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 1gxm_1_A DATA FIRST_RESID 326 DATA SEQUENCE MTGRMLTLDG NPAANWLNNA RTKWSASRAD VVLSYQQNNG GWPKNLDYNS DATA SEQUENCE VGNGGGGNES GTIDNGATIT EMVFLAEVYK SGGNTKYRDA VRKAANFLVN DATA SEQUENCE SQYSTGALPQ FYPLKGGYSD HATFNDNGMA YALTVLDFAA NKRAPFDTDV DATA SEQUENCE FSDNDRTRFK TAVTKGTDYI LKAQWKQNGV LTVWCAQHGA LDYQPKKARA DATA SEQUENCE YELESLSGSE SVGVLAFLMT QPQTAEIEQA VRAGVAWFNS PRTYLEGYTY DATA SEQUENCE DSSLAATNPI VPRAGSKMWY RFYDLNTNRG FFSDRDGSKF YDITQMSLER DATA SEQUENCE RTGYSWGGNY GTSIINFAQK VGYL 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 326 M HA 0.000 nan 4.480 nan 0.000 0.227 326 M C 0.000 176.289 176.300 -0.018 0.000 1.140 326 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 326 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 327 T N 1.238 115.782 114.554 -0.015 0.000 2.965 327 T HA 0.627 4.977 4.350 -0.000 0.000 0.306 327 T C 0.356 175.055 174.700 -0.003 0.000 0.991 327 T CA 0.429 62.524 62.100 -0.007 0.000 1.001 327 T CB 1.514 70.377 68.868 -0.010 0.000 0.984 327 T HN 1.242 nan 8.240 nan 0.000 0.446 328 G N 3.725 112.526 108.800 0.003 0.000 2.565 328 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.295 328 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.295 328 G C 0.332 175.240 174.900 0.013 0.000 1.165 328 G CA -0.154 44.950 45.100 0.007 0.000 0.977 328 G HN 0.600 nan 8.290 nan 0.000 0.546 329 R N 0.073 120.581 120.500 0.013 0.000 2.586 329 R HA 0.387 4.727 4.340 -0.000 0.000 0.336 329 R C 0.300 176.607 176.300 0.012 0.000 1.060 329 R CA -0.048 56.066 56.100 0.023 0.000 1.079 329 R CB 0.321 30.637 30.300 0.027 0.000 1.317 329 R HN 0.437 nan 8.270 nan 0.000 0.568 330 M N 1.430 121.028 119.600 -0.004 0.000 2.227 330 M HA 0.406 4.886 4.480 -0.000 0.000 0.335 330 M C -0.044 176.235 176.300 -0.035 0.000 1.053 330 M CA -0.738 54.551 55.300 -0.018 0.000 0.973 330 M CB 1.627 34.216 32.600 -0.018 0.000 1.623 330 M HN -0.105 nan 8.290 nan 0.000 0.434 331 L N 1.080 122.271 121.223 -0.053 0.000 2.399 331 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 331 L C 1.157 178.018 176.870 -0.015 0.000 1.114 331 L CA -0.443 54.346 54.840 -0.085 0.000 0.804 331 L CB 0.951 42.913 42.059 -0.162 0.000 1.146 331 L HN 0.650 nan 8.230 nan 0.000 0.451 332 T N 1.018 115.570 114.554 -0.004 0.000 2.937 332 T HA 0.112 4.462 4.350 -0.000 0.000 0.316 332 T C 1.005 175.801 174.700 0.160 0.000 1.079 332 T CA -0.017 62.119 62.100 0.061 0.000 1.131 332 T CB 0.275 69.179 68.868 0.060 0.000 1.000 332 T HN 0.437 nan 8.240 nan 0.000 0.549 333 L N 2.349 123.637 121.223 0.109 0.000 2.567 333 L HA 0.227 4.567 4.340 -0.000 0.000 0.225 333 L C 0.948 177.860 176.870 0.071 0.000 1.119 333 L CA -0.045 54.859 54.840 0.106 0.000 0.871 333 L CB -0.045 42.065 42.059 0.085 0.000 1.036 333 L HN 0.621 nan 8.230 nan 0.000 0.459 334 D N 0.710 121.170 120.400 0.100 0.000 2.363 334 D HA 0.289 4.929 4.640 -0.000 0.000 0.263 334 D C 1.175 177.540 176.300 0.108 0.000 1.258 334 D CA 1.190 55.234 54.000 0.074 0.000 0.907 334 D CB 0.634 41.478 40.800 0.073 0.000 1.107 334 D HN 0.271 nan 8.370 nan 0.000 0.495 335 G N 3.749 112.521 108.800 -0.046 0.000 2.175 335 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 335 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 335 G C 0.422 174.882 174.900 -0.733 0.000 0.982 335 G CA -0.044 44.956 45.100 -0.168 0.000 0.641 335 G HN 0.701 nan 8.290 nan 0.000 0.527 336 N N 1.365 119.583 118.700 -0.802 0.000 2.442 336 N HA 0.294 5.034 4.740 -0.000 0.000 0.265 336 N C -0.761 174.468 175.510 -0.469 0.000 1.138 336 N CA -1.192 51.258 53.050 -1.001 0.000 0.956 336 N CB 1.504 39.716 38.487 -0.459 0.000 1.067 336 N HN 0.032 nan 8.380 nan 0.000 0.474 337 P HA -0.110 nan 4.420 nan 0.000 0.216 337 P C 0.790 178.009 177.300 -0.134 0.000 1.150 337 P CA 1.426 64.424 63.100 -0.170 0.000 0.837 337 P CB 0.201 31.851 31.700 -0.083 0.000 0.786 338 A N -0.140 122.586 122.820 -0.156 0.000 1.898 338 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 338 A C 2.322 179.755 177.584 -0.251 0.000 1.181 338 A CA 1.905 53.726 52.037 -0.361 0.000 0.620 338 A CB -1.541 17.395 19.000 -0.106 0.000 0.819 338 A HN 0.187 nan 8.150 nan 0.000 0.442 339 A N 0.288 123.034 122.820 -0.125 0.000 1.933 339 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 339 A C 1.895 179.395 177.584 -0.140 0.000 1.175 339 A CA 1.685 53.678 52.037 -0.074 0.000 0.628 339 A CB -0.848 18.224 19.000 0.119 0.000 0.814 339 A HN 0.719 nan 8.150 nan 0.000 0.444 340 N N -1.740 116.879 118.700 -0.136 0.000 2.120 340 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 340 N C 1.583 176.990 175.510 -0.171 0.000 1.024 340 N CA 1.469 54.439 53.050 -0.134 0.000 0.852 340 N CB -0.270 38.151 38.487 -0.110 0.000 1.003 340 N HN 0.784 nan 8.380 nan 0.000 0.424 341 W N 2.188 123.296 121.300 -0.320 0.000 2.335 341 W HA -0.125 4.535 4.660 -0.000 0.000 0.311 341 W C 1.954 178.279 176.519 -0.323 0.000 1.213 341 W CA 0.926 58.072 57.345 -0.333 0.000 1.274 341 W CB -0.560 28.573 29.460 -0.546 0.000 1.148 341 W HN 0.018 nan 8.180 nan 0.000 0.498 342 L N 1.229 122.055 121.223 -0.662 0.000 2.027 342 L HA -0.237 4.103 4.340 -0.000 0.000 0.206 342 L C 2.285 178.735 176.870 -0.700 0.000 1.074 342 L CA 2.028 56.290 54.840 -0.962 0.000 0.745 342 L CB -0.869 40.789 42.059 -0.669 0.000 0.898 342 L HN -0.019 nan 8.230 nan 0.000 0.433 343 N N 0.148 118.582 118.700 -0.442 0.000 2.166 343 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 343 N C 1.581 176.894 175.510 -0.330 0.000 1.019 343 N CA 1.406 54.279 53.050 -0.295 0.000 0.856 343 N CB -0.590 37.802 38.487 -0.158 0.000 0.993 343 N HN 0.492 nan 8.380 nan 0.000 0.426 344 N N 1.011 119.475 118.700 -0.394 0.000 2.166 344 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 344 N C 1.504 176.735 175.510 -0.466 0.000 1.019 344 N CA 0.962 53.786 53.050 -0.376 0.000 0.856 344 N CB 0.086 38.360 38.487 -0.356 0.000 0.993 344 N HN 0.147 nan 8.380 nan 0.000 0.426 345 A N 1.396 123.801 122.820 -0.693 0.000 2.019 345 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 345 A C 2.112 179.477 177.584 -0.365 0.000 1.164 345 A CA 0.771 52.410 52.037 -0.662 0.000 0.644 345 A CB -0.367 18.056 19.000 -0.962 0.000 0.805 345 A HN 0.329 nan 8.150 nan 0.000 0.449 346 R N -0.371 119.943 120.500 -0.310 0.000 2.127 346 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 346 R C 0.992 177.286 176.300 -0.011 0.000 1.134 346 R CA 1.629 57.632 56.100 -0.162 0.000 0.975 346 R CB -0.403 29.780 30.300 -0.196 0.000 0.865 346 R HN 0.657 nan 8.270 nan 0.000 0.447 347 T N -2.698 111.806 114.554 -0.082 0.000 3.355 347 T HA 0.269 4.619 4.350 -0.000 0.000 0.276 347 T C 0.753 175.334 174.700 -0.199 0.000 1.003 347 T CA -0.631 61.453 62.100 -0.026 0.000 0.943 347 T CB 0.774 69.602 68.868 -0.066 0.000 1.158 347 T HN -0.138 nan 8.240 nan 0.000 0.513 348 K N 1.129 121.277 120.400 -0.420 0.000 2.063 348 K HA 0.051 4.371 4.320 -0.000 0.000 0.208 348 K C 0.111 176.122 176.600 -0.981 0.000 1.048 348 K CA 1.056 56.811 56.287 -0.887 0.000 0.928 348 K CB 0.084 31.671 32.500 -1.522 0.000 0.713 348 K HN 0.598 nan 8.250 nan 0.000 0.442 349 W N 0.013 120.976 121.300 -0.561 0.000 2.820 349 W HA 0.389 5.049 4.660 0.000 0.000 0.350 349 W C -0.173 176.238 176.519 -0.181 0.000 1.116 349 W CA -1.195 55.887 57.345 -0.439 0.000 1.146 349 W CB 0.656 29.718 29.460 -0.662 0.000 1.433 349 W HN -0.270 nan 8.180 nan 0.000 0.561 350 S N 1.064 116.867 115.700 0.172 0.000 2.568 350 S HA 0.153 4.623 4.470 -0.000 0.000 0.282 350 S C 1.170 175.936 174.600 0.277 0.000 1.338 350 S CA 0.154 58.455 58.200 0.168 0.000 1.045 350 S CB 1.271 64.538 63.200 0.111 0.000 0.873 350 S HN 0.544 nan 8.310 nan 0.000 0.516 351 A N 2.621 125.574 122.820 0.222 0.000 2.076 351 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 351 A C 2.255 179.917 177.584 0.130 0.000 1.160 351 A CA 1.659 53.795 52.037 0.165 0.000 0.653 351 A CB -1.002 18.012 19.000 0.022 0.000 0.801 351 A HN 0.938 nan 8.150 nan 0.000 0.455 352 S N -0.740 115.031 115.700 0.119 0.000 2.469 352 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 352 S C 1.532 176.198 174.600 0.110 0.000 0.998 352 S CA 0.954 59.212 58.200 0.096 0.000 0.957 352 S CB -0.226 63.020 63.200 0.077 0.000 0.764 352 S HN 0.492 nan 8.310 nan 0.000 0.514 353 R N 0.863 121.450 120.500 0.146 0.000 2.334 353 R HA 0.479 4.818 4.340 -0.000 0.000 0.216 353 R C 2.142 178.514 176.300 0.121 0.000 0.905 353 R CA 0.571 56.725 56.100 0.090 0.000 1.064 353 R CB -1.491 28.802 30.300 -0.013 0.000 1.046 353 R HN 0.533 nan 8.270 nan 0.000 0.508 354 A N 1.356 124.295 122.820 0.199 0.000 1.908 354 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 354 A C 1.448 179.154 177.584 0.203 0.000 1.181 354 A CA 1.854 53.966 52.037 0.126 0.000 0.627 354 A CB -0.230 18.591 19.000 -0.297 0.000 0.818 354 A HN 0.103 nan 8.150 nan 0.000 0.445 355 D N -0.556 119.975 120.400 0.218 0.000 2.144 355 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 355 D C 2.083 178.472 176.300 0.148 0.000 0.978 355 D CA 1.193 55.318 54.000 0.210 0.000 0.833 355 D CB -0.355 40.534 40.800 0.147 0.000 0.961 355 D HN 0.209 nan 8.370 nan 0.000 0.470 356 V N 0.567 120.557 119.914 0.127 0.000 2.261 356 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 356 V C 2.658 178.875 176.094 0.206 0.000 1.047 356 V CA 1.141 63.546 62.300 0.174 0.000 1.015 356 V CB -0.572 31.350 31.823 0.165 0.000 0.642 356 V HN 0.058 nan 8.190 nan 0.000 0.446 357 V N -0.145 119.723 119.914 -0.076 0.000 2.287 357 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 357 V C 2.428 178.677 176.094 0.259 0.000 1.053 357 V CA 2.263 64.363 62.300 -0.334 0.000 1.027 357 V CB -0.729 30.705 31.823 -0.647 0.000 0.646 357 V HN 0.536 nan 8.190 nan 0.000 0.447 358 L N 1.381 122.771 121.223 0.279 0.000 2.042 358 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 358 L C 2.603 179.583 176.870 0.183 0.000 1.076 358 L CA 2.607 57.645 54.840 0.331 0.000 0.749 358 L CB -0.822 41.409 42.059 0.288 0.000 0.893 358 L HN 0.525 nan 8.230 nan 0.000 0.432 359 S N -2.408 113.359 115.700 0.110 0.000 2.515 359 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 359 S C 1.557 176.002 174.600 -0.259 0.000 0.987 359 S CA 0.684 58.827 58.200 -0.094 0.000 0.936 359 S CB -0.781 62.322 63.200 -0.162 0.000 0.766 359 S HN 0.579 nan 8.310 nan 0.000 0.528 360 Y N 1.323 121.701 120.300 0.131 0.000 2.458 360 Y HA 0.388 4.938 4.550 -0.000 0.000 0.256 360 Y C 1.228 176.991 175.900 -0.228 0.000 1.159 360 Y CA -0.657 57.507 58.100 0.106 0.000 1.261 360 Y CB -0.036 38.654 38.460 0.383 0.000 1.119 360 Y HN 0.339 nan 8.280 nan 0.000 0.524 361 Q N 1.892 121.414 119.800 -0.463 0.000 2.300 361 Q HA 0.001 4.341 4.340 -0.000 0.000 0.280 361 Q C -0.131 175.519 176.000 -0.584 0.000 1.033 361 Q CA -0.205 54.902 55.803 -1.161 0.000 0.903 361 Q CB 0.620 28.664 28.738 -1.156 0.000 1.195 361 Q HN 0.228 nan 8.270 nan 0.000 0.386 362 Q N 2.292 121.770 119.800 -0.538 0.000 2.382 362 Q HA 0.060 4.400 4.340 -0.000 0.000 0.229 362 Q C 0.704 176.555 176.000 -0.248 0.000 1.006 362 Q CA -0.199 55.430 55.803 -0.290 0.000 0.916 362 Q CB 0.437 29.045 28.738 -0.217 0.000 1.235 362 Q HN 0.682 nan 8.270 nan 0.000 0.512 363 N N 1.450 120.064 118.700 -0.144 0.000 2.205 363 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 363 N C 1.076 176.550 175.510 -0.060 0.000 1.015 363 N CA 1.413 54.406 53.050 -0.095 0.000 0.862 363 N CB -0.251 38.201 38.487 -0.058 0.000 0.986 363 N HN 0.578 nan 8.380 nan 0.000 0.429 364 N N -0.303 118.376 118.700 -0.035 0.000 2.550 364 N HA 0.017 4.756 4.740 -0.000 0.000 0.186 364 N C 1.184 176.758 175.510 0.106 0.000 1.110 364 N CA 1.147 54.251 53.050 0.090 0.000 0.912 364 N CB -0.255 38.362 38.487 0.217 0.000 0.968 364 N HN 0.244 nan 8.380 nan 0.000 0.448 365 G N -2.132 106.596 108.800 -0.120 0.000 2.213 365 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 365 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 365 G C 0.363 175.000 174.900 -0.438 0.000 0.991 365 G CA -0.015 44.981 45.100 -0.175 0.000 0.629 365 G HN 0.799 nan 8.290 nan 0.000 0.517 366 G N -1.329 106.943 108.800 -0.881 0.000 2.547 366 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 366 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 366 G C -0.129 174.458 174.900 -0.523 0.000 1.211 366 G CA -0.499 43.934 45.100 -1.112 0.000 0.950 366 G HN 0.248 nan 8.290 nan 0.000 0.504 367 W N -0.518 120.610 121.300 -0.287 0.000 2.706 367 W HA 0.379 5.039 4.660 -0.000 0.000 0.346 367 W C -2.120 174.362 176.519 -0.061 0.000 1.071 367 W CA -1.467 55.833 57.345 -0.076 0.000 1.206 367 W CB 2.252 31.739 29.460 0.045 0.000 1.413 367 W HN 0.289 nan 8.180 nan 0.000 0.542 368 P HA 0.131 nan 4.420 nan 0.000 0.276 368 P C -0.704 176.691 177.300 0.158 0.000 1.252 368 P CA -0.229 62.971 63.100 0.167 0.000 0.802 368 P CB 0.876 32.671 31.700 0.157 0.000 1.035 369 K N 0.574 121.036 120.400 0.103 0.000 2.109 369 K HA 0.372 4.692 4.320 -0.000 0.000 0.243 369 K C -0.123 176.486 176.600 0.016 0.000 1.006 369 K CA -0.624 55.703 56.287 0.066 0.000 0.917 369 K CB 0.114 32.650 32.500 0.060 0.000 1.081 369 K HN 0.227 nan 8.250 nan 0.000 0.468 370 N N -0.798 117.889 118.700 -0.022 0.000 2.850 370 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 370 N C -1.080 174.318 175.510 -0.187 0.000 1.060 370 N CA 0.787 53.799 53.050 -0.064 0.000 0.825 370 N CB -1.695 36.787 38.487 -0.009 0.000 1.132 370 N HN 0.567 nan 8.380 nan 0.000 0.564 371 L N 0.735 121.738 121.223 -0.367 0.000 2.331 371 L HA 0.190 4.530 4.340 -0.000 0.000 0.278 371 L C 0.921 177.318 176.870 -0.788 0.000 1.106 371 L CA -0.216 54.227 54.840 -0.662 0.000 0.824 371 L CB 0.567 42.018 42.059 -1.013 0.000 1.142 371 L HN -0.057 nan 8.230 nan 0.000 0.443 372 D N 2.176 122.265 120.400 -0.519 0.000 2.558 372 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 372 D C 0.679 176.801 176.300 -0.297 0.000 1.143 372 D CA -0.115 53.698 54.000 -0.312 0.000 1.010 372 D CB 0.276 40.985 40.800 -0.151 0.000 1.068 372 D HN 0.287 nan 8.370 nan 0.000 0.511 373 Y N 0.967 121.144 120.300 -0.206 0.000 2.333 373 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 373 Y C 2.008 177.804 175.900 -0.173 0.000 1.144 373 Y CA 0.595 58.505 58.100 -0.317 0.000 1.228 373 Y CB -0.282 37.729 38.460 -0.748 0.000 0.985 373 Y HN 0.335 nan 8.280 nan 0.000 0.542 374 N N -0.737 118.010 118.700 0.078 0.000 2.459 374 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 374 N C 1.628 177.170 175.510 0.054 0.000 1.046 374 N CA 1.294 54.400 53.050 0.093 0.000 0.904 374 N CB -0.098 38.468 38.487 0.133 0.000 0.964 374 N HN 0.469 nan 8.380 nan 0.000 0.444 375 S N -1.180 114.535 115.700 0.025 0.000 2.564 375 S HA 0.108 4.578 4.470 -0.000 0.000 0.231 375 S C 0.886 175.504 174.600 0.029 0.000 1.067 375 S CA -0.381 57.831 58.200 0.021 0.000 0.908 375 S CB -0.434 62.770 63.200 0.006 0.000 0.809 375 S HN 0.005 nan 8.310 nan 0.000 0.491 376 V N 1.150 121.078 119.914 0.022 0.000 2.834 376 V HA 0.821 4.941 4.120 -0.000 0.000 0.301 376 V C 0.842 177.013 176.094 0.127 0.000 1.066 376 V CA -0.339 61.999 62.300 0.063 0.000 1.052 376 V CB 0.349 32.194 31.823 0.038 0.000 1.021 376 V HN 0.355 nan 8.190 nan 0.000 0.480 377 G N 1.822 110.705 108.800 0.138 0.000 2.563 377 G HA2 0.278 4.238 3.960 -0.000 0.000 0.283 377 G HA3 0.278 4.238 3.960 -0.000 0.000 0.283 377 G C -0.130 174.891 174.900 0.203 0.000 1.309 377 G CA -0.816 44.365 45.100 0.135 0.000 1.022 377 G HN 0.868 nan 8.290 nan 0.000 0.501 378 N N -0.602 118.160 118.700 0.105 0.000 2.441 378 N HA 0.340 5.080 4.740 -0.000 0.000 0.251 378 N C 0.825 176.235 175.510 -0.166 0.000 1.242 378 N CA 0.685 53.739 53.050 0.007 0.000 0.898 378 N CB 0.991 39.458 38.487 -0.034 0.000 1.100 378 N HN 0.639 nan 8.380 nan 0.000 0.443 379 G N -0.768 107.616 108.800 -0.694 0.000 2.531 379 G HA2 0.485 4.445 3.960 -0.000 0.000 0.281 379 G HA3 0.485 4.445 3.960 -0.000 0.000 0.281 379 G C 0.409 175.044 174.900 -0.442 0.000 1.382 379 G CA -0.390 44.163 45.100 -0.910 0.000 1.045 379 G HN 0.516 nan 8.290 nan 0.000 0.533 380 G N -1.585 107.020 108.800 -0.324 0.000 3.993 380 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 380 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 380 G C 0.877 175.681 174.900 -0.160 0.000 1.043 380 G CA 0.817 45.807 45.100 -0.182 0.000 0.839 380 G HN 1.799 nan 8.290 nan 0.000 0.516 381 G N -0.061 108.612 108.800 -0.212 0.000 2.561 381 G HA2 0.360 4.320 3.960 -0.000 0.000 0.289 381 G HA3 0.360 4.320 3.960 -0.000 0.000 0.289 381 G C 0.647 175.485 174.900 -0.103 0.000 1.169 381 G CA 0.600 45.601 45.100 -0.165 0.000 0.980 381 G HN 2.234 nan 8.290 nan 0.000 0.550 382 G N -1.515 107.232 108.800 -0.089 0.000 2.359 382 G HA2 0.436 4.396 3.960 -0.000 0.000 0.314 382 G HA3 0.436 4.396 3.960 -0.000 0.000 0.314 382 G C -0.290 174.576 174.900 -0.057 0.000 1.364 382 G CA 0.617 45.685 45.100 -0.053 0.000 0.978 382 G HN 1.444 nan 8.290 nan 0.000 0.615 383 N N -0.153 118.526 118.700 -0.034 0.000 2.291 383 N HA 0.119 4.859 4.740 -0.000 0.000 0.244 383 N C -0.186 175.314 175.510 -0.016 0.000 1.216 383 N CA -0.244 52.787 53.050 -0.031 0.000 0.879 383 N CB 0.310 38.780 38.487 -0.028 0.000 1.167 383 N HN 0.478 nan 8.380 nan 0.000 0.515 384 E N 0.492 120.689 120.200 -0.004 0.000 2.312 384 E HA 0.207 4.557 4.350 -0.000 0.000 0.259 384 E C -0.076 176.552 176.600 0.046 0.000 1.122 384 E CA -0.177 56.237 56.400 0.023 0.000 0.922 384 E CB 1.151 30.880 29.700 0.048 0.000 1.109 384 E HN 0.033 nan 8.360 nan 0.000 0.442 385 S N 0.043 115.801 115.700 0.096 0.000 2.560 385 S HA 0.245 4.715 4.470 -0.000 0.000 0.284 385 S C 0.445 175.161 174.600 0.194 0.000 1.327 385 S CA -0.119 58.191 58.200 0.183 0.000 1.055 385 S CB 0.584 63.943 63.200 0.265 0.000 0.868 385 S HN 0.532 nan 8.310 nan 0.000 0.506 386 G N 0.873 109.769 108.800 0.160 0.000 2.537 386 G HA2 0.505 4.465 3.960 -0.000 0.000 0.273 386 G HA3 0.505 4.465 3.960 -0.000 0.000 0.273 386 G C -0.329 174.623 174.900 0.088 0.000 1.189 386 G CA -0.311 44.733 45.100 -0.094 0.000 0.881 386 G HN 0.639 nan 8.290 nan 0.000 0.535 387 T N -1.019 113.468 114.554 -0.112 0.000 2.900 387 T HA 0.415 4.765 4.350 -0.000 0.000 0.303 387 T C 0.673 175.306 174.700 -0.112 0.000 1.142 387 T CA -0.553 61.329 62.100 -0.364 0.000 1.007 387 T CB 1.226 69.426 68.868 -1.113 0.000 1.156 387 T HN 0.749 nan 8.240 nan 0.000 0.490 388 I N -0.001 120.497 120.570 -0.121 0.000 3.941 388 I HA 0.515 4.685 4.170 -0.000 0.000 0.335 388 I C 0.197 176.258 176.117 -0.093 0.000 1.402 388 I CA -0.504 60.768 61.300 -0.046 0.000 1.112 388 I CB 0.136 38.124 38.000 -0.020 0.000 1.043 388 I HN 0.325 nan 8.210 nan 0.000 0.395 389 D N 2.093 122.402 120.400 -0.152 0.000 2.339 389 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 389 D C 0.765 177.050 176.300 -0.025 0.000 1.115 389 D CA 0.333 54.289 54.000 -0.072 0.000 0.917 389 D CB 0.599 41.376 40.800 -0.037 0.000 1.192 389 D HN 0.255 nan 8.370 nan 0.000 0.428 390 N N 1.870 120.570 118.700 -0.001 0.000 2.721 390 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 390 N C 0.805 176.343 175.510 0.046 0.000 1.072 390 N CA 1.844 54.907 53.050 0.023 0.000 0.710 390 N CB -1.217 37.297 38.487 0.046 0.000 0.993 390 N HN 0.788 nan 8.380 nan 0.000 0.547 391 G N -2.559 106.259 108.800 0.029 0.000 2.189 391 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.267 391 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.267 391 G C 0.449 175.434 174.900 0.141 0.000 0.975 391 G CA 0.973 46.135 45.100 0.103 0.000 0.644 391 G HN 1.418 nan 8.290 nan 0.000 0.537 392 A N -1.069 121.808 122.820 0.095 0.000 2.466 392 A HA 0.638 4.958 4.320 -0.000 0.000 0.238 392 A C 1.756 179.417 177.584 0.128 0.000 1.074 392 A CA 1.800 53.906 52.037 0.116 0.000 0.774 392 A CB -0.004 19.048 19.000 0.088 0.000 1.015 392 A HN 1.646 nan 8.150 nan 0.000 0.498 393 T N 0.266 114.908 114.554 0.147 0.000 12.892 393 T HA -0.365 3.985 4.350 -0.000 0.000 0.418 393 T C 1.417 176.216 174.700 0.164 0.000 1.450 393 T CA 2.746 64.989 62.100 0.237 0.000 2.382 393 T CB -2.366 66.668 68.868 0.278 0.000 2.816 393 T HN 1.431 nan 8.240 nan 0.000 0.702 394 I N 0.324 121.018 120.570 0.206 0.000 2.286 394 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 394 I C 2.295 178.634 176.117 0.369 0.000 1.115 394 I CA 2.117 63.596 61.300 0.298 0.000 1.392 394 I CB -0.892 37.269 38.000 0.268 0.000 1.065 394 I HN 0.335 nan 8.210 nan 0.000 0.418 395 T N 0.860 115.607 114.554 0.321 0.000 2.770 395 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 395 T C 1.716 176.488 174.700 0.120 0.000 1.039 395 T CA 1.693 63.921 62.100 0.213 0.000 1.142 395 T CB -0.213 68.773 68.868 0.197 0.000 0.868 395 T HN 0.371 nan 8.240 nan 0.000 0.435 396 E N 1.422 121.599 120.200 -0.038 0.000 2.085 396 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 396 E C 2.099 178.576 176.600 -0.205 0.000 0.994 396 E CA 1.139 57.317 56.400 -0.371 0.000 0.801 396 E CB -0.398 28.274 29.700 -1.712 0.000 0.743 396 E HN 0.590 nan 8.360 nan 0.000 0.453 397 M N -0.205 119.338 119.600 -0.094 0.000 2.254 397 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 397 M C 1.688 178.114 176.300 0.210 0.000 1.066 397 M CA 1.276 56.676 55.300 0.166 0.000 1.123 397 M CB 0.117 32.908 32.600 0.319 0.000 1.388 397 M HN 0.017 nan 8.290 nan 0.000 0.425 398 V N 0.880 120.896 119.914 0.169 0.000 2.307 398 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 398 V C 2.310 178.380 176.094 -0.040 0.000 1.045 398 V CA 1.991 64.320 62.300 0.048 0.000 1.024 398 V CB -1.090 30.684 31.823 -0.082 0.000 0.651 398 V HN 0.632 nan 8.190 nan 0.000 0.449 399 F N 0.734 120.615 119.950 -0.115 0.000 2.091 399 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 399 F C 2.005 177.743 175.800 -0.103 0.000 1.103 399 F CA 1.823 59.767 58.000 -0.093 0.000 1.228 399 F CB -0.368 38.676 39.000 0.075 0.000 0.984 399 F HN 0.031 nan 8.300 nan 0.000 0.477 400 L N -0.303 120.768 121.223 -0.254 0.000 2.217 400 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 400 L C 2.714 179.466 176.870 -0.195 0.000 1.107 400 L CA 0.797 55.419 54.840 -0.363 0.000 0.783 400 L CB -1.106 40.941 42.059 -0.020 0.000 0.919 400 L HN 0.282 nan 8.230 nan 0.000 0.442 401 A N 0.247 123.006 122.820 -0.102 0.000 1.898 401 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 401 A C 2.197 179.674 177.584 -0.177 0.000 1.181 401 A CA 1.818 53.801 52.037 -0.089 0.000 0.620 401 A CB -0.341 18.518 19.000 -0.235 0.000 0.819 401 A HN 0.369 nan 8.150 nan 0.000 0.442 402 E N 0.001 120.033 120.200 -0.280 0.000 2.072 402 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 402 E C 1.778 178.204 176.600 -0.290 0.000 0.985 402 E CA 1.548 57.784 56.400 -0.273 0.000 0.801 402 E CB -0.412 29.136 29.700 -0.253 0.000 0.750 402 E HN 0.226 nan 8.360 nan 0.000 0.452 403 V N 0.522 120.172 119.914 -0.441 0.000 2.343 403 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 403 V C 2.149 178.102 176.094 -0.235 0.000 1.051 403 V CA 2.055 64.064 62.300 -0.484 0.000 1.036 403 V CB -0.799 30.462 31.823 -0.936 0.000 0.654 403 V HN 0.409 nan 8.190 nan 0.000 0.451 404 Y N 1.357 121.524 120.300 -0.221 0.000 2.181 404 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 404 Y C 2.608 178.467 175.900 -0.068 0.000 1.146 404 Y CA 2.201 60.275 58.100 -0.043 0.000 1.164 404 Y CB -0.354 38.105 38.460 -0.002 0.000 0.982 404 Y HN 0.190 nan 8.280 nan 0.000 0.515 405 K N -0.582 119.660 120.400 -0.263 0.000 2.057 405 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 405 K C 2.539 178.981 176.600 -0.263 0.000 1.049 405 K CA 1.601 57.703 56.287 -0.308 0.000 0.931 405 K CB -0.410 31.974 32.500 -0.194 0.000 0.714 405 K HN 0.383 nan 8.250 nan 0.000 0.440 406 S N -1.017 114.559 115.700 -0.207 0.000 2.357 406 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 406 S C 1.856 176.374 174.600 -0.136 0.000 1.031 406 S CA 1.263 59.369 58.200 -0.157 0.000 0.982 406 S CB -0.042 63.073 63.200 -0.141 0.000 0.853 406 S HN 0.484 nan 8.310 nan 0.000 0.458 407 G N -1.431 107.294 108.800 -0.124 0.000 2.850 407 G HA2 0.434 4.394 3.960 -0.000 0.000 0.211 407 G HA3 0.434 4.394 3.960 -0.000 0.000 0.211 407 G C 1.055 175.931 174.900 -0.041 0.000 1.124 407 G CA 0.266 45.334 45.100 -0.054 0.000 0.769 407 G HN 1.372 nan 8.290 nan 0.000 0.535 408 G N 0.251 108.971 108.800 -0.135 0.000 2.155 408 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 408 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 408 G C 0.287 175.285 174.900 0.162 0.000 0.983 408 G CA 0.258 45.263 45.100 -0.158 0.000 0.676 408 G HN 0.592 nan 8.290 nan 0.000 0.528 409 N N 1.259 120.129 118.700 0.285 0.000 2.405 409 N HA 0.274 5.014 4.740 -0.000 0.000 0.260 409 N C 1.866 177.522 175.510 0.243 0.000 1.152 409 N CA 0.744 53.929 53.050 0.225 0.000 0.948 409 N CB 0.788 39.365 38.487 0.150 0.000 1.111 409 N HN 0.401 nan 8.380 nan 0.000 0.485 410 T N 1.022 115.648 114.554 0.119 0.000 3.051 410 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 410 T C 1.587 176.170 174.700 -0.196 0.000 1.127 410 T CA 1.022 63.081 62.100 -0.068 0.000 1.107 410 T CB -0.107 68.736 68.868 -0.042 0.000 0.898 410 T HN 0.684 nan 8.240 nan 0.000 0.517 411 K N 0.209 120.463 120.400 -0.244 0.000 2.147 411 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 411 K C 1.530 177.956 176.600 -0.290 0.000 1.049 411 K CA 1.300 57.401 56.287 -0.310 0.000 0.936 411 K CB -0.606 31.651 32.500 -0.404 0.000 0.722 411 K HN 0.392 nan 8.250 nan 0.000 0.446 412 Y N 1.435 121.697 120.300 -0.063 0.000 2.286 412 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 412 Y C 2.717 178.508 175.900 -0.181 0.000 1.124 412 Y CA 0.694 58.759 58.100 -0.059 0.000 1.178 412 Y CB -0.500 37.962 38.460 0.003 0.000 1.010 412 Y HN 0.046 nan 8.280 nan 0.000 0.536 413 R N 0.783 121.058 120.500 -0.375 0.000 2.096 413 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 413 R C 1.408 177.541 176.300 -0.278 0.000 1.139 413 R CA 2.251 57.955 56.100 -0.659 0.000 0.952 413 R CB -0.322 29.238 30.300 -1.234 0.000 0.854 413 R HN 0.250 nan 8.270 nan 0.000 0.436 414 D N 0.151 120.434 120.400 -0.195 0.000 2.117 414 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 414 D C 1.747 178.040 176.300 -0.010 0.000 0.987 414 D CA 1.582 55.528 54.000 -0.089 0.000 0.829 414 D CB -0.291 40.456 40.800 -0.089 0.000 0.961 414 D HN 0.439 nan 8.370 nan 0.000 0.460 415 A N 0.574 123.408 122.820 0.024 0.000 1.898 415 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 415 A C 2.534 180.238 177.584 0.200 0.000 1.181 415 A CA 1.074 53.177 52.037 0.109 0.000 0.620 415 A CB -0.711 18.412 19.000 0.205 0.000 0.819 415 A HN 0.137 nan 8.150 nan 0.000 0.442 416 V N 0.168 120.195 119.914 0.188 0.000 2.343 416 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 416 V C 2.633 178.902 176.094 0.291 0.000 1.051 416 V CA 2.302 64.753 62.300 0.252 0.000 1.036 416 V CB -0.864 31.061 31.823 0.169 0.000 0.654 416 V HN 0.531 nan 8.190 nan 0.000 0.451 417 R N 0.030 120.650 120.500 0.200 0.000 2.081 417 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 417 R C 2.406 178.881 176.300 0.291 0.000 1.131 417 R CA 1.437 57.741 56.100 0.340 0.000 0.960 417 R CB -0.325 30.099 30.300 0.206 0.000 0.856 417 R HN 0.496 nan 8.270 nan 0.000 0.436 418 K N 0.161 120.674 120.400 0.188 0.000 2.097 418 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 418 K C 2.137 178.863 176.600 0.209 0.000 1.050 418 K CA 1.214 57.591 56.287 0.151 0.000 0.938 418 K CB -0.057 32.474 32.500 0.053 0.000 0.718 418 K HN 0.150 nan 8.250 nan 0.000 0.442 419 A N 1.514 124.486 122.820 0.253 0.000 1.898 419 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 419 A C 2.363 180.137 177.584 0.318 0.000 1.181 419 A CA 1.668 53.908 52.037 0.337 0.000 0.620 419 A CB -0.549 18.740 19.000 0.482 0.000 0.819 419 A HN 0.307 nan 8.150 nan 0.000 0.442 420 A N 0.331 123.300 122.820 0.248 0.000 1.898 420 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 420 A C 1.967 179.618 177.584 0.112 0.000 1.181 420 A CA 2.075 54.134 52.037 0.037 0.000 0.620 420 A CB -0.739 18.185 19.000 -0.127 0.000 0.819 420 A HN 0.598 nan 8.150 nan 0.000 0.442 421 N N -0.843 117.993 118.700 0.226 0.000 2.104 421 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 421 N C 1.412 177.001 175.510 0.132 0.000 1.024 421 N CA 1.908 55.070 53.050 0.186 0.000 0.853 421 N CB -0.497 38.101 38.487 0.184 0.000 1.008 421 N HN 0.428 nan 8.380 nan 0.000 0.424 422 F N 0.970 120.955 119.950 0.058 0.000 2.095 422 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 422 F C 1.903 177.682 175.800 -0.034 0.000 1.104 422 F CA 1.393 59.419 58.000 0.044 0.000 1.232 422 F CB -0.459 38.589 39.000 0.080 0.000 0.987 422 F HN 0.071 nan 8.300 nan 0.000 0.475 423 L N -0.461 120.739 121.223 -0.038 0.000 2.012 423 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 423 L C 2.377 179.061 176.870 -0.310 0.000 1.073 423 L CA 1.292 56.006 54.840 -0.210 0.000 0.748 423 L CB -0.944 41.084 42.059 -0.053 0.000 0.891 423 L HN 0.071 nan 8.230 nan 0.000 0.431 424 V N -0.211 119.593 119.914 -0.182 0.000 2.358 424 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 424 V C 2.168 178.106 176.094 -0.260 0.000 1.047 424 V CA 1.617 63.824 62.300 -0.154 0.000 1.035 424 V CB -0.715 31.107 31.823 -0.003 0.000 0.658 424 V HN 0.466 nan 8.190 nan 0.000 0.452 425 N N 0.965 119.491 118.700 -0.291 0.000 2.205 425 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 425 N C 2.086 177.098 175.510 -0.830 0.000 1.015 425 N CA 1.799 54.632 53.050 -0.361 0.000 0.862 425 N CB -0.392 37.988 38.487 -0.178 0.000 0.986 425 N HN 0.658 nan 8.380 nan 0.000 0.429 426 S N -0.414 114.580 115.700 -1.178 0.000 2.481 426 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 426 S C 0.902 174.922 174.600 -0.966 0.000 0.996 426 S CA 0.040 57.206 58.200 -1.724 0.000 0.942 426 S CB -0.074 62.344 63.200 -1.303 0.000 0.768 426 S HN 0.330 nan 8.310 nan 0.000 0.520 427 Q N 0.551 119.996 119.800 -0.592 0.000 2.296 427 Q HA 0.248 4.588 4.340 -0.000 0.000 0.262 427 Q C -1.061 174.788 176.000 -0.251 0.000 0.981 427 Q CA -0.570 55.035 55.803 -0.330 0.000 0.905 427 Q CB 0.344 28.957 28.738 -0.208 0.000 1.186 427 Q HN 0.523 nan 8.270 nan 0.000 0.399 428 Y N 0.768 120.944 120.300 -0.206 0.000 2.296 428 Y HA -0.104 4.446 4.550 -0.000 0.000 0.343 428 Y C 1.894 177.748 175.900 -0.076 0.000 1.292 428 Y CA 0.688 58.712 58.100 -0.127 0.000 1.490 428 Y CB 0.694 39.080 38.460 -0.123 0.000 1.359 428 Y HN 0.853 nan 8.280 nan 0.000 0.599 429 S N -1.570 114.224 115.700 0.156 0.000 2.419 429 S HA -0.214 4.255 4.470 -0.000 0.000 0.235 429 S C 1.615 176.289 174.600 0.123 0.000 1.019 429 S CA 1.564 59.826 58.200 0.103 0.000 0.982 429 S CB -1.159 62.099 63.200 0.096 0.000 0.789 429 S HN 0.873 nan 8.310 nan 0.000 0.490 430 T N -2.856 111.784 114.554 0.142 0.000 3.088 430 T HA 0.462 4.812 4.350 -0.000 0.000 0.259 430 T C 1.697 176.554 174.700 0.262 0.000 1.122 430 T CA 0.850 63.074 62.100 0.208 0.000 1.095 430 T CB -0.328 68.630 68.868 0.150 0.000 0.930 430 T HN 1.184 nan 8.240 nan 0.000 0.508 431 G N 1.141 110.019 108.800 0.131 0.000 2.213 431 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.226 431 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.226 431 G C 0.382 175.206 174.900 -0.127 0.000 0.992 431 G CA -0.152 44.992 45.100 0.074 0.000 0.632 431 G HN 1.164 nan 8.290 nan 0.000 0.511 432 A N 0.519 123.115 122.820 -0.373 0.000 2.531 432 A HA 0.583 4.903 4.320 -0.000 0.000 0.236 432 A C 0.465 177.892 177.584 -0.262 0.000 1.062 432 A CA 0.536 52.132 52.037 -0.735 0.000 0.760 432 A CB 0.168 18.611 19.000 -0.928 0.000 0.995 432 A HN 0.965 nan 8.150 nan 0.000 0.501 433 L N 4.520 125.546 121.223 -0.328 0.000 2.313 433 L HA 0.425 4.765 4.340 -0.000 0.000 0.283 433 L C -2.046 174.739 176.870 -0.142 0.000 1.013 433 L CA -2.030 52.681 54.840 -0.214 0.000 0.816 433 L CB 2.046 43.958 42.059 -0.246 0.000 1.236 433 L HN 0.554 nan 8.230 nan 0.000 0.419 434 P HA 0.079 nan 4.420 nan 0.000 0.278 434 P C -0.253 177.066 177.300 0.030 0.000 1.258 434 P CA -0.482 62.660 63.100 0.070 0.000 0.811 434 P CB 1.368 33.163 31.700 0.157 0.000 1.063 435 Q N -0.022 119.831 119.800 0.087 0.000 2.079 435 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 435 Q C -0.337 175.664 176.000 0.003 0.000 0.974 435 Q CA 1.337 57.183 55.803 0.071 0.000 0.840 435 Q CB -0.022 28.832 28.738 0.193 0.000 0.898 435 Q HN 0.411 nan 8.270 nan 0.000 0.430 436 F N -0.820 119.177 119.950 0.078 0.000 2.551 436 F HA 0.447 4.974 4.527 -0.000 0.000 0.316 436 F C -0.992 174.919 175.800 0.185 0.000 1.089 436 F CA -0.888 57.190 58.000 0.130 0.000 0.915 436 F CB 1.837 40.860 39.000 0.039 0.000 1.186 436 F HN -0.078 nan 8.300 nan 0.000 0.456 437 Y N 3.406 123.875 120.300 0.283 0.000 2.482 437 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 437 Y C -2.842 173.210 175.900 0.254 0.000 1.091 437 Y CA -2.681 55.495 58.100 0.126 0.000 1.027 437 Y CB 2.202 40.568 38.460 -0.156 0.000 1.306 437 Y HN 0.316 nan 8.280 nan 0.000 0.446 438 P HA 0.011 nan 4.420 nan 0.000 0.267 438 P C -0.542 176.540 177.300 -0.364 0.000 1.201 438 P CA 0.357 62.885 63.100 -0.954 0.000 0.775 438 P CB 0.566 31.938 31.700 -0.547 0.000 0.854 439 L N 2.683 123.720 121.223 -0.309 0.000 2.540 439 L HA -0.028 4.311 4.340 -0.000 0.000 0.276 439 L C 1.519 178.330 176.870 -0.098 0.000 1.212 439 L CA 0.710 55.499 54.840 -0.084 0.000 0.893 439 L CB -0.070 41.963 42.059 -0.042 0.000 1.138 439 L HN 0.452 nan 8.230 nan 0.000 0.491 440 K N 2.001 122.347 120.400 -0.091 0.000 2.353 440 K HA 0.245 4.565 4.320 -0.000 0.000 0.195 440 K C 0.689 177.195 176.600 -0.156 0.000 1.031 440 K CA 0.310 56.505 56.287 -0.153 0.000 1.079 440 K CB 0.627 32.970 32.500 -0.262 0.000 0.857 440 K HN 0.893 nan 8.250 nan 0.000 0.535 441 G N 0.536 109.256 108.800 -0.133 0.000 2.730 441 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 441 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 441 G C 0.209 174.995 174.900 -0.190 0.000 1.343 441 G CA -0.613 44.409 45.100 -0.129 0.000 0.826 441 G HN 0.525 nan 8.290 nan 0.000 0.582 442 G N -0.328 108.375 108.800 -0.163 0.000 2.598 442 G HA2 0.099 4.059 3.960 -0.000 0.000 0.244 442 G HA3 0.099 4.059 3.960 -0.000 0.000 0.244 442 G C 0.881 175.609 174.900 -0.285 0.000 1.302 442 G CA 1.688 46.685 45.100 -0.171 0.000 0.903 442 G HN 2.537 nan 8.290 nan 0.000 0.575 443 Y N 0.075 120.258 120.300 -0.195 0.000 2.421 443 Y HA 0.169 4.719 4.550 -0.000 0.000 0.292 443 Y C 2.893 178.688 175.900 -0.175 0.000 1.136 443 Y CA 1.710 59.664 58.100 -0.243 0.000 1.255 443 Y CB -0.915 37.562 38.460 0.028 0.000 0.991 443 Y HN 1.066 nan 8.280 nan 0.000 0.552 444 S N -0.187 115.175 115.700 -0.564 0.000 2.440 444 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 444 S C 1.198 175.777 174.600 -0.036 0.000 1.010 444 S CA 1.464 59.526 58.200 -0.229 0.000 0.972 444 S CB -0.592 62.451 63.200 -0.262 0.000 0.774 444 S HN 0.533 nan 8.310 nan 0.000 0.501 445 D N 0.824 121.146 120.400 -0.131 0.000 2.317 445 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 445 D C 0.452 176.798 176.300 0.077 0.000 0.966 445 D CA 0.512 54.519 54.000 0.012 0.000 0.876 445 D CB -0.335 40.453 40.800 -0.021 0.000 0.927 445 D HN 0.517 nan 8.370 nan 0.000 0.519 446 H N 0.521 119.637 119.070 0.077 0.000 2.757 446 H HA 0.316 4.872 4.556 0.000 0.000 0.370 446 H C 0.520 175.803 175.328 -0.075 0.000 1.172 446 H CA -0.656 55.393 56.048 0.001 0.000 1.426 446 H CB 0.211 30.008 29.762 0.057 0.000 1.438 446 H HN -0.081 nan 8.280 nan 0.000 0.612 447 A N 2.355 125.131 122.820 -0.074 0.000 2.537 447 A HA 0.127 4.447 4.320 -0.000 0.000 0.260 447 A C 0.208 177.592 177.584 -0.335 0.000 1.082 447 A CA 0.233 52.055 52.037 -0.357 0.000 0.765 447 A CB -0.431 18.208 19.000 -0.601 0.000 1.019 447 A HN 0.620 nan 8.150 nan 0.000 0.507 448 T N 4.346 118.674 114.554 -0.376 0.000 2.874 448 T HA 0.398 4.748 4.350 -0.000 0.000 0.321 448 T C 0.163 174.669 174.700 -0.323 0.000 1.075 448 T CA -0.034 61.940 62.100 -0.210 0.000 0.966 448 T CB -0.078 68.763 68.868 -0.046 0.000 1.001 448 T HN 0.442 nan 8.240 nan 0.000 0.476 449 F N 1.139 121.091 119.950 0.003 0.000 2.512 449 F HA 0.177 4.704 4.527 0.000 0.000 0.296 449 F C 1.555 177.286 175.800 -0.115 0.000 1.110 449 F CA -0.768 57.183 58.000 -0.082 0.000 1.446 449 F CB -0.517 38.457 39.000 -0.044 0.000 1.092 449 F HN 0.385 nan 8.300 nan 0.000 0.554 450 N N 1.239 119.993 118.700 0.091 0.000 2.225 450 N HA -0.140 4.600 4.740 -0.000 0.000 0.257 450 N C -0.096 175.376 175.510 -0.062 0.000 1.252 450 N CA 0.762 53.828 53.050 0.025 0.000 0.833 450 N CB -0.032 38.501 38.487 0.076 0.000 1.068 450 N HN 0.108 nan 8.380 nan 0.000 0.468 451 D N 1.984 122.317 120.400 -0.112 0.000 2.811 451 D HA -0.229 4.411 4.640 -0.000 0.000 0.231 451 D C -0.520 175.583 176.300 -0.329 0.000 1.157 451 D CA 0.949 54.844 54.000 -0.176 0.000 0.716 451 D CB -1.231 39.510 40.800 -0.099 0.000 1.077 451 D HN 0.751 nan 8.370 nan 0.000 0.428 452 N N -2.969 115.480 118.700 -0.419 0.000 2.708 452 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 452 N C 1.356 176.511 175.510 -0.592 0.000 1.123 452 N CA 1.157 53.758 53.050 -0.747 0.000 0.739 452 N CB -1.341 36.186 38.487 -1.600 0.000 1.113 452 N HN 0.597 nan 8.380 nan 0.000 0.561 453 G N 0.915 109.525 108.800 -0.316 0.000 2.484 453 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 453 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 453 G C 1.482 176.250 174.900 -0.219 0.000 1.219 453 G CA 1.199 46.157 45.100 -0.236 0.000 0.791 453 G HN 0.427 nan 8.290 nan 0.000 0.550 454 M N 0.746 120.223 119.600 -0.205 0.000 2.117 454 M HA 0.075 4.555 4.480 -0.000 0.000 0.262 454 M C 2.765 178.938 176.300 -0.212 0.000 1.065 454 M CA 1.871 57.034 55.300 -0.228 0.000 1.114 454 M CB -0.089 32.291 32.600 -0.366 0.000 1.361 454 M HN 0.272 nan 8.290 nan 0.000 0.408 455 A N -0.458 122.279 122.820 -0.139 0.000 1.902 455 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 455 A C 1.734 179.290 177.584 -0.047 0.000 1.181 455 A CA 1.421 53.363 52.037 -0.158 0.000 0.623 455 A CB -1.065 17.898 19.000 -0.062 0.000 0.818 455 A HN 0.662 nan 8.150 nan 0.000 0.443 456 Y N -0.578 119.526 120.300 -0.327 0.000 2.420 456 Y HA 0.180 4.730 4.550 -0.000 0.000 0.292 456 Y C 2.866 178.590 175.900 -0.293 0.000 1.119 456 Y CA -0.152 57.690 58.100 -0.430 0.000 1.229 456 Y CB -1.150 36.715 38.460 -0.992 0.000 1.026 456 Y HN 0.340 nan 8.280 nan 0.000 0.554 457 A N 0.319 123.074 122.820 -0.107 0.000 1.902 457 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 457 A C 2.322 179.836 177.584 -0.116 0.000 1.181 457 A CA 1.471 53.459 52.037 -0.082 0.000 0.623 457 A CB -1.080 17.856 19.000 -0.106 0.000 0.818 457 A HN 0.419 nan 8.150 nan 0.000 0.443 458 L N -0.788 120.289 121.223 -0.242 0.000 2.083 458 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 458 L C 2.744 179.580 176.870 -0.056 0.000 1.083 458 L CA 1.634 56.276 54.840 -0.329 0.000 0.752 458 L CB -0.895 40.606 42.059 -0.930 0.000 0.899 458 L HN 0.344 nan 8.230 nan 0.000 0.433 459 T N -0.466 114.124 114.554 0.059 0.000 2.746 459 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 459 T C 2.039 176.864 174.700 0.208 0.000 1.039 459 T CA 1.323 63.600 62.100 0.295 0.000 1.142 459 T CB -0.196 68.788 68.868 0.194 0.000 0.866 459 T HN 0.053 nan 8.240 nan 0.000 0.444 460 V N 1.618 121.604 119.914 0.120 0.000 2.287 460 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 460 V C 2.508 178.571 176.094 -0.053 0.000 1.053 460 V CA 1.589 63.954 62.300 0.107 0.000 1.027 460 V CB -0.714 31.196 31.823 0.145 0.000 0.646 460 V HN 0.439 nan 8.190 nan 0.000 0.447 461 L N -0.017 121.132 121.223 -0.122 0.000 2.083 461 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 461 L C 2.338 179.176 176.870 -0.053 0.000 1.083 461 L CA 2.098 56.775 54.840 -0.271 0.000 0.752 461 L CB -0.644 41.278 42.059 -0.229 0.000 0.899 461 L HN 0.437 nan 8.230 nan 0.000 0.433 462 D N -0.327 120.167 120.400 0.156 0.000 2.117 462 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 462 D C 2.027 178.496 176.300 0.281 0.000 0.982 462 D CA 1.174 55.328 54.000 0.257 0.000 0.828 462 D CB 0.042 41.078 40.800 0.393 0.000 0.967 462 D HN 0.094 nan 8.370 nan 0.000 0.464 463 F N 0.885 120.900 119.950 0.109 0.000 2.134 463 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 463 F C 2.465 178.370 175.800 0.175 0.000 1.097 463 F CA 1.073 59.189 58.000 0.193 0.000 1.264 463 F CB -0.926 38.275 39.000 0.334 0.000 1.001 463 F HN 0.027 nan 8.300 nan 0.000 0.479 464 A N -0.143 122.691 122.820 0.023 0.000 1.877 464 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 464 A C 2.430 180.101 177.584 0.146 0.000 1.186 464 A CA 1.800 53.740 52.037 -0.161 0.000 0.620 464 A CB -1.352 17.171 19.000 -0.795 0.000 0.822 464 A HN 0.293 nan 8.150 nan 0.000 0.443 465 A N -0.298 122.604 122.820 0.136 0.000 1.972 465 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 465 A C 1.681 179.336 177.584 0.118 0.000 1.169 465 A CA 1.572 53.705 52.037 0.160 0.000 0.635 465 A CB -0.421 18.667 19.000 0.146 0.000 0.810 465 A HN 0.543 nan 8.150 nan 0.000 0.446 466 N N -0.989 117.775 118.700 0.107 0.000 2.235 466 N HA 0.057 4.797 4.740 -0.000 0.000 0.209 466 N C -0.130 175.427 175.510 0.077 0.000 1.122 466 N CA 0.240 53.325 53.050 0.057 0.000 0.845 466 N CB 0.364 38.841 38.487 -0.017 0.000 1.004 466 N HN 0.467 nan 8.380 nan 0.000 0.499 467 K N 0.863 121.363 120.400 0.167 0.000 3.071 467 K HA -0.199 4.121 4.320 -0.000 0.000 0.265 467 K C -0.641 176.061 176.600 0.171 0.000 1.060 467 K CA 0.544 56.955 56.287 0.207 0.000 0.767 467 K CB -0.750 31.837 32.500 0.145 0.000 1.241 467 K HN 0.275 nan 8.250 nan 0.000 0.486 468 R N 0.154 120.760 120.500 0.175 0.000 2.459 468 R HA 0.423 4.762 4.340 -0.000 0.000 0.281 468 R C 0.334 176.784 176.300 0.250 0.000 1.050 468 R CA 0.051 56.209 56.100 0.098 0.000 1.055 468 R CB 0.935 31.106 30.300 -0.214 0.000 1.045 468 R HN 0.305 nan 8.270 nan 0.000 0.495 469 A N 4.259 127.158 122.820 0.131 0.000 2.565 469 A HA 0.057 4.377 4.320 -0.000 0.000 0.237 469 A C -1.502 176.099 177.584 0.028 0.000 1.053 469 A CA -0.695 51.372 52.037 0.049 0.000 0.755 469 A CB -0.122 18.883 19.000 0.009 0.000 0.980 469 A HN 0.575 nan 8.150 nan 0.000 0.506 470 P HA 0.134 nan 4.420 nan 0.000 0.257 470 P C -0.134 176.944 177.300 -0.371 0.000 1.325 470 P CA 0.388 63.259 63.100 -0.382 0.000 0.850 470 P CB -0.031 31.366 31.700 -0.505 0.000 1.324 471 F N 1.050 121.101 119.950 0.167 0.000 2.660 471 F HA 0.118 4.645 4.527 -0.000 0.000 0.297 471 F C 0.976 176.890 175.800 0.191 0.000 1.132 471 F CA -0.464 57.667 58.000 0.218 0.000 1.372 471 F CB -0.375 38.851 39.000 0.376 0.000 1.003 471 F HN -0.077 nan 8.300 nan 0.000 0.524 472 D N -0.240 120.285 120.400 0.209 0.000 3.072 472 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 472 D C 0.475 176.834 176.300 0.098 0.000 1.304 472 D CA 0.041 54.130 54.000 0.149 0.000 0.861 472 D CB -0.701 40.153 40.800 0.090 0.000 1.062 472 D HN 0.251 nan 8.370 nan 0.000 0.481 473 T N -3.254 111.378 114.554 0.130 0.000 2.724 473 T HA 0.325 4.675 4.350 -0.000 0.000 0.274 473 T C 0.446 175.235 174.700 0.148 0.000 0.984 473 T CA -0.597 61.562 62.100 0.099 0.000 1.024 473 T CB 1.235 70.150 68.868 0.078 0.000 1.320 473 T HN -0.082 nan 8.240 nan 0.000 0.555 474 D N 0.040 120.540 120.400 0.167 0.000 2.319 474 D HA 0.036 4.676 4.640 -0.000 0.000 0.230 474 D C 1.657 178.033 176.300 0.126 0.000 1.094 474 D CA -0.187 53.905 54.000 0.154 0.000 0.856 474 D CB -0.475 40.406 40.800 0.135 0.000 0.915 474 D HN 0.281 nan 8.370 nan 0.000 0.517 475 V N -0.600 119.368 119.914 0.090 0.000 2.324 475 V HA -0.079 4.041 4.120 -0.000 0.000 0.250 475 V C -0.121 175.762 176.094 -0.353 0.000 1.060 475 V CA 1.368 63.519 62.300 -0.248 0.000 1.042 475 V CB -0.345 31.233 31.823 -0.407 0.000 0.650 475 V HN 0.092 nan 8.190 nan 0.000 0.450 476 F N -0.252 119.818 119.950 0.200 0.000 2.577 476 F HA 0.629 5.156 4.527 -0.000 0.000 0.318 476 F C 0.448 176.303 175.800 0.092 0.000 1.065 476 F CA -0.704 57.389 58.000 0.155 0.000 0.929 476 F CB 1.620 40.760 39.000 0.234 0.000 1.237 476 F HN 0.039 nan 8.300 nan 0.000 0.468 477 S N -0.182 115.668 115.700 0.251 0.000 2.730 477 S HA 0.320 4.790 4.470 -0.000 0.000 0.284 477 S C 0.446 175.082 174.600 0.060 0.000 1.153 477 S CA -0.625 57.647 58.200 0.119 0.000 0.995 477 S CB 1.184 64.423 63.200 0.066 0.000 1.058 477 S HN 0.530 nan 8.310 nan 0.000 0.552 478 D N 1.124 121.543 120.400 0.031 0.000 2.123 478 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 478 D C 1.539 177.802 176.300 -0.061 0.000 0.992 478 D CA 1.301 55.299 54.000 -0.003 0.000 0.833 478 D CB -0.522 40.280 40.800 0.004 0.000 0.954 478 D HN 0.511 nan 8.370 nan 0.000 0.455 479 N N 0.944 119.605 118.700 -0.065 0.000 2.166 479 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 479 N C 1.246 176.623 175.510 -0.221 0.000 1.019 479 N CA 0.826 53.813 53.050 -0.106 0.000 0.856 479 N CB -0.258 38.188 38.487 -0.069 0.000 0.993 479 N HN 0.228 nan 8.380 nan 0.000 0.426 480 D N 0.733 120.968 120.400 -0.274 0.000 2.097 480 D HA -0.085 4.555 4.640 -0.000 0.000 0.195 480 D C 1.986 177.662 176.300 -1.039 0.000 0.989 480 D CA 0.833 54.446 54.000 -0.646 0.000 0.827 480 D CB -0.187 40.342 40.800 -0.453 0.000 0.966 480 D HN 0.265 nan 8.370 nan 0.000 0.456 481 R N 0.135 120.316 120.500 -0.531 0.000 2.120 481 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 481 R C 2.283 178.446 176.300 -0.228 0.000 1.123 481 R CA 1.264 57.177 56.100 -0.312 0.000 0.975 481 R CB -0.387 29.882 30.300 -0.052 0.000 0.866 481 R HN 0.146 nan 8.270 nan 0.000 0.446 482 T N 0.400 114.831 114.554 -0.206 0.000 2.746 482 T HA -0.170 4.179 4.350 -0.000 0.000 0.267 482 T C 1.755 176.370 174.700 -0.141 0.000 1.039 482 T CA 1.275 63.300 62.100 -0.125 0.000 1.142 482 T CB -0.144 68.666 68.868 -0.098 0.000 0.866 482 T HN 0.293 nan 8.240 nan 0.000 0.444 483 R N -0.213 120.130 120.500 -0.262 0.000 2.081 483 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 483 R C 2.024 178.286 176.300 -0.063 0.000 1.131 483 R CA 1.381 57.359 56.100 -0.202 0.000 0.960 483 R CB -0.272 29.853 30.300 -0.292 0.000 0.856 483 R HN 0.307 nan 8.270 nan 0.000 0.436 484 F N 1.098 120.969 119.950 -0.132 0.000 2.186 484 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 484 F C 2.295 178.054 175.800 -0.069 0.000 1.090 484 F CA 0.999 58.914 58.000 -0.142 0.000 1.307 484 F CB -0.893 37.965 39.000 -0.237 0.000 1.019 484 F HN 0.027 nan 8.300 nan 0.000 0.489 485 K N 0.056 120.525 120.400 0.115 0.000 2.063 485 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 485 K C 1.975 178.622 176.600 0.077 0.000 1.048 485 K CA 1.894 58.233 56.287 0.088 0.000 0.928 485 K CB -0.261 32.269 32.500 0.049 0.000 0.713 485 K HN 0.164 nan 8.250 nan 0.000 0.442 486 T N 0.649 115.233 114.554 0.050 0.000 2.708 486 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 486 T C 1.827 176.562 174.700 0.060 0.000 1.037 486 T CA 1.401 63.528 62.100 0.045 0.000 1.146 486 T CB -0.305 68.575 68.868 0.018 0.000 0.865 486 T HN 0.432 nan 8.240 nan 0.000 0.435 487 A N 0.819 123.677 122.820 0.064 0.000 1.902 487 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 487 A C 2.576 180.193 177.584 0.055 0.000 1.181 487 A CA 1.314 53.378 52.037 0.044 0.000 0.623 487 A CB -0.950 18.071 19.000 0.035 0.000 0.818 487 A HN 0.362 nan 8.150 nan 0.000 0.443 488 V N -0.295 119.675 119.914 0.093 0.000 2.358 488 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 488 V C 2.739 178.947 176.094 0.190 0.000 1.047 488 V CA 2.433 64.825 62.300 0.153 0.000 1.035 488 V CB -1.221 30.728 31.823 0.210 0.000 0.658 488 V HN 0.607 nan 8.190 nan 0.000 0.452 489 T N -0.322 114.319 114.554 0.145 0.000 2.708 489 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 489 T C 1.945 176.730 174.700 0.141 0.000 1.037 489 T CA 1.591 63.773 62.100 0.137 0.000 1.146 489 T CB -0.215 68.711 68.868 0.097 0.000 0.865 489 T HN 0.459 nan 8.240 nan 0.000 0.435 490 K N 0.528 121.000 120.400 0.118 0.000 2.057 490 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 490 K C 2.635 179.337 176.600 0.169 0.000 1.049 490 K CA 1.197 57.562 56.287 0.130 0.000 0.931 490 K CB -0.477 32.078 32.500 0.093 0.000 0.714 490 K HN 0.373 nan 8.250 nan 0.000 0.440 491 G N 0.439 109.316 108.800 0.128 0.000 2.422 491 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 491 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 491 G C 1.466 176.507 174.900 0.234 0.000 1.146 491 G CA 1.252 46.421 45.100 0.115 0.000 0.769 491 G HN 0.215 nan 8.290 nan 0.000 0.547 492 T N 0.464 115.189 114.554 0.285 0.000 2.708 492 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 492 T C 1.998 176.852 174.700 0.257 0.000 1.037 492 T CA 1.594 63.899 62.100 0.342 0.000 1.146 492 T CB -0.309 68.744 68.868 0.308 0.000 0.865 492 T HN 0.406 nan 8.240 nan 0.000 0.435 493 D N -0.218 120.311 120.400 0.216 0.000 2.104 493 D HA -0.166 4.473 4.640 -0.000 0.000 0.194 493 D C 1.814 178.237 176.300 0.204 0.000 0.994 493 D CA 1.089 55.193 54.000 0.174 0.000 0.830 493 D CB -0.244 40.649 40.800 0.156 0.000 0.959 493 D HN 0.450 nan 8.370 nan 0.000 0.452 494 Y N 0.718 121.143 120.300 0.208 0.000 2.081 494 Y HA -0.208 4.343 4.550 0.000 0.000 0.280 494 Y C 2.111 178.196 175.900 0.308 0.000 1.163 494 Y CA 1.754 60.034 58.100 0.300 0.000 1.135 494 Y CB -0.347 38.236 38.460 0.205 0.000 0.970 494 Y HN 0.065 nan 8.280 nan 0.000 0.498 495 I N -0.330 120.471 120.570 0.385 0.000 2.208 495 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 495 I C 2.301 178.644 176.117 0.375 0.000 1.097 495 I CA 1.456 62.960 61.300 0.341 0.000 1.363 495 I CB -0.431 37.682 38.000 0.188 0.000 1.051 495 I HN 0.286 nan 8.210 nan 0.000 0.413 496 L N 0.187 121.551 121.223 0.235 0.000 2.056 496 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 496 L C 2.471 179.348 176.870 0.013 0.000 1.078 496 L CA 1.446 56.381 54.840 0.158 0.000 0.749 496 L CB -0.508 41.611 42.059 0.100 0.000 0.901 496 L HN 0.157 nan 8.230 nan 0.000 0.433 497 K N -0.103 120.229 120.400 -0.113 0.000 2.217 497 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 497 K C 2.081 178.499 176.600 -0.304 0.000 1.051 497 K CA 1.113 57.186 56.287 -0.356 0.000 0.952 497 K CB -0.090 31.947 32.500 -0.772 0.000 0.736 497 K HN 0.266 nan 8.250 nan 0.000 0.453 498 A N 0.985 123.714 122.820 -0.152 0.000 2.072 498 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 498 A C 0.992 178.555 177.584 -0.034 0.000 1.156 498 A CA 0.076 52.077 52.037 -0.059 0.000 0.701 498 A CB -0.140 18.752 19.000 -0.180 0.000 0.816 498 A HN 0.289 nan 8.150 nan 0.000 0.458 499 Q N 0.227 119.968 119.800 -0.099 0.000 2.263 499 Q HA -0.039 4.301 4.340 -0.000 0.000 0.289 499 Q C -0.520 175.285 176.000 -0.326 0.000 1.061 499 Q CA -0.322 55.115 55.803 -0.609 0.000 0.927 499 Q CB 0.248 28.678 28.738 -0.513 0.000 1.154 499 Q HN 0.641 nan 8.270 nan 0.000 0.378 500 W N 5.557 126.532 121.300 -0.542 0.000 2.266 500 W HA 0.206 4.866 4.660 0.000 0.000 0.317 500 W C -0.997 175.356 176.519 -0.277 0.000 1.310 500 W CA -0.547 56.620 57.345 -0.296 0.000 1.207 500 W CB 0.651 29.959 29.460 -0.253 0.000 1.199 500 W HN 0.570 nan 8.180 nan 0.000 0.544 501 K N 4.993 124.844 120.400 -0.914 0.000 2.264 501 K HA 0.074 4.394 4.320 -0.000 0.000 0.277 501 K C -0.110 175.905 176.600 -0.976 0.000 1.067 501 K CA -0.281 55.568 56.287 -0.730 0.000 0.900 501 K CB 1.418 33.599 32.500 -0.532 0.000 1.124 501 K HN 0.383 nan 8.250 nan 0.000 0.469 502 Q N 3.975 123.486 119.800 -0.482 0.000 2.421 502 Q HA 0.061 4.401 4.340 -0.000 0.000 0.242 502 Q C -0.739 175.196 176.000 -0.108 0.000 1.024 502 Q CA -0.199 55.516 55.803 -0.145 0.000 0.891 502 Q CB 0.227 29.045 28.738 0.132 0.000 1.222 502 Q HN 0.527 nan 8.270 nan 0.000 0.483 503 N N 3.509 122.134 118.700 -0.124 0.000 2.714 503 N HA -0.250 4.490 4.740 -0.000 0.000 0.252 503 N C 0.491 175.938 175.510 -0.105 0.000 1.014 503 N CA 1.326 54.325 53.050 -0.086 0.000 0.735 503 N CB -1.323 37.151 38.487 -0.022 0.000 0.924 503 N HN 1.048 nan 8.380 nan 0.000 0.540 504 G N -2.981 105.719 108.800 -0.167 0.000 2.195 504 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 504 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 504 G C -0.043 174.773 174.900 -0.140 0.000 0.984 504 G CA 0.253 45.265 45.100 -0.148 0.000 0.633 504 G HN 0.475 nan 8.290 nan 0.000 0.525 505 V N 1.757 121.590 119.914 -0.135 0.000 2.398 505 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 505 V C 0.544 176.554 176.094 -0.141 0.000 1.026 505 V CA -0.938 61.302 62.300 -0.101 0.000 0.868 505 V CB 1.642 33.440 31.823 -0.042 0.000 0.982 505 V HN 0.354 nan 8.190 nan 0.000 0.443 506 L N 6.069 127.208 121.223 -0.140 0.000 2.455 506 L HA 0.381 4.721 4.340 -0.000 0.000 0.272 506 L C 0.980 177.741 176.870 -0.182 0.000 1.174 506 L CA 1.253 55.981 54.840 -0.188 0.000 0.869 506 L CB 1.119 43.084 42.059 -0.157 0.000 1.130 506 L HN 1.039 nan 8.230 nan 0.000 0.474 507 T N 1.873 116.242 114.554 -0.307 0.000 1.812 507 T HA 0.667 5.016 4.350 -0.000 0.000 0.173 507 T C 0.442 174.696 174.700 -0.745 0.000 0.710 507 T CA 0.488 62.320 62.100 -0.447 0.000 1.065 507 T CB -0.050 68.517 68.868 -0.501 0.000 3.214 507 T HN 0.509 nan 8.240 nan 0.000 0.403 508 V N -3.474 115.834 119.914 -1.010 0.000 4.306 508 V HA 0.726 4.846 4.120 -0.000 0.000 0.303 508 V C -1.318 174.130 176.094 -1.075 0.000 1.454 508 V CA -1.518 60.081 62.300 -1.169 0.000 0.910 508 V CB 1.010 32.303 31.823 -0.883 0.000 1.241 508 V HN 0.831 nan 8.190 nan 0.000 0.466 509 W N -1.272 119.882 121.300 -0.244 0.000 2.962 509 W HA 0.665 5.325 4.660 -0.000 0.000 0.341 509 W C -0.417 176.136 176.519 0.057 0.000 1.155 509 W CA -0.842 56.493 57.345 -0.016 0.000 1.165 509 W CB 1.795 31.075 29.460 -0.300 0.000 1.435 509 W HN 0.882 nan 8.180 nan 0.000 0.546 510 C N 1.314 120.924 119.300 0.517 0.000 2.580 510 C HA 0.441 4.901 4.460 -0.000 0.000 0.371 510 C C 1.827 177.052 174.990 0.392 0.000 1.308 510 C CA 0.567 59.709 59.018 0.207 0.000 2.428 510 C CB 0.444 28.064 27.740 -0.201 0.000 2.529 510 C HN 0.832 nan 8.230 nan 0.000 0.657 511 A N 2.097 125.068 122.820 0.252 0.000 2.070 511 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 511 A C 0.725 178.510 177.584 0.334 0.000 1.159 511 A CA 1.604 53.804 52.037 0.272 0.000 0.656 511 A CB -0.200 18.895 19.000 0.158 0.000 0.800 511 A HN 0.944 nan 8.150 nan 0.000 0.453 512 Q N -0.789 119.177 119.800 0.277 0.000 2.377 512 Q HA 0.481 4.821 4.340 -0.000 0.000 0.279 512 Q C -1.695 174.378 176.000 0.123 0.000 1.049 512 Q CA -0.514 55.423 55.803 0.224 0.000 0.825 512 Q CB 1.135 29.982 28.738 0.181 0.000 1.401 512 Q HN 0.532 nan 8.270 nan 0.000 0.404 513 H N 0.070 119.189 119.070 0.082 0.000 2.865 513 H HA 0.520 5.076 4.556 -0.000 0.000 0.372 513 H C -0.217 175.078 175.328 -0.056 0.000 1.173 513 H CA -0.682 55.416 56.048 0.084 0.000 1.147 513 H CB 2.364 32.348 29.762 0.369 0.000 1.805 513 H HN 0.911 nan 8.280 nan 0.000 0.553 514 G N 0.076 108.894 108.800 0.030 0.000 2.365 514 G HA2 0.233 4.192 3.960 -0.000 0.000 0.249 514 G HA3 0.233 4.192 3.960 -0.000 0.000 0.249 514 G C 0.935 175.818 174.900 -0.028 0.000 1.288 514 G CA 0.314 45.395 45.100 -0.032 0.000 0.887 514 G HN 0.727 nan 8.290 nan 0.000 0.524 515 A N 2.603 125.305 122.820 -0.197 0.000 1.972 515 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 515 A C 2.160 179.446 177.584 -0.496 0.000 1.169 515 A CA 1.111 52.800 52.037 -0.580 0.000 0.635 515 A CB -0.110 18.034 19.000 -1.426 0.000 0.810 515 A HN 0.612 nan 8.150 nan 0.000 0.446 516 L N -1.124 119.890 121.223 -0.349 0.000 2.425 516 L HA 0.069 4.409 4.340 -0.000 0.000 0.215 516 L C 1.582 178.295 176.870 -0.262 0.000 1.065 516 L CA 0.970 55.647 54.840 -0.271 0.000 0.842 516 L CB -0.197 41.793 42.059 -0.116 0.000 1.033 516 L HN 0.514 nan 8.230 nan 0.000 0.474 517 D N -2.133 118.178 120.400 -0.149 0.000 2.379 517 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 517 D C 0.665 177.084 176.300 0.199 0.000 1.065 517 D CA -0.252 53.771 54.000 0.040 0.000 0.848 517 D CB 0.030 40.872 40.800 0.069 0.000 0.949 517 D HN 0.238 nan 8.370 nan 0.000 0.509 518 Y N -0.525 119.856 120.300 0.136 0.000 4.916 518 Y HA -0.302 4.248 4.550 0.000 0.000 0.247 518 Y C 0.185 176.276 175.900 0.317 0.000 0.962 518 Y CA 0.852 59.038 58.100 0.142 0.000 1.933 518 Y CB -2.403 36.041 38.460 -0.027 0.000 1.451 518 Y HN 0.160 nan 8.280 nan 0.000 0.539 519 Q N 1.881 121.877 119.800 0.326 0.000 2.340 519 Q HA 0.274 4.614 4.340 -0.000 0.000 0.249 519 Q C -2.244 173.777 176.000 0.034 0.000 0.957 519 Q CA -1.932 54.018 55.803 0.244 0.000 0.882 519 Q CB 0.470 29.282 28.738 0.124 0.000 1.235 519 Q HN -0.033 nan 8.270 nan 0.000 0.439 520 P HA -0.048 nan 4.420 nan 0.000 0.266 520 P C -0.893 176.220 177.300 -0.312 0.000 1.195 520 P CA 0.464 63.251 63.100 -0.522 0.000 0.768 520 P CB 0.604 31.995 31.700 -0.516 0.000 0.838 521 K N 2.185 122.393 120.400 -0.320 0.000 2.444 521 K HA 0.435 4.754 4.320 -0.000 0.000 0.252 521 K C -0.005 176.511 176.600 -0.140 0.000 0.993 521 K CA -0.915 55.214 56.287 -0.262 0.000 0.847 521 K CB 1.913 34.065 32.500 -0.581 0.000 1.340 521 K HN 0.308 nan 8.250 nan 0.000 0.446 522 K N 0.324 120.680 120.400 -0.075 0.000 2.107 522 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 522 K C 0.349 176.916 176.600 -0.055 0.000 1.012 522 K CA -0.375 55.872 56.287 -0.067 0.000 0.920 522 K CB 1.104 33.564 32.500 -0.068 0.000 1.033 522 K HN 0.681 nan 8.250 nan 0.000 0.478 523 A N 1.654 124.327 122.820 -0.246 0.000 2.834 523 A HA 0.298 4.618 4.320 -0.000 0.000 0.205 523 A C 0.010 177.074 177.584 -0.866 0.000 1.761 523 A CA -0.341 51.282 52.037 -0.690 0.000 1.709 523 A CB -0.126 18.451 19.000 -0.704 0.000 1.488 523 A HN 0.616 nan 8.150 nan 0.000 0.457 524 R N -0.931 119.002 120.500 -0.944 0.000 2.822 524 R HA 0.408 4.748 4.340 -0.000 0.000 0.277 524 R C 1.387 177.299 176.300 -0.646 0.000 1.102 524 R CA 0.261 55.922 56.100 -0.733 0.000 1.207 524 R CB 0.132 29.927 30.300 -0.841 0.000 1.139 524 R HN 0.626 nan 8.270 nan 0.000 0.557 525 A N 0.894 123.400 122.820 -0.523 0.000 1.940 525 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 525 A C 1.452 178.899 177.584 -0.228 0.000 1.176 525 A CA 1.574 53.459 52.037 -0.252 0.000 0.631 525 A CB -0.668 18.303 19.000 -0.048 0.000 0.814 525 A HN 0.803 nan 8.150 nan 0.000 0.446 526 Y N -1.140 119.097 120.300 -0.105 0.000 2.493 526 Y HA 0.552 5.102 4.550 -0.000 0.000 0.275 526 Y C -0.021 175.737 175.900 -0.236 0.000 1.183 526 Y CA -0.485 57.563 58.100 -0.088 0.000 1.258 526 Y CB -0.461 37.989 38.460 -0.016 0.000 1.108 526 Y HN 0.244 nan 8.280 nan 0.000 0.521 527 E N 2.206 122.159 120.200 -0.413 0.000 2.256 527 E HA 0.391 4.741 4.350 -0.000 0.000 0.243 527 E C -0.809 175.659 176.600 -0.220 0.000 0.925 527 E CA -0.231 55.986 56.400 -0.306 0.000 0.748 527 E CB 0.982 30.551 29.700 -0.218 0.000 1.206 527 E HN 0.358 nan 8.360 nan 0.000 0.428 528 L N 1.405 122.493 121.223 -0.226 0.000 2.416 528 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 528 L C 0.391 177.282 176.870 0.035 0.000 1.065 528 L CA -1.151 53.650 54.840 -0.065 0.000 0.798 528 L CB 0.723 42.780 42.059 -0.004 0.000 1.267 528 L HN 0.332 nan 8.230 nan 0.000 0.467 529 E N 0.925 121.116 120.200 -0.016 0.000 2.415 529 E HA 0.295 4.645 4.350 -0.000 0.000 0.263 529 E C -0.602 176.022 176.600 0.041 0.000 0.995 529 E CA 0.151 56.514 56.400 -0.061 0.000 0.915 529 E CB 0.496 30.107 29.700 -0.149 0.000 0.951 529 E HN 0.607 nan 8.360 nan 0.000 0.449 530 S N 1.339 117.036 115.700 -0.004 0.000 2.645 530 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 530 S C -1.093 173.496 174.600 -0.018 0.000 1.110 530 S CA -1.139 57.143 58.200 0.137 0.000 0.823 530 S CB 0.243 63.686 63.200 0.405 0.000 1.091 530 S HN 0.302 nan 8.310 nan 0.000 0.466 531 L N 1.970 123.212 121.223 0.031 0.000 2.305 531 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 531 L C 0.487 177.438 176.870 0.135 0.000 1.085 531 L CA -0.469 54.347 54.840 -0.039 0.000 0.813 531 L CB 1.501 43.447 42.059 -0.188 0.000 1.157 531 L HN 0.815 nan 8.230 nan 0.000 0.436 532 S N 1.624 117.354 115.700 0.049 0.000 2.411 532 S HA 0.307 4.777 4.470 -0.000 0.000 0.294 532 S C 1.130 175.808 174.600 0.132 0.000 1.115 532 S CA -0.350 57.875 58.200 0.041 0.000 1.071 532 S CB 1.208 64.414 63.200 0.009 0.000 0.967 532 S HN 0.793 nan 8.310 nan 0.000 0.488 533 G N 3.202 112.170 108.800 0.281 0.000 2.422 533 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 533 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 533 G C 1.554 176.486 174.900 0.052 0.000 1.140 533 G CA 0.928 46.330 45.100 0.503 0.000 0.775 533 G HN 0.822 nan 8.290 nan 0.000 0.545 534 S N 0.566 115.924 115.700 -0.571 0.000 2.371 534 S HA 0.026 4.496 4.470 -0.000 0.000 0.221 534 S C 1.845 176.230 174.600 -0.359 0.000 1.036 534 S CA 1.045 58.678 58.200 -0.945 0.000 0.965 534 S CB -0.071 62.530 63.200 -0.998 0.000 0.845 534 S HN 0.266 nan 8.310 nan 0.000 0.475 535 E N 1.595 121.677 120.200 -0.196 0.000 2.385 535 E HA 0.226 4.576 4.350 -0.000 0.000 0.194 535 E C 1.850 178.419 176.600 -0.051 0.000 1.013 535 E CA 0.355 56.681 56.400 -0.123 0.000 0.866 535 E CB -0.323 29.346 29.700 -0.051 0.000 0.832 535 E HN 0.495 nan 8.360 nan 0.000 0.500 536 S N 0.721 116.492 115.700 0.119 0.000 2.453 536 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 536 S C 2.153 176.915 174.600 0.270 0.000 1.005 536 S CA 0.363 58.731 58.200 0.279 0.000 0.949 536 S CB 0.005 63.471 63.200 0.443 0.000 0.774 536 S HN 0.048 nan 8.310 nan 0.000 0.510 537 V N 1.709 121.699 119.914 0.126 0.000 2.255 537 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 537 V C 2.647 178.718 176.094 -0.038 0.000 1.051 537 V CA 2.109 64.347 62.300 -0.104 0.000 1.018 537 V CB -1.435 30.256 31.823 -0.220 0.000 0.641 537 V HN 0.573 nan 8.190 nan 0.000 0.445 538 G N -0.534 108.226 108.800 -0.066 0.000 2.422 538 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 538 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 538 G C 1.637 176.536 174.900 -0.002 0.000 1.140 538 G CA 1.100 46.195 45.100 -0.008 0.000 0.775 538 G HN 0.382 nan 8.290 nan 0.000 0.545 539 V N 0.980 120.788 119.914 -0.178 0.000 2.295 539 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 539 V C 2.905 178.897 176.094 -0.170 0.000 1.049 539 V CA 1.450 63.528 62.300 -0.370 0.000 1.024 539 V CB -0.484 30.668 31.823 -1.118 0.000 0.648 539 V HN 0.341 nan 8.190 nan 0.000 0.447 540 L N 0.148 121.345 121.223 -0.043 0.000 2.042 540 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 540 L C 2.748 179.693 176.870 0.125 0.000 1.076 540 L CA 1.635 56.549 54.840 0.124 0.000 0.749 540 L CB -0.835 41.366 42.059 0.236 0.000 0.893 540 L HN 0.365 nan 8.230 nan 0.000 0.432 541 A N -0.047 122.841 122.820 0.113 0.000 1.877 541 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 541 A C 2.182 179.840 177.584 0.123 0.000 1.186 541 A CA 1.702 53.807 52.037 0.113 0.000 0.620 541 A CB -0.868 18.179 19.000 0.078 0.000 0.822 541 A HN 0.423 nan 8.150 nan 0.000 0.443 542 F N 0.756 120.742 119.950 0.060 0.000 2.095 542 F HA -0.160 4.368 4.527 0.000 0.000 0.298 542 F C 1.853 177.698 175.800 0.075 0.000 1.104 542 F CA 1.768 59.809 58.000 0.069 0.000 1.232 542 F CB -0.461 38.565 39.000 0.044 0.000 0.987 542 F HN 0.138 nan 8.300 nan 0.000 0.475 543 L N -0.235 120.828 121.223 -0.268 0.000 2.127 543 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 543 L C 2.462 179.221 176.870 -0.185 0.000 1.089 543 L CA 1.536 56.205 54.840 -0.286 0.000 0.757 543 L CB -0.621 41.444 42.059 0.010 0.000 0.899 543 L HN 0.259 nan 8.230 nan 0.000 0.434 544 M N -0.849 118.721 119.600 -0.050 0.000 2.557 544 M HA -0.095 4.385 4.480 -0.000 0.000 0.259 544 M C 2.054 178.345 176.300 -0.015 0.000 1.086 544 M CA 1.477 56.791 55.300 0.023 0.000 1.096 544 M CB -0.347 32.356 32.600 0.171 0.000 1.424 544 M HN 0.371 nan 8.290 nan 0.000 0.488 545 T N -2.900 111.590 114.554 -0.107 0.000 3.088 545 T HA 0.068 4.418 4.350 -0.000 0.000 0.259 545 T C 0.930 175.557 174.700 -0.121 0.000 1.122 545 T CA 0.095 62.154 62.100 -0.068 0.000 1.095 545 T CB 0.141 69.015 68.868 0.010 0.000 0.930 545 T HN 0.150 nan 8.240 nan 0.000 0.508 546 Q N 1.987 121.664 119.800 -0.206 0.000 2.260 546 Q HA 0.398 4.738 4.340 -0.000 0.000 0.238 546 Q C -2.702 173.264 176.000 -0.056 0.000 0.948 546 Q CA -2.844 52.871 55.803 -0.147 0.000 0.895 546 Q CB 0.570 29.184 28.738 -0.206 0.000 1.218 546 Q HN 0.170 nan 8.270 nan 0.000 0.470 547 P HA -0.061 nan 4.420 nan 0.000 0.261 547 P C -0.478 176.832 177.300 0.017 0.000 1.183 547 P CA 0.363 63.464 63.100 0.001 0.000 0.761 547 P CB 0.339 32.045 31.700 0.010 0.000 0.785 548 Q N 2.259 122.080 119.800 0.035 0.000 2.837 548 Q HA 0.077 4.417 4.340 -0.000 0.000 0.235 548 Q C 0.707 176.742 176.000 0.059 0.000 1.348 548 Q CA 0.182 56.029 55.803 0.072 0.000 0.990 548 Q CB -0.630 28.186 28.738 0.130 0.000 1.570 548 Q HN 0.499 nan 8.270 nan 0.000 0.575 549 T N -2.842 111.739 114.554 0.045 0.000 2.734 549 T HA 0.256 4.606 4.350 -0.000 0.000 0.314 549 T C 1.542 176.260 174.700 0.030 0.000 1.057 549 T CA 0.018 62.138 62.100 0.034 0.000 1.047 549 T CB 0.948 69.835 68.868 0.031 0.000 0.991 549 T HN 0.398 nan 8.240 nan 0.000 0.540 550 A N 0.253 123.083 122.820 0.017 0.000 1.892 550 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 550 A C 2.350 179.935 177.584 0.001 0.000 1.188 550 A CA 2.207 54.247 52.037 0.004 0.000 0.631 550 A CB -1.267 17.732 19.000 -0.002 0.000 0.822 550 A HN 1.043 nan 8.150 nan 0.000 0.447 551 E N -0.560 119.646 120.200 0.009 0.000 2.072 551 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 551 E C 1.914 178.532 176.600 0.030 0.000 0.985 551 E CA 1.099 57.506 56.400 0.011 0.000 0.801 551 E CB -0.181 29.527 29.700 0.014 0.000 0.750 551 E HN 0.691 nan 8.360 nan 0.000 0.452 552 I N 0.883 121.481 120.570 0.047 0.000 2.252 552 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 552 I C 2.616 178.783 176.117 0.083 0.000 1.102 552 I CA 1.153 62.498 61.300 0.075 0.000 1.385 552 I CB -0.270 37.772 38.000 0.071 0.000 1.064 552 I HN 0.223 nan 8.210 nan 0.000 0.414 553 E N 1.002 121.235 120.200 0.055 0.000 2.085 553 E HA -0.331 4.019 4.350 -0.000 0.000 0.194 553 E C 2.219 178.757 176.600 -0.103 0.000 0.994 553 E CA 1.545 57.935 56.400 -0.015 0.000 0.801 553 E CB -0.096 29.572 29.700 -0.052 0.000 0.743 553 E HN 0.467 nan 8.360 nan 0.000 0.453 554 Q N 0.010 119.775 119.800 -0.059 0.000 2.096 554 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 554 Q C 2.082 178.071 176.000 -0.019 0.000 0.982 554 Q CA 1.681 57.450 55.803 -0.057 0.000 0.850 554 Q CB -0.241 28.473 28.738 -0.040 0.000 0.901 554 Q HN 0.361 nan 8.270 nan 0.000 0.422 555 A N -0.042 122.796 122.820 0.030 0.000 1.877 555 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 555 A C 2.213 179.882 177.584 0.143 0.000 1.186 555 A CA 1.645 53.731 52.037 0.082 0.000 0.620 555 A CB -0.774 18.317 19.000 0.152 0.000 0.822 555 A HN 0.315 nan 8.150 nan 0.000 0.443 556 V N -0.105 119.907 119.914 0.164 0.000 2.307 556 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 556 V C 2.619 178.820 176.094 0.178 0.000 1.045 556 V CA 2.186 64.629 62.300 0.239 0.000 1.024 556 V CB -0.830 31.194 31.823 0.335 0.000 0.651 556 V HN 0.514 nan 8.190 nan 0.000 0.449 557 R N 0.105 120.612 120.500 0.012 0.000 2.105 557 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 557 R C 2.400 178.735 176.300 0.059 0.000 1.135 557 R CA 1.492 57.571 56.100 -0.034 0.000 0.967 557 R CB -0.560 29.625 30.300 -0.192 0.000 0.861 557 R HN 0.551 nan 8.270 nan 0.000 0.442 558 A N 0.508 123.358 122.820 0.049 0.000 1.898 558 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 558 A C 2.367 180.028 177.584 0.129 0.000 1.181 558 A CA 1.629 53.700 52.037 0.056 0.000 0.620 558 A CB -0.969 18.025 19.000 -0.010 0.000 0.819 558 A HN 0.458 nan 8.150 nan 0.000 0.442 559 G N -0.623 108.273 108.800 0.160 0.000 2.402 559 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 559 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 559 G C 1.487 176.681 174.900 0.489 0.000 1.162 559 G CA 1.194 46.456 45.100 0.270 0.000 0.777 559 G HN 0.300 nan 8.290 nan 0.000 0.539 560 V N 1.501 121.656 119.914 0.401 0.000 2.358 560 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 560 V C 3.310 179.631 176.094 0.378 0.000 1.047 560 V CA 1.896 64.440 62.300 0.406 0.000 1.035 560 V CB -0.723 31.274 31.823 0.290 0.000 0.658 560 V HN 0.464 nan 8.190 nan 0.000 0.452 561 A N -0.937 122.050 122.820 0.279 0.000 1.933 561 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 561 A C 1.955 179.687 177.584 0.248 0.000 1.175 561 A CA 1.982 54.151 52.037 0.221 0.000 0.628 561 A CB -0.901 18.185 19.000 0.144 0.000 0.814 561 A HN 0.751 nan 8.150 nan 0.000 0.444 562 W N -0.404 120.945 121.300 0.082 0.000 2.355 562 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 562 W C 1.683 178.229 176.519 0.045 0.000 1.206 562 W CA 1.912 59.247 57.345 -0.017 0.000 1.284 562 W CB -0.428 28.953 29.460 -0.132 0.000 1.145 562 W HN 0.281 nan 8.180 nan 0.000 0.502 563 F N 0.616 120.767 119.950 0.334 0.000 2.171 563 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 563 F C 2.041 178.104 175.800 0.439 0.000 1.090 563 F CA 1.918 60.084 58.000 0.276 0.000 1.293 563 F CB -1.013 38.138 39.000 0.252 0.000 1.013 563 F HN -0.110 nan 8.300 nan 0.000 0.486 564 N N -0.424 118.577 118.700 0.502 0.000 2.314 564 N HA -0.014 4.726 4.740 -0.000 0.000 0.200 564 N C -0.122 175.599 175.510 0.353 0.000 1.135 564 N CA 0.000 53.353 53.050 0.504 0.000 0.835 564 N CB 0.048 38.749 38.487 0.356 0.000 0.989 564 N HN -0.034 nan 8.380 nan 0.000 0.478 565 S N -0.092 115.628 115.700 0.033 0.000 2.508 565 S HA 0.388 4.858 4.470 -0.000 0.000 0.284 565 S C -1.796 172.323 174.600 -0.803 0.000 1.192 565 S CA -1.711 56.343 58.200 -0.244 0.000 1.070 565 S CB 1.056 64.106 63.200 -0.250 0.000 1.004 565 S HN 0.084 nan 8.310 nan 0.000 0.493 566 P HA -0.033 nan 4.420 nan 0.000 0.233 566 P C 0.843 177.803 177.300 -0.568 0.000 1.167 566 P CA 0.494 62.990 63.100 -1.007 0.000 0.770 566 P CB -0.157 31.316 31.700 -0.378 0.000 0.837 567 R N -1.369 118.885 120.500 -0.410 0.000 2.313 567 R HA 0.148 4.488 4.340 -0.000 0.000 0.199 567 R C 0.803 176.917 176.300 -0.310 0.000 0.958 567 R CA 0.861 56.803 56.100 -0.263 0.000 1.047 567 R CB -0.945 29.255 30.300 -0.166 0.000 0.955 567 R HN -0.009 nan 8.270 nan 0.000 0.481 568 T N 0.086 114.328 114.554 -0.520 0.000 3.151 568 T HA 0.076 4.426 4.350 -0.000 0.000 0.239 568 T C -0.055 174.474 174.700 -0.286 0.000 0.979 568 T CA 0.186 61.913 62.100 -0.622 0.000 1.194 568 T CB -0.239 67.916 68.868 -1.188 0.000 0.982 568 T HN 0.339 nan 8.240 nan 0.000 0.428 569 Y N 1.596 121.689 120.300 -0.346 0.000 2.314 569 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 569 Y C -0.364 175.370 175.900 -0.276 0.000 1.266 569 Y CA -2.334 55.406 58.100 -0.600 0.000 1.391 569 Y CB 0.107 37.964 38.460 -1.005 0.000 1.306 569 Y HN 0.022 nan 8.280 nan 0.000 0.558 570 L N 2.926 124.138 121.223 -0.019 0.000 2.277 570 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 570 L C -0.442 176.509 176.870 0.135 0.000 1.028 570 L CA -0.570 54.313 54.840 0.071 0.000 0.835 570 L CB 0.571 42.625 42.059 -0.009 0.000 1.215 570 L HN 0.866 nan 8.230 nan 0.000 0.425 571 E N 3.800 124.143 120.200 0.239 0.000 2.283 571 E HA 0.512 4.862 4.350 -0.000 0.000 0.278 571 E C 0.859 177.578 176.600 0.200 0.000 1.027 571 E CA 0.447 56.947 56.400 0.167 0.000 0.843 571 E CB 0.697 30.521 29.700 0.207 0.000 1.062 571 E HN 0.919 nan 8.360 nan 0.000 0.401 572 G N 2.876 111.701 108.800 0.041 0.000 2.141 572 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 572 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 572 G C -0.805 173.843 174.900 -0.419 0.000 0.984 572 G CA 0.256 45.269 45.100 -0.144 0.000 0.660 572 G HN 0.455 nan 8.290 nan 0.000 0.525 573 Y N -1.087 119.187 120.300 -0.044 0.000 2.609 573 Y HA 0.806 5.356 4.550 -0.000 0.000 0.342 573 Y C 0.374 176.244 175.900 -0.050 0.000 1.058 573 Y CA -0.278 57.800 58.100 -0.037 0.000 1.055 573 Y CB 2.234 40.678 38.460 -0.026 0.000 1.292 573 Y HN 0.186 nan 8.280 nan 0.000 0.476 574 T N 0.040 114.669 114.554 0.125 0.000 2.864 574 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 574 T C -2.234 172.533 174.700 0.112 0.000 1.166 574 T CA -0.573 61.579 62.100 0.086 0.000 1.007 574 T CB 0.780 69.674 68.868 0.043 0.000 1.219 574 T HN 0.459 nan 8.240 nan 0.000 0.506 575 Y N 2.536 122.833 120.300 -0.005 0.000 2.353 575 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 575 Y C -0.329 175.578 175.900 0.013 0.000 0.972 575 Y CA -0.546 57.556 58.100 0.004 0.000 1.157 575 Y CB 0.814 39.258 38.460 -0.027 0.000 1.157 575 Y HN 0.460 nan 8.280 nan 0.000 0.495 576 D N 3.517 123.788 120.400 -0.215 0.000 2.446 576 D HA 0.094 4.734 4.640 -0.000 0.000 0.251 576 D C 0.718 176.918 176.300 -0.166 0.000 1.137 576 D CA -0.027 53.913 54.000 -0.099 0.000 0.890 576 D CB 1.200 41.957 40.800 -0.072 0.000 1.071 576 D HN 0.655 nan 8.370 nan 0.000 0.528 577 S N 1.612 117.311 115.700 -0.003 0.000 2.442 577 S HA -0.204 4.266 4.470 -0.000 0.000 0.236 577 S C 1.867 176.474 174.600 0.013 0.000 1.007 577 S CA 1.268 59.499 58.200 0.053 0.000 0.965 577 S CB -0.282 63.033 63.200 0.192 0.000 0.773 577 S HN 0.372 nan 8.310 nan 0.000 0.504 578 S N 1.619 117.320 115.700 0.001 0.000 2.469 578 S HA 0.115 4.585 4.470 -0.000 0.000 0.238 578 S C 1.434 176.023 174.600 -0.019 0.000 0.998 578 S CA 0.648 58.847 58.200 -0.000 0.000 0.957 578 S CB -0.698 62.502 63.200 0.001 0.000 0.764 578 S HN 0.627 nan 8.310 nan 0.000 0.514 579 L N 0.494 121.686 121.223 -0.051 0.000 2.769 579 L HA 0.451 4.791 4.340 -0.000 0.000 0.240 579 L C 2.374 179.202 176.870 -0.071 0.000 1.163 579 L CA 0.336 55.141 54.840 -0.059 0.000 0.962 579 L CB -0.275 41.740 42.059 -0.074 0.000 1.258 579 L HN 0.370 nan 8.230 nan 0.000 0.513 580 A N 0.673 123.459 122.820 -0.057 0.000 2.121 580 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 580 A C 2.550 180.129 177.584 -0.008 0.000 1.154 580 A CA 1.379 53.396 52.037 -0.034 0.000 0.679 580 A CB -0.203 18.824 19.000 0.045 0.000 0.795 580 A HN 0.398 nan 8.150 nan 0.000 0.458 581 A N -0.248 122.570 122.820 -0.005 0.000 1.927 581 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 581 A C 2.366 179.941 177.584 -0.015 0.000 1.185 581 A CA 2.903 54.939 52.037 -0.001 0.000 0.639 581 A CB -0.855 18.144 19.000 -0.002 0.000 0.820 581 A HN 0.811 nan 8.150 nan 0.000 0.451 582 T N -5.654 108.884 114.554 -0.027 0.000 3.098 582 T HA 0.258 4.608 4.350 -0.000 0.000 0.246 582 T C 0.324 174.992 174.700 -0.052 0.000 0.983 582 T CA 0.554 62.633 62.100 -0.035 0.000 1.094 582 T CB 0.147 68.999 68.868 -0.027 0.000 1.035 582 T HN 0.317 nan 8.240 nan 0.000 0.456 583 N N 1.600 120.263 118.700 -0.062 0.000 2.697 583 N HA 0.317 5.057 4.740 -0.000 0.000 0.271 583 N C -2.859 172.577 175.510 -0.123 0.000 1.149 583 N CA -1.518 51.481 53.050 -0.085 0.000 0.939 583 N CB 2.320 40.775 38.487 -0.054 0.000 1.534 583 N HN -0.026 nan 8.380 nan 0.000 0.556 584 P HA 0.190 nan 4.420 nan 0.000 0.245 584 P C 0.131 177.189 177.300 -0.404 0.000 1.206 584 P CA 0.380 63.231 63.100 -0.416 0.000 0.781 584 P CB 0.560 31.766 31.700 -0.822 0.000 0.994 585 I N 1.988 122.448 120.570 -0.183 0.000 2.281 585 I HA 0.141 4.311 4.170 -0.000 0.000 0.293 585 I C 0.380 176.553 176.117 0.094 0.000 1.085 585 I CA -0.780 60.512 61.300 -0.013 0.000 1.257 585 I CB 1.054 39.096 38.000 0.070 0.000 1.430 585 I HN -0.217 nan 8.210 nan 0.000 0.489 586 V N 4.537 124.526 119.914 0.125 0.000 2.914 586 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 586 V C -2.801 173.350 176.094 0.095 0.000 1.084 586 V CA -2.841 59.531 62.300 0.120 0.000 0.963 586 V CB 1.663 33.492 31.823 0.011 0.000 1.025 586 V HN 0.323 nan 8.190 nan 0.000 0.432 587 P HA 0.356 nan 4.420 nan 0.000 0.268 587 P C -0.839 176.336 177.300 -0.209 0.000 1.205 587 P CA 0.089 62.966 63.100 -0.372 0.000 0.771 587 P CB 0.310 31.826 31.700 -0.305 0.000 0.858 588 R N 2.425 122.780 120.500 -0.242 0.000 2.605 588 R HA 0.544 4.884 4.340 -0.000 0.000 0.291 588 R C -1.034 175.182 176.300 -0.141 0.000 1.226 588 R CA -0.653 55.366 56.100 -0.135 0.000 0.981 588 R CB 0.918 31.174 30.300 -0.074 0.000 1.215 588 R HN 0.525 nan 8.270 nan 0.000 0.428 589 A N 2.113 124.863 122.820 -0.117 0.000 2.546 589 A HA 0.388 4.708 4.320 -0.000 0.000 0.243 589 A C 1.335 178.875 177.584 -0.073 0.000 1.063 589 A CA 1.139 53.118 52.037 -0.098 0.000 0.757 589 A CB -0.137 18.820 19.000 -0.072 0.000 0.991 589 A HN 1.365 nan 8.150 nan 0.000 0.503 590 G N 1.288 110.046 108.800 -0.070 0.000 2.153 590 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 590 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 590 G C 0.480 175.341 174.900 -0.065 0.000 0.994 590 G CA 0.835 45.901 45.100 -0.056 0.000 0.698 590 G HN 1.807 nan 8.290 nan 0.000 0.521 591 S N -0.727 114.928 115.700 -0.076 0.000 2.651 591 S HA 0.780 5.250 4.470 -0.000 0.000 0.291 591 S C 0.006 174.532 174.600 -0.123 0.000 1.141 591 S CA -0.354 57.802 58.200 -0.073 0.000 1.027 591 S CB 1.187 64.358 63.200 -0.048 0.000 1.043 591 S HN 0.381 nan 8.310 nan 0.000 0.530 592 K N 2.214 122.504 120.400 -0.183 0.000 2.378 592 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 592 K C -0.960 175.406 176.600 -0.389 0.000 0.931 592 K CA -0.474 55.571 56.287 -0.403 0.000 0.794 592 K CB 2.043 34.064 32.500 -0.799 0.000 1.181 592 K HN 0.640 nan 8.250 nan 0.000 0.425 593 M N 2.729 122.091 119.600 -0.396 0.000 2.528 593 M HA 0.455 4.935 4.480 -0.000 0.000 0.321 593 M C -1.566 174.485 176.300 -0.414 0.000 1.153 593 M CA -0.575 54.580 55.300 -0.241 0.000 0.951 593 M CB 1.338 33.866 32.600 -0.119 0.000 1.705 593 M HN 0.603 nan 8.290 nan 0.000 0.451 594 W N 2.649 123.928 121.300 -0.035 0.000 2.606 594 W HA 0.367 5.027 4.660 -0.000 0.000 0.332 594 W C -1.139 175.375 176.519 -0.007 0.000 1.052 594 W CA -0.618 56.822 57.345 0.159 0.000 1.223 594 W CB 1.097 30.806 29.460 0.414 0.000 1.383 594 W HN 0.571 nan 8.180 nan 0.000 0.524 595 Y N 0.973 121.439 120.300 0.277 0.000 2.301 595 Y HA 0.082 4.632 4.550 -0.000 0.000 0.328 595 Y C 1.776 177.770 175.900 0.158 0.000 1.242 595 Y CA 0.087 58.164 58.100 -0.038 0.000 1.323 595 Y CB 0.771 38.832 38.460 -0.665 0.000 1.266 595 Y HN 0.381 nan 8.280 nan 0.000 0.527 596 R N 0.846 121.454 120.500 0.180 0.000 2.115 596 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 596 R C -0.869 175.048 176.300 -0.639 0.000 1.111 596 R CA 1.084 57.031 56.100 -0.255 0.000 0.976 596 R CB 0.103 30.062 30.300 -0.569 0.000 0.870 596 R HN 0.504 nan 8.270 nan 0.000 0.445 597 F N -0.704 119.136 119.950 -0.183 0.000 2.518 597 F HA 0.378 4.905 4.527 -0.000 0.000 0.323 597 F C -1.045 174.359 175.800 -0.659 0.000 1.129 597 F CA -0.972 56.744 58.000 -0.474 0.000 0.920 597 F CB 1.505 39.879 39.000 -1.044 0.000 1.160 597 F HN -0.196 nan 8.300 nan 0.000 0.440 598 Y N 0.993 121.322 120.300 0.049 0.000 2.446 598 Y HA 0.234 4.784 4.550 -0.000 0.000 0.345 598 Y C 0.179 176.311 175.900 0.386 0.000 0.984 598 Y CA -1.182 57.037 58.100 0.198 0.000 1.058 598 Y CB 1.285 39.940 38.460 0.326 0.000 1.220 598 Y HN 0.530 nan 8.280 nan 0.000 0.455 599 D N 2.767 123.529 120.400 0.604 0.000 2.458 599 D HA -0.014 4.626 4.640 -0.000 0.000 0.243 599 D C 0.946 177.375 176.300 0.215 0.000 1.146 599 D CA 0.374 54.594 54.000 0.368 0.000 0.877 599 D CB 1.060 42.002 40.800 0.236 0.000 1.176 599 D HN 0.713 nan 8.370 nan 0.000 0.461 600 L N 3.855 125.096 121.223 0.030 0.000 2.079 600 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 600 L C 2.020 179.017 176.870 0.212 0.000 1.081 600 L CA 1.009 55.754 54.840 -0.159 0.000 0.752 600 L CB -0.307 41.407 42.059 -0.575 0.000 0.896 600 L HN 0.476 nan 8.230 nan 0.000 0.433 601 N N -1.556 117.264 118.700 0.200 0.000 2.482 601 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 601 N C 1.859 177.466 175.510 0.162 0.000 1.039 601 N CA 1.610 54.798 53.050 0.229 0.000 0.884 601 N CB 0.039 38.631 38.487 0.175 0.000 1.113 601 N HN 0.339 nan 8.380 nan 0.000 0.440 602 T N -2.314 112.320 114.554 0.132 0.000 3.057 602 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 602 T C 0.692 175.470 174.700 0.129 0.000 1.094 602 T CA 0.276 62.434 62.100 0.096 0.000 1.088 602 T CB 0.063 68.957 68.868 0.044 0.000 0.934 602 T HN 0.065 nan 8.240 nan 0.000 0.497 603 N N 0.472 119.298 118.700 0.211 0.000 2.782 603 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 603 N C -0.114 175.589 175.510 0.323 0.000 1.101 603 N CA 0.489 53.709 53.050 0.285 0.000 0.764 603 N CB -1.288 37.314 38.487 0.191 0.000 1.122 603 N HN 0.631 nan 8.380 nan 0.000 0.561 604 R N 0.107 120.749 120.500 0.237 0.000 2.308 604 R HA 0.478 4.818 4.340 -0.000 0.000 0.305 604 R C 0.748 177.076 176.300 0.047 0.000 1.053 604 R CA 0.188 56.357 56.100 0.116 0.000 0.957 604 R CB 0.445 30.758 30.300 0.021 0.000 1.022 604 R HN 0.217 nan 8.270 nan 0.000 0.461 605 G N 3.789 112.293 108.800 -0.494 0.000 2.432 605 G HA2 0.278 4.238 3.960 -0.000 0.000 0.239 605 G HA3 0.278 4.238 3.960 -0.000 0.000 0.239 605 G C -0.692 173.734 174.900 -0.790 0.000 1.291 605 G CA -0.245 44.087 45.100 -1.279 0.000 0.863 605 G HN 0.591 nan 8.290 nan 0.000 0.560 606 F N 0.208 119.646 119.950 -0.853 0.000 2.685 606 F HA 0.850 5.377 4.527 -0.000 0.000 0.315 606 F C -1.628 173.507 175.800 -1.109 0.000 1.126 606 F CA -2.340 55.063 58.000 -0.996 0.000 0.950 606 F CB 1.333 39.883 39.000 -0.750 0.000 1.360 606 F HN 0.332 nan 8.300 nan 0.000 0.469 607 F N 0.424 120.169 119.950 -0.342 0.000 2.611 607 F HA 0.821 5.347 4.527 -0.000 0.000 0.324 607 F C 0.280 175.514 175.800 -0.942 0.000 1.061 607 F CA -0.897 56.629 58.000 -0.791 0.000 0.954 607 F CB 1.778 40.058 39.000 -1.201 0.000 1.301 607 F HN 0.777 nan 8.300 nan 0.000 0.482 608 S N -0.676 114.650 115.700 -0.624 0.000 2.840 608 S HA 0.725 5.194 4.470 -0.000 0.000 0.307 608 S C -2.028 172.627 174.600 0.092 0.000 1.180 608 S CA -0.304 57.791 58.200 -0.175 0.000 0.846 608 S CB 1.915 65.152 63.200 0.062 0.000 1.233 608 S HN 0.738 nan 8.310 nan 0.000 0.548 609 D N -1.034 119.538 120.400 0.287 0.000 2.779 609 D HA 0.380 5.020 4.640 -0.000 0.000 0.331 609 D C 0.173 176.635 176.300 0.270 0.000 1.331 609 D CA -0.468 53.703 54.000 0.285 0.000 0.866 609 D CB 0.884 41.848 40.800 0.273 0.000 1.409 609 D HN 0.459 nan 8.370 nan 0.000 0.486 610 R N -0.015 120.611 120.500 0.210 0.000 2.237 610 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 610 R C 0.752 177.132 176.300 0.133 0.000 1.080 610 R CA 1.318 57.542 56.100 0.208 0.000 0.995 610 R CB -0.053 30.336 30.300 0.149 0.000 0.875 610 R HN 0.366 nan 8.270 nan 0.000 0.462 611 D N -0.730 119.733 120.400 0.106 0.000 2.349 611 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 611 D C 1.132 177.469 176.300 0.060 0.000 1.029 611 D CA 0.797 54.837 54.000 0.067 0.000 0.879 611 D CB -0.017 40.810 40.800 0.045 0.000 0.906 611 D HN 0.219 nan 8.370 nan 0.000 0.528 612 G N 0.479 109.327 108.800 0.079 0.000 2.155 612 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 612 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 612 G C 0.437 175.362 174.900 0.040 0.000 0.983 612 G CA 0.643 45.767 45.100 0.040 0.000 0.676 612 G HN 0.809 nan 8.290 nan 0.000 0.528 613 S N -0.994 114.763 115.700 0.095 0.000 2.608 613 S HA 0.620 5.090 4.470 -0.000 0.000 0.261 613 S C 0.055 174.724 174.600 0.116 0.000 1.314 613 S CA 0.445 58.714 58.200 0.115 0.000 0.992 613 S CB 2.086 65.383 63.200 0.163 0.000 0.935 613 S HN 0.759 nan 8.310 nan 0.000 0.564 614 K N 0.607 121.044 120.400 0.061 0.000 2.471 614 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 614 K C -1.587 174.936 176.600 -0.128 0.000 0.938 614 K CA -0.834 55.335 56.287 -0.196 0.000 0.796 614 K CB 0.907 33.153 32.500 -0.423 0.000 1.161 614 K HN 0.761 nan 8.250 nan 0.000 0.425 615 F N 0.679 120.410 119.950 -0.365 0.000 2.741 615 F HA 0.410 4.937 4.527 -0.000 0.000 0.313 615 F C -1.004 174.564 175.800 -0.387 0.000 1.153 615 F CA -0.955 56.851 58.000 -0.324 0.000 0.931 615 F CB 0.678 39.633 39.000 -0.074 0.000 1.335 615 F HN 0.354 nan 8.300 nan 0.000 0.460 616 Y N -0.899 119.609 120.300 0.346 0.000 2.500 616 Y HA 0.306 4.856 4.550 0.000 0.000 0.246 616 Y C -0.196 175.971 175.900 0.445 0.000 1.146 616 Y CA -0.462 57.794 58.100 0.260 0.000 1.230 616 Y CB 0.606 39.128 38.460 0.105 0.000 1.214 616 Y HN 0.585 nan 8.280 nan 0.000 0.526 617 D N 0.653 121.396 120.400 0.573 0.000 2.471 617 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 617 D C 0.648 177.026 176.300 0.130 0.000 1.116 617 D CA -0.209 53.988 54.000 0.327 0.000 0.853 617 D CB 1.161 42.087 40.800 0.209 0.000 1.123 617 D HN 0.255 nan 8.370 nan 0.000 0.540 618 I N 2.968 123.328 120.570 -0.349 0.000 2.756 618 I HA -0.203 3.966 4.170 -0.000 0.000 0.262 618 I C 1.785 177.730 176.117 -0.286 0.000 1.225 618 I CA 1.332 62.161 61.300 -0.785 0.000 1.472 618 I CB 0.244 37.525 38.000 -1.198 0.000 1.094 618 I HN 0.495 nan 8.210 nan 0.000 0.454 619 T N -2.566 111.900 114.554 -0.145 0.000 3.072 619 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 619 T C 1.531 176.170 174.700 -0.102 0.000 1.127 619 T CA 0.726 62.767 62.100 -0.099 0.000 1.107 619 T CB -0.200 68.633 68.868 -0.059 0.000 0.910 619 T HN 0.467 nan 8.240 nan 0.000 0.513 620 Q N -0.088 119.642 119.800 -0.116 0.000 2.432 620 Q HA 0.315 4.655 4.340 -0.000 0.000 0.205 620 Q C 0.868 176.637 176.000 -0.384 0.000 0.945 620 Q CA 0.035 55.676 55.803 -0.270 0.000 0.924 620 Q CB -0.051 28.439 28.738 -0.414 0.000 1.016 620 Q HN 0.592 nan 8.270 nan 0.000 0.503 621 M N 1.270 120.761 119.600 -0.180 0.000 2.241 621 M HA 0.087 4.567 4.480 -0.000 0.000 0.335 621 M C 0.040 176.293 176.300 -0.077 0.000 1.122 621 M CA -0.265 54.993 55.300 -0.071 0.000 1.164 621 M CB 0.825 33.416 32.600 -0.016 0.000 1.459 621 M HN 0.052 nan 8.290 nan 0.000 0.461 622 S N 3.346 119.026 115.700 -0.034 0.000 2.558 622 S HA -0.024 4.446 4.470 -0.000 0.000 0.288 622 S C 0.815 175.420 174.600 0.009 0.000 1.318 622 S CA -0.643 57.549 58.200 -0.013 0.000 1.056 622 S CB 0.660 63.867 63.200 0.012 0.000 0.853 622 S HN 0.811 nan 8.310 nan 0.000 0.505 623 L N 1.467 122.693 121.223 0.005 0.000 2.042 623 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 623 L C 2.630 179.530 176.870 0.049 0.000 1.076 623 L CA 2.226 57.078 54.840 0.019 0.000 0.749 623 L CB -1.004 41.062 42.059 0.011 0.000 0.893 623 L HN 0.985 nan 8.230 nan 0.000 0.432 624 E N -0.475 119.753 120.200 0.047 0.000 2.077 624 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 624 E C 2.179 178.834 176.600 0.091 0.000 0.989 624 E CA 0.966 57.401 56.400 0.059 0.000 0.800 624 E CB 0.006 29.731 29.700 0.042 0.000 0.746 624 E HN 0.416 nan 8.360 nan 0.000 0.452 625 R N 0.259 120.822 120.500 0.105 0.000 2.119 625 R HA -0.004 4.336 4.340 -0.000 0.000 0.222 625 R C 2.452 179.003 176.300 0.418 0.000 1.088 625 R CA 0.692 56.908 56.100 0.193 0.000 0.984 625 R CB -0.533 29.875 30.300 0.180 0.000 0.884 625 R HN 0.184 nan 8.270 nan 0.000 0.447 626 R N 0.631 121.288 120.500 0.261 0.000 2.090 626 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 626 R C 1.775 178.268 176.300 0.323 0.000 1.110 626 R CA 1.920 58.188 56.100 0.280 0.000 0.973 626 R CB 0.005 30.343 30.300 0.063 0.000 0.869 626 R HN 0.274 nan 8.270 nan 0.000 0.440 627 T N -4.084 110.597 114.554 0.211 0.000 3.035 627 T HA 0.115 4.465 4.350 -0.000 0.000 0.259 627 T C 1.701 176.507 174.700 0.176 0.000 1.078 627 T CA 0.621 62.821 62.100 0.167 0.000 1.132 627 T CB 0.523 69.450 68.868 0.099 0.000 0.900 627 T HN 0.285 nan 8.240 nan 0.000 0.480 628 G N -0.711 108.202 108.800 0.189 0.000 2.939 628 G HA2 0.314 4.274 3.960 -0.000 0.000 0.210 628 G HA3 0.314 4.274 3.960 -0.000 0.000 0.210 628 G C -0.310 174.701 174.900 0.186 0.000 1.160 628 G CA -0.209 44.980 45.100 0.148 0.000 0.770 628 G HN 0.534 nan 8.290 nan 0.000 0.543 629 Y N 0.436 120.760 120.300 0.039 0.000 2.504 629 Y HA 0.551 5.101 4.550 -0.000 0.000 0.344 629 Y C -0.663 175.127 175.900 -0.183 0.000 1.023 629 Y CA -1.226 56.785 58.100 -0.148 0.000 1.020 629 Y CB 1.891 40.142 38.460 -0.348 0.000 1.282 629 Y HN -0.075 nan 8.280 nan 0.000 0.454 630 S N 4.530 119.909 115.700 -0.535 0.000 2.489 630 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 630 S C -0.438 173.770 174.600 -0.653 0.000 1.230 630 S CA -0.388 57.566 58.200 -0.410 0.000 1.053 630 S CB 0.250 63.223 63.200 -0.378 0.000 0.955 630 S HN 0.803 nan 8.310 nan 0.000 0.488 631 W N 2.320 123.518 121.300 -0.170 0.000 3.220 631 W HA 0.459 5.119 4.660 -0.000 0.000 0.328 631 W C 1.110 177.581 176.519 -0.081 0.000 1.205 631 W CA -0.211 57.218 57.345 0.140 0.000 1.773 631 W CB 0.439 30.252 29.460 0.589 0.000 1.086 631 W HN 0.811 nan 8.180 nan 0.000 0.622 632 G N -0.839 107.605 108.800 -0.594 0.000 2.550 632 G HA2 0.562 4.522 3.960 -0.000 0.000 0.293 632 G HA3 0.562 4.522 3.960 -0.000 0.000 0.293 632 G C -0.839 173.577 174.900 -0.808 0.000 1.402 632 G CA -0.018 44.806 45.100 -0.460 0.000 0.784 632 G HN 0.178 nan 8.290 nan 0.000 0.482 633 G N -1.370 106.959 108.800 -0.785 0.000 2.321 633 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 633 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 633 G C -0.394 174.179 174.900 -0.546 0.000 1.287 633 G CA 0.007 44.652 45.100 -0.758 0.000 0.846 633 G HN 1.413 nan 8.290 nan 0.000 0.508 634 N N -0.338 118.199 118.700 -0.271 0.000 2.597 634 N HA 0.188 4.928 4.740 -0.000 0.000 0.269 634 N C 0.520 176.000 175.510 -0.050 0.000 1.204 634 N CA -0.322 52.766 53.050 0.064 0.000 0.947 634 N CB -0.048 38.483 38.487 0.073 0.000 1.258 634 N HN 0.425 nan 8.380 nan 0.000 0.508 635 Y N 0.056 120.359 120.300 0.005 0.000 2.242 635 Y HA 0.080 4.630 4.550 -0.000 0.000 0.291 635 Y C 2.509 177.996 175.900 -0.688 0.000 1.137 635 Y CA 1.090 59.047 58.100 -0.238 0.000 1.181 635 Y CB -0.771 37.672 38.460 -0.028 0.000 0.989 635 Y HN 0.412 nan 8.280 nan 0.000 0.527 636 G N -1.289 106.670 108.800 -1.402 0.000 2.448 636 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 636 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 636 G C 1.698 176.104 174.900 -0.823 0.000 1.135 636 G CA 1.201 45.338 45.100 -1.604 0.000 0.784 636 G HN 0.335 nan 8.290 nan 0.000 0.543 637 T N 1.746 115.967 114.554 -0.554 0.000 2.635 637 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 637 T C 2.911 177.544 174.700 -0.111 0.000 1.040 637 T CA 2.244 64.264 62.100 -0.133 0.000 1.156 637 T CB -0.454 68.414 68.868 0.001 0.000 0.863 637 T HN 0.559 nan 8.240 nan 0.000 0.430 638 S N 1.104 116.716 115.700 -0.146 0.000 2.356 638 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 638 S C 2.066 176.633 174.600 -0.054 0.000 1.032 638 S CA 0.941 59.092 58.200 -0.083 0.000 1.005 638 S CB -0.659 62.487 63.200 -0.091 0.000 0.867 638 S HN 0.322 nan 8.310 nan 0.000 0.449 639 I N 1.628 122.104 120.570 -0.157 0.000 2.439 639 I HA 0.121 4.291 4.170 -0.000 0.000 0.251 639 I C 2.075 178.205 176.117 0.021 0.000 1.139 639 I CA 0.597 61.855 61.300 -0.069 0.000 1.438 639 I CB -0.316 37.536 38.000 -0.247 0.000 1.085 639 I HN 0.321 nan 8.210 nan 0.000 0.427 640 I N 0.262 120.813 120.570 -0.033 0.000 2.252 640 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 640 I C 2.013 178.179 176.117 0.081 0.000 1.102 640 I CA 1.674 63.013 61.300 0.066 0.000 1.385 640 I CB -0.543 37.519 38.000 0.102 0.000 1.064 640 I HN 0.298 nan 8.210 nan 0.000 0.414 641 N N 0.212 118.956 118.700 0.072 0.000 2.188 641 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 641 N C 1.845 177.425 175.510 0.117 0.000 1.018 641 N CA 0.870 53.969 53.050 0.082 0.000 0.858 641 N CB -0.110 38.419 38.487 0.070 0.000 0.989 641 N HN 0.180 nan 8.380 nan 0.000 0.426 642 F N 2.120 122.060 119.950 -0.017 0.000 2.113 642 F HA 0.012 4.539 4.527 0.000 0.000 0.297 642 F C 2.275 178.065 175.800 -0.016 0.000 1.103 642 F CA 0.969 58.955 58.000 -0.023 0.000 1.248 642 F CB -0.596 38.383 39.000 -0.035 0.000 0.999 642 F HN -0.051 nan 8.300 nan 0.000 0.475 643 A N 0.200 122.978 122.820 -0.071 0.000 1.908 643 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 643 A C 2.304 179.839 177.584 -0.081 0.000 1.181 643 A CA 1.802 53.774 52.037 -0.109 0.000 0.627 643 A CB -1.022 18.034 19.000 0.094 0.000 0.818 643 A HN 0.544 nan 8.150 nan 0.000 0.445 644 Q N 0.179 119.969 119.800 -0.018 0.000 2.050 644 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 644 Q C 2.147 178.118 176.000 -0.048 0.000 0.980 644 Q CA 2.150 57.954 55.803 0.001 0.000 0.840 644 Q CB -0.324 28.432 28.738 0.031 0.000 0.898 644 Q HN 0.735 nan 8.270 nan 0.000 0.424 645 K N 0.225 120.572 120.400 -0.087 0.000 2.074 645 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 645 K C 1.835 178.332 176.600 -0.172 0.000 1.048 645 K CA 1.801 58.027 56.287 -0.101 0.000 0.926 645 K CB -0.071 32.388 32.500 -0.067 0.000 0.713 645 K HN 0.269 nan 8.250 nan 0.000 0.444 646 V N -3.218 116.503 119.914 -0.321 0.000 3.649 646 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 646 V C 0.790 176.772 176.094 -0.187 0.000 1.281 646 V CA 0.522 62.612 62.300 -0.350 0.000 1.143 646 V CB -0.063 31.365 31.823 -0.659 0.000 0.892 646 V HN 0.429 nan 8.190 nan 0.000 0.441 647 G N -0.275 108.488 108.800 -0.060 0.000 2.132 647 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.234 647 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.234 647 G C 0.027 175.073 174.900 0.243 0.000 0.989 647 G CA 0.460 45.603 45.100 0.071 0.000 0.676 647 G HN 0.534 nan 8.290 nan 0.000 0.522 648 Y N -0.997 119.267 120.300 -0.060 0.000 2.468 648 Y HA 0.629 5.179 4.550 -0.000 0.000 0.268 648 Y C 1.421 177.328 175.900 0.013 0.000 1.177 648 Y CA -0.633 57.452 58.100 -0.025 0.000 1.265 648 Y CB 0.132 38.569 38.460 -0.038 0.000 1.103 648 Y HN 0.391 nan 8.280 nan 0.000 0.522 649 L N 0.000 121.311 121.223 0.147 0.000 2.949 649 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 649 L CA 0.000 54.907 54.840 0.111 0.000 0.813 649 L CB 0.000 42.122 42.059 0.105 0.000 0.961 649 L HN 0.000 nan 8.230 nan 0.000 0.502