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 2fml_1_B DATA FIRST_RESID 4 DATA SEQUENCE FASKAEEKNY YERQASLAEF LTWYHQQXXX XYEKPSLTVD XVLLCYNKEA DATA SEQUENCE DQLKVLLIQR KGHPFRNSWA LPGGFVNRNE STEDSVLRET KEETGVVISQ DATA SEQUENCE ENIEQLHSFS RPDRDPRGWV VTVSYLAFIG EEPLIAGDDA KEVHWFNLER DATA SEQUENCE HGQHITLSHE DVEITLDLKT AASLGKDTLA FDHSEIIIKA FNRVVDKXEH DATA SEQUENCE EPQVLQVLGK DFTITEARKV FAKFLGVDYR SIDHSNFKKA XTQYFEELGE DATA SEQUENCE XXXXXXRPSK IYQLKT 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.796 175.800 -0.007 0.000 0.967 4 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 4 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 5 A N 0.547 123.475 122.820 0.181 0.000 2.169 5 A HA 0.679 5.000 4.320 0.002 0.000 0.212 5 A C 0.934 178.582 177.584 0.108 0.000 1.153 5 A CA 1.570 53.671 52.037 0.106 0.000 0.756 5 A CB -0.483 18.558 19.000 0.067 0.000 0.813 5 A HN 1.325 nan 8.150 nan 0.000 0.471 6 S N -1.309 114.473 115.700 0.137 0.000 3.047 6 S HA 0.515 4.986 4.470 0.002 0.000 0.308 6 S C 0.613 175.275 174.600 0.104 0.000 1.245 6 S CA 0.167 58.431 58.200 0.106 0.000 1.109 6 S CB -0.136 63.109 63.200 0.075 0.000 1.417 6 S HN -0.039 nan 8.310 nan 0.000 0.555 7 K N -0.025 120.426 120.400 0.084 0.000 2.057 7 K HA 0.371 4.691 4.320 0.002 0.000 0.206 7 K C 0.458 177.108 176.600 0.083 0.000 1.050 7 K CA 1.485 57.827 56.287 0.091 0.000 0.935 7 K CB 0.022 32.572 32.500 0.082 0.000 0.715 7 K HN 0.952 nan 8.250 nan 0.000 0.439 8 A N 0.946 123.801 122.820 0.058 0.000 2.893 8 A HA 0.404 4.725 4.320 0.002 0.000 0.298 8 A C -0.644 176.958 177.584 0.031 0.000 1.227 8 A CA -0.452 51.612 52.037 0.046 0.000 0.845 8 A CB 0.292 19.345 19.000 0.088 0.000 1.430 8 A HN 0.222 nan 8.150 nan 0.000 0.493 9 E N 0.074 120.283 120.200 0.015 0.000 3.354 9 E HA -0.096 4.255 4.350 0.002 0.000 0.312 9 E C 0.702 177.255 176.600 -0.078 0.000 1.160 9 E CA 0.842 57.244 56.400 0.003 0.000 1.739 9 E CB -1.062 28.663 29.700 0.041 0.000 1.851 9 E HN 0.660 nan 8.360 nan 0.000 0.585 10 E N -0.069 119.848 120.200 -0.473 0.000 3.171 10 E HA -0.412 3.938 4.350 0.002 0.000 0.412 10 E C 1.295 177.596 176.600 -0.498 0.000 1.516 10 E CA 2.083 57.954 56.400 -0.882 0.000 1.196 10 E CB -1.413 28.050 29.700 -0.395 0.000 1.522 10 E HN 0.439 nan 8.360 nan 0.000 0.487 11 K N 0.894 121.174 120.400 -0.201 0.000 2.077 11 K HA -0.244 4.077 4.320 0.002 0.000 0.213 11 K C 1.970 178.487 176.600 -0.138 0.000 1.051 11 K CA 2.147 58.363 56.287 -0.118 0.000 0.929 11 K CB -0.355 32.240 32.500 0.158 0.000 0.715 11 K HN 0.303 nan 8.250 nan 0.000 0.451 12 N N -0.137 118.510 118.700 -0.088 0.000 2.084 12 N HA -0.211 4.529 4.740 0.002 0.000 0.190 12 N C 1.895 177.339 175.510 -0.109 0.000 1.030 12 N CA 1.509 54.520 53.050 -0.066 0.000 0.849 12 N CB -0.260 38.215 38.487 -0.020 0.000 1.012 12 N HN 0.318 nan 8.380 nan 0.000 0.423 13 Y N 0.569 120.705 120.300 -0.274 0.000 2.165 13 Y HA -0.269 4.282 4.550 0.002 0.000 0.286 13 Y C 1.876 177.532 175.900 -0.406 0.000 1.155 13 Y CA 1.896 59.803 58.100 -0.321 0.000 1.164 13 Y CB -0.618 37.654 38.460 -0.313 0.000 0.978 13 Y HN 0.118 nan 8.280 nan 0.000 0.513 14 Y N 0.362 120.455 120.300 -0.345 0.000 2.220 14 Y HA -0.152 4.399 4.550 0.001 0.000 0.291 14 Y C 2.437 178.248 175.900 -0.149 0.000 1.129 14 Y CA 1.651 59.557 58.100 -0.323 0.000 1.161 14 Y CB -0.246 37.816 38.460 -0.663 0.000 0.997 14 Y HN 0.180 nan 8.280 nan 0.000 0.522 15 E N -0.139 120.037 120.200 -0.040 0.000 2.106 15 E HA -0.153 4.198 4.350 0.002 0.000 0.192 15 E C 1.896 178.329 176.600 -0.278 0.000 0.984 15 E CA 1.076 57.348 56.400 -0.214 0.000 0.806 15 E CB -0.041 29.599 29.700 -0.100 0.000 0.750 15 E HN 0.489 nan 8.360 nan 0.000 0.458 16 R N -0.546 119.808 120.500 -0.244 0.000 2.316 16 R HA 0.145 4.486 4.340 0.002 0.000 0.201 16 R C 1.780 177.937 176.300 -0.238 0.000 0.888 16 R CA 0.255 56.230 56.100 -0.208 0.000 1.041 16 R CB 0.432 30.648 30.300 -0.141 0.000 1.115 16 R HN 0.086 nan 8.270 nan 0.000 0.559 17 Q N 0.003 119.576 119.800 -0.380 0.000 2.369 17 Q HA 0.321 4.662 4.340 0.002 0.000 0.254 17 Q C 0.267 175.962 176.000 -0.508 0.000 0.858 17 Q CA -0.050 55.500 55.803 -0.421 0.000 0.961 17 Q CB 1.104 29.576 28.738 -0.443 0.000 1.119 17 Q HN 0.100 nan 8.270 nan 0.000 0.538 18 A N 1.635 124.056 122.820 -0.665 0.000 2.313 18 A HA 0.427 4.748 4.320 0.002 0.000 0.261 18 A C 0.429 177.940 177.584 -0.122 0.000 1.090 18 A CA -0.293 51.493 52.037 -0.419 0.000 0.807 18 A CB 0.388 19.213 19.000 -0.290 0.000 1.055 18 A HN 0.265 nan 8.150 nan 0.000 0.492 19 S N 0.126 115.824 115.700 -0.003 0.000 2.584 19 S HA 0.167 4.638 4.470 0.002 0.000 0.270 19 S C 1.094 175.759 174.600 0.108 0.000 1.346 19 S CA 0.110 58.335 58.200 0.042 0.000 1.018 19 S CB 0.335 63.576 63.200 0.067 0.000 0.899 19 S HN 1.113 nan 8.310 nan 0.000 0.542 20 L N 2.427 123.705 121.223 0.091 0.000 1.990 20 L HA -0.049 4.291 4.340 0.002 0.000 0.213 20 L C 2.731 179.733 176.870 0.219 0.000 1.072 20 L CA 2.682 57.612 54.840 0.151 0.000 0.755 20 L CB -1.621 40.492 42.059 0.090 0.000 0.889 20 L HN 0.972 nan 8.230 nan 0.000 0.432 21 A N -1.194 121.720 122.820 0.157 0.000 1.908 21 A HA -0.296 4.025 4.320 0.002 0.000 0.218 21 A C 2.317 180.009 177.584 0.180 0.000 1.181 21 A CA 2.038 54.165 52.037 0.150 0.000 0.627 21 A CB -0.781 18.289 19.000 0.116 0.000 0.818 21 A HN 0.631 nan 8.150 nan 0.000 0.445 22 E N -1.392 118.940 120.200 0.220 0.000 2.077 22 E HA -0.180 4.171 4.350 0.002 0.000 0.193 22 E C 1.757 178.583 176.600 0.377 0.000 0.989 22 E CA 1.184 57.762 56.400 0.295 0.000 0.800 22 E CB -0.247 29.644 29.700 0.318 0.000 0.746 22 E HN 0.676 nan 8.360 nan 0.000 0.452 23 F N 1.148 121.248 119.950 0.249 0.000 2.065 23 F HA -0.268 4.260 4.527 0.002 0.000 0.298 23 F C 1.864 177.801 175.800 0.228 0.000 1.112 23 F CA 1.530 59.684 58.000 0.257 0.000 1.212 23 F CB -0.092 38.992 39.000 0.140 0.000 0.975 23 F HN -0.017 nan 8.300 nan 0.000 0.476 24 L N -0.420 120.745 121.223 -0.097 0.000 2.072 24 L HA -0.186 4.155 4.340 0.002 0.000 0.205 24 L C 2.382 179.095 176.870 -0.262 0.000 1.079 24 L CA 1.584 56.215 54.840 -0.347 0.000 0.752 24 L CB -1.207 40.818 42.059 -0.057 0.000 0.906 24 L HN 0.173 nan 8.230 nan 0.000 0.436 25 T N -0.926 113.619 114.554 -0.014 0.000 2.635 25 T HA -0.291 4.060 4.350 0.002 0.000 0.267 25 T C 1.346 176.021 174.700 -0.041 0.000 1.040 25 T CA 2.002 64.125 62.100 0.038 0.000 1.156 25 T CB -0.503 68.425 68.868 0.100 0.000 0.863 25 T HN 0.548 nan 8.240 nan 0.000 0.430 26 W N 0.727 121.842 121.300 -0.309 0.000 2.355 26 W HA -0.159 4.501 4.660 0.001 0.000 0.309 26 W C 2.117 178.385 176.519 -0.418 0.000 1.206 26 W CA 0.758 57.817 57.345 -0.477 0.000 1.284 26 W CB -0.749 28.109 29.460 -1.005 0.000 1.145 26 W HN 0.298 nan 8.180 nan 0.000 0.502 27 Y N 0.607 120.511 120.300 -0.659 0.000 2.081 27 Y HA -0.385 4.166 4.550 0.001 0.000 0.280 27 Y C 2.636 178.125 175.900 -0.684 0.000 1.163 27 Y CA 2.863 60.411 58.100 -0.920 0.000 1.135 27 Y CB -0.971 36.849 38.460 -1.066 0.000 0.970 27 Y HN 0.098 nan 8.280 nan 0.000 0.498 28 H N -1.062 117.844 119.070 -0.272 0.000 2.457 28 H HA -0.148 4.409 4.556 0.002 0.000 0.294 28 H C 1.843 176.982 175.328 -0.314 0.000 1.064 28 H CA 1.150 57.055 56.048 -0.239 0.000 1.330 28 H CB 0.020 29.728 29.762 -0.090 0.000 1.395 28 H HN 0.533 nan 8.280 nan 0.000 0.541 29 Q N 1.059 120.703 119.800 -0.260 0.000 2.472 29 Q HA 0.002 4.343 4.340 0.002 0.000 0.208 29 Q C 0.329 176.108 176.000 -0.368 0.000 0.958 29 Q CA 0.578 56.228 55.803 -0.255 0.000 0.932 29 Q CB 0.272 28.914 28.738 -0.160 0.000 1.007 29 Q HN 0.569 nan 8.270 nan 0.000 0.508 36 E N 1.930 122.216 120.200 0.144 0.000 2.461 36 E HA 0.418 4.769 4.350 0.002 0.000 0.263 36 E C -0.760 176.073 176.600 0.388 0.000 1.143 36 E CA 0.448 56.988 56.400 0.233 0.000 0.994 36 E CB 0.578 30.420 29.700 0.238 0.000 0.973 36 E HN 0.594 nan 8.360 nan 0.000 0.457 37 K N 2.777 123.351 120.400 0.291 0.000 2.482 37 K HA 0.393 4.714 4.320 0.002 0.000 0.251 37 K C -2.460 173.987 176.600 -0.255 0.000 0.936 37 K CA -1.811 54.470 56.287 -0.011 0.000 0.791 37 K CB 1.990 34.474 32.500 -0.027 0.000 1.213 37 K HN 0.406 nan 8.250 nan 0.000 0.428 38 P HA 0.173 nan 4.420 nan 0.000 0.279 38 P C -0.710 176.367 177.300 -0.371 0.000 1.252 38 P CA -0.571 61.969 63.100 -0.934 0.000 0.811 38 P CB 1.049 31.755 31.700 -1.658 0.000 1.035 39 S N 0.657 116.251 115.700 -0.177 0.000 2.549 39 S HA 0.210 4.681 4.470 0.002 0.000 0.283 39 S C 0.166 174.736 174.600 -0.050 0.000 1.320 39 S CA -0.200 57.992 58.200 -0.014 0.000 1.058 39 S CB -0.229 63.066 63.200 0.159 0.000 0.882 39 S HN 0.400 nan 8.310 nan 0.000 0.498 40 L N 4.388 125.626 121.223 0.024 0.000 2.305 40 L HA 0.622 4.963 4.340 0.002 0.000 0.284 40 L C 0.157 177.029 176.870 0.004 0.000 1.013 40 L CA 0.123 54.948 54.840 -0.024 0.000 0.819 40 L CB 1.236 43.274 42.059 -0.035 0.000 1.227 40 L HN 0.820 nan 8.230 nan 0.000 0.417 41 T N 1.914 116.422 114.554 -0.077 0.000 2.888 41 T HA 0.844 5.195 4.350 0.002 0.000 0.288 41 T C -0.419 174.231 174.700 -0.083 0.000 1.063 41 T CA -0.375 61.633 62.100 -0.154 0.000 1.010 41 T CB 1.583 70.246 68.868 -0.341 0.000 1.214 41 T HN 0.695 nan 8.240 nan 0.000 0.533 42 V N -1.323 118.533 119.914 -0.098 0.000 2.769 42 V HA 0.810 4.930 4.120 0.002 0.000 0.312 42 V C -1.257 174.790 176.094 -0.078 0.000 1.061 42 V CA -0.821 61.459 62.300 -0.034 0.000 0.931 42 V CB 1.777 33.577 31.823 -0.037 0.000 1.010 42 V HN 1.016 nan 8.190 nan 0.000 0.433 46 L N 5.356 126.619 121.223 0.066 0.000 2.260 46 L HA 0.618 4.959 4.340 0.002 0.000 0.289 46 L C -0.498 176.622 176.870 0.416 0.000 1.057 46 L CA -0.252 54.706 54.840 0.197 0.000 0.811 46 L CB 1.232 43.425 42.059 0.224 0.000 1.184 46 L HN 0.437 nan 8.230 nan 0.000 0.429 47 L N 4.131 125.580 121.223 0.377 0.000 2.322 47 L HA 0.594 4.935 4.340 0.002 0.000 0.281 47 L C -0.030 177.040 176.870 0.334 0.000 1.014 47 L CA -0.561 54.539 54.840 0.433 0.000 0.815 47 L CB 1.739 44.083 42.059 0.474 0.000 1.247 47 L HN 0.762 nan 8.230 nan 0.000 0.421 48 C N 1.171 120.577 119.300 0.177 0.000 2.973 48 C HA 0.713 5.174 4.460 0.002 0.000 0.329 48 C C -0.898 174.143 174.990 0.085 0.000 1.327 48 C CA -1.104 57.892 59.018 -0.036 0.000 1.632 48 C CB 1.664 29.074 27.740 -0.549 0.000 2.098 48 C HN 0.769 nan 8.230 nan 0.000 0.469 49 Y N 1.528 121.777 120.300 -0.085 0.000 2.406 49 Y HA 0.497 5.048 4.550 0.001 0.000 0.340 49 Y C -0.494 175.350 175.900 -0.092 0.000 0.975 49 Y CA -0.387 57.679 58.100 -0.058 0.000 1.056 49 Y CB 1.218 39.663 38.460 -0.026 0.000 1.210 49 Y HN 0.909 nan 8.280 nan 0.000 0.448 50 N N 5.536 123.959 118.700 -0.460 0.000 2.462 50 N HA 0.164 4.905 4.740 0.002 0.000 0.242 50 N C 0.173 175.473 175.510 -0.350 0.000 1.010 50 N CA 0.015 52.877 53.050 -0.314 0.000 0.939 50 N CB 1.306 39.627 38.487 -0.276 0.000 1.127 50 N HN 0.859 nan 8.380 nan 0.000 0.509 51 K N 2.088 122.450 120.400 -0.064 0.000 2.097 51 K HA -0.043 4.278 4.320 0.002 0.000 0.205 51 K C 1.223 177.811 176.600 -0.020 0.000 1.050 51 K CA 1.171 57.503 56.287 0.076 0.000 0.938 51 K CB 0.321 32.903 32.500 0.137 0.000 0.718 51 K HN 0.594 nan 8.250 nan 0.000 0.442 52 E N -0.078 120.091 120.200 -0.053 0.000 2.106 52 E HA -0.145 4.206 4.350 0.002 0.000 0.192 52 E C 1.698 178.255 176.600 -0.072 0.000 0.984 52 E CA 1.087 57.458 56.400 -0.048 0.000 0.806 52 E CB 0.034 29.711 29.700 -0.039 0.000 0.750 52 E HN 0.310 nan 8.360 nan 0.000 0.458 53 A N 0.713 123.458 122.820 -0.125 0.000 2.195 53 A HA -0.025 4.296 4.320 0.002 0.000 0.210 53 A C 0.153 177.641 177.584 -0.161 0.000 1.165 53 A CA 0.080 52.040 52.037 -0.127 0.000 0.806 53 A CB 0.336 19.256 19.000 -0.133 0.000 0.847 53 A HN 0.074 nan 8.150 nan 0.000 0.482 54 D N -0.006 120.249 120.400 -0.243 0.000 2.697 54 D HA -0.126 4.515 4.640 0.002 0.000 0.238 54 D C -0.304 175.729 176.300 -0.444 0.000 1.152 54 D CA 1.128 54.953 54.000 -0.292 0.000 0.666 54 D CB -1.197 39.584 40.800 -0.032 0.000 1.037 54 D HN 0.723 nan 8.370 nan 0.000 0.423 55 Q N -0.232 119.114 119.800 -0.756 0.000 2.323 55 Q HA 0.514 4.855 4.340 0.002 0.000 0.271 55 Q C -0.398 175.263 176.000 -0.565 0.000 1.048 55 Q CA -1.011 54.513 55.803 -0.464 0.000 0.792 55 Q CB 2.476 31.077 28.738 -0.227 0.000 1.280 55 Q HN 0.181 nan 8.270 nan 0.000 0.441 56 L N 2.940 124.063 121.223 -0.168 0.000 2.331 56 L HA 0.362 4.703 4.340 0.002 0.000 0.278 56 L C -1.026 175.881 176.870 0.062 0.000 1.106 56 L CA 0.696 55.573 54.840 0.062 0.000 0.824 56 L CB 0.318 42.430 42.059 0.089 0.000 1.142 56 L HN 0.449 nan 8.230 nan 0.000 0.443 57 K N 3.955 124.442 120.400 0.146 0.000 2.477 57 K HA 0.729 5.050 4.320 0.002 0.000 0.255 57 K C -1.836 175.045 176.600 0.469 0.000 0.952 57 K CA -0.946 55.506 56.287 0.276 0.000 0.826 57 K CB 2.802 35.459 32.500 0.262 0.000 1.331 57 K HN 0.400 nan 8.250 nan 0.000 0.437 58 V N 2.773 122.991 119.914 0.506 0.000 2.760 58 V HA 0.382 4.503 4.120 0.002 0.000 0.309 58 V C -1.549 174.647 176.094 0.170 0.000 1.077 58 V CA -1.007 61.526 62.300 0.388 0.000 0.910 58 V CB 1.837 33.784 31.823 0.206 0.000 1.008 58 V HN 0.654 nan 8.190 nan 0.000 0.424 59 L N 7.177 128.219 121.223 -0.301 0.000 2.331 59 L HA 0.626 4.967 4.340 0.002 0.000 0.278 59 L C -0.741 175.946 176.870 -0.305 0.000 1.106 59 L CA 0.647 55.069 54.840 -0.697 0.000 0.824 59 L CB 0.616 41.871 42.059 -1.340 0.000 1.142 59 L HN 0.695 nan 8.230 nan 0.000 0.443 60 L N 5.746 126.874 121.223 -0.158 0.000 2.393 60 L HA 0.595 4.936 4.340 0.002 0.000 0.260 60 L C -1.048 175.952 176.870 0.218 0.000 1.002 60 L CA -0.689 54.129 54.840 -0.037 0.000 0.818 60 L CB 2.310 44.162 42.059 -0.345 0.000 1.369 60 L HN 0.470 nan 8.230 nan 0.000 0.412 61 I N 1.253 121.964 120.570 0.235 0.000 2.499 61 I HA 0.287 4.458 4.170 0.002 0.000 0.288 61 I C -0.458 175.606 176.117 -0.088 0.000 1.048 61 I CA -0.390 60.977 61.300 0.111 0.000 1.062 61 I CB 2.112 40.105 38.000 -0.011 0.000 1.238 61 I HN 0.583 nan 8.210 nan 0.000 0.426 62 Q N 5.694 125.154 119.800 -0.567 0.000 2.314 62 Q HA 0.307 4.648 4.340 0.002 0.000 0.258 62 Q C -0.464 175.254 176.000 -0.470 0.000 0.954 62 Q CA -0.519 54.672 55.803 -1.021 0.000 0.890 62 Q CB 0.959 28.690 28.738 -1.678 0.000 1.210 62 Q HN 0.489 nan 8.270 nan 0.000 0.410 63 R N 3.637 123.914 120.500 -0.372 0.000 2.296 63 R HA 0.057 4.398 4.340 0.002 0.000 0.323 63 R C 0.819 176.992 176.300 -0.212 0.000 1.067 63 R CA -0.108 55.871 56.100 -0.201 0.000 0.946 63 R CB 0.597 30.821 30.300 -0.126 0.000 0.991 63 R HN 0.600 nan 8.270 nan 0.000 0.448 64 K N 1.263 121.565 120.400 -0.163 0.000 2.281 64 K HA -0.093 4.228 4.320 0.002 0.000 0.203 64 K C 0.782 177.292 176.600 -0.150 0.000 1.046 64 K CA 1.186 57.386 56.287 -0.144 0.000 0.938 64 K CB 0.212 32.652 32.500 -0.100 0.000 0.737 64 K HN 0.912 nan 8.250 nan 0.000 0.458 65 G N 1.233 109.938 108.800 -0.159 0.000 2.927 65 G HA2 -0.071 3.890 3.960 0.002 0.000 0.234 65 G HA3 -0.071 3.890 3.960 0.002 0.000 0.234 65 G C -1.090 173.762 174.900 -0.080 0.000 3.444 65 G CA -0.814 44.231 45.100 -0.093 0.000 0.715 65 G HN 0.278 nan 8.290 nan 0.000 0.422 66 H N 1.501 120.530 119.070 -0.068 0.000 2.871 66 H HA 0.303 4.860 4.556 0.002 0.000 0.355 66 H C -1.206 174.083 175.328 -0.066 0.000 1.092 66 H CA -0.177 55.808 56.048 -0.105 0.000 1.420 66 H CB 1.170 30.860 29.762 -0.120 0.000 1.400 66 H HN 0.346 nan 8.280 nan 0.000 0.604 67 P HA 0.005 nan 4.420 nan 0.000 0.276 67 P C -0.521 176.650 177.300 -0.216 0.000 1.252 67 P CA -0.417 62.547 63.100 -0.226 0.000 0.802 67 P CB 0.563 31.972 31.700 -0.486 0.000 1.035 68 F N -3.224 116.733 119.950 0.011 0.000 3.091 68 F HA -0.192 4.336 4.527 0.001 0.000 0.288 68 F C 1.047 176.761 175.800 -0.144 0.000 0.907 68 F CA 0.375 58.286 58.000 -0.148 0.000 1.028 68 F CB -2.226 36.505 39.000 -0.447 0.000 1.022 68 F HN 0.377 nan 8.300 nan 0.000 0.665 69 R N 1.537 122.006 120.500 -0.053 0.000 2.486 69 R HA -0.062 4.279 4.340 0.002 0.000 0.304 69 R C 1.147 177.341 176.300 -0.177 0.000 0.913 69 R CA 1.652 57.582 56.100 -0.284 0.000 1.124 69 R CB -0.272 29.583 30.300 -0.742 0.000 0.891 69 R HN 0.710 nan 8.270 nan 0.000 0.410 70 N N 0.497 119.074 118.700 -0.204 0.000 2.984 70 N HA -0.191 4.550 4.740 0.002 0.000 0.227 70 N C -0.910 174.471 175.510 -0.214 0.000 0.903 70 N CA 0.912 53.834 53.050 -0.213 0.000 0.995 70 N CB -0.658 37.756 38.487 -0.121 0.000 1.065 70 N HN 0.438 nan 8.380 nan 0.000 0.585 71 S N -0.196 115.410 115.700 -0.156 0.000 2.592 71 S HA 0.309 4.780 4.470 0.002 0.000 0.271 71 S C -0.056 174.388 174.600 -0.259 0.000 1.326 71 S CA -0.337 57.799 58.200 -0.107 0.000 1.024 71 S CB 0.499 63.666 63.200 -0.056 0.000 0.921 71 S HN 0.202 nan 8.310 nan 0.000 0.527 72 W N 1.342 122.592 121.300 -0.083 0.000 2.316 72 W HA 0.604 5.265 4.660 0.001 0.000 0.321 72 W C 0.193 176.644 176.519 -0.114 0.000 1.203 72 W CA -0.405 56.876 57.345 -0.107 0.000 1.214 72 W CB 0.567 29.907 29.460 -0.200 0.000 1.169 72 W HN 0.659 nan 8.180 nan 0.000 0.561 73 A N 3.151 126.051 122.820 0.133 0.000 2.435 73 A HA 0.744 5.065 4.320 0.002 0.000 0.304 73 A C -0.941 176.776 177.584 0.221 0.000 1.064 73 A CA -0.919 51.248 52.037 0.218 0.000 0.727 73 A CB 0.831 19.927 19.000 0.160 0.000 1.284 73 A HN 0.661 nan 8.150 nan 0.000 0.415 74 L N 2.752 124.148 121.223 0.289 0.000 2.483 74 L HA 0.223 4.564 4.340 0.002 0.000 0.275 74 L C -1.511 175.344 176.870 -0.024 0.000 1.220 74 L CA -1.100 53.716 54.840 -0.039 0.000 0.833 74 L CB 0.244 42.108 42.059 -0.326 0.000 1.102 74 L HN 0.557 nan 8.230 nan 0.000 0.490 75 P HA 0.322 nan 4.420 nan 0.000 0.274 75 P C -0.233 177.010 177.300 -0.096 0.000 1.237 75 P CA -0.009 63.042 63.100 -0.081 0.000 0.793 75 P CB 1.558 33.192 31.700 -0.110 0.000 0.977 76 G N -1.004 107.741 108.800 -0.092 0.000 2.360 76 G HA2 0.546 4.507 3.960 0.002 0.000 0.276 76 G HA3 0.546 4.507 3.960 0.002 0.000 0.276 76 G C -0.948 173.869 174.900 -0.138 0.000 1.256 76 G CA 0.123 45.154 45.100 -0.116 0.000 0.890 76 G HN 0.830 nan 8.290 nan 0.000 0.486 77 G N -1.907 106.775 108.800 -0.196 0.000 2.321 77 G HA2 0.564 4.525 3.960 0.002 0.000 0.296 77 G HA3 0.564 4.525 3.960 0.002 0.000 0.296 77 G C -1.624 173.099 174.900 -0.295 0.000 1.287 77 G CA -0.709 44.244 45.100 -0.245 0.000 0.846 77 G HN 0.809 nan 8.290 nan 0.000 0.508 78 F N 0.357 120.281 119.950 -0.044 0.000 2.412 78 F HA 0.479 5.007 4.527 0.001 0.000 0.348 78 F C 1.131 176.903 175.800 -0.047 0.000 1.102 78 F CA -0.347 57.625 58.000 -0.047 0.000 1.196 78 F CB 1.637 40.612 39.000 -0.042 0.000 1.144 78 F HN 0.166 nan 8.300 nan 0.000 0.541 79 V N 4.238 124.230 119.914 0.129 0.000 2.555 79 V HA 0.075 4.196 4.120 0.002 0.000 0.286 79 V C 0.198 176.332 176.094 0.066 0.000 1.044 79 V CA -0.744 61.592 62.300 0.061 0.000 1.026 79 V CB 0.213 32.053 31.823 0.028 0.000 0.981 79 V HN 0.608 nan 8.190 nan 0.000 0.480 80 N N 3.196 121.916 118.700 0.034 0.000 2.513 80 N HA 0.187 4.928 4.740 0.002 0.000 0.274 80 N C 1.157 176.667 175.510 0.001 0.000 1.189 80 N CA -0.573 52.485 53.050 0.013 0.000 0.975 80 N CB 0.906 39.395 38.487 0.003 0.000 1.157 80 N HN 0.626 nan 8.380 nan 0.000 0.465 81 R N 2.357 122.850 120.500 -0.011 0.000 2.153 81 R HA -0.220 4.121 4.340 0.002 0.000 0.252 81 R C 0.922 177.215 176.300 -0.011 0.000 1.158 81 R CA 2.232 58.324 56.100 -0.015 0.000 0.975 81 R CB -0.524 29.761 30.300 -0.026 0.000 0.871 81 R HN 0.852 nan 8.270 nan 0.000 0.450 82 N N -0.425 118.269 118.700 -0.011 0.000 2.322 82 N HA -0.060 4.681 4.740 0.002 0.000 0.194 82 N C -0.661 174.846 175.510 -0.006 0.000 1.126 82 N CA -0.099 52.946 53.050 -0.009 0.000 0.845 82 N CB 0.117 38.598 38.487 -0.011 0.000 0.976 82 N HN 0.544 nan 8.380 nan 0.000 0.475 83 E N 0.572 120.769 120.200 -0.006 0.000 2.312 83 E HA 0.293 4.644 4.350 0.002 0.000 0.267 83 E C -0.886 175.711 176.600 -0.004 0.000 0.894 83 E CA -1.083 55.312 56.400 -0.007 0.000 0.773 83 E CB 1.508 31.200 29.700 -0.013 0.000 1.241 83 E HN 0.148 nan 8.360 nan 0.000 0.432 84 S N 0.665 116.362 115.700 -0.004 0.000 2.614 84 S HA 0.024 4.495 4.470 0.002 0.000 0.265 84 S C 1.346 175.939 174.600 -0.012 0.000 1.303 84 S CA 0.078 58.281 58.200 0.004 0.000 1.000 84 S CB 1.008 64.216 63.200 0.014 0.000 0.935 84 S HN 0.771 nan 8.310 nan 0.000 0.551 85 T N -0.831 113.731 114.554 0.013 0.000 2.759 85 T HA -0.157 4.194 4.350 0.002 0.000 0.269 85 T C 1.256 175.838 174.700 -0.197 0.000 1.042 85 T CA 1.570 63.661 62.100 -0.016 0.000 1.140 85 T CB -0.773 68.183 68.868 0.145 0.000 0.864 85 T HN 0.678 nan 8.240 nan 0.000 0.455 86 E N 1.638 121.765 120.200 -0.121 0.000 2.058 86 E HA -0.109 4.242 4.350 0.002 0.000 0.194 86 E C 2.202 178.685 176.600 -0.195 0.000 0.997 86 E CA 1.590 57.856 56.400 -0.224 0.000 0.801 86 E CB -0.391 29.300 29.700 -0.014 0.000 0.746 86 E HN 0.549 nan 8.360 nan 0.000 0.450 87 D N -0.146 120.193 120.400 -0.100 0.000 2.123 87 D HA -0.116 4.525 4.640 0.002 0.000 0.196 87 D C 1.962 178.202 176.300 -0.100 0.000 0.992 87 D CA 1.303 55.256 54.000 -0.078 0.000 0.833 87 D CB -0.367 40.408 40.800 -0.042 0.000 0.954 87 D HN 0.054 nan 8.370 nan 0.000 0.455 88 S N 0.092 115.723 115.700 -0.116 0.000 2.383 88 S HA -0.087 4.384 4.470 0.002 0.000 0.227 88 S C 2.367 176.877 174.600 -0.150 0.000 1.026 88 S CA 0.414 58.551 58.200 -0.105 0.000 0.981 88 S CB -0.203 62.947 63.200 -0.083 0.000 0.818 88 S HN 0.097 nan 8.310 nan 0.000 0.472 89 V N 2.532 122.286 119.914 -0.266 0.000 2.295 89 V HA -0.172 3.949 4.120 0.002 0.000 0.246 89 V C 2.220 178.214 176.094 -0.168 0.000 1.049 89 V CA 1.545 63.672 62.300 -0.289 0.000 1.024 89 V CB -0.806 30.683 31.823 -0.557 0.000 0.648 89 V HN 0.445 nan 8.190 nan 0.000 0.447 90 L N -0.442 120.696 121.223 -0.142 0.000 2.046 90 L HA -0.199 4.142 4.340 0.002 0.000 0.208 90 L C 2.729 179.569 176.870 -0.050 0.000 1.077 90 L CA 2.040 56.834 54.840 -0.076 0.000 0.747 90 L CB -0.695 41.330 42.059 -0.056 0.000 0.896 90 L HN 0.290 nan 8.230 nan 0.000 0.432 91 R N 0.190 120.658 120.500 -0.053 0.000 2.066 91 R HA -0.146 4.195 4.340 0.002 0.000 0.232 91 R C 2.247 178.531 176.300 -0.027 0.000 1.131 91 R CA 1.268 57.349 56.100 -0.031 0.000 0.955 91 R CB 0.036 30.319 30.300 -0.028 0.000 0.851 91 R HN 0.270 nan 8.270 nan 0.000 0.432 92 E N -0.177 119.996 120.200 -0.044 0.000 2.150 92 E HA -0.117 4.234 4.350 0.002 0.000 0.193 92 E C 1.935 178.517 176.600 -0.029 0.000 0.985 92 E CA 1.564 57.941 56.400 -0.040 0.000 0.814 92 E CB -0.222 29.441 29.700 -0.062 0.000 0.752 92 E HN 0.395 nan 8.360 nan 0.000 0.466 93 T N 1.394 115.930 114.554 -0.030 0.000 2.737 93 T HA -0.136 4.215 4.350 0.002 0.000 0.265 93 T C 1.924 176.639 174.700 0.026 0.000 1.038 93 T CA 1.479 63.580 62.100 0.001 0.000 1.144 93 T CB -0.048 68.824 68.868 0.007 0.000 0.866 93 T HN 0.141 nan 8.240 nan 0.000 0.434 94 K N 1.054 121.464 120.400 0.017 0.000 2.032 94 K HA -0.172 4.149 4.320 0.002 0.000 0.209 94 K C 2.306 178.921 176.600 0.025 0.000 1.048 94 K CA 1.533 57.836 56.287 0.026 0.000 0.927 94 K CB -0.083 32.426 32.500 0.016 0.000 0.712 94 K HN 0.357 nan 8.250 nan 0.000 0.441 95 E N 0.081 120.288 120.200 0.013 0.000 2.049 95 E HA -0.270 4.081 4.350 0.002 0.000 0.198 95 E C 2.036 178.645 176.600 0.015 0.000 1.007 95 E CA 1.783 58.190 56.400 0.012 0.000 0.809 95 E CB -0.035 29.668 29.700 0.005 0.000 0.749 95 E HN 0.319 nan 8.360 nan 0.000 0.450 96 E N -0.164 120.042 120.200 0.010 0.000 2.028 96 E HA -0.126 4.225 4.350 0.002 0.000 0.191 96 E C 1.995 178.617 176.600 0.035 0.000 0.988 96 E CA 2.232 58.635 56.400 0.005 0.000 0.799 96 E CB -0.108 29.580 29.700 -0.020 0.000 0.755 96 E HN 0.299 nan 8.360 nan 0.000 0.447 97 T N -4.592 110.006 114.554 0.074 0.000 2.990 97 T HA 0.335 4.686 4.350 0.002 0.000 0.250 97 T C 1.576 176.347 174.700 0.119 0.000 1.041 97 T CA 0.595 62.781 62.100 0.142 0.000 1.010 97 T CB 0.414 69.424 68.868 0.237 0.000 1.003 97 T HN 0.370 nan 8.240 nan 0.000 0.499 98 G N 1.025 109.873 108.800 0.079 0.000 2.179 98 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 98 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 98 G C 0.069 175.006 174.900 0.063 0.000 0.977 98 G CA 0.086 45.224 45.100 0.063 0.000 0.641 98 G HN 0.756 nan 8.290 nan 0.000 0.533 99 V N 1.523 121.485 119.914 0.079 0.000 2.465 99 V HA 0.469 4.590 4.120 0.002 0.000 0.279 99 V C 0.984 177.111 176.094 0.054 0.000 1.045 99 V CA -0.617 61.725 62.300 0.071 0.000 0.938 99 V CB 1.800 33.678 31.823 0.092 0.000 0.986 99 V HN 0.284 nan 8.190 nan 0.000 0.467 100 V N 7.142 127.082 119.914 0.043 0.000 2.387 100 V HA 0.271 4.392 4.120 0.002 0.000 0.260 100 V C 0.194 176.312 176.094 0.040 0.000 1.054 100 V CA 0.064 62.385 62.300 0.034 0.000 0.967 100 V CB -0.121 31.719 31.823 0.028 0.000 1.036 100 V HN 0.741 nan 8.190 nan 0.000 0.481 101 I N 2.773 123.364 120.570 0.036 0.000 2.822 101 I HA 0.910 5.081 4.170 0.002 0.000 0.312 101 I C 0.396 176.529 176.117 0.027 0.000 1.011 101 I CA -0.431 60.893 61.300 0.041 0.000 1.105 101 I CB 2.164 40.191 38.000 0.044 0.000 1.291 101 I HN 0.542 nan 8.210 nan 0.000 0.474 102 S N 1.836 117.558 115.700 0.036 0.000 2.766 102 S HA 0.360 4.831 4.470 0.002 0.000 0.307 102 S C 0.504 175.122 174.600 0.031 0.000 1.121 102 S CA -0.731 57.486 58.200 0.028 0.000 0.980 102 S CB 1.613 64.834 63.200 0.036 0.000 1.159 102 S HN 0.776 nan 8.310 nan 0.000 0.546 103 Q N -0.124 119.693 119.800 0.028 0.000 2.297 103 Q HA -0.136 4.205 4.340 0.002 0.000 0.208 103 Q C 1.171 177.212 176.000 0.068 0.000 0.981 103 Q CA 1.312 57.139 55.803 0.042 0.000 0.876 103 Q CB -0.274 28.489 28.738 0.041 0.000 0.921 103 Q HN 0.650 nan 8.270 nan 0.000 0.446 104 E N 0.621 120.864 120.200 0.070 0.000 2.209 104 E HA -0.160 4.191 4.350 0.002 0.000 0.196 104 E C 0.642 177.318 176.600 0.126 0.000 0.993 104 E CA 1.090 57.544 56.400 0.090 0.000 0.819 104 E CB -0.120 29.629 29.700 0.081 0.000 0.745 104 E HN 0.452 nan 8.360 nan 0.000 0.477 105 N N -0.195 118.576 118.700 0.119 0.000 2.280 105 N HA 0.165 4.906 4.740 0.002 0.000 0.192 105 N C 0.268 175.833 175.510 0.092 0.000 1.109 105 N CA -0.074 53.072 53.050 0.159 0.000 0.855 105 N CB 0.484 39.045 38.487 0.125 0.000 0.974 105 N HN 0.217 nan 8.380 nan 0.000 0.482 106 I N -2.526 118.088 120.570 0.072 0.000 2.957 106 I HA 0.555 4.726 4.170 0.002 0.000 0.310 106 I C -1.168 175.003 176.117 0.090 0.000 1.063 106 I CA -0.969 60.353 61.300 0.037 0.000 1.033 106 I CB 2.513 40.557 38.000 0.073 0.000 1.230 106 I HN -0.194 nan 8.210 nan 0.000 0.447 107 E N 3.586 123.831 120.200 0.075 0.000 2.274 107 E HA 0.192 4.543 4.350 0.002 0.000 0.269 107 E C -1.337 175.220 176.600 -0.072 0.000 0.891 107 E CA -0.663 55.762 56.400 0.041 0.000 0.784 107 E CB 1.883 31.589 29.700 0.010 0.000 1.225 107 E HN 0.746 nan 8.360 nan 0.000 0.412 108 Q N 4.221 123.855 119.800 -0.277 0.000 2.274 108 Q HA 0.015 4.356 4.340 0.002 0.000 0.280 108 Q C -0.020 175.746 176.000 -0.390 0.000 1.047 108 Q CA 0.038 55.342 55.803 -0.830 0.000 0.907 108 Q CB 0.852 29.162 28.738 -0.714 0.000 1.171 108 Q HN 0.705 nan 8.270 nan 0.000 0.381 109 L N 4.365 125.382 121.223 -0.344 0.000 2.262 109 L HA 0.275 4.616 4.340 0.002 0.000 0.197 109 L C -0.334 176.538 176.870 0.003 0.000 1.073 109 L CA 1.387 56.171 54.840 -0.095 0.000 0.800 109 L CB 0.213 42.269 42.059 -0.005 0.000 0.987 109 L HN 0.865 nan 8.230 nan 0.000 0.470 110 H N -1.957 117.014 119.070 -0.164 0.000 3.016 110 H HA 0.356 4.913 4.556 0.001 0.000 0.289 110 H C -1.410 173.789 175.328 -0.216 0.000 1.224 110 H CA -0.472 55.444 56.048 -0.221 0.000 1.485 110 H CB 0.540 30.131 29.762 -0.286 0.000 1.999 110 H HN -0.045 nan 8.280 nan 0.000 0.511 111 S N 3.986 119.269 115.700 -0.695 0.000 2.457 111 S HA 0.403 4.874 4.470 0.002 0.000 0.289 111 S C -0.923 173.386 174.600 -0.485 0.000 1.163 111 S CA -0.506 57.458 58.200 -0.394 0.000 1.078 111 S CB 0.074 63.110 63.200 -0.274 0.000 0.987 111 S HN 0.326 nan 8.310 nan 0.000 0.482 112 F N 2.489 122.444 119.950 0.009 0.000 2.385 112 F HA 0.351 4.879 4.527 0.002 0.000 0.360 112 F C 1.320 177.165 175.800 0.074 0.000 1.122 112 F CA -0.430 57.628 58.000 0.097 0.000 1.090 112 F CB 1.368 40.442 39.000 0.123 0.000 1.150 112 F HN 0.659 nan 8.300 nan 0.000 0.472 113 S N 1.784 117.616 115.700 0.220 0.000 3.053 113 S HA 0.171 4.642 4.470 0.002 0.000 0.255 113 S C 0.229 174.972 174.600 0.237 0.000 0.976 113 S CA -0.795 57.534 58.200 0.215 0.000 1.159 113 S CB -0.124 63.173 63.200 0.162 0.000 1.110 113 S HN 0.605 nan 8.310 nan 0.000 0.633 114 R N 2.445 123.080 120.500 0.225 0.000 2.486 114 R HA 0.111 4.452 4.340 0.002 0.000 0.303 114 R C -1.761 174.652 176.300 0.188 0.000 0.958 114 R CA -0.748 55.462 56.100 0.183 0.000 1.077 114 R CB 0.188 30.599 30.300 0.185 0.000 0.921 114 R HN 0.093 nan 8.270 nan 0.000 0.406 115 P HA -0.179 nan 4.420 nan 0.000 0.216 115 P C -0.018 177.350 177.300 0.114 0.000 1.150 115 P CA 1.410 64.548 63.100 0.064 0.000 0.843 115 P CB 0.082 31.727 31.700 -0.091 0.000 0.787 116 D N -0.934 119.535 120.400 0.115 0.000 2.427 116 D HA -0.015 4.626 4.640 0.002 0.000 0.224 116 D C 1.418 177.838 176.300 0.201 0.000 1.157 116 D CA -0.210 53.873 54.000 0.139 0.000 0.828 116 D CB -0.642 40.214 40.800 0.094 0.000 0.974 116 D HN 0.237 nan 8.370 nan 0.000 0.498 117 R N -0.188 120.447 120.500 0.225 0.000 2.127 117 R HA -0.103 4.238 4.340 0.002 0.000 0.238 117 R C 0.082 176.606 176.300 0.375 0.000 1.134 117 R CA 0.859 57.112 56.100 0.255 0.000 0.975 117 R CB -0.431 30.001 30.300 0.221 0.000 0.865 117 R HN 0.012 nan 8.270 nan 0.000 0.447 118 D N 1.100 121.698 120.400 0.330 0.000 2.381 118 D HA 0.182 4.823 4.640 0.002 0.000 0.235 118 D C -1.791 174.691 176.300 0.303 0.000 1.068 118 D CA -2.929 51.324 54.000 0.420 0.000 0.832 118 D CB 1.988 42.913 40.800 0.208 0.000 1.101 118 D HN -0.081 nan 8.370 nan 0.000 0.515 119 P HA 0.009 nan 4.420 nan 0.000 0.237 119 P C 0.983 178.344 177.300 0.102 0.000 1.178 119 P CA 0.306 63.484 63.100 0.130 0.000 0.766 119 P CB 0.547 32.264 31.700 0.028 0.000 0.876 120 R N -0.296 120.288 120.500 0.141 0.000 2.115 120 R HA 0.214 4.555 4.340 0.002 0.000 0.226 120 R C 1.344 177.716 176.300 0.120 0.000 1.100 120 R CA 1.085 57.254 56.100 0.115 0.000 0.980 120 R CB -0.179 30.202 30.300 0.136 0.000 0.875 120 R HN 0.272 nan 8.270 nan 0.000 0.445 121 G N -1.422 107.470 108.800 0.154 0.000 2.320 121 G HA2 0.065 4.026 3.960 0.002 0.000 0.296 121 G HA3 0.065 4.026 3.960 0.002 0.000 0.296 121 G C -2.212 172.843 174.900 0.257 0.000 1.306 121 G CA -0.919 44.286 45.100 0.176 0.000 0.836 121 G HN 0.137 nan 8.290 nan 0.000 0.517 122 W N 1.656 122.991 121.300 0.058 0.000 2.546 122 W HA 0.577 5.238 4.660 0.002 0.000 0.323 122 W C -0.448 176.106 176.519 0.058 0.000 1.272 122 W CA -0.969 56.409 57.345 0.056 0.000 1.404 122 W CB 0.405 29.892 29.460 0.046 0.000 1.411 122 W HN 0.305 nan 8.180 nan 0.000 0.480 123 V N 7.854 127.876 119.914 0.181 0.000 2.483 123 V HA 0.370 4.491 4.120 0.002 0.000 0.297 123 V C -0.406 175.672 176.094 -0.027 0.000 1.027 123 V CA -1.121 61.175 62.300 -0.006 0.000 0.855 123 V CB 1.403 33.221 31.823 -0.007 0.000 0.995 123 V HN 0.126 nan 8.190 nan 0.000 0.424 124 V N 3.396 123.227 119.914 -0.138 0.000 2.513 124 V HA 0.611 4.732 4.120 0.002 0.000 0.299 124 V C 0.208 176.278 176.094 -0.040 0.000 1.035 124 V CA -0.246 62.020 62.300 -0.056 0.000 0.889 124 V CB 2.090 33.837 31.823 -0.127 0.000 0.988 124 V HN 0.899 nan 8.190 nan 0.000 0.440 125 T N 3.676 118.248 114.554 0.031 0.000 2.829 125 T HA 0.590 4.941 4.350 0.002 0.000 0.280 125 T C -0.861 173.892 174.700 0.088 0.000 0.999 125 T CA -0.344 61.775 62.100 0.031 0.000 0.983 125 T CB 1.417 70.292 68.868 0.011 0.000 0.968 125 T HN 0.367 nan 8.240 nan 0.000 0.446 126 V N 5.534 125.495 119.914 0.079 0.000 2.348 126 V HA 0.436 4.557 4.120 0.002 0.000 0.270 126 V C 0.597 176.801 176.094 0.183 0.000 1.037 126 V CA -0.745 61.617 62.300 0.103 0.000 0.872 126 V CB 0.801 32.701 31.823 0.128 0.000 1.002 126 V HN 1.019 nan 8.190 nan 0.000 0.464 127 S N 4.990 120.779 115.700 0.150 0.000 2.585 127 S HA 0.773 5.244 4.470 0.002 0.000 0.277 127 S C -1.093 173.518 174.600 0.018 0.000 1.241 127 S CA -0.509 57.786 58.200 0.159 0.000 1.041 127 S CB 1.136 64.457 63.200 0.203 0.000 0.987 127 S HN 0.459 nan 8.310 nan 0.000 0.512 128 Y N 0.158 120.449 120.300 -0.014 0.000 2.524 128 Y HA 0.516 5.067 4.550 0.002 0.000 0.347 128 Y C -0.272 175.576 175.900 -0.085 0.000 1.005 128 Y CA -0.957 57.116 58.100 -0.045 0.000 1.025 128 Y CB 1.711 40.133 38.460 -0.063 0.000 1.275 128 Y HN 0.670 nan 8.280 nan 0.000 0.460 129 L N 2.659 123.880 121.223 -0.003 0.000 2.334 129 L HA 0.825 5.166 4.340 0.002 0.000 0.277 129 L C -0.362 176.333 176.870 -0.291 0.000 1.075 129 L CA -0.535 54.201 54.840 -0.174 0.000 0.804 129 L CB 1.068 42.944 42.059 -0.305 0.000 1.174 129 L HN 0.795 nan 8.230 nan 0.000 0.438 130 A N 3.256 125.856 122.820 -0.367 0.000 2.422 130 A HA 0.730 5.051 4.320 0.002 0.000 0.302 130 A C -1.403 175.941 177.584 -0.399 0.000 1.041 130 A CA -0.450 51.371 52.037 -0.361 0.000 0.708 130 A CB 0.879 19.818 19.000 -0.101 0.000 1.257 130 A HN 0.438 nan 8.150 nan 0.000 0.414 131 F N 2.672 122.680 119.950 0.097 0.000 2.361 131 F HA 0.416 4.944 4.527 0.001 0.000 0.364 131 F C 1.097 176.948 175.800 0.084 0.000 1.120 131 F CA -0.839 57.216 58.000 0.091 0.000 1.102 131 F CB 1.097 40.129 39.000 0.053 0.000 1.183 131 F HN 0.515 nan 8.300 nan 0.000 0.476 132 I N 1.795 122.503 120.570 0.231 0.000 3.427 132 I HA 0.130 4.301 4.170 0.002 0.000 0.288 132 I C 1.501 177.669 176.117 0.085 0.000 1.249 132 I CA 1.010 62.396 61.300 0.143 0.000 1.421 132 I CB -0.265 37.831 38.000 0.159 0.000 1.086 132 I HN 0.887 nan 8.210 nan 0.000 0.448 133 G N 2.049 110.904 108.800 0.092 0.000 2.503 133 G HA2 -0.236 3.725 3.960 0.002 0.000 0.235 133 G HA3 -0.236 3.725 3.960 0.002 0.000 0.235 133 G C -0.018 174.883 174.900 0.003 0.000 1.179 133 G CA -0.004 45.130 45.100 0.057 0.000 0.944 133 G HN 0.473 nan 8.290 nan 0.000 0.580 134 E N 1.152 121.340 120.200 -0.020 0.000 2.404 134 E HA 0.419 4.769 4.350 0.002 0.000 0.261 134 E C 0.349 176.825 176.600 -0.206 0.000 1.074 134 E CA 0.066 56.423 56.400 -0.071 0.000 0.917 134 E CB 0.933 30.608 29.700 -0.041 0.000 0.965 134 E HN 0.677 nan 8.360 nan 0.000 0.433 135 E N 3.149 123.170 120.200 -0.298 0.000 2.406 135 E HA 0.047 4.398 4.350 0.002 0.000 0.258 135 E C -1.830 174.561 176.600 -0.347 0.000 1.043 135 E CA -1.818 54.253 56.400 -0.549 0.000 0.929 135 E CB 0.338 29.741 29.700 -0.495 0.000 0.969 135 E HN 0.325 nan 8.360 nan 0.000 0.462 136 P HA 0.082 nan 4.420 nan 0.000 0.275 136 P C -0.358 176.971 177.300 0.049 0.000 1.228 136 P CA -0.152 62.923 63.100 -0.042 0.000 0.786 136 P CB 0.647 32.407 31.700 0.099 0.000 0.927 137 L N 2.673 123.934 121.223 0.064 0.000 2.426 137 L HA 0.291 4.632 4.340 0.002 0.000 0.271 137 L C 0.695 177.649 176.870 0.141 0.000 1.169 137 L CA -0.286 54.611 54.840 0.094 0.000 0.836 137 L CB 0.057 42.151 42.059 0.060 0.000 1.112 137 L HN 0.248 nan 8.230 nan 0.000 0.465 138 I N 2.664 123.328 120.570 0.156 0.000 2.330 138 I HA 0.286 4.457 4.170 0.002 0.000 0.289 138 I C 0.399 176.565 176.117 0.083 0.000 1.001 138 I CA -0.447 60.928 61.300 0.125 0.000 1.193 138 I CB 1.624 39.698 38.000 0.123 0.000 1.345 138 I HN 0.607 nan 8.210 nan 0.000 0.461 139 A N 5.519 128.376 122.820 0.062 0.000 2.396 139 A HA 0.521 4.842 4.320 0.002 0.000 0.279 139 A C 0.962 178.568 177.584 0.037 0.000 1.165 139 A CA -0.186 51.880 52.037 0.048 0.000 0.824 139 A CB -0.212 18.811 19.000 0.039 0.000 1.100 139 A HN 0.929 nan 8.150 nan 0.000 0.516 140 G N 1.855 110.681 108.800 0.042 0.000 2.601 140 G HA2 0.203 4.164 3.960 0.002 0.000 0.234 140 G HA3 0.203 4.164 3.960 0.002 0.000 0.234 140 G C -0.122 174.790 174.900 0.022 0.000 0.913 140 G CA 0.736 45.858 45.100 0.036 0.000 0.933 140 G HN 0.885 nan 8.290 nan 0.000 0.414 141 D N 1.475 121.884 120.400 0.014 0.000 2.301 141 D HA 0.041 4.682 4.640 0.002 0.000 0.203 141 D C 0.184 176.485 176.300 0.002 0.000 1.300 141 D CA -0.603 53.400 54.000 0.006 0.000 0.899 141 D CB 0.756 41.554 40.800 -0.004 0.000 1.597 141 D HN 0.243 nan 8.370 nan 0.000 0.538 142 D N 1.986 122.391 120.400 0.009 0.000 2.263 142 D HA -0.072 4.569 4.640 0.002 0.000 0.208 142 D C 1.822 178.119 176.300 -0.005 0.000 0.971 142 D CA 0.786 54.791 54.000 0.009 0.000 0.867 142 D CB 0.211 41.019 40.800 0.013 0.000 0.929 142 D HN 0.493 nan 8.370 nan 0.000 0.492 143 A N 0.676 123.490 122.820 -0.010 0.000 2.067 143 A HA -0.101 4.220 4.320 0.002 0.000 0.219 143 A C 1.054 178.619 177.584 -0.033 0.000 1.158 143 A CA 0.774 52.800 52.037 -0.019 0.000 0.661 143 A CB -0.251 18.741 19.000 -0.013 0.000 0.801 143 A HN 0.320 nan 8.150 nan 0.000 0.452 144 K N -0.028 120.349 120.400 -0.038 0.000 2.507 144 K HA 0.512 4.833 4.320 0.002 0.000 0.251 144 K C -1.298 175.254 176.600 -0.080 0.000 0.943 144 K CA -0.588 55.663 56.287 -0.061 0.000 0.794 144 K CB 1.490 33.955 32.500 -0.058 0.000 1.188 144 K HN -0.112 nan 8.250 nan 0.000 0.428 145 E N 2.936 123.077 120.200 -0.098 0.000 2.003 145 E HA 0.195 4.546 4.350 0.002 0.000 0.279 145 E C -1.605 174.942 176.600 -0.088 0.000 1.132 145 E CA -0.407 55.943 56.400 -0.082 0.000 0.888 145 E CB 1.058 30.708 29.700 -0.084 0.000 1.056 145 E HN 0.466 nan 8.360 nan 0.000 0.399 146 V N 6.823 126.549 119.914 -0.314 0.000 2.686 146 V HA 0.523 4.644 4.120 0.002 0.000 0.306 146 V C -1.674 174.062 176.094 -0.596 0.000 1.065 146 V CA -0.449 61.705 62.300 -0.243 0.000 0.894 146 V CB 1.608 33.337 31.823 -0.157 0.000 1.004 146 V HN 0.783 nan 8.190 nan 0.000 0.424 147 H N 3.396 122.494 119.070 0.046 0.000 3.012 147 H HA 0.283 4.839 4.556 0.001 0.000 0.367 147 H C -1.664 173.645 175.328 -0.032 0.000 1.211 147 H CA -0.576 55.392 56.048 -0.134 0.000 1.139 147 H CB 1.385 30.694 29.762 -0.755 0.000 1.838 147 H HN 0.741 nan 8.280 nan 0.000 0.550 148 W N 2.074 123.471 121.300 0.162 0.000 2.437 148 W HA 0.265 4.926 4.660 0.001 0.000 0.312 148 W C -0.119 176.495 176.519 0.158 0.000 1.242 148 W CA -0.243 57.208 57.345 0.178 0.000 1.340 148 W CB -0.078 29.444 29.460 0.103 0.000 1.327 148 W HN 0.310 nan 8.180 nan 0.000 0.476 149 F N 2.996 123.039 119.950 0.156 0.000 2.399 149 F HA 0.070 4.598 4.527 0.002 0.000 0.342 149 F C 1.079 176.942 175.800 0.105 0.000 1.106 149 F CA -0.689 57.356 58.000 0.075 0.000 1.196 149 F CB 0.601 39.571 39.000 -0.049 0.000 1.163 149 F HN 0.261 nan 8.300 nan 0.000 0.547 150 N N 2.860 121.657 118.700 0.163 0.000 2.458 150 N HA 0.161 4.901 4.740 0.002 0.000 0.258 150 N C -1.348 174.238 175.510 0.127 0.000 1.219 150 N CA -0.139 52.973 53.050 0.103 0.000 0.902 150 N CB 0.543 39.044 38.487 0.024 0.000 1.076 150 N HN 0.471 nan 8.380 nan 0.000 0.455 151 L N 2.837 124.115 121.223 0.091 0.000 2.343 151 L HA 0.520 4.861 4.340 0.002 0.000 0.278 151 L C -0.934 175.945 176.870 0.014 0.000 0.996 151 L CA -0.291 54.590 54.840 0.068 0.000 0.831 151 L CB 0.955 43.076 42.059 0.103 0.000 1.232 151 L HN 0.810 nan 8.230 nan 0.000 0.413 152 E N 3.978 124.175 120.200 -0.005 0.000 2.429 152 E HA 0.615 4.966 4.350 0.002 0.000 0.276 152 E C -1.435 175.100 176.600 -0.108 0.000 0.953 152 E CA -1.195 55.176 56.400 -0.050 0.000 0.787 152 E CB 1.968 31.648 29.700 -0.034 0.000 1.307 152 E HN 0.554 nan 8.360 nan 0.000 0.458 153 R N 1.117 121.506 120.500 -0.186 0.000 2.621 153 R HA 0.458 4.799 4.340 0.002 0.000 0.292 153 R C -1.657 174.426 176.300 -0.362 0.000 0.969 153 R CA -0.646 55.338 56.100 -0.193 0.000 0.887 153 R CB 1.481 31.740 30.300 -0.069 0.000 1.180 153 R HN 0.757 nan 8.270 nan 0.000 0.450 154 H N 2.069 121.150 119.070 0.020 0.000 2.744 154 H HA 0.340 4.897 4.556 0.001 0.000 0.339 154 H C 0.757 176.125 175.328 0.067 0.000 1.004 154 H CA 0.471 56.545 56.048 0.044 0.000 1.257 154 H CB 2.128 31.910 29.762 0.033 0.000 1.552 154 H HN 1.014 nan 8.280 nan 0.000 0.522 155 G N 2.646 111.529 108.800 0.138 0.000 2.690 155 G HA2 -0.448 3.513 3.960 0.002 0.000 0.334 155 G HA3 -0.448 3.513 3.960 0.002 0.000 0.334 155 G C 1.034 175.964 174.900 0.049 0.000 1.250 155 G CA 1.075 46.235 45.100 0.101 0.000 0.994 155 G HN 0.773 nan 8.290 nan 0.000 0.549 156 Q N 0.607 120.407 119.800 -0.000 0.000 2.246 156 Q HA 0.403 4.744 4.340 0.002 0.000 0.202 156 Q C 0.375 176.168 176.000 -0.345 0.000 0.883 156 Q CA 0.303 56.017 55.803 -0.148 0.000 0.952 156 Q CB 0.067 28.697 28.738 -0.181 0.000 1.078 156 Q HN 0.791 nan 8.270 nan 0.000 0.493 157 H N 0.617 119.668 119.070 -0.032 0.000 2.569 157 H HA 0.554 5.111 4.556 0.002 0.000 0.357 157 H C -0.592 174.656 175.328 -0.133 0.000 1.153 157 H CA -0.881 55.129 56.048 -0.064 0.000 1.193 157 H CB 1.700 31.453 29.762 -0.015 0.000 1.602 157 H HN 0.320 nan 8.280 nan 0.000 0.523 158 I N -1.075 119.448 120.570 -0.079 0.000 2.693 158 I HA 0.683 4.854 4.170 0.002 0.000 0.303 158 I C -0.782 175.300 176.117 -0.057 0.000 1.025 158 I CA -0.753 60.431 61.300 -0.195 0.000 1.086 158 I CB 2.427 40.114 38.000 -0.521 0.000 1.268 158 I HN 0.361 nan 8.210 nan 0.000 0.440 159 T N 5.313 119.847 114.554 -0.032 0.000 2.848 159 T HA 0.669 5.020 4.350 0.002 0.000 0.285 159 T C -0.696 174.019 174.700 0.025 0.000 0.995 159 T CA -0.394 61.715 62.100 0.014 0.000 0.970 159 T CB 1.602 70.502 68.868 0.054 0.000 0.976 159 T HN 0.305 nan 8.240 nan 0.000 0.441 160 L N 3.540 124.789 121.223 0.043 0.000 2.319 160 L HA 0.649 4.990 4.340 0.002 0.000 0.281 160 L C 0.255 177.277 176.870 0.253 0.000 1.005 160 L CA -0.376 54.538 54.840 0.123 0.000 0.828 160 L CB 1.481 43.536 42.059 -0.007 0.000 1.227 160 L HN 0.808 nan 8.230 nan 0.000 0.415 161 S N 1.226 117.081 115.700 0.257 0.000 2.548 161 S HA 0.755 5.226 4.470 0.002 0.000 0.286 161 S C -1.046 173.412 174.600 -0.238 0.000 1.098 161 S CA -0.709 57.540 58.200 0.082 0.000 0.930 161 S CB 2.154 65.345 63.200 -0.014 0.000 1.070 161 S HN 0.723 nan 8.310 nan 0.000 0.480 162 H N 0.903 119.589 119.070 -0.639 0.000 3.149 162 H HA 0.275 4.832 4.556 0.002 0.000 0.334 162 H C 0.041 175.056 175.328 -0.523 0.000 1.000 162 H CA 0.066 55.608 56.048 -0.843 0.000 1.415 162 H CB 0.987 29.730 29.762 -1.699 0.000 1.819 162 H HN 1.016 nan 8.280 nan 0.000 0.486 163 E N 2.342 122.029 120.200 -0.855 0.000 3.428 163 E HA -0.315 4.036 4.350 0.002 0.000 0.443 163 E C -0.084 176.340 176.600 -0.292 0.000 1.604 163 E CA 2.162 58.240 56.400 -0.536 0.000 1.328 163 E CB -0.667 28.692 29.700 -0.568 0.000 1.408 163 E HN 0.705 nan 8.360 nan 0.000 0.437 164 D N 0.429 120.706 120.400 -0.206 0.000 2.369 164 D HA 0.131 4.772 4.640 0.002 0.000 0.211 164 D C -0.459 175.811 176.300 -0.050 0.000 1.077 164 D CA 0.200 54.139 54.000 -0.102 0.000 0.842 164 D CB 0.478 41.241 40.800 -0.062 0.000 0.947 164 D HN -0.069 nan 8.370 nan 0.000 0.509 165 V N 1.640 121.514 119.914 -0.067 0.000 2.455 165 V HA 0.143 4.264 4.120 0.002 0.000 0.273 165 V C 0.369 176.460 176.094 -0.005 0.000 1.045 165 V CA -0.109 62.190 62.300 -0.002 0.000 0.976 165 V CB 1.391 33.213 31.823 -0.001 0.000 0.993 165 V HN 0.008 nan 8.190 nan 0.000 0.475 166 E N 5.351 125.568 120.200 0.027 0.000 2.283 166 E HA 0.504 4.855 4.350 0.002 0.000 0.258 166 E C -1.495 175.120 176.600 0.025 0.000 0.893 166 E CA -0.604 55.810 56.400 0.023 0.000 0.798 166 E CB 1.454 31.152 29.700 -0.004 0.000 1.242 166 E HN 0.660 nan 8.360 nan 0.000 0.414 167 I N 3.444 124.025 120.570 0.018 0.000 2.354 167 I HA 0.286 4.457 4.170 0.002 0.000 0.292 167 I C -0.399 175.714 176.117 -0.007 0.000 0.989 167 I CA -0.338 60.957 61.300 -0.008 0.000 1.188 167 I CB 2.101 40.055 38.000 -0.076 0.000 1.342 167 I HN 0.388 nan 8.210 nan 0.000 0.457 168 T N 7.304 121.857 114.554 -0.001 0.000 2.812 168 T HA 0.651 5.002 4.350 0.002 0.000 0.282 168 T C -0.399 174.323 174.700 0.036 0.000 0.990 168 T CA -0.516 61.589 62.100 0.007 0.000 0.960 168 T CB 1.090 69.947 68.868 -0.019 0.000 0.948 168 T HN 0.255 nan 8.240 nan 0.000 0.438 169 L N 2.244 123.496 121.223 0.050 0.000 2.381 169 L HA 0.533 4.874 4.340 0.002 0.000 0.268 169 L C -0.317 176.601 176.870 0.080 0.000 0.997 169 L CA -1.142 53.722 54.840 0.041 0.000 0.818 169 L CB 2.034 44.078 42.059 -0.024 0.000 1.310 169 L HN 0.518 nan 8.230 nan 0.000 0.416 170 D N 2.154 122.581 120.400 0.046 0.000 2.295 170 D HA 0.205 4.846 4.640 0.002 0.000 0.248 170 D C 0.759 176.981 176.300 -0.130 0.000 1.154 170 D CA -0.090 53.838 54.000 -0.119 0.000 0.857 170 D CB 1.757 42.525 40.800 -0.053 0.000 1.117 170 D HN 0.441 nan 8.370 nan 0.000 0.468 171 L N 3.459 124.567 121.223 -0.191 0.000 2.376 171 L HA -0.074 4.266 4.340 0.002 0.000 0.219 171 L C 2.191 179.029 176.870 -0.054 0.000 1.133 171 L CA 0.785 55.563 54.840 -0.104 0.000 0.816 171 L CB 0.062 42.063 42.059 -0.096 0.000 0.933 171 L HN 0.295 nan 8.230 nan 0.000 0.449 172 K N -0.793 119.560 120.400 -0.078 0.000 2.166 172 K HA -0.011 4.310 4.320 0.002 0.000 0.201 172 K C 1.918 178.505 176.600 -0.022 0.000 1.052 172 K CA 1.585 57.848 56.287 -0.041 0.000 0.969 172 K CB 0.111 32.583 32.500 -0.046 0.000 0.761 172 K HN 0.328 nan 8.250 nan 0.000 0.459 173 T N -3.123 111.416 114.554 -0.025 0.000 3.001 173 T HA 0.383 4.734 4.350 0.002 0.000 0.251 173 T C 1.119 175.824 174.700 0.009 0.000 1.040 173 T CA 0.351 62.450 62.100 -0.001 0.000 0.985 173 T CB 0.722 69.593 68.868 0.006 0.000 1.011 173 T HN 0.135 nan 8.240 nan 0.000 0.509 174 A N 0.821 123.641 122.820 0.001 0.000 3.172 174 A HA 0.044 4.364 4.320 0.002 0.000 0.263 174 A C 0.962 178.553 177.584 0.011 0.000 1.215 174 A CA 0.743 52.784 52.037 0.008 0.000 1.065 174 A CB -2.470 16.543 19.000 0.022 0.000 1.148 174 A HN 1.804 nan 8.150 nan 0.000 0.904 175 A N 0.209 123.040 122.820 0.019 0.000 2.511 175 A HA 0.535 4.856 4.320 0.002 0.000 0.242 175 A C 0.644 178.248 177.584 0.034 0.000 1.069 175 A CA 1.034 53.089 52.037 0.029 0.000 0.763 175 A CB 0.147 19.172 19.000 0.041 0.000 1.001 175 A HN 1.681 nan 8.150 nan 0.000 0.498 176 S N 1.481 117.196 115.700 0.025 0.000 2.438 176 S HA 0.489 4.960 4.470 0.002 0.000 0.293 176 S C 0.682 175.299 174.600 0.028 0.000 1.141 176 S CA -0.652 57.561 58.200 0.022 0.000 1.080 176 S CB -0.021 63.185 63.200 0.010 0.000 0.978 176 S HN 0.561 nan 8.310 nan 0.000 0.479 177 L N 4.165 125.404 121.223 0.027 0.000 2.616 177 L HA 0.401 4.742 4.340 0.002 0.000 0.229 177 L C 1.322 178.195 176.870 0.004 0.000 1.110 177 L CA -0.222 54.627 54.840 0.015 0.000 0.884 177 L CB -0.149 41.912 42.059 0.003 0.000 1.115 177 L HN 0.660 nan 8.230 nan 0.000 0.481 178 G N 0.054 108.861 108.800 0.011 0.000 2.820 178 G HA2 0.268 4.229 3.960 0.002 0.000 0.291 178 G HA3 0.268 4.229 3.960 0.002 0.000 0.291 178 G C 0.689 175.608 174.900 0.031 0.000 1.323 178 G CA -0.322 44.786 45.100 0.013 0.000 1.055 178 G HN 0.106 nan 8.290 nan 0.000 0.520 179 K N -0.761 119.659 120.400 0.034 0.000 2.103 179 K HA -0.067 4.254 4.320 0.002 0.000 0.207 179 K C -0.240 176.409 176.600 0.082 0.000 1.048 179 K CA 1.112 57.429 56.287 0.051 0.000 0.930 179 K CB -0.197 32.330 32.500 0.045 0.000 0.716 179 K HN 0.280 nan 8.250 nan 0.000 0.444 180 D N 2.649 123.109 120.400 0.099 0.000 2.348 180 D HA 0.052 4.693 4.640 0.002 0.000 0.253 180 D C 0.031 176.417 176.300 0.144 0.000 1.161 180 D CA 0.349 54.449 54.000 0.167 0.000 0.876 180 D CB 1.556 42.456 40.800 0.165 0.000 1.160 180 D HN 0.377 nan 8.370 nan 0.000 0.459 181 T N -0.812 113.857 114.554 0.190 0.000 2.930 181 T HA 0.680 5.031 4.350 0.002 0.000 0.290 181 T C 0.029 174.804 174.700 0.126 0.000 1.052 181 T CA -0.949 61.220 62.100 0.114 0.000 1.017 181 T CB 1.281 70.194 68.868 0.075 0.000 1.137 181 T HN 0.158 nan 8.240 nan 0.000 0.511 182 L N 1.266 122.499 121.223 0.018 0.000 2.334 182 L HA 0.732 5.072 4.340 0.002 0.000 0.275 182 L C 0.713 177.434 176.870 -0.249 0.000 1.036 182 L CA -1.283 53.529 54.840 -0.048 0.000 0.807 182 L CB 1.497 43.533 42.059 -0.038 0.000 1.231 182 L HN 1.002 nan 8.230 nan 0.000 0.438 183 A N 1.960 124.526 122.820 -0.423 0.000 2.304 183 A HA 0.674 4.995 4.320 0.002 0.000 0.271 183 A C 0.076 176.946 177.584 -1.189 0.000 1.091 183 A CA -0.177 51.262 52.037 -0.996 0.000 0.812 183 A CB 0.109 18.584 19.000 -0.875 0.000 1.056 183 A HN 0.645 nan 8.150 nan 0.000 0.489 184 F N -0.782 118.147 119.950 -1.702 0.000 2.512 184 F HA -0.346 4.182 4.527 0.001 0.000 0.290 184 F C 1.228 176.700 175.800 -0.545 0.000 1.459 184 F CA 2.375 59.779 58.000 -0.993 0.000 1.366 184 F CB -0.995 37.634 39.000 -0.618 0.000 3.242 184 F HN 0.689 nan 8.300 nan 0.000 0.190 185 D N -1.074 119.299 120.400 -0.046 0.000 2.525 185 D HA 0.165 4.806 4.640 0.002 0.000 0.229 185 D C 0.902 177.147 176.300 -0.091 0.000 1.202 185 D CA 0.236 54.189 54.000 -0.079 0.000 0.828 185 D CB -1.261 39.506 40.800 -0.055 0.000 1.008 185 D HN 0.731 nan 8.370 nan 0.000 0.493 186 H N 0.387 119.330 119.070 -0.212 0.000 2.457 186 H HA -0.127 4.430 4.556 0.001 0.000 0.297 186 H C 1.958 177.179 175.328 -0.179 0.000 1.092 186 H CA 1.188 57.114 56.048 -0.205 0.000 1.309 186 H CB 0.390 30.076 29.762 -0.126 0.000 1.382 186 H HN 0.274 nan 8.280 nan 0.000 0.535 187 S N 0.898 116.581 115.700 -0.028 0.000 2.383 187 S HA -0.152 4.319 4.470 0.002 0.000 0.227 187 S C 1.808 176.376 174.600 -0.053 0.000 1.026 187 S CA 1.001 59.177 58.200 -0.040 0.000 0.981 187 S CB -0.073 63.109 63.200 -0.031 0.000 0.818 187 S HN 0.475 nan 8.310 nan 0.000 0.472 188 E N 1.268 121.418 120.200 -0.083 0.000 2.077 188 E HA -0.057 4.294 4.350 0.002 0.000 0.193 188 E C 2.040 178.580 176.600 -0.100 0.000 0.989 188 E CA 1.499 57.868 56.400 -0.052 0.000 0.800 188 E CB -0.428 29.273 29.700 0.001 0.000 0.746 188 E HN 0.619 nan 8.360 nan 0.000 0.452 189 I N 0.966 121.324 120.570 -0.354 0.000 2.179 189 I HA -0.286 3.885 4.170 0.002 0.000 0.242 189 I C 2.410 178.500 176.117 -0.047 0.000 1.088 189 I CA 1.141 62.273 61.300 -0.280 0.000 1.357 189 I CB -0.387 37.341 38.000 -0.454 0.000 1.051 189 I HN 0.105 nan 8.210 nan 0.000 0.409 190 I N 1.269 121.809 120.570 -0.050 0.000 2.208 190 I HA -0.283 3.888 4.170 0.002 0.000 0.245 190 I C 2.616 178.793 176.117 0.099 0.000 1.097 190 I CA 1.828 63.144 61.300 0.026 0.000 1.363 190 I CB -0.384 37.618 38.000 0.004 0.000 1.051 190 I HN 0.316 nan 8.210 nan 0.000 0.413 191 I N -0.819 119.791 120.570 0.066 0.000 2.439 191 I HA -0.177 3.994 4.170 0.002 0.000 0.251 191 I C 2.403 178.605 176.117 0.142 0.000 1.139 191 I CA 1.362 62.723 61.300 0.102 0.000 1.438 191 I CB -0.366 37.655 38.000 0.035 0.000 1.085 191 I HN -0.022 nan 8.210 nan 0.000 0.427 192 K N 1.674 122.142 120.400 0.114 0.000 2.032 192 K HA -0.100 4.221 4.320 0.002 0.000 0.209 192 K C 2.274 178.944 176.600 0.116 0.000 1.048 192 K CA 1.877 58.227 56.287 0.106 0.000 0.927 192 K CB -0.385 32.199 32.500 0.140 0.000 0.712 192 K HN 0.511 nan 8.250 nan 0.000 0.441 193 A N -0.030 122.870 122.820 0.134 0.000 1.902 193 A HA -0.163 4.158 4.320 0.002 0.000 0.217 193 A C 2.104 179.794 177.584 0.178 0.000 1.181 193 A CA 1.434 53.547 52.037 0.128 0.000 0.623 193 A CB -0.827 18.245 19.000 0.121 0.000 0.818 193 A HN 0.446 nan 8.150 nan 0.000 0.443 194 F N 1.129 121.159 119.950 0.133 0.000 2.102 194 F HA -0.192 4.336 4.527 0.001 0.000 0.298 194 F C 2.140 178.021 175.800 0.135 0.000 1.105 194 F CA 2.050 60.179 58.000 0.215 0.000 1.239 194 F CB -0.109 38.995 39.000 0.172 0.000 0.991 194 F HN 0.201 nan 8.300 nan 0.000 0.474 195 N N 0.228 119.107 118.700 0.299 0.000 2.244 195 N HA -0.166 4.575 4.740 0.002 0.000 0.183 195 N C 1.883 177.410 175.510 0.030 0.000 1.016 195 N CA 0.901 54.052 53.050 0.168 0.000 0.866 195 N CB -0.424 38.141 38.487 0.130 0.000 0.980 195 N HN 0.186 nan 8.380 nan 0.000 0.430 196 R N 1.027 121.535 120.500 0.014 0.000 2.073 196 R HA -0.010 4.331 4.340 0.002 0.000 0.234 196 R C 1.893 178.109 176.300 -0.139 0.000 1.134 196 R CA 1.070 57.147 56.100 -0.038 0.000 0.952 196 R CB -0.734 29.560 30.300 -0.011 0.000 0.850 196 R HN -0.027 nan 8.270 nan 0.000 0.433 197 V N -0.271 119.500 119.914 -0.238 0.000 2.261 197 V HA -0.242 3.879 4.120 0.002 0.000 0.246 197 V C 2.370 178.132 176.094 -0.554 0.000 1.047 197 V CA 1.891 63.889 62.300 -0.504 0.000 1.015 197 V CB -0.546 30.717 31.823 -0.932 0.000 0.642 197 V HN 0.206 nan 8.190 nan 0.000 0.446 198 V N 0.719 120.369 119.914 -0.440 0.000 2.250 198 V HA -0.340 3.781 4.120 0.002 0.000 0.250 198 V C 2.158 178.140 176.094 -0.186 0.000 1.060 198 V CA 2.511 64.655 62.300 -0.260 0.000 1.030 198 V CB -0.797 30.999 31.823 -0.045 0.000 0.643 198 V HN 0.610 nan 8.190 nan 0.000 0.445 199 D N -0.822 119.508 120.400 -0.116 0.000 2.317 199 D HA 0.019 4.660 4.640 0.002 0.000 0.211 199 D C 1.117 177.373 176.300 -0.074 0.000 0.966 199 D CA 0.698 54.671 54.000 -0.045 0.000 0.876 199 D CB 0.113 40.917 40.800 0.006 0.000 0.927 199 D HN 0.492 nan 8.370 nan 0.000 0.519 203 H N -0.199 118.743 119.070 -0.213 0.000 2.986 203 H HA 0.398 4.955 4.556 0.002 0.000 0.267 203 H C 0.223 175.180 175.328 -0.618 0.000 1.072 203 H CA 0.096 55.945 56.048 -0.332 0.000 1.202 203 H CB 1.054 30.759 29.762 -0.095 0.000 1.535 203 H HN -0.037 nan 8.280 nan 0.000 0.522 204 E N 2.241 122.019 120.200 -0.702 0.000 2.874 204 E HA 0.184 4.535 4.350 0.002 0.000 0.320 204 E C -2.667 173.683 176.600 -0.417 0.000 1.141 204 E CA -1.683 54.421 56.400 -0.494 0.000 0.774 204 E CB 1.531 31.080 29.700 -0.250 0.000 1.542 204 E HN 0.090 nan 8.360 nan 0.000 0.380 205 P HA 0.004 nan 4.420 nan 0.000 0.235 205 P C 0.685 177.854 177.300 -0.218 0.000 1.725 205 P CA 0.011 62.993 63.100 -0.197 0.000 0.894 205 P CB 0.200 31.961 31.700 0.101 0.000 1.704 206 Q N 0.380 120.031 119.800 -0.247 0.000 2.268 206 Q HA -0.166 4.175 4.340 0.002 0.000 0.210 206 Q C 1.648 177.223 176.000 -0.709 0.000 0.988 206 Q CA 1.297 56.943 55.803 -0.262 0.000 0.883 206 Q CB -0.340 28.358 28.738 -0.067 0.000 0.911 206 Q HN 0.128 nan 8.270 nan 0.000 0.430 207 V N 0.564 119.926 119.914 -0.920 0.000 2.688 207 V HA -0.210 3.911 4.120 0.002 0.000 0.256 207 V C 1.814 177.426 176.094 -0.803 0.000 1.084 207 V CA 1.361 62.862 62.300 -1.332 0.000 1.103 207 V CB -0.264 30.995 31.823 -0.939 0.000 0.688 207 V HN 0.423 nan 8.190 nan 0.000 0.480 208 L N -0.604 120.307 121.223 -0.521 0.000 2.552 208 L HA -0.074 4.267 4.340 0.002 0.000 0.227 208 L C 2.412 179.091 176.870 -0.318 0.000 1.146 208 L CA 0.739 55.305 54.840 -0.458 0.000 0.858 208 L CB -0.498 41.181 42.059 -0.633 0.000 0.969 208 L HN 0.408 nan 8.230 nan 0.000 0.451 209 Q N -0.101 119.551 119.800 -0.246 0.000 2.364 209 Q HA -0.151 4.190 4.340 0.002 0.000 0.209 209 Q C 2.253 178.255 176.000 0.002 0.000 0.977 209 Q CA 1.435 57.208 55.803 -0.050 0.000 0.885 209 Q CB -0.141 28.623 28.738 0.042 0.000 0.941 209 Q HN 0.633 nan 8.270 nan 0.000 0.464 210 V N -2.388 117.493 119.914 -0.055 0.000 2.913 210 V HA -0.151 3.970 4.120 0.002 0.000 0.260 210 V C 1.633 177.754 176.094 0.044 0.000 1.098 210 V CA 1.267 63.606 62.300 0.065 0.000 1.121 210 V CB -0.604 31.296 31.823 0.128 0.000 0.714 210 V HN 0.295 nan 8.190 nan 0.000 0.487 211 L N 1.160 122.360 121.223 -0.039 0.000 2.599 211 L HA 0.456 4.797 4.340 0.002 0.000 0.230 211 L C 1.650 178.564 176.870 0.074 0.000 1.141 211 L CA 0.572 55.409 54.840 -0.004 0.000 0.877 211 L CB -1.041 40.973 42.059 -0.076 0.000 1.009 211 L HN 0.686 nan 8.230 nan 0.000 0.447 212 G N 1.758 110.603 108.800 0.075 0.000 2.512 212 G HA2 -0.378 3.583 3.960 0.002 0.000 0.254 212 G HA3 -0.378 3.583 3.960 0.002 0.000 0.254 212 G C 0.689 175.644 174.900 0.092 0.000 1.199 212 G CA 0.319 45.464 45.100 0.076 0.000 0.941 212 G HN 0.406 nan 8.290 nan 0.000 0.569 213 K N 0.748 121.187 120.400 0.065 0.000 2.288 213 K HA 0.205 4.526 4.320 0.002 0.000 0.201 213 K C 0.626 177.239 176.600 0.022 0.000 1.048 213 K CA 1.934 58.248 56.287 0.044 0.000 0.956 213 K CB -0.083 32.430 32.500 0.021 0.000 0.746 213 K HN 0.984 nan 8.250 nan 0.000 0.461 214 D N -0.459 119.963 120.400 0.036 0.000 2.622 214 D HA 0.404 5.045 4.640 0.002 0.000 0.255 214 D C -0.868 175.460 176.300 0.046 0.000 1.246 214 D CA -0.978 52.982 54.000 -0.067 0.000 0.795 214 D CB 0.732 41.460 40.800 -0.121 0.000 1.369 214 D HN 0.096 nan 8.370 nan 0.000 0.425 215 F N -2.316 117.606 119.950 -0.048 0.000 2.678 215 F HA 0.706 5.234 4.527 0.002 0.000 0.308 215 F C -0.390 175.413 175.800 0.005 0.000 1.118 215 F CA -0.934 57.027 58.000 -0.065 0.000 0.959 215 F CB 1.223 40.132 39.000 -0.152 0.000 1.305 215 F HN 0.444 nan 8.300 nan 0.000 0.443 216 T N -0.521 114.174 114.554 0.234 0.000 2.899 216 T HA 0.431 4.782 4.350 0.002 0.000 0.284 216 T C 0.914 175.782 174.700 0.281 0.000 1.004 216 T CA -0.412 61.833 62.100 0.243 0.000 1.043 216 T CB 1.314 70.277 68.868 0.158 0.000 1.013 216 T HN 0.658 nan 8.240 nan 0.000 0.518 217 I N 1.379 122.107 120.570 0.263 0.000 2.194 217 I HA -0.177 3.994 4.170 0.002 0.000 0.246 217 I C 2.889 179.109 176.117 0.172 0.000 1.093 217 I CA 1.701 63.134 61.300 0.222 0.000 1.355 217 I CB -0.756 37.350 38.000 0.177 0.000 1.046 217 I HN 0.815 nan 8.210 nan 0.000 0.413 218 T N -0.272 114.397 114.554 0.193 0.000 2.746 218 T HA -0.194 4.157 4.350 0.002 0.000 0.267 218 T C 1.791 176.440 174.700 -0.085 0.000 1.039 218 T CA 1.513 63.663 62.100 0.084 0.000 1.142 218 T CB -0.275 68.645 68.868 0.087 0.000 0.866 218 T HN 0.428 nan 8.240 nan 0.000 0.444 219 E N 1.020 121.184 120.200 -0.059 0.000 2.058 219 E HA -0.093 4.258 4.350 0.002 0.000 0.194 219 E C 2.552 178.995 176.600 -0.261 0.000 0.997 219 E CA 1.074 57.382 56.400 -0.155 0.000 0.801 219 E CB -0.249 29.409 29.700 -0.070 0.000 0.746 219 E HN 0.478 nan 8.360 nan 0.000 0.450 220 A N 1.234 123.927 122.820 -0.211 0.000 1.902 220 A HA -0.222 4.099 4.320 0.002 0.000 0.217 220 A C 2.092 179.516 177.584 -0.267 0.000 1.181 220 A CA 1.659 53.540 52.037 -0.260 0.000 0.623 220 A CB -0.456 18.433 19.000 -0.185 0.000 0.818 220 A HN 0.075 nan 8.150 nan 0.000 0.443 221 R N -0.166 120.022 120.500 -0.521 0.000 2.096 221 R HA -0.120 4.220 4.340 0.002 0.000 0.235 221 R C 2.109 178.223 176.300 -0.310 0.000 1.127 221 R CA 1.769 57.350 56.100 -0.865 0.000 0.968 221 R CB -0.208 29.611 30.300 -0.803 0.000 0.861 221 R HN 0.532 nan 8.270 nan 0.000 0.440 222 K N -0.413 119.839 120.400 -0.246 0.000 2.063 222 K HA -0.124 4.197 4.320 0.002 0.000 0.208 222 K C 1.956 178.513 176.600 -0.072 0.000 1.048 222 K CA 1.645 57.823 56.287 -0.181 0.000 0.928 222 K CB -0.038 32.268 32.500 -0.324 0.000 0.713 222 K HN 0.043 nan 8.250 nan 0.000 0.442 223 V N 0.868 120.692 119.914 -0.150 0.000 2.237 223 V HA -0.245 3.876 4.120 0.002 0.000 0.245 223 V C 2.027 178.257 176.094 0.227 0.000 1.046 223 V CA 1.758 64.042 62.300 -0.027 0.000 1.007 223 V CB -0.591 31.144 31.823 -0.147 0.000 0.638 223 V HN 0.136 nan 8.190 nan 0.000 0.445 224 F N 1.052 120.993 119.950 -0.016 0.000 2.120 224 F HA -0.245 4.283 4.527 0.002 0.000 0.300 224 F C 2.477 178.325 175.800 0.080 0.000 1.095 224 F CA 1.492 59.526 58.000 0.056 0.000 1.249 224 F CB -1.251 37.776 39.000 0.045 0.000 0.995 224 F HN 0.104 nan 8.300 nan 0.000 0.480 225 A N -0.311 122.635 122.820 0.210 0.000 1.940 225 A HA -0.199 4.122 4.320 0.002 0.000 0.219 225 A C 2.345 180.009 177.584 0.134 0.000 1.176 225 A CA 1.526 53.660 52.037 0.161 0.000 0.631 225 A CB -0.458 18.648 19.000 0.177 0.000 0.814 225 A HN 0.138 nan 8.150 nan 0.000 0.446 226 K N -0.835 119.634 120.400 0.115 0.000 2.057 226 K HA -0.075 4.246 4.320 0.002 0.000 0.207 226 K C 1.545 178.127 176.600 -0.030 0.000 1.049 226 K CA 1.259 57.555 56.287 0.015 0.000 0.931 226 K CB -0.670 31.807 32.500 -0.038 0.000 0.714 226 K HN 0.567 nan 8.250 nan 0.000 0.440 227 F N 0.840 120.801 119.950 0.018 0.000 2.325 227 F HA -0.001 4.527 4.527 0.001 0.000 0.299 227 F C 2.116 177.961 175.800 0.076 0.000 1.090 227 F CA 0.635 58.582 58.000 -0.088 0.000 1.392 227 F CB -0.264 38.487 39.000 -0.414 0.000 1.053 227 F HN -0.117 nan 8.300 nan 0.000 0.521 228 L N -0.987 120.364 121.223 0.215 0.000 2.341 228 L HA 0.168 4.509 4.340 0.002 0.000 0.214 228 L C 1.678 178.630 176.870 0.137 0.000 1.115 228 L CA 0.771 55.713 54.840 0.170 0.000 0.820 228 L CB -0.754 41.395 42.059 0.151 0.000 0.944 228 L HN 0.297 nan 8.230 nan 0.000 0.452 229 G N 0.982 109.845 108.800 0.105 0.000 2.182 229 G HA2 -0.203 3.758 3.960 0.002 0.000 0.248 229 G HA3 -0.203 3.758 3.960 0.002 0.000 0.248 229 G C 0.002 174.904 174.900 0.004 0.000 1.042 229 G CA 0.219 45.326 45.100 0.011 0.000 0.775 229 G HN 0.284 nan 8.290 nan 0.000 0.501 230 V N -3.660 116.276 119.914 0.037 0.000 3.074 230 V HA 0.840 4.960 4.120 0.002 0.000 0.314 230 V C 0.186 176.303 176.094 0.039 0.000 1.117 230 V CA -1.296 61.026 62.300 0.038 0.000 1.014 230 V CB 2.114 33.969 31.823 0.054 0.000 1.057 230 V HN 0.172 nan 8.190 nan 0.000 0.438 231 D N 1.161 121.565 120.400 0.007 0.000 2.417 231 D HA 0.073 4.714 4.640 0.002 0.000 0.250 231 D C 0.920 177.183 176.300 -0.061 0.000 1.166 231 D CA 0.299 54.272 54.000 -0.045 0.000 0.881 231 D CB 0.965 41.702 40.800 -0.106 0.000 1.164 231 D HN 0.815 nan 8.370 nan 0.000 0.467 232 Y N 3.989 124.291 120.300 0.004 0.000 2.315 232 Y HA -0.139 4.412 4.550 0.001 0.000 0.288 232 Y C 1.793 177.681 175.900 -0.020 0.000 1.154 232 Y CA 1.014 59.102 58.100 -0.021 0.000 1.229 232 Y CB -0.371 38.072 38.460 -0.029 0.000 0.980 232 Y HN 0.314 nan 8.280 nan 0.000 0.540 233 R N 0.838 120.925 120.500 -0.688 0.000 2.237 233 R HA -0.075 4.266 4.340 0.002 0.000 0.219 233 R C 2.088 178.299 176.300 -0.148 0.000 1.080 233 R CA 1.196 57.061 56.100 -0.392 0.000 0.995 233 R CB -0.471 29.574 30.300 -0.425 0.000 0.875 233 R HN 0.607 nan 8.270 nan 0.000 0.462 234 S N 0.201 115.837 115.700 -0.107 0.000 2.548 234 S HA 0.140 4.611 4.470 0.002 0.000 0.215 234 S C 0.839 175.443 174.600 0.006 0.000 0.976 234 S CA -0.277 57.902 58.200 -0.036 0.000 0.908 234 S CB 0.069 63.255 63.200 -0.023 0.000 0.781 234 S HN 0.096 nan 8.310 nan 0.000 0.519 235 I N 3.117 123.696 120.570 0.014 0.000 2.322 235 I HA 0.222 4.393 4.170 0.002 0.000 0.292 235 I C -0.045 176.105 176.117 0.055 0.000 1.060 235 I CA -0.601 60.719 61.300 0.033 0.000 1.309 235 I CB 0.596 38.589 38.000 -0.012 0.000 1.415 235 I HN 0.128 nan 8.210 nan 0.000 0.492 236 D N 4.515 124.962 120.400 0.078 0.000 2.450 236 D HA -0.111 4.530 4.640 0.002 0.000 0.247 236 D C 1.222 177.610 176.300 0.147 0.000 1.162 236 D CA 0.477 54.537 54.000 0.100 0.000 0.879 236 D CB 0.693 41.542 40.800 0.083 0.000 1.163 236 D HN 0.511 nan 8.370 nan 0.000 0.472 237 H N 2.328 121.442 119.070 0.072 0.000 2.326 237 H HA -0.097 4.460 4.556 0.002 0.000 0.301 237 H C 1.993 177.406 175.328 0.142 0.000 1.081 237 H CA 2.042 58.151 56.048 0.102 0.000 1.334 237 H CB 0.025 29.833 29.762 0.078 0.000 1.385 237 H HN 0.371 nan 8.280 nan 0.000 0.504 238 S N -0.228 115.574 115.700 0.169 0.000 2.356 238 S HA -0.188 4.283 4.470 0.002 0.000 0.223 238 S C 1.979 176.590 174.600 0.017 0.000 1.032 238 S CA 1.603 59.853 58.200 0.084 0.000 1.005 238 S CB -0.322 62.949 63.200 0.118 0.000 0.867 238 S HN 0.554 nan 8.310 nan 0.000 0.449 239 N N 0.569 119.296 118.700 0.045 0.000 2.166 239 N HA -0.042 4.699 4.740 0.002 0.000 0.186 239 N C 1.363 176.872 175.510 -0.002 0.000 1.019 239 N CA 1.146 54.208 53.050 0.021 0.000 0.856 239 N CB -0.805 37.709 38.487 0.045 0.000 0.993 239 N HN 0.525 nan 8.380 nan 0.000 0.426 240 F N 2.217 122.097 119.950 -0.116 0.000 2.043 240 F HA -0.214 4.314 4.527 0.001 0.000 0.297 240 F C 2.355 178.020 175.800 -0.224 0.000 1.121 240 F CA 1.696 59.587 58.000 -0.182 0.000 1.199 240 F CB -0.253 38.623 39.000 -0.206 0.000 0.968 240 F HN -0.078 nan 8.300 nan 0.000 0.478 241 K N 0.283 120.568 120.400 -0.192 0.000 2.044 241 K HA -0.251 4.070 4.320 0.002 0.000 0.210 241 K C 2.390 178.821 176.600 -0.281 0.000 1.049 241 K CA 1.597 57.732 56.287 -0.252 0.000 0.927 241 K CB -0.238 32.156 32.500 -0.177 0.000 0.713 241 K HN 0.087 nan 8.250 nan 0.000 0.443 242 K N 0.579 120.859 120.400 -0.200 0.000 2.032 242 K HA -0.084 4.237 4.320 0.002 0.000 0.209 242 K C 0.923 177.379 176.600 -0.241 0.000 1.048 242 K CA 1.118 57.300 56.287 -0.175 0.000 0.927 242 K CB -0.307 32.130 32.500 -0.105 0.000 0.712 242 K HN 0.254 nan 8.250 nan 0.000 0.441 246 Q N 0.176 119.623 119.800 -0.588 0.000 2.458 246 Q HA -0.163 4.177 4.340 0.002 0.000 0.215 246 Q C 0.786 176.360 176.000 -0.710 0.000 0.989 246 Q CA 1.934 57.367 55.803 -0.617 0.000 0.895 246 Q CB -0.490 27.820 28.738 -0.713 0.000 0.934 246 Q HN 0.712 nan 8.270 nan 0.000 0.475 247 Y N -1.014 119.041 120.300 -0.407 0.000 2.444 247 Y HA 0.318 4.869 4.550 0.002 0.000 0.249 247 Y C -0.070 175.906 175.900 0.127 0.000 1.134 247 Y CA -0.736 57.236 58.100 -0.214 0.000 1.261 247 Y CB 0.679 38.980 38.460 -0.264 0.000 1.143 247 Y HN -0.001 nan 8.280 nan 0.000 0.523 248 F N 0.794 120.808 119.950 0.106 0.000 2.492 248 F HA 0.487 5.015 4.527 0.002 0.000 0.327 248 F C 0.129 176.020 175.800 0.152 0.000 1.079 248 F CA -2.406 55.685 58.000 0.151 0.000 0.967 248 F CB 0.981 40.020 39.000 0.064 0.000 1.169 248 F HN -0.150 nan 8.300 nan 0.000 0.472 249 E N 1.081 121.491 120.200 0.349 0.000 2.158 249 E HA 0.206 4.557 4.350 0.002 0.000 0.271 249 E C -0.831 175.833 176.600 0.107 0.000 0.911 249 E CA -0.735 55.778 56.400 0.189 0.000 0.767 249 E CB 1.861 31.614 29.700 0.090 0.000 1.120 249 E HN 0.548 nan 8.360 nan 0.000 0.405 250 E N 3.082 123.285 120.200 0.005 0.000 2.493 250 E HA -0.036 4.315 4.350 0.002 0.000 0.255 250 E C 0.514 176.977 176.600 -0.228 0.000 0.999 250 E CA 0.195 56.415 56.400 -0.299 0.000 0.934 250 E CB 0.812 30.377 29.700 -0.225 0.000 0.940 250 E HN 0.428 nan 8.360 nan 0.000 0.473 251 L N 1.830 122.872 121.223 -0.302 0.000 2.129 251 L HA 0.193 4.534 4.340 0.002 0.000 0.200 251 L C 1.408 178.171 176.870 -0.180 0.000 1.159 251 L CA 1.034 55.755 54.840 -0.199 0.000 0.795 251 L CB -0.243 41.701 42.059 -0.192 0.000 0.951 251 L HN 0.687 nan 8.230 nan 0.000 0.463 252 G N -1.408 107.273 108.800 -0.198 0.000 3.454 252 G HA2 0.299 4.259 3.960 0.002 0.000 0.162 252 G HA3 0.299 4.259 3.960 0.002 0.000 0.162 252 G C -1.176 173.630 174.900 -0.157 0.000 1.223 252 G CA -0.273 44.733 45.100 -0.157 0.000 1.394 252 G HN 0.299 nan 8.290 nan 0.000 0.709 261 P HA 0.600 nan 4.420 nan 0.000 0.287 261 P C -0.944 176.355 177.300 -0.002 0.000 1.307 261 P CA -0.197 62.900 63.100 -0.005 0.000 0.777 261 P CB 1.627 33.320 31.700 -0.012 0.000 0.883 262 S N 2.321 118.023 115.700 0.004 0.000 2.565 262 S HA 0.181 4.652 4.470 0.002 0.000 0.276 262 S C 0.248 174.851 174.600 0.003 0.000 1.326 262 S CA -0.487 57.725 58.200 0.020 0.000 1.045 262 S CB 0.264 63.485 63.200 0.036 0.000 0.918 262 S HN 0.218 nan 8.310 nan 0.000 0.505 263 K N 3.192 123.603 120.400 0.020 0.000 2.416 263 K HA 0.240 4.561 4.320 0.002 0.000 0.283 263 K C 0.114 176.652 176.600 -0.104 0.000 1.037 263 K CA 0.132 56.381 56.287 -0.062 0.000 0.995 263 K CB -0.033 32.437 32.500 -0.050 0.000 0.938 263 K HN 0.541 nan 8.250 nan 0.000 0.475 264 I N 0.198 120.612 120.570 -0.260 0.000 2.607 264 I HA 0.529 4.700 4.170 0.002 0.000 0.305 264 I C -0.823 174.914 176.117 -0.634 0.000 0.995 264 I CA -0.987 60.135 61.300 -0.296 0.000 1.148 264 I CB 1.195 39.083 38.000 -0.188 0.000 1.323 264 I HN 0.387 nan 8.210 nan 0.000 0.461 265 Y N 1.885 121.887 120.300 -0.497 0.000 2.634 265 Y HA 0.600 5.151 4.550 0.002 0.000 0.340 265 Y C -0.348 174.971 175.900 -0.968 0.000 1.058 265 Y CA -0.709 56.991 58.100 -0.666 0.000 1.081 265 Y CB 1.929 39.892 38.460 -0.828 0.000 1.295 265 Y HN 0.607 nan 8.280 nan 0.000 0.487 266 Q N 0.664 120.206 119.800 -0.430 0.000 2.421 266 Q HA 0.567 4.908 4.340 0.002 0.000 0.280 266 Q C -1.700 174.330 176.000 0.050 0.000 1.085 266 Q CA -0.888 54.768 55.803 -0.245 0.000 0.807 266 Q CB 2.041 30.728 28.738 -0.084 0.000 1.405 266 Q HN 0.704 nan 8.270 nan 0.000 0.419 267 L N 3.332 124.707 121.223 0.253 0.000 2.490 267 L HA 0.109 4.450 4.340 0.002 0.000 0.274 267 L C 0.383 177.393 176.870 0.233 0.000 1.201 267 L CA 0.300 55.345 54.840 0.341 0.000 0.869 267 L CB 0.102 42.324 42.059 0.273 0.000 1.123 267 L HN 0.604 nan 8.230 nan 0.000 0.484 268 K N 1.589 122.142 120.400 0.255 0.000 2.117 268 K HA 0.815 5.136 4.320 0.002 0.000 0.240 268 K C -0.072 176.615 176.600 0.146 0.000 1.031 268 K CA -0.348 56.039 56.287 0.168 0.000 0.909 268 K CB 0.532 33.116 32.500 0.141 0.000 1.097 268 K HN 0.668 nan 8.250 nan 0.000 0.492 269 T N 0.000 114.619 114.554 0.108 0.000 3.816 269 T HA 0.000 4.351 4.350 0.002 0.000 0.228 269 T CA 0.000 62.155 62.100 0.092 0.000 1.349 269 T CB 0.000 68.917 68.868 0.082 0.000 0.612 269 T HN 0.000 nan 8.240 nan 0.000 0.658