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 1bht_1_B DATA FIRST_RESID 336 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI RNcIIGKGRS DATA SEQUENCE YKGTVSITKS GIKcQPWSSM IPHEHSFLPS SYRGKDLQEN YcRNPRGEEG DATA SEQUENCE GPWcFTSNPE VRYEVcDIPQ cSEV 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 336 R HA 0.000 nan 4.340 nan 0.000 0.208 336 R C 0.000 176.331 176.300 0.052 0.000 0.893 336 R CA 0.000 56.119 56.100 0.032 0.000 0.921 336 R CB 0.000 30.315 30.300 0.026 0.000 0.687 337 N N -0.218 118.523 118.700 0.070 0.000 2.416 337 N HA 0.080 4.820 4.740 -0.000 0.000 0.246 337 N C 0.566 176.178 175.510 0.171 0.000 1.260 337 N CA 0.276 53.384 53.050 0.095 0.000 0.897 337 N CB 0.956 39.499 38.487 0.092 0.000 1.110 337 N HN 0.371 nan 8.380 nan 0.000 0.439 338 T N -1.757 112.916 114.554 0.198 0.000 3.111 338 T HA 0.120 4.470 4.350 -0.000 0.000 0.284 338 T C 1.438 176.429 174.700 0.485 0.000 0.983 338 T CA -0.273 62.015 62.100 0.313 0.000 0.900 338 T CB -0.748 68.309 68.868 0.315 0.000 1.132 338 T HN 0.637 nan 8.240 nan 0.000 0.531 339 I N -0.290 120.448 120.570 0.280 0.000 2.315 339 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 339 I C 2.069 178.428 176.117 0.402 0.000 1.125 339 I CA 1.570 63.020 61.300 0.249 0.000 1.392 339 I CB -1.136 36.800 38.000 -0.108 0.000 1.065 339 I HN 0.222 nan 8.210 nan 0.000 0.424 340 H N 1.390 120.662 119.070 0.337 0.000 2.560 340 H HA -0.030 4.526 4.556 -0.000 0.000 0.283 340 H C 1.168 176.614 175.328 0.197 0.000 1.028 340 H CA 1.168 57.361 56.048 0.243 0.000 1.221 340 H CB -0.207 29.648 29.762 0.156 0.000 1.363 340 H HN 0.593 nan 8.280 nan 0.000 0.594 341 E N -0.128 120.240 120.200 0.280 0.000 2.451 341 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 341 E C -0.785 175.678 176.600 -0.228 0.000 1.027 341 E CA -0.215 56.191 56.400 0.011 0.000 0.914 341 E CB 0.498 30.162 29.700 -0.059 0.000 1.054 341 E HN 0.262 nan 8.360 nan 0.000 0.461 342 F N 1.386 121.433 119.950 0.162 0.000 2.495 342 F HA 0.289 4.816 4.527 -0.000 0.000 0.327 342 F C 0.345 176.212 175.800 0.112 0.000 1.103 342 F CA -1.172 56.929 58.000 0.168 0.000 0.949 342 F CB 1.475 40.640 39.000 0.275 0.000 1.142 342 F HN -0.294 nan 8.300 nan 0.000 0.457 343 K N 4.302 124.812 120.400 0.184 0.000 2.284 343 K HA 0.191 4.511 4.320 -0.000 0.000 0.287 343 K C -0.478 176.123 176.600 0.002 0.000 1.081 343 K CA -0.443 55.886 56.287 0.069 0.000 0.910 343 K CB 0.547 33.029 32.500 -0.030 0.000 1.088 343 K HN 0.667 nan 8.250 nan 0.000 0.478 344 K N 2.565 122.919 120.400 -0.076 0.000 2.234 344 K HA 0.138 4.458 4.320 -0.000 0.000 0.282 344 K C -1.085 175.389 176.600 -0.210 0.000 1.039 344 K CA -0.350 55.714 56.287 -0.372 0.000 0.928 344 K CB 1.126 33.308 32.500 -0.530 0.000 1.039 344 K HN 0.412 nan 8.250 nan 0.000 0.470 345 S N 2.483 118.027 115.700 -0.261 0.000 2.594 345 S HA 0.388 4.858 4.470 -0.000 0.000 0.322 345 S C -0.777 173.727 174.600 -0.160 0.000 1.085 345 S CA -0.746 57.378 58.200 -0.128 0.000 1.116 345 S CB 1.392 64.549 63.200 -0.072 0.000 0.979 345 S HN 0.754 nan 8.310 nan 0.000 0.465 346 A N 3.183 125.935 122.820 -0.114 0.000 2.445 346 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 346 A C 0.447 177.958 177.584 -0.122 0.000 1.075 346 A CA -0.213 51.764 52.037 -0.101 0.000 0.777 346 A CB -0.231 18.738 19.000 -0.051 0.000 1.013 346 A HN 0.836 nan 8.150 nan 0.000 0.493 347 K N -0.060 120.232 120.400 -0.180 0.000 3.148 347 K HA -0.136 4.184 4.320 -0.000 0.000 0.267 347 K C -0.031 176.370 176.600 -0.333 0.000 0.996 347 K CA 1.671 57.711 56.287 -0.412 0.000 0.737 347 K CB -2.271 29.703 32.500 -0.877 0.000 1.308 347 K HN 0.886 nan 8.250 nan 0.000 0.470 348 T N -1.764 112.721 114.554 -0.115 0.000 2.838 348 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 348 T C -0.489 174.150 174.700 -0.101 0.000 1.113 348 T CA -0.279 61.775 62.100 -0.076 0.000 1.008 348 T CB 2.572 71.412 68.868 -0.047 0.000 1.259 348 T HN 0.188 nan 8.240 nan 0.000 0.520 349 T N 0.310 114.774 114.554 -0.151 0.000 2.770 349 T HA 0.536 4.886 4.350 -0.000 0.000 0.323 349 T C -2.251 172.357 174.700 -0.153 0.000 1.683 349 T CA -0.594 61.367 62.100 -0.231 0.000 1.024 349 T CB 0.811 69.235 68.868 -0.741 0.000 1.557 349 T HN 0.296 nan 8.240 nan 0.000 0.494 350 L N 2.456 123.602 121.223 -0.130 0.000 2.334 350 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 350 L C -0.447 176.305 176.870 -0.196 0.000 1.020 350 L CA -0.621 54.106 54.840 -0.188 0.000 0.812 350 L CB 1.286 43.180 42.059 -0.276 0.000 1.264 350 L HN 0.606 nan 8.230 nan 0.000 0.439 351 I N 1.881 122.344 120.570 -0.178 0.000 2.382 351 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 351 I C 0.291 176.289 176.117 -0.198 0.000 1.002 351 I CA -0.421 60.793 61.300 -0.143 0.000 1.135 351 I CB 1.201 39.135 38.000 -0.109 0.000 1.288 351 I HN 0.413 nan 8.210 nan 0.000 0.448 352 K N 6.755 127.072 120.400 -0.138 0.000 2.111 352 K HA 0.254 4.574 4.320 -0.000 0.000 0.249 352 K C -0.243 176.274 176.600 -0.137 0.000 1.157 352 K CA -0.265 55.912 56.287 -0.184 0.000 1.048 352 K CB 0.052 32.541 32.500 -0.018 0.000 1.498 352 K HN 0.490 nan 8.250 nan 0.000 0.344 353 I N 3.890 124.357 120.570 -0.172 0.000 2.541 353 I HA 0.177 4.347 4.170 -0.000 0.000 0.295 353 I C -1.319 174.725 176.117 -0.123 0.000 1.137 353 I CA -0.074 61.157 61.300 -0.116 0.000 1.256 353 I CB -0.005 37.938 38.000 -0.095 0.000 1.648 353 I HN 0.497 nan 8.210 nan 0.000 0.570 354 D N 5.338 125.669 120.400 -0.116 0.000 2.192 354 D HA 0.143 4.783 4.640 -0.000 0.000 0.200 354 D C -3.039 173.217 176.300 -0.073 0.000 1.281 354 D CA -0.759 53.180 54.000 -0.102 0.000 0.895 354 D CB 2.181 42.892 40.800 -0.149 0.000 1.643 354 D HN -0.009 nan 8.370 nan 0.000 0.510 355 P HA 0.410 nan 4.420 nan 0.000 0.251 355 P C -0.316 176.985 177.300 0.000 0.000 1.718 355 P CA 0.044 63.140 63.100 -0.007 0.000 1.119 355 P CB 1.193 32.895 31.700 0.002 0.000 1.762 356 A N 3.176 125.998 122.820 0.003 0.000 2.004 356 A HA 0.146 4.466 4.320 -0.000 0.000 0.175 356 A C 0.265 177.868 177.584 0.032 0.000 1.902 356 A CA -0.041 52.004 52.037 0.013 0.000 1.457 356 A CB -0.146 18.851 19.000 -0.006 0.000 1.593 356 A HN 0.389 nan 8.150 nan 0.000 0.363 357 L N -0.475 120.763 121.223 0.026 0.000 2.322 357 L HA 0.730 5.070 4.340 -0.000 0.000 0.279 357 L C -0.421 176.512 176.870 0.104 0.000 1.036 357 L CA -0.775 54.099 54.840 0.057 0.000 0.807 357 L CB 1.262 43.357 42.059 0.061 0.000 1.226 357 L HN 0.045 nan 8.230 nan 0.000 0.433 358 K N 3.000 123.467 120.400 0.112 0.000 2.488 358 K HA 0.672 4.992 4.320 -0.000 0.000 0.255 358 K C -0.670 176.056 176.600 0.210 0.000 1.036 358 K CA -0.687 55.717 56.287 0.194 0.000 0.990 358 K CB 1.299 34.000 32.500 0.335 0.000 1.304 358 K HN 0.621 nan 8.250 nan 0.000 0.505 359 I N 1.824 122.577 120.570 0.305 0.000 2.642 359 I HA 0.063 4.233 4.170 -0.000 0.000 0.273 359 I C -1.110 175.214 176.117 0.345 0.000 1.208 359 I CA -0.701 60.802 61.300 0.340 0.000 1.037 359 I CB 1.572 39.779 38.000 0.346 0.000 1.253 359 I HN 0.399 nan 8.210 nan 0.000 0.504 360 K N 4.407 125.110 120.400 0.505 0.000 2.412 360 K HA 0.249 4.568 4.320 -0.000 0.000 0.284 360 K C 0.046 176.861 176.600 0.359 0.000 1.046 360 K CA 0.342 56.883 56.287 0.423 0.000 0.999 360 K CB 0.519 33.279 32.500 0.432 0.000 0.941 360 K HN 0.568 nan 8.250 nan 0.000 0.474 361 T N 1.658 116.344 114.554 0.221 0.000 2.885 361 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 361 T C -0.824 173.943 174.700 0.112 0.000 1.019 361 T CA -1.008 61.124 62.100 0.054 0.000 1.010 361 T CB 1.399 70.287 68.868 0.034 0.000 1.022 361 T HN 0.612 nan 8.240 nan 0.000 0.466 362 K N 1.422 121.817 120.400 -0.008 0.000 2.572 362 K HA 0.375 4.695 4.320 -0.000 0.000 0.263 362 K C -1.330 175.288 176.600 0.029 0.000 0.932 362 K CA -0.921 55.429 56.287 0.105 0.000 0.838 362 K CB 1.649 34.386 32.500 0.394 0.000 1.366 362 K HN 0.668 nan 8.250 nan 0.000 0.425 363 K N 2.008 122.441 120.400 0.056 0.000 2.401 363 K HA 0.395 4.715 4.320 -0.000 0.000 0.278 363 K C -0.632 176.011 176.600 0.071 0.000 1.018 363 K CA -0.637 55.678 56.287 0.047 0.000 0.981 363 K CB 1.219 33.743 32.500 0.040 0.000 0.933 363 K HN 0.275 nan 8.250 nan 0.000 0.477 364 V N 1.723 121.687 119.914 0.085 0.000 3.264 364 V HA 0.023 4.143 4.120 -0.000 0.000 0.294 364 V C 0.171 176.327 176.094 0.104 0.000 1.429 364 V CA -0.813 61.535 62.300 0.079 0.000 1.053 364 V CB 2.308 34.165 31.823 0.057 0.000 1.128 364 V HN 0.963 nan 8.190 nan 0.000 0.452 365 N N -0.313 118.412 118.700 0.040 0.000 2.178 365 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 365 N C 0.461 175.985 175.510 0.024 0.000 1.048 365 N CA 1.241 54.319 53.050 0.047 0.000 0.855 365 N CB 0.233 38.724 38.487 0.007 0.000 1.028 365 N HN 0.863 nan 8.380 nan 0.000 0.441 366 T N -2.709 111.751 114.554 -0.157 0.000 2.952 366 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 366 T C 0.853 175.054 174.700 -0.831 0.000 1.024 366 T CA -0.613 61.276 62.100 -0.352 0.000 1.029 366 T CB 1.885 70.630 68.868 -0.205 0.000 1.094 366 T HN 0.113 nan 8.240 nan 0.000 0.515 367 A N 0.703 122.905 122.820 -1.031 0.000 1.969 367 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 367 A C 1.736 178.937 177.584 -0.637 0.000 1.169 367 A CA 1.568 52.953 52.037 -1.086 0.000 0.635 367 A CB -1.134 17.497 19.000 -0.615 0.000 0.810 367 A HN 0.916 nan 8.150 nan 0.000 0.445 368 D N -0.188 119.960 120.400 -0.419 0.000 2.149 368 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 368 D C 2.124 178.245 176.300 -0.298 0.000 0.990 368 D CA 1.481 55.312 54.000 -0.281 0.000 0.839 368 D CB -0.251 40.454 40.800 -0.158 0.000 0.948 368 D HN 0.575 nan 8.370 nan 0.000 0.460 369 Q N -0.418 119.195 119.800 -0.311 0.000 2.124 369 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 369 Q C 2.188 178.033 176.000 -0.258 0.000 0.977 369 Q CA 1.068 56.733 55.803 -0.230 0.000 0.850 369 Q CB -0.162 28.471 28.738 -0.175 0.000 0.901 369 Q HN 0.408 nan 8.270 nan 0.000 0.429 370 c N 0.114 118.417 118.600 -0.494 0.000 2.446 370 c HA -0.067 4.503 4.570 -0.000 0.000 0.277 370 c C 2.823 176.361 174.090 -0.920 0.000 1.275 370 c CA 0.496 56.425 56.329 -0.668 0.000 1.727 370 c CB -1.209 40.482 42.510 -1.365 0.000 2.010 370 c HN 0.608 nan 8.230 nan 0.000 0.486 371 A N 2.293 124.511 122.820 -1.004 0.000 1.842 371 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 371 A C 1.856 179.351 177.584 -0.148 0.000 1.206 371 A CA 2.437 54.103 52.037 -0.619 0.000 0.630 371 A CB -0.903 17.890 19.000 -0.344 0.000 0.839 371 A HN 0.619 nan 8.150 nan 0.000 0.447 372 N N -0.514 118.125 118.700 -0.101 0.000 2.149 372 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 372 N C 1.728 177.190 175.510 -0.080 0.000 1.019 372 N CA 1.427 54.461 53.050 -0.027 0.000 0.857 372 N CB -0.511 37.948 38.487 -0.048 0.000 0.997 372 N HN 0.558 nan 8.380 nan 0.000 0.426 373 R N -0.000 120.393 120.500 -0.178 0.000 2.148 373 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 373 R C 2.068 178.154 176.300 -0.357 0.000 1.103 373 R CA 0.788 56.687 56.100 -0.335 0.000 0.983 373 R CB -0.364 29.606 30.300 -0.550 0.000 0.874 373 R HN 0.321 nan 8.270 nan 0.000 0.451 374 c N -0.456 118.053 118.600 -0.152 0.000 2.522 374 c HA 0.048 4.618 4.570 -0.000 0.000 0.280 374 c C 2.509 176.706 174.090 0.179 0.000 1.303 374 c CA 1.041 57.407 56.329 0.062 0.000 1.709 374 c CB -0.574 42.147 42.510 0.353 0.000 2.071 374 c HN 0.498 nan 8.230 nan 0.000 0.492 375 T N 0.667 115.377 114.554 0.259 0.000 2.708 375 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 375 T C 1.881 176.631 174.700 0.084 0.000 1.037 375 T CA 1.368 63.597 62.100 0.215 0.000 1.146 375 T CB -0.316 68.695 68.868 0.240 0.000 0.865 375 T HN 0.580 nan 8.240 nan 0.000 0.435 376 R N 0.905 121.417 120.500 0.020 0.000 2.276 376 R HA 0.137 4.477 4.340 -0.000 0.000 0.203 376 R C 0.657 176.924 176.300 -0.056 0.000 1.017 376 R CA 0.231 56.318 56.100 -0.023 0.000 1.010 376 R CB -0.320 29.950 30.300 -0.050 0.000 0.900 376 R HN 0.435 nan 8.270 nan 0.000 0.469 377 N N 1.211 119.863 118.700 -0.079 0.000 2.714 377 N HA -0.207 4.533 4.740 -0.000 0.000 0.253 377 N C -0.900 174.498 175.510 -0.185 0.000 1.024 377 N CA 0.493 53.468 53.050 -0.125 0.000 0.726 377 N CB -0.340 38.120 38.487 -0.045 0.000 0.908 377 N HN 0.177 nan 8.380 nan 0.000 0.542 378 K N -0.036 120.216 120.400 -0.247 0.000 2.156 378 K HA 0.438 4.758 4.320 -0.000 0.000 0.271 378 K C 1.234 177.639 176.600 -0.325 0.000 0.995 378 K CA 0.231 56.373 56.287 -0.242 0.000 0.890 378 K CB 0.760 33.135 32.500 -0.208 0.000 1.073 378 K HN 0.319 nan 8.250 nan 0.000 0.454 379 G N 2.924 111.568 108.800 -0.260 0.000 2.205 379 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.269 379 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.269 379 G C -0.142 174.549 174.900 -0.348 0.000 0.977 379 G CA 0.671 45.610 45.100 -0.269 0.000 0.652 379 G HN 0.477 nan 8.290 nan 0.000 0.539 380 L N 0.923 121.891 121.223 -0.426 0.000 2.296 380 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 380 L C -0.915 175.600 176.870 -0.592 0.000 1.023 380 L CA -2.062 52.406 54.840 -0.621 0.000 0.812 380 L CB 1.864 43.513 42.059 -0.683 0.000 1.223 380 L HN -0.086 nan 8.230 nan 0.000 0.421 381 P HA 0.042 nan 4.420 nan 0.000 0.256 381 P C -0.734 176.418 177.300 -0.246 0.000 1.335 381 P CA 0.408 63.278 63.100 -0.384 0.000 0.808 381 P CB -0.167 31.393 31.700 -0.234 0.000 1.305 382 F N -3.950 115.992 119.950 -0.015 0.000 3.090 382 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 382 F C -0.639 175.147 175.800 -0.023 0.000 1.189 382 F CA -1.609 56.388 58.000 -0.006 0.000 0.907 382 F CB -0.423 38.587 39.000 0.016 0.000 1.445 382 F HN -0.514 nan 8.300 nan 0.000 0.500 383 T N 1.132 115.894 114.554 0.346 0.000 2.727 383 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 383 T C -0.364 174.446 174.700 0.183 0.000 0.915 383 T CA -0.191 62.003 62.100 0.157 0.000 1.066 383 T CB 0.047 68.915 68.868 0.000 0.000 0.891 383 T HN 0.842 nan 8.240 nan 0.000 0.516 384 c N 5.788 124.523 118.600 0.225 0.000 2.595 384 c HA 0.175 4.745 4.570 -0.000 0.000 0.374 384 c C 1.545 175.713 174.090 0.130 0.000 1.250 384 c CA -0.292 56.191 56.329 0.258 0.000 1.595 384 c CB -1.645 41.018 42.510 0.255 0.000 2.257 384 c HN 0.914 nan 8.230 nan 0.000 0.568 385 K N 3.484 123.881 120.400 -0.004 0.000 2.334 385 K HA 0.355 4.675 4.320 -0.000 0.000 0.195 385 K C 0.539 177.256 176.600 0.194 0.000 1.045 385 K CA 0.522 56.776 56.287 -0.055 0.000 1.004 385 K CB 0.341 32.664 32.500 -0.295 0.000 0.837 385 K HN 0.696 nan 8.250 nan 0.000 0.510 386 A N 1.199 124.164 122.820 0.243 0.000 2.610 386 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 386 A C -1.873 175.906 177.584 0.324 0.000 1.086 386 A CA -0.848 51.378 52.037 0.314 0.000 0.677 386 A CB 0.989 20.142 19.000 0.256 0.000 1.278 386 A HN 0.188 nan 8.150 nan 0.000 0.414 387 F N -0.445 119.561 119.950 0.093 0.000 2.604 387 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 387 F C -1.633 174.092 175.800 -0.126 0.000 1.136 387 F CA -1.019 56.830 58.000 -0.251 0.000 0.989 387 F CB 0.914 39.749 39.000 -0.275 0.000 1.258 387 F HN 0.381 nan 8.300 nan 0.000 0.451 388 V N 4.816 124.657 119.914 -0.121 0.000 2.427 388 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 388 V C -0.883 175.332 176.094 0.202 0.000 1.034 388 V CA -0.528 61.817 62.300 0.074 0.000 0.893 388 V CB 1.389 33.247 31.823 0.058 0.000 0.982 388 V HN 0.713 nan 8.190 nan 0.000 0.452 389 F N 4.619 124.681 119.950 0.186 0.000 2.404 389 F HA 0.478 5.005 4.527 -0.000 0.000 0.354 389 F C 0.057 175.959 175.800 0.170 0.000 1.122 389 F CA -1.534 56.546 58.000 0.133 0.000 1.080 389 F CB 1.153 40.259 39.000 0.176 0.000 1.131 389 F HN 0.546 nan 8.300 nan 0.000 0.471 390 D N 5.914 126.078 120.400 -0.394 0.000 2.374 390 D HA 0.128 4.767 4.640 -0.000 0.000 0.240 390 D C 0.787 176.549 176.300 -0.896 0.000 1.229 390 D CA 0.138 53.913 54.000 -0.375 0.000 0.895 390 D CB 0.917 41.624 40.800 -0.154 0.000 1.046 390 D HN 0.677 nan 8.370 nan 0.000 0.498 391 K N 2.507 122.485 120.400 -0.703 0.000 2.026 391 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 391 K C 1.843 178.208 176.600 -0.392 0.000 1.048 391 K CA 1.446 57.397 56.287 -0.561 0.000 0.929 391 K CB -0.016 32.331 32.500 -0.255 0.000 0.713 391 K HN 0.444 nan 8.250 nan 0.000 0.439 392 A N 1.884 124.493 122.820 -0.352 0.000 1.824 392 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 392 A C 1.922 179.387 177.584 -0.199 0.000 1.209 392 A CA 1.417 53.310 52.037 -0.241 0.000 0.614 392 A CB -0.569 18.287 19.000 -0.240 0.000 0.852 392 A HN 0.215 nan 8.150 nan 0.000 0.447 393 R N -0.332 120.048 120.500 -0.200 0.000 2.357 393 R HA 0.044 4.384 4.340 -0.000 0.000 0.202 393 R C -0.240 175.976 176.300 -0.139 0.000 1.047 393 R CA 0.520 56.540 56.100 -0.132 0.000 1.034 393 R CB -0.396 29.849 30.300 -0.091 0.000 0.875 393 R HN 0.483 nan 8.270 nan 0.000 0.473 394 K N 2.056 122.312 120.400 -0.240 0.000 4.418 394 K HA -0.240 4.080 4.320 -0.000 0.000 0.285 394 K C -0.719 175.858 176.600 -0.039 0.000 0.874 394 K CA 0.949 57.112 56.287 -0.207 0.000 0.844 394 K CB -0.807 31.688 32.500 -0.007 0.000 1.691 394 K HN 0.512 nan 8.250 nan 0.000 0.433 395 Q N -0.784 118.938 119.800 -0.130 0.000 2.534 395 Q HA 0.570 4.910 4.340 -0.000 0.000 0.290 395 Q C -0.941 175.053 176.000 -0.010 0.000 0.991 395 Q CA -1.254 54.553 55.803 0.007 0.000 0.783 395 Q CB 1.443 30.150 28.738 -0.051 0.000 1.470 395 Q HN 0.226 nan 8.270 nan 0.000 0.406 396 c N 0.832 119.290 118.600 -0.236 0.000 2.365 396 c HA 0.736 5.306 4.570 -0.000 0.000 0.349 396 c C -0.482 173.130 174.090 -0.797 0.000 1.191 396 c CA -0.643 55.307 56.329 -0.632 0.000 2.114 396 c CB 0.211 41.800 42.510 -1.536 0.000 2.367 396 c HN 0.685 nan 8.230 nan 0.000 0.530 397 L N 2.571 123.317 121.223 -0.795 0.000 2.433 397 L HA 0.319 4.659 4.340 -0.000 0.000 0.256 397 L C -0.493 175.739 176.870 -1.064 0.000 1.063 397 L CA 0.109 54.505 54.840 -0.740 0.000 0.922 397 L CB 0.187 41.911 42.059 -0.557 0.000 1.238 397 L HN 0.675 nan 8.230 nan 0.000 0.466 398 W N 3.064 124.157 121.300 -0.346 0.000 2.368 398 W HA 0.222 4.882 4.660 0.000 0.000 0.316 398 W C -0.383 176.006 176.519 -0.217 0.000 1.375 398 W CA -0.235 56.978 57.345 -0.220 0.000 1.261 398 W CB 0.295 29.776 29.460 0.034 0.000 1.298 398 W HN 0.179 nan 8.180 nan 0.000 0.539 399 F N 4.099 124.049 119.950 -0.001 0.000 2.492 399 F HA 0.323 4.850 4.527 -0.000 0.000 0.327 399 F C -1.226 174.182 175.800 -0.653 0.000 1.079 399 F CA -3.268 54.383 58.000 -0.581 0.000 0.967 399 F CB 0.890 39.239 39.000 -1.086 0.000 1.169 399 F HN 0.074 nan 8.300 nan 0.000 0.472 400 P HA 0.105 nan 4.420 nan 0.000 0.262 400 P C -0.819 176.337 177.300 -0.241 0.000 1.304 400 P CA 0.493 63.233 63.100 -0.600 0.000 0.859 400 P CB 0.025 31.229 31.700 -0.826 0.000 1.310 401 F N -0.988 118.893 119.950 -0.115 0.000 2.715 401 F HA 0.705 5.232 4.527 -0.000 0.000 0.318 401 F C -0.756 175.025 175.800 -0.032 0.000 1.141 401 F CA -1.497 56.441 58.000 -0.102 0.000 0.950 401 F CB 0.259 39.170 39.000 -0.148 0.000 1.374 401 F HN -0.271 nan 8.300 nan 0.000 0.477 402 N N -1.500 117.351 118.700 0.251 0.000 3.038 402 N HA 0.307 5.047 4.740 -0.000 0.000 0.307 402 N C 0.166 175.780 175.510 0.175 0.000 1.441 402 N CA -0.345 52.809 53.050 0.174 0.000 0.772 402 N CB 0.690 39.253 38.487 0.127 0.000 1.651 402 N HN 0.740 nan 8.380 nan 0.000 0.593 403 S N -1.183 114.571 115.700 0.091 0.000 2.528 403 S HA -0.110 4.360 4.470 -0.000 0.000 0.244 403 S C 0.926 175.534 174.600 0.013 0.000 0.982 403 S CA 0.828 59.050 58.200 0.036 0.000 0.953 403 S CB -0.727 62.481 63.200 0.013 0.000 0.754 403 S HN 0.577 nan 8.310 nan 0.000 0.529 404 M N 1.231 120.849 119.600 0.030 0.000 2.313 404 M HA 0.290 4.770 4.480 -0.000 0.000 0.273 404 M C -0.157 176.145 176.300 0.004 0.000 1.049 404 M CA -0.119 55.186 55.300 0.009 0.000 1.004 404 M CB 0.783 33.391 32.600 0.013 0.000 1.461 404 M HN 0.047 nan 8.290 nan 0.000 0.514 405 S N 1.505 117.210 115.700 0.009 0.000 2.510 405 S HA 0.137 4.607 4.470 -0.000 0.000 0.279 405 S C 0.572 175.114 174.600 -0.097 0.000 1.284 405 S CA -0.598 57.587 58.200 -0.024 0.000 1.059 405 S CB 0.515 63.718 63.200 0.006 0.000 0.901 405 S HN 0.494 nan 8.310 nan 0.000 0.491 406 S N 2.719 118.372 115.700 -0.078 0.000 2.560 406 S HA 0.445 4.914 4.470 -0.000 0.000 0.323 406 S C 1.182 175.699 174.600 -0.139 0.000 1.191 406 S CA 0.014 58.160 58.200 -0.089 0.000 1.231 406 S CB -0.428 62.737 63.200 -0.058 0.000 1.224 406 S HN 1.148 nan 8.310 nan 0.000 0.545 407 G N 2.223 110.920 108.800 -0.173 0.000 3.505 407 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.210 407 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.210 407 G C 0.066 174.796 174.900 -0.282 0.000 1.047 407 G CA -0.070 44.900 45.100 -0.217 0.000 0.884 407 G HN 1.692 nan 8.290 nan 0.000 0.434 408 V N -0.877 118.817 119.914 -0.367 0.000 3.295 408 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 408 V C -0.152 175.811 176.094 -0.218 0.000 1.068 408 V CA -0.728 61.337 62.300 -0.392 0.000 1.062 408 V CB 1.469 32.920 31.823 -0.619 0.000 1.162 408 V HN 0.325 nan 8.190 nan 0.000 0.456 409 K N 0.457 120.749 120.400 -0.180 0.000 2.502 409 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 409 K C -1.573 174.969 176.600 -0.097 0.000 0.938 409 K CA -0.913 55.306 56.287 -0.113 0.000 0.819 409 K CB 2.559 35.003 32.500 -0.094 0.000 1.333 409 K HN 0.909 nan 8.250 nan 0.000 0.434 410 K N 1.089 121.450 120.400 -0.064 0.000 2.221 410 K HA 0.404 4.724 4.320 -0.000 0.000 0.258 410 K C -0.806 175.779 176.600 -0.025 0.000 0.944 410 K CA -0.884 55.371 56.287 -0.052 0.000 0.823 410 K CB 1.834 34.314 32.500 -0.034 0.000 1.113 410 K HN 0.633 nan 8.250 nan 0.000 0.431 411 E N 2.193 122.378 120.200 -0.025 0.000 2.433 411 E HA 0.372 4.722 4.350 -0.000 0.000 0.273 411 E C -1.271 175.378 176.600 0.082 0.000 0.950 411 E CA -1.072 55.349 56.400 0.036 0.000 0.796 411 E CB 1.070 30.789 29.700 0.032 0.000 1.330 411 E HN 0.449 nan 8.360 nan 0.000 0.455 412 F N 0.345 120.289 119.950 -0.010 0.000 2.375 412 F HA 0.588 5.114 4.527 -0.000 0.000 0.313 412 F C 0.266 176.109 175.800 0.072 0.000 1.176 412 F CA 1.098 59.096 58.000 -0.004 0.000 1.142 412 F CB 1.590 40.554 39.000 -0.061 0.000 1.275 412 F HN 0.635 nan 8.300 nan 0.000 0.544 413 G N 2.461 110.919 108.800 -0.570 0.000 1.788 413 G HA2 0.056 4.016 3.960 -0.000 0.000 0.267 413 G HA3 0.056 4.016 3.960 -0.000 0.000 0.267 413 G C -0.297 174.247 174.900 -0.593 0.000 1.786 413 G CA -0.667 44.303 45.100 -0.216 0.000 0.915 413 G HN 0.838 nan 8.290 nan 0.000 0.625 414 H N 1.450 120.293 119.070 -0.378 0.000 2.492 414 H HA -0.164 4.392 4.556 0.000 0.000 0.296 414 H C 2.026 177.196 175.328 -0.264 0.000 1.095 414 H CA 1.650 57.526 56.048 -0.287 0.000 1.281 414 H CB 0.429 30.160 29.762 -0.053 0.000 1.374 414 H HN 0.773 nan 8.280 nan 0.000 0.545 415 E N 0.327 120.371 120.200 -0.261 0.000 2.489 415 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 415 E C -0.417 175.864 176.600 -0.531 0.000 1.057 415 E CA -0.131 56.015 56.400 -0.424 0.000 0.866 415 E CB 0.168 29.517 29.700 -0.585 0.000 0.916 415 E HN 0.106 nan 8.360 nan 0.000 0.500 416 F N 1.056 120.914 119.950 -0.154 0.000 2.523 416 F HA 0.515 5.042 4.527 0.000 0.000 0.329 416 F C -0.303 175.432 175.800 -0.108 0.000 1.061 416 F CA -1.296 56.627 58.000 -0.128 0.000 0.967 416 F CB 1.692 40.617 39.000 -0.126 0.000 1.218 416 F HN -0.200 nan 8.300 nan 0.000 0.480 417 D N 1.711 122.236 120.400 0.208 0.000 2.890 417 D HA 0.338 4.978 4.640 -0.000 0.000 0.233 417 D C -1.539 174.786 176.300 0.041 0.000 1.306 417 D CA -0.304 53.738 54.000 0.070 0.000 0.929 417 D CB 2.290 43.199 40.800 0.181 0.000 1.512 417 D HN 0.278 nan 8.370 nan 0.000 0.568 418 L N 2.846 123.983 121.223 -0.143 0.000 2.325 418 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 418 L C -1.609 175.027 176.870 -0.390 0.000 1.054 418 L CA -0.274 54.490 54.840 -0.126 0.000 0.804 418 L CB 0.651 42.675 42.059 -0.058 0.000 1.200 418 L HN 0.281 nan 8.230 nan 0.000 0.436 419 Y N 2.706 122.762 120.300 -0.406 0.000 2.329 419 Y HA 0.461 5.011 4.550 -0.000 0.000 0.328 419 Y C -0.461 175.383 175.900 -0.093 0.000 0.992 419 Y CA -0.659 57.187 58.100 -0.424 0.000 1.151 419 Y CB 1.542 39.264 38.460 -1.231 0.000 1.150 419 Y HN 0.556 nan 8.280 nan 0.000 0.450 420 E N 2.119 122.451 120.200 0.219 0.000 2.133 420 E HA 0.168 4.518 4.350 -0.000 0.000 0.274 420 E C -0.746 176.025 176.600 0.284 0.000 0.930 420 E CA -1.015 55.533 56.400 0.246 0.000 0.770 420 E CB 1.001 30.773 29.700 0.120 0.000 1.104 420 E HN 0.393 nan 8.360 nan 0.000 0.403 421 N N 2.917 121.807 118.700 0.316 0.000 2.411 421 N HA -0.082 4.658 4.740 -0.000 0.000 0.265 421 N C 0.462 176.002 175.510 0.049 0.000 1.266 421 N CA 0.518 53.597 53.050 0.048 0.000 0.889 421 N CB 0.622 39.260 38.487 0.251 0.000 1.069 421 N HN 0.410 nan 8.380 nan 0.000 0.476 422 K N 2.025 122.366 120.400 -0.099 0.000 2.360 422 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 422 K C 0.257 176.786 176.600 -0.119 0.000 1.046 422 K CA 0.774 57.010 56.287 -0.086 0.000 0.945 422 K CB 0.248 32.687 32.500 -0.102 0.000 0.750 422 K HN 0.574 nan 8.250 nan 0.000 0.464 423 D N -0.118 120.171 120.400 -0.186 0.000 2.310 423 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 423 D C 0.634 176.547 176.300 -0.645 0.000 0.965 423 D CA 1.130 54.872 54.000 -0.429 0.000 0.879 423 D CB 0.130 40.578 40.800 -0.587 0.000 0.921 423 D HN 0.321 nan 8.370 nan 0.000 0.510 424 Y N -0.356 119.939 120.300 -0.008 0.000 2.584 424 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 424 Y C 0.524 176.423 175.900 -0.002 0.000 1.177 424 Y CA -0.282 57.825 58.100 0.010 0.000 1.216 424 Y CB 0.594 39.077 38.460 0.037 0.000 1.172 424 Y HN -0.217 nan 8.280 nan 0.000 0.529 425 I N 1.300 121.887 120.570 0.029 0.000 2.354 425 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 425 I C 0.281 176.373 176.117 -0.042 0.000 1.007 425 I CA -0.856 60.434 61.300 -0.017 0.000 1.167 425 I CB 1.044 39.002 38.000 -0.070 0.000 1.320 425 I HN 0.015 nan 8.210 nan 0.000 0.458 426 R N 4.931 125.421 120.500 -0.017 0.000 2.494 426 R HA -0.102 4.238 4.340 -0.000 0.000 0.291 426 R C 0.740 177.068 176.300 0.046 0.000 0.953 426 R CA 0.355 56.461 56.100 0.009 0.000 1.098 426 R CB 0.367 30.687 30.300 0.033 0.000 0.911 426 R HN 0.728 nan 8.270 nan 0.000 0.407 427 N N 3.245 121.980 118.700 0.058 0.000 2.230 427 N HA 0.022 4.762 4.740 -0.000 0.000 0.202 427 N C -0.450 175.138 175.510 0.130 0.000 1.119 427 N CA -0.345 52.780 53.050 0.125 0.000 0.851 427 N CB -0.073 38.444 38.487 0.051 0.000 0.990 427 N HN 0.497 nan 8.380 nan 0.000 0.497 428 c N -0.262 118.396 118.600 0.098 0.000 2.848 428 c HA 0.855 5.425 4.570 -0.000 0.000 0.317 428 c C 0.428 174.548 174.090 0.051 0.000 1.260 428 c CA -1.771 54.580 56.329 0.036 0.000 1.656 428 c CB 0.543 43.061 42.510 0.012 0.000 2.174 428 c HN 0.349 nan 8.230 nan 0.000 0.479 429 I N -0.612 119.950 120.570 -0.013 0.000 2.607 429 I HA 0.737 4.907 4.170 -0.000 0.000 0.305 429 I C -0.903 175.219 176.117 0.008 0.000 0.995 429 I CA -0.953 60.348 61.300 0.001 0.000 1.148 429 I CB 1.396 39.352 38.000 -0.074 0.000 1.323 429 I HN 0.627 nan 8.210 nan 0.000 0.461 430 I N 4.383 124.967 120.570 0.024 0.000 2.389 430 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 430 I C 0.875 177.002 176.117 0.016 0.000 0.999 430 I CA -0.025 61.285 61.300 0.018 0.000 1.129 430 I CB 1.200 39.214 38.000 0.024 0.000 1.288 430 I HN 1.125 nan 8.210 nan 0.000 0.444 431 G N 6.573 115.379 108.800 0.009 0.000 2.536 431 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.277 431 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.277 431 G C 0.523 175.428 174.900 0.008 0.000 1.155 431 G CA 0.237 45.343 45.100 0.010 0.000 0.960 431 G HN 0.632 nan 8.290 nan 0.000 0.544 432 K N 1.697 122.107 120.400 0.016 0.000 2.358 432 K HA 0.460 4.780 4.320 -0.000 0.000 0.197 432 K C 1.466 178.080 176.600 0.023 0.000 1.025 432 K CA 0.814 57.112 56.287 0.018 0.000 1.104 432 K CB 0.553 33.068 32.500 0.026 0.000 0.855 432 K HN 1.987 nan 8.250 nan 0.000 0.531 433 G N 2.422 111.238 108.800 0.027 0.000 2.160 433 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 433 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 433 G C 0.552 175.499 174.900 0.079 0.000 1.022 433 G CA 0.413 45.540 45.100 0.045 0.000 0.741 433 G HN 0.288 nan 8.290 nan 0.000 0.508 434 R N 1.005 121.542 120.500 0.062 0.000 2.148 434 R HA 0.082 4.422 4.340 -0.000 0.000 0.227 434 R C 2.641 178.974 176.300 0.055 0.000 1.103 434 R CA 1.809 57.942 56.100 0.056 0.000 0.983 434 R CB -0.380 29.950 30.300 0.050 0.000 0.874 434 R HN 0.705 nan 8.270 nan 0.000 0.451 435 S N -0.958 114.781 115.700 0.066 0.000 2.575 435 S HA 0.048 4.518 4.470 -0.000 0.000 0.215 435 S C 0.177 174.815 174.600 0.064 0.000 0.966 435 S CA -0.640 57.590 58.200 0.051 0.000 0.911 435 S CB -0.328 62.896 63.200 0.041 0.000 0.780 435 S HN 0.301 nan 8.310 nan 0.000 0.514 436 Y N 3.584 123.867 120.300 -0.028 0.000 2.729 436 Y HA 0.159 4.709 4.550 -0.000 0.000 0.331 436 Y C 0.739 176.608 175.900 -0.050 0.000 1.208 436 Y CA 0.057 58.135 58.100 -0.037 0.000 1.521 436 Y CB 0.340 38.779 38.460 -0.034 0.000 1.233 436 Y HN 0.074 nan 8.280 nan 0.000 0.539 437 K N 5.171 125.185 120.400 -0.644 0.000 2.592 437 K HA 0.233 4.553 4.320 -0.000 0.000 0.203 437 K C 0.616 176.734 176.600 -0.803 0.000 1.070 437 K CA 0.135 56.086 56.287 -0.559 0.000 1.062 437 K CB 0.691 33.032 32.500 -0.265 0.000 0.814 437 K HN 0.861 nan 8.250 nan 0.000 0.502 438 G N 0.935 108.798 108.800 -1.561 0.000 2.653 438 G HA2 0.026 3.986 3.960 -0.000 0.000 0.265 438 G HA3 0.026 3.986 3.960 -0.000 0.000 0.265 438 G C 0.802 175.251 174.900 -0.751 0.000 1.237 438 G CA -0.032 44.468 45.100 -1.000 0.000 0.946 438 G HN 0.156 nan 8.290 nan 0.000 0.522 439 T N -2.837 111.450 114.554 -0.446 0.000 3.134 439 T HA 0.251 4.601 4.350 -0.000 0.000 0.260 439 T C 0.515 175.201 174.700 -0.024 0.000 1.027 439 T CA -0.343 61.433 62.100 -0.541 0.000 0.913 439 T CB 0.006 68.639 68.868 -0.391 0.000 1.046 439 T HN 0.215 nan 8.240 nan 0.000 0.553 440 V N 3.607 123.602 119.914 0.136 0.000 2.540 440 V HA 0.288 4.408 4.120 -0.000 0.000 0.297 440 V C 1.019 177.249 176.094 0.227 0.000 1.024 440 V CA 0.598 63.002 62.300 0.174 0.000 1.105 440 V CB 0.677 32.589 31.823 0.149 0.000 0.938 440 V HN 0.767 nan 8.190 nan 0.000 0.482 441 S N 3.857 119.667 115.700 0.184 0.000 2.977 441 S HA 0.499 4.969 4.470 -0.000 0.000 0.250 441 S C -0.597 174.047 174.600 0.074 0.000 1.005 441 S CA -0.387 57.911 58.200 0.163 0.000 1.081 441 S CB -0.031 63.291 63.200 0.203 0.000 1.018 441 S HN 0.383 nan 8.310 nan 0.000 0.539 442 I N 2.489 123.095 120.570 0.059 0.000 2.608 442 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 442 I C 0.500 176.631 176.117 0.022 0.000 1.049 442 I CA -0.085 61.234 61.300 0.032 0.000 1.063 442 I CB 2.403 40.422 38.000 0.032 0.000 1.248 442 I HN 0.382 nan 8.210 nan 0.000 0.424 443 T N 1.205 115.766 114.554 0.011 0.000 2.770 443 T HA 0.266 4.616 4.350 -0.000 0.000 0.281 443 T C 1.105 175.808 174.700 0.004 0.000 0.981 443 T CA -0.418 61.688 62.100 0.010 0.000 0.955 443 T CB 0.694 69.565 68.868 0.004 0.000 1.060 443 T HN 0.634 nan 8.240 nan 0.000 0.531 444 K N -0.135 120.266 120.400 0.001 0.000 2.211 444 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 444 K C 1.949 178.544 176.600 -0.008 0.000 1.047 444 K CA 1.186 57.470 56.287 -0.005 0.000 0.935 444 K CB -0.372 32.124 32.500 -0.008 0.000 0.728 444 K HN 0.528 nan 8.250 nan 0.000 0.452 445 S N -0.814 114.880 115.700 -0.010 0.000 2.593 445 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 445 S C 0.755 175.351 174.600 -0.006 0.000 0.966 445 S CA 0.523 58.716 58.200 -0.012 0.000 0.914 445 S CB 0.813 64.002 63.200 -0.018 0.000 0.776 445 S HN 0.635 nan 8.310 nan 0.000 0.523 446 G N 1.606 110.405 108.800 -0.002 0.000 2.132 446 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.234 446 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.234 446 G C -0.048 174.855 174.900 0.005 0.000 0.989 446 G CA -0.305 44.797 45.100 0.003 0.000 0.676 446 G HN 0.492 nan 8.290 nan 0.000 0.522 447 I N 0.539 121.112 120.570 0.004 0.000 2.396 447 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 447 I C 0.832 176.954 176.117 0.008 0.000 0.999 447 I CA -0.829 60.475 61.300 0.007 0.000 1.310 447 I CB 1.463 39.467 38.000 0.007 0.000 1.404 447 I HN 0.097 nan 8.210 nan 0.000 0.496 448 K N 5.175 125.582 120.400 0.010 0.000 2.401 448 K HA 0.192 4.512 4.320 -0.000 0.000 0.278 448 K C -0.729 175.867 176.600 -0.007 0.000 1.018 448 K CA -0.440 55.851 56.287 0.007 0.000 0.981 448 K CB 0.550 33.056 32.500 0.010 0.000 0.933 448 K HN 0.655 nan 8.250 nan 0.000 0.477 449 c N 3.545 122.127 118.600 -0.029 0.000 2.652 449 c HA 0.074 4.644 4.570 -0.000 0.000 0.412 449 c C 0.460 174.486 174.090 -0.106 0.000 1.294 449 c CA -0.459 55.817 56.329 -0.089 0.000 2.127 449 c CB 0.402 42.827 42.510 -0.142 0.000 2.691 449 c HN 0.799 nan 8.230 nan 0.000 0.615 450 Q N 2.791 122.513 119.800 -0.129 0.000 2.259 450 Q HA 0.287 4.627 4.340 -0.000 0.000 0.249 450 Q C -2.452 173.401 176.000 -0.246 0.000 0.914 450 Q CA -1.198 54.545 55.803 -0.101 0.000 0.904 450 Q CB 0.905 29.655 28.738 0.020 0.000 1.213 450 Q HN 0.439 nan 8.270 nan 0.000 0.428 451 P HA -0.058 nan 4.420 nan 0.000 0.268 451 P C -0.601 176.646 177.300 -0.089 0.000 1.204 451 P CA 0.164 63.181 63.100 -0.139 0.000 0.768 451 P CB 0.283 31.965 31.700 -0.030 0.000 0.842 452 W N 1.673 123.003 121.300 0.050 0.000 2.374 452 W HA -0.150 4.510 4.660 -0.000 0.000 0.288 452 W C 2.213 178.903 176.519 0.286 0.000 1.218 452 W CA 1.618 59.048 57.345 0.141 0.000 1.245 452 W CB -1.031 28.474 29.460 0.075 0.000 1.126 452 W HN 0.336 nan 8.180 nan 0.000 0.545 453 S N -1.400 114.512 115.700 0.354 0.000 2.607 453 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 453 S C 0.843 175.550 174.600 0.178 0.000 0.969 453 S CA 0.125 58.475 58.200 0.250 0.000 0.927 453 S CB -0.165 63.136 63.200 0.167 0.000 0.772 453 S HN 0.000 nan 8.310 nan 0.000 0.533 454 S N 0.590 116.404 115.700 0.190 0.000 2.541 454 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 454 S C 0.672 175.350 174.600 0.131 0.000 1.196 454 S CA -0.786 57.484 58.200 0.115 0.000 1.062 454 S CB 0.662 63.902 63.200 0.068 0.000 1.009 454 S HN 0.271 nan 8.310 nan 0.000 0.502 455 M N 3.996 123.614 119.600 0.029 0.000 2.371 455 M HA 0.321 4.801 4.480 -0.000 0.000 0.246 455 M C -0.068 176.222 176.300 -0.017 0.000 1.103 455 M CA 0.355 55.641 55.300 -0.024 0.000 1.010 455 M CB -0.953 31.608 32.600 -0.064 0.000 1.457 455 M HN 0.645 nan 8.290 nan 0.000 0.486 456 I N -2.379 118.181 120.570 -0.016 0.000 2.647 456 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 456 I C -2.029 174.041 176.117 -0.079 0.000 1.078 456 I CA -1.944 59.316 61.300 -0.067 0.000 1.048 456 I CB 2.356 40.323 38.000 -0.056 0.000 1.239 456 I HN -0.251 nan 8.210 nan 0.000 0.421 457 P HA -0.045 nan 4.420 nan 0.000 0.233 457 P C -0.186 176.812 177.300 -0.503 0.000 1.167 457 P CA 1.097 63.978 63.100 -0.363 0.000 0.770 457 P CB 0.071 31.478 31.700 -0.488 0.000 0.837 458 H N 0.383 119.445 119.070 -0.013 0.000 2.551 458 H HA 0.304 4.860 4.556 -0.000 0.000 0.321 458 H C -0.056 175.219 175.328 -0.087 0.000 1.028 458 H CA -0.610 55.405 56.048 -0.055 0.000 1.215 458 H CB 1.659 31.374 29.762 -0.079 0.000 1.414 458 H HN 0.141 nan 8.280 nan 0.000 0.480 459 E N 3.288 123.503 120.200 0.024 0.000 2.338 459 E HA 0.168 4.518 4.350 -0.000 0.000 0.272 459 E C -0.587 175.999 176.600 -0.024 0.000 1.029 459 E CA -0.169 56.213 56.400 -0.030 0.000 0.872 459 E CB 0.578 30.266 29.700 -0.019 0.000 1.015 459 E HN 0.818 nan 8.360 nan 0.000 0.417 460 H N -0.744 118.271 119.070 -0.092 0.000 2.933 460 H HA 0.358 4.914 4.556 -0.000 0.000 0.310 460 H C -0.601 174.808 175.328 0.136 0.000 1.351 460 H CA -0.383 55.667 56.048 0.002 0.000 1.137 460 H CB 0.905 30.528 29.762 -0.232 0.000 1.853 460 H HN 0.233 nan 8.280 nan 0.000 0.539 461 S N -0.625 115.252 115.700 0.294 0.000 2.663 461 S HA 0.237 4.707 4.470 -0.000 0.000 0.243 461 S C -0.642 174.087 174.600 0.215 0.000 1.009 461 S CA -0.578 57.688 58.200 0.111 0.000 0.988 461 S CB -0.517 62.688 63.200 0.008 0.000 0.896 461 S HN 0.358 nan 8.310 nan 0.000 0.502 462 F N 2.721 123.139 119.950 0.780 0.000 2.640 462 F HA 0.454 4.981 4.527 -0.000 0.000 0.354 462 F C 0.264 176.418 175.800 0.589 0.000 1.213 462 F CA -0.758 57.617 58.000 0.624 0.000 1.314 462 F CB -0.249 39.052 39.000 0.503 0.000 1.679 462 F HN 0.121 nan 8.300 nan 0.000 0.622 463 L N 2.794 124.320 121.223 0.506 0.000 2.371 463 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 463 L C -1.150 175.912 176.870 0.320 0.000 1.124 463 L CA -1.732 53.326 54.840 0.363 0.000 0.816 463 L CB 1.055 43.227 42.059 0.188 0.000 1.129 463 L HN 0.115 nan 8.230 nan 0.000 0.448 464 P HA -0.182 nan 4.420 nan 0.000 0.216 464 P C 1.346 178.720 177.300 0.124 0.000 1.150 464 P CA 1.298 64.489 63.100 0.152 0.000 0.843 464 P CB 0.195 31.967 31.700 0.120 0.000 0.787 465 S N -1.159 114.600 115.700 0.098 0.000 2.419 465 S HA -0.110 4.359 4.470 -0.000 0.000 0.235 465 S C 1.847 176.447 174.600 0.000 0.000 1.019 465 S CA 1.564 59.788 58.200 0.041 0.000 0.982 465 S CB -0.976 62.241 63.200 0.029 0.000 0.789 465 S HN 0.165 nan 8.310 nan 0.000 0.490 466 S N -0.326 115.383 115.700 0.014 0.000 2.524 466 S HA 0.216 4.686 4.470 -0.000 0.000 0.216 466 S C -0.143 174.193 174.600 -0.439 0.000 0.987 466 S CA 0.011 58.100 58.200 -0.186 0.000 0.909 466 S CB -0.053 63.036 63.200 -0.185 0.000 0.781 466 S HN 0.590 nan 8.310 nan 0.000 0.521 467 Y N 1.839 122.143 120.300 0.007 0.000 2.473 467 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 467 Y C 0.070 175.960 175.900 -0.017 0.000 0.932 467 Y CA -0.993 57.108 58.100 0.000 0.000 1.124 467 Y CB 0.261 38.729 38.460 0.014 0.000 1.162 467 Y HN -0.143 nan 8.280 nan 0.000 0.629 468 R N 0.654 121.178 120.500 0.041 0.000 2.502 468 R HA 0.180 4.520 4.340 -0.000 0.000 0.292 468 R C 1.229 177.547 176.300 0.030 0.000 0.998 468 R CA 1.147 57.262 56.100 0.025 0.000 1.056 468 R CB 0.087 30.383 30.300 -0.007 0.000 0.939 468 R HN 0.881 nan 8.270 nan 0.000 0.411 469 G N 2.975 111.790 108.800 0.024 0.000 2.258 469 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.233 469 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.233 469 G C 0.932 175.839 174.900 0.011 0.000 1.006 469 G CA 0.312 45.421 45.100 0.015 0.000 0.620 469 G HN 0.487 nan 8.290 nan 0.000 0.511 470 K N 0.645 121.058 120.400 0.021 0.000 2.486 470 K HA 0.297 4.617 4.320 -0.000 0.000 0.194 470 K C 0.994 177.543 176.600 -0.085 0.000 1.033 470 K CA 0.695 56.968 56.287 -0.023 0.000 1.004 470 K CB -0.096 32.396 32.500 -0.013 0.000 0.798 470 K HN 0.402 nan 8.250 nan 0.000 0.495 471 D N 0.109 120.476 120.400 -0.054 0.000 2.699 471 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 471 D C -1.110 175.129 176.300 -0.101 0.000 1.136 471 D CA 0.334 54.309 54.000 -0.043 0.000 0.668 471 D CB -1.010 39.772 40.800 -0.029 0.000 1.060 471 D HN 0.174 nan 8.370 nan 0.000 0.429 472 L N 0.939 122.038 121.223 -0.207 0.000 2.376 472 L HA 0.115 4.455 4.340 -0.000 0.000 0.250 472 L C 0.800 177.605 176.870 -0.108 0.000 1.335 472 L CA 0.081 54.626 54.840 -0.491 0.000 1.214 472 L CB -0.143 41.566 42.059 -0.584 0.000 1.395 472 L HN 0.108 nan 8.230 nan 0.000 0.424 473 Q N 1.230 121.052 119.800 0.036 0.000 2.297 473 Q HA 0.391 4.731 4.340 -0.000 0.000 0.268 473 Q C 0.437 176.377 176.000 -0.099 0.000 1.045 473 Q CA -0.675 55.166 55.803 0.064 0.000 0.861 473 Q CB 2.309 31.100 28.738 0.089 0.000 1.344 473 Q HN 0.284 nan 8.270 nan 0.000 0.452 474 E N 1.293 121.391 120.200 -0.170 0.000 3.374 474 E HA -0.259 4.091 4.350 -0.000 0.000 0.319 474 E C 0.237 176.699 176.600 -0.231 0.000 1.492 474 E CA 1.607 57.797 56.400 -0.350 0.000 1.899 474 E CB -0.969 28.192 29.700 -0.899 0.000 1.894 474 E HN 0.923 nan 8.360 nan 0.000 0.484 475 N N 0.499 118.975 118.700 -0.373 0.000 2.497 475 N HA 0.088 4.828 4.740 -0.000 0.000 0.284 475 N C -0.853 174.614 175.510 -0.072 0.000 1.459 475 N CA -0.168 52.731 53.050 -0.251 0.000 0.899 475 N CB -0.255 38.114 38.487 -0.196 0.000 1.316 475 N HN 0.113 nan 8.380 nan 0.000 0.500 476 Y N 0.500 120.931 120.300 0.218 0.000 2.397 476 Y HA 0.196 4.746 4.550 -0.000 0.000 0.335 476 Y C 1.276 177.354 175.900 0.297 0.000 1.213 476 Y CA -1.599 56.629 58.100 0.214 0.000 1.391 476 Y CB 0.419 38.977 38.460 0.163 0.000 1.293 476 Y HN 0.097 nan 8.280 nan 0.000 0.557 477 c N 5.670 124.500 118.600 0.383 0.000 2.648 477 c HA 0.434 5.004 4.570 -0.000 0.000 0.419 477 c C 0.564 174.811 174.090 0.261 0.000 1.352 477 c CA -0.529 55.939 56.329 0.232 0.000 1.816 477 c CB -1.087 41.504 42.510 0.135 0.000 2.598 477 c HN 0.629 nan 8.230 nan 0.000 0.598 478 R N 2.313 122.835 120.500 0.036 0.000 2.781 478 R HA 0.388 4.728 4.340 -0.000 0.000 0.269 478 R C -1.074 175.031 176.300 -0.325 0.000 1.025 478 R CA -0.694 55.336 56.100 -0.118 0.000 0.914 478 R CB 1.303 31.372 30.300 -0.384 0.000 1.236 478 R HN 0.615 nan 8.270 nan 0.000 0.465 479 N N 2.086 120.691 118.700 -0.159 0.000 2.791 479 N HA 0.199 4.939 4.740 -0.000 0.000 0.265 479 N C -1.875 173.618 175.510 -0.029 0.000 1.580 479 N CA -1.762 51.289 53.050 0.002 0.000 0.809 479 N CB 0.866 39.414 38.487 0.103 0.000 1.178 479 N HN 0.185 nan 8.380 nan 0.000 0.499 480 P HA -0.133 nan 4.420 nan 0.000 0.216 480 P C 0.487 177.836 177.300 0.083 0.000 1.150 480 P CA 1.115 64.134 63.100 -0.135 0.000 0.843 480 P CB 0.495 31.916 31.700 -0.464 0.000 0.787 481 R N -0.912 119.681 120.500 0.155 0.000 2.388 481 R HA 0.283 4.623 4.340 -0.000 0.000 0.247 481 R C 0.968 177.350 176.300 0.135 0.000 0.931 481 R CA 0.370 56.595 56.100 0.208 0.000 1.082 481 R CB -0.346 30.109 30.300 0.258 0.000 1.135 481 R HN 0.128 nan 8.270 nan 0.000 0.525 482 G N 2.506 111.371 108.800 0.109 0.000 2.393 482 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.299 482 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.299 482 G C -0.374 174.566 174.900 0.067 0.000 0.990 482 G CA 0.462 45.610 45.100 0.080 0.000 1.118 482 G HN 0.437 nan 8.290 nan 0.000 0.513 483 E N -0.569 119.671 120.200 0.067 0.000 2.280 483 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 483 E C 0.398 177.005 176.600 0.011 0.000 1.064 483 E CA -0.805 55.610 56.400 0.025 0.000 0.900 483 E CB 0.870 30.559 29.700 -0.018 0.000 1.123 483 E HN 0.402 nan 8.360 nan 0.000 0.418 484 E N -0.057 120.139 120.200 -0.007 0.000 2.366 484 E HA 0.200 4.550 4.350 -0.000 0.000 0.266 484 E C 0.408 176.993 176.600 -0.025 0.000 1.015 484 E CA 1.013 57.407 56.400 -0.010 0.000 0.906 484 E CB 0.130 29.823 29.700 -0.012 0.000 0.979 484 E HN 0.655 nan 8.360 nan 0.000 0.443 485 G N 2.593 111.387 108.800 -0.010 0.000 3.006 485 G HA2 0.127 4.087 3.960 -0.000 0.000 0.195 485 G HA3 0.127 4.087 3.960 -0.000 0.000 0.195 485 G C 0.672 175.585 174.900 0.023 0.000 1.034 485 G CA -0.068 45.025 45.100 -0.011 0.000 0.807 485 G HN 1.495 nan 8.290 nan 0.000 0.469 486 G N 0.175 109.002 108.800 0.044 0.000 2.760 486 G HA2 0.182 4.142 3.960 -0.000 0.000 0.246 486 G HA3 0.182 4.142 3.960 -0.000 0.000 0.246 486 G C -2.348 172.634 174.900 0.137 0.000 1.359 486 G CA 0.002 45.134 45.100 0.052 0.000 0.861 486 G HN 0.823 nan 8.290 nan 0.000 0.541 487 P HA 0.275 nan 4.420 nan 0.000 0.264 487 P C 0.262 177.657 177.300 0.159 0.000 1.179 487 P CA 1.105 64.231 63.100 0.043 0.000 0.763 487 P CB 0.192 31.815 31.700 -0.128 0.000 0.806 488 W N 1.381 122.669 121.300 -0.020 0.000 2.874 488 W HA 0.612 5.272 4.660 -0.000 0.000 0.403 488 W C -1.705 174.795 176.519 -0.031 0.000 1.144 488 W CA -0.873 56.442 57.345 -0.050 0.000 1.175 488 W CB 0.312 29.708 29.460 -0.107 0.000 1.483 488 W HN 0.685 nan 8.180 nan 0.000 0.591 489 c N -1.063 117.495 118.600 -0.069 0.000 3.292 489 c HA 0.697 5.266 4.570 -0.000 0.000 0.338 489 c C -0.939 172.937 174.090 -0.357 0.000 1.323 489 c CA -0.939 55.028 56.329 -0.605 0.000 1.232 489 c CB 0.731 42.971 42.510 -0.451 0.000 1.517 489 c HN 0.510 nan 8.230 nan 0.000 0.470 490 F N 2.260 121.966 119.950 -0.407 0.000 2.429 490 F HA 0.536 5.063 4.527 -0.000 0.000 0.348 490 F C 1.517 177.237 175.800 -0.134 0.000 1.109 490 F CA 0.789 58.700 58.000 -0.149 0.000 1.232 490 F CB 1.213 40.090 39.000 -0.204 0.000 1.157 490 F HN 0.906 nan 8.300 nan 0.000 0.564 491 T N -1.473 113.151 114.554 0.117 0.000 2.934 491 T HA 0.283 4.632 4.350 -0.000 0.000 0.283 491 T C 1.000 175.822 174.700 0.204 0.000 1.005 491 T CA -0.232 61.926 62.100 0.097 0.000 1.041 491 T CB 1.296 70.193 68.868 0.048 0.000 1.042 491 T HN 0.604 nan 8.240 nan 0.000 0.505 492 S N 1.195 116.956 115.700 0.102 0.000 2.555 492 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 492 S C 0.791 175.440 174.600 0.081 0.000 0.978 492 S CA -0.279 57.966 58.200 0.075 0.000 0.934 492 S CB -0.606 62.609 63.200 0.026 0.000 0.766 492 S HN 0.780 nan 8.310 nan 0.000 0.533 493 N N 2.777 121.553 118.700 0.126 0.000 2.422 493 N HA 0.297 5.037 4.740 -0.000 0.000 0.264 493 N C -2.224 173.401 175.510 0.192 0.000 1.063 493 N CA -2.214 50.899 53.050 0.106 0.000 0.959 493 N CB 1.576 40.107 38.487 0.074 0.000 1.087 493 N HN -0.059 nan 8.380 nan 0.000 0.483 494 P HA -0.074 nan 4.420 nan 0.000 0.219 494 P C 0.265 177.673 177.300 0.181 0.000 1.146 494 P CA 1.290 64.408 63.100 0.029 0.000 0.808 494 P CB 0.382 32.069 31.700 -0.022 0.000 0.779 495 E N -1.258 119.018 120.200 0.127 0.000 2.371 495 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 495 E C -0.074 176.574 176.600 0.080 0.000 1.012 495 E CA 0.292 56.748 56.400 0.093 0.000 0.860 495 E CB 0.231 29.957 29.700 0.043 0.000 0.811 495 E HN 0.040 nan 8.360 nan 0.000 0.502 496 V N 1.645 121.616 119.914 0.094 0.000 2.325 496 V HA 0.177 4.297 4.120 -0.000 0.000 0.280 496 V C 0.816 176.809 176.094 -0.169 0.000 1.016 496 V CA -0.504 61.773 62.300 -0.038 0.000 0.818 496 V CB 1.380 33.174 31.823 -0.049 0.000 1.019 496 V HN 0.070 nan 8.190 nan 0.000 0.434 497 R N 4.039 124.361 120.500 -0.297 0.000 2.080 497 R HA -0.069 4.271 4.340 -0.000 0.000 0.236 497 R C 0.273 176.459 176.300 -0.189 0.000 1.137 497 R CA 1.944 57.699 56.100 -0.574 0.000 0.943 497 R CB 0.161 30.423 30.300 -0.062 0.000 0.846 497 R HN 0.770 nan 8.270 nan 0.000 0.431 498 Y N -2.669 117.562 120.300 -0.115 0.000 2.597 498 Y HA 0.628 5.178 4.550 -0.000 0.000 0.340 498 Y C -1.456 174.401 175.900 -0.071 0.000 1.097 498 Y CA -1.480 56.570 58.100 -0.083 0.000 1.037 498 Y CB 1.282 39.635 38.460 -0.178 0.000 1.305 498 Y HN 0.024 nan 8.280 nan 0.000 0.463 499 E N 1.440 121.686 120.200 0.077 0.000 2.372 499 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 499 E C -1.395 175.299 176.600 0.157 0.000 0.946 499 E CA -1.209 55.202 56.400 0.018 0.000 0.769 499 E CB 2.868 32.537 29.700 -0.052 0.000 1.230 499 E HN 0.909 nan 8.360 nan 0.000 0.442 500 V N -0.076 119.913 119.914 0.126 0.000 3.051 500 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 500 V C 0.183 176.322 176.094 0.076 0.000 1.083 500 V CA -0.581 61.805 62.300 0.143 0.000 1.104 500 V CB 0.534 32.404 31.823 0.080 0.000 1.027 500 V HN 0.707 nan 8.190 nan 0.000 0.483 501 c N 2.200 120.835 118.600 0.058 0.000 2.358 501 c HA 0.459 5.029 4.570 -0.000 0.000 0.354 501 c C 0.504 174.580 174.090 -0.023 0.000 1.183 501 c CA -0.188 56.147 56.329 0.009 0.000 2.150 501 c CB 0.829 43.337 42.510 -0.004 0.000 2.361 501 c HN 0.988 nan 8.230 nan 0.000 0.535 502 D N 1.591 121.974 120.400 -0.030 0.000 2.639 502 D HA 0.384 5.024 4.640 -0.000 0.000 0.233 502 D C -0.493 175.770 176.300 -0.062 0.000 1.161 502 D CA 0.105 54.082 54.000 -0.037 0.000 1.003 502 D CB -0.349 40.438 40.800 -0.022 0.000 1.034 502 D HN 0.393 nan 8.370 nan 0.000 0.514 503 I N 3.549 124.055 120.570 -0.107 0.000 2.354 503 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 503 I C -1.719 174.326 176.117 -0.119 0.000 0.989 503 I CA -1.900 59.306 61.300 -0.157 0.000 1.188 503 I CB 1.776 39.565 38.000 -0.351 0.000 1.342 503 I HN 0.100 nan 8.210 nan 0.000 0.457 504 P HA 0.068 nan 4.420 nan 0.000 0.271 504 P C -1.040 176.231 177.300 -0.050 0.000 1.218 504 P CA -0.434 62.635 63.100 -0.053 0.000 0.780 504 P CB 0.732 32.412 31.700 -0.034 0.000 0.901 505 Q N 1.027 120.806 119.800 -0.035 0.000 2.327 505 Q HA 0.070 4.410 4.340 -0.000 0.000 0.254 505 Q C 1.206 177.198 176.000 -0.014 0.000 0.952 505 Q CA -0.017 55.771 55.803 -0.025 0.000 0.884 505 Q CB 0.928 29.655 28.738 -0.018 0.000 1.224 505 Q HN 0.546 nan 8.270 nan 0.000 0.422 506 c N 0.753 119.349 118.600 -0.006 0.000 2.419 506 c HA -0.100 4.470 4.570 -0.000 0.000 0.281 506 c C 1.783 175.872 174.090 -0.002 0.000 1.336 506 c CA 1.049 57.379 56.329 0.000 0.000 1.770 506 c CB -0.848 41.667 42.510 0.008 0.000 1.929 506 c HN 0.780 nan 8.230 nan 0.000 0.509 507 S N 0.484 116.182 115.700 -0.003 0.000 2.994 507 S HA 0.183 4.653 4.470 -0.000 0.000 0.247 507 S C -0.192 174.406 174.600 -0.004 0.000 1.323 507 S CA 0.167 58.366 58.200 -0.002 0.000 1.246 507 S CB -0.667 62.532 63.200 -0.001 0.000 0.994 507 S HN 0.622 nan 8.310 nan 0.000 0.484 508 E N 1.733 121.930 120.200 -0.006 0.000 2.489 508 E HA 0.384 4.734 4.350 -0.000 0.000 0.232 508 E C -0.633 175.963 176.600 -0.006 0.000 0.990 508 E CA -0.332 56.064 56.400 -0.007 0.000 0.768 508 E CB 1.503 31.197 29.700 -0.010 0.000 1.270 508 E HN 0.434 nan 8.360 nan 0.000 0.423 509 V N 0.000 119.911 119.914 -0.005 0.000 2.409 509 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 509 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 509 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 509 V HN 0.000 nan 8.190 nan 0.000 0.556