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 2je5_1_A DATA FIRST_RESID 106 DATA SEQUENCE SEITYSDGTX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDYLYFTTLA EAQERMYDYL DATA SEQUENCE AQRDNVSAKE LKNEATQKFY RDLAAKEIEN GGYKITTTID QKIHSAMQSA DATA SEQUENCE VADYGYLLDD GTGRVEVGNV LMDNQTGAIL GFVGGRNYQE NQNNHAFDTK DATA SEQUENCE RSPASTTKPL LAYGIAIDQG LMGSETILSN YPTNFANGNP IMYANSKGTG DATA SEQUENCE MMTLGEALNY SWNIPAYWTY RMLRENGVDV KGYMEKMGYE IPEYGIESLP DATA SEQUENCE MGGGIEVTVA QHTNGYQTLA NNGVYHQKHV ISKIEAADGR VVYEYQDKPV DATA SEQUENCE QVYSKATATI MQGLLREVLS SRVTTTFKSN LTSLNPTLAN ADWIGKTGTT DATA SEQUENCE NQDENMWLML STPRLTLGGW IGHDDNHSLS QQAGYSNNSN YMAHLVNAIQ DATA SEQUENCE QASPSIWGNE RFALDPSVVK SEVLKSTGQK PGKVSVEGKE VEVTGSTVTS DATA SEQUENCE YWANKSGAPA TSYRFAIGGS DADYQNAWSS IVG 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.622 174.600 0.036 0.000 1.055 106 S CA 0.000 58.234 58.200 0.056 0.000 1.107 106 S CB 0.000 63.260 63.200 0.101 0.000 0.593 107 E N 3.184 123.402 120.200 0.030 0.000 2.290 107 E HA 0.599 4.949 4.350 -0.000 0.000 0.274 107 E C -1.070 175.523 176.600 -0.012 0.000 0.889 107 E CA -0.793 55.611 56.400 0.007 0.000 0.760 107 E CB 1.184 30.892 29.700 0.013 0.000 1.206 107 E HN 0.437 nan 8.360 nan 0.000 0.419 108 I N 2.717 123.255 120.570 -0.054 0.000 2.436 108 I HA 0.161 4.331 4.170 -0.000 0.000 0.289 108 I C 0.084 176.159 176.117 -0.070 0.000 1.083 108 I CA -0.000 61.244 61.300 -0.092 0.000 1.372 108 I CB 0.814 38.701 38.000 -0.188 0.000 1.408 108 I HN 0.641 nan 8.210 nan 0.000 0.516 109 T N 3.714 118.250 114.554 -0.029 0.000 2.821 109 T HA 0.338 4.688 4.350 -0.000 0.000 0.307 109 T C -0.171 174.571 174.700 0.069 0.000 1.034 109 T CA -0.624 61.497 62.100 0.034 0.000 0.953 109 T CB 0.102 69.011 68.868 0.068 0.000 0.968 109 T HN 0.238 nan 8.240 nan 0.000 0.462 110 Y N 2.741 123.029 120.300 -0.020 0.000 3.164 110 Y HA -0.196 4.354 4.550 0.000 0.000 0.376 110 Y C 2.201 178.094 175.900 -0.013 0.000 1.166 110 Y CA 1.317 59.406 58.100 -0.018 0.000 1.568 110 Y CB -0.308 38.148 38.460 -0.007 0.000 1.042 110 Y HN 0.996 nan 8.280 nan 0.000 0.596 111 S N 1.093 116.896 115.700 0.173 0.000 2.511 111 S HA -0.347 4.123 4.470 -0.000 0.000 0.282 111 S C 1.707 176.333 174.600 0.043 0.000 1.179 111 S CA 2.301 60.543 58.200 0.070 0.000 1.125 111 S CB -0.214 63.004 63.200 0.030 0.000 1.035 111 S HN 0.919 nan 8.310 nan 0.000 0.452 112 D N -1.979 118.441 120.400 0.033 0.000 2.431 112 D HA 0.252 4.892 4.640 -0.000 0.000 0.227 112 D C 1.357 177.672 176.300 0.026 0.000 1.030 112 D CA 1.135 55.141 54.000 0.010 0.000 0.897 112 D CB -0.460 40.325 40.800 -0.025 0.000 1.058 112 D HN 0.487 nan 8.370 nan 0.000 0.500 113 G N -0.205 108.627 108.800 0.054 0.000 2.825 113 G HA2 0.370 4.330 3.960 -0.000 0.000 0.191 113 G HA3 0.370 4.330 3.960 -0.000 0.000 0.191 113 G C -0.122 174.836 174.900 0.096 0.000 1.708 113 G CA 0.409 45.540 45.100 0.052 0.000 0.813 113 G HN 0.308 nan 8.290 nan 0.000 0.799 338 Y N 1.412 121.641 120.300 -0.118 0.000 2.421 338 Y HA 0.021 4.570 4.550 -0.000 0.000 0.292 338 Y C 2.177 178.295 175.900 0.364 0.000 1.136 338 Y CA 0.737 58.990 58.100 0.255 0.000 1.255 338 Y CB 0.022 38.838 38.460 0.594 0.000 0.991 338 Y HN 0.118 nan 8.280 nan 0.000 0.552 339 L N -0.737 120.744 121.223 0.431 0.000 2.044 339 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 339 L C 2.248 179.180 176.870 0.102 0.000 1.075 339 L CA 1.566 56.617 54.840 0.352 0.000 0.747 339 L CB -1.214 40.873 42.059 0.047 0.000 0.903 339 L HN 0.283 nan 8.230 nan 0.000 0.435 340 Y N 0.236 120.434 120.300 -0.170 0.000 1.993 340 Y HA -0.380 4.170 4.550 -0.000 0.000 0.267 340 Y C 2.283 177.971 175.900 -0.354 0.000 1.155 340 Y CA 2.436 60.322 58.100 -0.356 0.000 1.105 340 Y CB -1.053 37.080 38.460 -0.546 0.000 0.960 340 Y HN 0.236 nan 8.280 nan 0.000 0.486 341 F N -0.062 120.051 119.950 0.272 0.000 2.141 341 F HA -0.304 4.223 4.527 0.000 0.000 0.300 341 F C 2.514 178.281 175.800 -0.055 0.000 1.079 341 F CA 2.078 60.138 58.000 0.100 0.000 1.264 341 F CB -1.425 37.673 39.000 0.165 0.000 1.011 341 F HN 0.090 nan 8.300 nan 0.000 0.487 342 T N -1.673 112.923 114.554 0.070 0.000 2.894 342 T HA -0.088 4.262 4.350 -0.000 0.000 0.258 342 T C 2.042 176.595 174.700 -0.244 0.000 1.043 342 T CA 1.618 63.636 62.100 -0.136 0.000 1.141 342 T CB -0.402 68.281 68.868 -0.308 0.000 0.873 342 T HN 0.221 nan 8.240 nan 0.000 0.449 343 T N 2.750 117.176 114.554 -0.214 0.000 2.674 343 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 343 T C 1.889 176.444 174.700 -0.242 0.000 1.039 343 T CA 0.818 62.780 62.100 -0.231 0.000 1.150 343 T CB -0.526 68.200 68.868 -0.238 0.000 0.864 343 T HN 0.036 nan 8.240 nan 0.000 0.427 344 L N 1.533 122.566 121.223 -0.316 0.000 1.976 344 L HA -0.196 4.144 4.340 -0.000 0.000 0.223 344 L C 2.709 179.477 176.870 -0.170 0.000 1.081 344 L CA 2.356 57.018 54.840 -0.296 0.000 0.784 344 L CB -1.299 40.560 42.059 -0.334 0.000 0.896 344 L HN 0.289 nan 8.230 nan 0.000 0.438 345 A N -1.392 121.359 122.820 -0.115 0.000 1.917 345 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 345 A C 2.145 179.648 177.584 -0.136 0.000 1.182 345 A CA 1.913 53.893 52.037 -0.095 0.000 0.633 345 A CB -0.569 18.394 19.000 -0.062 0.000 0.819 345 A HN 0.588 nan 8.150 nan 0.000 0.448 346 E N -0.404 119.695 120.200 -0.168 0.000 2.158 346 E HA -0.015 4.334 4.350 -0.000 0.000 0.191 346 E C 2.360 178.853 176.600 -0.178 0.000 0.982 346 E CA 1.000 57.298 56.400 -0.169 0.000 0.823 346 E CB -0.475 29.120 29.700 -0.175 0.000 0.766 346 E HN 0.578 nan 8.360 nan 0.000 0.468 347 A N 1.456 124.172 122.820 -0.173 0.000 1.877 347 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 347 A C 2.166 179.653 177.584 -0.161 0.000 1.186 347 A CA 1.552 53.484 52.037 -0.174 0.000 0.620 347 A CB -0.590 18.313 19.000 -0.162 0.000 0.822 347 A HN 0.193 nan 8.150 nan 0.000 0.443 348 Q N -0.727 118.992 119.800 -0.135 0.000 2.029 348 Q HA -0.249 4.091 4.340 -0.000 0.000 0.209 348 Q C 2.096 178.055 176.000 -0.069 0.000 0.999 348 Q CA 1.720 57.465 55.803 -0.096 0.000 0.857 348 Q CB -0.272 28.418 28.738 -0.080 0.000 0.926 348 Q HN 0.589 nan 8.270 nan 0.000 0.415 349 E N 0.065 120.201 120.200 -0.107 0.000 2.136 349 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 349 E C 1.972 178.528 176.600 -0.074 0.000 1.019 349 E CA 1.251 57.585 56.400 -0.111 0.000 0.819 349 E CB -0.029 29.586 29.700 -0.142 0.000 0.739 349 E HN 0.242 nan 8.360 nan 0.000 0.458 350 R N -0.349 120.051 120.500 -0.167 0.000 2.062 350 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 350 R C 2.284 178.551 176.300 -0.055 0.000 1.125 350 R CA 0.594 56.545 56.100 -0.248 0.000 0.966 350 R CB -0.875 29.058 30.300 -0.612 0.000 0.861 350 R HN 0.192 nan 8.270 nan 0.000 0.433 351 M N 0.477 120.048 119.600 -0.049 0.000 2.089 351 M HA -0.238 4.242 4.480 -0.000 0.000 0.257 351 M C 1.974 178.349 176.300 0.126 0.000 1.071 351 M CA 1.542 56.854 55.300 0.020 0.000 1.096 351 M CB -0.988 31.556 32.600 -0.093 0.000 1.330 351 M HN 0.169 nan 8.290 nan 0.000 0.403 352 Y N 1.221 121.511 120.300 -0.017 0.000 2.014 352 Y HA -0.358 4.192 4.550 -0.000 0.000 0.272 352 Y C 1.956 177.851 175.900 -0.008 0.000 1.164 352 Y CA 2.647 60.750 58.100 0.005 0.000 1.114 352 Y CB -0.793 37.659 38.460 -0.014 0.000 0.961 352 Y HN 0.395 nan 8.280 nan 0.000 0.489 353 D N -0.805 119.729 120.400 0.224 0.000 2.133 353 D HA -0.309 4.331 4.640 -0.000 0.000 0.192 353 D C 2.028 178.352 176.300 0.040 0.000 1.001 353 D CA 2.173 56.224 54.000 0.085 0.000 0.844 353 D CB -1.168 39.704 40.800 0.119 0.000 0.944 353 D HN 0.637 nan 8.370 nan 0.000 0.447 354 Y N 1.382 121.663 120.300 -0.031 0.000 2.145 354 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 354 Y C 2.363 178.236 175.900 -0.046 0.000 1.145 354 Y CA 1.215 59.306 58.100 -0.015 0.000 1.148 354 Y CB -0.300 38.170 38.460 0.016 0.000 0.981 354 Y HN -0.105 nan 8.280 nan 0.000 0.507 355 L N 0.241 121.287 121.223 -0.295 0.000 1.989 355 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 355 L C 2.908 179.570 176.870 -0.348 0.000 1.071 355 L CA 1.300 55.959 54.840 -0.302 0.000 0.749 355 L CB -1.156 40.900 42.059 -0.005 0.000 0.890 355 L HN 0.384 nan 8.230 nan 0.000 0.431 356 A N -1.021 121.486 122.820 -0.521 0.000 1.986 356 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 356 A C 2.277 179.601 177.584 -0.433 0.000 1.171 356 A CA 2.155 53.745 52.037 -0.745 0.000 0.640 356 A CB -0.467 18.080 19.000 -0.755 0.000 0.811 356 A HN 0.556 nan 8.150 nan 0.000 0.451 357 Q N -1.124 118.487 119.800 -0.315 0.000 2.394 357 Q HA 0.018 4.358 4.340 -0.000 0.000 0.218 357 Q C 2.245 178.127 176.000 -0.197 0.000 0.907 357 Q CA 0.510 56.192 55.803 -0.201 0.000 0.919 357 Q CB -0.073 28.598 28.738 -0.111 0.000 1.051 357 Q HN 0.717 nan 8.270 nan 0.000 0.538 358 R N 0.536 120.847 120.500 -0.315 0.000 2.193 358 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 358 R C 0.204 176.407 176.300 -0.162 0.000 1.110 358 R CA 1.513 57.446 56.100 -0.278 0.000 0.988 358 R CB 0.181 30.172 30.300 -0.515 0.000 0.871 358 R HN 0.145 nan 8.270 nan 0.000 0.458 359 D N 0.423 120.729 120.400 -0.155 0.000 2.340 359 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 359 D C -0.286 175.974 176.300 -0.067 0.000 1.039 359 D CA 0.276 54.238 54.000 -0.063 0.000 0.866 359 D CB -0.110 40.716 40.800 0.043 0.000 0.913 359 D HN 0.295 nan 8.370 nan 0.000 0.523 360 N N -0.781 117.863 118.700 -0.093 0.000 2.725 360 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 360 N C -0.738 174.724 175.510 -0.080 0.000 1.103 360 N CA -0.009 52.998 53.050 -0.072 0.000 0.707 360 N CB -1.175 37.286 38.487 -0.043 0.000 1.043 360 N HN -0.001 nan 8.380 nan 0.000 0.553 361 V N 1.217 121.051 119.914 -0.133 0.000 2.421 361 V HA 0.112 4.232 4.120 -0.000 0.000 0.271 361 V C 1.175 177.199 176.094 -0.115 0.000 1.031 361 V CA -0.005 62.210 62.300 -0.142 0.000 1.032 361 V CB 1.011 32.664 31.823 -0.284 0.000 1.009 361 V HN 0.441 nan 8.190 nan 0.000 0.477 362 S N 5.343 121.003 115.700 -0.067 0.000 2.569 362 S HA 0.276 4.746 4.470 -0.000 0.000 0.274 362 S C 1.601 176.178 174.600 -0.039 0.000 1.353 362 S CA 0.137 58.310 58.200 -0.045 0.000 1.023 362 S CB 1.190 64.375 63.200 -0.026 0.000 0.876 362 S HN 1.101 nan 8.310 nan 0.000 0.540 363 A N 3.145 125.949 122.820 -0.026 0.000 1.896 363 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 363 A C 1.774 179.353 177.584 -0.008 0.000 1.206 363 A CA 1.845 53.872 52.037 -0.016 0.000 0.647 363 A CB -0.728 18.267 19.000 -0.009 0.000 0.828 363 A HN 0.910 nan 8.150 nan 0.000 0.455 364 K N -0.861 119.536 120.400 -0.005 0.000 2.811 364 K HA 0.288 4.608 4.320 -0.000 0.000 0.217 364 K C 0.143 176.747 176.600 0.007 0.000 1.115 364 K CA 0.091 56.380 56.287 0.003 0.000 1.179 364 K CB 0.570 33.072 32.500 0.003 0.000 0.994 364 K HN 0.617 nan 8.250 nan 0.000 0.464 365 E N -0.010 120.193 120.200 0.005 0.000 2.489 365 E HA 0.083 4.433 4.350 -0.000 0.000 0.208 365 E C 1.206 177.821 176.600 0.026 0.000 0.814 365 E CA 0.055 56.462 56.400 0.012 0.000 1.348 365 E CB 0.445 30.143 29.700 -0.003 0.000 1.334 365 E HN 0.096 nan 8.360 nan 0.000 0.672 366 L N 1.663 122.893 121.223 0.011 0.000 2.395 366 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 366 L C 1.811 178.721 176.870 0.067 0.000 1.130 366 L CA 1.067 55.926 54.840 0.033 0.000 0.826 366 L CB 0.104 42.159 42.059 -0.007 0.000 0.941 366 L HN -0.068 nan 8.230 nan 0.000 0.451 367 K N -0.243 120.185 120.400 0.046 0.000 2.147 367 K HA -0.142 4.177 4.320 -0.000 0.000 0.205 367 K C 0.833 177.464 176.600 0.052 0.000 1.049 367 K CA 0.341 56.656 56.287 0.046 0.000 0.936 367 K CB -0.446 32.072 32.500 0.031 0.000 0.722 367 K HN 0.340 nan 8.250 nan 0.000 0.446 368 N N 2.015 120.747 118.700 0.054 0.000 2.447 368 N HA -0.091 4.649 4.740 -0.000 0.000 0.263 368 N C 0.013 175.570 175.510 0.077 0.000 1.226 368 N CA 0.314 53.398 53.050 0.056 0.000 0.906 368 N CB 0.933 39.451 38.487 0.053 0.000 1.060 368 N HN 0.108 nan 8.380 nan 0.000 0.468 369 E N 2.964 123.204 120.200 0.066 0.000 2.268 369 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 369 E C 1.563 178.223 176.600 0.100 0.000 0.995 369 E CA 1.368 57.813 56.400 0.077 0.000 0.836 369 E CB 0.047 29.779 29.700 0.054 0.000 0.763 369 E HN 0.725 nan 8.360 nan 0.000 0.491 370 A N 0.344 123.219 122.820 0.093 0.000 1.898 370 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 370 A C 2.295 179.977 177.584 0.163 0.000 1.183 370 A CA 1.499 53.596 52.037 0.100 0.000 0.622 370 A CB -0.756 18.280 19.000 0.060 0.000 0.824 370 A HN 0.193 nan 8.150 nan 0.000 0.444 371 T N 0.527 115.186 114.554 0.174 0.000 2.665 371 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 371 T C 2.042 176.988 174.700 0.409 0.000 1.035 371 T CA 1.881 64.153 62.100 0.286 0.000 1.151 371 T CB -0.393 68.609 68.868 0.222 0.000 0.862 371 T HN 0.605 nan 8.240 nan 0.000 0.438 372 Q N 0.667 120.652 119.800 0.308 0.000 2.096 372 Q HA -0.224 4.115 4.340 -0.000 0.000 0.208 372 Q C 2.370 178.570 176.000 0.333 0.000 0.993 372 Q CA 1.900 57.922 55.803 0.365 0.000 0.862 372 Q CB -0.268 28.609 28.738 0.232 0.000 0.915 372 Q HN 0.532 nan 8.270 nan 0.000 0.416 373 K N 0.150 120.681 120.400 0.218 0.000 2.148 373 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 373 K C 1.803 178.488 176.600 0.142 0.000 1.050 373 K CA 1.001 57.377 56.287 0.149 0.000 0.942 373 K CB -0.222 32.341 32.500 0.105 0.000 0.724 373 K HN 0.129 nan 8.250 nan 0.000 0.446 374 F N 0.816 120.794 119.950 0.048 0.000 2.060 374 F HA -0.139 4.388 4.527 -0.000 0.000 0.295 374 F C 1.478 177.195 175.800 -0.137 0.000 1.120 374 F CA 1.431 59.386 58.000 -0.077 0.000 1.205 374 F CB -0.661 38.245 39.000 -0.158 0.000 0.986 374 F HN -0.010 nan 8.300 nan 0.000 0.470 375 Y N 0.879 121.162 120.300 -0.028 0.000 2.241 375 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 375 Y C 2.589 178.531 175.900 0.069 0.000 1.166 375 Y CA 1.797 59.828 58.100 -0.115 0.000 1.203 375 Y CB -0.587 37.749 38.460 -0.207 0.000 0.977 375 Y HN 0.029 nan 8.280 nan 0.000 0.529 376 R N -0.208 120.459 120.500 0.280 0.000 2.090 376 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 376 R C 1.856 178.168 176.300 0.019 0.000 1.110 376 R CA 1.496 57.702 56.100 0.176 0.000 0.973 376 R CB -0.552 29.775 30.300 0.045 0.000 0.869 376 R HN 0.495 nan 8.270 nan 0.000 0.440 377 D N 0.771 121.121 120.400 -0.082 0.000 2.194 377 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 377 D C 1.934 178.111 176.300 -0.206 0.000 0.964 377 D CA 0.394 54.319 54.000 -0.125 0.000 0.846 377 D CB 0.301 41.036 40.800 -0.109 0.000 0.962 377 D HN 0.038 nan 8.370 nan 0.000 0.490 378 L N 1.508 122.497 121.223 -0.390 0.000 2.027 378 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 378 L C 2.512 179.275 176.870 -0.178 0.000 1.074 378 L CA 2.192 56.781 54.840 -0.419 0.000 0.745 378 L CB -0.942 40.636 42.059 -0.802 0.000 0.898 378 L HN 0.038 nan 8.230 nan 0.000 0.433 379 A N -0.353 122.416 122.820 -0.084 0.000 1.908 379 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 379 A C 2.468 180.022 177.584 -0.051 0.000 1.181 379 A CA 2.096 54.119 52.037 -0.023 0.000 0.627 379 A CB -1.311 17.730 19.000 0.069 0.000 0.818 379 A HN 0.607 nan 8.150 nan 0.000 0.445 380 A N -0.550 122.244 122.820 -0.044 0.000 1.908 380 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 380 A C 2.093 179.656 177.584 -0.035 0.000 1.181 380 A CA 2.352 54.366 52.037 -0.038 0.000 0.627 380 A CB -0.401 18.584 19.000 -0.025 0.000 0.818 380 A HN 0.437 nan 8.150 nan 0.000 0.445 381 K N -0.377 119.995 120.400 -0.046 0.000 2.062 381 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 381 K C 2.039 178.644 176.600 0.009 0.000 1.051 381 K CA 1.099 57.373 56.287 -0.022 0.000 0.941 381 K CB -0.136 32.342 32.500 -0.037 0.000 0.719 381 K HN 0.367 nan 8.250 nan 0.000 0.440 382 E N 0.400 120.602 120.200 0.003 0.000 2.130 382 E HA -0.185 4.164 4.350 -0.000 0.000 0.196 382 E C 1.985 178.644 176.600 0.098 0.000 0.998 382 E CA 1.194 57.640 56.400 0.078 0.000 0.806 382 E CB -0.116 29.595 29.700 0.017 0.000 0.738 382 E HN 0.327 nan 8.360 nan 0.000 0.459 383 I N 0.636 121.189 120.570 -0.028 0.000 2.277 383 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 383 I C 1.837 177.980 176.117 0.044 0.000 1.094 383 I CA 1.004 62.290 61.300 -0.024 0.000 1.393 383 I CB -0.096 37.843 38.000 -0.102 0.000 1.078 383 I HN 0.008 nan 8.210 nan 0.000 0.417 384 E N 1.039 121.255 120.200 0.027 0.000 2.409 384 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 384 E C 0.772 177.405 176.600 0.055 0.000 1.024 384 E CA 1.030 57.454 56.400 0.040 0.000 0.861 384 E CB -0.398 29.325 29.700 0.038 0.000 0.788 384 E HN 0.678 nan 8.360 nan 0.000 0.521 385 N N -1.224 117.519 118.700 0.071 0.000 2.184 385 N HA 0.122 4.862 4.740 -0.000 0.000 0.234 385 N C 0.796 176.355 175.510 0.082 0.000 1.282 385 N CA 0.070 53.160 53.050 0.066 0.000 0.877 385 N CB 0.694 39.208 38.487 0.046 0.000 1.184 385 N HN 0.072 nan 8.380 nan 0.000 0.510 386 G N -0.580 108.306 108.800 0.144 0.000 3.575 386 G HA2 0.441 4.401 3.960 -0.000 0.000 0.273 386 G HA3 0.441 4.401 3.960 -0.000 0.000 0.273 386 G C 0.863 175.772 174.900 0.015 0.000 1.053 386 G CA -0.304 44.871 45.100 0.127 0.000 0.803 386 G HN 0.560 nan 8.290 nan 0.000 0.528 387 G N -0.175 108.653 108.800 0.047 0.000 2.258 387 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.274 387 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.274 387 G C 0.250 175.106 174.900 -0.072 0.000 1.021 387 G CA 0.245 45.331 45.100 -0.023 0.000 0.798 387 G HN 0.515 nan 8.290 nan 0.000 0.507 388 Y N -0.613 119.684 120.300 -0.007 0.000 2.357 388 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 388 Y C 1.074 176.963 175.900 -0.018 0.000 1.260 388 Y CA -0.168 57.923 58.100 -0.015 0.000 1.425 388 Y CB 0.740 39.188 38.460 -0.020 0.000 1.326 388 Y HN -0.113 nan 8.280 nan 0.000 0.580 389 K N 3.294 123.768 120.400 0.123 0.000 2.339 389 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 389 K C -1.354 175.290 176.600 0.073 0.000 0.986 389 K CA -0.312 56.014 56.287 0.066 0.000 0.866 389 K CB 0.690 33.211 32.500 0.035 0.000 1.103 389 K HN 0.643 nan 8.250 nan 0.000 0.441 390 I N 3.187 123.785 120.570 0.046 0.000 2.355 390 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 390 I C 0.032 176.162 176.117 0.021 0.000 0.999 390 I CA -0.481 60.836 61.300 0.028 0.000 1.163 390 I CB 1.781 39.773 38.000 -0.014 0.000 1.316 390 I HN 0.319 nan 8.210 nan 0.000 0.454 391 T N 4.052 118.630 114.554 0.040 0.000 2.747 391 T HA 0.239 4.589 4.350 -0.000 0.000 0.301 391 T C 0.434 175.158 174.700 0.039 0.000 0.952 391 T CA -0.581 61.542 62.100 0.039 0.000 0.983 391 T CB 0.398 69.292 68.868 0.043 0.000 0.930 391 T HN 0.690 nan 8.240 nan 0.000 0.494 392 T N -0.368 114.198 114.554 0.019 0.000 2.918 392 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 392 T C 1.651 176.361 174.700 0.017 0.000 1.001 392 T CA -0.444 61.660 62.100 0.005 0.000 1.041 392 T CB 1.179 70.026 68.868 -0.035 0.000 1.028 392 T HN 0.503 nan 8.240 nan 0.000 0.511 393 T N -0.421 114.126 114.554 -0.013 0.000 3.067 393 T HA 0.165 4.514 4.350 -0.000 0.000 0.261 393 T C 1.111 175.810 174.700 -0.002 0.000 1.110 393 T CA -0.270 61.806 62.100 -0.040 0.000 1.113 393 T CB -0.332 68.441 68.868 -0.158 0.000 0.917 393 T HN 0.564 nan 8.240 nan 0.000 0.499 394 I N 3.438 124.030 120.570 0.037 0.000 2.775 394 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 394 I C 0.381 176.598 176.117 0.168 0.000 1.203 394 I CA 0.044 61.402 61.300 0.098 0.000 1.433 394 I CB 0.019 38.063 38.000 0.073 0.000 1.354 394 I HN 0.368 nan 8.210 nan 0.000 0.579 395 D N 6.522 127.006 120.400 0.139 0.000 2.329 395 D HA 0.148 4.788 4.640 -0.000 0.000 0.232 395 D C 0.850 177.179 176.300 0.048 0.000 1.088 395 D CA -0.376 53.662 54.000 0.063 0.000 0.835 395 D CB 1.282 42.085 40.800 0.005 0.000 1.078 395 D HN 0.478 nan 8.370 nan 0.000 0.495 396 Q N 3.184 122.832 119.800 -0.253 0.000 1.998 396 Q HA -0.232 4.107 4.340 -0.000 0.000 0.209 396 Q C 1.643 177.539 176.000 -0.172 0.000 1.002 396 Q CA 1.575 56.999 55.803 -0.632 0.000 0.858 396 Q CB 0.062 28.150 28.738 -1.083 0.000 0.932 396 Q HN 0.497 nan 8.270 nan 0.000 0.416 397 K N 0.483 120.794 120.400 -0.148 0.000 2.026 397 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 397 K C 2.170 178.769 176.600 -0.003 0.000 1.048 397 K CA 1.311 57.560 56.287 -0.064 0.000 0.929 397 K CB -0.202 32.261 32.500 -0.062 0.000 0.713 397 K HN 0.181 nan 8.250 nan 0.000 0.439 398 I N 0.364 120.939 120.570 0.008 0.000 2.118 398 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 398 I C 2.698 178.862 176.117 0.078 0.000 1.070 398 I CA 1.476 62.797 61.300 0.035 0.000 1.327 398 I CB -0.482 37.526 38.000 0.015 0.000 1.034 398 I HN 0.377 nan 8.210 nan 0.000 0.405 399 H N 0.826 119.925 119.070 0.048 0.000 2.428 399 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 399 H C 2.301 177.658 175.328 0.047 0.000 1.062 399 H CA 1.725 57.808 56.048 0.059 0.000 1.350 399 H CB 0.348 30.187 29.762 0.129 0.000 1.403 399 H HN 0.268 nan 8.280 nan 0.000 0.533 400 S N 0.742 116.491 115.700 0.082 0.000 2.387 400 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 400 S C 2.494 177.081 174.600 -0.023 0.000 1.026 400 S CA 0.707 58.916 58.200 0.014 0.000 0.972 400 S CB -0.340 62.892 63.200 0.055 0.000 0.814 400 S HN 0.558 nan 8.310 nan 0.000 0.477 401 A N 2.158 124.979 122.820 0.002 0.000 1.908 401 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 401 A C 2.175 179.763 177.584 0.006 0.000 1.181 401 A CA 1.732 53.781 52.037 0.019 0.000 0.627 401 A CB -0.764 18.261 19.000 0.042 0.000 0.818 401 A HN 0.511 nan 8.150 nan 0.000 0.445 402 M N -0.634 118.942 119.600 -0.039 0.000 2.296 402 M HA -0.160 4.320 4.480 -0.000 0.000 0.265 402 M C 2.144 178.400 176.300 -0.074 0.000 1.064 402 M CA 1.054 56.327 55.300 -0.045 0.000 1.109 402 M CB -0.317 32.248 32.600 -0.059 0.000 1.396 402 M HN 0.369 nan 8.290 nan 0.000 0.430 403 Q N -0.163 119.550 119.800 -0.146 0.000 2.123 403 Q HA -0.026 4.313 4.340 -0.000 0.000 0.199 403 Q C 2.211 178.206 176.000 -0.009 0.000 0.966 403 Q CA 1.382 57.135 55.803 -0.083 0.000 0.845 403 Q CB -0.701 27.978 28.738 -0.099 0.000 0.907 403 Q HN 0.429 nan 8.270 nan 0.000 0.439 404 S N 1.333 117.030 115.700 -0.005 0.000 2.383 404 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 404 S C 2.028 176.631 174.600 0.006 0.000 1.026 404 S CA 1.003 59.201 58.200 -0.003 0.000 0.981 404 S CB -0.198 63.006 63.200 0.006 0.000 0.818 404 S HN 0.526 nan 8.310 nan 0.000 0.472 405 A N 0.653 123.513 122.820 0.067 0.000 1.902 405 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 405 A C 2.324 180.022 177.584 0.190 0.000 1.181 405 A CA 1.600 53.732 52.037 0.159 0.000 0.623 405 A CB -0.950 18.147 19.000 0.161 0.000 0.818 405 A HN 0.383 nan 8.150 nan 0.000 0.443 406 V N -0.338 119.683 119.914 0.179 0.000 2.548 406 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 406 V C 2.674 178.833 176.094 0.108 0.000 1.055 406 V CA 2.054 64.493 62.300 0.231 0.000 1.065 406 V CB -0.658 31.280 31.823 0.191 0.000 0.681 406 V HN 0.585 nan 8.190 nan 0.000 0.462 407 A N -0.269 122.580 122.820 0.048 0.000 1.902 407 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 407 A C 1.940 179.492 177.584 -0.053 0.000 1.181 407 A CA 2.089 54.129 52.037 0.006 0.000 0.623 407 A CB -0.599 18.396 19.000 -0.009 0.000 0.818 407 A HN 0.645 nan 8.150 nan 0.000 0.443 408 D N -2.191 118.104 120.400 -0.175 0.000 2.271 408 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 408 D C 0.583 176.659 176.300 -0.374 0.000 0.967 408 D CA 1.012 54.770 54.000 -0.404 0.000 0.867 408 D CB -0.072 40.252 40.800 -0.794 0.000 0.960 408 D HN 0.617 nan 8.370 nan 0.000 0.509 409 Y N -0.218 120.139 120.300 0.096 0.000 2.500 409 Y HA 0.339 4.889 4.550 -0.000 0.000 0.246 409 Y C 2.174 178.056 175.900 -0.031 0.000 1.146 409 Y CA -0.484 57.593 58.100 -0.038 0.000 1.230 409 Y CB 0.223 38.523 38.460 -0.267 0.000 1.214 409 Y HN -0.123 nan 8.280 nan 0.000 0.526 410 G N 0.694 109.580 108.800 0.143 0.000 2.442 410 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 410 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 410 G C 1.529 176.395 174.900 -0.057 0.000 1.141 410 G CA 1.518 46.609 45.100 -0.016 0.000 0.763 410 G HN 0.637 nan 8.290 nan 0.000 0.554 411 Y N 0.717 120.989 120.300 -0.046 0.000 2.384 411 Y HA 0.072 4.621 4.550 -0.000 0.000 0.289 411 Y C 2.134 178.013 175.900 -0.035 0.000 1.152 411 Y CA 0.749 58.822 58.100 -0.045 0.000 1.258 411 Y CB -0.511 37.930 38.460 -0.032 0.000 0.979 411 Y HN 0.132 nan 8.280 nan 0.000 0.549 412 L N 0.228 120.944 121.223 -0.845 0.000 2.362 412 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 412 L C 2.243 178.944 176.870 -0.283 0.000 1.134 412 L CA 0.699 55.174 54.840 -0.607 0.000 0.807 412 L CB -0.440 41.334 42.059 -0.474 0.000 0.927 412 L HN 0.348 nan 8.230 nan 0.000 0.447 413 L N -0.940 120.131 121.223 -0.254 0.000 2.291 413 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 413 L C 0.282 177.040 176.870 -0.185 0.000 1.120 413 L CA 0.296 54.981 54.840 -0.258 0.000 0.799 413 L CB -0.325 41.505 42.059 -0.383 0.000 0.925 413 L HN 0.177 nan 8.230 nan 0.000 0.446 414 D N 1.612 121.947 120.400 -0.108 0.000 2.346 414 D HA -0.013 4.627 4.640 -0.000 0.000 0.267 414 D C 0.355 176.643 176.300 -0.021 0.000 1.320 414 D CA 0.264 54.240 54.000 -0.040 0.000 0.951 414 D CB 0.784 41.604 40.800 0.034 0.000 1.079 414 D HN 0.283 nan 8.370 nan 0.000 0.509 415 D N 0.911 121.294 120.400 -0.027 0.000 2.388 415 D HA 0.187 4.826 4.640 -0.000 0.000 0.221 415 D C 1.345 177.658 176.300 0.021 0.000 1.133 415 D CA -0.491 53.502 54.000 -0.012 0.000 0.831 415 D CB 0.265 41.046 40.800 -0.032 0.000 0.962 415 D HN 0.457 nan 8.370 nan 0.000 0.502 416 G N 0.222 109.046 108.800 0.040 0.000 2.179 416 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 416 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 416 G C 0.732 175.672 174.900 0.067 0.000 0.990 416 G CA 0.294 45.420 45.100 0.043 0.000 0.646 416 G HN 0.724 nan 8.290 nan 0.000 0.517 417 T N -1.560 113.063 114.554 0.115 0.000 3.355 417 T HA 0.639 4.989 4.350 -0.000 0.000 0.276 417 T C 1.301 176.129 174.700 0.214 0.000 1.003 417 T CA 1.021 63.226 62.100 0.174 0.000 0.943 417 T CB 0.589 69.600 68.868 0.237 0.000 1.158 417 T HN 2.296 nan 8.240 nan 0.000 0.513 418 G N 1.894 110.784 108.800 0.149 0.000 2.829 418 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.628 418 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.628 418 G C -0.370 174.667 174.900 0.229 0.000 1.412 418 G CA -0.691 44.498 45.100 0.149 0.000 0.864 418 G HN 0.805 nan 8.290 nan 0.000 0.544 419 R N -0.935 119.659 120.500 0.156 0.000 2.504 419 R HA 0.206 4.546 4.340 -0.000 0.000 0.302 419 R C 0.435 176.803 176.300 0.112 0.000 0.893 419 R CA 0.405 56.573 56.100 0.112 0.000 1.138 419 R CB -0.080 30.268 30.300 0.080 0.000 0.880 419 R HN 0.615 nan 8.270 nan 0.000 0.415 420 V N 5.565 125.409 119.914 -0.115 0.000 2.407 420 V HA 0.164 4.284 4.120 -0.000 0.000 0.278 420 V C 0.358 176.210 176.094 -0.404 0.000 1.037 420 V CA -0.345 61.703 62.300 -0.420 0.000 0.900 420 V CB 1.396 32.948 31.823 -0.452 0.000 0.983 420 V HN 0.784 nan 8.190 nan 0.000 0.459 421 E N 2.445 122.359 120.200 -0.477 0.000 2.292 421 E HA 0.699 5.049 4.350 -0.000 0.000 0.258 421 E C -0.842 175.322 176.600 -0.727 0.000 1.115 421 E CA -0.292 55.833 56.400 -0.458 0.000 0.929 421 E CB 2.194 31.699 29.700 -0.324 0.000 1.161 421 E HN 0.420 nan 8.360 nan 0.000 0.453 422 V N -0.896 118.668 119.914 -0.584 0.000 3.036 422 V HA 0.674 4.794 4.120 -0.000 0.000 0.288 422 V C -1.286 174.767 176.094 -0.068 0.000 1.407 422 V CA -0.054 61.977 62.300 -0.449 0.000 0.983 422 V CB 1.985 33.494 31.823 -0.523 0.000 1.128 422 V HN 0.656 nan 8.190 nan 0.000 0.439 423 G N 3.795 112.701 108.800 0.178 0.000 2.638 423 G HA2 0.756 4.716 3.960 -0.000 0.000 0.302 423 G HA3 0.756 4.716 3.960 -0.000 0.000 0.302 423 G C -1.649 173.342 174.900 0.152 0.000 1.365 423 G CA -0.622 44.608 45.100 0.216 0.000 0.987 423 G HN 0.760 nan 8.290 nan 0.000 0.495 424 N N -0.525 118.260 118.700 0.143 0.000 2.396 424 N HA 0.632 5.372 4.740 -0.000 0.000 0.275 424 N C -1.598 173.993 175.510 0.136 0.000 1.218 424 N CA -0.379 52.761 53.050 0.149 0.000 0.812 424 N CB 2.854 41.455 38.487 0.189 0.000 1.592 424 N HN 0.310 nan 8.380 nan 0.000 0.480 425 V N 1.739 121.719 119.914 0.110 0.000 2.733 425 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 425 V C -0.865 175.297 176.094 0.113 0.000 1.084 425 V CA -0.673 61.676 62.300 0.082 0.000 0.905 425 V CB 2.389 34.178 31.823 -0.057 0.000 1.010 425 V HN 0.479 nan 8.190 nan 0.000 0.424 426 L N 5.447 126.746 121.223 0.126 0.000 2.309 426 L HA 0.777 5.117 4.340 -0.000 0.000 0.282 426 L C -0.419 176.472 176.870 0.035 0.000 1.036 426 L CA 0.090 54.979 54.840 0.083 0.000 0.806 426 L CB 1.324 43.413 42.059 0.050 0.000 1.220 426 L HN 0.806 nan 8.230 nan 0.000 0.429 427 M N 3.696 123.305 119.600 0.015 0.000 2.378 427 M HA 0.325 4.805 4.480 -0.000 0.000 0.289 427 M C -1.567 174.714 176.300 -0.032 0.000 1.136 427 M CA -0.701 54.590 55.300 -0.014 0.000 0.917 427 M CB 1.796 34.405 32.600 0.015 0.000 1.669 427 M HN 0.599 nan 8.290 nan 0.000 0.461 428 D N 2.734 123.091 120.400 -0.072 0.000 2.371 428 D HA 0.112 4.752 4.640 -0.000 0.000 0.256 428 D C 0.291 176.580 176.300 -0.018 0.000 1.193 428 D CA 0.289 54.249 54.000 -0.067 0.000 0.881 428 D CB 0.806 41.544 40.800 -0.104 0.000 1.143 428 D HN 0.620 nan 8.370 nan 0.000 0.473 429 N N 2.824 121.541 118.700 0.029 0.000 2.453 429 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 429 N C 0.935 176.506 175.510 0.102 0.000 1.041 429 N CA 0.676 53.783 53.050 0.095 0.000 0.900 429 N CB 0.198 38.765 38.487 0.134 0.000 0.961 429 N HN 0.479 nan 8.380 nan 0.000 0.443 430 Q N -1.050 118.754 119.800 0.006 0.000 2.408 430 Q HA 0.121 4.461 4.340 -0.000 0.000 0.205 430 Q C 1.468 177.183 176.000 -0.476 0.000 0.919 430 Q CA 0.714 56.482 55.803 -0.057 0.000 0.932 430 Q CB 0.283 28.991 28.738 -0.051 0.000 1.058 430 Q HN 0.554 nan 8.270 nan 0.000 0.517 431 T N -7.020 107.334 114.554 -0.332 0.000 2.993 431 T HA 0.399 4.749 4.350 -0.000 0.000 0.260 431 T C 1.456 176.100 174.700 -0.094 0.000 0.939 431 T CA 0.423 62.305 62.100 -0.362 0.000 0.886 431 T CB 0.662 69.433 68.868 -0.163 0.000 1.209 431 T HN 0.205 nan 8.240 nan 0.000 0.518 432 G N 2.050 110.811 108.800 -0.066 0.000 2.267 432 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.257 432 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.257 432 G C 0.519 175.196 174.900 -0.373 0.000 0.998 432 G CA -0.019 45.047 45.100 -0.058 0.000 0.620 432 G HN 1.436 nan 8.290 nan 0.000 0.529 433 A N 0.363 122.889 122.820 -0.489 0.000 2.565 433 A HA 0.497 4.817 4.320 -0.000 0.000 0.237 433 A C 0.580 177.949 177.584 -0.358 0.000 1.053 433 A CA 0.610 52.253 52.037 -0.657 0.000 0.755 433 A CB 0.080 18.869 19.000 -0.353 0.000 0.980 433 A HN 0.839 nan 8.150 nan 0.000 0.506 434 I N 3.322 123.709 120.570 -0.304 0.000 2.315 434 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 434 I C 0.647 176.754 176.117 -0.017 0.000 1.006 434 I CA -0.138 61.106 61.300 -0.094 0.000 1.265 434 I CB 1.331 39.323 38.000 -0.012 0.000 1.387 434 I HN 0.697 nan 8.210 nan 0.000 0.475 435 L N 5.872 127.107 121.223 0.019 0.000 2.354 435 L HA 0.364 4.704 4.340 -0.000 0.000 0.212 435 L C 0.963 177.930 176.870 0.162 0.000 1.091 435 L CA 0.073 54.939 54.840 0.042 0.000 0.828 435 L CB -0.128 41.915 42.059 -0.027 0.000 0.973 435 L HN 0.732 nan 8.230 nan 0.000 0.461 436 G N -0.287 108.673 108.800 0.268 0.000 2.579 436 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 436 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 436 G C -1.630 173.609 174.900 0.566 0.000 1.484 436 G CA -0.477 44.916 45.100 0.489 0.000 0.813 436 G HN -0.012 nan 8.290 nan 0.000 0.515 437 F N -1.773 118.419 119.950 0.403 0.000 2.779 437 F HA 0.825 5.352 4.527 -0.000 0.000 0.316 437 F C -1.370 174.489 175.800 0.098 0.000 1.164 437 F CA -1.508 56.591 58.000 0.165 0.000 0.924 437 F CB 1.708 40.759 39.000 0.085 0.000 1.348 437 F HN 0.432 nan 8.300 nan 0.000 0.467 438 V N 1.405 121.404 119.914 0.141 0.000 2.409 438 V HA 0.459 4.579 4.120 -0.000 0.000 0.290 438 V C 0.650 176.733 176.094 -0.018 0.000 1.017 438 V CA 0.009 62.286 62.300 -0.037 0.000 0.841 438 V CB 0.963 32.824 31.823 0.063 0.000 1.003 438 V HN 1.144 nan 8.190 nan 0.000 0.426 439 G N 3.011 111.558 108.800 -0.422 0.000 2.464 439 G HA2 0.466 4.426 3.960 -0.000 0.000 0.217 439 G HA3 0.466 4.426 3.960 -0.000 0.000 0.217 439 G C 0.580 175.291 174.900 -0.315 0.000 1.138 439 G CA 0.813 45.448 45.100 -0.774 0.000 0.793 439 G HN 1.135 nan 8.290 nan 0.000 0.539 440 G N -1.807 106.929 108.800 -0.106 0.000 2.342 440 G HA2 0.306 4.266 3.960 -0.000 0.000 0.297 440 G HA3 0.306 4.266 3.960 -0.000 0.000 0.297 440 G C 0.360 175.364 174.900 0.173 0.000 1.313 440 G CA -0.569 44.681 45.100 0.251 0.000 0.830 440 G HN -0.081 nan 8.290 nan 0.000 0.506 441 R N -0.154 120.408 120.500 0.103 0.000 2.127 441 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 441 R C 0.276 176.669 176.300 0.154 0.000 1.134 441 R CA 1.243 57.387 56.100 0.073 0.000 0.975 441 R CB -0.230 30.079 30.300 0.014 0.000 0.865 441 R HN 0.467 nan 8.270 nan 0.000 0.447 442 N N -1.397 117.453 118.700 0.250 0.000 3.429 442 N HA -0.070 4.670 4.740 -0.000 0.000 0.221 442 N C -0.369 175.292 175.510 0.253 0.000 1.195 442 N CA -0.217 52.970 53.050 0.229 0.000 0.938 442 N CB 0.125 38.688 38.487 0.126 0.000 1.609 442 N HN -0.073 nan 8.380 nan 0.000 0.704 443 Y N 2.866 123.243 120.300 0.127 0.000 2.165 443 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 443 Y C 1.894 177.760 175.900 -0.057 0.000 1.155 443 Y CA 1.884 59.906 58.100 -0.132 0.000 1.164 443 Y CB 0.426 38.695 38.460 -0.317 0.000 0.978 443 Y HN 0.548 nan 8.280 nan 0.000 0.513 444 Q N 0.135 119.998 119.800 0.106 0.000 2.234 444 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 444 Q C 1.510 177.470 176.000 -0.067 0.000 0.980 444 Q CA 1.512 57.319 55.803 0.007 0.000 0.869 444 Q CB -0.238 28.534 28.738 0.056 0.000 0.912 444 Q HN 0.620 nan 8.270 nan 0.000 0.436 445 E N -0.197 119.977 120.200 -0.043 0.000 2.460 445 E HA 0.087 4.437 4.350 -0.000 0.000 0.200 445 E C 0.006 176.574 176.600 -0.053 0.000 1.011 445 E CA 0.023 56.404 56.400 -0.032 0.000 0.912 445 E CB 0.470 30.177 29.700 0.012 0.000 0.953 445 E HN 0.143 nan 8.360 nan 0.000 0.494 446 N N 0.563 119.205 118.700 -0.096 0.000 2.648 446 N HA 0.044 4.784 4.740 -0.000 0.000 0.272 446 N C -0.448 174.969 175.510 -0.156 0.000 1.118 446 N CA 0.076 53.093 53.050 -0.055 0.000 0.973 446 N CB 1.235 39.777 38.487 0.092 0.000 1.565 446 N HN -0.332 nan 8.380 nan 0.000 0.542 447 Q N 0.999 120.628 119.800 -0.284 0.000 2.356 447 Q HA 0.344 4.684 4.340 -0.000 0.000 0.205 447 Q C -0.446 175.536 176.000 -0.029 0.000 0.901 447 Q CA 0.181 55.688 55.803 -0.493 0.000 0.938 447 Q CB -0.046 28.339 28.738 -0.589 0.000 1.081 447 Q HN 0.602 nan 8.270 nan 0.000 0.517 448 N N 1.794 120.496 118.700 0.005 0.000 2.411 448 N HA -0.049 4.691 4.740 -0.000 0.000 0.261 448 N C -0.400 175.102 175.510 -0.015 0.000 1.248 448 N CA -0.057 52.952 53.050 -0.068 0.000 0.885 448 N CB 0.300 38.632 38.487 -0.258 0.000 1.062 448 N HN 0.080 nan 8.380 nan 0.000 0.471 449 N N 1.750 120.513 118.700 0.105 0.000 2.415 449 N HA 0.035 4.775 4.740 -0.000 0.000 0.246 449 N C -0.235 175.258 175.510 -0.029 0.000 1.078 449 N CA -0.056 53.142 53.050 0.246 0.000 0.942 449 N CB 0.335 39.074 38.487 0.419 0.000 1.140 449 N HN 0.553 nan 8.380 nan 0.000 0.501 450 H N 1.690 120.822 119.070 0.104 0.000 2.551 450 H HA 0.157 4.713 4.556 -0.000 0.000 0.266 450 H C 1.456 176.742 175.328 -0.069 0.000 0.977 450 H CA 0.824 56.858 56.048 -0.024 0.000 1.163 450 H CB 0.629 30.455 29.762 0.106 0.000 1.381 450 H HN 0.649 nan 8.280 nan 0.000 0.581 451 A N -0.147 122.707 122.820 0.056 0.000 1.911 451 A HA 0.069 4.389 4.320 -0.000 0.000 0.212 451 A C 1.220 178.573 177.584 -0.384 0.000 1.189 451 A CA 0.776 52.699 52.037 -0.189 0.000 0.639 451 A CB -0.084 18.714 19.000 -0.336 0.000 0.839 451 A HN 0.307 nan 8.150 nan 0.000 0.449 452 F N -0.682 119.249 119.950 -0.031 0.000 2.712 452 F HA 0.179 4.706 4.527 -0.000 0.000 0.297 452 F C 1.388 177.163 175.800 -0.043 0.000 1.114 452 F CA 0.288 58.253 58.000 -0.059 0.000 1.305 452 F CB 0.531 39.468 39.000 -0.105 0.000 1.086 452 F HN 0.115 nan 8.300 nan 0.000 0.599 453 D N -0.757 119.720 120.400 0.128 0.000 2.615 453 D HA 0.038 4.678 4.640 -0.000 0.000 0.259 453 D C 0.816 177.081 176.300 -0.057 0.000 0.999 453 D CA 0.940 54.962 54.000 0.036 0.000 0.938 453 D CB -0.814 40.003 40.800 0.029 0.000 1.121 453 D HN 0.052 nan 8.370 nan 0.000 0.487 454 T N 0.355 114.821 114.554 -0.147 0.000 2.867 454 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 454 T C 0.132 174.691 174.700 -0.235 0.000 0.989 454 T CA -0.248 61.715 62.100 -0.229 0.000 1.159 454 T CB 1.312 69.978 68.868 -0.337 0.000 0.928 454 T HN -0.116 nan 8.240 nan 0.000 0.538 455 K N 2.554 122.857 120.400 -0.161 0.000 2.292 455 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 455 K C -0.535 176.014 176.600 -0.083 0.000 0.940 455 K CA -0.969 55.260 56.287 -0.096 0.000 0.811 455 K CB 0.824 33.300 32.500 -0.040 0.000 1.120 455 K HN 0.576 nan 8.250 nan 0.000 0.428 456 R N 1.128 121.624 120.500 -0.006 0.000 2.764 456 R HA 0.193 4.533 4.340 -0.000 0.000 0.270 456 R C -1.086 175.327 176.300 0.189 0.000 1.014 456 R CA -0.898 55.253 56.100 0.086 0.000 0.904 456 R CB 1.829 32.154 30.300 0.041 0.000 1.236 456 R HN 0.729 nan 8.270 nan 0.000 0.466 457 S N 1.878 117.679 115.700 0.168 0.000 2.533 457 S HA 0.136 4.606 4.470 -0.000 0.000 0.282 457 S C -1.482 173.179 174.600 0.101 0.000 1.304 457 S CA -0.947 57.300 58.200 0.079 0.000 1.063 457 S CB 0.514 63.754 63.200 0.068 0.000 0.881 457 S HN 0.308 nan 8.310 nan 0.000 0.493 458 P HA 0.215 nan 4.420 nan 0.000 0.245 458 P C 0.829 177.928 177.300 -0.336 0.000 1.206 458 P CA 0.969 63.661 63.100 -0.680 0.000 0.781 458 P CB -0.462 30.622 31.700 -1.027 0.000 0.994 459 A N 0.067 122.824 122.820 -0.106 0.000 5.699 459 A HA -0.268 4.052 4.320 -0.000 0.000 0.280 459 A C 1.828 179.396 177.584 -0.027 0.000 2.071 459 A CA 1.496 53.528 52.037 -0.009 0.000 0.714 459 A CB -2.372 16.681 19.000 0.089 0.000 1.162 459 A HN 0.147 nan 8.150 nan 0.000 0.363 460 S N 0.211 115.932 115.700 0.035 0.000 2.507 460 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 460 S C 1.827 176.461 174.600 0.057 0.000 0.988 460 S CA 2.000 60.234 58.200 0.057 0.000 0.944 460 S CB -0.646 62.617 63.200 0.105 0.000 0.762 460 S HN 1.748 nan 8.310 nan 0.000 0.526 461 T N -0.363 114.215 114.554 0.039 0.000 3.113 461 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 461 T C 1.518 176.331 174.700 0.187 0.000 1.143 461 T CA 1.168 63.350 62.100 0.136 0.000 1.090 461 T CB -0.636 68.275 68.868 0.071 0.000 0.922 461 T HN 0.290 nan 8.240 nan 0.000 0.521 462 T N 1.911 116.476 114.554 0.018 0.000 2.904 462 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 462 T C 1.802 176.454 174.700 -0.080 0.000 1.059 462 T CA 1.062 63.126 62.100 -0.059 0.000 1.137 462 T CB -0.168 68.596 68.868 -0.175 0.000 0.879 462 T HN 0.523 nan 8.240 nan 0.000 0.467 463 K N 1.267 121.630 120.400 -0.061 0.000 2.074 463 K HA -0.097 4.222 4.320 -0.000 0.000 0.209 463 K C -0.715 175.786 176.600 -0.165 0.000 1.048 463 K CA 1.400 57.587 56.287 -0.167 0.000 0.926 463 K CB -1.021 31.405 32.500 -0.122 0.000 0.713 463 K HN 0.324 nan 8.250 nan 0.000 0.444 464 P HA -0.087 nan 4.420 nan 0.000 0.219 464 P C 0.956 178.160 177.300 -0.161 0.000 1.150 464 P CA 0.954 64.031 63.100 -0.039 0.000 0.814 464 P CB 0.146 31.806 31.700 -0.066 0.000 0.787 465 L N -1.860 119.261 121.223 -0.170 0.000 2.156 465 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 465 L C 2.197 179.039 176.870 -0.048 0.000 1.095 465 L CA 1.168 55.934 54.840 -0.124 0.000 0.770 465 L CB -0.356 41.639 42.059 -0.107 0.000 0.914 465 L HN -0.015 nan 8.230 nan 0.000 0.439 466 L N -2.390 118.761 121.223 -0.120 0.000 2.577 466 L HA 0.314 4.654 4.340 -0.000 0.000 0.225 466 L C 1.985 178.805 176.870 -0.083 0.000 1.053 466 L CA 0.694 55.472 54.840 -0.103 0.000 0.866 466 L CB 0.238 42.196 42.059 -0.169 0.000 1.132 466 L HN 0.037 nan 8.230 nan 0.000 0.486 467 A N -0.908 121.795 122.820 -0.194 0.000 1.997 467 A HA 0.083 4.402 4.320 -0.000 0.000 0.214 467 A C 1.670 179.132 177.584 -0.203 0.000 1.458 467 A CA 0.503 52.401 52.037 -0.231 0.000 0.692 467 A CB -0.802 17.924 19.000 -0.456 0.000 1.145 467 A HN 0.319 nan 8.150 nan 0.000 0.515 468 Y N 0.670 120.955 120.300 -0.025 0.000 2.220 468 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 468 Y C 2.757 178.593 175.900 -0.107 0.000 1.129 468 Y CA 0.425 58.489 58.100 -0.059 0.000 1.161 468 Y CB -1.306 37.115 38.460 -0.064 0.000 0.997 468 Y HN 0.307 nan 8.280 nan 0.000 0.522 469 G N 0.325 109.118 108.800 -0.010 0.000 2.432 469 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 469 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 469 G C 1.682 176.569 174.900 -0.023 0.000 1.135 469 G CA 1.086 46.098 45.100 -0.146 0.000 0.767 469 G HN 0.389 nan 8.290 nan 0.000 0.550 470 I N 1.184 121.726 120.570 -0.047 0.000 2.252 470 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 470 I C 3.280 179.365 176.117 -0.053 0.000 1.102 470 I CA 0.925 62.103 61.300 -0.204 0.000 1.385 470 I CB -0.375 37.400 38.000 -0.375 0.000 1.064 470 I HN 0.237 nan 8.210 nan 0.000 0.414 471 A N 1.198 124.020 122.820 0.002 0.000 1.940 471 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 471 A C 2.289 179.888 177.584 0.026 0.000 1.176 471 A CA 1.530 53.590 52.037 0.038 0.000 0.631 471 A CB -0.749 18.299 19.000 0.081 0.000 0.814 471 A HN 0.382 nan 8.150 nan 0.000 0.446 472 I N -0.691 119.882 120.570 0.005 0.000 2.286 472 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 472 I C 2.103 178.245 176.117 0.042 0.000 1.104 472 I CA 1.698 62.978 61.300 -0.034 0.000 1.397 472 I CB -0.220 37.736 38.000 -0.072 0.000 1.072 472 I HN 0.308 nan 8.210 nan 0.000 0.417 473 D N 0.097 120.547 120.400 0.084 0.000 2.312 473 D HA -0.158 4.482 4.640 -0.000 0.000 0.211 473 D C 1.895 178.299 176.300 0.173 0.000 0.964 473 D CA 0.892 54.989 54.000 0.162 0.000 0.877 473 D CB 0.198 41.158 40.800 0.268 0.000 0.924 473 D HN 0.171 nan 8.370 nan 0.000 0.515 474 Q N -0.776 119.111 119.800 0.145 0.000 2.280 474 Q HA 0.214 4.554 4.340 -0.000 0.000 0.201 474 Q C 1.180 177.267 176.000 0.145 0.000 0.890 474 Q CA 0.520 56.411 55.803 0.147 0.000 0.947 474 Q CB 0.899 29.716 28.738 0.131 0.000 1.081 474 Q HN 0.378 nan 8.270 nan 0.000 0.502 475 G N 1.211 110.111 108.800 0.167 0.000 2.155 475 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 475 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 475 G C 0.657 175.736 174.900 0.298 0.000 0.983 475 G CA 0.450 45.703 45.100 0.256 0.000 0.676 475 G HN 0.421 nan 8.290 nan 0.000 0.528 476 L N -0.465 120.867 121.223 0.181 0.000 2.612 476 L HA 0.516 4.856 4.340 -0.000 0.000 0.230 476 L C 1.269 178.190 176.870 0.085 0.000 1.140 476 L CA 0.789 55.734 54.840 0.176 0.000 0.896 476 L CB -0.375 41.750 42.059 0.111 0.000 1.065 476 L HN 0.665 nan 8.230 nan 0.000 0.447 477 M N -2.611 116.895 119.600 -0.156 0.000 2.790 477 M HA 0.760 5.240 4.480 -0.000 0.000 0.272 477 M C -0.948 174.547 176.300 -1.342 0.000 1.168 477 M CA -0.651 54.263 55.300 -0.644 0.000 0.829 477 M CB 1.741 34.166 32.600 -0.291 0.000 1.675 477 M HN -0.170 nan 8.290 nan 0.000 0.505 478 G N -0.067 107.707 108.800 -1.709 0.000 2.766 478 G HA2 0.530 4.490 3.960 -0.000 0.000 0.288 478 G HA3 0.530 4.490 3.960 -0.000 0.000 0.288 478 G C 0.086 174.542 174.900 -0.740 0.000 1.408 478 G CA -0.227 43.859 45.100 -1.690 0.000 0.852 478 G HN 1.099 nan 8.290 nan 0.000 0.487 479 S N -1.175 114.277 115.700 -0.412 0.000 2.481 479 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 479 S C 0.745 175.218 174.600 -0.211 0.000 0.996 479 S CA 1.304 59.368 58.200 -0.227 0.000 0.942 479 S CB 0.090 63.242 63.200 -0.080 0.000 0.768 479 S HN 0.493 nan 8.310 nan 0.000 0.520 480 E N 1.298 121.382 120.200 -0.193 0.000 2.693 480 E HA 0.202 4.552 4.350 -0.000 0.000 0.214 480 E C -0.334 176.225 176.600 -0.068 0.000 0.990 480 E CA -0.102 56.225 56.400 -0.122 0.000 1.047 480 E CB 0.692 30.325 29.700 -0.111 0.000 1.039 480 E HN 0.388 nan 8.360 nan 0.000 0.475 481 T N 1.736 116.239 114.554 -0.084 0.000 2.791 481 T HA 0.075 4.425 4.350 -0.000 0.000 0.323 481 T C 0.766 175.453 174.700 -0.022 0.000 1.082 481 T CA 0.345 62.440 62.100 -0.008 0.000 1.084 481 T CB 0.762 69.585 68.868 -0.074 0.000 0.992 481 T HN -0.002 nan 8.240 nan 0.000 0.547 482 I N 1.259 121.859 120.570 0.049 0.000 2.750 482 I HA 0.571 4.741 4.170 -0.000 0.000 0.308 482 I C -0.383 175.734 176.117 0.001 0.000 1.016 482 I CA -0.664 60.658 61.300 0.037 0.000 1.098 482 I CB 1.632 39.723 38.000 0.153 0.000 1.279 482 I HN 0.461 nan 8.210 nan 0.000 0.454 483 L N 1.831 123.022 121.223 -0.052 0.000 2.465 483 L HA 0.332 4.672 4.340 -0.000 0.000 0.257 483 L C -0.124 176.675 176.870 -0.120 0.000 0.988 483 L CA -0.371 54.431 54.840 -0.064 0.000 0.827 483 L CB 1.959 44.028 42.059 0.017 0.000 1.397 483 L HN 0.480 nan 8.230 nan 0.000 0.410 484 S N 0.749 116.363 115.700 -0.144 0.000 2.513 484 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 484 S C 0.139 174.757 174.600 0.030 0.000 1.254 484 S CA -0.366 57.761 58.200 -0.122 0.000 1.053 484 S CB 0.291 63.345 63.200 -0.244 0.000 0.958 484 S HN 0.727 nan 8.310 nan 0.000 0.491 485 N N 3.978 122.572 118.700 -0.177 0.000 2.401 485 N HA 0.118 4.857 4.740 -0.000 0.000 0.264 485 N C -1.218 174.125 175.510 -0.278 0.000 1.238 485 N CA -0.209 52.697 53.050 -0.241 0.000 0.889 485 N CB 0.186 38.310 38.487 -0.606 0.000 1.196 485 N HN 0.581 nan 8.380 nan 0.000 0.511 486 Y N 1.202 121.447 120.300 -0.092 0.000 2.326 486 Y HA 0.241 4.791 4.550 -0.000 0.000 0.333 486 Y C -1.723 174.160 175.900 -0.028 0.000 1.240 486 Y CA -1.410 56.640 58.100 -0.083 0.000 1.365 486 Y CB 0.112 38.524 38.460 -0.080 0.000 1.289 486 Y HN 0.201 nan 8.280 nan 0.000 0.548 487 P HA -0.049 nan 4.420 nan 0.000 0.264 487 P C -0.290 177.041 177.300 0.052 0.000 1.179 487 P CA 0.588 63.719 63.100 0.053 0.000 0.763 487 P CB 0.543 32.271 31.700 0.047 0.000 0.806 488 T N 1.557 116.074 114.554 -0.061 0.000 2.733 488 T HA 0.387 4.736 4.350 -0.000 0.000 0.312 488 T C -1.694 172.823 174.700 -0.305 0.000 1.590 488 T CA -0.802 61.233 62.100 -0.107 0.000 1.005 488 T CB 0.656 69.532 68.868 0.013 0.000 1.528 488 T HN 0.170 nan 8.240 nan 0.000 0.496 489 N N 0.595 119.107 118.700 -0.313 0.000 2.292 489 N HA 0.604 5.344 4.740 -0.000 0.000 0.303 489 N C -0.771 174.458 175.510 -0.469 0.000 1.140 489 N CA -0.550 52.296 53.050 -0.340 0.000 0.788 489 N CB 0.916 39.330 38.487 -0.121 0.000 1.361 489 N HN 0.474 nan 8.380 nan 0.000 0.489 490 F N 0.994 120.799 119.950 -0.241 0.000 2.472 490 F HA 0.156 4.683 4.527 -0.000 0.000 0.312 490 F C 1.993 177.735 175.800 -0.096 0.000 1.256 490 F CA -0.234 57.640 58.000 -0.211 0.000 1.275 490 F CB 0.079 38.991 39.000 -0.147 0.000 1.228 490 F HN 0.618 nan 8.300 nan 0.000 0.567 491 A N 1.182 124.127 122.820 0.209 0.000 1.917 491 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 491 A C 1.789 179.432 177.584 0.100 0.000 1.182 491 A CA 2.002 54.115 52.037 0.128 0.000 0.633 491 A CB -1.119 17.955 19.000 0.122 0.000 0.819 491 A HN 0.785 nan 8.150 nan 0.000 0.448 492 N N -0.949 117.819 118.700 0.113 0.000 2.434 492 N HA 0.250 4.990 4.740 -0.000 0.000 0.196 492 N C 1.011 176.564 175.510 0.072 0.000 1.183 492 N CA 1.454 54.545 53.050 0.069 0.000 0.849 492 N CB -0.188 38.319 38.487 0.032 0.000 0.992 492 N HN 0.820 nan 8.380 nan 0.000 0.460 493 G N -0.066 108.783 108.800 0.081 0.000 2.399 493 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.216 493 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.216 493 G C -0.104 174.831 174.900 0.059 0.000 1.096 493 G CA -0.075 45.057 45.100 0.055 0.000 0.650 493 G HN 0.554 nan 8.290 nan 0.000 0.512 494 N N 3.262 122.027 118.700 0.108 0.000 2.345 494 N HA 0.408 5.148 4.740 -0.000 0.000 0.243 494 N C -2.442 173.114 175.510 0.077 0.000 1.246 494 N CA -0.086 53.041 53.050 0.129 0.000 0.863 494 N CB 0.952 39.565 38.487 0.210 0.000 1.096 494 N HN 0.305 nan 8.380 nan 0.000 0.446 495 P HA 0.229 nan 4.420 nan 0.000 0.287 495 P C -0.597 176.622 177.300 -0.134 0.000 1.270 495 P CA -0.284 62.755 63.100 -0.101 0.000 0.844 495 P CB 0.980 32.654 31.700 -0.043 0.000 1.068 496 I N 3.215 123.564 120.570 -0.369 0.000 2.363 496 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 496 I C 0.751 176.817 176.117 -0.085 0.000 1.075 496 I CA -0.024 61.012 61.300 -0.440 0.000 1.333 496 I CB 0.083 37.608 38.000 -0.792 0.000 1.415 496 I HN 0.131 nan 8.210 nan 0.000 0.502 497 M N 6.590 126.226 119.600 0.060 0.000 2.494 497 M HA 0.299 4.779 4.480 -0.000 0.000 0.300 497 M C -0.712 175.732 176.300 0.240 0.000 1.189 497 M CA -0.627 54.753 55.300 0.134 0.000 0.982 497 M CB 1.153 33.817 32.600 0.106 0.000 1.534 497 M HN 0.351 nan 8.290 nan 0.000 0.488 498 Y N 0.609 120.980 120.300 0.117 0.000 2.317 498 Y HA 0.517 5.067 4.550 -0.000 0.000 0.325 498 Y C 0.304 176.219 175.900 0.025 0.000 1.066 498 Y CA 0.102 58.245 58.100 0.073 0.000 1.203 498 Y CB 0.570 39.111 38.460 0.135 0.000 1.127 498 Y HN 1.013 nan 8.280 nan 0.000 0.451 499 A N 4.126 126.762 122.820 -0.306 0.000 5.175 499 A HA -0.412 3.908 4.320 -0.000 0.000 0.332 499 A C 1.060 178.612 177.584 -0.053 0.000 1.800 499 A CA 2.223 54.121 52.037 -0.233 0.000 0.707 499 A CB -1.535 17.263 19.000 -0.338 0.000 1.405 499 A HN 0.745 nan 8.150 nan 0.000 0.388 500 N N 0.075 118.769 118.700 -0.011 0.000 2.236 500 N HA 0.223 4.963 4.740 -0.000 0.000 0.196 500 N C 0.147 175.719 175.510 0.104 0.000 1.114 500 N CA 0.973 54.049 53.050 0.043 0.000 0.859 500 N CB 0.493 38.995 38.487 0.024 0.000 0.982 500 N HN 0.706 nan 8.380 nan 0.000 0.493 501 S N 0.176 115.991 115.700 0.192 0.000 2.499 501 S HA 0.240 4.710 4.470 -0.000 0.000 0.279 501 S C 1.042 175.773 174.600 0.218 0.000 1.219 501 S CA -0.417 57.938 58.200 0.258 0.000 1.062 501 S CB 1.472 64.941 63.200 0.448 0.000 0.978 501 S HN -0.052 nan 8.310 nan 0.000 0.489 502 K N 3.408 123.883 120.400 0.126 0.000 2.459 502 K HA 0.338 4.658 4.320 -0.000 0.000 0.193 502 K C 0.781 177.408 176.600 0.045 0.000 1.030 502 K CA 0.852 57.181 56.287 0.070 0.000 1.026 502 K CB -0.364 32.160 32.500 0.039 0.000 0.809 502 K HN 0.976 nan 8.250 nan 0.000 0.504 503 G N -1.582 107.250 108.800 0.053 0.000 2.479 503 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 503 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 503 G C 0.123 174.848 174.900 -0.293 0.000 1.295 503 G CA -0.390 44.631 45.100 -0.131 0.000 0.922 503 G HN 0.202 nan 8.290 nan 0.000 0.582 504 T N -2.577 111.638 114.554 -0.565 0.000 2.206 504 T HA 0.838 5.188 4.350 -0.000 0.000 0.168 504 T C 1.274 175.497 174.700 -0.794 0.000 0.753 504 T CA 1.059 62.808 62.100 -0.586 0.000 1.041 504 T CB 0.871 69.367 68.868 -0.620 0.000 2.919 504 T HN 2.290 nan 8.240 nan 0.000 0.392 505 G N 0.830 109.088 108.800 -0.904 0.000 3.252 505 G HA2 0.609 4.569 3.960 -0.000 0.000 0.181 505 G HA3 0.609 4.569 3.960 -0.000 0.000 0.181 505 G C -0.395 173.955 174.900 -0.918 0.000 1.187 505 G CA -0.912 43.412 45.100 -1.293 0.000 0.886 505 G HN 0.553 nan 8.290 nan 0.000 0.615 506 M N 0.690 119.978 119.600 -0.521 0.000 2.197 506 M HA 0.570 5.050 4.480 -0.000 0.000 0.305 506 M C 0.210 176.349 176.300 -0.269 0.000 1.162 506 M CA 0.079 55.213 55.300 -0.276 0.000 1.099 506 M CB 0.774 33.321 32.600 -0.087 0.000 1.430 506 M HN 0.790 nan 8.290 nan 0.000 0.481 507 M N -0.596 118.889 119.600 -0.191 0.000 2.822 507 M HA 0.375 4.855 4.480 -0.000 0.000 0.275 507 M C -0.951 175.278 176.300 -0.119 0.000 1.084 507 M CA -0.874 54.316 55.300 -0.183 0.000 0.814 507 M CB 1.527 33.967 32.600 -0.266 0.000 1.693 507 M HN 0.674 nan 8.290 nan 0.000 0.531 508 T N -0.236 114.259 114.554 -0.098 0.000 2.849 508 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 508 T C 0.868 175.503 174.700 -0.108 0.000 1.004 508 T CA -0.704 61.343 62.100 -0.090 0.000 1.021 508 T CB 1.144 69.966 68.868 -0.077 0.000 1.013 508 T HN 0.715 nan 8.240 nan 0.000 0.527 509 L N 2.235 123.364 121.223 -0.157 0.000 2.021 509 L HA 0.044 4.384 4.340 -0.000 0.000 0.215 509 L C 2.597 179.366 176.870 -0.167 0.000 1.074 509 L CA 2.607 57.293 54.840 -0.257 0.000 0.760 509 L CB -1.689 40.170 42.059 -0.333 0.000 0.889 509 L HN 1.019 nan 8.230 nan 0.000 0.433 510 G N -0.964 107.779 108.800 -0.096 0.000 2.529 510 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 510 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 510 G C 1.454 176.379 174.900 0.042 0.000 1.177 510 G CA 1.009 46.093 45.100 -0.028 0.000 0.773 510 G HN 0.619 nan 8.290 nan 0.000 0.573 511 E N 0.637 120.873 120.200 0.060 0.000 2.106 511 E HA 0.075 4.425 4.350 -0.000 0.000 0.192 511 E C 2.628 179.386 176.600 0.264 0.000 0.984 511 E CA 1.256 57.763 56.400 0.178 0.000 0.806 511 E CB -0.377 29.372 29.700 0.081 0.000 0.750 511 E HN 0.339 nan 8.360 nan 0.000 0.458 512 A N 1.047 123.952 122.820 0.142 0.000 1.877 512 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 512 A C 2.228 179.929 177.584 0.195 0.000 1.186 512 A CA 1.348 53.510 52.037 0.208 0.000 0.620 512 A CB -0.725 18.312 19.000 0.063 0.000 0.822 512 A HN 0.352 nan 8.150 nan 0.000 0.443 513 L N -0.428 120.844 121.223 0.082 0.000 2.093 513 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 513 L C 2.226 179.169 176.870 0.122 0.000 1.085 513 L CA 1.714 56.618 54.840 0.106 0.000 0.755 513 L CB -0.473 41.605 42.059 0.032 0.000 0.904 513 L HN 0.503 nan 8.230 nan 0.000 0.435 514 N N -1.931 116.850 118.700 0.134 0.000 2.354 514 N HA -0.137 4.603 4.740 -0.000 0.000 0.179 514 N C 1.350 176.866 175.510 0.010 0.000 1.021 514 N CA 0.697 53.791 53.050 0.073 0.000 0.887 514 N CB 0.080 38.601 38.487 0.056 0.000 0.974 514 N HN 0.259 nan 8.380 nan 0.000 0.437 515 Y N 0.173 120.452 120.300 -0.035 0.000 2.509 515 Y HA 0.208 4.758 4.550 -0.000 0.000 0.270 515 Y C 0.885 176.657 175.900 -0.214 0.000 1.103 515 Y CA -0.018 57.960 58.100 -0.203 0.000 1.278 515 Y CB 0.608 38.795 38.460 -0.455 0.000 1.087 515 Y HN -0.213 nan 8.280 nan 0.000 0.542 516 S N 0.010 115.745 115.700 0.058 0.000 3.791 516 S HA -0.213 4.257 4.470 -0.000 0.000 0.393 516 S C -0.491 174.126 174.600 0.029 0.000 0.936 516 S CA -0.211 58.063 58.200 0.123 0.000 1.234 516 S CB -1.530 61.780 63.200 0.183 0.000 0.891 516 S HN 0.473 nan 8.310 nan 0.000 0.519 517 W N 2.577 123.837 121.300 -0.066 0.000 2.216 517 W HA 0.345 5.005 4.660 -0.000 0.000 0.326 517 W C 1.380 177.919 176.519 0.033 0.000 1.319 517 W CA -0.627 56.562 57.345 -0.259 0.000 1.213 517 W CB 0.341 29.650 29.460 -0.252 0.000 1.171 517 W HN 0.353 nan 8.180 nan 0.000 0.557 518 N N 2.127 121.045 118.700 0.363 0.000 2.207 518 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 518 N C 1.668 177.324 175.510 0.244 0.000 1.020 518 N CA 1.099 54.321 53.050 0.286 0.000 0.858 518 N CB -0.273 38.372 38.487 0.262 0.000 0.991 518 N HN 0.457 nan 8.380 nan 0.000 0.427 519 I N 1.704 122.397 120.570 0.206 0.000 2.113 519 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 519 I C -0.787 175.523 176.117 0.322 0.000 1.064 519 I CA 1.549 62.950 61.300 0.168 0.000 1.320 519 I CB -1.158 36.912 38.000 0.116 0.000 1.028 519 I HN 0.109 nan 8.210 nan 0.000 0.406 520 P HA -0.162 nan 4.420 nan 0.000 0.219 520 P C 1.269 178.813 177.300 0.407 0.000 1.146 520 P CA 1.762 65.103 63.100 0.401 0.000 0.808 520 P CB -0.039 31.845 31.700 0.308 0.000 0.779 521 A N -1.216 121.803 122.820 0.331 0.000 1.898 521 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 521 A C 2.240 179.896 177.584 0.120 0.000 1.183 521 A CA 1.118 53.246 52.037 0.152 0.000 0.622 521 A CB -1.866 17.182 19.000 0.080 0.000 0.824 521 A HN 0.151 nan 8.150 nan 0.000 0.444 522 Y N -0.564 119.759 120.300 0.039 0.000 2.069 522 Y HA -0.331 4.219 4.550 -0.000 0.000 0.278 522 Y C 2.053 177.956 175.900 0.005 0.000 1.175 522 Y CA 2.053 60.135 58.100 -0.030 0.000 1.134 522 Y CB -0.785 37.550 38.460 -0.207 0.000 0.965 522 Y HN 0.441 nan 8.280 nan 0.000 0.498 523 W N 0.177 121.311 121.300 -0.276 0.000 2.465 523 W HA -0.128 4.532 4.660 -0.000 0.000 0.268 523 W C 2.329 178.749 176.519 -0.165 0.000 1.242 523 W CA 1.388 58.548 57.345 -0.308 0.000 1.248 523 W CB -0.173 29.253 29.460 -0.056 0.000 1.118 523 W HN 0.030 nan 8.180 nan 0.000 0.587 524 T N -1.447 113.203 114.554 0.159 0.000 2.894 524 T HA -0.193 4.157 4.350 -0.000 0.000 0.258 524 T C 1.268 176.008 174.700 0.067 0.000 1.043 524 T CA 0.958 63.143 62.100 0.141 0.000 1.141 524 T CB -0.600 68.365 68.868 0.161 0.000 0.873 524 T HN 0.095 nan 8.240 nan 0.000 0.449 525 Y N 2.525 122.771 120.300 -0.089 0.000 2.163 525 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 525 Y C 2.717 178.569 175.900 -0.079 0.000 1.136 525 Y CA 1.134 59.184 58.100 -0.083 0.000 1.147 525 Y CB -0.225 38.189 38.460 -0.078 0.000 0.987 525 Y HN -0.115 nan 8.280 nan 0.000 0.509 526 R N 0.627 121.020 120.500 -0.179 0.000 2.112 526 R HA -0.294 4.046 4.340 -0.000 0.000 0.242 526 R C 2.448 178.679 176.300 -0.115 0.000 1.137 526 R CA 2.353 58.323 56.100 -0.216 0.000 0.944 526 R CB -0.904 29.188 30.300 -0.346 0.000 0.857 526 R HN 0.560 nan 8.270 nan 0.000 0.435 527 M N 0.558 120.141 119.600 -0.029 0.000 2.149 527 M HA -0.208 4.271 4.480 -0.000 0.000 0.261 527 M C 2.018 178.273 176.300 -0.077 0.000 1.064 527 M CA 1.606 56.901 55.300 -0.009 0.000 1.102 527 M CB -0.028 32.599 32.600 0.044 0.000 1.369 527 M HN 0.182 nan 8.290 nan 0.000 0.408 528 L N -0.385 120.741 121.223 -0.162 0.000 2.044 528 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 528 L C 2.690 179.434 176.870 -0.210 0.000 1.075 528 L CA 0.815 55.553 54.840 -0.171 0.000 0.747 528 L CB -0.865 41.096 42.059 -0.163 0.000 0.903 528 L HN 0.219 nan 8.230 nan 0.000 0.435 529 R N 0.754 121.042 120.500 -0.353 0.000 2.115 529 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 529 R C 2.092 178.327 176.300 -0.108 0.000 1.133 529 R CA 1.852 57.809 56.100 -0.238 0.000 0.935 529 R CB -0.964 29.179 30.300 -0.262 0.000 0.853 529 R HN 0.495 nan 8.270 nan 0.000 0.433 530 E N 0.619 120.772 120.200 -0.079 0.000 2.086 530 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 530 E C 1.292 177.880 176.600 -0.021 0.000 1.012 530 E CA 1.652 58.036 56.400 -0.026 0.000 0.812 530 E CB -0.223 29.479 29.700 0.004 0.000 0.743 530 E HN 0.379 nan 8.360 nan 0.000 0.453 531 N N -0.253 118.432 118.700 -0.025 0.000 2.434 531 N HA 0.079 4.819 4.740 -0.000 0.000 0.196 531 N C 0.157 175.658 175.510 -0.014 0.000 1.183 531 N CA 0.733 53.778 53.050 -0.008 0.000 0.849 531 N CB 0.605 39.097 38.487 0.008 0.000 0.992 531 N HN 0.216 nan 8.380 nan 0.000 0.460 532 G N 0.397 109.178 108.800 -0.032 0.000 2.412 532 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.297 532 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.297 532 G C 0.063 174.945 174.900 -0.029 0.000 0.965 532 G CA 0.157 45.236 45.100 -0.036 0.000 1.134 532 G HN 0.201 nan 8.290 nan 0.000 0.511 533 V N 0.135 120.031 119.914 -0.029 0.000 2.740 533 V HA 0.089 4.209 4.120 -0.000 0.000 0.303 533 V C 1.181 177.275 176.094 0.000 0.000 1.054 533 V CA 0.010 62.316 62.300 0.010 0.000 1.106 533 V CB 1.396 33.249 31.823 0.050 0.000 0.957 533 V HN 0.454 nan 8.190 nan 0.000 0.486 534 D N 3.394 123.796 120.400 0.003 0.000 2.662 534 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 534 D C 0.970 177.269 176.300 -0.002 0.000 1.090 534 D CA 0.296 54.265 54.000 -0.051 0.000 1.118 534 D CB 0.301 41.038 40.800 -0.105 0.000 1.129 534 D HN 0.318 nan 8.370 nan 0.000 0.472 535 V N 2.672 122.577 119.914 -0.016 0.000 2.515 535 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 535 V C 2.452 178.482 176.094 -0.106 0.000 1.058 535 V CA 1.924 64.267 62.300 0.072 0.000 1.064 535 V CB -0.322 31.567 31.823 0.111 0.000 0.675 535 V HN 0.545 nan 8.190 nan 0.000 0.461 536 K N 0.566 120.673 120.400 -0.488 0.000 2.296 536 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 536 K C 2.089 178.572 176.600 -0.196 0.000 1.048 536 K CA 1.317 57.256 56.287 -0.579 0.000 0.966 536 K CB -0.552 31.273 32.500 -1.125 0.000 0.754 536 K HN 0.324 nan 8.250 nan 0.000 0.466 537 G N 0.805 109.492 108.800 -0.188 0.000 2.469 537 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 537 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 537 G C 0.925 175.704 174.900 -0.201 0.000 1.136 537 G CA 1.001 45.982 45.100 -0.198 0.000 0.759 537 G HN 0.341 nan 8.290 nan 0.000 0.562 538 Y N 0.113 120.313 120.300 -0.167 0.000 2.130 538 Y HA 0.007 4.557 4.550 -0.000 0.000 0.287 538 Y C 3.194 179.017 175.900 -0.128 0.000 1.124 538 Y CA 1.267 59.242 58.100 -0.209 0.000 1.118 538 Y CB -0.230 38.084 38.460 -0.244 0.000 0.994 538 Y HN 0.017 nan 8.280 nan 0.000 0.497 539 M N 0.065 119.753 119.600 0.147 0.000 2.117 539 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 539 M C 1.703 178.128 176.300 0.209 0.000 1.065 539 M CA 1.641 57.064 55.300 0.205 0.000 1.114 539 M CB -1.115 31.629 32.600 0.240 0.000 1.361 539 M HN 0.391 nan 8.290 nan 0.000 0.408 540 E N 0.276 120.537 120.200 0.103 0.000 2.274 540 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 540 E C 1.826 178.389 176.600 -0.062 0.000 0.996 540 E CA 0.667 57.099 56.400 0.053 0.000 0.840 540 E CB -0.143 29.573 29.700 0.025 0.000 0.772 540 E HN 0.541 nan 8.360 nan 0.000 0.491 541 K N 0.127 120.449 120.400 -0.131 0.000 2.366 541 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 541 K C 1.568 177.761 176.600 -0.679 0.000 1.044 541 K CA 0.517 56.627 56.287 -0.294 0.000 0.973 541 K CB 0.171 32.516 32.500 -0.258 0.000 0.767 541 K HN 0.077 nan 8.250 nan 0.000 0.475 542 M N -0.660 118.665 119.600 -0.459 0.000 2.431 542 M HA 0.144 4.624 4.480 -0.000 0.000 0.237 542 M C 0.640 176.734 176.300 -0.343 0.000 1.130 542 M CA 0.203 55.105 55.300 -0.662 0.000 1.002 542 M CB 1.100 33.719 32.600 0.031 0.000 1.524 542 M HN 0.271 nan 8.290 nan 0.000 0.482 543 G N 0.270 108.943 108.800 -0.212 0.000 2.148 543 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 543 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 543 G C -0.297 174.569 174.900 -0.057 0.000 0.981 543 G CA -0.254 44.812 45.100 -0.057 0.000 0.670 543 G HN 0.476 nan 8.290 nan 0.000 0.528 544 Y N 0.207 120.539 120.300 0.052 0.000 2.304 544 Y HA 0.515 5.065 4.550 -0.000 0.000 0.327 544 Y C 0.964 176.903 175.900 0.065 0.000 1.209 544 Y CA -0.184 57.955 58.100 0.064 0.000 1.299 544 Y CB 0.986 39.486 38.460 0.067 0.000 1.249 544 Y HN 0.169 nan 8.280 nan 0.000 0.519 545 E N 3.484 123.809 120.200 0.209 0.000 2.121 545 E HA 0.419 4.768 4.350 -0.000 0.000 0.255 545 E C -1.310 175.327 176.600 0.062 0.000 0.906 545 E CA -0.087 56.388 56.400 0.126 0.000 0.745 545 E CB 0.425 30.170 29.700 0.076 0.000 1.155 545 E HN 0.440 nan 8.360 nan 0.000 0.424 546 I N 4.981 125.557 120.570 0.011 0.000 2.406 546 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 546 I C -1.424 174.561 176.117 -0.219 0.000 0.999 546 I CA -1.846 59.324 61.300 -0.216 0.000 1.124 546 I CB 1.874 39.530 38.000 -0.573 0.000 1.289 546 I HN 0.428 nan 8.210 nan 0.000 0.441 547 P HA 0.001 nan 4.420 nan 0.000 0.230 547 P C 0.100 177.357 177.300 -0.071 0.000 1.168 547 P CA 0.915 63.974 63.100 -0.068 0.000 0.793 547 P CB 0.604 32.275 31.700 -0.048 0.000 0.851 548 E N -0.691 119.403 120.200 -0.178 0.000 2.343 548 E HA 0.191 4.541 4.350 -0.000 0.000 0.260 548 E C -0.955 175.563 176.600 -0.137 0.000 0.908 548 E CA -0.745 55.607 56.400 -0.080 0.000 0.814 548 E CB 0.086 29.757 29.700 -0.049 0.000 1.302 548 E HN -0.115 nan 8.360 nan 0.000 0.408 549 Y N 2.165 122.500 120.300 0.059 0.000 2.502 549 Y HA 0.272 4.822 4.550 -0.000 0.000 0.295 549 Y C 1.737 177.754 175.900 0.195 0.000 1.193 549 Y CA 0.879 59.045 58.100 0.111 0.000 1.295 549 Y CB 1.016 39.559 38.460 0.138 0.000 1.059 549 Y HN 0.672 nan 8.280 nan 0.000 0.514 550 G N -0.745 108.182 108.800 0.211 0.000 3.159 550 G HA2 0.091 4.050 3.960 -0.000 0.000 0.232 550 G HA3 0.091 4.050 3.960 -0.000 0.000 0.232 550 G C 0.409 175.412 174.900 0.172 0.000 1.116 550 G CA -0.205 45.022 45.100 0.213 0.000 0.767 550 G HN 0.020 nan 8.290 nan 0.000 0.547 551 I N 2.081 122.705 120.570 0.090 0.000 3.015 551 I HA -0.097 4.073 4.170 -0.000 0.000 0.309 551 I C 1.274 177.444 176.117 0.089 0.000 1.229 551 I CA 0.447 61.763 61.300 0.026 0.000 1.430 551 I CB -0.079 37.875 38.000 -0.076 0.000 1.347 551 I HN 0.337 nan 8.210 nan 0.000 0.544 552 E N 3.648 123.909 120.200 0.102 0.000 2.106 552 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 552 E C 1.559 178.298 176.600 0.231 0.000 0.984 552 E CA 1.504 58.056 56.400 0.254 0.000 0.806 552 E CB 0.108 30.019 29.700 0.352 0.000 0.750 552 E HN 0.800 nan 8.360 nan 0.000 0.458 553 S N 0.581 116.304 115.700 0.038 0.000 2.803 553 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 553 S C 1.550 176.104 174.600 -0.075 0.000 0.953 553 S CA -0.173 58.044 58.200 0.029 0.000 0.983 553 S CB 0.005 63.159 63.200 -0.077 0.000 0.784 553 S HN 0.083 nan 8.310 nan 0.000 0.498 554 L N 2.435 123.554 121.223 -0.175 0.000 2.017 554 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 554 L C -1.122 175.556 176.870 -0.320 0.000 1.073 554 L CA 1.753 56.396 54.840 -0.328 0.000 0.745 554 L CB -1.304 40.419 42.059 -0.560 0.000 0.894 554 L HN 0.178 nan 8.230 nan 0.000 0.432 555 P HA -0.110 nan 4.420 nan 0.000 0.220 555 P C 1.362 178.580 177.300 -0.137 0.000 1.148 555 P CA 1.498 64.443 63.100 -0.257 0.000 0.803 555 P CB -0.086 31.496 31.700 -0.197 0.000 0.782 556 M N -2.090 117.470 119.600 -0.067 0.000 2.563 556 M HA 0.306 4.786 4.480 -0.000 0.000 0.231 556 M C 1.278 177.550 176.300 -0.047 0.000 1.136 556 M CA 0.785 56.079 55.300 -0.010 0.000 1.026 556 M CB -0.744 31.901 32.600 0.075 0.000 1.597 556 M HN 0.008 nan 8.290 nan 0.000 0.495 557 G N -0.598 108.135 108.800 -0.113 0.000 2.175 557 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 557 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 557 G C 0.508 175.339 174.900 -0.115 0.000 0.982 557 G CA -0.345 44.677 45.100 -0.130 0.000 0.641 557 G HN 0.723 nan 8.290 nan 0.000 0.527 558 G N -0.707 108.029 108.800 -0.107 0.000 2.491 558 G HA2 0.506 4.466 3.960 -0.000 0.000 0.238 558 G HA3 0.506 4.466 3.960 -0.000 0.000 0.238 558 G C 1.562 176.375 174.900 -0.144 0.000 1.277 558 G CA 1.473 46.505 45.100 -0.115 0.000 0.851 558 G HN 1.889 nan 8.290 nan 0.000 0.573 559 G N 0.140 108.864 108.800 -0.127 0.000 2.175 559 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 559 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 559 G C 0.337 175.140 174.900 -0.162 0.000 0.979 559 G CA 0.746 45.761 45.100 -0.142 0.000 0.663 559 G HN 0.919 nan 8.290 nan 0.000 0.533 560 I N -0.217 120.263 120.570 -0.151 0.000 2.509 560 I HA 0.628 4.798 4.170 -0.000 0.000 0.293 560 I C -0.313 175.742 176.117 -0.102 0.000 1.020 560 I CA -0.762 60.446 61.300 -0.154 0.000 1.088 560 I CB 1.930 39.808 38.000 -0.203 0.000 1.267 560 I HN 0.151 nan 8.210 nan 0.000 0.430 561 E N 5.045 125.205 120.200 -0.066 0.000 2.308 561 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 561 E C -1.268 175.331 176.600 -0.003 0.000 0.890 561 E CA -0.820 55.561 56.400 -0.032 0.000 0.754 561 E CB 3.325 33.017 29.700 -0.012 0.000 1.207 561 E HN 0.495 nan 8.360 nan 0.000 0.426 562 V N -1.434 118.490 119.914 0.016 0.000 3.114 562 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 562 V C 0.065 176.230 176.094 0.119 0.000 1.168 562 V CA -0.962 61.373 62.300 0.058 0.000 1.015 562 V CB 1.476 33.313 31.823 0.023 0.000 1.050 562 V HN 0.837 nan 8.190 nan 0.000 0.433 563 T N -0.440 114.181 114.554 0.112 0.000 2.847 563 T HA 0.494 4.844 4.350 -0.000 0.000 0.279 563 T C 1.103 175.946 174.700 0.238 0.000 0.984 563 T CA 0.155 62.316 62.100 0.102 0.000 0.988 563 T CB 1.445 70.347 68.868 0.057 0.000 1.040 563 T HN 0.779 nan 8.240 nan 0.000 0.528 564 V N 1.426 121.444 119.914 0.173 0.000 2.358 564 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 564 V C 3.168 179.361 176.094 0.165 0.000 1.047 564 V CA 2.000 64.483 62.300 0.305 0.000 1.035 564 V CB -1.784 30.118 31.823 0.132 0.000 0.658 564 V HN 1.079 nan 8.190 nan 0.000 0.452 565 A N 0.413 123.200 122.820 -0.054 0.000 1.892 565 A HA -0.360 3.960 4.320 -0.000 0.000 0.218 565 A C 2.233 179.857 177.584 0.067 0.000 1.188 565 A CA 2.571 54.557 52.037 -0.084 0.000 0.631 565 A CB -0.649 18.200 19.000 -0.252 0.000 0.822 565 A HN 0.593 nan 8.150 nan 0.000 0.447 566 Q N -0.811 119.046 119.800 0.095 0.000 2.167 566 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 566 Q C 1.833 177.902 176.000 0.115 0.000 0.970 566 Q CA 2.304 58.139 55.803 0.053 0.000 0.855 566 Q CB -0.650 28.072 28.738 -0.028 0.000 0.911 566 Q HN 0.856 nan 8.270 nan 0.000 0.438 567 H N -1.303 117.838 119.070 0.118 0.000 2.436 567 H HA -0.000 4.556 4.556 -0.000 0.000 0.294 567 H C 1.144 176.647 175.328 0.292 0.000 1.048 567 H CA 1.263 57.450 56.048 0.231 0.000 1.353 567 H CB 0.511 30.378 29.762 0.174 0.000 1.414 567 H HN 0.357 nan 8.280 nan 0.000 0.536 568 T N 0.813 115.496 114.554 0.216 0.000 2.803 568 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 568 T C 1.829 176.647 174.700 0.197 0.000 1.052 568 T CA 1.389 63.582 62.100 0.155 0.000 1.136 568 T CB -0.259 68.684 68.868 0.125 0.000 0.864 568 T HN 0.369 nan 8.240 nan 0.000 0.467 569 N N 0.892 119.710 118.700 0.196 0.000 2.409 569 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 569 N C 2.024 177.725 175.510 0.319 0.000 1.032 569 N CA 1.006 54.185 53.050 0.214 0.000 0.898 569 N CB -0.496 38.109 38.487 0.196 0.000 0.971 569 N HN 0.445 nan 8.380 nan 0.000 0.441 570 G N -1.034 107.982 108.800 0.360 0.000 2.402 570 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 570 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 570 G C 1.158 176.183 174.900 0.208 0.000 1.162 570 G CA 0.489 45.855 45.100 0.443 0.000 0.777 570 G HN 0.329 nan 8.290 nan 0.000 0.539 571 Y N 0.282 120.636 120.300 0.090 0.000 2.337 571 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 571 Y C 2.936 178.901 175.900 0.110 0.000 1.123 571 Y CA 1.047 59.178 58.100 0.052 0.000 1.201 571 Y CB -0.134 38.315 38.460 -0.019 0.000 1.011 571 Y HN 0.160 nan 8.280 nan 0.000 0.545 572 Q N 0.414 120.373 119.800 0.265 0.000 2.173 572 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 572 Q C 1.548 177.683 176.000 0.225 0.000 0.989 572 Q CA 2.350 58.285 55.803 0.220 0.000 0.872 572 Q CB -0.308 28.535 28.738 0.174 0.000 0.909 572 Q HN 0.452 nan 8.270 nan 0.000 0.420 573 T N 1.349 116.055 114.554 0.252 0.000 2.812 573 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 573 T C 2.012 176.825 174.700 0.189 0.000 1.042 573 T CA 0.912 63.178 62.100 0.276 0.000 1.140 573 T CB -0.120 68.978 68.868 0.384 0.000 0.870 573 T HN 0.221 nan 8.240 nan 0.000 0.445 574 L N 0.674 121.935 121.223 0.062 0.000 2.056 574 L HA -0.011 4.329 4.340 -0.000 0.000 0.207 574 L C 2.963 179.824 176.870 -0.015 0.000 1.078 574 L CA 1.164 55.950 54.840 -0.091 0.000 0.749 574 L CB -0.538 41.365 42.059 -0.261 0.000 0.901 574 L HN 0.259 nan 8.230 nan 0.000 0.433 575 A N -0.546 122.323 122.820 0.083 0.000 2.016 575 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 575 A C 1.496 179.249 177.584 0.281 0.000 1.162 575 A CA 1.067 53.222 52.037 0.197 0.000 0.662 575 A CB -0.470 18.718 19.000 0.314 0.000 0.812 575 A HN 0.400 nan 8.150 nan 0.000 0.450 576 N N 1.504 120.335 118.700 0.219 0.000 2.758 576 N HA 0.038 4.778 4.740 -0.000 0.000 0.293 576 N C -0.613 175.006 175.510 0.183 0.000 1.273 576 N CA -0.197 52.980 53.050 0.213 0.000 1.022 576 N CB -0.906 37.715 38.487 0.224 0.000 1.334 576 N HN 0.258 nan 8.380 nan 0.000 0.519 577 N N 0.779 119.587 118.700 0.179 0.000 2.707 577 N HA -0.214 4.526 4.740 -0.000 0.000 0.253 577 N C 0.940 176.533 175.510 0.138 0.000 0.998 577 N CA 1.276 54.409 53.050 0.137 0.000 0.751 577 N CB -1.504 37.061 38.487 0.130 0.000 0.920 577 N HN 0.662 nan 8.380 nan 0.000 0.539 578 G N -2.552 106.343 108.800 0.158 0.000 2.189 578 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 578 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 578 G C 0.128 175.157 174.900 0.216 0.000 0.975 578 G CA 0.442 45.684 45.100 0.236 0.000 0.644 578 G HN 0.526 nan 8.290 nan 0.000 0.537 579 V N 1.771 121.777 119.914 0.153 0.000 2.372 579 V HA 0.405 4.525 4.120 -0.000 0.000 0.261 579 V C 0.512 176.653 176.094 0.077 0.000 1.055 579 V CA -0.750 61.598 62.300 0.080 0.000 0.930 579 V CB 0.245 32.067 31.823 -0.002 0.000 1.031 579 V HN 0.378 nan 8.190 nan 0.000 0.479 580 Y N 5.879 126.162 120.300 -0.029 0.000 2.497 580 Y HA 0.277 4.827 4.550 0.000 0.000 0.334 580 Y C 0.281 176.130 175.900 -0.086 0.000 1.199 580 Y CA 0.127 58.238 58.100 0.019 0.000 1.425 580 Y CB 0.327 38.816 38.460 0.049 0.000 1.291 580 Y HN 0.614 nan 8.280 nan 0.000 0.562 581 H N 5.156 123.961 119.070 -0.441 0.000 2.679 581 H HA 0.152 4.708 4.556 0.000 0.000 0.360 581 H C -1.146 173.732 175.328 -0.749 0.000 1.105 581 H CA -0.891 54.915 56.048 -0.404 0.000 1.196 581 H CB 1.976 31.703 29.762 -0.059 0.000 1.636 581 H HN 0.741 nan 8.280 nan 0.000 0.531 582 Q N 3.170 122.734 119.800 -0.394 0.000 2.313 582 Q HA 0.100 4.440 4.340 -0.000 0.000 0.266 582 Q C -0.408 175.663 176.000 0.119 0.000 0.989 582 Q CA -0.681 54.946 55.803 -0.294 0.000 0.890 582 Q CB 0.684 29.474 28.738 0.087 0.000 1.200 582 Q HN 0.550 nan 8.270 nan 0.000 0.396 583 K N 4.078 124.520 120.400 0.069 0.000 2.511 583 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 583 K C -0.673 176.034 176.600 0.179 0.000 1.008 583 K CA 0.334 56.676 56.287 0.092 0.000 1.050 583 K CB 0.206 32.758 32.500 0.087 0.000 0.889 583 K HN 0.737 nan 8.250 nan 0.000 0.484 584 H N -0.539 118.473 119.070 -0.098 0.000 3.042 584 H HA 0.202 4.757 4.556 -0.000 0.000 0.346 584 H C -0.800 174.456 175.328 -0.120 0.000 1.294 584 H CA -1.093 54.888 56.048 -0.112 0.000 1.141 584 H CB 1.023 30.620 29.762 -0.276 0.000 1.872 584 H HN 0.310 nan 8.280 nan 0.000 0.541 585 V N 0.814 120.722 119.914 -0.010 0.000 3.379 585 V HA 0.129 4.249 4.120 -0.000 0.000 0.249 585 V C 0.603 176.689 176.094 -0.012 0.000 1.184 585 V CA 0.433 62.693 62.300 -0.068 0.000 1.106 585 V CB 0.240 31.991 31.823 -0.120 0.000 0.826 585 V HN 0.525 nan 8.190 nan 0.000 0.465 586 I N 0.752 121.368 120.570 0.076 0.000 2.377 586 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 586 I C 1.207 177.451 176.117 0.213 0.000 0.987 586 I CA 0.401 61.770 61.300 0.116 0.000 1.185 586 I CB 1.589 39.666 38.000 0.130 0.000 1.341 586 I HN 0.201 nan 8.210 nan 0.000 0.455 587 S N 4.710 120.503 115.700 0.155 0.000 2.497 587 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 587 S C 0.569 175.234 174.600 0.109 0.000 1.037 587 S CA -0.066 58.222 58.200 0.147 0.000 0.920 587 S CB 0.765 64.022 63.200 0.094 0.000 0.800 587 S HN 0.688 nan 8.310 nan 0.000 0.505 588 K N 0.203 120.679 120.400 0.127 0.000 2.578 588 K HA 0.560 4.880 4.320 -0.000 0.000 0.269 588 K C -2.336 174.344 176.600 0.134 0.000 0.941 588 K CA -0.645 55.692 56.287 0.083 0.000 0.847 588 K CB 1.487 34.000 32.500 0.023 0.000 1.397 588 K HN 0.159 nan 8.250 nan 0.000 0.422 589 I N 2.380 123.035 120.570 0.143 0.000 2.533 589 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 589 I C -0.959 175.203 176.117 0.075 0.000 1.056 589 I CA -0.700 60.663 61.300 0.105 0.000 1.057 589 I CB 2.343 40.394 38.000 0.086 0.000 1.240 589 I HN 0.606 nan 8.210 nan 0.000 0.423 590 E N 3.418 123.674 120.200 0.095 0.000 2.266 590 E HA 0.709 5.059 4.350 -0.000 0.000 0.268 590 E C -0.714 175.936 176.600 0.083 0.000 0.879 590 E CA -0.662 55.767 56.400 0.049 0.000 0.762 590 E CB 2.388 32.099 29.700 0.018 0.000 1.199 590 E HN 0.687 nan 8.360 nan 0.000 0.422 591 A N 1.669 124.483 122.820 -0.010 0.000 2.366 591 A HA 0.464 4.784 4.320 -0.000 0.000 0.249 591 A C 1.292 178.758 177.584 -0.196 0.000 1.084 591 A CA 0.505 52.397 52.037 -0.242 0.000 0.794 591 A CB 0.307 19.183 19.000 -0.207 0.000 1.034 591 A HN 0.842 nan 8.150 nan 0.000 0.491 592 A N 0.644 123.301 122.820 -0.271 0.000 2.117 592 A HA -0.227 4.093 4.320 -0.000 0.000 0.224 592 A C 1.144 178.673 177.584 -0.092 0.000 1.167 592 A CA 2.408 54.358 52.037 -0.146 0.000 0.664 592 A CB -0.648 18.267 19.000 -0.142 0.000 0.811 592 A HN 0.912 nan 8.150 nan 0.000 0.470 593 D N -3.848 116.501 120.400 -0.086 0.000 2.462 593 D HA 0.362 5.002 4.640 -0.000 0.000 0.221 593 D C 1.054 177.332 176.300 -0.035 0.000 1.173 593 D CA 0.762 54.732 54.000 -0.051 0.000 0.831 593 D CB -0.448 40.325 40.800 -0.044 0.000 1.001 593 D HN 0.820 nan 8.370 nan 0.000 0.499 594 G N 0.830 109.607 108.800 -0.039 0.000 2.241 594 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 594 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 594 G C 0.461 175.348 174.900 -0.022 0.000 0.998 594 G CA -0.178 44.907 45.100 -0.025 0.000 0.621 594 G HN 0.438 nan 8.290 nan 0.000 0.519 595 R N 0.125 120.613 120.500 -0.021 0.000 2.638 595 R HA 0.321 4.661 4.340 -0.000 0.000 0.268 595 R C 0.208 176.488 176.300 -0.033 0.000 1.006 595 R CA 0.253 56.346 56.100 -0.012 0.000 1.088 595 R CB 0.697 31.004 30.300 0.012 0.000 0.950 595 R HN 0.095 nan 8.270 nan 0.000 0.419 596 V N 5.183 125.073 119.914 -0.039 0.000 2.334 596 V HA 0.006 4.126 4.120 -0.000 0.000 0.267 596 V C 1.119 177.125 176.094 -0.146 0.000 1.040 596 V CA -0.017 62.244 62.300 -0.066 0.000 0.866 596 V CB 1.444 33.237 31.823 -0.050 0.000 1.019 596 V HN 0.700 nan 8.190 nan 0.000 0.468 597 V N 5.414 125.183 119.914 -0.242 0.000 2.407 597 V HA -0.022 4.098 4.120 -0.000 0.000 0.245 597 V C 0.291 176.291 176.094 -0.156 0.000 1.041 597 V CA 1.389 63.354 62.300 -0.559 0.000 1.040 597 V CB -0.297 31.219 31.823 -0.510 0.000 0.671 597 V HN 0.815 nan 8.190 nan 0.000 0.455 598 Y N -0.501 119.703 120.300 -0.161 0.000 2.482 598 Y HA 0.599 5.149 4.550 -0.000 0.000 0.334 598 Y C -0.947 174.938 175.900 -0.026 0.000 1.091 598 Y CA -1.048 57.011 58.100 -0.068 0.000 1.027 598 Y CB 1.620 40.051 38.460 -0.049 0.000 1.306 598 Y HN 0.096 nan 8.280 nan 0.000 0.446 599 E N 4.886 124.485 120.200 -1.002 0.000 2.263 599 E HA 0.206 4.556 4.350 -0.000 0.000 0.268 599 E C -1.907 174.179 176.600 -0.857 0.000 0.884 599 E CA -1.031 54.922 56.400 -0.746 0.000 0.766 599 E CB 1.198 30.707 29.700 -0.318 0.000 1.196 599 E HN 0.654 nan 8.360 nan 0.000 0.416 600 Y N 3.029 122.924 120.300 -0.674 0.000 2.805 600 Y HA 0.151 4.701 4.550 -0.000 0.000 0.331 600 Y C -0.331 175.394 175.900 -0.291 0.000 1.241 600 Y CA 0.846 58.714 58.100 -0.387 0.000 1.546 600 Y CB 0.395 38.678 38.460 -0.295 0.000 1.248 600 Y HN 0.563 nan 8.280 nan 0.000 0.559 601 Q N 5.082 124.303 119.800 -0.966 0.000 2.363 601 Q HA 0.297 4.637 4.340 -0.000 0.000 0.265 601 Q C -0.869 174.680 176.000 -0.752 0.000 1.032 601 Q CA -0.668 54.759 55.803 -0.628 0.000 0.746 601 Q CB 0.847 29.394 28.738 -0.319 0.000 1.237 601 Q HN 0.791 nan 8.270 nan 0.000 0.475 602 D N 2.103 122.185 120.400 -0.530 0.000 2.520 602 D HA 0.356 4.996 4.640 -0.000 0.000 0.243 602 D C 0.222 176.451 176.300 -0.118 0.000 1.160 602 D CA 1.366 55.217 54.000 -0.250 0.000 0.877 602 D CB 0.735 41.560 40.800 0.041 0.000 1.150 602 D HN 0.665 nan 8.370 nan 0.000 0.494 603 K N 3.952 124.323 120.400 -0.048 0.000 2.800 603 K HA 0.381 4.701 4.320 -0.000 0.000 0.185 603 K C -2.525 174.118 176.600 0.071 0.000 1.082 603 K CA -1.339 54.950 56.287 0.005 0.000 0.978 603 K CB 0.112 32.613 32.500 0.001 0.000 1.364 603 K HN 0.396 nan 8.250 nan 0.000 0.592 604 P HA 0.320 nan 4.420 nan 0.000 0.268 604 P C -0.557 176.742 177.300 -0.001 0.000 1.205 604 P CA -0.327 62.731 63.100 -0.071 0.000 0.771 604 P CB 1.382 33.053 31.700 -0.047 0.000 0.858 605 V N 3.002 122.931 119.914 0.026 0.000 2.711 605 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 605 V C -0.321 175.804 176.094 0.051 0.000 1.097 605 V CA -0.627 61.709 62.300 0.060 0.000 0.906 605 V CB 2.004 33.892 31.823 0.109 0.000 1.015 605 V HN 0.364 nan 8.190 nan 0.000 0.427 606 Q N 3.115 122.928 119.800 0.021 0.000 2.452 606 Q HA 0.364 4.704 4.340 -0.000 0.000 0.230 606 Q C 0.210 176.219 176.000 0.016 0.000 1.180 606 Q CA 0.183 56.008 55.803 0.036 0.000 0.914 606 Q CB 1.112 29.868 28.738 0.029 0.000 1.408 606 Q HN 0.624 nan 8.270 nan 0.000 0.520 607 V N 3.829 123.764 119.914 0.036 0.000 2.331 607 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 607 V C 0.095 176.128 176.094 -0.103 0.000 1.034 607 V CA 0.925 63.174 62.300 -0.085 0.000 1.027 607 V CB -0.279 31.479 31.823 -0.109 0.000 0.667 607 V HN 0.616 nan 8.190 nan 0.000 0.457 608 Y N 0.765 121.168 120.300 0.171 0.000 2.361 608 Y HA 0.461 5.011 4.550 -0.000 0.000 0.332 608 Y C 1.020 176.989 175.900 0.114 0.000 1.101 608 Y CA -0.636 57.567 58.100 0.170 0.000 1.137 608 Y CB 1.156 39.674 38.460 0.098 0.000 1.207 608 Y HN 0.160 nan 8.280 nan 0.000 0.463 609 S N 2.468 118.321 115.700 0.255 0.000 2.560 609 S HA -0.038 4.432 4.470 -0.000 0.000 0.276 609 S C 1.014 175.701 174.600 0.145 0.000 1.350 609 S CA -0.692 57.605 58.200 0.161 0.000 1.024 609 S CB 0.735 64.015 63.200 0.135 0.000 0.864 609 S HN 0.693 nan 8.310 nan 0.000 0.536 610 K N 1.689 122.154 120.400 0.108 0.000 2.152 610 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 610 K C 2.284 178.924 176.600 0.066 0.000 1.048 610 K CA 1.558 57.897 56.287 0.087 0.000 0.933 610 K CB -1.515 31.029 32.500 0.074 0.000 0.721 610 K HN 0.763 nan 8.250 nan 0.000 0.447 611 A N 1.330 124.193 122.820 0.071 0.000 1.898 611 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 611 A C 2.358 179.965 177.584 0.038 0.000 1.181 611 A CA 1.937 54.007 52.037 0.055 0.000 0.620 611 A CB -0.897 18.149 19.000 0.077 0.000 0.819 611 A HN 0.326 nan 8.150 nan 0.000 0.442 612 T N 0.337 114.926 114.554 0.057 0.000 2.737 612 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 612 T C 2.230 176.895 174.700 -0.059 0.000 1.038 612 T CA 1.565 63.675 62.100 0.017 0.000 1.144 612 T CB -0.431 68.486 68.868 0.082 0.000 0.866 612 T HN 0.566 nan 8.240 nan 0.000 0.434 613 A N 1.720 124.520 122.820 -0.033 0.000 1.930 613 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 613 A C 2.601 180.126 177.584 -0.098 0.000 1.175 613 A CA 2.120 54.097 52.037 -0.099 0.000 0.627 613 A CB -1.091 17.905 19.000 -0.007 0.000 0.815 613 A HN 0.636 nan 8.150 nan 0.000 0.443 614 T N -2.231 112.297 114.554 -0.044 0.000 2.942 614 T HA 0.056 4.406 4.350 -0.000 0.000 0.265 614 T C 1.764 176.410 174.700 -0.090 0.000 1.062 614 T CA 1.185 63.252 62.100 -0.056 0.000 1.139 614 T CB -0.441 68.421 68.868 -0.009 0.000 0.883 614 T HN 0.275 nan 8.240 nan 0.000 0.468 615 I N 0.605 121.133 120.570 -0.071 0.000 2.315 615 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 615 I C 2.619 178.690 176.117 -0.076 0.000 1.117 615 I CA 1.191 62.459 61.300 -0.053 0.000 1.404 615 I CB -0.356 37.640 38.000 -0.007 0.000 1.071 615 I HN 0.208 nan 8.210 nan 0.000 0.419 616 M N 0.374 119.902 119.600 -0.121 0.000 2.213 616 M HA -0.254 4.226 4.480 -0.000 0.000 0.263 616 M C 2.150 178.339 176.300 -0.185 0.000 1.062 616 M CA 1.865 57.071 55.300 -0.155 0.000 1.105 616 M CB -0.283 32.186 32.600 -0.219 0.000 1.385 616 M HN 0.140 nan 8.290 nan 0.000 0.417 617 Q N -0.774 118.877 119.800 -0.248 0.000 2.050 617 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 617 Q C 2.071 177.933 176.000 -0.231 0.000 0.980 617 Q CA 1.705 57.265 55.803 -0.404 0.000 0.840 617 Q CB -0.704 27.683 28.738 -0.584 0.000 0.898 617 Q HN 0.734 nan 8.270 nan 0.000 0.424 618 G N 0.752 109.481 108.800 -0.120 0.000 2.446 618 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 618 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 618 G C 1.356 176.252 174.900 -0.007 0.000 1.168 618 G CA 0.870 45.954 45.100 -0.028 0.000 0.771 618 G HN 0.215 nan 8.290 nan 0.000 0.551 619 L N -0.115 121.095 121.223 -0.022 0.000 2.043 619 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 619 L C 2.803 179.666 176.870 -0.012 0.000 1.075 619 L CA 0.841 55.669 54.840 -0.019 0.000 0.752 619 L CB -0.392 41.639 42.059 -0.046 0.000 0.891 619 L HN 0.180 nan 8.230 nan 0.000 0.432 620 L N -1.132 120.070 121.223 -0.035 0.000 2.418 620 L HA -0.060 4.280 4.340 -0.000 0.000 0.218 620 L C 2.686 179.569 176.870 0.021 0.000 1.125 620 L CA 0.324 55.164 54.840 -0.000 0.000 0.835 620 L CB -0.409 41.647 42.059 -0.005 0.000 0.953 620 L HN 0.213 nan 8.230 nan 0.000 0.454 621 R N 0.649 121.155 120.500 0.010 0.000 2.091 621 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 621 R C 1.936 178.279 176.300 0.072 0.000 1.136 621 R CA 1.545 57.685 56.100 0.067 0.000 0.959 621 R CB 0.077 30.422 30.300 0.076 0.000 0.856 621 R HN 0.397 nan 8.270 nan 0.000 0.437 622 E N -0.147 120.084 120.200 0.051 0.000 2.299 622 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 622 E C 2.076 178.701 176.600 0.042 0.000 0.998 622 E CA 0.589 57.018 56.400 0.049 0.000 0.851 622 E CB 0.096 29.822 29.700 0.043 0.000 0.795 622 E HN 0.187 nan 8.360 nan 0.000 0.492 623 V N 2.181 122.120 119.914 0.042 0.000 2.282 623 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 623 V C 2.449 178.565 176.094 0.036 0.000 1.057 623 V CA 1.721 64.044 62.300 0.038 0.000 1.032 623 V CB -0.640 31.212 31.823 0.049 0.000 0.645 623 V HN 0.212 nan 8.190 nan 0.000 0.447 624 L N -0.008 121.249 121.223 0.057 0.000 2.023 624 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 624 L C 2.660 179.563 176.870 0.055 0.000 1.073 624 L CA 1.645 56.528 54.840 0.071 0.000 0.745 624 L CB -1.022 41.115 42.059 0.131 0.000 0.900 624 L HN 0.322 nan 8.230 nan 0.000 0.435 625 S N 0.441 116.178 115.700 0.062 0.000 2.392 625 S HA -0.236 4.233 4.470 -0.000 0.000 0.232 625 S C 2.095 176.705 174.600 0.015 0.000 1.041 625 S CA 1.792 60.014 58.200 0.036 0.000 1.026 625 S CB -0.658 62.568 63.200 0.043 0.000 0.845 625 S HN 0.643 nan 8.310 nan 0.000 0.465 626 S N 1.086 116.793 115.700 0.013 0.000 2.489 626 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 626 S C 0.818 175.403 174.600 -0.024 0.000 0.995 626 S CA 0.308 58.506 58.200 -0.004 0.000 0.934 626 S CB -0.444 62.749 63.200 -0.012 0.000 0.771 626 S HN 0.486 nan 8.310 nan 0.000 0.522 627 R N -0.687 119.803 120.500 -0.016 0.000 3.863 627 R HA -0.134 4.206 4.340 -0.000 0.000 0.313 627 R C 0.643 176.956 176.300 0.021 0.000 1.202 627 R CA 0.634 56.730 56.100 -0.007 0.000 0.852 627 R CB -2.620 27.671 30.300 -0.016 0.000 1.292 627 R HN 0.425 nan 8.270 nan 0.000 0.519 628 V N -0.328 119.545 119.914 -0.068 0.000 2.407 628 V HA -0.160 3.959 4.120 -0.000 0.000 0.245 628 V C 2.304 178.398 176.094 0.000 0.000 1.041 628 V CA 2.346 64.548 62.300 -0.164 0.000 1.040 628 V CB -0.053 31.420 31.823 -0.583 0.000 0.671 628 V HN 0.688 nan 8.190 nan 0.000 0.455 629 T N -4.619 109.960 114.554 0.042 0.000 3.044 629 T HA 0.190 4.540 4.350 -0.000 0.000 0.260 629 T C 0.546 175.371 174.700 0.207 0.000 1.019 629 T CA 0.582 62.770 62.100 0.148 0.000 0.921 629 T CB 0.530 69.437 68.868 0.065 0.000 1.053 629 T HN 0.407 nan 8.240 nan 0.000 0.533 630 T N 0.651 115.241 114.554 0.060 0.000 2.894 630 T HA 0.477 4.827 4.350 -0.000 0.000 0.309 630 T C 0.757 175.309 174.700 -0.247 0.000 1.208 630 T CA 0.182 62.202 62.100 -0.133 0.000 1.016 630 T CB 1.880 70.711 68.868 -0.062 0.000 1.192 630 T HN 0.126 nan 8.240 nan 0.000 0.491 631 T N 1.397 115.688 114.554 -0.438 0.000 3.060 631 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 631 T C 1.668 176.238 174.700 -0.215 0.000 1.079 631 T CA 0.259 62.143 62.100 -0.360 0.000 1.013 631 T CB -0.645 67.927 68.868 -0.493 0.000 0.975 631 T HN 0.572 nan 8.240 nan 0.000 0.518 632 F N 3.113 122.880 119.950 -0.305 0.000 2.064 632 F HA -0.314 4.213 4.527 -0.000 0.000 0.292 632 F C 2.239 177.843 175.800 -0.327 0.000 1.107 632 F CA 2.087 59.900 58.000 -0.311 0.000 1.243 632 F CB -0.193 38.629 39.000 -0.297 0.000 0.949 632 F HN 0.020 nan 8.300 nan 0.000 0.506 633 K N 0.137 120.382 120.400 -0.258 0.000 2.160 633 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 633 K C 2.200 178.563 176.600 -0.395 0.000 1.047 633 K CA 1.617 57.680 56.287 -0.374 0.000 0.930 633 K CB -0.582 31.835 32.500 -0.138 0.000 0.720 633 K HN 0.355 nan 8.250 nan 0.000 0.450 634 S N 1.311 116.829 115.700 -0.303 0.000 2.371 634 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 634 S C 1.562 175.969 174.600 -0.323 0.000 1.029 634 S CA 0.870 58.915 58.200 -0.258 0.000 0.978 634 S CB -0.115 62.971 63.200 -0.190 0.000 0.833 634 S HN 0.337 nan 8.310 nan 0.000 0.466 635 N N 1.244 119.703 118.700 -0.402 0.000 2.300 635 N HA 0.046 4.786 4.740 -0.000 0.000 0.179 635 N C 1.648 176.842 175.510 -0.527 0.000 1.016 635 N CA 0.555 53.361 53.050 -0.407 0.000 0.876 635 N CB -0.255 37.989 38.487 -0.406 0.000 0.979 635 N HN 0.281 nan 8.380 nan 0.000 0.432 636 L N 1.190 121.985 121.223 -0.713 0.000 2.127 636 L HA 0.081 4.421 4.340 -0.000 0.000 0.203 636 L C 2.020 178.583 176.870 -0.511 0.000 1.080 636 L CA 1.435 55.812 54.840 -0.772 0.000 0.768 636 L CB -1.021 40.290 42.059 -1.247 0.000 0.924 636 L HN -0.066 nan 8.230 nan 0.000 0.444 637 T N -0.309 113.987 114.554 -0.429 0.000 2.620 637 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 637 T C 1.929 176.490 174.700 -0.231 0.000 1.044 637 T CA 2.112 64.049 62.100 -0.271 0.000 1.161 637 T CB -0.448 68.295 68.868 -0.210 0.000 0.862 637 T HN 0.460 nan 8.240 nan 0.000 0.438 638 S N 0.801 116.355 115.700 -0.244 0.000 2.402 638 S HA 0.099 4.569 4.470 -0.000 0.000 0.229 638 S C 1.975 176.447 174.600 -0.214 0.000 1.021 638 S CA 0.704 58.784 58.200 -0.200 0.000 0.974 638 S CB -0.297 62.782 63.200 -0.201 0.000 0.800 638 S HN 0.357 nan 8.310 nan 0.000 0.484 639 L N 0.614 121.660 121.223 -0.294 0.000 2.240 639 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 639 L C 0.867 177.608 176.870 -0.216 0.000 1.106 639 L CA 0.658 55.323 54.840 -0.291 0.000 0.793 639 L CB -0.067 41.734 42.059 -0.430 0.000 0.927 639 L HN 0.345 nan 8.230 nan 0.000 0.446 640 N N -0.899 117.671 118.700 -0.217 0.000 3.151 640 N HA 0.055 4.795 4.740 -0.000 0.000 0.219 640 N C -2.321 173.105 175.510 -0.140 0.000 1.434 640 N CA -0.667 52.291 53.050 -0.153 0.000 0.767 640 N CB 1.243 39.647 38.487 -0.137 0.000 1.564 640 N HN -0.266 nan 8.380 nan 0.000 0.612 641 P HA -0.123 nan 4.420 nan 0.000 0.216 641 P C 1.120 178.387 177.300 -0.055 0.000 1.150 641 P CA 1.398 64.443 63.100 -0.091 0.000 0.837 641 P CB 0.290 31.946 31.700 -0.073 0.000 0.786 642 T N 0.055 114.588 114.554 -0.036 0.000 2.857 642 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 642 T C 1.784 176.496 174.700 0.021 0.000 1.048 642 T CA 0.642 62.738 62.100 -0.006 0.000 1.139 642 T CB -0.742 68.126 68.868 0.000 0.000 0.874 642 T HN -0.031 nan 8.240 nan 0.000 0.455 643 L N 1.882 123.117 121.223 0.020 0.000 2.017 643 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 643 L C 2.636 179.618 176.870 0.187 0.000 1.073 643 L CA 1.826 56.715 54.840 0.082 0.000 0.745 643 L CB -1.167 40.913 42.059 0.034 0.000 0.894 643 L HN 0.235 nan 8.230 nan 0.000 0.432 644 A N -0.596 122.222 122.820 -0.005 0.000 2.093 644 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 644 A C 1.901 179.560 177.584 0.125 0.000 1.162 644 A CA 2.066 54.067 52.037 -0.061 0.000 0.655 644 A CB -0.765 18.096 19.000 -0.231 0.000 0.805 644 A HN 0.673 nan 8.150 nan 0.000 0.461 645 N N -0.446 118.317 118.700 0.105 0.000 2.353 645 N HA 0.224 4.964 4.740 -0.000 0.000 0.185 645 N C 0.829 176.390 175.510 0.085 0.000 1.098 645 N CA 0.723 53.825 53.050 0.088 0.000 0.872 645 N CB -0.278 38.230 38.487 0.034 0.000 0.970 645 N HN 0.502 nan 8.380 nan 0.000 0.467 646 A N 0.862 123.731 122.820 0.083 0.000 2.504 646 A HA -0.037 4.283 4.320 -0.000 0.000 0.242 646 A C 0.274 177.783 177.584 -0.125 0.000 1.100 646 A CA 0.134 52.117 52.037 -0.090 0.000 0.786 646 A CB 0.028 18.874 19.000 -0.256 0.000 1.050 646 A HN 0.087 nan 8.150 nan 0.000 0.512 647 D N 0.193 120.447 120.400 -0.244 0.000 2.522 647 D HA 0.301 4.940 4.640 -0.000 0.000 0.218 647 D C -1.040 175.269 176.300 0.014 0.000 1.149 647 D CA -0.126 53.848 54.000 -0.044 0.000 0.981 647 D CB -0.354 40.428 40.800 -0.030 0.000 1.041 647 D HN 0.353 nan 8.370 nan 0.000 0.518 648 W N 4.118 125.504 121.300 0.144 0.000 2.238 648 W HA 0.329 4.988 4.660 -0.000 0.000 0.321 648 W C 0.747 177.373 176.519 0.179 0.000 1.293 648 W CA -0.682 56.758 57.345 0.158 0.000 1.204 648 W CB 0.532 30.078 29.460 0.142 0.000 1.167 648 W HN 0.223 nan 8.180 nan 0.000 0.553 649 I N 1.220 122.008 120.570 0.363 0.000 3.002 649 I HA 1.061 5.231 4.170 -0.000 0.000 0.310 649 I C 0.231 176.435 176.117 0.144 0.000 1.087 649 I CA -0.880 60.525 61.300 0.176 0.000 1.017 649 I CB 2.262 40.245 38.000 -0.029 0.000 1.226 649 I HN 0.590 nan 8.210 nan 0.000 0.443 650 G N 2.372 111.222 108.800 0.083 0.000 2.360 650 G HA2 0.461 4.421 3.960 -0.000 0.000 0.276 650 G HA3 0.461 4.421 3.960 -0.000 0.000 0.276 650 G C -2.045 172.875 174.900 0.033 0.000 1.256 650 G CA -0.687 44.439 45.100 0.044 0.000 0.890 650 G HN 0.830 nan 8.290 nan 0.000 0.486 651 K N -0.239 120.139 120.400 -0.037 0.000 2.589 651 K HA 0.662 4.981 4.320 -0.000 0.000 0.265 651 K C -0.152 176.439 176.600 -0.015 0.000 0.935 651 K CA 0.153 56.453 56.287 0.020 0.000 0.850 651 K CB 1.405 33.970 32.500 0.109 0.000 1.372 651 K HN 1.132 nan 8.250 nan 0.000 0.420 652 T N -0.649 113.924 114.554 0.032 0.000 2.923 652 T HA 0.899 5.249 4.350 -0.000 0.000 0.281 652 T C 0.221 174.985 174.700 0.107 0.000 0.995 652 T CA -0.641 61.496 62.100 0.062 0.000 0.985 652 T CB 1.711 70.616 68.868 0.063 0.000 1.114 652 T HN 0.619 nan 8.240 nan 0.000 0.548 653 G N -0.348 108.552 108.800 0.166 0.000 2.719 653 G HA2 0.573 4.533 3.960 -0.000 0.000 0.298 653 G HA3 0.573 4.533 3.960 -0.000 0.000 0.298 653 G C -1.309 173.714 174.900 0.204 0.000 1.411 653 G CA -0.782 44.421 45.100 0.172 0.000 0.991 653 G HN 0.810 nan 8.290 nan 0.000 0.509 654 T N 1.322 115.962 114.554 0.142 0.000 2.949 654 T HA 0.549 4.899 4.350 -0.000 0.000 0.300 654 T C 0.500 175.262 174.700 0.103 0.000 0.988 654 T CA -0.444 61.726 62.100 0.116 0.000 0.993 654 T CB 1.252 70.143 68.868 0.040 0.000 0.984 654 T HN 0.942 nan 8.240 nan 0.000 0.442 655 T N 1.906 116.542 114.554 0.136 0.000 2.813 655 T HA 0.297 4.647 4.350 -0.000 0.000 0.297 655 T C 0.591 175.327 174.700 0.061 0.000 1.036 655 T CA -0.893 61.270 62.100 0.105 0.000 1.044 655 T CB 0.343 69.292 68.868 0.136 0.000 0.993 655 T HN 0.637 nan 8.240 nan 0.000 0.535 656 N N 1.183 119.910 118.700 0.044 0.000 2.379 656 N HA 0.109 4.849 4.740 -0.000 0.000 0.260 656 N C -0.037 175.487 175.510 0.023 0.000 1.254 656 N CA -0.816 52.248 53.050 0.023 0.000 0.958 656 N CB 0.435 38.936 38.487 0.023 0.000 1.208 656 N HN 0.684 nan 8.380 nan 0.000 0.532 657 Q N -1.212 118.596 119.800 0.013 0.000 2.224 657 Q HA -0.232 4.108 4.340 -0.000 0.000 0.189 657 Q C -0.754 175.260 176.000 0.022 0.000 0.639 657 Q CA 1.639 57.454 55.803 0.020 0.000 1.436 657 Q CB -1.959 26.798 28.738 0.032 0.000 1.626 657 Q HN 0.930 nan 8.270 nan 0.000 0.768 658 D N -0.537 119.874 120.400 0.018 0.000 2.907 658 D HA -0.167 4.473 4.640 -0.000 0.000 0.226 658 D C 1.071 177.375 176.300 0.007 0.000 1.141 658 D CA 1.306 55.310 54.000 0.006 0.000 0.779 658 D CB -0.930 39.865 40.800 -0.009 0.000 1.095 658 D HN 0.811 nan 8.370 nan 0.000 0.430 659 E N -0.720 119.503 120.200 0.038 0.000 2.307 659 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 659 E C 0.369 176.995 176.600 0.043 0.000 0.975 659 E CA 0.347 56.771 56.400 0.041 0.000 0.878 659 E CB 0.445 30.193 29.700 0.079 0.000 0.845 659 E HN 0.244 nan 8.360 nan 0.000 0.488 660 N N 0.874 119.633 118.700 0.098 0.000 2.272 660 N HA 0.360 5.100 4.740 -0.000 0.000 0.305 660 N C -0.618 174.919 175.510 0.046 0.000 1.103 660 N CA -0.499 52.606 53.050 0.092 0.000 0.791 660 N CB 1.817 40.541 38.487 0.396 0.000 1.356 660 N HN -0.031 nan 8.380 nan 0.000 0.486 661 M N 1.167 120.660 119.600 -0.178 0.000 2.395 661 M HA 0.415 4.894 4.480 -0.000 0.000 0.307 661 M C -1.278 174.956 176.300 -0.110 0.000 1.091 661 M CA -0.329 54.931 55.300 -0.065 0.000 0.919 661 M CB 1.628 34.121 32.600 -0.177 0.000 1.662 661 M HN 0.503 nan 8.290 nan 0.000 0.440 662 W N 2.767 124.067 121.300 -0.000 0.000 2.864 662 W HA 0.718 5.378 4.660 -0.000 0.000 0.343 662 W C -1.174 175.325 176.519 -0.033 0.000 1.109 662 W CA -0.631 56.735 57.345 0.035 0.000 1.192 662 W CB 1.578 31.105 29.460 0.111 0.000 1.426 662 W HN 0.440 nan 8.180 nan 0.000 0.529 663 L N 4.452 125.792 121.223 0.195 0.000 2.404 663 L HA 0.543 4.883 4.340 -0.000 0.000 0.272 663 L C -1.121 175.720 176.870 -0.048 0.000 0.980 663 L CA -1.082 53.762 54.840 0.007 0.000 0.836 663 L CB 1.000 43.000 42.059 -0.099 0.000 1.238 663 L HN 0.236 nan 8.230 nan 0.000 0.408 664 M N 6.411 125.892 119.600 -0.198 0.000 2.157 664 M HA 0.480 4.960 4.480 -0.000 0.000 0.354 664 M C -0.798 175.347 176.300 -0.260 0.000 1.170 664 M CA -0.257 54.825 55.300 -0.364 0.000 1.060 664 M CB 1.068 33.025 32.600 -1.072 0.000 1.615 664 M HN 0.436 nan 8.290 nan 0.000 0.460 665 L N 1.392 122.548 121.223 -0.111 0.000 2.342 665 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 665 L C 0.028 177.030 176.870 0.219 0.000 1.008 665 L CA -0.403 54.452 54.840 0.024 0.000 0.818 665 L CB 2.281 44.331 42.059 -0.016 0.000 1.296 665 L HN 0.684 nan 8.230 nan 0.000 0.427 666 S N -0.293 115.588 115.700 0.302 0.000 2.541 666 S HA 0.661 5.131 4.470 -0.000 0.000 0.271 666 S C -0.478 174.280 174.600 0.263 0.000 1.133 666 S CA -0.704 57.696 58.200 0.332 0.000 0.876 666 S CB 2.273 65.672 63.200 0.332 0.000 1.105 666 S HN 0.735 nan 8.310 nan 0.000 0.470 667 T N -0.368 114.254 114.554 0.112 0.000 2.922 667 T HA 0.554 4.904 4.350 -0.000 0.000 0.281 667 T C -2.440 172.223 174.700 -0.061 0.000 1.005 667 T CA -2.123 59.902 62.100 -0.125 0.000 0.982 667 T CB 0.750 69.420 68.868 -0.330 0.000 1.158 667 T HN 0.188 nan 8.240 nan 0.000 0.566 668 P HA 0.047 nan 4.420 nan 0.000 0.223 668 P C 1.305 178.528 177.300 -0.128 0.000 1.144 668 P CA 0.803 63.567 63.100 -0.561 0.000 0.783 668 P CB 0.139 31.362 31.700 -0.795 0.000 0.771 669 R N -1.752 118.692 120.500 -0.093 0.000 2.175 669 R HA 0.257 4.597 4.340 -0.000 0.000 0.202 669 R C 0.633 176.925 176.300 -0.013 0.000 1.018 669 R CA 0.456 56.526 56.100 -0.050 0.000 1.029 669 R CB 0.166 30.420 30.300 -0.075 0.000 0.959 669 R HN 0.215 nan 8.270 nan 0.000 0.480 670 L N 0.067 121.316 121.223 0.042 0.000 2.371 670 L HA 0.427 4.767 4.340 -0.000 0.000 0.262 670 L C -0.683 176.302 176.870 0.192 0.000 1.006 670 L CA -0.750 54.115 54.840 0.042 0.000 0.818 670 L CB 2.560 44.532 42.059 -0.145 0.000 1.354 670 L HN -0.126 nan 8.230 nan 0.000 0.415 671 T N 2.416 117.072 114.554 0.171 0.000 2.856 671 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 671 T C -1.080 173.760 174.700 0.232 0.000 1.008 671 T CA -0.398 61.841 62.100 0.231 0.000 0.997 671 T CB 2.119 71.109 68.868 0.203 0.000 0.992 671 T HN 0.282 nan 8.240 nan 0.000 0.454 672 L N 2.710 124.101 121.223 0.280 0.000 2.372 672 L HA 0.750 5.090 4.340 -0.000 0.000 0.274 672 L C 0.069 177.021 176.870 0.136 0.000 0.988 672 L CA -0.103 54.880 54.840 0.239 0.000 0.833 672 L CB 1.100 43.387 42.059 0.380 0.000 1.236 672 L HN 0.761 nan 8.230 nan 0.000 0.410 673 G N 2.656 111.532 108.800 0.126 0.000 2.356 673 G HA2 0.614 4.574 3.960 -0.000 0.000 0.298 673 G HA3 0.614 4.574 3.960 -0.000 0.000 0.298 673 G C -0.482 174.516 174.900 0.163 0.000 1.145 673 G CA -0.139 45.041 45.100 0.135 0.000 0.850 673 G HN 0.948 nan 8.290 nan 0.000 0.487 674 G N -0.011 108.896 108.800 0.177 0.000 2.638 674 G HA2 0.550 4.510 3.960 -0.000 0.000 0.302 674 G HA3 0.550 4.510 3.960 -0.000 0.000 0.302 674 G C -1.735 173.185 174.900 0.033 0.000 1.365 674 G CA -0.814 44.360 45.100 0.123 0.000 0.987 674 G HN 0.819 nan 8.290 nan 0.000 0.495 675 W N 3.701 124.786 121.300 -0.359 0.000 2.864 675 W HA 0.795 5.455 4.660 -0.000 0.000 0.343 675 W C -0.987 175.234 176.519 -0.497 0.000 1.109 675 W CA -1.239 55.664 57.345 -0.737 0.000 1.192 675 W CB 1.466 30.087 29.460 -1.398 0.000 1.426 675 W HN 0.669 nan 8.180 nan 0.000 0.529 676 I N 2.780 122.374 120.570 -1.626 0.000 2.994 676 I HA 1.061 5.231 4.170 -0.000 0.000 0.306 676 I C -0.026 174.727 176.117 -2.273 0.000 1.195 676 I CA -0.877 59.311 61.300 -1.854 0.000 1.001 676 I CB 1.942 39.355 38.000 -0.977 0.000 1.244 676 I HN 0.887 nan 8.210 nan 0.000 0.437 677 G N 1.406 109.114 108.800 -1.820 0.000 2.335 677 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 677 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 677 G C -2.187 172.355 174.900 -0.597 0.000 1.261 677 G CA -0.845 43.733 45.100 -0.869 0.000 0.871 677 G HN 0.857 nan 8.290 nan 0.000 0.491 678 H N -0.215 118.823 119.070 -0.055 0.000 2.600 678 H HA 0.402 4.958 4.556 -0.000 0.000 0.357 678 H C 0.115 175.534 175.328 0.153 0.000 1.106 678 H CA -0.749 55.273 56.048 -0.044 0.000 1.193 678 H CB 2.346 31.905 29.762 -0.339 0.000 1.594 678 H HN 0.351 nan 8.280 nan 0.000 0.526 679 D N 1.208 121.804 120.400 0.327 0.000 2.178 679 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 679 D C 1.173 177.596 176.300 0.206 0.000 0.980 679 D CA 1.357 55.523 54.000 0.278 0.000 0.842 679 D CB -0.029 40.920 40.800 0.249 0.000 0.948 679 D HN 0.709 nan 8.370 nan 0.000 0.472 680 D N -1.162 119.366 120.400 0.213 0.000 2.340 680 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 680 D C 0.221 176.627 176.300 0.176 0.000 1.039 680 D CA -0.012 54.092 54.000 0.173 0.000 0.866 680 D CB -0.453 40.443 40.800 0.160 0.000 0.913 680 D HN 0.105 nan 8.370 nan 0.000 0.523 681 N N -1.654 117.159 118.700 0.188 0.000 2.984 681 N HA -0.228 4.512 4.740 -0.000 0.000 0.227 681 N C -0.260 175.333 175.510 0.139 0.000 0.903 681 N CA 1.003 54.145 53.050 0.153 0.000 0.995 681 N CB -1.621 36.941 38.487 0.125 0.000 1.065 681 N HN 0.766 nan 8.380 nan 0.000 0.585 682 H N -1.376 117.739 119.070 0.074 0.000 2.654 682 H HA 0.521 5.077 4.556 -0.000 0.000 0.376 682 H C 0.157 175.549 175.328 0.108 0.000 1.503 682 H CA 0.151 56.219 56.048 0.033 0.000 1.464 682 H CB 0.421 30.145 29.762 -0.062 0.000 1.565 682 H HN -0.072 nan 8.280 nan 0.000 0.614 683 S N 0.689 116.458 115.700 0.115 0.000 2.533 683 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 683 S C 0.147 174.789 174.600 0.070 0.000 1.304 683 S CA -0.579 57.667 58.200 0.076 0.000 1.063 683 S CB -0.196 63.059 63.200 0.092 0.000 0.881 683 S HN 0.355 nan 8.310 nan 0.000 0.493 684 L N 2.514 123.750 121.223 0.022 0.000 2.479 684 L HA 0.345 4.685 4.340 -0.000 0.000 0.249 684 L C 1.051 177.927 176.870 0.011 0.000 1.178 684 L CA -0.642 54.197 54.840 -0.002 0.000 0.811 684 L CB 0.315 42.297 42.059 -0.129 0.000 1.187 684 L HN 0.660 nan 8.230 nan 0.000 0.480 685 S N -0.854 114.846 115.700 0.001 0.000 2.593 685 S HA 0.062 4.532 4.470 -0.000 0.000 0.269 685 S C 0.682 175.273 174.600 -0.014 0.000 1.334 685 S CA -0.549 57.652 58.200 0.002 0.000 1.015 685 S CB 1.031 64.232 63.200 0.003 0.000 0.912 685 S HN 0.662 nan 8.310 nan 0.000 0.541 686 Q N -0.008 119.783 119.800 -0.016 0.000 2.197 686 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 686 Q C 1.346 177.335 176.000 -0.019 0.000 0.993 686 Q CA 1.841 57.626 55.803 -0.030 0.000 0.883 686 Q CB -0.172 28.540 28.738 -0.044 0.000 0.916 686 Q HN 0.660 nan 8.270 nan 0.000 0.418 687 Q N -1.496 118.309 119.800 0.008 0.000 2.360 687 Q HA 0.180 4.520 4.340 -0.000 0.000 0.202 687 Q C 1.408 177.438 176.000 0.051 0.000 0.915 687 Q CA 0.587 56.434 55.803 0.075 0.000 0.943 687 Q CB 0.120 28.918 28.738 0.100 0.000 1.064 687 Q HN 0.365 nan 8.270 nan 0.000 0.511 688 A N 0.138 122.948 122.820 -0.016 0.000 1.927 688 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 688 A C 2.102 179.640 177.584 -0.077 0.000 1.185 688 A CA 2.027 54.020 52.037 -0.074 0.000 0.639 688 A CB -1.024 17.896 19.000 -0.133 0.000 0.820 688 A HN 0.445 nan 8.150 nan 0.000 0.451 689 G N -2.143 106.634 108.800 -0.040 0.000 2.404 689 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 689 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 689 G C 1.550 176.457 174.900 0.011 0.000 1.189 689 G CA 1.140 46.225 45.100 -0.024 0.000 0.789 689 G HN 0.579 nan 8.290 nan 0.000 0.533 690 Y N 1.459 121.723 120.300 -0.060 0.000 2.070 690 Y HA -0.117 4.433 4.550 0.000 0.000 0.280 690 Y C 3.076 178.949 175.900 -0.045 0.000 1.148 690 Y CA 2.393 60.462 58.100 -0.052 0.000 1.125 690 Y CB -0.453 37.972 38.460 -0.058 0.000 0.975 690 Y HN 0.236 nan 8.280 nan 0.000 0.492 691 S N -0.540 115.063 115.700 -0.162 0.000 2.346 691 S HA -0.057 4.413 4.470 -0.000 0.000 0.204 691 S C 1.678 176.209 174.600 -0.114 0.000 1.008 691 S CA 0.931 59.020 58.200 -0.185 0.000 0.925 691 S CB -0.637 62.547 63.200 -0.027 0.000 0.903 691 S HN 0.622 nan 8.310 nan 0.000 0.537 692 N N 2.364 121.022 118.700 -0.071 0.000 2.036 692 N HA -0.113 4.627 4.740 -0.000 0.000 0.195 692 N C 1.630 177.112 175.510 -0.047 0.000 1.037 692 N CA 1.693 54.697 53.050 -0.077 0.000 0.855 692 N CB -0.623 37.800 38.487 -0.106 0.000 1.033 692 N HN 0.415 nan 8.380 nan 0.000 0.423 693 N N 0.192 118.852 118.700 -0.068 0.000 2.084 693 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 693 N C 1.429 176.962 175.510 0.039 0.000 1.030 693 N CA 1.055 54.098 53.050 -0.012 0.000 0.849 693 N CB -0.321 38.113 38.487 -0.089 0.000 1.012 693 N HN 0.074 nan 8.380 nan 0.000 0.423 694 S N 0.332 116.012 115.700 -0.033 0.000 2.369 694 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 694 S C 1.711 176.313 174.600 0.002 0.000 1.043 694 S CA 1.647 59.835 58.200 -0.019 0.000 1.074 694 S CB -0.728 62.397 63.200 -0.125 0.000 0.962 694 S HN 0.562 nan 8.310 nan 0.000 0.433 695 N N 0.374 119.047 118.700 -0.045 0.000 2.142 695 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 695 N C 1.607 177.173 175.510 0.094 0.000 1.023 695 N CA 1.605 54.632 53.050 -0.038 0.000 0.852 695 N CB -0.609 37.855 38.487 -0.038 0.000 0.998 695 N HN 0.517 nan 8.380 nan 0.000 0.424 696 Y N 0.951 121.248 120.300 -0.004 0.000 2.114 696 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 696 Y C 2.145 178.073 175.900 0.047 0.000 1.165 696 Y CA 2.209 60.313 58.100 0.007 0.000 1.148 696 Y CB -0.407 38.006 38.460 -0.079 0.000 0.972 696 Y HN 0.121 nan 8.280 nan 0.000 0.504 697 M N -0.028 119.482 119.600 -0.149 0.000 2.159 697 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 697 M C 2.523 178.758 176.300 -0.107 0.000 1.063 697 M CA 1.537 56.699 55.300 -0.231 0.000 1.110 697 M CB -0.743 31.809 32.600 -0.079 0.000 1.374 697 M HN 0.470 nan 8.290 nan 0.000 0.411 698 A N 0.311 123.096 122.820 -0.060 0.000 1.892 698 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 698 A C 1.868 179.219 177.584 -0.388 0.000 1.188 698 A CA 1.811 53.643 52.037 -0.343 0.000 0.631 698 A CB -1.314 17.348 19.000 -0.563 0.000 0.822 698 A HN 0.533 nan 8.150 nan 0.000 0.447 699 H N -1.536 117.320 119.070 -0.357 0.000 2.353 699 H HA -0.113 4.442 4.556 -0.000 0.000 0.300 699 H C 2.091 177.269 175.328 -0.251 0.000 1.090 699 H CA 1.683 57.502 56.048 -0.382 0.000 1.327 699 H CB -0.363 29.067 29.762 -0.555 0.000 1.383 699 H HN 0.404 nan 8.280 nan 0.000 0.508 700 L N 0.683 121.769 121.223 -0.228 0.000 2.083 700 L HA -0.101 4.238 4.340 -0.000 0.000 0.209 700 L C 2.426 179.323 176.870 0.045 0.000 1.083 700 L CA 1.061 55.803 54.840 -0.163 0.000 0.752 700 L CB -0.634 41.200 42.059 -0.375 0.000 0.899 700 L HN -0.027 nan 8.230 nan 0.000 0.433 701 V N -0.438 119.494 119.914 0.030 0.000 2.591 701 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 701 V C 2.322 178.528 176.094 0.187 0.000 1.053 701 V CA 1.379 63.791 62.300 0.186 0.000 1.068 701 V CB -0.473 31.280 31.823 -0.117 0.000 0.689 701 V HN 0.526 nan 8.190 nan 0.000 0.462 702 N N 1.130 119.829 118.700 -0.001 0.000 2.013 702 N HA -0.178 4.562 4.740 -0.000 0.000 0.195 702 N C 1.870 177.450 175.510 0.118 0.000 1.051 702 N CA 2.096 55.155 53.050 0.015 0.000 0.851 702 N CB -0.511 37.906 38.487 -0.117 0.000 1.044 702 N HN 0.365 nan 8.380 nan 0.000 0.422 703 A N 0.655 123.542 122.820 0.112 0.000 1.927 703 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 703 A C 2.390 180.064 177.584 0.150 0.000 1.185 703 A CA 1.694 53.810 52.037 0.133 0.000 0.639 703 A CB -1.032 18.050 19.000 0.137 0.000 0.820 703 A HN 0.461 nan 8.150 nan 0.000 0.451 704 I N -1.219 119.483 120.570 0.220 0.000 2.113 704 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 704 I C 2.869 179.112 176.117 0.210 0.000 1.070 704 I CA 1.737 63.165 61.300 0.213 0.000 1.332 704 I CB -0.489 37.676 38.000 0.275 0.000 1.044 704 I HN 0.437 nan 8.210 nan 0.000 0.402 705 Q N 0.741 120.789 119.800 0.414 0.000 2.061 705 Q HA -0.240 4.099 4.340 -0.000 0.000 0.204 705 Q C 2.177 178.286 176.000 0.181 0.000 0.984 705 Q CA 1.579 57.597 55.803 0.358 0.000 0.846 705 Q CB -0.162 28.845 28.738 0.448 0.000 0.902 705 Q HN 0.492 nan 8.270 nan 0.000 0.421 706 Q N -0.918 118.971 119.800 0.149 0.000 2.443 706 Q HA -0.098 4.242 4.340 -0.000 0.000 0.213 706 Q C 1.424 177.467 176.000 0.072 0.000 0.982 706 Q CA 1.224 57.083 55.803 0.094 0.000 0.894 706 Q CB -0.050 28.734 28.738 0.077 0.000 0.947 706 Q HN 0.408 nan 8.270 nan 0.000 0.480 707 A N -0.628 122.235 122.820 0.071 0.000 2.140 707 A HA 0.120 4.440 4.320 -0.000 0.000 0.209 707 A C 1.064 178.659 177.584 0.018 0.000 1.181 707 A CA 0.299 52.359 52.037 0.038 0.000 0.824 707 A CB 0.633 19.653 19.000 0.033 0.000 0.879 707 A HN 0.099 nan 8.150 nan 0.000 0.480 708 S N -0.024 115.689 115.700 0.022 0.000 2.383 708 S HA 0.469 4.939 4.470 -0.000 0.000 0.196 708 S C -2.575 172.036 174.600 0.018 0.000 1.364 708 S CA -0.996 57.201 58.200 -0.006 0.000 1.212 708 S CB 0.922 64.092 63.200 -0.050 0.000 1.171 708 S HN 0.031 nan 8.310 nan 0.000 0.456 709 P HA 0.037 nan 4.420 nan 0.000 0.222 709 P C 0.904 178.249 177.300 0.076 0.000 1.147 709 P CA 0.689 63.831 63.100 0.069 0.000 0.790 709 P CB 0.273 32.002 31.700 0.049 0.000 0.780 710 S N -1.530 114.189 115.700 0.032 0.000 2.535 710 S HA 0.094 4.564 4.470 -0.000 0.000 0.214 710 S C 1.545 176.145 174.600 0.000 0.000 0.980 710 S CA -0.198 58.015 58.200 0.022 0.000 0.907 710 S CB -0.658 62.539 63.200 -0.005 0.000 0.790 710 S HN 0.058 nan 8.310 nan 0.000 0.510 711 I N 0.524 121.061 120.570 -0.054 0.000 2.361 711 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 711 I C 1.301 177.286 176.117 -0.220 0.000 1.133 711 I CA 1.374 62.559 61.300 -0.192 0.000 1.413 711 I CB 0.021 37.834 38.000 -0.311 0.000 1.073 711 I HN 0.403 nan 8.210 nan 0.000 0.424 712 W N 1.115 122.389 121.300 -0.044 0.000 2.658 712 W HA 0.356 5.015 4.660 -0.000 0.000 0.263 712 W C 1.447 177.864 176.519 -0.170 0.000 1.274 712 W CA 0.793 58.071 57.345 -0.112 0.000 1.343 712 W CB -0.585 28.809 29.460 -0.109 0.000 1.106 712 W HN 0.261 nan 8.180 nan 0.000 0.615 713 G N 0.914 109.768 108.800 0.091 0.000 2.787 713 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.685 713 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.685 713 G C 0.021 174.898 174.900 -0.037 0.000 1.437 713 G CA -0.168 44.927 45.100 -0.008 0.000 0.872 713 G HN 0.168 nan 8.290 nan 0.000 0.566 714 N N 0.195 118.860 118.700 -0.058 0.000 2.170 714 N HA 0.132 4.872 4.740 -0.000 0.000 0.222 714 N C 0.461 175.913 175.510 -0.098 0.000 1.218 714 N CA 0.292 53.303 53.050 -0.065 0.000 0.889 714 N CB 0.600 39.068 38.487 -0.033 0.000 1.083 714 N HN 0.679 nan 8.380 nan 0.000 0.520 715 E N 0.815 120.937 120.200 -0.131 0.000 2.425 715 E HA 0.092 4.442 4.350 -0.000 0.000 0.258 715 E C 0.384 176.843 176.600 -0.234 0.000 1.151 715 E CA 0.372 56.672 56.400 -0.167 0.000 0.958 715 E CB 0.900 30.486 29.700 -0.189 0.000 0.968 715 E HN -0.062 nan 8.360 nan 0.000 0.451 716 R N 1.016 121.396 120.500 -0.199 0.000 2.664 716 R HA 0.349 4.689 4.340 -0.000 0.000 0.286 716 R C -0.622 175.549 176.300 -0.215 0.000 0.967 716 R CA -0.825 55.166 56.100 -0.180 0.000 0.933 716 R CB 0.691 30.957 30.300 -0.057 0.000 1.146 716 R HN 0.370 nan 8.270 nan 0.000 0.468 717 F N 1.028 120.966 119.950 -0.021 0.000 2.456 717 F HA 0.319 4.846 4.527 0.000 0.000 0.358 717 F C 0.761 176.547 175.800 -0.023 0.000 1.095 717 F CA 0.015 58.005 58.000 -0.017 0.000 1.216 717 F CB 0.946 39.940 39.000 -0.011 0.000 1.125 717 F HN 0.485 nan 8.300 nan 0.000 0.549 718 A N 3.921 126.853 122.820 0.187 0.000 2.414 718 A HA 0.702 5.022 4.320 -0.000 0.000 0.306 718 A C -1.229 176.372 177.584 0.028 0.000 1.054 718 A CA -0.882 51.199 52.037 0.073 0.000 0.724 718 A CB 0.880 19.902 19.000 0.036 0.000 1.267 718 A HN 0.509 nan 8.150 nan 0.000 0.418 719 L N 1.830 123.021 121.223 -0.054 0.000 2.601 719 L HA 0.039 4.378 4.340 -0.000 0.000 0.277 719 L C 0.581 177.424 176.870 -0.045 0.000 1.219 719 L CA 0.632 55.408 54.840 -0.107 0.000 0.915 719 L CB -0.543 41.370 42.059 -0.243 0.000 1.160 719 L HN 0.762 nan 8.230 nan 0.000 0.494 720 D N 6.077 126.467 120.400 -0.016 0.000 2.488 720 D HA 0.001 4.641 4.640 -0.000 0.000 0.238 720 D C -1.162 175.141 176.300 0.006 0.000 1.138 720 D CA -0.686 53.320 54.000 0.009 0.000 0.873 720 D CB 0.930 41.746 40.800 0.027 0.000 1.183 720 D HN 0.372 nan 8.370 nan 0.000 0.458 721 P HA -0.256 nan 4.420 nan 0.000 0.218 721 P C 0.896 178.213 177.300 0.030 0.000 1.150 721 P CA 1.280 64.391 63.100 0.019 0.000 0.841 721 P CB -0.142 31.571 31.700 0.023 0.000 0.784 722 S N -1.648 114.075 115.700 0.037 0.000 2.607 722 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 722 S C 0.864 175.502 174.600 0.064 0.000 0.969 722 S CA -0.269 57.961 58.200 0.050 0.000 0.927 722 S CB -1.216 62.016 63.200 0.053 0.000 0.772 722 S HN -0.096 nan 8.310 nan 0.000 0.533 723 V N 2.117 122.064 119.914 0.055 0.000 2.740 723 V HA 0.174 4.294 4.120 -0.000 0.000 0.303 723 V C 0.438 176.602 176.094 0.118 0.000 1.054 723 V CA -0.454 61.896 62.300 0.084 0.000 1.106 723 V CB 1.058 32.897 31.823 0.027 0.000 0.957 723 V HN 0.315 nan 8.190 nan 0.000 0.486 724 V N 4.861 124.879 119.914 0.175 0.000 2.383 724 V HA 0.308 4.427 4.120 -0.000 0.000 0.275 724 V C 0.167 176.409 176.094 0.245 0.000 1.036 724 V CA -0.735 61.669 62.300 0.173 0.000 0.889 724 V CB 1.410 33.325 31.823 0.153 0.000 0.985 724 V HN 0.821 nan 8.190 nan 0.000 0.459 725 K N 2.955 123.480 120.400 0.209 0.000 2.248 725 K HA 0.557 4.877 4.320 -0.000 0.000 0.281 725 K C -0.099 176.587 176.600 0.144 0.000 1.054 725 K CA 0.214 56.655 56.287 0.257 0.000 0.903 725 K CB 1.318 33.963 32.500 0.241 0.000 1.077 725 K HN 0.701 nan 8.250 nan 0.000 0.474 726 S N 1.577 117.355 115.700 0.130 0.000 2.689 726 S HA 0.442 4.912 4.470 -0.000 0.000 0.306 726 S C -1.055 173.552 174.600 0.012 0.000 1.104 726 S CA -0.785 57.426 58.200 0.018 0.000 0.973 726 S CB 1.100 64.225 63.200 -0.125 0.000 1.121 726 S HN 0.397 nan 8.310 nan 0.000 0.523 727 E N 1.994 122.179 120.200 -0.025 0.000 2.141 727 E HA 0.515 4.865 4.350 -0.000 0.000 0.259 727 E C -0.754 175.832 176.600 -0.023 0.000 0.883 727 E CA -0.413 55.977 56.400 -0.017 0.000 0.744 727 E CB 1.163 30.853 29.700 -0.016 0.000 1.150 727 E HN 0.487 nan 8.360 nan 0.000 0.420 728 V N 0.368 120.272 119.914 -0.018 0.000 3.103 728 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 728 V C -0.822 175.252 176.094 -0.033 0.000 1.322 728 V CA -1.123 61.165 62.300 -0.019 0.000 1.063 728 V CB 1.838 33.667 31.823 0.011 0.000 1.090 728 V HN 0.418 nan 8.190 nan 0.000 0.462 729 L N 1.705 122.899 121.223 -0.049 0.000 2.257 729 L HA 0.517 4.857 4.340 -0.000 0.000 0.290 729 L C 1.446 178.257 176.870 -0.099 0.000 1.044 729 L CA -0.561 54.236 54.840 -0.073 0.000 0.810 729 L CB 1.330 43.334 42.059 -0.092 0.000 1.193 729 L HN 0.828 nan 8.230 nan 0.000 0.425 730 K N 1.219 121.568 120.400 -0.085 0.000 2.227 730 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 730 K C 1.875 178.392 176.600 -0.137 0.000 1.045 730 K CA 2.174 58.405 56.287 -0.093 0.000 0.931 730 K CB -0.191 32.265 32.500 -0.075 0.000 0.721 730 K HN 0.784 nan 8.250 nan 0.000 0.469 731 S N -2.468 113.122 115.700 -0.183 0.000 2.470 731 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 731 S C 1.775 176.062 174.600 -0.522 0.000 1.024 731 S CA 1.118 59.148 58.200 -0.283 0.000 0.931 731 S CB 0.114 63.160 63.200 -0.256 0.000 0.791 731 S HN 0.423 nan 8.310 nan 0.000 0.513 732 T N -3.688 110.547 114.554 -0.531 0.000 2.966 732 T HA 0.501 4.851 4.350 -0.000 0.000 0.254 732 T C 1.582 176.115 174.700 -0.279 0.000 0.961 732 T CA 0.992 62.575 62.100 -0.861 0.000 0.915 732 T CB 0.058 68.388 68.868 -0.896 0.000 1.186 732 T HN 1.230 nan 8.240 nan 0.000 0.505 733 G N 1.032 109.748 108.800 -0.140 0.000 2.176 733 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 733 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 733 G C -0.148 174.807 174.900 0.092 0.000 0.979 733 G CA 0.431 45.538 45.100 0.012 0.000 0.641 733 G HN 0.781 nan 8.290 nan 0.000 0.530 734 Q N -0.374 119.438 119.800 0.020 0.000 2.333 734 Q HA 0.674 5.014 4.340 -0.000 0.000 0.266 734 Q C 0.305 176.299 176.000 -0.009 0.000 1.053 734 Q CA -0.851 54.974 55.803 0.037 0.000 0.890 734 Q CB 1.147 29.929 28.738 0.075 0.000 1.337 734 Q HN 0.283 nan 8.270 nan 0.000 0.474 735 K N 1.942 122.325 120.400 -0.029 0.000 2.319 735 K HA 0.147 4.467 4.320 -0.000 0.000 0.265 735 K C -2.260 174.332 176.600 -0.012 0.000 1.000 735 K CA -1.235 55.031 56.287 -0.035 0.000 0.943 735 K CB 0.089 32.554 32.500 -0.058 0.000 0.950 735 K HN 0.358 nan 8.250 nan 0.000 0.485 736 P HA 0.117 nan 4.420 nan 0.000 0.271 736 P C -0.393 176.911 177.300 0.007 0.000 1.216 736 P CA -0.093 63.008 63.100 0.002 0.000 0.771 736 P CB 1.312 33.010 31.700 -0.004 0.000 0.864 737 G N 0.053 108.866 108.800 0.022 0.000 2.430 737 G HA2 0.601 4.560 3.960 -0.000 0.000 0.300 737 G HA3 0.601 4.560 3.960 -0.000 0.000 0.300 737 G C -1.628 173.286 174.900 0.024 0.000 1.330 737 G CA -0.491 44.620 45.100 0.019 0.000 0.813 737 G HN 0.550 nan 8.290 nan 0.000 0.487 738 K N -0.889 119.517 120.400 0.010 0.000 2.156 738 K HA 0.892 5.212 4.320 -0.000 0.000 0.254 738 K C -0.503 176.086 176.600 -0.018 0.000 0.950 738 K CA -0.485 55.796 56.287 -0.009 0.000 0.849 738 K CB 1.839 34.327 32.500 -0.020 0.000 1.100 738 K HN 1.579 nan 8.250 nan 0.000 0.434 739 V N 0.276 120.149 119.914 -0.069 0.000 2.638 739 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 739 V C 0.985 176.990 176.094 -0.148 0.000 1.052 739 V CA -0.715 61.522 62.300 -0.104 0.000 0.885 739 V CB 1.162 32.870 31.823 -0.191 0.000 0.999 739 V HN 1.175 nan 8.190 nan 0.000 0.424 740 S N 2.879 118.510 115.700 -0.116 0.000 3.230 740 S HA 0.208 4.678 4.470 -0.000 0.000 0.255 740 S C 0.437 174.890 174.600 -0.245 0.000 0.918 740 S CA 0.103 58.209 58.200 -0.156 0.000 1.651 740 S CB -0.732 62.386 63.200 -0.137 0.000 1.500 740 S HN 0.788 nan 8.310 nan 0.000 0.608 741 V N 4.900 124.650 119.914 -0.273 0.000 2.324 741 V HA 0.045 4.165 4.120 -0.000 0.000 0.244 741 V C 1.000 176.935 176.094 -0.264 0.000 1.144 741 V CA -0.139 61.970 62.300 -0.318 0.000 1.158 741 V CB -0.908 30.721 31.823 -0.324 0.000 1.254 741 V HN 0.971 nan 8.190 nan 0.000 0.492 742 E N 4.022 123.983 120.200 -0.399 0.000 1.757 742 E HA -0.239 4.111 4.350 -0.000 0.000 0.182 742 E C 0.372 176.852 176.600 -0.199 0.000 1.337 742 E CA 1.114 57.307 56.400 -0.344 0.000 0.563 742 E CB -1.543 27.954 29.700 -0.338 0.000 1.024 742 E HN 1.677 nan 8.360 nan 0.000 0.278 743 G N 0.705 109.396 108.800 -0.180 0.000 2.905 743 G HA2 0.267 4.227 3.960 -0.000 0.000 0.209 743 G HA3 0.267 4.227 3.960 -0.000 0.000 0.209 743 G C 0.246 175.078 174.900 -0.112 0.000 0.658 743 G CA 1.279 46.304 45.100 -0.125 0.000 0.826 743 G HN 1.957 nan 8.290 nan 0.000 0.359 744 K N 0.630 120.968 120.400 -0.105 0.000 6.348 744 K HA 0.727 5.047 4.320 -0.000 0.000 0.817 744 K C -0.249 176.293 176.600 -0.097 0.000 0.919 744 K CA 0.660 56.892 56.287 -0.091 0.000 1.092 744 K CB -0.574 31.874 32.500 -0.086 0.000 2.083 744 K HN 1.794 nan 8.250 nan 0.000 1.060 745 E N -0.197 119.946 120.200 -0.095 0.000 2.597 745 E HA 0.480 4.830 4.350 -0.000 0.000 0.310 745 E C -1.848 174.700 176.600 -0.087 0.000 0.970 745 E CA -0.269 56.076 56.400 -0.092 0.000 0.819 745 E CB 1.970 31.630 29.700 -0.065 0.000 1.267 745 E HN 1.025 nan 8.360 nan 0.000 0.411 746 V N 1.231 121.081 119.914 -0.106 0.000 2.588 746 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 746 V C 0.051 176.116 176.094 -0.047 0.000 1.042 746 V CA -1.180 61.077 62.300 -0.072 0.000 0.877 746 V CB 1.785 33.569 31.823 -0.064 0.000 0.996 746 V HN 0.508 nan 8.190 nan 0.000 0.425 747 E N 2.612 122.799 120.200 -0.023 0.000 2.415 747 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 747 E C -0.461 176.147 176.600 0.014 0.000 0.995 747 E CA 0.114 56.512 56.400 -0.004 0.000 0.915 747 E CB 1.580 31.278 29.700 -0.003 0.000 0.951 747 E HN 0.583 nan 8.360 nan 0.000 0.449 748 V N 3.855 123.789 119.914 0.033 0.000 2.417 748 V HA 0.504 4.623 4.120 -0.000 0.000 0.291 748 V C 0.372 176.492 176.094 0.043 0.000 1.024 748 V CA -0.480 61.860 62.300 0.067 0.000 0.861 748 V CB 1.500 33.403 31.823 0.132 0.000 0.985 748 V HN 0.763 nan 8.190 nan 0.000 0.436 749 T N 1.062 115.639 114.554 0.037 0.000 2.626 749 T HA 0.960 5.310 4.350 -0.000 0.000 0.299 749 T C 0.001 174.703 174.700 0.003 0.000 1.181 749 T CA -0.336 61.772 62.100 0.013 0.000 1.053 749 T CB 1.748 70.621 68.868 0.008 0.000 1.566 749 T HN 1.505 nan 8.240 nan 0.000 0.486 750 G N 0.651 109.448 108.800 -0.006 0.000 2.351 750 G HA2 0.415 4.375 3.960 -0.000 0.000 0.353 750 G HA3 0.415 4.375 3.960 -0.000 0.000 0.353 750 G C -0.436 174.453 174.900 -0.019 0.000 1.358 750 G CA -0.254 44.837 45.100 -0.015 0.000 0.995 750 G HN 1.463 nan 8.290 nan 0.000 0.611 751 S N -1.177 114.510 115.700 -0.022 0.000 2.608 751 S HA 0.789 5.259 4.470 -0.000 0.000 0.261 751 S C 0.680 175.262 174.600 -0.030 0.000 1.314 751 S CA 0.985 59.172 58.200 -0.021 0.000 0.992 751 S CB 1.451 64.642 63.200 -0.015 0.000 0.935 751 S HN 2.281 nan 8.310 nan 0.000 0.564 752 T N -2.352 112.186 114.554 -0.027 0.000 2.907 752 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 752 T C -0.767 173.913 174.700 -0.032 0.000 1.066 752 T CA -0.788 61.293 62.100 -0.032 0.000 1.012 752 T CB 1.315 70.168 68.868 -0.026 0.000 1.184 752 T HN 1.058 nan 8.240 nan 0.000 0.522 753 V N 0.570 120.460 119.914 -0.040 0.000 2.971 753 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 753 V C -0.318 175.734 176.094 -0.070 0.000 1.130 753 V CA -0.615 61.652 62.300 -0.054 0.000 0.964 753 V CB 2.534 34.317 31.823 -0.067 0.000 1.029 753 V HN 1.265 nan 8.190 nan 0.000 0.427 754 T N 3.831 118.326 114.554 -0.099 0.000 2.916 754 T HA 0.289 4.638 4.350 -0.000 0.000 0.303 754 T C -0.034 174.471 174.700 -0.324 0.000 1.025 754 T CA 0.241 62.243 62.100 -0.162 0.000 1.142 754 T CB 0.758 69.574 68.868 -0.087 0.000 0.947 754 T HN 0.641 nan 8.240 nan 0.000 0.544 755 S N 1.827 117.415 115.700 -0.187 0.000 2.519 755 S HA 0.465 4.935 4.470 -0.000 0.000 0.309 755 S C -1.107 173.555 174.600 0.102 0.000 1.100 755 S CA -0.738 57.392 58.200 -0.117 0.000 1.059 755 S CB 0.307 63.685 63.200 0.297 0.000 1.008 755 S HN 0.490 nan 8.310 nan 0.000 0.478 756 Y N 2.043 122.425 120.300 0.136 0.000 2.336 756 Y HA 0.443 4.993 4.550 -0.000 0.000 0.335 756 Y C -0.219 175.716 175.900 0.059 0.000 1.046 756 Y CA -1.176 56.998 58.100 0.125 0.000 1.198 756 Y CB 0.321 38.797 38.460 0.027 0.000 1.182 756 Y HN 0.586 nan 8.280 nan 0.000 0.502 757 W N 0.191 121.595 121.300 0.172 0.000 2.799 757 W HA 0.682 5.341 4.660 -0.000 0.000 0.349 757 W C 0.125 176.701 176.519 0.095 0.000 1.100 757 W CA -1.054 56.353 57.345 0.103 0.000 1.174 757 W CB 1.878 31.381 29.460 0.072 0.000 1.427 757 W HN 0.492 nan 8.180 nan 0.000 0.547 758 A N 1.499 124.484 122.820 0.275 0.000 2.503 758 A HA 0.195 4.515 4.320 -0.000 0.000 0.263 758 A C 0.236 177.940 177.584 0.199 0.000 1.258 758 A CA -0.212 51.938 52.037 0.188 0.000 0.936 758 A CB -1.093 17.981 19.000 0.124 0.000 1.070 758 A HN 0.591 nan 8.150 nan 0.000 0.522 759 N N 0.129 118.988 118.700 0.264 0.000 2.405 759 N HA 0.131 4.871 4.740 -0.000 0.000 0.269 759 N C 1.092 176.685 175.510 0.139 0.000 1.249 759 N CA -0.126 53.042 53.050 0.198 0.000 0.974 759 N CB 0.334 38.956 38.487 0.225 0.000 1.204 759 N HN 0.083 nan 8.380 nan 0.000 0.565 760 K N -1.058 119.399 120.400 0.095 0.000 2.148 760 K HA -0.292 4.027 4.320 -0.000 0.000 0.213 760 K C 0.773 177.396 176.600 0.039 0.000 1.050 760 K CA 2.751 59.073 56.287 0.059 0.000 0.932 760 K CB -0.738 31.787 32.500 0.041 0.000 0.717 760 K HN 0.747 nan 8.250 nan 0.000 0.462 761 S N -1.369 114.341 115.700 0.016 0.000 2.546 761 S HA 0.363 4.833 4.470 -0.000 0.000 0.282 761 S C 0.659 175.172 174.600 -0.145 0.000 1.074 761 S CA 0.408 58.580 58.200 -0.047 0.000 1.254 761 S CB 0.952 64.118 63.200 -0.057 0.000 1.103 761 S HN 0.898 nan 8.310 nan 0.000 0.589 762 G N 1.560 110.215 108.800 -0.242 0.000 2.352 762 G HA2 0.418 4.377 3.960 -0.000 0.000 0.324 762 G HA3 0.418 4.377 3.960 -0.000 0.000 0.324 762 G C -0.105 173.991 174.900 -1.339 0.000 1.249 762 G CA -0.255 44.512 45.100 -0.555 0.000 1.053 762 G HN 1.395 nan 8.290 nan 0.000 0.492 763 A N 1.354 123.273 122.820 -1.501 0.000 2.520 763 A HA 0.619 4.939 4.320 -0.000 0.000 0.235 763 A C -1.208 175.986 177.584 -0.650 0.000 1.065 763 A CA 0.763 52.050 52.037 -1.250 0.000 0.764 763 A CB -0.318 18.382 19.000 -0.501 0.000 1.002 763 A HN 0.802 nan 8.150 nan 0.000 0.502 764 P HA 0.531 nan 4.420 nan 0.000 0.289 764 P C -0.411 176.823 177.300 -0.111 0.000 1.300 764 P CA -0.392 62.580 63.100 -0.213 0.000 0.828 764 P CB 1.016 32.637 31.700 -0.132 0.000 1.235 765 A N 0.291 123.078 122.820 -0.056 0.000 2.425 765 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 765 A C 0.600 178.201 177.584 0.029 0.000 1.077 765 A CA 0.191 52.217 52.037 -0.017 0.000 0.781 765 A CB -1.116 17.880 19.000 -0.008 0.000 1.020 765 A HN 0.545 nan 8.150 nan 0.000 0.494 766 T N 0.973 115.562 114.554 0.058 0.000 2.636 766 T HA 0.372 4.722 4.350 -0.000 0.000 0.348 766 T C 0.761 175.572 174.700 0.184 0.000 1.076 766 T CA 1.016 63.194 62.100 0.130 0.000 1.064 766 T CB 0.012 68.973 68.868 0.156 0.000 0.995 766 T HN 1.696 nan 8.240 nan 0.000 0.547 767 S N -0.975 114.907 115.700 0.305 0.000 2.683 767 S HA 0.283 4.752 4.470 -0.000 0.000 0.269 767 S C 0.214 175.085 174.600 0.451 0.000 1.165 767 S CA -0.737 57.635 58.200 0.286 0.000 0.840 767 S CB 0.221 63.520 63.200 0.165 0.000 1.169 767 S HN 0.651 nan 8.310 nan 0.000 0.490 768 Y N 1.549 121.963 120.300 0.191 0.000 2.163 768 Y HA 0.296 4.846 4.550 -0.000 0.000 0.288 768 Y C 1.364 177.264 175.900 0.001 0.000 1.136 768 Y CA 1.260 59.498 58.100 0.228 0.000 1.147 768 Y CB 0.127 38.566 38.460 -0.034 0.000 0.987 768 Y HN 0.571 nan 8.280 nan 0.000 0.509 769 R N 1.425 121.732 120.500 -0.322 0.000 2.825 769 R HA 0.139 4.479 4.340 -0.000 0.000 0.261 769 R C 0.178 176.347 176.300 -0.217 0.000 1.341 769 R CA -0.134 55.433 56.100 -0.889 0.000 1.353 769 R CB -0.466 29.415 30.300 -0.699 0.000 1.191 769 R HN 0.456 nan 8.270 nan 0.000 0.590 770 F N -0.629 119.363 119.950 0.069 0.000 2.387 770 F HA 0.330 4.857 4.527 -0.000 0.000 0.294 770 F C 0.924 176.782 175.800 0.097 0.000 1.093 770 F CA -0.685 57.364 58.000 0.080 0.000 1.420 770 F CB 0.114 39.122 39.000 0.013 0.000 1.086 770 F HN 0.126 nan 8.300 nan 0.000 0.531 771 A N 1.447 124.096 122.820 -0.285 0.000 2.257 771 A HA 0.544 4.864 4.320 -0.000 0.000 0.289 771 A C -0.122 177.388 177.584 -0.123 0.000 1.095 771 A CA -0.639 51.274 52.037 -0.206 0.000 0.836 771 A CB 0.250 18.849 19.000 -0.669 0.000 1.111 771 A HN 0.181 nan 8.150 nan 0.000 0.497 772 I N 1.676 122.175 120.570 -0.119 0.000 2.337 772 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 772 I C 1.178 177.095 176.117 -0.333 0.000 1.046 772 I CA 1.513 62.751 61.300 -0.103 0.000 1.324 772 I CB -0.528 37.485 38.000 0.021 0.000 1.409 772 I HN 1.168 nan 8.210 nan 0.000 0.494 773 G N 4.937 113.437 108.800 -0.499 0.000 2.584 773 G HA2 0.264 4.224 3.960 -0.000 0.000 0.229 773 G HA3 0.264 4.224 3.960 -0.000 0.000 0.229 773 G C 0.053 174.139 174.900 -1.358 0.000 1.320 773 G CA 0.020 44.293 45.100 -1.379 0.000 0.891 773 G HN 1.702 nan 8.290 nan 0.000 0.573 774 G N -2.289 105.396 108.800 -1.858 0.000 3.055 774 G HA2 0.486 4.446 3.960 -0.000 0.000 0.686 774 G HA3 0.486 4.446 3.960 -0.000 0.000 0.686 774 G C 0.161 174.789 174.900 -0.453 0.000 1.087 774 G CA 0.889 45.435 45.100 -0.923 0.000 0.779 774 G HN 2.645 nan 8.290 nan 0.000 0.599 775 S N 0.912 116.478 115.700 -0.222 0.000 2.652 775 S HA 0.577 5.047 4.470 -0.000 0.000 0.270 775 S C 1.069 175.659 174.600 -0.017 0.000 1.243 775 S CA 0.462 58.634 58.200 -0.047 0.000 0.999 775 S CB 1.787 64.991 63.200 0.007 0.000 0.973 775 S HN 0.558 nan 8.310 nan 0.000 0.544 776 D N 1.505 121.937 120.400 0.053 0.000 2.103 776 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 776 D C 2.330 178.669 176.300 0.064 0.000 0.997 776 D CA 2.025 56.083 54.000 0.097 0.000 0.833 776 D CB -1.006 39.840 40.800 0.077 0.000 0.961 776 D HN 0.741 nan 8.370 nan 0.000 0.447 777 A N 1.424 124.245 122.820 0.000 0.000 1.894 777 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 777 A C 1.814 179.319 177.584 -0.133 0.000 1.237 777 A CA 3.092 55.102 52.037 -0.046 0.000 0.660 777 A CB -1.019 17.944 19.000 -0.063 0.000 0.835 777 A HN 0.429 nan 8.150 nan 0.000 0.461 778 D N -2.693 117.518 120.400 -0.316 0.000 2.234 778 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 778 D C 1.487 177.513 176.300 -0.456 0.000 0.962 778 D CA 0.816 54.403 54.000 -0.689 0.000 0.855 778 D CB -0.423 39.283 40.800 -1.824 0.000 0.951 778 D HN 0.528 nan 8.370 nan 0.000 0.500 779 Y N 0.756 120.876 120.300 -0.299 0.000 2.421 779 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 779 Y C 2.438 178.348 175.900 0.017 0.000 1.136 779 Y CA 0.919 58.861 58.100 -0.264 0.000 1.255 779 Y CB 0.003 38.267 38.460 -0.327 0.000 0.991 779 Y HN 0.075 nan 8.280 nan 0.000 0.552 780 Q N 0.019 119.955 119.800 0.226 0.000 2.297 780 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 780 Q C 1.733 177.827 176.000 0.157 0.000 0.931 780 Q CA 0.681 56.647 55.803 0.271 0.000 0.885 780 Q CB -0.391 28.501 28.738 0.257 0.000 0.991 780 Q HN 0.427 nan 8.270 nan 0.000 0.498 781 N N 0.810 119.530 118.700 0.033 0.000 2.104 781 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 781 N C 1.622 177.184 175.510 0.086 0.000 1.024 781 N CA 1.818 54.885 53.050 0.028 0.000 0.853 781 N CB 0.015 38.463 38.487 -0.066 0.000 1.008 781 N HN 0.353 nan 8.380 nan 0.000 0.424 782 A N -0.619 122.234 122.820 0.055 0.000 1.930 782 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 782 A C 2.091 179.755 177.584 0.132 0.000 1.176 782 A CA 0.522 52.607 52.037 0.080 0.000 0.632 782 A CB -1.087 17.926 19.000 0.021 0.000 0.819 782 A HN 0.514 nan 8.150 nan 0.000 0.445 783 W N 1.347 122.722 121.300 0.126 0.000 2.467 783 W HA -0.054 4.606 4.660 -0.000 0.000 0.275 783 W C 1.262 177.842 176.519 0.102 0.000 1.239 783 W CA 0.981 58.408 57.345 0.138 0.000 1.266 783 W CB 0.208 29.765 29.460 0.161 0.000 1.112 783 W HN 0.396 nan 8.180 nan 0.000 0.576 784 S N -1.052 114.859 115.700 0.351 0.000 3.513 784 S HA 0.446 4.916 4.470 -0.000 0.000 0.209 784 S C 0.141 174.833 174.600 0.153 0.000 1.446 784 S CA -0.007 58.321 58.200 0.212 0.000 1.150 784 S CB 0.810 64.102 63.200 0.153 0.000 1.266 784 S HN 0.071 nan 8.310 nan 0.000 0.502 785 S N 0.313 116.109 115.700 0.160 0.000 5.984 785 S HA 0.203 4.673 4.470 -0.000 0.000 0.117 785 S C 0.201 174.854 174.600 0.088 0.000 1.161 785 S CA -0.340 57.923 58.200 0.104 0.000 1.393 785 S CB -0.576 62.680 63.200 0.094 0.000 1.908 785 S HN 0.485 nan 8.310 nan 0.000 0.533 786 I N 2.779 123.408 120.570 0.098 0.000 3.309 786 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 786 I C 0.272 176.489 176.117 0.166 0.000 1.221 786 I CA 0.222 61.552 61.300 0.050 0.000 1.575 786 I CB -0.108 37.818 38.000 -0.123 0.000 1.254 786 I HN 0.165 nan 8.210 nan 0.000 0.600 787 V N -0.565 119.442 119.914 0.155 0.000 5.291 787 V HA 0.407 4.527 4.120 -0.000 0.000 0.121 787 V C 1.260 177.404 176.094 0.083 0.000 1.045 787 V CA 0.076 62.465 62.300 0.149 0.000 1.244 787 V CB -0.941 30.979 31.823 0.163 0.000 1.865 787 V HN 0.318 nan 8.190 nan 0.000 0.566 788 G N 0.000 108.844 108.800 0.073 0.000 5.446 788 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 788 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 788 G CA 0.000 45.129 45.100 0.048 0.000 0.502 788 G HN 0.000 nan 8.290 nan 0.000 0.925