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 3db2_1_B DATA FIRST_RESID 2 DATA SEQUENCE YNPVGVAAIG LGRWAYVXAD AYTKSEKLKL VTCYSRTEDK REKFGKRYNC DATA SEQUENCE AGDATXEALL AREDVEXVII TVPNDKHAEV IEQCARSGKH IYVEKPISVS DATA SEQUENCE LDHAQRIDQV IKETGVKFLC GHSSRRLGAL RKXKEXIDTK EIGEVSSIEA DATA SEQUENCE VFSNERGLEL KKGNWRGEPA TAPGGPLTQL GVHQIDNLQF LLGPVARVFN DATA SEQUENCE FGKPXYTEVE NITVNQTLLE FEDGKQAYLG TNWACPGVFS INVYGTKANL DATA SEQUENCE FYQLDFSWWS NSDVTDEHST LIKREFAXXX XXXXXXILRD VKVDFESVDH DATA SEQUENCE LRVEVEEVAD VIRNGGETEI GAEASLRNLA VVLAAVKSVH EKRPVEIAEI DATA SEQUENCE IG 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 2 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 2 Y CB 0.000 38.451 38.460 -0.016 0.000 1.050 3 N N 0.936 119.763 118.700 0.213 0.000 2.418 3 N HA 0.402 5.142 4.740 0.000 0.000 0.277 3 N C -2.755 172.825 175.510 0.118 0.000 1.317 3 N CA -1.053 52.064 53.050 0.113 0.000 0.922 3 N CB -0.865 37.658 38.487 0.060 0.000 1.194 3 N HN 0.466 nan 8.380 nan 0.000 0.485 4 P HA -0.028 nan 4.420 nan 0.000 0.264 4 P C 0.089 177.406 177.300 0.028 0.000 1.173 4 P CA -0.201 62.950 63.100 0.085 0.000 0.761 4 P CB 0.563 32.296 31.700 0.054 0.000 0.794 5 V N 3.680 123.592 119.914 -0.004 0.000 2.572 5 V HA 0.183 4.303 4.120 0.000 0.000 0.291 5 V C 1.336 177.410 176.094 -0.034 0.000 1.039 5 V CA 0.389 62.657 62.300 -0.052 0.000 1.055 5 V CB 0.412 32.173 31.823 -0.104 0.000 0.969 5 V HN 0.766 nan 8.190 nan 0.000 0.482 6 G N 4.774 113.557 108.800 -0.029 0.000 2.343 6 G HA2 0.447 4.407 3.960 0.000 0.000 0.254 6 G HA3 0.447 4.407 3.960 0.000 0.000 0.254 6 G C -0.347 174.537 174.900 -0.027 0.000 1.277 6 G CA 0.193 45.285 45.100 -0.012 0.000 0.909 6 G HN 1.076 nan 8.290 nan 0.000 0.502 7 V N 0.179 120.079 119.914 -0.024 0.000 2.962 7 V HA 0.979 5.099 4.120 0.000 0.000 0.313 7 V C -0.110 175.977 176.094 -0.012 0.000 1.099 7 V CA -0.789 61.479 62.300 -0.053 0.000 0.971 7 V CB 1.663 33.394 31.823 -0.153 0.000 1.028 7 V HN 1.425 nan 8.190 nan 0.000 0.430 8 A N 2.453 125.262 122.820 -0.018 0.000 2.454 8 A HA 1.029 5.349 4.320 0.000 0.000 0.302 8 A C -0.196 177.380 177.584 -0.015 0.000 1.079 8 A CA -0.402 51.643 52.037 0.013 0.000 0.731 8 A CB 1.794 20.809 19.000 0.025 0.000 1.299 8 A HN 2.397 nan 8.150 nan 0.000 0.413 9 A N 1.442 124.245 122.820 -0.029 0.000 2.288 9 A HA 0.743 5.063 4.320 0.000 0.000 0.320 9 A C -0.628 176.879 177.584 -0.128 0.000 1.217 9 A CA -0.311 51.661 52.037 -0.107 0.000 0.840 9 A CB 0.127 18.983 19.000 -0.241 0.000 1.179 9 A HN 0.710 nan 8.150 nan 0.000 0.504 10 I N 1.750 122.288 120.570 -0.053 0.000 2.465 10 I HA 0.600 4.770 4.170 0.000 0.000 0.291 10 I C 0.602 176.715 176.117 -0.006 0.000 1.014 10 I CA -0.309 61.000 61.300 0.015 0.000 1.093 10 I CB 1.911 39.968 38.000 0.094 0.000 1.267 10 I HN 1.058 nan 8.210 nan 0.000 0.431 11 G N 6.260 115.035 108.800 -0.042 0.000 3.421 11 G HA2 -0.160 3.800 3.960 0.000 0.000 0.656 11 G HA3 -0.160 3.800 3.960 0.000 0.000 0.656 11 G C -0.726 174.120 174.900 -0.090 0.000 1.007 11 G CA -0.793 44.286 45.100 -0.035 0.000 0.811 11 G HN 0.616 nan 8.290 nan 0.000 0.433 12 L N 2.813 123.969 121.223 -0.111 0.000 3.100 12 L HA 0.469 4.809 4.340 0.000 0.000 0.259 12 L C 1.580 178.537 176.870 0.146 0.000 1.316 12 L CA -0.128 54.631 54.840 -0.136 0.000 0.992 12 L CB 0.264 42.135 42.059 -0.314 0.000 1.390 12 L HN 0.722 nan 8.230 nan 0.000 0.550 13 G N -0.258 108.638 108.800 0.159 0.000 2.489 13 G HA2 0.322 4.282 3.960 0.000 0.000 0.271 13 G HA3 0.322 4.282 3.960 0.000 0.000 0.271 13 G C 1.204 176.314 174.900 0.350 0.000 1.427 13 G CA 0.405 45.635 45.100 0.217 0.000 1.057 13 G HN 0.306 nan 8.290 nan 0.000 0.532 14 R N -1.015 119.659 120.500 0.289 0.000 2.122 14 R HA -0.168 4.172 4.340 0.000 0.000 0.236 14 R C 2.383 178.933 176.300 0.417 0.000 1.129 14 R CA 2.278 58.561 56.100 0.305 0.000 0.925 14 R CB -1.993 28.464 30.300 0.262 0.000 0.850 14 R HN 0.799 nan 8.270 nan 0.000 0.431 15 W N 1.029 122.469 121.300 0.232 0.000 2.392 15 W HA -0.074 4.586 4.660 0.000 0.000 0.279 15 W C 2.145 178.813 176.519 0.248 0.000 1.225 15 W CA 1.354 58.843 57.345 0.240 0.000 1.233 15 W CB -0.220 29.375 29.460 0.224 0.000 1.122 15 W HN 0.528 nan 8.180 nan 0.000 0.561 16 A N -0.181 122.786 122.820 0.246 0.000 1.972 16 A HA -0.244 4.076 4.320 0.000 0.000 0.219 16 A C 1.586 179.197 177.584 0.044 0.000 1.169 16 A CA 1.540 53.621 52.037 0.072 0.000 0.635 16 A CB -1.279 17.724 19.000 0.004 0.000 0.810 16 A HN 0.445 nan 8.150 nan 0.000 0.446 17 Y N -0.431 119.947 120.300 0.130 0.000 2.286 17 Y HA 0.047 4.598 4.550 0.000 0.000 0.293 17 Y C 1.600 177.471 175.900 -0.049 0.000 1.124 17 Y CA 0.374 58.590 58.100 0.194 0.000 1.178 17 Y CB -0.649 37.963 38.460 0.254 0.000 1.010 17 Y HN 0.025 nan 8.280 nan 0.000 0.536 21 D N 1.309 121.486 120.400 -0.371 0.000 2.158 21 D HA -0.075 4.565 4.640 0.000 0.000 0.197 21 D C 1.955 178.139 176.300 -0.192 0.000 0.995 21 D CA 1.911 55.847 54.000 -0.107 0.000 0.846 21 D CB -0.155 40.634 40.800 -0.018 0.000 0.941 21 D HN 0.602 nan 8.370 nan 0.000 0.456 22 A N 0.161 122.822 122.820 -0.264 0.000 1.871 22 A HA -0.075 4.245 4.320 0.000 0.000 0.211 22 A C 2.066 179.542 177.584 -0.179 0.000 1.207 22 A CA 0.902 52.819 52.037 -0.200 0.000 0.620 22 A CB -0.996 17.881 19.000 -0.205 0.000 0.860 22 A HN 0.375 nan 8.150 nan 0.000 0.450 23 Y N 0.853 121.034 120.300 -0.199 0.000 2.352 23 Y HA -0.034 4.516 4.550 0.000 0.000 0.292 23 Y C 1.961 177.778 175.900 -0.137 0.000 1.136 23 Y CA 1.469 59.462 58.100 -0.178 0.000 1.227 23 Y CB -1.615 36.712 38.460 -0.221 0.000 0.991 23 Y HN 0.236 nan 8.280 nan 0.000 0.545 24 T N -2.258 112.037 114.554 -0.433 0.000 3.284 24 T HA 0.096 4.446 4.350 0.000 0.000 0.252 24 T C 0.997 175.638 174.700 -0.097 0.000 1.144 24 T CA 0.234 62.193 62.100 -0.234 0.000 1.021 24 T CB -0.396 68.276 68.868 -0.327 0.000 0.984 24 T HN 0.496 nan 8.240 nan 0.000 0.545 25 K N 0.718 121.071 120.400 -0.078 0.000 2.379 25 K HA 0.224 4.544 4.320 0.000 0.000 0.194 25 K C 0.906 177.496 176.600 -0.018 0.000 1.031 25 K CA -0.152 56.108 56.287 -0.044 0.000 1.037 25 K CB 0.380 32.851 32.500 -0.049 0.000 0.824 25 K HN 0.253 nan 8.250 nan 0.000 0.516 26 S N 0.818 116.520 115.700 0.002 0.000 2.545 26 S HA 0.160 4.630 4.470 0.000 0.000 0.275 26 S C 1.334 175.944 174.600 0.017 0.000 1.299 26 S CA 0.222 58.431 58.200 0.014 0.000 1.048 26 S CB 1.235 64.455 63.200 0.033 0.000 0.938 26 S HN 0.387 nan 8.310 nan 0.000 0.496 27 E N 4.400 124.605 120.200 0.009 0.000 2.038 27 E HA -0.199 4.152 4.350 0.000 0.000 0.195 27 E C 1.613 178.227 176.600 0.023 0.000 1.000 27 E CA 1.897 58.300 56.400 0.006 0.000 0.803 27 E CB -0.767 28.928 29.700 -0.009 0.000 0.750 27 E HN 0.857 nan 8.360 nan 0.000 0.448 28 K N -1.096 119.325 120.400 0.034 0.000 2.442 28 K HA 0.171 4.492 4.320 0.000 0.000 0.198 28 K C 0.362 176.990 176.600 0.047 0.000 1.042 28 K CA 0.278 56.606 56.287 0.068 0.000 0.958 28 K CB -0.150 32.392 32.500 0.070 0.000 0.766 28 K HN 0.301 nan 8.250 nan 0.000 0.474 29 L N -0.637 120.606 121.223 0.033 0.000 2.309 29 L HA 0.363 4.704 4.340 0.000 0.000 0.261 29 L C -0.721 176.174 176.870 0.042 0.000 1.021 29 L CA -0.995 53.859 54.840 0.023 0.000 0.823 29 L CB 2.259 44.332 42.059 0.023 0.000 1.366 29 L HN -0.406 nan 8.230 nan 0.000 0.423 30 K N 1.970 122.393 120.400 0.038 0.000 2.615 30 K HA 0.422 4.742 4.320 0.000 0.000 0.249 30 K C -1.603 175.036 176.600 0.066 0.000 0.977 30 K CA -0.640 55.676 56.287 0.049 0.000 0.833 30 K CB 1.640 34.160 32.500 0.032 0.000 1.208 30 K HN 0.518 nan 8.250 nan 0.000 0.443 31 L N 5.798 127.082 121.223 0.102 0.000 2.342 31 L HA 0.386 4.726 4.340 0.000 0.000 0.285 31 L C 0.687 177.615 176.870 0.097 0.000 1.095 31 L CA 0.536 55.454 54.840 0.130 0.000 0.843 31 L CB 0.802 42.965 42.059 0.174 0.000 1.201 31 L HN 0.591 nan 8.230 nan 0.000 0.445 32 V N 3.568 123.531 119.914 0.082 0.000 2.575 32 V HA 0.169 4.289 4.120 0.000 0.000 0.242 32 V C 1.060 177.205 176.094 0.084 0.000 1.045 32 V CA 1.464 63.805 62.300 0.067 0.000 1.065 32 V CB 0.127 31.977 31.823 0.046 0.000 0.717 32 V HN 0.934 nan 8.190 nan 0.000 0.467 33 T N -1.836 112.779 114.554 0.102 0.000 2.649 33 T HA 0.509 4.859 4.350 0.000 0.000 0.305 33 T C -1.999 172.778 174.700 0.129 0.000 1.409 33 T CA 0.089 62.258 62.100 0.115 0.000 1.021 33 T CB 1.306 70.225 68.868 0.084 0.000 1.726 33 T HN 0.551 nan 8.240 nan 0.000 0.475 34 C N 0.922 120.290 119.300 0.114 0.000 3.284 34 C HA 0.883 5.344 4.460 0.000 0.000 0.338 34 C C -2.077 172.964 174.990 0.085 0.000 1.237 34 C CA -1.023 58.011 59.018 0.028 0.000 1.276 34 C CB 0.282 28.008 27.740 -0.023 0.000 1.601 34 C HN 1.058 nan 8.230 nan 0.000 0.494 35 Y N 2.116 122.349 120.300 -0.111 0.000 2.361 35 Y HA 0.712 5.263 4.550 0.000 0.000 0.328 35 Y C -0.481 175.376 175.900 -0.072 0.000 1.044 35 Y CA 0.246 58.310 58.100 -0.059 0.000 1.085 35 Y CB 1.703 40.142 38.460 -0.035 0.000 1.194 35 Y HN 1.305 nan 8.280 nan 0.000 0.438 36 S N 4.064 119.283 115.700 -0.802 0.000 2.599 36 S HA 0.751 5.222 4.470 0.000 0.000 0.287 36 S C 0.880 174.946 174.600 -0.890 0.000 1.105 36 S CA 0.058 57.823 58.200 -0.725 0.000 0.899 36 S CB 1.459 64.476 63.200 -0.305 0.000 1.100 36 S HN 1.210 nan 8.310 nan 0.000 0.482 37 R N 1.475 121.648 120.500 -0.547 0.000 2.132 37 R HA -0.030 4.311 4.340 0.000 0.000 0.233 37 R C 1.287 177.488 176.300 -0.165 0.000 1.125 37 R CA 2.530 58.473 56.100 -0.262 0.000 0.914 37 R CB -2.450 27.786 30.300 -0.107 0.000 0.845 37 R HN 0.812 nan 8.270 nan 0.000 0.431 38 T N 0.845 115.327 114.554 -0.121 0.000 2.771 38 T HA 0.388 4.739 4.350 0.000 0.000 0.277 38 T C 1.702 176.375 174.700 -0.044 0.000 0.919 38 T CA 0.520 62.586 62.100 -0.057 0.000 1.163 38 T CB 0.769 69.615 68.868 -0.035 0.000 0.876 38 T HN 0.728 nan 8.240 nan 0.000 0.545 39 E N 3.025 123.215 120.200 -0.017 0.000 2.136 39 E HA -0.297 4.053 4.350 0.000 0.000 0.202 39 E C 1.718 178.334 176.600 0.026 0.000 1.019 39 E CA 2.045 58.451 56.400 0.009 0.000 0.819 39 E CB -0.811 28.902 29.700 0.021 0.000 0.739 39 E HN 0.779 nan 8.360 nan 0.000 0.458 40 D N -0.612 119.803 120.400 0.025 0.000 2.149 40 D HA -0.039 4.601 4.640 0.000 0.000 0.201 40 D C 2.059 178.398 176.300 0.065 0.000 0.972 40 D CA 1.242 55.266 54.000 0.040 0.000 0.835 40 D CB -0.015 40.803 40.800 0.030 0.000 0.966 40 D HN 0.510 nan 8.370 nan 0.000 0.476 41 K N 0.009 120.443 120.400 0.056 0.000 2.026 41 K HA -0.073 4.247 4.320 0.000 0.000 0.208 41 K C 2.194 178.867 176.600 0.121 0.000 1.048 41 K CA 0.889 57.231 56.287 0.093 0.000 0.929 41 K CB -0.055 32.468 32.500 0.039 0.000 0.713 41 K HN 0.132 nan 8.250 nan 0.000 0.439 42 R N 0.662 121.196 120.500 0.056 0.000 2.152 42 R HA -0.135 4.206 4.340 0.000 0.000 0.232 42 R C 2.647 179.032 176.300 0.143 0.000 1.117 42 R CA 1.591 57.740 56.100 0.082 0.000 0.981 42 R CB -0.508 29.811 30.300 0.031 0.000 0.870 42 R HN 0.420 nan 8.270 nan 0.000 0.451 43 E N 2.340 122.607 120.200 0.112 0.000 2.028 43 E HA -0.145 4.205 4.350 0.000 0.000 0.190 43 E C 1.838 178.511 176.600 0.123 0.000 0.984 43 E CA 1.085 57.545 56.400 0.100 0.000 0.800 43 E CB -0.338 29.402 29.700 0.066 0.000 0.758 43 E HN 0.372 nan 8.360 nan 0.000 0.448 44 K N -1.023 119.467 120.400 0.150 0.000 2.009 44 K HA -0.084 4.236 4.320 0.000 0.000 0.210 44 K C 2.118 178.866 176.600 0.245 0.000 1.049 44 K CA 1.578 57.970 56.287 0.174 0.000 0.929 44 K CB -0.426 32.194 32.500 0.199 0.000 0.714 44 K HN 0.394 nan 8.250 nan 0.000 0.440 45 F N 1.329 121.398 119.950 0.200 0.000 2.069 45 F HA -0.175 4.352 4.527 0.000 0.000 0.298 45 F C 2.220 178.072 175.800 0.087 0.000 1.113 45 F CA 2.028 60.080 58.000 0.087 0.000 1.214 45 F CB -0.650 38.312 39.000 -0.063 0.000 0.978 45 F HN 0.044 nan 8.300 nan 0.000 0.474 46 G N -0.136 108.808 108.800 0.239 0.000 2.422 46 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 46 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 46 G C 1.767 176.671 174.900 0.007 0.000 1.140 46 G CA 0.542 45.722 45.100 0.133 0.000 0.775 46 G HN 0.261 nan 8.290 nan 0.000 0.545 47 K N 0.372 120.771 120.400 -0.001 0.000 2.031 47 K HA -0.069 4.251 4.320 0.000 0.000 0.205 47 K C 2.611 179.125 176.600 -0.144 0.000 1.049 47 K CA 1.011 57.270 56.287 -0.047 0.000 0.939 47 K CB -0.088 32.395 32.500 -0.030 0.000 0.717 47 K HN 0.167 nan 8.250 nan 0.000 0.438 48 R N 0.174 120.538 120.500 -0.226 0.000 2.117 48 R HA -0.173 4.168 4.340 0.000 0.000 0.243 48 R C 1.087 176.984 176.300 -0.673 0.000 1.143 48 R CA 1.817 57.631 56.100 -0.477 0.000 0.968 48 R CB -0.512 29.444 30.300 -0.573 0.000 0.863 48 R HN 0.249 nan 8.270 nan 0.000 0.444 49 Y N -1.269 118.798 120.300 -0.390 0.000 2.531 49 Y HA 0.293 4.843 4.550 0.000 0.000 0.249 49 Y C 0.817 176.585 175.900 -0.219 0.000 1.168 49 Y CA 0.318 58.184 58.100 -0.391 0.000 1.226 49 Y CB -0.354 37.683 38.460 -0.705 0.000 1.177 49 Y HN 0.381 nan 8.280 nan 0.000 0.527 50 N N -0.063 118.603 118.700 -0.057 0.000 2.746 50 N HA -0.170 4.571 4.740 0.000 0.000 0.250 50 N C -0.027 175.498 175.510 0.024 0.000 1.055 50 N CA 0.825 53.865 53.050 -0.016 0.000 0.699 50 N CB -2.239 36.236 38.487 -0.019 0.000 0.919 50 N HN 0.578 nan 8.380 nan 0.000 0.548 51 C N -2.816 116.514 119.300 0.051 0.000 3.235 51 C HA 1.047 5.508 4.460 0.000 0.000 0.351 51 C C 1.143 176.193 174.990 0.100 0.000 1.520 51 C CA -0.385 58.688 59.018 0.091 0.000 1.474 51 C CB 1.557 29.387 27.740 0.150 0.000 2.019 51 C HN 1.990 nan 8.230 nan 0.000 0.446 52 A N 0.018 122.900 122.820 0.104 0.000 2.257 52 A HA 0.818 5.139 4.320 0.000 0.000 0.289 52 A C 0.304 177.964 177.584 0.126 0.000 1.095 52 A CA 0.265 52.358 52.037 0.095 0.000 0.836 52 A CB -0.146 18.898 19.000 0.074 0.000 1.111 52 A HN 2.158 nan 8.150 nan 0.000 0.497 53 G N 0.069 108.935 108.800 0.110 0.000 2.513 53 G HA2 0.543 4.504 3.960 0.000 0.000 0.317 53 G HA3 0.543 4.504 3.960 0.000 0.000 0.317 53 G C -1.317 173.649 174.900 0.110 0.000 1.277 53 G CA -0.362 44.809 45.100 0.118 0.000 0.955 53 G HN 0.593 nan 8.290 nan 0.000 0.484 54 D N 0.877 121.364 120.400 0.144 0.000 2.269 54 D HA 0.472 5.112 4.640 0.000 0.000 0.244 54 D C 1.236 177.650 176.300 0.189 0.000 0.992 54 D CA -0.150 53.927 54.000 0.130 0.000 0.894 54 D CB 2.451 43.303 40.800 0.087 0.000 1.248 54 D HN 0.347 nan 8.370 nan 0.000 0.468 55 A N 1.430 124.326 122.820 0.126 0.000 1.902 55 A HA -0.043 4.277 4.320 0.000 0.000 0.217 55 A C 1.069 178.780 177.584 0.213 0.000 1.181 55 A CA 1.654 53.773 52.037 0.136 0.000 0.623 55 A CB -0.259 18.785 19.000 0.075 0.000 0.818 55 A HN 0.642 nan 8.150 nan 0.000 0.443 59 A N 1.936 124.707 122.820 -0.081 0.000 1.877 59 A HA -0.017 4.303 4.320 0.000 0.000 0.216 59 A C 2.708 180.266 177.584 -0.043 0.000 1.186 59 A CA 2.671 54.680 52.037 -0.046 0.000 0.620 59 A CB -1.338 17.647 19.000 -0.024 0.000 0.822 59 A HN 0.320 nan 8.150 nan 0.000 0.443 60 L N -0.881 120.301 121.223 -0.069 0.000 2.013 60 L HA -0.043 4.298 4.340 0.000 0.000 0.212 60 L C 2.686 179.531 176.870 -0.040 0.000 1.073 60 L CA 2.632 57.444 54.840 -0.047 0.000 0.753 60 L CB -1.731 40.282 42.059 -0.076 0.000 0.890 60 L HN 0.497 nan 8.230 nan 0.000 0.432 61 L N -0.589 120.597 121.223 -0.061 0.000 2.395 61 L HA 0.103 4.444 4.340 0.000 0.000 0.218 61 L C 3.086 179.940 176.870 -0.027 0.000 1.130 61 L CA 0.801 55.616 54.840 -0.041 0.000 0.826 61 L CB -0.574 41.453 42.059 -0.053 0.000 0.941 61 L HN 0.493 nan 8.230 nan 0.000 0.451 62 A N 0.079 122.882 122.820 -0.028 0.000 1.883 62 A HA -0.156 4.164 4.320 0.000 0.000 0.217 62 A C 1.296 178.875 177.584 -0.009 0.000 1.186 62 A CA 0.627 52.653 52.037 -0.018 0.000 0.624 62 A CB -0.471 18.518 19.000 -0.017 0.000 0.822 62 A HN 0.292 nan 8.150 nan 0.000 0.444 63 R N 0.565 121.062 120.500 -0.006 0.000 3.924 63 R HA 0.027 4.367 4.340 0.000 0.000 0.279 63 R C 1.459 177.762 176.300 0.005 0.000 0.562 63 R CA 0.398 56.499 56.100 0.003 0.000 1.007 63 R CB -0.365 29.939 30.300 0.006 0.000 0.920 63 R HN 0.725 nan 8.270 nan 0.000 0.332 64 E N 3.482 123.686 120.200 0.006 0.000 2.097 64 E HA -0.265 4.085 4.350 0.000 0.000 0.196 64 E C 1.227 177.834 176.600 0.010 0.000 1.000 64 E CA 1.891 58.296 56.400 0.008 0.000 0.804 64 E CB -0.521 29.183 29.700 0.007 0.000 0.740 64 E HN 0.789 nan 8.360 nan 0.000 0.454 65 D N -0.112 120.294 120.400 0.011 0.000 2.315 65 D HA -0.071 4.570 4.640 0.000 0.000 0.211 65 D C 0.637 176.944 176.300 0.011 0.000 0.977 65 D CA 1.017 55.024 54.000 0.011 0.000 0.894 65 D CB -0.745 40.064 40.800 0.015 0.000 0.910 65 D HN 0.408 nan 8.370 nan 0.000 0.490 66 V N 0.557 120.478 119.914 0.013 0.000 2.383 66 V HA 0.273 4.393 4.120 0.000 0.000 0.275 66 V C 0.448 176.557 176.094 0.025 0.000 1.036 66 V CA -0.663 61.645 62.300 0.014 0.000 0.889 66 V CB 1.256 33.087 31.823 0.013 0.000 0.985 66 V HN -0.048 nan 8.190 nan 0.000 0.459 70 I N 3.530 124.097 120.570 -0.004 0.000 2.466 70 I HA 0.510 4.681 4.170 0.000 0.000 0.279 70 I C -0.719 175.448 176.117 0.084 0.000 1.033 70 I CA -0.350 60.977 61.300 0.045 0.000 1.123 70 I CB 1.615 39.533 38.000 -0.136 0.000 1.237 70 I HN 0.529 nan 8.210 nan 0.000 0.460 71 I N 5.801 126.435 120.570 0.107 0.000 2.312 71 I HA 0.217 4.387 4.170 0.000 0.000 0.290 71 I C 0.490 176.673 176.117 0.109 0.000 1.008 71 I CA -0.132 61.205 61.300 0.062 0.000 1.226 71 I CB 1.401 39.395 38.000 -0.009 0.000 1.371 71 I HN 0.557 nan 8.210 nan 0.000 0.468 72 T N 3.255 117.901 114.554 0.154 0.000 3.532 72 T HA 0.407 4.757 4.350 0.000 0.000 0.241 72 T C -0.234 174.572 174.700 0.176 0.000 1.238 72 T CA -0.593 61.649 62.100 0.236 0.000 1.405 72 T CB -0.159 68.910 68.868 0.334 0.000 0.971 72 T HN 0.335 nan 8.240 nan 0.000 0.640 73 V N -1.668 118.358 119.914 0.186 0.000 2.966 73 V HA 0.805 4.926 4.120 0.000 0.000 0.317 73 V C -2.742 173.393 176.094 0.068 0.000 1.070 73 V CA -3.128 59.244 62.300 0.121 0.000 1.008 73 V CB 0.829 32.729 31.823 0.128 0.000 1.070 73 V HN 0.151 nan 8.190 nan 0.000 0.457 74 P HA 0.043 nan 4.420 nan 0.000 0.261 74 P C 0.393 177.487 177.300 -0.344 0.000 1.165 74 P CA 0.539 63.504 63.100 -0.224 0.000 0.759 74 P CB 0.187 31.766 31.700 -0.202 0.000 0.772 75 N N 2.707 121.084 118.700 -0.539 0.000 2.096 75 N HA -0.194 4.546 4.740 0.000 0.000 0.195 75 N C 0.938 176.167 175.510 -0.468 0.000 1.017 75 N CA 1.523 54.073 53.050 -0.832 0.000 0.870 75 N CB -0.491 37.773 38.487 -0.371 0.000 1.024 75 N HN 0.561 nan 8.380 nan 0.000 0.434 76 D N -0.203 120.070 120.400 -0.212 0.000 2.310 76 D HA -0.089 4.551 4.640 0.000 0.000 0.212 76 D C 1.384 177.733 176.300 0.081 0.000 0.965 76 D CA 0.689 54.676 54.000 -0.023 0.000 0.879 76 D CB 0.162 40.940 40.800 -0.037 0.000 0.921 76 D HN 0.198 nan 8.370 nan 0.000 0.510 77 K N -0.232 120.163 120.400 -0.009 0.000 2.353 77 K HA 0.027 4.347 4.320 0.000 0.000 0.195 77 K C 1.568 178.244 176.600 0.127 0.000 1.031 77 K CA 0.001 56.315 56.287 0.045 0.000 1.079 77 K CB -0.358 32.158 32.500 0.028 0.000 0.857 77 K HN 0.395 nan 8.250 nan 0.000 0.535 78 H N -0.368 118.733 119.070 0.052 0.000 2.289 78 H HA -0.103 4.454 4.556 0.000 0.000 0.296 78 H C 2.284 177.629 175.328 0.028 0.000 1.091 78 H CA 1.428 57.505 56.048 0.049 0.000 1.274 78 H CB 0.022 29.825 29.762 0.069 0.000 1.364 78 H HN 0.482 nan 8.280 nan 0.000 0.490 79 A N 1.495 124.391 122.820 0.127 0.000 1.858 79 A HA -0.234 4.086 4.320 0.000 0.000 0.216 79 A C 2.210 179.767 177.584 -0.045 0.000 1.190 79 A CA 1.948 53.974 52.037 -0.019 0.000 0.617 79 A CB -0.505 18.365 19.000 -0.216 0.000 0.827 79 A HN 0.714 nan 8.150 nan 0.000 0.443 80 E N -0.221 119.943 120.200 -0.059 0.000 2.274 80 E HA -0.053 4.298 4.350 0.000 0.000 0.194 80 E C 1.565 178.160 176.600 -0.008 0.000 0.996 80 E CA 1.201 57.573 56.400 -0.046 0.000 0.840 80 E CB -0.392 29.282 29.700 -0.045 0.000 0.772 80 E HN 0.357 nan 8.360 nan 0.000 0.491 81 V N 1.463 121.393 119.914 0.025 0.000 2.407 81 V HA -0.169 3.952 4.120 0.000 0.000 0.245 81 V C 2.363 178.474 176.094 0.028 0.000 1.041 81 V CA 1.122 63.444 62.300 0.036 0.000 1.040 81 V CB -0.409 31.458 31.823 0.072 0.000 0.671 81 V HN 0.237 nan 8.190 nan 0.000 0.455 82 I N 0.180 120.775 120.570 0.042 0.000 2.127 82 I HA -0.267 3.903 4.170 0.000 0.000 0.241 82 I C 2.656 178.780 176.117 0.012 0.000 1.075 82 I CA 1.821 63.150 61.300 0.047 0.000 1.334 82 I CB -0.381 37.670 38.000 0.085 0.000 1.040 82 I HN 0.382 nan 8.210 nan 0.000 0.405 83 E N 0.321 120.515 120.200 -0.010 0.000 2.033 83 E HA -0.356 3.995 4.350 0.000 0.000 0.199 83 E C 2.143 178.727 176.600 -0.027 0.000 1.011 83 E CA 1.767 58.149 56.400 -0.030 0.000 0.815 83 E CB -0.258 29.415 29.700 -0.045 0.000 0.755 83 E HN 0.464 nan 8.360 nan 0.000 0.451 84 Q N 0.185 119.971 119.800 -0.024 0.000 2.062 84 Q HA -0.249 4.091 4.340 0.000 0.000 0.209 84 Q C 2.319 178.303 176.000 -0.027 0.000 0.996 84 Q CA 2.357 58.143 55.803 -0.028 0.000 0.859 84 Q CB -0.177 28.544 28.738 -0.029 0.000 0.920 84 Q HN 0.358 nan 8.270 nan 0.000 0.415 85 C N -0.414 118.877 119.300 -0.015 0.000 2.446 85 C HA -0.002 4.459 4.460 0.000 0.000 0.277 85 C C 2.818 177.798 174.990 -0.017 0.000 1.275 85 C CA 0.644 59.655 59.018 -0.011 0.000 1.727 85 C CB -1.291 26.454 27.740 0.008 0.000 2.010 85 C HN 0.709 nan 8.230 nan 0.000 0.486 86 A N 0.453 123.263 122.820 -0.016 0.000 2.015 86 A HA -0.145 4.175 4.320 0.000 0.000 0.219 86 A C 2.162 179.718 177.584 -0.047 0.000 1.163 86 A CA 1.116 53.133 52.037 -0.035 0.000 0.646 86 A CB -0.487 18.492 19.000 -0.034 0.000 0.806 86 A HN 0.683 nan 8.150 nan 0.000 0.448 87 R N -0.060 120.417 120.500 -0.039 0.000 2.280 87 R HA 0.038 4.378 4.340 0.000 0.000 0.207 87 R C 0.706 176.985 176.300 -0.036 0.000 1.043 87 R CA 1.021 57.098 56.100 -0.039 0.000 1.006 87 R CB -0.038 30.240 30.300 -0.035 0.000 0.885 87 R HN 0.412 nan 8.270 nan 0.000 0.467 88 S N -0.384 115.295 115.700 -0.035 0.000 2.574 88 S HA 0.197 4.667 4.470 0.000 0.000 0.242 88 S C 0.864 175.445 174.600 -0.031 0.000 0.982 88 S CA 0.304 58.486 58.200 -0.030 0.000 0.977 88 S CB 1.340 64.523 63.200 -0.027 0.000 0.814 88 S HN 0.578 nan 8.310 nan 0.000 0.464 89 G N 2.204 110.974 108.800 -0.050 0.000 2.148 89 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 89 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 89 G C -0.228 174.624 174.900 -0.080 0.000 0.981 89 G CA -0.148 44.908 45.100 -0.073 0.000 0.670 89 G HN 0.358 nan 8.290 nan 0.000 0.528 90 K N 1.059 121.432 120.400 -0.046 0.000 2.201 90 K HA 0.449 4.769 4.320 0.000 0.000 0.278 90 K C 0.415 177.007 176.600 -0.013 0.000 1.027 90 K CA -0.722 55.573 56.287 0.014 0.000 0.909 90 K CB 0.602 33.121 32.500 0.033 0.000 1.062 90 K HN 0.485 nan 8.250 nan 0.000 0.465 91 H N 1.205 120.282 119.070 0.012 0.000 2.852 91 H HA 0.132 4.688 4.556 0.000 0.000 0.362 91 H C 0.165 175.514 175.328 0.034 0.000 1.122 91 H CA 0.274 56.338 56.048 0.027 0.000 1.419 91 H CB 0.387 30.155 29.762 0.008 0.000 1.401 91 H HN 0.271 nan 8.280 nan 0.000 0.609 92 I N 2.437 123.104 120.570 0.161 0.000 2.466 92 I HA 0.116 4.286 4.170 0.000 0.000 0.289 92 I C -0.822 175.286 176.117 -0.015 0.000 1.026 92 I CA -0.850 60.505 61.300 0.092 0.000 1.078 92 I CB 0.756 38.869 38.000 0.188 0.000 1.249 92 I HN 0.572 nan 8.210 nan 0.000 0.429 93 Y N 6.387 126.603 120.300 -0.141 0.000 2.335 93 Y HA 0.680 5.230 4.550 0.000 0.000 0.338 93 Y C -0.865 174.918 175.900 -0.196 0.000 0.977 93 Y CA -0.535 57.445 58.100 -0.201 0.000 1.114 93 Y CB 1.632 39.998 38.460 -0.156 0.000 1.182 93 Y HN 0.380 nan 8.280 nan 0.000 0.463 94 V N 6.644 126.047 119.914 -0.851 0.000 2.876 94 V HA 0.416 4.537 4.120 0.000 0.000 0.312 94 V C -1.135 174.490 176.094 -0.782 0.000 1.085 94 V CA -0.788 61.127 62.300 -0.642 0.000 0.945 94 V CB 2.001 33.504 31.823 -0.532 0.000 1.017 94 V HN 0.885 nan 8.190 nan 0.000 0.428 95 E N 3.987 123.953 120.200 -0.390 0.000 2.390 95 E HA 0.335 4.685 4.350 0.000 0.000 0.261 95 E C -0.375 176.091 176.600 -0.223 0.000 1.076 95 E CA -0.692 55.619 56.400 -0.149 0.000 0.905 95 E CB 0.523 30.279 29.700 0.093 0.000 0.984 95 E HN 0.691 nan 8.360 nan 0.000 0.427 96 K N 1.431 121.680 120.400 -0.252 0.000 2.276 96 K HA 0.190 4.510 4.320 0.000 0.000 0.259 96 K C -2.252 174.258 176.600 -0.150 0.000 1.001 96 K CA -1.376 54.681 56.287 -0.383 0.000 0.927 96 K CB -0.356 31.669 32.500 -0.793 0.000 0.969 96 K HN 0.287 nan 8.250 nan 0.000 0.490 97 P HA -0.077 nan 4.420 nan 0.000 0.265 97 P C 0.646 178.043 177.300 0.162 0.000 1.193 97 P CA -0.013 63.099 63.100 0.020 0.000 0.765 97 P CB 0.577 32.284 31.700 0.012 0.000 0.823 98 I N 1.569 122.247 120.570 0.181 0.000 2.236 98 I HA -0.270 3.901 4.170 0.000 0.000 0.249 98 I C 0.727 177.058 176.117 0.356 0.000 1.102 98 I CA 1.883 63.337 61.300 0.256 0.000 1.365 98 I CB 0.141 38.290 38.000 0.248 0.000 1.051 98 I HN 0.619 nan 8.210 nan 0.000 0.420 99 S N -2.055 113.781 115.700 0.227 0.000 2.683 99 S HA 0.277 4.747 4.470 0.000 0.000 0.269 99 S C 0.072 174.693 174.600 0.035 0.000 1.165 99 S CA -0.251 58.031 58.200 0.135 0.000 0.840 99 S CB 1.302 64.616 63.200 0.190 0.000 1.169 99 S HN 0.097 nan 8.310 nan 0.000 0.490 100 V N -0.720 119.176 119.914 -0.030 0.000 3.643 100 V HA 0.435 4.556 4.120 0.000 0.000 0.280 100 V C 0.546 176.597 176.094 -0.072 0.000 1.351 100 V CA 0.644 62.916 62.300 -0.048 0.000 1.073 100 V CB -0.580 31.212 31.823 -0.052 0.000 0.863 100 V HN 1.051 nan 8.190 nan 0.000 0.436 101 S N -0.405 115.231 115.700 -0.107 0.000 2.532 101 S HA 0.635 5.105 4.470 0.000 0.000 0.301 101 S C 0.299 174.887 174.600 -0.021 0.000 1.083 101 S CA -0.466 57.664 58.200 -0.117 0.000 1.025 101 S CB 2.579 65.596 63.200 -0.304 0.000 1.056 101 S HN 0.116 nan 8.310 nan 0.000 0.494 102 L N 1.604 122.822 121.223 -0.009 0.000 2.046 102 L HA -0.035 4.305 4.340 0.000 0.000 0.208 102 L C 2.160 179.061 176.870 0.051 0.000 1.077 102 L CA 2.385 57.237 54.840 0.019 0.000 0.747 102 L CB -0.832 41.232 42.059 0.008 0.000 0.896 102 L HN 1.015 nan 8.230 nan 0.000 0.432 103 D N -1.159 119.278 120.400 0.061 0.000 2.127 103 D HA -0.300 4.340 4.640 0.000 0.000 0.190 103 D C 2.060 178.476 176.300 0.192 0.000 1.000 103 D CA 2.153 56.223 54.000 0.116 0.000 0.839 103 D CB -0.298 40.594 40.800 0.153 0.000 0.955 103 D HN 0.611 nan 8.370 nan 0.000 0.446 104 H N -0.831 118.241 119.070 0.003 0.000 2.353 104 H HA -0.039 4.517 4.556 0.000 0.000 0.300 104 H C 1.997 177.333 175.328 0.013 0.000 1.090 104 H CA 0.913 56.968 56.048 0.011 0.000 1.327 104 H CB 0.067 29.840 29.762 0.018 0.000 1.383 104 H HN 0.274 nan 8.280 nan 0.000 0.508 105 A N 1.064 123.972 122.820 0.147 0.000 1.897 105 A HA -0.167 4.154 4.320 0.000 0.000 0.215 105 A C 2.269 179.862 177.584 0.015 0.000 1.181 105 A CA 1.075 53.158 52.037 0.077 0.000 0.620 105 A CB -0.382 18.661 19.000 0.071 0.000 0.821 105 A HN 0.413 nan 8.150 nan 0.000 0.443 106 Q N -0.557 119.255 119.800 0.020 0.000 2.061 106 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 106 Q C 2.346 178.329 176.000 -0.029 0.000 0.984 106 Q CA 1.842 57.640 55.803 -0.007 0.000 0.846 106 Q CB -0.225 28.516 28.738 0.006 0.000 0.902 106 Q HN 0.599 nan 8.270 nan 0.000 0.421 107 R N 0.123 120.612 120.500 -0.019 0.000 2.105 107 R HA -0.136 4.205 4.340 0.000 0.000 0.239 107 R C 2.169 178.422 176.300 -0.077 0.000 1.135 107 R CA 1.263 57.333 56.100 -0.049 0.000 0.967 107 R CB -0.231 30.030 30.300 -0.065 0.000 0.861 107 R HN 0.291 nan 8.270 nan 0.000 0.442 108 I N 0.141 120.662 120.570 -0.081 0.000 2.353 108 I HA -0.222 3.948 4.170 0.000 0.000 0.248 108 I C 2.063 178.030 176.117 -0.249 0.000 1.119 108 I CA 1.078 62.290 61.300 -0.147 0.000 1.417 108 I CB -0.213 37.719 38.000 -0.114 0.000 1.078 108 I HN 0.118 nan 8.210 nan 0.000 0.421 109 D N 0.520 120.795 120.400 -0.208 0.000 2.117 109 D HA -0.251 4.389 4.640 0.000 0.000 0.197 109 D C 2.105 178.308 176.300 -0.161 0.000 0.987 109 D CA 1.363 55.232 54.000 -0.219 0.000 0.829 109 D CB 0.029 40.747 40.800 -0.137 0.000 0.961 109 D HN 0.131 nan 8.370 nan 0.000 0.460 110 Q N 0.109 119.842 119.800 -0.113 0.000 2.061 110 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 110 Q C 2.183 178.129 176.000 -0.090 0.000 0.984 110 Q CA 1.447 57.200 55.803 -0.084 0.000 0.846 110 Q CB -0.821 27.880 28.738 -0.062 0.000 0.902 110 Q HN 0.246 nan 8.270 nan 0.000 0.421 111 V N -0.071 119.782 119.914 -0.102 0.000 2.427 111 V HA -0.184 3.936 4.120 0.000 0.000 0.248 111 V C 1.903 177.935 176.094 -0.103 0.000 1.051 111 V CA 1.357 63.603 62.300 -0.090 0.000 1.048 111 V CB -0.369 31.405 31.823 -0.081 0.000 0.666 111 V HN 0.425 nan 8.190 nan 0.000 0.456 112 I N 0.015 120.492 120.570 -0.154 0.000 2.286 112 I HA -0.190 3.981 4.170 0.000 0.000 0.248 112 I C 2.405 178.461 176.117 -0.102 0.000 1.115 112 I CA 1.644 62.855 61.300 -0.148 0.000 1.392 112 I CB -1.348 36.486 38.000 -0.278 0.000 1.065 112 I HN 0.377 nan 8.210 nan 0.000 0.418 113 K N 0.415 120.755 120.400 -0.099 0.000 2.167 113 K HA -0.105 4.216 4.320 0.000 0.000 0.203 113 K C 1.983 178.551 176.600 -0.054 0.000 1.052 113 K CA 0.630 56.877 56.287 -0.067 0.000 0.956 113 K CB 0.029 32.492 32.500 -0.062 0.000 0.735 113 K HN 0.303 nan 8.250 nan 0.000 0.451 114 E N 0.077 120.242 120.200 -0.058 0.000 2.038 114 E HA -0.169 4.181 4.350 0.000 0.000 0.195 114 E C 1.867 178.438 176.600 -0.049 0.000 1.000 114 E CA 2.055 58.425 56.400 -0.049 0.000 0.803 114 E CB 0.140 29.809 29.700 -0.051 0.000 0.750 114 E HN 0.394 nan 8.360 nan 0.000 0.448 115 T N -4.252 110.267 114.554 -0.058 0.000 3.037 115 T HA 0.247 4.597 4.350 0.000 0.000 0.252 115 T C 1.603 176.262 174.700 -0.068 0.000 1.073 115 T CA 0.558 62.620 62.100 -0.062 0.000 1.091 115 T CB 0.757 69.581 68.868 -0.074 0.000 0.935 115 T HN 0.324 nan 8.240 nan 0.000 0.488 116 G N 1.548 110.311 108.800 -0.061 0.000 2.234 116 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 116 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 116 G C 0.374 175.235 174.900 -0.066 0.000 0.987 116 G CA 0.367 45.437 45.100 -0.050 0.000 0.625 116 G HN 1.549 nan 8.290 nan 0.000 0.532 117 V N -1.160 118.677 119.914 -0.129 0.000 3.032 117 V HA 0.494 4.614 4.120 0.000 0.000 0.307 117 V C 0.790 176.861 176.094 -0.040 0.000 1.097 117 V CA -0.412 61.743 62.300 -0.242 0.000 1.191 117 V CB 0.813 32.458 31.823 -0.296 0.000 0.964 117 V HN 0.325 nan 8.190 nan 0.000 0.494 118 K N 2.895 123.346 120.400 0.084 0.000 2.107 118 K HA 0.528 4.849 4.320 0.000 0.000 0.251 118 K C -0.774 175.974 176.600 0.246 0.000 1.012 118 K CA -0.118 56.289 56.287 0.199 0.000 0.920 118 K CB 1.483 34.132 32.500 0.247 0.000 1.033 118 K HN 0.855 nan 8.250 nan 0.000 0.478 119 F N 1.264 121.246 119.950 0.054 0.000 2.604 119 F HA 0.378 4.905 4.527 0.000 0.000 0.316 119 F C -2.035 173.789 175.800 0.040 0.000 1.136 119 F CA -1.168 56.852 58.000 0.033 0.000 0.989 119 F CB 1.214 40.216 39.000 0.003 0.000 1.258 119 F HN 0.286 nan 8.300 nan 0.000 0.451 120 L N 7.273 128.190 121.223 -0.511 0.000 2.409 120 L HA 0.580 4.920 4.340 0.000 0.000 0.272 120 L C -1.530 174.815 176.870 -0.876 0.000 0.980 120 L CA -0.590 53.994 54.840 -0.427 0.000 0.826 120 L CB 1.482 43.498 42.059 -0.073 0.000 1.268 120 L HN 0.884 nan 8.230 nan 0.000 0.407 121 C N 4.763 123.675 119.300 -0.647 0.000 2.256 121 C HA 0.732 5.192 4.460 0.000 0.000 0.333 121 C C 1.103 176.003 174.990 -0.149 0.000 1.183 121 C CA -0.347 58.400 59.018 -0.452 0.000 1.692 121 C CB -1.003 26.708 27.740 -0.049 0.000 2.274 121 C HN 1.029 nan 8.230 nan 0.000 0.509 122 G N 5.259 113.833 108.800 -0.377 0.000 2.335 122 G HA2 0.343 4.303 3.960 0.000 0.000 0.268 122 G HA3 0.343 4.303 3.960 0.000 0.000 0.268 122 G C -0.617 174.344 174.900 0.103 0.000 1.228 122 G CA 0.087 45.214 45.100 0.045 0.000 0.968 122 G HN 0.943 nan 8.290 nan 0.000 0.459 123 H N 1.214 120.395 119.070 0.185 0.000 2.675 123 H HA 0.263 4.819 4.556 0.000 0.000 0.258 123 H C 1.122 176.632 175.328 0.303 0.000 1.271 123 H CA -0.258 55.952 56.048 0.270 0.000 1.462 123 H CB 1.468 31.338 29.762 0.181 0.000 1.467 123 H HN 0.509 nan 8.280 nan 0.000 0.501 124 S N 0.595 116.603 115.700 0.514 0.000 2.527 124 S HA -0.105 4.366 4.470 0.000 0.000 0.222 124 S C 1.727 176.437 174.600 0.183 0.000 0.985 124 S CA 0.622 59.036 58.200 0.358 0.000 0.921 124 S CB -0.020 63.455 63.200 0.458 0.000 0.772 124 S HN 0.479 nan 8.310 nan 0.000 0.529 125 S N 2.978 118.856 115.700 0.296 0.000 2.423 125 S HA -0.131 4.340 4.470 0.000 0.000 0.231 125 S C 1.881 176.481 174.600 -0.000 0.000 1.014 125 S CA 0.658 58.910 58.200 0.087 0.000 0.965 125 S CB -0.665 62.769 63.200 0.391 0.000 0.785 125 S HN 0.868 nan 8.310 nan 0.000 0.495 126 R N 1.430 121.915 120.500 -0.026 0.000 2.285 126 R HA 0.144 4.484 4.340 0.000 0.000 0.213 126 R C 1.999 178.075 176.300 -0.374 0.000 1.068 126 R CA 0.794 56.697 56.100 -0.328 0.000 1.004 126 R CB -0.382 29.497 30.300 -0.702 0.000 0.873 126 R HN 0.312 nan 8.270 nan 0.000 0.467 127 R N 0.605 120.996 120.500 -0.181 0.000 2.280 127 R HA 0.237 4.578 4.340 0.000 0.000 0.195 127 R C 0.146 176.407 176.300 -0.066 0.000 0.935 127 R CA -0.193 55.846 56.100 -0.102 0.000 1.033 127 R CB 0.050 30.342 30.300 -0.014 0.000 0.964 127 R HN 0.148 nan 8.270 nan 0.000 0.489 128 L N 0.235 121.390 121.223 -0.114 0.000 2.514 128 L HA -0.043 4.297 4.340 0.000 0.000 0.280 128 L C 1.893 178.700 176.870 -0.105 0.000 1.223 128 L CA 0.064 54.835 54.840 -0.116 0.000 0.864 128 L CB 0.506 42.450 42.059 -0.191 0.000 1.118 128 L HN 0.247 nan 8.230 nan 0.000 0.494 129 G N 1.924 110.709 108.800 -0.025 0.000 2.469 129 G HA2 -0.302 3.659 3.960 0.000 0.000 0.220 129 G HA3 -0.302 3.659 3.960 0.000 0.000 0.220 129 G C 1.541 176.220 174.900 -0.369 0.000 1.136 129 G CA 0.923 46.020 45.100 -0.005 0.000 0.759 129 G HN 0.851 nan 8.290 nan 0.000 0.562 130 A N 0.245 122.574 122.820 -0.818 0.000 1.930 130 A HA 0.153 4.473 4.320 0.000 0.000 0.217 130 A C 2.330 179.509 177.584 -0.674 0.000 1.175 130 A CA 1.101 52.367 52.037 -1.285 0.000 0.627 130 A CB -0.263 18.091 19.000 -1.076 0.000 0.815 130 A HN 0.303 nan 8.150 nan 0.000 0.443 131 L N -0.880 120.080 121.223 -0.438 0.000 2.109 131 L HA -0.031 4.309 4.340 0.000 0.000 0.207 131 L C 2.573 179.444 176.870 0.001 0.000 1.086 131 L CA 1.296 56.014 54.840 -0.205 0.000 0.760 131 L CB -1.077 40.927 42.059 -0.092 0.000 0.910 131 L HN 0.304 nan 8.230 nan 0.000 0.437 132 R N 0.479 120.966 120.500 -0.022 0.000 2.092 132 R HA -0.086 4.255 4.340 0.000 0.000 0.231 132 R C 1.213 177.508 176.300 -0.008 0.000 1.119 132 R CA 0.474 56.616 56.100 0.070 0.000 0.970 132 R CB -0.599 29.730 30.300 0.048 0.000 0.864 132 R HN 0.210 nan 8.270 nan 0.000 0.440 139 D N 1.465 121.799 120.400 -0.111 0.000 2.144 139 D HA -0.123 4.517 4.640 0.000 0.000 0.199 139 D C 1.944 178.207 176.300 -0.062 0.000 0.984 139 D CA 2.345 56.290 54.000 -0.092 0.000 0.834 139 D CB -0.088 40.653 40.800 -0.098 0.000 0.955 139 D HN 0.494 nan 8.370 nan 0.000 0.465 140 T N -2.087 112.435 114.554 -0.052 0.000 3.148 140 T HA 0.025 4.375 4.350 0.000 0.000 0.253 140 T C 0.763 175.444 174.700 -0.032 0.000 1.134 140 T CA -0.051 62.028 62.100 -0.035 0.000 1.051 140 T CB 0.134 68.986 68.868 -0.027 0.000 0.959 140 T HN -0.107 nan 8.240 nan 0.000 0.525 141 K N 0.585 120.960 120.400 -0.041 0.000 3.209 141 K HA -0.235 4.085 4.320 0.000 0.000 0.289 141 K C 0.886 177.470 176.600 -0.026 0.000 1.191 141 K CA 1.065 57.331 56.287 -0.035 0.000 0.851 141 K CB -2.038 30.447 32.500 -0.026 0.000 1.242 141 K HN 0.749 nan 8.250 nan 0.000 0.480 142 E N 1.141 121.324 120.200 -0.029 0.000 2.097 142 E HA -0.196 4.155 4.350 0.000 0.000 0.196 142 E C 1.646 178.233 176.600 -0.023 0.000 1.000 142 E CA 1.870 58.257 56.400 -0.021 0.000 0.804 142 E CB -0.109 29.577 29.700 -0.023 0.000 0.740 142 E HN 0.661 nan 8.360 nan 0.000 0.454 143 I N -2.845 117.702 120.570 -0.039 0.000 3.810 143 I HA 0.389 4.559 4.170 0.000 0.000 0.322 143 I C 0.901 177.001 176.117 -0.027 0.000 1.288 143 I CA 0.169 61.442 61.300 -0.044 0.000 1.143 143 I CB 0.293 38.245 38.000 -0.080 0.000 1.012 143 I HN 0.196 nan 8.210 nan 0.000 0.423 144 G N 1.656 110.447 108.800 -0.016 0.000 2.542 144 G HA2 -0.186 3.774 3.960 0.000 0.000 0.235 144 G HA3 -0.186 3.774 3.960 0.000 0.000 0.235 144 G C -0.610 174.277 174.900 -0.022 0.000 1.286 144 G CA -0.363 44.733 45.100 -0.007 0.000 0.904 144 G HN 0.385 nan 8.290 nan 0.000 0.577 145 E N -0.237 119.954 120.200 -0.016 0.000 2.249 145 E HA 0.510 4.860 4.350 0.000 0.000 0.280 145 E C 0.267 176.854 176.600 -0.022 0.000 1.016 145 E CA -0.584 55.802 56.400 -0.023 0.000 0.830 145 E CB 1.815 31.507 29.700 -0.013 0.000 1.081 145 E HN 0.525 nan 8.360 nan 0.000 0.395 146 V N 2.951 122.840 119.914 -0.042 0.000 2.583 146 V HA -0.001 4.119 4.120 0.000 0.000 0.287 146 V C 1.394 177.481 176.094 -0.012 0.000 1.051 146 V CA 0.313 62.591 62.300 -0.036 0.000 1.010 146 V CB 1.235 33.008 31.823 -0.084 0.000 0.988 146 V HN 0.804 nan 8.190 nan 0.000 0.478 147 S N 3.103 118.822 115.700 0.031 0.000 2.433 147 S HA 0.164 4.634 4.470 0.000 0.000 0.216 147 S C 0.690 175.327 174.600 0.061 0.000 1.031 147 S CA 0.354 58.580 58.200 0.043 0.000 0.931 147 S CB 0.169 63.401 63.200 0.053 0.000 0.875 147 S HN 0.891 nan 8.310 nan 0.000 0.553 148 S N 0.004 115.777 115.700 0.120 0.000 2.618 148 S HA 0.788 5.258 4.470 0.000 0.000 0.277 148 S C -1.199 173.551 174.600 0.249 0.000 1.138 148 S CA -1.041 57.255 58.200 0.160 0.000 0.844 148 S CB 1.286 64.569 63.200 0.139 0.000 1.127 148 S HN 0.368 nan 8.310 nan 0.000 0.474 149 I N 0.643 121.345 120.570 0.221 0.000 2.647 149 I HA 0.473 4.644 4.170 0.000 0.000 0.295 149 I C -0.899 175.387 176.117 0.282 0.000 1.078 149 I CA -0.608 60.812 61.300 0.200 0.000 1.048 149 I CB 2.448 40.490 38.000 0.071 0.000 1.239 149 I HN 0.717 nan 8.210 nan 0.000 0.421 150 E N 4.190 124.573 120.200 0.305 0.000 2.165 150 E HA 0.687 5.038 4.350 0.000 0.000 0.266 150 E C -1.022 175.710 176.600 0.220 0.000 0.889 150 E CA -0.565 56.066 56.400 0.385 0.000 0.756 150 E CB 2.237 32.232 29.700 0.491 0.000 1.131 150 E HN 0.645 nan 8.360 nan 0.000 0.411 151 A N 2.602 125.474 122.820 0.086 0.000 2.355 151 A HA 0.778 5.098 4.320 0.000 0.000 0.324 151 A C -0.922 176.587 177.584 -0.126 0.000 1.117 151 A CA -0.622 51.390 52.037 -0.041 0.000 0.785 151 A CB 1.282 20.235 19.000 -0.080 0.000 1.254 151 A HN 0.389 nan 8.150 nan 0.000 0.453 152 V N 1.834 121.661 119.914 -0.146 0.000 2.808 152 V HA 0.648 4.768 4.120 0.000 0.000 0.308 152 V C -1.633 174.369 176.094 -0.153 0.000 1.099 152 V CA -0.398 61.844 62.300 -0.097 0.000 0.920 152 V CB 1.956 33.799 31.823 0.033 0.000 1.014 152 V HN 0.813 nan 8.190 nan 0.000 0.425 153 F N 4.148 123.963 119.950 -0.225 0.000 2.831 153 F HA 0.725 5.252 4.527 0.001 0.000 0.346 153 F C -0.175 175.556 175.800 -0.115 0.000 1.224 153 F CA -0.779 57.104 58.000 -0.195 0.000 1.048 153 F CB 1.812 40.670 39.000 -0.236 0.000 1.339 153 F HN 0.594 nan 8.300 nan 0.000 0.514 154 S N 4.670 120.538 115.700 0.280 0.000 2.627 154 S HA 0.949 5.419 4.470 0.000 0.000 0.283 154 S C -1.152 173.543 174.600 0.158 0.000 1.127 154 S CA -0.536 57.742 58.200 0.129 0.000 0.863 154 S CB 3.090 66.365 63.200 0.125 0.000 1.121 154 S HN 0.763 nan 8.310 nan 0.000 0.479 155 N N -0.671 118.130 118.700 0.167 0.000 3.378 155 N HA 0.245 4.986 4.740 0.000 0.000 0.294 155 N C -0.540 175.057 175.510 0.144 0.000 1.544 155 N CA -0.523 52.619 53.050 0.153 0.000 0.872 155 N CB 0.188 38.748 38.487 0.121 0.000 1.670 155 N HN 0.654 nan 8.380 nan 0.000 0.551 156 E N -0.357 119.883 120.200 0.066 0.000 2.444 156 E HA 0.091 4.442 4.350 0.000 0.000 0.191 156 E C 1.020 177.568 176.600 -0.087 0.000 1.041 156 E CA -0.178 56.235 56.400 0.021 0.000 0.883 156 E CB 0.157 29.869 29.700 0.019 0.000 1.024 156 E HN 0.637 nan 8.360 nan 0.000 0.470 157 R N 1.482 121.851 120.500 -0.218 0.000 2.119 157 R HA -0.128 4.213 4.340 0.000 0.000 0.246 157 R C 2.144 178.118 176.300 -0.544 0.000 1.146 157 R CA 2.213 58.008 56.100 -0.508 0.000 0.962 157 R CB -0.961 28.706 30.300 -1.055 0.000 0.863 157 R HN 0.287 nan 8.270 nan 0.000 0.442 158 G N -0.523 108.022 108.800 -0.425 0.000 2.650 158 G HA2 -0.060 3.901 3.960 0.000 0.000 0.214 158 G HA3 -0.060 3.901 3.960 0.000 0.000 0.214 158 G C 1.271 176.102 174.900 -0.115 0.000 1.136 158 G CA 0.299 45.245 45.100 -0.257 0.000 0.789 158 G HN 0.279 nan 8.290 nan 0.000 0.536 159 L N -0.384 120.793 121.223 -0.078 0.000 2.072 159 L HA 0.075 4.415 4.340 0.000 0.000 0.205 159 L C 2.457 179.293 176.870 -0.057 0.000 1.079 159 L CA 0.903 55.728 54.840 -0.025 0.000 0.752 159 L CB -0.056 42.000 42.059 -0.006 0.000 0.906 159 L HN 0.077 nan 8.230 nan 0.000 0.436 160 E N -0.415 119.727 120.200 -0.097 0.000 2.472 160 E HA 0.111 4.461 4.350 0.000 0.000 0.196 160 E C 0.086 176.616 176.600 -0.116 0.000 1.033 160 E CA -0.299 56.048 56.400 -0.088 0.000 0.886 160 E CB 0.125 29.777 29.700 -0.081 0.000 0.944 160 E HN -0.013 nan 8.360 nan 0.000 0.492 161 L N 1.743 122.863 121.223 -0.172 0.000 2.543 161 L HA -0.038 4.302 4.340 0.000 0.000 0.285 161 L C -0.020 176.770 176.870 -0.134 0.000 1.236 161 L CA 0.739 55.454 54.840 -0.209 0.000 0.871 161 L CB 0.366 42.246 42.059 -0.298 0.000 1.121 161 L HN -0.206 nan 8.230 nan 0.000 0.501 162 K N 3.963 124.290 120.400 -0.122 0.000 2.159 162 K HA 0.392 4.712 4.320 0.000 0.000 0.266 162 K C -0.177 176.380 176.600 -0.071 0.000 0.975 162 K CA -0.519 55.722 56.287 -0.077 0.000 0.865 162 K CB 1.074 33.541 32.500 -0.055 0.000 1.087 162 K HN 0.573 nan 8.250 nan 0.000 0.446 163 K N 0.475 120.846 120.400 -0.048 0.000 2.543 163 K HA 0.189 4.509 4.320 0.000 0.000 0.279 163 K C 1.169 177.754 176.600 -0.025 0.000 1.001 163 K CA 0.981 57.248 56.287 -0.034 0.000 1.088 163 K CB -1.057 31.430 32.500 -0.021 0.000 0.863 163 K HN 0.867 nan 8.250 nan 0.000 0.488 164 G N 0.507 109.297 108.800 -0.017 0.000 2.195 164 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 164 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 164 G C 0.381 175.291 174.900 0.017 0.000 0.984 164 G CA 0.296 45.399 45.100 0.006 0.000 0.633 164 G HN 1.128 nan 8.290 nan 0.000 0.525 165 N N 0.739 119.421 118.700 -0.030 0.000 2.508 165 N HA 0.098 4.839 4.740 0.000 0.000 0.264 165 N C 1.909 177.386 175.510 -0.055 0.000 1.216 165 N CA 0.343 53.365 53.050 -0.048 0.000 0.943 165 N CB 0.164 38.534 38.487 -0.195 0.000 1.113 165 N HN 0.485 nan 8.380 nan 0.000 0.447 166 W N 4.382 125.676 121.300 -0.010 0.000 2.421 166 W HA -0.050 4.610 4.660 0.000 0.000 0.270 166 W C 0.893 177.428 176.519 0.025 0.000 1.233 166 W CA 0.052 57.399 57.345 0.004 0.000 1.226 166 W CB -0.623 28.840 29.460 0.003 0.000 1.121 166 W HN 0.536 nan 8.180 nan 0.000 0.579 167 R N 0.741 120.607 120.500 -1.056 0.000 2.316 167 R HA 0.020 4.361 4.340 0.000 0.000 0.202 167 R C 2.440 178.597 176.300 -0.239 0.000 1.029 167 R CA 0.981 56.594 56.100 -0.812 0.000 1.018 167 R CB -0.466 29.185 30.300 -1.082 0.000 0.888 167 R HN 0.292 nan 8.270 nan 0.000 0.471 168 G N 0.016 108.709 108.800 -0.179 0.000 3.126 168 G HA2 -0.004 3.956 3.960 0.000 0.000 0.224 168 G HA3 -0.004 3.956 3.960 0.000 0.000 0.224 168 G C 0.130 175.024 174.900 -0.009 0.000 1.142 168 G CA -0.012 45.047 45.100 -0.067 0.000 0.759 168 G HN 0.349 nan 8.290 nan 0.000 0.550 169 E N 1.313 121.522 120.200 0.015 0.000 2.167 169 E HA 0.522 4.872 4.350 0.000 0.000 0.284 169 E C -1.842 174.786 176.600 0.045 0.000 1.016 169 E CA -1.901 54.524 56.400 0.041 0.000 0.817 169 E CB 0.964 30.704 29.700 0.067 0.000 1.080 169 E HN 0.026 nan 8.360 nan 0.000 0.397 170 P HA -0.156 nan 4.420 nan 0.000 0.220 170 P C 1.298 178.615 177.300 0.029 0.000 1.144 170 P CA 1.876 64.993 63.100 0.029 0.000 0.800 170 P CB 0.415 32.136 31.700 0.035 0.000 0.772 171 A N -0.992 121.847 122.820 0.033 0.000 2.021 171 A HA -0.062 4.258 4.320 0.000 0.000 0.216 171 A C 1.963 179.566 177.584 0.032 0.000 1.163 171 A CA 1.855 53.904 52.037 0.019 0.000 0.676 171 A CB -1.348 17.659 19.000 0.012 0.000 0.818 171 A HN 0.292 nan 8.150 nan 0.000 0.453 172 T N -3.818 110.789 114.554 0.087 0.000 3.014 172 T HA 0.529 4.879 4.350 0.000 0.000 0.250 172 T C 0.643 175.466 174.700 0.206 0.000 1.060 172 T CA 0.639 62.832 62.100 0.155 0.000 1.040 172 T CB 0.341 69.380 68.868 0.285 0.000 0.971 172 T HN 0.742 nan 8.240 nan 0.000 0.497 173 A N 2.410 125.308 122.820 0.130 0.000 3.370 173 A HA 0.630 4.950 4.320 0.000 0.000 0.295 173 A C -3.158 174.420 177.584 -0.010 0.000 1.030 173 A CA -1.473 50.613 52.037 0.082 0.000 0.883 173 A CB 0.603 19.650 19.000 0.077 0.000 1.191 173 A HN 0.125 nan 8.150 nan 0.000 0.507 174 P HA 0.304 nan 4.420 nan 0.000 0.267 174 P C 1.108 178.332 177.300 -0.126 0.000 1.209 174 P CA 1.762 64.826 63.100 -0.060 0.000 0.763 174 P CB 0.869 32.538 31.700 -0.053 0.000 0.816 175 G N 2.839 111.555 108.800 -0.139 0.000 2.179 175 G HA2 -0.159 3.802 3.960 0.000 0.000 0.257 175 G HA3 -0.159 3.802 3.960 0.000 0.000 0.257 175 G C 0.884 175.617 174.900 -0.279 0.000 1.010 175 G CA 0.618 45.602 45.100 -0.193 0.000 0.736 175 G HN 0.913 nan 8.290 nan 0.000 0.513 176 G N 0.398 109.036 108.800 -0.269 0.000 2.774 176 G HA2 -0.353 3.607 3.960 0.000 0.000 0.342 176 G HA3 -0.353 3.607 3.960 0.000 0.000 0.342 176 G C -0.119 174.119 174.900 -1.105 0.000 1.185 176 G CA 1.674 46.482 45.100 -0.487 0.000 0.956 176 G HN 1.092 nan 8.290 nan 0.000 0.561 177 P HA 0.066 nan 4.420 nan 0.000 0.230 177 P C 2.036 178.882 177.300 -0.757 0.000 1.158 177 P CA 1.057 63.212 63.100 -1.576 0.000 0.769 177 P CB -0.042 30.745 31.700 -1.522 0.000 0.807 178 L N 0.131 121.038 121.223 -0.527 0.000 2.131 178 L HA -0.088 4.253 4.340 0.000 0.000 0.210 178 L C 2.096 178.802 176.870 -0.274 0.000 1.092 178 L CA 2.034 56.676 54.840 -0.331 0.000 0.759 178 L CB -1.753 40.149 42.059 -0.260 0.000 0.903 178 L HN -0.032 nan 8.230 nan 0.000 0.435 179 T N -1.502 112.875 114.554 -0.295 0.000 2.818 179 T HA -0.067 4.284 4.350 0.000 0.000 0.246 179 T C 1.689 176.268 174.700 -0.201 0.000 1.036 179 T CA 0.693 62.678 62.100 -0.192 0.000 1.160 179 T CB 0.052 68.847 68.868 -0.121 0.000 0.869 179 T HN 0.274 nan 8.240 nan 0.000 0.419 180 Q N 0.476 120.145 119.800 -0.218 0.000 2.297 180 Q HA 0.154 4.494 4.340 0.000 0.000 0.204 180 Q C 2.045 177.898 176.000 -0.245 0.000 0.962 180 Q CA 0.850 56.573 55.803 -0.133 0.000 0.879 180 Q CB 0.010 28.784 28.738 0.059 0.000 0.947 180 Q HN 0.481 nan 8.270 nan 0.000 0.462 181 L N -2.076 118.918 121.223 -0.382 0.000 2.586 181 L HA 0.205 4.545 4.340 0.000 0.000 0.204 181 L C 2.258 179.065 176.870 -0.104 0.000 1.053 181 L CA 0.616 55.136 54.840 -0.533 0.000 0.856 181 L CB -0.754 40.731 42.059 -0.955 0.000 1.192 181 L HN 0.120 nan 8.230 nan 0.000 0.484 182 G N 0.738 109.432 108.800 -0.177 0.000 2.513 182 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 182 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 182 G C 1.509 176.407 174.900 -0.004 0.000 1.160 182 G CA 1.352 46.400 45.100 -0.087 0.000 0.767 182 G HN 0.146 nan 8.290 nan 0.000 0.571 183 V N 0.767 120.639 119.914 -0.070 0.000 2.469 183 V HA -0.232 3.888 4.120 0.000 0.000 0.251 183 V C 2.540 178.687 176.094 0.089 0.000 1.064 183 V CA 1.953 64.238 62.300 -0.026 0.000 1.066 183 V CB -0.693 31.070 31.823 -0.099 0.000 0.667 183 V HN 0.478 nan 8.190 nan 0.000 0.461 184 H N -0.093 119.123 119.070 0.243 0.000 2.321 184 H HA -0.104 4.453 4.556 0.000 0.000 0.300 184 H C 2.491 178.005 175.328 0.309 0.000 1.087 184 H CA 1.688 57.958 56.048 0.370 0.000 1.319 184 H CB -0.128 29.956 29.762 0.538 0.000 1.379 184 H HN 0.446 nan 8.280 nan 0.000 0.501 185 Q N 0.390 120.395 119.800 0.342 0.000 2.172 185 Q HA -0.024 4.317 4.340 0.000 0.000 0.200 185 Q C 2.684 178.770 176.000 0.143 0.000 0.964 185 Q CA 0.424 56.325 55.803 0.162 0.000 0.855 185 Q CB -0.094 28.646 28.738 0.005 0.000 0.918 185 Q HN 0.503 nan 8.270 nan 0.000 0.444 186 I N 0.953 121.597 120.570 0.123 0.000 2.226 186 I HA -0.276 3.894 4.170 0.000 0.000 0.245 186 I C 2.055 178.250 176.117 0.130 0.000 1.100 186 I CA 1.463 62.821 61.300 0.096 0.000 1.374 186 I CB -0.225 37.802 38.000 0.045 0.000 1.057 186 I HN 0.138 nan 8.210 nan 0.000 0.413 187 D N 0.847 121.336 120.400 0.149 0.000 2.117 187 D HA -0.193 4.447 4.640 0.000 0.000 0.197 187 D C 1.938 178.353 176.300 0.192 0.000 0.987 187 D CA 1.309 55.375 54.000 0.109 0.000 0.829 187 D CB 0.007 40.850 40.800 0.073 0.000 0.961 187 D HN 0.154 nan 8.370 nan 0.000 0.460 188 N N -0.173 118.667 118.700 0.235 0.000 2.120 188 N HA -0.098 4.643 4.740 0.000 0.000 0.188 188 N C 1.958 177.615 175.510 0.245 0.000 1.024 188 N CA 0.552 53.765 53.050 0.272 0.000 0.852 188 N CB -0.323 38.313 38.487 0.248 0.000 1.003 188 N HN 0.308 nan 8.380 nan 0.000 0.424 189 L N 1.094 122.436 121.223 0.197 0.000 2.017 189 L HA -0.179 4.161 4.340 0.000 0.000 0.208 189 L C 2.346 179.337 176.870 0.201 0.000 1.073 189 L CA 1.271 56.228 54.840 0.196 0.000 0.745 189 L CB -0.342 41.896 42.059 0.297 0.000 0.894 189 L HN 0.214 nan 8.230 nan 0.000 0.432 190 Q N -1.195 118.758 119.800 0.256 0.000 2.172 190 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 190 Q C 2.096 178.197 176.000 0.168 0.000 0.964 190 Q CA 1.201 57.144 55.803 0.232 0.000 0.855 190 Q CB -0.149 28.704 28.738 0.191 0.000 0.918 190 Q HN 0.351 nan 8.270 nan 0.000 0.444 191 F N 1.655 121.627 119.950 0.036 0.000 2.043 191 F HA -0.265 4.262 4.527 0.000 0.000 0.297 191 F C 1.716 177.504 175.800 -0.021 0.000 1.121 191 F CA 1.616 59.622 58.000 0.010 0.000 1.199 191 F CB -0.395 38.616 39.000 0.018 0.000 0.968 191 F HN -0.039 nan 8.300 nan 0.000 0.478 192 L N -0.667 120.408 121.223 -0.246 0.000 2.109 192 L HA -0.133 4.207 4.340 0.000 0.000 0.207 192 L C 1.982 178.649 176.870 -0.338 0.000 1.086 192 L CA 0.922 55.507 54.840 -0.425 0.000 0.760 192 L CB -0.388 41.524 42.059 -0.244 0.000 0.910 192 L HN 0.244 nan 8.230 nan 0.000 0.437 193 L N -1.619 119.430 121.223 -0.291 0.000 2.920 193 L HA 0.402 4.742 4.340 0.000 0.000 0.257 193 L C 0.703 177.431 176.870 -0.237 0.000 1.150 193 L CA 0.226 54.838 54.840 -0.379 0.000 0.959 193 L CB 0.614 42.209 42.059 -0.774 0.000 1.321 193 L HN 0.358 nan 8.230 nan 0.000 0.555 194 G N 1.374 110.140 108.800 -0.056 0.000 2.592 194 G HA2 -0.123 3.837 3.960 0.000 0.000 0.684 194 G HA3 -0.123 3.837 3.960 0.000 0.000 0.684 194 G C -2.984 172.075 174.900 0.264 0.000 1.291 194 G CA -0.992 44.152 45.100 0.074 0.000 0.891 194 G HN -0.111 nan 8.290 nan 0.000 0.544 195 P HA 0.397 nan 4.420 nan 0.000 0.271 195 P C 0.357 177.764 177.300 0.178 0.000 1.216 195 P CA -0.069 63.131 63.100 0.166 0.000 0.776 195 P CB 1.106 32.857 31.700 0.085 0.000 0.881 196 V N 3.092 122.987 119.914 -0.032 0.000 2.614 196 V HA 0.152 4.272 4.120 0.000 0.000 0.291 196 V C 1.688 177.683 176.094 -0.164 0.000 1.049 196 V CA 0.698 62.798 62.300 -0.334 0.000 1.038 196 V CB 0.401 31.983 31.823 -0.401 0.000 0.980 196 V HN 0.739 nan 8.190 nan 0.000 0.481 197 A N 5.617 128.340 122.820 -0.161 0.000 1.924 197 A HA 0.261 4.581 4.320 0.000 0.000 0.211 197 A C 0.929 178.459 177.584 -0.090 0.000 1.198 197 A CA 0.699 52.687 52.037 -0.081 0.000 0.657 197 A CB 0.181 19.158 19.000 -0.039 0.000 0.852 197 A HN 0.878 nan 8.150 nan 0.000 0.454 198 R N -1.643 118.783 120.500 -0.123 0.000 2.716 198 R HA 0.615 4.955 4.340 0.000 0.000 0.271 198 R C -1.517 174.715 176.300 -0.113 0.000 1.028 198 R CA -0.202 55.842 56.100 -0.093 0.000 0.883 198 R CB 1.308 31.578 30.300 -0.050 0.000 1.250 198 R HN 0.522 nan 8.270 nan 0.000 0.465 199 V N -1.115 118.753 119.914 -0.078 0.000 3.007 199 V HA 0.828 4.948 4.120 0.000 0.000 0.311 199 V C -1.640 174.450 176.094 -0.006 0.000 1.120 199 V CA -0.840 61.418 62.300 -0.071 0.000 0.980 199 V CB 2.083 33.835 31.823 -0.117 0.000 1.033 199 V HN 0.788 nan 8.190 nan 0.000 0.429 200 F N 3.457 123.317 119.950 -0.150 0.000 2.565 200 F HA 0.844 5.371 4.527 0.000 0.000 0.313 200 F C -0.772 174.890 175.800 -0.230 0.000 1.091 200 F CA -0.384 57.498 58.000 -0.197 0.000 0.915 200 F CB 2.121 40.987 39.000 -0.224 0.000 1.208 200 F HN 0.863 nan 8.300 nan 0.000 0.453 201 N N 3.732 121.706 118.700 -1.210 0.000 2.287 201 N HA 0.483 5.223 4.740 0.000 0.000 0.289 201 N C -2.085 172.924 175.510 -0.834 0.000 1.066 201 N CA -0.361 52.260 53.050 -0.716 0.000 0.841 201 N CB 1.266 39.498 38.487 -0.425 0.000 1.599 201 N HN 0.324 nan 8.380 nan 0.000 0.476 202 F N 1.109 120.911 119.950 -0.245 0.000 2.443 202 F HA 0.806 5.334 4.527 0.000 0.000 0.335 202 F C 1.059 176.790 175.800 -0.116 0.000 1.104 202 F CA -0.562 57.358 58.000 -0.133 0.000 1.013 202 F CB 2.010 41.028 39.000 0.029 0.000 1.136 202 F HN 0.495 nan 8.300 nan 0.000 0.470 203 G N 2.703 111.553 108.800 0.084 0.000 2.667 203 G HA2 0.630 4.591 3.960 0.000 0.000 0.294 203 G HA3 0.630 4.591 3.960 0.000 0.000 0.294 203 G C -1.928 172.958 174.900 -0.024 0.000 1.467 203 G CA -1.072 44.024 45.100 -0.006 0.000 0.852 203 G HN 0.732 nan 8.290 nan 0.000 0.521 204 K N 0.188 120.564 120.400 -0.039 0.000 2.685 204 K HA 0.594 4.915 4.320 0.000 0.000 0.290 204 K C -3.286 173.282 176.600 -0.053 0.000 1.018 204 K CA -1.502 54.759 56.287 -0.044 0.000 0.860 204 K CB 1.903 34.373 32.500 -0.049 0.000 1.498 204 K HN 0.361 nan 8.250 nan 0.000 0.390 208 T N -0.445 114.155 114.554 0.077 0.000 2.868 208 T HA 0.306 4.656 4.350 0.000 0.000 0.306 208 T C 0.490 175.195 174.700 0.008 0.000 1.224 208 T CA -0.234 61.887 62.100 0.034 0.000 1.012 208 T CB 2.170 71.050 68.868 0.021 0.000 1.221 208 T HN 0.389 nan 8.240 nan 0.000 0.499 209 E N 1.661 121.855 120.200 -0.009 0.000 2.318 209 E HA 0.097 4.447 4.350 0.000 0.000 0.193 209 E C 0.831 177.418 176.600 -0.022 0.000 0.998 209 E CA 0.333 56.724 56.400 -0.015 0.000 0.859 209 E CB 0.217 29.904 29.700 -0.023 0.000 0.812 209 E HN 0.539 nan 8.360 nan 0.000 0.492 210 V N -0.591 119.305 119.914 -0.029 0.000 2.834 210 V HA 0.444 4.564 4.120 0.000 0.000 0.301 210 V C 0.345 176.432 176.094 -0.013 0.000 1.066 210 V CA 0.287 62.569 62.300 -0.029 0.000 1.052 210 V CB 1.154 32.950 31.823 -0.045 0.000 1.021 210 V HN 0.125 nan 8.190 nan 0.000 0.480 211 E N 1.956 122.150 120.200 -0.009 0.000 2.354 211 E HA 0.354 4.704 4.350 0.000 0.000 0.260 211 E C -0.016 176.587 176.600 0.006 0.000 1.405 211 E CA -0.186 56.212 56.400 -0.003 0.000 1.728 211 E CB -0.487 29.210 29.700 -0.003 0.000 1.471 211 E HN 0.842 nan 8.360 nan 0.000 0.441 212 N N -0.501 118.207 118.700 0.013 0.000 2.329 212 N HA 0.415 5.155 4.740 0.000 0.000 0.282 212 N C -0.804 174.719 175.510 0.022 0.000 1.198 212 N CA -1.009 52.055 53.050 0.024 0.000 0.790 212 N CB 1.460 39.973 38.487 0.044 0.000 1.579 212 N HN 0.220 nan 8.380 nan 0.000 0.475 213 I N 0.954 121.522 120.570 -0.004 0.000 2.752 213 I HA -0.057 4.113 4.170 0.000 0.000 0.289 213 I C 1.362 177.476 176.117 -0.005 0.000 1.197 213 I CA 0.736 62.018 61.300 -0.030 0.000 1.432 213 I CB 0.617 38.570 38.000 -0.079 0.000 1.359 213 I HN 0.706 nan 8.210 nan 0.000 0.571 214 T N 1.929 116.494 114.554 0.018 0.000 3.043 214 T HA 0.315 4.665 4.350 0.000 0.000 0.272 214 T C 0.068 174.778 174.700 0.017 0.000 0.990 214 T CA -0.204 61.955 62.100 0.098 0.000 0.897 214 T CB 0.182 69.169 68.868 0.197 0.000 1.111 214 T HN 0.242 nan 8.240 nan 0.000 0.529 215 V N 2.521 122.416 119.914 -0.032 0.000 2.623 215 V HA 0.562 4.682 4.120 0.000 0.000 0.304 215 V C -1.386 174.682 176.094 -0.044 0.000 1.054 215 V CA -1.046 61.239 62.300 -0.025 0.000 0.882 215 V CB 1.895 33.724 31.823 0.011 0.000 1.002 215 V HN 0.387 nan 8.190 nan 0.000 0.424 216 N N 3.559 122.226 118.700 -0.055 0.000 2.242 216 N HA 0.548 5.288 4.740 0.000 0.000 0.292 216 N C -1.447 174.068 175.510 0.008 0.000 1.125 216 N CA -0.744 52.277 53.050 -0.049 0.000 0.783 216 N CB 3.094 41.506 38.487 -0.125 0.000 1.558 216 N HN 0.646 nan 8.380 nan 0.000 0.472 217 Q N 0.890 120.736 119.800 0.076 0.000 2.309 217 Q HA 0.420 4.761 4.340 0.000 0.000 0.270 217 Q C -1.069 174.991 176.000 0.100 0.000 1.023 217 Q CA -0.486 55.427 55.803 0.183 0.000 0.758 217 Q CB 2.265 31.229 28.738 0.377 0.000 1.247 217 Q HN 0.419 nan 8.270 nan 0.000 0.455 218 T N 3.106 117.662 114.554 0.003 0.000 2.807 218 T HA 0.543 4.893 4.350 0.000 0.000 0.279 218 T C -0.309 174.421 174.700 0.050 0.000 0.993 218 T CA -0.527 61.545 62.100 -0.047 0.000 0.970 218 T CB 0.839 69.624 68.868 -0.138 0.000 0.950 218 T HN 0.313 nan 8.240 nan 0.000 0.441 219 L N 3.393 124.666 121.223 0.084 0.000 2.331 219 L HA 0.662 5.003 4.340 0.000 0.000 0.275 219 L C -0.642 176.239 176.870 0.018 0.000 1.022 219 L CA -1.049 53.854 54.840 0.107 0.000 0.812 219 L CB 1.297 43.433 42.059 0.129 0.000 1.257 219 L HN 0.339 nan 8.230 nan 0.000 0.435 220 L N 2.243 123.464 121.223 -0.002 0.000 2.410 220 L HA 0.503 4.843 4.340 0.000 0.000 0.270 220 L C -0.728 176.070 176.870 -0.120 0.000 0.983 220 L CA -0.553 54.200 54.840 -0.145 0.000 0.822 220 L CB 2.488 44.393 42.059 -0.257 0.000 1.285 220 L HN 0.627 nan 8.230 nan 0.000 0.409 221 E N 2.334 122.428 120.200 -0.176 0.000 2.199 221 E HA 0.495 4.845 4.350 0.000 0.000 0.269 221 E C -1.332 175.157 176.600 -0.184 0.000 0.899 221 E CA -0.603 55.762 56.400 -0.058 0.000 0.772 221 E CB 2.515 32.215 29.700 -0.000 0.000 1.155 221 E HN 0.215 nan 8.360 nan 0.000 0.408 222 F N 1.014 120.970 119.950 0.009 0.000 2.380 222 F HA 0.160 4.687 4.527 0.001 0.000 0.319 222 F C 1.918 177.720 175.800 0.003 0.000 1.113 222 F CA -0.389 57.614 58.000 0.005 0.000 1.056 222 F CB 0.711 39.713 39.000 0.004 0.000 1.289 222 F HN 0.514 nan 8.300 nan 0.000 0.515 223 E N 0.289 120.601 120.200 0.187 0.000 2.118 223 E HA -0.221 4.130 4.350 0.000 0.000 0.195 223 E C 0.970 177.623 176.600 0.089 0.000 0.992 223 E CA 1.657 58.116 56.400 0.098 0.000 0.804 223 E CB -0.227 29.520 29.700 0.078 0.000 0.741 223 E HN 0.601 nan 8.360 nan 0.000 0.458 224 D N -1.149 119.314 120.400 0.106 0.000 2.325 224 D HA 0.054 4.694 4.640 0.000 0.000 0.225 224 D C 1.196 177.535 176.300 0.065 0.000 1.096 224 D CA 0.654 54.691 54.000 0.062 0.000 0.844 224 D CB 0.345 41.165 40.800 0.033 0.000 0.925 224 D HN 0.214 nan 8.370 nan 0.000 0.513 225 G N 0.097 108.955 108.800 0.097 0.000 2.199 225 G HA2 -0.319 3.642 3.960 0.000 0.000 0.254 225 G HA3 -0.319 3.642 3.960 0.000 0.000 0.254 225 G C 0.371 175.337 174.900 0.111 0.000 0.982 225 G CA 0.207 45.359 45.100 0.087 0.000 0.632 225 G HN 0.488 nan 8.290 nan 0.000 0.529 226 K N 0.229 120.702 120.400 0.122 0.000 2.187 226 K HA 0.527 4.847 4.320 0.000 0.000 0.247 226 K C 0.548 177.304 176.600 0.260 0.000 1.019 226 K CA 0.260 56.605 56.287 0.098 0.000 0.893 226 K CB 0.320 32.791 32.500 -0.049 0.000 1.025 226 K HN 0.443 nan 8.250 nan 0.000 0.500 227 Q N -0.802 119.135 119.800 0.229 0.000 2.451 227 Q HA 0.684 5.024 4.340 0.000 0.000 0.281 227 Q C -1.555 174.654 176.000 0.348 0.000 1.099 227 Q CA -1.013 54.971 55.803 0.303 0.000 0.806 227 Q CB 2.450 31.287 28.738 0.164 0.000 1.419 227 Q HN 0.672 nan 8.270 nan 0.000 0.427 228 A N 0.946 123.993 122.820 0.378 0.000 2.572 228 A HA 0.628 4.948 4.320 0.000 0.000 0.295 228 A C -2.285 175.460 177.584 0.269 0.000 1.072 228 A CA -0.485 51.760 52.037 0.346 0.000 0.691 228 A CB 1.194 20.479 19.000 0.475 0.000 1.291 228 A HN 0.662 nan 8.150 nan 0.000 0.404 229 Y N 1.483 121.863 120.300 0.132 0.000 2.377 229 Y HA 0.718 5.268 4.550 0.000 0.000 0.339 229 Y C -1.295 174.652 175.900 0.079 0.000 1.011 229 Y CA -1.432 56.722 58.100 0.092 0.000 1.093 229 Y CB 1.693 40.208 38.460 0.091 0.000 1.201 229 Y HN 0.785 nan 8.280 nan 0.000 0.455 230 L N 6.062 126.821 121.223 -0.774 0.000 2.404 230 L HA 0.815 5.155 4.340 0.000 0.000 0.272 230 L C -0.730 175.583 176.870 -0.927 0.000 0.980 230 L CA -0.268 54.144 54.840 -0.713 0.000 0.836 230 L CB 1.641 43.522 42.059 -0.296 0.000 1.238 230 L HN 0.837 nan 8.230 nan 0.000 0.408 231 G N 2.407 110.701 108.800 -0.842 0.000 2.343 231 G HA2 0.597 4.557 3.960 0.000 0.000 0.319 231 G HA3 0.597 4.557 3.960 0.000 0.000 0.319 231 G C -0.770 174.028 174.900 -0.169 0.000 1.126 231 G CA -0.109 44.791 45.100 -0.333 0.000 0.889 231 G HN 0.745 nan 8.290 nan 0.000 0.457 232 T N -0.093 114.378 114.554 -0.137 0.000 2.881 232 T HA 0.651 5.001 4.350 0.000 0.000 0.290 232 T C -0.885 173.726 174.700 -0.148 0.000 1.000 232 T CA -1.114 60.886 62.100 -0.168 0.000 0.978 232 T CB 2.257 70.971 68.868 -0.256 0.000 0.997 232 T HN 0.485 nan 8.240 nan 0.000 0.443 233 N N 1.490 120.117 118.700 -0.122 0.000 2.406 233 N HA 0.255 4.995 4.740 0.000 0.000 0.283 233 N C -1.651 173.919 175.510 0.100 0.000 1.074 233 N CA -0.580 52.466 53.050 -0.007 0.000 0.916 233 N CB 1.853 40.377 38.487 0.062 0.000 1.639 233 N HN 0.753 nan 8.380 nan 0.000 0.485 234 W N 2.481 123.759 121.300 -0.037 0.000 2.693 234 W HA 0.553 5.213 4.660 0.000 0.000 0.415 234 W C 0.372 176.886 176.519 -0.008 0.000 0.932 234 W CA -0.414 56.899 57.345 -0.054 0.000 2.200 234 W CB -0.214 29.192 29.460 -0.091 0.000 1.188 234 W HN 0.698 nan 8.180 nan 0.000 0.665 235 A N 0.164 123.117 122.820 0.221 0.000 2.568 235 A HA 0.514 4.835 4.320 0.000 0.000 0.287 235 A C -0.089 177.576 177.584 0.134 0.000 0.967 235 A CA 0.191 52.337 52.037 0.182 0.000 1.004 235 A CB -0.801 18.359 19.000 0.267 0.000 1.233 235 A HN 0.101 nan 8.150 nan 0.000 0.513 236 C N -3.969 115.400 119.300 0.116 0.000 3.311 236 C HA 0.757 5.217 4.460 0.000 0.000 0.325 236 C C -3.225 171.819 174.990 0.090 0.000 1.352 236 C CA -2.020 57.051 59.018 0.089 0.000 1.308 236 C CB 0.874 28.671 27.740 0.096 0.000 1.619 236 C HN 0.158 nan 8.230 nan 0.000 0.469 237 P HA 0.245 nan 4.420 nan 0.000 0.266 237 P C 0.563 177.934 177.300 0.119 0.000 1.193 237 P CA 1.047 64.200 63.100 0.088 0.000 0.770 237 P CB 0.219 31.964 31.700 0.075 0.000 0.836 238 G N 1.578 110.464 108.800 0.143 0.000 2.265 238 G HA2 0.305 4.265 3.960 0.000 0.000 0.240 238 G HA3 0.305 4.265 3.960 0.000 0.000 0.240 238 G C -0.663 174.354 174.900 0.195 0.000 1.270 238 G CA 0.028 45.243 45.100 0.192 0.000 0.901 238 G HN 0.374 nan 8.290 nan 0.000 0.507 239 V N 2.891 122.938 119.914 0.221 0.000 2.808 239 V HA 0.598 4.719 4.120 0.000 0.000 0.308 239 V C -1.099 175.147 176.094 0.254 0.000 1.099 239 V CA -0.752 61.670 62.300 0.204 0.000 0.920 239 V CB 2.018 33.929 31.823 0.147 0.000 1.014 239 V HN 0.712 nan 8.190 nan 0.000 0.425 240 F N 4.227 124.190 119.950 0.022 0.000 2.612 240 F HA 0.769 5.297 4.527 0.000 0.000 0.332 240 F C -0.090 175.676 175.800 -0.057 0.000 1.167 240 F CA -0.119 57.808 58.000 -0.121 0.000 0.970 240 F CB 1.801 40.613 39.000 -0.315 0.000 1.234 240 F HN 0.566 nan 8.300 nan 0.000 0.453 241 S N 5.844 121.493 115.700 -0.085 0.000 2.579 241 S HA 0.874 5.344 4.470 0.000 0.000 0.272 241 S C -1.319 173.312 174.600 0.052 0.000 1.141 241 S CA -0.819 57.419 58.200 0.064 0.000 0.843 241 S CB 2.117 65.370 63.200 0.087 0.000 1.122 241 S HN 0.514 nan 8.310 nan 0.000 0.468 242 I N 1.777 122.477 120.570 0.217 0.000 2.548 242 I HA 0.400 4.571 4.170 0.000 0.000 0.287 242 I C -1.484 174.722 176.117 0.149 0.000 1.103 242 I CA -0.734 60.664 61.300 0.164 0.000 1.049 242 I CB 2.207 40.312 38.000 0.176 0.000 1.232 242 I HN 0.568 nan 8.210 nan 0.000 0.429 243 N N 5.741 124.491 118.700 0.083 0.000 2.372 243 N HA 0.509 5.249 4.740 0.000 0.000 0.285 243 N C -0.924 174.397 175.510 -0.315 0.000 1.008 243 N CA -0.430 52.573 53.050 -0.079 0.000 0.880 243 N CB 2.963 41.491 38.487 0.069 0.000 1.239 243 N HN 0.168 nan 8.380 nan 0.000 0.484 244 V N 3.004 122.615 119.914 -0.505 0.000 2.417 244 V HA 0.368 4.488 4.120 0.000 0.000 0.291 244 V C -0.926 174.811 176.094 -0.595 0.000 1.024 244 V CA -0.688 61.374 62.300 -0.397 0.000 0.861 244 V CB 0.548 32.221 31.823 -0.250 0.000 0.985 244 V HN 0.473 nan 8.190 nan 0.000 0.436 245 Y N 2.811 123.056 120.300 -0.093 0.000 2.353 245 Y HA 0.709 5.260 4.550 0.000 0.000 0.340 245 Y C 0.818 176.673 175.900 -0.075 0.000 0.972 245 Y CA -0.284 57.764 58.100 -0.086 0.000 1.157 245 Y CB 1.821 40.264 38.460 -0.029 0.000 1.157 245 Y HN 0.729 nan 8.280 nan 0.000 0.495 246 G N 0.051 108.862 108.800 0.018 0.000 2.498 246 G HA2 0.380 4.341 3.960 0.000 0.000 0.312 246 G HA3 0.380 4.341 3.960 0.000 0.000 0.312 246 G C 0.624 175.543 174.900 0.032 0.000 1.230 246 G CA -0.566 44.535 45.100 0.001 0.000 0.968 246 G HN 0.580 nan 8.290 nan 0.000 0.481 247 T N -1.916 112.657 114.554 0.033 0.000 2.995 247 T HA 0.033 4.383 4.350 0.000 0.000 0.269 247 T C 1.533 176.284 174.700 0.086 0.000 1.091 247 T CA 1.006 63.142 62.100 0.060 0.000 1.128 247 T CB 0.013 68.908 68.868 0.045 0.000 0.891 247 T HN 0.404 nan 8.240 nan 0.000 0.492 248 K N 0.643 121.078 120.400 0.058 0.000 2.365 248 K HA 0.597 4.918 4.320 0.000 0.000 0.195 248 K C 0.707 177.331 176.600 0.039 0.000 1.079 248 K CA 0.436 56.773 56.287 0.084 0.000 0.979 248 K CB 0.887 33.419 32.500 0.054 0.000 0.929 248 K HN 0.444 nan 8.250 nan 0.000 0.523 249 A N 1.170 123.975 122.820 -0.025 0.000 2.602 249 A HA 0.574 4.894 4.320 0.000 0.000 0.290 249 A C -1.505 175.988 177.584 -0.152 0.000 1.114 249 A CA -0.905 51.075 52.037 -0.094 0.000 0.683 249 A CB 1.177 20.125 19.000 -0.086 0.000 1.281 249 A HN 0.000 nan 8.150 nan 0.000 0.416 250 N N -0.223 118.322 118.700 -0.258 0.000 2.328 250 N HA 0.703 5.443 4.740 0.000 0.000 0.299 250 N C -1.437 173.696 175.510 -0.629 0.000 1.179 250 N CA -0.368 52.390 53.050 -0.486 0.000 0.793 250 N CB 1.715 39.815 38.487 -0.644 0.000 1.366 250 N HN 0.554 nan 8.380 nan 0.000 0.493 251 L N 1.267 122.056 121.223 -0.723 0.000 2.341 251 L HA 0.547 4.888 4.340 0.000 0.000 0.278 251 L C -1.163 175.341 176.870 -0.611 0.000 1.005 251 L CA -0.691 53.841 54.840 -0.513 0.000 0.818 251 L CB 0.999 42.896 42.059 -0.270 0.000 1.259 251 L HN 0.350 nan 8.230 nan 0.000 0.418 252 F N 2.822 122.757 119.950 -0.025 0.000 2.434 252 F HA 0.366 4.893 4.527 0.000 0.000 0.355 252 F C -0.377 175.494 175.800 0.118 0.000 1.115 252 F CA -0.778 57.232 58.000 0.016 0.000 1.010 252 F CB 1.048 40.050 39.000 0.004 0.000 1.234 252 F HN 0.231 nan 8.300 nan 0.000 0.439 253 Y N 3.236 123.634 120.300 0.163 0.000 2.377 253 Y HA 0.626 5.176 4.550 0.000 0.000 0.339 253 Y C -0.950 175.052 175.900 0.170 0.000 1.011 253 Y CA -0.732 57.452 58.100 0.140 0.000 1.093 253 Y CB 1.404 39.919 38.460 0.093 0.000 1.201 253 Y HN 0.576 nan 8.280 nan 0.000 0.455 254 Q N 5.884 125.420 119.800 -0.440 0.000 2.304 254 Q HA 0.475 4.816 4.340 0.000 0.000 0.270 254 Q C -2.071 173.605 176.000 -0.539 0.000 1.035 254 Q CA -1.162 54.441 55.803 -0.334 0.000 0.781 254 Q CB 2.986 31.668 28.738 -0.093 0.000 1.261 254 Q HN 0.727 nan 8.270 nan 0.000 0.444 255 L N 2.272 123.314 121.223 -0.302 0.000 2.362 255 L HA 0.440 4.780 4.340 0.000 0.000 0.275 255 L C -1.106 175.810 176.870 0.077 0.000 0.998 255 L CA -0.407 54.337 54.840 -0.161 0.000 0.820 255 L CB 1.758 43.700 42.059 -0.196 0.000 1.270 255 L HN 0.452 nan 8.230 nan 0.000 0.415 256 D N 3.264 123.753 120.400 0.149 0.000 2.422 256 D HA 0.020 4.661 4.640 0.000 0.000 0.227 256 D C 0.649 177.149 176.300 0.333 0.000 1.190 256 D CA 0.044 54.202 54.000 0.264 0.000 0.905 256 D CB 0.152 41.141 40.800 0.314 0.000 1.034 256 D HN 0.506 nan 8.370 nan 0.000 0.507 257 F N 3.053 123.120 119.950 0.194 0.000 2.502 257 F HA -0.108 4.419 4.527 0.000 0.000 0.298 257 F C 2.183 178.141 175.800 0.264 0.000 1.111 257 F CA 1.097 59.224 58.000 0.211 0.000 1.445 257 F CB 0.045 39.159 39.000 0.190 0.000 1.081 257 F HN 0.382 nan 8.300 nan 0.000 0.558 258 S N -1.406 114.424 115.700 0.217 0.000 2.500 258 S HA -0.237 4.234 4.470 0.000 0.000 0.239 258 S C 1.187 175.698 174.600 -0.149 0.000 0.989 258 S CA 0.707 58.913 58.200 0.010 0.000 0.951 258 S CB -1.083 62.119 63.200 0.002 0.000 0.759 258 S HN 0.557 nan 8.310 nan 0.000 0.523 259 W N 0.559 121.815 121.300 -0.073 0.000 3.223 259 W HA 0.451 5.111 4.660 0.001 0.000 0.389 259 W C 1.487 178.002 176.519 -0.006 0.000 1.118 259 W CA -1.429 55.850 57.345 -0.110 0.000 1.902 259 W CB -0.291 29.003 29.460 -0.278 0.000 1.094 259 W HN 0.322 nan 8.180 nan 0.000 0.666 260 W N 1.364 122.584 121.300 -0.134 0.000 2.358 260 W HA -0.252 4.408 4.660 0.000 0.000 0.303 260 W C 2.089 178.694 176.519 0.143 0.000 1.208 260 W CA 2.564 59.858 57.345 -0.085 0.000 1.274 260 W CB -0.860 28.208 29.460 -0.653 0.000 1.138 260 W HN 0.018 nan 8.180 nan 0.000 0.515 261 S N 0.344 116.203 115.700 0.264 0.000 2.406 261 S HA -0.154 4.317 4.470 0.000 0.000 0.228 261 S C 0.704 175.317 174.600 0.020 0.000 1.020 261 S CA 0.867 59.164 58.200 0.162 0.000 0.965 261 S CB -0.969 62.313 63.200 0.136 0.000 0.798 261 S HN 0.228 nan 8.310 nan 0.000 0.488 262 N N 2.582 121.315 118.700 0.055 0.000 3.103 262 N HA 0.211 4.952 4.740 0.000 0.000 0.305 262 N C 1.051 176.624 175.510 0.105 0.000 1.232 262 N CA 0.286 53.392 53.050 0.094 0.000 1.190 262 N CB 0.418 39.030 38.487 0.207 0.000 1.461 262 N HN 0.571 nan 8.380 nan 0.000 0.538 263 S N -0.145 115.527 115.700 -0.046 0.000 2.423 263 S HA -0.183 4.288 4.470 0.000 0.000 0.231 263 S C 1.503 176.080 174.600 -0.037 0.000 1.014 263 S CA 0.823 58.903 58.200 -0.200 0.000 0.965 263 S CB -0.079 62.742 63.200 -0.631 0.000 0.785 263 S HN 0.558 nan 8.310 nan 0.000 0.495 264 D N 2.245 122.642 120.400 -0.006 0.000 2.310 264 D HA -0.087 4.553 4.640 0.000 0.000 0.212 264 D C 1.607 177.951 176.300 0.073 0.000 0.965 264 D CA 1.250 55.265 54.000 0.025 0.000 0.879 264 D CB -0.384 40.424 40.800 0.013 0.000 0.921 264 D HN 0.635 nan 8.370 nan 0.000 0.510 265 V N -4.398 115.591 119.914 0.126 0.000 3.398 265 V HA 0.214 4.334 4.120 0.000 0.000 0.298 265 V C 1.800 178.020 176.094 0.210 0.000 1.496 265 V CA 0.077 62.464 62.300 0.144 0.000 1.044 265 V CB -0.027 31.895 31.823 0.164 0.000 0.880 265 V HN -0.083 nan 8.190 nan 0.000 0.443 266 T N 1.002 115.695 114.554 0.231 0.000 2.685 266 T HA -0.248 4.102 4.350 0.000 0.000 0.268 266 T C 1.560 176.374 174.700 0.190 0.000 1.034 266 T CA 2.556 64.796 62.100 0.234 0.000 1.149 266 T CB -0.456 68.489 68.868 0.129 0.000 0.860 266 T HN 0.562 nan 8.240 nan 0.000 0.449 267 D N 0.843 121.343 120.400 0.167 0.000 2.149 267 D HA -0.094 4.547 4.640 0.000 0.000 0.198 267 D C 2.105 178.507 176.300 0.170 0.000 0.990 267 D CA 0.980 55.131 54.000 0.252 0.000 0.839 267 D CB -0.195 40.803 40.800 0.329 0.000 0.948 267 D HN 0.570 nan 8.370 nan 0.000 0.460 268 E N -0.369 119.832 120.200 0.001 0.000 2.333 268 E HA -0.122 4.229 4.350 0.000 0.000 0.198 268 E C 0.716 177.015 176.600 -0.502 0.000 1.007 268 E CA 0.566 56.811 56.400 -0.259 0.000 0.845 268 E CB 0.065 29.572 29.700 -0.322 0.000 0.766 268 E HN 0.462 nan 8.360 nan 0.000 0.507 269 H N -0.161 118.809 119.070 -0.167 0.000 2.524 269 H HA 0.212 4.769 4.556 0.001 0.000 0.297 269 H C -0.074 175.224 175.328 -0.050 0.000 1.115 269 H CA -0.008 55.917 56.048 -0.206 0.000 1.027 269 H CB 0.187 29.721 29.762 -0.380 0.000 1.591 269 H HN 0.024 nan 8.280 nan 0.000 0.543 270 S N 0.200 115.929 115.700 0.047 0.000 2.627 270 S HA 0.609 5.079 4.470 0.000 0.000 0.283 270 S C -0.025 174.642 174.600 0.111 0.000 1.127 270 S CA -0.755 57.485 58.200 0.068 0.000 0.863 270 S CB 3.027 66.360 63.200 0.221 0.000 1.121 270 S HN 0.218 nan 8.310 nan 0.000 0.479 271 T N -0.693 113.905 114.554 0.073 0.000 2.900 271 T HA 0.738 5.088 4.350 0.000 0.000 0.295 271 T C -1.360 173.512 174.700 0.286 0.000 1.044 271 T CA -0.756 61.444 62.100 0.166 0.000 0.995 271 T CB 1.410 70.325 68.868 0.078 0.000 1.072 271 T HN 0.836 nan 8.240 nan 0.000 0.473 272 L N 2.968 124.406 121.223 0.358 0.000 2.404 272 L HA 0.682 5.023 4.340 0.000 0.000 0.272 272 L C -1.737 175.269 176.870 0.226 0.000 0.980 272 L CA -1.018 54.029 54.840 0.344 0.000 0.836 272 L CB 1.201 43.481 42.059 0.368 0.000 1.238 272 L HN 0.695 nan 8.230 nan 0.000 0.408 273 I N 4.530 125.222 120.570 0.204 0.000 2.433 273 I HA 0.428 4.599 4.170 0.000 0.000 0.292 273 I C -0.081 176.106 176.117 0.116 0.000 1.001 273 I CA -0.638 60.767 61.300 0.175 0.000 1.119 273 I CB 1.700 39.838 38.000 0.229 0.000 1.289 273 I HN 0.588 nan 8.210 nan 0.000 0.438 274 K N 6.565 127.003 120.400 0.064 0.000 2.213 274 K HA 0.445 4.765 4.320 0.000 0.000 0.270 274 K C -0.328 176.274 176.600 0.004 0.000 1.002 274 K CA -0.676 55.603 56.287 -0.013 0.000 0.868 274 K CB 1.321 33.811 32.500 -0.017 0.000 1.093 274 K HN 0.625 nan 8.250 nan 0.000 0.454 275 R N 3.927 124.398 120.500 -0.048 0.000 2.229 275 R HA 0.149 4.489 4.340 0.000 0.000 0.332 275 R C -1.053 175.178 176.300 -0.115 0.000 0.989 275 R CA -0.285 55.805 56.100 -0.017 0.000 0.842 275 R CB 0.760 31.118 30.300 0.097 0.000 1.119 275 R HN 0.844 nan 8.270 nan 0.000 0.456 276 E N 3.438 123.567 120.200 -0.119 0.000 2.429 276 E HA 0.263 4.613 4.350 0.000 0.000 0.276 276 E C -1.285 175.202 176.600 -0.188 0.000 0.953 276 E CA -0.986 55.321 56.400 -0.155 0.000 0.787 276 E CB 0.834 30.511 29.700 -0.038 0.000 1.307 276 E HN 0.233 nan 8.360 nan 0.000 0.458 277 F N 1.171 121.137 119.950 0.027 0.000 2.538 277 F HA 0.408 4.935 4.527 0.000 0.000 0.371 277 F C 0.815 176.627 175.800 0.021 0.000 1.087 277 F CA 0.274 58.289 58.000 0.025 0.000 1.250 277 F CB 1.020 40.033 39.000 0.021 0.000 1.110 277 F HN 0.654 nan 8.300 nan 0.000 0.570 289 L N 1.055 122.362 121.223 0.141 0.000 2.334 289 L HA 0.870 5.210 4.340 0.000 0.000 0.272 289 L C -0.518 176.357 176.870 0.007 0.000 1.020 289 L CA -0.610 54.224 54.840 -0.008 0.000 0.812 289 L CB 1.677 43.670 42.059 -0.110 0.000 1.264 289 L HN 0.817 nan 8.230 nan 0.000 0.439 290 R N -0.475 120.015 120.500 -0.016 0.000 2.707 290 R HA 0.627 4.967 4.340 0.000 0.000 0.272 290 R C -1.998 174.309 176.300 0.011 0.000 1.011 290 R CA -1.001 55.105 56.100 0.011 0.000 0.893 290 R CB 1.647 31.961 30.300 0.025 0.000 1.233 290 R HN 0.232 nan 8.270 nan 0.000 0.464 291 D N 1.352 121.772 120.400 0.032 0.000 2.308 291 D HA 0.426 5.066 4.640 0.000 0.000 0.242 291 D C -0.894 175.434 176.300 0.047 0.000 1.059 291 D CA -0.471 53.563 54.000 0.057 0.000 0.830 291 D CB 2.257 43.103 40.800 0.077 0.000 1.161 291 D HN 0.287 nan 8.370 nan 0.000 0.494 292 V N 2.322 122.266 119.914 0.050 0.000 2.540 292 V HA 0.288 4.409 4.120 0.000 0.000 0.302 292 V C 0.259 176.386 176.094 0.055 0.000 1.035 292 V CA -1.052 61.273 62.300 0.041 0.000 0.873 292 V CB 2.041 33.883 31.823 0.031 0.000 0.992 292 V HN 0.352 nan 8.190 nan 0.000 0.428 293 K N 3.543 123.971 120.400 0.046 0.000 2.298 293 K HA 0.501 4.821 4.320 0.000 0.000 0.280 293 K C -0.926 175.710 176.600 0.061 0.000 1.032 293 K CA -0.284 56.037 56.287 0.058 0.000 0.958 293 K CB 1.205 33.724 32.500 0.031 0.000 0.978 293 K HN 0.480 nan 8.250 nan 0.000 0.472 294 V N 4.297 124.274 119.914 0.106 0.000 2.472 294 V HA 0.178 4.298 4.120 0.000 0.000 0.290 294 V C -0.317 175.857 176.094 0.134 0.000 1.037 294 V CA -0.730 61.648 62.300 0.129 0.000 0.908 294 V CB 1.573 33.495 31.823 0.166 0.000 0.985 294 V HN 0.862 nan 8.190 nan 0.000 0.454 295 D N 3.983 124.420 120.400 0.062 0.000 2.181 295 D HA 0.679 5.319 4.640 0.000 0.000 0.248 295 D C -0.640 175.677 176.300 0.028 0.000 1.020 295 D CA 0.156 54.099 54.000 -0.096 0.000 0.891 295 D CB 2.137 42.875 40.800 -0.104 0.000 1.187 295 D HN 0.407 nan 8.370 nan 0.000 0.443 296 F N -1.521 118.433 119.950 0.006 0.000 2.686 296 F HA 0.487 5.015 4.527 0.000 0.000 0.311 296 F C -0.150 175.650 175.800 0.001 0.000 1.128 296 F CA -1.419 56.584 58.000 0.005 0.000 0.946 296 F CB 0.859 39.865 39.000 0.010 0.000 1.336 296 F HN -0.078 nan 8.300 nan 0.000 0.457 297 E N 1.032 121.352 120.200 0.200 0.000 2.373 297 E HA 0.375 4.725 4.350 0.000 0.000 0.267 297 E C -0.722 175.997 176.600 0.197 0.000 1.032 297 E CA 0.051 56.522 56.400 0.117 0.000 0.889 297 E CB 1.063 30.820 29.700 0.094 0.000 0.984 297 E HN 0.649 nan 8.360 nan 0.000 0.425 298 S N 1.556 117.319 115.700 0.104 0.000 2.565 298 S HA 0.360 4.830 4.470 0.000 0.000 0.276 298 S C -0.688 173.970 174.600 0.097 0.000 1.326 298 S CA -0.757 57.517 58.200 0.123 0.000 1.045 298 S CB 0.852 64.090 63.200 0.063 0.000 0.918 298 S HN 0.311 nan 8.310 nan 0.000 0.505 299 V N 2.713 122.687 119.914 0.100 0.000 2.487 299 V HA 0.245 4.365 4.120 0.000 0.000 0.298 299 V C -0.114 176.025 176.094 0.074 0.000 1.028 299 V CA -0.944 61.398 62.300 0.069 0.000 0.860 299 V CB 1.896 33.753 31.823 0.057 0.000 0.991 299 V HN 0.797 nan 8.190 nan 0.000 0.427 300 D N 3.156 123.576 120.400 0.033 0.000 2.441 300 D HA 0.023 4.663 4.640 0.000 0.000 0.243 300 D C 1.452 177.722 176.300 -0.050 0.000 1.257 300 D CA 0.121 54.108 54.000 -0.021 0.000 1.027 300 D CB 0.315 41.087 40.800 -0.047 0.000 1.084 300 D HN 0.836 nan 8.370 nan 0.000 0.514 301 H N 1.776 120.788 119.070 -0.095 0.000 2.387 301 H HA -0.121 4.435 4.556 0.000 0.000 0.299 301 H C 1.793 177.090 175.328 -0.052 0.000 1.099 301 H CA 1.033 57.019 56.048 -0.105 0.000 1.315 301 H CB -0.100 29.532 29.762 -0.218 0.000 1.380 301 H HN 0.339 nan 8.280 nan 0.000 0.513 302 L N -0.027 120.950 121.223 -0.411 0.000 2.095 302 L HA -0.013 4.328 4.340 0.000 0.000 0.204 302 L C 2.983 179.783 176.870 -0.118 0.000 1.080 302 L CA 1.378 56.099 54.840 -0.198 0.000 0.759 302 L CB -0.402 41.475 42.059 -0.303 0.000 0.914 302 L HN 0.291 nan 8.230 nan 0.000 0.439 303 R N 0.870 121.291 120.500 -0.131 0.000 2.090 303 R HA -0.108 4.232 4.340 0.000 0.000 0.228 303 R C 2.165 178.437 176.300 -0.047 0.000 1.110 303 R CA 1.627 57.684 56.100 -0.071 0.000 0.973 303 R CB -0.115 30.145 30.300 -0.066 0.000 0.869 303 R HN 0.364 nan 8.270 nan 0.000 0.440 304 V N -0.097 119.799 119.914 -0.031 0.000 2.871 304 V HA -0.098 4.022 4.120 0.000 0.000 0.256 304 V C 2.042 178.138 176.094 0.004 0.000 1.082 304 V CA 1.572 63.868 62.300 -0.007 0.000 1.105 304 V CB -0.391 31.436 31.823 0.008 0.000 0.713 304 V HN 0.520 nan 8.190 nan 0.000 0.473 305 E N 1.299 121.509 120.200 0.016 0.000 2.047 305 E HA -0.152 4.198 4.350 0.000 0.000 0.191 305 E C 2.059 178.661 176.600 0.002 0.000 0.987 305 E CA 1.884 58.322 56.400 0.063 0.000 0.799 305 E CB -0.731 29.073 29.700 0.172 0.000 0.752 305 E HN 0.473 nan 8.360 nan 0.000 0.449 306 V N 1.456 121.283 119.914 -0.145 0.000 2.407 306 V HA -0.224 3.897 4.120 0.000 0.000 0.248 306 V C 2.261 178.276 176.094 -0.133 0.000 1.055 306 V CA 2.198 64.334 62.300 -0.273 0.000 1.049 306 V CB -0.665 30.890 31.823 -0.448 0.000 0.662 306 V HN 0.251 nan 8.190 nan 0.000 0.455 307 E N -0.016 120.141 120.200 -0.072 0.000 2.106 307 E HA -0.251 4.099 4.350 0.000 0.000 0.192 307 E C 2.295 178.892 176.600 -0.007 0.000 0.984 307 E CA 1.224 57.606 56.400 -0.030 0.000 0.806 307 E CB -0.076 29.620 29.700 -0.007 0.000 0.750 307 E HN 0.739 nan 8.360 nan 0.000 0.458 308 E N 0.294 120.498 120.200 0.006 0.000 2.204 308 E HA -0.171 4.179 4.350 0.000 0.000 0.195 308 E C 1.833 178.444 176.600 0.020 0.000 0.990 308 E CA 1.028 57.443 56.400 0.024 0.000 0.821 308 E CB 0.227 29.951 29.700 0.039 0.000 0.750 308 E HN 0.071 nan 8.360 nan 0.000 0.477 309 V N 1.087 121.007 119.914 0.011 0.000 2.379 309 V HA -0.184 3.936 4.120 0.000 0.000 0.245 309 V C 2.500 178.566 176.094 -0.048 0.000 1.044 309 V CA 1.517 63.821 62.300 0.006 0.000 1.036 309 V CB -0.776 31.061 31.823 0.024 0.000 0.664 309 V HN 0.441 nan 8.190 nan 0.000 0.453 310 A N 0.217 122.999 122.820 -0.063 0.000 1.883 310 A HA -0.287 4.033 4.320 0.000 0.000 0.217 310 A C 2.015 179.546 177.584 -0.089 0.000 1.186 310 A CA 2.278 54.263 52.037 -0.087 0.000 0.624 310 A CB -0.673 18.303 19.000 -0.040 0.000 0.822 310 A HN 0.521 nan 8.150 nan 0.000 0.444 311 D N -0.496 119.892 120.400 -0.019 0.000 2.178 311 D HA -0.085 4.555 4.640 0.000 0.000 0.202 311 D C 2.079 178.366 176.300 -0.022 0.000 0.974 311 D CA 1.745 55.753 54.000 0.015 0.000 0.841 311 D CB -0.240 40.595 40.800 0.059 0.000 0.953 311 D HN 0.430 nan 8.370 nan 0.000 0.478 312 V N -1.153 118.749 119.914 -0.019 0.000 3.129 312 V HA 0.043 4.163 4.120 0.000 0.000 0.259 312 V C 2.236 178.309 176.094 -0.036 0.000 1.116 312 V CA 0.376 62.674 62.300 -0.004 0.000 1.127 312 V CB -0.432 31.411 31.823 0.033 0.000 0.742 312 V HN 0.057 nan 8.190 nan 0.000 0.474 313 I N -0.253 120.251 120.570 -0.112 0.000 2.162 313 I HA -0.070 4.100 4.170 0.000 0.000 0.238 313 I C 3.054 179.040 176.117 -0.219 0.000 1.076 313 I CA 1.284 62.453 61.300 -0.220 0.000 1.353 313 I CB -0.389 37.353 38.000 -0.431 0.000 1.063 313 I HN 0.169 nan 8.210 nan 0.000 0.408 314 R N 1.507 121.820 120.500 -0.313 0.000 2.070 314 R HA -0.078 4.262 4.340 0.000 0.000 0.233 314 R C 1.130 177.295 176.300 -0.225 0.000 1.137 314 R CA 1.265 57.105 56.100 -0.432 0.000 0.945 314 R CB -0.792 28.867 30.300 -1.068 0.000 0.845 314 R HN 0.515 nan 8.270 nan 0.000 0.430 315 N N 0.398 119.023 118.700 -0.124 0.000 2.273 315 N HA 0.120 4.860 4.740 0.000 0.000 0.231 315 N C 0.601 176.108 175.510 -0.004 0.000 1.134 315 N CA 0.598 53.634 53.050 -0.023 0.000 0.856 315 N CB 0.730 39.244 38.487 0.046 0.000 1.068 315 N HN 0.217 nan 8.380 nan 0.000 0.510 316 G N 0.030 108.822 108.800 -0.014 0.000 2.939 316 G HA2 0.178 4.138 3.960 0.000 0.000 0.278 316 G HA3 0.178 4.138 3.960 0.000 0.000 0.278 316 G C 0.274 175.188 174.900 0.024 0.000 1.487 316 G CA 0.081 45.187 45.100 0.011 0.000 0.935 316 G HN 0.988 nan 8.290 nan 0.000 0.553 317 G N -1.802 107.018 108.800 0.033 0.000 2.451 317 G HA2 0.522 4.482 3.960 0.000 0.000 0.208 317 G HA3 0.522 4.482 3.960 0.000 0.000 0.208 317 G C -0.224 174.705 174.900 0.050 0.000 1.248 317 G CA 1.127 46.250 45.100 0.038 0.000 0.989 317 G HN 3.037 nan 8.290 nan 0.000 0.559 318 E N -1.978 118.254 120.200 0.054 0.000 2.412 318 E HA 0.765 5.116 4.350 0.000 0.000 0.279 318 E C 0.241 176.883 176.600 0.070 0.000 0.984 318 E CA 0.166 56.608 56.400 0.069 0.000 0.788 318 E CB 0.757 30.500 29.700 0.072 0.000 1.277 318 E HN 2.216 nan 8.360 nan 0.000 0.455 319 T N -2.306 112.298 114.554 0.083 0.000 2.748 319 T HA 0.162 4.512 4.350 0.000 0.000 0.304 319 T C 1.038 175.784 174.700 0.077 0.000 1.041 319 T CA 0.421 62.567 62.100 0.077 0.000 1.033 319 T CB 0.888 69.804 68.868 0.080 0.000 0.995 319 T HN 0.795 nan 8.240 nan 0.000 0.536 320 E N -0.165 120.075 120.200 0.067 0.000 2.208 320 E HA 0.042 4.393 4.350 0.000 0.000 0.193 320 E C 0.148 176.787 176.600 0.066 0.000 0.988 320 E CA 0.545 56.984 56.400 0.064 0.000 0.828 320 E CB 0.012 29.739 29.700 0.046 0.000 0.763 320 E HN 0.733 nan 8.360 nan 0.000 0.478 321 I N 1.058 121.670 120.570 0.070 0.000 2.563 321 I HA 0.345 4.515 4.170 0.000 0.000 0.276 321 I C 0.410 176.614 176.117 0.144 0.000 1.074 321 I CA -0.914 60.430 61.300 0.072 0.000 1.124 321 I CB 1.578 39.596 38.000 0.031 0.000 1.225 321 I HN -0.032 nan 8.210 nan 0.000 0.482 322 G N 2.668 111.581 108.800 0.187 0.000 2.510 322 G HA2 0.481 4.441 3.960 0.000 0.000 0.280 322 G HA3 0.481 4.441 3.960 0.000 0.000 0.280 322 G C 1.003 176.118 174.900 0.359 0.000 1.386 322 G CA 0.151 45.450 45.100 0.332 0.000 1.047 322 G HN 0.600 nan 8.290 nan 0.000 0.527 323 A N -1.027 121.890 122.820 0.161 0.000 1.933 323 A HA -0.006 4.314 4.320 0.000 0.000 0.218 323 A C 2.064 179.657 177.584 0.016 0.000 1.175 323 A CA 2.001 53.997 52.037 -0.068 0.000 0.628 323 A CB -0.434 18.272 19.000 -0.490 0.000 0.814 323 A HN 0.710 nan 8.150 nan 0.000 0.444 324 E N -0.256 119.952 120.200 0.013 0.000 2.107 324 E HA -0.020 4.331 4.350 0.000 0.000 0.191 324 E C 2.229 178.851 176.600 0.037 0.000 0.982 324 E CA 0.808 57.217 56.400 0.014 0.000 0.809 324 E CB -0.243 29.462 29.700 0.008 0.000 0.756 324 E HN 0.606 nan 8.360 nan 0.000 0.459 325 A N 0.995 123.848 122.820 0.056 0.000 1.968 325 A HA -0.088 4.232 4.320 0.000 0.000 0.217 325 A C 2.284 179.885 177.584 0.028 0.000 1.169 325 A CA 1.115 53.176 52.037 0.039 0.000 0.638 325 A CB -0.177 18.846 19.000 0.039 0.000 0.812 325 A HN 0.074 nan 8.150 nan 0.000 0.446 326 S N -0.403 115.348 115.700 0.085 0.000 2.387 326 S HA -0.074 4.397 4.470 0.000 0.000 0.226 326 S C 1.853 176.521 174.600 0.114 0.000 1.026 326 S CA 1.116 59.397 58.200 0.134 0.000 0.972 326 S CB -0.416 62.956 63.200 0.286 0.000 0.814 326 S HN 0.542 nan 8.310 nan 0.000 0.477 327 L N 1.922 123.195 121.223 0.084 0.000 2.012 327 L HA -0.174 4.167 4.340 0.000 0.000 0.210 327 L C 2.566 179.458 176.870 0.037 0.000 1.073 327 L CA 1.768 56.641 54.840 0.055 0.000 0.748 327 L CB -0.262 41.814 42.059 0.028 0.000 0.891 327 L HN 0.223 nan 8.230 nan 0.000 0.431 328 R N -0.379 120.137 120.500 0.028 0.000 2.127 328 R HA -0.192 4.148 4.340 0.000 0.000 0.238 328 R C 1.913 178.219 176.300 0.010 0.000 1.134 328 R CA 1.890 57.998 56.100 0.013 0.000 0.975 328 R CB -0.301 30.008 30.300 0.016 0.000 0.865 328 R HN 0.472 nan 8.270 nan 0.000 0.447 329 N N 0.818 119.531 118.700 0.021 0.000 2.171 329 N HA -0.152 4.589 4.740 0.000 0.000 0.184 329 N C 1.719 177.246 175.510 0.029 0.000 1.021 329 N CA 1.216 54.283 53.050 0.028 0.000 0.854 329 N CB -0.364 38.152 38.487 0.048 0.000 0.994 329 N HN 0.233 nan 8.380 nan 0.000 0.426 330 L N 1.287 122.537 121.223 0.046 0.000 2.046 330 L HA 0.018 4.358 4.340 0.000 0.000 0.208 330 L C 2.032 178.898 176.870 -0.006 0.000 1.077 330 L CA 1.611 56.466 54.840 0.024 0.000 0.747 330 L CB -0.880 41.205 42.059 0.042 0.000 0.896 330 L HN 0.102 nan 8.230 nan 0.000 0.432 331 A N -0.939 121.878 122.820 -0.006 0.000 2.024 331 A HA -0.125 4.195 4.320 0.000 0.000 0.220 331 A C 2.248 179.805 177.584 -0.045 0.000 1.164 331 A CA 1.832 53.855 52.037 -0.023 0.000 0.643 331 A CB -1.072 17.918 19.000 -0.018 0.000 0.806 331 A HN 0.361 nan 8.150 nan 0.000 0.451 332 V N -0.518 119.367 119.914 -0.048 0.000 2.358 332 V HA -0.219 3.901 4.120 0.000 0.000 0.246 332 V C 2.568 178.608 176.094 -0.089 0.000 1.047 332 V CA 1.861 64.116 62.300 -0.075 0.000 1.035 332 V CB -0.746 31.032 31.823 -0.075 0.000 0.658 332 V HN 0.390 nan 8.190 nan 0.000 0.452 333 V N 0.048 119.915 119.914 -0.079 0.000 2.231 333 V HA -0.322 3.798 4.120 0.000 0.000 0.248 333 V C 2.355 178.386 176.094 -0.105 0.000 1.054 333 V CA 2.368 64.609 62.300 -0.099 0.000 1.015 333 V CB -0.674 31.098 31.823 -0.085 0.000 0.638 333 V HN 0.437 nan 8.190 nan 0.000 0.444 334 L N 0.021 121.198 121.223 -0.078 0.000 2.042 334 L HA -0.215 4.126 4.340 0.000 0.000 0.210 334 L C 2.698 179.517 176.870 -0.086 0.000 1.076 334 L CA 1.734 56.531 54.840 -0.071 0.000 0.749 334 L CB -0.831 41.202 42.059 -0.044 0.000 0.893 334 L HN 0.407 nan 8.230 nan 0.000 0.432 335 A N -0.223 122.545 122.820 -0.086 0.000 1.969 335 A HA -0.088 4.233 4.320 0.000 0.000 0.218 335 A C 2.497 179.996 177.584 -0.142 0.000 1.169 335 A CA 1.502 53.482 52.037 -0.095 0.000 0.635 335 A CB -0.527 18.423 19.000 -0.084 0.000 0.810 335 A HN 0.411 nan 8.150 nan 0.000 0.445 336 A N -0.700 122.024 122.820 -0.161 0.000 1.969 336 A HA 0.078 4.398 4.320 0.000 0.000 0.218 336 A C 2.142 179.568 177.584 -0.265 0.000 1.169 336 A CA 1.605 53.513 52.037 -0.215 0.000 0.635 336 A CB -0.604 18.278 19.000 -0.197 0.000 0.810 336 A HN 0.338 nan 8.150 nan 0.000 0.445 337 V N 0.051 119.821 119.914 -0.241 0.000 2.488 337 V HA -0.173 3.947 4.120 0.000 0.000 0.246 337 V C 2.453 178.260 176.094 -0.479 0.000 1.046 337 V CA 2.079 64.167 62.300 -0.354 0.000 1.053 337 V CB -0.487 31.196 31.823 -0.234 0.000 0.679 337 V HN 0.668 nan 8.190 nan 0.000 0.458 338 K N -0.014 120.245 120.400 -0.234 0.000 2.147 338 K HA -0.178 4.143 4.320 0.000 0.000 0.205 338 K C 2.405 178.909 176.600 -0.159 0.000 1.049 338 K CA 1.535 57.748 56.287 -0.123 0.000 0.936 338 K CB -0.204 32.274 32.500 -0.037 0.000 0.722 338 K HN 0.395 nan 8.250 nan 0.000 0.446 339 S N -0.062 115.500 115.700 -0.231 0.000 2.399 339 S HA -0.087 4.383 4.470 0.000 0.000 0.231 339 S C 1.771 176.176 174.600 -0.326 0.000 1.022 339 S CA 1.198 59.228 58.200 -0.283 0.000 0.983 339 S CB -0.056 62.887 63.200 -0.428 0.000 0.803 339 S HN 0.217 nan 8.310 nan 0.000 0.480 340 V N 1.606 121.302 119.914 -0.363 0.000 2.407 340 V HA -0.056 4.065 4.120 0.000 0.000 0.245 340 V C 2.310 178.333 176.094 -0.120 0.000 1.041 340 V CA 1.673 63.806 62.300 -0.278 0.000 1.040 340 V CB -0.740 30.900 31.823 -0.305 0.000 0.671 340 V HN 0.560 nan 8.190 nan 0.000 0.455 341 H N 0.672 119.705 119.070 -0.063 0.000 2.357 341 H HA -0.014 4.543 4.556 0.000 0.000 0.301 341 H C 1.902 177.219 175.328 -0.018 0.000 1.082 341 H CA 1.375 57.403 56.048 -0.035 0.000 1.342 341 H CB 0.005 29.745 29.762 -0.036 0.000 1.389 341 H HN 0.522 nan 8.280 nan 0.000 0.511 342 E N 1.110 121.365 120.200 0.092 0.000 2.465 342 E HA 0.030 4.380 4.350 0.000 0.000 0.195 342 E C -0.109 176.532 176.600 0.067 0.000 1.028 342 E CA -0.240 56.201 56.400 0.068 0.000 0.899 342 E CB 0.451 30.181 29.700 0.050 0.000 1.032 342 E HN 0.210 nan 8.360 nan 0.000 0.468 343 K N 1.430 121.870 120.400 0.067 0.000 3.602 343 K HA -0.259 4.061 4.320 0.000 0.000 0.274 343 K C -0.226 176.498 176.600 0.206 0.000 0.864 343 K CA 0.913 57.282 56.287 0.136 0.000 0.682 343 K CB -1.905 30.697 32.500 0.170 0.000 1.576 343 K HN 0.413 nan 8.250 nan 0.000 0.447 344 R N -1.680 118.928 120.500 0.180 0.000 2.710 344 R HA 0.488 4.828 4.340 0.000 0.000 0.270 344 R C -3.199 173.245 176.300 0.240 0.000 1.021 344 R CA -2.020 54.210 56.100 0.218 0.000 0.889 344 R CB 1.738 32.098 30.300 0.100 0.000 1.243 344 R HN -0.217 nan 8.270 nan 0.000 0.464 345 P HA 0.098 nan 4.420 nan 0.000 0.271 345 P C -0.651 176.684 177.300 0.058 0.000 1.218 345 P CA -0.343 62.869 63.100 0.186 0.000 0.780 345 P CB 1.052 32.812 31.700 0.100 0.000 0.901 346 V N 2.773 122.693 119.914 0.010 0.000 2.638 346 V HA 0.196 4.317 4.120 0.000 0.000 0.306 346 V C 0.247 176.324 176.094 -0.029 0.000 1.052 346 V CA -0.736 61.553 62.300 -0.018 0.000 0.885 346 V CB 1.917 33.714 31.823 -0.043 0.000 0.999 346 V HN 0.466 nan 8.190 nan 0.000 0.424 347 E N 3.859 124.044 120.200 -0.024 0.000 2.338 347 E HA 0.249 4.599 4.350 0.000 0.000 0.272 347 E C 0.820 177.398 176.600 -0.036 0.000 1.029 347 E CA -0.460 55.922 56.400 -0.030 0.000 0.872 347 E CB 1.511 31.198 29.700 -0.020 0.000 1.015 347 E HN 0.391 nan 8.360 nan 0.000 0.417 348 I N 1.988 122.530 120.570 -0.046 0.000 2.335 348 I HA -0.277 3.893 4.170 0.000 0.000 0.251 348 I C 2.193 178.294 176.117 -0.028 0.000 1.129 348 I CA 1.239 62.513 61.300 -0.043 0.000 1.402 348 I CB -1.547 36.421 38.000 -0.052 0.000 1.069 348 I HN 0.541 nan 8.210 nan 0.000 0.424 349 A N 0.811 123.618 122.820 -0.022 0.000 1.903 349 A HA -0.269 4.051 4.320 0.000 0.000 0.219 349 A C 2.251 179.827 177.584 -0.013 0.000 1.191 349 A CA 2.067 54.095 52.037 -0.014 0.000 0.638 349 A CB -0.760 18.233 19.000 -0.011 0.000 0.823 349 A HN 0.521 nan 8.150 nan 0.000 0.451 350 E N -0.586 119.605 120.200 -0.015 0.000 2.085 350 E HA -0.200 4.150 4.350 0.000 0.000 0.194 350 E C 1.927 178.519 176.600 -0.012 0.000 0.994 350 E CA 1.386 57.779 56.400 -0.012 0.000 0.801 350 E CB -0.274 29.419 29.700 -0.013 0.000 0.743 350 E HN 0.653 nan 8.360 nan 0.000 0.453 351 I N 0.673 121.232 120.570 -0.017 0.000 2.235 351 I HA -0.164 4.006 4.170 0.000 0.000 0.241 351 I C 2.384 178.494 176.117 -0.011 0.000 1.085 351 I CA 1.112 62.402 61.300 -0.016 0.000 1.378 351 I CB -1.050 36.937 38.000 -0.023 0.000 1.076 351 I HN 0.113 nan 8.210 nan 0.000 0.415 352 I N 0.081 120.644 120.570 -0.012 0.000 2.146 352 I HA 0.097 4.267 4.170 0.000 0.000 0.231 352 I C 1.266 177.379 176.117 -0.006 0.000 1.063 352 I CA 1.143 62.438 61.300 -0.008 0.000 1.340 352 I CB -0.500 37.496 38.000 -0.007 0.000 1.100 352 I HN 0.337 nan 8.210 nan 0.000 0.403 353 G N 0.000 108.796 108.800 -0.007 0.000 5.446 353 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 353 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 353 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925