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 3h3w_1_B DATA FIRST_RESID 342 DATA SEQUENCE ATDYDTFVSE RFGSIIQAVQ TFTDSTKPGY AFIAAKPKSG LYLTTVQRED DATA SEQUENCE IKNYLKDYNL APITPSIISP NYLFIKTNLK VTYALNKLQE SEQWLEGQII DATA SEQUENCE DKIDRYYTED VEIFNSSFAK SKMLTYVDDA DHSVIGSSAT IQMVREVQNF DATA SEQUENCE YKTPEAGIKY NNQIKDRSME SNTFSFNSGR KVVNPDTGLE EDVLYDVRIV DATA SEQUENCE STDRDSKGIG KVIIGPFASG DVTENENIQP YTGNDFNKLA NSDGRDKYYV DATA SEQUENCE IGEINYPADV IYWNIAKINL TSEKFEVQTI ELYSDPTDDV IFTRDGSLIV DATA SEQUENCE FENDLRPQYL TIDLEPISQL EHHH 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 342 A HA 0.000 nan 4.320 nan 0.000 0.244 342 A C 0.000 177.606 177.584 0.037 0.000 1.274 342 A CA 0.000 52.050 52.037 0.022 0.000 0.836 342 A CB 0.000 19.006 19.000 0.009 0.000 0.831 343 T N -0.002 114.568 114.554 0.026 0.000 3.025 343 T HA -0.144 4.206 4.350 0.000 0.000 0.270 343 T C 1.359 176.092 174.700 0.054 0.000 1.126 343 T CA 2.042 64.155 62.100 0.021 0.000 1.105 343 T CB -0.564 68.300 68.868 -0.006 0.000 0.884 343 T HN 0.619 nan 8.240 nan 0.000 0.522 344 D N 0.545 120.999 120.400 0.091 0.000 2.123 344 D HA -0.237 4.403 4.640 0.000 0.000 0.196 344 D C 1.640 178.096 176.300 0.260 0.000 0.992 344 D CA 1.322 55.409 54.000 0.145 0.000 0.833 344 D CB -0.409 40.466 40.800 0.125 0.000 0.954 344 D HN 0.578 nan 8.370 nan 0.000 0.455 345 Y N 0.619 120.979 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.711 4.550 0.000 0.000 0.258 345 Y C 1.403 177.373 175.900 0.117 0.000 1.083 345 Y CA 0.345 58.517 58.100 0.120 0.000 1.283 345 Y CB 0.250 38.702 38.460 -0.013 0.000 1.178 345 Y HN -0.185 nan 8.280 nan 0.000 0.515 346 D N -0.261 120.318 120.400 0.297 0.000 2.117 346 D HA -0.181 4.459 4.640 0.000 0.000 0.197 346 D C 2.207 178.542 176.300 0.058 0.000 0.987 346 D CA 2.149 56.257 54.000 0.179 0.000 0.829 346 D CB -0.942 39.894 40.800 0.059 0.000 0.961 346 D HN 0.515 nan 8.370 nan 0.000 0.460 347 T N -1.005 113.535 114.554 -0.023 0.000 2.708 347 T HA -0.186 4.164 4.350 0.000 0.000 0.266 347 T C 2.018 176.591 174.700 -0.212 0.000 1.037 347 T CA 0.769 62.777 62.100 -0.154 0.000 1.146 347 T CB -0.892 67.784 68.868 -0.320 0.000 0.865 347 T HN -0.011 nan 8.240 nan 0.000 0.435 348 F N 1.732 121.556 119.950 -0.209 0.000 1.993 348 F HA -0.096 4.431 4.527 0.000 0.000 0.297 348 F C 2.905 178.596 175.800 -0.183 0.000 1.177 348 F CA 1.352 59.196 58.000 -0.261 0.000 1.182 348 F CB -1.351 37.363 39.000 -0.476 0.000 0.958 348 F HN -0.079 nan 8.300 nan 0.000 0.496 349 V N -0.562 119.344 119.914 -0.013 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.573 176.094 0.138 0.000 1.096 349 V CA 2.298 64.651 62.300 0.089 0.000 1.090 349 V CB -1.150 30.752 31.823 0.131 0.000 0.683 349 V HN 0.473 nan 8.190 nan 0.000 0.452 350 S N -1.837 113.900 115.700 0.062 0.000 2.595 350 S HA -0.136 4.334 4.470 0.000 0.000 0.235 350 S C 1.690 176.309 174.600 0.032 0.000 0.974 350 S CA 1.369 59.603 58.200 0.056 0.000 0.942 350 S CB -0.213 62.997 63.200 0.016 0.000 0.766 350 S HN 0.780 nan 8.310 nan 0.000 0.536 351 E N 0.221 120.426 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.970 178.543 176.600 -0.045 0.000 0.950 351 E CA 0.112 56.495 56.400 -0.029 0.000 0.840 351 E CB -0.059 29.605 29.700 -0.060 0.000 0.809 351 E HN 0.321 nan 8.360 nan 0.000 0.465 352 R N -0.136 120.328 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.374 176.310 176.300 -0.606 0.000 1.018 352 R CA 0.720 56.630 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.199 30.300 -0.453 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.716 117.181 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.757 4.527 0.000 0.000 0.351 353 F C 1.749 177.544 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.474 39.458 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.428 109.292 108.800 0.108 0.000 2.516 354 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 354 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 354 G C 1.641 176.583 174.900 0.070 0.000 1.107 354 G CA 1.497 46.644 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.023 115.761 115.700 0.063 0.000 2.461 355 S HA 0.092 4.562 4.470 0.000 0.000 0.228 355 S C 2.034 176.683 174.600 0.081 0.000 1.005 355 S CA 0.905 59.138 58.200 0.055 0.000 0.942 355 S CB -0.171 63.046 63.200 0.029 0.000 0.776 355 S HN 0.611 nan 8.310 nan 0.000 0.514 356 I N 0.374 121.019 120.570 0.125 0.000 3.744 356 I HA 0.416 4.586 4.170 0.000 0.000 0.240 356 I C 1.129 177.319 176.117 0.120 0.000 1.096 356 I CA -0.755 60.621 61.300 0.127 0.000 1.558 356 I CB -0.707 37.389 38.000 0.161 0.000 1.531 356 I HN 0.180 nan 8.210 nan 0.000 0.459 357 I N 2.626 123.282 120.570 0.143 0.000 2.741 357 I HA -0.071 4.099 4.170 0.000 0.000 0.288 357 I C 0.757 176.943 176.117 0.116 0.000 1.192 357 I CA 0.172 61.547 61.300 0.125 0.000 1.426 357 I CB 0.981 39.050 38.000 0.116 0.000 1.367 357 I HN 0.636 nan 8.210 nan 0.000 0.563 358 Q N 5.460 125.330 119.800 0.116 0.000 2.281 358 Q HA 0.540 4.880 4.340 0.000 0.000 0.215 358 Q C -0.062 176.022 176.000 0.140 0.000 0.867 358 Q CA -0.021 55.846 55.803 0.107 0.000 0.940 358 Q CB 0.681 29.468 28.738 0.083 0.000 1.111 358 Q HN 0.840 nan 8.270 nan 0.000 0.513 359 A N 0.704 123.644 122.820 0.200 0.000 2.480 359 A HA 0.589 4.909 4.320 0.000 0.000 0.289 359 A C -1.246 176.571 177.584 0.387 0.000 1.044 359 A CA -0.623 51.626 52.037 0.353 0.000 0.761 359 A CB 1.695 20.924 19.000 0.383 0.000 1.289 359 A HN 0.272 nan 8.150 nan 0.000 0.401 360 V N 0.636 120.665 119.914 0.191 0.000 2.623 360 V HA 0.863 4.983 4.120 0.000 0.000 0.304 360 V C -0.595 175.321 176.094 -0.297 0.000 1.054 360 V CA -0.552 61.724 62.300 -0.041 0.000 0.882 360 V CB 1.176 33.014 31.823 0.026 0.000 1.002 360 V HN 1.180 nan 8.190 nan 0.000 0.424 361 Q N 2.339 121.805 119.800 -0.558 0.000 2.391 361 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 361 Q C -1.320 174.556 176.000 -0.208 0.000 1.028 361 Q CA -0.477 55.038 55.803 -0.479 0.000 0.836 361 Q CB 2.805 31.023 28.738 -0.866 0.000 1.414 361 Q HN 0.768 nan 8.270 nan 0.000 0.397 362 T N 2.625 117.145 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.174 4.350 0.000 0.000 0.284 362 T C -0.714 174.092 174.700 0.177 0.000 1.010 362 T CA -0.327 61.773 62.100 0.000 0.000 1.025 362 T CB 0.532 69.377 68.868 -0.038 0.000 1.079 362 T HN 0.548 nan 8.240 nan 0.000 0.516 363 F N -1.846 118.121 119.950 0.028 0.000 2.799 363 F HA 0.644 5.171 4.527 0.000 0.000 0.316 363 F C -0.579 175.321 175.800 0.167 0.000 1.155 363 F CA -1.263 56.775 58.000 0.063 0.000 0.916 363 F CB 0.836 39.858 39.000 0.036 0.000 1.294 363 F HN 0.697 nan 8.300 nan 0.000 0.447 364 T N -0.958 113.765 114.554 0.283 0.000 2.948 364 T HA 0.494 4.844 4.350 0.000 0.000 0.285 364 T C -1.514 173.438 174.700 0.420 0.000 1.019 364 T CA -0.485 61.764 62.100 0.248 0.000 1.013 364 T CB 1.708 70.665 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.370 122.004 120.400 0.389 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.332 176.080 176.300 0.185 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.433 42.375 40.800 0.237 0.000 1.101 365 D HN 0.625 nan 8.370 nan 0.000 0.515 366 S N 2.506 118.283 115.700 0.128 0.000 2.457 366 S HA 0.312 4.782 4.470 0.000 0.000 0.294 366 S C 1.111 175.760 174.600 0.082 0.000 1.201 366 S CA 0.096 58.349 58.200 0.089 0.000 1.112 366 S CB 1.098 64.334 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.813 116.422 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.529 174.245 174.700 0.124 0.000 2.196 367 T CA -0.155 61.995 62.100 0.083 0.000 3.763 367 T CB -1.473 67.438 68.868 0.071 0.000 0.566 367 T HN 0.526 nan 8.240 nan 0.000 0.311 368 K N 3.597 124.110 120.400 0.188 0.000 2.518 368 K HA 0.364 4.685 4.320 0.000 0.000 0.244 368 K C -2.726 174.084 176.600 0.350 0.000 1.232 368 K CA -1.826 54.644 56.287 0.305 0.000 1.189 368 K CB 0.986 33.703 32.500 0.363 0.000 1.737 368 K HN 0.458 nan 8.250 nan 0.000 0.333 369 P HA -0.023 nan 4.420 nan 0.000 0.265 369 P C 0.799 178.061 177.300 -0.063 0.000 1.193 369 P CA 0.723 63.864 63.100 0.069 0.000 0.765 369 P CB 1.192 32.912 31.700 0.032 0.000 0.823 370 G N 1.674 110.377 108.800 -0.162 0.000 2.279 370 G HA2 -0.224 3.736 3.960 0.000 0.000 0.223 370 G HA3 -0.224 3.736 3.960 0.000 0.000 0.223 370 G C -0.480 174.107 174.900 -0.522 0.000 1.015 370 G CA -0.398 44.469 45.100 -0.390 0.000 0.621 370 G HN 0.503 nan 8.290 nan 0.000 0.506 371 Y N 1.567 121.744 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.577 176.064 175.900 -0.688 0.000 1.055 371 Y CA -0.144 57.665 58.100 -0.486 0.000 1.143 371 Y CB 1.912 40.043 38.460 -0.549 0.000 1.193 371 Y HN 0.505 nan 8.280 nan 0.000 0.477 372 A N 4.573 127.009 122.820 -0.640 0.000 2.318 372 A HA 0.803 5.124 4.320 0.000 0.000 0.317 372 A C -1.467 175.658 177.584 -0.765 0.000 1.159 372 A CA -0.569 51.122 52.037 -0.576 0.000 0.799 372 A CB 0.143 18.945 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.861 122.520 119.950 -0.485 0.000 2.492 373 F HA 0.632 5.159 4.527 0.000 0.000 0.327 373 F C 0.417 175.930 175.800 -0.477 0.000 1.079 373 F CA -1.210 56.492 58.000 -0.497 0.000 0.967 373 F CB 1.727 40.340 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.883 121.392 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.606 175.526 176.117 0.024 0.000 1.007 374 I CA -0.969 60.289 61.300 -0.069 0.000 1.142 374 I CB 0.950 38.893 38.000 -0.095 0.000 1.289 374 I HN 0.636 nan 8.210 nan 0.000 0.453 375 A N 5.301 128.173 122.820 0.087 0.000 2.409 375 A HA 0.787 5.107 4.320 0.000 0.000 0.262 375 A C 0.179 177.839 177.584 0.127 0.000 1.113 375 A CA -0.188 51.941 52.037 0.154 0.000 0.790 375 A CB 0.453 19.624 19.000 0.285 0.000 1.046 375 A HN 1.194 nan 8.150 nan 0.000 0.496 376 A N 2.710 125.626 122.820 0.160 0.000 2.398 376 A HA 0.653 4.973 4.320 0.000 0.000 0.301 376 A C -0.371 177.334 177.584 0.202 0.000 1.041 376 A CA -0.683 51.460 52.037 0.176 0.000 0.711 376 A CB 1.050 20.106 19.000 0.094 0.000 1.240 376 A HN 0.846 nan 8.150 nan 0.000 0.420 377 K N 3.456 123.994 120.400 0.230 0.000 2.240 377 K HA 0.516 4.836 4.320 0.000 0.000 0.271 377 K C -2.768 173.923 176.600 0.152 0.000 1.018 377 K CA -2.036 54.377 56.287 0.210 0.000 0.874 377 K CB 1.057 33.686 32.500 0.215 0.000 1.098 377 K HN 0.320 nan 8.250 nan 0.000 0.458 378 P HA -0.116 nan 4.420 nan 0.000 0.263 378 P C -0.375 176.969 177.300 0.073 0.000 1.175 378 P CA 0.265 63.421 63.100 0.094 0.000 0.761 378 P CB 0.584 32.327 31.700 0.071 0.000 0.794 379 K N 1.157 121.601 120.400 0.072 0.000 2.148 379 K HA -0.056 4.264 4.320 0.000 0.000 0.204 379 K C 0.548 177.168 176.600 0.033 0.000 1.050 379 K CA 1.309 57.630 56.287 0.056 0.000 0.942 379 K CB -0.498 32.036 32.500 0.058 0.000 0.724 379 K HN 0.284 nan 8.250 nan 0.000 0.446 380 S N 0.541 116.262 115.700 0.034 0.000 3.812 380 S HA 0.555 5.025 4.470 0.000 0.000 0.195 380 S C 0.588 175.184 174.600 -0.007 0.000 1.460 380 S CA -0.535 57.676 58.200 0.017 0.000 1.052 380 S CB 0.007 63.226 63.200 0.032 0.000 1.385 380 S HN 0.747 nan 8.310 nan 0.000 0.490 381 G N 1.294 110.071 108.800 -0.038 0.000 2.501 381 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 381 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 381 G C -0.035 174.777 174.900 -0.146 0.000 1.158 381 G CA -0.145 44.897 45.100 -0.097 0.000 1.079 381 G HN 0.469 nan 8.290 nan 0.000 0.586 382 L N -1.181 119.893 121.223 -0.248 0.000 2.541 382 L HA 0.443 4.784 4.340 0.000 0.000 0.187 382 L C 0.172 176.805 176.870 -0.395 0.000 1.098 382 L CA 0.219 54.744 54.840 -0.524 0.000 0.846 382 L CB 0.374 41.841 42.059 -0.988 0.000 1.151 382 L HN 0.463 nan 8.230 nan 0.000 0.492 383 Y N 0.312 120.673 120.300 0.101 0.000 2.328 383 Y HA 0.427 4.977 4.550 0.000 0.000 0.336 383 Y C -0.163 175.793 175.900 0.094 0.000 0.960 383 Y CA -1.141 57.035 58.100 0.126 0.000 1.134 383 Y CB 0.768 39.293 38.460 0.107 0.000 1.166 383 Y HN -0.101 nan 8.280 nan 0.000 0.464 384 L N 2.544 123.906 121.223 0.232 0.000 2.506 384 L HA 0.077 4.417 4.340 0.000 0.000 0.281 384 L C 0.938 177.895 176.870 0.146 0.000 1.228 384 L CA 0.304 55.237 54.840 0.156 0.000 0.850 384 L CB 0.664 42.795 42.059 0.120 0.000 1.110 384 L HN 0.692 nan 8.230 nan 0.000 0.496 385 T N 0.339 114.962 114.554 0.115 0.000 2.897 385 T HA 0.006 4.356 4.350 0.000 0.000 0.294 385 T C 1.211 175.957 174.700 0.076 0.000 1.004 385 T CA -0.078 62.079 62.100 0.095 0.000 1.106 385 T CB 1.302 70.220 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.210 117.800 114.554 0.060 0.000 2.918 386 T HA -0.115 4.235 4.350 0.000 0.000 0.271 386 T C 1.760 176.488 174.700 0.047 0.000 1.104 386 T CA 1.847 63.974 62.100 0.045 0.000 1.114 386 T CB -0.408 68.478 68.868 0.030 0.000 0.855 386 T HN 0.465 nan 8.240 nan 0.000 0.518 387 V N 0.163 120.110 119.914 0.056 0.000 2.379 387 V HA 0.019 4.139 4.120 0.000 0.000 0.243 387 V C 2.438 178.584 176.094 0.087 0.000 1.035 387 V CA 1.865 64.203 62.300 0.063 0.000 1.035 387 V CB -0.566 31.293 31.823 0.060 0.000 0.673 387 V HN 0.526 nan 8.190 nan 0.000 0.457 388 Q N -0.388 119.471 119.800 0.098 0.000 2.248 388 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 388 Q C 2.335 178.387 176.000 0.087 0.000 0.984 388 Q CA 2.032 57.909 55.803 0.124 0.000 0.875 388 Q CB -0.113 28.696 28.738 0.119 0.000 0.910 388 Q HN 0.614 nan 8.270 nan 0.000 0.433 389 R N -0.164 120.373 120.500 0.062 0.000 2.140 389 R HA -0.024 4.316 4.340 0.000 0.000 0.213 389 R C 1.798 178.118 176.300 0.033 0.000 1.059 389 R CA 0.728 56.847 56.100 0.032 0.000 1.000 389 R CB 0.146 30.468 30.300 0.037 0.000 0.910 389 R HN 0.289 nan 8.270 nan 0.000 0.455 390 E N 0.550 120.778 120.200 0.046 0.000 2.158 390 E HA -0.114 4.236 4.350 0.000 0.000 0.191 390 E C 1.067 177.698 176.600 0.051 0.000 0.982 390 E CA 0.758 57.181 56.400 0.037 0.000 0.823 390 E CB 0.144 29.862 29.700 0.029 0.000 0.766 390 E HN 0.282 nan 8.360 nan 0.000 0.468 391 D N 1.138 121.597 120.400 0.099 0.000 2.084 391 D HA -0.158 4.482 4.640 0.000 0.000 0.194 391 D C 1.988 178.453 176.300 0.275 0.000 0.990 391 D CA 0.728 54.827 54.000 0.165 0.000 0.826 391 D CB -0.289 40.693 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.113 121.814 120.570 0.218 0.000 2.286 392 I HA -0.211 3.959 4.170 0.000 0.000 0.248 392 I C 1.954 178.176 176.117 0.174 0.000 1.115 392 I CA 1.453 62.788 61.300 0.060 0.000 1.392 392 I CB -0.169 37.540 38.000 -0.485 0.000 1.065 392 I HN -0.144 nan 8.210 nan 0.000 0.418 393 K N 0.382 120.831 120.400 0.082 0.000 2.148 393 K HA -0.113 4.207 4.320 0.000 0.000 0.204 393 K C 1.251 177.900 176.600 0.081 0.000 1.050 393 K CA 1.587 57.911 56.287 0.061 0.000 0.942 393 K CB -0.246 32.265 32.500 0.018 0.000 0.724 393 K HN 0.488 nan 8.250 nan 0.000 0.446 394 N N -0.180 118.544 118.700 0.040 0.000 2.416 394 N HA -0.021 4.719 4.740 0.000 0.000 0.215 394 N C -0.242 175.170 175.510 -0.162 0.000 1.208 394 N CA -0.083 52.933 53.050 -0.056 0.000 0.834 394 N CB 0.275 38.695 38.487 -0.111 0.000 1.072 394 N HN 0.206 nan 8.380 nan 0.000 0.472 395 Y N -0.476 119.914 120.300 0.150 0.000 2.444 395 Y HA 0.235 4.785 4.550 0.000 0.000 0.249 395 Y C 1.578 177.585 175.900 0.178 0.000 1.134 395 Y CA -0.154 58.054 58.100 0.180 0.000 1.261 395 Y CB 0.326 38.943 38.460 0.261 0.000 1.143 395 Y HN 0.106 nan 8.280 nan 0.000 0.523 396 L N -0.139 121.239 121.223 0.259 0.000 2.141 396 L HA -0.200 4.140 4.340 0.000 0.000 0.209 396 L C 2.044 179.007 176.870 0.156 0.000 1.094 396 L CA 1.502 56.468 54.840 0.208 0.000 0.763 396 L CB -0.301 41.819 42.059 0.103 0.000 0.908 396 L HN 0.155 nan 8.230 nan 0.000 0.437 397 K N -0.326 120.131 120.400 0.096 0.000 2.103 397 K HA -0.165 4.155 4.320 0.000 0.000 0.204 397 K C 1.665 178.308 176.600 0.070 0.000 1.052 397 K CA 1.217 57.535 56.287 0.052 0.000 0.945 397 K CB -0.136 32.371 32.500 0.012 0.000 0.722 397 K HN 0.131 nan 8.250 nan 0.000 0.443 398 D N 0.460 120.931 120.400 0.118 0.000 2.108 398 D HA -0.204 4.436 4.640 0.000 0.000 0.190 398 D C 0.026 176.414 176.300 0.148 0.000 0.995 398 D CA 1.141 55.226 54.000 0.142 0.000 0.834 398 D CB -0.157 40.772 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.816 122.155 120.300 0.064 0.000 2.624 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.354 399 Y C -0.289 175.623 175.900 0.020 0.000 1.051 399 Y CA -1.174 56.938 58.100 0.019 0.000 1.377 399 Y CB -0.466 37.991 38.460 -0.006 0.000 1.168 399 Y HN 0.007 nan 8.280 nan 0.000 0.525 400 N N 5.627 124.187 118.700 -0.233 0.000 2.414 400 N HA 0.159 4.899 4.740 0.000 0.000 0.268 400 N C -1.507 173.928 175.510 -0.125 0.000 1.286 400 N CA 0.046 53.005 53.050 -0.152 0.000 0.896 400 N CB 0.738 39.119 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.879 122.084 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.950 4.340 0.000 0.000 0.265 401 L C 0.313 177.170 176.870 -0.021 0.000 0.954 401 L CA -0.504 54.327 54.840 -0.016 0.000 0.844 401 L CB 1.806 43.887 42.059 0.036 0.000 1.302 401 L HN 0.619 nan 8.230 nan 0.000 0.405 402 A N 4.070 126.871 122.820 -0.033 0.000 1.924 402 A HA 0.425 4.745 4.320 0.000 0.000 0.211 402 A C -1.532 176.029 177.584 -0.038 0.000 1.198 402 A CA 0.336 52.353 52.037 -0.033 0.000 0.657 402 A CB -1.400 17.578 19.000 -0.036 0.000 0.852 402 A HN 0.651 nan 8.150 nan 0.000 0.454 403 P HA 0.061 nan 4.420 nan 0.000 0.266 403 P C 0.202 177.463 177.300 -0.065 0.000 1.193 403 P CA -0.167 62.896 63.100 -0.061 0.000 0.770 403 P CB 0.132 31.790 31.700 -0.070 0.000 0.836 404 I N -0.254 120.271 120.570 -0.074 0.000 2.906 404 I HA 0.046 4.217 4.170 0.000 0.000 0.301 404 I C 0.005 176.063 176.117 -0.099 0.000 1.221 404 I CA 0.629 61.886 61.300 -0.072 0.000 1.435 404 I CB -1.172 36.791 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.646 119.146 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.008 4.350 0.000 0.000 0.291 405 T C -2.661 171.945 174.700 -0.157 0.000 0.990 405 T CA -1.458 60.572 62.100 -0.116 0.000 0.976 405 T CB 1.680 70.507 68.868 -0.068 0.000 0.970 405 T HN 0.765 nan 8.240 nan 0.000 0.438 406 P HA -0.163 nan 4.420 nan 0.000 0.257 406 P C -0.509 176.654 177.300 -0.229 0.000 1.084 406 P CA 0.329 63.248 63.100 -0.301 0.000 0.751 406 P CB -0.247 31.201 31.700 -0.421 0.000 0.645 407 S N 1.857 117.416 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.632 175.186 174.600 -0.077 0.000 1.131 407 S CA -0.878 57.251 58.200 -0.118 0.000 1.092 407 S CB 0.581 63.727 63.200 -0.090 0.000 0.998 407 S HN 0.575 nan 8.310 nan 0.000 0.478 408 I N 1.145 121.687 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.425 175.710 176.117 0.029 0.000 1.011 408 I CA -0.584 60.703 61.300 -0.021 0.000 1.326 408 I CB 0.214 38.197 38.000 -0.028 0.000 1.427 408 I HN 0.650 nan 8.210 nan 0.000 0.537 409 I N 0.878 121.482 120.570 0.057 0.000 2.961 409 I HA 0.597 4.767 4.170 0.000 0.000 0.303 409 I C -0.790 175.392 176.117 0.109 0.000 1.505 409 I CA -0.792 60.557 61.300 0.082 0.000 0.964 409 I CB 1.291 39.346 38.000 0.093 0.000 1.348 409 I HN 0.525 nan 8.210 nan 0.000 0.508 410 S N 2.961 118.740 115.700 0.132 0.000 2.565 410 S HA 0.634 5.104 4.470 0.000 0.000 0.274 410 S C -2.467 172.185 174.600 0.088 0.000 1.309 410 S CA -0.697 57.611 58.200 0.178 0.000 1.043 410 S CB 0.316 63.721 63.200 0.341 0.000 0.939 410 S HN 0.618 nan 8.310 nan 0.000 0.504 411 P HA 0.092 nan 4.420 nan 0.000 0.267 411 P C -0.526 176.494 177.300 -0.467 0.000 1.200 411 P CA -0.276 62.669 63.100 -0.258 0.000 0.772 411 P CB 0.269 31.645 31.700 -0.539 0.000 0.855 412 N N 2.019 120.544 118.700 -0.292 0.000 2.448 412 N HA 0.065 4.805 4.740 0.000 0.000 0.250 412 N C -1.056 174.277 175.510 -0.295 0.000 1.136 412 N CA -0.029 52.886 53.050 -0.226 0.000 0.953 412 N CB -0.711 37.681 38.487 -0.158 0.000 1.251 412 N HN 0.257 nan 8.380 nan 0.000 0.502 413 Y N 2.464 122.703 120.300 -0.102 0.000 2.359 413 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 413 Y C 0.619 176.315 175.900 -0.339 0.000 1.143 413 Y CA -0.376 57.532 58.100 -0.320 0.000 1.318 413 Y CB 0.871 39.007 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.999 126.095 121.223 -0.211 0.000 2.313 414 L HA 0.488 4.829 4.340 0.000 0.000 0.283 414 L C -1.464 175.248 176.870 -0.263 0.000 1.013 414 L CA -0.609 54.160 54.840 -0.118 0.000 0.816 414 L CB 0.808 42.851 42.059 -0.026 0.000 1.236 414 L HN 0.570 nan 8.230 nan 0.000 0.419 415 F N 4.287 124.237 119.950 -0.001 0.000 2.492 415 F HA 0.499 5.026 4.527 0.000 0.000 0.327 415 F C 0.266 175.962 175.800 -0.174 0.000 1.079 415 F CA -0.761 57.191 58.000 -0.081 0.000 0.967 415 F CB 1.847 40.738 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.907 123.498 120.570 0.035 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.145 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.840 60.399 61.300 -0.102 0.000 1.163 416 I CB 1.194 38.996 38.000 -0.329 0.000 1.316 416 I HN 0.422 nan 8.210 nan 0.000 0.454 417 K N 5.339 125.704 120.400 -0.058 0.000 2.273 417 K HA 0.300 4.620 4.320 0.000 0.000 0.287 417 K C -0.406 176.231 176.600 0.062 0.000 1.089 417 K CA -0.079 56.218 56.287 0.017 0.000 0.909 417 K CB 0.706 33.211 32.500 0.009 0.000 1.123 417 K HN 0.540 nan 8.250 nan 0.000 0.473 418 T N 3.208 117.833 114.554 0.119 0.000 2.837 418 T HA 0.232 4.582 4.350 0.000 0.000 0.285 418 T C -0.102 174.660 174.700 0.103 0.000 0.984 418 T CA -0.564 61.605 62.100 0.116 0.000 1.049 418 T CB 0.692 69.656 68.868 0.161 0.000 0.947 418 T HN 0.359 nan 8.240 nan 0.000 0.472 419 N N 2.160 120.908 118.700 0.080 0.000 2.696 419 N HA 0.446 5.186 4.740 0.000 0.000 0.246 419 N C -1.232 174.315 175.510 0.061 0.000 1.057 419 N CA -0.484 52.602 53.050 0.060 0.000 0.867 419 N CB 0.488 38.999 38.487 0.040 0.000 1.141 419 N HN 0.407 nan 8.380 nan 0.000 0.517 420 L N 1.873 123.135 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.716 176.183 176.870 0.047 0.000 1.084 420 L CA -0.105 54.771 54.840 0.060 0.000 0.802 420 L CB 0.777 42.874 42.059 0.065 0.000 1.175 420 L HN 0.291 nan 8.230 nan 0.000 0.448 421 K N 3.463 123.891 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.767 174.870 176.600 0.063 0.000 0.966 421 K CA -0.540 55.777 56.287 0.050 0.000 0.827 421 K CB 2.121 34.649 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.955 121.915 119.914 0.075 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.053 176.140 176.094 0.164 0.000 1.028 422 V CA -0.819 61.538 62.300 0.094 0.000 0.860 422 V CB 1.643 33.503 31.823 0.062 0.000 0.991 422 V HN 0.856 nan 8.190 nan 0.000 0.427 423 T N 3.523 118.177 114.554 0.167 0.000 2.795 423 T HA 0.744 5.094 4.350 0.000 0.000 0.282 423 T C -0.813 174.021 174.700 0.223 0.000 0.980 423 T CA -0.385 61.832 62.100 0.196 0.000 1.012 423 T CB 0.980 69.943 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.678 122.011 120.300 0.054 0.000 2.605 424 Y HA 0.832 5.383 4.550 0.000 0.000 0.343 424 Y C -0.581 175.350 175.900 0.052 0.000 1.036 424 Y CA -2.157 55.973 58.100 0.050 0.000 1.065 424 Y CB 0.952 39.446 38.460 0.057 0.000 1.288 424 Y HN 0.857 nan 8.280 nan 0.000 0.481 425 A N 3.277 126.112 122.820 0.026 0.000 2.309 425 A HA 0.401 4.721 4.320 0.000 0.000 0.290 425 A C 0.706 178.262 177.584 -0.047 0.000 1.206 425 A CA -0.636 51.367 52.037 -0.057 0.000 0.850 425 A CB -0.141 18.877 19.000 0.031 0.000 1.118 425 A HN 1.070 nan 8.150 nan 0.000 0.523 426 L N 2.419 123.549 121.223 -0.155 0.000 1.971 426 L HA -0.332 4.008 4.340 0.000 0.000 0.215 426 L C 2.381 179.281 176.870 0.051 0.000 1.072 426 L CA 2.561 57.371 54.840 -0.050 0.000 0.758 426 L CB -0.527 41.494 42.059 -0.063 0.000 0.889 426 L HN 0.960 nan 8.230 nan 0.000 0.433 427 N N -0.339 118.377 118.700 0.027 0.000 2.060 427 N HA -0.224 4.516 4.740 0.000 0.000 0.195 427 N C 1.129 176.677 175.510 0.063 0.000 1.028 427 N CA 1.162 54.235 53.050 0.038 0.000 0.861 427 N CB -0.186 38.315 38.487 0.024 0.000 1.029 427 N HN 0.206 nan 8.380 nan 0.000 0.428 428 K N 0.420 120.872 120.400 0.088 0.000 2.458 428 K HA 0.186 4.506 4.320 0.000 0.000 0.194 428 K C -0.103 176.584 176.600 0.146 0.000 1.024 428 K CA -0.016 56.334 56.287 0.105 0.000 1.108 428 K CB 0.217 32.782 32.500 0.108 0.000 0.846 428 K HN 0.299 nan 8.250 nan 0.000 0.518 429 L N 2.420 123.750 121.223 0.178 0.000 2.295 429 L HA 0.144 4.484 4.340 0.000 0.000 0.281 429 L C 0.691 177.633 176.870 0.120 0.000 1.018 429 L CA 0.012 54.978 54.840 0.209 0.000 0.841 429 L CB 1.409 43.685 42.059 0.363 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.472 122.296 119.800 0.040 0.000 2.033 430 Q HA -0.020 4.320 4.340 0.000 0.000 0.196 430 Q C 0.303 176.243 176.000 -0.101 0.000 0.970 430 Q CA 1.127 56.899 55.803 -0.051 0.000 0.828 430 Q CB 0.342 29.009 28.738 -0.119 0.000 0.895 430 Q HN 0.672 nan 8.270 nan 0.000 0.440 431 E N 0.707 120.778 120.200 -0.214 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.271 176.339 176.600 0.016 0.000 1.354 431 E CA -0.203 56.054 56.400 -0.239 0.000 1.065 431 E CB 0.376 29.630 29.700 -0.743 0.000 1.215 431 E HN -0.015 nan 8.360 nan 0.000 0.659 432 S N -0.493 115.252 115.700 0.074 0.000 2.593 432 S HA -0.021 4.449 4.470 0.000 0.000 0.269 432 S C 0.948 175.645 174.600 0.163 0.000 1.334 432 S CA -0.113 58.159 58.200 0.120 0.000 1.015 432 S CB 0.441 63.708 63.200 0.111 0.000 0.912 432 S HN 0.457 nan 8.310 nan 0.000 0.541 433 E N 0.769 121.023 120.200 0.090 0.000 2.085 433 E HA -0.228 4.122 4.350 0.000 0.000 0.194 433 E C 1.973 178.594 176.600 0.035 0.000 0.994 433 E CA 1.483 57.894 56.400 0.019 0.000 0.801 433 E CB -0.126 29.592 29.700 0.029 0.000 0.743 433 E HN 0.708 nan 8.360 nan 0.000 0.453 434 Q N 0.093 119.936 119.800 0.071 0.000 2.181 434 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 434 Q C 1.619 177.676 176.000 0.094 0.000 0.980 434 Q CA 1.860 57.702 55.803 0.065 0.000 0.862 434 Q CB -0.442 28.339 28.738 0.071 0.000 0.905 434 Q HN 0.428 nan 8.270 nan 0.000 0.429 435 W N -0.180 121.101 121.300 -0.032 0.000 2.380 435 W HA -0.121 4.539 4.660 0.000 0.000 0.317 435 W C 1.711 178.206 176.519 -0.040 0.000 1.196 435 W CA 1.222 58.551 57.345 -0.027 0.000 1.307 435 W CB -0.602 28.846 29.460 -0.021 0.000 1.157 435 W HN 0.219 nan 8.180 nan 0.000 0.483 436 L N 1.322 122.537 121.223 -0.013 0.000 1.991 436 L HA -0.319 4.021 4.340 0.000 0.000 0.221 436 L C 2.198 178.862 176.870 -0.343 0.000 1.079 436 L CA 2.721 57.380 54.840 -0.302 0.000 0.778 436 L CB -1.275 40.679 42.059 -0.174 0.000 0.893 436 L HN 0.210 nan 8.230 nan 0.000 0.437 437 E N -0.699 119.382 120.200 -0.198 0.000 2.055 437 E HA -0.278 4.072 4.350 0.000 0.000 0.209 437 E C 1.924 178.416 176.600 -0.181 0.000 1.036 437 E CA 1.447 57.760 56.400 -0.145 0.000 0.849 437 E CB -0.550 29.105 29.700 -0.075 0.000 0.767 437 E HN 0.708 nan 8.360 nan 0.000 0.461 438 G N 0.845 109.522 108.800 -0.205 0.000 2.556 438 G HA2 -0.393 3.567 3.960 0.000 0.000 0.220 438 G HA3 -0.393 3.567 3.960 0.000 0.000 0.220 438 G C 1.540 176.265 174.900 -0.292 0.000 1.156 438 G CA 1.401 46.375 45.100 -0.211 0.000 0.766 438 G HN 0.170 nan 8.290 nan 0.000 0.583 439 Q N 0.382 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 439 Q C 2.541 178.374 176.000 -0.278 0.000 0.976 439 Q CA 1.682 57.158 55.803 -0.545 0.000 0.858 439 Q CB -0.290 27.869 28.738 -0.965 0.000 0.907 439 Q HN 0.792 nan 8.270 nan 0.000 0.433 440 I N -3.182 117.256 120.570 -0.220 0.000 2.494 440 I HA 0.035 4.205 4.170 0.000 0.000 0.250 440 I C 2.099 178.185 176.117 -0.051 0.000 1.112 440 I CA 0.718 61.951 61.300 -0.112 0.000 1.438 440 I CB -0.468 37.475 38.000 -0.094 0.000 1.111 440 I HN 0.121 nan 8.210 nan 0.000 0.431 441 I N 2.026 122.575 120.570 -0.034 0.000 2.657 441 I HA -0.284 3.887 4.170 0.000 0.000 0.261 441 I C 1.635 177.806 176.117 0.089 0.000 1.212 441 I CA 1.601 62.938 61.300 0.061 0.000 1.453 441 I CB -0.303 37.753 38.000 0.093 0.000 1.092 441 I HN 0.265 nan 8.210 nan 0.000 0.452 442 D N 0.854 121.265 120.400 0.019 0.000 2.120 442 D HA -0.112 4.529 4.640 0.000 0.000 0.202 442 D C 2.101 178.436 176.300 0.059 0.000 0.972 442 D CA 0.768 54.794 54.000 0.043 0.000 0.837 442 D CB -0.090 40.709 40.800 -0.001 0.000 0.989 442 D HN 0.199 nan 8.370 nan 0.000 0.469 443 K N 0.855 121.282 120.400 0.044 0.000 2.063 443 K HA -0.082 4.238 4.320 0.000 0.000 0.208 443 K C 2.313 178.971 176.600 0.096 0.000 1.048 443 K CA 0.423 56.786 56.287 0.126 0.000 0.928 443 K CB -0.582 31.986 32.500 0.114 0.000 0.713 443 K HN 0.284 nan 8.250 nan 0.000 0.442 444 I N 0.891 121.442 120.570 -0.031 0.000 2.163 444 I HA -0.319 3.851 4.170 0.000 0.000 0.243 444 I C 2.176 178.196 176.117 -0.160 0.000 1.085 444 I CA 1.678 62.869 61.300 -0.180 0.000 1.347 444 I CB -0.346 37.331 38.000 -0.538 0.000 1.044 444 I HN 0.185 nan 8.210 nan 0.000 0.408 445 D N 0.539 120.877 120.400 -0.102 0.000 2.117 445 D HA -0.196 4.444 4.640 0.000 0.000 0.198 445 D C 2.363 178.733 176.300 0.117 0.000 0.982 445 D CA 0.961 55.043 54.000 0.137 0.000 0.828 445 D CB -0.010 40.971 40.800 0.303 0.000 0.967 445 D HN -0.039 nan 8.370 nan 0.000 0.464 446 R N -0.652 119.903 120.500 0.092 0.000 2.152 446 R HA -0.169 4.171 4.340 0.000 0.000 0.232 446 R C 1.921 178.226 176.300 0.008 0.000 1.117 446 R CA 0.872 57.035 56.100 0.104 0.000 0.981 446 R CB -0.542 29.871 30.300 0.189 0.000 0.870 446 R HN 0.403 nan 8.270 nan 0.000 0.451 447 Y N -0.280 119.777 120.300 -0.405 0.000 2.243 447 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 447 Y C 1.621 177.299 175.900 -0.369 0.000 1.124 447 Y CA 1.147 58.707 58.100 -0.900 0.000 1.159 447 Y CB -0.685 36.821 38.460 -1.591 0.000 1.008 447 Y HN -0.036 nan 8.280 nan 0.000 0.527 448 Y N 0.916 120.916 120.300 -0.501 0.000 2.145 448 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 448 Y C 2.885 178.628 175.900 -0.261 0.000 1.145 448 Y CA 2.725 60.586 58.100 -0.398 0.000 1.148 448 Y CB -0.744 37.657 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.933 112.645 114.554 0.039 0.000 2.684 449 T HA -0.215 4.135 4.350 0.000 0.000 0.267 449 T C 1.633 176.309 174.700 -0.039 0.000 1.036 449 T CA 1.754 63.866 62.100 0.020 0.000 1.148 449 T CB -0.460 68.437 68.868 0.050 0.000 0.863 449 T HN 0.376 nan 8.240 nan 0.000 0.436 450 E N 1.061 121.221 120.200 -0.067 0.000 2.028 450 E HA -0.096 4.254 4.350 0.000 0.000 0.190 450 E C 1.613 178.150 176.600 -0.105 0.000 0.984 450 E CA 1.379 57.752 56.400 -0.045 0.000 0.800 450 E CB -0.007 29.714 29.700 0.036 0.000 0.758 450 E HN 0.525 nan 8.360 nan 0.000 0.448 451 D N -1.167 119.071 120.400 -0.270 0.000 2.417 451 D HA 0.036 4.676 4.640 0.000 0.000 0.207 451 D C 1.320 177.409 176.300 -0.352 0.000 1.075 451 D CA 0.232 54.071 54.000 -0.268 0.000 0.851 451 D CB 1.086 41.774 40.800 -0.188 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.266 119.911 119.914 -0.447 0.000 2.996 452 V HA 0.076 4.196 4.120 0.000 0.000 0.235 452 V C 0.505 176.493 176.094 -0.176 0.000 1.205 452 V CA 0.096 62.176 62.300 -0.368 0.000 1.225 452 V CB 0.298 31.757 31.823 -0.608 0.000 0.995 452 V HN -0.006 nan 8.190 nan 0.000 0.484 453 E N 1.760 121.895 120.200 -0.107 0.000 1.774 453 E HA 0.441 4.791 4.350 0.000 0.000 0.265 453 E C -0.901 175.648 176.600 -0.086 0.000 1.207 453 E CA 0.332 56.701 56.400 -0.052 0.000 1.054 453 E CB -0.033 29.684 29.700 0.028 0.000 1.074 453 E HN 0.453 nan 8.360 nan 0.000 0.433 454 I N 1.089 121.570 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.306 4.170 0.000 0.000 0.295 454 I C -0.826 175.208 176.117 -0.137 0.000 1.610 454 I CA -0.904 60.349 61.300 -0.078 0.000 0.986 454 I CB 1.550 39.542 38.000 -0.012 0.000 1.402 454 I HN 0.182 nan 8.210 nan 0.000 0.500 455 F N 5.101 125.055 119.950 0.006 0.000 2.467 455 F HA 0.253 4.780 4.527 0.000 0.000 0.362 455 F C 1.367 177.170 175.800 0.006 0.000 1.090 455 F CA 0.447 58.446 58.000 -0.001 0.000 1.202 455 F CB 0.271 39.274 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.168 118.613 118.700 0.135 0.000 2.900 456 N HA -0.239 4.501 4.740 0.000 0.000 0.240 456 N C 0.284 175.849 175.510 0.090 0.000 0.953 456 N CA 0.943 54.058 53.050 0.109 0.000 0.950 456 N CB -1.090 37.467 38.487 0.116 0.000 1.102 456 N HN 0.462 nan 8.380 nan 0.000 0.593 457 S N 0.026 115.757 115.700 0.050 0.000 2.600 457 S HA 0.532 5.002 4.470 0.000 0.000 0.265 457 S C 0.496 175.100 174.600 0.006 0.000 1.325 457 S CA 0.190 58.403 58.200 0.022 0.000 1.002 457 S CB 0.885 64.072 63.200 -0.023 0.000 0.921 457 S HN 0.437 nan 8.310 nan 0.000 0.554 458 S N 1.257 116.945 115.700 -0.021 0.000 2.627 458 S HA 0.653 5.123 4.470 0.000 0.000 0.283 458 S C -1.062 173.483 174.600 -0.093 0.000 1.127 458 S CA -0.803 57.362 58.200 -0.058 0.000 0.863 458 S CB 1.083 64.216 63.200 -0.111 0.000 1.121 458 S HN 0.572 nan 8.310 nan 0.000 0.479 459 F N 1.714 121.522 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.199 4.527 0.000 0.000 0.350 459 F C -0.013 175.688 175.800 -0.164 0.000 1.114 459 F CA -0.477 57.396 58.000 -0.211 0.000 1.135 459 F CB 0.668 39.545 39.000 -0.206 0.000 1.120 459 F HN 0.877 nan 8.300 nan 0.000 0.495 460 A N 7.510 129.911 122.820 -0.698 0.000 2.323 460 A HA 0.274 4.594 4.320 0.000 0.000 0.305 460 A C 1.087 178.172 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.974 52.037 -0.564 0.000 0.804 460 A CB 0.763 19.578 19.000 -0.308 0.000 1.152 460 A HN 0.972 nan 8.150 nan 0.000 0.487 461 K N 1.749 121.770 120.400 -0.632 0.000 2.160 461 K HA -0.197 4.123 4.320 0.000 0.000 0.206 461 K C 1.607 178.023 176.600 -0.307 0.000 1.047 461 K CA 2.264 58.323 56.287 -0.379 0.000 0.930 461 K CB -0.052 32.447 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.425 115.968 115.700 -0.261 0.000 2.423 462 S HA -0.110 4.360 4.470 0.000 0.000 0.231 462 S C 1.873 176.317 174.600 -0.259 0.000 1.014 462 S CA 1.064 59.144 58.200 -0.199 0.000 0.965 462 S CB -0.069 63.044 63.200 -0.144 0.000 0.785 462 S HN 0.324 nan 8.310 nan 0.000 0.495 463 K N 1.421 121.581 120.400 -0.400 0.000 2.021 463 K HA 0.094 4.414 4.320 0.000 0.000 0.205 463 K C 2.440 178.669 176.600 -0.618 0.000 1.047 463 K CA 1.315 57.317 56.287 -0.476 0.000 0.943 463 K CB -0.293 31.866 32.500 -0.568 0.000 0.725 463 K HN 0.585 nan 8.250 nan 0.000 0.439 464 M N 0.013 119.040 119.600 -0.955 0.000 2.213 464 M HA -0.101 4.379 4.480 0.000 0.000 0.263 464 M C 1.468 177.618 176.300 -0.249 0.000 1.062 464 M CA 1.612 56.457 55.300 -0.757 0.000 1.105 464 M CB -0.300 32.001 32.600 -0.499 0.000 1.385 464 M HN 0.013 nan 8.290 nan 0.000 0.417 465 L N 0.715 121.815 121.223 -0.205 0.000 2.083 465 L HA -0.134 4.207 4.340 0.000 0.000 0.209 465 L C 3.014 179.833 176.870 -0.085 0.000 1.083 465 L CA 1.904 56.685 54.840 -0.098 0.000 0.752 465 L CB -1.074 40.936 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.566 111.918 114.554 -0.117 0.000 2.915 466 T HA -0.208 4.142 4.350 0.000 0.000 0.269 466 T C 1.732 176.358 174.700 -0.122 0.000 1.071 466 T CA 0.940 62.971 62.100 -0.115 0.000 1.132 466 T CB -0.354 68.431 68.868 -0.138 0.000 0.878 466 T HN 0.278 nan 8.240 nan 0.000 0.479 467 Y N 1.140 121.306 120.300 -0.223 0.000 2.133 467 Y HA -0.026 4.524 4.550 0.000 0.000 0.287 467 Y C 2.866 178.693 175.900 -0.122 0.000 1.134 467 Y CA 1.340 59.341 58.100 -0.164 0.000 1.133 467 Y CB -0.434 37.923 38.460 -0.173 0.000 0.987 467 Y HN 0.044 nan 8.280 nan 0.000 0.502 468 V N 0.269 120.209 119.914 0.044 0.000 2.252 468 V HA -0.366 3.754 4.120 0.000 0.000 0.249 468 V C 1.782 177.854 176.094 -0.036 0.000 1.056 468 V CA 2.239 64.536 62.300 -0.004 0.000 1.022 468 V CB -0.712 31.106 31.823 -0.008 0.000 0.641 468 V HN 0.376 nan 8.190 nan 0.000 0.445 469 D N -0.238 120.134 120.400 -0.047 0.000 2.203 469 D HA -0.201 4.439 4.640 0.000 0.000 0.199 469 D C 1.837 178.077 176.300 -0.100 0.000 0.997 469 D CA 1.627 55.590 54.000 -0.060 0.000 0.863 469 D CB -0.351 40.409 40.800 -0.067 0.000 0.928 469 D HN 0.495 nan 8.370 nan 0.000 0.458 470 D N -0.841 119.483 120.400 -0.127 0.000 2.355 470 D HA 0.106 4.746 4.640 0.000 0.000 0.218 470 D C 1.650 177.849 176.300 -0.168 0.000 1.004 470 D CA 0.445 54.335 54.000 -0.184 0.000 0.880 470 D CB 0.015 40.671 40.800 -0.240 0.000 0.911 470 D HN 0.088 nan 8.370 nan 0.000 0.528 471 A N -0.417 122.334 122.820 -0.116 0.000 2.119 471 A HA 0.109 4.430 4.320 0.000 0.000 0.217 471 A C 0.648 178.172 177.584 -0.100 0.000 1.153 471 A CA 0.689 52.665 52.037 -0.102 0.000 0.692 471 A CB 0.067 19.006 19.000 -0.101 0.000 0.799 471 A HN 0.287 nan 8.150 nan 0.000 0.458 472 D N -4.800 115.542 120.400 -0.096 0.000 2.622 472 D HA 0.428 5.068 4.640 0.000 0.000 0.255 472 D C -0.333 175.925 176.300 -0.071 0.000 1.246 472 D CA -0.578 53.421 54.000 -0.002 0.000 0.795 472 D CB 0.693 41.529 40.800 0.061 0.000 1.369 472 D HN 0.118 nan 8.370 nan 0.000 0.425 473 H N -0.491 118.625 119.070 0.076 0.000 2.536 473 H HA 0.243 4.799 4.556 0.000 0.000 0.276 473 H C 0.774 176.144 175.328 0.069 0.000 1.019 473 H CA 0.570 56.653 56.048 0.058 0.000 1.159 473 H CB 0.549 30.341 29.762 0.049 0.000 1.373 473 H HN 0.093 nan 8.280 nan 0.000 0.584 474 S N -0.141 115.650 115.700 0.151 0.000 2.819 474 S HA 0.120 4.590 4.470 0.000 0.000 0.249 474 S C -0.230 174.469 174.600 0.166 0.000 1.030 474 S CA -0.395 57.904 58.200 0.165 0.000 1.052 474 S CB 0.213 63.536 63.200 0.204 0.000 1.017 474 S HN 0.004 nan 8.310 nan 0.000 0.576 475 V N 3.137 123.112 119.914 0.102 0.000 2.218 475 V HA 0.404 4.524 4.120 0.000 0.000 0.261 475 V C 1.254 177.387 176.094 0.065 0.000 1.142 475 V CA -0.209 62.148 62.300 0.096 0.000 0.965 475 V CB 0.158 32.000 31.823 0.032 0.000 1.190 475 V HN 0.531 nan 8.190 nan 0.000 0.478 476 I N 2.584 123.204 120.570 0.083 0.000 2.335 476 I HA -0.023 4.147 4.170 0.000 0.000 0.251 476 I C 1.229 177.363 176.117 0.028 0.000 1.129 476 I CA 1.682 63.011 61.300 0.048 0.000 1.402 476 I CB 0.195 38.220 38.000 0.042 0.000 1.069 476 I HN 0.730 nan 8.210 nan 0.000 0.424 477 G N -0.472 108.351 108.800 0.038 0.000 2.433 477 G HA2 0.381 4.341 3.960 0.000 0.000 0.306 477 G HA3 0.381 4.341 3.960 0.000 0.000 0.306 477 G C -1.133 173.792 174.900 0.043 0.000 1.627 477 G CA -0.113 45.003 45.100 0.026 0.000 0.893 477 G HN 0.125 nan 8.290 nan 0.000 0.648 478 S N -0.166 115.551 115.700 0.028 0.000 2.677 478 S HA 0.940 5.411 4.470 0.000 0.000 0.304 478 S C 0.199 174.819 174.600 0.032 0.000 1.108 478 S CA 0.165 58.386 58.200 0.036 0.000 0.944 478 S CB 2.150 65.364 63.200 0.023 0.000 1.127 478 S HN 2.187 nan 8.310 nan 0.000 0.511 479 S N -0.409 115.315 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.889 173.736 174.600 0.041 0.000 1.168 479 S CA -0.563 57.659 58.200 0.038 0.000 0.832 479 S CB 1.058 64.287 63.200 0.048 0.000 1.166 479 S HN 2.265 nan 8.310 nan 0.000 0.493 480 A N 0.042 122.888 122.820 0.043 0.000 2.585 480 A HA 0.690 5.011 4.320 0.000 0.000 0.299 480 A C -0.919 176.700 177.584 0.058 0.000 1.047 480 A CA -0.539 51.532 52.037 0.056 0.000 0.723 480 A CB 1.149 20.189 19.000 0.067 0.000 1.275 480 A HN 0.898 nan 8.150 nan 0.000 0.408 481 T N 2.620 117.211 114.554 0.062 0.000 2.881 481 T HA 0.617 4.968 4.350 0.000 0.000 0.291 481 T C -0.215 174.520 174.700 0.059 0.000 0.990 481 T CA -0.209 61.923 62.100 0.053 0.000 0.976 481 T CB 0.402 69.292 68.868 0.037 0.000 0.970 481 T HN 1.036 nan 8.240 nan 0.000 0.438 482 I N 0.995 121.600 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.646 175.482 176.117 0.018 0.000 1.016 482 I CA -0.915 60.413 61.300 0.048 0.000 1.098 482 I CB 1.981 40.024 38.000 0.071 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.067 122.867 119.800 0.001 0.000 2.495 483 Q HA 0.581 4.921 4.340 0.000 0.000 0.287 483 Q C -1.537 174.444 176.000 -0.032 0.000 1.078 483 Q CA -1.088 54.712 55.803 -0.005 0.000 0.793 483 Q CB 3.226 31.982 28.738 0.031 0.000 1.459 483 Q HN 0.667 nan 8.270 nan 0.000 0.422 484 M N 1.780 121.342 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.076 175.235 176.300 0.019 0.000 1.138 484 M CA -0.763 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.631 34.092 32.600 -0.231 0.000 1.639 484 M HN 0.247 nan 8.290 nan 0.000 0.451 485 V N 3.048 122.985 119.914 0.038 0.000 2.407 485 V HA 0.497 4.618 4.120 0.000 0.000 0.291 485 V C -0.498 175.703 176.094 0.178 0.000 1.018 485 V CA -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.442 33.042 31.823 -0.373 0.000 0.996 485 V HN 0.741 nan 8.190 nan 0.000 0.426 486 R N 2.651 123.256 120.500 0.175 0.000 2.294 486 R HA 0.462 4.802 4.340 0.000 0.000 0.319 486 R C -0.174 176.175 176.300 0.080 0.000 0.984 486 R CA -0.210 55.956 56.100 0.109 0.000 0.861 486 R CB 1.047 31.285 30.300 -0.103 0.000 1.104 486 R HN 0.762 nan 8.270 nan 0.000 0.451 487 E N 2.886 123.192 120.200 0.176 0.000 2.089 487 E HA 0.166 4.516 4.350 0.000 0.000 0.284 487 E C -0.687 175.973 176.600 0.100 0.000 1.023 487 E CA -0.492 56.002 56.400 0.156 0.000 0.819 487 E CB 1.350 31.216 29.700 0.277 0.000 1.076 487 E HN 0.248 nan 8.360 nan 0.000 0.396 488 V N 4.594 124.550 119.914 0.070 0.000 2.488 488 V HA -0.045 4.075 4.120 0.000 0.000 0.277 488 V C 1.306 177.426 176.094 0.043 0.000 1.046 488 V CA -0.189 62.138 62.300 0.045 0.000 0.986 488 V CB 1.244 33.124 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.995 122.795 119.800 0.001 0.000 2.046 489 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 489 Q C 0.718 176.726 176.000 0.013 0.000 0.975 489 Q CA 1.223 57.023 55.803 -0.005 0.000 0.836 489 Q CB 0.083 28.798 28.738 -0.040 0.000 0.896 489 Q HN 0.767 nan 8.270 nan 0.000 0.428 490 N N -0.308 118.383 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 4.740 0.000 0.000 0.284 490 N C 0.167 175.678 175.510 0.002 0.000 1.025 490 N CA -0.394 52.657 53.050 0.001 0.000 0.885 490 N CB 0.909 39.341 38.487 -0.092 0.000 1.339 490 N HN -0.034 nan 8.380 nan 0.000 0.487 491 F N 3.107 123.038 119.950 -0.031 0.000 2.325 491 F HA 0.116 4.643 4.527 0.000 0.000 0.299 491 F C 1.386 177.241 175.800 0.092 0.000 1.090 491 F CA 0.435 58.427 58.000 -0.013 0.000 1.392 491 F CB -0.620 38.186 39.000 -0.324 0.000 1.053 491 F HN 0.546 nan 8.300 nan 0.000 0.521 492 Y N 2.614 122.157 120.300 -1.262 0.000 2.220 492 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 492 Y C 0.477 176.142 175.900 -0.391 0.000 1.129 492 Y CA 1.298 58.751 58.100 -1.078 0.000 1.161 492 Y CB -0.012 37.799 38.460 -1.083 0.000 0.997 492 Y HN 0.198 nan 8.280 nan 0.000 0.522 493 K N -0.914 119.267 120.400 -0.365 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.549 175.548 176.600 -0.839 0.000 0.932 493 K CA -0.521 55.393 56.287 -0.622 0.000 0.812 493 K CB 1.415 33.706 32.500 -0.348 0.000 1.326 493 K HN -0.042 nan 8.250 nan 0.000 0.433 494 T N -0.151 113.604 114.554 -1.331 0.000 2.734 494 T HA 0.194 4.544 4.350 0.000 0.000 0.314 494 T C -2.164 172.176 174.700 -0.601 0.000 1.057 494 T CA -1.054 60.397 62.100 -1.082 0.000 1.047 494 T CB -0.204 67.967 68.868 -1.162 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.060 nan 4.420 nan 0.000 0.269 495 P C 1.300 178.547 177.300 -0.089 0.000 1.217 495 P CA -0.258 62.716 63.100 -0.210 0.000 0.783 495 P CB 0.407 32.001 31.700 -0.176 0.000 0.898 496 E N 1.564 121.746 120.200 -0.030 0.000 2.200 496 E HA -0.317 4.033 4.350 0.000 0.000 0.211 496 E C 1.376 178.019 176.600 0.073 0.000 1.048 496 E CA 2.647 59.075 56.400 0.048 0.000 0.851 496 E CB -1.654 28.048 29.700 0.003 0.000 0.747 496 E HN 0.482 nan 8.360 nan 0.000 0.462 497 A N 1.130 123.960 122.820 0.016 0.000 1.922 497 A HA 0.548 4.868 4.320 0.000 0.000 0.216 497 A C 1.406 179.003 177.584 0.022 0.000 1.370 497 A CA 1.323 53.362 52.037 0.003 0.000 0.627 497 A CB -0.194 18.792 19.000 -0.024 0.000 1.060 497 A HN 0.562 nan 8.150 nan 0.000 0.487 498 G N -1.709 107.073 108.800 -0.029 0.000 2.494 498 G HA2 0.460 4.420 3.960 0.000 0.000 0.308 498 G HA3 0.460 4.420 3.960 0.000 0.000 0.308 498 G C -1.736 173.068 174.900 -0.160 0.000 1.263 498 G CA 0.137 45.203 45.100 -0.057 0.000 0.840 498 G HN 0.962 nan 8.290 nan 0.000 0.479 499 I N 0.331 120.779 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.349 175.635 176.117 -0.222 0.000 1.001 499 I CA -1.178 59.976 61.300 -0.243 0.000 1.119 499 I CB 1.459 39.271 38.000 -0.314 0.000 1.289 499 I HN 0.733 nan 8.210 nan 0.000 0.438 500 K N 4.497 124.759 120.400 -0.230 0.000 2.435 500 K HA 0.425 4.746 4.320 0.000 0.000 0.251 500 K C -1.066 175.407 176.600 -0.212 0.000 0.954 500 K CA -0.594 55.586 56.287 -0.178 0.000 0.820 500 K CB 1.350 33.807 32.500 -0.073 0.000 1.292 500 K HN 0.481 nan 8.250 nan 0.000 0.436 501 Y N 0.840 121.137 120.300 -0.004 0.000 2.462 501 Y HA 0.095 4.645 4.550 0.000 0.000 0.261 501 Y C -0.034 175.880 175.900 0.023 0.000 1.146 501 Y CA -0.069 58.036 58.100 0.009 0.000 1.283 501 Y CB 0.163 38.639 38.460 0.027 0.000 1.090 501 Y HN 0.762 nan 8.280 nan 0.000 0.526 502 N N 0.792 119.579 118.700 0.145 0.000 2.708 502 N HA -0.251 4.489 4.740 0.000 0.000 0.251 502 N C -1.057 174.563 175.510 0.184 0.000 1.123 502 N CA 1.055 54.177 53.050 0.120 0.000 0.739 502 N CB -1.517 37.026 38.487 0.094 0.000 1.113 502 N HN 0.411 nan 8.380 nan 0.000 0.561 503 N N -0.174 118.651 118.700 0.208 0.000 2.598 503 N HA 0.133 4.873 4.740 0.000 0.000 0.263 503 N C -1.129 174.477 175.510 0.160 0.000 1.254 503 N CA -0.526 52.646 53.050 0.203 0.000 0.863 503 N CB 1.342 39.942 38.487 0.188 0.000 1.586 503 N HN -0.057 nan 8.380 nan 0.000 0.491 504 Q N 1.855 121.739 119.800 0.140 0.000 2.295 504 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 504 Q C -0.135 175.921 176.000 0.094 0.000 0.976 504 Q CA -0.247 55.632 55.803 0.127 0.000 0.923 504 Q CB 0.425 29.236 28.738 0.121 0.000 1.185 504 Q HN 0.569 nan 8.270 nan 0.000 0.410 505 I N -0.546 120.091 120.570 0.112 0.000 3.062 505 I HA 0.544 4.714 4.170 0.000 0.000 0.316 505 I C -0.303 175.921 176.117 0.179 0.000 1.041 505 I CA -1.078 60.273 61.300 0.084 0.000 1.069 505 I CB 1.441 39.449 38.000 0.013 0.000 1.300 505 I HN 0.340 nan 8.210 nan 0.000 0.518 506 K N 0.888 121.370 120.400 0.137 0.000 2.209 506 K HA 0.302 4.622 4.320 0.000 0.000 0.238 506 K C -0.927 175.769 176.600 0.160 0.000 1.028 506 K CA -0.752 55.598 56.287 0.105 0.000 0.935 506 K CB 0.334 32.865 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.451 120.851 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.092 176.455 176.300 0.105 0.000 1.120 507 D CA 0.507 54.478 54.000 -0.049 0.000 0.890 507 D CB 0.621 41.332 40.800 -0.148 0.000 1.201 507 D HN 0.487 nan 8.370 nan 0.000 0.433 508 R N 0.138 120.759 120.500 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.540 177.933 176.300 0.155 0.000 1.120 508 R CA 1.155 57.360 56.100 0.176 0.000 1.244 508 R CB -1.927 28.441 30.300 0.113 0.000 1.799 508 R HN 0.355 nan 8.270 nan 0.000 0.559 509 S N 0.231 116.035 115.700 0.174 0.000 2.355 509 S HA 0.012 4.482 4.470 0.000 0.000 0.222 509 S C 1.022 175.694 174.600 0.120 0.000 1.031 509 S CA 0.745 59.020 58.200 0.124 0.000 0.993 509 S CB 0.040 63.310 63.200 0.118 0.000 0.859 509 S HN 0.374 nan 8.310 nan 0.000 0.453 510 M N 2.736 122.420 119.600 0.140 0.000 2.390 510 M HA 0.035 4.515 4.480 0.000 0.000 0.353 510 M C -0.938 175.439 176.300 0.128 0.000 1.623 510 M CA 0.725 56.113 55.300 0.147 0.000 1.065 510 M CB -0.266 32.419 32.600 0.141 0.000 2.025 510 M HN 0.509 nan 8.290 nan 0.000 0.461 511 E N 3.667 123.965 120.200 0.162 0.000 2.343 511 E HA 0.401 4.751 4.350 0.000 0.000 0.286 511 E C -1.195 175.541 176.600 0.226 0.000 0.915 511 E CA -0.938 55.544 56.400 0.137 0.000 0.784 511 E CB 0.937 30.707 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.563 118.351 115.700 0.146 0.000 2.634 512 S HA 0.270 4.740 4.470 0.000 0.000 0.261 512 S C 0.407 175.152 174.600 0.243 0.000 1.271 512 S CA -0.171 58.149 58.200 0.199 0.000 0.985 512 S CB 0.376 63.665 63.200 0.149 0.000 0.968 512 S HN 0.731 nan 8.310 nan 0.000 0.568 513 N N -0.149 118.731 118.700 0.299 0.000 2.374 513 N HA 0.397 5.137 4.740 0.000 0.000 0.284 513 N C -0.363 175.179 175.510 0.053 0.000 1.280 513 N CA -0.321 52.859 53.050 0.218 0.000 0.963 513 N CB -0.319 38.339 38.487 0.285 0.000 1.141 513 N HN 0.805 nan 8.380 nan 0.000 0.565 514 T N -2.537 112.012 114.554 -0.008 0.000 2.875 514 T HA 0.610 4.960 4.350 0.000 0.000 0.284 514 T C -0.541 174.119 174.700 -0.068 0.000 0.995 514 T CA -0.848 61.137 62.100 -0.191 0.000 1.060 514 T CB -0.084 68.701 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.007 118.956 119.950 0.021 0.000 2.578 515 F HA 0.693 5.221 4.527 0.000 0.000 0.311 515 F C -0.275 175.565 175.800 0.067 0.000 1.094 515 F CA -1.396 56.609 58.000 0.007 0.000 0.923 515 F CB 1.141 40.099 39.000 -0.069 0.000 1.230 515 F HN 0.506 nan 8.300 nan 0.000 0.450 516 S N 2.973 118.824 115.700 0.251 0.000 2.516 516 S HA 0.247 4.717 4.470 0.000 0.000 0.282 516 S C -0.795 173.966 174.600 0.269 0.000 1.286 516 S CA -0.365 57.931 58.200 0.160 0.000 1.066 516 S CB 0.168 63.399 63.200 0.052 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.343 123.299 119.950 0.010 0.000 2.422 517 F HA 0.522 5.049 4.527 0.000 0.000 0.333 517 F C -0.081 175.508 175.800 -0.352 0.000 1.095 517 F CA -1.238 56.688 58.000 -0.123 0.000 1.038 517 F CB 0.912 39.877 39.000 -0.059 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.990 120.911 118.700 -1.298 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.529 175.183 175.510 -1.427 0.000 0.984 518 N CA 0.219 52.629 53.050 -1.067 0.000 0.935 518 N CB 1.182 39.334 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.716 117.734 115.700 -1.138 0.000 2.363 519 S HA -0.001 4.469 4.470 0.000 0.000 0.218 519 S C 1.374 175.787 174.600 -0.312 0.000 1.035 519 S CA 1.384 59.237 58.200 -0.579 0.000 1.043 519 S CB -0.544 62.572 63.200 -0.140 0.000 0.986 519 S HN 0.787 nan 8.310 nan 0.000 0.423 520 G N 0.426 109.092 108.800 -0.225 0.000 2.425 520 G HA2 -0.069 3.891 3.960 0.000 0.000 0.177 520 G HA3 -0.069 3.891 3.960 0.000 0.000 0.177 520 G C 0.043 174.898 174.900 -0.075 0.000 0.999 520 G CA -0.315 44.702 45.100 -0.139 0.000 0.723 520 G HN 0.643 nan 8.290 nan 0.000 0.491 521 R N 0.912 121.381 120.500 -0.051 0.000 2.560 521 R HA 0.585 4.926 4.340 0.000 0.000 0.270 521 R C 0.540 176.825 176.300 -0.026 0.000 1.074 521 R CA -0.357 55.733 56.100 -0.018 0.000 1.140 521 R CB 0.721 31.030 30.300 0.015 0.000 1.073 521 R HN 0.232 nan 8.270 nan 0.000 0.527 522 K N 1.083 121.475 120.400 -0.014 0.000 2.098 522 K HA 0.148 4.469 4.320 0.000 0.000 0.261 522 K C 0.006 176.603 176.600 -0.005 0.000 0.987 522 K CA -0.437 55.842 56.287 -0.015 0.000 0.916 522 K CB 1.905 34.397 32.500 -0.012 0.000 1.039 522 K HN 0.444 nan 8.250 nan 0.000 0.455 523 V N 2.126 122.036 119.914 -0.007 0.000 3.431 523 V HA -0.006 4.114 4.120 0.000 0.000 0.253 523 V C -0.140 175.955 176.094 0.001 0.000 1.184 523 V CA 0.152 62.453 62.300 0.001 0.000 1.104 523 V CB -0.017 31.806 31.823 -0.001 0.000 0.799 523 V HN 0.642 nan 8.190 nan 0.000 0.462 524 V N 3.580 123.492 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.524 175.570 176.094 -0.001 0.000 0.667 524 V CA 1.119 63.417 62.300 -0.002 0.000 0.844 524 V CB -1.931 29.892 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.085 121.783 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.249 4.740 0.000 0.000 0.275 525 N C -1.976 173.532 175.510 -0.003 0.000 1.053 525 N CA -2.654 50.395 53.050 -0.002 0.000 0.876 525 N CB 2.258 40.744 38.487 -0.002 0.000 1.284 525 N HN 0.144 nan 8.380 nan 0.000 0.518 526 P HA -0.036 nan 4.420 nan 0.000 0.228 526 P C 0.058 177.356 177.300 -0.003 0.000 1.151 526 P CA 0.851 63.950 63.100 -0.003 0.000 0.770 526 P CB 0.393 32.092 31.700 -0.002 0.000 0.786 527 D N -1.534 118.865 120.400 -0.003 0.000 2.097 527 D HA -0.109 4.531 4.640 0.000 0.000 0.195 527 D C 1.240 177.537 176.300 -0.004 0.000 0.989 527 D CA 1.503 55.501 54.000 -0.003 0.000 0.827 527 D CB -0.792 40.006 40.800 -0.002 0.000 0.966 527 D HN 0.097 nan 8.370 nan 0.000 0.456 528 T N -0.872 113.678 114.554 -0.005 0.000 3.327 528 T HA 0.540 4.890 4.350 0.000 0.000 0.244 528 T C 0.516 175.211 174.700 -0.008 0.000 1.074 528 T CA 0.284 62.380 62.100 -0.007 0.000 1.156 528 T CB -0.687 68.176 68.868 -0.009 0.000 1.087 528 T HN 0.312 nan 8.240 nan 0.000 0.575 529 G N 1.766 110.562 108.800 -0.007 0.000 2.947 529 G HA2 -0.176 3.784 3.960 0.000 0.000 0.251 529 G HA3 -0.176 3.784 3.960 0.000 0.000 0.251 529 G C 0.141 175.037 174.900 -0.007 0.000 1.481 529 G CA 0.147 45.243 45.100 -0.007 0.000 1.006 529 G HN 0.587 nan 8.290 nan 0.000 0.561 530 L N 0.585 121.803 121.223 -0.008 0.000 3.284 530 L HA 0.525 4.865 4.340 0.000 0.000 0.294 530 L C 0.173 177.037 176.870 -0.009 0.000 1.183 530 L CA 0.239 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.110 43.165 42.059 -0.007 0.000 1.513 530 L HN 0.440 nan 8.230 nan 0.000 0.601 531 E N 0.888 121.080 120.200 -0.012 0.000 2.367 531 E HA 0.262 4.613 4.350 0.000 0.000 0.292 531 E C -1.130 175.458 176.600 -0.020 0.000 0.900 531 E CA -0.276 56.115 56.400 -0.016 0.000 0.807 531 E CB 2.361 32.050 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.262 121.450 120.200 -0.021 0.000 2.227 532 E HA 0.275 4.625 4.350 0.000 0.000 0.268 532 E C -0.949 175.628 176.600 -0.038 0.000 0.990 532 E CA -0.560 55.823 56.400 -0.028 0.000 0.856 532 E CB 1.487 31.173 29.700 -0.023 0.000 1.159 532 E HN 0.318 nan 8.360 nan 0.000 0.401 533 D N 1.433 121.799 120.400 -0.057 0.000 2.477 533 D HA 0.165 4.806 4.640 0.000 0.000 0.239 533 D C -0.652 175.588 176.300 -0.101 0.000 1.102 533 D CA -0.622 53.328 54.000 -0.082 0.000 0.901 533 D CB 0.802 41.539 40.800 -0.106 0.000 1.026 533 D HN 0.025 nan 8.370 nan 0.000 0.515 534 V N 4.181 124.050 119.914 -0.076 0.000 2.621 534 V HA -0.114 4.006 4.120 0.000 0.000 0.300 534 V C -0.076 175.920 176.094 -0.164 0.000 1.031 534 V CA 0.708 62.970 62.300 -0.064 0.000 1.210 534 V CB -0.463 31.349 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.620 127.758 121.223 -0.142 0.000 2.415 535 L HA 0.573 4.913 4.340 0.000 0.000 0.268 535 L C -0.611 176.191 176.870 -0.113 0.000 0.984 535 L CA -1.126 53.561 54.840 -0.255 0.000 0.853 535 L CB 0.734 42.664 42.059 -0.214 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.449 118.864 120.300 0.022 0.000 2.360 536 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 536 Y C 0.044 175.953 175.900 0.016 0.000 1.039 536 Y CA -1.233 56.878 58.100 0.019 0.000 1.109 536 Y CB 0.750 39.218 38.460 0.014 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.582 122.078 120.400 0.160 0.000 2.341 537 D HA 0.342 4.982 4.640 0.000 0.000 0.235 537 D C -0.797 175.482 176.300 -0.036 0.000 1.265 537 D CA 0.461 54.481 54.000 0.035 0.000 0.888 537 D CB 1.115 41.903 40.800 -0.020 0.000 1.192 537 D HN 0.512 nan 8.370 nan 0.000 0.462 538 V N -0.082 119.679 119.914 -0.255 0.000 3.106 538 V HA 0.371 4.491 4.120 0.000 0.000 0.280 538 V C -0.740 174.882 176.094 -0.787 0.000 1.525 538 V CA -0.876 61.167 62.300 -0.428 0.000 0.999 538 V CB 2.295 33.920 31.823 -0.331 0.000 1.186 538 V HN 0.746 nan 8.190 nan 0.000 0.448 539 R N 3.953 124.122 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.218 174.923 176.300 -0.264 0.000 1.107 539 R CA -0.942 54.852 56.100 -0.510 0.000 0.978 539 R CB 2.479 32.638 30.300 -0.236 0.000 1.227 539 R HN 0.695 nan 8.270 nan 0.000 0.473 540 I N -0.087 120.383 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.999 175.002 176.117 -0.194 0.000 1.023 540 I CA -1.002 60.160 61.300 -0.230 0.000 1.100 540 I CB 1.771 39.483 38.000 -0.481 0.000 1.238 540 I HN 0.309 nan 8.210 nan 0.000 0.445 541 V N 4.195 124.011 119.914 -0.163 0.000 3.093 541 V HA 0.644 4.764 4.120 0.000 0.000 0.320 541 V C 0.526 176.550 176.094 -0.117 0.000 1.093 541 V CA -0.510 61.736 62.300 -0.090 0.000 1.016 541 V CB 1.841 33.636 31.823 -0.046 0.000 1.096 541 V HN 0.933 nan 8.190 nan 0.000 0.452 542 S N 0.348 116.041 115.700 -0.013 0.000 2.568 542 S HA 0.784 5.254 4.470 0.000 0.000 0.302 542 S C -0.262 174.408 174.600 0.117 0.000 1.082 542 S CA 0.031 58.247 58.200 0.025 0.000 1.009 542 S CB 1.931 65.177 63.200 0.076 0.000 1.069 542 S HN 1.157 nan 8.310 nan 0.000 0.500 543 T N -0.363 114.273 114.554 0.137 0.000 2.889 543 T HA 0.506 4.856 4.350 0.000 0.000 0.278 543 T C -0.656 174.190 174.700 0.243 0.000 0.995 543 T CA -0.783 61.445 62.100 0.213 0.000 0.966 543 T CB 0.347 69.338 68.868 0.205 0.000 1.237 543 T HN 0.595 nan 8.240 nan 0.000 0.591 544 D N 0.987 121.482 120.400 0.159 0.000 2.382 544 D HA 0.219 4.859 4.640 0.000 0.000 0.245 544 D C 0.393 176.697 176.300 0.007 0.000 1.120 544 D CA -0.049 53.968 54.000 0.028 0.000 0.890 544 D CB 0.630 41.438 40.800 0.014 0.000 1.201 544 D HN 0.411 nan 8.370 nan 0.000 0.433 545 R N 1.850 122.223 120.500 -0.211 0.000 2.566 545 R HA -0.025 4.315 4.340 0.000 0.000 0.273 545 R C 0.713 177.010 176.300 -0.004 0.000 0.981 545 R CA 0.027 56.052 56.100 -0.124 0.000 1.091 545 R CB 0.242 30.389 30.300 -0.255 0.000 0.924 545 R HN 0.491 nan 8.270 nan 0.000 0.411 546 D N 1.121 121.555 120.400 0.057 0.000 2.440 546 D HA 0.016 4.656 4.640 0.000 0.000 0.269 546 D C -0.548 175.771 176.300 0.031 0.000 1.249 546 D CA -0.627 53.405 54.000 0.053 0.000 1.055 546 D CB 0.252 41.098 40.800 0.077 0.000 1.104 546 D HN 0.405 nan 8.370 nan 0.000 0.561 547 S N -1.118 114.600 115.700 0.031 0.000 2.531 547 S HA 0.195 4.666 4.470 0.000 0.000 0.279 547 S C 0.659 175.279 174.600 0.034 0.000 1.305 547 S CA -0.151 58.064 58.200 0.025 0.000 1.058 547 S CB 0.738 63.950 63.200 0.021 0.000 0.899 547 S HN 0.872 nan 8.310 nan 0.000 0.493 548 K N 1.043 121.462 120.400 0.032 0.000 3.500 548 K HA -0.225 4.095 4.320 0.000 0.000 0.313 548 K C 0.826 177.462 176.600 0.059 0.000 1.338 548 K CA 1.208 57.520 56.287 0.042 0.000 0.963 548 K CB -2.283 30.241 32.500 0.039 0.000 1.267 548 K HN 2.033 nan 8.250 nan 0.000 0.448 549 G N -0.089 108.750 108.800 0.065 0.000 2.176 549 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 549 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 549 G C 0.048 175.060 174.900 0.187 0.000 0.979 549 G CA 0.309 45.470 45.100 0.101 0.000 0.641 549 G HN 0.319 nan 8.290 nan 0.000 0.530 550 I N 1.241 121.911 120.570 0.167 0.000 2.412 550 I HA 0.635 4.805 4.170 0.000 0.000 0.296 550 I C 1.039 177.309 176.117 0.254 0.000 0.987 550 I CA 0.090 61.516 61.300 0.210 0.000 1.180 550 I CB 1.220 39.299 38.000 0.132 0.000 1.340 550 I HN 0.143 nan 8.210 nan 0.000 0.455 551 G N 5.618 114.620 108.800 0.336 0.000 2.820 551 G HA2 0.573 4.533 3.960 0.000 0.000 0.291 551 G HA3 0.573 4.533 3.960 0.000 0.000 0.291 551 G C -0.709 174.289 174.900 0.164 0.000 1.323 551 G CA -0.490 44.803 45.100 0.322 0.000 1.055 551 G HN 0.407 nan 8.290 nan 0.000 0.520 552 K N 0.200 120.662 120.400 0.103 0.000 2.345 552 K HA 0.399 4.719 4.320 0.000 0.000 0.255 552 K C -0.990 175.566 176.600 -0.074 0.000 0.934 552 K CA -0.680 55.610 56.287 0.005 0.000 0.801 552 K CB 2.428 34.892 32.500 -0.059 0.000 1.137 552 K HN 0.179 nan 8.250 nan 0.000 0.424 553 V N 5.577 125.464 119.914 -0.044 0.000 2.356 553 V HA 0.209 4.329 4.120 0.000 0.000 0.258 553 V C 0.568 176.555 176.094 -0.179 0.000 1.065 553 V CA -0.492 61.757 62.300 -0.085 0.000 0.935 553 V CB -0.385 31.456 31.823 0.029 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.725 124.116 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.874 4.170 0.000 0.000 0.309 554 I C -0.605 175.371 176.117 -0.234 0.000 1.001 554 I CA -0.769 60.337 61.300 -0.324 0.000 1.129 554 I CB 2.045 39.670 38.000 -0.625 0.000 1.308 554 I HN 0.483 nan 8.210 nan 0.000 0.466 555 I N 3.891 124.420 120.570 -0.069 0.000 2.436 555 I HA 0.555 4.725 4.170 0.000 0.000 0.289 555 I C 0.900 177.081 176.117 0.107 0.000 1.010 555 I CA -0.442 60.861 61.300 0.005 0.000 1.098 555 I CB 1.332 39.362 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.258 116.030 108.800 -0.046 0.000 3.365 556 G HA2 -0.086 3.874 3.960 0.000 0.000 0.238 556 G HA3 -0.086 3.874 3.960 0.000 0.000 0.238 556 G C -2.643 171.776 174.900 -0.803 0.000 1.264 556 G CA -0.562 44.350 45.100 -0.313 0.000 0.876 556 G HN 0.478 nan 8.290 nan 0.000 0.610 557 P HA 0.234 nan 4.420 nan 0.000 0.265 557 P C -0.525 176.249 177.300 -0.876 0.000 1.193 557 P CA 0.550 63.046 63.100 -1.007 0.000 0.765 557 P CB 0.277 31.552 31.700 -0.709 0.000 0.823 558 F N 0.748 120.568 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.174 4.527 0.000 0.000 0.329 558 F C 0.390 176.127 175.800 -0.105 0.000 1.090 558 F CA -1.118 56.818 58.000 -0.106 0.000 0.978 558 F CB 1.293 40.302 39.000 0.016 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.055 123.999 122.820 0.207 0.000 3.232 559 A HA 0.523 4.843 4.320 0.000 0.000 0.312 559 A C 0.772 178.456 177.584 0.167 0.000 1.185 559 A CA 0.458 52.565 52.037 0.117 0.000 1.011 559 A CB -0.172 18.871 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.339 116.153 115.700 0.191 0.000 4.151 560 S HA -0.360 4.110 4.470 0.000 0.000 0.533 560 S C 2.038 176.725 174.600 0.145 0.000 1.753 560 S CA 3.227 61.528 58.200 0.169 0.000 4.124 560 S CB -1.699 61.570 63.200 0.115 0.000 0.941 560 S HN 1.864 nan 8.310 nan 0.000 0.454 561 G N 2.211 111.084 108.800 0.122 0.000 2.553 561 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 561 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 561 G C 0.741 175.699 174.900 0.096 0.000 1.195 561 G CA 1.806 46.966 45.100 0.100 0.000 0.779 561 G HN 0.998 nan 8.290 nan 0.000 0.577 562 D N -0.370 120.119 120.400 0.148 0.000 2.371 562 D HA 0.104 4.744 4.640 0.000 0.000 0.234 562 D C 0.435 176.755 176.300 0.034 0.000 1.049 562 D CA 0.042 54.139 54.000 0.162 0.000 0.907 562 D CB -0.064 40.928 40.800 0.320 0.000 0.891 562 D HN 0.211 nan 8.370 nan 0.000 0.531 563 V N 0.917 120.771 119.914 -0.100 0.000 2.444 563 V HA 0.373 4.493 4.120 0.000 0.000 0.294 563 V C 0.252 176.270 176.094 -0.128 0.000 1.022 563 V CA -1.044 61.066 62.300 -0.317 0.000 0.850 563 V CB 1.379 32.687 31.823 -0.859 0.000 0.992 563 V HN 0.241 nan 8.190 nan 0.000 0.426 564 T N 1.447 115.948 114.554 -0.089 0.000 2.794 564 T HA 0.601 4.951 4.350 0.000 0.000 0.296 564 T C -0.379 174.338 174.700 0.028 0.000 0.949 564 T CA -0.529 61.567 62.100 -0.007 0.000 1.101 564 T CB 0.734 69.602 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.392 123.636 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.215 176.427 176.600 0.071 0.000 0.896 565 E CA -0.988 55.475 56.400 0.106 0.000 0.766 565 E CB 1.303 31.093 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.948 120.688 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.770 174.771 175.510 0.051 0.000 1.262 566 N CA -0.904 52.175 53.050 0.049 0.000 0.773 566 N CB 1.497 40.010 38.487 0.042 0.000 1.490 566 N HN 0.466 nan 8.380 nan 0.000 0.486 567 E N 1.057 121.281 120.200 0.040 0.000 2.480 567 E HA -0.095 4.255 4.350 0.000 0.000 0.258 567 E C -0.121 176.504 176.600 0.042 0.000 0.984 567 E CA 0.586 57.008 56.400 0.038 0.000 0.930 567 E CB 0.058 29.776 29.700 0.029 0.000 0.936 567 E HN 0.857 nan 8.360 nan 0.000 0.466 568 N N 3.702 122.430 118.700 0.047 0.000 2.432 568 N HA -0.193 4.547 4.740 0.000 0.000 0.210 568 N C -0.070 175.483 175.510 0.071 0.000 1.660 568 N CA 0.321 53.402 53.050 0.053 0.000 3.341 568 N CB -1.420 37.097 38.487 0.050 0.000 1.487 568 N HN 0.444 nan 8.380 nan 0.000 1.116 569 I N 2.262 122.882 120.570 0.084 0.000 2.278 569 I HA 0.227 4.397 4.170 0.000 0.000 0.300 569 I C -0.230 175.973 176.117 0.143 0.000 1.174 569 I CA 0.403 61.777 61.300 0.123 0.000 1.347 569 I CB 0.006 38.078 38.000 0.119 0.000 1.473 569 I HN 0.318 nan 8.210 nan 0.000 0.595 570 Q N 6.180 126.040 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.452 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.169 55.803 0.036 0.000 0.806 570 Q CB 1.915 30.667 28.738 0.024 0.000 1.419 570 Q HN 0.181 nan 8.270 nan 0.000 0.427 571 P HA -0.148 nan 4.420 nan 0.000 0.263 571 P C -1.390 175.813 177.300 -0.162 0.000 1.168 571 P CA 0.329 63.134 63.100 -0.491 0.000 0.759 571 P CB 0.134 31.664 31.700 -0.283 0.000 0.782 572 Y N 2.516 122.697 120.300 -0.197 0.000 2.346 572 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 572 Y C 0.446 176.372 175.900 0.044 0.000 1.178 572 Y CA 0.500 58.582 58.100 -0.031 0.000 1.331 572 Y CB 0.821 39.283 38.460 0.003 0.000 1.253 572 Y HN 0.279 nan 8.280 nan 0.000 0.529 573 T N 4.366 118.540 114.554 -0.634 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.052 174.390 174.700 -0.603 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.372 69.108 68.868 -0.221 0.000 0.984 573 T HN 0.960 nan 8.240 nan 0.000 0.442 574 G N 2.925 111.563 108.800 -0.270 0.000 3.732 574 G HA2 0.116 4.076 3.960 0.000 0.000 0.165 574 G HA3 0.116 4.076 3.960 0.000 0.000 0.165 574 G C 0.566 175.424 174.900 -0.071 0.000 1.337 574 G CA 0.206 45.232 45.100 -0.124 0.000 0.830 574 G HN 0.769 nan 8.290 nan 0.000 0.771 575 N N 1.437 120.019 118.700 -0.197 0.000 2.678 575 N HA -0.189 4.551 4.740 0.000 0.000 0.250 575 N C -0.127 175.164 175.510 -0.364 0.000 1.136 575 N CA 1.023 53.797 53.050 -0.459 0.000 0.757 575 N CB -0.368 37.955 38.487 -0.273 0.000 1.135 575 N HN 0.618 nan 8.380 nan 0.000 0.565 576 D N 0.118 120.435 120.400 -0.139 0.000 2.706 576 D HA 0.157 4.797 4.640 0.000 0.000 0.236 576 D C 0.326 176.689 176.300 0.106 0.000 1.231 576 D CA -0.128 53.875 54.000 0.006 0.000 0.828 576 D CB -0.647 40.224 40.800 0.118 0.000 1.015 576 D HN 0.460 nan 8.370 nan 0.000 0.484 577 F N -2.120 117.824 119.950 -0.011 0.000 2.923 577 F HA 0.506 5.033 4.527 0.000 0.000 0.323 577 F C -1.031 174.723 175.800 -0.077 0.000 1.189 577 F CA -1.491 56.482 58.000 -0.045 0.000 0.930 577 F CB 0.738 39.683 39.000 -0.092 0.000 1.414 577 F HN -0.362 nan 8.300 nan 0.000 0.496 578 N N 2.024 120.879 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.043 174.585 175.510 0.197 0.000 0.983 578 N CA -0.630 52.487 53.050 0.112 0.000 0.937 578 N CB 1.836 40.376 38.487 0.089 0.000 1.122 578 N HN 0.497 nan 8.380 nan 0.000 0.499 579 K N 1.079 121.505 120.400 0.042 0.000 2.102 579 K HA 0.388 4.708 4.320 0.000 0.000 0.244 579 K C 0.080 176.778 176.600 0.164 0.000 1.021 579 K CA -0.622 55.745 56.287 0.133 0.000 0.913 579 K CB 0.626 33.147 32.500 0.034 0.000 1.062 579 K HN 0.302 nan 8.250 nan 0.000 0.485 580 L N -1.703 119.659 121.223 0.231 0.000 2.303 580 L HA 0.625 4.965 4.340 0.000 0.000 0.266 580 L C -0.236 176.674 176.870 0.068 0.000 1.011 580 L CA -1.389 53.519 54.840 0.112 0.000 0.818 580 L CB 0.158 42.264 42.059 0.078 0.000 1.326 580 L HN 0.653 nan 8.230 nan 0.000 0.435 581 A N 1.606 124.444 122.820 0.031 0.000 2.566 581 A HA 0.374 4.694 4.320 0.000 0.000 0.245 581 A C 0.074 177.660 177.584 0.004 0.000 1.056 581 A CA 0.407 52.452 52.037 0.014 0.000 0.757 581 A CB -1.080 17.923 19.000 0.004 0.000 0.979 581 A HN 0.816 nan 8.150 nan 0.000 0.508 582 N N -0.160 118.541 118.700 0.001 0.000 2.469 582 N HA 0.682 5.422 4.740 0.000 0.000 0.286 582 N C 0.220 175.723 175.510 -0.012 0.000 1.275 582 N CA -0.322 52.719 53.050 -0.014 0.000 0.790 582 N CB 2.186 40.660 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.303 114.387 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.833 173.756 174.600 -0.017 0.000 1.065 583 S CA -0.298 57.895 58.200 -0.011 0.000 1.191 583 S CB 0.641 63.837 63.200 -0.006 0.000 1.150 583 S HN 0.478 nan 8.310 nan 0.000 0.646 584 D N 1.239 121.618 120.400 -0.034 0.000 2.326 584 D HA 0.408 5.048 4.640 0.000 0.000 0.248 584 D C 0.225 176.493 176.300 -0.053 0.000 1.001 584 D CA -0.368 53.603 54.000 -0.048 0.000 0.961 584 D CB 1.277 42.026 40.800 -0.085 0.000 1.183 584 D HN 0.197 nan 8.370 nan 0.000 0.502 585 G N 0.999 109.771 108.800 -0.047 0.000 2.985 585 G HA2 0.233 4.193 3.960 0.000 0.000 0.282 585 G HA3 0.233 4.193 3.960 0.000 0.000 0.282 585 G C 0.046 174.908 174.900 -0.064 0.000 0.791 585 G CA -0.272 44.807 45.100 -0.036 0.000 1.934 585 G HN 0.147 nan 8.290 nan 0.000 0.563 586 R N 1.853 122.302 120.500 -0.086 0.000 2.473 586 R HA 0.296 4.636 4.340 0.000 0.000 0.303 586 R C -1.006 175.251 176.300 -0.072 0.000 1.002 586 R CA -0.644 55.372 56.100 -0.140 0.000 0.884 586 R CB 1.775 31.887 30.300 -0.314 0.000 1.173 586 R HN 0.484 nan 8.270 nan 0.000 0.464 587 D N 1.699 122.100 120.400 0.001 0.000 2.740 587 D HA 0.010 4.650 4.640 0.000 0.000 0.305 587 D C -0.662 175.781 176.300 0.238 0.000 1.583 587 D CA -0.445 53.647 54.000 0.153 0.000 0.790 587 D CB 0.459 41.354 40.800 0.158 0.000 1.187 587 D HN 0.269 nan 8.370 nan 0.000 0.447 588 K N 1.389 121.863 120.400 0.123 0.000 2.414 588 K HA 0.296 4.616 4.320 0.000 0.000 0.251 588 K C -0.856 175.920 176.600 0.293 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.854 33.508 32.500 0.258 0.000 1.280 588 K HN 0.073 nan 8.250 nan 0.000 0.451 589 Y N 1.063 121.480 120.300 0.196 0.000 2.335 589 Y HA 0.305 4.855 4.550 0.000 0.000 0.323 589 Y C 0.063 176.029 175.900 0.110 0.000 1.224 589 Y CA -0.773 57.467 58.100 0.232 0.000 1.241 589 Y CB 0.867 39.337 38.460 0.018 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.514 119.919 120.300 0.222 0.000 2.602 590 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 590 Y C -0.724 175.188 175.900 0.020 0.000 1.029 590 Y CA -1.571 56.603 58.100 0.124 0.000 1.080 590 Y CB 1.459 39.947 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.334 124.352 119.914 0.173 0.000 2.370 591 V HA 0.495 4.615 4.120 0.000 0.000 0.283 591 V C -0.003 176.134 176.094 0.073 0.000 1.023 591 V CA -0.652 61.676 62.300 0.047 0.000 0.857 591 V CB 0.477 32.344 31.823 0.074 0.000 0.985 591 V HN 0.628 nan 8.190 nan 0.000 0.443 592 I N 1.369 121.959 120.570 0.034 0.000 3.436 592 I HA 0.949 5.119 4.170 0.000 0.000 0.300 592 I C 1.136 177.325 176.117 0.120 0.000 1.131 592 I CA -0.688 60.658 61.300 0.077 0.000 1.001 592 I CB 1.305 39.336 38.000 0.052 0.000 1.305 592 I HN 0.728 nan 8.210 nan 0.000 0.494 593 G N 2.024 110.957 108.800 0.221 0.000 2.461 593 G HA2 -0.196 3.764 3.960 0.000 0.000 0.965 593 G HA3 -0.196 3.764 3.960 0.000 0.000 0.965 593 G C -0.294 174.717 174.900 0.184 0.000 1.389 593 G CA 1.206 46.482 45.100 0.293 0.000 0.877 593 G HN 1.293 nan 8.290 nan 0.000 0.524 594 E N -2.577 117.735 120.200 0.187 0.000 2.393 594 E HA 0.404 4.754 4.350 0.000 0.000 0.282 594 E C -1.650 174.999 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.531 30.288 29.700 0.096 0.000 1.232 594 E HN 0.541 nan 8.360 nan 0.000 0.431 595 I N 1.535 122.114 120.570 0.016 0.000 2.331 595 I HA 0.279 4.449 4.170 0.000 0.000 0.292 595 I C -0.035 176.042 176.117 -0.067 0.000 0.998 595 I CA -0.380 60.854 61.300 -0.110 0.000 1.267 595 I CB 0.875 38.623 38.000 -0.422 0.000 1.386 595 I HN 0.555 nan 8.210 nan 0.000 0.476 596 N N 4.272 122.950 118.700 -0.036 0.000 2.645 596 N HA 0.210 4.950 4.740 0.000 0.000 0.233 596 N C 0.578 176.115 175.510 0.046 0.000 1.058 596 N CA -0.238 52.837 53.050 0.040 0.000 0.942 596 N CB 0.291 38.805 38.487 0.044 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.086 123.429 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.659 175.281 175.900 0.066 0.000 1.163 597 Y CA 1.759 59.903 58.100 0.074 0.000 1.135 597 Y CB -0.981 37.518 38.460 0.064 0.000 0.970 597 Y HN 0.602 nan 8.280 nan 0.000 0.498 598 P HA -0.071 nan 4.420 nan 0.000 0.217 598 P C 0.754 178.107 177.300 0.089 0.000 1.151 598 P CA 2.018 65.195 63.100 0.128 0.000 0.828 598 P CB -0.016 31.744 31.700 0.100 0.000 0.788 599 A N 0.111 122.976 122.820 0.075 0.000 2.337 599 A HA 0.060 4.380 4.320 0.000 0.000 0.227 599 A C 0.103 177.713 177.584 0.043 0.000 1.259 599 A CA 0.013 52.079 52.037 0.048 0.000 0.870 599 A CB -1.373 17.648 19.000 0.035 0.000 0.927 599 A HN 0.243 nan 8.150 nan 0.000 0.497 600 D N 0.310 120.747 120.400 0.061 0.000 4.847 600 D HA -0.125 4.515 4.640 0.000 0.000 0.182 600 D C -0.230 176.082 176.300 0.021 0.000 1.235 600 D CA 1.279 55.312 54.000 0.055 0.000 0.808 600 D CB -1.661 39.205 40.800 0.111 0.000 1.100 600 D HN 0.561 nan 8.370 nan 0.000 0.586 601 V N -0.248 119.667 119.914 0.002 0.000 2.735 601 V HA 0.712 4.832 4.120 0.000 0.000 0.310 601 V C 0.482 176.571 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.100 62.300 -0.011 0.000 0.913 601 V CB 2.306 34.129 31.823 -0.001 0.000 1.005 601 V HN 0.320 nan 8.190 nan 0.000 0.428 602 I N 4.079 124.640 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.445 174.681 176.117 0.015 0.000 1.038 602 I CA -0.412 60.904 61.300 0.025 0.000 1.083 602 I CB 1.712 39.731 38.000 0.031 0.000 1.223 602 I HN 0.797 nan 8.210 nan 0.000 0.443 603 Y N 7.576 127.852 120.300 -0.040 0.000 2.429 603 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 603 Y C -1.201 174.727 175.900 0.047 0.000 1.004 603 Y CA -0.594 57.442 58.100 -0.106 0.000 1.075 603 Y CB 1.698 40.105 38.460 -0.088 0.000 1.214 603 Y HN 0.641 nan 8.280 nan 0.000 0.455 604 W N 5.878 126.827 121.300 -0.585 0.000 3.137 604 W HA 0.580 5.240 4.660 0.000 0.000 0.324 604 W C -2.452 173.673 176.519 -0.657 0.000 1.253 604 W CA -1.226 55.886 57.345 -0.389 0.000 1.183 604 W CB 1.145 30.465 29.460 -0.233 0.000 1.424 604 W HN 0.530 nan 8.180 nan 0.000 0.566 605 N N 3.089 121.777 118.700 -0.020 0.000 2.629 605 N HA 0.141 4.881 4.740 0.000 0.000 0.277 605 N C 0.435 175.852 175.510 -0.154 0.000 1.188 605 N CA -0.409 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.201 39.662 38.487 -0.044 0.000 1.420 605 N HN 0.546 nan 8.380 nan 0.000 0.542 606 I N 1.940 122.230 120.570 -0.467 0.000 2.381 606 I HA -0.259 3.911 4.170 0.000 0.000 0.255 606 I C 2.337 178.276 176.117 -0.297 0.000 1.140 606 I CA 1.255 62.222 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.764 38.000 -1.122 0.000 1.075 606 I HN 0.599 nan 8.210 nan 0.000 0.433 607 A N 0.943 123.640 122.820 -0.205 0.000 1.986 607 A HA -0.240 4.080 4.320 0.000 0.000 0.220 607 A C 2.154 179.783 177.584 0.075 0.000 1.171 607 A CA 1.532 53.648 52.037 0.131 0.000 0.640 607 A CB -0.694 18.439 19.000 0.221 0.000 0.811 607 A HN 0.430 nan 8.150 nan 0.000 0.451 608 K N -0.416 120.010 120.400 0.043 0.000 2.589 608 K HA -0.062 4.259 4.320 0.000 0.000 0.195 608 K C 0.807 177.435 176.600 0.046 0.000 1.040 608 K CA 1.233 57.555 56.287 0.059 0.000 0.950 608 K CB -0.487 32.059 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.869 116.714 120.570 0.021 0.000 4.026 609 I HA 0.198 4.369 4.170 0.000 0.000 0.324 609 I C -1.083 175.019 176.117 -0.025 0.000 1.474 609 I CA -0.761 60.528 61.300 -0.020 0.000 1.107 609 I CB 0.363 38.298 38.000 -0.109 0.000 1.345 609 I HN -0.099 nan 8.210 nan 0.000 0.531 610 N N 2.751 121.475 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.933 174.623 175.510 0.078 0.000 1.046 610 N CA 0.780 53.864 53.050 0.058 0.000 0.715 610 N CB -1.270 37.231 38.487 0.022 0.000 0.895 610 N HN 0.583 nan 8.380 nan 0.000 0.545 611 L N 0.743 122.076 121.223 0.184 0.000 2.471 611 L HA 0.243 4.583 4.340 0.000 0.000 0.263 611 L C 0.410 177.582 176.870 0.503 0.000 0.985 611 L CA -0.624 54.388 54.840 0.287 0.000 0.868 611 L CB 1.571 43.823 42.059 0.322 0.000 1.203 611 L HN 0.119 nan 8.230 nan 0.000 0.429 612 T N -1.630 113.098 114.554 0.290 0.000 2.900 612 T HA 0.045 4.396 4.350 0.000 0.000 0.307 612 T C 1.387 176.237 174.700 0.251 0.000 1.065 612 T CA -0.427 61.769 62.100 0.159 0.000 1.105 612 T CB 1.550 70.447 68.868 0.048 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.306 116.933 115.700 -0.121 0.000 2.389 613 S HA -0.211 4.259 4.470 0.000 0.000 0.231 613 S C 2.027 176.841 174.600 0.357 0.000 1.052 613 S CA 1.823 60.114 58.200 0.151 0.000 1.053 613 S CB -0.571 62.535 63.200 -0.157 0.000 0.886 613 S HN 0.862 nan 8.310 nan 0.000 0.456 614 E N 1.092 121.374 120.200 0.138 0.000 2.197 614 E HA -0.185 4.165 4.350 0.000 0.000 0.205 614 E C 1.918 178.554 176.600 0.060 0.000 1.029 614 E CA 1.166 57.613 56.400 0.079 0.000 0.828 614 E CB -0.116 29.595 29.700 0.018 0.000 0.737 614 E HN 0.344 nan 8.360 nan 0.000 0.464 615 K N -0.364 120.068 120.400 0.053 0.000 2.365 615 K HA 0.004 4.324 4.320 0.000 0.000 0.199 615 K C -0.124 176.250 176.600 -0.375 0.000 1.045 615 K CA 0.420 56.573 56.287 -0.222 0.000 0.962 615 K CB 0.076 32.411 32.500 -0.276 0.000 0.759 615 K HN 0.155 nan 8.250 nan 0.000 0.469 616 F N 1.276 121.342 119.950 0.193 0.000 2.444 616 F HA 0.228 4.755 4.527 0.000 0.000 0.342 616 F C 0.527 176.286 175.800 -0.069 0.000 1.121 616 F CA -0.969 57.089 58.000 0.097 0.000 0.997 616 F CB 1.212 40.245 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.454 617 E N 3.700 123.941 120.200 0.069 0.000 2.261 617 E HA 0.330 4.680 4.350 0.000 0.000 0.308 617 E C -0.461 176.102 176.600 -0.061 0.000 1.400 617 E CA -0.159 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.232 29.923 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.507 117.282 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.174 175.729 176.094 -0.319 0.000 1.421 618 V CA -0.924 61.215 62.300 -0.269 0.000 1.065 618 V CB 2.414 34.030 31.823 -0.346 0.000 1.097 618 V HN 0.146 nan 8.190 nan 0.000 0.460 619 Q N -0.508 119.205 119.800 -0.145 0.000 2.046 619 Q HA 0.300 4.640 4.340 0.000 0.000 0.226 619 Q C 0.120 176.218 176.000 0.164 0.000 0.755 619 Q CA 0.880 56.744 55.803 0.103 0.000 0.924 619 Q CB 1.475 30.267 28.738 0.090 0.000 1.188 619 Q HN 1.002 nan 8.270 nan 0.000 0.450 620 T N 0.661 115.238 114.554 0.039 0.000 2.909 620 T HA 0.743 5.094 4.350 0.000 0.000 0.299 620 T C -0.659 174.072 174.700 0.052 0.000 1.073 620 T CA -0.528 61.613 62.100 0.068 0.000 0.999 620 T CB 0.993 69.885 68.868 0.041 0.000 1.098 620 T HN 0.257 nan 8.240 nan 0.000 0.477 621 I N 0.052 120.683 120.570 0.101 0.000 3.467 621 I HA 0.847 5.017 4.170 0.000 0.000 0.314 621 I C -1.597 174.586 176.117 0.109 0.000 1.177 621 I CA -1.349 60.029 61.300 0.130 0.000 0.943 621 I CB 2.484 40.599 38.000 0.193 0.000 1.338 621 I HN 0.529 nan 8.210 nan 0.000 0.482 622 E N 1.563 121.816 120.200 0.089 0.000 2.246 622 E HA 0.558 4.909 4.350 0.000 0.000 0.266 622 E C -1.703 174.777 176.600 -0.199 0.000 0.880 622 E CA -0.602 55.752 56.400 -0.077 0.000 0.762 622 E CB 2.928 32.545 29.700 -0.137 0.000 1.180 622 E HN 0.391 nan 8.360 nan 0.000 0.416 623 L N 3.697 124.804 121.223 -0.194 0.000 2.296 623 L HA 0.455 4.795 4.340 0.000 0.000 0.286 623 L C -1.526 175.260 176.870 -0.140 0.000 1.023 623 L CA -0.320 54.498 54.840 -0.038 0.000 0.812 623 L CB 0.181 42.329 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.794 122.199 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.282 176.206 175.900 0.039 0.000 1.167 624 Y CA -0.531 57.622 58.100 0.088 0.000 1.246 624 Y CB 2.018 40.499 38.460 0.034 0.000 1.347 624 Y HN 0.603 nan 8.280 nan 0.000 0.515 625 S N -0.950 114.801 115.700 0.085 0.000 2.714 625 S HA 0.185 4.655 4.470 0.000 0.000 0.297 625 S C -2.288 172.249 174.600 -0.106 0.000 0.993 625 S CA -1.269 56.898 58.200 -0.055 0.000 0.844 625 S CB 0.492 63.542 63.200 -0.249 0.000 1.043 625 S HN 0.502 nan 8.310 nan 0.000 0.457 626 D N 3.254 123.629 120.400 -0.042 0.000 2.312 626 D HA 0.521 5.162 4.640 0.000 0.000 0.252 626 D C -2.293 173.980 176.300 -0.046 0.000 1.150 626 D CA -0.659 53.323 54.000 -0.029 0.000 0.870 626 D CB 0.642 41.446 40.800 0.006 0.000 1.153 626 D HN 0.246 nan 8.370 nan 0.000 0.457 627 P HA 0.025 nan 4.420 nan 0.000 0.271 627 P C 0.585 177.896 177.300 0.019 0.000 1.233 627 P CA -0.216 62.873 63.100 -0.019 0.000 0.789 627 P CB 0.675 32.375 31.700 -0.001 0.000 0.951 628 T N -1.371 113.208 114.554 0.043 0.000 2.894 628 T HA 0.022 4.372 4.350 0.000 0.000 0.258 628 T C 0.403 175.132 174.700 0.048 0.000 1.043 628 T CA 1.264 63.394 62.100 0.051 0.000 1.141 628 T CB -0.298 68.611 68.868 0.068 0.000 0.873 628 T HN 0.464 nan 8.240 nan 0.000 0.449 629 D N 0.810 121.244 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.246 176.075 176.300 0.034 0.000 1.164 629 D CA -0.546 53.485 54.000 0.051 0.000 1.071 629 D CB 0.650 41.497 40.800 0.078 0.000 1.183 629 D HN -0.100 nan 8.370 nan 0.000 0.613 630 D N -0.595 119.816 120.400 0.019 0.000 2.462 630 D HA 0.182 4.822 4.640 0.000 0.000 0.221 630 D C -0.714 175.565 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.155 54.000 0.014 0.000 0.831 630 D CB 0.765 41.566 40.800 0.001 0.000 1.001 630 D HN -0.066 nan 8.370 nan 0.000 0.499 631 V N 2.361 122.228 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.010 175.831 176.094 -0.456 0.000 1.017 631 V CA -1.039 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.801 33.485 31.823 -0.232 0.000 1.003 631 V HN 0.033 nan 8.190 nan 0.000 0.426 632 I N 1.684 122.004 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.328 174.485 176.117 -0.506 0.000 1.025 632 I CA -0.413 60.661 61.300 -0.376 0.000 1.086 632 I CB 2.106 40.079 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.879 121.866 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.422 176.232 175.800 0.017 0.000 1.065 633 F CA -0.571 57.451 58.000 0.036 0.000 0.934 633 F CB 2.400 41.418 39.000 0.030 0.000 1.215 633 F HN 0.653 nan 8.300 nan 0.000 0.471 634 T N -0.920 113.758 114.554 0.206 0.000 2.942 634 T HA 0.842 5.192 4.350 0.000 0.000 0.289 634 T C -0.472 174.274 174.700 0.077 0.000 1.044 634 T CA -0.810 61.343 62.100 0.087 0.000 1.023 634 T CB 2.816 71.689 68.868 0.009 0.000 1.123 634 T HN 0.774 nan 8.240 nan 0.000 0.512 635 R N -1.038 119.470 120.500 0.013 0.000 3.380 635 R HA 0.286 4.626 4.340 0.000 0.000 0.260 635 R C -1.290 174.958 176.300 -0.087 0.000 1.074 635 R CA -0.807 55.281 56.100 -0.019 0.000 0.924 635 R CB 0.618 30.892 30.300 -0.043 0.000 1.514 635 R HN 0.636 nan 8.270 nan 0.000 0.417 636 D N 0.904 121.194 120.400 -0.184 0.000 2.433 636 D HA 0.116 4.756 4.640 0.000 0.000 0.274 636 D C 0.732 176.580 176.300 -0.754 0.000 1.344 636 D CA 2.011 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.261 40.811 40.800 -0.417 0.000 1.116 636 D HN 0.763 nan 8.370 nan 0.000 0.533 637 G N 2.408 110.890 108.800 -0.531 0.000 2.189 637 G HA2 -0.299 3.662 3.960 0.000 0.000 0.267 637 G HA3 -0.299 3.662 3.960 0.000 0.000 0.267 637 G C 0.502 175.347 174.900 -0.091 0.000 0.975 637 G CA 0.439 45.327 45.100 -0.352 0.000 0.644 637 G HN 0.506 nan 8.290 nan 0.000 0.537 638 S N -0.400 115.220 115.700 -0.133 0.000 2.562 638 S HA 0.730 5.200 4.470 0.000 0.000 0.275 638 S C -0.295 174.181 174.600 -0.207 0.000 1.281 638 S CA -0.272 57.834 58.200 -0.157 0.000 1.045 638 S CB 2.132 65.255 63.200 -0.127 0.000 0.962 638 S HN 0.882 nan 8.310 nan 0.000 0.503 639 L N 3.157 124.182 121.223 -0.330 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.369 175.373 176.870 -0.213 0.000 0.965 639 L CA -0.317 54.270 54.840 -0.421 0.000 0.833 639 L CB 1.412 43.036 42.059 -0.724 0.000 1.296 639 L HN 0.651 nan 8.230 nan 0.000 0.405 640 I N 4.795 125.279 120.570 -0.144 0.000 2.385 640 I HA 0.632 4.802 4.170 0.000 0.000 0.294 640 I C -0.706 175.438 176.117 0.044 0.000 0.988 640 I CA -0.573 60.690 61.300 -0.061 0.000 1.265 640 I CB 1.748 39.731 38.000 -0.029 0.000 1.388 640 I HN 0.421 nan 8.210 nan 0.000 0.480 641 V N 7.500 127.455 119.914 0.068 0.000 2.969 641 V HA 0.393 4.513 4.120 0.000 0.000 0.304 641 V C -1.840 174.258 176.094 0.007 0.000 1.192 641 V CA -0.589 61.771 62.300 0.101 0.000 0.962 641 V CB 2.164 33.961 31.823 -0.043 0.000 1.045 641 V HN 0.511 nan 8.190 nan 0.000 0.428 642 F N 5.481 125.142 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.372 175.967 175.800 -0.340 0.000 1.100 642 F CA -0.065 57.484 58.000 -0.752 0.000 1.108 642 F CB 0.968 38.904 39.000 -1.775 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.121 125.011 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.130 176.388 176.600 -0.571 0.000 1.143 643 E CA -0.021 56.110 56.400 -0.449 0.000 1.002 643 E CB 0.869 30.402 29.700 -0.277 0.000 1.315 643 E HN 0.838 nan 8.360 nan 0.000 0.422 644 N N 1.283 119.464 118.700 -0.864 0.000 2.354 644 N HA -0.139 4.601 4.740 0.000 0.000 0.179 644 N C 1.015 176.287 175.510 -0.395 0.000 1.021 644 N CA 1.048 53.638 53.050 -0.766 0.000 0.887 644 N CB 0.404 38.377 38.487 -0.858 0.000 0.974 644 N HN 0.140 nan 8.380 nan 0.000 0.437 645 D N -0.172 120.054 120.400 -0.290 0.000 2.371 645 D HA -0.113 4.527 4.640 0.000 0.000 0.234 645 D C 1.244 177.431 176.300 -0.188 0.000 1.049 645 D CA 0.385 54.271 54.000 -0.190 0.000 0.907 645 D CB -0.003 40.721 40.800 -0.127 0.000 0.891 645 D HN 0.423 nan 8.370 nan 0.000 0.531 646 L N -1.665 119.412 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 4.340 0.000 0.000 0.287 646 L C 0.027 176.724 176.870 -0.288 0.000 1.161 646 L CA -0.215 54.492 54.840 -0.222 0.000 1.048 646 L CB 0.773 42.713 42.059 -0.199 0.000 1.541 646 L HN -0.169 nan 8.230 nan 0.000 0.590 647 R N 0.639 120.917 120.500 -0.370 0.000 2.681 647 R HA 0.382 4.722 4.340 0.000 0.000 0.277 647 R C -2.367 173.640 176.300 -0.487 0.000 1.563 647 R CA -1.849 53.939 56.100 -0.519 0.000 1.673 647 R CB 0.269 30.206 30.300 -0.605 0.000 1.258 647 R HN 0.004 nan 8.270 nan 0.000 0.650 648 P HA -0.055 nan 4.420 nan 0.000 0.231 648 P C 0.265 177.445 177.300 -0.200 0.000 1.168 648 P CA 0.573 63.526 63.100 -0.245 0.000 0.779 648 P CB 0.273 31.864 31.700 -0.182 0.000 0.844 649 Q N -1.354 118.263 119.800 -0.306 0.000 2.439 649 Q HA -0.112 4.228 4.340 0.000 0.000 0.211 649 Q C 0.871 176.847 176.000 -0.041 0.000 0.978 649 Q CA 1.134 56.801 55.803 -0.227 0.000 0.897 649 Q CB -0.876 27.658 28.738 -0.340 0.000 0.956 649 Q HN 0.421 nan 8.270 nan 0.000 0.483 650 Y N 0.140 120.402 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.939 4.550 0.000 0.000 0.259 650 Y C 0.275 176.200 175.900 0.042 0.000 1.179 650 Y CA -0.778 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.951 39.390 38.460 -0.035 0.000 1.146 650 Y HN 0.077 nan 8.280 nan 0.000 0.526 651 L N 1.181 122.501 121.223 0.162 0.000 2.431 651 L HA 0.505 4.845 4.340 0.000 0.000 0.266 651 L C -0.793 176.131 176.870 0.090 0.000 0.978 651 L CA -0.468 54.467 54.840 0.159 0.000 0.822 651 L CB 2.479 44.667 42.059 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.641 117.243 114.554 0.081 0.000 2.916 652 T HA 0.636 4.986 4.350 0.000 0.000 0.298 652 T C -0.760 173.969 174.700 0.049 0.000 1.031 652 T CA -0.576 61.554 62.100 0.049 0.000 0.993 652 T CB 1.477 70.365 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.168 123.759 120.570 0.035 0.000 2.389 653 I HA 0.381 4.551 4.170 0.000 0.000 0.288 653 I C -0.857 175.275 176.117 0.024 0.000 0.999 653 I CA -0.913 60.405 61.300 0.031 0.000 1.129 653 I CB 1.676 39.688 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.513 127.929 120.400 0.028 0.000 2.303 654 D HA 0.507 5.147 4.640 0.000 0.000 0.236 654 D C -0.402 175.930 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.313 43.119 40.800 0.009 0.000 1.109 654 D HN 0.115 nan 8.370 nan 0.000 0.496 655 L N 1.180 122.450 121.223 0.079 0.000 2.375 655 L HA 0.411 4.751 4.340 0.000 0.000 0.268 655 L C 0.511 177.497 176.870 0.193 0.000 1.058 655 L CA -0.371 54.568 54.840 0.165 0.000 0.803 655 L CB 0.852 43.020 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.875 122.229 120.200 0.258 0.000 2.316 656 E HA 0.382 4.732 4.350 0.000 0.000 0.254 656 E C -2.641 173.945 176.600 -0.024 0.000 0.902 656 E CA -1.829 54.649 56.400 0.130 0.000 0.801 656 E CB 1.821 31.593 29.700 0.120 0.000 1.270 656 E HN 0.251 nan 8.360 nan 0.000 0.414 657 P HA 0.256 nan 4.420 nan 0.000 0.286 657 P C -0.940 176.175 177.300 -0.309 0.000 1.269 657 P CA -0.438 62.280 63.100 -0.637 0.000 0.787 657 P CB 0.654 32.154 31.700 -0.332 0.000 0.920 658 I N 1.784 122.155 120.570 -0.331 0.000 2.603 658 I HA 0.422 4.592 4.170 0.000 0.000 0.300 658 I C 1.062 177.111 176.117 -0.114 0.000 1.017 658 I CA -0.124 61.090 61.300 -0.143 0.000 1.098 658 I CB 1.601 39.544 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.287 117.953 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.907 4.470 0.000 0.000 0.173 659 S C -1.014 173.574 174.600 -0.020 0.000 0.785 659 S CA 0.144 58.323 58.200 -0.035 0.000 0.932 659 S CB 0.398 63.584 63.200 -0.023 0.000 1.213 659 S HN 0.606 nan 8.310 nan 0.000 0.772 660 Q N 0.698 120.494 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.888 175.116 176.000 0.007 0.000 0.811 660 Q CA 0.061 55.862 55.803 -0.003 0.000 1.205 660 Q CB 1.218 29.952 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.156 121.078 121.223 0.019 0.000 5.628 661 L HA 0.082 4.422 4.340 0.000 0.000 0.576 661 L C 0.338 177.241 176.870 0.056 0.000 0.620 661 L CA 0.750 55.606 54.840 0.027 0.000 2.455 661 L CB -0.168 41.892 42.059 0.000 0.000 2.059 661 L HN 0.761 nan 8.230 nan 0.000 0.569 662 E N 1.817 122.051 120.200 0.056 0.000 2.307 662 E HA -0.209 4.141 4.350 0.000 0.000 0.201 662 E C -0.651 176.055 176.600 0.177 0.000 1.379 662 E CA 0.931 57.376 56.400 0.076 0.000 1.078 662 E CB -0.474 29.276 29.700 0.085 0.000 1.080 662 E HN 0.519 nan 8.360 nan 0.000 0.716 663 H N -0.800 118.302 119.070 0.053 0.000 2.998 663 H HA -0.015 4.541 4.556 0.000 0.000 0.293 663 H C -1.356 174.068 175.328 0.161 0.000 1.248 663 H CA -0.073 56.031 56.048 0.094 0.000 1.691 663 H CB -0.054 29.745 29.762 0.062 0.000 2.267 663 H HN 0.406 nan 8.280 nan 0.000 0.448 664 H N 3.387 122.564 119.070 0.178 0.000 2.901 664 H HA 0.446 5.002 4.556 0.000 0.000 0.227 664 H C -0.252 175.235 175.328 0.265 0.000 1.390 664 H CA -0.180 55.974 56.048 0.177 0.000 1.120 664 H CB 0.343 30.153 29.762 0.079 0.000 2.131 664 H HN 0.725 nan 8.280 nan 0.000 0.549 665 H N 0.000 119.136 119.070 0.111 0.000 2.539 665 H HA 0.000 4.556 4.556 0.000 0.000 0.296 665 H CA 0.000 56.054 56.048 0.010 0.000 1.023 665 H CB 0.000 29.621 29.762 -0.235 0.000 1.292 665 H HN 0.000 nan 8.280 nan 0.000 0.496