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 3h2t_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 -0.003 114.567 114.554 0.026 0.000 3.025 343 T HA -0.144 4.203 4.350 -0.005 0.000 0.270 343 T C 1.360 176.092 174.700 0.054 0.000 1.126 343 T CA 2.043 64.156 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 0.542 120.996 120.400 0.090 0.000 2.123 344 D HA -0.237 4.400 4.640 -0.005 0.000 0.196 344 D C 1.640 178.096 176.300 0.260 0.000 0.992 344 D CA 1.321 55.408 54.000 0.145 0.000 0.833 344 D CB -0.408 40.467 40.800 0.125 0.000 0.954 344 D HN 0.579 nan 8.370 nan 0.000 0.455 345 Y N 0.618 120.978 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.708 4.550 -0.005 0.000 0.258 345 Y C 1.402 177.373 175.900 0.117 0.000 1.083 345 Y CA 0.343 58.515 58.100 0.120 0.000 1.283 345 Y CB 0.251 38.703 38.460 -0.013 0.000 1.178 345 Y HN -0.185 nan 8.280 nan 0.000 0.515 346 D N -0.259 120.320 120.400 0.297 0.000 2.117 346 D HA -0.181 4.456 4.640 -0.005 0.000 0.197 346 D C 2.207 178.542 176.300 0.058 0.000 0.987 346 D CA 2.150 56.258 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 -1.003 113.537 114.554 -0.024 0.000 2.708 347 T HA -0.187 4.161 4.350 -0.005 0.000 0.266 347 T C 2.018 176.591 174.700 -0.212 0.000 1.037 347 T CA 0.770 62.778 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 1.731 121.556 119.950 -0.209 0.000 1.993 348 F HA -0.096 4.428 4.527 -0.005 0.000 0.297 348 F C 2.906 178.596 175.800 -0.183 0.000 1.177 348 F CA 1.352 59.195 58.000 -0.261 0.000 1.182 348 F CB -1.352 37.362 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 -0.014 0.000 2.313 349 V HA -0.429 3.688 4.120 -0.005 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 -1.151 30.751 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 4.331 4.470 -0.005 0.000 0.235 350 S C 1.690 176.309 174.600 0.032 0.000 0.974 350 S CA 1.371 59.605 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 0.779 nan 8.310 nan 0.000 0.536 351 E N 0.218 120.423 120.200 0.009 0.000 2.110 351 E HA 0.137 4.484 4.350 -0.005 0.000 0.193 351 E C 1.969 178.542 176.600 -0.045 0.000 0.950 351 E CA 0.111 56.493 56.400 -0.029 0.000 0.840 351 E CB -0.058 29.606 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 4.355 4.340 -0.005 0.000 0.199 352 R C 0.373 176.310 176.300 -0.606 0.000 1.018 352 R CA 0.719 56.629 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.200 30.300 -0.452 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.717 117.179 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.754 4.527 -0.005 0.000 0.351 353 F C 1.749 177.545 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.473 39.456 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 3.674 3.960 -0.005 0.000 0.221 354 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.221 354 G C 1.641 176.583 174.900 0.070 0.000 1.107 354 G CA 1.497 46.643 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.024 115.762 115.700 0.063 0.000 2.461 355 S HA 0.092 4.559 4.470 -0.005 0.000 0.228 355 S C 2.034 176.683 174.600 0.081 0.000 1.005 355 S CA 0.906 59.138 58.200 0.055 0.000 0.942 355 S CB -0.172 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 0.376 121.020 120.570 0.125 0.000 3.744 356 I HA 0.416 4.583 4.170 -0.005 0.000 0.240 356 I C 1.130 177.319 176.117 0.120 0.000 1.096 356 I CA -0.754 60.622 61.300 0.127 0.000 1.558 356 I CB -0.708 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 4.096 4.170 -0.005 0.000 0.288 357 I C 0.757 176.943 176.117 0.116 0.000 1.192 357 I CA 0.171 61.546 61.300 0.125 0.000 1.426 357 I CB 0.980 39.050 38.000 0.115 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 4.877 4.340 -0.005 0.000 0.215 358 Q C -0.061 176.023 176.000 0.140 0.000 0.867 358 Q CA -0.021 55.846 55.803 0.106 0.000 0.940 358 Q CB 0.680 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 0.705 123.645 122.820 0.200 0.000 2.480 359 A HA 0.589 4.906 4.320 -0.005 0.000 0.289 359 A C -1.245 176.571 177.584 0.387 0.000 1.044 359 A CA -0.623 51.626 52.037 0.353 0.000 0.761 359 A CB 1.694 20.923 19.000 0.383 0.000 1.289 359 A HN 0.272 nan 8.150 nan 0.000 0.401 360 V N 0.637 120.666 119.914 0.191 0.000 2.623 360 V HA 0.863 4.980 4.120 -0.005 0.000 0.304 360 V C -0.594 175.322 176.094 -0.297 0.000 1.054 360 V CA -0.552 61.724 62.300 -0.041 0.000 0.882 360 V CB 1.175 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 2.340 121.805 119.800 -0.558 0.000 2.391 361 Q HA 0.673 5.010 4.340 -0.005 0.000 0.279 361 Q C -1.320 174.555 176.000 -0.208 0.000 1.028 361 Q CA -0.478 55.038 55.803 -0.479 0.000 0.836 361 Q CB 2.804 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 2.624 117.144 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.171 4.350 -0.005 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 -1.847 118.120 119.950 0.028 0.000 2.799 363 F HA 0.644 5.168 4.527 -0.004 0.000 0.316 363 F C -0.579 175.321 175.800 0.167 0.000 1.155 363 F CA -1.264 56.774 58.000 0.063 0.000 0.916 363 F CB 0.837 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 -0.959 113.765 114.554 0.283 0.000 2.948 364 T HA 0.494 4.841 4.350 -0.005 0.000 0.285 364 T C -1.514 173.438 174.700 0.419 0.000 1.019 364 T CA -0.485 61.764 62.100 0.248 0.000 1.013 364 T CB 1.709 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 1.372 122.005 120.400 0.389 0.000 2.381 365 D HA 0.329 4.967 4.640 -0.005 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 4.779 4.470 -0.005 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 1.099 64.335 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.814 116.423 114.554 0.092 0.000 5.870 367 T HA -0.139 4.208 4.350 -0.005 0.000 0.273 367 T C -0.530 174.244 174.700 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 67.437 68.868 0.071 0.000 0.566 367 T HN 0.526 nan 8.240 nan 0.000 0.311 368 K N 3.599 124.111 120.400 0.188 0.000 2.518 368 K HA 0.364 4.682 4.320 -0.005 0.000 0.244 368 K C -2.726 174.084 176.600 0.350 0.000 1.232 368 K CA -1.825 54.645 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 -0.022 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 0.721 63.862 63.100 0.069 0.000 0.765 369 P CB 1.193 32.913 31.700 0.032 0.000 0.823 370 G N 1.672 110.375 108.800 -0.162 0.000 2.279 370 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.223 370 G HA3 -0.224 3.733 3.960 -0.005 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 1.568 121.745 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.209 4.550 -0.005 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 -0.485 0.000 1.143 371 Y CB 1.912 40.042 38.460 -0.549 0.000 1.193 371 Y HN 0.505 nan 8.280 nan 0.000 0.477 372 A N 4.572 127.008 122.820 -0.640 0.000 2.318 372 A HA 0.803 5.121 4.320 -0.005 0.000 0.317 372 A C -1.467 175.658 177.584 -0.765 0.000 1.159 372 A CA -0.570 51.122 52.037 -0.576 0.000 0.799 372 A CB 0.144 18.946 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.862 122.521 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.156 4.527 -0.004 0.000 0.327 373 F C 0.417 175.931 175.800 -0.477 0.000 1.079 373 F CA -1.212 56.490 58.000 -0.497 0.000 0.967 373 F CB 1.725 40.339 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.884 121.393 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.931 4.170 -0.005 0.000 0.285 374 I C -0.604 175.528 176.117 0.024 0.000 1.007 374 I CA -0.968 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.948 38.891 38.000 -0.095 0.000 1.289 374 I HN 0.636 nan 8.210 nan 0.000 0.453 375 A N 5.302 128.174 122.820 0.087 0.000 2.409 375 A HA 0.787 5.104 4.320 -0.005 0.000 0.262 375 A C 0.179 177.839 177.584 0.127 0.000 1.113 375 A CA -0.188 51.942 52.037 0.154 0.000 0.790 375 A CB 0.452 19.623 19.000 0.285 0.000 1.046 375 A HN 1.194 nan 8.150 nan 0.000 0.496 376 A N 2.708 125.624 122.820 0.160 0.000 2.398 376 A HA 0.653 4.971 4.320 -0.005 0.000 0.301 376 A C -0.372 177.333 177.584 0.202 0.000 1.041 376 A CA -0.682 51.460 52.037 0.176 0.000 0.711 376 A CB 1.051 20.107 19.000 0.094 0.000 1.240 376 A HN 0.846 nan 8.150 nan 0.000 0.420 377 K N 3.457 123.995 120.400 0.229 0.000 2.240 377 K HA 0.516 4.833 4.320 -0.005 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 0.321 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 1.153 121.597 120.400 0.072 0.000 2.148 379 K HA -0.056 4.261 4.320 -0.005 0.000 0.204 379 K C 0.549 177.168 176.600 0.033 0.000 1.050 379 K CA 1.309 57.629 56.287 0.056 0.000 0.942 379 K CB -0.498 32.037 32.500 0.058 0.000 0.724 379 K HN 0.284 nan 8.250 nan 0.000 0.446 380 S N 0.540 116.261 115.700 0.034 0.000 3.812 380 S HA 0.555 5.022 4.470 -0.005 0.000 0.195 380 S C 0.588 175.184 174.600 -0.007 0.000 1.460 380 S CA -0.534 57.676 58.200 0.017 0.000 1.052 380 S CB 0.006 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 1.291 110.068 108.800 -0.038 0.000 2.501 381 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.213 381 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.213 381 G C -0.035 174.777 174.900 -0.146 0.000 1.158 381 G CA -0.146 44.896 45.100 -0.097 0.000 1.079 381 G HN 0.468 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 4.781 4.340 -0.005 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 -0.525 0.000 0.846 382 L CB 0.375 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 4.974 4.550 -0.005 0.000 0.336 383 Y C -0.163 175.793 175.900 0.093 0.000 0.960 383 Y CA -1.142 57.034 58.100 0.126 0.000 1.134 383 Y CB 0.768 39.292 38.460 0.107 0.000 1.166 383 Y HN -0.102 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 4.414 4.340 -0.005 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 4.353 4.350 -0.005 0.000 0.294 385 T C 1.211 175.957 174.700 0.076 0.000 1.004 385 T CA -0.078 62.078 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 4.233 4.350 -0.005 0.000 0.271 386 T C 1.759 176.488 174.700 0.047 0.000 1.104 386 T CA 1.848 63.975 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 0.163 120.111 119.914 0.056 0.000 2.379 387 V HA 0.019 4.136 4.120 -0.005 0.000 0.243 387 V C 2.438 178.584 176.094 0.087 0.000 1.035 387 V CA 1.866 64.204 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 -0.389 119.470 119.800 0.098 0.000 2.248 388 Q HA -0.227 4.110 4.340 -0.005 0.000 0.208 388 Q C 2.335 178.387 176.000 0.087 0.000 0.984 388 Q CA 2.031 57.908 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 -0.165 120.372 120.500 0.062 0.000 2.140 389 R HA -0.024 4.314 4.340 -0.005 0.000 0.213 389 R C 1.798 178.118 176.300 0.033 0.000 1.059 389 R CA 0.729 56.848 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 4.233 4.350 -0.005 0.000 0.191 390 E C 1.068 177.699 176.600 0.051 0.000 0.982 390 E CA 0.758 57.181 56.400 0.038 0.000 0.823 390 E CB 0.144 29.862 29.700 0.029 0.000 0.766 390 E HN 0.281 nan 8.360 nan 0.000 0.468 391 D N 1.138 121.598 120.400 0.099 0.000 2.084 391 D HA -0.158 4.479 4.640 -0.005 0.000 0.194 391 D C 1.988 178.453 176.300 0.275 0.000 0.990 391 D CA 0.729 54.828 54.000 0.165 0.000 0.826 391 D CB -0.289 40.694 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.112 121.813 120.570 0.218 0.000 2.286 392 I HA -0.211 3.956 4.170 -0.005 0.000 0.248 392 I C 1.954 178.176 176.117 0.174 0.000 1.115 392 I CA 1.452 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 4.204 4.320 -0.005 0.000 0.204 393 K C 1.250 177.899 176.600 0.081 0.000 1.050 393 K CA 1.587 57.910 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 0.041 0.000 2.416 394 N HA -0.021 4.716 4.740 -0.005 0.000 0.215 394 N C -0.243 175.170 175.510 -0.162 0.000 1.208 394 N CA -0.084 52.933 53.050 -0.056 0.000 0.834 394 N CB 0.275 38.696 38.487 -0.111 0.000 1.072 394 N HN 0.205 nan 8.380 nan 0.000 0.472 395 Y N -0.477 119.914 120.300 0.150 0.000 2.444 395 Y HA 0.235 4.782 4.550 -0.005 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 0.327 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 -0.140 121.238 121.223 0.259 0.000 2.141 396 L HA -0.200 4.138 4.340 -0.005 0.000 0.209 396 L C 2.044 179.007 176.870 0.156 0.000 1.094 396 L CA 1.501 56.466 54.840 0.208 0.000 0.763 396 L CB -0.301 41.820 42.059 0.103 0.000 0.908 396 L HN 0.155 nan 8.230 nan 0.000 0.437 397 K N -0.326 120.132 120.400 0.096 0.000 2.103 397 K HA -0.165 4.152 4.320 -0.005 0.000 0.204 397 K C 1.665 178.307 176.600 0.070 0.000 1.052 397 K CA 1.215 57.533 56.287 0.052 0.000 0.945 397 K CB -0.136 32.372 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 4.433 4.640 -0.005 0.000 0.190 398 D C 0.025 176.414 176.300 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 40.773 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.816 122.154 120.300 0.064 0.000 2.624 399 Y HA 0.103 4.650 4.550 -0.004 0.000 0.354 399 Y C -0.289 175.623 175.900 0.021 0.000 1.051 399 Y CA -1.174 56.937 58.100 0.019 0.000 1.377 399 Y CB -0.465 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 5.628 124.188 118.700 -0.233 0.000 2.414 400 N HA 0.159 4.896 4.740 -0.005 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 39.120 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.878 122.084 121.223 -0.029 0.000 2.493 401 L HA 0.610 4.947 4.340 -0.005 0.000 0.265 401 L C 0.313 177.171 176.870 -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 4.069 126.870 122.820 -0.033 0.000 1.924 402 A HA 0.424 4.742 4.320 -0.005 0.000 0.211 402 A C -1.532 176.030 177.584 -0.038 0.000 1.198 402 A CA 0.336 52.353 52.037 -0.033 0.000 0.657 402 A CB -1.401 17.577 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 0.131 31.789 31.700 -0.070 0.000 0.836 404 I N -0.252 120.274 120.570 -0.074 0.000 2.906 404 I HA 0.046 4.213 4.170 -0.005 0.000 0.301 404 I C 0.005 176.063 176.117 -0.099 0.000 1.221 404 I CA 0.630 61.886 61.300 -0.072 0.000 1.435 404 I CB -1.174 36.789 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.649 119.149 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.005 4.350 -0.005 0.000 0.291 405 T C -2.660 171.946 174.700 -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 70.508 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 -0.509 176.653 177.300 -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 5.057 4.470 -0.005 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 1.146 121.688 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.987 4.170 -0.005 0.000 0.295 408 I C -0.424 175.710 176.117 0.029 0.000 1.011 408 I CA -0.583 60.704 61.300 -0.021 0.000 1.326 408 I CB 0.212 38.195 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 4.764 4.170 -0.005 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 1.290 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 2.960 118.739 115.700 0.132 0.000 2.565 410 S HA 0.634 5.102 4.470 -0.005 0.000 0.274 410 S C -2.468 172.185 174.600 0.088 0.000 1.309 410 S CA -0.697 57.610 58.200 0.178 0.000 1.043 410 S CB 0.317 63.722 63.200 0.341 0.000 0.939 410 S HN 0.618 nan 8.310 nan 0.000 0.504 411 P HA 0.091 nan 4.420 nan 0.000 0.267 411 P C -0.526 176.494 177.300 -0.466 0.000 1.200 411 P CA -0.276 62.670 63.100 -0.258 0.000 0.772 411 P CB 0.268 31.645 31.700 -0.539 0.000 0.855 412 N N 2.020 120.545 118.700 -0.292 0.000 2.448 412 N HA 0.065 4.802 4.740 -0.005 0.000 0.250 412 N C -1.056 174.278 175.510 -0.295 0.000 1.136 412 N CA -0.028 52.886 53.050 -0.226 0.000 0.953 412 N CB -0.712 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 2.463 122.702 120.300 -0.102 0.000 2.359 413 Y HA 0.194 4.742 4.550 -0.005 0.000 0.330 413 Y C 0.619 176.316 175.900 -0.339 0.000 1.143 413 Y CA -0.376 57.532 58.100 -0.320 0.000 1.318 413 Y CB 0.870 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 4.997 126.094 121.223 -0.211 0.000 2.313 414 L HA 0.488 4.826 4.340 -0.005 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 42.852 42.059 -0.026 0.000 1.236 414 L HN 0.570 nan 8.230 nan 0.000 0.419 415 F N 4.288 124.237 119.950 -0.001 0.000 2.492 415 F HA 0.499 5.023 4.527 -0.005 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 40.737 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.908 123.498 120.570 0.035 0.000 2.355 416 I HA 0.228 4.395 4.170 -0.005 0.000 0.288 416 I C -0.145 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.840 60.398 61.300 -0.103 0.000 1.163 416 I CB 1.194 38.997 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 4.617 4.320 -0.005 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 0.705 33.210 32.500 0.009 0.000 1.123 417 K HN 0.540 nan 8.250 nan 0.000 0.473 418 T N 3.207 117.832 114.554 0.119 0.000 2.837 418 T HA 0.232 4.579 4.350 -0.005 0.000 0.285 418 T C -0.102 174.660 174.700 0.103 0.000 0.984 418 T CA -0.565 61.605 62.100 0.116 0.000 1.049 418 T CB 0.693 69.657 68.868 0.161 0.000 0.947 418 T HN 0.360 nan 8.240 nan 0.000 0.472 419 N N 2.159 120.907 118.700 0.080 0.000 2.696 419 N HA 0.446 5.183 4.740 -0.005 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 4.914 4.340 -0.005 0.000 0.269 420 L C -0.715 176.183 176.870 0.047 0.000 1.084 420 L CA -0.105 54.771 54.840 0.060 0.000 0.802 420 L CB 0.776 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 4.918 4.320 -0.005 0.000 0.249 421 K C -1.767 174.870 176.600 0.063 0.000 0.966 421 K CA -0.541 55.777 56.287 0.050 0.000 0.827 421 K CB 2.122 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 1.955 121.914 119.914 0.076 0.000 2.487 422 V HA 0.413 4.530 4.120 -0.005 0.000 0.298 422 V C -0.053 176.139 176.094 0.164 0.000 1.028 422 V CA -0.819 61.537 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 3.527 118.181 114.554 0.167 0.000 2.795 423 T HA 0.743 5.091 4.350 -0.005 0.000 0.282 423 T C -0.812 174.022 174.700 0.223 0.000 0.980 423 T CA -0.385 61.833 62.100 0.196 0.000 1.012 423 T CB 0.978 69.941 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.682 122.014 120.300 0.054 0.000 2.605 424 Y HA 0.832 5.380 4.550 -0.004 0.000 0.343 424 Y C -0.581 175.350 175.900 0.052 0.000 1.036 424 Y CA -2.158 55.972 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 0.856 nan 8.280 nan 0.000 0.481 425 A N 3.277 126.113 122.820 0.026 0.000 2.309 425 A HA 0.401 4.719 4.320 -0.005 0.000 0.290 425 A C 0.707 178.262 177.584 -0.047 0.000 1.206 425 A CA -0.636 51.367 52.037 -0.057 0.000 0.850 425 A CB -0.142 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 2.420 123.550 121.223 -0.155 0.000 1.971 426 L HA -0.332 4.005 4.340 -0.005 0.000 0.215 426 L C 2.381 179.281 176.870 0.051 0.000 1.072 426 L CA 2.562 57.372 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 -0.338 118.378 118.700 0.027 0.000 2.060 427 N HA -0.224 4.513 4.740 -0.005 0.000 0.195 427 N C 1.130 176.677 175.510 0.063 0.000 1.028 427 N CA 1.164 54.237 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 0.419 120.871 120.400 0.088 0.000 2.458 428 K HA 0.186 4.503 4.320 -0.005 0.000 0.194 428 K C -0.103 176.585 176.600 0.146 0.000 1.024 428 K CA -0.016 56.334 56.287 0.105 0.000 1.108 428 K CB 0.216 32.781 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 0.143 4.481 4.340 -0.005 0.000 0.281 429 L C 0.692 177.634 176.870 0.120 0.000 1.018 429 L CA 0.012 54.978 54.840 0.209 0.000 0.841 429 L CB 1.410 43.686 42.059 0.363 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.474 122.298 119.800 0.040 0.000 2.033 430 Q HA -0.021 4.317 4.340 -0.005 0.000 0.196 430 Q C 0.304 176.243 176.000 -0.101 0.000 0.970 430 Q CA 1.127 56.900 55.803 -0.051 0.000 0.828 430 Q CB 0.341 29.008 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 -0.215 0.000 2.869 431 E HA 0.158 4.505 4.350 -0.005 0.000 0.258 431 E C -0.270 176.340 176.600 0.016 0.000 1.354 431 E CA -0.202 56.055 56.400 -0.239 0.000 1.065 431 E CB 0.375 29.629 29.700 -0.743 0.000 1.215 431 E HN -0.015 nan 8.360 nan 0.000 0.659 432 S N -0.493 115.251 115.700 0.073 0.000 2.593 432 S HA -0.022 4.446 4.470 -0.005 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 0.767 121.021 120.200 0.090 0.000 2.085 433 E HA -0.228 4.120 4.350 -0.005 0.000 0.194 433 E C 1.973 178.594 176.600 0.035 0.000 0.994 433 E CA 1.481 57.892 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 0.707 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 4.121 4.340 -0.005 0.000 0.205 434 Q C 1.619 177.676 176.000 0.094 0.000 0.980 434 Q CA 1.859 57.701 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 4.536 4.660 -0.005 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 1.323 122.538 121.223 -0.013 0.000 1.991 436 L HA -0.319 4.018 4.340 -0.005 0.000 0.221 436 L C 2.198 178.862 176.870 -0.343 0.000 1.079 436 L CA 2.722 57.380 54.840 -0.302 0.000 0.778 436 L CB -1.275 40.680 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 4.070 4.350 -0.005 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 0.846 109.523 108.800 -0.205 0.000 2.556 438 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.220 438 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.220 438 G C 1.540 176.264 174.900 -0.292 0.000 1.156 438 G CA 1.402 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 0.383 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.062 4.275 4.340 -0.005 0.000 0.203 439 Q C 2.541 178.374 176.000 -0.278 0.000 0.976 439 Q CA 1.684 57.160 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 -3.180 117.258 120.570 -0.220 0.000 2.494 440 I HA 0.034 4.202 4.170 -0.005 0.000 0.250 440 I C 2.100 178.186 176.117 -0.051 0.000 1.112 440 I CA 0.719 61.952 61.300 -0.112 0.000 1.438 440 I CB -0.469 37.474 38.000 -0.094 0.000 1.111 440 I HN 0.121 nan 8.210 nan 0.000 0.431 441 I N 2.027 122.576 120.570 -0.034 0.000 2.657 441 I HA -0.284 3.883 4.170 -0.005 0.000 0.261 441 I C 1.636 177.807 176.117 0.089 0.000 1.212 441 I CA 1.603 62.939 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 0.266 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 4.526 4.640 -0.005 0.000 0.202 442 D C 2.101 178.436 176.300 0.059 0.000 0.972 442 D CA 0.769 54.795 54.000 0.043 0.000 0.837 442 D CB -0.091 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 0.855 121.281 120.400 0.044 0.000 2.063 443 K HA -0.082 4.235 4.320 -0.005 0.000 0.208 443 K C 2.313 178.971 176.600 0.096 0.000 1.048 443 K CA 0.423 56.785 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 0.890 121.442 120.570 -0.032 0.000 2.163 444 I HA -0.319 3.848 4.170 -0.005 0.000 0.243 444 I C 2.175 178.196 176.117 -0.160 0.000 1.085 444 I CA 1.677 62.869 61.300 -0.180 0.000 1.347 444 I CB -0.345 37.332 38.000 -0.538 0.000 1.044 444 I HN 0.185 nan 8.210 nan 0.000 0.408 445 D N 0.538 120.877 120.400 -0.103 0.000 2.117 445 D HA -0.196 4.442 4.640 -0.005 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 -0.651 119.904 120.500 0.092 0.000 2.152 446 R HA -0.169 4.169 4.340 -0.005 0.000 0.232 446 R C 1.921 178.226 176.300 0.008 0.000 1.117 446 R CA 0.872 57.034 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 4.383 4.550 -0.004 0.000 0.293 447 Y C 1.620 177.298 175.900 -0.369 0.000 1.124 447 Y CA 1.145 58.705 58.100 -0.900 0.000 1.159 447 Y CB -0.683 36.823 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 4.289 4.550 -0.005 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 -0.745 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 -1.932 112.646 114.554 0.039 0.000 2.684 449 T HA -0.215 4.132 4.350 -0.005 0.000 0.267 449 T C 1.633 176.310 174.700 -0.039 0.000 1.036 449 T CA 1.754 63.866 62.100 0.020 0.000 1.148 449 T CB -0.461 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 1.060 121.220 120.200 -0.066 0.000 2.028 450 E HA -0.096 4.251 4.350 -0.005 0.000 0.190 450 E C 1.613 178.150 176.600 -0.105 0.000 0.984 450 E CA 1.379 57.753 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 -1.168 119.070 120.400 -0.270 0.000 2.417 451 D HA 0.036 4.673 4.640 -0.005 0.000 0.207 451 D C 1.319 177.408 176.300 -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 0.266 119.912 119.914 -0.447 0.000 2.996 452 V HA 0.076 4.193 4.120 -0.005 0.000 0.235 452 V C 0.505 176.493 176.094 -0.177 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 -0.005 nan 8.190 nan 0.000 0.484 453 E N 1.760 121.895 120.200 -0.107 0.000 1.775 453 E HA 0.441 4.788 4.350 -0.005 0.000 0.266 453 E C -0.900 175.648 176.600 -0.086 0.000 1.191 453 E CA 0.332 56.700 56.400 -0.052 0.000 1.048 453 E CB -0.033 29.684 29.700 0.028 0.000 1.081 453 E HN 0.453 nan 8.360 nan 0.000 0.434 454 I N 1.087 121.568 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.303 4.170 -0.005 0.000 0.295 454 I C -0.825 175.209 176.117 -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 39.543 38.000 -0.012 0.000 1.402 454 I HN 0.182 nan 8.210 nan 0.000 0.500 455 F N 5.105 125.058 119.950 0.006 0.000 2.467 455 F HA 0.252 4.776 4.527 -0.004 0.000 0.362 455 F C 1.368 177.171 175.800 0.006 0.000 1.090 455 F CA 0.449 58.448 58.000 -0.001 0.000 1.202 455 F CB 0.269 39.272 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.169 118.612 118.700 0.135 0.000 2.900 456 N HA -0.239 4.498 4.740 -0.005 0.000 0.240 456 N C 0.285 175.849 175.510 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 0.027 115.757 115.700 0.050 0.000 2.608 457 S HA 0.532 4.999 4.470 -0.005 0.000 0.261 457 S C 0.496 175.100 174.600 0.006 0.000 1.314 457 S CA 0.190 58.403 58.200 0.022 0.000 0.992 457 S CB 0.886 64.072 63.200 -0.023 0.000 0.935 457 S HN 0.437 nan 8.310 nan 0.000 0.564 458 S N 1.255 116.943 115.700 -0.021 0.000 2.627 458 S HA 0.653 5.120 4.470 -0.005 0.000 0.283 458 S C -1.062 173.482 174.600 -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 1.713 121.521 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.196 4.527 -0.005 0.000 0.350 459 F C -0.014 175.688 175.800 -0.164 0.000 1.114 459 F CA -0.477 57.397 58.000 -0.211 0.000 1.135 459 F CB 0.669 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 4.591 4.320 -0.005 0.000 0.305 460 A C 1.087 178.171 177.584 -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 1.748 121.768 120.400 -0.633 0.000 2.160 461 K HA -0.197 4.120 4.320 -0.005 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 4.357 4.470 -0.005 0.000 0.231 462 S C 1.872 176.317 174.600 -0.259 0.000 1.014 462 S CA 1.063 59.144 58.200 -0.199 0.000 0.965 462 S CB -0.069 63.045 63.200 -0.144 0.000 0.785 462 S HN 0.324 nan 8.310 nan 0.000 0.495 463 K N 1.421 121.582 120.400 -0.400 0.000 2.021 463 K HA 0.094 4.412 4.320 -0.005 0.000 0.205 463 K C 2.440 178.669 176.600 -0.618 0.000 1.047 463 K CA 1.314 57.315 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 0.014 119.041 119.600 -0.955 0.000 2.213 464 M HA -0.101 4.376 4.480 -0.005 0.000 0.263 464 M C 1.468 177.618 176.300 -0.249 0.000 1.062 464 M CA 1.611 56.457 55.300 -0.758 0.000 1.105 464 M CB -0.300 32.000 32.600 -0.499 0.000 1.385 464 M HN 0.013 nan 8.290 nan 0.000 0.417 465 L N 0.716 121.816 121.223 -0.205 0.000 2.083 465 L HA -0.134 4.203 4.340 -0.005 0.000 0.209 465 L C 3.015 179.834 176.870 -0.085 0.000 1.083 465 L CA 1.906 56.687 54.840 -0.098 0.000 0.752 465 L CB -1.076 40.934 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.564 111.920 114.554 -0.116 0.000 2.915 466 T HA -0.208 4.139 4.350 -0.005 0.000 0.269 466 T C 1.732 176.359 174.700 -0.122 0.000 1.071 466 T CA 0.942 62.973 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 4.521 4.550 -0.005 0.000 0.287 467 Y C 2.866 178.693 175.900 -0.122 0.000 1.134 467 Y CA 1.340 59.342 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 0.268 120.209 119.914 0.044 0.000 2.252 468 V HA -0.366 3.751 4.120 -0.005 0.000 0.249 468 V C 1.783 177.855 176.094 -0.036 0.000 1.056 468 V CA 2.238 64.536 62.300 -0.004 0.000 1.022 468 V CB -0.713 31.105 31.823 -0.008 0.000 0.641 468 V HN 0.376 nan 8.190 nan 0.000 0.445 469 D N -0.237 120.135 120.400 -0.047 0.000 2.203 469 D HA -0.202 4.436 4.640 -0.005 0.000 0.199 469 D C 1.837 178.078 176.300 -0.100 0.000 0.997 469 D CA 1.629 55.593 54.000 -0.060 0.000 0.863 469 D CB -0.352 40.408 40.800 -0.067 0.000 0.928 469 D HN 0.496 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 4.743 4.640 -0.005 0.000 0.218 470 D C 1.650 177.849 176.300 -0.168 0.000 1.004 470 D CA 0.447 54.337 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 -0.418 122.332 122.820 -0.116 0.000 2.119 471 A HA 0.110 4.428 4.320 -0.005 0.000 0.217 471 A C 0.646 178.170 177.584 -0.100 0.000 1.153 471 A CA 0.685 52.661 52.037 -0.102 0.000 0.692 471 A CB 0.067 19.007 19.000 -0.101 0.000 0.799 471 A HN 0.286 nan 8.150 nan 0.000 0.458 472 D N -4.795 115.547 120.400 -0.096 0.000 2.622 472 D HA 0.428 5.065 4.640 -0.005 0.000 0.255 472 D C -0.333 175.924 176.300 -0.071 0.000 1.246 472 D CA -0.578 53.421 54.000 -0.002 0.000 0.795 472 D CB 0.692 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 -0.490 118.626 119.070 0.076 0.000 2.536 473 H HA 0.243 4.796 4.556 -0.005 0.000 0.276 473 H C 0.773 176.142 175.328 0.069 0.000 1.019 473 H CA 0.569 56.652 56.048 0.058 0.000 1.159 473 H CB 0.550 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 4.587 4.470 -0.005 0.000 0.249 474 S C -0.232 174.468 174.600 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 63.535 63.200 0.204 0.000 1.017 474 S HN 0.004 nan 8.310 nan 0.000 0.576 475 V N 3.136 123.111 119.914 0.102 0.000 2.217 475 V HA 0.404 4.521 4.120 -0.005 0.000 0.264 475 V C 1.254 177.387 176.094 0.065 0.000 1.107 475 V CA -0.210 62.148 62.300 0.096 0.000 0.913 475 V CB 0.159 32.001 31.823 0.032 0.000 1.153 475 V HN 0.531 nan 8.190 nan 0.000 0.469 476 I N 2.584 123.205 120.570 0.083 0.000 2.335 476 I HA -0.023 4.144 4.170 -0.005 0.000 0.251 476 I C 1.229 177.363 176.117 0.028 0.000 1.129 476 I CA 1.681 63.010 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 -0.471 108.352 108.800 0.038 0.000 2.433 477 G HA2 0.381 4.338 3.960 -0.005 0.000 0.306 477 G HA3 0.381 4.338 3.960 -0.005 0.000 0.306 477 G C -1.133 173.793 174.900 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 5.408 4.470 -0.005 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 5.434 4.470 -0.005 0.000 0.287 479 S C -0.889 173.735 174.600 0.041 0.000 1.168 479 S CA -0.563 57.659 58.200 0.038 0.000 0.832 479 S CB 1.059 64.288 63.200 0.048 0.000 1.166 479 S HN 2.266 nan 8.310 nan 0.000 0.493 480 A N 0.043 122.889 122.820 0.043 0.000 2.585 480 A HA 0.690 5.007 4.320 -0.005 0.000 0.299 480 A C -0.918 176.701 177.584 0.058 0.000 1.047 480 A CA -0.538 51.532 52.037 0.056 0.000 0.723 480 A CB 1.148 20.188 19.000 0.067 0.000 1.275 480 A HN 0.898 nan 8.150 nan 0.000 0.408 481 T N 2.622 117.214 114.554 0.062 0.000 2.881 481 T HA 0.618 4.965 4.350 -0.005 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 69.293 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 4.921 4.170 -0.005 0.000 0.308 482 I C -0.647 175.481 176.117 0.018 0.000 1.016 482 I CA -0.916 60.413 61.300 0.048 0.000 1.098 482 I CB 1.983 40.025 38.000 0.071 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.069 122.869 119.800 0.001 0.000 2.495 483 Q HA 0.581 4.918 4.340 -0.005 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 31.983 28.738 0.031 0.000 1.459 483 Q HN 0.667 nan 8.270 nan 0.000 0.422 484 M N 1.779 121.341 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.927 4.480 -0.005 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 1.632 34.093 32.600 -0.232 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 4.614 4.120 -0.005 0.000 0.291 485 V C -0.499 175.702 176.094 0.178 0.000 1.018 485 V CA -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.444 33.043 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 4.799 4.340 -0.005 0.000 0.319 486 R C -0.173 176.175 176.300 0.080 0.000 0.984 486 R CA -0.209 55.956 56.100 0.109 0.000 0.861 486 R CB 1.046 31.284 30.300 -0.103 0.000 1.104 486 R HN 0.761 nan 8.270 nan 0.000 0.451 487 E N 2.888 123.193 120.200 0.176 0.000 2.089 487 E HA 0.166 4.513 4.350 -0.005 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 1.349 31.215 29.700 0.277 0.000 1.076 487 E HN 0.248 nan 8.360 nan 0.000 0.396 488 V N 4.593 124.550 119.914 0.070 0.000 2.488 488 V HA -0.045 4.072 4.120 -0.005 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 0.044 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 2.994 122.795 119.800 0.001 0.000 2.046 489 Q HA -0.071 4.267 4.340 -0.005 0.000 0.200 489 Q C 0.718 176.726 176.000 0.013 0.000 0.975 489 Q CA 1.224 57.024 55.803 -0.005 0.000 0.836 489 Q CB 0.083 28.797 28.738 -0.040 0.000 0.896 489 Q HN 0.767 nan 8.270 nan 0.000 0.428 490 N N -0.309 118.382 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.839 4.740 -0.005 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 3.106 123.037 119.950 -0.031 0.000 2.325 491 F HA 0.116 4.640 4.527 -0.005 0.000 0.299 491 F C 1.386 177.241 175.800 0.092 0.000 1.090 491 F CA 0.434 58.427 58.000 -0.013 0.000 1.392 491 F CB -0.620 38.186 39.000 -0.325 0.000 1.053 491 F HN 0.546 nan 8.300 nan 0.000 0.521 492 Y N 2.614 122.158 120.300 -1.261 0.000 2.220 492 Y HA 0.077 4.625 4.550 -0.004 0.000 0.291 492 Y C 0.475 176.141 175.900 -0.391 0.000 1.129 492 Y CA 1.294 58.747 58.100 -1.079 0.000 1.161 492 Y CB -0.011 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 4.706 4.320 -0.005 0.000 0.257 493 K C -0.549 175.548 176.600 -0.838 0.000 0.932 493 K CA -0.521 55.393 56.287 -0.621 0.000 0.812 493 K CB 1.414 33.706 32.500 -0.347 0.000 1.326 493 K HN -0.043 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 0.195 4.542 4.350 -0.005 0.000 0.314 494 T C -2.164 172.176 174.700 -0.600 0.000 1.057 494 T CA -1.056 60.395 62.100 -1.082 0.000 1.047 494 T CB -0.202 67.969 68.868 -1.162 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.059 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 -0.257 62.717 63.100 -0.210 0.000 0.783 495 P CB 0.406 32.001 31.700 -0.176 0.000 0.898 496 E N 1.559 121.741 120.200 -0.030 0.000 2.200 496 E HA -0.317 4.030 4.350 -0.005 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 1.129 123.959 122.820 0.016 0.000 1.922 497 A HA 0.548 4.865 4.320 -0.005 0.000 0.216 497 A C 1.406 179.003 177.584 0.022 0.000 1.370 497 A CA 1.322 53.361 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 0.561 nan 8.150 nan 0.000 0.487 498 G N -1.709 107.074 108.800 -0.029 0.000 2.494 498 G HA2 0.460 4.418 3.960 -0.005 0.000 0.308 498 G HA3 0.460 4.418 3.960 -0.005 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 0.330 120.778 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.976 4.170 -0.005 0.000 0.292 499 I C -0.350 175.634 176.117 -0.222 0.000 1.001 499 I CA -1.178 59.976 61.300 -0.243 0.000 1.119 499 I CB 1.460 39.272 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 -0.231 0.000 2.435 500 K HA 0.425 4.743 4.320 -0.005 0.000 0.251 500 K C -1.068 175.405 176.600 -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 0.482 nan 8.250 nan 0.000 0.436 501 Y N 0.839 121.137 120.300 -0.004 0.000 2.462 501 Y HA 0.095 4.643 4.550 -0.004 0.000 0.261 501 Y C -0.035 175.879 175.900 0.023 0.000 1.146 501 Y CA -0.072 58.033 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 0.794 119.581 118.700 0.145 0.000 2.708 502 N HA -0.251 4.486 4.740 -0.005 0.000 0.251 502 N C -1.057 174.564 175.510 0.184 0.000 1.123 502 N CA 1.055 54.177 53.050 0.120 0.000 0.739 502 N CB -1.516 37.027 38.487 0.094 0.000 1.113 502 N HN 0.411 nan 8.380 nan 0.000 0.561 503 N N -0.173 118.652 118.700 0.208 0.000 2.598 503 N HA 0.132 4.870 4.740 -0.005 0.000 0.263 503 N C -1.128 174.478 175.510 0.159 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 0.423 4.761 4.340 -0.005 0.000 0.259 504 Q C -0.134 175.922 176.000 0.094 0.000 0.976 504 Q CA -0.246 55.634 55.803 0.127 0.000 0.923 504 Q CB 0.423 29.234 28.738 0.121 0.000 1.185 504 Q HN 0.569 nan 8.270 nan 0.000 0.410 505 I N -0.545 120.092 120.570 0.112 0.000 3.062 505 I HA 0.544 4.711 4.170 -0.005 0.000 0.316 505 I C -0.302 175.922 176.117 0.179 0.000 1.041 505 I CA -1.077 60.273 61.300 0.084 0.000 1.069 505 I CB 1.440 39.448 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 4.619 4.320 -0.005 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 0.335 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 4.743 4.640 -0.005 0.000 0.245 507 D C 0.092 176.455 176.300 0.105 0.000 1.120 507 D CA 0.508 54.479 54.000 -0.049 0.000 0.890 507 D CB 0.620 41.331 40.800 -0.148 0.000 1.201 507 D HN 0.487 nan 8.370 nan 0.000 0.433 508 R N 0.137 120.758 120.500 0.202 0.000 4.010 508 R HA -0.256 4.081 4.340 -0.005 0.000 0.409 508 R C 1.540 177.933 176.300 0.155 0.000 1.120 508 R CA 1.154 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 0.229 116.033 115.700 0.174 0.000 2.355 509 S HA 0.012 4.480 4.470 -0.005 0.000 0.222 509 S C 1.022 175.694 174.600 0.120 0.000 1.031 509 S CA 0.743 59.017 58.200 0.124 0.000 0.993 509 S CB 0.040 63.311 63.200 0.118 0.000 0.859 509 S HN 0.374 nan 8.310 nan 0.000 0.453 510 M N 2.737 122.422 119.600 0.140 0.000 2.390 510 M HA 0.035 4.513 4.480 -0.005 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 -0.265 32.419 32.600 0.141 0.000 2.025 510 M HN 0.508 nan 8.290 nan 0.000 0.461 511 E N 3.668 123.965 120.200 0.163 0.000 2.343 511 E HA 0.401 4.748 4.350 -0.005 0.000 0.286 511 E C -1.195 175.541 176.600 0.226 0.000 0.915 511 E CA -0.938 55.545 56.400 0.137 0.000 0.784 511 E CB 0.938 30.708 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.564 118.351 115.700 0.146 0.000 2.634 512 S HA 0.270 4.737 4.470 -0.005 0.000 0.261 512 S C 0.406 175.152 174.600 0.243 0.000 1.271 512 S CA -0.171 58.148 58.200 0.199 0.000 0.985 512 S CB 0.375 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 -0.151 118.729 118.700 0.299 0.000 2.374 513 N HA 0.397 5.134 4.740 -0.005 0.000 0.284 513 N C -0.364 175.178 175.510 0.053 0.000 1.280 513 N CA -0.321 52.859 53.050 0.218 0.000 0.963 513 N CB -0.318 38.340 38.487 0.285 0.000 1.141 513 N HN 0.805 nan 8.380 nan 0.000 0.565 514 T N -2.534 112.015 114.554 -0.008 0.000 2.875 514 T HA 0.610 4.957 4.350 -0.005 0.000 0.284 514 T C -0.540 174.119 174.700 -0.068 0.000 0.995 514 T CA -0.848 61.137 62.100 -0.191 0.000 1.060 514 T CB -0.085 68.700 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.005 118.958 119.950 0.021 0.000 2.578 515 F HA 0.694 5.218 4.527 -0.004 0.000 0.311 515 F C -0.275 175.565 175.800 0.067 0.000 1.094 515 F CA -1.395 56.609 58.000 0.007 0.000 0.923 515 F CB 1.142 40.100 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.974 118.824 115.700 0.251 0.000 2.516 516 S HA 0.248 4.715 4.470 -0.005 0.000 0.282 516 S C -0.796 173.966 174.600 0.269 0.000 1.286 516 S CA -0.365 57.931 58.200 0.160 0.000 1.066 516 S CB 0.169 63.401 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 5.047 4.527 -0.005 0.000 0.333 517 F C -0.082 175.507 175.800 -0.351 0.000 1.095 517 F CA -1.239 56.687 58.000 -0.123 0.000 1.038 517 F CB 0.913 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 2.989 120.911 118.700 -1.297 0.000 2.546 518 N HA 0.147 4.884 4.740 -0.005 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 39.333 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.715 117.732 115.700 -1.138 0.000 2.363 519 S HA -0.001 4.467 4.470 -0.005 0.000 0.218 519 S C 1.374 175.787 174.600 -0.312 0.000 1.035 519 S CA 1.383 59.235 58.200 -0.579 0.000 1.043 519 S CB -0.543 62.573 63.200 -0.140 0.000 0.986 519 S HN 0.786 nan 8.310 nan 0.000 0.423 520 G N 0.427 109.092 108.800 -0.225 0.000 2.425 520 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.177 520 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.177 520 G C 0.043 174.898 174.900 -0.075 0.000 0.999 520 G CA -0.316 44.701 45.100 -0.139 0.000 0.723 520 G HN 0.642 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 0.586 4.923 4.340 -0.005 0.000 0.270 521 R C 0.540 176.825 176.300 -0.026 0.000 1.074 521 R CA -0.357 55.732 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 1.082 121.474 120.400 -0.014 0.000 2.098 522 K HA 0.149 4.466 4.320 -0.005 0.000 0.261 522 K C 0.006 176.603 176.600 -0.005 0.000 0.987 522 K CA -0.436 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 2.125 122.035 119.914 -0.007 0.000 3.431 523 V HA -0.006 4.112 4.120 -0.005 0.000 0.253 523 V C -0.142 175.953 176.094 0.001 0.000 1.184 523 V CA 0.150 62.450 62.300 0.001 0.000 1.104 523 V CB -0.016 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 3.581 123.494 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.950 4.120 -0.005 0.000 0.251 524 V C -0.524 175.569 176.094 -0.001 0.000 0.667 524 V CA 1.120 63.419 62.300 -0.002 0.000 0.844 524 V CB -1.930 29.893 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.091 121.789 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.246 4.740 -0.005 0.000 0.275 525 N C -1.978 173.530 175.510 -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 -0.035 nan 4.420 nan 0.000 0.228 526 P C 0.057 177.355 177.300 -0.003 0.000 1.151 526 P CA 0.849 63.948 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 -1.532 118.867 120.400 -0.003 0.000 2.097 527 D HA -0.109 4.528 4.640 -0.005 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 -0.793 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 -0.871 113.679 114.554 -0.005 0.000 3.327 528 T HA 0.540 4.887 4.350 -0.005 0.000 0.244 528 T C 0.515 175.210 174.700 -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 0.313 nan 8.240 nan 0.000 0.575 529 G N 1.767 110.563 108.800 -0.007 0.000 2.947 529 G HA2 -0.176 3.782 3.960 -0.005 0.000 0.251 529 G HA3 -0.176 3.782 3.960 -0.005 0.000 0.251 529 G C 0.141 175.036 174.900 -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 0.583 121.801 121.223 -0.008 0.000 3.284 530 L HA 0.525 4.862 4.340 -0.005 0.000 0.294 530 L C 0.172 177.036 176.870 -0.009 0.000 1.183 530 L CA 0.238 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.111 43.166 42.059 -0.007 0.000 1.513 530 L HN 0.440 nan 8.230 nan 0.000 0.601 531 E N 0.888 121.081 120.200 -0.012 0.000 2.367 531 E HA 0.263 4.610 4.350 -0.005 0.000 0.292 531 E C -1.129 175.458 176.600 -0.020 0.000 0.900 531 E CA -0.276 56.115 56.400 -0.016 0.000 0.807 531 E CB 2.363 32.052 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.261 121.449 120.200 -0.021 0.000 2.227 532 E HA 0.275 4.622 4.350 -0.005 0.000 0.268 532 E C -0.949 175.628 176.600 -0.038 0.000 0.990 532 E CA -0.561 55.822 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 1.430 121.796 120.400 -0.057 0.000 2.477 533 D HA 0.166 4.803 4.640 -0.005 0.000 0.239 533 D C -0.652 175.587 176.300 -0.101 0.000 1.102 533 D CA -0.622 53.329 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 4.179 124.048 119.914 -0.076 0.000 2.621 534 V HA -0.114 4.003 4.120 -0.005 0.000 0.300 534 V C -0.076 175.920 176.094 -0.164 0.000 1.031 534 V CA 0.709 62.971 62.300 -0.064 0.000 1.210 534 V CB -0.463 31.350 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.618 127.755 121.223 -0.143 0.000 2.415 535 L HA 0.572 4.909 4.340 -0.005 0.000 0.268 535 L C -0.612 176.191 176.870 -0.113 0.000 0.984 535 L CA -1.127 53.560 54.840 -0.255 0.000 0.853 535 L CB 0.732 42.663 42.059 -0.215 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 5.320 4.550 -0.005 0.000 0.337 536 Y C 0.045 175.954 175.900 0.016 0.000 1.039 536 Y CA -1.232 56.879 58.100 0.019 0.000 1.109 536 Y CB 0.749 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 1.585 122.081 120.400 0.160 0.000 2.341 537 D HA 0.341 4.978 4.640 -0.005 0.000 0.235 537 D C -0.796 175.482 176.300 -0.036 0.000 1.265 537 D CA 0.462 54.483 54.000 0.034 0.000 0.888 537 D CB 1.113 41.901 40.800 -0.021 0.000 1.192 537 D HN 0.512 nan 8.370 nan 0.000 0.462 538 V N -0.081 119.680 119.914 -0.255 0.000 3.106 538 V HA 0.371 4.489 4.120 -0.005 0.000 0.280 538 V C -0.739 174.883 176.094 -0.787 0.000 1.525 538 V CA -0.877 61.166 62.300 -0.428 0.000 0.999 538 V CB 2.295 33.919 31.823 -0.331 0.000 1.186 538 V HN 0.746 nan 8.190 nan 0.000 0.448 539 R N 3.953 124.121 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.187 4.340 -0.005 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 2.480 32.639 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 4.687 4.170 -0.005 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 4.193 124.010 119.914 -0.163 0.000 3.093 541 V HA 0.644 4.761 4.120 -0.005 0.000 0.320 541 V C 0.526 176.550 176.094 -0.117 0.000 1.093 541 V CA -0.511 61.735 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 0.349 116.041 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.251 4.470 -0.005 0.000 0.302 542 S C -0.262 174.409 174.600 0.117 0.000 1.082 542 S CA 0.032 58.247 58.200 0.026 0.000 1.009 542 S CB 1.930 65.176 63.200 0.076 0.000 1.069 542 S HN 1.158 nan 8.310 nan 0.000 0.500 543 T N -0.361 114.275 114.554 0.137 0.000 2.889 543 T HA 0.506 4.854 4.350 -0.005 0.000 0.278 543 T C -0.657 174.189 174.700 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 4.856 4.640 -0.005 0.000 0.245 544 D C 0.392 176.697 176.300 0.007 0.000 1.120 544 D CA -0.050 53.967 54.000 0.028 0.000 0.890 544 D CB 0.630 41.438 40.800 0.013 0.000 1.201 544 D HN 0.411 nan 8.370 nan 0.000 0.433 545 R N 1.851 122.224 120.500 -0.211 0.000 2.566 545 R HA -0.025 4.312 4.340 -0.005 0.000 0.273 545 R C 0.713 177.011 176.300 -0.004 0.000 0.981 545 R CA 0.027 56.053 56.100 -0.124 0.000 1.091 545 R CB 0.241 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 1.124 121.558 120.400 0.057 0.000 2.398 546 D HA 0.016 4.653 4.640 -0.005 0.000 0.264 546 D C -0.548 175.771 176.300 0.031 0.000 1.263 546 D CA -0.627 53.405 54.000 0.053 0.000 1.037 546 D CB 0.252 41.098 40.800 0.077 0.000 1.101 546 D HN 0.405 nan 8.370 nan 0.000 0.551 547 S N -1.118 114.601 115.700 0.031 0.000 2.531 547 S HA 0.196 4.663 4.470 -0.005 0.000 0.279 547 S C 0.658 175.279 174.600 0.034 0.000 1.305 547 S CA -0.151 58.063 58.200 0.025 0.000 1.058 547 S CB 0.737 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 1.044 121.464 120.400 0.032 0.000 3.500 548 K HA -0.225 4.092 4.320 -0.005 0.000 0.313 548 K C 0.826 177.462 176.600 0.059 0.000 1.338 548 K CA 1.207 57.519 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 3.754 3.960 -0.005 0.000 0.253 549 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.253 549 G C 0.048 175.061 174.900 0.187 0.000 0.979 549 G CA 0.310 45.471 45.100 0.101 0.000 0.641 549 G HN 0.319 nan 8.290 nan 0.000 0.530 550 I N 1.240 121.910 120.570 0.168 0.000 2.412 550 I HA 0.635 4.803 4.170 -0.005 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 1.221 39.300 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 4.530 3.960 -0.005 0.000 0.291 551 G HA3 0.573 4.530 3.960 -0.005 0.000 0.291 551 G C -0.710 174.289 174.900 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 0.201 120.663 120.400 0.103 0.000 2.345 552 K HA 0.399 4.717 4.320 -0.005 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 5.578 125.466 119.914 -0.044 0.000 2.356 553 V HA 0.209 4.326 4.120 -0.005 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 -0.383 31.457 31.823 0.030 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.729 124.120 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.871 4.170 -0.005 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 3.889 124.418 120.570 -0.069 0.000 2.436 555 I HA 0.556 4.723 4.170 -0.005 0.000 0.289 555 I C 0.899 177.081 176.117 0.107 0.000 1.010 555 I CA -0.443 60.860 61.300 0.005 0.000 1.098 555 I CB 1.332 39.363 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.255 116.027 108.800 -0.046 0.000 3.365 556 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.238 556 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.238 556 G C -2.643 171.775 174.900 -0.803 0.000 1.264 556 G CA -0.561 44.351 45.100 -0.313 0.000 0.876 556 G HN 0.478 nan 8.290 nan 0.000 0.610 557 P HA 0.235 nan 4.420 nan 0.000 0.265 557 P C -0.525 176.249 177.300 -0.877 0.000 1.193 557 P CA 0.548 63.044 63.100 -1.007 0.000 0.765 557 P CB 0.279 31.553 31.700 -0.709 0.000 0.823 558 F N 0.747 120.567 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.172 4.527 -0.004 0.000 0.329 558 F C 0.391 176.128 175.800 -0.105 0.000 1.090 558 F CA -1.118 56.818 58.000 -0.107 0.000 0.978 558 F CB 1.292 40.301 39.000 0.016 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.054 123.998 122.820 0.207 0.000 3.232 559 A HA 0.523 4.840 4.320 -0.005 0.000 0.312 559 A C 0.772 178.457 177.584 0.167 0.000 1.185 559 A CA 0.458 52.565 52.037 0.117 0.000 1.011 559 A CB -0.174 18.869 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.334 116.148 115.700 0.191 0.000 4.151 560 S HA -0.360 4.107 4.470 -0.005 0.000 0.533 560 S C 2.038 176.725 174.600 0.145 0.000 1.753 560 S CA 3.226 61.527 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 1.863 nan 8.310 nan 0.000 0.454 561 G N 2.212 111.085 108.800 0.122 0.000 2.553 561 G HA2 -0.309 3.649 3.960 -0.005 0.000 0.218 561 G HA3 -0.309 3.649 3.960 -0.005 0.000 0.218 561 G C 0.741 175.699 174.900 0.096 0.000 1.195 561 G CA 1.807 46.967 45.100 0.100 0.000 0.779 561 G HN 0.999 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 0.103 4.741 4.640 -0.005 0.000 0.234 562 D C 0.436 176.756 176.300 0.034 0.000 1.049 562 D CA 0.043 54.141 54.000 0.162 0.000 0.907 562 D CB -0.065 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 0.916 120.770 119.914 -0.100 0.000 2.444 563 V HA 0.373 4.490 4.120 -0.005 0.000 0.294 563 V C 0.252 176.269 176.094 -0.128 0.000 1.022 563 V CA -1.044 61.066 62.300 -0.317 0.000 0.850 563 V CB 1.380 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 1.446 115.947 114.554 -0.089 0.000 2.794 564 T HA 0.601 4.948 4.350 -0.005 0.000 0.296 564 T C -0.379 174.338 174.700 0.028 0.000 0.949 564 T CA -0.529 61.566 62.100 -0.007 0.000 1.101 564 T CB 0.732 69.601 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.394 123.638 120.200 0.074 0.000 2.187 565 E HA 0.437 4.784 4.350 -0.005 0.000 0.268 565 E C -0.215 176.428 176.600 0.071 0.000 0.896 565 E CA -0.988 55.475 56.400 0.106 0.000 0.766 565 E CB 1.302 31.092 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.950 120.689 118.700 0.066 0.000 2.405 566 N HA 0.134 4.871 4.740 -0.005 0.000 0.285 566 N C -0.769 174.771 175.510 0.051 0.000 1.262 566 N CA -0.904 52.175 53.050 0.049 0.000 0.773 566 N CB 1.498 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 1.059 121.283 120.200 0.040 0.000 2.480 567 E HA -0.096 4.252 4.350 -0.005 0.000 0.258 567 E C -0.120 176.505 176.600 0.042 0.000 0.984 567 E CA 0.588 57.011 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 3.701 122.429 118.700 0.047 0.000 2.432 568 N HA -0.193 4.544 4.740 -0.005 0.000 0.210 568 N C -0.069 175.483 175.510 0.071 0.000 1.660 568 N CA 0.322 53.404 53.050 0.053 0.000 3.341 568 N CB -1.421 37.096 38.487 0.050 0.000 1.487 568 N HN 0.444 nan 8.380 nan 0.000 1.116 569 I N 2.262 122.883 120.570 0.084 0.000 2.278 569 I HA 0.227 4.394 4.170 -0.005 0.000 0.300 569 I C -0.229 175.974 176.117 0.143 0.000 1.174 569 I CA 0.404 61.778 61.300 0.123 0.000 1.347 569 I CB 0.006 38.077 38.000 0.119 0.000 1.473 569 I HN 0.318 nan 8.210 nan 0.000 0.595 570 Q N 6.177 126.038 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.842 4.340 -0.005 0.000 0.281 570 Q C -2.479 173.451 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.170 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 -0.147 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 0.328 63.133 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 2.512 122.694 120.300 -0.197 0.000 2.346 572 Y HA 0.349 4.896 4.550 -0.005 0.000 0.330 572 Y C 0.445 176.372 175.900 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 4.367 118.541 114.554 -0.633 0.000 2.949 573 T HA 0.569 4.916 4.350 -0.005 0.000 0.300 573 T C 0.051 174.390 174.700 -0.603 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.371 69.107 68.868 -0.221 0.000 0.984 573 T HN 0.960 nan 8.240 nan 0.000 0.442 574 G N 2.924 111.562 108.800 -0.270 0.000 3.732 574 G HA2 0.116 4.073 3.960 -0.005 0.000 0.165 574 G HA3 0.116 4.073 3.960 -0.005 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 4.549 4.740 -0.005 0.000 0.250 575 N C -0.128 175.163 175.510 -0.364 0.000 1.136 575 N CA 1.023 53.798 53.050 -0.459 0.000 0.757 575 N CB -0.369 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 -0.138 0.000 2.706 576 D HA 0.157 4.795 4.640 -0.005 0.000 0.236 576 D C 0.326 176.690 176.300 0.106 0.000 1.231 576 D CA -0.129 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 -2.120 117.823 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.030 4.527 -0.004 0.000 0.323 577 F C -1.031 174.722 175.800 -0.077 0.000 1.189 577 F CA -1.491 56.482 58.000 -0.046 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 5.003 4.740 -0.005 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 1.835 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 1.080 121.505 120.400 0.042 0.000 2.102 579 K HA 0.388 4.705 4.320 -0.005 0.000 0.244 579 K C 0.081 176.779 176.600 0.164 0.000 1.021 579 K CA -0.622 55.744 56.287 0.133 0.000 0.913 579 K CB 0.627 33.148 32.500 0.034 0.000 1.062 579 K HN 0.303 nan 8.250 nan 0.000 0.485 580 L N -1.699 119.662 121.223 0.231 0.000 2.303 580 L HA 0.625 4.962 4.340 -0.005 0.000 0.266 580 L C -0.235 176.675 176.870 0.068 0.000 1.011 580 L CA -1.388 53.520 54.840 0.113 0.000 0.818 580 L CB 0.157 42.263 42.059 0.078 0.000 1.326 580 L HN 0.653 nan 8.230 nan 0.000 0.435 581 A N 1.607 124.445 122.820 0.031 0.000 2.566 581 A HA 0.374 4.691 4.320 -0.005 0.000 0.245 581 A C 0.074 177.660 177.584 0.004 0.000 1.056 581 A CA 0.406 52.451 52.037 0.014 0.000 0.757 581 A CB -1.080 17.922 19.000 0.004 0.000 0.979 581 A HN 0.816 nan 8.150 nan 0.000 0.508 582 N N -0.158 118.542 118.700 0.001 0.000 2.469 582 N HA 0.682 5.419 4.740 -0.005 0.000 0.286 582 N C 0.220 175.723 175.510 -0.012 0.000 1.275 582 N CA -0.323 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 -1.302 114.388 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.737 4.470 -0.005 0.000 0.265 583 S C -0.832 173.758 174.600 -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 5.045 4.640 -0.005 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 42.025 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 4.190 3.960 -0.005 0.000 0.282 585 G HA3 0.233 4.190 3.960 -0.005 0.000 0.282 585 G C 0.046 174.908 174.900 -0.064 0.000 0.791 585 G CA -0.271 44.808 45.100 -0.036 0.000 1.934 585 G HN 0.147 nan 8.290 nan 0.000 0.563 586 R N 1.853 122.301 120.500 -0.086 0.000 2.473 586 R HA 0.296 4.633 4.340 -0.005 0.000 0.303 586 R C -1.007 175.250 176.300 -0.072 0.000 1.002 586 R CA -0.645 55.371 56.100 -0.140 0.000 0.884 586 R CB 1.776 31.888 30.300 -0.314 0.000 1.173 586 R HN 0.484 nan 8.270 nan 0.000 0.464 587 D N 1.702 122.102 120.400 0.001 0.000 2.740 587 D HA 0.010 4.647 4.640 -0.005 0.000 0.305 587 D C -0.663 175.780 176.300 0.238 0.000 1.583 587 D CA -0.446 53.646 54.000 0.153 0.000 0.790 587 D CB 0.458 41.353 40.800 0.158 0.000 1.187 587 D HN 0.270 nan 8.370 nan 0.000 0.447 588 K N 1.390 121.864 120.400 0.123 0.000 2.414 588 K HA 0.296 4.614 4.320 -0.005 0.000 0.251 588 K C -0.856 175.921 176.600 0.294 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.853 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 1.062 121.480 120.300 0.196 0.000 2.335 589 Y HA 0.304 4.852 4.550 -0.004 0.000 0.323 589 Y C 0.064 176.030 175.900 0.110 0.000 1.224 589 Y CA -0.772 57.467 58.100 0.232 0.000 1.241 589 Y CB 0.866 39.338 38.460 0.019 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.514 119.920 120.300 0.222 0.000 2.602 590 Y HA 0.601 5.148 4.550 -0.005 0.000 0.342 590 Y C -0.724 175.188 175.900 0.020 0.000 1.029 590 Y CA -1.571 56.604 58.100 0.124 0.000 1.080 590 Y CB 1.460 39.948 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.332 124.350 119.914 0.173 0.000 2.370 591 V HA 0.495 4.613 4.120 -0.005 0.000 0.283 591 V C -0.004 176.134 176.094 0.073 0.000 1.023 591 V CA -0.652 61.676 62.300 0.047 0.000 0.857 591 V CB 0.478 32.345 31.823 0.074 0.000 0.985 591 V HN 0.628 nan 8.190 nan 0.000 0.443 592 I N 1.368 121.959 120.570 0.034 0.000 3.436 592 I HA 0.949 5.117 4.170 -0.005 0.000 0.300 592 I C 1.135 177.325 176.117 0.120 0.000 1.131 592 I CA -0.687 60.659 61.300 0.077 0.000 1.001 592 I CB 1.306 39.338 38.000 0.052 0.000 1.305 592 I HN 0.728 nan 8.210 nan 0.000 0.494 593 G N 2.026 110.959 108.800 0.221 0.000 2.461 593 G HA2 -0.196 3.762 3.960 -0.005 0.000 0.965 593 G HA3 -0.196 3.762 3.960 -0.005 0.000 0.965 593 G C -0.294 174.716 174.900 0.184 0.000 1.389 593 G CA 1.206 46.481 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 4.751 4.350 -0.005 0.000 0.282 594 E C -1.651 174.998 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.530 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 1.532 122.112 120.570 0.016 0.000 2.331 595 I HA 0.279 4.446 4.170 -0.005 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 38.622 38.000 -0.422 0.000 1.386 595 I HN 0.554 nan 8.210 nan 0.000 0.476 596 N N 4.271 122.950 118.700 -0.036 0.000 2.645 596 N HA 0.210 4.947 4.740 -0.005 0.000 0.233 596 N C 0.578 176.115 175.510 0.045 0.000 1.058 596 N CA -0.237 52.837 53.050 0.040 0.000 0.942 596 N CB 0.291 38.804 38.487 0.044 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.084 123.426 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.377 4.550 -0.004 0.000 0.280 597 Y C -0.659 175.281 175.900 0.066 0.000 1.163 597 Y CA 1.758 59.902 58.100 0.074 0.000 1.135 597 Y CB -0.980 37.519 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 0.753 178.106 177.300 0.089 0.000 1.151 598 P CA 2.016 65.194 63.100 0.128 0.000 0.828 598 P CB -0.015 31.745 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 4.377 4.320 -0.005 0.000 0.227 599 A C 0.103 177.713 177.584 0.043 0.000 1.259 599 A CA 0.012 52.078 52.037 0.048 0.000 0.870 599 A CB -1.371 17.650 19.000 0.035 0.000 0.927 599 A HN 0.242 nan 8.150 nan 0.000 0.497 600 D N 0.312 120.749 120.400 0.061 0.000 4.847 600 D HA -0.125 4.513 4.640 -0.005 0.000 0.182 600 D C -0.230 176.082 176.300 0.021 0.000 1.235 600 D CA 1.280 55.313 54.000 0.055 0.000 0.808 600 D CB -1.660 39.207 40.800 0.111 0.000 1.100 600 D HN 0.561 nan 8.370 nan 0.000 0.586 601 V N -0.246 119.669 119.914 0.002 0.000 2.735 601 V HA 0.712 4.829 4.120 -0.005 0.000 0.310 601 V C 0.481 176.571 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.100 62.300 -0.011 0.000 0.913 601 V CB 2.305 34.128 31.823 -0.001 0.000 1.005 601 V HN 0.320 nan 8.190 nan 0.000 0.428 602 I N 4.081 124.642 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.639 4.170 -0.005 0.000 0.284 602 I C -1.445 174.681 176.117 0.015 0.000 1.038 602 I CA -0.412 60.903 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 7.577 127.853 120.300 -0.040 0.000 2.429 603 Y HA 0.684 5.231 4.550 -0.005 0.000 0.342 603 Y C -1.202 174.727 175.900 0.047 0.000 1.004 603 Y CA -0.595 57.442 58.100 -0.106 0.000 1.075 603 Y CB 1.697 40.104 38.460 -0.088 0.000 1.214 603 Y HN 0.641 nan 8.280 nan 0.000 0.455 604 W N 5.877 126.826 121.300 -0.585 0.000 3.137 604 W HA 0.580 5.238 4.660 -0.005 0.000 0.324 604 W C -2.451 173.674 176.519 -0.657 0.000 1.253 604 W CA -1.226 55.885 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 3.087 121.774 118.700 -0.020 0.000 2.629 605 N HA 0.141 4.878 4.740 -0.005 0.000 0.277 605 N C 0.434 175.852 175.510 -0.154 0.000 1.188 605 N CA -0.409 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.202 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 1.941 122.231 120.570 -0.467 0.000 2.381 606 I HA -0.259 3.908 4.170 -0.005 0.000 0.255 606 I C 2.337 178.276 176.117 -0.297 0.000 1.140 606 I CA 1.256 62.222 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.765 38.000 -1.121 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 -0.204 0.000 1.986 607 A HA -0.240 4.077 4.320 -0.005 0.000 0.220 607 A C 2.154 179.783 177.584 0.075 0.000 1.171 607 A CA 1.533 53.649 52.037 0.131 0.000 0.640 607 A CB -0.694 18.438 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 4.256 4.320 -0.005 0.000 0.195 608 K C 0.808 177.435 176.600 0.046 0.000 1.040 608 K CA 1.233 57.555 56.287 0.060 0.000 0.950 608 K CB -0.488 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 -3.872 116.711 120.570 0.021 0.000 4.026 609 I HA 0.198 4.366 4.170 -0.005 0.000 0.324 609 I C -1.082 175.020 176.117 -0.025 0.000 1.474 609 I CA -0.760 60.528 61.300 -0.020 0.000 1.107 609 I CB 0.364 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 2.750 121.474 118.700 0.041 0.000 2.708 610 N HA -0.131 4.606 4.740 -0.005 0.000 0.255 610 N C -0.933 174.624 175.510 0.078 0.000 1.046 610 N CA 0.779 53.864 53.050 0.058 0.000 0.715 610 N CB -1.272 37.228 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 4.581 4.340 -0.005 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 43.824 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 4.392 4.350 -0.005 0.000 0.307 612 T C 1.386 176.237 174.700 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 70.446 68.868 0.047 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.304 116.931 115.700 -0.121 0.000 2.389 613 S HA -0.211 4.257 4.470 -0.005 0.000 0.231 613 S C 2.027 176.841 174.600 0.357 0.000 1.052 613 S CA 1.822 60.112 58.200 0.151 0.000 1.053 613 S CB -0.570 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 1.093 121.376 120.200 0.137 0.000 2.197 614 E HA -0.185 4.162 4.350 -0.005 0.000 0.205 614 E C 1.918 178.554 176.600 0.060 0.000 1.029 614 E CA 1.165 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 -0.363 120.069 120.400 0.053 0.000 2.365 615 K HA 0.004 4.322 4.320 -0.005 0.000 0.199 615 K C -0.125 176.250 176.600 -0.375 0.000 1.045 615 K CA 0.419 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 1.275 121.341 119.950 0.193 0.000 2.458 616 F HA 0.228 4.752 4.527 -0.005 0.000 0.336 616 F C 0.527 176.285 175.800 -0.069 0.000 1.114 616 F CA -0.969 57.089 58.000 0.097 0.000 0.987 616 F CB 1.213 40.246 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.458 617 E N 3.701 123.942 120.200 0.069 0.000 2.261 617 E HA 0.330 4.677 4.350 -0.005 0.000 0.308 617 E C -0.462 176.102 176.600 -0.061 0.000 1.400 617 E CA -0.159 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.234 29.925 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.504 117.285 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.428 4.120 -0.005 0.000 0.302 618 V C -0.174 175.729 176.094 -0.318 0.000 1.421 618 V CA -0.923 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 -0.509 119.204 119.800 -0.145 0.000 2.046 619 Q HA 0.300 4.637 4.340 -0.005 0.000 0.226 619 Q C 0.119 176.218 176.000 0.164 0.000 0.755 619 Q CA 0.879 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 0.744 5.091 4.350 -0.005 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 69.886 68.868 0.041 0.000 1.098 620 T HN 0.257 nan 8.240 nan 0.000 0.477 621 I N 0.052 120.682 120.570 0.101 0.000 3.467 621 I HA 0.847 5.014 4.170 -0.005 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 1.563 121.817 120.200 0.089 0.000 2.246 622 E HA 0.559 4.906 4.350 -0.005 0.000 0.266 622 E C -1.703 174.778 176.600 -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 32.546 29.700 -0.137 0.000 1.180 622 E HN 0.391 nan 8.360 nan 0.000 0.416 623 L N 3.695 124.802 121.223 -0.194 0.000 2.296 623 L HA 0.455 4.792 4.340 -0.005 0.000 0.286 623 L C -1.526 175.260 176.870 -0.140 0.000 1.023 623 L CA -0.320 54.497 54.840 -0.038 0.000 0.812 623 L CB 0.182 42.331 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.794 122.198 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.377 4.550 -0.004 0.000 0.326 624 Y C 0.282 176.205 175.900 0.039 0.000 1.167 624 Y CA -0.531 57.622 58.100 0.088 0.000 1.246 624 Y CB 2.019 40.499 38.460 0.035 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 4.652 4.470 -0.005 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 0.493 63.544 63.200 -0.249 0.000 1.043 625 S HN 0.502 nan 8.310 nan 0.000 0.457 626 D N 3.253 123.628 120.400 -0.042 0.000 2.312 626 D HA 0.521 5.159 4.640 -0.005 0.000 0.252 626 D C -2.293 173.980 176.300 -0.046 0.000 1.150 626 D CA -0.659 53.324 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 0.585 177.897 177.300 0.019 0.000 1.233 627 P CA -0.216 62.872 63.100 -0.019 0.000 0.789 627 P CB 0.676 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 0.021 4.369 4.350 -0.005 0.000 0.258 628 T C 0.403 175.132 174.700 0.048 0.000 1.043 628 T CA 1.264 63.395 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 0.809 121.243 120.400 0.057 0.000 2.569 629 D HA 0.340 4.977 4.640 -0.005 0.000 0.266 629 D C -0.245 176.076 176.300 0.034 0.000 1.164 629 D CA -0.546 53.484 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 -0.596 119.815 120.400 0.019 0.000 2.462 630 D HA 0.182 4.819 4.640 -0.005 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 2.362 122.230 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.534 4.120 -0.005 0.000 0.290 631 V C 0.011 175.831 176.094 -0.456 0.000 1.017 631 V CA -1.038 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.800 33.484 31.823 -0.232 0.000 1.003 631 V HN 0.033 nan 8.190 nan 0.000 0.426 632 I N 1.685 122.006 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.013 4.170 -0.005 0.000 0.303 632 I C -1.328 174.485 176.117 -0.507 0.000 1.025 632 I CA -0.412 60.662 61.300 -0.377 0.000 1.086 632 I CB 2.105 40.078 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.878 121.865 119.950 0.061 0.000 2.561 633 F HA 0.724 5.248 4.527 -0.005 0.000 0.321 633 F C 0.421 176.232 175.800 0.017 0.000 1.065 633 F CA -0.570 57.452 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 -0.921 113.757 114.554 0.206 0.000 2.942 634 T HA 0.842 5.189 4.350 -0.005 0.000 0.289 634 T C -0.472 174.274 174.700 0.077 0.000 1.044 634 T CA -0.809 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 4.623 4.340 -0.005 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 0.904 121.193 120.400 -0.184 0.000 2.433 636 D HA 0.116 4.754 4.640 -0.005 0.000 0.274 636 D C 0.732 176.580 176.300 -0.754 0.000 1.344 636 D CA 2.010 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.263 40.813 40.800 -0.417 0.000 1.116 636 D HN 0.763 nan 8.370 nan 0.000 0.533 637 G N 2.409 110.891 108.800 -0.531 0.000 2.189 637 G HA2 -0.299 3.659 3.960 -0.005 0.000 0.267 637 G HA3 -0.299 3.659 3.960 -0.005 0.000 0.267 637 G C 0.503 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.439 45.327 45.100 -0.353 0.000 0.644 637 G HN 0.506 nan 8.290 nan 0.000 0.537 638 S N -0.399 115.221 115.700 -0.133 0.000 2.562 638 S HA 0.730 5.197 4.470 -0.005 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 3.155 124.181 121.223 -0.329 0.000 2.464 639 L HA 0.610 4.947 4.340 -0.005 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 43.037 42.059 -0.724 0.000 1.296 639 L HN 0.651 nan 8.230 nan 0.000 0.405 640 I N 4.794 125.278 120.570 -0.144 0.000 2.385 640 I HA 0.632 4.800 4.170 -0.005 0.000 0.294 640 I C -0.706 175.438 176.117 0.044 0.000 0.988 640 I CA -0.574 60.689 61.300 -0.062 0.000 1.265 640 I CB 1.749 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 7.499 127.453 119.914 0.068 0.000 2.969 641 V HA 0.393 4.510 4.120 -0.005 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 33.962 31.823 -0.043 0.000 1.045 641 V HN 0.511 nan 8.190 nan 0.000 0.428 642 F N 5.480 125.141 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.147 4.527 -0.004 0.000 0.370 642 F C 0.371 175.967 175.800 -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 -1.774 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.120 125.011 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.387 4.350 -0.005 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 1.282 119.464 118.700 -0.864 0.000 2.354 644 N HA -0.139 4.599 4.740 -0.005 0.000 0.179 644 N C 1.014 176.287 175.510 -0.395 0.000 1.021 644 N CA 1.047 53.638 53.050 -0.766 0.000 0.887 644 N CB 0.405 38.377 38.487 -0.857 0.000 0.974 644 N HN 0.140 nan 8.380 nan 0.000 0.437 645 D N -0.173 120.053 120.400 -0.290 0.000 2.371 645 D HA -0.112 4.525 4.640 -0.005 0.000 0.234 645 D C 1.243 177.431 176.300 -0.187 0.000 1.049 645 D CA 0.384 54.270 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 -1.664 119.414 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.656 4.340 -0.005 0.000 0.287 646 L C 0.028 176.725 176.870 -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 -0.198 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 4.719 4.340 -0.005 0.000 0.277 647 R C -2.367 173.641 176.300 -0.487 0.000 1.563 647 R CA -1.851 53.938 56.100 -0.519 0.000 1.673 647 R CB 0.269 30.207 30.300 -0.604 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 0.264 177.445 177.300 -0.200 0.000 1.168 648 P CA 0.572 63.526 63.100 -0.245 0.000 0.779 648 P CB 0.274 31.864 31.700 -0.182 0.000 0.844 649 Q N -1.352 118.264 119.800 -0.306 0.000 2.439 649 Q HA -0.112 4.225 4.340 -0.005 0.000 0.211 649 Q C 0.871 176.847 176.000 -0.041 0.000 0.978 649 Q CA 1.135 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 0.141 120.404 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.936 4.550 -0.005 0.000 0.259 650 Y C 0.276 176.201 175.900 0.042 0.000 1.179 650 Y CA -0.777 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.950 39.389 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 4.842 4.340 -0.005 0.000 0.266 651 L C -0.794 176.130 176.870 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 2.642 117.245 114.554 0.081 0.000 2.916 652 T HA 0.636 4.983 4.350 -0.005 0.000 0.298 652 T C -0.760 173.970 174.700 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 3.167 123.758 120.570 0.035 0.000 2.389 653 I HA 0.381 4.548 4.170 -0.005 0.000 0.288 653 I C -0.857 175.274 176.117 0.024 0.000 0.999 653 I CA -0.913 60.405 61.300 0.031 0.000 1.129 653 I CB 1.677 39.689 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.512 127.928 120.400 0.028 0.000 2.303 654 D HA 0.508 5.145 4.640 -0.005 0.000 0.236 654 D C -0.403 175.930 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.314 43.120 40.800 0.009 0.000 1.109 654 D HN 0.115 nan 8.370 nan 0.000 0.496 655 L N 1.179 122.449 121.223 0.079 0.000 2.375 655 L HA 0.412 4.749 4.340 -0.005 0.000 0.268 655 L C 0.510 177.496 176.870 0.193 0.000 1.058 655 L CA -0.372 54.567 54.840 0.165 0.000 0.803 655 L CB 0.853 43.021 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.874 122.229 120.200 0.258 0.000 2.316 656 E HA 0.381 4.729 4.350 -0.005 0.000 0.254 656 E C -2.641 173.945 176.600 -0.024 0.000 0.902 656 E CA -1.830 54.648 56.400 0.130 0.000 0.801 656 E CB 1.820 31.591 29.700 0.120 0.000 1.270 656 E HN 0.251 nan 8.360 nan 0.000 0.414 657 P HA 0.255 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 -0.437 62.281 63.100 -0.637 0.000 0.787 657 P CB 0.652 32.153 31.700 -0.332 0.000 0.920 658 I N 1.786 122.157 120.570 -0.331 0.000 2.603 658 I HA 0.421 4.589 4.170 -0.005 0.000 0.300 658 I C 1.061 177.110 176.117 -0.114 0.000 1.017 658 I CA -0.126 61.089 61.300 -0.143 0.000 1.098 658 I CB 1.602 39.545 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.289 117.955 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.904 4.470 -0.005 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 0.698 120.493 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.712 4.340 -0.005 0.000 0.185 660 Q C -0.889 175.116 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.862 55.803 -0.003 0.000 1.205 660 Q CB 1.218 29.953 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.153 121.082 121.223 0.019 0.000 5.628 661 L HA 0.082 4.420 4.340 -0.005 0.000 0.576 661 L C 0.339 177.242 176.870 0.056 0.000 0.620 661 L CA 0.750 55.606 54.840 0.027 0.000 2.455 661 L CB -0.167 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 1.815 122.049 120.200 0.056 0.000 2.307 662 E HA -0.209 4.138 4.350 -0.005 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 29.277 29.700 0.085 0.000 1.080 662 E HN 0.519 nan 8.360 nan 0.000 0.716 663 H N -0.802 118.300 119.070 0.053 0.000 3.027 663 H HA -0.015 4.539 4.556 -0.003 0.000 0.290 663 H C -1.356 174.068 175.328 0.161 0.000 1.190 663 H CA -0.073 56.031 56.048 0.094 0.000 1.637 663 H CB -0.052 29.747 29.762 0.062 0.000 2.214 663 H HN 0.406 nan 8.280 nan 0.000 0.451 664 H N 3.387 122.564 119.070 0.178 0.000 2.901 664 H HA 0.446 4.998 4.556 -0.005 0.000 0.227 664 H C -0.254 175.234 175.328 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 30.152 29.762 0.079 0.000 2.131 664 H HN 0.725 nan 8.280 nan 0.000 0.549 665 H N 0.000 119.137 119.070 0.111 0.000 2.539 665 H HA 0.000 4.554 4.556 -0.003 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