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 1gxo_1_A DATA FIRST_RESID 329 DATA SEQUENCE RMLTLDGNPA ANWLNNARTK WSASRADVVL SYQQNNGGWP KNLDYNSVGN DATA SEQUENCE GGGGNESGTI ANGATITEMV FLAEVYKSGG NTKYRDAVRK AANFLVNSQY DATA SEQUENCE STGALPQFYP LKGGYSDHAT FNDNGMAYAL TVLDFAANKR APFDTDVFSD DATA SEQUENCE NDRTRFKTAV TKGTDYILKA QWKQNGVLTV WCAQHGALDY QPKKARAYEL DATA SEQUENCE ESLSGSESVG VLAFLMTQPQ TAEIEQAVRA GVAWFNSPRT YLEGYTYDSS DATA SEQUENCE LAATNPIVPR AGSKMWYRFY DLNTNRGFFS DRDGSKFYDI TQMSLERRTG DATA SEQUENCE YSWGGNYGTS IINFAQKVGY 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 329 R HA 0.000 nan 4.340 nan 0.000 0.208 329 R C 0.000 176.307 176.300 0.011 0.000 0.893 329 R CA 0.000 56.112 56.100 0.021 0.000 0.921 329 R CB 0.000 30.315 30.300 0.025 0.000 0.687 330 M N 1.878 121.476 119.600 -0.003 0.000 2.209 330 M HA 0.453 4.913 4.480 -0.033 0.000 0.355 330 M C 0.207 176.489 176.300 -0.030 0.000 1.171 330 M CA -0.381 54.911 55.300 -0.013 0.000 1.069 330 M CB 0.960 33.552 32.600 -0.014 0.000 1.622 330 M HN -0.055 nan 8.290 nan 0.000 0.459 331 L N 0.855 122.055 121.223 -0.038 0.000 2.360 331 L HA 0.432 4.752 4.340 -0.033 0.000 0.271 331 L C 1.008 177.876 176.870 -0.003 0.000 1.057 331 L CA -0.666 54.136 54.840 -0.064 0.000 0.803 331 L CB 1.527 43.512 42.059 -0.123 0.000 1.207 331 L HN 0.678 nan 8.230 nan 0.000 0.445 332 T N 0.600 115.154 114.554 0.000 0.000 2.906 332 T HA 0.045 4.375 4.350 -0.033 0.000 0.320 332 T C 0.817 175.615 174.700 0.163 0.000 1.088 332 T CA -0.180 61.955 62.100 0.058 0.000 1.120 332 T CB 0.368 69.264 68.868 0.048 0.000 1.000 332 T HN 0.344 nan 8.240 nan 0.000 0.550 333 L N 2.395 123.691 121.223 0.120 0.000 2.585 333 L HA 0.326 4.646 4.340 -0.033 0.000 0.226 333 L C 1.201 178.130 176.870 0.098 0.000 1.113 333 L CA 0.685 55.599 54.840 0.124 0.000 0.876 333 L CB -0.522 41.594 42.059 0.094 0.000 1.072 333 L HN 0.711 nan 8.230 nan 0.000 0.468 334 D N 0.229 120.704 120.400 0.126 0.000 2.346 334 D HA 0.292 4.912 4.640 -0.033 0.000 0.260 334 D C 1.138 177.537 176.300 0.165 0.000 1.252 334 D CA 1.057 55.116 54.000 0.098 0.000 0.895 334 D CB 0.799 41.648 40.800 0.083 0.000 1.097 334 D HN 0.393 nan 8.370 nan 0.000 0.489 335 G N 3.973 112.776 108.800 0.005 0.000 2.213 335 G HA2 -0.270 3.670 3.960 -0.033 0.000 0.236 335 G HA3 -0.270 3.670 3.960 -0.033 0.000 0.236 335 G C 0.600 175.072 174.900 -0.713 0.000 0.991 335 G CA -0.186 44.863 45.100 -0.084 0.000 0.629 335 G HN 0.611 nan 8.290 nan 0.000 0.517 336 N N 1.807 119.952 118.700 -0.924 0.000 2.434 336 N HA 0.210 4.930 4.740 -0.033 0.000 0.268 336 N C -0.744 174.441 175.510 -0.542 0.000 1.256 336 N CA -0.671 51.693 53.050 -1.144 0.000 0.914 336 N CB 1.304 39.491 38.487 -0.501 0.000 1.088 336 N HN 0.091 nan 8.380 nan 0.000 0.478 337 P HA -0.110 nan 4.420 nan 0.000 0.218 337 P C 0.739 177.955 177.300 -0.139 0.000 1.148 337 P CA 1.280 64.256 63.100 -0.207 0.000 0.822 337 P CB 0.228 31.850 31.700 -0.131 0.000 0.784 338 A N 0.038 122.750 122.820 -0.178 0.000 1.872 338 A HA -0.016 4.284 4.320 -0.033 0.000 0.214 338 A C 2.346 179.754 177.584 -0.293 0.000 1.187 338 A CA 1.845 53.665 52.037 -0.362 0.000 0.614 338 A CB -1.591 17.304 19.000 -0.174 0.000 0.826 338 A HN 0.171 nan 8.150 nan 0.000 0.442 339 A N 0.459 123.174 122.820 -0.176 0.000 1.917 339 A HA -0.249 4.051 4.320 -0.033 0.000 0.219 339 A C 1.956 179.442 177.584 -0.164 0.000 1.182 339 A CA 1.993 53.957 52.037 -0.122 0.000 0.633 339 A CB -0.727 18.328 19.000 0.091 0.000 0.819 339 A HN 0.550 nan 8.150 nan 0.000 0.448 340 N N -1.326 117.283 118.700 -0.151 0.000 2.084 340 N HA -0.204 4.516 4.740 -0.033 0.000 0.190 340 N C 1.438 176.847 175.510 -0.169 0.000 1.030 340 N CA 1.644 54.610 53.050 -0.140 0.000 0.849 340 N CB -0.660 37.759 38.487 -0.113 0.000 1.012 340 N HN 0.805 nan 8.380 nan 0.000 0.423 341 W N 2.125 123.242 121.300 -0.305 0.000 2.317 341 W HA -0.143 4.498 4.660 -0.032 0.000 0.318 341 W C 2.238 178.564 176.519 -0.320 0.000 1.227 341 W CA 1.240 58.398 57.345 -0.312 0.000 1.269 341 W CB -0.753 28.422 29.460 -0.475 0.000 1.155 341 W HN 0.095 nan 8.180 nan 0.000 0.484 342 L N 1.206 122.046 121.223 -0.639 0.000 2.017 342 L HA -0.257 4.063 4.340 -0.033 0.000 0.208 342 L C 2.276 178.744 176.870 -0.671 0.000 1.073 342 L CA 2.107 56.400 54.840 -0.911 0.000 0.745 342 L CB -0.867 40.797 42.059 -0.658 0.000 0.894 342 L HN 0.010 nan 8.230 nan 0.000 0.432 343 N N 0.128 118.574 118.700 -0.423 0.000 2.188 343 N HA -0.234 4.486 4.740 -0.033 0.000 0.184 343 N C 1.590 176.903 175.510 -0.327 0.000 1.018 343 N CA 1.460 54.337 53.050 -0.289 0.000 0.858 343 N CB -0.634 37.760 38.487 -0.154 0.000 0.989 343 N HN 0.514 nan 8.380 nan 0.000 0.426 344 N N 1.268 119.737 118.700 -0.385 0.000 2.084 344 N HA -0.119 4.601 4.740 -0.033 0.000 0.190 344 N C 1.595 176.815 175.510 -0.483 0.000 1.030 344 N CA 1.217 54.039 53.050 -0.380 0.000 0.849 344 N CB 0.034 38.317 38.487 -0.340 0.000 1.012 344 N HN 0.117 nan 8.380 nan 0.000 0.423 345 A N 1.632 124.022 122.820 -0.717 0.000 1.986 345 A HA -0.154 4.146 4.320 -0.033 0.000 0.220 345 A C 2.173 179.511 177.584 -0.409 0.000 1.171 345 A CA 1.087 52.696 52.037 -0.713 0.000 0.640 345 A CB -0.536 17.823 19.000 -1.069 0.000 0.811 345 A HN 0.415 nan 8.150 nan 0.000 0.451 346 R N -0.576 119.719 120.500 -0.343 0.000 2.159 346 R HA -0.095 4.225 4.340 -0.033 0.000 0.237 346 R C 1.032 177.308 176.300 -0.039 0.000 1.131 346 R CA 1.621 57.607 56.100 -0.189 0.000 0.982 346 R CB -0.417 29.750 30.300 -0.221 0.000 0.868 346 R HN 0.682 nan 8.270 nan 0.000 0.453 347 T N -3.158 111.332 114.554 -0.107 0.000 3.380 347 T HA 0.262 4.592 4.350 -0.033 0.000 0.289 347 T C 0.858 175.444 174.700 -0.191 0.000 1.012 347 T CA -0.646 61.430 62.100 -0.040 0.000 0.944 347 T CB 0.640 69.458 68.868 -0.083 0.000 1.172 347 T HN -0.006 nan 8.240 nan 0.000 0.502 348 K N 0.165 120.295 120.400 -0.451 0.000 2.097 348 K HA 0.039 4.338 4.320 -0.033 0.000 0.206 348 K C -0.010 175.985 176.600 -1.009 0.000 1.049 348 K CA 0.857 56.596 56.287 -0.914 0.000 0.933 348 K CB 0.229 31.810 32.500 -1.531 0.000 0.717 348 K HN 0.487 nan 8.250 nan 0.000 0.442 349 W N -0.219 120.828 121.300 -0.422 0.000 2.894 349 W HA 0.257 4.897 4.660 -0.034 0.000 0.345 349 W C 0.131 176.605 176.519 -0.074 0.000 1.152 349 W CA -1.123 56.025 57.345 -0.327 0.000 1.089 349 W CB 0.261 29.399 29.460 -0.536 0.000 1.454 349 W HN -0.197 nan 8.180 nan 0.000 0.589 350 S N 0.741 116.587 115.700 0.244 0.000 2.562 350 S HA 0.277 4.727 4.470 -0.033 0.000 0.281 350 S C 1.093 175.888 174.600 0.325 0.000 1.333 350 S CA 0.506 58.833 58.200 0.212 0.000 1.052 350 S CB 1.132 64.417 63.200 0.141 0.000 0.884 350 S HN 0.509 nan 8.310 nan 0.000 0.506 351 A N 3.799 126.759 122.820 0.234 0.000 2.024 351 A HA -0.059 4.241 4.320 -0.033 0.000 0.220 351 A C 2.413 180.073 177.584 0.126 0.000 1.164 351 A CA 2.001 54.130 52.037 0.153 0.000 0.643 351 A CB -1.346 17.663 19.000 0.015 0.000 0.806 351 A HN 1.395 nan 8.150 nan 0.000 0.451 352 S N -0.369 115.405 115.700 0.124 0.000 2.469 352 S HA -0.118 4.332 4.470 -0.033 0.000 0.238 352 S C 1.622 176.291 174.600 0.116 0.000 0.998 352 S CA 1.091 59.351 58.200 0.100 0.000 0.957 352 S CB -0.364 62.885 63.200 0.082 0.000 0.764 352 S HN 0.642 nan 8.310 nan 0.000 0.514 353 R N 0.453 121.047 120.500 0.156 0.000 2.317 353 R HA 0.408 4.728 4.340 -0.033 0.000 0.208 353 R C 2.275 178.657 176.300 0.137 0.000 0.914 353 R CA 0.452 56.620 56.100 0.114 0.000 1.060 353 R CB -0.303 30.020 30.300 0.040 0.000 1.015 353 R HN 0.526 nan 8.270 nan 0.000 0.498 354 A N 1.474 124.401 122.820 0.179 0.000 1.948 354 A HA -0.233 4.067 4.320 -0.033 0.000 0.220 354 A C 1.410 179.075 177.584 0.134 0.000 1.177 354 A CA 1.846 53.914 52.037 0.052 0.000 0.636 354 A CB -0.227 18.474 19.000 -0.499 0.000 0.815 354 A HN 0.127 nan 8.150 nan 0.000 0.449 355 D N -1.051 119.468 120.400 0.197 0.000 2.144 355 D HA -0.081 4.539 4.640 -0.033 0.000 0.200 355 D C 2.006 178.399 176.300 0.154 0.000 0.978 355 D CA 1.287 55.422 54.000 0.226 0.000 0.833 355 D CB -0.235 40.670 40.800 0.174 0.000 0.961 355 D HN 0.248 nan 8.370 nan 0.000 0.470 356 V N -0.182 119.806 119.914 0.124 0.000 2.379 356 V HA -0.156 3.944 4.120 -0.033 0.000 0.245 356 V C 2.165 178.381 176.094 0.202 0.000 1.044 356 V CA 1.194 63.593 62.300 0.164 0.000 1.036 356 V CB -0.254 31.678 31.823 0.181 0.000 0.664 356 V HN 0.005 nan 8.190 nan 0.000 0.453 357 V N 0.423 120.280 119.914 -0.094 0.000 2.252 357 V HA -0.261 3.839 4.120 -0.033 0.000 0.249 357 V C 2.591 178.836 176.094 0.252 0.000 1.056 357 V CA 2.567 64.616 62.300 -0.418 0.000 1.022 357 V CB -0.892 30.571 31.823 -0.600 0.000 0.641 357 V HN 0.638 nan 8.190 nan 0.000 0.445 358 L N 1.286 122.674 121.223 0.274 0.000 2.079 358 L HA -0.175 4.145 4.340 -0.033 0.000 0.210 358 L C 2.619 179.598 176.870 0.182 0.000 1.081 358 L CA 2.559 57.592 54.840 0.322 0.000 0.752 358 L CB -0.825 41.417 42.059 0.305 0.000 0.896 358 L HN 0.535 nan 8.230 nan 0.000 0.433 359 S N -2.276 113.505 115.700 0.134 0.000 2.469 359 S HA -0.187 4.263 4.470 -0.033 0.000 0.238 359 S C 1.723 176.222 174.600 -0.169 0.000 0.998 359 S CA 0.975 59.148 58.200 -0.045 0.000 0.957 359 S CB -0.877 62.257 63.200 -0.110 0.000 0.764 359 S HN 0.605 nan 8.310 nan 0.000 0.514 360 Y N 1.310 121.685 120.300 0.125 0.000 2.462 360 Y HA 0.347 4.877 4.550 -0.033 0.000 0.261 360 Y C 1.376 177.090 175.900 -0.311 0.000 1.146 360 Y CA -0.416 57.734 58.100 0.083 0.000 1.283 360 Y CB 0.010 38.705 38.460 0.392 0.000 1.090 360 Y HN 0.340 nan 8.280 nan 0.000 0.526 361 Q N 1.967 121.448 119.800 -0.532 0.000 2.274 361 Q HA -0.009 4.311 4.340 -0.033 0.000 0.280 361 Q C -0.130 175.523 176.000 -0.578 0.000 1.047 361 Q CA -0.289 54.822 55.803 -1.153 0.000 0.907 361 Q CB 0.593 28.645 28.738 -1.144 0.000 1.171 361 Q HN 0.220 nan 8.270 nan 0.000 0.381 362 Q N 2.297 121.778 119.800 -0.532 0.000 2.500 362 Q HA 0.053 4.373 4.340 -0.033 0.000 0.215 362 Q C 0.579 176.428 176.000 -0.253 0.000 1.062 362 Q CA -0.094 55.533 55.803 -0.293 0.000 0.996 362 Q CB 0.402 29.005 28.738 -0.224 0.000 1.239 362 Q HN 0.691 nan 8.270 nan 0.000 0.578 363 N N 1.068 119.679 118.700 -0.148 0.000 2.331 363 N HA -0.132 4.588 4.740 -0.033 0.000 0.180 363 N C 1.061 176.535 175.510 -0.059 0.000 1.019 363 N CA 0.890 53.881 53.050 -0.099 0.000 0.881 363 N CB -0.133 38.315 38.487 -0.064 0.000 0.972 363 N HN 0.542 nan 8.380 nan 0.000 0.435 364 N N -0.138 118.537 118.700 -0.041 0.000 2.494 364 N HA 0.012 4.732 4.740 -0.033 0.000 0.182 364 N C 1.178 176.750 175.510 0.103 0.000 1.076 364 N CA 1.191 54.288 53.050 0.078 0.000 0.908 364 N CB -0.205 38.382 38.487 0.167 0.000 0.967 364 N HN 0.188 nan 8.380 nan 0.000 0.449 365 G N -2.272 106.454 108.800 -0.124 0.000 2.218 365 G HA2 -0.124 3.816 3.960 -0.033 0.000 0.216 365 G HA3 -0.124 3.816 3.960 -0.033 0.000 0.216 365 G C 0.268 174.910 174.900 -0.430 0.000 0.994 365 G CA -0.122 44.881 45.100 -0.162 0.000 0.637 365 G HN 0.781 nan 8.290 nan 0.000 0.505 366 G N -1.129 107.127 108.800 -0.908 0.000 2.477 366 G HA2 0.496 4.436 3.960 -0.033 0.000 0.304 366 G HA3 0.496 4.436 3.960 -0.033 0.000 0.304 366 G C -0.080 174.489 174.900 -0.551 0.000 1.175 366 G CA -0.707 43.700 45.100 -1.156 0.000 0.907 366 G HN 0.210 nan 8.290 nan 0.000 0.509 367 W N 0.653 121.768 121.300 -0.309 0.000 2.376 367 W HA 0.266 4.906 4.660 -0.034 0.000 0.322 367 W C -1.442 175.023 176.519 -0.090 0.000 1.160 367 W CA -1.740 55.547 57.345 -0.098 0.000 1.218 367 W CB 2.220 31.686 29.460 0.010 0.000 1.205 367 W HN 0.399 nan 8.180 nan 0.000 0.559 368 P HA -0.083 nan 4.420 nan 0.000 0.233 368 P C -0.298 177.081 177.300 0.132 0.000 1.167 368 P CA 1.419 64.589 63.100 0.116 0.000 0.770 368 P CB 0.640 32.421 31.700 0.134 0.000 0.837 369 K N -0.981 119.491 120.400 0.119 0.000 2.870 369 K HA 0.116 4.416 4.320 -0.033 0.000 0.290 369 K C -1.211 175.409 176.600 0.034 0.000 1.070 369 K CA -0.917 55.414 56.287 0.073 0.000 0.843 369 K CB 0.010 32.566 32.500 0.093 0.000 1.475 369 K HN -0.215 nan 8.250 nan 0.000 0.359 370 N N 2.523 121.228 118.700 0.007 0.000 2.492 370 N HA 0.235 4.955 4.740 -0.033 0.000 0.262 370 N C -0.777 174.641 175.510 -0.154 0.000 1.202 370 N CA -0.010 53.021 53.050 -0.031 0.000 0.926 370 N CB 0.706 39.196 38.487 0.006 0.000 1.078 370 N HN 0.526 nan 8.380 nan 0.000 0.454 371 L N 0.273 121.302 121.223 -0.323 0.000 2.424 371 L HA 0.232 4.552 4.340 -0.033 0.000 0.258 371 L C -0.804 175.665 176.870 -0.667 0.000 0.995 371 L CA -1.029 53.439 54.840 -0.620 0.000 0.821 371 L CB 2.176 43.570 42.059 -1.109 0.000 1.383 371 L HN 0.510 nan 8.230 nan 0.000 0.410 372 D N 0.519 120.619 120.400 -0.499 0.000 2.468 372 D HA 0.161 4.781 4.640 -0.033 0.000 0.218 372 D C 0.282 176.332 176.300 -0.417 0.000 1.155 372 D CA -0.103 53.720 54.000 -0.294 0.000 0.924 372 D CB 0.392 41.115 40.800 -0.128 0.000 1.029 372 D HN 0.246 nan 8.370 nan 0.000 0.515 373 Y N 1.681 121.731 120.300 -0.416 0.000 2.680 373 Y HA 0.009 4.539 4.550 -0.034 0.000 0.303 373 Y C 1.626 177.337 175.900 -0.316 0.000 1.166 373 Y CA 0.190 57.957 58.100 -0.555 0.000 1.344 373 Y CB -0.195 37.567 38.460 -1.163 0.000 1.002 373 Y HN 0.362 nan 8.280 nan 0.000 0.537 374 N N -1.427 117.244 118.700 -0.049 0.000 2.356 374 N HA -0.045 4.675 4.740 -0.033 0.000 0.178 374 N C 1.633 177.151 175.510 0.013 0.000 1.075 374 N CA 1.101 54.172 53.050 0.034 0.000 0.889 374 N CB 0.174 38.724 38.487 0.106 0.000 0.999 374 N HN 0.365 nan 8.380 nan 0.000 0.464 375 S N -0.878 114.809 115.700 -0.022 0.000 2.539 375 S HA 0.117 4.567 4.470 -0.033 0.000 0.226 375 S C 0.907 175.500 174.600 -0.012 0.000 1.054 375 S CA -0.394 57.797 58.200 -0.014 0.000 0.910 375 S CB -0.486 62.702 63.200 -0.019 0.000 0.818 375 S HN -0.005 nan 8.310 nan 0.000 0.490 376 V N 1.097 120.988 119.914 -0.038 0.000 3.003 376 V HA 0.791 4.891 4.120 -0.033 0.000 0.305 376 V C 0.868 177.015 176.094 0.088 0.000 1.078 376 V CA -0.319 61.984 62.300 0.005 0.000 1.083 376 V CB 0.207 31.991 31.823 -0.066 0.000 1.039 376 V HN 0.336 nan 8.190 nan 0.000 0.481 377 G N 1.953 110.824 108.800 0.118 0.000 2.588 377 G HA2 0.310 4.250 3.960 -0.033 0.000 0.281 377 G HA3 0.310 4.250 3.960 -0.033 0.000 0.281 377 G C -0.250 174.761 174.900 0.185 0.000 1.236 377 G CA -0.856 44.316 45.100 0.120 0.000 0.969 377 G HN 0.898 nan 8.290 nan 0.000 0.504 378 N N -0.663 118.089 118.700 0.086 0.000 2.492 378 N HA 0.415 5.135 4.740 -0.033 0.000 0.260 378 N C 0.757 176.144 175.510 -0.205 0.000 1.215 378 N CA 0.601 53.649 53.050 -0.003 0.000 0.923 378 N CB 1.156 39.632 38.487 -0.018 0.000 1.092 378 N HN 0.643 nan 8.380 nan 0.000 0.448 379 G N -0.764 107.631 108.800 -0.675 0.000 2.543 379 G HA2 0.497 4.437 3.960 -0.033 0.000 0.290 379 G HA3 0.497 4.437 3.960 -0.033 0.000 0.290 379 G C 0.231 174.863 174.900 -0.447 0.000 1.310 379 G CA -0.651 43.854 45.100 -0.991 0.000 1.025 379 G HN 0.537 nan 8.290 nan 0.000 0.502 380 G N -1.292 107.314 108.800 -0.323 0.000 4.637 380 G HA2 0.571 4.511 3.960 -0.033 0.000 0.294 380 G HA3 0.571 4.511 3.960 -0.033 0.000 0.294 380 G C 0.835 175.642 174.900 -0.155 0.000 1.215 380 G CA 0.768 45.757 45.100 -0.185 0.000 0.943 380 G HN 1.720 nan 8.290 nan 0.000 0.572 381 G N 0.180 108.867 108.800 -0.188 0.000 2.611 381 G HA2 0.352 4.292 3.960 -0.033 0.000 0.301 381 G HA3 0.352 4.292 3.960 -0.033 0.000 0.301 381 G C 0.759 175.592 174.900 -0.111 0.000 1.233 381 G CA 0.785 45.793 45.100 -0.154 0.000 0.993 381 G HN 2.335 nan 8.290 nan 0.000 0.553 382 G N -2.323 106.420 108.800 -0.095 0.000 2.353 382 G HA2 0.401 4.341 3.960 -0.033 0.000 0.424 382 G HA3 0.401 4.341 3.960 -0.033 0.000 0.424 382 G C -0.361 174.501 174.900 -0.064 0.000 1.320 382 G CA 0.589 45.651 45.100 -0.064 0.000 0.995 382 G HN 1.411 nan 8.290 nan 0.000 0.580 383 N N 0.283 118.958 118.700 -0.042 0.000 2.299 383 N HA 0.156 4.876 4.740 -0.033 0.000 0.246 383 N C -0.088 175.408 175.510 -0.022 0.000 1.254 383 N CA -0.176 52.851 53.050 -0.037 0.000 0.879 383 N CB 1.008 39.476 38.487 -0.032 0.000 1.214 383 N HN 0.503 nan 8.380 nan 0.000 0.510 384 E N 0.851 121.046 120.200 -0.009 0.000 2.369 384 E HA 0.214 4.544 4.350 -0.033 0.000 0.255 384 E C 0.179 176.805 176.600 0.042 0.000 1.172 384 E CA -0.021 56.392 56.400 0.023 0.000 0.932 384 E CB 0.869 30.600 29.700 0.052 0.000 1.040 384 E HN -0.077 nan 8.360 nan 0.000 0.454 385 S N -0.014 115.746 115.700 0.099 0.000 2.558 385 S HA 0.214 4.664 4.470 -0.033 0.000 0.288 385 S C 0.414 175.122 174.600 0.180 0.000 1.318 385 S CA 0.009 58.316 58.200 0.178 0.000 1.056 385 S CB 0.484 63.861 63.200 0.295 0.000 0.853 385 S HN 0.516 nan 8.310 nan 0.000 0.505 386 G N 1.086 109.989 108.800 0.173 0.000 2.537 386 G HA2 0.512 4.452 3.960 -0.033 0.000 0.273 386 G HA3 0.512 4.452 3.960 -0.033 0.000 0.273 386 G C -0.355 174.593 174.900 0.079 0.000 1.189 386 G CA -0.313 44.736 45.100 -0.086 0.000 0.881 386 G HN 0.635 nan 8.290 nan 0.000 0.535 387 T N -0.722 113.756 114.554 -0.127 0.000 2.900 387 T HA 0.407 4.737 4.350 -0.033 0.000 0.303 387 T C 0.692 175.333 174.700 -0.097 0.000 1.142 387 T CA -0.568 61.318 62.100 -0.357 0.000 1.007 387 T CB 1.218 69.346 68.868 -1.234 0.000 1.156 387 T HN 0.761 nan 8.240 nan 0.000 0.490 388 I N 1.113 121.627 120.570 -0.092 0.000 3.941 388 I HA 0.680 4.830 4.170 -0.033 0.000 0.335 388 I C 0.816 176.889 176.117 -0.073 0.000 1.402 388 I CA -0.766 60.517 61.300 -0.029 0.000 1.112 388 I CB -0.113 37.886 38.000 -0.001 0.000 1.043 388 I HN 0.515 nan 8.210 nan 0.000 0.395 389 A N 1.788 124.536 122.820 -0.120 0.000 2.498 389 A HA 0.167 4.467 4.320 -0.033 0.000 0.239 389 A C 0.810 178.384 177.584 -0.017 0.000 1.068 389 A CA 0.075 52.088 52.037 -0.039 0.000 0.766 389 A CB -0.170 18.837 19.000 0.012 0.000 1.003 389 A HN 0.640 nan 8.150 nan 0.000 0.497 390 N N 0.372 119.067 118.700 -0.008 0.000 2.710 390 N HA -0.231 4.489 4.740 -0.033 0.000 0.249 390 N C 0.979 176.500 175.510 0.018 0.000 1.059 390 N CA 2.387 55.437 53.050 -0.000 0.000 0.720 390 N CB -1.374 37.129 38.487 0.026 0.000 0.983 390 N HN 2.021 nan 8.380 nan 0.000 0.544 391 G N -2.341 106.457 108.800 -0.004 0.000 2.184 391 G HA2 -0.218 3.722 3.960 -0.033 0.000 0.264 391 G HA3 -0.218 3.722 3.960 -0.033 0.000 0.264 391 G C 0.396 175.364 174.900 0.114 0.000 0.975 391 G CA 0.950 46.092 45.100 0.070 0.000 0.642 391 G HN 1.195 nan 8.290 nan 0.000 0.536 392 A N -0.812 122.047 122.820 0.065 0.000 2.507 392 A HA 0.610 4.910 4.320 -0.033 0.000 0.235 392 A C 1.793 179.432 177.584 0.091 0.000 1.070 392 A CA 1.900 53.979 52.037 0.071 0.000 0.768 392 A CB -0.100 18.934 19.000 0.057 0.000 1.011 392 A HN 1.724 nan 8.150 nan 0.000 0.502 393 T N 0.449 115.047 114.554 0.074 0.000 13.132 393 T HA -0.387 3.943 4.350 -0.033 0.000 0.419 393 T C 1.469 176.227 174.700 0.096 0.000 1.442 393 T CA 2.938 65.139 62.100 0.168 0.000 2.366 393 T CB -2.373 66.665 68.868 0.283 0.000 2.813 393 T HN 1.552 nan 8.240 nan 0.000 0.650 394 I N 0.700 121.375 120.570 0.175 0.000 2.264 394 I HA -0.138 4.012 4.170 -0.033 0.000 0.248 394 I C 2.248 178.581 176.117 0.360 0.000 1.111 394 I CA 2.282 63.746 61.300 0.272 0.000 1.382 394 I CB -0.913 37.234 38.000 0.245 0.000 1.060 394 I HN 0.408 nan 8.210 nan 0.000 0.418 395 T N 0.854 115.597 114.554 0.314 0.000 2.770 395 T HA -0.073 4.257 4.350 -0.033 0.000 0.263 395 T C 1.697 176.452 174.700 0.092 0.000 1.039 395 T CA 1.675 63.919 62.100 0.241 0.000 1.142 395 T CB -0.217 68.821 68.868 0.283 0.000 0.868 395 T HN 0.381 nan 8.240 nan 0.000 0.435 396 E N 1.774 121.905 120.200 -0.115 0.000 2.118 396 E HA -0.132 4.198 4.350 -0.033 0.000 0.195 396 E C 2.213 178.690 176.600 -0.205 0.000 0.992 396 E CA 1.184 57.334 56.400 -0.417 0.000 0.804 396 E CB -0.489 28.190 29.700 -1.701 0.000 0.741 396 E HN 0.691 nan 8.360 nan 0.000 0.458 397 M N -1.039 118.498 119.600 -0.106 0.000 2.319 397 M HA -0.009 4.451 4.480 -0.033 0.000 0.265 397 M C 1.771 178.188 176.300 0.196 0.000 1.068 397 M CA 1.185 56.572 55.300 0.144 0.000 1.118 397 M CB -0.046 32.721 32.600 0.277 0.000 1.395 397 M HN -0.050 nan 8.290 nan 0.000 0.435 398 V N 0.765 120.762 119.914 0.138 0.000 2.379 398 V HA -0.197 3.902 4.120 -0.033 0.000 0.245 398 V C 2.368 178.422 176.094 -0.066 0.000 1.044 398 V CA 1.821 64.122 62.300 0.002 0.000 1.036 398 V CB -0.946 30.796 31.823 -0.136 0.000 0.664 398 V HN 0.560 nan 8.190 nan 0.000 0.453 399 F N 0.579 120.446 119.950 -0.139 0.000 2.102 399 F HA -0.173 4.333 4.527 -0.034 0.000 0.298 399 F C 2.025 177.762 175.800 -0.105 0.000 1.105 399 F CA 1.742 59.673 58.000 -0.114 0.000 1.239 399 F CB -0.281 38.746 39.000 0.045 0.000 0.991 399 F HN 0.014 nan 8.300 nan 0.000 0.474 400 L N -0.216 120.900 121.223 -0.179 0.000 2.141 400 L HA -0.124 4.196 4.340 -0.033 0.000 0.209 400 L C 2.776 179.548 176.870 -0.163 0.000 1.094 400 L CA 0.933 55.603 54.840 -0.282 0.000 0.763 400 L CB -1.231 40.833 42.059 0.009 0.000 0.908 400 L HN 0.280 nan 8.230 nan 0.000 0.437 401 A N 0.299 123.076 122.820 -0.071 0.000 1.908 401 A HA -0.269 4.031 4.320 -0.033 0.000 0.218 401 A C 2.185 179.673 177.584 -0.161 0.000 1.181 401 A CA 2.005 54.008 52.037 -0.058 0.000 0.627 401 A CB -0.439 18.452 19.000 -0.181 0.000 0.818 401 A HN 0.385 nan 8.150 nan 0.000 0.445 402 E N -0.029 120.007 120.200 -0.274 0.000 2.077 402 E HA -0.120 4.210 4.350 -0.033 0.000 0.193 402 E C 1.805 178.231 176.600 -0.291 0.000 0.989 402 E CA 1.638 57.870 56.400 -0.279 0.000 0.800 402 E CB -0.461 29.073 29.700 -0.276 0.000 0.746 402 E HN 0.236 nan 8.360 nan 0.000 0.452 403 V N 0.491 120.146 119.914 -0.433 0.000 2.343 403 V HA -0.249 3.851 4.120 -0.033 0.000 0.247 403 V C 2.170 178.153 176.094 -0.185 0.000 1.051 403 V CA 2.049 64.081 62.300 -0.446 0.000 1.036 403 V CB -0.816 30.514 31.823 -0.821 0.000 0.654 403 V HN 0.412 nan 8.190 nan 0.000 0.451 404 Y N 1.426 121.615 120.300 -0.186 0.000 2.145 404 Y HA -0.270 4.259 4.550 -0.034 0.000 0.286 404 Y C 2.601 178.469 175.900 -0.055 0.000 1.145 404 Y CA 2.199 60.284 58.100 -0.024 0.000 1.148 404 Y CB -0.443 38.027 38.460 0.017 0.000 0.981 404 Y HN 0.184 nan 8.280 nan 0.000 0.507 405 K N -0.500 119.719 120.400 -0.301 0.000 2.044 405 K HA -0.189 4.111 4.320 -0.033 0.000 0.210 405 K C 2.240 178.674 176.600 -0.277 0.000 1.049 405 K CA 2.015 58.094 56.287 -0.348 0.000 0.927 405 K CB -0.312 32.057 32.500 -0.219 0.000 0.713 405 K HN 0.328 nan 8.250 nan 0.000 0.443 406 S N -0.932 114.645 115.700 -0.205 0.000 2.371 406 S HA -0.022 4.428 4.470 -0.033 0.000 0.224 406 S C 1.718 176.245 174.600 -0.121 0.000 1.029 406 S CA 1.165 59.274 58.200 -0.151 0.000 0.978 406 S CB 0.239 63.356 63.200 -0.139 0.000 0.833 406 S HN 0.628 nan 8.310 nan 0.000 0.466 407 G N -0.774 107.965 108.800 -0.101 0.000 2.743 407 G HA2 0.428 4.368 3.960 -0.033 0.000 0.206 407 G HA3 0.428 4.368 3.960 -0.033 0.000 0.206 407 G C 0.921 175.817 174.900 -0.007 0.000 1.115 407 G CA 0.435 45.519 45.100 -0.027 0.000 0.782 407 G HN 0.783 nan 8.290 nan 0.000 0.524 408 G N -0.080 108.689 108.800 -0.051 0.000 2.176 408 G HA2 -0.283 3.657 3.960 -0.033 0.000 0.253 408 G HA3 -0.283 3.657 3.960 -0.033 0.000 0.253 408 G C 0.099 175.142 174.900 0.237 0.000 0.979 408 G CA 0.274 45.354 45.100 -0.033 0.000 0.641 408 G HN 0.727 nan 8.290 nan 0.000 0.530 409 N N 0.781 119.667 118.700 0.310 0.000 2.411 409 N HA 0.390 5.110 4.740 -0.033 0.000 0.259 409 N C 1.937 177.523 175.510 0.126 0.000 1.103 409 N CA 0.594 53.746 53.050 0.169 0.000 0.954 409 N CB 0.549 39.064 38.487 0.048 0.000 1.085 409 N HN 0.284 nan 8.380 nan 0.000 0.485 410 T N 1.415 115.978 114.554 0.015 0.000 2.962 410 T HA -0.208 4.122 4.350 -0.033 0.000 0.270 410 T C 1.581 176.138 174.700 -0.238 0.000 1.088 410 T CA 1.157 63.172 62.100 -0.141 0.000 1.127 410 T CB -0.193 68.624 68.868 -0.085 0.000 0.883 410 T HN 0.710 nan 8.240 nan 0.000 0.493 411 K N 0.308 120.545 120.400 -0.273 0.000 2.147 411 K HA -0.147 4.153 4.320 -0.033 0.000 0.205 411 K C 1.834 178.298 176.600 -0.227 0.000 1.049 411 K CA 1.432 57.548 56.287 -0.285 0.000 0.936 411 K CB -0.781 31.514 32.500 -0.342 0.000 0.722 411 K HN 0.519 nan 8.250 nan 0.000 0.446 412 Y N 1.031 121.289 120.300 -0.071 0.000 2.263 412 Y HA -0.023 4.507 4.550 -0.034 0.000 0.292 412 Y C 2.839 178.632 175.900 -0.179 0.000 1.130 412 Y CA 0.685 58.750 58.100 -0.058 0.000 1.179 412 Y CB -0.120 38.343 38.460 0.006 0.000 0.998 412 Y HN 0.033 nan 8.280 nan 0.000 0.532 413 R N 0.865 121.139 120.500 -0.376 0.000 2.073 413 R HA -0.186 4.133 4.340 -0.033 0.000 0.234 413 R C 1.355 177.495 176.300 -0.267 0.000 1.134 413 R CA 2.184 57.894 56.100 -0.650 0.000 0.952 413 R CB -0.249 29.287 30.300 -1.274 0.000 0.850 413 R HN 0.275 nan 8.270 nan 0.000 0.433 414 D N 0.341 120.630 120.400 -0.185 0.000 2.117 414 D HA -0.125 4.495 4.640 -0.033 0.000 0.197 414 D C 1.763 178.066 176.300 0.006 0.000 0.987 414 D CA 1.512 55.467 54.000 -0.076 0.000 0.829 414 D CB -0.356 40.398 40.800 -0.077 0.000 0.961 414 D HN 0.380 nan 8.370 nan 0.000 0.460 415 A N 0.608 123.452 122.820 0.040 0.000 1.908 415 A HA -0.172 4.128 4.320 -0.033 0.000 0.218 415 A C 2.517 180.232 177.584 0.218 0.000 1.181 415 A CA 1.490 53.605 52.037 0.131 0.000 0.627 415 A CB -0.813 18.324 19.000 0.229 0.000 0.818 415 A HN 0.162 nan 8.150 nan 0.000 0.445 416 V N -0.020 120.010 119.914 0.193 0.000 2.358 416 V HA -0.266 3.834 4.120 -0.033 0.000 0.246 416 V C 2.614 178.882 176.094 0.290 0.000 1.047 416 V CA 2.173 64.621 62.300 0.246 0.000 1.035 416 V CB -0.850 31.070 31.823 0.162 0.000 0.658 416 V HN 0.530 nan 8.190 nan 0.000 0.452 417 R N 0.291 120.912 120.500 0.202 0.000 2.091 417 R HA -0.211 4.109 4.340 -0.033 0.000 0.238 417 R C 2.377 178.863 176.300 0.310 0.000 1.136 417 R CA 1.726 58.032 56.100 0.343 0.000 0.959 417 R CB -0.364 30.052 30.300 0.193 0.000 0.856 417 R HN 0.508 nan 8.270 nan 0.000 0.437 418 K N 0.224 120.750 120.400 0.210 0.000 2.103 418 K HA -0.015 4.285 4.320 -0.033 0.000 0.204 418 K C 2.158 178.904 176.600 0.244 0.000 1.052 418 K CA 1.131 57.526 56.287 0.180 0.000 0.945 418 K CB -0.105 32.445 32.500 0.083 0.000 0.722 418 K HN 0.134 nan 8.250 nan 0.000 0.443 419 A N 1.708 124.700 122.820 0.287 0.000 1.883 419 A HA -0.162 4.138 4.320 -0.033 0.000 0.217 419 A C 2.421 180.213 177.584 0.348 0.000 1.186 419 A CA 2.022 54.283 52.037 0.373 0.000 0.624 419 A CB -0.890 18.401 19.000 0.484 0.000 0.822 419 A HN 0.323 nan 8.150 nan 0.000 0.444 420 A N -0.040 122.945 122.820 0.274 0.000 1.898 420 A HA -0.199 4.101 4.320 -0.033 0.000 0.216 420 A C 1.974 179.657 177.584 0.166 0.000 1.181 420 A CA 2.091 54.178 52.037 0.084 0.000 0.620 420 A CB -0.754 18.188 19.000 -0.096 0.000 0.819 420 A HN 0.604 nan 8.150 nan 0.000 0.442 421 N N -0.766 118.088 118.700 0.258 0.000 2.104 421 N HA -0.194 4.526 4.740 -0.033 0.000 0.190 421 N C 1.421 177.030 175.510 0.165 0.000 1.024 421 N CA 1.940 55.114 53.050 0.207 0.000 0.853 421 N CB -0.520 38.084 38.487 0.195 0.000 1.008 421 N HN 0.471 nan 8.380 nan 0.000 0.424 422 F N 0.789 120.792 119.950 0.088 0.000 2.095 422 F HA -0.135 4.373 4.527 -0.031 0.000 0.298 422 F C 1.912 177.707 175.800 -0.007 0.000 1.104 422 F CA 1.349 59.398 58.000 0.081 0.000 1.232 422 F CB -0.299 38.772 39.000 0.117 0.000 0.987 422 F HN 0.065 nan 8.300 nan 0.000 0.475 423 L N -0.389 120.812 121.223 -0.036 0.000 2.017 423 L HA -0.225 4.095 4.340 -0.033 0.000 0.208 423 L C 2.357 179.052 176.870 -0.292 0.000 1.073 423 L CA 1.213 55.930 54.840 -0.205 0.000 0.745 423 L CB -0.828 41.206 42.059 -0.041 0.000 0.894 423 L HN 0.071 nan 8.230 nan 0.000 0.432 424 V N -0.238 119.582 119.914 -0.156 0.000 2.358 424 V HA -0.227 3.873 4.120 -0.033 0.000 0.246 424 V C 2.187 178.139 176.094 -0.237 0.000 1.047 424 V CA 1.607 63.830 62.300 -0.129 0.000 1.035 424 V CB -0.742 31.095 31.823 0.024 0.000 0.658 424 V HN 0.463 nan 8.190 nan 0.000 0.452 425 N N 1.074 119.613 118.700 -0.268 0.000 2.149 425 N HA -0.158 4.562 4.740 -0.033 0.000 0.188 425 N C 2.149 177.175 175.510 -0.807 0.000 1.019 425 N CA 1.911 54.754 53.050 -0.345 0.000 0.857 425 N CB -0.493 37.904 38.487 -0.150 0.000 0.997 425 N HN 0.657 nan 8.380 nan 0.000 0.426 426 S N -0.056 114.927 115.700 -1.195 0.000 2.447 426 S HA -0.133 4.317 4.470 -0.033 0.000 0.233 426 S C 0.963 175.028 174.600 -0.891 0.000 1.006 426 S CA 0.249 57.458 58.200 -1.652 0.000 0.957 426 S CB -0.217 62.212 63.200 -1.284 0.000 0.773 426 S HN 0.368 nan 8.310 nan 0.000 0.507 427 Q N 0.622 120.086 119.800 -0.559 0.000 2.297 427 Q HA 0.202 4.522 4.340 -0.033 0.000 0.267 427 Q C -1.044 174.808 176.000 -0.248 0.000 1.006 427 Q CA -0.427 55.187 55.803 -0.314 0.000 0.896 427 Q CB 0.279 28.899 28.738 -0.196 0.000 1.186 427 Q HN 0.558 nan 8.270 nan 0.000 0.392 428 Y N 0.933 121.113 120.300 -0.200 0.000 2.385 428 Y HA -0.112 4.421 4.550 -0.028 0.000 0.346 428 Y C 1.907 177.759 175.900 -0.079 0.000 1.270 428 Y CA 0.639 58.663 58.100 -0.128 0.000 1.472 428 Y CB 0.741 39.123 38.460 -0.131 0.000 1.354 428 Y HN 0.857 nan 8.280 nan 0.000 0.611 429 S N -1.475 114.313 115.700 0.146 0.000 2.419 429 S HA -0.225 4.225 4.470 -0.033 0.000 0.235 429 S C 1.672 176.343 174.600 0.118 0.000 1.019 429 S CA 1.582 59.840 58.200 0.098 0.000 0.982 429 S CB -1.139 62.115 63.200 0.090 0.000 0.789 429 S HN 0.889 nan 8.310 nan 0.000 0.490 430 T N -2.778 111.858 114.554 0.136 0.000 3.085 430 T HA 0.442 4.772 4.350 -0.033 0.000 0.263 430 T C 1.675 176.515 174.700 0.233 0.000 1.127 430 T CA 0.925 63.137 62.100 0.186 0.000 1.103 430 T CB -0.368 68.572 68.868 0.120 0.000 0.921 430 T HN 1.229 nan 8.240 nan 0.000 0.510 431 G N 0.932 109.802 108.800 0.116 0.000 2.201 431 G HA2 0.016 3.956 3.960 -0.033 0.000 0.212 431 G HA3 0.016 3.956 3.960 -0.033 0.000 0.212 431 G C 0.315 175.148 174.900 -0.112 0.000 0.994 431 G CA -0.167 44.974 45.100 0.069 0.000 0.644 431 G HN 1.130 nan 8.290 nan 0.000 0.508 432 A N 0.598 123.226 122.820 -0.319 0.000 2.462 432 A HA 0.660 4.960 4.320 -0.033 0.000 0.243 432 A C 0.404 177.846 177.584 -0.237 0.000 1.076 432 A CA 0.330 51.968 52.037 -0.664 0.000 0.773 432 A CB 0.238 18.627 19.000 -1.018 0.000 1.010 432 A HN 0.900 nan 8.150 nan 0.000 0.493 433 L N 4.394 125.421 121.223 -0.325 0.000 2.313 433 L HA 0.421 4.741 4.340 -0.033 0.000 0.283 433 L C -2.119 174.667 176.870 -0.141 0.000 1.013 433 L CA -2.043 52.671 54.840 -0.210 0.000 0.816 433 L CB 1.976 43.889 42.059 -0.243 0.000 1.236 433 L HN 0.533 nan 8.230 nan 0.000 0.419 434 P HA 0.085 nan 4.420 nan 0.000 0.276 434 P C -0.292 177.029 177.300 0.035 0.000 1.252 434 P CA -0.453 62.689 63.100 0.070 0.000 0.802 434 P CB 1.382 33.159 31.700 0.128 0.000 1.035 435 Q N -0.065 119.799 119.800 0.106 0.000 2.137 435 Q HA 0.032 4.352 4.340 -0.033 0.000 0.198 435 Q C -0.319 175.727 176.000 0.076 0.000 0.960 435 Q CA 1.126 56.996 55.803 0.110 0.000 0.847 435 Q CB 0.030 28.912 28.738 0.240 0.000 0.915 435 Q HN 0.393 nan 8.270 nan 0.000 0.448 436 F N -0.570 119.432 119.950 0.088 0.000 2.532 436 F HA 0.442 4.948 4.527 -0.035 0.000 0.321 436 F C -0.977 174.938 175.800 0.193 0.000 1.089 436 F CA -0.848 57.234 58.000 0.138 0.000 0.926 436 F CB 1.759 40.788 39.000 0.048 0.000 1.168 436 F HN -0.070 nan 8.300 nan 0.000 0.459 437 Y N 3.589 124.053 120.300 0.273 0.000 2.442 437 Y HA 0.450 4.980 4.550 -0.033 0.000 0.330 437 Y C -2.876 173.184 175.900 0.266 0.000 1.100 437 Y CA -2.469 55.710 58.100 0.131 0.000 1.034 437 Y CB 2.152 40.520 38.460 -0.153 0.000 1.285 437 Y HN 0.339 nan 8.280 nan 0.000 0.440 438 P HA -0.002 nan 4.420 nan 0.000 0.266 438 P C -0.512 176.657 177.300 -0.218 0.000 1.193 438 P CA 0.407 63.036 63.100 -0.784 0.000 0.770 438 P CB 0.598 32.008 31.700 -0.485 0.000 0.836 439 L N 2.807 123.949 121.223 -0.134 0.000 2.525 439 L HA -0.052 4.268 4.340 -0.033 0.000 0.278 439 L C 1.520 178.359 176.870 -0.053 0.000 1.218 439 L CA 0.840 55.675 54.840 -0.008 0.000 0.878 439 L CB -0.073 41.990 42.059 0.007 0.000 1.127 439 L HN 0.464 nan 8.230 nan 0.000 0.492 440 K N 1.615 121.974 120.400 -0.068 0.000 2.373 440 K HA 0.264 4.564 4.320 -0.033 0.000 0.200 440 K C 0.549 177.057 176.600 -0.154 0.000 1.054 440 K CA 0.285 56.491 56.287 -0.135 0.000 1.065 440 K CB 0.833 33.191 32.500 -0.238 0.000 0.886 440 K HN 0.883 nan 8.250 nan 0.000 0.546 441 G N 0.544 109.262 108.800 -0.137 0.000 2.730 441 G HA2 0.148 4.088 3.960 -0.033 0.000 0.686 441 G HA3 0.148 4.088 3.960 -0.033 0.000 0.686 441 G C 0.198 174.968 174.900 -0.217 0.000 1.343 441 G CA -0.632 44.384 45.100 -0.140 0.000 0.826 441 G HN 0.529 nan 8.290 nan 0.000 0.582 442 G N -0.221 108.465 108.800 -0.190 0.000 2.645 442 G HA2 0.106 4.046 3.960 -0.033 0.000 0.246 442 G HA3 0.106 4.046 3.960 -0.033 0.000 0.246 442 G C 0.889 175.583 174.900 -0.344 0.000 1.322 442 G CA 1.617 46.589 45.100 -0.213 0.000 0.898 442 G HN 2.535 nan 8.290 nan 0.000 0.573 443 Y N -0.192 119.991 120.300 -0.195 0.000 2.315 443 Y HA 0.045 4.574 4.550 -0.035 0.000 0.288 443 Y C 2.916 178.699 175.900 -0.194 0.000 1.154 443 Y CA 2.051 60.010 58.100 -0.234 0.000 1.229 443 Y CB -1.040 37.433 38.460 0.021 0.000 0.980 443 Y HN 1.113 nan 8.280 nan 0.000 0.540 444 S N -0.418 114.919 115.700 -0.605 0.000 2.469 444 S HA -0.208 4.242 4.470 -0.033 0.000 0.238 444 S C 1.263 175.844 174.600 -0.032 0.000 0.998 444 S CA 1.327 59.400 58.200 -0.212 0.000 0.957 444 S CB -0.567 62.481 63.200 -0.254 0.000 0.764 444 S HN 0.524 nan 8.310 nan 0.000 0.514 445 D N 0.954 121.264 120.400 -0.150 0.000 2.224 445 D HA 0.051 4.670 4.640 -0.033 0.000 0.205 445 D C 0.618 176.957 176.300 0.065 0.000 0.965 445 D CA 0.652 54.642 54.000 -0.017 0.000 0.852 445 D CB -0.323 40.433 40.800 -0.073 0.000 0.947 445 D HN 0.502 nan 8.370 nan 0.000 0.494 446 H N 0.251 119.359 119.070 0.064 0.000 2.822 446 H HA 0.310 4.847 4.556 -0.032 0.000 0.373 446 H C 0.420 175.696 175.328 -0.085 0.000 1.223 446 H CA -0.540 55.500 56.048 -0.012 0.000 1.436 446 H CB 0.120 29.911 29.762 0.049 0.000 1.439 446 H HN -0.080 nan 8.280 nan 0.000 0.618 447 A N 1.787 124.565 122.820 -0.070 0.000 2.515 447 A HA 0.183 4.483 4.320 -0.033 0.000 0.263 447 A C 0.158 177.541 177.584 -0.335 0.000 1.096 447 A CA 0.040 51.865 52.037 -0.354 0.000 0.769 447 A CB -0.381 18.256 19.000 -0.606 0.000 1.040 447 A HN 0.608 nan 8.150 nan 0.000 0.505 448 T N 4.363 118.696 114.554 -0.368 0.000 2.947 448 T HA 0.366 4.696 4.350 -0.033 0.000 0.337 448 T C 0.182 174.687 174.700 -0.326 0.000 1.139 448 T CA -0.025 61.941 62.100 -0.223 0.000 0.992 448 T CB -0.212 68.635 68.868 -0.035 0.000 1.043 448 T HN 0.446 nan 8.240 nan 0.000 0.498 449 F N 1.156 121.103 119.950 -0.005 0.000 2.558 449 F HA 0.129 4.632 4.527 -0.039 0.000 0.298 449 F C 1.685 177.406 175.800 -0.131 0.000 1.119 449 F CA -0.526 57.415 58.000 -0.098 0.000 1.451 449 F CB -0.499 38.457 39.000 -0.074 0.000 1.091 449 F HN 0.468 nan 8.300 nan 0.000 0.563 450 N N 1.692 120.438 118.700 0.076 0.000 2.292 450 N HA -0.166 4.554 4.740 -0.033 0.000 0.258 450 N C -0.358 175.105 175.510 -0.077 0.000 1.261 450 N CA 0.423 53.478 53.050 0.009 0.000 0.845 450 N CB 0.125 38.648 38.487 0.061 0.000 1.064 450 N HN 0.174 nan 8.380 nan 0.000 0.471 451 D N 2.152 122.467 120.400 -0.142 0.000 2.870 451 D HA -0.219 4.401 4.640 -0.033 0.000 0.228 451 D C -0.177 175.899 176.300 -0.373 0.000 1.147 451 D CA 0.636 54.508 54.000 -0.212 0.000 0.757 451 D CB -1.444 39.280 40.800 -0.127 0.000 1.091 451 D HN 0.785 nan 8.370 nan 0.000 0.429 452 N N -2.328 116.098 118.700 -0.457 0.000 2.713 452 N HA -0.239 4.481 4.740 -0.033 0.000 0.251 452 N C 1.469 176.628 175.510 -0.585 0.000 1.117 452 N CA 1.276 53.856 53.050 -0.785 0.000 0.770 452 N CB -1.510 35.938 38.487 -1.731 0.000 1.137 452 N HN 0.601 nan 8.380 nan 0.000 0.566 453 G N 1.335 109.944 108.800 -0.319 0.000 2.777 453 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.217 453 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.217 453 G C 1.442 176.221 174.900 -0.202 0.000 1.295 453 G CA 1.503 46.473 45.100 -0.217 0.000 0.800 453 G HN 0.459 nan 8.290 nan 0.000 0.637 454 M N 0.650 120.138 119.600 -0.186 0.000 2.132 454 M HA 0.095 4.555 4.480 -0.033 0.000 0.263 454 M C 2.772 178.963 176.300 -0.183 0.000 1.065 454 M CA 1.886 57.062 55.300 -0.206 0.000 1.122 454 M CB -0.101 32.282 32.600 -0.361 0.000 1.365 454 M HN 0.308 nan 8.290 nan 0.000 0.411 455 A N -0.303 122.454 122.820 -0.104 0.000 1.877 455 A HA -0.181 4.119 4.320 -0.033 0.000 0.216 455 A C 1.732 179.286 177.584 -0.049 0.000 1.186 455 A CA 1.423 53.363 52.037 -0.162 0.000 0.620 455 A CB -1.153 17.801 19.000 -0.076 0.000 0.822 455 A HN 0.646 nan 8.150 nan 0.000 0.443 456 Y N -0.310 119.793 120.300 -0.327 0.000 2.373 456 Y HA 0.108 4.638 4.550 -0.034 0.000 0.293 456 Y C 2.862 178.601 175.900 -0.268 0.000 1.129 456 Y CA -0.080 57.777 58.100 -0.404 0.000 1.226 456 Y CB -1.140 36.774 38.460 -0.910 0.000 1.000 456 Y HN 0.347 nan 8.280 nan 0.000 0.549 457 A N 0.213 122.981 122.820 -0.086 0.000 1.877 457 A HA -0.135 4.165 4.320 -0.033 0.000 0.216 457 A C 2.303 179.823 177.584 -0.107 0.000 1.186 457 A CA 1.432 53.426 52.037 -0.072 0.000 0.620 457 A CB -1.067 17.873 19.000 -0.100 0.000 0.822 457 A HN 0.418 nan 8.150 nan 0.000 0.443 458 L N -0.705 120.382 121.223 -0.228 0.000 2.141 458 L HA -0.138 4.182 4.340 -0.033 0.000 0.209 458 L C 2.696 179.545 176.870 -0.034 0.000 1.094 458 L CA 1.592 56.252 54.840 -0.301 0.000 0.763 458 L CB -0.871 40.681 42.059 -0.844 0.000 0.908 458 L HN 0.322 nan 8.230 nan 0.000 0.437 459 T N -0.549 114.035 114.554 0.050 0.000 2.746 459 T HA -0.137 4.193 4.350 -0.033 0.000 0.267 459 T C 2.040 176.834 174.700 0.156 0.000 1.039 459 T CA 1.250 63.501 62.100 0.250 0.000 1.142 459 T CB -0.164 68.772 68.868 0.113 0.000 0.866 459 T HN 0.056 nan 8.240 nan 0.000 0.444 460 V N 1.574 121.545 119.914 0.094 0.000 2.261 460 V HA -0.121 3.979 4.120 -0.033 0.000 0.246 460 V C 2.502 178.583 176.094 -0.022 0.000 1.047 460 V CA 1.525 63.891 62.300 0.111 0.000 1.015 460 V CB -0.693 31.221 31.823 0.152 0.000 0.642 460 V HN 0.432 nan 8.190 nan 0.000 0.446 461 L N 0.149 121.301 121.223 -0.117 0.000 2.131 461 L HA -0.225 4.095 4.340 -0.033 0.000 0.210 461 L C 2.331 179.176 176.870 -0.041 0.000 1.092 461 L CA 2.091 56.767 54.840 -0.275 0.000 0.759 461 L CB -0.635 41.283 42.059 -0.235 0.000 0.903 461 L HN 0.470 nan 8.230 nan 0.000 0.435 462 D N -0.154 120.345 120.400 0.164 0.000 2.117 462 D HA -0.213 4.407 4.640 -0.033 0.000 0.198 462 D C 2.107 178.592 176.300 0.309 0.000 0.982 462 D CA 1.277 55.441 54.000 0.273 0.000 0.828 462 D CB -0.082 40.960 40.800 0.405 0.000 0.967 462 D HN 0.216 nan 8.370 nan 0.000 0.464 463 F N 0.471 120.498 119.950 0.129 0.000 2.134 463 F HA -0.088 4.418 4.527 -0.034 0.000 0.299 463 F C 2.527 178.458 175.800 0.219 0.000 1.097 463 F CA 0.898 59.025 58.000 0.211 0.000 1.264 463 F CB -0.139 39.060 39.000 0.333 0.000 1.001 463 F HN 0.049 nan 8.300 nan 0.000 0.479 464 A N -0.047 122.856 122.820 0.138 0.000 1.898 464 A HA -0.112 4.188 4.320 -0.033 0.000 0.216 464 A C 2.315 180.006 177.584 0.179 0.000 1.181 464 A CA 1.544 53.536 52.037 -0.075 0.000 0.620 464 A CB -1.224 17.334 19.000 -0.737 0.000 0.819 464 A HN 0.327 nan 8.150 nan 0.000 0.442 465 A N -0.139 122.785 122.820 0.173 0.000 1.978 465 A HA -0.157 4.143 4.320 -0.033 0.000 0.220 465 A C 1.685 179.348 177.584 0.131 0.000 1.170 465 A CA 1.608 53.756 52.037 0.185 0.000 0.636 465 A CB -0.420 18.681 19.000 0.169 0.000 0.810 465 A HN 0.529 nan 8.150 nan 0.000 0.448 466 N N -0.704 118.067 118.700 0.118 0.000 2.235 466 N HA 0.085 4.805 4.740 -0.033 0.000 0.209 466 N C -0.432 175.119 175.510 0.069 0.000 1.122 466 N CA 0.199 53.285 53.050 0.061 0.000 0.845 466 N CB 0.281 38.763 38.487 -0.008 0.000 1.004 466 N HN 0.435 nan 8.380 nan 0.000 0.499 467 K N 0.311 120.804 120.400 0.154 0.000 3.209 467 K HA -0.200 4.100 4.320 -0.033 0.000 0.289 467 K C -0.361 176.323 176.600 0.141 0.000 1.191 467 K CA 0.675 57.069 56.287 0.178 0.000 0.851 467 K CB -0.841 31.729 32.500 0.117 0.000 1.242 467 K HN 0.294 nan 8.250 nan 0.000 0.480 468 R N 0.440 121.013 120.500 0.121 0.000 2.539 468 R HA 0.425 4.745 4.340 -0.033 0.000 0.275 468 R C 0.525 176.931 176.300 0.175 0.000 1.077 468 R CA 0.145 56.256 56.100 0.019 0.000 1.097 468 R CB 0.683 30.763 30.300 -0.366 0.000 1.018 468 R HN 0.236 nan 8.270 nan 0.000 0.483 469 A N 3.846 126.713 122.820 0.077 0.000 2.531 469 A HA 0.119 4.419 4.320 -0.033 0.000 0.236 469 A C -1.577 175.993 177.584 -0.024 0.000 1.062 469 A CA -0.872 51.173 52.037 0.014 0.000 0.760 469 A CB -0.083 18.902 19.000 -0.024 0.000 0.995 469 A HN 0.573 nan 8.150 nan 0.000 0.501 470 P HA 0.161 nan 4.420 nan 0.000 0.254 470 P C -0.173 176.932 177.300 -0.324 0.000 1.494 470 P CA 0.257 63.148 63.100 -0.347 0.000 0.961 470 P CB -0.070 31.370 31.700 -0.434 0.000 1.493 471 F N 1.062 121.098 119.950 0.142 0.000 2.692 471 F HA 0.088 4.595 4.527 -0.033 0.000 0.303 471 F C 1.031 176.930 175.800 0.164 0.000 1.114 471 F CA -0.321 57.792 58.000 0.189 0.000 1.361 471 F CB -0.471 38.729 39.000 0.334 0.000 1.063 471 F HN -0.045 nan 8.300 nan 0.000 0.550 472 D N -0.421 120.098 120.400 0.199 0.000 2.881 472 D HA 0.060 4.680 4.640 -0.033 0.000 0.240 472 D C 0.660 177.013 176.300 0.089 0.000 1.249 472 D CA 0.072 54.154 54.000 0.137 0.000 0.839 472 D CB -0.850 39.995 40.800 0.075 0.000 1.042 472 D HN 0.255 nan 8.370 nan 0.000 0.475 473 T N -2.850 111.776 114.554 0.120 0.000 2.708 473 T HA 0.263 4.593 4.350 -0.033 0.000 0.256 473 T C 0.599 175.381 174.700 0.137 0.000 0.946 473 T CA -0.466 61.686 62.100 0.088 0.000 1.039 473 T CB 0.951 69.855 68.868 0.060 0.000 1.557 473 T HN -0.054 nan 8.240 nan 0.000 0.576 474 D N 0.185 120.681 120.400 0.161 0.000 2.336 474 D HA 0.047 4.667 4.640 -0.033 0.000 0.228 474 D C 1.661 178.039 176.300 0.130 0.000 1.120 474 D CA -0.180 53.910 54.000 0.150 0.000 0.839 474 D CB -0.328 40.554 40.800 0.136 0.000 0.932 474 D HN 0.280 nan 8.370 nan 0.000 0.509 475 V N -0.574 119.398 119.914 0.096 0.000 2.490 475 V HA -0.006 4.094 4.120 -0.033 0.000 0.250 475 V C -0.249 175.672 176.094 -0.288 0.000 1.061 475 V CA 1.165 63.350 62.300 -0.193 0.000 1.064 475 V CB -0.404 31.190 31.823 -0.381 0.000 0.670 475 V HN 0.023 nan 8.190 nan 0.000 0.461 476 F N -0.076 119.989 119.950 0.192 0.000 2.577 476 F HA 0.636 5.144 4.527 -0.032 0.000 0.318 476 F C 0.435 176.289 175.800 0.089 0.000 1.065 476 F CA -0.811 57.280 58.000 0.151 0.000 0.929 476 F CB 1.666 40.800 39.000 0.224 0.000 1.237 476 F HN 0.015 nan 8.300 nan 0.000 0.468 477 S N -0.041 115.812 115.700 0.256 0.000 2.713 477 S HA 0.310 4.760 4.470 -0.033 0.000 0.283 477 S C 0.497 175.130 174.600 0.054 0.000 1.161 477 S CA -0.615 57.656 58.200 0.118 0.000 0.999 477 S CB 1.246 64.486 63.200 0.066 0.000 1.039 477 S HN 0.536 nan 8.310 nan 0.000 0.548 478 D N 1.201 121.619 120.400 0.030 0.000 2.133 478 D HA -0.136 4.484 4.640 -0.033 0.000 0.192 478 D C 1.611 177.873 176.300 -0.063 0.000 1.001 478 D CA 1.810 55.808 54.000 -0.004 0.000 0.844 478 D CB -0.709 40.093 40.800 0.003 0.000 0.944 478 D HN 0.679 nan 8.370 nan 0.000 0.447 479 N N 0.355 119.012 118.700 -0.072 0.000 2.188 479 N HA -0.101 4.619 4.740 -0.033 0.000 0.184 479 N C 1.217 176.581 175.510 -0.243 0.000 1.018 479 N CA 0.935 53.914 53.050 -0.118 0.000 0.858 479 N CB 0.041 38.480 38.487 -0.079 0.000 0.989 479 N HN 0.122 nan 8.380 nan 0.000 0.426 480 D N 0.569 120.787 120.400 -0.302 0.000 2.106 480 D HA -0.146 4.474 4.640 -0.033 0.000 0.191 480 D C 1.869 177.530 176.300 -1.066 0.000 0.997 480 D CA 1.069 54.645 54.000 -0.705 0.000 0.834 480 D CB -0.179 40.325 40.800 -0.493 0.000 0.956 480 D HN 0.258 nan 8.370 nan 0.000 0.448 481 R N -0.020 120.169 120.500 -0.518 0.000 2.105 481 R HA -0.074 4.246 4.340 -0.033 0.000 0.239 481 R C 2.341 178.516 176.300 -0.209 0.000 1.135 481 R CA 1.390 57.322 56.100 -0.281 0.000 0.967 481 R CB -0.357 29.918 30.300 -0.041 0.000 0.861 481 R HN 0.164 nan 8.270 nan 0.000 0.442 482 T N 0.243 114.677 114.554 -0.200 0.000 2.777 482 T HA -0.136 4.194 4.350 -0.033 0.000 0.266 482 T C 1.730 176.340 174.700 -0.151 0.000 1.040 482 T CA 1.071 63.096 62.100 -0.125 0.000 1.141 482 T CB -0.143 68.667 68.868 -0.097 0.000 0.868 482 T HN 0.271 nan 8.240 nan 0.000 0.444 483 R N -0.081 120.249 120.500 -0.282 0.000 2.096 483 R HA -0.119 4.201 4.340 -0.033 0.000 0.240 483 R C 2.046 178.274 176.300 -0.120 0.000 1.139 483 R CA 1.677 57.621 56.100 -0.260 0.000 0.952 483 R CB -0.318 29.735 30.300 -0.412 0.000 0.854 483 R HN 0.327 nan 8.270 nan 0.000 0.436 484 F N 0.767 120.641 119.950 -0.127 0.000 2.163 484 F HA -0.033 4.473 4.527 -0.035 0.000 0.297 484 F C 2.312 178.080 175.800 -0.054 0.000 1.094 484 F CA 1.037 58.961 58.000 -0.127 0.000 1.290 484 F CB -0.906 37.969 39.000 -0.208 0.000 1.017 484 F HN 0.027 nan 8.300 nan 0.000 0.483 485 K N 0.212 120.687 120.400 0.125 0.000 2.032 485 K HA -0.184 4.116 4.320 -0.033 0.000 0.209 485 K C 1.986 178.635 176.600 0.081 0.000 1.048 485 K CA 2.111 58.454 56.287 0.094 0.000 0.927 485 K CB -0.374 32.159 32.500 0.054 0.000 0.712 485 K HN 0.165 nan 8.250 nan 0.000 0.441 486 T N 0.693 115.277 114.554 0.049 0.000 2.720 486 T HA -0.181 4.149 4.350 -0.033 0.000 0.268 486 T C 1.837 176.575 174.700 0.063 0.000 1.037 486 T CA 1.451 63.578 62.100 0.045 0.000 1.144 486 T CB -0.390 68.487 68.868 0.016 0.000 0.864 486 T HN 0.462 nan 8.240 nan 0.000 0.444 487 A N 0.864 123.727 122.820 0.072 0.000 1.902 487 A HA -0.066 4.234 4.320 -0.033 0.000 0.217 487 A C 2.595 180.223 177.584 0.073 0.000 1.181 487 A CA 1.496 53.569 52.037 0.060 0.000 0.623 487 A CB -1.010 18.026 19.000 0.060 0.000 0.818 487 A HN 0.368 nan 8.150 nan 0.000 0.443 488 V N -0.332 119.649 119.914 0.113 0.000 2.343 488 V HA -0.218 3.882 4.120 -0.033 0.000 0.247 488 V C 2.730 178.948 176.094 0.208 0.000 1.051 488 V CA 2.422 64.828 62.300 0.176 0.000 1.036 488 V CB -1.261 30.702 31.823 0.234 0.000 0.654 488 V HN 0.609 nan 8.190 nan 0.000 0.451 489 T N 0.069 114.716 114.554 0.156 0.000 2.708 489 T HA -0.202 4.128 4.350 -0.033 0.000 0.266 489 T C 1.897 176.686 174.700 0.149 0.000 1.037 489 T CA 1.590 63.776 62.100 0.143 0.000 1.146 489 T CB -0.224 68.705 68.868 0.102 0.000 0.865 489 T HN 0.524 nan 8.240 nan 0.000 0.435 490 K N 0.722 121.197 120.400 0.126 0.000 2.057 490 K HA -0.021 4.279 4.320 -0.033 0.000 0.207 490 K C 2.677 179.382 176.600 0.175 0.000 1.049 490 K CA 1.321 57.689 56.287 0.136 0.000 0.931 490 K CB -0.603 31.957 32.500 0.099 0.000 0.714 490 K HN 0.389 nan 8.250 nan 0.000 0.440 491 G N 1.029 109.911 108.800 0.137 0.000 2.432 491 G HA2 -0.232 3.708 3.960 -0.033 0.000 0.219 491 G HA3 -0.232 3.708 3.960 -0.033 0.000 0.219 491 G C 1.502 176.549 174.900 0.245 0.000 1.135 491 G CA 1.167 46.344 45.100 0.130 0.000 0.767 491 G HN 0.212 nan 8.290 nan 0.000 0.550 492 T N 0.343 115.075 114.554 0.297 0.000 2.777 492 T HA -0.094 4.236 4.350 -0.033 0.000 0.266 492 T C 2.016 176.880 174.700 0.272 0.000 1.040 492 T CA 1.594 63.911 62.100 0.361 0.000 1.141 492 T CB -0.260 68.796 68.868 0.313 0.000 0.868 492 T HN 0.412 nan 8.240 nan 0.000 0.444 493 D N -0.343 120.196 120.400 0.233 0.000 2.144 493 D HA -0.130 4.490 4.640 -0.033 0.000 0.199 493 D C 1.774 178.214 176.300 0.233 0.000 0.984 493 D CA 0.873 54.989 54.000 0.193 0.000 0.834 493 D CB -0.179 40.724 40.800 0.172 0.000 0.955 493 D HN 0.455 nan 8.370 nan 0.000 0.465 494 Y N 0.640 121.072 120.300 0.219 0.000 2.145 494 Y HA -0.121 4.416 4.550 -0.021 0.000 0.286 494 Y C 2.034 178.127 175.900 0.322 0.000 1.145 494 Y CA 1.553 59.841 58.100 0.314 0.000 1.148 494 Y CB -0.253 38.340 38.460 0.223 0.000 0.981 494 Y HN 0.021 nan 8.280 nan 0.000 0.507 495 I N -0.264 120.562 120.570 0.426 0.000 2.163 495 I HA -0.373 3.777 4.170 -0.033 0.000 0.243 495 I C 2.308 178.656 176.117 0.385 0.000 1.085 495 I CA 1.511 63.029 61.300 0.363 0.000 1.347 495 I CB -0.480 37.637 38.000 0.195 0.000 1.044 495 I HN 0.271 nan 8.210 nan 0.000 0.408 496 L N 0.198 121.567 121.223 0.244 0.000 2.046 496 L HA -0.215 4.105 4.340 -0.033 0.000 0.208 496 L C 2.480 179.360 176.870 0.017 0.000 1.077 496 L CA 1.540 56.478 54.840 0.163 0.000 0.747 496 L CB -0.503 41.621 42.059 0.108 0.000 0.896 496 L HN 0.150 nan 8.230 nan 0.000 0.432 497 K N -0.144 120.192 120.400 -0.105 0.000 2.217 497 K HA -0.050 4.250 4.320 -0.033 0.000 0.202 497 K C 2.021 178.416 176.600 -0.341 0.000 1.051 497 K CA 1.105 57.182 56.287 -0.349 0.000 0.952 497 K CB -0.112 31.952 32.500 -0.726 0.000 0.736 497 K HN 0.264 nan 8.250 nan 0.000 0.453 498 A N 0.818 123.525 122.820 -0.189 0.000 2.123 498 A HA -0.048 4.252 4.320 -0.033 0.000 0.214 498 A C 0.874 178.418 177.584 -0.066 0.000 1.152 498 A CA 0.022 51.999 52.037 -0.100 0.000 0.728 498 A CB -0.144 18.706 19.000 -0.251 0.000 0.814 498 A HN 0.285 nan 8.150 nan 0.000 0.464 499 Q N 0.133 119.857 119.800 -0.128 0.000 2.286 499 Q HA -0.028 4.292 4.340 -0.033 0.000 0.290 499 Q C -0.561 175.251 176.000 -0.314 0.000 1.049 499 Q CA -0.269 55.169 55.803 -0.608 0.000 0.923 499 Q CB 0.291 28.709 28.738 -0.534 0.000 1.183 499 Q HN 0.647 nan 8.270 nan 0.000 0.383 500 W N 5.498 126.477 121.300 -0.536 0.000 2.316 500 W HA 0.247 4.893 4.660 -0.024 0.000 0.311 500 W C -1.035 175.319 176.519 -0.275 0.000 1.217 500 W CA -0.641 56.528 57.345 -0.294 0.000 1.199 500 W CB 0.760 30.083 29.460 -0.228 0.000 1.202 500 W HN 0.562 nan 8.180 nan 0.000 0.528 501 K N 5.081 124.981 120.400 -0.834 0.000 2.268 501 K HA 0.058 4.358 4.320 -0.033 0.000 0.276 501 K C -0.112 175.965 176.600 -0.872 0.000 1.080 501 K CA -0.267 55.606 56.287 -0.690 0.000 0.910 501 K CB 1.339 33.529 32.500 -0.516 0.000 1.163 501 K HN 0.407 nan 8.250 nan 0.000 0.465 502 Q N 3.890 123.453 119.800 -0.395 0.000 2.389 502 Q HA 0.034 4.354 4.340 -0.033 0.000 0.244 502 Q C -0.622 175.322 176.000 -0.094 0.000 1.056 502 Q CA -0.138 55.610 55.803 -0.090 0.000 0.908 502 Q CB 0.223 29.046 28.738 0.141 0.000 1.273 502 Q HN 0.495 nan 8.270 nan 0.000 0.471 503 N N 3.687 122.322 118.700 -0.109 0.000 2.707 503 N HA -0.263 4.457 4.740 -0.033 0.000 0.253 503 N C 0.514 175.964 175.510 -0.100 0.000 0.998 503 N CA 1.306 54.308 53.050 -0.080 0.000 0.751 503 N CB -1.286 37.190 38.487 -0.017 0.000 0.920 503 N HN 1.051 nan 8.380 nan 0.000 0.539 504 G N -2.935 105.769 108.800 -0.160 0.000 2.199 504 G HA2 -0.314 3.626 3.960 -0.033 0.000 0.254 504 G HA3 -0.314 3.626 3.960 -0.033 0.000 0.254 504 G C -0.029 174.794 174.900 -0.128 0.000 0.982 504 G CA 0.254 45.269 45.100 -0.141 0.000 0.632 504 G HN 0.471 nan 8.290 nan 0.000 0.529 505 V N 2.424 122.267 119.914 -0.119 0.000 2.370 505 V HA 0.506 4.606 4.120 -0.033 0.000 0.283 505 V C 1.112 177.129 176.094 -0.127 0.000 1.023 505 V CA -0.814 61.434 62.300 -0.087 0.000 0.857 505 V CB 1.664 33.470 31.823 -0.027 0.000 0.985 505 V HN 0.339 nan 8.190 nan 0.000 0.443 506 L N 5.419 126.560 121.223 -0.136 0.000 2.540 506 L HA 0.153 4.473 4.340 -0.033 0.000 0.276 506 L C 1.236 177.999 176.870 -0.179 0.000 1.212 506 L CA 0.732 55.462 54.840 -0.184 0.000 0.893 506 L CB 1.029 42.994 42.059 -0.157 0.000 1.138 506 L HN 1.050 nan 8.230 nan 0.000 0.491 507 T N 0.690 115.064 114.554 -0.301 0.000 1.812 507 T HA 0.490 4.820 4.350 -0.033 0.000 0.173 507 T C 0.415 174.686 174.700 -0.716 0.000 0.710 507 T CA 0.360 62.202 62.100 -0.432 0.000 1.065 507 T CB 0.423 68.988 68.868 -0.504 0.000 3.214 507 T HN 0.379 nan 8.240 nan 0.000 0.403 508 V N -3.223 116.104 119.914 -0.979 0.000 5.412 508 V HA 0.722 4.822 4.120 -0.033 0.000 0.289 508 V C -1.120 174.356 176.094 -1.029 0.000 1.523 508 V CA -1.490 60.162 62.300 -1.080 0.000 0.771 508 V CB 0.777 32.132 31.823 -0.780 0.000 1.379 508 V HN 0.815 nan 8.190 nan 0.000 0.431 509 W N -1.371 119.791 121.300 -0.230 0.000 2.962 509 W HA 0.649 5.288 4.660 -0.036 0.000 0.341 509 W C -0.501 176.058 176.519 0.067 0.000 1.155 509 W CA -0.857 56.486 57.345 -0.005 0.000 1.165 509 W CB 1.779 31.091 29.460 -0.245 0.000 1.435 509 W HN 0.849 nan 8.180 nan 0.000 0.546 510 C N 1.314 120.938 119.300 0.539 0.000 2.580 510 C HA 0.455 4.895 4.460 -0.033 0.000 0.371 510 C C 1.802 177.032 174.990 0.401 0.000 1.308 510 C CA 0.519 59.664 59.018 0.213 0.000 2.428 510 C CB 0.461 28.075 27.740 -0.211 0.000 2.529 510 C HN 0.829 nan 8.230 nan 0.000 0.657 511 A N 2.202 125.175 122.820 0.255 0.000 2.121 511 A HA 0.056 4.356 4.320 -0.033 0.000 0.218 511 A C 0.707 178.478 177.584 0.311 0.000 1.154 511 A CA 1.536 53.732 52.037 0.265 0.000 0.679 511 A CB -0.199 18.894 19.000 0.156 0.000 0.795 511 A HN 0.942 nan 8.150 nan 0.000 0.458 512 Q N -0.575 119.384 119.800 0.265 0.000 2.353 512 Q HA 0.445 4.765 4.340 -0.033 0.000 0.275 512 Q C -1.741 174.329 176.000 0.118 0.000 1.029 512 Q CA -0.491 55.438 55.803 0.209 0.000 0.848 512 Q CB 1.020 29.857 28.738 0.164 0.000 1.390 512 Q HN 0.543 nan 8.270 nan 0.000 0.401 513 H N 0.336 119.456 119.070 0.083 0.000 2.797 513 H HA 0.527 5.060 4.556 -0.037 0.000 0.372 513 H C -0.058 175.235 175.328 -0.060 0.000 1.168 513 H CA -0.696 55.404 56.048 0.086 0.000 1.163 513 H CB 2.311 32.292 29.762 0.364 0.000 1.778 513 H HN 0.910 nan 8.280 nan 0.000 0.551 514 G N 0.067 108.868 108.800 0.002 0.000 2.340 514 G HA2 0.202 4.142 3.960 -0.033 0.000 0.245 514 G HA3 0.202 4.142 3.960 -0.033 0.000 0.245 514 G C 0.933 175.824 174.900 -0.016 0.000 1.294 514 G CA 0.307 45.378 45.100 -0.049 0.000 0.896 514 G HN 0.736 nan 8.290 nan 0.000 0.522 515 A N 2.458 125.163 122.820 -0.192 0.000 1.972 515 A HA 0.008 4.308 4.320 -0.033 0.000 0.219 515 A C 2.171 179.463 177.584 -0.486 0.000 1.169 515 A CA 1.126 52.821 52.037 -0.571 0.000 0.635 515 A CB -0.107 18.062 19.000 -1.385 0.000 0.810 515 A HN 0.607 nan 8.150 nan 0.000 0.446 516 L N -1.114 119.906 121.223 -0.339 0.000 2.425 516 L HA 0.076 4.396 4.340 -0.033 0.000 0.215 516 L C 1.608 178.343 176.870 -0.224 0.000 1.065 516 L CA 0.927 55.612 54.840 -0.257 0.000 0.842 516 L CB -0.170 41.821 42.059 -0.113 0.000 1.033 516 L HN 0.497 nan 8.230 nan 0.000 0.474 517 D N -2.138 118.192 120.400 -0.116 0.000 2.379 517 D HA -0.112 4.508 4.640 -0.033 0.000 0.208 517 D C 0.673 177.098 176.300 0.209 0.000 1.065 517 D CA -0.204 53.831 54.000 0.058 0.000 0.848 517 D CB 0.053 40.898 40.800 0.075 0.000 0.949 517 D HN 0.228 nan 8.370 nan 0.000 0.509 518 Y N -0.519 119.857 120.300 0.127 0.000 4.916 518 Y HA -0.298 4.243 4.550 -0.016 0.000 0.247 518 Y C 0.141 176.214 175.900 0.287 0.000 0.962 518 Y CA 0.860 59.038 58.100 0.131 0.000 1.933 518 Y CB -2.361 36.084 38.460 -0.025 0.000 1.451 518 Y HN 0.155 nan 8.280 nan 0.000 0.539 519 Q N 2.077 122.056 119.800 0.300 0.000 2.340 519 Q HA 0.279 4.599 4.340 -0.033 0.000 0.249 519 Q C -2.257 173.749 176.000 0.011 0.000 0.957 519 Q CA -1.887 54.048 55.803 0.221 0.000 0.882 519 Q CB 0.386 29.197 28.738 0.120 0.000 1.235 519 Q HN -0.016 nan 8.270 nan 0.000 0.439 520 P HA -0.033 nan 4.420 nan 0.000 0.266 520 P C -0.945 176.175 177.300 -0.300 0.000 1.195 520 P CA 0.388 63.180 63.100 -0.514 0.000 0.768 520 P CB 0.608 31.983 31.700 -0.541 0.000 0.838 521 K N 2.239 122.461 120.400 -0.297 0.000 2.443 521 K HA 0.402 4.702 4.320 -0.033 0.000 0.251 521 K C 0.018 176.546 176.600 -0.120 0.000 0.972 521 K CA -0.898 55.243 56.287 -0.243 0.000 0.833 521 K CB 2.149 34.310 32.500 -0.566 0.000 1.317 521 K HN 0.325 nan 8.250 nan 0.000 0.441 522 K N 0.466 120.833 120.400 -0.055 0.000 2.120 522 K HA 0.488 4.788 4.320 -0.033 0.000 0.245 522 K C 0.412 176.997 176.600 -0.024 0.000 1.024 522 K CA -0.338 55.917 56.287 -0.052 0.000 0.906 522 K CB 0.839 33.303 32.500 -0.060 0.000 1.051 522 K HN 0.687 nan 8.250 nan 0.000 0.491 523 A N 1.467 124.164 122.820 -0.205 0.000 3.044 523 A HA 0.301 4.601 4.320 -0.033 0.000 0.200 523 A C -0.179 176.891 177.584 -0.856 0.000 1.557 523 A CA -0.397 51.288 52.037 -0.587 0.000 1.647 523 A CB -0.135 18.528 19.000 -0.562 0.000 1.580 523 A HN 0.618 nan 8.150 nan 0.000 0.503 524 R N -0.649 119.243 120.500 -1.013 0.000 2.827 524 R HA 0.363 4.683 4.340 -0.033 0.000 0.269 524 R C 1.334 177.217 176.300 -0.696 0.000 1.048 524 R CA 0.306 55.914 56.100 -0.820 0.000 1.173 524 R CB 0.206 29.941 30.300 -0.942 0.000 1.070 524 R HN 0.668 nan 8.270 nan 0.000 0.498 525 A N 1.609 124.141 122.820 -0.481 0.000 1.997 525 A HA -0.216 4.084 4.320 -0.033 0.000 0.221 525 A C 1.382 178.868 177.584 -0.164 0.000 1.172 525 A CA 1.666 53.578 52.037 -0.209 0.000 0.645 525 A CB -0.715 18.280 19.000 -0.009 0.000 0.813 525 A HN 0.834 nan 8.150 nan 0.000 0.454 526 Y N -1.487 118.751 120.300 -0.104 0.000 2.493 526 Y HA 0.583 5.114 4.550 -0.032 0.000 0.275 526 Y C 0.044 175.775 175.900 -0.283 0.000 1.183 526 Y CA -0.424 57.621 58.100 -0.092 0.000 1.258 526 Y CB -0.406 38.053 38.460 -0.001 0.000 1.108 526 Y HN 0.242 nan 8.280 nan 0.000 0.521 527 E N 2.199 122.128 120.200 -0.451 0.000 2.256 527 E HA 0.391 4.721 4.350 -0.033 0.000 0.243 527 E C -0.853 175.586 176.600 -0.269 0.000 0.925 527 E CA -0.252 55.918 56.400 -0.382 0.000 0.748 527 E CB 0.907 30.456 29.700 -0.253 0.000 1.206 527 E HN 0.366 nan 8.360 nan 0.000 0.428 528 L N 1.391 122.438 121.223 -0.293 0.000 2.400 528 L HA 0.378 4.698 4.340 -0.033 0.000 0.264 528 L C 0.397 177.278 176.870 0.018 0.000 1.061 528 L CA -1.177 53.606 54.840 -0.095 0.000 0.799 528 L CB 0.619 42.649 42.059 -0.049 0.000 1.240 528 L HN 0.313 nan 8.230 nan 0.000 0.461 529 E N 0.939 121.125 120.200 -0.024 0.000 2.414 529 E HA 0.329 4.659 4.350 -0.033 0.000 0.263 529 E C -0.542 176.080 176.600 0.036 0.000 1.000 529 E CA 0.143 56.504 56.400 -0.065 0.000 0.914 529 E CB 0.487 30.095 29.700 -0.153 0.000 0.948 529 E HN 0.636 nan 8.360 nan 0.000 0.444 530 S N 1.015 116.706 115.700 -0.014 0.000 2.710 530 S HA 0.235 4.685 4.470 -0.033 0.000 0.274 530 S C -1.072 173.521 174.600 -0.013 0.000 1.029 530 S CA -1.135 57.144 58.200 0.131 0.000 0.864 530 S CB 0.066 63.510 63.200 0.406 0.000 1.103 530 S HN 0.315 nan 8.310 nan 0.000 0.460 531 L N 2.007 123.245 121.223 0.025 0.000 2.380 531 L HA 0.539 4.858 4.340 -0.033 0.000 0.273 531 L C 0.632 177.569 176.870 0.111 0.000 1.138 531 L CA -0.386 54.427 54.840 -0.046 0.000 0.832 531 L CB 1.382 43.332 42.059 -0.181 0.000 1.124 531 L HN 0.829 nan 8.230 nan 0.000 0.454 532 S N 1.742 117.469 115.700 0.046 0.000 2.411 532 S HA 0.268 4.717 4.470 -0.033 0.000 0.294 532 S C 1.179 175.851 174.600 0.119 0.000 1.115 532 S CA -0.338 57.877 58.200 0.026 0.000 1.071 532 S CB 1.187 64.385 63.200 -0.003 0.000 0.967 532 S HN 0.793 nan 8.310 nan 0.000 0.488 533 G N 3.424 112.391 108.800 0.279 0.000 2.448 533 G HA2 -0.164 3.776 3.960 -0.033 0.000 0.219 533 G HA3 -0.164 3.776 3.960 -0.033 0.000 0.219 533 G C 1.575 176.561 174.900 0.143 0.000 1.127 533 G CA 0.963 46.375 45.100 0.520 0.000 0.766 533 G HN 0.821 nan 8.290 nan 0.000 0.552 534 S N 0.846 116.291 115.700 -0.425 0.000 2.325 534 S HA -0.012 4.438 4.470 -0.033 0.000 0.214 534 S C 1.902 176.298 174.600 -0.340 0.000 1.031 534 S CA 1.202 58.902 58.200 -0.833 0.000 0.972 534 S CB -0.252 62.389 63.200 -0.932 0.000 0.908 534 S HN 0.266 nan 8.310 nan 0.000 0.453 535 E N 1.848 121.925 120.200 -0.206 0.000 2.358 535 E HA 0.134 4.464 4.350 -0.033 0.000 0.195 535 E C 2.079 178.626 176.600 -0.089 0.000 1.010 535 E CA 0.596 56.905 56.400 -0.153 0.000 0.856 535 E CB -0.561 29.095 29.700 -0.074 0.000 0.795 535 E HN 0.537 nan 8.360 nan 0.000 0.504 536 S N 0.810 116.570 115.700 0.100 0.000 2.423 536 S HA -0.079 4.371 4.470 -0.033 0.000 0.231 536 S C 2.199 176.938 174.600 0.232 0.000 1.014 536 S CA 0.588 58.953 58.200 0.274 0.000 0.965 536 S CB -0.108 63.395 63.200 0.506 0.000 0.785 536 S HN 0.070 nan 8.310 nan 0.000 0.495 537 V N 1.775 121.737 119.914 0.081 0.000 2.255 537 V HA -0.182 3.917 4.120 -0.033 0.000 0.247 537 V C 2.683 178.728 176.094 -0.082 0.000 1.051 537 V CA 2.104 64.305 62.300 -0.165 0.000 1.018 537 V CB -1.527 30.131 31.823 -0.274 0.000 0.641 537 V HN 0.572 nan 8.190 nan 0.000 0.445 538 G N -0.401 108.336 108.800 -0.105 0.000 2.422 538 G HA2 -0.197 3.743 3.960 -0.033 0.000 0.218 538 G HA3 -0.197 3.743 3.960 -0.033 0.000 0.218 538 G C 1.663 176.546 174.900 -0.029 0.000 1.146 538 G CA 1.214 46.291 45.100 -0.039 0.000 0.769 538 G HN 0.374 nan 8.290 nan 0.000 0.547 539 V N 0.997 120.772 119.914 -0.232 0.000 2.261 539 V HA -0.162 3.938 4.120 -0.033 0.000 0.246 539 V C 2.929 178.892 176.094 -0.219 0.000 1.047 539 V CA 1.643 63.673 62.300 -0.450 0.000 1.015 539 V CB -0.530 30.524 31.823 -1.281 0.000 0.642 539 V HN 0.349 nan 8.190 nan 0.000 0.446 540 L N 0.082 121.247 121.223 -0.097 0.000 2.046 540 L HA -0.177 4.143 4.340 -0.033 0.000 0.208 540 L C 2.741 179.673 176.870 0.104 0.000 1.077 540 L CA 1.586 56.482 54.840 0.093 0.000 0.747 540 L CB -0.839 41.344 42.059 0.208 0.000 0.896 540 L HN 0.364 nan 8.230 nan 0.000 0.432 541 A N 0.022 122.892 122.820 0.083 0.000 1.908 541 A HA -0.283 4.017 4.320 -0.033 0.000 0.218 541 A C 2.187 179.830 177.584 0.098 0.000 1.181 541 A CA 1.813 53.897 52.037 0.079 0.000 0.627 541 A CB -0.873 18.151 19.000 0.039 0.000 0.818 541 A HN 0.444 nan 8.150 nan 0.000 0.445 542 F N 0.654 120.620 119.950 0.026 0.000 2.134 542 F HA -0.115 4.390 4.527 -0.037 0.000 0.299 542 F C 1.806 177.641 175.800 0.058 0.000 1.097 542 F CA 1.673 59.698 58.000 0.041 0.000 1.264 542 F CB -0.390 38.623 39.000 0.023 0.000 1.001 542 F HN 0.130 nan 8.300 nan 0.000 0.479 543 L N -0.163 120.924 121.223 -0.227 0.000 2.127 543 L HA -0.245 4.075 4.340 -0.033 0.000 0.211 543 L C 2.445 179.222 176.870 -0.156 0.000 1.089 543 L CA 1.484 56.173 54.840 -0.253 0.000 0.757 543 L CB -0.634 41.439 42.059 0.023 0.000 0.899 543 L HN 0.245 nan 8.230 nan 0.000 0.434 544 M N -0.821 118.764 119.600 -0.026 0.000 2.557 544 M HA -0.094 4.366 4.480 -0.033 0.000 0.259 544 M C 2.047 178.358 176.300 0.017 0.000 1.086 544 M CA 1.467 56.803 55.300 0.059 0.000 1.096 544 M CB -0.329 32.397 32.600 0.210 0.000 1.424 544 M HN 0.372 nan 8.290 nan 0.000 0.488 545 T N -2.977 111.527 114.554 -0.083 0.000 3.081 545 T HA 0.079 4.409 4.350 -0.033 0.000 0.255 545 T C 0.914 175.548 174.700 -0.111 0.000 1.113 545 T CA 0.062 62.131 62.100 -0.053 0.000 1.082 545 T CB 0.160 69.034 68.868 0.010 0.000 0.939 545 T HN 0.136 nan 8.240 nan 0.000 0.506 546 Q N 2.036 121.712 119.800 -0.207 0.000 2.260 546 Q HA 0.423 4.743 4.340 -0.033 0.000 0.238 546 Q C -2.713 173.254 176.000 -0.056 0.000 0.948 546 Q CA -2.796 52.913 55.803 -0.156 0.000 0.895 546 Q CB 0.790 29.386 28.738 -0.237 0.000 1.218 546 Q HN 0.185 nan 8.270 nan 0.000 0.470 547 P HA -0.023 nan 4.420 nan 0.000 0.264 547 P C -0.451 176.861 177.300 0.019 0.000 1.193 547 P CA 0.203 63.305 63.100 0.003 0.000 0.763 547 P CB 0.422 32.128 31.700 0.010 0.000 0.810 548 Q N 1.985 121.808 119.800 0.039 0.000 3.027 548 Q HA 0.084 4.404 4.340 -0.033 0.000 0.260 548 Q C 0.576 176.613 176.000 0.061 0.000 1.379 548 Q CA 0.099 55.946 55.803 0.074 0.000 1.038 548 Q CB -0.660 28.157 28.738 0.132 0.000 1.578 548 Q HN 0.517 nan 8.270 nan 0.000 0.571 549 T N -2.877 111.704 114.554 0.045 0.000 2.791 549 T HA 0.155 4.485 4.350 -0.033 0.000 0.323 549 T C 1.561 176.280 174.700 0.031 0.000 1.082 549 T CA 0.139 62.260 62.100 0.035 0.000 1.084 549 T CB 0.916 69.802 68.868 0.031 0.000 0.992 549 T HN 0.401 nan 8.240 nan 0.000 0.547 550 A N 1.218 124.049 122.820 0.019 0.000 1.903 550 A HA -0.197 4.103 4.320 -0.033 0.000 0.219 550 A C 2.312 179.897 177.584 0.001 0.000 1.191 550 A CA 2.263 54.303 52.037 0.005 0.000 0.638 550 A CB -1.207 17.792 19.000 -0.001 0.000 0.823 550 A HN 1.098 nan 8.150 nan 0.000 0.451 551 E N -0.500 119.706 120.200 0.009 0.000 2.216 551 E HA -0.043 4.287 4.350 -0.033 0.000 0.192 551 E C 1.778 178.395 176.600 0.028 0.000 0.988 551 E CA 0.952 57.357 56.400 0.009 0.000 0.834 551 E CB -0.306 29.399 29.700 0.007 0.000 0.772 551 E HN 0.638 nan 8.360 nan 0.000 0.479 552 I N 1.476 122.072 120.570 0.044 0.000 2.233 552 I HA -0.198 3.952 4.170 -0.033 0.000 0.243 552 I C 2.758 178.920 176.117 0.074 0.000 1.093 552 I CA 1.499 62.842 61.300 0.071 0.000 1.380 552 I CB -0.355 37.685 38.000 0.068 0.000 1.067 552 I HN 0.299 nan 8.210 nan 0.000 0.413 553 E N 1.309 121.538 120.200 0.049 0.000 2.085 553 E HA -0.346 3.984 4.350 -0.033 0.000 0.194 553 E C 2.193 178.725 176.600 -0.112 0.000 0.994 553 E CA 1.721 58.102 56.400 -0.031 0.000 0.801 553 E CB -0.182 29.486 29.700 -0.052 0.000 0.743 553 E HN 0.487 nan 8.360 nan 0.000 0.453 554 Q N 0.132 119.896 119.800 -0.061 0.000 2.061 554 Q HA -0.218 4.102 4.340 -0.033 0.000 0.204 554 Q C 2.125 178.110 176.000 -0.026 0.000 0.984 554 Q CA 1.807 57.574 55.803 -0.060 0.000 0.846 554 Q CB -0.291 28.421 28.738 -0.042 0.000 0.902 554 Q HN 0.386 nan 8.270 nan 0.000 0.421 555 A N -0.035 122.797 122.820 0.021 0.000 1.902 555 A HA -0.130 4.170 4.320 -0.033 0.000 0.217 555 A C 2.209 179.878 177.584 0.141 0.000 1.181 555 A CA 1.597 53.679 52.037 0.075 0.000 0.623 555 A CB -0.709 18.377 19.000 0.142 0.000 0.818 555 A HN 0.317 nan 8.150 nan 0.000 0.443 556 V N -0.085 119.918 119.914 0.149 0.000 2.307 556 V HA -0.246 3.854 4.120 -0.033 0.000 0.245 556 V C 2.609 178.788 176.094 0.142 0.000 1.045 556 V CA 2.127 64.555 62.300 0.213 0.000 1.024 556 V CB -0.844 31.159 31.823 0.301 0.000 0.651 556 V HN 0.518 nan 8.190 nan 0.000 0.449 557 R N 0.283 120.762 120.500 -0.035 0.000 2.096 557 R HA -0.207 4.113 4.340 -0.033 0.000 0.240 557 R C 2.446 178.776 176.300 0.049 0.000 1.139 557 R CA 1.730 57.791 56.100 -0.065 0.000 0.952 557 R CB -0.730 29.453 30.300 -0.194 0.000 0.854 557 R HN 0.542 nan 8.270 nan 0.000 0.436 558 A N 0.653 123.495 122.820 0.038 0.000 1.902 558 A HA -0.097 4.203 4.320 -0.033 0.000 0.217 558 A C 2.420 180.080 177.584 0.127 0.000 1.181 558 A CA 1.821 53.890 52.037 0.052 0.000 0.623 558 A CB -1.192 17.799 19.000 -0.014 0.000 0.818 558 A HN 0.498 nan 8.150 nan 0.000 0.443 559 G N -0.639 108.252 108.800 0.152 0.000 2.421 559 G HA2 -0.123 3.817 3.960 -0.033 0.000 0.216 559 G HA3 -0.123 3.817 3.960 -0.033 0.000 0.216 559 G C 1.515 176.705 174.900 0.484 0.000 1.171 559 G CA 1.270 46.535 45.100 0.274 0.000 0.775 559 G HN 0.324 nan 8.290 nan 0.000 0.543 560 V N 1.504 121.652 119.914 0.391 0.000 2.358 560 V HA -0.099 4.001 4.120 -0.033 0.000 0.246 560 V C 3.322 179.638 176.094 0.369 0.000 1.047 560 V CA 1.916 64.451 62.300 0.392 0.000 1.035 560 V CB -0.765 31.228 31.823 0.283 0.000 0.658 560 V HN 0.477 nan 8.190 nan 0.000 0.452 561 A N -0.913 122.072 122.820 0.276 0.000 1.940 561 A HA -0.298 4.002 4.320 -0.033 0.000 0.219 561 A C 1.961 179.704 177.584 0.264 0.000 1.176 561 A CA 2.061 54.233 52.037 0.226 0.000 0.631 561 A CB -0.916 18.173 19.000 0.148 0.000 0.814 561 A HN 0.757 nan 8.150 nan 0.000 0.446 562 W N -0.477 120.886 121.300 0.105 0.000 2.355 562 W HA -0.163 4.480 4.660 -0.027 0.000 0.309 562 W C 1.668 178.239 176.519 0.086 0.000 1.206 562 W CA 1.846 59.202 57.345 0.017 0.000 1.284 562 W CB -0.413 28.985 29.460 -0.102 0.000 1.145 562 W HN 0.274 nan 8.180 nan 0.000 0.502 563 F N 0.307 120.460 119.950 0.338 0.000 2.216 563 F HA -0.148 4.358 4.527 -0.034 0.000 0.300 563 F C 2.126 178.215 175.800 0.482 0.000 1.085 563 F CA 1.865 60.034 58.000 0.281 0.000 1.326 563 F CB -0.811 38.330 39.000 0.236 0.000 1.027 563 F HN -0.007 nan 8.300 nan 0.000 0.497 564 N N -0.359 118.654 118.700 0.523 0.000 2.295 564 N HA -0.000 4.720 4.740 -0.033 0.000 0.221 564 N C -0.194 175.583 175.510 0.445 0.000 1.129 564 N CA -0.130 53.231 53.050 0.519 0.000 0.836 564 N CB 0.130 38.830 38.487 0.354 0.000 1.040 564 N HN 0.044 nan 8.380 nan 0.000 0.494 565 S N 0.464 116.278 115.700 0.189 0.000 2.489 565 S HA 0.391 4.841 4.470 -0.033 0.000 0.291 565 S C -1.901 172.336 174.600 -0.605 0.000 1.151 565 S CA -1.687 56.451 58.200 -0.103 0.000 1.082 565 S CB 1.508 64.618 63.200 -0.151 0.000 1.019 565 S HN 0.031 nan 8.310 nan 0.000 0.492 566 P HA 0.013 nan 4.420 nan 0.000 0.231 566 P C 0.774 177.740 177.300 -0.557 0.000 1.158 566 P CA 0.559 63.134 63.100 -0.875 0.000 0.763 566 P CB 0.077 31.561 31.700 -0.359 0.000 0.805 567 R N -1.604 118.655 120.500 -0.401 0.000 2.317 567 R HA 0.203 4.523 4.340 -0.033 0.000 0.208 567 R C 1.227 177.359 176.300 -0.281 0.000 0.914 567 R CA 0.694 56.644 56.100 -0.251 0.000 1.060 567 R CB -0.672 29.532 30.300 -0.161 0.000 1.015 567 R HN 0.201 nan 8.270 nan 0.000 0.498 568 T N -0.428 113.847 114.554 -0.466 0.000 3.138 568 T HA 0.085 4.415 4.350 -0.033 0.000 0.245 568 T C 0.014 174.594 174.700 -0.201 0.000 0.982 568 T CA 0.168 61.942 62.100 -0.543 0.000 1.134 568 T CB 0.029 68.229 68.868 -1.113 0.000 1.032 568 T HN 0.197 nan 8.240 nan 0.000 0.442 569 Y N 1.275 121.388 120.300 -0.312 0.000 2.335 569 Y HA 0.748 5.278 4.550 -0.034 0.000 0.323 569 Y C -0.437 175.299 175.900 -0.272 0.000 1.224 569 Y CA -2.319 55.456 58.100 -0.542 0.000 1.241 569 Y CB 0.158 37.924 38.460 -1.157 0.000 1.235 569 Y HN -0.092 nan 8.280 nan 0.000 0.492 570 L N 3.556 124.760 121.223 -0.033 0.000 2.331 570 L HA 0.295 4.615 4.340 -0.033 0.000 0.278 570 L C -0.469 176.491 176.870 0.150 0.000 1.106 570 L CA -0.322 54.533 54.840 0.025 0.000 0.824 570 L CB 0.392 42.383 42.059 -0.113 0.000 1.142 570 L HN 0.813 nan 8.230 nan 0.000 0.443 571 E N 3.431 123.764 120.200 0.222 0.000 2.191 571 E HA 0.526 4.856 4.350 -0.033 0.000 0.278 571 E C 0.528 177.252 176.600 0.206 0.000 0.972 571 E CA -0.105 56.421 56.400 0.210 0.000 0.804 571 E CB 1.097 30.921 29.700 0.207 0.000 1.110 571 E HN 0.841 nan 8.360 nan 0.000 0.394 572 G N 2.156 111.003 108.800 0.078 0.000 2.198 572 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.257 572 G HA3 -0.291 3.649 3.960 -0.033 0.000 0.257 572 G C -0.776 174.003 174.900 -0.201 0.000 1.042 572 G CA 0.222 45.292 45.100 -0.050 0.000 0.791 572 G HN 0.449 nan 8.290 nan 0.000 0.502 573 Y N -1.616 118.665 120.300 -0.032 0.000 2.588 573 Y HA 0.760 5.290 4.550 -0.033 0.000 0.343 573 Y C 0.345 176.222 175.900 -0.038 0.000 1.065 573 Y CA -0.140 57.941 58.100 -0.031 0.000 1.038 573 Y CB 2.404 40.846 38.460 -0.030 0.000 1.297 573 Y HN 0.257 nan 8.280 nan 0.000 0.467 574 T N 0.375 115.026 114.554 0.162 0.000 2.864 574 T HA 0.389 4.719 4.350 -0.033 0.000 0.299 574 T C -2.250 172.536 174.700 0.142 0.000 1.166 574 T CA -0.528 61.639 62.100 0.112 0.000 1.007 574 T CB 0.834 69.740 68.868 0.063 0.000 1.219 574 T HN 0.464 nan 8.240 nan 0.000 0.506 575 Y N 2.383 122.688 120.300 0.008 0.000 2.335 575 Y HA 0.513 5.043 4.550 -0.033 0.000 0.339 575 Y C -0.418 175.494 175.900 0.019 0.000 0.987 575 Y CA -0.530 57.577 58.100 0.012 0.000 1.140 575 Y CB 0.932 39.378 38.460 -0.023 0.000 1.173 575 Y HN 0.491 nan 8.280 nan 0.000 0.486 576 D N 3.560 123.863 120.400 -0.162 0.000 2.446 576 D HA 0.104 4.724 4.640 -0.033 0.000 0.251 576 D C 0.650 176.871 176.300 -0.132 0.000 1.137 576 D CA -0.099 53.862 54.000 -0.065 0.000 0.890 576 D CB 1.143 41.911 40.800 -0.054 0.000 1.071 576 D HN 0.654 nan 8.370 nan 0.000 0.528 577 S N 1.529 117.256 115.700 0.044 0.000 2.440 577 S HA -0.213 4.237 4.470 -0.033 0.000 0.238 577 S C 1.797 176.419 174.600 0.037 0.000 1.010 577 S CA 1.218 59.479 58.200 0.102 0.000 0.972 577 S CB -0.338 62.995 63.200 0.223 0.000 0.774 577 S HN 0.387 nan 8.310 nan 0.000 0.501 578 S N 1.374 117.084 115.700 0.016 0.000 2.515 578 S HA 0.191 4.641 4.470 -0.033 0.000 0.231 578 S C 1.278 175.871 174.600 -0.012 0.000 0.987 578 S CA 0.199 58.404 58.200 0.010 0.000 0.936 578 S CB -0.657 62.549 63.200 0.011 0.000 0.766 578 S HN 0.603 nan 8.310 nan 0.000 0.528 579 L N 0.616 121.812 121.223 -0.045 0.000 2.818 579 L HA 0.475 4.795 4.340 -0.033 0.000 0.243 579 L C 2.159 178.987 176.870 -0.071 0.000 1.185 579 L CA 0.248 55.054 54.840 -0.058 0.000 0.988 579 L CB -0.204 41.812 42.059 -0.072 0.000 1.292 579 L HN 0.352 nan 8.230 nan 0.000 0.519 580 A N 0.541 123.331 122.820 -0.049 0.000 2.172 580 A HA 0.019 4.319 4.320 -0.033 0.000 0.216 580 A C 2.512 180.094 177.584 -0.004 0.000 1.154 580 A CA 1.271 53.294 52.037 -0.023 0.000 0.701 580 A CB -0.152 18.888 19.000 0.067 0.000 0.789 580 A HN 0.410 nan 8.150 nan 0.000 0.465 581 A N -0.192 122.625 122.820 -0.006 0.000 1.917 581 A HA -0.140 4.160 4.320 -0.033 0.000 0.219 581 A C 2.352 179.925 177.584 -0.018 0.000 1.182 581 A CA 2.791 54.826 52.037 -0.004 0.000 0.633 581 A CB -0.739 18.259 19.000 -0.004 0.000 0.819 581 A HN 0.805 nan 8.150 nan 0.000 0.448 582 T N -5.673 108.862 114.554 -0.031 0.000 3.174 582 T HA 0.243 4.573 4.350 -0.033 0.000 0.252 582 T C 0.253 174.917 174.700 -0.061 0.000 0.984 582 T CA 0.559 62.634 62.100 -0.040 0.000 1.113 582 T CB 0.144 68.994 68.868 -0.030 0.000 1.088 582 T HN 0.296 nan 8.240 nan 0.000 0.442 583 N N 1.732 120.391 118.700 -0.068 0.000 2.655 583 N HA 0.348 5.068 4.740 -0.033 0.000 0.277 583 N C -2.819 172.613 175.510 -0.130 0.000 1.177 583 N CA -1.619 51.376 53.050 -0.092 0.000 0.882 583 N CB 2.288 40.742 38.487 -0.055 0.000 1.481 583 N HN -0.013 nan 8.380 nan 0.000 0.547 584 P HA 0.163 nan 4.420 nan 0.000 0.241 584 P C 0.172 177.199 177.300 -0.455 0.000 1.191 584 P CA 0.467 63.297 63.100 -0.449 0.000 0.771 584 P CB 0.519 31.715 31.700 -0.840 0.000 0.929 585 I N 1.946 122.393 120.570 -0.206 0.000 2.269 585 I HA 0.124 4.274 4.170 -0.033 0.000 0.293 585 I C 0.317 176.507 176.117 0.121 0.000 1.106 585 I CA -0.809 60.478 61.300 -0.023 0.000 1.248 585 I CB 0.960 38.989 38.000 0.048 0.000 1.444 585 I HN -0.232 nan 8.210 nan 0.000 0.497 586 V N 4.612 124.617 119.914 0.152 0.000 2.680 586 V HA 0.634 4.734 4.120 -0.033 0.000 0.309 586 V C -2.695 173.434 176.094 0.059 0.000 1.052 586 V CA -2.927 59.456 62.300 0.137 0.000 0.908 586 V CB 1.402 33.234 31.823 0.015 0.000 1.001 586 V HN 0.334 nan 8.190 nan 0.000 0.431 587 P HA 0.217 nan 4.420 nan 0.000 0.261 587 P C -0.586 176.539 177.300 -0.292 0.000 1.183 587 P CA 0.342 63.079 63.100 -0.604 0.000 0.761 587 P CB 0.197 31.649 31.700 -0.415 0.000 0.785 588 R N 2.912 123.247 120.500 -0.274 0.000 2.605 588 R HA 0.473 4.793 4.340 -0.033 0.000 0.291 588 R C -0.927 175.307 176.300 -0.110 0.000 1.226 588 R CA -0.710 55.312 56.100 -0.130 0.000 0.981 588 R CB 1.752 32.016 30.300 -0.061 0.000 1.215 588 R HN 0.507 nan 8.270 nan 0.000 0.428 589 A N 1.005 123.771 122.820 -0.091 0.000 2.531 589 A HA 0.390 4.690 4.320 -0.033 0.000 0.236 589 A C 1.262 178.821 177.584 -0.042 0.000 1.062 589 A CA 1.172 53.171 52.037 -0.064 0.000 0.760 589 A CB -0.079 18.890 19.000 -0.051 0.000 0.995 589 A HN 1.155 nan 8.150 nan 0.000 0.501 590 G N 0.433 109.213 108.800 -0.033 0.000 2.155 590 G HA2 -0.130 3.810 3.960 -0.033 0.000 0.257 590 G HA3 -0.130 3.810 3.960 -0.033 0.000 0.257 590 G C 0.371 175.256 174.900 -0.025 0.000 0.983 590 G CA 0.869 45.956 45.100 -0.023 0.000 0.676 590 G HN 1.820 nan 8.290 nan 0.000 0.528 591 S N -0.780 114.900 115.700 -0.034 0.000 2.542 591 S HA 0.754 5.204 4.470 -0.033 0.000 0.293 591 S C -0.199 174.359 174.600 -0.070 0.000 1.089 591 S CA -0.615 57.566 58.200 -0.033 0.000 0.961 591 S CB 1.252 64.445 63.200 -0.012 0.000 1.062 591 S HN 0.380 nan 8.310 nan 0.000 0.483 592 K N 2.615 122.933 120.400 -0.136 0.000 2.259 592 K HA 0.512 4.812 4.320 -0.033 0.000 0.249 592 K C -0.897 175.520 176.600 -0.306 0.000 0.942 592 K CA -0.641 55.440 56.287 -0.343 0.000 0.816 592 K CB 2.021 34.027 32.500 -0.824 0.000 1.155 592 K HN 0.602 nan 8.250 nan 0.000 0.428 593 M N 2.526 121.925 119.600 -0.334 0.000 2.465 593 M HA 0.413 4.873 4.480 -0.033 0.000 0.316 593 M C -1.675 174.443 176.300 -0.303 0.000 1.121 593 M CA -0.598 54.583 55.300 -0.199 0.000 0.934 593 M CB 1.391 33.938 32.600 -0.089 0.000 1.692 593 M HN 0.600 nan 8.290 nan 0.000 0.444 594 W N 2.974 124.282 121.300 0.013 0.000 2.573 594 W HA 0.353 4.992 4.660 -0.034 0.000 0.326 594 W C -1.009 175.565 176.519 0.093 0.000 1.049 594 W CA -0.638 56.840 57.345 0.223 0.000 1.220 594 W CB 0.983 30.713 29.460 0.450 0.000 1.373 594 W HN 0.572 nan 8.180 nan 0.000 0.507 595 Y N 1.156 121.642 120.300 0.310 0.000 2.379 595 Y HA -0.018 4.512 4.550 -0.033 0.000 0.337 595 Y C 1.725 177.730 175.900 0.174 0.000 1.238 595 Y CA 0.157 58.233 58.100 -0.041 0.000 1.405 595 Y CB 0.577 38.598 38.460 -0.731 0.000 1.310 595 Y HN 0.328 nan 8.280 nan 0.000 0.569 596 R N 1.183 121.831 120.500 0.246 0.000 2.075 596 R HA 0.017 4.337 4.340 -0.033 0.000 0.232 596 R C -0.982 175.021 176.300 -0.495 0.000 1.126 596 R CA 1.413 57.441 56.100 -0.119 0.000 0.963 596 R CB -0.174 29.929 30.300 -0.329 0.000 0.858 596 R HN 0.537 nan 8.270 nan 0.000 0.435 597 F N -0.752 119.110 119.950 -0.146 0.000 2.539 597 F HA 0.379 4.885 4.527 -0.035 0.000 0.318 597 F C -1.013 174.408 175.800 -0.632 0.000 1.135 597 F CA -1.039 56.700 58.000 -0.435 0.000 0.915 597 F CB 1.599 40.007 39.000 -0.986 0.000 1.176 597 F HN -0.214 nan 8.300 nan 0.000 0.440 598 Y N 0.663 120.976 120.300 0.023 0.000 2.429 598 Y HA 0.270 4.800 4.550 -0.033 0.000 0.342 598 Y C -0.040 176.056 175.900 0.326 0.000 1.004 598 Y CA -1.222 56.974 58.100 0.159 0.000 1.075 598 Y CB 1.463 40.124 38.460 0.335 0.000 1.214 598 Y HN 0.558 nan 8.280 nan 0.000 0.455 599 D N 2.089 122.825 120.400 0.559 0.000 2.493 599 D HA 0.014 4.634 4.640 -0.033 0.000 0.240 599 D C 0.887 177.325 176.300 0.229 0.000 1.142 599 D CA 0.402 54.633 54.000 0.384 0.000 0.872 599 D CB 0.838 41.784 40.800 0.244 0.000 1.173 599 D HN 0.590 nan 8.370 nan 0.000 0.467 600 L N 3.434 124.692 121.223 0.059 0.000 2.081 600 L HA -0.201 4.119 4.340 -0.033 0.000 0.212 600 L C 1.700 178.718 176.870 0.247 0.000 1.080 600 L CA 0.959 55.731 54.840 -0.113 0.000 0.754 600 L CB -0.369 41.384 42.059 -0.510 0.000 0.893 600 L HN 0.571 nan 8.230 nan 0.000 0.433 601 N N -1.540 117.287 118.700 0.213 0.000 2.482 601 N HA -0.030 4.690 4.740 -0.033 0.000 0.179 601 N C 1.761 177.370 175.510 0.164 0.000 1.039 601 N CA 1.584 54.770 53.050 0.227 0.000 0.884 601 N CB 0.164 38.753 38.487 0.169 0.000 1.113 601 N HN 0.347 nan 8.380 nan 0.000 0.440 602 T N -2.680 111.958 114.554 0.141 0.000 3.040 602 T HA 0.164 4.494 4.350 -0.033 0.000 0.250 602 T C 0.604 175.386 174.700 0.137 0.000 1.058 602 T CA -0.095 62.067 62.100 0.104 0.000 0.988 602 T CB 0.121 69.021 68.868 0.052 0.000 0.993 602 T HN 0.000 nan 8.240 nan 0.000 0.519 603 N N 0.902 119.735 118.700 0.220 0.000 2.708 603 N HA -0.187 4.533 4.740 -0.033 0.000 0.251 603 N C -0.066 175.628 175.510 0.306 0.000 1.123 603 N CA 0.427 53.660 53.050 0.306 0.000 0.739 603 N CB -1.179 37.447 38.487 0.232 0.000 1.113 603 N HN 0.577 nan 8.380 nan 0.000 0.561 604 R N 0.196 120.816 120.500 0.200 0.000 2.347 604 R HA 0.368 4.688 4.340 -0.033 0.000 0.304 604 R C 0.724 177.015 176.300 -0.015 0.000 1.072 604 R CA 0.302 56.443 56.100 0.069 0.000 0.980 604 R CB 0.294 30.600 30.300 0.010 0.000 0.986 604 R HN 0.241 nan 8.270 nan 0.000 0.448 605 G N 4.296 112.772 108.800 -0.541 0.000 2.380 605 G HA2 0.238 4.178 3.960 -0.033 0.000 0.242 605 G HA3 0.238 4.178 3.960 -0.033 0.000 0.242 605 G C -0.534 173.866 174.900 -0.833 0.000 1.298 605 G CA -0.281 44.017 45.100 -1.337 0.000 0.878 605 G HN 0.620 nan 8.290 nan 0.000 0.542 606 F N 0.325 119.808 119.950 -0.778 0.000 2.675 606 F HA 0.864 5.370 4.527 -0.035 0.000 0.324 606 F C -1.321 173.899 175.800 -0.968 0.000 1.106 606 F CA -2.214 55.255 58.000 -0.886 0.000 0.970 606 F CB 1.482 40.103 39.000 -0.632 0.000 1.385 606 F HN 0.337 nan 8.300 nan 0.000 0.489 607 F N 0.215 120.009 119.950 -0.261 0.000 2.593 607 F HA 0.745 5.252 4.527 -0.032 0.000 0.320 607 F C 0.221 175.462 175.800 -0.930 0.000 1.060 607 F CA -0.933 56.645 58.000 -0.703 0.000 0.940 607 F CB 2.090 40.417 39.000 -1.121 0.000 1.268 607 F HN 0.773 nan 8.300 nan 0.000 0.475 608 S N -0.388 114.983 115.700 -0.548 0.000 2.911 608 S HA 0.696 5.146 4.470 -0.033 0.000 0.319 608 S C -2.026 172.630 174.600 0.093 0.000 1.154 608 S CA -0.320 57.785 58.200 -0.159 0.000 0.857 608 S CB 1.949 65.193 63.200 0.072 0.000 1.279 608 S HN 0.757 nan 8.310 nan 0.000 0.593 609 D N -1.050 119.528 120.400 0.296 0.000 2.792 609 D HA 0.349 4.969 4.640 -0.033 0.000 0.335 609 D C -0.210 176.250 176.300 0.265 0.000 1.353 609 D CA -0.442 53.726 54.000 0.281 0.000 0.839 609 D CB 0.846 41.804 40.800 0.264 0.000 1.396 609 D HN 0.466 nan 8.370 nan 0.000 0.479 610 R N 0.050 120.671 120.500 0.202 0.000 2.316 610 R HA -0.001 4.319 4.340 -0.033 0.000 0.202 610 R C 0.564 176.943 176.300 0.132 0.000 1.029 610 R CA 0.901 57.127 56.100 0.210 0.000 1.018 610 R CB 0.034 30.431 30.300 0.161 0.000 0.888 610 R HN 0.301 nan 8.270 nan 0.000 0.471 611 D N -0.841 119.622 120.400 0.105 0.000 2.339 611 D HA 0.028 4.648 4.640 -0.033 0.000 0.217 611 D C 1.155 177.490 176.300 0.058 0.000 1.050 611 D CA 0.643 54.681 54.000 0.064 0.000 0.856 611 D CB 0.165 40.987 40.800 0.038 0.000 0.922 611 D HN 0.176 nan 8.370 nan 0.000 0.518 612 G N 0.631 109.477 108.800 0.077 0.000 2.162 612 G HA2 -0.319 3.621 3.960 -0.033 0.000 0.260 612 G HA3 -0.319 3.621 3.960 -0.033 0.000 0.260 612 G C 0.468 175.391 174.900 0.037 0.000 0.976 612 G CA 0.628 45.751 45.100 0.038 0.000 0.655 612 G HN 0.816 nan 8.290 nan 0.000 0.533 613 S N -0.814 114.943 115.700 0.095 0.000 2.589 613 S HA 0.565 5.015 4.470 -0.033 0.000 0.265 613 S C 0.053 174.725 174.600 0.120 0.000 1.342 613 S CA 0.534 58.806 58.200 0.121 0.000 1.005 613 S CB 2.012 65.309 63.200 0.161 0.000 0.909 613 S HN 0.709 nan 8.310 nan 0.000 0.555 614 K N 1.007 121.436 120.400 0.047 0.000 2.471 614 K HA 0.594 4.894 4.320 -0.033 0.000 0.252 614 K C -1.504 174.977 176.600 -0.197 0.000 0.938 614 K CA -0.827 55.322 56.287 -0.231 0.000 0.796 614 K CB 0.805 33.024 32.500 -0.468 0.000 1.161 614 K HN 0.766 nan 8.250 nan 0.000 0.425 615 F N 0.692 120.377 119.950 -0.441 0.000 2.745 615 F HA 0.417 4.924 4.527 -0.033 0.000 0.316 615 F C -0.978 174.520 175.800 -0.503 0.000 1.155 615 F CA -1.003 56.734 58.000 -0.438 0.000 0.937 615 F CB 0.773 39.708 39.000 -0.108 0.000 1.361 615 F HN 0.331 nan 8.300 nan 0.000 0.472 616 Y N -0.894 119.609 120.300 0.338 0.000 2.641 616 Y HA 0.322 4.851 4.550 -0.035 0.000 0.248 616 Y C -0.348 175.838 175.900 0.478 0.000 1.170 616 Y CA -0.644 57.611 58.100 0.259 0.000 1.201 616 Y CB 0.616 39.127 38.460 0.085 0.000 1.232 616 Y HN 0.569 nan 8.280 nan 0.000 0.537 617 D N 0.823 121.592 120.400 0.616 0.000 2.421 617 D HA 0.179 4.799 4.640 -0.033 0.000 0.254 617 D C 0.667 177.048 176.300 0.135 0.000 1.238 617 D CA -0.208 54.005 54.000 0.355 0.000 0.919 617 D CB 0.881 41.819 40.800 0.231 0.000 1.152 617 D HN 0.274 nan 8.370 nan 0.000 0.552 618 I N 2.736 123.092 120.570 -0.357 0.000 2.530 618 I HA -0.247 3.903 4.170 -0.033 0.000 0.257 618 I C 1.915 177.853 176.117 -0.298 0.000 1.179 618 I CA 1.608 62.424 61.300 -0.806 0.000 1.440 618 I CB 0.243 37.529 38.000 -1.190 0.000 1.087 618 I HN 0.514 nan 8.210 nan 0.000 0.440 619 T N -1.882 112.583 114.554 -0.148 0.000 2.962 619 T HA -0.210 4.120 4.350 -0.033 0.000 0.270 619 T C 1.528 176.167 174.700 -0.101 0.000 1.088 619 T CA 1.084 63.124 62.100 -0.099 0.000 1.127 619 T CB -0.392 68.442 68.868 -0.056 0.000 0.883 619 T HN 0.541 nan 8.240 nan 0.000 0.493 620 Q N 0.175 119.913 119.800 -0.103 0.000 2.472 620 Q HA 0.283 4.603 4.340 -0.033 0.000 0.208 620 Q C 1.037 176.828 176.000 -0.348 0.000 0.958 620 Q CA 0.056 55.716 55.803 -0.237 0.000 0.932 620 Q CB -0.255 28.266 28.738 -0.362 0.000 1.007 620 Q HN 0.590 nan 8.270 nan 0.000 0.508 621 M N 1.980 121.477 119.600 -0.171 0.000 2.242 621 M HA 0.107 4.567 4.480 -0.033 0.000 0.344 621 M C -0.074 176.170 176.300 -0.093 0.000 1.140 621 M CA -0.308 54.939 55.300 -0.088 0.000 1.160 621 M CB 0.894 33.466 32.600 -0.047 0.000 1.491 621 M HN 0.085 nan 8.290 nan 0.000 0.459 622 S N 3.953 119.620 115.700 -0.056 0.000 2.558 622 S HA -0.031 4.419 4.470 -0.033 0.000 0.293 622 S C 0.881 175.477 174.600 -0.008 0.000 1.292 622 S CA -0.627 57.555 58.200 -0.030 0.000 1.063 622 S CB 0.619 63.816 63.200 -0.004 0.000 0.831 622 S HN 0.846 nan 8.310 nan 0.000 0.499 623 L N 1.541 122.760 121.223 -0.007 0.000 2.051 623 L HA -0.154 4.166 4.340 -0.033 0.000 0.214 623 L C 2.629 179.524 176.870 0.042 0.000 1.076 623 L CA 2.279 57.125 54.840 0.011 0.000 0.758 623 L CB -0.877 41.186 42.059 0.006 0.000 0.890 623 L HN 0.980 nan 8.230 nan 0.000 0.433 624 E N -0.660 119.564 120.200 0.039 0.000 2.106 624 E HA -0.208 4.122 4.350 -0.033 0.000 0.192 624 E C 2.136 178.784 176.600 0.079 0.000 0.984 624 E CA 0.849 57.280 56.400 0.051 0.000 0.806 624 E CB 0.059 29.780 29.700 0.035 0.000 0.750 624 E HN 0.418 nan 8.360 nan 0.000 0.458 625 R N 0.232 120.788 120.500 0.092 0.000 2.127 625 R HA 0.029 4.349 4.340 -0.033 0.000 0.217 625 R C 2.430 178.986 176.300 0.427 0.000 1.074 625 R CA 0.636 56.844 56.100 0.180 0.000 0.991 625 R CB -0.596 29.797 30.300 0.155 0.000 0.895 625 R HN 0.171 nan 8.270 nan 0.000 0.450 626 R N 0.748 121.399 120.500 0.252 0.000 2.115 626 R HA -0.092 4.228 4.340 -0.033 0.000 0.230 626 R C 1.681 178.185 176.300 0.341 0.000 1.111 626 R CA 1.999 58.257 56.100 0.263 0.000 0.976 626 R CB -0.006 30.310 30.300 0.027 0.000 0.870 626 R HN 0.287 nan 8.270 nan 0.000 0.445 627 T N -4.365 110.323 114.554 0.224 0.000 3.051 627 T HA 0.136 4.466 4.350 -0.033 0.000 0.255 627 T C 1.685 176.495 174.700 0.183 0.000 1.085 627 T CA 0.513 62.721 62.100 0.180 0.000 1.109 627 T CB 0.656 69.587 68.868 0.105 0.000 0.921 627 T HN 0.278 nan 8.240 nan 0.000 0.488 628 G N -0.687 108.231 108.800 0.196 0.000 2.939 628 G HA2 0.322 4.261 3.960 -0.033 0.000 0.210 628 G HA3 0.322 4.261 3.960 -0.033 0.000 0.210 628 G C -0.251 174.762 174.900 0.188 0.000 1.160 628 G CA -0.150 45.039 45.100 0.149 0.000 0.770 628 G HN 0.547 nan 8.290 nan 0.000 0.543 629 Y N 0.006 120.332 120.300 0.042 0.000 2.544 629 Y HA 0.526 5.055 4.550 -0.034 0.000 0.342 629 Y C -0.780 174.996 175.900 -0.206 0.000 1.062 629 Y CA -1.114 56.895 58.100 -0.151 0.000 1.023 629 Y CB 1.826 40.067 38.460 -0.366 0.000 1.308 629 Y HN -0.081 nan 8.280 nan 0.000 0.457 630 S N 3.930 119.305 115.700 -0.542 0.000 2.439 630 S HA 0.090 4.540 4.470 -0.033 0.000 0.282 630 S C -0.479 173.827 174.600 -0.489 0.000 1.170 630 S CA -0.439 57.527 58.200 -0.390 0.000 1.054 630 S CB 0.132 63.099 63.200 -0.388 0.000 0.956 630 S HN 0.764 nan 8.310 nan 0.000 0.490 631 W N 2.594 123.927 121.300 0.053 0.000 3.278 631 W HA 0.451 5.091 4.660 -0.034 0.000 0.308 631 W C 1.165 177.746 176.519 0.103 0.000 1.253 631 W CA -0.156 57.383 57.345 0.323 0.000 1.759 631 W CB 0.398 30.242 29.460 0.640 0.000 1.093 631 W HN 0.822 nan 8.180 nan 0.000 0.648 632 G N -0.895 107.654 108.800 -0.418 0.000 2.356 632 G HA2 0.510 4.450 3.960 -0.033 0.000 0.294 632 G HA3 0.510 4.450 3.960 -0.033 0.000 0.294 632 G C -0.869 173.477 174.900 -0.923 0.000 1.423 632 G CA -0.036 44.830 45.100 -0.390 0.000 0.806 632 G HN 0.200 nan 8.290 nan 0.000 0.527 633 G N -0.904 107.388 108.800 -0.848 0.000 2.340 633 G HA2 0.503 4.443 3.960 -0.033 0.000 0.299 633 G HA3 0.503 4.443 3.960 -0.033 0.000 0.299 633 G C -0.374 174.195 174.900 -0.552 0.000 1.291 633 G CA 0.301 44.871 45.100 -0.883 0.000 0.841 633 G HN 1.390 nan 8.290 nan 0.000 0.500 634 N N 0.003 118.525 118.700 -0.298 0.000 2.346 634 N HA 0.084 4.804 4.740 -0.033 0.000 0.225 634 N C 0.864 176.351 175.510 -0.039 0.000 1.144 634 N CA -0.268 52.825 53.050 0.073 0.000 0.837 634 N CB -0.303 38.229 38.487 0.074 0.000 1.069 634 N HN 0.484 nan 8.380 nan 0.000 0.487 635 Y N 1.049 121.354 120.300 0.009 0.000 2.132 635 Y HA -0.118 4.412 4.550 -0.032 0.000 0.280 635 Y C 2.545 178.037 175.900 -0.679 0.000 1.193 635 Y CA 1.343 59.304 58.100 -0.232 0.000 1.157 635 Y CB -1.151 37.300 38.460 -0.015 0.000 0.966 635 Y HN 0.344 nan 8.280 nan 0.000 0.511 636 G N -1.636 106.354 108.800 -1.351 0.000 2.448 636 G HA2 -0.157 3.783 3.960 -0.033 0.000 0.218 636 G HA3 -0.157 3.783 3.960 -0.033 0.000 0.218 636 G C 1.718 176.101 174.900 -0.862 0.000 1.135 636 G CA 1.164 45.282 45.100 -1.637 0.000 0.784 636 G HN 0.372 nan 8.290 nan 0.000 0.543 637 T N 1.852 116.054 114.554 -0.586 0.000 2.597 637 T HA -0.268 4.062 4.350 -0.033 0.000 0.267 637 T C 2.902 177.532 174.700 -0.118 0.000 1.053 637 T CA 2.441 64.453 62.100 -0.146 0.000 1.165 637 T CB -0.540 68.322 68.868 -0.010 0.000 0.863 637 T HN 0.563 nan 8.240 nan 0.000 0.427 638 S N 0.889 116.502 115.700 -0.144 0.000 2.382 638 S HA -0.065 4.385 4.470 -0.033 0.000 0.228 638 S C 2.054 176.619 174.600 -0.058 0.000 1.027 638 S CA 0.961 59.110 58.200 -0.085 0.000 0.991 638 S CB -0.598 62.544 63.200 -0.096 0.000 0.823 638 S HN 0.348 nan 8.310 nan 0.000 0.469 639 I N 1.506 121.977 120.570 -0.165 0.000 2.406 639 I HA 0.131 4.281 4.170 -0.033 0.000 0.249 639 I C 2.063 178.194 176.117 0.022 0.000 1.122 639 I CA 0.604 61.856 61.300 -0.079 0.000 1.431 639 I CB -0.251 37.597 38.000 -0.254 0.000 1.087 639 I HN 0.289 nan 8.210 nan 0.000 0.424 640 I N 0.466 121.017 120.570 -0.033 0.000 2.202 640 I HA -0.293 3.857 4.170 -0.033 0.000 0.242 640 I C 2.043 178.205 176.117 0.076 0.000 1.091 640 I CA 1.119 62.456 61.300 0.061 0.000 1.368 640 I CB -0.619 37.435 38.000 0.088 0.000 1.058 640 I HN 0.246 nan 8.210 nan 0.000 0.410 641 N N 0.733 119.474 118.700 0.067 0.000 2.120 641 N HA -0.218 4.502 4.740 -0.033 0.000 0.188 641 N C 1.742 177.318 175.510 0.111 0.000 1.024 641 N CA 1.344 54.441 53.050 0.077 0.000 0.852 641 N CB -0.548 37.980 38.487 0.069 0.000 1.003 641 N HN 0.232 nan 8.380 nan 0.000 0.424 642 F N 1.579 121.514 119.950 -0.024 0.000 2.134 642 F HA -0.036 4.470 4.527 -0.035 0.000 0.299 642 F C 2.176 177.959 175.800 -0.027 0.000 1.097 642 F CA 1.122 59.104 58.000 -0.031 0.000 1.264 642 F CB -0.594 38.382 39.000 -0.040 0.000 1.001 642 F HN 0.036 nan 8.300 nan 0.000 0.479 643 A N -0.313 122.479 122.820 -0.048 0.000 1.902 643 A HA -0.233 4.067 4.320 -0.033 0.000 0.217 643 A C 2.245 179.787 177.584 -0.071 0.000 1.181 643 A CA 1.665 53.659 52.037 -0.071 0.000 0.623 643 A CB -0.954 18.125 19.000 0.132 0.000 0.818 643 A HN 0.552 nan 8.150 nan 0.000 0.443 644 Q N -0.511 119.277 119.800 -0.020 0.000 2.045 644 Q HA -0.245 4.075 4.340 -0.033 0.000 0.206 644 Q C 2.259 178.211 176.000 -0.080 0.000 0.991 644 Q CA 1.998 57.792 55.803 -0.015 0.000 0.851 644 Q CB -0.187 28.560 28.738 0.014 0.000 0.911 644 Q HN 0.671 nan 8.270 nan 0.000 0.418 645 K N 0.352 120.671 120.400 -0.134 0.000 2.103 645 K HA -0.149 4.151 4.320 -0.033 0.000 0.207 645 K C 1.743 178.204 176.600 -0.232 0.000 1.048 645 K CA 1.709 57.902 56.287 -0.158 0.000 0.930 645 K CB -0.053 32.359 32.500 -0.147 0.000 0.716 645 K HN 0.303 nan 8.250 nan 0.000 0.444 646 V N -3.284 116.397 119.914 -0.388 0.000 3.647 646 V HA 0.330 4.430 4.120 -0.033 0.000 0.279 646 V C 0.829 176.755 176.094 -0.280 0.000 1.314 646 V CA 0.595 62.642 62.300 -0.422 0.000 1.125 646 V CB -0.041 31.356 31.823 -0.710 0.000 0.907 646 V HN 0.411 nan 8.190 nan 0.000 0.434 647 G N -0.880 107.839 108.800 -0.136 0.000 2.132 647 G HA2 -0.280 3.660 3.960 -0.033 0.000 0.234 647 G HA3 -0.280 3.660 3.960 -0.033 0.000 0.234 647 G C -0.055 174.956 174.900 0.186 0.000 0.989 647 G CA 0.370 45.475 45.100 0.009 0.000 0.676 647 G HN 0.625 nan 8.290 nan 0.000 0.522 648 Y N 0.000 120.265 120.300 -0.058 0.000 2.660 648 Y HA 0.000 4.530 4.550 -0.033 0.000 0.201 648 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 648 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 648 Y HN 0.000 nan 8.280 nan 0.000 0.758