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 1s2m_1_A DATA FIRST_RESID 46 DATA SEQUENCE NTFEDFYLKR ELLMGIFEAG FEKPSPIQEE AIPVAITGRD ILARAKNGTG DATA SEQUENCE KTAAFVIPTL EKVKPKLNKI QALIMVPTRE LALQTSQVVR TLGKHCGISC DATA SEQUENCE MVTTGGTNLR DDILRLNETV HILVGTPGRV LDLASRKVAD LSDCSLFIMD DATA SEQUENCE EADKMLSRDF KTIIEQILSF LPPTHQSLLF SATFPLTVKE FMVKHLHKPY DATA SEQUENCE EINLMEELTL KGITQYYAFV EERQKLHCLN TLFSKLQINQ AIIFCNSTNR DATA SEQUENCE VELLAKKITD LGYSCYYSHA RMKQQERNKV FHEFRQGKVR TLVCSDLLTR DATA SEQUENCE GIDIQAVNVV INFDFPKTAE TYLHRIGRSG RFGHLGLAIN LINWNDRFNL DATA SEQUENCE YKIEQELGTE IAAIPATIDK SLYVAEN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.360 175.510 -0.251 0.000 1.280 46 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 46 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 47 T N -0.100 114.334 114.554 -0.200 0.000 2.864 47 T HA 0.461 4.812 4.350 0.002 0.000 0.299 47 T C -0.128 174.506 174.700 -0.109 0.000 1.166 47 T CA -0.522 61.535 62.100 -0.071 0.000 1.007 47 T CB 0.971 69.890 68.868 0.084 0.000 1.219 47 T HN -0.089 nan 8.240 nan 0.000 0.506 48 F N 0.607 120.633 119.950 0.128 0.000 2.333 48 F HA 0.000 4.528 4.527 0.001 0.000 0.300 48 F C 2.399 178.277 175.800 0.130 0.000 1.083 48 F CA 1.061 59.160 58.000 0.165 0.000 1.395 48 F CB -0.027 39.004 39.000 0.052 0.000 1.056 48 F HN 0.692 nan 8.300 nan 0.000 0.529 49 E N 0.569 120.999 120.200 0.382 0.000 2.171 49 E HA -0.252 4.099 4.350 0.002 0.000 0.197 49 E C 1.530 178.203 176.600 0.121 0.000 0.997 49 E CA 1.670 58.241 56.400 0.286 0.000 0.810 49 E CB -0.090 29.790 29.700 0.300 0.000 0.738 49 E HN 0.300 nan 8.360 nan 0.000 0.467 50 D N -0.215 120.150 120.400 -0.058 0.000 2.221 50 D HA -0.176 4.465 4.640 0.002 0.000 0.204 50 D C 1.080 177.319 176.300 -0.102 0.000 0.982 50 D CA 0.845 54.741 54.000 -0.173 0.000 0.857 50 D CB -0.265 40.286 40.800 -0.414 0.000 0.934 50 D HN 0.306 nan 8.370 nan 0.000 0.475 51 F N -0.714 119.326 119.950 0.150 0.000 2.802 51 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 51 F C 0.309 176.243 175.800 0.223 0.000 1.168 51 F CA -0.305 57.788 58.000 0.155 0.000 1.433 51 F CB -0.894 38.194 39.000 0.147 0.000 1.115 51 F HN -0.125 nan 8.300 nan 0.000 0.582 52 Y N 0.545 120.954 120.300 0.182 0.000 3.057 52 Y HA -0.236 4.318 4.550 0.006 0.000 0.192 52 Y C -0.398 175.574 175.900 0.120 0.000 1.448 52 Y CA -0.919 57.254 58.100 0.122 0.000 1.065 52 Y CB -1.477 37.039 38.460 0.094 0.000 1.369 52 Y HN -0.001 nan 8.280 nan 0.000 0.460 53 L N 1.530 122.794 121.223 0.069 0.000 2.358 53 L HA 0.384 4.725 4.340 0.002 0.000 0.268 53 L C 0.810 177.633 176.870 -0.078 0.000 1.032 53 L CA -1.314 53.540 54.840 0.024 0.000 0.805 53 L CB 0.824 42.920 42.059 0.063 0.000 1.253 53 L HN 0.055 nan 8.230 nan 0.000 0.452 54 K N 0.971 121.332 120.400 -0.065 0.000 2.550 54 K HA -0.117 4.204 4.320 0.002 0.000 0.280 54 K C 1.067 177.626 176.600 -0.068 0.000 0.987 54 K CA 0.340 56.582 56.287 -0.076 0.000 1.048 54 K CB 0.562 33.029 32.500 -0.055 0.000 0.879 54 K HN 0.502 nan 8.250 nan 0.000 0.491 55 R N 3.032 123.490 120.500 -0.070 0.000 2.103 55 R HA -0.205 4.136 4.340 0.002 0.000 0.242 55 R C 1.721 178.000 176.300 -0.036 0.000 1.142 55 R CA 2.119 58.191 56.100 -0.047 0.000 0.960 55 R CB 0.054 30.323 30.300 -0.051 0.000 0.858 55 R HN 0.747 nan 8.270 nan 0.000 0.439 56 E N 0.628 120.805 120.200 -0.038 0.000 2.106 56 E HA -0.206 4.145 4.350 0.002 0.000 0.192 56 E C 2.043 178.642 176.600 -0.002 0.000 0.984 56 E CA 0.796 57.188 56.400 -0.014 0.000 0.806 56 E CB -0.508 29.194 29.700 0.003 0.000 0.750 56 E HN 0.334 nan 8.360 nan 0.000 0.458 57 L N 1.223 122.417 121.223 -0.048 0.000 2.056 57 L HA -0.028 4.313 4.340 0.002 0.000 0.207 57 L C 2.416 179.194 176.870 -0.153 0.000 1.078 57 L CA 1.340 56.120 54.840 -0.100 0.000 0.749 57 L CB -0.673 41.322 42.059 -0.107 0.000 0.901 57 L HN 0.075 nan 8.230 nan 0.000 0.433 58 L N -1.360 119.788 121.223 -0.125 0.000 2.083 58 L HA -0.246 4.095 4.340 0.002 0.000 0.209 58 L C 2.578 179.371 176.870 -0.128 0.000 1.083 58 L CA 1.473 56.195 54.840 -0.197 0.000 0.752 58 L CB -0.482 41.565 42.059 -0.020 0.000 0.899 58 L HN 0.321 nan 8.230 nan 0.000 0.433 59 M N -0.689 118.918 119.600 0.011 0.000 2.080 59 M HA -0.166 4.315 4.480 0.002 0.000 0.260 59 M C 2.354 178.722 176.300 0.113 0.000 1.068 59 M CA 2.101 57.456 55.300 0.091 0.000 1.109 59 M CB -1.014 31.585 32.600 -0.002 0.000 1.342 59 M HN 0.380 nan 8.290 nan 0.000 0.405 60 G N 0.239 109.078 108.800 0.065 0.000 2.408 60 G HA2 -0.131 3.830 3.960 0.002 0.000 0.217 60 G HA3 -0.131 3.830 3.960 0.002 0.000 0.217 60 G C 1.492 176.250 174.900 -0.237 0.000 1.150 60 G CA 0.488 45.547 45.100 -0.069 0.000 0.776 60 G HN 0.365 nan 8.290 nan 0.000 0.542 61 I N -0.167 120.174 120.570 -0.382 0.000 2.142 61 I HA -0.140 4.031 4.170 0.002 0.000 0.240 61 I C 2.398 178.312 176.117 -0.337 0.000 1.078 61 I CA 1.027 61.962 61.300 -0.608 0.000 1.343 61 I CB -0.211 37.267 38.000 -0.870 0.000 1.046 61 I HN 0.063 nan 8.210 nan 0.000 0.405 62 F N 0.940 120.859 119.950 -0.051 0.000 2.206 62 F HA -0.113 4.415 4.527 0.001 0.000 0.298 62 F C 2.468 178.285 175.800 0.029 0.000 1.090 62 F CA 1.013 59.027 58.000 0.024 0.000 1.323 62 F CB -0.797 38.222 39.000 0.032 0.000 1.028 62 F HN 0.065 nan 8.300 nan 0.000 0.492 63 E N -0.169 120.135 120.200 0.174 0.000 2.268 63 E HA -0.085 4.266 4.350 0.002 0.000 0.195 63 E C 2.056 178.699 176.600 0.071 0.000 0.995 63 E CA 0.788 57.256 56.400 0.114 0.000 0.836 63 E CB -0.209 29.558 29.700 0.111 0.000 0.763 63 E HN 0.307 nan 8.360 nan 0.000 0.491 64 A N 0.080 122.918 122.820 0.031 0.000 2.238 64 A HA 0.267 4.588 4.320 0.002 0.000 0.208 64 A C 1.685 179.409 177.584 0.232 0.000 1.177 64 A CA 0.719 52.785 52.037 0.048 0.000 0.804 64 A CB -0.298 18.608 19.000 -0.157 0.000 0.823 64 A HN 0.312 nan 8.150 nan 0.000 0.482 65 G N -1.712 107.227 108.800 0.232 0.000 2.159 65 G HA2 -0.272 3.689 3.960 0.002 0.000 0.256 65 G HA3 -0.272 3.689 3.960 0.002 0.000 0.256 65 G C 0.045 175.118 174.900 0.289 0.000 0.977 65 G CA 0.107 45.342 45.100 0.226 0.000 0.652 65 G HN 0.401 nan 8.290 nan 0.000 0.531 66 F N 0.272 120.244 119.950 0.038 0.000 2.412 66 F HA 0.531 5.059 4.527 0.001 0.000 0.348 66 F C 1.386 177.340 175.800 0.256 0.000 1.102 66 F CA 0.518 58.557 58.000 0.064 0.000 1.196 66 F CB 1.191 40.069 39.000 -0.203 0.000 1.144 66 F HN 0.206 nan 8.300 nan 0.000 0.541 67 E N 1.743 122.237 120.200 0.489 0.000 3.701 67 E HA 0.157 4.508 4.350 0.002 0.000 0.206 67 E C -0.440 176.392 176.600 0.387 0.000 1.229 67 E CA -0.063 56.638 56.400 0.502 0.000 1.573 67 E CB 0.648 30.494 29.700 0.244 0.000 1.449 67 E HN 0.470 nan 8.360 nan 0.000 0.618 68 K N 2.966 123.434 120.400 0.113 0.000 2.206 68 K HA 0.397 4.718 4.320 0.002 0.000 0.264 68 K C -2.617 173.869 176.600 -0.191 0.000 0.967 68 K CA -2.136 54.004 56.287 -0.244 0.000 0.844 68 K CB 1.918 34.173 32.500 -0.408 0.000 1.099 68 K HN 0.110 nan 8.250 nan 0.000 0.441 69 P HA -0.026 nan 4.420 nan 0.000 0.275 69 P C -0.295 177.088 177.300 0.138 0.000 1.228 69 P CA -0.331 62.641 63.100 -0.213 0.000 0.786 69 P CB 0.936 32.444 31.700 -0.320 0.000 0.927 70 S N 2.725 118.488 115.700 0.104 0.000 2.589 70 S HA 0.131 4.602 4.470 0.002 0.000 0.265 70 S C -1.596 172.990 174.600 -0.024 0.000 1.342 70 S CA -0.720 57.488 58.200 0.014 0.000 1.005 70 S CB -0.649 62.539 63.200 -0.021 0.000 0.909 70 S HN 0.280 nan 8.310 nan 0.000 0.555 71 P HA -0.136 nan 4.420 nan 0.000 0.216 71 P C 1.507 178.789 177.300 -0.029 0.000 1.154 71 P CA 0.773 63.739 63.100 -0.224 0.000 0.865 71 P CB -0.065 31.351 31.700 -0.473 0.000 0.789 72 I N -0.845 119.720 120.570 -0.008 0.000 2.315 72 I HA -0.229 3.942 4.170 0.002 0.000 0.248 72 I C 2.148 178.328 176.117 0.105 0.000 1.117 72 I CA 1.699 63.047 61.300 0.082 0.000 1.404 72 I CB -0.643 37.426 38.000 0.115 0.000 1.071 72 I HN -0.100 nan 8.210 nan 0.000 0.419 73 Q N -0.116 119.733 119.800 0.081 0.000 2.079 73 Q HA -0.261 4.080 4.340 0.002 0.000 0.200 73 Q C 2.178 178.208 176.000 0.050 0.000 0.974 73 Q CA 1.881 57.733 55.803 0.081 0.000 0.840 73 Q CB -0.275 28.555 28.738 0.153 0.000 0.898 73 Q HN 0.626 nan 8.270 nan 0.000 0.430 74 E N 0.792 121.069 120.200 0.128 0.000 2.150 74 E HA -0.239 4.112 4.350 0.002 0.000 0.193 74 E C 1.798 178.500 176.600 0.170 0.000 0.985 74 E CA 1.050 57.599 56.400 0.249 0.000 0.814 74 E CB 0.159 30.023 29.700 0.274 0.000 0.752 74 E HN 0.343 nan 8.360 nan 0.000 0.466 75 E N -0.537 119.732 120.200 0.114 0.000 2.086 75 E HA -0.044 4.307 4.350 0.002 0.000 0.190 75 E C 1.844 178.453 176.600 0.015 0.000 0.975 75 E CA 0.753 57.209 56.400 0.094 0.000 0.813 75 E CB -0.041 29.745 29.700 0.143 0.000 0.768 75 E HN 0.284 nan 8.360 nan 0.000 0.457 76 A N 0.774 123.624 122.820 0.050 0.000 1.970 76 A HA -0.011 4.310 4.320 0.002 0.000 0.216 76 A C 2.066 179.638 177.584 -0.019 0.000 1.170 76 A CA 0.550 52.620 52.037 0.055 0.000 0.645 76 A CB -0.403 18.735 19.000 0.230 0.000 0.816 76 A HN 0.280 nan 8.150 nan 0.000 0.447 77 I N 0.217 120.728 120.570 -0.098 0.000 2.113 77 I HA -0.161 4.010 4.170 0.002 0.000 0.238 77 I C -0.550 175.461 176.117 -0.176 0.000 1.070 77 I CA 1.463 62.635 61.300 -0.213 0.000 1.332 77 I CB -1.053 36.621 38.000 -0.543 0.000 1.044 77 I HN 0.197 nan 8.210 nan 0.000 0.402 78 P HA -0.133 nan 4.420 nan 0.000 0.215 78 P C 1.969 179.220 177.300 -0.082 0.000 1.153 78 P CA 1.273 64.348 63.100 -0.043 0.000 0.853 78 P CB -0.048 31.675 31.700 0.038 0.000 0.788 79 V N 0.263 120.076 119.914 -0.170 0.000 2.332 79 V HA -0.271 3.850 4.120 0.002 0.000 0.248 79 V C 2.518 178.550 176.094 -0.105 0.000 1.055 79 V CA 2.320 64.474 62.300 -0.244 0.000 1.038 79 V CB -1.765 29.740 31.823 -0.531 0.000 0.651 79 V HN 0.114 nan 8.190 nan 0.000 0.450 80 A N -0.093 122.697 122.820 -0.051 0.000 1.930 80 A HA -0.129 4.192 4.320 0.002 0.000 0.217 80 A C 2.127 179.720 177.584 0.015 0.000 1.175 80 A CA 1.510 53.555 52.037 0.014 0.000 0.627 80 A CB -0.438 18.596 19.000 0.058 0.000 0.815 80 A HN 0.412 nan 8.150 nan 0.000 0.443 81 I N 0.324 120.893 120.570 -0.001 0.000 2.361 81 I HA -0.162 4.009 4.170 0.002 0.000 0.251 81 I C 2.320 178.450 176.117 0.022 0.000 1.133 81 I CA 1.798 63.108 61.300 0.018 0.000 1.413 81 I CB -1.890 36.126 38.000 0.026 0.000 1.073 81 I HN 0.234 nan 8.210 nan 0.000 0.424 82 T N 0.417 114.974 114.554 0.005 0.000 2.833 82 T HA -0.030 4.321 4.350 0.002 0.000 0.269 82 T C 1.598 176.311 174.700 0.022 0.000 1.054 82 T CA 1.546 63.651 62.100 0.008 0.000 1.135 82 T CB -0.277 68.584 68.868 -0.012 0.000 0.869 82 T HN 0.639 nan 8.240 nan 0.000 0.466 83 G N 0.860 109.677 108.800 0.029 0.000 2.179 83 G HA2 -0.187 3.774 3.960 0.002 0.000 0.220 83 G HA3 -0.187 3.774 3.960 0.002 0.000 0.220 83 G C 0.146 175.079 174.900 0.056 0.000 0.990 83 G CA -0.615 44.513 45.100 0.046 0.000 0.646 83 G HN 0.320 nan 8.290 nan 0.000 0.517 84 R N 1.073 121.600 120.500 0.045 0.000 2.643 84 R HA 0.316 4.657 4.340 0.002 0.000 0.270 84 R C -0.085 176.264 176.300 0.082 0.000 1.061 84 R CA -0.296 55.842 56.100 0.064 0.000 1.107 84 R CB 0.192 30.526 30.300 0.055 0.000 0.999 84 R HN 0.251 nan 8.270 nan 0.000 0.460 85 D N 1.478 121.936 120.400 0.097 0.000 2.382 85 D HA 0.241 4.882 4.640 0.002 0.000 0.240 85 D C 0.226 176.581 176.300 0.090 0.000 1.146 85 D CA 0.312 54.368 54.000 0.094 0.000 0.897 85 D CB 0.713 41.559 40.800 0.076 0.000 1.197 85 D HN 0.269 nan 8.370 nan 0.000 0.432 86 I N 1.470 122.073 120.570 0.055 0.000 2.582 86 I HA 0.276 4.447 4.170 0.002 0.000 0.292 86 I C -1.112 174.962 176.117 -0.072 0.000 1.066 86 I CA -1.049 60.256 61.300 0.008 0.000 1.053 86 I CB 2.052 40.018 38.000 -0.056 0.000 1.241 86 I HN 0.020 nan 8.210 nan 0.000 0.421 87 L N 6.315 127.504 121.223 -0.057 0.000 2.372 87 L HA 0.836 5.177 4.340 0.002 0.000 0.274 87 L C -0.781 176.038 176.870 -0.084 0.000 0.988 87 L CA -0.228 54.583 54.840 -0.048 0.000 0.833 87 L CB 1.382 43.454 42.059 0.021 0.000 1.236 87 L HN 0.678 nan 8.230 nan 0.000 0.410 88 A N 5.290 128.043 122.820 -0.112 0.000 2.353 88 A HA 0.610 4.931 4.320 0.002 0.000 0.299 88 A C -0.660 177.067 177.584 0.239 0.000 1.089 88 A CA -0.747 51.265 52.037 -0.041 0.000 0.736 88 A CB 0.972 19.831 19.000 -0.235 0.000 1.195 88 A HN 0.700 nan 8.150 nan 0.000 0.447 89 R N 2.151 122.816 120.500 0.275 0.000 2.296 89 R HA 0.506 4.847 4.340 0.002 0.000 0.323 89 R C -0.339 176.107 176.300 0.242 0.000 1.067 89 R CA 0.424 56.764 56.100 0.401 0.000 0.946 89 R CB 0.332 30.830 30.300 0.329 0.000 0.991 89 R HN 0.870 nan 8.270 nan 0.000 0.448 90 A N 5.003 127.966 122.820 0.239 0.000 2.414 90 A HA 0.449 4.770 4.320 0.002 0.000 0.306 90 A C -1.128 176.527 177.584 0.118 0.000 1.054 90 A CA -0.999 51.155 52.037 0.195 0.000 0.724 90 A CB 1.291 20.474 19.000 0.305 0.000 1.267 90 A HN 0.825 nan 8.150 nan 0.000 0.418 91 K N 1.616 122.058 120.400 0.070 0.000 2.211 91 K HA 0.533 4.854 4.320 0.002 0.000 0.237 91 K C -0.543 176.074 176.600 0.028 0.000 1.002 91 K CA -1.006 55.305 56.287 0.040 0.000 0.885 91 K CB 0.806 33.317 32.500 0.018 0.000 1.136 91 K HN 0.529 nan 8.250 nan 0.000 0.448 92 N N -0.085 118.626 118.700 0.019 0.000 2.444 92 N HA 0.117 4.858 4.740 0.002 0.000 0.255 92 N C 0.693 176.204 175.510 0.002 0.000 1.255 92 N CA 1.104 54.159 53.050 0.008 0.000 0.933 92 N CB 0.611 39.102 38.487 0.006 0.000 1.143 92 N HN 0.971 nan 8.380 nan 0.000 0.453 93 G N -0.391 108.404 108.800 -0.008 0.000 2.179 93 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 93 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 93 G C 0.542 175.428 174.900 -0.024 0.000 1.010 93 G CA 1.024 46.116 45.100 -0.013 0.000 0.736 93 G HN 0.779 nan 8.290 nan 0.000 0.513 94 T N -3.319 111.219 114.554 -0.027 0.000 3.145 94 T HA 0.509 4.860 4.350 0.002 0.000 0.281 94 T C 1.735 176.411 174.700 -0.041 0.000 1.003 94 T CA 1.036 63.113 62.100 -0.038 0.000 0.901 94 T CB 0.654 69.505 68.868 -0.028 0.000 1.112 94 T HN 2.097 nan 8.240 nan 0.000 0.535 95 G N 3.303 112.073 108.800 -0.050 0.000 2.272 95 G HA2 -0.343 3.618 3.960 0.002 0.000 0.280 95 G HA3 -0.343 3.618 3.960 0.002 0.000 0.280 95 G C 0.687 175.536 174.900 -0.084 0.000 1.067 95 G CA 0.616 45.683 45.100 -0.056 0.000 0.902 95 G HN 0.853 nan 8.290 nan 0.000 0.500 96 K N -1.462 118.872 120.400 -0.110 0.000 2.155 96 K HA -0.025 4.296 4.320 0.002 0.000 0.203 96 K C 2.126 178.426 176.600 -0.499 0.000 1.052 96 K CA 1.635 57.806 56.287 -0.193 0.000 0.948 96 K CB -0.348 32.101 32.500 -0.086 0.000 0.728 96 K HN 0.228 nan 8.250 nan 0.000 0.448 97 T N 1.575 115.831 114.554 -0.496 0.000 2.652 97 T HA -0.127 4.224 4.350 0.002 0.000 0.267 97 T C 2.144 176.210 174.700 -1.056 0.000 1.039 97 T CA 1.735 63.272 62.100 -0.939 0.000 1.153 97 T CB -0.387 68.208 68.868 -0.455 0.000 0.863 97 T HN 0.490 nan 8.240 nan 0.000 0.428 98 A N 1.244 123.778 122.820 -0.477 0.000 2.015 98 A HA 0.250 4.571 4.320 0.002 0.000 0.219 98 A C 2.598 180.013 177.584 -0.281 0.000 1.163 98 A CA 1.584 53.431 52.037 -0.316 0.000 0.646 98 A CB -0.944 18.057 19.000 0.001 0.000 0.806 98 A HN 0.504 nan 8.150 nan 0.000 0.448 99 A N -0.160 122.496 122.820 -0.273 0.000 1.978 99 A HA -0.023 4.298 4.320 0.002 0.000 0.220 99 A C 1.863 179.409 177.584 -0.062 0.000 1.170 99 A CA 1.766 53.733 52.037 -0.117 0.000 0.636 99 A CB -0.735 18.249 19.000 -0.026 0.000 0.810 99 A HN 1.061 nan 8.150 nan 0.000 0.448 100 F N -2.564 117.277 119.950 -0.181 0.000 2.622 100 F HA 0.260 4.787 4.527 0.001 0.000 0.288 100 F C 1.690 177.437 175.800 -0.088 0.000 1.120 100 F CA 0.344 58.286 58.000 -0.098 0.000 1.423 100 F CB -0.651 38.261 39.000 -0.147 0.000 1.127 100 F HN -0.085 nan 8.300 nan 0.000 0.588 101 V N 1.464 121.206 119.914 -0.287 0.000 2.427 101 V HA -0.230 3.891 4.120 0.002 0.000 0.248 101 V C 2.611 178.632 176.094 -0.123 0.000 1.051 101 V CA 1.345 63.554 62.300 -0.152 0.000 1.048 101 V CB -0.537 31.107 31.823 -0.298 0.000 0.666 101 V HN 0.311 nan 8.190 nan 0.000 0.456 102 I N 0.249 120.722 120.570 -0.162 0.000 2.142 102 I HA -0.108 4.063 4.170 0.002 0.000 0.240 102 I C 0.131 176.200 176.117 -0.080 0.000 1.078 102 I CA 1.801 63.013 61.300 -0.148 0.000 1.343 102 I CB -2.625 35.282 38.000 -0.155 0.000 1.046 102 I HN 0.338 nan 8.210 nan 0.000 0.405 103 P HA -0.089 nan 4.420 nan 0.000 0.218 103 P C 1.771 179.082 177.300 0.018 0.000 1.148 103 P CA 1.528 64.627 63.100 -0.002 0.000 0.822 103 P CB -0.175 31.547 31.700 0.036 0.000 0.784 104 T N -0.197 114.379 114.554 0.036 0.000 2.708 104 T HA -0.091 4.260 4.350 0.002 0.000 0.266 104 T C 1.735 176.436 174.700 0.000 0.000 1.037 104 T CA 1.112 63.236 62.100 0.040 0.000 1.146 104 T CB -0.893 68.017 68.868 0.070 0.000 0.865 104 T HN 0.074 nan 8.240 nan 0.000 0.435 105 L N 0.559 121.762 121.223 -0.033 0.000 2.141 105 L HA -0.048 4.293 4.340 0.002 0.000 0.209 105 L C 2.748 179.587 176.870 -0.053 0.000 1.094 105 L CA 1.076 55.881 54.840 -0.058 0.000 0.763 105 L CB -0.389 41.612 42.059 -0.096 0.000 0.908 105 L HN 0.218 nan 8.230 nan 0.000 0.437 106 E N 0.745 120.921 120.200 -0.040 0.000 2.072 106 E HA -0.193 4.158 4.350 0.002 0.000 0.191 106 E C 2.088 178.681 176.600 -0.012 0.000 0.985 106 E CA 1.485 57.870 56.400 -0.025 0.000 0.801 106 E CB 0.127 29.821 29.700 -0.010 0.000 0.750 106 E HN 0.265 nan 8.360 nan 0.000 0.452 107 K N -0.462 119.938 120.400 -0.001 0.000 2.076 107 K HA 0.077 4.398 4.320 0.002 0.000 0.204 107 K C 0.243 176.840 176.600 -0.004 0.000 1.051 107 K CA 0.504 56.798 56.287 0.010 0.000 0.949 107 K CB 0.079 32.597 32.500 0.030 0.000 0.726 107 K HN -0.035 nan 8.250 nan 0.000 0.443 108 V N 3.037 122.940 119.914 -0.018 0.000 2.617 108 V HA -0.086 4.035 4.120 0.002 0.000 0.304 108 V C 0.059 176.096 176.094 -0.095 0.000 1.040 108 V CA 0.589 62.860 62.300 -0.048 0.000 1.149 108 V CB 0.465 32.252 31.823 -0.060 0.000 0.914 108 V HN 0.186 nan 8.190 nan 0.000 0.487 109 K N 7.272 127.610 120.400 -0.104 0.000 2.281 109 K HA 0.338 4.659 4.320 0.002 0.000 0.272 109 K C -1.817 174.647 176.600 -0.227 0.000 1.048 109 K CA -1.541 54.679 56.287 -0.111 0.000 0.898 109 K CB 1.375 33.848 32.500 -0.045 0.000 1.128 109 K HN 0.328 nan 8.250 nan 0.000 0.460 110 P HA -0.206 nan 4.420 nan 0.000 0.219 110 P C 0.356 177.585 177.300 -0.119 0.000 1.146 110 P CA 1.106 63.996 63.100 -0.349 0.000 0.808 110 P CB 0.339 31.941 31.700 -0.164 0.000 0.779 111 K N -1.042 119.332 120.400 -0.044 0.000 2.288 111 K HA 0.015 4.336 4.320 0.002 0.000 0.201 111 K C 0.845 177.483 176.600 0.064 0.000 1.048 111 K CA 0.193 56.494 56.287 0.023 0.000 0.956 111 K CB -0.775 31.731 32.500 0.010 0.000 0.746 111 K HN 0.208 nan 8.250 nan 0.000 0.461 112 L N 2.582 123.847 121.223 0.070 0.000 2.281 112 L HA 0.225 4.566 4.340 0.002 0.000 0.285 112 L C -0.087 176.901 176.870 0.197 0.000 1.074 112 L CA -0.182 54.718 54.840 0.100 0.000 0.817 112 L CB 0.666 42.768 42.059 0.071 0.000 1.168 112 L HN -0.089 nan 8.230 nan 0.000 0.434 113 N N 4.927 123.702 118.700 0.126 0.000 3.303 113 N HA 0.167 4.908 4.740 0.002 0.000 0.304 113 N C -1.127 174.400 175.510 0.029 0.000 1.302 113 N CA 0.093 53.185 53.050 0.072 0.000 1.213 113 N CB -0.264 38.240 38.487 0.028 0.000 1.481 113 N HN 0.472 nan 8.380 nan 0.000 0.546 114 K N 0.686 121.127 120.400 0.068 0.000 2.532 114 K HA 0.362 4.683 4.320 0.002 0.000 0.265 114 K C -0.334 176.309 176.600 0.072 0.000 0.948 114 K CA -0.656 55.660 56.287 0.048 0.000 0.842 114 K CB 1.729 34.265 32.500 0.060 0.000 1.392 114 K HN 0.104 nan 8.250 nan 0.000 0.436 115 I N 2.833 123.426 120.570 0.038 0.000 2.581 115 I HA -0.041 4.130 4.170 0.002 0.000 0.285 115 I C 1.334 177.497 176.117 0.077 0.000 1.129 115 I CA 0.614 61.945 61.300 0.050 0.000 1.397 115 I CB 0.282 38.295 38.000 0.023 0.000 1.399 115 I HN 0.423 nan 8.210 nan 0.000 0.537 116 Q N 4.865 124.725 119.800 0.100 0.000 2.350 116 Q HA 0.366 4.707 4.340 0.002 0.000 0.225 116 Q C 0.170 176.221 176.000 0.085 0.000 0.878 116 Q CA -0.020 55.838 55.803 0.091 0.000 0.935 116 Q CB 0.930 29.721 28.738 0.089 0.000 1.099 116 Q HN 0.808 nan 8.270 nan 0.000 0.527 117 A N 0.971 123.838 122.820 0.078 0.000 2.422 117 A HA 0.620 4.941 4.320 0.002 0.000 0.302 117 A C -1.848 175.766 177.584 0.050 0.000 1.041 117 A CA -0.580 51.498 52.037 0.069 0.000 0.708 117 A CB 1.380 20.415 19.000 0.058 0.000 1.257 117 A HN 0.131 nan 8.150 nan 0.000 0.414 118 L N 3.032 124.285 121.223 0.049 0.000 2.319 118 L HA 0.703 5.044 4.340 0.002 0.000 0.281 118 L C -1.248 175.550 176.870 -0.120 0.000 1.005 118 L CA -0.281 54.571 54.840 0.019 0.000 0.828 118 L CB 0.918 43.057 42.059 0.133 0.000 1.227 118 L HN 0.566 nan 8.230 nan 0.000 0.415 119 I N 6.360 126.846 120.570 -0.141 0.000 2.359 119 I HA 0.326 4.497 4.170 0.002 0.000 0.284 119 I C -0.379 175.596 176.117 -0.236 0.000 1.018 119 I CA -0.477 60.671 61.300 -0.254 0.000 1.173 119 I CB 1.226 39.127 38.000 -0.165 0.000 1.326 119 I HN 0.469 nan 8.210 nan 0.000 0.462 120 M N 7.131 126.530 119.600 -0.335 0.000 2.216 120 M HA 0.474 4.955 4.480 0.002 0.000 0.356 120 M C -0.197 175.963 176.300 -0.232 0.000 1.205 120 M CA -0.571 54.584 55.300 -0.241 0.000 1.122 120 M CB 1.228 33.684 32.600 -0.240 0.000 1.571 120 M HN 0.394 nan 8.290 nan 0.000 0.464 121 V N 1.881 121.690 119.914 -0.176 0.000 3.049 121 V HA 0.598 4.719 4.120 0.002 0.000 0.309 121 V C -2.458 173.526 176.094 -0.184 0.000 1.148 121 V CA -1.331 60.872 62.300 -0.161 0.000 0.990 121 V CB 2.120 33.877 31.823 -0.110 0.000 1.039 121 V HN 0.613 nan 8.190 nan 0.000 0.430 122 P HA 0.068 nan 4.420 nan 0.000 0.224 122 P C 0.563 177.745 177.300 -0.197 0.000 1.157 122 P CA 1.344 64.278 63.100 -0.276 0.000 0.799 122 P CB 0.172 31.710 31.700 -0.270 0.000 0.809 123 T N -4.452 110.027 114.554 -0.126 0.000 2.916 123 T HA 0.437 4.788 4.350 0.002 0.000 0.292 123 T C 0.948 175.611 174.700 -0.061 0.000 1.064 123 T CA -0.935 61.116 62.100 -0.082 0.000 1.011 123 T CB 2.564 71.394 68.868 -0.063 0.000 1.152 123 T HN -0.178 nan 8.240 nan 0.000 0.510 124 R N 0.193 120.667 120.500 -0.044 0.000 2.115 124 R HA -0.072 4.269 4.340 0.002 0.000 0.230 124 R C 1.597 177.878 176.300 -0.031 0.000 1.111 124 R CA 1.635 57.714 56.100 -0.034 0.000 0.976 124 R CB -0.261 30.024 30.300 -0.025 0.000 0.870 124 R HN 0.777 nan 8.270 nan 0.000 0.445 125 E N 0.563 120.746 120.200 -0.030 0.000 2.077 125 E HA -0.191 4.160 4.350 0.002 0.000 0.193 125 E C 1.713 178.298 176.600 -0.026 0.000 0.989 125 E CA 1.038 57.423 56.400 -0.025 0.000 0.800 125 E CB -0.225 29.461 29.700 -0.022 0.000 0.746 125 E HN 0.192 nan 8.360 nan 0.000 0.452 126 L N 0.254 121.459 121.223 -0.032 0.000 2.156 126 L HA 0.025 4.366 4.340 0.002 0.000 0.208 126 L C 2.016 178.873 176.870 -0.022 0.000 1.095 126 L CA 1.471 56.295 54.840 -0.027 0.000 0.770 126 L CB -0.631 41.406 42.059 -0.036 0.000 0.914 126 L HN 0.130 nan 8.230 nan 0.000 0.439 127 A N -0.644 122.157 122.820 -0.032 0.000 1.902 127 A HA -0.180 4.141 4.320 0.002 0.000 0.217 127 A C 2.229 179.800 177.584 -0.022 0.000 1.181 127 A CA 1.959 53.978 52.037 -0.029 0.000 0.623 127 A CB -0.766 18.212 19.000 -0.037 0.000 0.818 127 A HN 0.453 nan 8.150 nan 0.000 0.443 128 L N -1.194 120.015 121.223 -0.024 0.000 2.109 128 L HA -0.196 4.145 4.340 0.002 0.000 0.207 128 L C 2.849 179.704 176.870 -0.024 0.000 1.086 128 L CA 1.287 56.113 54.840 -0.023 0.000 0.760 128 L CB -0.561 41.484 42.059 -0.022 0.000 0.910 128 L HN 0.479 nan 8.230 nan 0.000 0.437 129 Q N -0.681 119.106 119.800 -0.022 0.000 2.124 129 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 129 Q C 2.163 178.145 176.000 -0.030 0.000 0.977 129 Q CA 1.965 57.753 55.803 -0.024 0.000 0.850 129 Q CB -0.139 28.586 28.738 -0.021 0.000 0.901 129 Q HN 0.454 nan 8.270 nan 0.000 0.429 130 T N 0.485 115.031 114.554 -0.014 0.000 2.737 130 T HA -0.148 4.203 4.350 0.002 0.000 0.265 130 T C 2.123 176.810 174.700 -0.022 0.000 1.038 130 T CA 1.499 63.599 62.100 -0.000 0.000 1.144 130 T CB -0.305 68.604 68.868 0.069 0.000 0.866 130 T HN 0.455 nan 8.240 nan 0.000 0.434 131 S N 1.694 117.381 115.700 -0.021 0.000 2.399 131 S HA -0.178 4.292 4.470 0.002 0.000 0.231 131 S C 2.101 176.671 174.600 -0.050 0.000 1.022 131 S CA 0.925 59.106 58.200 -0.032 0.000 0.983 131 S CB -0.527 62.657 63.200 -0.028 0.000 0.803 131 S HN 0.330 nan 8.310 nan 0.000 0.480 132 Q N 1.247 121.017 119.800 -0.050 0.000 2.084 132 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 132 Q C 2.260 178.208 176.000 -0.086 0.000 0.978 132 Q CA 1.919 57.687 55.803 -0.059 0.000 0.844 132 Q CB -0.533 28.179 28.738 -0.043 0.000 0.898 132 Q HN 0.565 nan 8.270 nan 0.000 0.426 133 V N 0.245 120.100 119.914 -0.098 0.000 2.358 133 V HA -0.212 3.909 4.120 0.002 0.000 0.246 133 V C 2.612 178.596 176.094 -0.182 0.000 1.047 133 V CA 1.371 63.580 62.300 -0.153 0.000 1.035 133 V CB -0.556 31.163 31.823 -0.172 0.000 0.658 133 V HN 0.133 nan 8.190 nan 0.000 0.452 134 V N 0.072 119.907 119.914 -0.132 0.000 2.287 134 V HA -0.274 3.847 4.120 0.002 0.000 0.248 134 V C 2.551 178.570 176.094 -0.125 0.000 1.053 134 V CA 2.189 64.419 62.300 -0.116 0.000 1.027 134 V CB -0.753 31.034 31.823 -0.059 0.000 0.646 134 V HN 0.475 nan 8.190 nan 0.000 0.447 135 R N -0.815 119.619 120.500 -0.109 0.000 2.153 135 R HA -0.048 4.293 4.340 0.002 0.000 0.218 135 R C 2.309 178.521 176.300 -0.147 0.000 1.072 135 R CA 1.463 57.498 56.100 -0.109 0.000 0.990 135 R CB -0.376 29.874 30.300 -0.083 0.000 0.889 135 R HN 0.518 nan 8.270 nan 0.000 0.452 136 T N 1.292 115.747 114.554 -0.166 0.000 2.706 136 T HA -0.040 4.311 4.350 0.002 0.000 0.255 136 T C 1.627 176.168 174.700 -0.265 0.000 1.048 136 T CA 0.671 62.654 62.100 -0.196 0.000 1.153 136 T CB -0.107 68.654 68.868 -0.178 0.000 0.865 136 T HN -0.028 nan 8.240 nan 0.000 0.414 137 L N 1.145 122.171 121.223 -0.329 0.000 2.127 137 L HA 0.100 4.441 4.340 0.002 0.000 0.211 137 L C 2.389 179.092 176.870 -0.279 0.000 1.089 137 L CA 1.458 56.062 54.840 -0.394 0.000 0.757 137 L CB -1.124 40.648 42.059 -0.478 0.000 0.899 137 L HN 0.413 nan 8.230 nan 0.000 0.434 138 G N -2.013 106.655 108.800 -0.219 0.000 3.523 138 G HA2 -0.029 3.932 3.960 0.002 0.000 0.270 138 G HA3 -0.029 3.932 3.960 0.002 0.000 0.270 138 G C 1.464 176.265 174.900 -0.165 0.000 1.134 138 G CA -0.057 44.945 45.100 -0.163 0.000 0.825 138 G HN 0.272 nan 8.290 nan 0.000 0.534 139 K N 0.347 120.598 120.400 -0.248 0.000 2.089 139 K HA -0.210 4.111 4.320 0.002 0.000 0.210 139 K C 1.309 177.690 176.600 -0.364 0.000 1.048 139 K CA 1.338 57.411 56.287 -0.356 0.000 0.926 139 K CB -0.051 32.119 32.500 -0.550 0.000 0.714 139 K HN 0.388 nan 8.250 nan 0.000 0.448 140 H N -1.588 117.441 119.070 -0.068 0.000 2.594 140 H HA 0.143 4.700 4.556 0.001 0.000 0.279 140 H C 1.285 176.580 175.328 -0.055 0.000 1.042 140 H CA 0.012 56.028 56.048 -0.053 0.000 1.177 140 H CB 0.139 29.870 29.762 -0.051 0.000 1.524 140 H HN 0.252 nan 8.280 nan 0.000 0.537 141 C N -0.034 119.273 119.300 0.010 0.000 2.594 141 C HA 0.212 4.673 4.460 0.002 0.000 0.265 141 C C 1.891 176.864 174.990 -0.027 0.000 1.351 141 C CA 0.778 59.784 59.018 -0.019 0.000 1.744 141 C CB -0.663 27.044 27.740 -0.055 0.000 1.890 141 C HN 0.828 nan 8.230 nan 0.000 0.551 142 G N 1.301 110.095 108.800 -0.010 0.000 2.176 142 G HA2 -0.254 3.707 3.960 0.002 0.000 0.252 142 G HA3 -0.254 3.707 3.960 0.002 0.000 0.252 142 G C -0.172 174.737 174.900 0.014 0.000 1.024 142 G CA 0.112 45.214 45.100 0.004 0.000 0.755 142 G HN 0.574 nan 8.290 nan 0.000 0.507 143 I N 0.997 121.574 120.570 0.012 0.000 2.493 143 I HA 0.542 4.712 4.170 0.002 0.000 0.298 143 I C 0.563 176.769 176.117 0.147 0.000 0.998 143 I CA -0.692 60.655 61.300 0.078 0.000 1.137 143 I CB 2.144 40.120 38.000 -0.041 0.000 1.310 143 I HN 0.273 nan 8.210 nan 0.000 0.445 144 S N 4.241 120.107 115.700 0.277 0.000 2.454 144 S HA 0.568 5.039 4.470 0.002 0.000 0.306 144 S C -0.728 173.902 174.600 0.049 0.000 1.100 144 S CA -0.754 57.499 58.200 0.087 0.000 1.087 144 S CB 1.652 64.851 63.200 -0.001 0.000 1.019 144 S HN 0.727 nan 8.310 nan 0.000 0.480 145 C N 5.624 124.930 119.300 0.010 0.000 2.456 145 C HA 0.840 5.301 4.460 0.002 0.000 0.325 145 C C -0.438 174.541 174.990 -0.018 0.000 1.217 145 C CA -0.740 58.278 59.018 -0.000 0.000 1.687 145 C CB 0.776 28.512 27.740 -0.008 0.000 2.270 145 C HN 1.088 nan 8.230 nan 0.000 0.499 146 M N 5.707 125.295 119.600 -0.020 0.000 2.457 146 M HA 0.683 5.164 4.480 0.002 0.000 0.300 146 M C -1.709 174.576 176.300 -0.026 0.000 1.141 146 M CA -0.405 54.879 55.300 -0.027 0.000 0.901 146 M CB 1.865 34.445 32.600 -0.034 0.000 1.687 146 M HN 0.518 nan 8.290 nan 0.000 0.449 147 V N 2.647 122.544 119.914 -0.027 0.000 2.472 147 V HA 0.632 4.753 4.120 0.002 0.000 0.290 147 V C -0.276 175.801 176.094 -0.029 0.000 1.037 147 V CA -0.383 61.901 62.300 -0.028 0.000 0.908 147 V CB 1.712 33.519 31.823 -0.026 0.000 0.985 147 V HN 0.903 nan 8.190 nan 0.000 0.454 148 T N 3.427 117.963 114.554 -0.031 0.000 3.050 148 T HA 0.629 4.980 4.350 0.002 0.000 0.310 148 T C -0.458 174.225 174.700 -0.030 0.000 0.978 148 T CA -0.025 62.057 62.100 -0.030 0.000 1.013 148 T CB 0.876 69.724 68.868 -0.033 0.000 1.000 148 T HN 1.071 nan 8.240 nan 0.000 0.447 149 T N 1.450 115.989 114.554 -0.025 0.000 2.804 149 T HA 0.838 5.189 4.350 0.002 0.000 0.290 149 T C 0.644 175.336 174.700 -0.013 0.000 1.099 149 T CA -0.463 61.623 62.100 -0.023 0.000 1.011 149 T CB 1.256 70.108 68.868 -0.027 0.000 1.291 149 T HN 0.700 nan 8.240 nan 0.000 0.523 150 G N -1.460 107.337 108.800 -0.006 0.000 2.634 150 G HA2 0.466 4.427 3.960 0.002 0.000 0.255 150 G HA3 0.466 4.427 3.960 0.002 0.000 0.255 150 G C 1.122 176.021 174.900 -0.001 0.000 1.205 150 G CA -0.098 45.004 45.100 0.003 0.000 0.884 150 G HN 2.140 nan 8.290 nan 0.000 0.549 151 G N -1.189 107.612 108.800 0.001 0.000 2.153 151 G HA2 0.007 3.968 3.960 0.002 0.000 0.252 151 G HA3 0.007 3.968 3.960 0.002 0.000 0.252 151 G C 0.431 175.328 174.900 -0.005 0.000 0.994 151 G CA 1.381 46.480 45.100 -0.001 0.000 0.698 151 G HN 1.901 nan 8.290 nan 0.000 0.521 152 T N -2.736 111.814 114.554 -0.007 0.000 2.865 152 T HA 0.621 4.972 4.350 0.002 0.000 0.294 152 T C -0.436 174.258 174.700 -0.009 0.000 1.119 152 T CA -0.923 61.172 62.100 -0.009 0.000 1.007 152 T CB 1.604 70.464 68.868 -0.013 0.000 1.225 152 T HN 0.050 nan 8.240 nan 0.000 0.515 153 N N 1.598 120.292 118.700 -0.010 0.000 2.431 153 N HA 0.138 4.879 4.740 0.002 0.000 0.265 153 N C 0.951 176.454 175.510 -0.013 0.000 1.184 153 N CA -0.491 52.553 53.050 -0.010 0.000 0.943 153 N CB 1.194 39.674 38.487 -0.010 0.000 1.080 153 N HN 0.583 nan 8.380 nan 0.000 0.477 154 L N 4.380 125.596 121.223 -0.012 0.000 2.042 154 L HA -0.133 4.208 4.340 0.002 0.000 0.210 154 L C 2.371 179.231 176.870 -0.017 0.000 1.076 154 L CA 1.704 56.535 54.840 -0.015 0.000 0.749 154 L CB -0.377 41.674 42.059 -0.014 0.000 0.893 154 L HN 0.594 nan 8.230 nan 0.000 0.432 155 R N -0.468 120.023 120.500 -0.014 0.000 2.096 155 R HA -0.210 4.131 4.340 0.002 0.000 0.240 155 R C 1.852 178.143 176.300 -0.016 0.000 1.139 155 R CA 2.203 58.294 56.100 -0.014 0.000 0.952 155 R CB -0.546 29.747 30.300 -0.012 0.000 0.854 155 R HN 0.503 nan 8.270 nan 0.000 0.436 156 D N 0.132 120.522 120.400 -0.016 0.000 2.219 156 D HA -0.119 4.522 4.640 0.002 0.000 0.205 156 D C 1.160 177.448 176.300 -0.021 0.000 0.970 156 D CA 1.064 55.053 54.000 -0.018 0.000 0.851 156 D CB -0.132 40.658 40.800 -0.016 0.000 0.943 156 D HN 0.343 nan 8.370 nan 0.000 0.488 157 D N 0.585 120.972 120.400 -0.022 0.000 2.183 157 D HA -0.017 4.623 4.640 0.002 0.000 0.203 157 D C 2.277 178.559 176.300 -0.030 0.000 0.969 157 D CA 0.239 54.223 54.000 -0.027 0.000 0.842 157 D CB -0.071 40.712 40.800 -0.028 0.000 0.957 157 D HN 0.275 nan 8.370 nan 0.000 0.484 158 I N 0.667 121.220 120.570 -0.027 0.000 2.202 158 I HA -0.227 3.944 4.170 0.002 0.000 0.242 158 I C 2.088 178.189 176.117 -0.026 0.000 1.091 158 I CA 0.735 62.018 61.300 -0.028 0.000 1.368 158 I CB -0.282 37.703 38.000 -0.024 0.000 1.058 158 I HN 0.040 nan 8.210 nan 0.000 0.410 159 L N -0.103 121.106 121.223 -0.023 0.000 2.201 159 L HA -0.042 4.299 4.340 0.002 0.000 0.212 159 L C 2.399 179.254 176.870 -0.025 0.000 1.105 159 L CA 1.505 56.332 54.840 -0.022 0.000 0.775 159 L CB -1.248 40.800 42.059 -0.018 0.000 0.913 159 L HN 0.027 nan 8.230 nan 0.000 0.440 160 R N 0.877 121.361 120.500 -0.028 0.000 2.120 160 R HA -0.032 4.309 4.340 0.002 0.000 0.234 160 R C 1.928 178.205 176.300 -0.038 0.000 1.123 160 R CA 1.544 57.625 56.100 -0.032 0.000 0.975 160 R CB -0.995 29.286 30.300 -0.032 0.000 0.866 160 R HN 0.517 nan 8.270 nan 0.000 0.446 161 L N 0.838 122.038 121.223 -0.038 0.000 2.465 161 L HA -0.055 4.286 4.340 0.002 0.000 0.224 161 L C 1.273 178.119 176.870 -0.040 0.000 1.145 161 L CA 0.501 55.316 54.840 -0.043 0.000 0.834 161 L CB -0.402 41.632 42.059 -0.042 0.000 0.944 161 L HN 0.223 nan 8.230 nan 0.000 0.451 162 N N -0.329 118.350 118.700 -0.034 0.000 2.289 162 N HA -0.092 4.649 4.740 0.002 0.000 0.184 162 N C 0.657 176.146 175.510 -0.035 0.000 1.016 162 N CA 0.925 53.958 53.050 -0.030 0.000 0.872 162 N CB -0.026 38.446 38.487 -0.024 0.000 0.973 162 N HN 0.344 nan 8.380 nan 0.000 0.433 163 E N 0.165 120.340 120.200 -0.043 0.000 2.239 163 E HA 0.237 4.588 4.350 0.002 0.000 0.261 163 E C -0.146 176.406 176.600 -0.080 0.000 1.016 163 E CA -0.356 56.013 56.400 -0.053 0.000 0.882 163 E CB 0.549 30.221 29.700 -0.047 0.000 1.190 163 E HN -0.118 nan 8.360 nan 0.000 0.415 164 T N 0.855 115.346 114.554 -0.106 0.000 2.867 164 T HA 0.202 4.553 4.350 0.002 0.000 0.297 164 T C -0.092 174.464 174.700 -0.240 0.000 0.989 164 T CA 0.010 61.996 62.100 -0.190 0.000 1.159 164 T CB 0.072 68.804 68.868 -0.227 0.000 0.928 164 T HN 0.080 nan 8.240 nan 0.000 0.538 165 V N 5.017 124.777 119.914 -0.258 0.000 2.483 165 V HA 0.266 4.387 4.120 0.002 0.000 0.297 165 V C 0.412 176.365 176.094 -0.234 0.000 1.027 165 V CA -0.774 61.400 62.300 -0.210 0.000 0.855 165 V CB 1.613 33.377 31.823 -0.099 0.000 0.995 165 V HN 0.922 nan 8.190 nan 0.000 0.424 166 H N 3.838 122.904 119.070 -0.006 0.000 2.418 166 H HA 0.389 4.947 4.556 0.002 0.000 0.300 166 H C 0.257 175.586 175.328 0.001 0.000 1.041 166 H CA 0.955 57.003 56.048 -0.001 0.000 1.364 166 H CB 0.940 30.700 29.762 -0.004 0.000 1.439 166 H HN 0.400 nan 8.280 nan 0.000 0.540 167 I N 2.064 122.698 120.570 0.107 0.000 2.410 167 I HA 0.120 4.291 4.170 0.002 0.000 0.286 167 I C -0.979 175.151 176.117 0.021 0.000 1.009 167 I CA -0.829 60.506 61.300 0.059 0.000 1.111 167 I CB 2.568 40.598 38.000 0.051 0.000 1.262 167 I HN -0.110 nan 8.210 nan 0.000 0.443 168 L N 8.643 129.873 121.223 0.011 0.000 2.272 168 L HA 0.567 4.908 4.340 0.002 0.000 0.289 168 L C -0.688 176.171 176.870 -0.019 0.000 1.032 168 L CA -0.253 54.582 54.840 -0.008 0.000 0.810 168 L CB 1.460 43.512 42.059 -0.011 0.000 1.205 168 L HN 0.304 nan 8.230 nan 0.000 0.422 169 V N 5.270 125.169 119.914 -0.025 0.000 2.448 169 V HA 0.975 5.096 4.120 0.002 0.000 0.295 169 V C 0.437 176.505 176.094 -0.043 0.000 1.025 169 V CA 0.054 62.332 62.300 -0.037 0.000 0.859 169 V CB 0.822 32.631 31.823 -0.023 0.000 0.988 169 V HN 0.982 nan 8.190 nan 0.000 0.431 170 G N 2.693 111.458 108.800 -0.057 0.000 2.550 170 G HA2 0.655 4.615 3.960 0.002 0.000 0.293 170 G HA3 0.655 4.615 3.960 0.002 0.000 0.293 170 G C -0.675 174.185 174.900 -0.068 0.000 1.402 170 G CA -0.031 45.037 45.100 -0.053 0.000 0.784 170 G HN 0.716 nan 8.290 nan 0.000 0.482 171 T N -0.900 113.620 114.554 -0.058 0.000 2.934 171 T HA 0.616 4.967 4.350 0.002 0.000 0.283 171 T C -1.819 172.859 174.700 -0.037 0.000 1.005 171 T CA -1.505 60.551 62.100 -0.073 0.000 1.041 171 T CB 2.360 71.188 68.868 -0.065 0.000 1.042 171 T HN 0.135 nan 8.240 nan 0.000 0.505 172 P HA -0.050 nan 4.420 nan 0.000 0.213 172 P C 1.917 179.265 177.300 0.080 0.000 1.170 172 P CA 1.486 64.612 63.100 0.044 0.000 0.902 172 P CB -0.489 31.273 31.700 0.103 0.000 0.789 173 G N -0.177 108.695 108.800 0.120 0.000 2.491 173 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 173 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 173 G C 1.865 176.787 174.900 0.037 0.000 1.180 173 G CA 1.241 46.397 45.100 0.092 0.000 0.774 173 G HN 0.174 nan 8.290 nan 0.000 0.562 174 R N 0.217 120.729 120.500 0.020 0.000 2.075 174 R HA 0.038 4.378 4.340 0.002 0.000 0.232 174 R C 2.611 178.895 176.300 -0.026 0.000 1.126 174 R CA 1.521 57.617 56.100 -0.006 0.000 0.963 174 R CB -1.022 29.271 30.300 -0.011 0.000 0.858 174 R HN 0.233 nan 8.270 nan 0.000 0.435 175 V N 0.850 120.750 119.914 -0.024 0.000 2.358 175 V HA -0.185 3.936 4.120 0.002 0.000 0.246 175 V C 2.233 178.279 176.094 -0.080 0.000 1.047 175 V CA 1.678 63.952 62.300 -0.044 0.000 1.035 175 V CB -0.588 31.224 31.823 -0.019 0.000 0.658 175 V HN 0.327 nan 8.190 nan 0.000 0.452 176 L N 0.439 121.635 121.223 -0.045 0.000 2.046 176 L HA -0.175 4.166 4.340 0.002 0.000 0.208 176 L C 2.181 178.987 176.870 -0.106 0.000 1.077 176 L CA 2.309 57.110 54.840 -0.065 0.000 0.747 176 L CB -0.887 41.188 42.059 0.026 0.000 0.896 176 L HN 0.355 nan 8.230 nan 0.000 0.432 177 D N -0.412 119.953 120.400 -0.059 0.000 2.106 177 D HA -0.237 4.404 4.640 0.002 0.000 0.191 177 D C 2.189 178.432 176.300 -0.094 0.000 0.997 177 D CA 2.022 55.989 54.000 -0.055 0.000 0.834 177 D CB -0.197 40.585 40.800 -0.030 0.000 0.956 177 D HN 0.436 nan 8.370 nan 0.000 0.448 178 L N 0.074 121.233 121.223 -0.106 0.000 2.093 178 L HA -0.089 4.252 4.340 0.002 0.000 0.208 178 L C 2.662 179.414 176.870 -0.197 0.000 1.085 178 L CA 1.066 55.834 54.840 -0.119 0.000 0.755 178 L CB -0.400 41.602 42.059 -0.095 0.000 0.904 178 L HN 0.017 nan 8.230 nan 0.000 0.435 179 A N 0.161 122.785 122.820 -0.326 0.000 1.898 179 A HA -0.188 4.133 4.320 0.002 0.000 0.216 179 A C 2.535 179.696 177.584 -0.704 0.000 1.181 179 A CA 1.886 53.541 52.037 -0.637 0.000 0.620 179 A CB -0.598 17.790 19.000 -1.020 0.000 0.819 179 A HN 0.503 nan 8.150 nan 0.000 0.442 180 S N 0.012 115.443 115.700 -0.447 0.000 2.387 180 S HA -0.127 4.344 4.470 0.002 0.000 0.226 180 S C 1.856 176.436 174.600 -0.034 0.000 1.026 180 S CA 1.001 59.132 58.200 -0.115 0.000 0.972 180 S CB -0.445 62.769 63.200 0.023 0.000 0.814 180 S HN 0.587 nan 8.310 nan 0.000 0.477 181 R N 1.515 121.974 120.500 -0.067 0.000 2.285 181 R HA 0.113 4.454 4.340 0.002 0.000 0.213 181 R C 0.305 176.586 176.300 -0.031 0.000 1.068 181 R CA 0.811 56.890 56.100 -0.035 0.000 1.004 181 R CB -0.343 29.933 30.300 -0.041 0.000 0.873 181 R HN 0.444 nan 8.270 nan 0.000 0.467 182 K N -1.804 118.561 120.400 -0.059 0.000 3.391 182 K HA -0.162 4.159 4.320 0.002 0.000 0.307 182 K C 0.685 177.261 176.600 -0.040 0.000 1.304 182 K CA 0.523 56.790 56.287 -0.034 0.000 0.904 182 K CB -1.883 30.627 32.500 0.017 0.000 1.293 182 K HN 0.017 nan 8.250 nan 0.000 0.470 183 V N -0.010 119.868 119.914 -0.060 0.000 2.488 183 V HA -0.017 4.104 4.120 0.002 0.000 0.246 183 V C 1.166 177.226 176.094 -0.057 0.000 1.046 183 V CA 1.652 63.922 62.300 -0.050 0.000 1.053 183 V CB 0.055 31.848 31.823 -0.049 0.000 0.679 183 V HN 0.476 nan 8.190 nan 0.000 0.458 184 A N 0.954 123.723 122.820 -0.084 0.000 2.260 184 A HA 0.413 4.734 4.320 0.002 0.000 0.312 184 A C -0.517 177.022 177.584 -0.074 0.000 1.321 184 A CA -0.235 51.754 52.037 -0.080 0.000 0.928 184 A CB 0.071 19.012 19.000 -0.099 0.000 1.158 184 A HN 0.281 nan 8.150 nan 0.000 0.542 185 D N 3.169 123.549 120.400 -0.033 0.000 2.411 185 D HA 0.304 4.945 4.640 0.002 0.000 0.225 185 D C 0.320 176.630 176.300 0.017 0.000 1.156 185 D CA -0.119 53.881 54.000 0.000 0.000 0.874 185 D CB 0.442 41.248 40.800 0.010 0.000 1.034 185 D HN 0.439 nan 8.370 nan 0.000 0.502 186 L N 2.819 124.064 121.223 0.037 0.000 2.685 186 L HA 0.055 4.396 4.340 0.002 0.000 0.233 186 L C 2.030 178.945 176.870 0.075 0.000 1.173 186 L CA -0.107 54.766 54.840 0.055 0.000 0.961 186 L CB -0.189 41.906 42.059 0.060 0.000 1.217 186 L HN 0.316 nan 8.230 nan 0.000 0.478 187 S N -1.612 114.132 115.700 0.074 0.000 2.419 187 S HA -0.134 4.337 4.470 0.002 0.000 0.233 187 S C 1.147 175.786 174.600 0.065 0.000 1.016 187 S CA 0.934 59.177 58.200 0.072 0.000 0.974 187 S CB -0.060 63.178 63.200 0.063 0.000 0.786 187 S HN 0.386 nan 8.310 nan 0.000 0.492 188 D N 0.182 120.619 120.400 0.062 0.000 2.402 188 D HA 0.197 4.838 4.640 0.002 0.000 0.216 188 D C -0.456 175.889 176.300 0.074 0.000 1.128 188 D CA -0.108 53.931 54.000 0.065 0.000 0.833 188 D CB 0.396 41.232 40.800 0.061 0.000 0.971 188 D HN 0.374 nan 8.370 nan 0.000 0.503 189 C N 2.783 122.127 119.300 0.074 0.000 2.518 189 C HA 0.152 4.613 4.460 0.002 0.000 0.456 189 C C 1.980 177.030 174.990 0.099 0.000 1.016 189 C CA -0.268 58.798 59.018 0.080 0.000 1.210 189 C CB -2.041 25.742 27.740 0.071 0.000 1.542 189 C HN 0.224 nan 8.230 nan 0.000 0.545 190 S N 2.765 118.535 115.700 0.116 0.000 2.593 190 S HA 0.123 4.593 4.470 0.002 0.000 0.217 190 S C 0.004 174.718 174.600 0.191 0.000 0.966 190 S CA -0.090 58.204 58.200 0.158 0.000 0.914 190 S CB -0.122 63.155 63.200 0.128 0.000 0.776 190 S HN 0.632 nan 8.310 nan 0.000 0.523 191 L N 1.327 122.649 121.223 0.165 0.000 2.325 191 L HA 0.734 5.075 4.340 0.002 0.000 0.281 191 L C -1.397 175.595 176.870 0.203 0.000 1.004 191 L CA -1.235 53.711 54.840 0.177 0.000 0.823 191 L CB 1.495 43.626 42.059 0.121 0.000 1.236 191 L HN 0.257 nan 8.230 nan 0.000 0.415 192 F N 6.265 126.253 119.950 0.062 0.000 2.493 192 F HA 0.752 5.279 4.527 0.001 0.000 0.329 192 F C -1.140 174.673 175.800 0.021 0.000 1.126 192 F CA -0.720 57.286 58.000 0.010 0.000 0.937 192 F CB 1.215 40.192 39.000 -0.037 0.000 1.146 192 F HN 0.361 nan 8.300 nan 0.000 0.442 193 I N 6.892 127.039 120.570 -0.704 0.000 2.545 193 I HA 0.430 4.601 4.170 0.002 0.000 0.292 193 I C -0.970 174.660 176.117 -0.812 0.000 1.040 193 I CA -0.697 60.243 61.300 -0.599 0.000 1.068 193 I CB 2.236 39.931 38.000 -0.508 0.000 1.251 193 I HN 0.532 nan 8.210 nan 0.000 0.424 194 M N 4.918 124.194 119.600 -0.541 0.000 2.181 194 M HA 0.361 4.842 4.480 0.002 0.000 0.323 194 M C -1.353 174.800 176.300 -0.245 0.000 1.004 194 M CA -0.544 54.514 55.300 -0.402 0.000 0.941 194 M CB 1.848 34.286 32.600 -0.269 0.000 1.579 194 M HN 0.351 nan 8.290 nan 0.000 0.427 195 D N 3.463 123.697 120.400 -0.277 0.000 2.256 195 D HA 0.223 4.864 4.640 0.002 0.000 0.240 195 D C -0.500 175.741 176.300 -0.099 0.000 1.062 195 D CA 0.437 54.347 54.000 -0.149 0.000 0.832 195 D CB 0.925 41.626 40.800 -0.165 0.000 1.135 195 D HN 0.691 nan 8.370 nan 0.000 0.484 196 E N 1.943 122.117 120.200 -0.043 0.000 2.246 196 E HA -0.243 4.108 4.350 0.002 0.000 0.211 196 E C 0.386 176.901 176.600 -0.142 0.000 1.278 196 E CA 0.480 56.829 56.400 -0.086 0.000 0.694 196 E CB -1.440 28.206 29.700 -0.089 0.000 1.166 196 E HN 0.516 nan 8.360 nan 0.000 0.370 197 A N 1.516 124.248 122.820 -0.146 0.000 1.972 197 A HA -0.250 4.071 4.320 0.002 0.000 0.219 197 A C 1.905 179.366 177.584 -0.205 0.000 1.169 197 A CA 1.963 53.889 52.037 -0.184 0.000 0.635 197 A CB -0.203 18.708 19.000 -0.148 0.000 0.810 197 A HN 0.553 nan 8.150 nan 0.000 0.446 198 D N 0.375 120.647 120.400 -0.214 0.000 2.123 198 D HA -0.208 4.433 4.640 0.002 0.000 0.196 198 D C 1.587 177.812 176.300 -0.125 0.000 0.992 198 D CA 1.699 55.591 54.000 -0.180 0.000 0.833 198 D CB -0.596 40.079 40.800 -0.209 0.000 0.954 198 D HN 0.487 nan 8.370 nan 0.000 0.455 199 K N -0.485 119.832 120.400 -0.138 0.000 2.148 199 K HA 0.058 4.379 4.320 0.002 0.000 0.204 199 K C 1.984 178.467 176.600 -0.195 0.000 1.050 199 K CA 0.946 57.152 56.287 -0.134 0.000 0.942 199 K CB -0.119 32.288 32.500 -0.156 0.000 0.724 199 K HN 0.270 nan 8.250 nan 0.000 0.446 200 M N 0.210 119.670 119.600 -0.232 0.000 2.428 200 M HA 0.099 4.580 4.480 0.002 0.000 0.239 200 M C 0.887 177.128 176.300 -0.099 0.000 1.121 200 M CA 0.454 55.596 55.300 -0.263 0.000 1.019 200 M CB 0.555 32.983 32.600 -0.286 0.000 1.485 200 M HN 0.009 nan 8.290 nan 0.000 0.484 201 L N -0.306 120.861 121.223 -0.094 0.000 3.069 201 L HA 0.226 4.567 4.340 0.002 0.000 0.271 201 L C 0.984 177.862 176.870 0.014 0.000 1.201 201 L CA -0.408 54.380 54.840 -0.087 0.000 1.015 201 L CB 0.284 42.220 42.059 -0.204 0.000 1.371 201 L HN 0.181 nan 8.230 nan 0.000 0.574 202 S N -0.668 115.074 115.700 0.070 0.000 2.587 202 S HA 0.115 4.586 4.470 0.002 0.000 0.260 202 S C 1.289 175.940 174.600 0.085 0.000 1.353 202 S CA -0.374 57.879 58.200 0.087 0.000 0.995 202 S CB 0.875 64.151 63.200 0.126 0.000 0.912 202 S HN 0.240 nan 8.310 nan 0.000 0.568 203 R N 0.879 121.407 120.500 0.047 0.000 2.105 203 R HA -0.110 4.231 4.340 0.002 0.000 0.239 203 R C 1.183 177.470 176.300 -0.022 0.000 1.135 203 R CA 1.775 57.888 56.100 0.022 0.000 0.967 203 R CB -0.661 29.645 30.300 0.010 0.000 0.861 203 R HN 0.902 nan 8.270 nan 0.000 0.442 204 D N -1.297 119.054 120.400 -0.083 0.000 2.336 204 D HA -0.077 4.564 4.640 0.002 0.000 0.229 204 D C 0.713 176.713 176.300 -0.499 0.000 1.061 204 D CA 0.545 54.383 54.000 -0.271 0.000 0.875 204 D CB -0.030 40.560 40.800 -0.350 0.000 0.904 204 D HN 0.173 nan 8.370 nan 0.000 0.525 205 F N -0.224 119.717 119.950 -0.015 0.000 2.819 205 F HA 0.303 4.831 4.527 0.002 0.000 0.325 205 F C 2.039 177.823 175.800 -0.028 0.000 1.041 205 F CA -0.556 57.429 58.000 -0.025 0.000 1.184 205 F CB 0.287 39.261 39.000 -0.043 0.000 1.019 205 F HN -0.166 nan 8.300 nan 0.000 0.590 206 K N 0.229 120.710 120.400 0.134 0.000 2.097 206 K HA -0.182 4.139 4.320 0.002 0.000 0.206 206 K C 2.188 178.850 176.600 0.104 0.000 1.049 206 K CA 1.888 58.223 56.287 0.081 0.000 0.933 206 K CB -0.275 32.277 32.500 0.087 0.000 0.717 206 K HN 0.186 nan 8.250 nan 0.000 0.442 207 T N 0.567 115.175 114.554 0.091 0.000 2.867 207 T HA -0.066 4.285 4.350 0.002 0.000 0.268 207 T C 1.820 176.573 174.700 0.087 0.000 1.057 207 T CA 1.198 63.350 62.100 0.086 0.000 1.136 207 T CB -0.161 68.740 68.868 0.055 0.000 0.874 207 T HN 0.257 nan 8.240 nan 0.000 0.466 208 I N 0.979 121.605 120.570 0.093 0.000 2.226 208 I HA -0.130 4.041 4.170 0.002 0.000 0.245 208 I C 2.306 178.489 176.117 0.109 0.000 1.100 208 I CA 0.916 62.281 61.300 0.108 0.000 1.374 208 I CB -0.326 37.762 38.000 0.146 0.000 1.057 208 I HN 0.267 nan 8.210 nan 0.000 0.413 209 I N 0.829 121.459 120.570 0.100 0.000 2.226 209 I HA -0.252 3.918 4.170 0.002 0.000 0.245 209 I C 2.472 178.632 176.117 0.072 0.000 1.100 209 I CA 1.728 63.079 61.300 0.084 0.000 1.374 209 I CB -1.232 36.766 38.000 -0.002 0.000 1.057 209 I HN 0.354 nan 8.210 nan 0.000 0.413 210 E N 0.396 120.653 120.200 0.095 0.000 2.110 210 E HA -0.249 4.102 4.350 0.002 0.000 0.193 210 E C 2.163 178.777 176.600 0.024 0.000 0.988 210 E CA 1.033 57.456 56.400 0.039 0.000 0.804 210 E CB -0.122 29.650 29.700 0.119 0.000 0.745 210 E HN 0.594 nan 8.360 nan 0.000 0.458 211 Q N 0.210 120.053 119.800 0.072 0.000 2.167 211 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 211 Q C 2.220 178.340 176.000 0.200 0.000 0.970 211 Q CA 0.830 56.695 55.803 0.103 0.000 0.855 211 Q CB 0.009 28.827 28.738 0.134 0.000 0.911 211 Q HN 0.342 nan 8.270 nan 0.000 0.438 212 I N 0.477 121.150 120.570 0.172 0.000 2.252 212 I HA -0.276 3.895 4.170 0.002 0.000 0.245 212 I C 2.010 178.188 176.117 0.102 0.000 1.102 212 I CA 0.986 62.409 61.300 0.205 0.000 1.385 212 I CB -0.156 37.911 38.000 0.112 0.000 1.064 212 I HN 0.213 nan 8.210 nan 0.000 0.414 213 L N -0.007 121.155 121.223 -0.101 0.000 2.191 213 L HA -0.184 4.157 4.340 0.002 0.000 0.212 213 L C 2.552 179.347 176.870 -0.125 0.000 1.103 213 L CA 0.943 55.623 54.840 -0.266 0.000 0.769 213 L CB -0.503 41.347 42.059 -0.347 0.000 0.908 213 L HN 0.214 nan 8.230 nan 0.000 0.438 214 S N -0.331 115.313 115.700 -0.093 0.000 2.419 214 S HA -0.117 4.354 4.470 0.002 0.000 0.233 214 S C 1.566 176.001 174.600 -0.276 0.000 1.016 214 S CA 1.254 59.334 58.200 -0.199 0.000 0.974 214 S CB -0.262 62.743 63.200 -0.326 0.000 0.786 214 S HN 0.328 nan 8.310 nan 0.000 0.492 215 F N 1.229 121.147 119.950 -0.054 0.000 2.664 215 F HA 0.293 4.821 4.527 0.001 0.000 0.296 215 F C 0.861 176.633 175.800 -0.046 0.000 1.125 215 F CA -0.054 57.923 58.000 -0.038 0.000 1.444 215 F CB -0.326 38.656 39.000 -0.031 0.000 1.114 215 F HN 0.034 nan 8.300 nan 0.000 0.576 216 L N 1.855 123.110 121.223 0.054 0.000 2.453 216 L HA 0.214 4.555 4.340 0.002 0.000 0.261 216 L C -1.891 175.006 176.870 0.045 0.000 1.179 216 L CA -2.164 52.665 54.840 -0.018 0.000 0.813 216 L CB -0.129 41.762 42.059 -0.279 0.000 1.110 216 L HN -0.236 nan 8.230 nan 0.000 0.466 217 P HA 0.056 nan 4.420 nan 0.000 0.265 217 P C -2.258 175.161 177.300 0.199 0.000 1.193 217 P CA -1.151 62.020 63.100 0.117 0.000 0.765 217 P CB 0.191 31.959 31.700 0.114 0.000 0.823 218 P HA -0.140 nan 4.420 nan 0.000 0.216 218 P C 0.355 177.709 177.300 0.091 0.000 1.154 218 P CA 1.754 64.925 63.100 0.119 0.000 0.865 218 P CB -0.236 31.492 31.700 0.047 0.000 0.789 219 T N 0.901 115.494 114.554 0.066 0.000 2.739 219 T HA 0.296 4.647 4.350 0.002 0.000 0.298 219 T C -0.138 174.624 174.700 0.105 0.000 0.929 219 T CA -0.267 61.841 62.100 0.014 0.000 1.014 219 T CB -0.432 68.440 68.868 0.006 0.000 0.914 219 T HN 0.333 nan 8.240 nan 0.000 0.509 220 H N 0.400 119.534 119.070 0.108 0.000 2.980 220 H HA 0.605 5.162 4.556 0.003 0.000 0.367 220 H C -0.754 174.663 175.328 0.148 0.000 1.206 220 H CA -1.204 54.912 56.048 0.114 0.000 1.126 220 H CB 1.132 30.955 29.762 0.102 0.000 1.838 220 H HN 0.384 nan 8.280 nan 0.000 0.552 221 Q N 1.358 121.322 119.800 0.272 0.000 2.243 221 Q HA 0.511 4.852 4.340 0.002 0.000 0.252 221 Q C -0.989 175.214 176.000 0.339 0.000 0.909 221 Q CA -0.700 55.240 55.803 0.229 0.000 0.922 221 Q CB 0.932 29.771 28.738 0.169 0.000 1.215 221 Q HN 0.731 nan 8.270 nan 0.000 0.427 222 S N 4.621 120.495 115.700 0.290 0.000 2.552 222 S HA 0.481 4.952 4.470 0.002 0.000 0.314 222 S C -0.868 173.847 174.600 0.192 0.000 1.099 222 S CA -0.666 57.743 58.200 0.349 0.000 1.070 222 S CB 0.678 64.125 63.200 0.411 0.000 0.998 222 S HN 0.570 nan 8.310 nan 0.000 0.474 223 L N 3.974 125.278 121.223 0.134 0.000 2.294 223 L HA 0.548 4.889 4.340 0.002 0.000 0.283 223 L C -1.342 175.530 176.870 0.005 0.000 1.015 223 L CA -0.813 54.068 54.840 0.068 0.000 0.831 223 L CB 0.669 42.855 42.059 0.212 0.000 1.217 223 L HN 0.313 nan 8.230 nan 0.000 0.420 224 L N 4.040 125.195 121.223 -0.114 0.000 2.322 224 L HA 0.582 4.923 4.340 0.002 0.000 0.281 224 L C -0.638 176.072 176.870 -0.267 0.000 1.014 224 L CA -0.023 54.779 54.840 -0.063 0.000 0.815 224 L CB 1.439 43.541 42.059 0.071 0.000 1.247 224 L HN 0.236 nan 8.230 nan 0.000 0.421 225 F N 1.276 121.224 119.950 -0.002 0.000 2.529 225 F HA 0.713 5.241 4.527 0.002 0.000 0.320 225 F C 0.298 176.079 175.800 -0.033 0.000 1.118 225 F CA -0.489 57.540 58.000 0.049 0.000 0.915 225 F CB 2.338 41.385 39.000 0.078 0.000 1.161 225 F HN 0.382 nan 8.300 nan 0.000 0.445 226 S N 0.989 116.738 115.700 0.081 0.000 2.537 226 S HA 0.698 5.169 4.470 0.002 0.000 0.270 226 S C 0.185 174.675 174.600 -0.183 0.000 1.142 226 S CA 0.004 58.088 58.200 -0.192 0.000 0.870 226 S CB 1.630 64.479 63.200 -0.585 0.000 1.112 226 S HN 0.757 nan 8.310 nan 0.000 0.466 227 A N 2.115 124.837 122.820 -0.162 0.000 1.975 227 A HA 0.327 4.648 4.320 0.002 0.000 0.215 227 A C 1.117 178.649 177.584 -0.086 0.000 1.170 227 A CA 1.483 53.487 52.037 -0.056 0.000 0.656 227 A CB -0.581 18.404 19.000 -0.024 0.000 0.821 227 A HN 1.143 nan 8.150 nan 0.000 0.449 228 T N -5.128 109.251 114.554 -0.291 0.000 2.916 228 T HA 0.668 5.019 4.350 0.002 0.000 0.292 228 T C -0.851 173.513 174.700 -0.559 0.000 1.064 228 T CA -0.603 61.374 62.100 -0.205 0.000 1.011 228 T CB 1.320 70.141 68.868 -0.078 0.000 1.152 228 T HN 0.094 nan 8.240 nan 0.000 0.510 229 F N 1.598 121.567 119.950 0.031 0.000 2.593 229 F HA 0.374 4.902 4.527 0.002 0.000 0.336 229 F C -2.289 173.533 175.800 0.036 0.000 1.491 229 F CA -1.728 56.293 58.000 0.034 0.000 1.114 229 F CB 1.011 40.030 39.000 0.032 0.000 1.468 229 F HN 0.396 nan 8.300 nan 0.000 0.579 230 P HA 0.075 nan 4.420 nan 0.000 0.275 230 P C 1.439 178.801 177.300 0.104 0.000 1.270 230 P CA -0.340 62.815 63.100 0.091 0.000 0.791 230 P CB 1.407 33.136 31.700 0.048 0.000 1.089 231 L N 0.590 121.863 121.223 0.083 0.000 1.997 231 L HA -0.256 4.085 4.340 0.002 0.000 0.216 231 L C 2.461 179.390 176.870 0.098 0.000 1.074 231 L CA 3.221 58.111 54.840 0.083 0.000 0.763 231 L CB -1.303 40.794 42.059 0.062 0.000 0.890 231 L HN 0.560 nan 8.230 nan 0.000 0.434 232 T N -3.967 110.641 114.554 0.089 0.000 2.833 232 T HA -0.148 4.203 4.350 0.002 0.000 0.269 232 T C 1.724 176.510 174.700 0.143 0.000 1.054 232 T CA 1.380 63.543 62.100 0.105 0.000 1.135 232 T CB -0.937 67.978 68.868 0.078 0.000 0.869 232 T HN 0.219 nan 8.240 nan 0.000 0.466 233 V N 1.805 121.792 119.914 0.122 0.000 2.270 233 V HA -0.112 4.009 4.120 0.002 0.000 0.245 233 V C 2.816 179.064 176.094 0.255 0.000 1.043 233 V CA 1.783 64.174 62.300 0.153 0.000 1.014 233 V CB -0.587 31.279 31.823 0.073 0.000 0.645 233 V HN 0.474 nan 8.190 nan 0.000 0.447 234 K N -0.228 120.306 120.400 0.225 0.000 2.063 234 K HA -0.227 4.094 4.320 0.002 0.000 0.208 234 K C 2.309 179.004 176.600 0.159 0.000 1.048 234 K CA 1.559 57.962 56.287 0.193 0.000 0.928 234 K CB -0.241 32.343 32.500 0.141 0.000 0.713 234 K HN 0.396 nan 8.250 nan 0.000 0.442 235 E N 0.746 121.039 120.200 0.154 0.000 2.051 235 E HA -0.203 4.148 4.350 0.002 0.000 0.192 235 E C 1.876 178.568 176.600 0.153 0.000 0.991 235 E CA 1.184 57.658 56.400 0.124 0.000 0.799 235 E CB -0.152 29.620 29.700 0.119 0.000 0.748 235 E HN 0.245 nan 8.360 nan 0.000 0.449 236 F N 1.000 121.015 119.950 0.109 0.000 2.126 236 F HA -0.255 4.273 4.527 0.002 0.000 0.299 236 F C 2.267 178.163 175.800 0.161 0.000 1.096 236 F CA 1.543 59.653 58.000 0.183 0.000 1.255 236 F CB -0.138 38.971 39.000 0.180 0.000 0.997 236 F HN 0.028 nan 8.300 nan 0.000 0.479 237 M N -0.098 119.669 119.600 0.280 0.000 2.117 237 M HA -0.149 4.332 4.480 0.002 0.000 0.262 237 M C 2.251 178.541 176.300 -0.016 0.000 1.065 237 M CA 1.226 56.619 55.300 0.154 0.000 1.114 237 M CB -1.665 31.055 32.600 0.199 0.000 1.361 237 M HN 0.077 nan 8.290 nan 0.000 0.408 238 V N 0.120 120.024 119.914 -0.018 0.000 2.407 238 V HA -0.242 3.879 4.120 0.002 0.000 0.248 238 V C 2.479 178.478 176.094 -0.158 0.000 1.055 238 V CA 1.720 63.982 62.300 -0.064 0.000 1.049 238 V CB -0.787 31.016 31.823 -0.034 0.000 0.662 238 V HN 0.472 nan 8.190 nan 0.000 0.455 239 K N -1.368 118.876 120.400 -0.259 0.000 2.167 239 K HA -0.094 4.227 4.320 0.002 0.000 0.203 239 K C 1.851 178.041 176.600 -0.684 0.000 1.052 239 K CA 1.075 57.073 56.287 -0.482 0.000 0.956 239 K CB 0.061 32.181 32.500 -0.634 0.000 0.735 239 K HN 0.539 nan 8.250 nan 0.000 0.451 240 H N -1.081 117.722 119.070 -0.446 0.000 3.058 240 H HA 0.235 4.792 4.556 0.001 0.000 0.266 240 H C -0.294 174.737 175.328 -0.496 0.000 1.135 240 H CA -0.082 55.645 56.048 -0.534 0.000 1.174 240 H CB 0.668 29.869 29.762 -0.936 0.000 1.581 240 H HN 0.030 nan 8.280 nan 0.000 0.553 241 L N 1.519 122.546 121.223 -0.327 0.000 2.331 241 L HA 0.336 4.677 4.340 0.002 0.000 0.275 241 L C -0.119 176.509 176.870 -0.404 0.000 1.022 241 L CA -0.849 53.803 54.840 -0.313 0.000 0.812 241 L CB 1.750 43.762 42.059 -0.079 0.000 1.257 241 L HN 0.084 nan 8.230 nan 0.000 0.435 242 H N 3.093 122.150 119.070 -0.022 0.000 2.581 242 H HA 0.129 4.686 4.556 0.002 0.000 0.308 242 H C -0.254 175.071 175.328 -0.004 0.000 1.040 242 H CA -0.701 55.330 56.048 -0.030 0.000 1.231 242 H CB 1.285 31.020 29.762 -0.046 0.000 1.396 242 H HN 0.504 nan 8.280 nan 0.000 0.467 243 K N 2.542 122.997 120.400 0.092 0.000 3.777 243 K HA -0.135 4.186 4.320 0.002 0.000 0.276 243 K C -2.406 174.232 176.600 0.064 0.000 0.877 243 K CA -0.237 56.086 56.287 0.060 0.000 0.724 243 K CB -0.502 32.035 32.500 0.061 0.000 1.589 243 K HN 0.439 nan 8.250 nan 0.000 0.444 244 P HA -0.075 nan 4.420 nan 0.000 0.275 244 P C -0.644 176.702 177.300 0.077 0.000 1.227 244 P CA -0.174 62.964 63.100 0.063 0.000 0.781 244 P CB 0.401 32.120 31.700 0.032 0.000 0.906 245 Y N 2.206 122.501 120.300 -0.008 0.000 2.496 245 Y HA 0.067 4.616 4.550 -0.001 0.000 0.334 245 Y C 0.530 176.407 175.900 -0.038 0.000 1.080 245 Y CA 0.395 58.486 58.100 -0.015 0.000 1.355 245 Y CB 0.469 38.927 38.460 -0.003 0.000 1.193 245 Y HN 0.337 nan 8.280 nan 0.000 0.523 246 E N 7.356 127.357 120.200 -0.331 0.000 2.175 246 E HA 0.387 4.738 4.350 0.002 0.000 0.278 246 E C -1.004 175.439 176.600 -0.261 0.000 0.969 246 E CA -0.594 55.667 56.400 -0.232 0.000 0.796 246 E CB 1.803 31.370 29.700 -0.222 0.000 1.104 246 E HN 0.585 nan 8.360 nan 0.000 0.395 247 I N 3.183 123.694 120.570 -0.099 0.000 2.389 247 I HA 0.160 4.331 4.170 0.002 0.000 0.288 247 I C -0.121 175.968 176.117 -0.046 0.000 0.999 247 I CA -0.708 60.575 61.300 -0.027 0.000 1.129 247 I CB 1.030 39.087 38.000 0.095 0.000 1.288 247 I HN 0.497 nan 8.210 nan 0.000 0.444 248 N N 4.688 123.355 118.700 -0.054 0.000 2.741 248 N HA -0.179 4.562 4.740 0.002 0.000 0.250 248 N C 0.447 175.903 175.510 -0.089 0.000 1.115 248 N CA 0.712 53.736 53.050 -0.043 0.000 0.724 248 N CB -0.966 37.523 38.487 0.004 0.000 1.090 248 N HN 0.613 nan 8.380 nan 0.000 0.558 249 L N -0.437 120.684 121.223 -0.170 0.000 2.591 249 L HA 0.124 4.465 4.340 0.002 0.000 0.228 249 L C 2.397 179.154 176.870 -0.188 0.000 1.133 249 L CA 0.103 54.761 54.840 -0.303 0.000 0.880 249 L CB -0.226 41.589 42.059 -0.407 0.000 1.033 249 L HN 0.297 nan 8.230 nan 0.000 0.450 250 M N 0.432 119.982 119.600 -0.083 0.000 2.113 250 M HA -0.343 4.138 4.480 0.002 0.000 0.255 250 M C 1.132 177.426 176.300 -0.009 0.000 1.073 250 M CA 2.361 57.650 55.300 -0.019 0.000 1.091 250 M CB 0.148 32.771 32.600 0.039 0.000 1.309 250 M HN 0.308 nan 8.290 nan 0.000 0.407 251 E N -2.125 118.081 120.200 0.010 0.000 4.218 251 E HA -0.162 4.189 4.350 0.002 0.000 0.190 251 E C -0.582 176.062 176.600 0.073 0.000 0.746 251 E CA 1.352 57.780 56.400 0.046 0.000 2.601 251 E CB -0.907 28.813 29.700 0.033 0.000 1.552 251 E HN 0.698 nan 8.360 nan 0.000 0.646 252 E N 1.209 121.449 120.200 0.066 0.000 2.302 252 E HA 0.526 4.877 4.350 0.002 0.000 0.263 252 E C -0.383 176.270 176.600 0.089 0.000 0.897 252 E CA -0.279 56.168 56.400 0.079 0.000 0.809 252 E CB 1.666 31.399 29.700 0.054 0.000 1.270 252 E HN 0.055 nan 8.360 nan 0.000 0.410 253 L N 1.430 122.722 121.223 0.115 0.000 2.473 253 L HA 0.341 4.682 4.340 0.002 0.000 0.268 253 L C 0.738 177.678 176.870 0.116 0.000 1.215 253 L CA -0.045 54.870 54.840 0.125 0.000 0.823 253 L CB 0.561 42.701 42.059 0.135 0.000 1.099 253 L HN 0.507 nan 8.230 nan 0.000 0.483 254 T N 1.054 115.692 114.554 0.141 0.000 2.859 254 T HA 0.466 4.817 4.350 0.002 0.000 0.281 254 T C 0.517 175.292 174.700 0.126 0.000 1.005 254 T CA -0.600 61.571 62.100 0.117 0.000 1.025 254 T CB 0.802 69.739 68.868 0.115 0.000 0.977 254 T HN 0.470 nan 8.240 nan 0.000 0.458 255 L N 2.399 123.684 121.223 0.102 0.000 2.667 255 L HA 0.368 4.709 4.340 0.002 0.000 0.232 255 L C 0.864 177.787 176.870 0.088 0.000 1.138 255 L CA -0.370 54.533 54.840 0.106 0.000 0.921 255 L CB -0.048 42.080 42.059 0.117 0.000 1.180 255 L HN 0.435 nan 8.230 nan 0.000 0.487 256 K N 1.083 121.534 120.400 0.084 0.000 2.448 256 K HA 0.245 4.566 4.320 0.002 0.000 0.278 256 K C 1.215 177.863 176.600 0.080 0.000 1.009 256 K CA 1.094 57.421 56.287 0.066 0.000 0.995 256 K CB 0.414 32.946 32.500 0.054 0.000 0.917 256 K HN 0.197 nan 8.250 nan 0.000 0.481 257 G N 3.523 112.349 108.800 0.044 0.000 2.205 257 G HA2 -0.215 3.746 3.960 0.002 0.000 0.261 257 G HA3 -0.215 3.746 3.960 0.002 0.000 0.261 257 G C -0.060 174.831 174.900 -0.015 0.000 0.980 257 G CA 0.255 45.364 45.100 0.015 0.000 0.632 257 G HN 0.480 nan 8.290 nan 0.000 0.533 258 I N 2.634 123.213 120.570 0.015 0.000 2.291 258 I HA 0.302 4.473 4.170 0.002 0.000 0.290 258 I C 0.666 176.766 176.117 -0.027 0.000 1.050 258 I CA -0.389 60.916 61.300 0.007 0.000 1.245 258 I CB 0.291 38.325 38.000 0.057 0.000 1.405 258 I HN -0.047 nan 8.210 nan 0.000 0.478 259 T N 7.382 121.889 114.554 -0.079 0.000 2.779 259 T HA 0.260 4.610 4.350 0.002 0.000 0.296 259 T C 0.308 174.817 174.700 -0.318 0.000 0.938 259 T CA -0.266 61.708 62.100 -0.210 0.000 1.119 259 T CB 0.360 69.090 68.868 -0.230 0.000 0.891 259 T HN 0.438 nan 8.240 nan 0.000 0.526 260 Q N 2.340 121.940 119.800 -0.333 0.000 2.322 260 Q HA 0.538 4.879 4.340 0.002 0.000 0.265 260 Q C -1.282 174.562 176.000 -0.261 0.000 0.985 260 Q CA -0.727 54.977 55.803 -0.164 0.000 0.849 260 Q CB 1.646 30.434 28.738 0.084 0.000 1.274 260 Q HN 0.605 nan 8.270 nan 0.000 0.449 261 Y N 0.659 121.041 120.300 0.137 0.000 2.633 261 Y HA 0.520 5.072 4.550 0.002 0.000 0.339 261 Y C -0.796 175.208 175.900 0.174 0.000 1.045 261 Y CA -1.339 56.819 58.100 0.096 0.000 1.098 261 Y CB 1.371 39.836 38.460 0.008 0.000 1.296 261 Y HN 0.563 nan 8.280 nan 0.000 0.494 262 Y N -0.518 119.923 120.300 0.235 0.000 2.477 262 Y HA 0.925 5.476 4.550 0.001 0.000 0.347 262 Y C -1.322 174.635 175.900 0.095 0.000 0.981 262 Y CA -1.969 56.201 58.100 0.117 0.000 1.033 262 Y CB 1.401 39.872 38.460 0.019 0.000 1.245 262 Y HN 0.689 nan 8.280 nan 0.000 0.455 263 A N 4.987 127.893 122.820 0.143 0.000 2.273 263 A HA 0.528 4.849 4.320 0.002 0.000 0.315 263 A C -1.527 176.185 177.584 0.212 0.000 1.256 263 A CA -0.596 51.484 52.037 0.072 0.000 0.851 263 A CB -0.081 18.938 19.000 0.032 0.000 1.172 263 A HN 0.772 nan 8.150 nan 0.000 0.508 264 F N 4.101 124.155 119.950 0.173 0.000 2.504 264 F HA 0.433 4.960 4.527 0.002 0.000 0.369 264 F C 0.319 176.160 175.800 0.068 0.000 1.082 264 F CA 0.682 58.781 58.000 0.165 0.000 1.216 264 F CB 0.781 39.899 39.000 0.197 0.000 1.108 264 F HN 0.576 nan 8.300 nan 0.000 0.554 265 V N 2.858 122.386 119.914 -0.643 0.000 3.147 265 V HA 0.576 4.697 4.120 0.002 0.000 0.306 265 V C -0.994 174.781 176.094 -0.532 0.000 1.209 265 V CA -1.199 60.862 62.300 -0.397 0.000 1.023 265 V CB 1.515 33.196 31.823 -0.238 0.000 1.059 265 V HN 0.784 nan 8.190 nan 0.000 0.435 266 E N 0.186 120.230 120.200 -0.259 0.000 2.250 266 E HA 0.491 4.842 4.350 0.002 0.000 0.265 266 E C 0.496 177.013 176.600 -0.138 0.000 1.033 266 E CA -0.494 55.798 56.400 -0.179 0.000 0.888 266 E CB 1.774 31.429 29.700 -0.076 0.000 1.151 266 E HN 0.677 nan 8.360 nan 0.000 0.412 267 E N 0.978 121.120 120.200 -0.098 0.000 2.097 267 E HA -0.224 4.127 4.350 0.002 0.000 0.196 267 E C 1.855 178.425 176.600 -0.051 0.000 1.000 267 E CA 1.753 58.105 56.400 -0.080 0.000 0.804 267 E CB 0.005 29.687 29.700 -0.030 0.000 0.740 267 E HN 0.550 nan 8.360 nan 0.000 0.454 268 R N -0.407 120.086 120.500 -0.012 0.000 2.189 268 R HA -0.050 4.291 4.340 0.002 0.000 0.223 268 R C 2.274 178.622 176.300 0.080 0.000 1.092 268 R CA 1.202 57.325 56.100 0.038 0.000 0.989 268 R CB -0.059 30.271 30.300 0.050 0.000 0.876 268 R HN 0.369 nan 8.270 nan 0.000 0.457 269 Q N -0.077 119.742 119.800 0.032 0.000 2.389 269 Q HA -0.026 4.315 4.340 0.002 0.000 0.204 269 Q C 1.575 177.570 176.000 -0.009 0.000 0.944 269 Q CA 0.580 56.424 55.803 0.068 0.000 0.908 269 Q CB 0.245 28.992 28.738 0.015 0.000 1.002 269 Q HN 0.232 nan 8.270 nan 0.000 0.493 270 K N 0.707 121.026 120.400 -0.135 0.000 2.044 270 K HA -0.210 4.111 4.320 0.002 0.000 0.210 270 K C 2.051 178.582 176.600 -0.115 0.000 1.049 270 K CA 1.283 57.380 56.287 -0.317 0.000 0.927 270 K CB -0.250 31.795 32.500 -0.759 0.000 0.713 270 K HN 0.111 nan 8.250 nan 0.000 0.443 271 L N 1.111 122.322 121.223 -0.019 0.000 2.042 271 L HA -0.202 4.139 4.340 0.002 0.000 0.210 271 L C 2.188 178.957 176.870 -0.169 0.000 1.076 271 L CA 1.909 56.718 54.840 -0.052 0.000 0.749 271 L CB -0.526 41.362 42.059 -0.285 0.000 0.893 271 L HN 0.273 nan 8.230 nan 0.000 0.432 272 H N -1.816 117.296 119.070 0.069 0.000 2.428 272 H HA -0.111 4.446 4.556 0.002 0.000 0.296 272 H C 2.509 177.867 175.328 0.050 0.000 1.062 272 H CA 1.313 57.395 56.048 0.055 0.000 1.350 272 H CB -0.993 28.792 29.762 0.038 0.000 1.403 272 H HN 0.553 nan 8.280 nan 0.000 0.533 273 C N 1.176 120.545 119.300 0.116 0.000 2.413 273 C HA -0.139 4.322 4.460 0.002 0.000 0.276 273 C C 2.845 177.884 174.990 0.082 0.000 1.236 273 C CA 0.864 59.926 59.018 0.073 0.000 1.735 273 C CB -1.366 26.382 27.740 0.014 0.000 2.031 273 C HN 0.445 nan 8.230 nan 0.000 0.474 274 L N 1.989 123.252 121.223 0.066 0.000 2.012 274 L HA -0.112 4.229 4.340 0.002 0.000 0.210 274 L C 2.262 179.136 176.870 0.007 0.000 1.073 274 L CA 2.641 57.505 54.840 0.041 0.000 0.748 274 L CB -1.136 40.938 42.059 0.024 0.000 0.891 274 L HN 0.487 nan 8.230 nan 0.000 0.431 275 N N -1.183 117.540 118.700 0.039 0.000 2.069 275 N HA -0.189 4.552 4.740 0.002 0.000 0.191 275 N C 1.710 177.353 175.510 0.221 0.000 1.031 275 N CA 2.082 55.221 53.050 0.149 0.000 0.852 275 N CB -0.395 38.210 38.487 0.197 0.000 1.018 275 N HN 0.439 nan 8.380 nan 0.000 0.423 276 T N 1.094 115.752 114.554 0.175 0.000 2.684 276 T HA -0.078 4.273 4.350 0.002 0.000 0.267 276 T C 1.972 176.771 174.700 0.166 0.000 1.036 276 T CA 1.169 63.362 62.100 0.154 0.000 1.148 276 T CB -0.357 68.579 68.868 0.113 0.000 0.863 276 T HN 0.168 nan 8.240 nan 0.000 0.436 277 L N -0.369 120.960 121.223 0.177 0.000 2.012 277 L HA -0.076 4.265 4.340 0.002 0.000 0.210 277 L C 2.369 179.381 176.870 0.237 0.000 1.073 277 L CA 1.380 56.329 54.840 0.182 0.000 0.748 277 L CB -0.595 41.585 42.059 0.201 0.000 0.891 277 L HN 0.181 nan 8.230 nan 0.000 0.431 278 F N 0.369 120.333 119.950 0.023 0.000 2.269 278 F HA -0.199 4.329 4.527 0.002 0.000 0.301 278 F C 2.927 178.805 175.800 0.130 0.000 1.082 278 F CA 1.329 59.339 58.000 0.016 0.000 1.360 278 F CB -0.759 38.125 39.000 -0.193 0.000 1.041 278 F HN 0.177 nan 8.300 nan 0.000 0.512 279 S N -0.970 114.922 115.700 0.319 0.000 2.453 279 S HA -0.089 4.381 4.470 0.002 0.000 0.231 279 S C 1.773 176.460 174.600 0.143 0.000 1.005 279 S CA 0.748 59.086 58.200 0.229 0.000 0.949 279 S CB -0.215 63.102 63.200 0.195 0.000 0.774 279 S HN 0.397 nan 8.310 nan 0.000 0.510 280 K N 0.075 120.549 120.400 0.123 0.000 2.287 280 K HA 0.370 4.691 4.320 0.002 0.000 0.199 280 K C 0.189 176.843 176.600 0.090 0.000 1.061 280 K CA -0.026 56.315 56.287 0.091 0.000 0.976 280 K CB 0.066 32.612 32.500 0.076 0.000 0.898 280 K HN 0.316 nan 8.250 nan 0.000 0.492 281 L N 2.083 123.348 121.223 0.070 0.000 2.417 281 L HA 0.127 4.468 4.340 0.002 0.000 0.268 281 L C 0.455 177.400 176.870 0.125 0.000 1.158 281 L CA -0.163 54.734 54.840 0.095 0.000 0.819 281 L CB 0.630 42.651 42.059 -0.064 0.000 1.112 281 L HN 0.148 nan 8.230 nan 0.000 0.458 282 Q N 3.520 123.482 119.800 0.270 0.000 2.678 282 Q HA 0.324 4.665 4.340 0.002 0.000 0.222 282 Q C -0.696 175.394 176.000 0.150 0.000 1.281 282 Q CA -0.274 55.609 55.803 0.133 0.000 0.994 282 Q CB 0.150 28.897 28.738 0.015 0.000 1.452 282 Q HN 0.504 nan 8.270 nan 0.000 0.570 283 I N 2.892 123.484 120.570 0.037 0.000 2.395 283 I HA 0.041 4.212 4.170 0.002 0.000 0.289 283 I C 1.073 177.182 176.117 -0.015 0.000 1.023 283 I CA -0.457 60.827 61.300 -0.026 0.000 1.350 283 I CB 0.876 38.722 38.000 -0.256 0.000 1.409 283 I HN 0.612 nan 8.210 nan 0.000 0.507 284 N N 4.984 123.687 118.700 0.005 0.000 2.220 284 N HA 0.030 4.771 4.740 0.002 0.000 0.193 284 N C 0.061 175.553 175.510 -0.031 0.000 1.052 284 N CA 1.250 54.291 53.050 -0.015 0.000 0.898 284 N CB 0.347 38.830 38.487 -0.006 0.000 1.080 284 N HN 0.590 nan 8.380 nan 0.000 0.467 285 Q N -0.769 119.018 119.800 -0.023 0.000 2.399 285 Q HA 0.734 5.075 4.340 0.002 0.000 0.276 285 Q C -1.442 174.609 176.000 0.086 0.000 1.098 285 Q CA -1.105 54.702 55.803 0.007 0.000 0.827 285 Q CB 2.364 31.021 28.738 -0.134 0.000 1.386 285 Q HN 0.432 nan 8.270 nan 0.000 0.443 286 A N 1.741 124.668 122.820 0.177 0.000 2.435 286 A HA 0.801 5.122 4.320 0.002 0.000 0.304 286 A C -1.223 176.472 177.584 0.186 0.000 1.064 286 A CA -0.578 51.546 52.037 0.144 0.000 0.727 286 A CB 1.118 20.141 19.000 0.038 0.000 1.284 286 A HN 0.672 nan 8.150 nan 0.000 0.415 287 I N 1.580 122.187 120.570 0.062 0.000 2.509 287 I HA 0.446 4.617 4.170 0.002 0.000 0.293 287 I C -0.979 175.003 176.117 -0.225 0.000 1.020 287 I CA -0.384 60.819 61.300 -0.161 0.000 1.088 287 I CB 1.943 39.786 38.000 -0.263 0.000 1.267 287 I HN 0.493 nan 8.210 nan 0.000 0.430 288 I N 5.637 126.026 120.570 -0.302 0.000 2.406 288 I HA 0.367 4.538 4.170 0.002 0.000 0.290 288 I C -1.021 174.909 176.117 -0.312 0.000 0.999 288 I CA -0.463 60.722 61.300 -0.192 0.000 1.124 288 I CB 1.376 39.306 38.000 -0.116 0.000 1.289 288 I HN 0.277 nan 8.210 nan 0.000 0.441 289 F N 4.667 124.664 119.950 0.078 0.000 2.420 289 F HA 0.475 5.003 4.527 0.001 0.000 0.342 289 F C 0.336 176.201 175.800 0.109 0.000 1.113 289 F CA -0.436 57.606 58.000 0.070 0.000 1.059 289 F CB 1.177 40.213 39.000 0.060 0.000 1.128 289 F HN 0.373 nan 8.300 nan 0.000 0.475 290 C N 1.921 121.373 119.300 0.253 0.000 2.595 290 C HA 0.341 4.801 4.460 0.002 0.000 0.338 290 C C 1.239 176.330 174.990 0.168 0.000 1.219 290 C CA -0.835 58.307 59.018 0.206 0.000 1.811 290 C CB 1.757 29.552 27.740 0.090 0.000 2.313 290 C HN 0.776 nan 8.230 nan 0.000 0.499 291 N N 0.587 119.367 118.700 0.134 0.000 2.336 291 N HA 0.057 4.798 4.740 0.002 0.000 0.189 291 N C 0.142 175.682 175.510 0.051 0.000 1.113 291 N CA 0.287 53.388 53.050 0.086 0.000 0.858 291 N CB 0.140 38.674 38.487 0.078 0.000 0.970 291 N HN 0.853 nan 8.380 nan 0.000 0.471 292 S N -2.589 113.132 115.700 0.035 0.000 2.579 292 S HA 0.291 4.762 4.470 0.002 0.000 0.272 292 S C 1.059 175.620 174.600 -0.065 0.000 1.141 292 S CA -0.400 57.793 58.200 -0.013 0.000 0.843 292 S CB 1.273 64.461 63.200 -0.020 0.000 1.122 292 S HN 0.107 nan 8.310 nan 0.000 0.468 293 T N -0.173 114.290 114.554 -0.152 0.000 2.867 293 T HA -0.129 4.222 4.350 0.002 0.000 0.268 293 T C 1.453 175.931 174.700 -0.370 0.000 1.057 293 T CA 1.791 63.662 62.100 -0.381 0.000 1.136 293 T CB -0.853 67.603 68.868 -0.686 0.000 0.874 293 T HN 0.632 nan 8.240 nan 0.000 0.466 294 N N 1.164 119.726 118.700 -0.230 0.000 2.188 294 N HA -0.024 4.717 4.740 0.002 0.000 0.184 294 N C 2.131 177.557 175.510 -0.140 0.000 1.018 294 N CA 0.920 53.868 53.050 -0.171 0.000 0.858 294 N CB -0.207 38.215 38.487 -0.108 0.000 0.989 294 N HN 0.424 nan 8.380 nan 0.000 0.426 295 R N -0.396 120.044 120.500 -0.100 0.000 2.115 295 R HA -0.002 4.339 4.340 0.002 0.000 0.230 295 R C 1.994 178.212 176.300 -0.138 0.000 1.111 295 R CA 0.889 56.942 56.100 -0.078 0.000 0.976 295 R CB -0.315 29.985 30.300 0.001 0.000 0.870 295 R HN 0.104 nan 8.270 nan 0.000 0.445 296 V N 1.553 121.391 119.914 -0.126 0.000 2.255 296 V HA -0.278 3.843 4.120 0.002 0.000 0.247 296 V C 2.061 178.007 176.094 -0.246 0.000 1.051 296 V CA 1.954 64.179 62.300 -0.126 0.000 1.018 296 V CB -0.398 31.433 31.823 0.013 0.000 0.641 296 V HN 0.378 nan 8.190 nan 0.000 0.445 297 E N -0.230 119.777 120.200 -0.321 0.000 2.072 297 E HA -0.157 4.194 4.350 0.002 0.000 0.191 297 E C 2.263 178.677 176.600 -0.311 0.000 0.985 297 E CA 1.152 57.249 56.400 -0.505 0.000 0.801 297 E CB -0.192 29.259 29.700 -0.415 0.000 0.750 297 E HN 0.502 nan 8.360 nan 0.000 0.452 298 L N 0.592 121.688 121.223 -0.211 0.000 2.046 298 L HA -0.195 4.146 4.340 0.002 0.000 0.208 298 L C 2.587 179.355 176.870 -0.171 0.000 1.077 298 L CA 0.534 55.284 54.840 -0.151 0.000 0.747 298 L CB -0.369 41.627 42.059 -0.105 0.000 0.896 298 L HN 0.187 nan 8.230 nan 0.000 0.432 299 L N 0.248 121.328 121.223 -0.238 0.000 2.027 299 L HA -0.103 4.238 4.340 0.002 0.000 0.206 299 L C 2.660 179.383 176.870 -0.245 0.000 1.074 299 L CA 1.978 56.622 54.840 -0.327 0.000 0.745 299 L CB -0.827 40.883 42.059 -0.582 0.000 0.898 299 L HN 0.135 nan 8.230 nan 0.000 0.433 300 A N -0.350 122.348 122.820 -0.203 0.000 1.917 300 A HA -0.314 4.007 4.320 0.002 0.000 0.219 300 A C 2.382 179.941 177.584 -0.043 0.000 1.182 300 A CA 2.216 54.198 52.037 -0.092 0.000 0.633 300 A CB -0.689 18.302 19.000 -0.015 0.000 0.819 300 A HN 0.478 nan 8.150 nan 0.000 0.448 301 K N 0.122 120.480 120.400 -0.070 0.000 2.026 301 K HA -0.123 4.198 4.320 0.002 0.000 0.208 301 K C 1.939 178.524 176.600 -0.027 0.000 1.048 301 K CA 2.038 58.306 56.287 -0.030 0.000 0.929 301 K CB -0.237 32.235 32.500 -0.046 0.000 0.713 301 K HN 0.496 nan 8.250 nan 0.000 0.439 302 K N 0.337 120.703 120.400 -0.056 0.000 2.026 302 K HA -0.087 4.234 4.320 0.002 0.000 0.208 302 K C 2.149 178.742 176.600 -0.011 0.000 1.048 302 K CA 1.867 58.129 56.287 -0.042 0.000 0.929 302 K CB -0.382 32.075 32.500 -0.072 0.000 0.713 302 K HN 0.423 nan 8.250 nan 0.000 0.439 303 I N -1.507 119.052 120.570 -0.020 0.000 2.439 303 I HA -0.125 4.046 4.170 0.002 0.000 0.251 303 I C 1.791 177.987 176.117 0.130 0.000 1.139 303 I CA 1.152 62.506 61.300 0.089 0.000 1.438 303 I CB -0.687 37.301 38.000 -0.020 0.000 1.085 303 I HN -0.098 nan 8.210 nan 0.000 0.427 304 T N 1.420 116.012 114.554 0.062 0.000 2.684 304 T HA -0.173 4.178 4.350 0.002 0.000 0.267 304 T C 1.514 176.230 174.700 0.026 0.000 1.036 304 T CA 2.118 64.251 62.100 0.055 0.000 1.148 304 T CB -0.425 68.474 68.868 0.051 0.000 0.863 304 T HN 0.440 nan 8.240 nan 0.000 0.436 305 D N 1.007 121.417 120.400 0.017 0.000 2.178 305 D HA -0.004 4.637 4.640 0.002 0.000 0.201 305 D C 2.043 178.334 176.300 -0.015 0.000 0.980 305 D CA 0.653 54.655 54.000 0.003 0.000 0.842 305 D CB -0.328 40.476 40.800 0.005 0.000 0.948 305 D HN 0.332 nan 8.370 nan 0.000 0.472 306 L N -0.724 120.490 121.223 -0.015 0.000 2.275 306 L HA 0.026 4.366 4.340 0.002 0.000 0.215 306 L C 1.663 178.416 176.870 -0.195 0.000 1.119 306 L CA 1.020 55.815 54.840 -0.074 0.000 0.790 306 L CB -0.095 41.947 42.059 -0.029 0.000 0.919 306 L HN 0.214 nan 8.230 nan 0.000 0.443 307 G N -2.419 106.286 108.800 -0.159 0.000 2.183 307 G HA2 -0.224 3.737 3.960 0.002 0.000 0.168 307 G HA3 -0.224 3.737 3.960 0.002 0.000 0.168 307 G C -0.185 174.616 174.900 -0.164 0.000 1.008 307 G CA -0.750 44.251 45.100 -0.165 0.000 0.677 307 G HN 0.084 nan 8.290 nan 0.000 0.498 308 Y N 2.448 122.757 120.300 0.015 0.000 2.359 308 Y HA 0.461 5.012 4.550 0.002 0.000 0.330 308 Y C 1.345 177.250 175.900 0.008 0.000 1.143 308 Y CA -0.094 58.027 58.100 0.034 0.000 1.318 308 Y CB 1.141 39.622 38.460 0.034 0.000 1.234 308 Y HN 0.333 nan 8.280 nan 0.000 0.522 309 S N 3.368 119.171 115.700 0.173 0.000 2.499 309 S HA 0.628 5.099 4.470 0.002 0.000 0.275 309 S C -0.282 174.320 174.600 0.004 0.000 1.257 309 S CA -0.649 57.575 58.200 0.041 0.000 1.050 309 S CB -0.168 63.033 63.200 0.002 0.000 0.937 309 S HN 0.860 nan 8.310 nan 0.000 0.490 310 C N 1.982 121.222 119.300 -0.101 0.000 3.312 310 C HA 0.826 5.287 4.460 0.002 0.000 0.332 310 C C -1.684 173.163 174.990 -0.238 0.000 1.340 310 C CA -1.100 57.834 59.018 -0.140 0.000 1.265 310 C CB -0.350 27.381 27.740 -0.014 0.000 1.563 310 C HN 0.813 nan 8.230 nan 0.000 0.471 311 Y N 0.203 120.507 120.300 0.007 0.000 2.621 311 Y HA 0.794 5.345 4.550 0.001 0.000 0.334 311 Y C 0.060 175.936 175.900 -0.040 0.000 1.074 311 Y CA -0.801 57.262 58.100 -0.061 0.000 1.149 311 Y CB 0.989 39.382 38.460 -0.111 0.000 1.302 311 Y HN 0.894 nan 8.280 nan 0.000 0.501 312 Y N -1.631 118.725 120.300 0.094 0.000 2.570 312 Y HA 0.814 5.365 4.550 0.002 0.000 0.345 312 Y C -0.757 175.108 175.900 -0.059 0.000 1.014 312 Y CA -1.509 56.584 58.100 -0.012 0.000 1.063 312 Y CB 2.043 40.504 38.460 0.002 0.000 1.272 312 Y HN 0.440 nan 8.280 nan 0.000 0.477 313 S N 1.753 117.519 115.700 0.110 0.000 2.603 313 S HA 0.664 5.135 4.470 0.002 0.000 0.274 313 S C -1.749 172.908 174.600 0.096 0.000 1.168 313 S CA -0.484 57.704 58.200 -0.021 0.000 0.963 313 S CB 0.331 63.503 63.200 -0.046 0.000 1.078 313 S HN 1.170 nan 8.310 nan 0.000 0.477 314 H N 1.045 120.189 119.070 0.123 0.000 2.966 314 H HA 0.787 5.345 4.556 0.002 0.000 0.330 314 H C 0.517 175.884 175.328 0.065 0.000 1.292 314 H CA -0.319 55.786 56.048 0.096 0.000 1.127 314 H CB 0.853 30.674 29.762 0.097 0.000 1.863 314 H HN 0.444 nan 8.280 nan 0.000 0.543 315 A N 0.092 123.098 122.820 0.310 0.000 2.168 315 A HA 0.007 4.328 4.320 0.002 0.000 0.215 315 A C 1.510 179.210 177.584 0.193 0.000 1.152 315 A CA 0.471 52.614 52.037 0.177 0.000 0.716 315 A CB -0.452 18.614 19.000 0.111 0.000 0.794 315 A HN 0.601 nan 8.150 nan 0.000 0.465 316 R N -1.036 119.689 120.500 0.375 0.000 2.310 316 R HA 0.234 4.575 4.340 0.002 0.000 0.202 316 R C 0.025 176.449 176.300 0.206 0.000 0.933 316 R CA -0.014 56.239 56.100 0.256 0.000 1.054 316 R CB -0.188 30.234 30.300 0.204 0.000 0.985 316 R HN 0.482 nan 8.270 nan 0.000 0.489 317 M N 1.271 120.934 119.600 0.105 0.000 2.241 317 M HA 0.119 4.600 4.480 0.002 0.000 0.335 317 M C 0.276 176.559 176.300 -0.028 0.000 1.122 317 M CA 0.265 55.539 55.300 -0.044 0.000 1.164 317 M CB 0.786 33.257 32.600 -0.214 0.000 1.459 317 M HN -0.217 nan 8.290 nan 0.000 0.461 318 K N 1.366 121.739 120.400 -0.044 0.000 2.355 318 K HA -0.045 4.276 4.320 0.002 0.000 0.270 318 K C 0.883 177.431 176.600 -0.088 0.000 1.003 318 K CA -0.402 55.851 56.287 -0.058 0.000 0.957 318 K CB 0.473 32.936 32.500 -0.061 0.000 0.939 318 K HN 0.560 nan 8.250 nan 0.000 0.482 319 Q N 2.017 121.755 119.800 -0.104 0.000 2.112 319 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 319 Q C 1.561 177.473 176.000 -0.146 0.000 0.987 319 Q CA 2.080 57.809 55.803 -0.123 0.000 0.858 319 Q CB 0.100 28.747 28.738 -0.153 0.000 0.905 319 Q HN 0.546 nan 8.270 nan 0.000 0.420 320 Q N 0.168 119.848 119.800 -0.200 0.000 2.167 320 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 320 Q C 1.845 177.780 176.000 -0.110 0.000 0.970 320 Q CA 1.411 57.102 55.803 -0.188 0.000 0.855 320 Q CB -0.033 28.562 28.738 -0.239 0.000 0.911 320 Q HN 0.484 nan 8.270 nan 0.000 0.438 321 E N 0.195 120.328 120.200 -0.111 0.000 2.106 321 E HA -0.122 4.229 4.350 0.002 0.000 0.192 321 E C 1.983 178.508 176.600 -0.126 0.000 0.984 321 E CA 0.670 56.997 56.400 -0.121 0.000 0.806 321 E CB -0.074 29.547 29.700 -0.133 0.000 0.750 321 E HN 0.283 nan 8.360 nan 0.000 0.458 322 R N 0.782 121.220 120.500 -0.103 0.000 2.092 322 R HA -0.052 4.288 4.340 0.002 0.000 0.231 322 R C 1.960 178.265 176.300 0.009 0.000 1.119 322 R CA 0.969 57.028 56.100 -0.068 0.000 0.970 322 R CB -0.227 30.039 30.300 -0.057 0.000 0.864 322 R HN 0.149 nan 8.270 nan 0.000 0.440 323 N N 1.181 119.893 118.700 0.019 0.000 2.142 323 N HA -0.163 4.578 4.740 0.002 0.000 0.186 323 N C 1.575 177.211 175.510 0.211 0.000 1.023 323 N CA 1.098 54.230 53.050 0.137 0.000 0.852 323 N CB -0.191 38.344 38.487 0.079 0.000 0.998 323 N HN 0.211 nan 8.380 nan 0.000 0.424 324 K N 0.918 121.343 120.400 0.042 0.000 2.032 324 K HA -0.079 4.242 4.320 0.002 0.000 0.209 324 K C 1.773 178.340 176.600 -0.056 0.000 1.048 324 K CA 1.008 57.280 56.287 -0.025 0.000 0.927 324 K CB -0.006 32.430 32.500 -0.107 0.000 0.712 324 K HN -0.088 nan 8.250 nan 0.000 0.441 325 V N 0.978 120.827 119.914 -0.109 0.000 2.358 325 V HA -0.222 3.899 4.120 0.002 0.000 0.246 325 V C 2.015 178.151 176.094 0.070 0.000 1.047 325 V CA 1.853 64.041 62.300 -0.187 0.000 1.035 325 V CB -0.636 31.068 31.823 -0.197 0.000 0.658 325 V HN 0.354 nan 8.190 nan 0.000 0.452 326 F N 1.072 121.041 119.950 0.031 0.000 2.091 326 F HA -0.258 4.270 4.527 0.001 0.000 0.299 326 F C 2.323 178.178 175.800 0.091 0.000 1.103 326 F CA 2.396 60.448 58.000 0.087 0.000 1.228 326 F CB -0.546 38.477 39.000 0.039 0.000 0.984 326 F HN 0.247 nan 8.300 nan 0.000 0.477 327 H N -0.113 118.925 119.070 -0.053 0.000 2.326 327 H HA -0.084 4.473 4.556 0.001 0.000 0.301 327 H C 2.194 177.444 175.328 -0.131 0.000 1.081 327 H CA 2.150 58.101 56.048 -0.161 0.000 1.334 327 H CB -0.261 29.485 29.762 -0.027 0.000 1.385 327 H HN 0.392 nan 8.280 nan 0.000 0.504 328 E N -0.583 119.664 120.200 0.079 0.000 2.150 328 E HA -0.150 4.201 4.350 0.002 0.000 0.193 328 E C 1.575 178.315 176.600 0.233 0.000 0.985 328 E CA 0.666 57.133 56.400 0.113 0.000 0.814 328 E CB -0.054 29.670 29.700 0.040 0.000 0.752 328 E HN 0.361 nan 8.360 nan 0.000 0.466 329 F N 1.826 121.829 119.950 0.089 0.000 2.128 329 F HA -0.055 4.473 4.527 0.002 0.000 0.295 329 F C 2.379 178.128 175.800 -0.085 0.000 1.100 329 F CA 1.309 59.360 58.000 0.085 0.000 1.260 329 F CB -0.043 39.017 39.000 0.100 0.000 1.009 329 F HN -0.252 nan 8.300 nan 0.000 0.476 330 R N 0.211 120.521 120.500 -0.317 0.000 2.120 330 R HA -0.180 4.161 4.340 0.002 0.000 0.234 330 R C 2.175 178.280 176.300 -0.325 0.000 1.123 330 R CA 1.707 57.528 56.100 -0.465 0.000 0.975 330 R CB -0.345 29.549 30.300 -0.676 0.000 0.866 330 R HN 0.441 nan 8.270 nan 0.000 0.446 331 Q N -1.033 118.641 119.800 -0.210 0.000 2.364 331 Q HA -0.020 4.321 4.340 0.002 0.000 0.207 331 Q C 0.668 176.591 176.000 -0.129 0.000 0.970 331 Q CA 0.920 56.647 55.803 -0.127 0.000 0.888 331 Q CB 0.392 29.102 28.738 -0.047 0.000 0.951 331 Q HN 0.682 nan 8.270 nan 0.000 0.469 332 G N 0.891 109.583 108.800 -0.179 0.000 2.142 332 G HA2 -0.259 3.702 3.960 0.002 0.000 0.225 332 G HA3 -0.259 3.702 3.960 0.002 0.000 0.225 332 G C 0.522 175.371 174.900 -0.085 0.000 1.015 332 G CA 0.354 45.342 45.100 -0.186 0.000 0.716 332 G HN 0.248 nan 8.290 nan 0.000 0.508 333 K N -0.795 119.601 120.400 -0.008 0.000 2.217 333 K HA 0.220 4.541 4.320 0.002 0.000 0.202 333 K C 1.403 177.986 176.600 -0.030 0.000 1.051 333 K CA 1.650 57.961 56.287 0.039 0.000 0.952 333 K CB 0.141 32.743 32.500 0.170 0.000 0.736 333 K HN 0.979 nan 8.250 nan 0.000 0.453 334 V N -2.585 117.288 119.914 -0.067 0.000 3.102 334 V HA 0.344 4.465 4.120 0.002 0.000 0.312 334 V C 0.708 176.811 176.094 0.014 0.000 1.135 334 V CA -1.113 61.116 62.300 -0.118 0.000 1.022 334 V CB 2.094 33.665 31.823 -0.421 0.000 1.056 334 V HN -0.006 nan 8.190 nan 0.000 0.436 335 R N 0.314 120.849 120.500 0.059 0.000 2.100 335 R HA 0.193 4.533 4.340 0.002 0.000 0.220 335 R C 0.254 176.725 176.300 0.285 0.000 1.091 335 R CA 1.303 57.469 56.100 0.109 0.000 0.986 335 R CB 0.185 30.547 30.300 0.103 0.000 0.888 335 R HN 0.848 nan 8.270 nan 0.000 0.444 336 T N 1.362 116.090 114.554 0.289 0.000 2.861 336 T HA 0.404 4.755 4.350 0.002 0.000 0.287 336 T C -1.545 173.136 174.700 -0.031 0.000 1.003 336 T CA -0.621 61.619 62.100 0.234 0.000 0.977 336 T CB 2.032 71.011 68.868 0.186 0.000 0.996 336 T HN 0.096 nan 8.240 nan 0.000 0.448 337 L N 4.405 125.407 121.223 -0.368 0.000 2.325 337 L HA 0.694 5.035 4.340 0.002 0.000 0.281 337 L C -1.023 175.651 176.870 -0.327 0.000 1.004 337 L CA -0.546 53.941 54.840 -0.589 0.000 0.823 337 L CB 1.175 42.457 42.059 -1.294 0.000 1.236 337 L HN 0.441 nan 8.230 nan 0.000 0.415 338 V N 5.012 124.819 119.914 -0.179 0.000 2.407 338 V HA 0.600 4.721 4.120 0.002 0.000 0.278 338 V C 0.261 176.311 176.094 -0.072 0.000 1.037 338 V CA -0.252 61.962 62.300 -0.144 0.000 0.900 338 V CB 0.719 32.480 31.823 -0.104 0.000 0.983 338 V HN 1.052 nan 8.190 nan 0.000 0.459 339 C N 2.402 121.642 119.300 -0.100 0.000 3.323 339 C HA 0.728 5.189 4.460 0.002 0.000 0.324 339 C C 1.269 176.354 174.990 0.158 0.000 1.428 339 C CA 0.096 59.134 59.018 0.033 0.000 1.368 339 C CB 1.348 29.085 27.740 -0.005 0.000 1.731 339 C HN 0.814 nan 8.230 nan 0.000 0.455 340 S N -0.374 115.458 115.700 0.220 0.000 2.502 340 S HA 0.413 4.884 4.470 0.002 0.000 0.215 340 S C -0.143 174.617 174.600 0.267 0.000 1.009 340 S CA 0.736 59.075 58.200 0.232 0.000 0.908 340 S CB -0.668 62.630 63.200 0.164 0.000 0.801 340 S HN 1.151 nan 8.310 nan 0.000 0.505 341 D N -0.642 119.933 120.400 0.293 0.000 2.764 341 D HA 0.438 5.079 4.640 0.002 0.000 0.293 341 D C -1.404 175.047 176.300 0.251 0.000 1.287 341 D CA -0.895 53.263 54.000 0.263 0.000 0.768 341 D CB 0.207 41.086 40.800 0.132 0.000 1.288 341 D HN 0.112 nan 8.370 nan 0.000 0.426 342 L N 0.465 121.811 121.223 0.206 0.000 2.331 342 L HA 0.450 4.791 4.340 0.002 0.000 0.275 342 L C 1.052 177.952 176.870 0.049 0.000 1.022 342 L CA -1.121 53.808 54.840 0.147 0.000 0.812 342 L CB 1.491 43.656 42.059 0.176 0.000 1.257 342 L HN 0.447 nan 8.230 nan 0.000 0.435 343 L N 0.345 121.562 121.223 -0.010 0.000 2.141 343 L HA -0.047 4.294 4.340 0.002 0.000 0.209 343 L C 1.360 178.160 176.870 -0.117 0.000 1.094 343 L CA 0.869 55.652 54.840 -0.095 0.000 0.763 343 L CB -0.620 41.313 42.059 -0.209 0.000 0.908 343 L HN 0.819 nan 8.230 nan 0.000 0.437 344 T N -2.227 112.263 114.554 -0.106 0.000 2.824 344 T HA 0.174 4.525 4.350 0.002 0.000 0.277 344 T C 0.330 175.011 174.700 -0.031 0.000 0.975 344 T CA -0.777 61.278 62.100 -0.074 0.000 0.966 344 T CB 1.459 70.308 68.868 -0.032 0.000 1.054 344 T HN 0.045 nan 8.240 nan 0.000 0.533 345 R N 0.727 121.209 120.500 -0.031 0.000 2.287 345 R HA 0.481 4.822 4.340 0.002 0.000 0.327 345 R C 0.652 176.944 176.300 -0.014 0.000 1.109 345 R CA 0.533 56.599 56.100 -0.056 0.000 1.013 345 R CB -0.488 29.774 30.300 -0.062 0.000 1.126 345 R HN 1.203 nan 8.270 nan 0.000 0.503 346 G N 3.540 112.346 108.800 0.010 0.000 2.819 346 G HA2 -0.261 3.700 3.960 0.002 0.000 0.682 346 G HA3 -0.261 3.700 3.960 0.002 0.000 0.682 346 G C -0.229 174.729 174.900 0.098 0.000 1.481 346 G CA -0.769 44.371 45.100 0.066 0.000 0.904 346 G HN 0.619 nan 8.290 nan 0.000 0.563 347 I N 1.007 121.656 120.570 0.132 0.000 2.471 347 I HA 0.291 4.462 4.170 0.002 0.000 0.286 347 I C 0.695 176.862 176.117 0.084 0.000 1.079 347 I CA 0.666 62.054 61.300 0.146 0.000 1.398 347 I CB 0.952 39.052 38.000 0.168 0.000 1.403 347 I HN 0.660 nan 8.210 nan 0.000 0.530 348 D N 5.628 126.088 120.400 0.099 0.000 2.720 348 D HA 0.272 4.913 4.640 0.002 0.000 0.285 348 D C -0.233 176.093 176.300 0.043 0.000 1.359 348 D CA -0.247 53.778 54.000 0.041 0.000 0.818 348 D CB 0.045 40.867 40.800 0.036 0.000 1.108 348 D HN 0.258 nan 8.370 nan 0.000 0.474 349 I N 1.571 122.171 120.570 0.050 0.000 2.312 349 I HA 0.111 4.282 4.170 0.002 0.000 0.291 349 I C 1.253 177.317 176.117 -0.087 0.000 1.031 349 I CA -0.441 60.844 61.300 -0.024 0.000 1.293 349 I CB 1.554 39.552 38.000 -0.003 0.000 1.403 349 I HN 0.044 nan 8.210 nan 0.000 0.484 350 Q N 4.443 124.172 119.800 -0.119 0.000 2.170 350 Q HA -0.176 4.165 4.340 0.002 0.000 0.203 350 Q C 2.104 178.039 176.000 -0.108 0.000 0.976 350 Q CA 1.711 57.426 55.803 -0.147 0.000 0.858 350 Q CB 0.003 28.675 28.738 -0.109 0.000 0.907 350 Q HN 0.895 nan 8.270 nan 0.000 0.433 351 A N 0.414 123.173 122.820 -0.101 0.000 2.167 351 A HA 0.043 4.364 4.320 0.002 0.000 0.214 351 A C 0.871 178.441 177.584 -0.023 0.000 1.151 351 A CA 0.110 52.103 52.037 -0.073 0.000 0.735 351 A CB 0.194 19.112 19.000 -0.136 0.000 0.802 351 A HN 0.108 nan 8.150 nan 0.000 0.467 352 V N 2.926 122.841 119.914 0.001 0.000 2.397 352 V HA 0.029 4.150 4.120 0.002 0.000 0.262 352 V C 0.848 177.045 176.094 0.171 0.000 1.047 352 V CA 0.392 62.746 62.300 0.089 0.000 1.003 352 V CB -0.026 31.881 31.823 0.141 0.000 1.037 352 V HN 0.783 nan 8.190 nan 0.000 0.480 353 N N 4.018 122.820 118.700 0.171 0.000 2.205 353 N HA 0.070 4.811 4.740 0.002 0.000 0.201 353 N C -0.364 175.252 175.510 0.177 0.000 1.128 353 N CA 0.032 53.218 53.050 0.227 0.000 0.867 353 N CB 1.071 39.694 38.487 0.227 0.000 0.996 353 N HN 0.385 nan 8.380 nan 0.000 0.503 354 V N 0.998 120.976 119.914 0.108 0.000 2.623 354 V HA 0.473 4.594 4.120 0.002 0.000 0.304 354 V C -0.927 175.213 176.094 0.077 0.000 1.054 354 V CA -0.859 61.463 62.300 0.036 0.000 0.882 354 V CB 2.283 34.059 31.823 -0.078 0.000 1.002 354 V HN -0.102 nan 8.190 nan 0.000 0.424 355 V N 5.647 125.622 119.914 0.102 0.000 2.531 355 V HA 0.572 4.693 4.120 0.002 0.000 0.301 355 V C -0.701 175.498 176.094 0.175 0.000 1.034 355 V CA -0.541 61.843 62.300 0.140 0.000 0.865 355 V CB 2.082 34.019 31.823 0.191 0.000 0.995 355 V HN 0.615 nan 8.190 nan 0.000 0.424 356 I N 3.740 124.428 120.570 0.197 0.000 2.389 356 I HA 0.411 4.582 4.170 0.002 0.000 0.288 356 I C -0.117 176.192 176.117 0.320 0.000 0.999 356 I CA -0.680 60.768 61.300 0.247 0.000 1.129 356 I CB 1.807 39.963 38.000 0.261 0.000 1.288 356 I HN 0.537 nan 8.210 nan 0.000 0.444 357 N N 5.502 124.407 118.700 0.343 0.000 2.555 357 N HA 0.088 4.829 4.740 0.002 0.000 0.244 357 N C 0.822 176.536 175.510 0.340 0.000 1.114 357 N CA -0.069 53.205 53.050 0.374 0.000 0.963 357 N CB 0.586 39.294 38.487 0.368 0.000 1.276 357 N HN 0.495 nan 8.380 nan 0.000 0.510 358 F N 1.395 121.447 119.950 0.171 0.000 2.134 358 F HA -0.077 4.451 4.527 0.002 0.000 0.299 358 F C 0.230 176.097 175.800 0.111 0.000 1.097 358 F CA 1.054 59.115 58.000 0.101 0.000 1.264 358 F CB 0.470 39.496 39.000 0.044 0.000 1.001 358 F HN 0.226 nan 8.300 nan 0.000 0.479 359 D N -0.287 120.300 120.400 0.311 0.000 2.278 359 D HA 0.118 4.759 4.640 0.002 0.000 0.245 359 D C -1.039 175.410 176.300 0.248 0.000 1.052 359 D CA -0.409 53.717 54.000 0.210 0.000 0.834 359 D CB 1.148 42.069 40.800 0.201 0.000 1.194 359 D HN -0.111 nan 8.370 nan 0.000 0.481 360 F N 4.115 124.110 119.950 0.075 0.000 2.484 360 F HA 0.236 4.764 4.527 0.002 0.000 0.360 360 F C -1.865 173.986 175.800 0.084 0.000 1.101 360 F CA -1.716 56.342 58.000 0.097 0.000 1.251 360 F CB 0.593 39.631 39.000 0.063 0.000 1.132 360 F HN 0.129 nan 8.300 nan 0.000 0.570 361 P HA 0.102 nan 4.420 nan 0.000 0.274 361 P C -0.475 176.667 177.300 -0.264 0.000 1.246 361 P CA -0.183 62.745 63.100 -0.286 0.000 0.795 361 P CB 1.011 32.527 31.700 -0.306 0.000 1.006 362 K N -0.558 119.772 120.400 -0.116 0.000 2.211 362 K HA 0.081 4.402 4.320 0.002 0.000 0.201 362 K C 1.034 177.595 176.600 -0.065 0.000 1.052 362 K CA 1.044 57.304 56.287 -0.045 0.000 0.973 362 K CB -0.542 31.952 32.500 -0.010 0.000 0.766 362 K HN 0.688 nan 8.250 nan 0.000 0.466 363 T N -3.903 110.589 114.554 -0.103 0.000 2.924 363 T HA 0.648 4.998 4.350 0.002 0.000 0.291 363 T C 1.031 175.662 174.700 -0.115 0.000 1.045 363 T CA -0.459 61.586 62.100 -0.092 0.000 1.015 363 T CB 1.988 70.808 68.868 -0.080 0.000 1.103 363 T HN -0.072 nan 8.240 nan 0.000 0.496 364 A N 0.421 123.184 122.820 -0.095 0.000 1.933 364 A HA -0.027 4.294 4.320 0.002 0.000 0.218 364 A C 2.174 179.702 177.584 -0.092 0.000 1.175 364 A CA 1.820 53.808 52.037 -0.081 0.000 0.628 364 A CB -1.047 17.910 19.000 -0.073 0.000 0.814 364 A HN 1.041 nan 8.150 nan 0.000 0.444 365 E N -0.563 119.542 120.200 -0.158 0.000 2.058 365 E HA -0.182 4.169 4.350 0.002 0.000 0.194 365 E C 1.906 178.213 176.600 -0.488 0.000 0.997 365 E CA 1.804 58.011 56.400 -0.322 0.000 0.801 365 E CB -0.206 29.327 29.700 -0.278 0.000 0.746 365 E HN 0.517 nan 8.360 nan 0.000 0.450 366 T N -0.105 114.274 114.554 -0.292 0.000 2.777 366 T HA -0.169 4.182 4.350 0.002 0.000 0.266 366 T C 1.436 176.010 174.700 -0.209 0.000 1.040 366 T CA 1.296 63.254 62.100 -0.236 0.000 1.141 366 T CB -0.552 68.217 68.868 -0.164 0.000 0.868 366 T HN 0.331 nan 8.240 nan 0.000 0.444 367 Y N 1.487 121.615 120.300 -0.287 0.000 2.081 367 Y HA -0.178 4.373 4.550 0.002 0.000 0.280 367 Y C 2.172 177.978 175.900 -0.157 0.000 1.163 367 Y CA 1.167 59.113 58.100 -0.256 0.000 1.135 367 Y CB -0.493 37.815 38.460 -0.252 0.000 0.970 367 Y HN 0.081 nan 8.280 nan 0.000 0.498 368 L N -0.131 121.106 121.223 0.024 0.000 2.083 368 L HA -0.239 4.102 4.340 0.002 0.000 0.209 368 L C 2.263 179.160 176.870 0.045 0.000 1.083 368 L CA 2.081 56.943 54.840 0.035 0.000 0.752 368 L CB -0.895 41.194 42.059 0.049 0.000 0.899 368 L HN 0.372 nan 8.230 nan 0.000 0.433 369 H N -1.586 117.430 119.070 -0.090 0.000 2.423 369 H HA -0.065 4.492 4.556 0.002 0.000 0.297 369 H C 2.209 177.434 175.328 -0.170 0.000 1.075 369 H CA 0.827 56.817 56.048 -0.096 0.000 1.342 369 H CB 0.229 29.939 29.762 -0.087 0.000 1.395 369 H HN 0.321 nan 8.280 nan 0.000 0.530 370 R N 0.005 120.369 120.500 -0.227 0.000 2.062 370 R HA -0.029 4.312 4.340 0.002 0.000 0.226 370 R C 1.508 177.705 176.300 -0.171 0.000 1.125 370 R CA 0.878 56.670 56.100 -0.513 0.000 0.966 370 R CB 0.346 30.037 30.300 -1.016 0.000 0.861 370 R HN 0.237 nan 8.270 nan 0.000 0.433 371 I N -0.656 119.772 120.570 -0.238 0.000 3.708 371 I HA 0.139 4.310 4.170 0.002 0.000 0.302 371 I C 1.349 177.462 176.117 -0.007 0.000 1.255 371 I CA 0.302 61.511 61.300 -0.152 0.000 1.362 371 I CB -0.710 37.011 38.000 -0.466 0.000 1.100 371 I HN 0.002 nan 8.210 nan 0.000 0.434 372 G N 2.212 111.021 108.800 0.015 0.000 2.528 372 G HA2 0.554 4.515 3.960 0.002 0.000 0.289 372 G HA3 0.554 4.515 3.960 0.002 0.000 0.289 372 G C -0.034 174.929 174.900 0.105 0.000 1.192 372 G CA -0.341 44.811 45.100 0.086 0.000 0.921 372 G HN 0.358 nan 8.290 nan 0.000 0.512 373 R N -1.678 118.899 120.500 0.129 0.000 2.817 373 R HA 0.641 4.981 4.340 0.002 0.000 0.268 373 R C -0.051 176.327 176.300 0.130 0.000 1.027 373 R CA -0.679 55.488 56.100 0.112 0.000 0.928 373 R CB 1.096 31.458 30.300 0.104 0.000 1.228 373 R HN 0.308 nan 8.270 nan 0.000 0.469 374 S N -0.933 114.807 115.700 0.066 0.000 2.468 374 S HA 0.262 4.733 4.470 0.002 0.000 0.226 374 S C 0.630 175.190 174.600 -0.067 0.000 1.051 374 S CA 0.609 58.844 58.200 0.059 0.000 0.943 374 S CB 0.444 63.648 63.200 0.007 0.000 0.810 374 S HN 0.703 nan 8.310 nan 0.000 0.509 375 G N -0.109 108.540 108.800 -0.251 0.000 3.262 375 G HA2 0.545 4.506 3.960 0.002 0.000 0.229 375 G HA3 0.545 4.506 3.960 0.002 0.000 0.229 375 G C -1.194 173.333 174.900 -0.621 0.000 1.280 375 G CA -1.065 43.656 45.100 -0.633 0.000 0.951 375 G HN 0.185 nan 8.290 nan 0.000 0.589 376 R N -0.830 119.363 120.500 -0.511 0.000 3.092 376 R HA -0.181 4.160 4.340 0.002 0.000 0.245 376 R C 0.730 176.973 176.300 -0.095 0.000 0.881 376 R CA 0.238 56.193 56.100 -0.241 0.000 0.614 376 R CB -1.710 28.509 30.300 -0.135 0.000 1.128 376 R HN 0.448 nan 8.270 nan 0.000 0.483 377 F N -0.990 118.994 119.950 0.057 0.000 2.333 377 F HA -0.083 4.445 4.527 0.002 0.000 0.300 377 F C 2.603 178.445 175.800 0.070 0.000 1.083 377 F CA 0.696 58.732 58.000 0.061 0.000 1.395 377 F CB 0.128 39.150 39.000 0.037 0.000 1.056 377 F HN 0.499 nan 8.300 nan 0.000 0.529 378 G N -1.488 107.439 108.800 0.212 0.000 2.650 378 G HA2 -0.193 3.768 3.960 0.002 0.000 0.214 378 G HA3 -0.193 3.768 3.960 0.002 0.000 0.214 378 G C 0.241 175.225 174.900 0.140 0.000 1.136 378 G CA -0.048 45.140 45.100 0.147 0.000 0.789 378 G HN 0.313 nan 8.290 nan 0.000 0.536 379 H N 0.176 119.285 119.070 0.065 0.000 3.038 379 H HA 0.271 4.828 4.556 0.002 0.000 0.338 379 H C -0.226 175.141 175.328 0.066 0.000 1.041 379 H CA 0.196 56.276 56.048 0.053 0.000 1.394 379 H CB 0.225 30.014 29.762 0.045 0.000 1.357 379 H HN -0.001 nan 8.280 nan 0.000 0.600 380 L N 4.778 125.665 121.223 -0.560 0.000 2.356 380 L HA 0.601 4.942 4.340 0.002 0.000 0.277 380 L C 0.591 177.109 176.870 -0.587 0.000 0.996 380 L CA -0.306 54.285 54.840 -0.416 0.000 0.822 380 L CB 2.063 44.033 42.059 -0.148 0.000 1.256 380 L HN 0.845 nan 8.230 nan 0.000 0.413 381 G N 2.090 110.701 108.800 -0.316 0.000 2.708 381 G HA2 0.662 4.623 3.960 0.002 0.000 0.289 381 G HA3 0.662 4.623 3.960 0.002 0.000 0.289 381 G C -2.318 172.591 174.900 0.015 0.000 1.416 381 G CA -0.552 44.497 45.100 -0.086 0.000 0.829 381 G HN 0.283 nan 8.290 nan 0.000 0.480 382 L N 0.342 121.587 121.223 0.036 0.000 2.346 382 L HA 0.895 5.236 4.340 0.002 0.000 0.276 382 L C -0.031 176.848 176.870 0.016 0.000 1.006 382 L CA -0.813 54.009 54.840 -0.030 0.000 0.817 382 L CB 1.711 43.644 42.059 -0.209 0.000 1.272 382 L HN 0.977 nan 8.230 nan 0.000 0.421 383 A N 6.139 128.977 122.820 0.029 0.000 2.335 383 A HA 0.791 5.111 4.320 0.002 0.000 0.304 383 A C -1.101 176.572 177.584 0.149 0.000 1.118 383 A CA -0.368 51.728 52.037 0.098 0.000 0.757 383 A CB 0.649 19.711 19.000 0.103 0.000 1.188 383 A HN 0.640 nan 8.150 nan 0.000 0.460 384 I N 2.166 122.850 120.570 0.190 0.000 2.406 384 I HA 0.274 4.445 4.170 0.002 0.000 0.290 384 I C -0.629 175.650 176.117 0.268 0.000 0.999 384 I CA -0.569 60.871 61.300 0.233 0.000 1.124 384 I CB 2.179 40.292 38.000 0.189 0.000 1.289 384 I HN 0.701 nan 8.210 nan 0.000 0.441 385 N N 6.304 125.188 118.700 0.306 0.000 2.424 385 N HA 0.469 5.210 4.740 0.002 0.000 0.271 385 N C -1.293 174.342 175.510 0.209 0.000 0.985 385 N CA -0.643 52.612 53.050 0.342 0.000 0.921 385 N CB 1.461 40.212 38.487 0.440 0.000 1.149 385 N HN 0.297 nan 8.380 nan 0.000 0.492 386 L N 3.656 124.966 121.223 0.145 0.000 2.278 386 L HA 0.354 4.695 4.340 0.002 0.000 0.287 386 L C -0.531 176.312 176.870 -0.045 0.000 1.072 386 L CA -0.066 54.774 54.840 0.000 0.000 0.819 386 L CB 0.285 42.256 42.059 -0.147 0.000 1.176 386 L HN 0.510 nan 8.230 nan 0.000 0.435 387 I N 4.009 124.518 120.570 -0.102 0.000 2.382 387 I HA 0.275 4.446 4.170 0.002 0.000 0.285 387 I C 0.087 175.996 176.117 -0.345 0.000 1.007 387 I CA -0.774 60.407 61.300 -0.197 0.000 1.142 387 I CB 1.232 39.121 38.000 -0.184 0.000 1.289 387 I HN 0.614 nan 8.210 nan 0.000 0.453 388 N N 5.100 123.628 118.700 -0.286 0.000 2.448 388 N HA 0.114 4.855 4.740 0.002 0.000 0.274 388 N C 1.024 176.508 175.510 -0.043 0.000 1.239 388 N CA -0.593 52.248 53.050 -0.348 0.000 0.982 388 N CB 0.628 39.011 38.487 -0.173 0.000 1.199 388 N HN 0.675 nan 8.380 nan 0.000 0.576 389 W N 0.277 121.534 121.300 -0.072 0.000 2.318 389 W HA -0.222 4.439 4.660 0.002 0.000 0.313 389 W C 0.472 176.970 176.519 -0.034 0.000 1.221 389 W CA 1.352 58.775 57.345 0.129 0.000 1.266 389 W CB -0.150 29.389 29.460 0.131 0.000 1.150 389 W HN 0.479 nan 8.180 nan 0.000 0.496 390 N N 0.670 119.364 118.700 -0.009 0.000 2.453 390 N HA -0.137 4.604 4.740 0.002 0.000 0.183 390 N C 0.789 176.225 175.510 -0.124 0.000 1.041 390 N CA 1.430 54.415 53.050 -0.108 0.000 0.900 390 N CB -0.697 37.808 38.487 0.030 0.000 0.961 390 N HN 0.273 nan 8.380 nan 0.000 0.443 391 D N 0.566 120.902 120.400 -0.108 0.000 2.340 391 D HA -0.033 4.608 4.640 0.002 0.000 0.220 391 D C 1.888 178.066 176.300 -0.203 0.000 1.039 391 D CA 0.038 54.001 54.000 -0.063 0.000 0.866 391 D CB 0.154 40.923 40.800 -0.052 0.000 0.913 391 D HN 0.531 nan 8.370 nan 0.000 0.523 392 R N 0.461 120.710 120.500 -0.419 0.000 2.105 392 R HA -0.157 4.184 4.340 0.002 0.000 0.239 392 R C 1.656 177.712 176.300 -0.407 0.000 1.135 392 R CA 1.187 56.970 56.100 -0.529 0.000 0.967 392 R CB -0.852 28.954 30.300 -0.822 0.000 0.861 392 R HN 0.053 nan 8.270 nan 0.000 0.442 393 F N 1.894 121.753 119.950 -0.152 0.000 2.128 393 F HA -0.007 4.521 4.527 0.001 0.000 0.295 393 F C 2.169 177.985 175.800 0.026 0.000 1.100 393 F CA 0.861 58.818 58.000 -0.072 0.000 1.260 393 F CB -0.767 38.183 39.000 -0.083 0.000 1.009 393 F HN 0.012 nan 8.300 nan 0.000 0.476 394 N N 0.540 119.373 118.700 0.222 0.000 2.223 394 N HA -0.130 4.611 4.740 0.002 0.000 0.185 394 N C 1.971 177.649 175.510 0.280 0.000 1.016 394 N CA 0.749 53.942 53.050 0.238 0.000 0.863 394 N CB -0.637 38.014 38.487 0.274 0.000 0.983 394 N HN 0.212 nan 8.380 nan 0.000 0.429 395 L N 0.377 121.680 121.223 0.133 0.000 1.970 395 L HA -0.186 4.154 4.340 0.002 0.000 0.212 395 L C 2.210 179.082 176.870 0.002 0.000 1.071 395 L CA 1.671 56.469 54.840 -0.069 0.000 0.751 395 L CB -1.177 40.633 42.059 -0.416 0.000 0.889 395 L HN 0.183 nan 8.230 nan 0.000 0.432 396 Y N 0.313 120.565 120.300 -0.080 0.000 2.181 396 Y HA -0.275 4.276 4.550 0.002 0.000 0.288 396 Y C 2.698 178.588 175.900 -0.015 0.000 1.146 396 Y CA 2.398 60.469 58.100 -0.049 0.000 1.164 396 Y CB -0.202 38.239 38.460 -0.031 0.000 0.982 396 Y HN 0.309 nan 8.280 nan 0.000 0.515 397 K N 0.374 120.845 120.400 0.117 0.000 2.057 397 K HA -0.172 4.149 4.320 0.002 0.000 0.207 397 K C 1.946 178.497 176.600 -0.081 0.000 1.049 397 K CA 2.025 58.333 56.287 0.035 0.000 0.931 397 K CB -0.345 32.221 32.500 0.110 0.000 0.714 397 K HN 0.477 nan 8.250 nan 0.000 0.440 398 I N 0.975 121.507 120.570 -0.062 0.000 2.353 398 I HA -0.198 3.973 4.170 0.002 0.000 0.248 398 I C 2.106 178.104 176.117 -0.199 0.000 1.119 398 I CA 1.066 62.283 61.300 -0.139 0.000 1.417 398 I CB -0.159 37.727 38.000 -0.190 0.000 1.078 398 I HN 0.275 nan 8.210 nan 0.000 0.421 399 E N 0.389 120.465 120.200 -0.206 0.000 2.058 399 E HA -0.324 4.027 4.350 0.002 0.000 0.194 399 E C 2.086 178.549 176.600 -0.227 0.000 0.997 399 E CA 1.499 57.772 56.400 -0.212 0.000 0.801 399 E CB -0.063 29.508 29.700 -0.215 0.000 0.746 399 E HN 0.415 nan 8.360 nan 0.000 0.450 400 Q N 1.048 120.653 119.800 -0.325 0.000 1.990 400 Q HA -0.187 4.154 4.340 0.002 0.000 0.200 400 Q C 1.827 177.730 176.000 -0.160 0.000 0.980 400 Q CA 1.695 57.319 55.803 -0.298 0.000 0.832 400 Q CB 0.082 28.567 28.738 -0.421 0.000 0.897 400 Q HN 0.212 nan 8.270 nan 0.000 0.427 401 E N -0.244 119.877 120.200 -0.132 0.000 2.160 401 E HA -0.159 4.192 4.350 0.002 0.000 0.195 401 E C 1.760 178.322 176.600 -0.065 0.000 0.991 401 E CA 1.120 57.472 56.400 -0.080 0.000 0.810 401 E CB -0.021 29.639 29.700 -0.067 0.000 0.742 401 E HN 0.411 nan 8.360 nan 0.000 0.466 402 L N -0.552 120.626 121.223 -0.075 0.000 2.567 402 L HA 0.162 4.503 4.340 0.002 0.000 0.225 402 L C 1.119 177.967 176.870 -0.036 0.000 1.119 402 L CA 0.173 54.989 54.840 -0.040 0.000 0.871 402 L CB 0.037 42.080 42.059 -0.025 0.000 1.036 402 L HN 0.202 nan 8.230 nan 0.000 0.459 403 G N 1.342 110.106 108.800 -0.060 0.000 2.314 403 G HA2 -0.271 3.690 3.960 0.002 0.000 0.292 403 G HA3 -0.271 3.690 3.960 0.002 0.000 0.292 403 G C 0.138 175.016 174.900 -0.036 0.000 1.059 403 G CA 0.742 45.812 45.100 -0.051 0.000 0.982 403 G HN 0.314 nan 8.290 nan 0.000 0.505 404 T N -1.330 113.196 114.554 -0.046 0.000 2.887 404 T HA 0.628 4.979 4.350 0.002 0.000 0.292 404 T C -0.538 174.145 174.700 -0.028 0.000 1.087 404 T CA -0.263 61.825 62.100 -0.020 0.000 1.009 404 T CB 1.858 70.733 68.868 0.011 0.000 1.203 404 T HN 0.358 nan 8.240 nan 0.000 0.518 405 E N 1.795 121.995 120.200 -0.001 0.000 2.166 405 E HA 0.548 4.899 4.350 0.002 0.000 0.275 405 E C -1.037 175.585 176.600 0.037 0.000 0.941 405 E CA -0.580 55.828 56.400 0.013 0.000 0.784 405 E CB 0.826 30.539 29.700 0.021 0.000 1.115 405 E HN 0.511 nan 8.360 nan 0.000 0.399 406 I N 4.006 124.619 120.570 0.071 0.000 2.495 406 I HA 0.373 4.544 4.170 0.002 0.000 0.277 406 I C -0.080 176.204 176.117 0.278 0.000 1.045 406 I CA -0.589 60.801 61.300 0.151 0.000 1.135 406 I CB 1.395 39.481 38.000 0.143 0.000 1.241 406 I HN 0.456 nan 8.210 nan 0.000 0.469 407 A N 4.197 127.175 122.820 0.264 0.000 2.286 407 A HA 0.829 5.150 4.320 0.002 0.000 0.286 407 A C 0.512 178.210 177.584 0.190 0.000 1.097 407 A CA -0.429 51.778 52.037 0.284 0.000 0.821 407 A CB 0.748 19.895 19.000 0.245 0.000 1.076 407 A HN 0.760 nan 8.150 nan 0.000 0.490 408 A N 0.938 123.711 122.820 -0.079 0.000 2.520 408 A HA 0.382 4.703 4.320 0.002 0.000 0.245 408 A C 0.433 177.805 177.584 -0.353 0.000 1.072 408 A CA -0.116 51.561 52.037 -0.599 0.000 0.761 408 A CB -0.325 18.460 19.000 -0.359 0.000 1.004 408 A HN 0.998 nan 8.150 nan 0.000 0.499 409 I N 4.635 124.935 120.570 -0.450 0.000 2.683 409 I HA 0.136 4.307 4.170 0.002 0.000 0.286 409 I C -1.486 174.370 176.117 -0.435 0.000 1.175 409 I CA -1.384 59.602 61.300 -0.523 0.000 1.429 409 I CB 0.919 38.721 38.000 -0.329 0.000 1.371 409 I HN 0.557 nan 8.210 nan 0.000 0.569 410 P HA 0.203 nan 4.420 nan 0.000 0.278 410 P C -0.037 177.138 177.300 -0.208 0.000 1.258 410 P CA -0.483 62.445 63.100 -0.286 0.000 0.811 410 P CB 1.108 32.657 31.700 -0.251 0.000 1.063 411 A N 0.598 123.345 122.820 -0.122 0.000 1.933 411 A HA -0.020 4.301 4.320 0.002 0.000 0.218 411 A C 1.244 178.791 177.584 -0.062 0.000 1.175 411 A CA 1.817 53.807 52.037 -0.077 0.000 0.628 411 A CB -0.909 18.063 19.000 -0.047 0.000 0.814 411 A HN 0.641 nan 8.150 nan 0.000 0.444 412 T N -0.724 113.794 114.554 -0.061 0.000 2.886 412 T HA 0.586 4.937 4.350 0.002 0.000 0.292 412 T C -1.009 173.673 174.700 -0.029 0.000 1.012 412 T CA -0.593 61.491 62.100 -0.028 0.000 0.982 412 T CB 0.577 69.446 68.868 0.001 0.000 1.018 412 T HN 0.163 nan 8.240 nan 0.000 0.451 413 I N 3.967 124.545 120.570 0.013 0.000 2.336 413 I HA 0.303 4.474 4.170 0.002 0.000 0.292 413 I C 0.332 176.561 176.117 0.187 0.000 0.991 413 I CA -0.915 60.429 61.300 0.074 0.000 1.227 413 I CB 1.411 39.446 38.000 0.058 0.000 1.366 413 I HN 0.593 nan 8.210 nan 0.000 0.466 414 D N 5.534 126.043 120.400 0.182 0.000 2.417 414 D HA -0.021 4.620 4.640 0.002 0.000 0.250 414 D C 0.853 177.269 176.300 0.193 0.000 1.166 414 D CA 0.249 54.340 54.000 0.152 0.000 0.881 414 D CB 1.190 42.059 40.800 0.116 0.000 1.164 414 D HN 0.353 nan 8.370 nan 0.000 0.467 415 K N 1.244 121.682 120.400 0.064 0.000 2.280 415 K HA -0.123 4.198 4.320 0.002 0.000 0.202 415 K C 2.000 178.482 176.600 -0.196 0.000 1.047 415 K CA 0.947 57.128 56.287 -0.177 0.000 0.942 415 K CB -0.063 32.325 32.500 -0.186 0.000 0.739 415 K HN 0.439 nan 8.250 nan 0.000 0.457 416 S N 0.157 115.826 115.700 -0.052 0.000 2.442 416 S HA -0.107 4.364 4.470 0.002 0.000 0.236 416 S C 1.736 176.336 174.600 0.001 0.000 1.007 416 S CA 0.859 59.038 58.200 -0.034 0.000 0.965 416 S CB -0.422 62.776 63.200 -0.002 0.000 0.773 416 S HN 0.249 nan 8.310 nan 0.000 0.504 417 L N -0.234 121.039 121.223 0.084 0.000 2.376 417 L HA 0.093 4.434 4.340 0.002 0.000 0.219 417 L C 2.016 179.002 176.870 0.193 0.000 1.133 417 L CA 1.158 56.085 54.840 0.144 0.000 0.816 417 L CB -0.410 41.781 42.059 0.219 0.000 0.933 417 L HN 0.757 nan 8.230 nan 0.000 0.449 418 Y N -4.219 116.073 120.300 -0.014 0.000 2.861 418 Y HA 0.437 4.988 4.550 0.002 0.000 0.284 418 Y C -0.188 175.701 175.900 -0.018 0.000 1.006 418 Y CA -0.781 57.302 58.100 -0.030 0.000 1.245 418 Y CB -0.049 38.409 38.460 -0.003 0.000 1.415 418 Y HN -0.251 nan 8.280 nan 0.000 0.586 419 V N 2.673 122.318 119.914 -0.450 0.000 2.384 419 V HA 0.885 5.006 4.120 0.002 0.000 0.287 419 V C 0.207 176.204 176.094 -0.162 0.000 1.020 419 V CA -0.240 61.860 62.300 -0.334 0.000 0.850 419 V CB 0.702 32.260 31.823 -0.441 0.000 0.987 419 V HN 0.488 nan 8.190 nan 0.000 0.436 420 A N 3.656 126.424 122.820 -0.086 0.000 2.392 420 A HA 0.824 5.145 4.320 0.002 0.000 0.283 420 A C 0.244 177.803 177.584 -0.042 0.000 1.197 420 A CA -0.536 51.472 52.037 -0.048 0.000 0.895 420 A CB 0.879 19.873 19.000 -0.011 0.000 1.400 420 A HN 0.624 nan 8.150 nan 0.000 0.461 421 E N 1.573 121.757 120.200 -0.026 0.000 2.304 421 E HA 0.143 4.494 4.350 0.002 0.000 0.212 421 E C -0.517 176.074 176.600 -0.015 0.000 1.185 421 E CA -0.085 56.301 56.400 -0.023 0.000 1.326 421 E CB -0.464 29.225 29.700 -0.019 0.000 1.283 421 E HN 0.401 nan 8.360 nan 0.000 0.440 422 N N 0.000 118.694 118.700 -0.011 0.000 1.763 422 N HA 0.000 4.741 4.740 0.002 0.000 0.220 422 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 422 N CB 0.000 38.497 38.487 0.016 0.000 1.341 422 N HN 0.000 nan 8.380 nan 0.000 0.667