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 2z0l_1_H DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.743 176.600 0.238 0.000 1.382 2 E CA 0.000 56.509 56.400 0.182 0.000 0.976 2 E CB 0.000 29.771 29.700 0.119 0.000 0.812 3 T N 3.283 117.945 114.554 0.181 0.000 2.738 3 T HA 0.081 4.431 4.350 -0.000 0.000 0.293 3 T C 1.395 176.159 174.700 0.106 0.000 0.913 3 T CA 0.592 62.728 62.100 0.061 0.000 1.103 3 T CB 0.741 69.634 68.868 0.041 0.000 0.880 3 T HN 0.595 nan 8.240 nan 0.000 0.526 4 T N 1.390 115.972 114.554 0.047 0.000 2.781 4 T HA 0.026 4.376 4.350 -0.000 0.000 0.252 4 T C 0.612 175.252 174.700 -0.101 0.000 1.039 4 T CA 0.300 62.425 62.100 0.041 0.000 1.147 4 T CB 0.124 69.023 68.868 0.052 0.000 0.865 4 T HN 0.621 nan 8.240 nan 0.000 0.423 5 Q N 0.212 119.915 119.800 -0.162 0.000 2.416 5 Q HA 0.584 4.924 4.340 -0.000 0.000 0.281 5 Q C -1.795 174.018 176.000 -0.311 0.000 1.067 5 Q CA -0.759 54.766 55.803 -0.462 0.000 0.809 5 Q CB 1.761 30.106 28.738 -0.656 0.000 1.418 5 Q HN 0.135 nan 8.270 nan 0.000 0.411 6 T N 1.736 115.970 114.554 -0.533 0.000 2.848 6 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 6 T C -1.201 173.375 174.700 -0.207 0.000 0.995 6 T CA -0.523 61.414 62.100 -0.271 0.000 0.970 6 T CB 0.989 69.733 68.868 -0.207 0.000 0.976 6 T HN 0.469 nan 8.240 nan 0.000 0.441 7 L N 3.528 124.760 121.223 0.015 0.000 2.404 7 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 7 L C -0.529 176.282 176.870 -0.099 0.000 0.980 7 L CA -0.441 54.452 54.840 0.088 0.000 0.836 7 L CB 1.250 43.485 42.059 0.292 0.000 1.238 7 L HN 0.506 nan 8.230 nan 0.000 0.408 8 R N 4.053 124.457 120.500 -0.160 0.000 2.437 8 R HA 0.543 4.883 4.340 -0.000 0.000 0.310 8 R C -1.296 174.864 176.300 -0.233 0.000 0.955 8 R CA -0.535 55.483 56.100 -0.136 0.000 0.851 8 R CB 1.013 31.287 30.300 -0.042 0.000 1.161 8 R HN 0.494 nan 8.270 nan 0.000 0.446 9 F N 2.206 122.175 119.950 0.031 0.000 2.370 9 F HA 0.348 4.875 4.527 -0.000 0.000 0.324 9 F C 0.979 176.786 175.800 0.012 0.000 1.116 9 F CA -0.248 57.765 58.000 0.022 0.000 1.123 9 F CB 0.939 39.937 39.000 -0.003 0.000 1.238 9 F HN 0.218 nan 8.300 nan 0.000 0.536 10 K N 0.375 120.915 120.400 0.234 0.000 2.219 10 K HA 0.167 4.487 4.320 -0.000 0.000 0.258 10 K C -0.199 176.464 176.600 0.106 0.000 1.008 10 K CA -0.378 55.986 56.287 0.129 0.000 0.928 10 K CB 0.385 32.950 32.500 0.109 0.000 0.983 10 K HN 0.548 nan 8.250 nan 0.000 0.484 11 T N 4.158 118.750 114.554 0.064 0.000 2.866 11 T HA -0.053 4.297 4.350 -0.000 0.000 0.293 11 T C 0.447 175.168 174.700 0.034 0.000 1.005 11 T CA 0.299 62.423 62.100 0.040 0.000 1.162 11 T CB 0.096 68.982 68.868 0.030 0.000 0.968 11 T HN 0.511 nan 8.240 nan 0.000 0.530 12 K N 0.255 120.663 120.400 0.014 0.000 3.274 12 K HA -0.299 4.021 4.320 -0.000 0.000 0.305 12 K C 1.551 178.161 176.600 0.017 0.000 1.225 12 K CA 0.943 57.234 56.287 0.007 0.000 0.904 12 K CB -1.857 30.653 32.500 0.016 0.000 1.227 12 K HN 0.819 nan 8.250 nan 0.000 0.453 13 A N 0.795 123.634 122.820 0.032 0.000 1.841 13 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 13 A C 2.221 179.810 177.584 0.009 0.000 1.199 13 A CA 1.798 53.863 52.037 0.047 0.000 0.621 13 A CB -0.430 18.638 19.000 0.113 0.000 0.835 13 A HN 0.293 nan 8.150 nan 0.000 0.445 14 L N -0.742 120.429 121.223 -0.087 0.000 2.275 14 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 14 L C 2.964 179.863 176.870 0.049 0.000 1.119 14 L CA 0.647 55.433 54.840 -0.090 0.000 0.790 14 L CB -0.629 41.162 42.059 -0.447 0.000 0.919 14 L HN 0.468 nan 8.230 nan 0.000 0.443 15 A N 0.672 123.494 122.820 0.004 0.000 1.902 15 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 15 A C 2.290 179.920 177.584 0.078 0.000 1.181 15 A CA 1.861 53.920 52.037 0.036 0.000 0.623 15 A CB -0.919 18.086 19.000 0.009 0.000 0.818 15 A HN 0.329 nan 8.150 nan 0.000 0.443 16 V N -2.315 117.640 119.914 0.069 0.000 3.026 16 V HA -0.071 4.049 4.120 -0.000 0.000 0.265 16 V C 1.694 177.844 176.094 0.094 0.000 1.121 16 V CA 1.777 64.118 62.300 0.069 0.000 1.142 16 V CB -0.878 30.976 31.823 0.051 0.000 0.730 16 V HN 0.447 nan 8.190 nan 0.000 0.503 17 L N 0.077 121.388 121.223 0.147 0.000 2.607 17 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 17 L C 2.587 179.602 176.870 0.240 0.000 1.123 17 L CA 0.765 55.723 54.840 0.196 0.000 0.890 17 L CB -0.190 42.027 42.059 0.264 0.000 1.103 17 L HN 0.386 nan 8.230 nan 0.000 0.468 18 S N 1.092 116.912 115.700 0.200 0.000 2.378 18 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 18 S C 1.996 176.701 174.600 0.175 0.000 1.052 18 S CA 1.928 60.237 58.200 0.182 0.000 1.084 18 S CB 0.034 63.308 63.200 0.123 0.000 0.950 18 S HN 0.421 nan 8.310 nan 0.000 0.440 19 K N -0.423 120.060 120.400 0.139 0.000 2.155 19 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 19 K C 2.380 179.068 176.600 0.146 0.000 1.052 19 K CA 1.170 57.532 56.287 0.124 0.000 0.948 19 K CB -0.322 32.231 32.500 0.089 0.000 0.728 19 K HN 0.443 nan 8.250 nan 0.000 0.448 20 C N 0.021 119.422 119.300 0.169 0.000 2.429 20 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 20 C C 2.426 177.547 174.990 0.217 0.000 1.262 20 C CA 0.315 59.460 59.018 0.212 0.000 1.733 20 C CB -0.741 27.144 27.740 0.241 0.000 2.010 20 C HN 0.461 nan 8.230 nan 0.000 0.483 21 Y N 2.252 122.546 120.300 -0.010 0.000 2.089 21 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 21 Y C 2.222 178.005 175.900 -0.195 0.000 1.139 21 Y CA 2.121 59.957 58.100 -0.440 0.000 1.123 21 Y CB -0.509 37.682 38.460 -0.449 0.000 0.980 21 Y HN 0.285 nan 8.280 nan 0.000 0.493 22 D N -0.851 119.634 120.400 0.140 0.000 2.170 22 D HA -0.293 4.347 4.640 -0.000 0.000 0.193 22 D C 2.176 178.471 176.300 -0.009 0.000 1.004 22 D CA 1.958 56.011 54.000 0.088 0.000 0.860 22 D CB -0.714 40.150 40.800 0.106 0.000 0.931 22 D HN 0.543 nan 8.370 nan 0.000 0.448 23 H N 0.098 119.132 119.070 -0.060 0.000 2.387 23 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 23 H C 1.275 176.541 175.328 -0.102 0.000 1.090 23 H CA 1.676 57.691 56.048 -0.056 0.000 1.332 23 H CB 0.236 29.988 29.762 -0.016 0.000 1.386 23 H HN 0.117 nan 8.280 nan 0.000 0.516 24 A N 0.910 123.662 122.820 -0.114 0.000 2.390 24 A HA 0.037 4.357 4.320 -0.000 0.000 0.232 24 A C 2.277 179.622 177.584 -0.399 0.000 1.233 24 A CA 0.190 52.109 52.037 -0.196 0.000 0.907 24 A CB -0.121 18.782 19.000 -0.161 0.000 0.967 24 A HN 0.665 nan 8.150 nan 0.000 0.512 25 Q N -0.640 118.868 119.800 -0.487 0.000 2.135 25 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 25 Q C 1.483 177.342 176.000 -0.235 0.000 0.981 25 Q CA 2.168 57.701 55.803 -0.450 0.000 0.856 25 Q CB -1.161 27.484 28.738 -0.155 0.000 0.902 25 Q HN 0.296 nan 8.270 nan 0.000 0.425 26 T N 0.578 115.004 114.554 -0.214 0.000 2.759 26 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 26 T C 1.473 176.020 174.700 -0.255 0.000 1.042 26 T CA 1.537 63.499 62.100 -0.230 0.000 1.140 26 T CB -0.282 68.406 68.868 -0.301 0.000 0.864 26 T HN 0.461 nan 8.240 nan 0.000 0.455 27 H N 0.244 119.222 119.070 -0.153 0.000 2.448 27 H HA 0.217 4.773 4.556 -0.000 0.000 0.292 27 H C 2.181 177.434 175.328 -0.125 0.000 1.035 27 H CA 0.771 56.746 56.048 -0.122 0.000 1.349 27 H CB -0.063 29.627 29.762 -0.119 0.000 1.425 27 H HN 0.322 nan 8.280 nan 0.000 0.539 28 L N 0.447 121.620 121.223 -0.084 0.000 2.270 28 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 28 L C 2.548 179.400 176.870 -0.030 0.000 1.104 28 L CA 0.389 55.164 54.840 -0.108 0.000 0.804 28 L CB -0.198 41.669 42.059 -0.320 0.000 0.937 28 L HN 0.090 nan 8.230 nan 0.000 0.450 29 K N 1.058 121.439 120.400 -0.032 0.000 2.107 29 K HA -0.210 4.110 4.320 -0.000 0.000 0.211 29 K C 1.663 178.277 176.600 0.023 0.000 1.049 29 K CA 1.729 58.026 56.287 0.017 0.000 0.927 29 K CB -0.226 32.270 32.500 -0.006 0.000 0.714 29 K HN 0.386 nan 8.250 nan 0.000 0.452 30 G N -0.711 108.096 108.800 0.013 0.000 3.189 30 G HA2 0.182 4.142 3.960 -0.000 0.000 0.225 30 G HA3 0.182 4.142 3.960 -0.000 0.000 0.225 30 G C 0.491 175.408 174.900 0.029 0.000 1.159 30 G CA 0.195 45.309 45.100 0.023 0.000 0.763 30 G HN 0.430 nan 8.290 nan 0.000 0.549 31 G N -0.203 108.612 108.800 0.026 0.000 2.829 31 G HA2 0.550 4.510 3.960 -0.000 0.000 0.173 31 G HA3 0.550 4.510 3.960 -0.000 0.000 0.173 31 G C -0.379 174.527 174.900 0.011 0.000 1.476 31 G CA 0.457 45.569 45.100 0.021 0.000 1.072 31 G HN 0.916 nan 8.290 nan 0.000 0.577 32 V N -2.620 117.286 119.914 -0.013 0.000 3.114 32 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 32 V C -1.100 174.913 176.094 -0.135 0.000 1.168 32 V CA -1.119 61.138 62.300 -0.073 0.000 1.015 32 V CB 1.736 33.519 31.823 -0.066 0.000 1.050 32 V HN 0.520 nan 8.190 nan 0.000 0.433 33 L N 3.636 124.644 121.223 -0.357 0.000 2.296 33 L HA 0.737 5.077 4.340 -0.000 0.000 0.286 33 L C -0.167 176.402 176.870 -0.502 0.000 1.023 33 L CA -0.252 54.342 54.840 -0.410 0.000 0.812 33 L CB 1.601 43.290 42.059 -0.617 0.000 1.223 33 L HN 0.971 nan 8.230 nan 0.000 0.421 34 Q N 2.458 122.157 119.800 -0.170 0.000 2.389 34 Q HA 0.702 5.042 4.340 -0.000 0.000 0.277 34 Q C -1.675 174.346 176.000 0.034 0.000 1.082 34 Q CA -1.009 54.751 55.803 -0.072 0.000 0.810 34 Q CB 2.736 31.436 28.738 -0.063 0.000 1.374 34 Q HN 0.296 nan 8.270 nan 0.000 0.422 35 V N 2.742 122.689 119.914 0.055 0.000 2.347 35 V HA 0.254 4.374 4.120 -0.000 0.000 0.280 35 V C -0.296 175.758 176.094 -0.067 0.000 1.021 35 V CA -0.835 61.485 62.300 0.034 0.000 0.847 35 V CB 1.173 33.039 31.823 0.072 0.000 0.990 35 V HN 0.812 nan 8.190 nan 0.000 0.444 36 N N 4.256 122.905 118.700 -0.085 0.000 2.411 36 N HA 0.184 4.924 4.740 -0.000 0.000 0.259 36 N C 0.331 175.714 175.510 -0.213 0.000 1.103 36 N CA -0.193 52.793 53.050 -0.107 0.000 0.954 36 N CB 1.587 40.029 38.487 -0.075 0.000 1.085 36 N HN 0.496 nan 8.380 nan 0.000 0.485 37 L N 4.251 125.374 121.223 -0.166 0.000 2.375 37 L HA 0.160 4.500 4.340 -0.000 0.000 0.215 37 L C 2.106 178.860 176.870 -0.193 0.000 1.108 37 L CA 0.520 55.244 54.840 -0.194 0.000 0.830 37 L CB -0.197 41.846 42.059 -0.027 0.000 0.959 37 L HN 0.574 nan 8.230 nan 0.000 0.457 38 L N -1.219 119.919 121.223 -0.141 0.000 2.083 38 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 38 L C 2.430 179.078 176.870 -0.370 0.000 1.083 38 L CA 0.931 55.699 54.840 -0.120 0.000 0.752 38 L CB -0.598 41.473 42.059 0.020 0.000 0.899 38 L HN 0.202 nan 8.230 nan 0.000 0.433 39 S N -0.466 114.878 115.700 -0.595 0.000 2.440 39 S HA -0.160 4.310 4.470 -0.000 0.000 0.240 39 S C 2.076 176.184 174.600 -0.819 0.000 1.014 39 S CA 1.051 58.548 58.200 -1.171 0.000 0.980 39 S CB -0.362 62.431 63.200 -0.680 0.000 0.775 39 S HN 0.200 nan 8.310 nan 0.000 0.499 40 V N 3.368 122.966 119.914 -0.527 0.000 2.317 40 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 40 V C 2.152 178.093 176.094 -0.255 0.000 1.065 40 V CA 2.259 64.323 62.300 -0.392 0.000 1.049 40 V CB -1.080 30.578 31.823 -0.275 0.000 0.651 40 V HN 0.681 nan 8.190 nan 0.000 0.450 41 N N 0.521 119.097 118.700 -0.207 0.000 2.220 41 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 41 N C 1.472 176.969 175.510 -0.021 0.000 1.023 41 N CA 1.456 54.462 53.050 -0.075 0.000 0.856 41 N CB -0.840 37.645 38.487 -0.003 0.000 0.997 41 N HN 0.713 nan 8.380 nan 0.000 0.429 42 Y N -0.964 119.316 120.300 -0.034 0.000 2.871 42 Y HA 0.670 5.220 4.550 0.000 0.000 0.378 42 Y C 1.111 176.992 175.900 -0.031 0.000 1.069 42 Y CA -0.678 57.407 58.100 -0.024 0.000 1.662 42 Y CB -0.304 38.147 38.460 -0.015 0.000 1.561 42 Y HN 0.220 nan 8.280 nan 0.000 0.483 43 G N -1.637 107.144 108.800 -0.031 0.000 3.898 43 G HA2 0.311 4.271 3.960 -0.000 0.000 0.196 43 G HA3 0.311 4.271 3.960 -0.000 0.000 0.196 43 G C 0.335 175.160 174.900 -0.124 0.000 1.322 43 G CA -0.210 44.865 45.100 -0.041 0.000 0.942 43 G HN 1.356 nan 8.290 nan 0.000 0.400 44 G N -0.551 108.098 108.800 -0.251 0.000 2.369 44 G HA2 0.485 4.445 3.960 -0.000 0.000 0.295 44 G HA3 0.485 4.445 3.960 -0.000 0.000 0.295 44 G C -3.470 171.165 174.900 -0.442 0.000 1.298 44 G CA 0.069 44.987 45.100 -0.304 0.000 0.940 44 G HN 0.528 nan 8.290 nan 0.000 0.536 45 P HA 0.455 nan 4.420 nan 0.000 0.271 45 P C -0.589 176.510 177.300 -0.335 0.000 1.216 45 P CA 0.065 62.743 63.100 -0.704 0.000 0.771 45 P CB 0.504 31.517 31.700 -1.145 0.000 0.864 46 R N 2.372 122.729 120.500 -0.238 0.000 2.388 46 R HA 0.444 4.784 4.340 -0.000 0.000 0.314 46 R C -0.753 175.570 176.300 0.039 0.000 0.959 46 R CA -1.056 55.011 56.100 -0.056 0.000 0.851 46 R CB 1.132 31.403 30.300 -0.049 0.000 1.168 46 R HN 0.370 nan 8.270 nan 0.000 0.472 47 L N 2.516 123.847 121.223 0.181 0.000 2.350 47 L HA 0.724 5.064 4.340 -0.000 0.000 0.275 47 L C -0.731 176.284 176.870 0.241 0.000 1.099 47 L CA 0.115 55.115 54.840 0.267 0.000 0.808 47 L CB 1.358 43.695 42.059 0.465 0.000 1.149 47 L HN 0.799 nan 8.230 nan 0.000 0.442 48 A N 3.933 126.879 122.820 0.210 0.000 2.574 48 A HA 0.866 5.186 4.320 -0.000 0.000 0.297 48 A C -1.344 176.356 177.584 0.194 0.000 1.062 48 A CA -0.225 51.940 52.037 0.212 0.000 0.686 48 A CB 1.197 20.268 19.000 0.119 0.000 1.285 48 A HN 1.259 nan 8.150 nan 0.000 0.403 49 A N 0.862 123.833 122.820 0.251 0.000 2.258 49 A HA 0.649 4.969 4.320 -0.000 0.000 0.316 49 A C -0.262 177.385 177.584 0.105 0.000 1.279 49 A CA -0.281 51.855 52.037 0.166 0.000 0.876 49 A CB 0.459 19.573 19.000 0.191 0.000 1.170 49 A HN 2.202 nan 8.150 nan 0.000 0.520 50 V N 2.206 122.150 119.914 0.050 0.000 2.581 50 V HA 0.966 5.086 4.120 -0.000 0.000 0.303 50 V C -0.073 176.034 176.094 0.023 0.000 1.041 50 V CA 0.374 62.695 62.300 0.036 0.000 0.907 50 V CB 1.294 33.136 31.823 0.031 0.000 0.994 50 V HN 1.901 nan 8.190 nan 0.000 0.442 51 A N 4.685 127.518 122.820 0.022 0.000 2.557 51 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 51 A C -0.934 176.668 177.584 0.031 0.000 1.139 51 A CA -0.979 51.074 52.037 0.027 0.000 0.665 51 A CB 1.168 20.181 19.000 0.023 0.000 1.285 51 A HN 0.805 nan 8.150 nan 0.000 0.433 52 N N -0.160 118.568 118.700 0.046 0.000 2.434 52 N HA 0.666 5.406 4.740 -0.000 0.000 0.266 52 N C -0.428 175.096 175.510 0.024 0.000 1.223 52 N CA 0.511 53.591 53.050 0.049 0.000 0.972 52 N CB 1.587 40.113 38.487 0.066 0.000 1.207 52 N HN 1.232 nan 8.380 nan 0.000 0.525 53 A N -0.245 122.570 122.820 -0.008 0.000 2.550 53 A HA 0.617 4.937 4.320 -0.000 0.000 0.282 53 A C 0.356 177.916 177.584 -0.040 0.000 1.071 53 A CA 0.058 52.042 52.037 -0.089 0.000 0.838 53 A CB 0.221 19.077 19.000 -0.239 0.000 1.361 53 A HN 0.934 nan 8.150 nan 0.000 0.408 54 G N 1.374 110.181 108.800 0.011 0.000 2.698 54 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.233 54 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.233 54 G C 0.767 175.678 174.900 0.018 0.000 1.352 54 G CA 0.410 45.512 45.100 0.003 0.000 0.879 54 G HN 1.459 nan 8.290 nan 0.000 0.567 55 T N 0.472 115.027 114.554 0.000 0.000 2.995 55 T HA 0.409 4.759 4.350 -0.000 0.000 0.269 55 T C 1.190 175.945 174.700 0.092 0.000 1.091 55 T CA 2.210 64.333 62.100 0.038 0.000 1.128 55 T CB 0.026 68.907 68.868 0.022 0.000 0.891 55 T HN 1.977 nan 8.240 nan 0.000 0.492 56 A N 0.839 123.709 122.820 0.083 0.000 3.307 56 A HA 0.651 4.971 4.320 -0.000 0.000 0.289 56 A C 0.100 177.773 177.584 0.148 0.000 1.138 56 A CA -0.402 51.767 52.037 0.220 0.000 0.860 56 A CB 0.341 19.499 19.000 0.263 0.000 1.318 56 A HN 0.378 nan 8.150 nan 0.000 0.551 57 G N -0.088 108.768 108.800 0.094 0.000 2.746 57 G HA2 0.607 4.567 3.960 -0.000 0.000 0.297 57 G HA3 0.607 4.567 3.960 -0.000 0.000 0.297 57 G C -1.820 173.054 174.900 -0.044 0.000 1.426 57 G CA -0.577 44.453 45.100 -0.116 0.000 0.989 57 G HN 0.987 nan 8.290 nan 0.000 0.520 58 L N 2.781 123.903 121.223 -0.169 0.000 2.345 58 L HA 0.620 4.960 4.340 -0.000 0.000 0.274 58 L C -0.343 176.478 176.870 -0.082 0.000 0.999 58 L CA -0.768 54.053 54.840 -0.031 0.000 0.849 58 L CB 0.881 42.993 42.059 0.088 0.000 1.220 58 L HN 0.461 nan 8.230 nan 0.000 0.422 59 I N 3.201 123.737 120.570 -0.057 0.000 2.496 59 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 59 I C 0.394 176.505 176.117 -0.010 0.000 1.080 59 I CA -0.012 61.253 61.300 -0.058 0.000 1.404 59 I CB 1.237 39.198 38.000 -0.064 0.000 1.403 59 I HN 0.639 nan 8.210 nan 0.000 0.539 60 S N 6.871 122.567 115.700 -0.006 0.000 2.745 60 S HA 0.376 4.846 4.470 -0.000 0.000 0.283 60 S C -0.838 173.789 174.600 0.045 0.000 1.170 60 S CA -0.537 57.678 58.200 0.026 0.000 1.119 60 S CB 0.268 63.467 63.200 -0.002 0.000 1.035 60 S HN 0.424 nan 8.310 nan 0.000 0.483 61 F N 4.472 124.380 119.950 -0.071 0.000 2.351 61 F HA 0.469 4.996 4.527 -0.000 0.000 0.362 61 F C 0.347 176.116 175.800 -0.051 0.000 1.131 61 F CA -0.262 57.677 58.000 -0.101 0.000 1.187 61 F CB 0.279 39.179 39.000 -0.167 0.000 1.434 61 F HN 0.537 nan 8.300 nan 0.000 0.553 62 E N 3.649 123.730 120.200 -0.197 0.000 2.204 62 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 62 E C -1.156 175.366 176.600 -0.131 0.000 0.974 62 E CA -0.910 55.442 56.400 -0.081 0.000 0.815 62 E CB 2.214 31.891 29.700 -0.039 0.000 1.119 62 E HN 0.292 nan 8.360 nan 0.000 0.393 63 V N 3.415 123.354 119.914 0.042 0.000 2.370 63 V HA 0.103 4.223 4.120 -0.000 0.000 0.279 63 V C 0.209 176.352 176.094 0.082 0.000 1.029 63 V CA -0.619 61.728 62.300 0.079 0.000 0.870 63 V CB 1.121 33.071 31.823 0.212 0.000 0.984 63 V HN 0.752 nan 8.190 nan 0.000 0.451 64 S N 5.312 121.037 115.700 0.041 0.000 2.572 64 S HA 0.207 4.677 4.470 -0.000 0.000 0.279 64 S C -1.705 172.936 174.600 0.069 0.000 1.341 64 S CA -0.879 57.345 58.200 0.039 0.000 1.043 64 S CB 0.726 63.937 63.200 0.018 0.000 0.887 64 S HN 0.559 nan 8.310 nan 0.000 0.516 65 P HA -0.168 nan 4.420 nan 0.000 0.219 65 P C 0.871 178.188 177.300 0.030 0.000 1.144 65 P CA 1.388 64.489 63.100 0.002 0.000 0.806 65 P CB -0.127 31.545 31.700 -0.047 0.000 0.771 66 D N -1.080 119.347 120.400 0.045 0.000 2.347 66 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 66 D C 1.525 177.876 176.300 0.084 0.000 0.976 66 D CA 0.707 54.737 54.000 0.051 0.000 0.884 66 D CB -0.485 40.339 40.800 0.040 0.000 0.915 66 D HN 0.151 nan 8.370 nan 0.000 0.526 67 A N 0.737 123.638 122.820 0.135 0.000 2.072 67 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 67 A C 1.253 179.020 177.584 0.305 0.000 1.156 67 A CA -0.007 52.158 52.037 0.214 0.000 0.701 67 A CB 0.035 19.184 19.000 0.247 0.000 0.816 67 A HN 0.129 nan 8.150 nan 0.000 0.458 68 V N -0.105 119.922 119.914 0.187 0.000 2.583 68 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 68 V C 1.408 177.508 176.094 0.010 0.000 1.051 68 V CA 0.326 62.623 62.300 -0.004 0.000 1.010 68 V CB 1.151 32.868 31.823 -0.177 0.000 0.988 68 V HN 0.412 nan 8.190 nan 0.000 0.478 69 A N 3.688 126.501 122.820 -0.011 0.000 1.956 69 A HA 0.234 4.554 4.320 -0.000 0.000 0.212 69 A C 0.804 178.394 177.584 0.009 0.000 1.188 69 A CA 0.537 52.583 52.037 0.015 0.000 0.675 69 A CB 0.163 19.180 19.000 0.027 0.000 0.845 69 A HN 0.798 nan 8.150 nan 0.000 0.455 70 E N -1.491 118.704 120.200 -0.009 0.000 2.352 70 E HA 0.379 4.729 4.350 -0.000 0.000 0.280 70 E C -2.133 174.516 176.600 0.081 0.000 0.930 70 E CA -0.767 55.648 56.400 0.027 0.000 0.765 70 E CB 1.487 31.189 29.700 0.003 0.000 1.219 70 E HN 0.410 nan 8.360 nan 0.000 0.434 71 W N 5.328 126.563 121.300 -0.108 0.000 2.957 71 W HA 0.438 5.098 4.660 -0.000 0.000 0.336 71 W C -1.870 174.579 176.519 -0.117 0.000 1.087 71 W CA -0.379 56.893 57.345 -0.123 0.000 1.235 71 W CB 1.909 31.294 29.460 -0.126 0.000 1.399 71 W HN 0.577 nan 8.180 nan 0.000 0.480 72 Q N 4.464 123.644 119.800 -1.033 0.000 2.274 72 Q HA 0.172 4.512 4.340 -0.000 0.000 0.268 72 Q C -0.758 174.421 176.000 -1.368 0.000 1.015 72 Q CA -0.601 54.623 55.803 -0.964 0.000 0.775 72 Q CB 2.442 30.846 28.738 -0.557 0.000 1.256 72 Q HN 0.294 nan 8.270 nan 0.000 0.442 73 N N 1.663 119.783 118.700 -0.967 0.000 2.444 73 N HA 0.161 4.901 4.740 -0.000 0.000 0.262 73 N C -0.544 174.725 175.510 -0.401 0.000 0.974 73 N CA -0.114 52.549 53.050 -0.646 0.000 0.933 73 N CB 0.690 39.066 38.487 -0.185 0.000 1.137 73 N HN 0.613 nan 8.380 nan 0.000 0.498 74 H N 1.469 120.432 119.070 -0.178 0.000 2.505 74 H HA 0.250 4.806 4.556 -0.000 0.000 0.289 74 H C -0.123 175.169 175.328 -0.061 0.000 1.052 74 H CA 0.048 56.033 56.048 -0.106 0.000 1.156 74 H CB 0.701 30.404 29.762 -0.100 0.000 1.507 74 H HN 0.486 nan 8.280 nan 0.000 0.548 75 Q N 0.380 120.194 119.800 0.024 0.000 2.297 75 Q HA 0.289 4.629 4.340 -0.000 0.000 0.268 75 Q C 0.106 176.118 176.000 0.021 0.000 1.045 75 Q CA -0.738 55.079 55.803 0.025 0.000 0.861 75 Q CB 2.667 31.413 28.738 0.013 0.000 1.344 75 Q HN 0.100 nan 8.270 nan 0.000 0.452 76 S N 1.903 117.614 115.700 0.019 0.000 2.552 76 S HA 0.036 4.506 4.470 -0.000 0.000 0.289 76 S C -1.355 173.257 174.600 0.019 0.000 1.304 76 S CA -1.043 57.167 58.200 0.017 0.000 1.063 76 S CB 0.430 63.637 63.200 0.011 0.000 0.848 76 S HN 0.453 nan 8.310 nan 0.000 0.499 77 P HA -0.147 nan 4.420 nan 0.000 0.218 77 P C 0.451 177.764 177.300 0.021 0.000 1.146 77 P CA 1.450 64.565 63.100 0.026 0.000 0.813 77 P CB 0.067 31.782 31.700 0.026 0.000 0.778 78 E N -0.860 119.349 120.200 0.014 0.000 2.447 78 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 78 E C 1.986 178.586 176.600 0.001 0.000 1.028 78 E CA 0.080 56.486 56.400 0.009 0.000 0.876 78 E CB -0.018 29.686 29.700 0.006 0.000 0.885 78 E HN 0.271 nan 8.360 nan 0.000 0.500 79 E N 0.520 120.721 120.200 0.001 0.000 2.415 79 E HA 0.130 4.480 4.350 -0.000 0.000 0.197 79 E C 0.173 176.766 176.600 -0.011 0.000 1.007 79 E CA -0.097 56.297 56.400 -0.010 0.000 0.890 79 E CB 0.532 30.228 29.700 -0.007 0.000 0.891 79 E HN 0.105 nan 8.360 nan 0.000 0.496 80 A N 3.064 125.888 122.820 0.007 0.000 2.371 80 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 80 A C -2.147 175.455 177.584 0.030 0.000 1.089 80 A CA -1.039 51.011 52.037 0.022 0.000 0.794 80 A CB 0.111 19.135 19.000 0.041 0.000 1.029 80 A HN -0.022 nan 8.150 nan 0.000 0.488 81 P HA 0.376 nan 4.420 nan 0.000 0.278 81 P C 0.617 177.973 177.300 0.094 0.000 1.266 81 P CA 0.153 63.315 63.100 0.102 0.000 0.807 81 P CB 1.440 33.303 31.700 0.271 0.000 1.094 82 A N 1.029 123.906 122.820 0.096 0.000 1.898 82 A HA 0.293 4.613 4.320 -0.000 0.000 0.216 82 A C 1.120 178.723 177.584 0.032 0.000 1.181 82 A CA 1.877 53.949 52.037 0.058 0.000 0.620 82 A CB -0.935 18.101 19.000 0.061 0.000 0.819 82 A HN 0.843 nan 8.150 nan 0.000 0.442 83 A N -1.909 120.940 122.820 0.049 0.000 2.612 83 A HA 0.557 4.877 4.320 -0.000 0.000 0.293 83 A C -0.819 176.710 177.584 -0.093 0.000 1.075 83 A CA 0.084 52.106 52.037 -0.025 0.000 0.680 83 A CB 0.730 19.711 19.000 -0.032 0.000 1.279 83 A HN 1.363 nan 8.150 nan 0.000 0.411 84 V N -0.399 119.402 119.914 -0.188 0.000 2.604 84 V HA 0.958 5.078 4.120 -0.000 0.000 0.305 84 V C -0.256 175.762 176.094 -0.127 0.000 1.043 84 V CA -0.099 62.004 62.300 -0.328 0.000 0.888 84 V CB 1.053 32.652 31.823 -0.373 0.000 0.995 84 V HN 1.650 nan 8.190 nan 0.000 0.429 85 S N 3.967 119.587 115.700 -0.133 0.000 2.540 85 S HA 0.910 5.380 4.470 -0.000 0.000 0.275 85 S C -0.935 173.766 174.600 0.167 0.000 1.123 85 S CA -0.758 57.444 58.200 0.003 0.000 0.907 85 S CB 1.631 64.772 63.200 -0.097 0.000 1.081 85 S HN 1.401 nan 8.310 nan 0.000 0.476 86 F N -0.490 119.504 119.950 0.073 0.000 2.593 86 F HA 0.797 5.324 4.527 0.000 0.000 0.320 86 F C 0.057 175.908 175.800 0.085 0.000 1.060 86 F CA -1.546 56.507 58.000 0.087 0.000 0.940 86 F CB 1.347 40.424 39.000 0.129 0.000 1.268 86 F HN 0.798 nan 8.300 nan 0.000 0.475 87 R N 1.215 121.837 120.500 0.204 0.000 2.539 87 R HA 0.265 4.605 4.340 -0.000 0.000 0.275 87 R C -0.011 176.356 176.300 0.113 0.000 1.077 87 R CA -0.416 55.744 56.100 0.100 0.000 1.097 87 R CB 0.616 30.984 30.300 0.113 0.000 1.018 87 R HN 0.831 nan 8.270 nan 0.000 0.483 88 N N 1.378 120.103 118.700 0.042 0.000 2.025 88 N HA -0.169 4.571 4.740 -0.000 0.000 0.194 88 N C 0.198 175.763 175.510 0.090 0.000 1.044 88 N CA 1.079 54.166 53.050 0.061 0.000 0.851 88 N CB -0.207 38.316 38.487 0.060 0.000 1.036 88 N HN 0.577 nan 8.380 nan 0.000 0.422 89 L N 1.728 122.999 121.223 0.079 0.000 2.433 89 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 89 L C -0.151 176.777 176.870 0.097 0.000 1.120 89 L CA -0.480 54.401 54.840 0.068 0.000 0.879 89 L CB -0.587 41.505 42.059 0.054 0.000 1.232 89 L HN 0.217 nan 8.230 nan 0.000 0.454 90 A N 4.824 127.698 122.820 0.090 0.000 2.520 90 A HA 0.006 4.326 4.320 -0.000 0.000 0.235 90 A C -0.387 177.276 177.584 0.132 0.000 1.065 90 A CA -0.144 51.969 52.037 0.127 0.000 0.764 90 A CB -0.330 18.713 19.000 0.072 0.000 1.002 90 A HN 0.707 nan 8.150 nan 0.000 0.502 91 Y N 1.855 122.205 120.300 0.084 0.000 2.717 91 Y HA 0.324 4.874 4.550 -0.000 0.000 0.330 91 Y C 1.447 177.385 175.900 0.062 0.000 1.217 91 Y CA 1.212 59.356 58.100 0.073 0.000 1.506 91 Y CB 0.101 38.609 38.460 0.080 0.000 1.268 91 Y HN 1.593 nan 8.280 nan 0.000 0.561 92 G N 4.497 112.816 108.800 -0.803 0.000 2.779 92 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.230 92 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.230 92 G C 0.704 175.448 174.900 -0.260 0.000 1.243 92 G CA 0.449 45.137 45.100 -0.686 0.000 0.769 92 G HN 0.754 nan 8.290 nan 0.000 0.516 93 R N 0.632 121.046 120.500 -0.144 0.000 2.817 93 R HA 0.425 4.765 4.340 -0.000 0.000 0.264 93 R C 1.953 178.229 176.300 -0.040 0.000 1.009 93 R CA 1.291 57.362 56.100 -0.047 0.000 1.133 93 R CB 0.353 30.655 30.300 0.004 0.000 1.013 93 R HN 0.626 nan 8.270 nan 0.000 0.453 94 T N -2.784 111.759 114.554 -0.018 0.000 3.003 94 T HA 0.131 4.481 4.350 -0.000 0.000 0.261 94 T C 0.543 175.242 174.700 -0.001 0.000 1.003 94 T CA -0.389 61.704 62.100 -0.013 0.000 0.917 94 T CB 0.207 69.067 68.868 -0.013 0.000 1.084 94 T HN 0.422 nan 8.240 nan 0.000 0.522 95 C N 1.979 121.280 119.300 0.002 0.000 2.405 95 C HA 0.751 5.211 4.460 -0.000 0.000 0.365 95 C C 0.293 175.274 174.990 -0.014 0.000 1.233 95 C CA -0.558 58.461 59.018 0.000 0.000 2.230 95 C CB 0.612 28.360 27.740 0.013 0.000 2.443 95 C HN 0.424 nan 8.230 nan 0.000 0.556 96 V N 7.929 127.839 119.914 -0.007 0.000 2.364 96 V HA 0.136 4.256 4.120 -0.000 0.000 0.272 96 V C 1.104 177.175 176.094 -0.038 0.000 1.036 96 V CA 0.117 62.419 62.300 0.004 0.000 0.880 96 V CB 1.259 33.111 31.823 0.050 0.000 0.991 96 V HN 0.905 nan 8.190 nan 0.000 0.460 97 L N 4.258 125.452 121.223 -0.049 0.000 2.021 97 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 97 L C 2.557 179.383 176.870 -0.073 0.000 1.074 97 L CA 2.146 56.937 54.840 -0.082 0.000 0.760 97 L CB -0.730 41.351 42.059 0.037 0.000 0.889 97 L HN 0.857 nan 8.230 nan 0.000 0.433 98 G N -0.126 108.658 108.800 -0.027 0.000 2.469 98 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 98 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 98 G C 1.710 176.293 174.900 -0.529 0.000 1.150 98 G CA 0.838 45.864 45.100 -0.124 0.000 0.763 98 G HN 0.327 nan 8.290 nan 0.000 0.561 99 K N -0.034 120.139 120.400 -0.379 0.000 2.097 99 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 99 K C 2.498 178.993 176.600 -0.175 0.000 1.050 99 K CA 1.102 57.195 56.287 -0.323 0.000 0.938 99 K CB -0.020 32.440 32.500 -0.067 0.000 0.718 99 K HN 0.225 nan 8.250 nan 0.000 0.442 100 E N 1.113 121.247 120.200 -0.111 0.000 2.072 100 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 100 E C 2.033 178.565 176.600 -0.113 0.000 0.982 100 E CA 0.476 56.858 56.400 -0.030 0.000 0.803 100 E CB -0.323 29.399 29.700 0.036 0.000 0.755 100 E HN 0.194 nan 8.360 nan 0.000 0.453 101 L N -0.008 121.089 121.223 -0.210 0.000 2.012 101 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 101 L C 1.284 177.823 176.870 -0.551 0.000 1.073 101 L CA 1.535 56.149 54.840 -0.377 0.000 0.748 101 L CB -0.380 41.421 42.059 -0.430 0.000 0.891 101 L HN 0.060 nan 8.230 nan 0.000 0.431 102 F N 0.245 120.026 119.950 -0.281 0.000 2.777 102 F HA 0.239 4.766 4.527 0.000 0.000 0.291 102 F C 1.479 177.188 175.800 -0.152 0.000 1.187 102 F CA -0.316 57.553 58.000 -0.219 0.000 1.406 102 F CB -0.474 38.372 39.000 -0.256 0.000 0.982 102 F HN 0.015 nan 8.300 nan 0.000 0.509 103 G N -0.107 108.658 108.800 -0.058 0.000 2.432 103 G HA2 0.057 4.017 3.960 -0.000 0.000 0.239 103 G HA3 0.057 4.017 3.960 -0.000 0.000 0.239 103 G C 1.024 175.944 174.900 0.033 0.000 1.291 103 G CA 0.127 45.232 45.100 0.009 0.000 0.863 103 G HN 0.312 nan 8.290 nan 0.000 0.560 104 S N 1.573 117.315 115.700 0.070 0.000 2.368 104 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 104 S C 2.268 176.908 174.600 0.066 0.000 1.030 104 S CA 1.776 60.018 58.200 0.070 0.000 0.999 104 S CB -0.239 63.005 63.200 0.074 0.000 0.844 104 S HN 1.026 nan 8.310 nan 0.000 0.459 105 A N 0.828 123.714 122.820 0.109 0.000 2.415 105 A HA 0.495 4.815 4.320 -0.000 0.000 0.248 105 A C 0.257 177.886 177.584 0.076 0.000 1.299 105 A CA -0.298 51.822 52.037 0.139 0.000 0.899 105 A CB 0.005 19.140 19.000 0.225 0.000 0.997 105 A HN 0.311 nan 8.150 nan 0.000 0.506 106 V N 1.193 121.051 119.914 -0.093 0.000 2.405 106 V HA 0.070 4.190 4.120 -0.000 0.000 0.264 106 V C 1.375 177.361 176.094 -0.181 0.000 1.048 106 V CA 0.394 62.495 62.300 -0.332 0.000 0.966 106 V CB 0.801 32.395 31.823 -0.383 0.000 1.015 106 V HN 0.741 nan 8.190 nan 0.000 0.477 107 E N 4.057 124.162 120.200 -0.158 0.000 2.072 107 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 107 E C 0.907 177.469 176.600 -0.063 0.000 0.982 107 E CA 0.975 57.333 56.400 -0.070 0.000 0.803 107 E CB 0.280 29.959 29.700 -0.034 0.000 0.755 107 E HN 0.723 nan 8.360 nan 0.000 0.453 108 Q N -0.132 119.607 119.800 -0.101 0.000 2.269 108 Q HA 0.592 4.932 4.340 -0.000 0.000 0.263 108 Q C -1.838 174.117 176.000 -0.074 0.000 0.983 108 Q CA -0.352 55.421 55.803 -0.051 0.000 0.777 108 Q CB 1.750 30.473 28.738 -0.026 0.000 1.273 108 Q HN 0.182 nan 8.270 nan 0.000 0.440 109 A N 2.787 125.604 122.820 -0.006 0.000 2.337 109 A HA 0.946 5.266 4.320 -0.000 0.000 0.329 109 A C -0.976 176.726 177.584 0.197 0.000 1.146 109 A CA -0.124 51.922 52.037 0.015 0.000 0.800 109 A CB 1.216 20.160 19.000 -0.092 0.000 1.220 109 A HN 0.995 nan 8.150 nan 0.000 0.472 110 S N 0.928 116.705 115.700 0.129 0.000 2.535 110 S HA 0.698 5.168 4.470 -0.000 0.000 0.272 110 S C -1.300 173.340 174.600 0.067 0.000 1.149 110 S CA -0.681 57.591 58.200 0.120 0.000 0.888 110 S CB 0.754 63.980 63.200 0.043 0.000 1.110 110 S HN 0.564 nan 8.310 nan 0.000 0.463 111 L N 1.770 123.029 121.223 0.059 0.000 2.342 111 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 111 L C -0.189 176.563 176.870 -0.196 0.000 1.008 111 L CA -0.353 54.441 54.840 -0.076 0.000 0.818 111 L CB 1.845 43.923 42.059 0.032 0.000 1.296 111 L HN 0.883 nan 8.230 nan 0.000 0.427 112 Q N 1.437 120.963 119.800 -0.458 0.000 2.315 112 Q HA 0.633 4.973 4.340 -0.000 0.000 0.273 112 Q C -1.924 173.577 176.000 -0.833 0.000 1.053 112 Q CA -0.521 54.999 55.803 -0.471 0.000 0.817 112 Q CB 1.835 30.396 28.738 -0.295 0.000 1.326 112 Q HN 0.457 nan 8.270 nan 0.000 0.423 113 F N 2.293 121.996 119.950 -0.411 0.000 2.492 113 F HA 0.610 5.137 4.527 0.000 0.000 0.327 113 F C -0.804 174.704 175.800 -0.486 0.000 1.079 113 F CA -0.511 57.316 58.000 -0.287 0.000 0.967 113 F CB 1.181 40.144 39.000 -0.063 0.000 1.169 113 F HN 0.430 nan 8.300 nan 0.000 0.472 114 Y N -0.070 120.399 120.300 0.281 0.000 2.638 114 Y HA 0.688 5.238 4.550 -0.000 0.000 0.339 114 Y C -0.724 175.315 175.900 0.232 0.000 1.084 114 Y CA -1.731 56.516 58.100 0.246 0.000 1.068 114 Y CB 2.075 40.691 38.460 0.260 0.000 1.294 114 Y HN 0.509 nan 8.280 nan 0.000 0.480 115 K N -0.218 120.404 120.400 0.370 0.000 2.532 115 K HA 0.637 4.957 4.320 -0.000 0.000 0.265 115 K C -1.384 175.357 176.600 0.235 0.000 0.948 115 K CA -1.165 55.251 56.287 0.215 0.000 0.842 115 K CB 2.050 34.615 32.500 0.107 0.000 1.392 115 K HN 0.594 nan 8.250 nan 0.000 0.436 116 R N 1.720 122.343 120.500 0.204 0.000 2.537 116 R HA 0.053 4.393 4.340 -0.000 0.000 0.280 116 R C -1.906 174.458 176.300 0.106 0.000 1.058 116 R CA -1.431 54.772 56.100 0.171 0.000 1.057 116 R CB 0.059 30.451 30.300 0.153 0.000 0.973 116 R HN 0.488 nan 8.270 nan 0.000 0.438 117 P HA -0.244 nan 4.420 nan 0.000 0.216 117 P C 0.640 177.966 177.300 0.043 0.000 1.157 117 P CA 1.613 64.748 63.100 0.059 0.000 0.880 117 P CB 0.282 32.009 31.700 0.046 0.000 0.791 118 Q N -1.645 118.179 119.800 0.040 0.000 1.922 118 Q HA 0.089 4.429 4.340 -0.000 0.000 0.224 118 Q C 2.484 178.498 176.000 0.023 0.000 0.973 118 Q CA 0.972 56.791 55.803 0.027 0.000 0.858 118 Q CB -1.273 27.479 28.738 0.023 0.000 0.910 118 Q HN 0.116 nan 8.270 nan 0.000 0.456 119 G N 1.097 109.912 108.800 0.025 0.000 2.550 119 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.222 119 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.222 119 G C 0.767 175.669 174.900 0.004 0.000 1.113 119 G CA 0.745 45.854 45.100 0.015 0.000 0.748 119 G HN 0.414 nan 8.290 nan 0.000 0.585 120 G N 0.360 109.170 108.800 0.018 0.000 2.239 120 G HA2 0.312 4.272 3.960 -0.000 0.000 0.278 120 G HA3 0.312 4.272 3.960 -0.000 0.000 0.278 120 G C 1.125 176.018 174.900 -0.011 0.000 1.071 120 G CA 0.637 45.741 45.100 0.006 0.000 1.198 120 G HN 0.581 nan 8.290 nan 0.000 0.410 121 S N 1.963 117.636 115.700 -0.045 0.000 2.483 121 S HA 0.197 4.667 4.470 -0.000 0.000 0.221 121 S C 0.998 175.547 174.600 -0.085 0.000 1.030 121 S CA -0.190 57.975 58.200 -0.059 0.000 0.925 121 S CB 0.280 63.435 63.200 -0.075 0.000 0.795 121 S HN 0.834 nan 8.310 nan 0.000 0.511 122 R N -0.133 120.294 120.500 -0.122 0.000 2.739 122 R HA 0.648 4.988 4.340 -0.000 0.000 0.271 122 R C -3.617 172.655 176.300 -0.046 0.000 1.010 122 R CA -2.332 53.677 56.100 -0.151 0.000 0.897 122 R CB -0.295 29.736 30.300 -0.449 0.000 1.236 122 R HN -0.127 nan 8.270 nan 0.000 0.466 123 P HA -0.075 nan 4.420 nan 0.000 0.266 123 P C -0.519 176.880 177.300 0.166 0.000 1.186 123 P CA 0.318 63.534 63.100 0.193 0.000 0.767 123 P CB 0.456 32.321 31.700 0.274 0.000 0.820 124 E N 0.570 120.739 120.200 -0.052 0.000 2.568 124 E HA 0.184 4.534 4.350 -0.000 0.000 0.220 124 E C -0.277 175.895 176.600 -0.714 0.000 0.869 124 E CA 0.143 56.276 56.400 -0.446 0.000 1.268 124 E CB 0.348 29.520 29.700 -0.881 0.000 1.252 124 E HN 0.361 nan 8.360 nan 0.000 0.606 125 F N 0.463 120.569 119.950 0.259 0.000 2.599 125 F HA 0.534 5.061 4.527 0.000 0.000 0.311 125 F C -0.490 175.441 175.800 0.218 0.000 1.076 125 F CA -1.409 56.715 58.000 0.206 0.000 0.937 125 F CB 2.051 41.149 39.000 0.163 0.000 1.282 125 F HN -0.273 nan 8.300 nan 0.000 0.460 126 V N 2.111 122.131 119.914 0.176 0.000 2.914 126 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 126 V C -1.477 174.522 176.094 -0.158 0.000 1.084 126 V CA -0.736 61.400 62.300 -0.273 0.000 0.963 126 V CB 2.168 33.524 31.823 -0.779 0.000 1.025 126 V HN 0.797 nan 8.190 nan 0.000 0.432 127 K N 5.316 125.604 120.400 -0.187 0.000 2.656 127 K HA 0.565 4.885 4.320 -0.000 0.000 0.241 127 K C -1.861 174.689 176.600 -0.083 0.000 0.967 127 K CA -0.603 55.672 56.287 -0.020 0.000 0.946 127 K CB 1.033 33.662 32.500 0.214 0.000 1.164 127 K HN 0.575 nan 8.250 nan 0.000 0.459 128 L N 2.276 123.455 121.223 -0.073 0.000 2.375 128 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 128 L C 0.703 177.587 176.870 0.023 0.000 1.107 128 L CA -0.115 54.712 54.840 -0.022 0.000 0.806 128 L CB 1.419 43.492 42.059 0.023 0.000 1.146 128 L HN 0.737 nan 8.230 nan 0.000 0.447 132 Y N 1.071 121.357 120.300 -0.023 0.000 2.392 132 Y HA 0.111 4.661 4.550 -0.000 0.000 0.323 132 Y C 1.619 177.517 175.900 -0.004 0.000 1.291 132 Y CA -0.365 57.727 58.100 -0.013 0.000 1.345 132 Y CB 0.553 39.005 38.460 -0.013 0.000 1.320 132 Y HN 0.528 nan 8.280 nan 0.000 0.518 133 D N 0.563 121.070 120.400 0.179 0.000 2.154 133 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 133 D C 1.519 177.870 176.300 0.085 0.000 1.003 133 D CA 2.148 56.209 54.000 0.102 0.000 0.849 133 D CB -0.535 40.324 40.800 0.097 0.000 0.942 133 D HN 0.764 nan 8.370 nan 0.000 0.446 134 D N 0.499 120.956 120.400 0.095 0.000 2.357 134 D HA -0.213 4.427 4.640 -0.000 0.000 0.216 134 D C 0.700 177.032 176.300 0.053 0.000 0.973 134 D CA 0.823 54.858 54.000 0.059 0.000 0.912 134 D CB -0.117 40.707 40.800 0.040 0.000 0.900 134 D HN 0.052 nan 8.370 nan 0.000 0.501 135 K N -1.906 118.533 120.400 0.066 0.000 3.529 135 K HA -0.154 4.166 4.320 -0.000 0.000 0.313 135 K C 0.948 177.578 176.600 0.050 0.000 1.316 135 K CA 0.951 57.268 56.287 0.051 0.000 0.988 135 K CB -2.011 30.510 32.500 0.036 0.000 1.252 135 K HN 0.399 nan 8.250 nan 0.000 0.438 136 V N -0.481 119.467 119.914 0.056 0.000 2.948 136 V HA 0.073 4.193 4.120 -0.000 0.000 0.234 136 V C 0.772 176.898 176.094 0.053 0.000 1.205 136 V CA 0.646 62.971 62.300 0.043 0.000 1.234 136 V CB 0.705 32.541 31.823 0.022 0.000 1.020 136 V HN 0.175 nan 8.190 nan 0.000 0.491 137 S N 1.334 117.069 115.700 0.060 0.000 2.564 137 S HA 0.424 4.894 4.470 -0.000 0.000 0.278 137 S C -0.243 174.480 174.600 0.204 0.000 1.333 137 S CA 0.194 58.423 58.200 0.049 0.000 1.048 137 S CB 0.612 63.732 63.200 -0.134 0.000 0.900 137 S HN 0.421 nan 8.310 nan 0.000 0.505 138 K N 1.174 121.672 120.400 0.164 0.000 2.561 138 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 138 K C -1.657 175.002 176.600 0.098 0.000 0.942 138 K CA -0.327 56.059 56.287 0.165 0.000 0.818 138 K CB 1.345 33.904 32.500 0.098 0.000 1.306 138 K HN 0.579 nan 8.250 nan 0.000 0.435 139 S N 2.233 117.952 115.700 0.031 0.000 2.500 139 S HA 0.505 4.975 4.470 -0.000 0.000 0.301 139 S C -1.419 172.985 174.600 -0.327 0.000 1.092 139 S CA -0.775 57.386 58.200 -0.064 0.000 1.030 139 S CB 0.908 64.165 63.200 0.095 0.000 1.031 139 S HN 0.470 nan 8.310 nan 0.000 0.483 140 H N 2.335 121.281 119.070 -0.207 0.000 2.609 140 H HA 0.377 4.933 4.556 -0.000 0.000 0.344 140 H C -0.896 174.227 175.328 -0.342 0.000 1.040 140 H CA -0.443 55.500 56.048 -0.175 0.000 1.216 140 H CB 1.273 30.969 29.762 -0.110 0.000 1.529 140 H HN 0.605 nan 8.280 nan 0.000 0.519 141 H N 1.978 121.092 119.070 0.074 0.000 2.609 141 H HA 0.218 4.774 4.556 0.000 0.000 0.344 141 H C -0.017 175.307 175.328 -0.006 0.000 1.040 141 H CA -0.469 55.599 56.048 0.032 0.000 1.216 141 H CB 2.390 32.163 29.762 0.019 0.000 1.529 141 H HN 0.626 nan 8.280 nan 0.000 0.519 142 T N 0.771 115.383 114.554 0.096 0.000 2.824 142 T HA 0.667 5.017 4.350 -0.000 0.000 0.282 142 T C -0.041 174.690 174.700 0.050 0.000 0.993 142 T CA -0.464 61.650 62.100 0.024 0.000 0.967 142 T CB 0.374 69.211 68.868 -0.050 0.000 0.960 142 T HN 0.617 nan 8.240 nan 0.000 0.441 143 C N 1.721 121.045 119.300 0.040 0.000 3.285 143 C HA 0.964 5.424 4.460 -0.000 0.000 0.320 143 C C 0.541 175.664 174.990 0.222 0.000 1.411 143 C CA -1.260 57.824 59.018 0.111 0.000 1.429 143 C CB 1.045 28.830 27.740 0.075 0.000 1.812 143 C HN 1.257 nan 8.230 nan 0.000 0.454 144 A N 0.593 123.563 122.820 0.250 0.000 2.316 144 A HA 0.728 5.048 4.320 -0.000 0.000 0.284 144 A C -0.324 177.372 177.584 0.187 0.000 1.115 144 A CA -0.234 51.963 52.037 0.266 0.000 0.812 144 A CB 0.170 19.289 19.000 0.198 0.000 1.064 144 A HN 0.798 nan 8.150 nan 0.000 0.489 151 P HA 0.443 nan 4.420 nan 0.000 0.286 151 P C 0.251 177.572 177.300 0.035 0.000 1.321 151 P CA -0.317 62.799 63.100 0.026 0.000 0.790 151 P CB 0.905 32.625 31.700 0.034 0.000 0.897 152 A N 3.281 126.119 122.820 0.031 0.000 1.933 152 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 152 A C 1.628 179.235 177.584 0.038 0.000 1.175 152 A CA 1.834 53.896 52.037 0.041 0.000 0.628 152 A CB -1.088 17.936 19.000 0.040 0.000 0.814 152 A HN 0.528 nan 8.150 nan 0.000 0.444 153 S N -1.425 114.299 115.700 0.039 0.000 2.930 153 S HA 0.264 4.734 4.470 -0.000 0.000 0.257 153 S C 0.180 174.825 174.600 0.076 0.000 1.208 153 S CA 0.590 58.817 58.200 0.044 0.000 1.233 153 S CB -0.011 63.218 63.200 0.049 0.000 0.900 153 S HN 0.522 nan 8.310 nan 0.000 0.472 154 D N 0.175 120.609 120.400 0.057 0.000 2.266 154 D HA 0.154 4.794 4.640 -0.000 0.000 0.304 154 D C 1.590 177.893 176.300 0.005 0.000 1.080 154 D CA -0.186 53.853 54.000 0.065 0.000 0.850 154 D CB 0.199 41.062 40.800 0.106 0.000 1.515 154 D HN 0.207 nan 8.370 nan 0.000 0.531 155 R N 0.810 121.312 120.500 0.003 0.000 2.191 155 R HA -0.168 4.172 4.340 -0.000 0.000 0.248 155 R C 1.450 177.707 176.300 -0.071 0.000 1.127 155 R CA 1.852 57.944 56.100 -0.012 0.000 0.943 155 R CB -0.863 29.444 30.300 0.011 0.000 0.891 155 R HN 0.301 nan 8.270 nan 0.000 0.439 156 L N 0.400 121.548 121.223 -0.126 0.000 2.599 156 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 156 L C 1.691 178.476 176.870 -0.140 0.000 1.141 156 L CA 0.043 54.742 54.840 -0.235 0.000 0.877 156 L CB -0.239 41.635 42.059 -0.309 0.000 1.009 156 L HN 0.098 nan 8.230 nan 0.000 0.447 157 R N 0.022 120.459 120.500 -0.104 0.000 2.307 157 R HA -0.020 4.320 4.340 -0.000 0.000 0.199 157 R C 0.790 177.053 176.300 -0.061 0.000 1.000 157 R CA 0.498 56.531 56.100 -0.112 0.000 1.023 157 R CB -0.498 29.677 30.300 -0.207 0.000 0.908 157 R HN 0.273 nan 8.270 nan 0.000 0.473 158 N N 0.505 119.179 118.700 -0.043 0.000 2.235 158 N HA 0.024 4.764 4.740 -0.000 0.000 0.231 158 N C -0.718 174.798 175.510 0.011 0.000 1.177 158 N CA 0.076 53.119 53.050 -0.012 0.000 0.874 158 N CB 0.637 39.116 38.487 -0.012 0.000 1.097 158 N HN -0.013 nan 8.380 nan 0.000 0.518 159 E N 0.147 120.354 120.200 0.012 0.000 2.227 159 E HA 0.324 4.674 4.350 -0.000 0.000 0.268 159 E C -0.292 176.479 176.600 0.285 0.000 0.990 159 E CA -0.286 56.158 56.400 0.072 0.000 0.856 159 E CB 1.638 31.205 29.700 -0.222 0.000 1.159 159 E HN 0.268 nan 8.360 nan 0.000 0.401 163 G N 2.430 111.174 108.800 -0.095 0.000 2.343 163 G HA2 0.418 4.378 3.960 -0.000 0.000 0.298 163 G HA3 0.418 4.378 3.960 -0.000 0.000 0.298 163 G C -1.884 173.042 174.900 0.043 0.000 1.644 163 G CA -0.246 44.823 45.100 -0.052 0.000 0.958 163 G HN 0.627 nan 8.290 nan 0.000 0.702 164 Q N -0.345 119.480 119.800 0.041 0.000 2.284 164 Q HA 0.725 5.065 4.340 -0.000 0.000 0.269 164 Q C -1.650 174.383 176.000 0.056 0.000 1.026 164 Q CA -1.120 54.727 55.803 0.073 0.000 0.831 164 Q CB 2.746 31.477 28.738 -0.012 0.000 1.322 164 Q HN 0.663 nan 8.270 nan 0.000 0.419 165 V N 3.243 123.133 119.914 -0.040 0.000 2.448 165 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 165 V C -0.570 175.317 176.094 -0.345 0.000 1.025 165 V CA -0.872 61.318 62.300 -0.184 0.000 0.859 165 V CB 1.432 33.185 31.823 -0.116 0.000 0.988 165 V HN 0.796 nan 8.190 nan 0.000 0.431 166 L N 6.592 127.500 121.223 -0.524 0.000 2.326 166 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 166 L C -0.438 176.308 176.870 -0.206 0.000 1.092 166 L CA 0.519 55.038 54.840 -0.536 0.000 0.810 166 L CB 0.687 42.322 42.059 -0.706 0.000 1.153 166 L HN 0.531 nan 8.230 nan 0.000 0.439 170 K N 0.151 120.542 120.400 -0.015 0.000 2.002 170 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 170 K C 1.658 178.248 176.600 -0.017 0.000 1.048 170 K CA 1.979 58.259 56.287 -0.011 0.000 0.930 170 K CB -0.590 31.906 32.500 -0.007 0.000 0.714 170 K HN 0.163 nan 8.250 nan 0.000 0.438 171 T N 1.354 115.897 114.554 -0.019 0.000 2.684 171 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 171 T C 2.036 176.707 174.700 -0.048 0.000 1.036 171 T CA 1.592 63.675 62.100 -0.029 0.000 1.148 171 T CB -0.356 68.502 68.868 -0.016 0.000 0.863 171 T HN 0.352 nan 8.240 nan 0.000 0.436 172 A N 0.804 123.597 122.820 -0.045 0.000 1.933 172 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 172 A C 2.576 180.136 177.584 -0.041 0.000 1.175 172 A CA 2.010 54.014 52.037 -0.054 0.000 0.628 172 A CB -0.946 18.023 19.000 -0.053 0.000 0.814 172 A HN 0.437 nan 8.150 nan 0.000 0.444 173 S N -0.509 115.176 115.700 -0.025 0.000 2.368 173 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 173 S C 2.281 176.879 174.600 -0.003 0.000 1.029 173 S CA 1.651 59.846 58.200 -0.010 0.000 0.988 173 S CB -0.333 62.865 63.200 -0.004 0.000 0.838 173 S HN 0.629 nan 8.310 nan 0.000 0.462 174 S N 1.773 117.466 115.700 -0.012 0.000 2.348 174 S HA -0.031 4.439 4.470 -0.000 0.000 0.221 174 S C 1.796 176.399 174.600 0.006 0.000 1.033 174 S CA 1.208 59.408 58.200 -0.000 0.000 1.010 174 S CB -0.708 62.478 63.200 -0.023 0.000 0.891 174 S HN 0.491 nan 8.310 nan 0.000 0.442 175 L N 1.438 122.617 121.223 -0.073 0.000 1.990 175 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 175 L C 2.844 179.723 176.870 0.014 0.000 1.072 175 L CA 2.000 56.756 54.840 -0.140 0.000 0.755 175 L CB -0.548 41.347 42.059 -0.272 0.000 0.889 175 L HN 0.456 nan 8.230 nan 0.000 0.432 176 Q N 0.088 119.887 119.800 -0.002 0.000 2.045 176 Q HA -0.330 4.010 4.340 -0.000 0.000 0.206 176 Q C 2.276 178.305 176.000 0.049 0.000 0.991 176 Q CA 2.422 58.237 55.803 0.021 0.000 0.851 176 Q CB -0.160 28.580 28.738 0.004 0.000 0.911 176 Q HN 0.387 nan 8.270 nan 0.000 0.418 177 K N -0.578 119.854 120.400 0.052 0.000 2.063 177 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 177 K C 1.788 178.433 176.600 0.075 0.000 1.048 177 K CA 1.638 57.955 56.287 0.049 0.000 0.928 177 K CB -0.438 32.091 32.500 0.049 0.000 0.713 177 K HN 0.404 nan 8.250 nan 0.000 0.442 178 W N 1.020 122.284 121.300 -0.059 0.000 2.354 178 W HA -0.213 4.447 4.660 -0.000 0.000 0.315 178 W C 2.084 178.579 176.519 -0.041 0.000 1.206 178 W CA 2.572 59.886 57.345 -0.051 0.000 1.290 178 W CB -0.609 28.804 29.460 -0.078 0.000 1.152 178 W HN 0.199 nan 8.180 nan 0.000 0.489 179 A N 0.772 123.702 122.820 0.183 0.000 1.917 179 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 179 A C 2.105 179.617 177.584 -0.121 0.000 1.182 179 A CA 1.949 54.002 52.037 0.027 0.000 0.633 179 A CB -0.857 18.206 19.000 0.106 0.000 0.819 179 A HN 0.305 nan 8.150 nan 0.000 0.448 180 R N -0.339 120.117 120.500 -0.073 0.000 2.105 180 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 180 R C 2.174 178.392 176.300 -0.137 0.000 1.135 180 R CA 1.751 57.802 56.100 -0.082 0.000 0.967 180 R CB -0.592 29.680 30.300 -0.045 0.000 0.861 180 R HN 0.776 nan 8.270 nan 0.000 0.442 181 Q N 0.131 119.812 119.800 -0.198 0.000 2.364 181 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 181 Q C 1.207 177.026 176.000 -0.301 0.000 0.970 181 Q CA 0.662 56.326 55.803 -0.232 0.000 0.888 181 Q CB 0.163 28.753 28.738 -0.247 0.000 0.951 181 Q HN 0.191 nan 8.270 nan 0.000 0.469 182 Q N -0.189 119.374 119.800 -0.396 0.000 2.365 182 Q HA 0.120 4.460 4.340 -0.000 0.000 0.203 182 Q C 1.079 176.962 176.000 -0.196 0.000 0.929 182 Q CA 0.656 56.238 55.803 -0.368 0.000 0.948 182 Q CB -0.109 28.322 28.738 -0.511 0.000 1.043 182 Q HN 0.400 nan 8.270 nan 0.000 0.505 183 G N 1.902 110.610 108.800 -0.153 0.000 2.684 183 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.332 183 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.332 183 G C 0.934 175.790 174.900 -0.075 0.000 1.306 183 G CA 1.568 46.612 45.100 -0.094 0.000 1.002 183 G HN 0.570 nan 8.290 nan 0.000 0.545 184 S N 1.048 116.720 115.700 -0.047 0.000 2.607 184 S HA 0.424 4.894 4.470 -0.000 0.000 0.224 184 S C 1.421 176.016 174.600 -0.008 0.000 0.969 184 S CA 0.902 59.087 58.200 -0.024 0.000 0.927 184 S CB -0.287 62.913 63.200 0.001 0.000 0.772 184 S HN 1.711 nan 8.310 nan 0.000 0.533 185 G N 0.462 109.245 108.800 -0.027 0.000 2.684 185 G HA2 0.496 4.456 3.960 -0.000 0.000 0.255 185 G HA3 0.496 4.456 3.960 -0.000 0.000 0.255 185 G C 0.249 175.166 174.900 0.029 0.000 1.219 185 G CA -0.243 44.862 45.100 0.007 0.000 0.901 185 G HN 0.546 nan 8.290 nan 0.000 0.548 186 G N -2.224 106.645 108.800 0.115 0.000 2.491 186 G HA2 0.534 4.494 3.960 -0.000 0.000 0.327 186 G HA3 0.534 4.494 3.960 -0.000 0.000 0.327 186 G C -1.229 173.760 174.900 0.149 0.000 1.189 186 G CA -0.422 44.776 45.100 0.163 0.000 0.956 186 G HN 0.752 nan 8.290 nan 0.000 0.491 187 V N 0.606 120.631 119.914 0.186 0.000 2.638 187 V HA 0.387 4.507 4.120 -0.000 0.000 0.306 187 V C -0.356 175.877 176.094 0.232 0.000 1.052 187 V CA -0.952 61.510 62.300 0.270 0.000 0.885 187 V CB 2.002 34.043 31.823 0.363 0.000 0.999 187 V HN 0.650 nan 8.190 nan 0.000 0.424 188 K N 3.634 124.163 120.400 0.215 0.000 2.268 188 K HA 0.544 4.864 4.320 -0.000 0.000 0.276 188 K C -0.895 175.743 176.600 0.063 0.000 1.080 188 K CA -0.371 55.995 56.287 0.132 0.000 0.910 188 K CB 1.706 34.269 32.500 0.104 0.000 1.163 188 K HN 0.470 nan 8.250 nan 0.000 0.465 189 V N 2.800 122.729 119.914 0.026 0.000 2.465 189 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 189 V C 0.201 176.205 176.094 -0.150 0.000 1.045 189 V CA -0.392 61.814 62.300 -0.157 0.000 0.938 189 V CB 1.558 33.365 31.823 -0.026 0.000 0.986 189 V HN 0.672 nan 8.190 nan 0.000 0.467 190 T N 6.002 120.390 114.554 -0.276 0.000 2.841 190 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 190 T C -0.467 174.060 174.700 -0.289 0.000 0.991 190 T CA -0.401 61.576 62.100 -0.205 0.000 0.966 190 T CB 1.143 69.935 68.868 -0.127 0.000 0.962 190 T HN 0.353 nan 8.240 nan 0.000 0.438 191 L N 3.851 124.893 121.223 -0.303 0.000 2.312 191 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 191 L C 0.177 176.895 176.870 -0.253 0.000 1.070 191 L CA -0.681 53.934 54.840 -0.374 0.000 0.805 191 L CB 0.684 42.444 42.059 -0.497 0.000 1.174 191 L HN 0.590 nan 8.230 nan 0.000 0.434 192 N N 4.005 122.570 118.700 -0.226 0.000 2.690 192 N HA 0.203 4.943 4.740 -0.000 0.000 0.255 192 N C -2.207 173.155 175.510 -0.247 0.000 1.195 192 N CA -1.121 51.771 53.050 -0.264 0.000 0.790 192 N CB 1.917 40.327 38.487 -0.129 0.000 1.216 192 N HN 0.252 nan 8.380 nan 0.000 0.528 193 P HA -0.193 nan 4.420 nan 0.000 0.215 193 P C 1.141 178.375 177.300 -0.111 0.000 1.157 193 P CA 1.439 64.449 63.100 -0.150 0.000 0.874 193 P CB 0.281 31.841 31.700 -0.232 0.000 0.790 194 D N -0.387 119.878 120.400 -0.225 0.000 2.219 194 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 194 D C 1.743 177.697 176.300 -0.576 0.000 0.970 194 D CA 1.088 54.914 54.000 -0.289 0.000 0.851 194 D CB -0.966 39.771 40.800 -0.105 0.000 0.943 194 D HN 0.243 nan 8.370 nan 0.000 0.488 195 L N -1.572 119.394 121.223 -0.428 0.000 2.477 195 L HA 0.139 4.479 4.340 -0.000 0.000 0.220 195 L C 0.453 177.059 176.870 -0.441 0.000 1.106 195 L CA -0.055 54.526 54.840 -0.431 0.000 0.851 195 L CB -0.442 41.487 42.059 -0.217 0.000 0.994 195 L HN -0.043 nan 8.230 nan 0.000 0.462 196 Y N -0.796 119.310 120.300 -0.324 0.000 4.272 196 Y HA -0.201 4.349 4.550 0.000 0.000 0.232 196 Y C -0.003 175.233 175.900 -1.106 0.000 1.149 196 Y CA -0.142 57.478 58.100 -0.801 0.000 1.961 196 Y CB -1.971 36.168 38.460 -0.535 0.000 1.611 196 Y HN 0.147 nan 8.280 nan 0.000 0.682 197 V N -2.716 116.957 119.914 -0.402 0.000 2.789 197 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 197 V C -0.275 175.830 176.094 0.017 0.000 1.073 197 V CA -0.362 61.829 62.300 -0.182 0.000 0.921 197 V CB 2.145 33.896 31.823 -0.121 0.000 1.009 197 V HN 0.107 nan 8.190 nan 0.000 0.426 198 T N 2.365 116.980 114.554 0.103 0.000 2.824 198 T HA 0.677 5.027 4.350 -0.000 0.000 0.280 198 T C -0.273 174.354 174.700 -0.120 0.000 0.995 198 T CA 0.036 62.122 62.100 -0.022 0.000 1.009 198 T CB 1.199 70.120 68.868 0.088 0.000 0.955 198 T HN 1.055 nan 8.240 nan 0.000 0.452 199 T N 4.578 118.922 114.554 -0.349 0.000 2.863 199 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 199 T C -1.633 172.719 174.700 -0.579 0.000 1.009 199 T CA -0.304 61.618 62.100 -0.298 0.000 0.989 199 T CB 0.658 69.431 68.868 -0.158 0.000 1.004 199 T HN 0.525 nan 8.240 nan 0.000 0.455 200 Y N 1.328 121.490 120.300 -0.229 0.000 2.391 200 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 200 Y C 0.593 176.356 175.900 -0.228 0.000 0.965 200 Y CA -1.050 56.888 58.100 -0.270 0.000 1.067 200 Y CB 1.959 40.072 38.460 -0.578 0.000 1.199 200 Y HN 0.683 nan 8.280 nan 0.000 0.450 201 T N -1.926 112.771 114.554 0.237 0.000 2.909 201 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 201 T C -0.168 174.831 174.700 0.498 0.000 1.073 201 T CA -0.551 61.781 62.100 0.387 0.000 0.999 201 T CB 2.316 71.301 68.868 0.194 0.000 1.098 201 T HN 0.536 nan 8.240 nan 0.000 0.477 202 S N 1.091 117.065 115.700 0.457 0.000 3.252 202 S HA 0.638 5.108 4.470 -0.000 0.000 0.175 202 S C 1.565 176.246 174.600 0.134 0.000 0.799 202 S CA 0.514 58.843 58.200 0.215 0.000 0.985 202 S CB -0.325 62.868 63.200 -0.012 0.000 1.036 202 S HN 1.052 nan 8.310 nan 0.000 0.821 203 G N 0.599 109.447 108.800 0.080 0.000 2.751 203 G HA2 0.108 4.068 3.960 -0.000 0.000 0.187 203 G HA3 0.108 4.068 3.960 -0.000 0.000 0.187 203 G C 0.391 175.345 174.900 0.090 0.000 1.733 203 G CA 0.439 45.578 45.100 0.064 0.000 0.898 203 G HN 0.599 nan 8.290 nan 0.000 0.408 204 E N 0.258 120.506 120.200 0.081 0.000 2.481 204 E HA 0.445 4.795 4.350 -0.000 0.000 0.198 204 E C 0.861 177.536 176.600 0.124 0.000 1.027 204 E CA -0.173 56.279 56.400 0.085 0.000 0.900 204 E CB 0.833 30.568 29.700 0.059 0.000 0.993 204 E HN 0.391 nan 8.360 nan 0.000 0.482 205 A N 1.012 123.930 122.820 0.163 0.000 2.322 205 A HA 0.547 4.867 4.320 -0.000 0.000 0.269 205 A C 0.163 178.025 177.584 0.463 0.000 1.094 205 A CA -0.535 51.664 52.037 0.270 0.000 0.807 205 A CB 0.117 19.237 19.000 0.201 0.000 1.047 205 A HN 0.402 nan 8.150 nan 0.000 0.487 206 C N -0.056 119.532 119.300 0.479 0.000 3.311 206 C HA 0.827 5.287 4.460 -0.000 0.000 0.325 206 C C -1.265 173.663 174.990 -0.103 0.000 1.352 206 C CA -0.918 58.248 59.018 0.246 0.000 1.308 206 C CB 0.505 28.308 27.740 0.105 0.000 1.619 206 C HN 1.229 nan 8.230 nan 0.000 0.469 207 L N 2.014 122.928 121.223 -0.515 0.000 2.464 207 L HA 0.810 5.150 4.340 -0.000 0.000 0.266 207 L C -0.091 176.647 176.870 -0.219 0.000 0.965 207 L CA 0.222 54.731 54.840 -0.551 0.000 0.833 207 L CB 2.244 43.570 42.059 -1.222 0.000 1.296 207 L HN 1.217 nan 8.230 nan 0.000 0.405 208 T N 3.118 117.606 114.554 -0.110 0.000 2.792 208 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 208 T C -0.655 174.044 174.700 -0.002 0.000 0.990 208 T CA -0.595 61.492 62.100 -0.023 0.000 0.960 208 T CB 0.959 69.806 68.868 -0.036 0.000 0.939 208 T HN 0.523 nan 8.240 nan 0.000 0.439 209 L N 3.221 124.486 121.223 0.069 0.000 2.333 209 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 209 L C -0.295 176.617 176.870 0.071 0.000 1.004 209 L CA -1.105 53.780 54.840 0.075 0.000 0.820 209 L CB 1.640 43.780 42.059 0.135 0.000 1.247 209 L HN 0.681 nan 8.230 nan 0.000 0.416 210 D N 2.145 122.557 120.400 0.021 0.000 2.312 210 D HA 0.451 5.091 4.640 -0.000 0.000 0.248 210 D C -0.960 175.366 176.300 0.044 0.000 1.086 210 D CA 0.236 54.207 54.000 -0.049 0.000 0.948 210 D CB 1.856 42.626 40.800 -0.049 0.000 1.162 210 D HN 0.345 nan 8.370 nan 0.000 0.446 211 Y N -2.152 118.169 120.300 0.036 0.000 2.609 211 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 211 Y C -0.656 175.226 175.900 -0.031 0.000 1.129 211 Y CA -1.470 56.639 58.100 0.015 0.000 1.040 211 Y CB 1.068 39.546 38.460 0.031 0.000 1.310 211 Y HN 0.115 nan 8.280 nan 0.000 0.460 212 K N 3.319 123.833 120.400 0.191 0.000 2.297 212 K HA 0.476 4.796 4.320 -0.000 0.000 0.286 212 K C -2.752 173.895 176.600 0.078 0.000 1.053 212 K CA -1.609 54.693 56.287 0.025 0.000 0.940 212 K CB 0.727 33.233 32.500 0.011 0.000 1.019 212 K HN 0.462 nan 8.250 nan 0.000 0.475 213 P HA -0.006 nan 4.420 nan 0.000 0.267 213 P C -1.040 176.206 177.300 -0.090 0.000 1.200 213 P CA 0.020 63.012 63.100 -0.180 0.000 0.772 213 P CB 0.520 31.821 31.700 -0.664 0.000 0.855 214 L N 1.950 123.141 121.223 -0.053 0.000 2.376 214 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 214 L C 1.175 178.003 176.870 -0.070 0.000 0.987 214 L CA -0.272 54.515 54.840 -0.087 0.000 0.828 214 L CB 1.803 43.774 42.059 -0.146 0.000 1.249 214 L HN 0.378 nan 8.230 nan 0.000 0.409 215 S N 1.841 117.501 115.700 -0.067 0.000 2.353 215 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 215 S C 0.984 175.557 174.600 -0.044 0.000 1.035 215 S CA 1.028 59.202 58.200 -0.043 0.000 1.025 215 S CB -0.473 62.703 63.200 -0.041 0.000 0.902 215 S HN 0.565 nan 8.310 nan 0.000 0.440 216 V N 0.881 120.754 119.914 -0.069 0.000 3.524 216 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 216 V C 0.923 176.988 176.094 -0.048 0.000 1.130 216 V CA -0.496 61.766 62.300 -0.063 0.000 1.225 216 V CB -0.640 31.127 31.823 -0.093 0.000 1.056 216 V HN 0.309 nan 8.190 nan 0.000 0.495 217 G N 0.834 109.624 108.800 -0.017 0.000 2.507 217 G HA2 0.473 4.433 3.960 -0.000 0.000 0.271 217 G HA3 0.473 4.433 3.960 -0.000 0.000 0.271 217 G C -1.601 173.309 174.900 0.018 0.000 1.189 217 G CA -0.892 44.219 45.100 0.019 0.000 0.859 217 G HN 0.675 nan 8.290 nan 0.000 0.542 218 P HA -0.247 nan 4.420 nan 0.000 0.219 218 P C 1.023 178.271 177.300 -0.085 0.000 1.161 218 P CA 1.607 64.673 63.100 -0.057 0.000 0.909 218 P CB -0.029 31.605 31.700 -0.111 0.000 0.793 219 Y N -0.552 119.727 120.300 -0.035 0.000 2.421 219 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 219 Y C 2.067 177.943 175.900 -0.039 0.000 1.136 219 Y CA 1.090 59.175 58.100 -0.025 0.000 1.255 219 Y CB -0.937 37.511 38.460 -0.020 0.000 0.991 219 Y HN 0.135 nan 8.280 nan 0.000 0.552 220 E N -0.069 120.173 120.200 0.070 0.000 2.481 220 E HA 0.167 4.517 4.350 -0.000 0.000 0.195 220 E C 0.601 177.133 176.600 -0.113 0.000 1.047 220 E CA 0.122 56.515 56.400 -0.012 0.000 0.867 220 E CB 0.148 29.831 29.700 -0.028 0.000 0.858 220 E HN 0.264 nan 8.360 nan 0.000 0.513 221 A N 0.655 123.368 122.820 -0.179 0.000 2.303 221 A HA 0.448 4.768 4.320 -0.000 0.000 0.317 221 A C -0.454 176.959 177.584 -0.285 0.000 1.149 221 A CA -0.653 51.096 52.037 -0.481 0.000 0.822 221 A CB -0.225 18.359 19.000 -0.693 0.000 1.131 221 A HN 0.244 nan 8.150 nan 0.000 0.493 222 F N 0.753 120.673 119.950 -0.051 0.000 2.384 222 F HA -0.235 4.292 4.527 -0.000 0.000 0.199 222 F C 1.287 177.061 175.800 -0.043 0.000 1.027 222 F CA 0.953 58.923 58.000 -0.050 0.000 0.870 222 F CB -2.082 36.880 39.000 -0.064 0.000 0.895 222 F HN 0.668 nan 8.300 nan 0.000 0.818 223 T N -1.866 112.718 114.554 0.049 0.000 3.040 223 T HA 0.561 4.911 4.350 -0.000 0.000 0.266 223 T C 0.847 175.567 174.700 0.033 0.000 1.005 223 T CA 0.163 62.286 62.100 0.039 0.000 0.906 223 T CB 0.937 69.814 68.868 0.015 0.000 1.082 223 T HN 0.861 nan 8.240 nan 0.000 0.531 224 G N 1.437 110.259 108.800 0.037 0.000 3.015 224 G HA2 0.678 4.638 3.960 -0.000 0.000 0.281 224 G HA3 0.678 4.638 3.960 -0.000 0.000 0.281 224 G C -2.987 171.933 174.900 0.034 0.000 1.386 224 G CA -1.766 43.349 45.100 0.026 0.000 0.959 224 G HN 0.024 nan 8.290 nan 0.000 0.522 225 P HA 0.200 nan 4.420 nan 0.000 0.266 225 P C -0.035 177.282 177.300 0.028 0.000 1.195 225 P CA -0.354 62.756 63.100 0.016 0.000 0.768 225 P CB 0.897 32.601 31.700 0.007 0.000 0.838 226 V N 3.276 123.204 119.914 0.025 0.000 2.359 226 V HA 0.027 4.147 4.120 -0.000 0.000 0.248 226 V C 1.720 177.828 176.094 0.023 0.000 1.091 226 V CA 0.775 63.096 62.300 0.036 0.000 1.103 226 V CB -0.741 31.086 31.823 0.008 0.000 1.176 226 V HN 0.760 nan 8.190 nan 0.000 0.488 227 A N 5.217 128.054 122.820 0.028 0.000 1.915 227 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 227 A C 1.439 179.031 177.584 0.013 0.000 1.198 227 A CA 1.809 53.856 52.037 0.017 0.000 0.647 227 A CB -0.052 18.958 19.000 0.017 0.000 0.825 227 A HN 0.729 nan 8.150 nan 0.000 0.456 228 K N -3.831 116.581 120.400 0.019 0.000 1.857 228 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 228 K C -1.080 175.526 176.600 0.011 0.000 0.924 228 K CA -0.311 55.984 56.287 0.012 0.000 0.788 228 K CB 1.384 33.892 32.500 0.014 0.000 1.861 228 K HN 0.235 nan 8.250 nan 0.000 0.658 229 A N 1.714 124.538 122.820 0.008 0.000 2.745 229 A HA 0.297 4.617 4.320 -0.000 0.000 0.301 229 A C -1.324 176.265 177.584 0.009 0.000 1.188 229 A CA -0.313 51.724 52.037 -0.000 0.000 0.746 229 A CB 0.711 19.704 19.000 -0.012 0.000 1.207 229 A HN 0.468 nan 8.150 nan 0.000 0.432 230 Q N 1.049 120.863 119.800 0.023 0.000 2.413 230 Q HA 0.315 4.655 4.340 -0.000 0.000 0.276 230 Q C -1.394 174.633 176.000 0.045 0.000 1.099 230 Q CA -0.783 55.040 55.803 0.034 0.000 0.814 230 Q CB 1.788 30.553 28.738 0.044 0.000 1.379 230 Q HN 0.606 nan 8.270 nan 0.000 0.436 231 D N 2.503 122.936 120.400 0.054 0.000 2.402 231 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 231 D C -0.898 175.487 176.300 0.142 0.000 1.226 231 D CA 0.320 54.369 54.000 0.081 0.000 0.918 231 D CB 0.720 41.576 40.800 0.093 0.000 1.043 231 D HN 0.159 nan 8.370 nan 0.000 0.506 232 V N 1.028 121.031 119.914 0.149 0.000 2.769 232 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 232 V C 0.666 176.874 176.094 0.190 0.000 1.061 232 V CA -0.843 61.588 62.300 0.218 0.000 0.931 232 V CB 2.334 34.325 31.823 0.280 0.000 1.010 232 V HN 0.511 nan 8.190 nan 0.000 0.433 233 G N 1.483 110.310 108.800 0.046 0.000 2.667 233 G HA2 0.701 4.661 3.960 -0.000 0.000 0.298 233 G HA3 0.701 4.661 3.960 -0.000 0.000 0.298 233 G C -1.090 173.716 174.900 -0.157 0.000 1.377 233 G CA -0.224 44.692 45.100 -0.307 0.000 0.964 233 G HN 1.128 nan 8.290 nan 0.000 0.493 234 A N 1.525 124.288 122.820 -0.095 0.000 2.842 234 A HA 0.635 4.955 4.320 -0.000 0.000 0.339 234 A C -0.551 176.984 177.584 -0.082 0.000 1.177 234 A CA -0.392 51.599 52.037 -0.077 0.000 0.797 234 A CB 0.664 19.605 19.000 -0.099 0.000 1.094 234 A HN 0.888 nan 8.150 nan 0.000 0.474 235 V N 2.064 121.921 119.914 -0.096 0.000 2.427 235 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 235 V C 0.964 177.027 176.094 -0.051 0.000 1.034 235 V CA 0.107 62.344 62.300 -0.106 0.000 0.893 235 V CB 1.374 33.112 31.823 -0.141 0.000 0.982 235 V HN 0.989 nan 8.190 nan 0.000 0.452 236 E N 3.424 123.591 120.200 -0.056 0.000 2.514 236 E HA 0.559 4.909 4.350 -0.000 0.000 0.215 236 E C 0.380 176.958 176.600 -0.036 0.000 0.946 236 E CA 0.218 56.602 56.400 -0.026 0.000 1.038 236 E CB 1.076 30.777 29.700 0.003 0.000 1.069 236 E HN 0.686 nan 8.360 nan 0.000 0.503 237 A N 0.841 123.618 122.820 -0.072 0.000 2.515 237 A HA 0.466 4.786 4.320 -0.000 0.000 0.296 237 A C -1.370 176.145 177.584 -0.115 0.000 1.094 237 A CA -0.741 51.268 52.037 -0.046 0.000 0.718 237 A CB 0.880 19.886 19.000 0.010 0.000 1.307 237 A HN 0.295 nan 8.150 nan 0.000 0.408 238 H N 0.583 119.625 119.070 -0.046 0.000 2.620 238 H HA 0.489 5.045 4.556 0.000 0.000 0.313 238 H C -0.180 175.116 175.328 -0.054 0.000 1.075 238 H CA 0.610 56.622 56.048 -0.061 0.000 1.397 238 H CB 1.085 30.819 29.762 -0.046 0.000 1.446 238 H HN 0.714 nan 8.280 nan 0.000 0.493 239 V N 0.793 120.718 119.914 0.018 0.000 3.232 239 V HA 0.523 4.643 4.120 -0.000 0.000 0.303 239 V C -0.744 175.350 176.094 -0.001 0.000 1.311 239 V CA -0.966 61.344 62.300 0.018 0.000 1.061 239 V CB 2.257 34.092 31.823 0.020 0.000 1.085 239 V HN 0.355 nan 8.190 nan 0.000 0.447 240 V N 0.721 120.653 119.914 0.030 0.000 2.419 240 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 240 V C -0.203 175.932 176.094 0.069 0.000 1.017 240 V CA -0.232 62.087 62.300 0.032 0.000 0.844 240 V CB 1.102 32.943 31.823 0.030 0.000 1.011 240 V HN 1.149 nan 8.190 nan 0.000 0.429 241 C N 2.867 122.221 119.300 0.090 0.000 2.370 241 C HA 0.749 5.209 4.460 -0.000 0.000 0.354 241 C C 0.747 175.810 174.990 0.122 0.000 1.218 241 C CA -0.410 58.685 59.018 0.129 0.000 2.154 241 C CB 1.276 29.128 27.740 0.186 0.000 2.391 241 C HN 0.810 nan 8.230 nan 0.000 0.540 242 S N 1.228 117.009 115.700 0.135 0.000 2.707 242 S HA 0.650 5.120 4.470 -0.000 0.000 0.312 242 S C -0.319 174.392 174.600 0.185 0.000 1.116 242 S CA -0.498 57.797 58.200 0.157 0.000 1.078 242 S CB 1.133 64.420 63.200 0.144 0.000 0.997 242 S HN 0.809 nan 8.310 nan 0.000 0.477 243 V N 0.275 120.293 119.914 0.173 0.000 3.155 243 V HA 1.035 5.155 4.120 -0.000 0.000 0.313 243 V C -0.113 175.991 176.094 0.017 0.000 1.162 243 V CA -1.441 60.930 62.300 0.119 0.000 1.048 243 V CB 1.318 33.186 31.823 0.075 0.000 1.092 243 V HN 0.825 nan 8.190 nan 0.000 0.447 244 A N 0.701 123.417 122.820 -0.173 0.000 2.366 244 A HA 0.784 5.104 4.320 -0.000 0.000 0.272 244 A C 1.361 178.863 177.584 -0.137 0.000 1.135 244 A CA 0.097 51.904 52.037 -0.383 0.000 0.804 244 A CB 0.801 19.511 19.000 -0.484 0.000 1.064 244 A HN 2.060 nan 8.150 nan 0.000 0.499 245 A N 2.268 125.029 122.820 -0.099 0.000 1.902 245 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 245 A C 1.620 179.175 177.584 -0.049 0.000 1.181 245 A CA 2.234 54.249 52.037 -0.036 0.000 0.623 245 A CB -0.763 18.191 19.000 -0.078 0.000 0.818 245 A HN 0.940 nan 8.150 nan 0.000 0.443 246 D N -0.259 120.097 120.400 -0.075 0.000 2.117 246 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 246 D C 1.790 178.061 176.300 -0.049 0.000 0.987 246 D CA 1.807 55.775 54.000 -0.053 0.000 0.829 246 D CB -0.806 39.966 40.800 -0.047 0.000 0.961 246 D HN 0.317 nan 8.370 nan 0.000 0.460 247 S N -0.226 115.433 115.700 -0.068 0.000 2.368 247 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 247 S C 1.697 176.252 174.600 -0.074 0.000 1.029 247 S CA 0.591 58.745 58.200 -0.078 0.000 0.988 247 S CB -0.433 62.716 63.200 -0.085 0.000 0.838 247 S HN 0.270 nan 8.310 nan 0.000 0.462 248 L N 2.311 123.510 121.223 -0.041 0.000 2.012 248 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 248 L C 2.336 179.193 176.870 -0.021 0.000 1.073 248 L CA 2.027 56.860 54.840 -0.012 0.000 0.748 248 L CB -1.218 40.880 42.059 0.064 0.000 0.891 248 L HN 0.235 nan 8.230 nan 0.000 0.431 249 A N -0.321 122.491 122.820 -0.013 0.000 1.851 249 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 249 A C 2.484 180.052 177.584 -0.027 0.000 1.195 249 A CA 2.370 54.400 52.037 -0.012 0.000 0.622 249 A CB -1.429 17.565 19.000 -0.011 0.000 0.831 249 A HN 0.625 nan 8.150 nan 0.000 0.444 250 A N -0.244 122.549 122.820 -0.045 0.000 1.883 250 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 250 A C 2.548 180.049 177.584 -0.137 0.000 1.186 250 A CA 2.522 54.507 52.037 -0.086 0.000 0.624 250 A CB -1.178 17.723 19.000 -0.164 0.000 0.822 250 A HN 1.177 nan 8.150 nan 0.000 0.444 251 A N -0.268 122.471 122.820 -0.135 0.000 1.865 251 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 251 A C 2.197 179.730 177.584 -0.086 0.000 1.191 251 A CA 1.661 53.620 52.037 -0.130 0.000 0.623 251 A CB -0.722 18.200 19.000 -0.130 0.000 0.826 251 A HN 0.489 nan 8.150 nan 0.000 0.444 252 L N -0.683 120.502 121.223 -0.063 0.000 2.083 252 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 252 L C 2.937 179.796 176.870 -0.017 0.000 1.083 252 L CA 1.508 56.319 54.840 -0.048 0.000 0.752 252 L CB -0.457 41.577 42.059 -0.041 0.000 0.899 252 L HN 0.524 nan 8.230 nan 0.000 0.433 253 S N 0.170 115.873 115.700 0.004 0.000 2.348 253 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 253 S C 2.033 176.725 174.600 0.152 0.000 1.033 253 S CA 1.178 59.414 58.200 0.061 0.000 1.010 253 S CB -0.234 62.996 63.200 0.051 0.000 0.891 253 S HN 0.290 nan 8.310 nan 0.000 0.442 254 L N 0.674 121.951 121.223 0.090 0.000 2.079 254 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 254 L C 2.539 179.448 176.870 0.065 0.000 1.081 254 L CA 1.155 56.079 54.840 0.140 0.000 0.752 254 L CB -0.509 41.534 42.059 -0.027 0.000 0.896 254 L HN 0.463 nan 8.230 nan 0.000 0.433 255 C N -1.218 118.067 119.300 -0.024 0.000 2.539 255 C HA 0.004 4.464 4.460 -0.000 0.000 0.268 255 C C 1.654 176.573 174.990 -0.118 0.000 1.395 255 C CA -0.381 58.587 59.018 -0.084 0.000 1.757 255 C CB -1.036 26.646 27.740 -0.097 0.000 1.851 255 C HN 0.257 nan 8.230 nan 0.000 0.545 256 R N 1.872 122.315 120.500 -0.095 0.000 2.391 256 R HA 0.439 4.779 4.340 -0.000 0.000 0.310 256 R C -1.007 175.147 176.300 -0.243 0.000 1.174 256 R CA -0.127 55.904 56.100 -0.115 0.000 1.118 256 R CB -0.195 30.076 30.300 -0.048 0.000 1.134 256 R HN 0.435 nan 8.270 nan 0.000 0.524 257 I N 6.461 126.830 120.570 -0.334 0.000 2.331 257 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 257 I C -1.929 174.057 176.117 -0.218 0.000 0.998 257 I CA -2.685 58.313 61.300 -0.504 0.000 1.267 257 I CB 1.720 39.484 38.000 -0.393 0.000 1.386 257 I HN 0.341 nan 8.210 nan 0.000 0.476 258 P HA -0.105 nan 4.420 nan 0.000 0.258 258 P C 0.438 177.717 177.300 -0.035 0.000 1.172 258 P CA 0.610 63.689 63.100 -0.036 0.000 0.762 258 P CB 0.487 32.201 31.700 0.023 0.000 0.764 259 A N 2.197 124.999 122.820 -0.030 0.000 2.945 259 A HA -0.226 4.094 4.320 -0.000 0.000 0.263 259 A C 1.068 178.634 177.584 -0.031 0.000 1.293 259 A CA 1.697 53.720 52.037 -0.022 0.000 0.944 259 A CB -2.303 16.692 19.000 -0.008 0.000 1.093 259 A HN 0.378 nan 8.150 nan 0.000 0.786 260 V N -1.475 118.407 119.914 -0.054 0.000 3.159 260 V HA 0.396 4.516 4.120 -0.000 0.000 0.234 260 V C 0.826 176.877 176.094 -0.072 0.000 1.313 260 V CA 1.483 63.748 62.300 -0.059 0.000 1.271 260 V CB 0.884 32.665 31.823 -0.069 0.000 1.053 260 V HN 1.656 nan 8.190 nan 0.000 0.476 261 S N -0.003 115.641 115.700 -0.093 0.000 2.567 261 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 261 S C -1.158 173.383 174.600 -0.099 0.000 1.152 261 S CA -0.302 57.841 58.200 -0.096 0.000 0.835 261 S CB 1.976 65.108 63.200 -0.112 0.000 1.115 261 S HN 0.762 nan 8.310 nan 0.000 0.459 262 V N -1.774 118.084 119.914 -0.094 0.000 2.715 262 V HA 0.819 4.939 4.120 -0.000 0.000 0.310 262 V C -3.136 172.887 176.094 -0.119 0.000 1.054 262 V CA -2.847 59.396 62.300 -0.095 0.000 0.928 262 V CB 0.925 32.697 31.823 -0.085 0.000 1.007 262 V HN 0.732 nan 8.190 nan 0.000 0.437 263 P HA 0.458 nan 4.420 nan 0.000 0.271 263 P C -0.765 176.429 177.300 -0.176 0.000 1.218 263 P CA 0.181 63.202 63.100 -0.132 0.000 0.780 263 P CB 0.441 32.078 31.700 -0.105 0.000 0.901 264 I N 2.819 123.268 120.570 -0.202 0.000 2.478 264 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 264 I C -0.364 175.606 176.117 -0.245 0.000 1.042 264 I CA -0.711 60.422 61.300 -0.278 0.000 1.067 264 I CB 1.512 39.309 38.000 -0.340 0.000 1.233 264 I HN 0.041 nan 8.210 nan 0.000 0.431 265 L N 6.475 127.557 121.223 -0.234 0.000 2.276 265 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 265 L C -0.023 176.607 176.870 -0.400 0.000 1.061 265 L CA -0.475 54.177 54.840 -0.314 0.000 0.807 265 L CB 0.764 42.705 42.059 -0.197 0.000 1.177 265 L HN 0.526 nan 8.230 nan 0.000 0.429 266 R N 3.239 123.412 120.500 -0.546 0.000 2.437 266 R HA 0.574 4.914 4.340 -0.000 0.000 0.310 266 R C -1.375 174.495 176.300 -0.718 0.000 0.955 266 R CA -0.557 55.255 56.100 -0.480 0.000 0.851 266 R CB 1.853 31.965 30.300 -0.313 0.000 1.161 266 R HN 0.282 nan 8.270 nan 0.000 0.446 267 F N 2.149 121.891 119.950 -0.346 0.000 2.480 267 F HA 0.467 4.994 4.527 0.000 0.000 0.329 267 F C -0.229 175.297 175.800 -0.456 0.000 1.091 267 F CA -0.746 57.111 58.000 -0.238 0.000 0.972 267 F CB 0.994 39.904 39.000 -0.150 0.000 1.150 267 F HN 0.318 nan 8.300 nan 0.000 0.467 268 Y N 0.670 121.037 120.300 0.111 0.000 2.562 268 Y HA 0.458 5.008 4.550 -0.000 0.000 0.343 268 Y C 1.306 177.261 175.900 0.091 0.000 1.025 268 Y CA -1.185 56.961 58.100 0.077 0.000 1.082 268 Y CB 1.622 40.103 38.460 0.035 0.000 1.264 268 Y HN 0.451 nan 8.280 nan 0.000 0.478 269 R N 0.104 120.741 120.500 0.230 0.000 2.103 269 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 269 R C 2.035 178.422 176.300 0.145 0.000 1.142 269 R CA 1.968 58.161 56.100 0.155 0.000 0.960 269 R CB -0.338 30.040 30.300 0.130 0.000 0.858 269 R HN 0.817 nan 8.270 nan 0.000 0.439 270 S N -0.980 114.817 115.700 0.162 0.000 2.442 270 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 270 S C 1.504 176.182 174.600 0.131 0.000 1.007 270 S CA 1.078 59.352 58.200 0.124 0.000 0.965 270 S CB 0.129 63.391 63.200 0.103 0.000 0.773 270 S HN 0.578 nan 8.310 nan 0.000 0.504 271 G N 0.434 109.335 108.800 0.168 0.000 2.179 271 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 271 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 271 G C -0.014 174.988 174.900 0.170 0.000 0.990 271 G CA -0.077 45.121 45.100 0.163 0.000 0.646 271 G HN 0.551 nan 8.290 nan 0.000 0.517 272 I N 1.401 122.078 120.570 0.179 0.000 2.575 272 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 272 I C 0.750 176.955 176.117 0.146 0.000 1.085 272 I CA -0.286 61.087 61.300 0.121 0.000 1.403 272 I CB 0.944 38.962 38.000 0.030 0.000 1.409 272 I HN 0.004 nan 8.210 nan 0.000 0.557 273 I N 5.229 125.798 120.570 -0.002 0.000 2.441 273 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 273 I C -0.085 175.941 176.117 -0.152 0.000 0.994 273 I CA -0.552 60.660 61.300 -0.147 0.000 1.144 273 I CB 1.872 39.725 38.000 -0.245 0.000 1.314 273 I HN 0.568 nan 8.210 nan 0.000 0.445 274 A N 6.436 129.173 122.820 -0.137 0.000 2.311 274 A HA 0.662 4.982 4.320 -0.000 0.000 0.306 274 A C -0.734 176.740 177.584 -0.183 0.000 1.189 274 A CA -0.484 51.480 52.037 -0.121 0.000 0.791 274 A CB 1.035 20.049 19.000 0.025 0.000 1.172 274 A HN 0.426 nan 8.150 nan 0.000 0.481 275 V N 3.437 123.241 119.914 -0.183 0.000 2.406 275 V HA 0.370 4.490 4.120 -0.000 0.000 0.272 275 V C 0.012 176.017 176.094 -0.148 0.000 1.043 275 V CA -0.247 61.948 62.300 -0.174 0.000 0.915 275 V CB 1.099 32.831 31.823 -0.150 0.000 0.988 275 V HN 0.605 nan 8.190 nan 0.000 0.466 276 V N 3.925 123.749 119.914 -0.150 0.000 2.555 276 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 276 V C 0.468 176.481 176.094 -0.135 0.000 1.038 276 V CA -0.815 61.405 62.300 -0.133 0.000 0.887 276 V CB 1.986 33.736 31.823 -0.122 0.000 0.991 276 V HN 0.964 nan 8.190 nan 0.000 0.434 277 A N 3.256 126.000 122.820 -0.127 0.000 2.438 277 A HA 0.573 4.893 4.320 -0.000 0.000 0.280 277 A C 0.746 178.257 177.584 -0.121 0.000 1.160 277 A CA 0.309 52.270 52.037 -0.127 0.000 0.821 277 A CB -0.173 18.747 19.000 -0.133 0.000 1.101 277 A HN 1.143 nan 8.150 nan 0.000 0.515 278 G N 3.099 111.826 108.800 -0.123 0.000 2.393 278 G HA2 0.483 4.443 3.960 -0.000 0.000 0.311 278 G HA3 0.483 4.443 3.960 -0.000 0.000 0.311 278 G C -0.020 174.831 174.900 -0.082 0.000 1.067 278 G CA -0.613 44.423 45.100 -0.105 0.000 1.000 278 G HN 0.737 nan 8.290 nan 0.000 0.422 279 L N 2.529 123.712 121.223 -0.067 0.000 2.499 279 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 279 L C 0.529 177.377 176.870 -0.037 0.000 1.195 279 L CA -0.109 54.698 54.840 -0.055 0.000 0.882 279 L CB 0.483 42.513 42.059 -0.048 0.000 1.133 279 L HN 0.273 nan 8.230 nan 0.000 0.483 280 L N 3.153 124.355 121.223 -0.036 0.000 2.371 280 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 280 L C 1.588 178.450 176.870 -0.014 0.000 1.124 280 L CA -0.305 54.521 54.840 -0.023 0.000 0.816 280 L CB 1.004 43.048 42.059 -0.026 0.000 1.129 280 L HN 0.640 nan 8.230 nan 0.000 0.448 281 T N -0.343 114.207 114.554 -0.006 0.000 2.759 281 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 281 T C 1.922 176.621 174.700 -0.003 0.000 1.042 281 T CA 1.827 63.925 62.100 -0.002 0.000 1.140 281 T CB -0.154 68.715 68.868 0.002 0.000 0.864 281 T HN 0.875 nan 8.240 nan 0.000 0.455 282 S N 1.410 117.108 115.700 -0.004 0.000 2.462 282 S HA 0.112 4.582 4.470 -0.000 0.000 0.243 282 S C 1.074 175.672 174.600 -0.003 0.000 1.003 282 S CA 0.482 58.681 58.200 -0.003 0.000 0.970 282 S CB -0.442 62.755 63.200 -0.005 0.000 0.762 282 S HN 0.610 nan 8.310 nan 0.000 0.510 283 A N 1.009 123.824 122.820 -0.007 0.000 2.239 283 A HA 0.774 5.094 4.320 -0.000 0.000 0.303 283 A C 0.998 178.580 177.584 -0.002 0.000 1.114 283 A CA -0.305 51.728 52.037 -0.007 0.000 0.871 283 A CB -0.044 18.946 19.000 -0.016 0.000 1.201 283 A HN 0.457 nan 8.150 nan 0.000 0.506 284 G N -1.214 107.587 108.800 0.001 0.000 2.783 284 G HA2 0.391 4.351 3.960 -0.000 0.000 0.182 284 G HA3 0.391 4.351 3.960 -0.000 0.000 0.182 284 G C -0.724 174.178 174.900 0.002 0.000 1.516 284 G CA -0.001 45.102 45.100 0.005 0.000 1.079 284 G HN 0.539 nan 8.290 nan 0.000 0.573 285 D N 0.874 121.278 120.400 0.006 0.000 3.179 285 D HA 0.255 4.895 4.640 -0.000 0.000 0.267 285 D C 0.383 176.685 176.300 0.004 0.000 1.348 285 D CA -0.164 53.839 54.000 0.005 0.000 0.897 285 D CB -0.122 40.684 40.800 0.012 0.000 1.062 285 D HN 0.093 nan 8.370 nan 0.000 0.494 286 L N 1.392 122.613 121.223 -0.005 0.000 2.667 286 L HA 0.008 4.348 4.340 -0.000 0.000 0.278 286 L C -1.375 175.482 176.870 -0.021 0.000 1.217 286 L CA -0.723 54.111 54.840 -0.010 0.000 0.935 286 L CB 0.120 42.163 42.059 -0.027 0.000 1.193 286 L HN -0.081 nan 8.230 nan 0.000 0.493 287 P HA 0.072 nan 4.420 nan 0.000 0.261 287 P C -0.534 176.734 177.300 -0.053 0.000 1.650 287 P CA -0.047 63.051 63.100 -0.002 0.000 0.846 287 P CB -0.032 31.694 31.700 0.043 0.000 1.758 288 L N 0.358 121.515 121.223 -0.111 0.000 2.307 288 L HA 0.503 4.843 4.340 -0.000 0.000 0.284 288 L C -0.491 176.251 176.870 -0.213 0.000 1.023 288 L CA 0.061 54.759 54.840 -0.236 0.000 0.810 288 L CB 1.031 42.906 42.059 -0.308 0.000 1.231 288 L HN -0.194 nan 8.230 nan 0.000 0.423 289 D N 5.583 125.831 120.400 -0.252 0.000 2.404 289 D HA 0.246 4.886 4.640 -0.000 0.000 0.267 289 D C -1.164 175.000 176.300 -0.226 0.000 1.194 289 D CA -0.186 53.709 54.000 -0.176 0.000 0.910 289 D CB 1.615 42.358 40.800 -0.096 0.000 1.090 289 D HN 0.334 nan 8.370 nan 0.000 0.511 290 L N 2.208 123.287 121.223 -0.240 0.000 2.295 290 L HA 0.579 4.919 4.340 -0.000 0.000 0.285 290 L C -0.430 176.363 176.870 -0.129 0.000 1.035 290 L CA -0.153 54.562 54.840 -0.208 0.000 0.806 290 L CB 1.353 43.284 42.059 -0.213 0.000 1.214 290 L HN 0.244 nan 8.230 nan 0.000 0.426 291 S N 3.227 118.868 115.700 -0.100 0.000 2.550 291 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 291 S C -1.373 173.163 174.600 -0.107 0.000 1.145 291 S CA -0.836 57.303 58.200 -0.102 0.000 0.852 291 S CB 1.577 64.720 63.200 -0.094 0.000 1.119 291 S HN 0.443 nan 8.310 nan 0.000 0.465 292 V N 2.471 122.303 119.914 -0.136 0.000 2.443 292 V HA 0.444 4.564 4.120 -0.000 0.000 0.293 292 V C -0.577 175.386 176.094 -0.218 0.000 1.021 292 V CA -0.588 61.612 62.300 -0.166 0.000 0.848 292 V CB 1.237 32.958 31.823 -0.169 0.000 0.998 292 V HN 0.914 nan 8.190 nan 0.000 0.424 293 I N 5.718 126.114 120.570 -0.290 0.000 2.352 293 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 293 I C -0.292 175.450 176.117 -0.625 0.000 1.036 293 I CA -0.132 60.909 61.300 -0.432 0.000 1.336 293 I CB 0.920 38.617 38.000 -0.504 0.000 1.407 293 I HN 0.374 nan 8.210 nan 0.000 0.497 294 L N 7.284 128.230 121.223 -0.461 0.000 2.257 294 L HA 0.442 4.782 4.340 -0.000 0.000 0.290 294 L C -0.232 176.435 176.870 -0.339 0.000 1.044 294 L CA -0.350 54.273 54.840 -0.362 0.000 0.810 294 L CB 0.380 42.339 42.059 -0.167 0.000 1.193 294 L HN 0.426 nan 8.230 nan 0.000 0.425 295 F N 1.085 121.042 119.950 0.012 0.000 2.375 295 F HA 0.113 4.641 4.527 -0.000 0.000 0.313 295 F C 1.345 177.187 175.800 0.070 0.000 1.176 295 F CA -0.411 57.607 58.000 0.031 0.000 1.142 295 F CB 0.423 39.442 39.000 0.031 0.000 1.275 295 F HN 0.432 nan 8.300 nan 0.000 0.544 296 N N -0.149 118.734 118.700 0.305 0.000 2.683 296 N HA -0.043 4.697 4.740 -0.000 0.000 0.256 296 N C -0.509 175.128 175.510 0.212 0.000 1.270 296 N CA -0.060 53.116 53.050 0.210 0.000 0.954 296 N CB -0.834 37.744 38.487 0.152 0.000 1.289 296 N HN 0.473 nan 8.380 nan 0.000 0.508 297 H N 0.002 119.150 119.070 0.130 0.000 3.064 297 H HA 0.220 4.776 4.556 0.000 0.000 0.329 297 H C -0.484 174.891 175.328 0.078 0.000 1.020 297 H CA -0.134 55.971 56.048 0.095 0.000 1.402 297 H CB 0.568 30.388 29.762 0.097 0.000 1.379 297 H HN 0.179 nan 8.280 nan 0.000 0.594 298 A N 4.932 127.609 122.820 -0.239 0.000 2.466 298 A HA 0.484 4.804 4.320 -0.000 0.000 0.291 298 A C 0.169 177.595 177.584 -0.264 0.000 1.234 298 A CA 0.067 52.039 52.037 -0.108 0.000 0.752 298 A CB 0.603 19.590 19.000 -0.022 0.000 1.153 298 A HN 1.166 nan 8.150 nan 0.000 0.458 299 S N 0.000 115.617 115.700 -0.138 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 299 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517