA -0.119 4.249 4.320 0.081 0.000 0.208 153 K C 2.193 178.676 176.600 -0.196 0.000 1.048 153 K CA 0.961 57.154 56.287 -0.158 0.000 0.929 153 K CB -0.167 32.281 32.500 -0.087 0.000 0.713 153 K HN 0.076 nan 8.250 nan 0.000 0.439 154 I N 0.952 121.420 120.570 -0.169 0.000 2.151 154 I HA -0.331 3.887 4.170 0.081 0.000 0.243 154 I C 2.480 178.440 176.117 -0.261 0.000 1.080 154 I CA 1.488 62.676 61.300 -0.187 0.000 1.339 154 I CB -0.392 37.508 38.000 -0.165 0.000 1.039 154 I HN 0.308 nan 8.210 nan 0.000 0.409 155 A N 0.498 123.145 122.820 -0.289 0.000 1.902 155 A HA -0.152 4.216 4.320 0.081 0.000 0.217 155 A C 2.525 179.853 177.584 -0.428 0.000 1.181 155 A CA 1.840 53.685 52.037 -0.320 0.000 0.623 155 A CB -0.880 18.016 19.000 -0.173 0.000 0.818 155 A HN 0.451 nan 8.150 nan 0.000 0.443 156 A N -0.210 122.226 122.820 -0.639 0.000 1.933 156 A HA -0.171 4.198 4.320 0.081 0.000 0.218 156 A C 1.912 179.358 177.584 -0.230 0.000 1.175 156 A CA 1.683 53.444 52.037 -0.461 0.000 0.628 156 A CB -0.507 18.243 19.000 -0.417 0.000 0.814 156 A HN 0.645 nan 8.150 nan 0.000 0.444 157 E N -0.279 119.787 120.200 -0.223 0.000 2.072 157 E HA -0.067 4.331 4.350 0.081 0.000 0.191 157 E C 2.329 178.818 176.600 -0.184 0.000 0.985 157 E CA 0.873 57.177 56.400 -0.159 0.000 0.801 157 E CB -0.271 29.348 29.700 -0.135 0.000 0.750 157 E HN 0.621 nan 8.360 nan 0.000 0.452 158 A N 1.590 124.231 122.820 -0.298 0.000 1.877 158 A HA -0.113 4.256 4.320 0.081 0.000 0.216 158 A C 2.424 179.703 177.584 -0.508 0.000 1.186 158 A CA 1.673 53.419 52.037 -0.485 0.000 0.620 158 A CB -0.753 17.779 19.000 -0.779 0.000 0.822 158 A HN 0.291 nan 8.150 nan 0.000 0.443 159 A N -0.057 122.537 122.820 -0.376 0.000 1.908 159 A HA 0.088 4.457 4.320 0.081 0.000 0.218 159 A C 2.487 180.065 177.584 -0.010 0.000 1.181 159 A CA 2.296 54.255 52.037 -0.130 0.000 0.627 159 A CB -1.062 17.932 19.000 -0.010 0.000 0.818 159 A HN 1.158 nan 8.150 nan 0.000 0.445 160 A N -0.452 122.345 122.820 -0.039 0.000 2.019 160 A HA 0.201 4.570 4.320 0.081 0.000 0.219 160 A C 2.349 179.945 177.584 0.019 0.000 1.164 160 A CA 1.827 53.862 52.037 -0.003 0.000 0.644 160 A CB -0.757 18.230 19.000 -0.022 0.000 0.805 160 A HN 1.082 nan 8.150 nan 0.000 0.449 161 A N -1.993 120.840 122.820 0.021 0.000 2.066 161 A HA 0.346 4.715 4.320 0.081 0.000 0.218 161 A C 2.247 179.906 177.584 0.126 0.000 1.157 161 A CA 1.470 53.547 52.037 0.066 0.000 0.670 161 A CB -0.850 18.194 19.000 0.074 0.000 0.804 161 A HN 1.799 nan 8.150 nan 0.000 0.453 162 G N -0.981 107.933 108.800 0.190 0.000 2.708 162 G HA2 -0.282 3.727 3.960 0.081 0.000 0.229 162 G HA3 -0.282 3.727 3.960 0.081 0.000 0.229 162 G C 0.645 175.669 174.900 0.207 0.000 1.236 162 G CA 1.107 46.320 45.100 0.189 0.000 0.749 162 G HN 2.065 nan 8.290 nan 0.000 0.515 163 S N -1.395 114.391 115.700 0.142 0.000 2.656 163 S HA 0.977 5.496 4.470 0.081 0.000 0.273 163 S C 0.032 174.649 174.600 0.028 0.000 1.168 163 S CA 0.609 58.747 58.200 -0.105 0.000 0.817 163 S CB 1.848 64.965 63.200 -0.137 0.000 1.146 163 S HN 2.565 nan 8.310 nan 0.000 0.475 164 G N 0.239 108.981 108.800 -0.098 0.000 2.350 164 G HA2 0.291 4.300 3.960 0.081 0.000 0.282 164 G HA3 0.291 4.300 3.960 0.081 0.000 0.282 164 G C -2.130 172.785 174.900 0.025 0.000 1.314 164 G CA -0.337 44.779 45.100 0.025 0.000 0.915 164 G HN 0.902 nan 8.290 nan 0.000 0.499 165 D N -0.139 120.326 120.400 0.107 0.000 2.352 165 D HA 0.389 5.078 4.640 0.081 0.000 0.245 165 D C 1.154 177.598 176.300 0.240 0.000 1.224 165 D CA -0.601 53.503 54.000 0.174 0.000 0.879 165 D CB 0.454 41.381 40.800 0.211 0.000 1.057 165 D HN 0.282 nan 8.370 nan 0.000 0.491 166 F N 3.855 123.882 119.950 0.127 0.000 2.161 166 F HA -0.234 4.344 4.527 0.084 0.000 0.300 166 F C 1.783 177.693 175.800 0.182 0.000 1.089 166 F CA 1.249 59.363 58.000 0.190 0.000 1.282 166 F CB 0.162 39.267 39.000 0.174 0.000 1.010 166 F HN 0.310 nan 8.300 nan 0.000 0.485 167 V N 0.533 120.664 119.914 0.362 0.000 2.261 167 V HA -0.321 3.848 4.120 0.081 0.000 0.246 167 V C 2.390 178.515 176.094 0.052 0.000 1.047 167 V CA 2.322 64.748 62.300 0.211 0.000 1.015 167 V CB -0.851 31.081 31.823 0.182 0.000 0.642 167 V HN 0.488 nan 8.190 nan 0.000 0.446 168 E N 0.012 120.263 120.200 0.085 0.000 2.047 168 E HA -0.258 4.141 4.350 0.081 0.000 0.191 168 E C 2.177 178.759 176.600 -0.029 0.000 0.987 168 E CA 1.488 57.915 56.400 0.045 0.000 0.799 168 E CB -0.110 29.653 29.700 0.105 0.000 0.752 168 E HN 0.705 nan 8.360 nan 0.000 0.449 169 Q N -0.403 119.368 119.800 -0.048 0.000 2.269 169 Q HA -0.005 4.384 4.340 0.081 0.000 0.201 169 Q C 1.882 177.719 176.000 -0.272 0.000 0.946 169 Q CA 1.069 56.801 55.803 -0.117 0.000 0.877 169 Q CB 0.906 29.616 28.738 -0.045 0.000 0.963 169 Q HN 0.217 nan 8.270 nan 0.000 0.472 170 V N -1.647 118.003 119.914 -0.440 0.000 3.250 170 V HA 0.034 4.203 4.120 0.081 0.000 0.240 170 V C 1.608 177.419 176.094 -0.473 0.000 1.275 170 V CA 0.668 62.593 62.300 -0.625 0.000 1.206 170 V CB 0.862 31.945 31.823 -1.234 0.000 0.976 170 V HN 0.067 nan 8.190 nan 0.000 0.467 171 S N -0.587 114.890 115.700 -0.372 0.000 2.439 171 S HA -0.100 4.419 4.470 0.081 0.000 0.224 171 S C 1.893 176.424 174.600 -0.114 0.000 1.029 171 S CA 1.228 59.336 58.200 -0.154 0.000 0.946 171 S CB -0.159 63.059 63.200 0.029 0.000 0.797 171 S HN 0.577 nan 8.310 nan 0.000 0.504 172 C N 1.515 120.744 119.300 -0.119 0.000 2.466 172 C HA 0.056 4.565 4.460 0.081 0.000 0.278 172 C C 2.729 177.617 174.990 -0.169 0.000 1.288 172 C CA 0.508 59.456 59.018 -0.116 0.000 1.722 172 C CB -0.823 26.866 27.740 -0.085 0.000 2.017 172 C HN 0.673 nan 8.230 nan 0.000 0.488 173 E N 0.261 120.363 120.200 -0.163 0.000 2.076 173 E HA -0.159 4.240 4.350 0.081 0.000 0.190 173 E C 2.039 178.519 176.600 -0.200 0.000 0.979 173 E CA 0.697 56.982 56.400 -0.191 0.000 0.807 173 E CB -0.116 29.526 29.700 -0.097 0.000 0.761 173 E HN 0.425 nan 8.360 nan 0.000 0.454 174 L N 1.118 122.258 121.223 -0.139 0.000 2.046 174 L HA -0.066 4.323 4.340 0.081 0.000 0.208 174 L C -1.096 175.718 176.870 -0.094 0.000 1.077 174 L CA 1.718 56.500 54.840 -0.096 0.000 0.747 174 L CB -0.885 41.132 42.059 -0.070 0.000 0.896 174 L HN 0.113 nan 8.230 nan 0.000 0.432 175 P HA -0.177 nan 4.420 nan 0.000 0.215 175 P C 2.064 179.278 177.300 -0.144 0.000 1.153 175 P CA 1.541 64.593 63.100 -0.080 0.000 0.853 175 P CB -0.014 31.645 31.700 -0.068 0.000 0.788 176 L N -1.007 120.023 121.223 -0.321 0.000 2.093 176 L HA -0.188 4.201 4.340 0.081 0.000 0.208 176 L C 2.597 179.265 176.870 -0.338 0.000 1.085 176 L CA 1.329 55.823 54.840 -0.576 0.000 0.755 176 L CB -0.954 40.260 42.059 -1.409 0.000 0.904 176 L HN -0.013 nan 8.230 nan 0.000 0.435 177 Q N -0.229 119.458 119.800 -0.188 0.000 2.224 177 Q HA -0.123 4.266 4.340 0.081 0.000 0.203 177 Q C 2.413 178.455 176.000 0.070 0.000 0.970 177 Q CA 1.487 57.342 55.803 0.088 0.000 0.865 177 Q CB -0.267 28.517 28.738 0.076 0.000 0.922 177 Q HN 0.548 nan 8.270 nan 0.000 0.445 178 A N 0.936 123.768 122.820 0.021 0.000 1.902 178 A HA -0.143 4.226 4.320 0.081 0.000 0.217 178 A C 2.164 179.786 177.584 0.062 0.000 1.181 178 A CA 1.008 53.071 52.037 0.044 0.000 0.623 178 A CB -0.602 18.424 19.000 0.044 0.000 0.818 178 A HN 0.279 nan 8.150 nan 0.000 0.443 179 I N -0.215 120.388 120.570 0.056 0.000 2.179 179 I HA -0.284 3.934 4.170 0.081 0.000 0.242 179 I C 2.983 179.167 176.117 0.112 0.000 1.088 179 I CA 1.142 62.485 61.300 0.072 0.000 1.357 179 I CB -0.308 37.722 38.000 0.050 0.000 1.051 179 I HN 0.351 nan 8.210 nan 0.000 0.409 180 A N 0.722 123.645 122.820 0.173 0.000 1.902 180 A HA -0.135 4.234 4.320 0.081 0.000 0.217 180 A C 2.418 180.084 177.584 0.137 0.000 1.181 180 A CA 1.951 54.106 52.037 0.198 0.000 0.623 180 A CB -1.434 17.743 19.000 0.294 0.000 0.818 180 A HN 0.479 nan 8.150 nan 0.000 0.443 181 G N -0.382 108.486 108.800 0.112 0.000 2.402 181 G HA2 -0.098 3.911 3.960 0.081 0.000 0.216 181 G HA3 -0.098 3.911 3.960 0.081 0.000 0.216 181 G C 1.464 176.406 174.900 0.069 0.000 1.162 181 G CA 1.084 46.233 45.100 0.082 0.000 0.777 181 G HN 0.439 nan 8.290 nan 0.000 0.539 182 L N 0.457 121.716 121.223 0.059 0.000 2.042 182 L HA 0.059 4.448 4.340 0.081 0.000 0.210 182 L C 2.489 179.408 176.870 0.080 0.000 1.076 182 L CA 1.494 56.351 54.840 0.029 0.000 0.749 182 L CB -0.327 41.719 42.059 -0.021 0.000 0.893 182 L HN 0.202 nan 8.230 nan 0.000 0.432 183 L N -0.749 120.552 121.223 0.130 0.000 2.558 183 L HA 0.214 4.603 4.340 0.081 0.000 0.225 183 L C 1.350 178.327 176.870 0.179 0.000 1.128 183 L CA 0.450 55.414 54.840 0.207 0.000 0.868 183 L CB -0.766 41.438 42.059 0.241 0.000 1.006 183 L HN 0.519 nan 8.230 nan 0.000 0.454 184 G N 1.082 109.958 108.800 0.126 0.000 2.273 184 G HA2 -0.252 3.757 3.960 0.081 0.000 0.280 184 G HA3 -0.252 3.757 3.960 0.081 0.000 0.280 184 G C 0.185 175.156 174.900 0.118 0.000 1.047 184 G CA 0.086 45.246 45.100 0.101 0.000 0.869 184 G HN 0.122 nan 8.290 nan 0.000 0.502 185 V N 1.250 121.249 119.914 0.141 0.000 2.485 185 V HA 0.204 4.373 4.120 0.081 0.000 0.287 185 V C -0.997 175.148 176.094 0.085 0.000 1.022 185 V CA -0.849 61.544 62.300 0.155 0.000 1.067 185 V CB 0.839 32.748 31.823 0.143 0.000 0.967 185 V HN 0.255 nan 8.190 nan 0.000 0.479 186 P HA 0.141 nan 4.420 nan 0.000 0.264 186 P C 0.912 178.201 177.300 -0.018 0.000 1.183 186 P CA 0.686 63.810 63.100 0.040 0.000 0.763 186 P CB 0.526 32.261 31.700 0.058 0.000 0.807 187 Q N 2.973 122.754 119.800 -0.032 0.000 2.133 187 Q HA -0.291 4.097 4.340 0.081 0.000 0.208 187 Q C 1.622 177.553 176.000 -0.115 0.000 0.991 187 Q CA 2.474 58.233 55.803 -0.072 0.000 0.867 187 Q CB -1.636 27.075 28.738 -0.046 0.000 0.911 187 Q HN 0.680 nan 8.270 nan 0.000 0.417 188 E N 0.958 121.110 120.200 -0.080 0.000 2.409 188 E HA -0.036 4.363 4.350 0.081 0.000 0.198 188 E C 0.938 177.457 176.600 -0.134 0.000 1.024 188 E CA 1.098 57.443 56.400 -0.091 0.000 0.861 188 E CB 0.212 29.883 29.700 -0.048 0.000 0.788 188 E HN 0.717 nan 8.360 nan 0.000 0.521 189 D N -0.220 120.092 120.400 -0.146 0.000 2.379 189 D HA 0.099 4.788 4.640 0.081 0.000 0.208 189 D C 1.399 177.447 176.300 -0.419 0.000 1.065 189 D CA 0.083 53.946 54.000 -0.228 0.000 0.848 189 D CB 0.125 40.875 40.800 -0.084 0.000 0.949 189 D HN 0.096 nan 8.370 nan 0.000 0.509 190 R N 0.515 120.740 120.500 -0.458 0.000 2.092 190 R HA 0.008 4.397 4.340 0.081 0.000 0.231 190 R C 2.237 177.891 176.300 -1.077 0.000 1.119 190 R CA 1.170 56.760 56.100 -0.850 0.000 0.970 190 R CB -0.309 29.464 30.300 -0.878 0.000 0.864 190 R HN 0.099 nan 8.270 nan 0.000 0.440 191 G N 2.602 111.009 108.800 -0.655 0.000 2.446 191 G HA2 -0.336 3.673 3.960 0.081 0.000 0.217 191 G HA3 -0.336 3.673 3.960 0.081 0.000 0.217 191 G C 1.330 175.970 174.900 -0.433 0.000 1.168 191 G CA 1.240 46.069 45.100 -0.452 0.000 0.771 191 G HN 0.401 nan 8.290 nan 0.000 0.551 192 K N 0.026 120.083 120.400 -0.572 0.000 2.057 192 K HA 0.094 4.463 4.320 0.081 0.000 0.206 192 K C 2.406 178.334 176.600 -1.119 0.000 1.050 192 K CA 1.269 57.035 56.287 -0.867 0.000 0.935 192 K CB -0.490 31.416 32.500 -0.990 0.000 0.715 192 K HN 0.281 nan 8.250 nan 0.000 0.439 193 L N 0.810 121.542 121.223 -0.820 0.000 2.042 193 L HA -0.106 4.283 4.340 0.081 0.000 0.210 193 L C 2.079 178.972 176.870 0.039 0.000 1.076 193 L CA 1.590 56.216 54.840 -0.355 0.000 0.749 193 L CB -0.398 41.520 42.059 -0.235 0.000 0.893 193 L HN 0.087 nan 8.230 nan 0.000 0.432 194 F N -0.609 119.233 119.950 -0.178 0.000 2.146 194 F HA -0.134 4.458 4.527 0.110 0.000 0.298 194 F C 2.661 178.422 175.800 -0.064 0.000 1.096 194 F CA 1.365 59.312 58.000 -0.088 0.000 1.275 194 F CB -1.569 37.386 39.000 -0.075 0.000 1.008 194 F HN 0.348 nan 8.300 nan 0.000 0.480 195 H N -0.585 118.476 119.070 -0.015 0.000 2.289 195 H HA -0.232 4.372 4.556 0.079 0.000 0.296 195 H C 2.126 177.490 175.328 0.059 0.000 1.091 195 H CA 2.666 58.683 56.048 -0.051 0.000 1.274 195 H CB -0.420 29.227 29.762 -0.192 0.000 1.364 195 H HN 0.066 nan 8.280 nan 0.000 0.490 196 W N 0.574 121.857 121.300 -0.027 0.000 2.335 196 W HA -0.121 4.575 4.660 0.059 0.000 0.311 196 W C 2.869 179.338 176.519 -0.083 0.000 1.213 196 W CA 1.334 58.630 57.345 -0.082 0.000 1.274 196 W CB -1.358 28.099 29.460 -0.006 0.000 1.148 196 W HN 0.234 nan 8.180 nan 0.000 0.498 197 S N 0.645 116.475 115.700 0.216 0.000 2.383 197 S HA -0.186 4.333 4.470 0.081 0.000 0.229 197 S C 1.421 176.029 174.600 0.014 0.000 1.030 197 S CA 1.531 59.796 58.200 0.109 0.000 1.002 197 S CB -0.480 62.781 63.200 0.101 0.000 0.829 197 S HN 0.239 nan 8.310 nan 0.000 0.467 198 N N 1.132 119.814 118.700 -0.029 0.000 2.515 198 N HA 0.021 4.810 4.740 0.081 0.000 0.185 198 N C 0.875 176.292 175.510 -0.154 0.000 1.109 198 N CA 0.463 53.453 53.050 -0.101 0.000 0.903 198 N CB -0.013 38.420 38.487 -0.090 0.000 0.969 198 N HN 0.580 nan 8.380 nan 0.000 0.450 199 E N -0.737 119.386 120.200 -0.127 0.000 2.501 199 E HA 0.188 4.587 4.350 0.081 0.000 0.201 199 E C 1.014 177.577 176.600 -0.062 0.000 1.016 199 E CA -0.111 56.212 56.400 -0.129 0.000 0.920 199 E CB 0.377 29.993 29.700 -0.139 0.000 1.023 199 E HN 0.230 nan 8.360 nan 0.000 0.474 200 M N 0.373 119.958 119.600 -0.025 0.000 2.414 200 M HA 0.053 4.582 4.480 0.081 0.000 0.251 200 M C 0.779 177.112 176.300 0.055 0.000 1.116 200 M CA 0.569 55.883 55.300 0.023 0.000 1.056 200 M CB 1.089 33.717 32.600 0.046 0.000 1.388 200 M HN -0.186 nan 8.290 nan 0.000 0.487 201 T N 0.765 115.340 114.554 0.035 0.000 2.733 201 T HA 0.470 4.869 4.350 0.081 0.000 0.294 201 T C 0.343 175.094 174.700 0.086 0.000 0.956 201 T CA -0.515 61.646 62.100 0.102 0.000 0.987 201 T CB 0.566 69.477 68.868 0.071 0.000 0.920 201 T HN 0.433 nan 8.240 nan 0.000 0.470 202 G N 4.451 113.362 108.800 0.185 0.000 2.441 202 G HA2 0.430 4.439 3.960 0.081 0.000 0.243 202 G HA3 0.430 4.439 3.960 0.081 0.000 0.243 202 G C -0.154 174.840 174.900 0.158 0.000 1.281 202 G CA -0.564 44.645 45.100 0.182 0.000 0.854 202 G HN 0.979 nan 8.290 nan 0.000 0.560 203 N N -0.657 118.108 118.700 0.108 0.000 2.934 203 N HA 0.336 5.125 4.740 0.081 0.000 0.253 203 N C -0.525 175.049 175.510 0.106 0.000 1.466 203 N CA -0.941 52.157 53.050 0.080 0.000 0.858 203 N CB 1.526 40.028 38.487 0.025 0.000 1.459 203 N HN 0.326 nan 8.380 nan 0.000 0.532 204 E N -1.139 119.115 120.200 0.090 0.000 2.569 204 E HA 0.139 4.538 4.350 0.081 0.000 0.205 204 E C -1.048 175.599 176.600 0.078 0.000 1.006 204 E CA -0.314 56.138 56.400 0.087 0.000 0.985 204 E CB 0.227 29.974 29.700 0.079 0.000 1.060 204 E HN 0.424 nan 8.360 nan 0.000 0.460 205 D N 1.210 121.672 120.400 0.104 0.000 2.348 205 D HA 0.028 4.717 4.640 0.081 0.000 0.253 205 D C -1.571 174.747 176.300 0.031 0.000 1.161 205 D CA -2.077 51.968 54.000 0.074 0.000 0.876 205 D CB 1.446 42.322 40.800 0.126 0.000 1.160 205 D HN -0.078 nan 8.370 nan 0.000 0.459 206 P HA -0.140 nan 4.420 nan 0.000 0.219 206 P C 1.015 178.287 177.300 -0.047 0.000 1.146 206 P CA 0.850 63.947 63.100 -0.005 0.000 0.808 206 P CB 0.251 31.945 31.700 -0.010 0.000 0.779 207 E N -1.361 118.719 120.200 -0.199 0.000 2.265 207 E HA -0.180 4.219 4.350 0.081 0.000 0.196 207 E C 0.373 176.756 176.600 -0.363 0.000 0.996 207 E CA 0.903 57.075 56.400 -0.382 0.000 0.832 207 E CB -0.126 29.166 29.700 -0.680 0.000 0.756 207 E HN 0.303 nan 8.360 nan 0.000 0.491 208 Y N -1.745 118.620 120.300 0.108 0.000 2.682 208 Y HA 0.445 5.044 4.550 0.082 0.000 0.251 208 Y C 1.302 177.140 175.900 -0.103 0.000 1.172 208 Y CA -0.071 58.008 58.100 -0.035 0.000 1.186 208 Y CB 0.128 38.551 38.460 -0.062 0.000 1.216 208 Y HN 0.061 nan 8.280 nan 0.000 0.540 209 A N 0.281 123.190 122.820 0.148 0.000 2.070 209 A HA -0.197 4.172 4.320 0.081 0.000 0.220 209 A C 1.905 179.554 177.584 0.109 0.000 1.159 209 A CA 1.976 54.084 52.037 0.118 0.000 0.656 209 A CB -0.838 18.233 19.000 0.118 0.000 0.800 209 A HN 0.663 nan 8.150 nan 0.000 0.453 210 H N -1.443 117.685 119.070 0.095 0.000 2.548 210 H HA 0.291 4.895 4.556 0.080 0.000 0.265 210 H C 0.552 175.939 175.328 0.098 0.000 0.969 210 H CA -0.146 55.954 56.048 0.086 0.000 1.155 210 H CB -0.574 29.236 29.762 0.081 0.000 1.394 210 H HN 0.394 nan 8.280 nan 0.000 0.570 211 I N 2.178 122.529 120.570 -0.365 0.000 2.581 211 I HA -0.004 4.215 4.170 0.081 0.000 0.288 211 I C -0.084 176.003 176.117 -0.050 0.000 1.047 211 I CA -0.078 61.093 61.300 -0.214 0.000 1.374 211 I CB 0.983 38.842 38.000 -0.235 0.000 1.423 211 I HN 0.030 nan 8.210 nan 0.000 0.549 212 D N 7.447 127.843 120.400 -0.007 0.000 2.462 212 D HA 0.301 4.990 4.640 0.081 0.000 0.249 212 D C -1.872 174.436 176.300 0.013 0.000 1.117 212 D CA -2.202 51.808 54.000 0.017 0.000 0.900 212 D CB 1.482 42.304 40.800 0.037 0.000 1.039 212 D HN 0.086 nan 8.370 nan 0.000 0.516 213 P HA -0.135 nan 4.420 nan 0.000 0.216 213 P C 1.068 178.378 177.300 0.016 0.000 1.150 213 P CA 1.125 64.236 63.100 0.019 0.000 0.837 213 P CB 0.367 32.092 31.700 0.042 0.000 0.786 214 K N -0.433 119.977 120.400 0.017 0.000 2.063 214 K HA -0.111 4.258 4.320 0.081 0.000 0.208 214 K C 2.153 178.746 176.600 -0.011 0.000 1.048 214 K CA 1.626 57.920 56.287 0.011 0.000 0.928 214 K CB -0.671 31.838 32.500 0.014 0.000 0.713 214 K HN 0.064 nan 8.250 nan 0.000 0.442 215 A N 0.918 123.732 122.820 -0.009 0.000 1.898 215 A HA -0.127 4.242 4.320 0.081 0.000 0.216 215 A C 2.254 179.787 177.584 -0.085 0.000 1.181 215 A CA 1.704 53.726 52.037 -0.025 0.000 0.620 215 A CB -0.521 18.489 19.000 0.016 0.000 0.819 215 A HN 0.156 nan 8.150 nan 0.000 0.442 216 S N -0.543 115.123 115.700 -0.057 0.000 2.368 216 S HA -0.130 4.389 4.470 0.081 0.000 0.225 216 S C 2.343 176.806 174.600 -0.229 0.000 1.030 216 S CA 1.441 59.574 58.200 -0.111 0.000 0.999 216 S CB -0.298 62.923 63.200 0.035 0.000 0.844 216 S HN 0.639 nan 8.310 nan 0.000 0.459 217 S N 0.998 116.630 115.700 -0.112 0.000 2.368 217 S HA -0.021 4.497 4.470 0.081 0.000 0.224 217 S C 2.083 176.589 174.600 -0.157 0.000 1.029 217 S CA 1.090 59.235 58.200 -0.091 0.000 0.988 217 S CB -0.394 62.806 63.200 -0.001 0.000 0.838 217 S HN 0.544 nan 8.310 nan 0.000 0.462 218 A N 1.086 123.814 122.820 -0.152 0.000 1.933 218 A HA -0.090 4.278 4.320 0.081 0.000 0.218 218 A C 1.974 179.389 177.584 -0.282 0.000 1.175 218 A CA 1.534 53.472 52.037 -0.165 0.000 0.628 218 A CB -0.592 18.345 19.000 -0.104 0.000 0.814 218 A HN 0.662 nan 8.150 nan 0.000 0.444 219 E N -0.817 119.112 120.200 -0.453 0.000 2.047 219 E HA -0.177 4.222 4.350 0.081 0.000 0.191 219 E C 1.945 177.937 176.600 -1.014 0.000 0.987 219 E CA 1.198 57.133 56.400 -0.775 0.000 0.799 219 E CB -0.253 28.747 29.700 -1.167 0.000 0.752 219 E HN 0.483 nan 8.360 nan 0.000 0.449 220 L N 1.265 121.934 121.223 -0.924 0.000 2.056 220 L HA -0.131 4.258 4.340 0.081 0.000 0.207 220 L C 2.050 178.826 176.870 -0.156 0.000 1.078 220 L CA 1.407 55.988 54.840 -0.432 0.000 0.749 220 L CB -0.252 41.743 42.059 -0.107 0.000 0.901 220 L HN 0.108 nan 8.230 nan 0.000 0.433 221 I N -0.724 119.726 120.570 -0.199 0.000 2.226 221 I HA -0.229 3.990 4.170 0.081 0.000 0.245 221 I C 2.433 178.467 176.117 -0.138 0.000 1.100 221 I CA 1.256 62.443 61.300 -0.188 0.000 1.374 221 I CB -1.051 36.787 38.000 -0.269 0.000 1.057 221 I HN 0.419 nan 8.210 nan 0.000 0.413 222 G N 0.031 108.745 108.800 -0.144 0.000 2.421 222 G HA2 -0.336 3.673 3.960 0.081 0.000 0.216 222 G HA3 -0.336 3.673 3.960 0.081 0.000 0.216 222 G C 1.629 176.529 174.900 -0.001 0.000 1.171 222 G CA 0.779 45.830 45.100 -0.082 0.000 0.775 222 G HN 0.380 nan 8.290 nan 0.000 0.543 223 Y N 1.981 122.244 120.300 -0.063 0.000 2.145 223 Y HA -0.019 4.533 4.550 0.004 0.000 0.286 223 Y C 2.931 178.903 175.900 0.120 0.000 1.145 223 Y CA 1.711 59.860 58.100 0.083 0.000 1.148 223 Y CB -0.384 38.224 38.460 0.246 0.000 0.981 223 Y HN 0.248 nan 8.280 nan 0.000 0.507 224 A N 0.357 123.282 122.820 0.175 0.000 1.902 224 A HA -0.203 4.166 4.320 0.081 0.000 0.217 224 A C 2.308 180.039 177.584 0.244 0.000 1.181 224 A CA 2.020 54.191 52.037 0.223 0.000 0.623 224 A CB -0.801 18.250 19.000 0.085 0.000 0.818 224 A HN 0.608 nan 8.150 nan 0.000 0.443 225 M N -0.294 119.362 119.600 0.094 0.000 2.159 225 M HA -0.155 4.374 4.480 0.081 0.000 0.263 225 M C 2.659 178.952 176.300 -0.012 0.000 1.063 225 M CA 2.019 57.354 55.300 0.057 0.000 1.110 225 M CB -0.421 32.161 32.600 -0.031 0.000 1.374 225 M HN 0.509 nan 8.290 nan 0.000 0.411 226 K N 0.431 120.792 120.400 -0.065 0.000 2.057 226 K HA -0.135 4.234 4.320 0.081 0.000 0.207 226 K C 1.718 178.231 176.600 -0.145 0.000 1.049 226 K CA 1.916 58.139 56.287 -0.105 0.000 0.931 226 K CB -1.169 31.259 32.500 -0.120 0.000 0.714 226 K HN 0.494 nan 8.250 nan 0.000 0.440 227 M N 0.103 119.582 119.600 -0.201 0.000 2.108 227 M HA -0.155 4.373 4.480 0.081 0.000 0.261 227 M C 2.549 178.730 176.300 -0.199 0.000 1.066 227 M CA 2.072 57.259 55.300 -0.188 0.000 1.107 227 M CB -0.236 32.292 32.600 -0.120 0.000 1.356 227 M HN 0.449 nan 8.290 nan 0.000 0.406 228 A N 0.897 123.587 122.820 -0.216 0.000 1.902 228 A HA -0.229 4.140 4.320 0.081 0.000 0.217 228 A C 1.810 179.285 177.584 -0.181 0.000 1.181 228 A CA 1.929 53.769 52.037 -0.328 0.000 0.623 228 A CB -0.950 17.895 19.000 -0.258 0.000 0.818 228 A HN 0.807 nan 8.150 nan 0.000 0.443 229 E N 0.050 120.182 120.200 -0.114 0.000 2.106 229 E HA -0.216 4.183 4.350 0.081 0.000 0.192 229 E C 1.650 178.200 176.600 -0.084 0.000 0.984 229 E CA 1.293 57.643 56.400 -0.084 0.000 0.806 229 E CB -0.415 29.250 29.700 -0.059 0.000 0.750 229 E HN 0.735 nan 8.360 nan 0.000 0.458 230 E N 0.968 121.111 120.200 -0.094 0.000 2.047 230 E HA -0.150 4.249 4.350 0.081 0.000 0.191 230 E C 2.015 178.564 176.600 -0.085 0.000 0.987 230 E CA 1.073 57.424 56.400 -0.081 0.000 0.799 230 E CB 0.029 29.680 29.700 -0.082 0.000 0.752 230 E HN 0.019 nan 8.360 nan 0.000 0.449 231 K N 0.765 121.095 120.400 -0.117 0.000 2.147 231 K HA -0.090 4.279 4.320 0.081 0.000 0.205 231 K C 1.786 178.326 176.600 -0.100 0.000 1.049 231 K CA 1.083 57.300 56.287 -0.117 0.000 0.936 231 K CB -0.292 32.103 32.500 -0.175 0.000 0.722 231 K HN 0.135 nan 8.250 nan 0.000 0.446 232 A N 0.797 123.556 122.820 -0.101 0.000 1.877 232 A HA -0.205 4.164 4.320 0.081 0.000 0.216 232 A C 2.323 179.873 177.584 -0.056 0.000 1.186 232 A CA 2.624 54.615 52.037 -0.076 0.000 0.620 232 A CB -0.959 17.999 19.000 -0.070 0.000 0.822 232 A HN 0.339 nan 8.150 nan 0.000 0.443 233 K N -1.266 119.103 120.400 -0.052 0.000 2.097 233 K HA 0.000 4.369 4.320 0.081 0.000 0.205 233 K C 1.064 177.642 176.600 -0.036 0.000 1.050 233 K CA 1.822 58.085 56.287 -0.040 0.000 0.938 233 K CB -1.707 30.771 32.500 -0.037 0.000 0.718 233 K HN 1.102 nan 8.250 nan 0.000 0.442 234 N N 2.375 121.050 118.700 -0.042 0.000 2.886 234 N HA 0.354 5.143 4.740 0.081 0.000 0.285 234 N C -2.826 172.661 175.510 -0.039 0.000 1.706 234 N CA -1.381 51.647 53.050 -0.035 0.000 0.904 234 N CB 0.328 38.796 38.487 -0.032 0.000 1.224 234 N HN 0.295 nan 8.380 nan 0.000 0.488 235 P HA 0.402 nan 4.420 nan 0.000 0.265 235 P C -0.304 176.979 177.300 -0.030 0.000 1.193 235 P CA 0.362 63.439 63.100 -0.039 0.000 0.765 235 P CB 1.394 33.073 31.700 -0.035 0.000 0.823 236 A N 2.102 124.904 122.820 -0.029 0.000 2.483 236 A HA 0.430 4.798 4.320 0.081 0.000 0.286 236 A C -0.561 177.014 177.584 -0.016 0.000 1.207 236 A CA -0.534 51.491 52.037 -0.019 0.000 0.764 236 A CB 0.914 19.905 19.000 -0.015 0.000 1.341 236 A HN 0.444 nan 8.150 nan 0.000 0.428 237 D N 1.277 121.671 120.400 -0.009 0.000 2.483 237 D HA 0.403 5.092 4.640 0.081 0.000 0.220 237 D C -1.066 175.233 176.300 -0.002 0.000 1.173 237 D CA 0.270 54.267 54.000 -0.006 0.000 0.964 237 D CB -0.210 40.589 40.800 -0.002 0.000 1.046 237 D HN 0.520 nan 8.370 nan 0.000 0.517 238 D N 1.104 121.501 120.400 -0.004 0.000 2.643 238 D HA 0.138 4.826 4.640 0.081 0.000 0.283 238 D C 1.189 177.491 176.300 0.003 0.000 1.242 238 D CA -0.674 53.329 54.000 0.004 0.000 0.863 238 D CB 0.382 41.188 40.800 0.010 0.000 1.382 238 D HN -0.091 nan 8.370 nan 0.000 0.444 239 I N 0.218 120.799 120.570 0.018 0.000 2.252 239 I HA -0.149 4.069 4.170 0.081 0.000 0.245 239 I C 2.285 178.424 176.117 0.038 0.000 1.102 239 I CA 0.742 62.057 61.300 0.025 0.000 1.385 239 I CB -0.666 37.354 38.000 0.033 0.000 1.064 239 I HN 0.376 nan 8.210 nan 0.000 0.414 240 V N 0.822 120.764 119.914 0.048 0.000 2.295 240 V HA -0.286 3.883 4.120 0.081 0.000 0.246 240 V C 2.564 178.588 176.094 -0.117 0.000 1.049 240 V CA 2.312 64.598 62.300 -0.024 0.000 1.024 240 V CB -1.125 30.650 31.823 -0.081 0.000 0.648 240 V HN 0.420 nan 8.190 nan 0.000 0.447 241 T N -0.522 113.982 114.554 -0.083 0.000 2.720 241 T HA -0.270 4.129 4.350 0.081 0.000 0.268 241 T C 1.916 176.580 174.700 -0.060 0.000 1.037 241 T CA 1.685 63.737 62.100 -0.081 0.000 1.144 241 T CB -0.286 68.550 68.868 -0.054 0.000 0.864 241 T HN 0.563 nan 8.240 nan 0.000 0.444 242 Q N 0.315 120.093 119.800 -0.038 0.000 2.124 242 Q HA -0.004 4.385 4.340 0.081 0.000 0.202 242 Q C 2.393 178.374 176.000 -0.033 0.000 0.977 242 Q CA 1.063 56.849 55.803 -0.028 0.000 0.850 242 Q CB -0.384 28.344 28.738 -0.017 0.000 0.901 242 Q HN 0.490 nan 8.270 nan 0.000 0.429 243 L N 0.287 121.490 121.223 -0.034 0.000 2.109 243 L HA -0.114 4.275 4.340 0.081 0.000 0.207 243 L C 2.215 179.066 176.870 -0.032 0.000 1.086 243 L CA 0.814 55.636 54.840 -0.030 0.000 0.760 243 L CB -0.259 41.809 42.059 0.015 0.000 0.910 243 L HN 0.320 nan 8.230 nan 0.000 0.437 244 I N -4.082 116.444 120.570 -0.074 0.000 3.883 244 I HA 0.106 4.325 4.170 0.081 0.000 0.326 244 I C 0.592 176.676 176.117 -0.055 0.000 1.283 244 I CA -0.027 61.227 61.300 -0.077 0.000 1.161 244 I CB 0.024 37.930 38.000 -0.156 0.000 1.012 244 I HN 0.073 nan 8.210 nan 0.000 0.421 245 Q N 2.403 122.175 119.800 -0.047 0.000 2.256 245 Q HA 0.644 5.033 4.340 0.081 0.000 0.257 245 Q C -0.025 175.961 176.000 -0.023 0.000 0.936 245 Q CA -0.740 55.042 55.803 -0.034 0.000 0.903 245 Q CB 2.191 30.909 28.738 -0.034 0.000 1.263 245 Q HN 0.491 nan 8.270 nan 0.000 0.440 246 A N 2.981 125.791 122.820 -0.017 0.000 2.540 246 A HA 0.035 4.403 4.320 0.081 0.000 0.239 246 A C 0.112 177.689 177.584 -0.012 0.000 1.061 246 A CA -0.225 51.805 52.037 -0.012 0.000 0.758 246 A CB -0.016 18.978 19.000 -0.009 0.000 0.991 246 A HN 0.775 nan 8.150 nan 0.000 0.502 247 D N 1.619 122.014 120.400 -0.010 0.000 2.440 247 D HA 0.103 4.792 4.640 0.081 0.000 0.269 247 D C 1.221 177.516 176.300 -0.007 0.000 1.249 247 D CA -0.672 53.323 54.000 -0.009 0.000 1.055 247 D CB 0.099 40.895 40.800 -0.008 0.000 1.104 247 D HN 0.179 nan 8.370 nan 0.000 0.561 248 I N 0.144 120.711 120.570 -0.006 0.000 2.236 248 I HA -0.225 3.994 4.170 0.081 0.000 0.249 248 I C 1.357 177.471 176.117 -0.005 0.000 1.102 248 I CA 1.362 62.659 61.300 -0.005 0.000 1.365 248 I CB -1.190 36.807 38.000 -0.005 0.000 1.051 248 I HN 0.424 nan 8.210 nan 0.000 0.420 249 D N 0.250 120.647 120.400 -0.005 0.000 2.340 249 D HA 0.131 4.820 4.640 0.081 0.000 0.220 249 D C 1.690 177.987 176.300 -0.004 0.000 1.039 249 D CA 0.917 54.915 54.000 -0.004 0.000 0.866 249 D CB 0.355 41.153 40.800 -0.004 0.000 0.913 249 D HN 0.489 nan 8.370 nan 0.000 0.523 250 G N 1.266 110.063 108.800 -0.004 0.000 2.143 250 G HA2 -0.242 3.767 3.960 0.081 0.000 0.249 250 G HA3 -0.242 3.767 3.960 0.081 0.000 0.249 250 G C 0.177 175.076 174.900 -0.002 0.000 0.981 250 G CA -0.172 44.926 45.100 -0.004 0.000 0.665 250 G HN 0.186 nan 8.290 nan 0.000 0.528 251 E N 0.811 121.010 120.200 -0.002 0.000 2.313 251 E HA 0.556 4.955 4.350 0.081 0.000 0.276 251 E C 0.623 177.223 176.600 0.000 0.000 1.031 251 E CA 0.338 56.739 56.400 0.002 0.000 0.857 251 E CB 1.182 30.882 29.700 0.000 0.000 1.040 251 E HN 0.816 nan 8.360 nan 0.000 0.408 252 K N 0.612 121.017 120.400 0.008 0.000 2.625 252 K HA 0.381 4.750 4.320 0.081 0.000 0.284 252 K C -0.950 175.667 176.600 0.029 0.000 0.984 252 K CA -0.814 55.477 56.287 0.008 0.000 0.865 252 K CB 0.530 33.029 32.500 -0.001 0.000 1.468 252 K HN 0.188 nan 8.250 nan 0.000 0.407 253 L N 2.427 123.674 121.223 0.041 0.000 2.360 253 L HA 0.218 4.607 4.340 0.081 0.000 0.276 253 L C 0.137 177.058 176.870 0.085 0.000 1.121 253 L CA -0.485 54.410 54.840 0.091 0.000 0.845 253 L CB 1.262 43.414 42.059 0.154 0.000 1.143 253 L HN 0.708 nan 8.230 nan 0.000 0.452 254 S N 1.501 117.258 115.700 0.095 0.000 2.596 254 S HA -0.019 4.500 4.470 0.081 0.000 0.260 254 S C 0.682 175.343 174.600 0.103 0.000 1.336 254 S CA -0.712 57.534 58.200 0.078 0.000 0.993 254 S CB 0.799 64.046 63.200 0.077 0.000 0.923 254 S HN 0.596 nan 8.310 nan 0.000 0.567 255 D N 1.601 122.039 120.400 0.063 0.000 2.097 255 D HA -0.128 4.560 4.640 0.081 0.000 0.195 255 D C 1.782 178.126 176.300 0.074 0.000 0.989 255 D CA 1.383 55.427 54.000 0.073 0.000 0.827 255 D CB -0.462 40.348 40.800 0.016 0.000 0.966 255 D HN 0.687 nan 8.370 nan 0.000 0.456 256 D N 1.090 121.491 120.400 0.002 0.000 2.144 256 D HA -0.194 4.494 4.640 0.081 0.000 0.199 256 D C 1.551 177.806 176.300 -0.075 0.000 0.984 256 D CA 1.043 54.958 54.000 -0.142 0.000 0.834 256 D CB -0.687 40.040 40.800 -0.122 0.000 0.955 256 D HN 0.313 nan 8.370 nan 0.000 0.465 257 E N -0.607 119.692 120.200 0.165 0.000 2.110 257 E HA -0.122 4.277 4.350 0.081 0.000 0.193 257 E C 1.893 178.662 176.600 0.282 0.000 0.988 257 E CA 0.657 57.235 56.400 0.296 0.000 0.804 257 E CB -0.372 29.484 29.700 0.259 0.000 0.745 257 E HN 0.284 nan 8.360 nan 0.000 0.458 258 F N 1.462 121.486 119.950 0.124 0.000 2.102 258 F HA -0.111 4.459 4.527 0.071 0.000 0.298 258 F C 2.191 178.093 175.800 0.169 0.000 1.105 258 F CA 1.818 59.926 58.000 0.179 0.000 1.239 258 F CB -0.710 38.355 39.000 0.109 0.000 0.991 258 F HN -0.042 nan 8.300 nan 0.000 0.474 259 G N -0.108 108.661 108.800 -0.051 0.000 2.491 259 G HA2 -0.323 3.686 3.960 0.081 0.000 0.218 259 G HA3 -0.323 3.686 3.960 0.081 0.000 0.218 259 G C 1.571 176.329 174.900 -0.236 0.000 1.180 259 G CA 1.162 46.115 45.100 -0.244 0.000 0.774 259 G HN 0.377 nan 8.290 nan 0.000 0.562 260 F N -0.118 119.834 119.950 0.003 0.000 2.293 260 F HA 0.145 4.724 4.527 0.088 0.000 0.300 260 F C 2.132 177.970 175.800 0.065 0.000 1.086 260 F CA 0.012 58.032 58.000 0.034 0.000 1.375 260 F CB -0.723 38.327 39.000 0.083 0.000 1.045 260 F HN 0.179 nan 8.300 nan 0.000 0.516 261 F N 0.483 120.473 119.950 0.066 0.000 2.102 261 F HA -0.171 4.405 4.527 0.082 0.000 0.298 261 F C 2.152 177.914 175.800 -0.063 0.000 1.105 261 F CA 1.319 59.319 58.000 0.001 0.000 1.239 261 F CB -0.853 38.126 39.000 -0.035 0.000 0.991 261 F HN -0.201 nan 8.300 nan 0.000 0.474 262 V N -0.192 119.434 119.914 -0.480 0.000 2.358 262 V HA -0.267 3.902 4.120 0.081 0.000 0.246 262 V C 2.502 178.462 176.094 -0.222 0.000 1.047 262 V CA 1.592 63.597 62.300 -0.491 0.000 1.035 262 V CB -0.819 30.769 31.823 -0.392 0.000 0.658 262 V HN 0.284 nan 8.190 nan 0.000 0.452 263 V N -0.296 119.559 119.914 -0.097 0.000 2.332 263 V HA -0.377 3.792 4.120 0.081 0.000 0.248 263 V C 2.365 178.470 176.094 0.017 0.000 1.055 263 V CA 2.692 64.995 62.300 0.005 0.000 1.038 263 V CB -0.625 31.254 31.823 0.095 0.000 0.651 263 V HN 0.616 nan 8.190 nan 0.000 0.450 264 M N -0.404 119.203 119.600 0.012 0.000 2.080 264 M HA -0.166 4.363 4.480 0.081 0.000 0.260 264 M C 1.967 178.259 176.300 -0.013 0.000 1.068 264 M CA 2.064 57.382 55.300 0.030 0.000 1.109 264 M CB -0.405 32.241 32.600 0.076 0.000 1.342 264 M HN 0.208 nan 8.290 nan 0.000 0.405 265 L N -0.198 120.947 121.223 -0.130 0.000 2.083 265 L HA -0.144 4.245 4.340 0.081 0.000 0.209 265 L C 2.632 179.486 176.870 -0.027 0.000 1.083 265 L CA 1.106 55.885 54.840 -0.101 0.000 0.752 265 L CB -1.247 40.668 42.059 -0.240 0.000 0.899 265 L HN 0.491 nan 8.230 nan 0.000 0.433 266 A N 0.011 122.816 122.820 -0.024 0.000 2.019 266 A HA -0.144 4.224 4.320 0.081 0.000 0.219 266 A C 2.156 179.761 177.584 0.035 0.000 1.164 266 A CA 2.013 54.062 52.037 0.019 0.000 0.644 266 A CB -0.550 18.477 19.000 0.046 0.000 0.805 266 A HN 0.388 nan 8.150 nan 0.000 0.449 267 V N -4.767 115.180 119.914 0.055 0.000 3.523 267 V HA 0.511 4.680 4.120 0.081 0.000 0.255 267 V C 2.087 178.259 176.094 0.130 0.000 1.226 267 V CA 1.031 63.389 62.300 0.097 0.000 1.092 267 V CB -0.306 31.593 31.823 0.127 0.000 0.817 267 V HN 0.387 nan 8.190 nan 0.000 0.458 268 A N 1.163 124.046 122.820 0.106 0.000 1.984 268 A HA 0.435 4.804 4.320 0.081 0.000 0.214 268 A C 2.075 179.724 177.584 0.108 0.000 1.173 268 A CA 1.213 53.327 52.037 0.128 0.000 0.673 268 A CB -0.659 18.401 19.000 0.101 0.000 0.830 268 A HN 0.778 nan 8.150 nan 0.000 0.453 269 G N -1.029 107.818 108.800 0.078 0.000 3.453 269 G HA2 0.182 4.191 3.960 0.081 0.000 0.263 269 G HA3 0.182 4.191 3.960 0.081 0.000 0.263 269 G C 0.794 175.717 174.900 0.038 0.000 1.060 269 G CA 0.639 45.785 45.100 0.077 0.000 0.793 269 G HN 0.421 nan 8.290 nan 0.000 0.532 270 N N 0.784 119.494 118.700 0.017 0.000 2.648 270 N HA 0.014 4.803 4.740 0.081 0.000 0.234 270 N C 1.726 177.214 175.510 -0.037 0.000 1.034 270 N CA 0.554 53.585 53.050 -0.032 0.000 1.205 270 N CB 0.031 38.492 38.487 -0.044 0.000 1.573 270 N HN 0.130 nan 8.380 nan 0.000 0.615 271 E N -0.233 119.942 120.200 -0.043 0.000 2.268 271 E HA -0.109 4.290 4.350 0.081 0.000 0.195 271 E C 1.551 178.117 176.600 -0.057 0.000 0.995 271 E CA 1.465 57.823 56.400 -0.071 0.000 0.836 271 E CB -0.089 29.545 29.700 -0.111 0.000 0.763 271 E HN 0.669 nan 8.360 nan 0.000 0.491 272 T N -0.940 113.601 114.554 -0.020 0.000 2.614 272 T HA -0.154 4.245 4.350 0.081 0.000 0.263 272 T C 2.152 176.856 174.700 0.007 0.000 1.055 272 T CA 1.712 63.805 62.100 -0.012 0.000 1.162 272 T CB -0.856 68.036 68.868 0.039 0.000 0.863 272 T HN -0.032 nan 8.240 nan 0.000 0.414 273 T N 1.650 116.229 114.554 0.042 0.000 2.746 273 T HA -0.067 4.332 4.350 0.081 0.000 0.267 273 T C 2.036 176.763 174.700 0.047 0.000 1.039 273 T CA 1.349 63.489 62.100 0.067 0.000 1.142 273 T CB -0.374 68.543 68.868 0.082 0.000 0.866 273 T HN 0.422 nan 8.240 nan 0.000 0.444 274 R N 1.365 121.870 120.500 0.009 0.000 2.096 274 R HA -0.154 4.235 4.340 0.081 0.000 0.240 274 R C 2.049 178.370 176.300 0.034 0.000 1.139 274 R CA 1.760 57.862 56.100 0.003 0.000 0.952 274 R CB -0.327 29.951 30.300 -0.036 0.000 0.854 274 R HN 0.310 nan 8.270 nan 0.000 0.436 275 N N 0.157 118.859 118.700 0.002 0.000 2.270 275 N HA -0.070 4.719 4.740 0.081 0.000 0.181 275 N C 1.738 177.259 175.510 0.018 0.000 1.016 275 N CA 1.280 54.325 53.050 -0.008 0.000 0.870 275 N CB -0.099 38.349 38.487 -0.066 0.000 0.979 275 N HN 0.198 nan 8.380 nan 0.000 0.431 276 S N 1.301 117.021 115.700 0.034 0.000 2.368 276 S HA -0.016 4.503 4.470 0.081 0.000 0.225 276 S C 2.101 176.816 174.600 0.191 0.000 1.030 276 S CA 0.690 58.932 58.200 0.070 0.000 0.999 276 S CB -0.101 63.140 63.200 0.070 0.000 0.844 276 S HN 0.273 nan 8.310 nan 0.000 0.459 277 I N 1.282 121.991 120.570 0.231 0.000 2.202 277 I HA -0.174 4.045 4.170 0.081 0.000 0.242 277 I C 2.546 178.909 176.117 0.411 0.000 1.091 277 I CA 1.205 62.712 61.300 0.345 0.000 1.368 277 I CB -0.847 37.238 38.000 0.142 0.000 1.058 277 I HN 0.259 nan 8.210 nan 0.000 0.410 278 T N 0.075 114.813 114.554 0.306 0.000 2.708 278 T HA -0.220 4.179 4.350 0.081 0.000 0.266 278 T C 1.859 176.555 174.700 -0.007 0.000 1.037 278 T CA 1.356 63.617 62.100 0.268 0.000 1.146 278 T CB -0.270 68.714 68.868 0.194 0.000 0.865 278 T HN 0.403 nan 8.240 nan 0.000 0.435 279 Q N 0.154 119.941 119.800 -0.021 0.000 2.245 279 Q HA 0.074 4.463 4.340 0.081 0.000 0.201 279 Q C 2.714 178.652 176.000 -0.103 0.000 0.955 279 Q CA 0.866 56.600 55.803 -0.114 0.000 0.870 279 Q CB -0.269 28.423 28.738 -0.076 0.000 0.945 279 Q HN 0.594 nan 8.270 nan 0.000 0.461 280 G N 1.098 109.907 108.800 0.015 0.000 2.421 280 G HA2 -0.285 3.724 3.960 0.081 0.000 0.216 280 G HA3 -0.285 3.724 3.960 0.081 0.000 0.216 280 G C 1.375 176.203 174.900 -0.121 0.000 1.171 280 G CA 0.831 45.859 45.100 -0.120 0.000 0.775 280 G HN 0.203 nan 8.290 nan 0.000 0.543 281 M N 0.200 119.945 119.600 0.241 0.000 2.175 281 M HA 0.218 4.747 4.480 0.081 0.000 0.264 281 M C 2.486 178.759 176.300 -0.045 0.000 1.063 281 M CA 1.164 56.573 55.300 0.181 0.000 1.119 281 M CB -0.349 32.228 32.600 -0.038 0.000 1.377 281 M HN 0.217 nan 8.290 nan 0.000 0.415 282 M N -0.843 118.567 119.600 -0.317 0.000 2.108 282 M HA -0.169 4.360 4.480 0.081 0.000 0.261 282 M C 2.168 178.304 176.300 -0.274 0.000 1.066 282 M CA 1.831 56.852 55.300 -0.466 0.000 1.107 282 M CB -0.672 31.517 32.600 -0.685 0.000 1.356 282 M HN 0.422 nan 8.290 nan 0.000 0.406 283 A N -0.009 122.564 122.820 -0.411 0.000 1.902 283 A HA -0.147 4.221 4.320 0.081 0.000 0.217 283 A C 1.849 179.139 177.584 -0.491 0.000 1.181 283 A CA 1.488 53.090 52.037 -0.725 0.000 0.623 283 A CB -0.930 16.956 19.000 -1.857 0.000 0.818 283 A HN 0.389 nan 8.150 nan 0.000 0.443 284 F N 0.265 120.027 119.950 -0.313 0.000 2.134 284 F HA -0.102 4.474 4.527 0.081 0.000 0.299 284 F C 2.804 178.549 175.800 -0.092 0.000 1.097 284 F CA 0.678 58.618 58.000 -0.099 0.000 1.264 284 F CB -0.849 37.990 39.000 -0.268 0.000 1.001 284 F HN 0.260 nan 8.300 nan 0.000 0.479 285 A N -0.587 122.255 122.820 0.037 0.000 1.972 285 A HA -0.222 4.146 4.320 0.081 0.000 0.219 285 A C 2.061 179.654 177.584 0.014 0.000 1.169 285 A CA 1.951 54.005 52.037 0.030 0.000 0.635 285 A CB -0.650 18.421 19.000 0.118 0.000 0.810 285 A HN 0.331 nan 8.150 nan 0.000 0.446 286 E N -0.463 119.703 120.200 -0.056 0.000 2.371 286 E HA -0.034 4.365 4.350 0.081 0.000 0.194 286 E C -0.248 176.118 176.600 -0.389 0.000 1.012 286 E CA 0.622 56.892 56.400 -0.217 0.000 0.860 286 E CB -0.152 29.381 29.700 -0.278 0.000 0.811 286 E HN 0.731 nan 8.360 nan 0.000 0.502 287 H N -0.327 118.766 119.070 0.038 0.000 2.348 287 H HA 0.216 4.821 4.556 0.081 0.000 0.232 287 H C -1.923 173.551 175.328 0.244 0.000 1.419 287 H CA -1.766 54.356 56.048 0.123 0.000 1.416 287 H CB 1.205 31.048 29.762 0.136 0.000 1.510 287 H HN 0.095 nan 8.280 nan 0.000 0.507 288 P HA -0.199 nan 4.420 nan 0.000 0.216 288 P C 0.686 178.171 177.300 0.307 0.000 1.150 288 P CA 1.228 64.508 63.100 0.300 0.000 0.843 288 P CB 0.650 32.465 31.700 0.191 0.000 0.787 289 D N -0.629 119.918 120.400 0.244 0.000 2.144 289 D HA -0.139 4.550 4.640 0.081 0.000 0.199 289 D C 2.245 178.683 176.300 0.229 0.000 0.984 289 D CA 0.988 55.103 54.000 0.192 0.000 0.834 289 D CB -0.478 40.410 40.800 0.146 0.000 0.955 289 D HN 0.161 nan 8.370 nan 0.000 0.465 290 Q N -0.607 119.392 119.800 0.331 0.000 2.119 290 Q HA -0.122 4.267 4.340 0.081 0.000 0.201 290 Q C 2.113 178.453 176.000 0.567 0.000 0.972 290 Q CA 0.614 56.652 55.803 0.392 0.000 0.847 290 Q CB -0.478 28.506 28.738 0.411 0.000 0.903 290 Q HN 0.581 nan 8.270 nan 0.000 0.433 291 W N 1.647 123.169 121.300 0.369 0.000 2.388 291 W HA -0.172 4.537 4.660 0.081 0.000 0.294 291 W C 1.295 177.839 176.519 0.041 0.000 1.212 291 W CA 0.930 58.312 57.345 0.061 0.000 1.271 291 W CB 0.415 29.923 29.460 0.079 0.000 1.126 291 W HN 0.130 nan 8.180 nan 0.000 0.535 292 E N 0.770 120.998 120.200 0.046 0.000 2.072 292 E HA -0.234 4.165 4.350 0.081 0.000 0.191 292 E C 2.037 178.566 176.600 -0.118 0.000 0.985 292 E CA 1.201 57.533 56.400 -0.114 0.000 0.801 292 E CB -1.005 28.692 29.700 -0.006 0.000 0.750 292 E HN 0.315 nan 8.360 nan 0.000 0.452 293 L N 0.423 121.643 121.223 -0.005 0.000 2.017 293 L HA -0.203 4.186 4.340 0.081 0.000 0.208 293 L C 2.380 179.211 176.870 -0.065 0.000 1.073 293 L CA 1.653 56.484 54.840 -0.014 0.000 0.745 293 L CB -0.878 41.209 42.059 0.047 0.000 0.894 293 L HN 0.093 nan 8.230 nan 0.000 0.432 294 Y N 0.588 120.821 120.300 -0.111 0.000 2.097 294 Y HA -0.314 4.285 4.550 0.081 0.000 0.282 294 Y C 2.492 178.213 175.900 -0.299 0.000 1.152 294 Y CA 2.343 60.346 58.100 -0.163 0.000 1.136 294 Y CB -0.215 38.121 38.460 -0.207 0.000 0.975 294 Y HN 0.181 nan 8.280 nan 0.000 0.498 295 K N 0.032 120.124 120.400 -0.513 0.000 2.103 295 K HA -0.233 4.136 4.320 0.081 0.000 0.207 295 K C 2.239 178.610 176.600 -0.382 0.000 1.048 295 K CA 1.772 57.735 56.287 -0.540 0.000 0.930 295 K CB -0.181 31.938 32.500 -0.634 0.000 0.716 295 K HN 0.287 nan 8.250 nan 0.000 0.444 296 K N 0.823 121.044 120.400 -0.299 0.000 2.031 296 K HA -0.100 4.269 4.320 0.081 0.000 0.205 296 K C 1.910 178.387 176.600 -0.205 0.000 1.049 296 K CA 1.512 57.674 56.287 -0.208 0.000 0.939 296 K CB 0.303 32.715 32.500 -0.145 0.000 0.717 296 K HN 0.140 nan 8.250 nan 0.000 0.438 297 V N -2.737 117.036 119.914 -0.234 0.000 3.635 297 V HA 0.252 4.421 4.120 0.081 0.000 0.266 297 V C -0.207 175.732 176.094 -0.259 0.000 1.316 297 V CA -0.411 61.774 62.300 -0.192 0.000 1.060 297 V CB 0.146 31.898 31.823 -0.119 0.000 0.820 297 V HN 0.235 nan 8.190 nan 0.000 0.447 298 R N -0.370 119.828 120.500 -0.503 0.000 3.333 298 R HA -0.097 4.292 4.340 0.081 0.000 0.256 298 R C -2.269 173.884 176.300 -0.246 0.000 1.010 298 R CA 0.861 56.564 56.100 -0.662 0.000 0.680 298 R CB -3.027 27.044 30.300 -0.382 0.000 1.102 298 R HN 0.592 nan 8.270 nan 0.000 0.440 299 P HA 0.106 nan 4.420 nan 0.000 0.276 299 P C 0.517 177.906 177.300 0.148 0.000 1.253 299 P CA 0.009 63.128 63.100 0.031 0.000 0.766 299 P CB 0.623 32.349 31.700 0.043 0.000 0.845 300 E N 1.353 121.629 120.200 0.126 0.000 2.338 300 E HA -0.110 4.289 4.350 0.081 0.000 0.197 300 E C 1.480 178.171 176.600 0.152 0.000 1.007 300 E CA 1.367 57.867 56.400 0.167 0.000 0.849 300 E CB -0.274 29.510 29.700 0.139 0.000 0.774 300 E HN 0.614 nan 8.360 nan 0.000 0.506 301 T N -0.949 113.672 114.554 0.111 0.000 2.897 301 T HA -0.108 4.291 4.350 0.081 0.000 0.271 301 T C 2.022 176.763 174.700 0.069 0.000 1.084 301 T CA 0.860 63.011 62.100 0.086 0.000 1.123 301 T CB -0.184 68.713 68.868 0.048 0.000 0.865 301 T HN 0.150 nan 8.240 nan 0.000 0.496 302 A N 1.863 124.749 122.820 0.109 0.000 1.978 302 A HA 0.195 4.563 4.320 0.081 0.000 0.220 302 A C 2.826 180.421 177.584 0.018 0.000 1.170 302 A CA 1.900 53.974 52.037 0.062 0.000 0.636 302 A CB -1.374 17.769 19.000 0.239 0.000 0.810 302 A HN 0.763 nan 8.150 nan 0.000 0.448 303 A N -0.178 122.707 122.820 0.109 0.000 1.902 303 A HA -0.190 4.179 4.320 0.081 0.000 0.217 303 A C 1.841 179.485 177.584 0.099 0.000 1.181 303 A CA 1.781 53.897 52.037 0.132 0.000 0.623 303 A CB -0.516 18.613 19.000 0.215 0.000 0.818 303 A HN 0.495 nan 8.150 nan 0.000 0.443 304 D N -0.888 119.589 120.400 0.129 0.000 2.144 304 D HA -0.123 4.566 4.640 0.081 0.000 0.200 304 D C 1.917 178.157 176.300 -0.100 0.000 0.978 304 D CA 1.589 55.668 54.000 0.131 0.000 0.833 304 D CB -0.178 40.807 40.800 0.309 0.000 0.961 304 D HN 0.566 nan 8.370 nan 0.000 0.470 305 E N 0.811 120.958 120.200 -0.089 0.000 2.106 305 E HA -0.087 4.312 4.350 0.081 0.000 0.192 305 E C 2.161 178.723 176.600 -0.062 0.000 0.984 305 E CA 0.513 56.814 56.400 -0.165 0.000 0.806 305 E CB -0.243 29.254 29.700 -0.338 0.000 0.750 305 E HN 0.265 nan 8.360 nan 0.000 0.458 306 I N -0.537 119.998 120.570 -0.059 0.000 2.179 306 I HA -0.265 3.954 4.170 0.081 0.000 0.242 306 I C 2.123 178.205 176.117 -0.059 0.000 1.088 306 I CA 0.824 62.114 61.300 -0.016 0.000 1.357 306 I CB -0.176 37.767 38.000 -0.094 0.000 1.051 306 I HN 0.050 nan 8.210 nan 0.000 0.409 307 V N 0.665 120.466 119.914 -0.189 0.000 2.343 307 V HA -0.285 3.883 4.120 0.081 0.000 0.247 307 V C 2.598 178.398 176.094 -0.491 0.000 1.051 307 V CA 1.928 63.999 62.300 -0.381 0.000 1.036 307 V CB -0.813 30.667 31.823 -0.572 0.000 0.654 307 V HN 0.410 nan 8.190 nan 0.000 0.451 308 R N -0.989 119.133 120.500 -0.630 0.000 2.083 308 R HA -0.234 4.155 4.340 0.081 0.000 0.237 308 R C 2.324 178.482 176.300 -0.235 0.000 1.137 308 R CA 2.257 58.047 56.100 -0.516 0.000 0.951 308 R CB -0.341 29.648 30.300 -0.519 0.000 0.851 308 R HN 0.692 nan 8.270 nan 0.000 0.434 309 W N 0.501 121.651 121.300 -0.249 0.000 2.388 309 W HA -0.092 4.616 4.660 0.081 0.000 0.294 309 W C 1.720 178.214 176.519 -0.041 0.000 1.212 309 W CA 1.464 58.781 57.345 -0.047 0.000 1.271 309 W CB -0.035 29.399 29.460 -0.044 0.000 1.126 309 W HN 0.281 nan 8.180 nan 0.000 0.535 310 A N -0.081 122.765 122.820 0.044 0.000 1.975 310 A HA -0.027 4.342 4.320 0.081 0.000 0.215 310 A C 1.058 178.583 177.584 -0.098 0.000 1.170 310 A CA 1.438 53.451 52.037 -0.040 0.000 0.656 310 A CB -1.192 17.788 19.000 -0.034 0.000 0.821 310 A HN 0.122 nan 8.150 nan 0.000 0.449 311 T N 1.694 116.170 114.554 -0.130 0.000 3.078 311 T HA -0.115 4.284 4.350 0.081 0.000 0.442 311 T C -1.511 173.107 174.700 -0.136 0.000 0.774 311 T CA 0.810 62.826 62.100 -0.141 0.000 2.261 311 T CB -0.971 67.861 68.868 -0.059 0.000 1.629 311 T HN 0.433 nan 8.240 nan 0.000 0.552 312 P HA -0.020 nan 4.420 nan 0.000 0.216 312 P C 0.600 177.787 177.300 -0.189 0.000 1.150 312 P CA 0.580 63.586 63.100 -0.157 0.000 0.837 312 P CB 0.178 31.798 31.700 -0.133 0.000 0.786 313 V N 0.742 120.540 119.914 -0.194 0.000 2.353 313 V HA 0.048 4.217 4.120 0.081 0.000 0.264 313 V C 1.508 177.546 176.094 -0.094 0.000 1.049 313 V CA 0.465 62.637 62.300 -0.212 0.000 0.896 313 V CB 0.188 31.765 31.823 -0.410 0.000 1.025 313 V HN 0.080 nan 8.190 nan 0.000 0.475 314 T N 3.361 117.854 114.554 -0.102 0.000 2.788 314 T HA 0.091 4.490 4.350 0.081 0.000 0.268 314 T C 0.685 175.391 174.700 0.010 0.000 1.044 314 T CA 1.558 63.655 62.100 -0.006 0.000 1.139 314 T CB 0.119 68.945 68.868 -0.071 0.000 0.867 314 T HN 0.875 nan 8.240 nan 0.000 0.454 315 A N 0.147 122.886 122.820 -0.134 0.000 2.577 315 A HA 0.636 5.005 4.320 0.081 0.000 0.297 315 A C -1.838 175.522 177.584 -0.372 0.000 1.060 315 A CA -0.778 50.998 52.037 -0.435 0.000 0.697 315 A CB 1.002 19.633 19.000 -0.616 0.000 1.281 315 A HN 0.101 nan 8.150 nan 0.000 0.402 316 F N 0.773 120.478 119.950 -0.408 0.000 2.561 316 F HA 0.642 5.217 4.527 0.080 0.000 0.321 316 F C 0.540 176.067 175.800 -0.455 0.000 1.065 316 F CA -0.578 57.226 58.000 -0.327 0.000 0.934 316 F CB 2.384 41.320 39.000 -0.107 0.000 1.215 316 F HN 0.795 nan 8.300 nan 0.000 0.471 317 Q N 2.214 121.889 119.800 -0.207 0.000 2.240 317 Q HA 0.828 5.217 4.340 0.081 0.000 0.260 317 Q C -0.992 174.879 176.000 -0.215 0.000 1.018 317 Q CA -1.107 54.520 55.803 -0.293 0.000 0.898 317 Q CB 2.485 30.985 28.738 -0.397 0.000 1.301 317 Q HN 0.470 nan 8.270 nan 0.000 0.469 318 R N -0.064 120.343 120.500 -0.155 0.000 2.855 318 R HA 0.599 4.988 4.340 0.081 0.000 0.266 318 R C -1.090 175.225 176.300 0.025 0.000 1.034 318 R CA -0.858 55.211 56.100 -0.051 0.000 0.944 318 R CB 2.158 32.482 30.300 0.040 0.000 1.219 318 R HN 0.826 nan 8.270 nan 0.000 0.474 319 T N 0.596 115.196 114.554 0.077 0.000 2.812 319 T HA 0.472 4.871 4.350 0.081 0.000 0.282 319 T C -0.320 174.447 174.700 0.112 0.000 0.990 319 T CA -0.637 61.523 62.100 0.100 0.000 0.960 319 T CB 1.784 70.678 68.868 0.042 0.000 0.948 319 T HN 0.626 nan 8.240 nan 0.000 0.438 320 A N 3.395 126.288 122.820 0.122 0.000 2.522 320 A HA 0.338 4.707 4.320 0.081 0.000 0.256 320 A C 1.186 178.728 177.584 -0.069 0.000 1.086 320 A CA -0.194 51.791 52.037 -0.088 0.000 0.763 320 A CB -0.316 18.679 19.000 -0.009 0.000 1.024 320 A HN 0.996 nan 8.150 nan 0.000 0.502 321 L N 1.893 123.034 121.223 -0.137 0.000 2.492 321 L HA 0.121 4.510 4.340 0.081 0.000 0.223 321 L C 1.268 178.105 176.870 -0.055 0.000 1.132 321 L CA 0.641 55.442 54.840 -0.066 0.000 0.850 321 L CB -0.475 41.546 42.059 -0.062 0.000 0.966 321 L HN 0.946 nan 8.230 nan 0.000 0.454 322 R N -2.582 117.867 120.500 -0.086 0.000 2.752 322 R HA 0.353 4.742 4.340 0.081 0.000 0.271 322 R C -1.449 174.838 176.300 -0.023 0.000 1.026 322 R CA -1.000 55.077 56.100 -0.039 0.000 0.901 322 R CB 0.671 30.954 30.300 -0.029 0.000 1.243 322 R HN -0.301 nan 8.270 nan 0.000 0.463 323 D N 0.607 121.014 120.400 0.011 0.000 2.472 323 D HA 0.116 4.805 4.640 0.081 0.000 0.237 323 D C -1.109 175.233 176.300 0.070 0.000 1.141 323 D CA 0.946 54.968 54.000 0.036 0.000 0.875 323 D CB 0.398 41.209 40.800 0.018 0.000 1.192 323 D HN 0.438 nan 8.370 nan 0.000 0.450 324 Y N 0.023 120.280 120.300 -0.072 0.000 2.442 324 Y HA 0.161 4.760 4.550 0.082 0.000 0.330 324 Y C -1.013 174.862 175.900 -0.042 0.000 1.100 324 Y CA -0.838 57.217 58.100 -0.075 0.000 1.034 324 Y CB 1.506 39.885 38.460 -0.135 0.000 1.285 324 Y HN 0.281 nan 8.280 nan 0.000 0.440 325 E N 5.885 125.864 120.200 -0.368 0.000 2.081 325 E HA 0.379 4.777 4.350 0.081 0.000 0.281 325 E C -1.879 174.595 176.600 -0.210 0.000 0.986 325 E CA -0.753 55.508 56.400 -0.232 0.000 0.796 325 E CB 0.828 30.391 29.700 -0.229 0.000 1.085 325 E HN 0.557 nan 8.360 nan 0.000 0.398 326 L N 4.280 125.513 121.223 0.017 0.000 2.294 326 L HA 0.283 4.672 4.340 0.081 0.000 0.283 326 L C -0.394 176.469 176.870 -0.012 0.000 1.015 326 L CA 0.089 54.989 54.840 0.100 0.000 0.831 326 L CB 1.071 43.218 42.059 0.147 0.000 1.217 326 L HN 0.619 nan 8.230 nan 0.000 0.420 327 S N 4.222 119.916 115.700 -0.009 0.000 3.491 327 S HA -0.143 4.376 4.470 0.081 0.000 0.371 327 S C 1.226 175.810 174.600 -0.027 0.000 0.980 327 S CA 1.245 59.437 58.200 -0.013 0.000 1.204 327 S CB -1.682 61.520 63.200 0.004 0.000 0.915 327 S HN 1.772 nan 8.310 nan 0.000 0.482 328 G N -2.078 106.694 108.800 -0.047 0.000 2.179 328 G HA2 -0.274 3.735 3.960 0.081 0.000 0.260 328 G HA3 -0.274 3.735 3.960 0.081 0.000 0.260 328 G C 0.080 174.943 174.900 -0.062 0.000 0.977 328 G CA 0.007 45.080 45.100 -0.045 0.000 0.641 328 G HN 1.178 nan 8.290 nan 0.000 0.533 329 V N 1.888 121.738 119.914 -0.106 0.000 2.435 329 V HA 0.471 4.639 4.120 0.081 0.000 0.290 329 V C 0.129 176.093 176.094 -0.216 0.000 1.030 329 V CA -0.891 61.292 62.300 -0.194 0.000 0.881 329 V CB 1.831 33.445 31.823 -0.348 0.000 0.983 329 V HN 0.284 nan 8.190 nan 0.000 0.445 330 Q N 4.576 124.277 119.800 -0.165 0.000 2.369 330 Q HA 0.355 4.744 4.340 0.081 0.000 0.247 330 Q C -0.459 175.482 176.000 -0.098 0.000 1.083 330 Q CA -0.199 55.548 55.803 -0.093 0.000 0.905 330 Q CB 0.984 29.707 28.738 -0.026 0.000 1.305 330 Q HN 0.471 nan 8.270 nan 0.000 0.465 331 I N 2.858 123.382 120.570 -0.076 0.000 2.395 331 I HA 0.196 4.415 4.170 0.081 0.000 0.289 331 I C 0.673 176.877 176.117 0.145 0.000 1.023 331 I CA -0.307 61.008 61.300 0.024 0.000 1.350 331 I CB 0.523 38.581 38.000 0.097 0.000 1.409 331 I HN 0.133 nan 8.210 nan 0.000 0.507 332 K N 4.870 125.405 120.400 0.225 0.000 2.123 332 K HA 0.276 4.645 4.320 0.081 0.000 0.259 332 K C -0.089 176.592 176.600 0.136 0.000 0.960 332 K CA -1.056 55.318 56.287 0.146 0.000 0.872 332 K CB 1.617 34.191 32.500 0.124 0.000 1.079 332 K HN 0.426 nan 8.250 nan 0.000 0.440 333 K N 0.335 120.782 120.400 0.078 0.000 2.504 333 K HA -0.103 4.266 4.320 0.081 0.000 0.278 333 K C 0.764 177.414 176.600 0.083 0.000 1.025 333 K CA 1.610 57.932 56.287 0.058 0.000 1.093 333 K CB -0.213 32.307 32.500 0.033 0.000 0.873 333 K HN 0.813 nan 8.250 nan 0.000 0.483 334 G N 2.604 111.457 108.800 0.088 0.000 2.234 334 G HA2 -0.276 3.733 3.960 0.081 0.000 0.235 334 G HA3 -0.276 3.733 3.960 0.081 0.000 0.235 334 G C -0.156 174.835 174.900 0.151 0.000 0.997 334 G CA 0.031 45.193 45.100 0.103 0.000 0.623 334 G HN 0.649 nan 8.290 nan 0.000 0.514 335 Q N 0.800 120.728 119.800 0.213 0.000 2.352 335 Q HA 0.479 4.868 4.340 0.081 0.000 0.260 335 Q C 0.489 176.674 176.000 0.308 0.000 0.976 335 Q CA -0.136 55.861 55.803 0.323 0.000 0.881 335 Q CB 0.716 29.752 28.738 0.497 0.000 1.235 335 Q HN 0.424 nan 8.270 nan 0.000 0.419 336 R N 0.868 121.532 120.500 0.273 0.000 2.357 336 R HA 0.298 4.687 4.340 0.081 0.000 0.296 336 R C -0.388 176.096 176.300 0.307 0.000 1.052 336 R CA -0.423 55.778 56.100 0.169 0.000 0.988 336 R CB 0.723 31.009 30.300 -0.022 0.000 1.025 336 R HN 0.424 nan 8.270 nan 0.000 0.469 337 V N -0.053 119.979 119.914 0.197 0.000 2.495 337 V HA 0.560 4.729 4.120 0.081 0.000 0.298 337 V C -0.253 175.794 176.094 -0.079 0.000 1.031 337 V CA -0.860 61.541 62.300 0.168 0.000 0.871 337 V CB 1.942 33.800 31.823 0.059 0.000 0.988 337 V HN 0.378 nan 8.190 nan 0.000 0.432 338 V N 6.203 126.045 119.914 -0.120 0.000 2.357 338 V HA 0.439 4.608 4.120 0.081 0.000 0.284 338 V C 0.202 175.947 176.094 -0.581 0.000 1.018 338 V CA -0.406 61.590 62.300 -0.506 0.000 0.841 338 V CB 1.527 32.810 31.823 -0.900 0.000 0.991 338 V HN 0.960 nan 8.190 nan 0.000 0.437 339 M N 5.725 124.945 119.600 -0.635 0.000 2.135 339 M HA 0.407 4.936 4.480 0.081 0.000 0.345 339 M C -0.885 174.876 176.300 -0.899 0.000 1.340 339 M CA 0.024 54.946 55.300 -0.631 0.000 1.162 339 M CB 0.136 32.367 32.600 -0.614 0.000 1.570 339 M HN 0.442 nan 8.290 nan 0.000 0.454 340 F N 3.152 122.874 119.950 -0.380 0.000 2.515 340 F HA 0.171 4.747 4.527 0.081 0.000 0.353 340 F C 0.528 176.094 175.800 -0.390 0.000 1.213 340 F CA -0.249 57.514 58.000 -0.395 0.000 1.194 340 F CB -0.393 38.380 39.000 -0.377 0.000 1.488 340 F HN 0.487 nan 8.300 nan 0.000 0.619 341 Y N 0.278 120.528 120.300 -0.084 0.000 2.256 341 Y HA -0.251 4.348 4.550 0.081 0.000 0.288 341 Y C 2.488 178.329 175.900 -0.097 0.000 1.155 341 Y CA 1.083 59.135 58.100 -0.080 0.000 1.203 341 Y CB -0.543 37.856 38.460 -0.103 0.000 0.980 341 Y HN 0.343 nan 8.280 nan 0.000 0.530 342 R N 0.262 120.755 120.500 -0.012 0.000 2.096 342 R HA -0.133 4.256 4.340 0.081 0.000 0.235 342 R C 2.419 178.590 176.300 -0.216 0.000 1.127 342 R CA 1.743 57.788 56.100 -0.091 0.000 0.968 342 R CB -0.881 29.375 30.300 -0.073 0.000 0.861 342 R HN 0.216 nan 8.270 nan 0.000 0.440 343 S N -0.742 114.641 115.700 -0.527 0.000 2.362 343 S HA 0.076 4.595 4.470 0.081 0.000 0.221 343 S C 1.941 176.522 174.600 -0.032 0.000 1.032 343 S CA 0.843 58.817 58.200 -0.376 0.000 0.973 343 S CB -0.437 62.431 63.200 -0.553 0.000 0.849 343 S HN 0.494 nan 8.310 nan 0.000 0.465 344 A N 2.102 124.921 122.820 -0.001 0.000 1.940 344 A HA -0.104 4.264 4.320 0.081 0.000 0.219 344 A C 1.855 179.539 177.584 0.166 0.000 1.176 344 A CA 1.807 53.905 52.037 0.102 0.000 0.631 344 A CB -0.862 18.216 19.000 0.130 0.000 0.814 344 A HN 0.598 nan 8.150 nan 0.000 0.446 345 N N -1.321 117.422 118.700 0.072 0.000 2.550 345 N HA 0.016 4.805 4.740 0.081 0.000 0.186 345 N C -0.134 174.889 175.510 -0.811 0.000 1.110 345 N CA 0.717 53.635 53.050 -0.220 0.000 0.912 345 N CB -0.247 38.072 38.487 -0.280 0.000 0.968 345 N HN 0.537 nan 8.380 nan 0.000 0.448 346 F N -0.379 119.415 119.950 -0.261 0.000 2.805 346 F HA 0.190 4.765 4.527 0.081 0.000 0.317 346 F C 0.451 176.211 175.800 -0.068 0.000 1.146 346 F CA -0.984 56.787 58.000 -0.383 0.000 1.265 346 F CB 0.446 39.043 39.000 -0.672 0.000 0.992 346 F HN -0.248 nan 8.300 nan 0.000 0.511 347 D N 1.465 122.008 120.400 0.239 0.000 2.338 347 D HA 0.017 4.706 4.640 0.081 0.000 0.255 347 D C 1.023 177.467 176.300 0.239 0.000 1.237 347 D CA 0.386 54.523 54.000 0.229 0.000 0.883 347 D CB 1.000 41.912 40.800 0.187 0.000 1.087 347 D HN 0.284 nan 8.370 nan 0.000 0.485 348 E N 2.334 122.649 120.200 0.192 0.000 2.265 348 E HA -0.150 4.249 4.350 0.081 0.000 0.196 348 E C 1.247 177.912 176.600 0.109 0.000 0.996 348 E CA 0.915 57.419 56.400 0.172 0.000 0.832 348 E CB 0.149 29.951 29.700 0.170 0.000 0.756 348 E HN 0.627 nan 8.360 nan 0.000 0.491 349 E N -0.291 119.953 120.200 0.073 0.000 2.371 349 E HA -0.033 4.366 4.350 0.081 0.000 0.194 349 E C 1.411 177.984 176.600 -0.045 0.000 1.012 349 E CA 0.491 56.903 56.400 0.021 0.000 0.860 349 E CB 0.432 30.143 29.700 0.019 0.000 0.811 349 E HN 0.133 nan 8.360 nan 0.000 0.502 350 V N 0.072 119.924 119.914 -0.104 0.000 3.048 350 V HA 0.063 4.232 4.120 0.081 0.000 0.241 350 V C 0.286 176.081 176.094 -0.498 0.000 1.129 350 V CA 0.609 62.697 62.300 -0.353 0.000 1.128 350 V CB 0.191 31.683 31.823 -0.550 0.000 0.849 350 V HN 0.015 nan 8.190 nan 0.000 0.475 351 F N 0.583 120.520 119.950 -0.022 0.000 2.450 351 F HA 0.640 5.215 4.527 0.081 0.000 0.332 351 F C 0.584 176.381 175.800 -0.004 0.000 1.093 351 F CA -0.865 57.115 58.000 -0.033 0.000 1.003 351 F CB 0.808 39.754 39.000 -0.090 0.000 1.151 351 F HN 0.022 nan 8.300 nan 0.000 0.474 352 Q N 1.394 121.301 119.800 0.178 0.000 2.307 352 Q HA 0.339 4.728 4.340 0.081 0.000 0.259 352 Q C -0.311 175.777 176.000 0.147 0.000 0.998 352 Q CA -0.527 55.354 55.803 0.130 0.000 0.923 352 Q CB -0.306 28.483 28.738 0.085 0.000 1.196 352 Q HN 0.727 nan 8.270 nan 0.000 0.416 353 D N 2.965 123.459 120.400 0.157 0.000 2.848 353 D HA -0.144 4.545 4.640 0.081 0.000 0.245 353 D C -1.660 174.740 176.300 0.168 0.000 1.122 353 D CA 0.898 55.004 54.000 0.177 0.000 0.769 353 D CB -0.710 40.179 40.800 0.148 0.000 1.025 353 D HN 0.611 nan 8.370 nan 0.000 0.423 354 P HA -0.157 nan 4.420 nan 0.000 0.219 354 P C 1.364 178.624 177.300 -0.068 0.000 1.146 354 P CA 0.906 63.929 63.100 -0.127 0.000 0.808 354 P CB -0.053 31.515 31.700 -0.220 0.000 0.779 355 F N -0.413 119.752 119.950 0.359 0.000 2.773 355 F HA 0.132 4.708 4.527 0.081 0.000 0.304 355 F C 0.997 177.107 175.800 0.516 0.000 1.129 355 F CA 0.330 58.608 58.000 0.463 0.000 1.378 355 F CB -0.687 38.475 39.000 0.270 0.000 1.095 355 F HN -0.261 nan 8.300 nan 0.000 0.565 356 T N 1.386 116.213 114.554 0.454 0.000 2.743 356 T HA 0.135 4.534 4.350 0.081 0.000 0.293 356 T C -0.659 174.106 174.700 0.108 0.000 0.945 356 T CA -0.298 61.964 62.100 0.271 0.000 1.030 356 T CB 0.306 69.268 68.868 0.156 0.000 0.912 356 T HN -0.019 nan 8.240 nan 0.000 0.483 357 F N 5.274 124.928 119.950 -0.493 0.000 2.434 357 F HA 0.416 4.992 4.527 0.081 0.000 0.358 357 F C 0.256 175.736 175.800 -0.532 0.000 1.136 357 F CA -1.076 56.331 58.000 -0.987 0.000 1.157 357 F CB 0.129 37.889 39.000 -2.067 0.000 1.167 357 F HN 0.401 nan 8.300 nan 0.000 0.539 358 N N 7.234 125.510 118.700 -0.707 0.000 2.617 358 N HA 0.141 4.930 4.740 0.081 0.000 0.263 358 N C 0.665 175.854 175.510 -0.536 0.000 1.074 358 N CA -0.616 52.144 53.050 -0.483 0.000 0.841 358 N CB 0.474 38.833 38.487 -0.214 0.000 1.221 358 N HN 0.688 nan 8.380 nan 0.000 0.529 359 I N 0.187 120.406 120.570 -0.586 0.000 3.083 359 I HA -0.013 4.206 4.170 0.081 0.000 0.273 359 I C 0.286 176.309 176.117 -0.157 0.000 1.297 359 I CA 0.946 62.008 61.300 -0.397 0.000 1.452 359 I CB 0.025 37.907 38.000 -0.197 0.000 1.078 359 I HN 0.351 nan 8.210 nan 0.000 0.484 360 L N 0.908 122.054 121.223 -0.127 0.000 2.607 360 L HA 0.256 4.645 4.340 0.081 0.000 0.228 360 L C 1.222 178.067 176.870 -0.040 0.000 1.123 360 L CA -0.268 54.540 54.840 -0.054 0.000 0.890 360 L CB -0.294 41.743 42.059 -0.037 0.000 1.103 360 L HN 0.208 nan 8.230 nan 0.000 0.468 361 R N 2.360 122.821 120.500 -0.066 0.000 2.504 361 R HA -0.059 4.330 4.340 0.081 0.000 0.291 361 R C -0.495 175.818 176.300 0.022 0.000 0.974 361 R CA 0.646 56.735 56.100 -0.019 0.000 1.077 361 R CB 0.117 30.401 30.300 -0.028 0.000 0.926 361 R HN 0.098 nan 8.270 nan 0.000 0.407 362 N N 4.914 123.634 118.700 0.034 0.000 2.777 362 N HA 0.224 5.013 4.740 0.081 0.000 0.260 362 N C -2.700 172.828 175.510 0.030 0.000 1.113 362 N CA -1.236 51.837 53.050 0.038 0.000 0.996 362 N CB 1.201 39.704 38.487 0.027 0.000 1.584 362 N HN 0.456 nan 8.380 nan 0.000 0.573 363 P HA 0.356 nan 4.420 nan 0.000 0.272 363 P C -0.875 176.471 177.300 0.076 0.000 1.240 363 P CA -0.257 62.866 63.100 0.039 0.000 0.791 363 P CB 0.712 32.419 31.700 0.012 0.000 0.978 364 N N 1.522 120.290 118.700 0.112 0.000 2.762 364 N HA 0.181 4.970 4.740 0.081 0.000 0.252 364 N C -2.428 173.212 175.510 0.218 0.000 1.269 364 N CA -1.708 51.475 53.050 0.222 0.000 0.799 364 N CB 0.704 39.330 38.487 0.232 0.000 1.173 364 N HN 0.187 nan 8.380 nan 0.000 0.516 365 P HA 0.129 nan 4.420 nan 0.000 0.226 365 P C -0.427 176.951 177.300 0.129 0.000 1.758 365 P CA -0.236 62.879 63.100 0.025 0.000 0.896 365 P CB -0.911 30.733 31.700 -0.094 0.000 1.784 366 H N -1.124 118.118 119.070 0.286 0.000 2.671 366 H HA 0.250 4.855 4.556 0.081 0.000 0.372 366 H C 0.760 176.187 175.328 0.165 0.000 1.227 366 H CA -0.835 55.372 56.048 0.265 0.000 1.426 366 H CB 0.557 30.351 29.762 0.053 0.000 1.480 366 H HN -0.088 nan 8.280 nan 0.000 0.611 367 V N -0.064 119.994 119.914 0.240 0.000 3.043 367 V HA 0.383 4.552 4.120 0.081 0.000 0.357 367 V C 1.706 177.766 176.094 -0.058 0.000 1.372 367 V CA 0.179 62.557 62.300 0.131 0.000 1.214 367 V CB -0.101 31.846 31.823 0.206 0.000 1.224 367 V HN 0.995 nan 8.190 nan 0.000 0.507 368 G N 0.963 109.830 108.800 0.112 0.000 2.469 368 G HA2 -0.225 3.784 3.960 0.081 0.000 0.220 368 G HA3 -0.225 3.784 3.960 0.081 0.000 0.220 368 G C 0.843 175.425 174.900 -0.529 0.000 1.136 368 G CA 1.209 46.132 45.100 -0.295 0.000 0.759 368 G HN 0.591 nan 8.290 nan 0.000 0.562 369 F N 1.428 121.280 119.950 -0.163 0.000 2.645 369 F HA 0.461 5.037 4.527 0.081 0.000 0.300 369 F C 1.456 176.914 175.800 -0.570 0.000 1.115 369 F CA -0.108 57.648 58.000 -0.407 0.000 1.355 369 F CB 0.025 38.712 39.000 -0.521 0.000 1.026 369 F HN 0.388 nan 8.300 nan 0.000 0.536 370 G N -0.243 108.337 108.800 -0.367 0.000 2.661 370 G HA2 0.148 4.157 3.960 0.081 0.000 0.685 370 G HA3 0.148 4.157 3.960 0.081 0.000 0.685 370 G C 0.080 175.085 174.900 0.175 0.000 1.298 370 G CA -0.880 44.102 45.100 -0.197 0.000 0.855 370 G HN 0.545 nan 8.290 nan 0.000 0.560 371 G N -0.334 108.639 108.800 0.288 0.000 2.503 371 G HA2 0.675 4.684 3.960 0.081 0.000 0.257 371 G HA3 0.675 4.684 3.960 0.081 0.000 0.257 371 G C 0.915 176.001 174.900 0.310 0.000 1.214 371 G CA 1.014 46.273 45.100 0.265 0.000 0.839 371 G HN 2.013 nan 8.290 nan 0.000 0.559 372 T N -1.065 113.580 114.554 0.152 0.000 2.946 372 T HA 0.514 4.913 4.350 0.081 0.000 0.311 372 T C 0.805 175.545 174.700 0.066 0.000 1.063 372 T CA 0.406 62.505 62.100 -0.001 0.000 1.139 372 T CB 1.090 69.884 68.868 -0.123 0.000 0.994 372 T HN 1.963 nan 8.240 nan 0.000 0.547 373 G N 0.674 109.515 108.800 0.068 0.000 2.352 373 G HA2 0.513 4.522 3.960 0.081 0.000 0.283 373 G HA3 0.513 4.522 3.960 0.081 0.000 0.283 373 G C 0.551 175.504 174.900 0.089 0.000 1.308 373 G CA -0.267 44.874 45.100 0.069 0.000 0.892 373 G HN 1.025 nan 8.290 nan 0.000 0.504 374 A N -1.132 121.711 122.820 0.039 0.000 1.940 374 A HA 0.010 4.379 4.320 0.081 0.000 0.219 374 A C 1.637 179.188 177.584 -0.056 0.000 1.176 374 A CA 2.301 54.319 52.037 -0.031 0.000 0.631 374 A CB -0.626 18.278 19.000 -0.161 0.000 0.814 374 A HN 0.670 nan 8.150 nan 0.000 0.446 375 H N -3.344 115.751 119.070 0.042 0.000 2.551 375 H HA 0.093 4.697 4.556 0.081 0.000 0.271 375 H C -0.321 175.070 175.328 0.105 0.000 0.984 375 H CA -0.397 55.672 56.048 0.035 0.000 1.164 375 H CB -0.247 29.462 29.762 -0.088 0.000 1.437 375 H HN 0.567 nan 8.280 nan 0.000 0.550 376 Y N 1.921 122.290 120.300 0.114 0.000 2.969 376 Y HA -0.188 4.412 4.550 0.082 0.000 0.339 376 Y C 0.742 176.672 175.900 0.049 0.000 1.272 376 Y CA -0.275 57.874 58.100 0.080 0.000 1.577 376 Y CB 0.220 38.704 38.460 0.039 0.000 1.234 376 Y HN 0.238 nan 8.280 nan 0.000 0.590 377 C N 9.056 128.060 119.300 -0.493 0.000 2.409 377 C HA -0.098 4.411 4.460 0.081 0.000 0.399 377 C C 2.015 176.852 174.990 -0.256 0.000 1.505 377 C CA 0.130 58.962 59.018 -0.309 0.000 1.435 377 C CB -2.182 25.390 27.740 -0.280 0.000 2.462 377 C HN 1.040 nan 8.230 nan 0.000 0.619 378 I N 4.662 125.092 120.570 -0.232 0.000 2.614 378 I HA 0.036 4.255 4.170 0.081 0.000 0.258 378 I C 2.037 177.859 176.117 -0.492 0.000 1.189 378 I CA 1.682 62.764 61.300 -0.364 0.000 1.462 378 I CB -0.059 37.628 38.000 -0.522 0.000 1.092 378 I HN 0.918 nan 8.210 nan 0.000 0.442 379 G N -0.508 108.059 108.800 -0.388 0.000 3.141 379 G HA2 0.132 4.141 3.960 0.081 0.000 0.218 379 G HA3 0.132 4.141 3.960 0.081 0.000 0.218 379 G C 1.548 176.352 174.900 -0.159 0.000 1.170 379 G CA 0.473 45.493 45.100 -0.133 0.000 0.769 379 G HN 0.457 nan 8.290 nan 0.000 0.546 380 A N 1.770 124.333 122.820 -0.428 0.000 1.892 380 A HA -0.176 4.193 4.320 0.081 0.000 0.218 380 A C 2.288 179.607 177.584 -0.442 0.000 1.188 380 A CA 1.832 53.281 52.037 -0.980 0.000 0.631 380 A CB -0.341 17.941 19.000 -1.196 0.000 0.822 380 A HN 0.343 nan 8.150 nan 0.000 0.447 381 N N -0.546 118.060 118.700 -0.157 0.000 2.270 381 N HA -0.085 4.704 4.740 0.081 0.000 0.181 381 N C 1.563 177.119 175.510 0.076 0.000 1.016 381 N CA 1.232 54.282 53.050 0.001 0.000 0.870 381 N CB -0.490 38.025 38.487 0.046 0.000 0.979 381 N HN 0.407 nan 8.380 nan 0.000 0.431 382 L N 1.264 122.552 121.223 0.108 0.000 2.046 382 L HA -0.043 4.346 4.340 0.081 0.000 0.208 382 L C 2.050 179.003 176.870 0.138 0.000 1.077 382 L CA 1.525 56.453 54.840 0.146 0.000 0.747 382 L CB -0.965 41.223 42.059 0.214 0.000 0.896 382 L HN 0.108 nan 8.230 nan 0.000 0.432 383 A N -0.356 122.542 122.820 0.131 0.000 1.877 383 A HA -0.212 4.157 4.320 0.081 0.000 0.216 383 A C 2.397 180.122 177.584 0.236 0.000 1.186 383 A CA 1.764 53.922 52.037 0.202 0.000 0.620 383 A CB -0.537 18.655 19.000 0.320 0.000 0.822 383 A HN 0.500 nan 8.150 nan 0.000 0.443 384 R N -1.284 119.358 120.500 0.236 0.000 2.091 384 R HA -0.135 4.254 4.340 0.081 0.000 0.238 384 R C 2.346 178.773 176.300 0.213 0.000 1.136 384 R CA 1.782 58.032 56.100 0.250 0.000 0.959 384 R CB -0.430 30.006 30.300 0.226 0.000 0.856 384 R HN 0.680 nan 8.270 nan 0.000 0.437 385 M N 0.349 120.056 119.600 0.178 0.000 2.099 385 M HA -0.155 4.373 4.480 0.081 0.000 0.262 385 M C 1.691 178.083 176.300 0.152 0.000 1.067 385 M CA 1.788 57.191 55.300 0.170 0.000 1.124 385 M CB -0.054 32.642 32.600 0.160 0.000 1.353 385 M HN 0.071 nan 8.290 nan 0.000 0.410 386 T N 1.380 116.017 114.554 0.139 0.000 2.665 386 T HA -0.192 4.207 4.350 0.081 0.000 0.268 386 T C 1.667 176.461 174.700 0.157 0.000 1.035 386 T CA 2.044 64.214 62.100 0.116 0.000 1.151 386 T CB -0.554 68.376 68.868 0.103 0.000 0.862 386 T HN 0.427 nan 8.240 nan 0.000 0.438 387 I N 1.360 122.065 120.570 0.225 0.000 2.179 387 I HA -0.186 4.033 4.170 0.081 0.000 0.242 387 I C 2.517 178.885 176.117 0.418 0.000 1.088 387 I CA 1.009 62.513 61.300 0.340 0.000 1.357 387 I CB -0.394 37.815 38.000 0.348 0.000 1.051 387 I HN 0.182 nan 8.210 nan 0.000 0.409 388 N N 0.841 119.740 118.700 0.331 0.000 2.166 388 N HA -0.121 4.668 4.740 0.081 0.000 0.186 388 N C 1.966 177.667 175.510 0.319 0.000 1.019 388 N CA 1.303 54.564 53.050 0.353 0.000 0.856 388 N CB -0.306 38.351 38.487 0.283 0.000 0.993 388 N HN 0.333 nan 8.380 nan 0.000 0.426 389 L N 0.022 121.370 121.223 0.208 0.000 2.056 389 L HA -0.096 4.293 4.340 0.081 0.000 0.207 389 L C 2.229 179.179 176.870 0.133 0.000 1.078 389 L CA 0.600 55.517 54.840 0.128 0.000 0.749 389 L CB -0.287 41.783 42.059 0.019 0.000 0.901 389 L HN 0.062 nan 8.230 nan 0.000 0.433 390 I N -0.724 119.908 120.570 0.103 0.000 2.315 390 I HA -0.238 3.981 4.170 0.081 0.000 0.248 390 I C 2.094 178.215 176.117 0.007 0.000 1.117 390 I CA 1.529 62.824 61.300 -0.008 0.000 1.404 390 I CB -0.161 37.760 38.000 -0.131 0.000 1.071 390 I HN -0.004 nan 8.210 nan 0.000 0.419 391 F N 0.412 120.499 119.950 0.230 0.000 2.259 391 F HA -0.132 4.444 4.527 0.083 0.000 0.298 391 F C 2.400 178.453 175.800 0.422 0.000 1.088 391 F CA 1.039 59.209 58.000 0.283 0.000 1.358 391 F CB -0.640 38.433 39.000 0.121 0.000 1.040 391 F HN 0.125 nan 8.300 nan 0.000 0.505 392 N N 0.452 119.472 118.700 0.533 0.000 2.120 392 N HA -0.178 4.611 4.740 0.081 0.000 0.188 392 N C 2.068 177.746 175.510 0.280 0.000 1.024 392 N CA 1.386 54.663 53.050 0.377 0.000 0.852 392 N CB -0.415 38.222 38.487 0.250 0.000 1.003 392 N HN 0.284 nan 8.380 nan 0.000 0.424 393 A N 0.950 123.914 122.820 0.240 0.000 1.877 393 A HA -0.081 4.287 4.320 0.081 0.000 0.216 393 A C 2.561 180.320 177.584 0.292 0.000 1.186 393 A CA 1.255 53.439 52.037 0.246 0.000 0.620 393 A CB -0.803 18.271 19.000 0.123 0.000 0.822 393 A HN 0.107 nan 8.150 nan 0.000 0.443 394 V N -0.024 120.043 119.914 0.255 0.000 2.332 394 V HA -0.279 3.890 4.120 0.081 0.000 0.248 394 V C 3.061 179.420 176.094 0.441 0.000 1.055 394 V CA 1.996 64.489 62.300 0.321 0.000 1.038 394 V CB -1.319 30.699 31.823 0.325 0.000 0.651 394 V HN 0.626 nan 8.190 nan 0.000 0.450 395 A N -0.092 123.011 122.820 0.471 0.000 1.908 395 A HA -0.270 4.099 4.320 0.081 0.000 0.218 395 A C 2.009 179.660 177.584 0.112 0.000 1.181 395 A CA 2.158 54.351 52.037 0.260 0.000 0.627 395 A CB -0.629 18.467 19.000 0.161 0.000 0.818 395 A HN 0.547 nan 8.150 nan 0.000 0.445 396 D N -1.308 119.144 120.400 0.087 0.000 2.117 396 D HA -0.087 4.602 4.640 0.081 0.000 0.198 396 D C 1.641 177.799 176.300 -0.237 0.000 0.982 396 D CA 1.294 55.226 54.000 -0.112 0.000 0.828 396 D CB -0.291 40.403 40.800 -0.176 0.000 0.967 396 D HN 0.658 nan 8.370 nan 0.000 0.464 397 H N -1.152 117.966 119.070 0.079 0.000 2.729 397 H HA 0.189 4.795 4.556 0.083 0.000 0.263 397 H C 0.846 176.224 175.328 0.084 0.000 0.961 397 H CA 0.480 56.560 56.048 0.054 0.000 1.217 397 H CB 0.945 30.712 29.762 0.009 0.000 1.447 397 H HN 0.147 nan 8.280 nan 0.000 0.496 398 M N 0.190 119.939 119.600 0.248 0.000 3.568 398 M HA 0.298 4.827 4.480 0.081 0.000 0.386 398 M C -2.789 173.719 176.300 0.346 0.000 1.765 398 M CA -1.514 53.947 55.300 0.269 0.000 0.568 398 M CB 1.091 33.869 32.600 0.297 0.000 1.428 398 M HN -0.237 nan 8.290 nan 0.000 0.493 399 P HA -0.093 nan 4.420 nan 0.000 0.221 399 P C 0.045 177.603 177.300 0.430 0.000 1.145 399 P CA 1.369 64.665 63.100 0.325 0.000 0.795 399 P CB 0.118 31.876 31.700 0.096 0.000 0.775 400 D N -0.121 120.455 120.400 0.294 0.000 2.463 400 D HA 0.119 4.807 4.640 0.081 0.000 0.224 400 D C 0.810 177.219 176.300 0.182 0.000 1.174 400 D CA -0.315 53.828 54.000 0.237 0.000 0.829 400 D CB -0.115 40.772 40.800 0.146 0.000 0.993 400 D HN 0.203 nan 8.370 nan 0.000 0.497 401 L N -0.964 120.380 121.223 0.202 0.000 2.483 401 L HA 0.493 4.882 4.340 0.081 0.000 0.276 401 L C 0.018 176.866 176.870 -0.037 0.000 1.213 401 L CA -0.226 54.663 54.840 0.082 0.000 0.843 401 L CB 0.028 42.178 42.059 0.152 0.000 1.107 401 L HN -0.108 nan 8.230 nan 0.000 0.487 402 K N 3.058 123.380 120.400 -0.130 0.000 2.498 402 K HA 0.765 5.134 4.320 0.081 0.000 0.254 402 K C -2.988 173.441 176.600 -0.284 0.000 0.933 402 K CA -1.390 54.807 56.287 -0.150 0.000 0.806 402 K CB 1.007 33.463 32.500 -0.073 0.000 1.301 402 K HN 0.682 nan 8.250 nan 0.000 0.432 403 P HA 0.364 nan 4.420 nan 0.000 0.272 403 P C 0.057 177.212 177.300 -0.241 0.000 1.223 403 P CA -0.258 62.599 63.100 -0.406 0.000 0.784 403 P CB 0.715 32.353 31.700 -0.104 0.000 0.923 404 I N -0.044 120.364 120.570 -0.270 0.000 2.810 404 I HA -0.013 4.205 4.170 0.081 0.000 0.262 404 I C 1.129 177.204 176.117 -0.070 0.000 1.131 404 I CA 0.935 62.143 61.300 -0.153 0.000 1.453 404 I CB 0.123 38.023 38.000 -0.167 0.000 1.161 404 I HN 0.429 nan 8.210 nan 0.000 0.444 405 S N -0.050 115.626 115.700 -0.039 0.000 2.671 405 S HA 0.768 5.287 4.470 0.081 0.000 0.277 405 S C -0.471 174.248 174.600 0.198 0.000 1.165 405 S CA -0.917 57.315 58.200 0.054 0.000 0.822 405 S CB 1.547 64.769 63.200 0.037 0.000 1.150 405 S HN 0.098 nan 8.310 nan 0.000 0.479 406 A N 1.359 124.282 122.820 0.173 0.000 2.445 406 A HA 0.636 5.005 4.320 0.081 0.000 0.242 406 A C -2.511 175.212 177.584 0.233 0.000 1.075 406 A CA -1.068 51.079 52.037 0.184 0.000 0.777 406 A CB -1.163 17.880 19.000 0.072 0.000 1.013 406 A HN 0.629 nan 8.150 nan 0.000 0.493 407 P HA 0.183 nan 4.420 nan 0.000 0.269 407 P C -0.689 176.639 177.300 0.046 0.000 1.209 407 P CA 0.063 63.168 63.100 0.008 0.000 0.776 407 P CB 0.412 31.890 31.700 -0.370 0.000 0.876 408 E N 2.403 122.665 120.200 0.104 0.000 2.081 408 E HA 0.223 4.622 4.350 0.081 0.000 0.281 408 E C -0.040 176.584 176.600 0.039 0.000 0.986 408 E CA -0.491 55.962 56.400 0.089 0.000 0.796 408 E CB 0.845 30.651 29.700 0.176 0.000 1.085 408 E HN 0.268 nan 8.360 nan 0.000 0.398 409 R N 1.696 122.201 120.500 0.008 0.000 2.560 409 R HA 0.276 4.664 4.340 0.081 0.000 0.270 409 R C -0.168 176.138 176.300 0.010 0.000 1.074 409 R CA -0.795 55.300 56.100 -0.008 0.000 1.140 409 R CB 0.595 30.886 30.300 -0.015 0.000 1.073 409 R HN 0.326 nan 8.270 nan 0.000 0.527 410 L N 1.687 122.908 121.223 -0.002 0.000 2.326 410 L HA 0.210 4.598 4.340 0.081 0.000 0.278 410 L C 0.171 177.046 176.870 0.010 0.000 1.092 410 L CA 0.044 54.891 54.840 0.011 0.000 0.810 410 L CB 0.873 42.912 42.059 -0.032 0.000 1.153 410 L HN 0.425 nan 8.230 nan 0.000 0.439 411 R N 3.692 124.210 120.500 0.029 0.000 2.325 411 R HA 0.355 4.744 4.340 0.081 0.000 0.323 411 R C -0.953 175.351 176.300 0.007 0.000 1.177 411 R CA 0.165 56.285 56.100 0.033 0.000 1.018 411 R CB -0.014 30.309 30.300 0.037 0.000 1.070 411 R HN 0.753 nan 8.270 nan 0.000 0.495 412 S N 1.586 117.270 115.700 -0.028 0.000 2.537 412 S HA 0.404 4.923 4.470 0.081 0.000 0.270 412 S C 0.424 174.945 174.600 -0.131 0.000 1.142 412 S CA -0.457 57.661 58.200 -0.136 0.000 0.870 412 S CB 1.708 64.686 63.200 -0.369 0.000 1.112 412 S HN 0.622 nan 8.310 nan 0.000 0.466 413 G N 2.150 110.915 108.800 -0.057 0.000 3.042 413 G HA2 0.192 4.201 3.960 0.081 0.000 0.212 413 G HA3 0.192 4.201 3.960 0.081 0.000 0.212 413 G C 0.775 175.623 174.900 -0.086 0.000 1.166 413 G CA 0.455 45.555 45.100 0.001 0.000 0.767 413 G HN 0.847 nan 8.290 nan 0.000 0.546 414 W N -1.713 119.391 121.300 -0.327 0.000 2.607 414 W HA 0.425 5.132 4.660 0.079 0.000 0.189 414 W C -0.979 175.348 176.519 -0.320 0.000 0.941 414 W CA -0.443 56.708 57.345 -0.324 0.000 1.190 414 W CB 0.072 29.382 29.460 -0.250 0.000 0.738 414 W HN -0.064 nan 8.180 nan 0.000 0.734 415 L N 4.109 124.656 121.223 -1.127 0.000 2.289 415 L HA 0.410 4.799 4.340 0.081 0.000 0.285 415 L C -0.242 176.303 176.870 -0.542 0.000 1.049 415 L CA -0.308 53.952 54.840 -0.967 0.000 0.804 415 L CB 1.216 42.512 42.059 -1.273 0.000 1.195 415 L HN -0.042 nan 8.230 nan 0.000 0.428 416 N N 3.426 121.913 118.700 -0.356 0.000 2.645 416 N HA 0.461 5.249 4.740 0.081 0.000 0.233 416 N C -0.504 174.901 175.510 -0.175 0.000 1.058 416 N CA -0.109 52.816 53.050 -0.207 0.000 0.942 416 N CB 0.689 39.098 38.487 -0.130 0.000 1.210 416 N HN 0.719 nan 8.380 nan 0.000 0.512 417 G N 2.177 110.879 108.800 -0.163 0.000 2.420 417 G HA2 0.592 4.601 3.960 0.081 0.000 0.331 417 G HA3 0.592 4.601 3.960 0.081 0.000 0.331 417 G C -0.783 174.065 174.900 -0.087 0.000 1.168 417 G CA -0.542 44.477 45.100 -0.136 0.000 0.936 417 G HN 0.444 nan 8.290 nan 0.000 0.479 418 I N 1.813 122.339 120.570 -0.073 0.000 2.355 418 I HA 0.271 4.490 4.170 0.081 0.000 0.288 418 I C 0.800 176.890 176.117 -0.044 0.000 0.999 418 I CA -0.664 60.606 61.300 -0.050 0.000 1.163 418 I CB 1.550 39.516 38.000 -0.056 0.000 1.316 418 I HN 0.646 nan 8.210 nan 0.000 0.454 419 K N 4.501 124.864 120.400 -0.061 0.000 2.031 419 K HA 0.047 4.416 4.320 0.081 0.000 0.205 419 K C 0.042 176.351 176.600 -0.485 0.000 1.049 419 K CA 1.019 57.168 56.287 -0.230 0.000 0.939 419 K CB 0.198 32.593 32.500 -0.175 0.000 0.717 419 K HN 0.553 nan 8.250 nan 0.000 0.438 420 H N -2.455 116.708 119.070 0.155 0.000 3.046 420 H HA 0.201 4.805 4.556 0.081 0.000 0.361 420 H C -1.762 173.741 175.328 0.293 0.000 1.235 420 H CA -0.817 55.348 56.048 0.195 0.000 1.146 420 H CB 1.644 31.491 29.762 0.142 0.000 1.859 420 H HN 0.067 nan 8.280 nan 0.000 0.548 421 W N 2.788 124.210 121.300 0.205 0.000 3.268 421 W HA 0.188 4.896 4.660 0.080 0.000 0.330 421 W C -1.371 175.210 176.519 0.103 0.000 1.074 421 W CA -0.477 56.937 57.345 0.115 0.000 1.263 421 W CB 1.168 30.672 29.460 0.074 0.000 1.250 421 W HN 0.357 nan 8.180 nan 0.000 0.425 422 Q N 3.777 123.554 119.800 -0.038 0.000 2.293 422 Q HA 0.495 4.884 4.340 0.081 0.000 0.263 422 Q C -0.608 175.088 176.000 -0.506 0.000 1.002 422 Q CA -0.115 55.569 55.803 -0.198 0.000 0.910 422 Q CB 1.832 30.506 28.738 -0.107 0.000 1.185 422 Q HN 0.337 nan 8.270 nan 0.000 0.401 423 V N 2.161 121.748 119.914 -0.545 0.000 2.876 423 V HA 0.242 4.411 4.120 0.081 0.000 0.312 423 V C -0.655 175.010 176.094 -0.714 0.000 1.085 423 V CA -0.982 60.880 62.300 -0.729 0.000 0.945 423 V CB 2.452 33.777 31.823 -0.830 0.000 1.017 423 V HN 0.620 nan 8.190 nan 0.000 0.428 424 D N 1.390 121.461 120.400 -0.548 0.000 2.373 424 D HA 0.345 5.034 4.640 0.081 0.000 0.227 424 D C 0.087 176.181 176.300 -0.343 0.000 1.091 424 D CA -0.217 53.538 54.000 -0.410 0.000 0.840 424 D CB 1.136 41.810 40.800 -0.209 0.000 1.060 424 D HN 0.426 nan 8.370 nan 0.000 0.502 425 Y N 1.461 121.753 120.300 -0.013 0.000 2.457 425 Y HA -0.003 4.596 4.550 0.082 0.000 0.292 425 Y C 1.874 177.800 175.900 0.043 0.000 1.125 425 Y CA 0.590 58.707 58.100 0.028 0.000 1.254 425 Y CB -0.690 37.796 38.460 0.043 0.000 1.012 425 Y HN 0.363 nan 8.280 nan 0.000 0.555 426 T N 0.000 114.637 114.554 0.138 0.000 3.816 426 T HA 0.000 4.399 4.350 0.081 0.000 0.228 426 T CA 0.000 62.158 62.100 0.096 0.000 1.349 426 T CB 0.000 68.907 68.868 0.065 0.000 0.612 426 T HN 0.000 nan 8.240 nan 0.000 0.658