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 3l7m_1_D DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WHGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDDEF VSKGKYLFEL DATA SEQUENCE KIDLDNLYKE LGDDYVILLR MAYLISNALD LSGYENFAID VSNYNDVSEL DATA SEQUENCE FLISDCLITD YSSVMFDYGI LKRPQFFFAY DIDKYDKGLR GFYMNYMEDL DATA SEQUENCE PGPIYTEPYG LAKELKNLDK VQQQYQEKID AFYDRFCSVD NGKASQYIGD DATA SEQUENCE LIHKDIKEQL EH 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 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.627 177.584 0.071 0.000 1.274 313 A CA 0.000 52.067 52.037 0.051 0.000 0.836 313 A CB 0.000 19.019 19.000 0.032 0.000 0.831 314 F N 2.482 122.413 119.950 -0.032 0.000 2.578 314 F HA 0.295 4.822 4.527 0.000 0.000 0.381 314 F C 0.820 176.605 175.800 -0.025 0.000 1.069 314 F CA 0.988 58.964 58.000 -0.039 0.000 1.231 314 F CB 0.596 39.552 39.000 -0.072 0.000 1.086 314 F HN 0.482 nan 8.300 nan 0.000 0.564 315 K N 6.774 126.933 120.400 -0.401 0.000 2.231 315 K HA 0.140 4.460 4.320 0.000 0.000 0.275 315 K C 0.765 177.267 176.600 -0.163 0.000 1.105 315 K CA -0.268 55.898 56.287 -0.203 0.000 0.931 315 K CB 1.218 33.606 32.500 -0.186 0.000 1.296 315 K HN 0.713 nan 8.250 nan 0.000 0.446 316 V N 3.705 123.697 119.914 0.131 0.000 2.626 316 V HA -0.220 3.900 4.120 0.000 0.000 0.252 316 V C 1.269 177.484 176.094 0.202 0.000 1.067 316 V CA 1.745 64.219 62.300 0.291 0.000 1.081 316 V CB -0.185 31.803 31.823 0.275 0.000 0.686 316 V HN 0.681 nan 8.190 nan 0.000 0.468 317 N N 0.129 118.886 118.700 0.094 0.000 2.109 317 N HA -0.177 4.563 4.740 0.000 0.000 0.188 317 N C 1.864 177.399 175.510 0.043 0.000 1.034 317 N CA 1.878 54.966 53.050 0.064 0.000 0.846 317 N CB -0.518 37.983 38.487 0.023 0.000 1.010 317 N HN 0.639 nan 8.380 nan 0.000 0.425 318 Q N -0.202 119.596 119.800 -0.003 0.000 2.173 318 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 318 Q C 1.883 177.890 176.000 0.011 0.000 0.989 318 Q CA 1.254 57.038 55.803 -0.032 0.000 0.872 318 Q CB -0.172 28.517 28.738 -0.082 0.000 0.909 318 Q HN 0.311 nan 8.270 nan 0.000 0.420 319 F N 0.919 120.814 119.950 -0.092 0.000 2.075 319 F HA -0.164 4.363 4.527 0.000 0.000 0.297 319 F C 2.204 178.022 175.800 0.030 0.000 1.113 319 F CA 1.560 59.552 58.000 -0.013 0.000 1.218 319 F CB -0.147 38.928 39.000 0.125 0.000 0.984 319 F HN -0.059 nan 8.300 nan 0.000 0.472 320 R N 0.385 120.926 120.500 0.069 0.000 2.159 320 R HA -0.153 4.187 4.340 0.000 0.000 0.237 320 R C 2.053 178.296 176.300 -0.095 0.000 1.131 320 R CA 1.676 57.752 56.100 -0.039 0.000 0.982 320 R CB -0.293 30.044 30.300 0.063 0.000 0.868 320 R HN 0.397 nan 8.270 nan 0.000 0.453 321 K N -0.747 119.610 120.400 -0.072 0.000 2.137 321 K HA 0.044 4.364 4.320 0.000 0.000 0.202 321 K C 1.992 178.549 176.600 -0.071 0.000 1.052 321 K CA 1.159 57.407 56.287 -0.065 0.000 0.961 321 K CB 0.018 32.479 32.500 -0.065 0.000 0.741 321 K HN 0.023 nan 8.250 nan 0.000 0.452 322 T N 2.234 116.722 114.554 -0.110 0.000 2.746 322 T HA -0.106 4.244 4.350 0.000 0.000 0.267 322 T C 1.800 176.434 174.700 -0.110 0.000 1.039 322 T CA 0.983 63.030 62.100 -0.088 0.000 1.142 322 T CB -0.150 68.657 68.868 -0.101 0.000 0.866 322 T HN -0.033 nan 8.240 nan 0.000 0.444 323 L N 0.952 122.021 121.223 -0.257 0.000 1.994 323 L HA 0.017 4.357 4.340 0.000 0.000 0.208 323 L C 2.592 179.387 176.870 -0.124 0.000 1.071 323 L CA 1.666 56.359 54.840 -0.244 0.000 0.745 323 L CB -0.749 41.073 42.059 -0.394 0.000 0.892 323 L HN 0.132 nan 8.230 nan 0.000 0.431 324 R N -1.723 118.720 120.500 -0.094 0.000 2.105 324 R HA -0.246 4.094 4.340 0.000 0.000 0.239 324 R C 2.420 178.710 176.300 -0.018 0.000 1.135 324 R CA 1.754 57.826 56.100 -0.047 0.000 0.967 324 R CB -0.264 30.019 30.300 -0.028 0.000 0.861 324 R HN 0.515 nan 8.270 nan 0.000 0.442 325 H N -0.711 118.304 119.070 -0.090 0.000 2.403 325 H HA 0.038 4.594 4.556 0.000 0.000 0.298 325 H C 1.732 177.019 175.328 -0.068 0.000 1.059 325 H CA 1.492 57.494 56.048 -0.077 0.000 1.363 325 H CB 0.096 29.812 29.762 -0.077 0.000 1.410 325 H HN 0.022 nan 8.280 nan 0.000 0.528 326 V N 0.987 120.842 119.914 -0.098 0.000 2.392 326 V HA -0.250 3.871 4.120 0.000 0.000 0.249 326 V C 2.493 178.498 176.094 -0.148 0.000 1.059 326 V CA 2.207 64.427 62.300 -0.132 0.000 1.051 326 V CB -0.505 31.277 31.823 -0.069 0.000 0.658 326 V HN 0.439 nan 8.190 nan 0.000 0.455 327 K N 0.187 120.516 120.400 -0.119 0.000 2.025 327 K HA -0.193 4.127 4.320 0.000 0.000 0.207 327 K C 2.017 178.547 176.600 -0.116 0.000 1.049 327 K CA 1.708 57.937 56.287 -0.097 0.000 0.933 327 K CB -0.147 32.310 32.500 -0.072 0.000 0.714 327 K HN 0.420 nan 8.250 nan 0.000 0.438 328 N N 0.892 119.502 118.700 -0.150 0.000 2.244 328 N HA -0.131 4.609 4.740 0.000 0.000 0.183 328 N C 1.748 177.146 175.510 -0.187 0.000 1.016 328 N CA 0.916 53.875 53.050 -0.152 0.000 0.866 328 N CB -0.147 38.257 38.487 -0.138 0.000 0.980 328 N HN 0.155 nan 8.380 nan 0.000 0.430 329 I N 0.286 120.686 120.570 -0.284 0.000 2.202 329 I HA -0.163 4.008 4.170 0.000 0.000 0.242 329 I C 2.008 178.046 176.117 -0.131 0.000 1.091 329 I CA 0.661 61.822 61.300 -0.233 0.000 1.368 329 I CB -0.177 37.646 38.000 -0.295 0.000 1.058 329 I HN -0.129 nan 8.210 nan 0.000 0.410 330 V N 0.206 120.050 119.914 -0.116 0.000 2.515 330 V HA -0.200 3.920 4.120 0.000 0.000 0.250 330 V C 2.049 178.107 176.094 -0.059 0.000 1.058 330 V CA 1.361 63.616 62.300 -0.074 0.000 1.064 330 V CB -0.522 31.263 31.823 -0.063 0.000 0.675 330 V HN 0.345 nan 8.190 nan 0.000 0.461 331 L N -0.877 120.307 121.223 -0.065 0.000 2.591 331 L HA 0.202 4.542 4.340 0.000 0.000 0.228 331 L C 1.360 178.203 176.870 -0.045 0.000 1.133 331 L CA 0.215 55.025 54.840 -0.049 0.000 0.880 331 L CB -0.219 41.812 42.059 -0.047 0.000 1.033 331 L HN 0.300 nan 8.230 nan 0.000 0.450 332 R N -0.602 119.866 120.500 -0.054 0.000 3.953 332 R HA -0.180 4.160 4.340 0.000 0.000 0.340 332 R C 0.179 176.453 176.300 -0.043 0.000 1.195 332 R CA 0.300 56.373 56.100 -0.045 0.000 0.929 332 R CB -1.429 28.852 30.300 -0.031 0.000 1.402 332 R HN 0.218 nan 8.270 nan 0.000 0.540 333 R N 1.222 121.691 120.500 -0.052 0.000 2.698 333 R HA -0.005 4.335 4.340 0.000 0.000 0.266 333 R C 1.325 177.599 176.300 -0.044 0.000 1.026 333 R CA 0.531 56.603 56.100 -0.047 0.000 1.102 333 R CB 0.309 30.576 30.300 -0.054 0.000 0.978 333 R HN 0.114 nan 8.270 nan 0.000 0.436 334 K N 1.411 121.789 120.400 -0.036 0.000 2.288 334 K HA -0.034 4.286 4.320 0.000 0.000 0.201 334 K C 0.348 176.929 176.600 -0.032 0.000 1.048 334 K CA 0.759 57.029 56.287 -0.028 0.000 0.956 334 K CB 0.235 32.720 32.500 -0.025 0.000 0.746 334 K HN 0.402 nan 8.250 nan 0.000 0.461 335 N N 1.440 120.109 118.700 -0.051 0.000 2.515 335 N HA -0.085 4.655 4.740 0.000 0.000 0.191 335 N C 0.891 176.365 175.510 -0.060 0.000 1.182 335 N CA 0.498 53.506 53.050 -0.071 0.000 0.879 335 N CB 0.243 38.675 38.487 -0.093 0.000 0.984 335 N HN 0.373 nan 8.380 nan 0.000 0.453 336 K N 0.421 120.796 120.400 -0.042 0.000 2.147 336 K HA -0.068 4.252 4.320 0.000 0.000 0.205 336 K C 1.031 177.656 176.600 0.040 0.000 1.049 336 K CA 0.981 57.256 56.287 -0.021 0.000 0.936 336 K CB 0.062 32.524 32.500 -0.062 0.000 0.722 336 K HN -0.043 nan 8.250 nan 0.000 0.446 337 E N 1.236 121.432 120.200 -0.008 0.000 2.106 337 E HA -0.161 4.189 4.350 0.000 0.000 0.192 337 E C 2.114 178.521 176.600 -0.321 0.000 0.984 337 E CA 1.006 57.381 56.400 -0.041 0.000 0.806 337 E CB -0.104 29.640 29.700 0.074 0.000 0.750 337 E HN 0.423 nan 8.360 nan 0.000 0.458 338 R N 1.020 121.282 120.500 -0.396 0.000 2.075 338 R HA -0.090 4.251 4.340 0.000 0.000 0.232 338 R C 2.412 178.568 176.300 -0.240 0.000 1.126 338 R CA 1.781 57.508 56.100 -0.622 0.000 0.963 338 R CB -0.025 30.078 30.300 -0.330 0.000 0.858 338 R HN 0.141 nan 8.270 nan 0.000 0.435 339 S N 0.284 115.942 115.700 -0.071 0.000 2.414 339 S HA -0.097 4.373 4.470 0.000 0.000 0.227 339 S C 1.858 176.399 174.600 -0.099 0.000 1.022 339 S CA 0.632 58.848 58.200 0.027 0.000 0.958 339 S CB -0.370 62.934 63.200 0.174 0.000 0.797 339 S HN 0.277 nan 8.310 nan 0.000 0.493 340 L N 1.413 122.541 121.223 -0.158 0.000 1.970 340 L HA -0.064 4.276 4.340 0.000 0.000 0.212 340 L C 2.319 179.065 176.870 -0.206 0.000 1.071 340 L CA 2.020 56.619 54.840 -0.402 0.000 0.751 340 L CB -1.296 40.666 42.059 -0.161 0.000 0.889 340 L HN 0.391 nan 8.230 nan 0.000 0.432 341 Y N 0.304 120.450 120.300 -0.255 0.000 2.102 341 Y HA -0.362 4.188 4.550 0.000 0.000 0.280 341 Y C 2.346 178.172 175.900 -0.124 0.000 1.178 341 Y CA 2.345 60.336 58.100 -0.182 0.000 1.146 341 Y CB -0.750 37.539 38.460 -0.285 0.000 0.968 341 Y HN 0.447 nan 8.280 nan 0.000 0.504 342 D N 0.078 120.324 120.400 -0.257 0.000 2.144 342 D HA -0.194 4.447 4.640 0.000 0.000 0.199 342 D C 2.303 178.446 176.300 -0.262 0.000 0.984 342 D CA 1.259 55.079 54.000 -0.299 0.000 0.834 342 D CB -0.385 40.367 40.800 -0.079 0.000 0.955 342 D HN 0.503 nan 8.370 nan 0.000 0.465 343 L N -0.092 120.992 121.223 -0.233 0.000 2.056 343 L HA -0.118 4.222 4.340 0.000 0.000 0.207 343 L C 2.092 178.847 176.870 -0.193 0.000 1.078 343 L CA 1.853 56.569 54.840 -0.206 0.000 0.749 343 L CB -0.441 41.459 42.059 -0.265 0.000 0.901 343 L HN 0.265 nan 8.230 nan 0.000 0.433 344 T N -5.072 109.355 114.554 -0.211 0.000 3.069 344 T HA -0.023 4.327 4.350 0.000 0.000 0.252 344 T C 0.464 175.069 174.700 -0.158 0.000 1.053 344 T CA -0.356 61.649 62.100 -0.158 0.000 0.964 344 T CB -0.196 68.597 68.868 -0.124 0.000 1.005 344 T HN 0.101 nan 8.240 nan 0.000 0.532 345 D N 2.942 123.192 120.400 -0.251 0.000 2.344 345 D HA 0.175 4.815 4.640 0.000 0.000 0.253 345 D C 0.095 176.304 176.300 -0.151 0.000 1.255 345 D CA -0.247 53.600 54.000 -0.255 0.000 0.894 345 D CB 0.459 40.933 40.800 -0.542 0.000 1.067 345 D HN 0.549 nan 8.370 nan 0.000 0.492 346 K N 2.353 122.702 120.400 -0.087 0.000 2.156 346 K HA 0.317 4.637 4.320 0.000 0.000 0.250 346 K C 0.738 177.316 176.600 -0.036 0.000 0.955 346 K CA -0.885 55.366 56.287 -0.060 0.000 0.855 346 K CB 1.811 34.282 32.500 -0.049 0.000 1.101 346 K HN 0.174 nan 8.250 nan 0.000 0.434 347 E N 0.961 121.139 120.200 -0.036 0.000 2.130 347 E HA -0.231 4.119 4.350 0.000 0.000 0.196 347 E C 0.477 177.063 176.600 -0.023 0.000 0.998 347 E CA 1.577 57.959 56.400 -0.030 0.000 0.806 347 E CB 0.068 29.746 29.700 -0.037 0.000 0.738 347 E HN 0.564 nan 8.360 nan 0.000 0.459 348 D N -0.374 120.012 120.400 -0.023 0.000 2.403 348 D HA -0.077 4.563 4.640 0.000 0.000 0.227 348 D C 0.733 177.027 176.300 -0.010 0.000 0.995 348 D CA 0.474 54.463 54.000 -0.019 0.000 0.928 348 D CB -0.286 40.502 40.800 -0.019 0.000 0.887 348 D HN 0.316 nan 8.370 nan 0.000 0.529 349 N N -0.814 117.884 118.700 -0.002 0.000 2.405 349 N HA -0.005 4.735 4.740 0.000 0.000 0.175 349 N C 0.048 175.569 175.510 0.018 0.000 1.051 349 N CA -0.098 52.960 53.050 0.014 0.000 0.899 349 N CB 0.932 39.438 38.487 0.032 0.000 1.000 349 N HN -0.093 nan 8.380 nan 0.000 0.451 350 V N 2.446 122.365 119.914 0.009 0.000 2.572 350 V HA 0.041 4.161 4.120 0.000 0.000 0.291 350 V C 0.069 176.158 176.094 -0.010 0.000 1.039 350 V CA 0.352 62.655 62.300 0.005 0.000 1.055 350 V CB 0.895 32.710 31.823 -0.014 0.000 0.969 350 V HN 0.109 nan 8.190 nan 0.000 0.482 351 K N 6.473 126.867 120.400 -0.010 0.000 2.404 351 K HA 0.321 4.641 4.320 0.000 0.000 0.257 351 K C -1.983 174.593 176.600 -0.040 0.000 1.026 351 K CA -1.638 54.637 56.287 -0.019 0.000 0.951 351 K CB 1.642 34.138 32.500 -0.008 0.000 1.203 351 K HN 0.327 nan 8.250 nan 0.000 0.446 352 P HA -0.264 nan 4.420 nan 0.000 0.218 352 P C 0.146 177.353 177.300 -0.155 0.000 1.147 352 P CA 1.418 64.468 63.100 -0.083 0.000 0.827 352 P CB 0.090 31.740 31.700 -0.084 0.000 0.778 353 K N -2.225 118.097 120.400 -0.130 0.000 2.570 353 K HA 0.253 4.573 4.320 0.000 0.000 0.210 353 K C -0.304 176.200 176.600 -0.159 0.000 1.048 353 K CA -0.176 55.989 56.287 -0.204 0.000 1.167 353 K CB -0.184 32.342 32.500 0.043 0.000 0.892 353 K HN -0.185 nan 8.250 nan 0.000 0.480 354 T N 2.007 116.478 114.554 -0.139 0.000 2.779 354 T HA 0.496 4.846 4.350 0.000 0.000 0.280 354 T C -0.600 174.016 174.700 -0.140 0.000 0.987 354 T CA -0.523 61.506 62.100 -0.118 0.000 0.966 354 T CB 0.960 69.791 68.868 -0.062 0.000 0.933 354 T HN 0.192 nan 8.240 nan 0.000 0.442 355 I N 3.737 124.204 120.570 -0.171 0.000 2.499 355 I HA 0.429 4.599 4.170 0.000 0.000 0.288 355 I C -0.213 175.813 176.117 -0.152 0.000 1.048 355 I CA -1.288 59.918 61.300 -0.156 0.000 1.062 355 I CB 2.031 39.936 38.000 -0.159 0.000 1.238 355 I HN 0.328 nan 8.210 nan 0.000 0.426 356 V N 2.829 122.553 119.914 -0.316 0.000 2.539 356 V HA 0.579 4.699 4.120 0.000 0.000 0.292 356 V C -0.724 174.972 176.094 -0.664 0.000 1.045 356 V CA -0.621 61.386 62.300 -0.488 0.000 0.945 356 V CB 1.388 32.642 31.823 -0.950 0.000 0.993 356 V HN 0.433 nan 8.190 nan 0.000 0.464 357 F N 1.191 120.689 119.950 -0.752 0.000 2.551 357 F HA 0.742 5.269 4.527 0.000 0.000 0.316 357 F C 0.126 175.308 175.800 -1.030 0.000 1.089 357 F CA -0.378 56.972 58.000 -1.084 0.000 0.915 357 F CB 2.141 39.876 39.000 -2.109 0.000 1.186 357 F HN 0.682 nan 8.300 nan 0.000 0.456 358 E N 1.305 121.179 120.200 -0.542 0.000 2.335 358 E HA 0.491 4.841 4.350 0.000 0.000 0.280 358 E C -1.706 174.818 176.600 -0.126 0.000 0.918 358 E CA -0.616 55.623 56.400 -0.268 0.000 0.765 358 E CB 1.948 31.578 29.700 -0.115 0.000 1.218 358 E HN 0.605 nan 8.360 nan 0.000 0.425 359 S N 2.295 118.033 115.700 0.064 0.000 2.513 359 S HA 0.543 5.013 4.470 0.000 0.000 0.299 359 S C -0.383 174.203 174.600 -0.023 0.000 1.087 359 S CA -0.612 57.546 58.200 -0.071 0.000 1.012 359 S CB 0.397 63.598 63.200 0.002 0.000 1.044 359 S HN 0.533 nan 8.310 nan 0.000 0.485 360 F N 1.153 121.115 119.950 0.020 0.000 2.594 360 F HA -0.081 4.446 4.527 0.000 0.000 0.208 360 F C 1.580 177.370 175.800 -0.016 0.000 1.032 360 F CA 1.033 59.009 58.000 -0.040 0.000 0.877 360 F CB -1.968 36.993 39.000 -0.066 0.000 0.814 360 F HN 1.393 nan 8.300 nan 0.000 0.844 361 G N 0.282 109.148 108.800 0.110 0.000 2.416 361 G HA2 0.150 4.110 3.960 0.000 0.000 0.301 361 G HA3 0.150 4.110 3.960 0.000 0.000 0.301 361 G C 1.256 176.191 174.900 0.058 0.000 0.985 361 G CA 1.153 46.290 45.100 0.060 0.000 0.934 361 G HN 2.517 nan 8.290 nan 0.000 0.513 362 G N -0.664 108.183 108.800 0.078 0.000 2.182 362 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 362 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 362 G C 0.957 175.974 174.900 0.196 0.000 1.042 362 G CA 1.311 46.467 45.100 0.093 0.000 0.775 362 G HN 1.768 nan 8.290 nan 0.000 0.501 363 K N -1.457 119.071 120.400 0.215 0.000 2.308 363 K HA 0.240 4.560 4.320 0.000 0.000 0.197 363 K C 0.709 177.465 176.600 0.260 0.000 1.049 363 K CA 0.659 57.060 56.287 0.191 0.000 0.991 363 K CB 0.296 32.857 32.500 0.102 0.000 0.836 363 K HN 0.277 nan 8.250 nan 0.000 0.500 364 N N -0.387 118.523 118.700 0.350 0.000 2.509 364 N HA 0.181 4.921 4.740 0.000 0.000 0.280 364 N C -2.105 173.691 175.510 0.477 0.000 1.306 364 N CA -0.758 52.493 53.050 0.335 0.000 0.782 364 N CB 1.129 39.795 38.487 0.297 0.000 1.493 364 N HN 0.147 nan 8.380 nan 0.000 0.498 365 Y N 1.096 121.487 120.300 0.151 0.000 2.587 365 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 365 Y C -0.549 175.319 175.900 -0.053 0.000 0.980 365 Y CA -0.348 57.674 58.100 -0.130 0.000 1.272 365 Y CB -0.166 38.090 38.460 -0.341 0.000 1.094 365 Y HN 0.585 nan 8.280 nan 0.000 0.503 366 S N 2.818 118.410 115.700 -0.181 0.000 2.661 366 S HA 0.598 5.068 4.470 0.000 0.000 0.268 366 S C -0.853 173.791 174.600 0.074 0.000 1.162 366 S CA -0.425 57.741 58.200 -0.056 0.000 0.817 366 S CB 1.569 64.847 63.200 0.131 0.000 1.141 366 S HN 0.796 nan 8.310 nan 0.000 0.477 367 D N -0.010 120.496 120.400 0.177 0.000 4.121 367 D HA -0.185 4.455 4.640 0.000 0.000 0.291 367 D C 1.119 177.576 176.300 0.261 0.000 2.247 367 D CA 1.366 55.480 54.000 0.190 0.000 1.125 367 D CB -1.068 39.737 40.800 0.008 0.000 1.032 367 D HN 0.641 nan 8.370 nan 0.000 1.224 368 S N -0.421 115.397 115.700 0.196 0.000 2.381 368 S HA -0.158 4.312 4.470 0.000 0.000 0.230 368 S C -1.242 173.557 174.600 0.332 0.000 1.052 368 S CA 2.068 60.428 58.200 0.266 0.000 1.068 368 S CB -0.813 62.533 63.200 0.243 0.000 0.918 368 S HN 0.450 nan 8.310 nan 0.000 0.448 369 P HA -0.100 nan 4.420 nan 0.000 0.220 369 P C 1.351 178.983 177.300 0.553 0.000 1.148 369 P CA 1.015 64.371 63.100 0.427 0.000 0.803 369 P CB 0.002 31.856 31.700 0.257 0.000 0.782 370 K N -0.697 119.946 120.400 0.405 0.000 2.002 370 K HA -0.195 4.125 4.320 0.000 0.000 0.209 370 K C 1.882 178.563 176.600 0.135 0.000 1.048 370 K CA 1.627 57.958 56.287 0.073 0.000 0.930 370 K CB -0.672 31.556 32.500 -0.454 0.000 0.714 370 K HN 0.049 nan 8.250 nan 0.000 0.438 371 Y N 1.159 121.561 120.300 0.169 0.000 2.200 371 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 371 Y C 2.208 178.256 175.900 0.247 0.000 1.137 371 Y CA 1.225 59.434 58.100 0.181 0.000 1.163 371 Y CB -0.180 38.372 38.460 0.153 0.000 0.988 371 Y HN 0.051 nan 8.280 nan 0.000 0.518 372 I N -1.054 119.785 120.570 0.448 0.000 2.264 372 I HA -0.366 3.804 4.170 0.000 0.000 0.248 372 I C 2.230 178.647 176.117 0.500 0.000 1.111 372 I CA 1.793 63.366 61.300 0.454 0.000 1.382 372 I CB -0.349 37.961 38.000 0.517 0.000 1.060 372 I HN 0.300 nan 8.210 nan 0.000 0.418 373 Y N 1.428 121.861 120.300 0.222 0.000 2.314 373 Y HA -0.096 4.454 4.550 0.000 0.000 0.294 373 Y C 2.308 178.226 175.900 0.029 0.000 1.119 373 Y CA 1.156 59.212 58.100 -0.072 0.000 1.179 373 Y CB -0.154 38.029 38.460 -0.461 0.000 1.025 373 Y HN 0.111 nan 8.280 nan 0.000 0.541 374 E N -0.673 119.460 120.200 -0.111 0.000 2.072 374 E HA -0.253 4.097 4.350 0.000 0.000 0.191 374 E C 1.819 178.358 176.600 -0.101 0.000 0.985 374 E CA 1.354 57.611 56.400 -0.239 0.000 0.801 374 E CB -0.495 29.139 29.700 -0.110 0.000 0.750 374 E HN 0.640 nan 8.360 nan 0.000 0.452 375 Y N 1.090 121.386 120.300 -0.006 0.000 2.114 375 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 375 Y C 2.103 178.062 175.900 0.099 0.000 1.165 375 Y CA 1.776 59.915 58.100 0.064 0.000 1.148 375 Y CB -0.077 38.434 38.460 0.085 0.000 0.972 375 Y HN -0.031 nan 8.280 nan 0.000 0.504 376 M N -0.470 119.235 119.600 0.175 0.000 2.319 376 M HA -0.195 4.285 4.480 0.000 0.000 0.265 376 M C 1.947 178.188 176.300 -0.099 0.000 1.068 376 M CA 1.075 56.507 55.300 0.220 0.000 1.118 376 M CB -0.213 32.727 32.600 0.567 0.000 1.395 376 M HN 0.238 nan 8.290 nan 0.000 0.435 377 Q N 0.416 119.958 119.800 -0.430 0.000 2.291 377 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 377 Q C 1.745 177.563 176.000 -0.303 0.000 0.976 377 Q CA 1.330 56.836 55.803 -0.495 0.000 0.875 377 Q CB -0.164 28.188 28.738 -0.645 0.000 0.927 377 Q HN 0.518 nan 8.270 nan 0.000 0.450 378 K N -1.354 118.889 120.400 -0.262 0.000 2.335 378 K HA 0.029 4.349 4.320 0.000 0.000 0.195 378 K C 0.814 177.107 176.600 -0.511 0.000 1.058 378 K CA 0.220 56.317 56.287 -0.317 0.000 0.988 378 K CB 0.504 32.868 32.500 -0.227 0.000 0.880 378 K HN 0.113 nan 8.250 nan 0.000 0.513 379 Y N -1.476 118.477 120.300 -0.578 0.000 2.430 379 Y HA 0.161 4.711 4.550 0.000 0.000 0.248 379 Y C -0.401 174.918 175.900 -0.969 0.000 1.108 379 Y CA -0.491 57.127 58.100 -0.803 0.000 1.264 379 Y CB 0.957 38.754 38.460 -1.105 0.000 1.172 379 Y HN -0.083 nan 8.280 nan 0.000 0.520 380 Y N -0.787 119.456 120.300 -0.093 0.000 2.529 380 Y HA 0.348 4.898 4.550 0.000 0.000 0.319 380 Y C -2.561 173.283 175.900 -0.092 0.000 1.063 380 Y CA -2.751 55.255 58.100 -0.157 0.000 1.178 380 Y CB 0.482 38.888 38.460 -0.091 0.000 1.123 380 Y HN -0.061 nan 8.280 nan 0.000 0.625 381 P HA 0.054 nan 4.420 nan 0.000 0.245 381 P C 0.481 177.843 177.300 0.104 0.000 1.212 381 P CA 0.868 63.984 63.100 0.027 0.000 0.774 381 P CB 0.415 32.070 31.700 -0.074 0.000 0.999 382 N N -1.536 117.163 118.700 -0.002 0.000 2.280 382 N HA 0.019 4.759 4.740 0.000 0.000 0.192 382 N C 0.256 175.827 175.510 0.102 0.000 1.109 382 N CA 0.120 53.173 53.050 0.004 0.000 0.855 382 N CB 0.099 38.539 38.487 -0.079 0.000 0.974 382 N HN 0.327 nan 8.380 nan 0.000 0.482 383 Y N 1.287 121.712 120.300 0.208 0.000 2.307 383 Y HA 0.220 4.770 4.550 0.000 0.000 0.324 383 Y C 1.118 176.984 175.900 -0.055 0.000 1.238 383 Y CA -1.173 56.925 58.100 -0.003 0.000 1.280 383 Y CB 1.116 39.465 38.460 -0.186 0.000 1.248 383 Y HN -0.249 nan 8.280 nan 0.000 0.508 384 R N 2.269 122.803 120.500 0.056 0.000 2.267 384 R HA 0.183 4.523 4.340 0.000 0.000 0.319 384 R C -1.995 174.271 176.300 -0.055 0.000 1.067 384 R CA -0.124 56.014 56.100 0.063 0.000 0.936 384 R CB 0.074 30.406 30.300 0.052 0.000 1.006 384 R HN 0.574 nan 8.270 nan 0.000 0.452 385 Y N 5.431 125.865 120.300 0.223 0.000 2.331 385 Y HA 0.390 4.940 4.550 0.000 0.000 0.338 385 Y C -0.021 175.992 175.900 0.189 0.000 0.976 385 Y CA -0.696 57.566 58.100 0.271 0.000 1.137 385 Y CB 1.358 40.067 38.460 0.415 0.000 1.172 385 Y HN 0.404 nan 8.280 nan 0.000 0.478 386 I N 3.036 123.741 120.570 0.224 0.000 2.418 386 I HA 0.270 4.440 4.170 0.000 0.000 0.287 386 I C -1.084 175.072 176.117 0.065 0.000 1.008 386 I CA -0.593 60.776 61.300 0.115 0.000 1.104 386 I CB 1.246 39.217 38.000 -0.049 0.000 1.264 386 I HN 0.530 nan 8.210 nan 0.000 0.438 387 W N 4.507 125.801 121.300 -0.010 0.000 2.551 387 W HA 0.545 5.205 4.660 0.000 0.000 0.330 387 W C 0.387 176.768 176.519 -0.232 0.000 1.063 387 W CA -0.318 56.949 57.345 -0.131 0.000 1.222 387 W CB 1.959 31.353 29.460 -0.110 0.000 1.349 387 W HN 0.327 nan 8.180 nan 0.000 0.536 388 S N 3.475 119.055 115.700 -0.200 0.000 2.454 388 S HA 0.788 5.258 4.470 0.000 0.000 0.306 388 S C -1.261 173.095 174.600 -0.407 0.000 1.100 388 S CA -0.411 57.713 58.200 -0.127 0.000 1.087 388 S CB 0.209 63.458 63.200 0.081 0.000 1.019 388 S HN 0.254 nan 8.310 nan 0.000 0.480 389 F N 2.332 122.377 119.950 0.158 0.000 2.599 389 F HA 0.520 5.047 4.527 0.000 0.000 0.311 389 F C 1.112 176.921 175.800 0.016 0.000 1.076 389 F CA -0.997 57.064 58.000 0.103 0.000 0.937 389 F CB 1.816 40.865 39.000 0.080 0.000 1.282 389 F HN 0.517 nan 8.300 nan 0.000 0.460 390 K N 0.200 120.713 120.400 0.190 0.000 2.097 390 K HA -0.003 4.317 4.320 0.000 0.000 0.205 390 K C -0.118 176.518 176.600 0.060 0.000 1.050 390 K CA 1.180 57.504 56.287 0.061 0.000 0.938 390 K CB 0.003 32.523 32.500 0.034 0.000 0.718 390 K HN 0.367 nan 8.250 nan 0.000 0.442 391 N N 0.031 118.788 118.700 0.096 0.000 2.750 391 N HA 0.143 4.883 4.740 0.000 0.000 0.253 391 N C -2.497 173.005 175.510 -0.014 0.000 1.408 391 N CA -1.084 51.984 53.050 0.029 0.000 0.780 391 N CB 1.557 40.039 38.487 -0.007 0.000 1.191 391 N HN -0.147 nan 8.380 nan 0.000 0.511 392 P HA -0.132 nan 4.420 nan 0.000 0.217 392 P C 0.834 177.995 177.300 -0.232 0.000 1.148 392 P CA 1.214 64.249 63.100 -0.110 0.000 0.834 392 P CB 0.540 32.277 31.700 0.062 0.000 0.783 393 D N -0.374 119.949 120.400 -0.129 0.000 2.144 393 D HA -0.121 4.519 4.640 0.000 0.000 0.199 393 D C 1.318 177.522 176.300 -0.159 0.000 0.984 393 D CA 1.139 55.064 54.000 -0.126 0.000 0.834 393 D CB -0.361 40.395 40.800 -0.074 0.000 0.955 393 D HN 0.269 nan 8.370 nan 0.000 0.465 394 K N 0.426 120.732 120.400 -0.157 0.000 2.476 394 K HA 0.097 4.417 4.320 0.000 0.000 0.196 394 K C 0.035 176.509 176.600 -0.210 0.000 1.025 394 K CA 0.012 56.213 56.287 -0.143 0.000 1.138 394 K CB 0.332 32.778 32.500 -0.089 0.000 0.860 394 K HN 0.063 nan 8.250 nan 0.000 0.515 395 N N 0.553 119.039 118.700 -0.358 0.000 2.258 395 N HA 0.220 4.960 4.740 0.000 0.000 0.299 395 N C -1.317 173.887 175.510 -0.510 0.000 1.047 395 N CA -0.449 52.297 53.050 -0.507 0.000 0.814 395 N CB 2.727 40.593 38.487 -1.034 0.000 1.413 395 N HN -0.264 nan 8.380 nan 0.000 0.478 396 V N 2.208 121.871 119.914 -0.419 0.000 2.357 396 V HA 0.353 4.473 4.120 0.000 0.000 0.284 396 V C -0.037 175.711 176.094 -0.577 0.000 1.018 396 V CA -0.698 61.366 62.300 -0.394 0.000 0.841 396 V CB 1.606 33.275 31.823 -0.257 0.000 0.991 396 V HN 0.318 nan 8.190 nan 0.000 0.437 397 V N 7.636 127.181 119.914 -0.615 0.000 2.384 397 V HA 0.427 4.547 4.120 0.000 0.000 0.287 397 V C -1.792 174.002 176.094 -0.500 0.000 1.020 397 V CA -1.474 60.300 62.300 -0.876 0.000 0.850 397 V CB 1.652 33.006 31.823 -0.782 0.000 0.987 397 V HN 0.769 nan 8.190 nan 0.000 0.436 398 P HA 0.421 nan 4.420 nan 0.000 0.274 398 P C 0.629 177.893 177.300 -0.059 0.000 1.264 398 P CA 0.922 63.914 63.100 -0.180 0.000 0.795 398 P CB 0.218 31.849 31.700 -0.114 0.000 1.064 399 G N 0.018 108.786 108.800 -0.053 0.000 2.601 399 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 399 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 399 G C 0.819 175.738 174.900 0.032 0.000 1.289 399 G CA 0.370 45.453 45.100 -0.028 0.000 0.920 399 G HN 0.803 nan 8.290 nan 0.000 0.571 400 S N -0.148 115.597 115.700 0.076 0.000 2.535 400 S HA 0.602 5.072 4.470 0.000 0.000 0.214 400 S C 1.371 176.083 174.600 0.187 0.000 0.980 400 S CA 1.336 59.602 58.200 0.109 0.000 0.907 400 S CB 0.150 63.419 63.200 0.115 0.000 0.790 400 S HN 2.294 nan 8.310 nan 0.000 0.510 401 A N 2.746 125.721 122.820 0.258 0.000 2.584 401 A HA 0.234 4.554 4.320 0.000 0.000 0.239 401 A C 0.526 178.221 177.584 0.185 0.000 1.043 401 A CA -0.125 52.084 52.037 0.286 0.000 0.756 401 A CB -0.169 18.969 19.000 0.229 0.000 0.963 401 A HN 0.712 nan 8.150 nan 0.000 0.511 402 E N 2.283 122.600 120.200 0.195 0.000 2.283 402 E HA 0.509 4.860 4.350 0.000 0.000 0.271 402 E C -0.755 175.958 176.600 0.188 0.000 1.031 402 E CA -0.913 55.574 56.400 0.145 0.000 0.868 402 E CB 0.908 30.678 29.700 0.116 0.000 1.094 402 E HN 0.632 nan 8.360 nan 0.000 0.401 403 K N 0.656 121.164 120.400 0.180 0.000 2.221 403 K HA 0.509 4.830 4.320 0.000 0.000 0.258 403 K C -0.414 176.312 176.600 0.211 0.000 0.944 403 K CA -1.062 55.393 56.287 0.280 0.000 0.823 403 K CB 1.919 34.653 32.500 0.389 0.000 1.113 403 K HN 0.450 nan 8.250 nan 0.000 0.431 404 V N -1.024 119.023 119.914 0.222 0.000 2.581 404 V HA 0.478 4.598 4.120 0.000 0.000 0.303 404 V C -0.471 175.738 176.094 0.192 0.000 1.041 404 V CA -0.972 61.430 62.300 0.169 0.000 0.907 404 V CB 1.559 33.462 31.823 0.134 0.000 0.994 404 V HN 0.891 nan 8.190 nan 0.000 0.442 405 K N 3.819 124.293 120.400 0.123 0.000 2.205 405 K HA 0.451 4.772 4.320 0.000 0.000 0.279 405 K C 0.235 176.789 176.600 -0.076 0.000 1.027 405 K CA -0.606 55.716 56.287 0.058 0.000 0.932 405 K CB 0.876 33.396 32.500 0.033 0.000 1.032 405 K HN 0.863 nan 8.250 nan 0.000 0.466 406 R N 2.926 123.277 120.500 -0.248 0.000 2.640 406 R HA -0.095 4.245 4.340 0.000 0.000 0.270 406 R C 0.181 176.086 176.300 -0.657 0.000 1.024 406 R CA 0.654 56.269 56.100 -0.807 0.000 1.085 406 R CB 0.071 30.001 30.300 -0.615 0.000 0.963 406 R HN 0.894 nan 8.270 nan 0.000 0.426 407 N N 0.040 118.151 118.700 -0.982 0.000 2.741 407 N HA -0.189 4.551 4.740 0.000 0.000 0.251 407 N C -0.739 174.811 175.510 0.066 0.000 1.112 407 N CA 1.459 54.361 53.050 -0.247 0.000 0.750 407 N CB -0.628 37.772 38.487 -0.145 0.000 1.119 407 N HN 0.692 nan 8.380 nan 0.000 0.561 408 S N -1.586 114.134 115.700 0.034 0.000 2.681 408 S HA 0.764 5.234 4.470 0.000 0.000 0.299 408 S C 1.439 176.203 174.600 0.272 0.000 1.113 408 S CA -0.066 58.217 58.200 0.138 0.000 1.013 408 S CB 2.220 65.464 63.200 0.074 0.000 1.076 408 S HN 0.217 nan 8.310 nan 0.000 0.534 409 A N 0.984 123.943 122.820 0.231 0.000 1.940 409 A HA -0.095 4.225 4.320 0.000 0.000 0.219 409 A C 1.845 179.566 177.584 0.228 0.000 1.176 409 A CA 1.973 54.162 52.037 0.254 0.000 0.631 409 A CB -1.138 17.954 19.000 0.154 0.000 0.814 409 A HN 0.907 nan 8.150 nan 0.000 0.446 410 E N -1.500 118.796 120.200 0.159 0.000 2.107 410 E HA -0.131 4.219 4.350 0.000 0.000 0.191 410 E C 1.712 178.365 176.600 0.088 0.000 0.982 410 E CA 1.184 57.651 56.400 0.112 0.000 0.809 410 E CB -0.557 29.197 29.700 0.090 0.000 0.756 410 E HN 0.755 nan 8.360 nan 0.000 0.459 411 Y N 0.345 120.607 120.300 -0.064 0.000 2.069 411 Y HA -0.375 4.175 4.550 0.000 0.000 0.278 411 Y C 1.665 177.421 175.900 -0.240 0.000 1.175 411 Y CA 1.818 59.799 58.100 -0.198 0.000 1.134 411 Y CB -0.472 37.768 38.460 -0.367 0.000 0.965 411 Y HN 0.077 nan 8.280 nan 0.000 0.498 412 Y N 0.361 120.620 120.300 -0.068 0.000 2.163 412 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 412 Y C 2.658 178.505 175.900 -0.089 0.000 1.136 412 Y CA 1.805 59.728 58.100 -0.294 0.000 1.147 412 Y CB -0.994 37.306 38.460 -0.267 0.000 0.987 412 Y HN 0.181 nan 8.280 nan 0.000 0.509 413 Q N 0.017 119.913 119.800 0.161 0.000 2.096 413 Q HA -0.278 4.063 4.340 0.000 0.000 0.208 413 Q C 2.543 178.563 176.000 0.034 0.000 0.993 413 Q CA 1.816 57.692 55.803 0.122 0.000 0.862 413 Q CB -0.554 28.237 28.738 0.088 0.000 0.915 413 Q HN 0.547 nan 8.270 nan 0.000 0.416 414 A N -0.169 122.606 122.820 -0.074 0.000 1.972 414 A HA -0.173 4.147 4.320 0.000 0.000 0.219 414 A C 1.583 178.965 177.584 -0.338 0.000 1.169 414 A CA 1.234 53.147 52.037 -0.207 0.000 0.635 414 A CB -0.542 18.288 19.000 -0.285 0.000 0.810 414 A HN 0.405 nan 8.150 nan 0.000 0.446 415 Y N -0.942 119.150 120.300 -0.347 0.000 2.448 415 Y HA 0.004 4.554 4.550 0.000 0.000 0.289 415 Y C 3.008 178.934 175.900 0.043 0.000 1.114 415 Y CA 0.970 58.831 58.100 -0.398 0.000 1.235 415 Y CB -0.093 37.853 38.460 -0.856 0.000 1.045 415 Y HN 0.360 nan 8.280 nan 0.000 0.554 416 S N -0.008 115.858 115.700 0.276 0.000 2.368 416 S HA -0.175 4.295 4.470 0.000 0.000 0.224 416 S C 1.819 176.534 174.600 0.193 0.000 1.029 416 S CA 1.635 60.040 58.200 0.342 0.000 0.988 416 S CB -0.102 63.317 63.200 0.366 0.000 0.838 416 S HN 0.534 nan 8.310 nan 0.000 0.462 417 E N 0.803 121.070 120.200 0.112 0.000 2.158 417 E HA 0.195 4.545 4.350 0.000 0.000 0.191 417 E C 0.819 177.446 176.600 0.046 0.000 0.982 417 E CA 0.402 56.837 56.400 0.058 0.000 0.823 417 E CB -0.095 29.620 29.700 0.024 0.000 0.766 417 E HN 0.564 nan 8.360 nan 0.000 0.468 418 A N 1.421 124.272 122.820 0.052 0.000 2.520 418 A HA 0.036 4.356 4.320 0.000 0.000 0.245 418 A C 1.295 178.930 177.584 0.084 0.000 1.072 418 A CA 0.408 52.471 52.037 0.043 0.000 0.761 418 A CB 0.301 19.300 19.000 -0.001 0.000 1.004 418 A HN 0.231 nan 8.150 nan 0.000 0.499 419 S N 1.662 117.381 115.700 0.032 0.000 2.496 419 S HA 0.078 4.548 4.470 0.000 0.000 0.224 419 S C 0.343 174.905 174.600 -0.063 0.000 0.996 419 S CA 0.770 58.973 58.200 0.006 0.000 0.927 419 S CB -0.231 63.005 63.200 0.061 0.000 0.774 419 S HN 0.790 nan 8.310 nan 0.000 0.524 420 H N -0.397 118.613 119.070 -0.100 0.000 2.877 420 H HA 0.498 5.054 4.556 0.000 0.000 0.347 420 H C -1.494 173.855 175.328 0.034 0.000 1.042 420 H CA -0.779 55.205 56.048 -0.108 0.000 1.276 420 H CB 0.576 30.242 29.762 -0.160 0.000 1.681 420 H HN 0.241 nan 8.280 nan 0.000 0.521 421 W N 3.222 124.425 121.300 -0.161 0.000 2.433 421 W HA 0.563 5.223 4.660 0.000 0.000 0.315 421 W C -0.643 175.744 176.519 -0.220 0.000 1.087 421 W CA -0.818 56.375 57.345 -0.254 0.000 1.205 421 W CB 0.765 30.043 29.460 -0.303 0.000 1.288 421 W HN 0.211 nan 8.180 nan 0.000 0.504 422 V N 3.096 122.887 119.914 -0.205 0.000 2.409 422 V HA 0.609 4.729 4.120 0.000 0.000 0.291 422 V C -0.163 175.839 176.094 -0.153 0.000 1.020 422 V CA -0.621 61.531 62.300 -0.246 0.000 0.848 422 V CB 1.316 32.729 31.823 -0.684 0.000 0.990 422 V HN 0.547 nan 8.190 nan 0.000 0.430 423 S N 3.132 118.853 115.700 0.036 0.000 2.579 423 S HA 0.475 4.945 4.470 0.000 0.000 0.272 423 S C 0.085 174.703 174.600 0.030 0.000 1.141 423 S CA -0.477 57.740 58.200 0.027 0.000 0.843 423 S CB 1.819 65.085 63.200 0.110 0.000 1.122 423 S HN 0.859 nan 8.310 nan 0.000 0.468 424 N N 1.484 120.163 118.700 -0.034 0.000 2.187 424 N HA 0.445 5.185 4.740 0.000 0.000 0.212 424 N C -0.150 175.385 175.510 0.041 0.000 1.152 424 N CA 0.252 53.280 53.050 -0.037 0.000 0.872 424 N CB 0.695 39.052 38.487 -0.218 0.000 1.025 424 N HN 0.670 nan 8.380 nan 0.000 0.514 425 A N 0.093 122.972 122.820 0.098 0.000 2.529 425 A HA 0.639 4.959 4.320 0.000 0.000 0.296 425 A C -1.003 176.781 177.584 0.332 0.000 1.205 425 A CA -0.914 51.264 52.037 0.235 0.000 0.671 425 A CB 0.913 19.963 19.000 0.083 0.000 1.301 425 A HN 0.093 nan 8.150 nan 0.000 0.450 426 R N 0.680 121.402 120.500 0.369 0.000 2.489 426 R HA 0.401 4.742 4.340 0.000 0.000 0.287 426 R C 0.166 176.568 176.300 0.171 0.000 1.053 426 R CA 0.725 57.005 56.100 0.301 0.000 1.036 426 R CB 0.364 30.728 30.300 0.107 0.000 0.966 426 R HN 0.811 nan 8.270 nan 0.000 0.432 427 T N 0.731 115.409 114.554 0.207 0.000 2.929 427 T HA 0.477 4.827 4.350 0.000 0.000 0.284 427 T C -2.383 172.230 174.700 -0.145 0.000 1.014 427 T CA -2.337 59.744 62.100 -0.033 0.000 1.051 427 T CB 1.782 70.548 68.868 -0.170 0.000 1.028 427 T HN 0.227 nan 8.240 nan 0.000 0.485 428 P HA 0.301 nan 4.420 nan 0.000 0.275 428 P C 0.631 177.635 177.300 -0.493 0.000 1.228 428 P CA -0.573 62.190 63.100 -0.561 0.000 0.786 428 P CB 0.521 31.509 31.700 -1.187 0.000 0.927 429 L N 1.465 122.488 121.223 -0.335 0.000 2.478 429 L HA -0.110 4.230 4.340 0.000 0.000 0.223 429 L C 1.698 178.541 176.870 -0.046 0.000 1.140 429 L CA 0.894 55.653 54.840 -0.135 0.000 0.842 429 L CB -0.738 41.280 42.059 -0.068 0.000 0.953 429 L HN 0.514 nan 8.230 nan 0.000 0.452 430 Y N -1.438 118.898 120.300 0.060 0.000 2.616 430 Y HA 0.167 4.717 4.550 0.000 0.000 0.296 430 Y C 0.769 176.781 175.900 0.186 0.000 1.154 430 Y CA -0.511 57.655 58.100 0.110 0.000 1.325 430 Y CB -0.978 37.550 38.460 0.114 0.000 1.007 430 Y HN -0.038 nan 8.280 nan 0.000 0.542 431 L N 2.547 123.815 121.223 0.075 0.000 2.292 431 L HA 0.248 4.588 4.340 0.000 0.000 0.284 431 L C -0.423 176.625 176.870 0.296 0.000 1.065 431 L CA -0.398 54.527 54.840 0.141 0.000 0.806 431 L CB 0.603 42.425 42.059 -0.396 0.000 1.175 431 L HN 0.171 nan 8.230 nan 0.000 0.431 432 N N 3.792 122.773 118.700 0.468 0.000 2.408 432 N HA 0.102 4.842 4.740 0.000 0.000 0.257 432 N C -0.370 175.373 175.510 0.387 0.000 1.064 432 N CA -0.112 53.130 53.050 0.319 0.000 0.952 432 N CB 1.528 40.106 38.487 0.152 0.000 1.093 432 N HN 0.392 nan 8.380 nan 0.000 0.490 433 K N 3.386 123.904 120.400 0.198 0.000 2.244 433 K HA 0.133 4.453 4.320 0.000 0.000 0.263 433 K C -0.214 176.292 176.600 -0.156 0.000 1.103 433 K CA -0.382 55.798 56.287 -0.177 0.000 0.966 433 K CB 0.330 32.573 32.500 -0.428 0.000 1.429 433 K HN 0.376 nan 8.250 nan 0.000 0.434 434 K N 1.380 121.718 120.400 -0.104 0.000 2.234 434 K HA -0.083 4.237 4.320 0.000 0.000 0.251 434 K C 0.889 177.408 176.600 -0.135 0.000 1.011 434 K CA -0.081 56.154 56.287 -0.087 0.000 0.889 434 K CB 0.410 32.878 32.500 -0.053 0.000 1.011 434 K HN 0.344 nan 8.250 nan 0.000 0.505 435 E N 0.692 120.830 120.200 -0.102 0.000 2.409 435 E HA -0.165 4.185 4.350 0.000 0.000 0.198 435 E C 1.118 177.647 176.600 -0.118 0.000 1.024 435 E CA 0.857 57.194 56.400 -0.106 0.000 0.861 435 E CB -0.075 29.579 29.700 -0.077 0.000 0.788 435 E HN 0.426 nan 8.360 nan 0.000 0.521 436 N N -0.242 118.387 118.700 -0.118 0.000 2.422 436 N HA -0.010 4.730 4.740 0.000 0.000 0.181 436 N C -0.395 175.018 175.510 -0.163 0.000 1.080 436 N CA 0.365 53.347 53.050 -0.113 0.000 0.893 436 N CB 0.391 38.830 38.487 -0.080 0.000 0.973 436 N HN 0.166 nan 8.380 nan 0.000 0.456 437 Q N -1.275 118.383 119.800 -0.237 0.000 2.416 437 Q HA 0.462 4.802 4.340 0.000 0.000 0.279 437 Q C -1.047 174.683 176.000 -0.450 0.000 1.101 437 Q CA -0.729 54.859 55.803 -0.358 0.000 0.830 437 Q CB 1.905 30.382 28.738 -0.434 0.000 1.402 437 Q HN -0.102 nan 8.270 nan 0.000 0.445 438 T N 1.565 115.771 114.554 -0.581 0.000 2.791 438 T HA 0.209 4.559 4.350 0.000 0.000 0.288 438 T C -1.581 172.911 174.700 -0.346 0.000 0.999 438 T CA -0.385 61.429 62.100 -0.476 0.000 0.952 438 T CB 0.173 68.660 68.868 -0.635 0.000 0.938 438 T HN 0.306 nan 8.240 nan 0.000 0.444 439 Y N 5.118 125.196 120.300 -0.370 0.000 2.477 439 Y HA 0.491 5.041 4.550 0.000 0.000 0.349 439 Y C -0.500 175.386 175.900 -0.023 0.000 0.977 439 Y CA -2.021 55.955 58.100 -0.207 0.000 1.214 439 Y CB -0.190 38.161 38.460 -0.181 0.000 1.124 439 Y HN 0.563 nan 8.280 nan 0.000 0.521 440 I N 6.115 126.895 120.570 0.349 0.000 2.315 440 I HA 0.153 4.323 4.170 0.000 0.000 0.291 440 I C -0.504 175.652 176.117 0.064 0.000 1.006 440 I CA -0.559 60.846 61.300 0.177 0.000 1.265 440 I CB 1.224 39.304 38.000 0.133 0.000 1.387 440 I HN 0.487 nan 8.210 nan 0.000 0.475 441 Q N 4.408 124.070 119.800 -0.232 0.000 2.333 441 Q HA 0.261 4.601 4.340 0.000 0.000 0.265 441 Q C 0.517 176.362 176.000 -0.259 0.000 0.989 441 Q CA -0.538 54.986 55.803 -0.466 0.000 0.842 441 Q CB 1.606 29.439 28.738 -1.509 0.000 1.262 441 Q HN 0.741 nan 8.270 nan 0.000 0.451 442 T N 1.217 115.741 114.554 -0.050 0.000 3.051 442 T HA 0.068 4.418 4.350 0.000 0.000 0.255 442 T C 0.580 175.497 174.700 0.362 0.000 1.085 442 T CA -0.001 62.187 62.100 0.146 0.000 1.109 442 T CB -0.371 68.625 68.868 0.214 0.000 0.921 442 T HN 0.694 nan 8.240 nan 0.000 0.488 443 W N 2.542 123.809 121.300 -0.055 0.000 3.059 443 W HA -0.281 4.379 4.660 0.000 0.000 0.175 443 W C -0.291 176.311 176.519 0.139 0.000 0.634 443 W CA 1.150 58.497 57.345 0.003 0.000 0.461 443 W CB -0.723 28.695 29.460 -0.069 0.000 2.814 443 W HN 0.636 nan 8.180 nan 0.000 0.413 444 H N 0.899 119.757 119.070 -0.354 0.000 2.907 444 H HA 0.529 5.085 4.556 0.000 0.000 0.233 444 H C 0.236 175.394 175.328 -0.285 0.000 1.285 444 H CA 0.224 56.046 56.048 -0.377 0.000 0.981 444 H CB 0.008 29.624 29.762 -0.243 0.000 2.255 444 H HN 1.005 nan 8.280 nan 0.000 0.601 445 G N 0.313 108.966 108.800 -0.245 0.000 2.333 445 G HA2 -0.018 3.942 3.960 0.000 0.000 0.330 445 G HA3 -0.018 3.942 3.960 0.000 0.000 0.330 445 G C -1.238 173.951 174.900 0.482 0.000 1.465 445 G CA -0.912 44.234 45.100 0.077 0.000 0.996 445 G HN 0.131 nan 8.290 nan 0.000 0.655 446 T N 3.241 118.059 114.554 0.440 0.000 2.779 446 T HA 0.511 4.861 4.350 0.000 0.000 0.296 446 T C -2.169 172.717 174.700 0.310 0.000 0.938 446 T CA -0.291 61.956 62.100 0.246 0.000 1.119 446 T CB 1.150 69.853 68.868 -0.276 0.000 0.891 446 T HN 0.340 nan 8.240 nan 0.000 0.526 447 P HA 0.149 nan 4.420 nan 0.000 0.267 447 P C 0.194 177.809 177.300 0.526 0.000 1.205 447 P CA -0.215 63.135 63.100 0.416 0.000 0.765 447 P CB 0.738 32.564 31.700 0.211 0.000 0.828 448 L N 3.987 125.519 121.223 0.515 0.000 2.519 448 L HA 0.312 4.652 4.340 0.000 0.000 0.194 448 L C 0.292 177.332 176.870 0.283 0.000 1.072 448 L CA 1.024 56.098 54.840 0.390 0.000 0.845 448 L CB -0.115 42.017 42.059 0.122 0.000 1.138 448 L HN 0.055 nan 8.230 nan 0.000 0.487 449 K N 1.358 121.909 120.400 0.251 0.000 2.202 449 K HA 0.280 4.600 4.320 0.000 0.000 0.264 449 K C -0.603 176.211 176.600 0.358 0.000 1.010 449 K CA -0.379 56.123 56.287 0.358 0.000 0.940 449 K CB 0.406 33.124 32.500 0.362 0.000 0.983 449 K HN 0.176 nan 8.250 nan 0.000 0.475 450 R N 1.811 122.391 120.500 0.133 0.000 2.390 450 R HA 0.325 4.665 4.340 0.000 0.000 0.291 450 R C -0.496 175.942 176.300 0.231 0.000 1.070 450 R CA -0.867 55.251 56.100 0.029 0.000 1.014 450 R CB -0.141 29.908 30.300 -0.419 0.000 1.007 450 R HN 0.262 nan 8.270 nan 0.000 0.466 451 L N 0.134 121.549 121.223 0.319 0.000 2.301 451 L HA 0.891 5.231 4.340 0.000 0.000 0.264 451 L C 0.726 177.656 176.870 0.100 0.000 1.016 451 L CA -1.351 53.665 54.840 0.295 0.000 0.821 451 L CB 0.364 42.700 42.059 0.463 0.000 1.346 451 L HN 0.935 nan 8.230 nan 0.000 0.429 452 A N 1.278 124.154 122.820 0.094 0.000 5.483 452 A HA -0.403 3.918 4.320 0.000 0.000 0.309 452 A C 1.496 179.012 177.584 -0.115 0.000 1.898 452 A CA 1.667 53.560 52.037 -0.240 0.000 0.716 452 A CB -2.151 16.307 19.000 -0.904 0.000 1.309 452 A HN 1.236 nan 8.150 nan 0.000 0.380 453 N N 0.180 118.617 118.700 -0.438 0.000 2.334 453 N HA -0.118 4.622 4.740 0.000 0.000 0.187 453 N C 0.865 176.223 175.510 -0.253 0.000 1.016 453 N CA 2.199 54.956 53.050 -0.489 0.000 0.879 453 N CB -0.383 37.232 38.487 -1.454 0.000 0.965 453 N HN 0.538 nan 8.380 nan 0.000 0.438 454 D N -0.698 119.587 120.400 -0.191 0.000 2.355 454 D HA 0.042 4.683 4.640 0.000 0.000 0.218 454 D C 0.406 176.677 176.300 -0.047 0.000 1.004 454 D CA 0.178 54.122 54.000 -0.094 0.000 0.880 454 D CB 0.017 40.822 40.800 0.007 0.000 0.911 454 D HN 0.384 nan 8.370 nan 0.000 0.528 455 M N -0.033 119.570 119.600 0.004 0.000 2.226 455 M HA 0.078 4.558 4.480 0.000 0.000 0.324 455 M C 1.371 177.682 176.300 0.018 0.000 1.112 455 M CA 0.153 55.472 55.300 0.032 0.000 1.176 455 M CB 1.240 33.903 32.600 0.105 0.000 1.430 455 M HN -0.324 nan 8.290 nan 0.000 0.462 456 K N 0.977 121.379 120.400 0.002 0.000 2.214 456 K HA 0.270 4.591 4.320 0.000 0.000 0.210 456 K C -0.349 176.257 176.600 0.010 0.000 1.036 456 K CA 0.476 56.761 56.287 -0.003 0.000 0.958 456 K CB 0.495 32.978 32.500 -0.028 0.000 0.973 456 K HN 0.474 nan 8.250 nan 0.000 0.466 457 V N 0.491 120.402 119.914 -0.004 0.000 2.864 457 V HA 0.576 4.696 4.120 0.000 0.000 0.314 457 V C -1.564 174.517 176.094 -0.020 0.000 1.073 457 V CA -0.816 61.481 62.300 -0.005 0.000 0.956 457 V CB 2.211 34.024 31.823 -0.017 0.000 1.023 457 V HN -0.077 nan 8.190 nan 0.000 0.435 458 V N 6.481 126.374 119.914 -0.034 0.000 2.629 458 V HA 0.323 4.443 4.120 0.000 0.000 0.263 458 V C 0.451 176.504 176.094 -0.069 0.000 0.959 458 V CA -0.520 61.727 62.300 -0.088 0.000 0.869 458 V CB 1.183 32.878 31.823 -0.214 0.000 1.060 458 V HN 0.938 nan 8.190 nan 0.000 0.474 459 R N 2.252 122.726 120.500 -0.043 0.000 3.385 459 R HA 0.235 4.575 4.340 0.000 0.000 0.236 459 R C 0.123 176.410 176.300 -0.021 0.000 1.663 459 R CA -0.406 55.680 56.100 -0.023 0.000 1.444 459 R CB -0.069 30.223 30.300 -0.013 0.000 1.218 459 R HN 0.405 nan 8.270 nan 0.000 0.575 460 M N 3.563 123.137 119.600 -0.044 0.000 2.364 460 M HA 0.150 4.630 4.480 0.000 0.000 0.342 460 M C -1.975 174.327 176.300 0.005 0.000 1.601 460 M CA -3.199 52.084 55.300 -0.028 0.000 1.156 460 M CB 0.556 33.110 32.600 -0.077 0.000 1.912 460 M HN 0.161 nan 8.290 nan 0.000 0.460 461 P HA 0.087 nan 4.420 nan 0.000 0.264 461 P C 0.912 178.234 177.300 0.037 0.000 1.179 461 P CA 0.957 64.072 63.100 0.025 0.000 0.763 461 P CB 0.515 32.229 31.700 0.023 0.000 0.806 462 G N 1.141 109.965 108.800 0.040 0.000 2.299 462 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 462 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 462 G C 0.255 175.193 174.900 0.063 0.000 1.027 462 G CA 0.462 45.592 45.100 0.049 0.000 0.619 462 G HN 0.899 nan 8.290 nan 0.000 0.513 463 T N 0.587 115.183 114.554 0.071 0.000 2.886 463 T HA 0.616 4.967 4.350 0.000 0.000 0.292 463 T C 0.132 174.883 174.700 0.085 0.000 1.012 463 T CA 0.944 63.104 62.100 0.099 0.000 0.982 463 T CB 1.504 70.469 68.868 0.163 0.000 1.018 463 T HN 1.111 nan 8.240 nan 0.000 0.451 464 T N 2.084 116.696 114.554 0.096 0.000 2.909 464 T HA 0.313 4.663 4.350 0.000 0.000 0.286 464 T C 1.619 176.394 174.700 0.126 0.000 1.002 464 T CA -0.127 62.023 62.100 0.083 0.000 1.074 464 T CB 0.921 69.831 68.868 0.071 0.000 0.984 464 T HN 0.551 nan 8.240 nan 0.000 0.495 465 T N 3.943 118.559 114.554 0.102 0.000 2.653 465 T HA -0.066 4.284 4.350 0.000 0.000 0.268 465 T C -0.920 173.910 174.700 0.216 0.000 1.035 465 T CA 2.057 64.249 62.100 0.153 0.000 1.154 465 T CB -1.281 67.648 68.868 0.102 0.000 0.862 465 T HN 0.621 nan 8.240 nan 0.000 0.441 466 P HA -0.043 nan 4.420 nan 0.000 0.215 466 P C 1.346 178.731 177.300 0.141 0.000 1.157 466 P CA 1.203 64.386 63.100 0.138 0.000 0.868 466 P CB -0.011 31.744 31.700 0.091 0.000 0.788 467 K N -1.772 118.708 120.400 0.133 0.000 2.439 467 K HA -0.146 4.174 4.320 0.000 0.000 0.197 467 K C 1.964 178.664 176.600 0.167 0.000 1.041 467 K CA 0.653 57.008 56.287 0.114 0.000 0.970 467 K CB -0.415 32.140 32.500 0.092 0.000 0.773 467 K HN 0.104 nan 8.250 nan 0.000 0.479 468 Y N 0.370 120.733 120.300 0.105 0.000 2.347 468 Y HA 0.068 4.618 4.550 0.000 0.000 0.294 468 Y C 1.416 177.446 175.900 0.217 0.000 1.117 468 Y CA 0.962 59.153 58.100 0.152 0.000 1.184 468 Y CB 0.339 38.902 38.460 0.172 0.000 1.047 468 Y HN -0.119 nan 8.280 nan 0.000 0.546 469 K N 0.519 121.081 120.400 0.270 0.000 2.062 469 K HA -0.158 4.162 4.320 0.000 0.000 0.205 469 K C 2.187 178.785 176.600 -0.003 0.000 1.051 469 K CA 1.285 57.716 56.287 0.239 0.000 0.941 469 K CB -0.221 32.512 32.500 0.388 0.000 0.719 469 K HN 0.284 nan 8.250 nan 0.000 0.440 470 R N 1.735 122.221 120.500 -0.022 0.000 2.115 470 R HA -0.208 4.132 4.340 0.000 0.000 0.239 470 R C 1.903 178.082 176.300 -0.202 0.000 1.133 470 R CA 2.192 58.209 56.100 -0.139 0.000 0.935 470 R CB -0.305 29.959 30.300 -0.060 0.000 0.853 470 R HN 0.103 nan 8.270 nan 0.000 0.433 471 N N -0.293 118.332 118.700 -0.126 0.000 2.069 471 N HA -0.179 4.561 4.740 0.000 0.000 0.191 471 N C 1.556 176.943 175.510 -0.205 0.000 1.031 471 N CA 1.419 54.380 53.050 -0.149 0.000 0.852 471 N CB -0.529 37.898 38.487 -0.101 0.000 1.018 471 N HN 0.180 nan 8.380 nan 0.000 0.423 472 F N 2.261 121.994 119.950 -0.362 0.000 2.095 472 F HA -0.181 4.346 4.527 0.000 0.000 0.298 472 F C 2.262 177.780 175.800 -0.470 0.000 1.104 472 F CA 1.263 59.053 58.000 -0.349 0.000 1.232 472 F CB -0.680 38.178 39.000 -0.237 0.000 0.987 472 F HN 0.072 nan 8.300 nan 0.000 0.475 473 N N 0.562 118.963 118.700 -0.499 0.000 2.166 473 N HA -0.186 4.554 4.740 0.000 0.000 0.186 473 N C 1.958 177.130 175.510 -0.562 0.000 1.019 473 N CA 1.406 53.876 53.050 -0.966 0.000 0.856 473 N CB -0.262 37.188 38.487 -1.728 0.000 0.993 473 N HN 0.267 nan 8.380 nan 0.000 0.426 474 R N -0.129 120.124 120.500 -0.412 0.000 2.105 474 R HA -0.164 4.176 4.340 0.000 0.000 0.239 474 R C 1.907 178.029 176.300 -0.296 0.000 1.135 474 R CA 1.612 57.535 56.100 -0.295 0.000 0.967 474 R CB -0.228 29.947 30.300 -0.207 0.000 0.861 474 R HN 0.354 nan 8.270 nan 0.000 0.442 475 E N 0.329 120.321 120.200 -0.346 0.000 2.046 475 E HA -0.125 4.225 4.350 0.000 0.000 0.190 475 E C 1.883 177.991 176.600 -0.819 0.000 0.982 475 E CA 2.098 58.260 56.400 -0.397 0.000 0.800 475 E CB -0.233 29.248 29.700 -0.364 0.000 0.756 475 E HN 0.317 nan 8.360 nan 0.000 0.449 476 T N -1.356 112.570 114.554 -1.047 0.000 2.833 476 T HA -0.189 4.161 4.350 0.000 0.000 0.269 476 T C 2.058 176.277 174.700 -0.802 0.000 1.054 476 T CA 1.706 62.850 62.100 -1.593 0.000 1.135 476 T CB -0.941 67.317 68.868 -1.017 0.000 0.869 476 T HN 0.206 nan 8.240 nan 0.000 0.466 477 S N 1.821 117.231 115.700 -0.483 0.000 2.469 477 S HA -0.090 4.380 4.470 0.000 0.000 0.238 477 S C 2.005 176.471 174.600 -0.222 0.000 0.998 477 S CA 0.398 58.428 58.200 -0.283 0.000 0.957 477 S CB -0.585 62.469 63.200 -0.244 0.000 0.764 477 S HN 0.706 nan 8.310 nan 0.000 0.514 478 R N -0.802 119.547 120.500 -0.252 0.000 2.300 478 R HA 0.142 4.482 4.340 0.000 0.000 0.199 478 R C -0.461 175.834 176.300 -0.010 0.000 0.920 478 R CA -0.164 55.895 56.100 -0.068 0.000 1.046 478 R CB 0.018 30.378 30.300 0.099 0.000 0.984 478 R HN 0.422 nan 8.270 nan 0.000 0.493 479 W N 2.715 123.808 121.300 -0.344 0.000 2.546 479 W HA 0.091 4.751 4.660 0.000 0.000 0.323 479 W C 0.499 176.839 176.519 -0.298 0.000 1.272 479 W CA -1.222 55.835 57.345 -0.480 0.000 1.404 479 W CB -0.043 29.138 29.460 -0.464 0.000 1.411 479 W HN 0.042 nan 8.180 nan 0.000 0.480 480 D N 1.552 121.911 120.400 -0.068 0.000 2.123 480 D HA -0.124 4.516 4.640 0.000 0.000 0.200 480 D C -0.096 175.943 176.300 -0.434 0.000 0.976 480 D CA 1.626 55.481 54.000 -0.242 0.000 0.831 480 D CB 0.178 40.841 40.800 -0.227 0.000 0.974 480 D HN 0.229 nan 8.370 nan 0.000 0.469 481 Y N -0.724 119.561 120.300 -0.026 0.000 2.512 481 Y HA 0.462 5.012 4.550 0.000 0.000 0.348 481 Y C -0.590 175.267 175.900 -0.072 0.000 0.990 481 Y CA -1.297 56.794 58.100 -0.015 0.000 1.033 481 Y CB 2.153 40.613 38.460 -0.001 0.000 1.259 481 Y HN -0.272 nan 8.280 nan 0.000 0.461 482 L N 4.001 125.298 121.223 0.122 0.000 2.439 482 L HA 0.632 4.972 4.340 0.000 0.000 0.270 482 L C -1.397 175.518 176.870 0.075 0.000 0.972 482 L CA -0.690 54.142 54.840 -0.014 0.000 0.836 482 L CB 1.014 43.093 42.059 0.034 0.000 1.255 482 L HN 0.579 nan 8.230 nan 0.000 0.404 483 I N 3.101 123.698 120.570 0.044 0.000 2.638 483 I HA 0.370 4.540 4.170 0.000 0.000 0.286 483 I C 0.366 176.536 176.117 0.088 0.000 1.088 483 I CA -0.056 61.275 61.300 0.052 0.000 1.397 483 I CB 1.513 39.526 38.000 0.022 0.000 1.414 483 I HN 0.752 nan 8.210 nan 0.000 0.566 484 S N 5.774 121.471 115.700 -0.004 0.000 2.548 484 S HA 0.570 5.040 4.470 0.000 0.000 0.286 484 S C -2.249 172.212 174.600 -0.232 0.000 1.098 484 S CA -1.330 56.859 58.200 -0.017 0.000 0.930 484 S CB 2.039 65.259 63.200 0.033 0.000 1.070 484 S HN 0.337 nan 8.310 nan 0.000 0.480 485 P HA 0.256 nan 4.420 nan 0.000 0.252 485 P C -0.959 176.246 177.300 -0.159 0.000 1.211 485 P CA 0.262 63.231 63.100 -0.220 0.000 0.824 485 P CB -0.110 31.538 31.700 -0.086 0.000 1.077 486 N N -3.178 115.417 118.700 -0.174 0.000 2.815 486 N HA 0.240 4.981 4.740 0.000 0.000 0.253 486 N C 0.245 175.636 175.510 -0.198 0.000 1.202 486 N CA -0.859 52.080 53.050 -0.187 0.000 0.925 486 N CB 0.547 38.917 38.487 -0.195 0.000 1.622 486 N HN -0.449 nan 8.380 nan 0.000 0.497 487 R N 0.325 120.709 120.500 -0.194 0.000 2.139 487 R HA -0.169 4.171 4.340 0.000 0.000 0.243 487 R C 1.453 177.633 176.300 -0.199 0.000 1.145 487 R CA 1.748 57.737 56.100 -0.185 0.000 0.976 487 R CB -0.961 29.241 30.300 -0.164 0.000 0.866 487 R HN 0.737 nan 8.270 nan 0.000 0.449 488 Y N 0.134 120.229 120.300 -0.342 0.000 2.053 488 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 488 Y C 2.273 177.927 175.900 -0.411 0.000 1.159 488 Y CA 2.497 60.394 58.100 -0.337 0.000 1.125 488 Y CB -0.732 37.518 38.460 -0.349 0.000 0.969 488 Y HN 0.095 nan 8.280 nan 0.000 0.492 489 S N -0.443 115.054 115.700 -0.338 0.000 2.359 489 S HA -0.218 4.252 4.470 0.000 0.000 0.224 489 S C 1.927 175.908 174.600 -1.032 0.000 1.035 489 S CA 1.769 59.494 58.200 -0.793 0.000 1.018 489 S CB -0.749 62.046 63.200 -0.674 0.000 0.876 489 S HN 0.640 nan 8.310 nan 0.000 0.448 490 T N 1.576 115.762 114.554 -0.614 0.000 2.635 490 T HA -0.179 4.171 4.350 0.000 0.000 0.267 490 T C 1.775 176.270 174.700 -0.343 0.000 1.040 490 T CA 1.753 63.623 62.100 -0.383 0.000 1.156 490 T CB -0.443 68.306 68.868 -0.199 0.000 0.863 490 T HN 0.413 nan 8.240 nan 0.000 0.430 491 E N 0.247 120.234 120.200 -0.354 0.000 2.097 491 E HA -0.121 4.229 4.350 0.000 0.000 0.196 491 E C 2.008 178.382 176.600 -0.377 0.000 1.000 491 E CA 1.129 57.343 56.400 -0.309 0.000 0.804 491 E CB -0.251 29.265 29.700 -0.308 0.000 0.740 491 E HN 0.536 nan 8.360 nan 0.000 0.454 492 I N -0.486 119.731 120.570 -0.588 0.000 2.277 492 I HA -0.188 3.982 4.170 0.000 0.000 0.243 492 I C 1.635 177.463 176.117 -0.481 0.000 1.094 492 I CA 0.412 61.307 61.300 -0.676 0.000 1.393 492 I CB -0.243 37.090 38.000 -1.110 0.000 1.078 492 I HN 0.099 nan 8.210 nan 0.000 0.417 493 F N 1.286 120.926 119.950 -0.517 0.000 2.095 493 F HA -0.198 4.329 4.527 0.000 0.000 0.298 493 F C 2.679 178.294 175.800 -0.309 0.000 1.104 493 F CA 1.262 58.957 58.000 -0.508 0.000 1.232 493 F CB -1.288 37.592 39.000 -0.199 0.000 0.987 493 F HN 0.017 nan 8.300 nan 0.000 0.475 494 R N -0.165 120.322 120.500 -0.022 0.000 2.170 494 R HA -0.178 4.162 4.340 0.000 0.000 0.242 494 R C 2.402 178.629 176.300 -0.122 0.000 1.145 494 R CA 1.632 57.709 56.100 -0.038 0.000 0.984 494 R CB -0.219 30.046 30.300 -0.059 0.000 0.869 494 R HN 0.291 nan 8.270 nan 0.000 0.455 495 S N -1.269 114.297 115.700 -0.222 0.000 2.517 495 S HA 0.148 4.618 4.470 0.000 0.000 0.228 495 S C 1.875 176.175 174.600 -0.500 0.000 1.060 495 S CA 0.311 58.328 58.200 -0.305 0.000 0.937 495 S CB 0.024 63.076 63.200 -0.247 0.000 0.840 495 S HN 0.429 nan 8.310 nan 0.000 0.546 496 A N 0.119 122.638 122.820 -0.502 0.000 2.019 496 A HA 0.213 4.533 4.320 0.000 0.000 0.219 496 A C 1.499 178.673 177.584 -0.683 0.000 1.164 496 A CA 0.999 52.653 52.037 -0.639 0.000 0.644 496 A CB -0.680 17.933 19.000 -0.645 0.000 0.805 496 A HN 0.701 nan 8.150 nan 0.000 0.449 497 F N -3.883 115.809 119.950 -0.430 0.000 2.706 497 F HA 0.149 4.676 4.527 0.000 0.000 0.313 497 F C 0.076 175.969 175.800 0.155 0.000 1.096 497 F CA -0.698 57.195 58.000 -0.178 0.000 1.219 497 F CB 0.470 39.393 39.000 -0.128 0.000 1.051 497 F HN 0.334 nan 8.300 nan 0.000 0.568 498 W N 0.072 121.374 121.300 0.005 0.000 3.456 498 W HA -0.218 4.442 4.660 0.000 0.000 0.314 498 W C -0.064 176.440 176.519 -0.024 0.000 1.192 498 W CA -0.001 57.323 57.345 -0.035 0.000 0.654 498 W CB -2.007 27.409 29.460 -0.073 0.000 2.251 498 W HN -0.080 nan 8.180 nan 0.000 1.360 499 M N 0.499 120.200 119.600 0.168 0.000 2.255 499 M HA 0.165 4.645 4.480 0.000 0.000 0.336 499 M C 0.658 177.003 176.300 0.074 0.000 1.135 499 M CA 0.646 56.026 55.300 0.133 0.000 1.145 499 M CB 0.339 33.050 32.600 0.185 0.000 1.473 499 M HN -0.191 nan 8.290 nan 0.000 0.462 500 D N 1.353 121.785 120.400 0.052 0.000 2.232 500 D HA 0.119 4.759 4.640 0.000 0.000 0.242 500 D C 0.800 177.116 176.300 0.027 0.000 1.093 500 D CA -0.195 53.820 54.000 0.025 0.000 0.845 500 D CB 1.083 41.886 40.800 0.005 0.000 1.124 500 D HN 0.624 nan 8.370 nan 0.000 0.467 501 E N 2.062 122.271 120.200 0.016 0.000 2.233 501 E HA -0.263 4.087 4.350 0.000 0.000 0.199 501 E C 0.885 177.500 176.600 0.024 0.000 1.004 501 E CA 1.441 57.851 56.400 0.016 0.000 0.819 501 E CB 0.200 29.897 29.700 -0.004 0.000 0.738 501 E HN 0.472 nan 8.360 nan 0.000 0.478 502 E N -0.168 120.040 120.200 0.014 0.000 2.171 502 E HA -0.209 4.141 4.350 0.000 0.000 0.197 502 E C 2.017 178.634 176.600 0.027 0.000 0.997 502 E CA 1.018 57.426 56.400 0.015 0.000 0.810 502 E CB -0.077 29.619 29.700 -0.007 0.000 0.738 502 E HN 0.275 nan 8.360 nan 0.000 0.467 503 R N 0.074 120.584 120.500 0.017 0.000 2.300 503 R HA 0.189 4.529 4.340 0.000 0.000 0.199 503 R C 0.460 176.828 176.300 0.113 0.000 0.920 503 R CA -0.082 56.019 56.100 0.002 0.000 1.046 503 R CB 0.353 30.620 30.300 -0.055 0.000 0.984 503 R HN 0.071 nan 8.270 nan 0.000 0.493 504 I N 2.034 122.674 120.570 0.117 0.000 2.371 504 I HA 0.087 4.257 4.170 0.000 0.000 0.290 504 I C -0.131 176.067 176.117 0.134 0.000 1.028 504 I CA -0.202 61.182 61.300 0.140 0.000 1.345 504 I CB 1.135 39.209 38.000 0.123 0.000 1.407 504 I HN -0.076 nan 8.210 nan 0.000 0.501 505 L N 7.189 128.499 121.223 0.146 0.000 2.314 505 L HA 0.305 4.645 4.340 0.000 0.000 0.275 505 L C 0.410 177.282 176.870 0.004 0.000 1.068 505 L CA -0.296 54.609 54.840 0.109 0.000 0.894 505 L CB 0.056 42.231 42.059 0.194 0.000 1.275 505 L HN 0.580 nan 8.230 nan 0.000 0.432 506 E N 3.971 124.143 120.200 -0.047 0.000 1.896 506 E HA 0.002 4.353 4.350 0.000 0.000 0.276 506 E C 0.882 177.385 176.600 -0.161 0.000 1.171 506 E CA 0.074 56.411 56.400 -0.105 0.000 1.118 506 E CB 0.164 29.798 29.700 -0.110 0.000 1.077 506 E HN 0.664 nan 8.360 nan 0.000 0.452 507 I N -1.685 118.785 120.570 -0.167 0.000 4.225 507 I HA 0.389 4.559 4.170 0.000 0.000 0.327 507 I C 0.625 176.655 176.117 -0.144 0.000 1.422 507 I CA -0.391 60.789 61.300 -0.200 0.000 1.150 507 I CB 0.613 38.466 38.000 -0.246 0.000 1.192 507 I HN 0.327 nan 8.210 nan 0.000 0.440 508 G N 1.381 110.082 108.800 -0.165 0.000 2.758 508 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 508 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 508 G C -1.113 173.707 174.900 -0.133 0.000 1.389 508 G CA -0.656 44.360 45.100 -0.141 0.000 0.845 508 G HN 0.259 nan 8.290 nan 0.000 0.572 509 Y N 1.363 121.704 120.300 0.069 0.000 2.336 509 Y HA 0.408 4.958 4.550 0.000 0.000 0.335 509 Y C -0.740 175.191 175.900 0.051 0.000 1.046 509 Y CA -1.374 56.779 58.100 0.088 0.000 1.198 509 Y CB 1.437 39.969 38.460 0.120 0.000 1.182 509 Y HN 0.288 nan 8.280 nan 0.000 0.502 510 P HA -0.232 nan 4.420 nan 0.000 0.217 510 P C 1.081 178.377 177.300 -0.006 0.000 1.148 510 P CA 1.848 65.030 63.100 0.137 0.000 0.828 510 P CB 0.183 32.008 31.700 0.209 0.000 0.783 511 R N -1.264 119.247 120.500 0.019 0.000 2.237 511 R HA 0.027 4.367 4.340 0.000 0.000 0.219 511 R C 1.178 177.338 176.300 -0.233 0.000 1.080 511 R CA 1.245 57.206 56.100 -0.231 0.000 0.995 511 R CB -1.028 29.283 30.300 0.018 0.000 0.875 511 R HN 0.085 nan 8.270 nan 0.000 0.462 512 N N 0.587 119.277 118.700 -0.016 0.000 2.270 512 N HA -0.012 4.728 4.740 0.000 0.000 0.198 512 N C 0.023 175.542 175.510 0.016 0.000 1.117 512 N CA 0.249 53.333 53.050 0.058 0.000 0.845 512 N CB 0.296 38.885 38.487 0.170 0.000 0.980 512 N HN 0.216 nan 8.380 nan 0.000 0.486 513 D N 0.168 120.525 120.400 -0.071 0.000 2.092 513 D HA -0.135 4.505 4.640 0.000 0.000 0.193 513 D C 2.013 178.331 176.300 0.030 0.000 0.994 513 D CA 1.138 55.129 54.000 -0.015 0.000 0.828 513 D CB -0.123 40.675 40.800 -0.003 0.000 0.963 513 D HN 0.191 nan 8.370 nan 0.000 0.450 514 V N -0.619 119.303 119.914 0.014 0.000 2.720 514 V HA -0.134 3.986 4.120 0.000 0.000 0.256 514 V C 2.330 178.518 176.094 0.157 0.000 1.082 514 V CA 0.967 63.348 62.300 0.135 0.000 1.101 514 V CB -0.974 30.997 31.823 0.246 0.000 0.693 514 V HN 0.167 nan 8.190 nan 0.000 0.479 515 L N -0.449 120.853 121.223 0.131 0.000 2.362 515 L HA -0.048 4.292 4.340 0.000 0.000 0.219 515 L C 2.237 179.175 176.870 0.113 0.000 1.134 515 L CA 0.861 55.785 54.840 0.139 0.000 0.807 515 L CB -0.302 41.844 42.059 0.145 0.000 0.927 515 L HN 0.323 nan 8.230 nan 0.000 0.447 516 V N -1.574 118.402 119.914 0.103 0.000 2.854 516 V HA 0.012 4.132 4.120 0.000 0.000 0.236 516 V C 1.841 177.988 176.094 0.088 0.000 1.157 516 V CA 0.546 62.901 62.300 0.092 0.000 1.187 516 V CB -0.285 31.588 31.823 0.084 0.000 0.949 516 V HN 0.310 nan 8.190 nan 0.000 0.488 517 N N 1.213 119.967 118.700 0.090 0.000 2.289 517 N HA -0.081 4.659 4.740 0.000 0.000 0.184 517 N C 1.360 176.929 175.510 0.099 0.000 1.016 517 N CA 1.014 54.115 53.050 0.086 0.000 0.872 517 N CB -0.051 38.486 38.487 0.084 0.000 0.973 517 N HN 0.455 nan 8.380 nan 0.000 0.433 518 R N -0.777 119.803 120.500 0.133 0.000 2.566 518 R HA 0.347 4.687 4.340 0.000 0.000 0.388 518 R C 0.996 177.412 176.300 0.194 0.000 0.989 518 R CA 0.013 56.221 56.100 0.180 0.000 1.164 518 R CB 0.245 30.698 30.300 0.255 0.000 1.459 518 R HN 0.011 nan 8.270 nan 0.000 0.553 519 A N 1.515 124.419 122.820 0.139 0.000 2.125 519 A HA -0.111 4.209 4.320 0.000 0.000 0.219 519 A C 1.179 178.820 177.584 0.095 0.000 1.156 519 A CA 1.229 53.334 52.037 0.113 0.000 0.671 519 A CB -0.114 18.933 19.000 0.078 0.000 0.794 519 A HN 0.163 nan 8.150 nan 0.000 0.459 520 N N -0.465 118.294 118.700 0.097 0.000 2.197 520 N HA 0.045 4.785 4.740 0.000 0.000 0.228 520 N C -0.629 174.937 175.510 0.093 0.000 1.212 520 N CA -0.084 53.014 53.050 0.079 0.000 0.883 520 N CB 0.312 38.834 38.487 0.058 0.000 1.107 520 N HN 0.318 nan 8.380 nan 0.000 0.519 521 D N 1.854 122.334 120.400 0.133 0.000 2.498 521 D HA 0.026 4.666 4.640 0.000 0.000 0.229 521 D C 1.321 177.713 176.300 0.153 0.000 1.188 521 D CA 0.107 54.199 54.000 0.153 0.000 1.028 521 D CB 0.446 41.374 40.800 0.213 0.000 1.087 521 D HN -0.068 nan 8.370 nan 0.000 0.510 522 Q N 1.748 121.609 119.800 0.102 0.000 2.096 522 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 522 Q C 1.498 177.552 176.000 0.090 0.000 0.993 522 Q CA 1.296 57.147 55.803 0.080 0.000 0.862 522 Q CB -0.016 28.757 28.738 0.059 0.000 0.915 522 Q HN 0.694 nan 8.270 nan 0.000 0.416 523 E N -0.792 119.473 120.200 0.108 0.000 2.153 523 E HA -0.200 4.150 4.350 0.000 0.000 0.194 523 E C 1.801 178.500 176.600 0.165 0.000 0.988 523 E CA 0.786 57.254 56.400 0.113 0.000 0.811 523 E CB -0.070 29.691 29.700 0.102 0.000 0.746 523 E HN 0.348 nan 8.360 nan 0.000 0.466 524 Y N 0.943 121.276 120.300 0.056 0.000 2.263 524 Y HA -0.061 4.489 4.550 0.000 0.000 0.292 524 Y C 1.869 177.811 175.900 0.070 0.000 1.130 524 Y CA 0.940 59.079 58.100 0.065 0.000 1.179 524 Y CB -0.327 38.177 38.460 0.072 0.000 0.998 524 Y HN -0.007 nan 8.280 nan 0.000 0.532 525 L N -0.050 121.126 121.223 -0.078 0.000 2.083 525 L HA -0.226 4.114 4.340 0.000 0.000 0.209 525 L C 1.804 178.611 176.870 -0.104 0.000 1.083 525 L CA 1.660 56.399 54.840 -0.169 0.000 0.752 525 L CB -0.466 41.568 42.059 -0.042 0.000 0.899 525 L HN 0.152 nan 8.230 nan 0.000 0.433 526 D N -0.415 119.973 120.400 -0.019 0.000 2.224 526 D HA -0.136 4.504 4.640 0.000 0.000 0.205 526 D C 2.066 178.382 176.300 0.026 0.000 0.965 526 D CA 0.760 54.766 54.000 0.010 0.000 0.852 526 D CB 0.058 40.879 40.800 0.035 0.000 0.947 526 D HN 0.363 nan 8.370 nan 0.000 0.494 527 E N 0.209 120.433 120.200 0.041 0.000 2.106 527 E HA -0.094 4.256 4.350 0.000 0.000 0.192 527 E C 2.218 178.863 176.600 0.075 0.000 0.984 527 E CA 0.495 56.948 56.400 0.088 0.000 0.806 527 E CB 0.038 29.831 29.700 0.155 0.000 0.750 527 E HN 0.333 nan 8.360 nan 0.000 0.458 528 I N 0.692 121.237 120.570 -0.042 0.000 2.252 528 I HA -0.261 3.909 4.170 0.000 0.000 0.245 528 I C 2.456 178.562 176.117 -0.018 0.000 1.102 528 I CA 1.121 62.382 61.300 -0.064 0.000 1.385 528 I CB -0.288 37.596 38.000 -0.194 0.000 1.064 528 I HN 0.004 nan 8.210 nan 0.000 0.414 529 R N 0.543 121.029 120.500 -0.024 0.000 2.075 529 R HA -0.123 4.217 4.340 0.000 0.000 0.232 529 R C 2.360 178.680 176.300 0.033 0.000 1.126 529 R CA 2.038 58.133 56.100 -0.008 0.000 0.963 529 R CB -0.641 29.654 30.300 -0.008 0.000 0.858 529 R HN 0.495 nan 8.270 nan 0.000 0.435 530 T N -2.899 111.689 114.554 0.057 0.000 3.088 530 T HA -0.079 4.271 4.350 0.000 0.000 0.259 530 T C 1.546 176.303 174.700 0.096 0.000 1.122 530 T CA 0.766 62.903 62.100 0.062 0.000 1.095 530 T CB -0.160 68.737 68.868 0.048 0.000 0.930 530 T HN 0.403 nan 8.240 nan 0.000 0.508 531 H N 0.208 119.296 119.070 0.030 0.000 2.524 531 H HA 0.321 4.877 4.556 0.000 0.000 0.282 531 H C 1.482 176.839 175.328 0.049 0.000 1.016 531 H CA 0.693 56.775 56.048 0.057 0.000 1.270 531 H CB -0.062 29.761 29.762 0.102 0.000 1.394 531 H HN 0.320 nan 8.280 nan 0.000 0.568 532 L N 0.193 121.527 121.223 0.184 0.000 2.857 532 L HA 0.117 4.457 4.340 0.000 0.000 0.249 532 L C 0.032 176.923 176.870 0.034 0.000 1.172 532 L CA -0.173 54.724 54.840 0.094 0.000 0.980 532 L CB 0.261 42.315 42.059 -0.008 0.000 1.299 532 L HN 0.309 nan 8.230 nan 0.000 0.535 533 N N 1.262 119.982 118.700 0.032 0.000 2.716 533 N HA -0.185 4.555 4.740 0.000 0.000 0.250 533 N C -0.357 175.163 175.510 0.017 0.000 1.033 533 N CA 0.929 53.990 53.050 0.019 0.000 0.727 533 N CB -1.333 37.162 38.487 0.012 0.000 0.950 533 N HN 0.337 nan 8.380 nan 0.000 0.541 534 L N 0.225 121.457 121.223 0.015 0.000 2.375 534 L HA 0.429 4.769 4.340 0.000 0.000 0.271 534 L C -1.286 175.598 176.870 0.024 0.000 1.107 534 L CA -1.643 53.205 54.840 0.014 0.000 0.806 534 L CB 0.207 42.268 42.059 0.002 0.000 1.146 534 L HN -0.139 nan 8.230 nan 0.000 0.447 535 P HA 0.027 nan 4.420 nan 0.000 0.269 535 P C 0.046 177.361 177.300 0.026 0.000 1.211 535 P CA 0.044 63.165 63.100 0.036 0.000 0.781 535 P CB 0.590 32.322 31.700 0.053 0.000 0.877 536 S N -0.134 115.579 115.700 0.021 0.000 2.483 536 S HA -0.053 4.417 4.470 0.000 0.000 0.221 536 S C 0.907 175.513 174.600 0.011 0.000 1.030 536 S CA 0.581 58.791 58.200 0.016 0.000 0.925 536 S CB -0.212 62.996 63.200 0.014 0.000 0.795 536 S HN 0.652 nan 8.310 nan 0.000 0.511 537 D N 1.140 121.545 120.400 0.007 0.000 2.340 537 D HA 0.135 4.775 4.640 0.000 0.000 0.217 537 D C 0.041 176.329 176.300 -0.019 0.000 1.081 537 D CA 0.107 54.103 54.000 -0.006 0.000 0.842 537 D CB 0.136 40.931 40.800 -0.009 0.000 0.934 537 D HN 0.195 nan 8.370 nan 0.000 0.511 538 K N 0.453 120.852 120.400 -0.003 0.000 2.378 538 K HA 0.354 4.674 4.320 0.000 0.000 0.252 538 K C -0.094 176.518 176.600 0.021 0.000 0.931 538 K CA -0.727 55.554 56.287 -0.009 0.000 0.794 538 K CB 2.735 35.258 32.500 0.038 0.000 1.181 538 K HN -0.196 nan 8.250 nan 0.000 0.425 539 K N 0.886 121.290 120.400 0.006 0.000 2.120 539 K HA 0.395 4.715 4.320 0.000 0.000 0.245 539 K C -0.424 176.330 176.600 0.258 0.000 1.024 539 K CA -0.683 55.679 56.287 0.125 0.000 0.906 539 K CB 0.936 33.523 32.500 0.144 0.000 1.051 539 K HN 0.156 nan 8.250 nan 0.000 0.491 540 V N 2.564 122.607 119.914 0.214 0.000 2.444 540 V HA 0.339 4.459 4.120 0.000 0.000 0.294 540 V C -0.276 175.853 176.094 0.058 0.000 1.022 540 V CA -0.743 61.630 62.300 0.122 0.000 0.850 540 V CB 1.267 33.123 31.823 0.055 0.000 0.992 540 V HN 0.576 nan 8.190 nan 0.000 0.426 541 I N 5.243 125.788 120.570 -0.042 0.000 2.336 541 I HA 0.440 4.610 4.170 0.000 0.000 0.292 541 I C 0.014 176.061 176.117 -0.116 0.000 0.991 541 I CA -0.087 61.127 61.300 -0.143 0.000 1.227 541 I CB 1.422 39.248 38.000 -0.291 0.000 1.366 541 I HN 0.576 nan 8.210 nan 0.000 0.466 542 M N 7.310 126.852 119.600 -0.097 0.000 2.300 542 M HA 0.353 4.833 4.480 0.000 0.000 0.348 542 M C -1.850 174.440 176.300 -0.016 0.000 1.151 542 M CA -0.594 54.662 55.300 -0.072 0.000 1.046 542 M CB 1.468 34.027 32.600 -0.068 0.000 1.647 542 M HN 0.519 nan 8.290 nan 0.000 0.451 543 Y N 3.779 123.991 120.300 -0.147 0.000 2.326 543 Y HA 0.671 5.221 4.550 0.000 0.000 0.331 543 Y C -1.484 174.371 175.900 -0.075 0.000 0.962 543 Y CA -1.274 56.753 58.100 -0.122 0.000 1.167 543 Y CB 1.514 39.895 38.460 -0.132 0.000 1.148 543 Y HN 0.694 nan 8.280 nan 0.000 0.463 544 A N 8.721 131.316 122.820 -0.375 0.000 2.943 544 A HA 0.584 4.904 4.320 0.000 0.000 0.327 544 A C -3.106 174.249 177.584 -0.382 0.000 1.141 544 A CA -1.513 50.311 52.037 -0.356 0.000 0.773 544 A CB 0.070 18.998 19.000 -0.120 0.000 1.143 544 A HN 0.480 nan 8.150 nan 0.000 0.463 545 P HA 0.371 nan 4.420 nan 0.000 0.276 545 P C 0.661 177.875 177.300 -0.144 0.000 1.244 545 P CA 0.045 62.943 63.100 -0.337 0.000 0.801 545 P CB 0.877 32.383 31.700 -0.325 0.000 1.006 546 T N -2.078 112.434 114.554 -0.070 0.000 2.770 546 T HA 0.152 4.502 4.350 0.000 0.000 0.281 546 T C -0.225 174.567 174.700 0.153 0.000 0.981 546 T CA -0.860 61.284 62.100 0.073 0.000 0.955 546 T CB 0.446 69.394 68.868 0.133 0.000 1.060 546 T HN 0.416 nan 8.240 nan 0.000 0.531 547 W N 1.148 122.487 121.300 0.066 0.000 2.216 547 W HA 0.379 5.039 4.660 0.000 0.000 0.326 547 W C -0.494 176.104 176.519 0.131 0.000 1.319 547 W CA -0.678 56.719 57.345 0.087 0.000 1.213 547 W CB 0.476 29.990 29.460 0.089 0.000 1.171 547 W HN 0.645 nan 8.180 nan 0.000 0.557 548 R N 4.219 124.149 120.500 -0.950 0.000 2.439 548 R HA 0.094 4.434 4.340 0.000 0.000 0.310 548 R C 0.644 176.274 176.300 -1.116 0.000 0.955 548 R CA -0.498 55.171 56.100 -0.720 0.000 0.853 548 R CB 1.452 31.565 30.300 -0.312 0.000 1.171 548 R HN 0.452 nan 8.270 nan 0.000 0.449 549 D N 0.989 121.077 120.400 -0.519 0.000 2.097 549 D HA -0.230 4.410 4.640 0.000 0.000 0.195 549 D C 1.247 177.498 176.300 -0.082 0.000 0.989 549 D CA 1.269 55.189 54.000 -0.134 0.000 0.827 549 D CB 0.068 40.920 40.800 0.086 0.000 0.966 549 D HN 0.584 nan 8.370 nan 0.000 0.456 550 D N 1.094 121.450 120.400 -0.073 0.000 2.192 550 D HA -0.249 4.391 4.640 0.000 0.000 0.189 550 D C 1.262 177.555 176.300 -0.012 0.000 1.007 550 D CA 1.312 55.302 54.000 -0.016 0.000 0.859 550 D CB -0.172 40.628 40.800 0.001 0.000 0.936 550 D HN 0.319 nan 8.370 nan 0.000 0.447 551 E N -1.296 118.850 120.200 -0.091 0.000 2.526 551 E HA -0.042 4.308 4.350 0.000 0.000 0.198 551 E C -0.027 176.565 176.600 -0.013 0.000 1.091 551 E CA -0.367 55.994 56.400 -0.066 0.000 0.880 551 E CB -0.248 29.386 29.700 -0.111 0.000 0.873 551 E HN 0.353 nan 8.360 nan 0.000 0.527 552 F N 1.897 121.804 119.950 -0.071 0.000 2.411 552 F HA 0.213 4.740 4.527 0.000 0.000 0.355 552 F C -0.212 175.591 175.800 0.006 0.000 1.117 552 F CA -0.777 57.239 58.000 0.026 0.000 1.139 552 F CB 0.702 39.796 39.000 0.156 0.000 1.120 552 F HN -0.290 nan 8.300 nan 0.000 0.493 553 V N 1.295 120.941 119.914 -0.446 0.000 3.000 553 V HA 0.545 4.665 4.120 0.000 0.000 0.300 553 V C -0.303 175.508 176.094 -0.471 0.000 1.251 553 V CA -1.221 60.912 62.300 -0.279 0.000 0.972 553 V CB 1.037 32.770 31.823 -0.151 0.000 1.065 553 V HN 0.788 nan 8.190 nan 0.000 0.431 554 S N 2.442 117.978 115.700 -0.273 0.000 3.990 554 S HA -0.139 4.331 4.470 0.000 0.000 0.346 554 S C 0.679 175.147 174.600 -0.219 0.000 1.030 554 S CA 0.884 58.936 58.200 -0.245 0.000 1.011 554 S CB -1.528 61.399 63.200 -0.455 0.000 0.863 554 S HN 1.453 nan 8.310 nan 0.000 0.485 555 K N -1.676 118.665 120.400 -0.099 0.000 3.584 555 K HA -0.221 4.099 4.320 0.000 0.000 0.300 555 K C 0.673 177.267 176.600 -0.010 0.000 1.285 555 K CA 1.180 57.489 56.287 0.037 0.000 1.008 555 K CB -1.877 30.661 32.500 0.062 0.000 1.271 555 K HN 1.869 nan 8.250 nan 0.000 0.447 556 G N 0.922 109.511 108.800 -0.352 0.000 2.289 556 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 556 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 556 G C 0.486 175.325 174.900 -0.102 0.000 1.089 556 G CA 0.725 45.652 45.100 -0.288 0.000 0.939 556 G HN 0.174 nan 8.290 nan 0.000 0.499 557 K N -0.995 119.342 120.400 -0.104 0.000 2.306 557 K HA 0.189 4.510 4.320 0.000 0.000 0.200 557 K C 0.577 177.278 176.600 0.169 0.000 1.083 557 K CA 1.285 57.618 56.287 0.077 0.000 0.959 557 K CB 0.548 33.172 32.500 0.208 0.000 0.994 557 K HN 0.907 nan 8.250 nan 0.000 0.492 558 Y N 1.386 121.660 120.300 -0.044 0.000 2.541 558 Y HA 0.370 4.920 4.550 0.000 0.000 0.350 558 Y C -0.385 175.505 175.900 -0.016 0.000 1.075 558 Y CA -2.562 55.525 58.100 -0.021 0.000 1.302 558 Y CB -0.430 38.027 38.460 -0.005 0.000 1.094 558 Y HN -0.237 nan 8.280 nan 0.000 0.579 559 L N -0.501 120.685 121.223 -0.062 0.000 2.476 559 L HA 0.457 4.797 4.340 0.000 0.000 0.264 559 L C -0.178 176.726 176.870 0.057 0.000 1.224 559 L CA -0.930 53.870 54.840 -0.067 0.000 0.821 559 L CB -0.093 41.942 42.059 -0.040 0.000 1.101 559 L HN 0.571 nan 8.230 nan 0.000 0.488 560 F N 1.712 121.624 119.950 -0.063 0.000 2.443 560 F HA 0.294 4.821 4.527 0.000 0.000 0.353 560 F C 0.910 176.704 175.800 -0.010 0.000 1.101 560 F CA -0.505 57.485 58.000 -0.016 0.000 1.226 560 F CB 0.328 39.313 39.000 -0.026 0.000 1.140 560 F HN 0.849 nan 8.300 nan 0.000 0.557 561 E N 5.279 125.070 120.200 -0.681 0.000 2.565 561 E HA -0.042 4.308 4.350 0.000 0.000 0.268 561 E C -0.488 175.929 176.600 -0.305 0.000 1.000 561 E CA -0.282 55.834 56.400 -0.474 0.000 0.964 561 E CB 0.165 29.533 29.700 -0.553 0.000 0.955 561 E HN 0.611 nan 8.360 nan 0.000 0.459 562 L N 1.984 123.117 121.223 -0.149 0.000 2.529 562 L HA -0.070 4.270 4.340 0.000 0.000 0.287 562 L C 1.408 178.230 176.870 -0.080 0.000 1.241 562 L CA -0.215 54.586 54.840 -0.065 0.000 0.857 562 L CB -0.107 41.954 42.059 0.003 0.000 1.113 562 L HN 0.568 nan 8.230 nan 0.000 0.504 563 K N 1.804 122.140 120.400 -0.106 0.000 2.281 563 K HA -0.093 4.228 4.320 0.000 0.000 0.203 563 K C 1.620 178.218 176.600 -0.004 0.000 1.046 563 K CA 1.056 57.282 56.287 -0.102 0.000 0.938 563 K CB -0.217 31.965 32.500 -0.529 0.000 0.737 563 K HN 0.536 nan 8.250 nan 0.000 0.458 564 I N 0.315 120.872 120.570 -0.022 0.000 2.756 564 I HA -0.192 3.978 4.170 0.000 0.000 0.262 564 I C -0.418 175.448 176.117 -0.418 0.000 1.225 564 I CA 0.442 61.537 61.300 -0.342 0.000 1.472 564 I CB 0.133 37.825 38.000 -0.513 0.000 1.094 564 I HN 0.340 nan 8.210 nan 0.000 0.454 565 D N 0.581 120.831 120.400 -0.250 0.000 4.465 565 D HA -0.189 4.451 4.640 0.000 0.000 0.244 565 D C 0.727 176.919 176.300 -0.180 0.000 1.062 565 D CA 0.286 54.179 54.000 -0.177 0.000 1.227 565 D CB -0.732 39.986 40.800 -0.137 0.000 0.829 565 D HN 0.212 nan 8.370 nan 0.000 0.402 566 L N 2.185 123.291 121.223 -0.195 0.000 2.017 566 L HA -0.162 4.178 4.340 0.000 0.000 0.208 566 L C 2.225 179.044 176.870 -0.086 0.000 1.073 566 L CA 1.202 55.878 54.840 -0.274 0.000 0.745 566 L CB -0.281 41.373 42.059 -0.675 0.000 0.894 566 L HN 0.398 nan 8.230 nan 0.000 0.432 567 D N 0.074 120.513 120.400 0.065 0.000 2.157 567 D HA -0.257 4.383 4.640 0.000 0.000 0.191 567 D C 1.848 178.235 176.300 0.145 0.000 1.004 567 D CA 1.715 55.843 54.000 0.213 0.000 0.854 567 D CB -0.174 40.730 40.800 0.174 0.000 0.936 567 D HN 0.268 nan 8.370 nan 0.000 0.446 568 N N 0.079 118.831 118.700 0.086 0.000 2.080 568 N HA -0.075 4.665 4.740 0.000 0.000 0.189 568 N C 2.071 177.590 175.510 0.014 0.000 1.036 568 N CA 0.774 53.867 53.050 0.072 0.000 0.846 568 N CB -0.373 38.206 38.487 0.153 0.000 1.015 568 N HN 0.126 nan 8.380 nan 0.000 0.423 569 L N -0.599 120.617 121.223 -0.012 0.000 2.081 569 L HA -0.233 4.108 4.340 0.000 0.000 0.212 569 L C 2.075 178.966 176.870 0.035 0.000 1.080 569 L CA 1.204 56.060 54.840 0.027 0.000 0.754 569 L CB -0.690 41.406 42.059 0.062 0.000 0.893 569 L HN 0.306 nan 8.230 nan 0.000 0.433 570 Y N 1.280 121.430 120.300 -0.250 0.000 2.049 570 Y HA -0.295 4.255 4.550 0.000 0.000 0.277 570 Y C 2.647 178.316 175.900 -0.385 0.000 1.143 570 Y CA 1.552 59.253 58.100 -0.665 0.000 1.115 570 Y CB -0.471 37.804 38.460 -0.307 0.000 0.975 570 Y HN 0.004 nan 8.280 nan 0.000 0.487 571 K N -0.366 119.926 120.400 -0.181 0.000 2.034 571 K HA -0.228 4.093 4.320 0.000 0.000 0.214 571 K C 1.983 178.486 176.600 -0.162 0.000 1.051 571 K CA 1.911 58.076 56.287 -0.203 0.000 0.931 571 K CB -0.124 32.318 32.500 -0.096 0.000 0.715 571 K HN 0.308 nan 8.250 nan 0.000 0.446 572 E N 0.314 120.455 120.200 -0.098 0.000 2.028 572 E HA -0.104 4.246 4.350 0.000 0.000 0.190 572 E C 1.827 178.407 176.600 -0.033 0.000 0.984 572 E CA 1.203 57.567 56.400 -0.061 0.000 0.800 572 E CB 0.087 29.758 29.700 -0.049 0.000 0.758 572 E HN 0.312 nan 8.360 nan 0.000 0.448 573 L N -0.720 120.501 121.223 -0.003 0.000 2.906 573 L HA 0.334 4.674 4.340 0.000 0.000 0.255 573 L C 1.941 178.884 176.870 0.121 0.000 1.166 573 L CA 0.135 55.072 54.840 0.161 0.000 0.977 573 L CB 0.376 42.624 42.059 0.315 0.000 1.313 573 L HN 0.028 nan 8.230 nan 0.000 0.549 574 G N 0.199 108.897 108.800 -0.171 0.000 2.462 574 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 574 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 574 G C 1.001 175.851 174.900 -0.084 0.000 1.121 574 G CA 0.848 45.778 45.100 -0.283 0.000 0.758 574 G HN 0.261 nan 8.290 nan 0.000 0.559 575 D N 0.516 120.859 120.400 -0.095 0.000 2.137 575 D HA -0.007 4.634 4.640 0.000 0.000 0.202 575 D C 1.777 178.029 176.300 -0.081 0.000 0.970 575 D CA 0.848 54.798 54.000 -0.083 0.000 0.837 575 D CB -0.008 40.734 40.800 -0.096 0.000 0.981 575 D HN 0.231 nan 8.370 nan 0.000 0.475 576 D N -1.484 118.837 120.400 -0.132 0.000 2.388 576 D HA 0.025 4.665 4.640 0.000 0.000 0.208 576 D C 0.054 176.104 176.300 -0.417 0.000 1.035 576 D CA 0.290 54.086 54.000 -0.342 0.000 0.875 576 D CB 0.735 41.190 40.800 -0.575 0.000 0.984 576 D HN 0.218 nan 8.370 nan 0.000 0.508 577 Y N -0.285 120.082 120.300 0.112 0.000 2.630 577 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 577 Y C -0.116 175.934 175.900 0.250 0.000 1.051 577 Y CA -1.140 57.045 58.100 0.142 0.000 1.121 577 Y CB 1.966 40.497 38.460 0.117 0.000 1.299 577 Y HN -0.388 nan 8.280 nan 0.000 0.498 578 V N 3.067 123.159 119.914 0.296 0.000 2.876 578 V HA 0.594 4.714 4.120 0.000 0.000 0.312 578 V C -1.359 174.633 176.094 -0.170 0.000 1.085 578 V CA -1.012 61.319 62.300 0.051 0.000 0.945 578 V CB 2.054 33.902 31.823 0.042 0.000 1.017 578 V HN 0.704 nan 8.190 nan 0.000 0.428 579 I N 6.291 126.547 120.570 -0.523 0.000 2.378 579 I HA 0.501 4.671 4.170 0.000 0.000 0.291 579 I C -1.066 174.870 176.117 -0.302 0.000 0.992 579 I CA -0.725 60.326 61.300 -0.414 0.000 1.154 579 I CB 1.311 38.987 38.000 -0.540 0.000 1.315 579 I HN 0.581 nan 8.210 nan 0.000 0.448 580 L N 8.247 129.361 121.223 -0.182 0.000 2.283 580 L HA 0.331 4.671 4.340 0.000 0.000 0.287 580 L C -0.508 176.304 176.870 -0.096 0.000 1.073 580 L CA -0.479 54.278 54.840 -0.140 0.000 0.822 580 L CB 0.696 42.680 42.059 -0.125 0.000 1.186 580 L HN 0.529 nan 8.230 nan 0.000 0.436 581 L N 5.169 126.338 121.223 -0.091 0.000 2.268 581 L HA 0.359 4.699 4.340 0.000 0.000 0.289 581 L C 0.401 177.234 176.870 -0.062 0.000 1.064 581 L CA -0.195 54.618 54.840 -0.045 0.000 0.824 581 L CB 0.584 42.619 42.059 -0.039 0.000 1.202 581 L HN 0.585 nan 8.230 nan 0.000 0.433 582 R N 4.890 125.337 120.500 -0.088 0.000 2.278 582 R HA 0.483 4.823 4.340 0.000 0.000 0.322 582 R C -0.496 175.747 176.300 -0.094 0.000 1.058 582 R CA -0.448 55.604 56.100 -0.080 0.000 0.991 582 R CB 0.566 30.815 30.300 -0.084 0.000 1.140 582 R HN 0.459 nan 8.270 nan 0.000 0.518 583 M N 1.910 121.483 119.600 -0.045 0.000 2.823 583 M HA 0.530 5.010 4.480 0.000 0.000 0.282 583 M C 0.294 176.619 176.300 0.042 0.000 1.177 583 M CA -1.204 54.088 55.300 -0.013 0.000 0.871 583 M CB 0.673 33.282 32.600 0.015 0.000 1.595 583 M HN 0.547 nan 8.290 nan 0.000 0.524 584 A N 0.080 122.968 122.820 0.113 0.000 2.371 584 A HA 0.264 4.584 4.320 0.000 0.000 0.257 584 A C 0.667 178.281 177.584 0.051 0.000 1.089 584 A CA -0.376 51.730 52.037 0.115 0.000 0.794 584 A CB -0.354 18.783 19.000 0.227 0.000 1.029 584 A HN 0.916 nan 8.150 nan 0.000 0.488 585 Y N 1.071 121.332 120.300 -0.066 0.000 2.446 585 Y HA -0.185 4.366 4.550 0.000 0.000 0.287 585 Y C 1.111 176.996 175.900 -0.025 0.000 1.159 585 Y CA 1.778 59.846 58.100 -0.054 0.000 1.297 585 Y CB -0.334 38.075 38.460 -0.084 0.000 0.974 585 Y HN 0.415 nan 8.280 nan 0.000 0.557 586 L N -0.308 120.500 121.223 -0.692 0.000 2.200 586 L HA 0.014 4.354 4.340 0.000 0.000 0.200 586 L C 2.368 179.171 176.870 -0.112 0.000 1.072 586 L CA 0.465 54.959 54.840 -0.577 0.000 0.787 586 L CB -0.178 41.538 42.059 -0.572 0.000 0.957 586 L HN 0.253 nan 8.230 nan 0.000 0.459 587 I N -0.827 119.780 120.570 0.062 0.000 2.614 587 I HA -0.261 3.909 4.170 0.000 0.000 0.258 587 I C 2.675 178.814 176.117 0.037 0.000 1.189 587 I CA 0.838 62.201 61.300 0.106 0.000 1.462 587 I CB -0.105 37.998 38.000 0.171 0.000 1.092 587 I HN 0.250 nan 8.210 nan 0.000 0.442 588 S N 2.561 118.269 115.700 0.014 0.000 2.338 588 S HA -0.169 4.302 4.470 0.000 0.000 0.218 588 S C 1.380 175.989 174.600 0.014 0.000 1.032 588 S CA 1.851 60.061 58.200 0.016 0.000 0.999 588 S CB -0.379 62.838 63.200 0.028 0.000 0.905 588 S HN 0.624 nan 8.310 nan 0.000 0.439 589 N N 1.035 119.738 118.700 0.006 0.000 2.416 589 N HA 0.366 5.106 4.740 0.000 0.000 0.215 589 N C 0.248 175.767 175.510 0.013 0.000 1.208 589 N CA 0.600 53.660 53.050 0.017 0.000 0.834 589 N CB 0.210 38.716 38.487 0.030 0.000 1.072 589 N HN 0.370 nan 8.380 nan 0.000 0.472 590 A N -0.437 122.390 122.820 0.011 0.000 2.312 590 A HA 0.319 4.639 4.320 0.000 0.000 0.215 590 A C 0.432 178.032 177.584 0.026 0.000 1.256 590 A CA -0.381 51.666 52.037 0.017 0.000 0.966 590 A CB 0.277 19.276 19.000 -0.002 0.000 1.053 590 A HN 0.288 nan 8.150 nan 0.000 0.510 591 L N 1.451 122.687 121.223 0.022 0.000 2.416 591 L HA 0.203 4.543 4.340 0.000 0.000 0.272 591 L C -0.722 176.168 176.870 0.032 0.000 1.161 591 L CA -0.205 54.650 54.840 0.024 0.000 0.845 591 L CB 0.827 42.896 42.059 0.017 0.000 1.119 591 L HN 0.155 nan 8.230 nan 0.000 0.464 592 D N 4.106 124.531 120.400 0.041 0.000 2.460 592 D HA 0.228 4.868 4.640 0.000 0.000 0.232 592 D C 0.267 176.615 176.300 0.081 0.000 1.079 592 D CA -0.263 53.763 54.000 0.044 0.000 0.864 592 D CB 0.995 41.813 40.800 0.031 0.000 1.048 592 D HN 0.317 nan 8.370 nan 0.000 0.523 593 L N 1.994 123.268 121.223 0.085 0.000 2.728 593 L HA 0.192 4.532 4.340 0.000 0.000 0.235 593 L C 0.817 177.723 176.870 0.059 0.000 1.197 593 L CA -0.263 54.678 54.840 0.169 0.000 0.992 593 L CB -0.179 41.953 42.059 0.121 0.000 1.263 593 L HN 0.223 nan 8.230 nan 0.000 0.484 594 S N 1.011 116.697 115.700 -0.024 0.000 2.737 594 S HA 0.172 4.642 4.470 0.000 0.000 0.315 594 S C 1.298 175.744 174.600 -0.258 0.000 1.236 594 S CA 0.988 59.129 58.200 -0.099 0.000 1.093 594 S CB 0.045 63.193 63.200 -0.087 0.000 0.832 594 S HN 0.788 nan 8.310 nan 0.000 0.507 595 G N 3.872 112.536 108.800 -0.226 0.000 2.147 595 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 595 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 595 G C -0.019 174.551 174.900 -0.550 0.000 1.005 595 G CA 0.279 45.183 45.100 -0.326 0.000 0.713 595 G HN 0.762 nan 8.290 nan 0.000 0.515 596 Y N 0.590 120.800 120.300 -0.151 0.000 2.707 596 Y HA 0.255 4.805 4.550 0.000 0.000 0.249 596 Y C 0.895 176.746 175.900 -0.081 0.000 1.166 596 Y CA -0.773 57.187 58.100 -0.233 0.000 1.184 596 Y CB 0.288 38.646 38.460 -0.171 0.000 1.240 596 Y HN 0.424 nan 8.280 nan 0.000 0.547 597 E N 1.131 121.365 120.200 0.057 0.000 2.558 597 E HA -0.083 4.267 4.350 0.000 0.000 0.255 597 E C 0.119 176.783 176.600 0.107 0.000 0.968 597 E CA 0.364 56.802 56.400 0.064 0.000 0.939 597 E CB 0.318 30.038 29.700 0.034 0.000 0.921 597 E HN 0.340 nan 8.360 nan 0.000 0.477 598 N N 0.701 119.459 118.700 0.097 0.000 2.948 598 N HA -0.230 4.510 4.740 0.000 0.000 0.239 598 N C -0.164 175.474 175.510 0.213 0.000 0.954 598 N CA 1.422 54.545 53.050 0.121 0.000 0.941 598 N CB -1.147 37.410 38.487 0.117 0.000 1.101 598 N HN 0.603 nan 8.380 nan 0.000 0.579 599 F N 0.017 119.989 119.950 0.037 0.000 2.347 599 F HA 0.512 5.039 4.527 0.000 0.000 0.266 599 F C 0.364 176.147 175.800 -0.030 0.000 0.884 599 F CA 1.001 59.023 58.000 0.036 0.000 1.123 599 F CB -0.202 38.833 39.000 0.058 0.000 1.098 599 F HN -0.014 nan 8.300 nan 0.000 0.803 600 A N 2.922 125.572 122.820 -0.283 0.000 2.294 600 A HA 0.562 4.882 4.320 0.000 0.000 0.316 600 A C -0.759 176.719 177.584 -0.177 0.000 1.359 600 A CA -0.405 51.393 52.037 -0.399 0.000 0.956 600 A CB -0.740 18.053 19.000 -0.345 0.000 1.155 600 A HN 0.234 nan 8.150 nan 0.000 0.544 601 I N 2.829 123.290 120.570 -0.182 0.000 2.307 601 I HA 0.148 4.318 4.170 0.000 0.000 0.289 601 I C -0.093 175.973 176.117 -0.085 0.000 1.021 601 I CA -0.474 60.767 61.300 -0.098 0.000 1.224 601 I CB 1.025 38.970 38.000 -0.092 0.000 1.376 601 I HN 0.561 nan 8.210 nan 0.000 0.470 602 D N 5.668 126.040 120.400 -0.047 0.000 2.458 602 D HA 0.035 4.675 4.640 0.000 0.000 0.243 602 D C 0.126 176.415 176.300 -0.019 0.000 1.146 602 D CA 0.545 54.528 54.000 -0.028 0.000 0.877 602 D CB 1.606 42.404 40.800 -0.003 0.000 1.176 602 D HN 0.322 nan 8.370 nan 0.000 0.461 603 V N 3.201 123.102 119.914 -0.020 0.000 3.265 603 V HA 0.013 4.133 4.120 0.000 0.000 0.346 603 V C 1.273 177.383 176.094 0.027 0.000 1.447 603 V CA 0.055 62.348 62.300 -0.012 0.000 1.179 603 V CB 0.130 31.895 31.823 -0.097 0.000 1.103 603 V HN 0.564 nan 8.190 nan 0.000 0.530 604 S N 1.149 116.867 115.700 0.030 0.000 2.402 604 S HA -0.029 4.442 4.470 0.000 0.000 0.229 604 S C 1.451 176.089 174.600 0.062 0.000 1.021 604 S CA 1.315 59.536 58.200 0.035 0.000 0.974 604 S CB -0.131 63.089 63.200 0.034 0.000 0.800 604 S HN 0.702 nan 8.310 nan 0.000 0.484 605 N N 0.365 119.115 118.700 0.085 0.000 2.270 605 N HA 0.111 4.851 4.740 0.000 0.000 0.198 605 N C -0.413 175.159 175.510 0.103 0.000 1.117 605 N CA -0.051 53.048 53.050 0.082 0.000 0.845 605 N CB 0.005 38.534 38.487 0.071 0.000 0.980 605 N HN 0.454 nan 8.380 nan 0.000 0.486 606 Y N 3.509 123.809 120.300 -0.001 0.000 2.605 606 Y HA -0.058 4.492 4.550 0.000 0.000 0.336 606 Y C 1.772 177.669 175.900 -0.006 0.000 1.111 606 Y CA -0.376 57.722 58.100 -0.004 0.000 1.422 606 Y CB 0.437 38.879 38.460 -0.030 0.000 1.193 606 Y HN 0.117 nan 8.280 nan 0.000 0.526 607 N N 2.827 121.303 118.700 -0.374 0.000 2.223 607 N HA -0.191 4.549 4.740 0.000 0.000 0.185 607 N C -0.259 175.169 175.510 -0.138 0.000 1.016 607 N CA 1.196 54.128 53.050 -0.198 0.000 0.863 607 N CB -0.129 38.267 38.487 -0.151 0.000 0.983 607 N HN 0.611 nan 8.380 nan 0.000 0.429 608 D N 0.768 121.012 120.400 -0.261 0.000 2.472 608 D HA 0.124 4.764 4.640 0.000 0.000 0.234 608 D C 0.669 177.058 176.300 0.147 0.000 1.088 608 D CA -0.476 53.527 54.000 0.005 0.000 0.882 608 D CB 1.772 42.600 40.800 0.046 0.000 1.037 608 D HN -0.147 nan 8.370 nan 0.000 0.520 609 V N 3.536 123.483 119.914 0.054 0.000 2.469 609 V HA -0.212 3.908 4.120 0.000 0.000 0.251 609 V C 1.887 177.779 176.094 -0.338 0.000 1.064 609 V CA 2.049 64.252 62.300 -0.160 0.000 1.066 609 V CB -0.010 31.675 31.823 -0.230 0.000 0.667 609 V HN 0.481 nan 8.190 nan 0.000 0.461 610 S N -0.456 115.215 115.700 -0.048 0.000 2.402 610 S HA -0.167 4.303 4.470 0.000 0.000 0.229 610 S C 1.713 176.394 174.600 0.135 0.000 1.021 610 S CA 1.481 59.736 58.200 0.092 0.000 0.974 610 S CB -0.233 63.067 63.200 0.166 0.000 0.800 610 S HN 0.747 nan 8.310 nan 0.000 0.484 611 E N 1.075 121.369 120.200 0.157 0.000 2.110 611 E HA -0.065 4.285 4.350 0.000 0.000 0.193 611 E C 1.887 178.502 176.600 0.025 0.000 0.988 611 E CA 0.787 57.272 56.400 0.141 0.000 0.804 611 E CB -0.261 29.582 29.700 0.238 0.000 0.745 611 E HN 0.436 nan 8.360 nan 0.000 0.458 612 L N -0.026 121.159 121.223 -0.062 0.000 2.093 612 L HA -0.152 4.188 4.340 0.000 0.000 0.208 612 L C 2.213 179.090 176.870 0.011 0.000 1.085 612 L CA 0.729 55.469 54.840 -0.165 0.000 0.755 612 L CB -0.356 41.530 42.059 -0.288 0.000 0.904 612 L HN 0.105 nan 8.230 nan 0.000 0.435 613 F N 0.165 120.196 119.950 0.135 0.000 2.134 613 F HA -0.195 4.332 4.527 0.000 0.000 0.299 613 F C 2.400 178.336 175.800 0.227 0.000 1.097 613 F CA 0.931 59.093 58.000 0.269 0.000 1.264 613 F CB -0.976 38.234 39.000 0.350 0.000 1.001 613 F HN -0.067 nan 8.300 nan 0.000 0.479 614 L N 0.324 121.733 121.223 0.309 0.000 2.043 614 L HA -0.222 4.118 4.340 0.000 0.000 0.212 614 L C 2.172 179.114 176.870 0.120 0.000 1.075 614 L CA 1.689 56.635 54.840 0.176 0.000 0.752 614 L CB -0.808 41.314 42.059 0.105 0.000 0.891 614 L HN 0.241 nan 8.230 nan 0.000 0.432 615 I N -4.600 116.019 120.570 0.082 0.000 3.684 615 I HA 0.095 4.265 4.170 0.000 0.000 0.304 615 I C 0.466 176.638 176.117 0.092 0.000 1.278 615 I CA -0.031 61.296 61.300 0.045 0.000 1.272 615 I CB 0.082 38.066 38.000 -0.027 0.000 1.029 615 I HN -0.062 nan 8.210 nan 0.000 0.458 616 S N 1.821 117.631 115.700 0.184 0.000 2.442 616 S HA 0.238 4.708 4.470 0.000 0.000 0.297 616 S C 0.482 175.245 174.600 0.271 0.000 1.131 616 S CA -0.557 57.767 58.200 0.207 0.000 1.092 616 S CB 1.395 64.731 63.200 0.226 0.000 0.998 616 S HN 0.271 nan 8.310 nan 0.000 0.478 617 D N 1.063 121.580 120.400 0.194 0.000 2.289 617 D HA 0.066 4.707 4.640 0.000 0.000 0.207 617 D C 0.776 177.216 176.300 0.233 0.000 0.966 617 D CA 0.707 54.826 54.000 0.198 0.000 0.868 617 D CB 0.274 41.186 40.800 0.188 0.000 0.943 617 D HN 0.681 nan 8.370 nan 0.000 0.514 618 C N -1.349 118.073 119.300 0.204 0.000 3.292 618 C HA 0.652 5.113 4.460 0.000 0.000 0.338 618 C C -1.546 173.388 174.990 -0.093 0.000 1.323 618 C CA -1.220 57.907 59.018 0.180 0.000 1.232 618 C CB 1.524 29.398 27.740 0.222 0.000 1.517 618 C HN 0.067 nan 8.230 nan 0.000 0.470 619 L N 2.195 123.253 121.223 -0.276 0.000 2.385 619 L HA 0.728 5.069 4.340 0.000 0.000 0.273 619 L C -1.145 175.576 176.870 -0.249 0.000 0.990 619 L CA -0.666 53.891 54.840 -0.472 0.000 0.821 619 L CB 1.614 43.031 42.059 -1.070 0.000 1.279 619 L HN 0.885 nan 8.230 nan 0.000 0.412 620 I N 4.132 124.631 120.570 -0.119 0.000 2.389 620 I HA 0.403 4.573 4.170 0.000 0.000 0.288 620 I C 0.045 176.199 176.117 0.063 0.000 0.999 620 I CA -0.117 61.175 61.300 -0.013 0.000 1.129 620 I CB 2.059 40.107 38.000 0.080 0.000 1.288 620 I HN 0.576 nan 8.210 nan 0.000 0.444 621 T N 3.020 117.535 114.554 -0.065 0.000 2.654 621 T HA 0.411 4.761 4.350 0.000 0.000 0.289 621 T C -0.554 174.181 174.700 0.058 0.000 1.062 621 T CA -0.223 61.867 62.100 -0.017 0.000 1.041 621 T CB 1.801 70.629 68.868 -0.066 0.000 1.417 621 T HN 0.726 nan 8.240 nan 0.000 0.510 622 D N -0.738 119.612 120.400 -0.083 0.000 3.074 622 D HA 0.199 4.839 4.640 0.000 0.000 0.227 622 D C -0.483 175.719 176.300 -0.164 0.000 1.553 622 D CA 0.192 53.990 54.000 -0.337 0.000 1.347 622 D CB 0.149 40.271 40.800 -1.129 0.000 1.021 622 D HN 0.582 nan 8.370 nan 0.000 0.260 623 Y N 0.363 120.696 120.300 0.056 0.000 2.562 623 Y HA 0.651 5.201 4.550 0.000 0.000 0.363 623 Y C -0.232 175.668 175.900 0.001 0.000 0.991 623 Y CA -1.082 57.018 58.100 0.001 0.000 1.121 623 Y CB 1.120 39.525 38.460 -0.092 0.000 1.159 623 Y HN 0.005 nan 8.280 nan 0.000 0.651 624 S N 0.526 116.283 115.700 0.094 0.000 2.536 624 S HA 0.286 4.756 4.470 0.000 0.000 0.298 624 S C 0.917 175.567 174.600 0.082 0.000 1.083 624 S CA -0.280 57.978 58.200 0.097 0.000 0.995 624 S CB 1.535 64.775 63.200 0.067 0.000 1.058 624 S HN 0.524 nan 8.310 nan 0.000 0.488 625 S N 2.969 118.779 115.700 0.184 0.000 2.607 625 S HA -0.046 4.424 4.470 0.000 0.000 0.224 625 S C 1.640 176.394 174.600 0.258 0.000 0.969 625 S CA 0.802 59.181 58.200 0.298 0.000 0.927 625 S CB -0.818 62.632 63.200 0.415 0.000 0.772 625 S HN 1.032 nan 8.310 nan 0.000 0.533 626 V N 0.714 120.738 119.914 0.183 0.000 2.970 626 V HA -0.043 4.077 4.120 0.000 0.000 0.260 626 V C 2.443 178.565 176.094 0.047 0.000 1.100 626 V CA 1.437 63.862 62.300 0.209 0.000 1.122 626 V CB -1.430 30.589 31.823 0.327 0.000 0.721 626 V HN 0.750 nan 8.190 nan 0.000 0.483 627 M N -1.039 118.535 119.600 -0.042 0.000 2.279 627 M HA -0.043 4.437 4.480 0.000 0.000 0.264 627 M C 1.909 178.206 176.300 -0.006 0.000 1.062 627 M CA 2.052 57.279 55.300 -0.121 0.000 1.099 627 M CB -0.723 31.780 32.600 -0.163 0.000 1.394 627 M HN 0.285 nan 8.290 nan 0.000 0.426 628 F N 1.877 121.940 119.950 0.187 0.000 2.367 628 F HA -0.036 4.491 4.527 0.000 0.000 0.298 628 F C 2.068 177.956 175.800 0.147 0.000 1.094 628 F CA 1.049 59.156 58.000 0.179 0.000 1.409 628 F CB -0.602 38.409 39.000 0.018 0.000 1.064 628 F HN 0.265 nan 8.300 nan 0.000 0.528 629 D N -1.152 119.401 120.400 0.255 0.000 2.120 629 D HA -0.207 4.433 4.640 0.000 0.000 0.202 629 D C 1.970 178.265 176.300 -0.010 0.000 0.972 629 D CA 1.111 55.205 54.000 0.156 0.000 0.837 629 D CB -0.752 40.170 40.800 0.203 0.000 0.989 629 D HN 0.304 nan 8.370 nan 0.000 0.469 630 Y N 2.068 122.111 120.300 -0.429 0.000 2.421 630 Y HA -0.019 4.531 4.550 0.000 0.000 0.292 630 Y C 2.252 178.082 175.900 -0.117 0.000 1.136 630 Y CA 1.249 59.032 58.100 -0.528 0.000 1.255 630 Y CB -0.283 37.687 38.460 -0.817 0.000 0.991 630 Y HN -0.073 nan 8.280 nan 0.000 0.552 631 G N 0.568 109.448 108.800 0.133 0.000 2.432 631 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 631 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 631 G C 1.696 176.755 174.900 0.265 0.000 1.135 631 G CA 1.120 46.410 45.100 0.318 0.000 0.767 631 G HN 0.517 nan 8.290 nan 0.000 0.550 632 I N 0.283 120.974 120.570 0.201 0.000 2.479 632 I HA -0.166 4.004 4.170 0.000 0.000 0.258 632 I C 2.139 178.340 176.117 0.139 0.000 1.165 632 I CA 0.830 62.275 61.300 0.240 0.000 1.422 632 I CB -0.038 38.051 38.000 0.149 0.000 1.087 632 I HN 0.172 nan 8.210 nan 0.000 0.441 633 L N -0.105 121.066 121.223 -0.087 0.000 2.592 633 L HA 0.053 4.393 4.340 0.000 0.000 0.227 633 L C 0.915 177.677 176.870 -0.179 0.000 1.127 633 L CA 0.150 54.880 54.840 -0.183 0.000 0.884 633 L CB -0.149 41.677 42.059 -0.390 0.000 1.065 633 L HN 0.163 nan 8.230 nan 0.000 0.457 634 K N 0.220 120.552 120.400 -0.114 0.000 3.048 634 K HA -0.227 4.093 4.320 0.000 0.000 0.274 634 K C 0.262 176.802 176.600 -0.100 0.000 1.098 634 K CA 0.637 56.871 56.287 -0.088 0.000 0.807 634 K CB -0.881 31.531 32.500 -0.148 0.000 1.217 634 K HN 0.256 nan 8.250 nan 0.000 0.477 635 R N 0.187 120.582 120.500 -0.175 0.000 2.553 635 R HA 0.320 4.660 4.340 0.000 0.000 0.263 635 R C -2.337 173.955 176.300 -0.013 0.000 1.066 635 R CA -1.794 54.257 56.100 -0.083 0.000 1.135 635 R CB 0.317 30.561 30.300 -0.093 0.000 1.148 635 R HN -0.131 nan 8.270 nan 0.000 0.558 636 P HA 0.105 nan 4.420 nan 0.000 0.274 636 P C -1.360 175.820 177.300 -0.200 0.000 1.231 636 P CA -0.214 62.797 63.100 -0.147 0.000 0.790 636 P CB 0.724 32.337 31.700 -0.145 0.000 0.951 637 Q N 1.014 120.490 119.800 -0.540 0.000 2.331 637 Q HA 0.520 4.860 4.340 0.000 0.000 0.272 637 Q C -1.227 174.148 176.000 -1.041 0.000 1.062 637 Q CA -0.434 54.974 55.803 -0.658 0.000 0.806 637 Q CB 1.875 30.215 28.738 -0.663 0.000 1.312 637 Q HN 0.347 nan 8.270 nan 0.000 0.431 638 F N 1.038 120.583 119.950 -0.675 0.000 2.522 638 F HA 0.554 5.082 4.527 0.000 0.000 0.324 638 F C -0.415 174.979 175.800 -0.677 0.000 1.077 638 F CA -0.854 56.859 58.000 -0.479 0.000 0.944 638 F CB 1.220 40.102 39.000 -0.197 0.000 1.175 638 F HN 0.404 nan 8.300 nan 0.000 0.468 639 F N 2.927 122.973 119.950 0.161 0.000 2.443 639 F HA 0.254 4.782 4.527 0.000 0.000 0.369 639 F C -0.366 175.609 175.800 0.293 0.000 1.090 639 F CA -0.791 57.292 58.000 0.140 0.000 1.129 639 F CB 0.678 39.681 39.000 0.005 0.000 1.367 639 F HN 0.354 nan 8.300 nan 0.000 0.465 640 F N 3.404 123.487 119.950 0.223 0.000 2.494 640 F HA 0.498 5.025 4.527 0.000 0.000 0.351 640 F C 0.403 176.303 175.800 0.166 0.000 1.205 640 F CA -0.529 57.597 58.000 0.211 0.000 1.125 640 F CB 0.303 39.380 39.000 0.129 0.000 1.268 640 F HN 0.491 nan 8.300 nan 0.000 0.593 641 A N 6.722 129.618 122.820 0.126 0.000 3.290 641 A HA 0.145 4.465 4.320 0.000 0.000 0.297 641 A C 0.638 178.089 177.584 -0.221 0.000 1.285 641 A CA -0.659 51.299 52.037 -0.132 0.000 1.060 641 A CB -1.005 18.114 19.000 0.198 0.000 1.114 641 A HN 0.981 nan 8.150 nan 0.000 0.601 642 Y N 0.202 120.224 120.300 -0.464 0.000 2.228 642 Y HA -0.230 4.320 4.550 0.000 0.000 0.285 642 Y C 1.124 176.975 175.900 -0.082 0.000 1.178 642 Y CA 1.360 59.301 58.100 -0.265 0.000 1.202 642 Y CB -0.482 37.692 38.460 -0.476 0.000 0.974 642 Y HN 0.498 nan 8.280 nan 0.000 0.527 643 D N 0.198 120.289 120.400 -0.514 0.000 2.525 643 D HA 0.022 4.662 4.640 0.000 0.000 0.229 643 D C 1.374 177.600 176.300 -0.123 0.000 1.202 643 D CA -0.267 53.603 54.000 -0.216 0.000 0.828 643 D CB -0.916 39.746 40.800 -0.230 0.000 1.008 643 D HN 0.590 nan 8.370 nan 0.000 0.493 644 I N 0.515 121.035 120.570 -0.083 0.000 2.530 644 I HA -0.297 3.873 4.170 0.000 0.000 0.257 644 I C 0.610 176.700 176.117 -0.044 0.000 1.179 644 I CA 1.397 62.650 61.300 -0.078 0.000 1.440 644 I CB 0.228 38.226 38.000 -0.003 0.000 1.087 644 I HN -0.120 nan 8.210 nan 0.000 0.440 645 D N 0.686 121.084 120.400 -0.002 0.000 2.117 645 D HA -0.194 4.447 4.640 0.000 0.000 0.198 645 D C 1.613 177.919 176.300 0.010 0.000 0.982 645 D CA 1.117 55.121 54.000 0.008 0.000 0.828 645 D CB -0.081 40.735 40.800 0.027 0.000 0.967 645 D HN 0.272 nan 8.370 nan 0.000 0.464 646 K N -0.444 119.979 120.400 0.038 0.000 2.551 646 K HA 0.018 4.338 4.320 0.000 0.000 0.192 646 K C -0.205 176.443 176.600 0.080 0.000 1.027 646 K CA 0.150 56.467 56.287 0.050 0.000 1.059 646 K CB 0.179 32.720 32.500 0.069 0.000 0.831 646 K HN 0.202 nan 8.250 nan 0.000 0.508 647 Y N 1.320 121.514 120.300 -0.177 0.000 2.724 647 Y HA 0.072 4.622 4.550 0.000 0.000 0.370 647 Y C -0.479 175.254 175.900 -0.278 0.000 0.978 647 Y CA -0.910 57.033 58.100 -0.263 0.000 1.443 647 Y CB -0.136 38.068 38.460 -0.426 0.000 1.386 647 Y HN 0.163 nan 8.280 nan 0.000 0.557 648 D N -0.791 119.528 120.400 -0.135 0.000 2.981 648 D HA -0.248 4.392 4.640 0.000 0.000 0.203 648 D C 0.967 177.198 176.300 -0.115 0.000 1.049 648 D CA 1.163 55.073 54.000 -0.151 0.000 1.003 648 D CB -0.686 39.985 40.800 -0.215 0.000 1.085 648 D HN 0.556 nan 8.370 nan 0.000 0.432 649 K N -2.176 118.172 120.400 -0.087 0.000 11.093 649 K HA -0.225 4.095 4.320 0.000 0.000 0.522 649 K C 0.940 177.493 176.600 -0.079 0.000 0.412 649 K CA 2.149 58.398 56.287 -0.064 0.000 1.899 649 K CB -1.739 30.732 32.500 -0.048 0.000 0.786 649 K HN 0.281 nan 8.250 nan 0.000 1.241 650 G N 2.276 111.026 108.800 -0.084 0.000 2.873 650 G HA2 0.535 4.495 3.960 0.000 0.000 0.340 650 G HA3 0.535 4.495 3.960 0.000 0.000 0.340 650 G C -0.350 174.469 174.900 -0.134 0.000 1.171 650 G CA -0.472 44.577 45.100 -0.086 0.000 1.113 650 G HN 0.348 nan 8.290 nan 0.000 0.471 651 L N 0.772 121.864 121.223 -0.218 0.000 2.255 651 L HA 0.588 4.928 4.340 0.000 0.000 0.289 651 L C 0.639 177.313 176.870 -0.327 0.000 1.046 651 L CA -1.036 53.610 54.840 -0.324 0.000 0.816 651 L CB 1.168 42.925 42.059 -0.503 0.000 1.197 651 L HN 0.321 nan 8.230 nan 0.000 0.427 652 R N 3.118 123.491 120.500 -0.212 0.000 2.335 652 R HA 0.121 4.461 4.340 0.000 0.000 0.223 652 R C 1.603 177.798 176.300 -0.175 0.000 0.940 652 R CA 0.451 56.470 56.100 -0.135 0.000 1.086 652 R CB 0.227 30.481 30.300 -0.077 0.000 1.073 652 R HN 0.991 nan 8.270 nan 0.000 0.504 653 G N 0.718 109.333 108.800 -0.308 0.000 2.843 653 G HA2 -0.111 3.849 3.960 0.000 0.000 0.205 653 G HA3 -0.111 3.849 3.960 0.000 0.000 0.205 653 G C -0.149 174.710 174.900 -0.068 0.000 1.160 653 G CA 0.367 45.309 45.100 -0.264 0.000 0.819 653 G HN 0.046 nan 8.290 nan 0.000 0.516 654 F N -1.962 117.936 119.950 -0.086 0.000 2.561 654 F HA 0.482 5.009 4.527 0.000 0.000 0.321 654 F C 0.486 176.281 175.800 -0.007 0.000 1.065 654 F CA -2.606 55.391 58.000 -0.005 0.000 0.934 654 F CB 1.223 40.303 39.000 0.133 0.000 1.215 654 F HN -0.038 nan 8.300 nan 0.000 0.471 655 Y N 0.573 121.099 120.300 0.376 0.000 2.616 655 Y HA 0.009 4.559 4.550 0.000 0.000 0.296 655 Y C 0.671 176.789 175.900 0.364 0.000 1.154 655 Y CA 0.387 58.642 58.100 0.259 0.000 1.325 655 Y CB -0.377 38.170 38.460 0.145 0.000 1.007 655 Y HN 0.423 nan 8.280 nan 0.000 0.542 656 M N -2.510 117.420 119.600 0.551 0.000 2.727 656 M HA 0.445 4.925 4.480 0.000 0.000 0.300 656 M C -0.696 175.823 176.300 0.366 0.000 1.246 656 M CA -1.170 54.407 55.300 0.461 0.000 0.835 656 M CB 0.981 33.857 32.600 0.460 0.000 1.755 656 M HN -0.336 nan 8.290 nan 0.000 0.473 657 N N 0.915 119.781 118.700 0.277 0.000 2.448 657 N HA 0.089 4.829 4.740 0.000 0.000 0.250 657 N C -0.332 175.316 175.510 0.229 0.000 1.136 657 N CA 0.021 53.205 53.050 0.223 0.000 0.953 657 N CB -0.028 38.550 38.487 0.152 0.000 1.251 657 N HN 0.827 nan 8.380 nan 0.000 0.502 658 Y N 3.426 123.830 120.300 0.174 0.000 2.421 658 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 658 Y C 1.733 177.650 175.900 0.028 0.000 1.136 658 Y CA 1.189 59.367 58.100 0.130 0.000 1.255 658 Y CB 0.277 38.928 38.460 0.319 0.000 0.991 658 Y HN 0.506 nan 8.280 nan 0.000 0.552 659 M N -0.247 119.485 119.600 0.219 0.000 2.558 659 M HA 0.005 4.485 4.480 0.000 0.000 0.255 659 M C 1.351 177.671 176.300 0.032 0.000 1.113 659 M CA 1.209 56.590 55.300 0.135 0.000 1.097 659 M CB 0.096 32.771 32.600 0.126 0.000 1.426 659 M HN 0.305 nan 8.290 nan 0.000 0.488 660 E N -0.811 119.398 120.200 0.015 0.000 3.249 660 E HA 0.021 4.371 4.350 0.000 0.000 0.184 660 E C -0.345 176.259 176.600 0.008 0.000 1.163 660 E CA 0.344 56.757 56.400 0.021 0.000 1.353 660 E CB 0.446 30.177 29.700 0.053 0.000 1.466 660 E HN 0.363 nan 8.360 nan 0.000 0.502 661 D N 2.574 122.996 120.400 0.037 0.000 2.741 661 D HA 0.154 4.794 4.640 0.000 0.000 0.233 661 D C 0.054 176.391 176.300 0.060 0.000 1.160 661 D CA -0.171 53.881 54.000 0.086 0.000 1.003 661 D CB -0.363 40.530 40.800 0.155 0.000 1.064 661 D HN 0.192 nan 8.370 nan 0.000 0.503 662 L N -3.319 117.833 121.223 -0.117 0.000 2.309 662 L HA 0.714 5.054 4.340 0.000 0.000 0.261 662 L C -2.241 174.468 176.870 -0.269 0.000 1.021 662 L CA -2.545 52.110 54.840 -0.309 0.000 0.823 662 L CB 2.131 43.689 42.059 -0.834 0.000 1.366 662 L HN -0.361 nan 8.230 nan 0.000 0.423 663 P HA 0.181 nan 4.420 nan 0.000 0.245 663 P C 0.291 177.416 177.300 -0.291 0.000 1.212 663 P CA 0.427 63.347 63.100 -0.301 0.000 0.774 663 P CB 0.364 31.699 31.700 -0.608 0.000 0.999 664 G N -0.747 107.894 108.800 -0.266 0.000 2.827 664 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 664 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 664 G C -3.333 171.259 174.900 -0.513 0.000 1.362 664 G CA -1.484 43.155 45.100 -0.769 0.000 0.809 664 G HN -0.305 nan 8.290 nan 0.000 0.522 665 P HA 0.466 nan 4.420 nan 0.000 0.277 665 P C -0.525 176.785 177.300 0.016 0.000 1.240 665 P CA -0.412 62.590 63.100 -0.163 0.000 0.798 665 P CB 1.230 32.857 31.700 -0.121 0.000 0.979 666 I N 2.341 122.888 120.570 -0.039 0.000 2.312 666 I HA 0.271 4.441 4.170 0.000 0.000 0.290 666 I C -0.426 175.696 176.117 0.009 0.000 1.008 666 I CA -0.564 60.791 61.300 0.093 0.000 1.226 666 I CB 0.289 38.350 38.000 0.102 0.000 1.371 666 I HN 0.271 nan 8.210 nan 0.000 0.468 667 Y N 3.468 123.937 120.300 0.280 0.000 2.377 667 Y HA 0.213 4.763 4.550 0.000 0.000 0.339 667 Y C 1.470 177.587 175.900 0.362 0.000 1.011 667 Y CA -0.637 57.625 58.100 0.269 0.000 1.093 667 Y CB 2.021 40.602 38.460 0.202 0.000 1.201 667 Y HN 0.590 nan 8.280 nan 0.000 0.455 668 T N -2.325 112.511 114.554 0.469 0.000 3.060 668 T HA 0.087 4.437 4.350 0.000 0.000 0.249 668 T C 0.135 175.142 174.700 0.510 0.000 1.079 668 T CA -0.020 62.323 62.100 0.405 0.000 1.013 668 T CB 0.234 69.258 68.868 0.261 0.000 0.975 668 T HN 0.584 nan 8.240 nan 0.000 0.518 669 E N 1.841 122.323 120.200 0.471 0.000 2.272 669 E HA 0.308 4.658 4.350 0.000 0.000 0.269 669 E C -2.842 173.703 176.600 -0.092 0.000 0.877 669 E CA -2.234 54.342 56.400 0.293 0.000 0.755 669 E CB 2.631 32.495 29.700 0.273 0.000 1.192 669 E HN -0.047 nan 8.360 nan 0.000 0.422 670 P HA 0.140 nan 4.420 nan 0.000 0.255 670 P C 0.268 177.005 177.300 -0.939 0.000 1.248 670 P CA 0.284 62.729 63.100 -1.092 0.000 0.807 670 P CB -0.109 30.838 31.700 -1.255 0.000 1.150 671 Y N -0.129 120.000 120.300 -0.286 0.000 2.389 671 Y HA 0.251 4.801 4.550 0.000 0.000 0.292 671 Y C 2.679 178.423 175.900 -0.259 0.000 1.117 671 Y CA 1.299 59.264 58.100 -0.225 0.000 1.195 671 Y CB -1.233 37.157 38.460 -0.116 0.000 1.076 671 Y HN -0.046 nan 8.280 nan 0.000 0.548 672 G N -0.344 108.358 108.800 -0.164 0.000 2.813 672 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 672 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 672 G C 1.532 176.000 174.900 -0.720 0.000 1.150 672 G CA 0.123 45.080 45.100 -0.238 0.000 0.785 672 G HN 0.332 nan 8.290 nan 0.000 0.535 673 L N 0.264 120.910 121.223 -0.961 0.000 2.034 673 L HA 0.123 4.463 4.340 0.000 0.000 0.203 673 L C 3.190 179.657 176.870 -0.672 0.000 1.074 673 L CA 1.317 55.510 54.840 -1.078 0.000 0.748 673 L CB -0.410 41.080 42.059 -0.947 0.000 0.905 673 L HN 0.275 nan 8.230 nan 0.000 0.439 674 A N 0.521 123.020 122.820 -0.535 0.000 1.869 674 A HA -0.290 4.030 4.320 0.000 0.000 0.218 674 A C 2.215 179.646 177.584 -0.255 0.000 1.203 674 A CA 2.228 54.046 52.037 -0.366 0.000 0.638 674 A CB -0.638 18.210 19.000 -0.254 0.000 0.831 674 A HN 0.387 nan 8.150 nan 0.000 0.450 675 K N -0.624 119.663 120.400 -0.188 0.000 2.001 675 K HA -0.234 4.086 4.320 0.000 0.000 0.214 675 K C 1.927 178.478 176.600 -0.080 0.000 1.050 675 K CA 1.946 58.176 56.287 -0.095 0.000 0.934 675 K CB -0.701 31.770 32.500 -0.049 0.000 0.718 675 K HN 0.698 nan 8.250 nan 0.000 0.443 676 E N 0.624 120.765 120.200 -0.100 0.000 2.209 676 E HA -0.164 4.186 4.350 0.000 0.000 0.196 676 E C 1.743 178.320 176.600 -0.038 0.000 0.993 676 E CA 0.620 57.030 56.400 0.016 0.000 0.819 676 E CB -0.021 29.768 29.700 0.149 0.000 0.745 676 E HN 0.017 nan 8.360 nan 0.000 0.477 677 L N 0.698 121.765 121.223 -0.259 0.000 2.217 677 L HA -0.027 4.313 4.340 0.000 0.000 0.211 677 L C 1.829 178.659 176.870 -0.067 0.000 1.107 677 L CA 1.495 56.134 54.840 -0.335 0.000 0.783 677 L CB -0.414 41.297 42.059 -0.580 0.000 0.919 677 L HN 0.042 nan 8.230 nan 0.000 0.442 678 K N -0.534 119.872 120.400 0.010 0.000 2.218 678 K HA -0.161 4.159 4.320 0.000 0.000 0.205 678 K C 0.456 177.149 176.600 0.155 0.000 1.046 678 K CA 0.996 57.356 56.287 0.122 0.000 0.933 678 K CB -0.041 32.491 32.500 0.054 0.000 0.728 678 K HN 0.137 nan 8.250 nan 0.000 0.454 679 N N 0.277 119.055 118.700 0.130 0.000 2.716 679 N HA 0.119 4.859 4.740 0.000 0.000 0.253 679 N C 0.202 175.812 175.510 0.166 0.000 1.170 679 N CA -0.105 53.027 53.050 0.137 0.000 0.807 679 N CB 0.529 39.074 38.487 0.097 0.000 1.183 679 N HN -0.076 nan 8.380 nan 0.000 0.524 680 L N 0.902 122.247 121.223 0.204 0.000 2.127 680 L HA -0.153 4.187 4.340 0.000 0.000 0.211 680 L C 0.684 177.656 176.870 0.170 0.000 1.089 680 L CA 1.408 56.378 54.840 0.217 0.000 0.757 680 L CB -0.008 42.189 42.059 0.230 0.000 0.899 680 L HN 0.465 nan 8.230 nan 0.000 0.434 681 D N -0.653 119.826 120.400 0.132 0.000 2.264 681 D HA -0.184 4.456 4.640 0.000 0.000 0.208 681 D C 2.070 178.426 176.300 0.094 0.000 0.966 681 D CA 0.762 54.821 54.000 0.098 0.000 0.864 681 D CB 0.065 40.909 40.800 0.074 0.000 0.933 681 D HN 0.184 nan 8.370 nan 0.000 0.499 682 K N 0.436 120.901 120.400 0.109 0.000 2.062 682 K HA -0.065 4.255 4.320 0.000 0.000 0.205 682 K C 1.747 178.426 176.600 0.131 0.000 1.051 682 K CA 0.630 56.978 56.287 0.102 0.000 0.941 682 K CB 0.049 32.612 32.500 0.105 0.000 0.719 682 K HN -0.061 nan 8.250 nan 0.000 0.440 683 V N 1.331 121.359 119.914 0.190 0.000 2.343 683 V HA -0.255 3.865 4.120 0.000 0.000 0.247 683 V C 2.455 178.670 176.094 0.200 0.000 1.051 683 V CA 2.127 64.578 62.300 0.251 0.000 1.036 683 V CB -0.572 31.404 31.823 0.255 0.000 0.654 683 V HN 0.463 nan 8.190 nan 0.000 0.451 684 Q N -0.231 119.646 119.800 0.128 0.000 2.170 684 Q HA -0.220 4.120 4.340 0.000 0.000 0.203 684 Q C 2.204 178.249 176.000 0.075 0.000 0.976 684 Q CA 1.818 57.673 55.803 0.087 0.000 0.858 684 Q CB -0.099 28.681 28.738 0.069 0.000 0.907 684 Q HN 0.714 nan 8.270 nan 0.000 0.433 685 Q N -0.732 119.106 119.800 0.063 0.000 2.165 685 Q HA -0.097 4.243 4.340 0.000 0.000 0.197 685 Q C 2.053 178.050 176.000 -0.004 0.000 0.952 685 Q CA 0.902 56.722 55.803 0.029 0.000 0.848 685 Q CB -0.001 28.749 28.738 0.021 0.000 0.931 685 Q HN 0.453 nan 8.270 nan 0.000 0.470 686 Q N -0.189 119.600 119.800 -0.018 0.000 2.197 686 Q HA -0.182 4.158 4.340 0.000 0.000 0.207 686 Q C 0.355 176.144 176.000 -0.352 0.000 0.984 686 Q CA 1.471 57.168 55.803 -0.177 0.000 0.869 686 Q CB 0.194 28.833 28.738 -0.165 0.000 0.906 686 Q HN 0.419 nan 8.270 nan 0.000 0.426 687 Y N -1.774 118.514 120.300 -0.021 0.000 2.612 687 Y HA 0.126 4.676 4.550 0.000 0.000 0.250 687 Y C 1.477 177.363 175.900 -0.022 0.000 1.175 687 Y CA -0.363 57.717 58.100 -0.034 0.000 1.205 687 Y CB 0.607 39.020 38.460 -0.079 0.000 1.201 687 Y HN 0.066 nan 8.280 nan 0.000 0.532 688 Q N 1.088 120.937 119.800 0.081 0.000 2.170 688 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 688 Q C 1.796 177.832 176.000 0.059 0.000 0.976 688 Q CA 1.816 57.654 55.803 0.057 0.000 0.858 688 Q CB 0.102 28.857 28.738 0.028 0.000 0.907 688 Q HN 0.347 nan 8.270 nan 0.000 0.433 689 E N 0.428 120.654 120.200 0.043 0.000 2.033 689 E HA -0.227 4.123 4.350 0.000 0.000 0.199 689 E C 1.901 178.554 176.600 0.088 0.000 1.011 689 E CA 1.586 58.013 56.400 0.045 0.000 0.815 689 E CB -0.155 29.552 29.700 0.012 0.000 0.755 689 E HN 0.434 nan 8.360 nan 0.000 0.451 690 K N 0.257 120.730 120.400 0.122 0.000 2.103 690 K HA -0.014 4.306 4.320 0.000 0.000 0.204 690 K C 2.377 179.089 176.600 0.186 0.000 1.052 690 K CA 0.672 57.057 56.287 0.163 0.000 0.945 690 K CB -0.121 32.505 32.500 0.209 0.000 0.722 690 K HN 0.123 nan 8.250 nan 0.000 0.443 691 I N 1.612 122.273 120.570 0.151 0.000 2.163 691 I HA -0.295 3.875 4.170 0.000 0.000 0.243 691 I C 1.759 178.013 176.117 0.229 0.000 1.085 691 I CA 1.298 62.684 61.300 0.145 0.000 1.347 691 I CB -0.386 37.656 38.000 0.070 0.000 1.044 691 I HN 0.173 nan 8.210 nan 0.000 0.408 692 D N 1.064 121.560 120.400 0.160 0.000 2.117 692 D HA -0.123 4.517 4.640 0.000 0.000 0.197 692 D C 2.247 178.687 176.300 0.233 0.000 0.987 692 D CA 1.548 55.642 54.000 0.157 0.000 0.829 692 D CB -0.048 40.798 40.800 0.076 0.000 0.961 692 D HN 0.331 nan 8.370 nan 0.000 0.460 693 A N 0.291 123.235 122.820 0.207 0.000 1.933 693 A HA -0.158 4.162 4.320 0.000 0.000 0.218 693 A C 2.061 179.790 177.584 0.243 0.000 1.175 693 A CA 0.856 53.003 52.037 0.184 0.000 0.628 693 A CB -0.930 18.162 19.000 0.153 0.000 0.814 693 A HN 0.293 nan 8.150 nan 0.000 0.444 694 F N -1.254 118.810 119.950 0.190 0.000 2.325 694 F HA -0.085 4.442 4.527 0.000 0.000 0.299 694 F C 1.936 177.934 175.800 0.331 0.000 1.090 694 F CA 1.466 59.644 58.000 0.296 0.000 1.392 694 F CB -0.191 38.943 39.000 0.225 0.000 1.053 694 F HN 0.385 nan 8.300 nan 0.000 0.521 695 Y N 0.782 121.232 120.300 0.249 0.000 2.286 695 Y HA -0.106 4.444 4.550 0.000 0.000 0.293 695 Y C 1.973 177.873 175.900 -0.001 0.000 1.124 695 Y CA 1.687 59.862 58.100 0.124 0.000 1.178 695 Y CB -0.487 38.049 38.460 0.128 0.000 1.010 695 Y HN -0.026 nan 8.280 nan 0.000 0.536 696 D N 0.018 120.475 120.400 0.095 0.000 2.219 696 D HA -0.122 4.519 4.640 0.000 0.000 0.205 696 D C 1.952 178.107 176.300 -0.241 0.000 0.970 696 D CA 1.011 54.981 54.000 -0.049 0.000 0.851 696 D CB -0.197 40.625 40.800 0.038 0.000 0.943 696 D HN 0.370 nan 8.370 nan 0.000 0.488 697 R N -1.040 119.253 120.500 -0.344 0.000 2.223 697 R HA 0.056 4.396 4.340 0.000 0.000 0.198 697 R C 0.788 176.468 176.300 -1.033 0.000 0.984 697 R CA 0.435 56.114 56.100 -0.702 0.000 1.018 697 R CB 0.295 30.066 30.300 -0.882 0.000 0.945 697 R HN 0.099 nan 8.270 nan 0.000 0.479 698 F N -2.959 116.705 119.950 -0.478 0.000 2.880 698 F HA 0.193 4.720 4.527 0.000 0.000 0.346 698 F C 1.016 176.577 175.800 -0.398 0.000 1.054 698 F CA -0.421 57.268 58.000 -0.519 0.000 1.151 698 F CB 0.897 39.469 39.000 -0.713 0.000 1.066 698 F HN -0.036 nan 8.300 nan 0.000 0.566 699 C N -0.655 118.442 119.300 -0.337 0.000 3.642 699 C HA 0.120 4.580 4.460 0.000 0.000 0.305 699 C C 2.407 177.021 174.990 -0.626 0.000 1.492 699 C CA 0.316 59.090 59.018 -0.406 0.000 1.809 699 C CB -0.927 26.578 27.740 -0.391 0.000 2.639 699 C HN 0.422 nan 8.230 nan 0.000 0.672 700 S N 0.936 116.276 115.700 -0.600 0.000 2.474 700 S HA -0.066 4.404 4.470 0.000 0.000 0.235 700 S C 1.359 175.815 174.600 -0.240 0.000 0.997 700 S CA 1.215 59.139 58.200 -0.460 0.000 0.949 700 S CB -0.397 62.626 63.200 -0.294 0.000 0.766 700 S HN 0.412 nan 8.310 nan 0.000 0.517 701 V N 1.331 121.118 119.914 -0.213 0.000 3.125 701 V HA 0.086 4.206 4.120 0.000 0.000 0.249 701 V C 0.565 176.594 176.094 -0.108 0.000 1.113 701 V CA 0.289 62.500 62.300 -0.148 0.000 1.106 701 V CB -0.440 31.289 31.823 -0.156 0.000 0.768 701 V HN 0.418 nan 8.190 nan 0.000 0.468 702 D N 1.619 121.965 120.400 -0.089 0.000 2.502 702 D HA -0.040 4.601 4.640 0.000 0.000 0.249 702 D C 0.656 176.949 176.300 -0.012 0.000 1.188 702 D CA 0.311 54.291 54.000 -0.033 0.000 0.890 702 D CB 0.817 41.625 40.800 0.013 0.000 1.140 702 D HN 0.207 nan 8.370 nan 0.000 0.505 703 N N 1.474 120.163 118.700 -0.018 0.000 2.305 703 N HA -0.021 4.719 4.740 0.000 0.000 0.179 703 N C 1.575 177.096 175.510 0.019 0.000 1.019 703 N CA 1.101 54.147 53.050 -0.007 0.000 0.869 703 N CB 0.284 38.754 38.487 -0.029 0.000 1.000 703 N HN 0.699 nan 8.380 nan 0.000 0.431 704 G N 0.202 109.015 108.800 0.022 0.000 2.232 704 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 704 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 704 G C 0.619 175.533 174.900 0.024 0.000 0.996 704 G CA 0.105 45.226 45.100 0.036 0.000 0.626 704 G HN 0.333 nan 8.290 nan 0.000 0.509 705 K N 0.610 121.011 120.400 0.002 0.000 2.570 705 K HA 0.616 4.936 4.320 0.000 0.000 0.210 705 K C 2.012 178.591 176.600 -0.036 0.000 1.048 705 K CA 0.388 56.664 56.287 -0.018 0.000 1.167 705 K CB 0.540 33.032 32.500 -0.013 0.000 0.892 705 K HN 0.376 nan 8.250 nan 0.000 0.480 706 A N 0.369 123.180 122.820 -0.015 0.000 1.935 706 A HA -0.043 4.278 4.320 0.000 0.000 0.214 706 A C 1.994 179.577 177.584 -0.003 0.000 1.178 706 A CA 1.082 53.124 52.037 0.009 0.000 0.640 706 A CB -0.046 18.970 19.000 0.025 0.000 0.825 706 A HN 0.175 nan 8.150 nan 0.000 0.447 707 S N -0.113 115.570 115.700 -0.028 0.000 2.399 707 S HA -0.231 4.239 4.470 0.000 0.000 0.231 707 S C 2.059 176.376 174.600 -0.472 0.000 1.022 707 S CA 1.453 59.615 58.200 -0.063 0.000 0.983 707 S CB -0.309 62.945 63.200 0.090 0.000 0.803 707 S HN 0.751 nan 8.310 nan 0.000 0.480 708 Q N 0.176 119.565 119.800 -0.684 0.000 1.993 708 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 708 Q C 2.007 177.783 176.000 -0.373 0.000 0.984 708 Q CA 1.520 56.721 55.803 -1.003 0.000 0.837 708 Q CB -0.420 28.016 28.738 -0.503 0.000 0.902 708 Q HN 0.585 nan 8.270 nan 0.000 0.423 709 Y N 0.713 120.867 120.300 -0.244 0.000 2.241 709 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 709 Y C 1.914 177.746 175.900 -0.113 0.000 1.166 709 Y CA 1.459 59.480 58.100 -0.132 0.000 1.203 709 Y CB 0.025 38.427 38.460 -0.097 0.000 0.977 709 Y HN 0.238 nan 8.280 nan 0.000 0.529 710 I N -0.835 119.693 120.570 -0.070 0.000 2.235 710 I HA -0.108 4.062 4.170 0.000 0.000 0.241 710 I C 2.703 178.786 176.117 -0.057 0.000 1.085 710 I CA 1.296 62.540 61.300 -0.093 0.000 1.378 710 I CB -1.957 36.060 38.000 0.028 0.000 1.076 710 I HN 0.289 nan 8.210 nan 0.000 0.415 711 G N 1.521 110.330 108.800 0.014 0.000 2.631 711 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 711 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 711 G C 1.266 176.299 174.900 0.221 0.000 1.214 711 G CA 1.455 46.716 45.100 0.268 0.000 0.785 711 G HN 0.300 nan 8.290 nan 0.000 0.596 712 D N 0.182 120.696 120.400 0.189 0.000 2.156 712 D HA -0.164 4.476 4.640 0.000 0.000 0.190 712 D C 2.377 178.651 176.300 -0.044 0.000 0.998 712 D CA 1.307 55.401 54.000 0.157 0.000 0.842 712 D CB -0.915 39.935 40.800 0.083 0.000 0.974 712 D HN 0.195 nan 8.370 nan 0.000 0.447 713 L N 0.726 121.801 121.223 -0.246 0.000 2.054 713 L HA -0.246 4.094 4.340 0.000 0.000 0.220 713 L C 2.163 178.895 176.870 -0.230 0.000 1.081 713 L CA 1.668 56.311 54.840 -0.329 0.000 0.780 713 L CB -0.659 41.075 42.059 -0.541 0.000 0.893 713 L HN 0.148 nan 8.230 nan 0.000 0.438 714 I N -1.372 119.071 120.570 -0.212 0.000 2.090 714 I HA -0.370 3.800 4.170 0.000 0.000 0.236 714 I C 2.571 178.463 176.117 -0.374 0.000 1.064 714 I CA 1.743 62.843 61.300 -0.334 0.000 1.324 714 I CB -0.581 37.222 38.000 -0.329 0.000 1.044 714 I HN 0.557 nan 8.210 nan 0.000 0.399 715 H N 1.598 120.432 119.070 -0.394 0.000 2.357 715 H HA -0.278 4.278 4.556 0.000 0.000 0.296 715 H C 2.218 177.427 175.328 -0.199 0.000 1.108 715 H CA 2.400 58.225 56.048 -0.372 0.000 1.273 715 H CB -0.196 29.046 29.762 -0.866 0.000 1.367 715 H HN 0.147 nan 8.280 nan 0.000 0.498 716 K N -0.151 120.000 120.400 -0.414 0.000 2.097 716 K HA -0.171 4.149 4.320 0.000 0.000 0.206 716 K C 1.449 177.914 176.600 -0.225 0.000 1.049 716 K CA 1.786 57.868 56.287 -0.341 0.000 0.933 716 K CB -0.127 32.286 32.500 -0.144 0.000 0.717 716 K HN 0.349 nan 8.250 nan 0.000 0.442 717 D N 0.802 121.099 120.400 -0.173 0.000 2.178 717 D HA -0.134 4.506 4.640 0.000 0.000 0.201 717 D C 1.619 177.870 176.300 -0.081 0.000 0.980 717 D CA 1.081 55.050 54.000 -0.052 0.000 0.842 717 D CB 0.062 40.946 40.800 0.140 0.000 0.948 717 D HN 0.531 nan 8.370 nan 0.000 0.472 718 I N -2.584 117.855 120.570 -0.218 0.000 3.956 718 I HA 0.157 4.327 4.170 0.000 0.000 0.333 718 I C 1.369 177.381 176.117 -0.175 0.000 1.302 718 I CA -0.031 61.137 61.300 -0.220 0.000 1.122 718 I CB 0.314 38.066 38.000 -0.413 0.000 1.013 718 I HN -0.233 nan 8.210 nan 0.000 0.405 719 K N 1.310 121.593 120.400 -0.195 0.000 2.044 719 K HA -0.027 4.293 4.320 0.000 0.000 0.204 719 K C 1.805 178.362 176.600 -0.071 0.000 1.049 719 K CA 1.239 57.457 56.287 -0.115 0.000 0.945 719 K CB 0.051 32.460 32.500 -0.152 0.000 0.724 719 K HN 0.367 nan 8.250 nan 0.000 0.440 720 E N 1.070 121.232 120.200 -0.063 0.000 2.147 720 E HA -0.269 4.081 4.350 0.000 0.000 0.199 720 E C 1.745 178.301 176.600 -0.073 0.000 1.005 720 E CA 1.417 57.818 56.400 0.003 0.000 0.810 720 E CB -0.184 29.540 29.700 0.040 0.000 0.736 720 E HN 0.465 nan 8.360 nan 0.000 0.460 721 Q N -0.285 119.446 119.800 -0.115 0.000 2.432 721 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 721 Q C 0.405 176.299 176.000 -0.177 0.000 0.945 721 Q CA 0.065 55.758 55.803 -0.184 0.000 0.924 721 Q CB 0.335 29.001 28.738 -0.120 0.000 1.016 721 Q HN 0.040 nan 8.270 nan 0.000 0.503 722 L N 0.866 122.021 121.223 -0.113 0.000 3.029 722 L HA 0.221 4.561 4.340 0.000 0.000 0.231 722 L C 0.199 177.039 176.870 -0.050 0.000 1.327 722 L CA 0.701 55.500 54.840 -0.068 0.000 1.166 722 L CB -0.491 41.557 42.059 -0.018 0.000 1.532 722 L HN 0.140 nan 8.230 nan 0.000 0.473 723 E N -1.595 118.549 120.200 -0.093 0.000 3.678 723 E HA 0.124 4.474 4.350 0.000 0.000 0.251 723 E C -0.075 176.513 176.600 -0.021 0.000 1.255 723 E CA -0.456 55.932 56.400 -0.020 0.000 1.648 723 E CB 0.649 30.389 29.700 0.066 0.000 2.201 723 E HN 0.424 nan 8.360 nan 0.000 0.751 724 H N 0.000 119.066 119.070 -0.007 0.000 2.539 724 H HA 0.000 4.556 4.556 0.000 0.000 0.296 724 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 724 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 724 H HN 0.000 nan 8.280 nan 0.000 0.496