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_J 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 -0.004 114.566 114.554 0.026 0.000 3.025 343 T HA -0.144 4.206 4.350 0.000 0.000 0.270 343 T C 1.360 176.092 174.700 0.054 0.000 1.126 343 T CA 2.042 64.154 62.100 0.021 0.000 1.105 343 T CB -0.564 68.301 68.868 -0.006 0.000 0.884 343 T HN 0.618 nan 8.240 nan 0.000 0.522 344 D N 0.543 120.997 120.400 0.090 0.000 2.123 344 D HA -0.237 4.403 4.640 0.000 0.000 0.196 344 D C 1.639 178.095 176.300 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 0.617 120.977 120.300 0.100 0.000 2.483 345 Y HA 0.161 4.711 4.550 0.000 0.000 0.258 345 Y C 1.402 177.373 175.900 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 4.459 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 2.151 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 -0.023 0.000 2.708 347 T HA -0.187 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 0.771 62.779 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 4.431 4.527 0.000 0.000 0.297 348 F C 2.906 178.596 175.800 -0.183 0.000 1.177 348 F CA 1.351 59.195 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 -0.014 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.574 176.094 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 0.472 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 1.372 59.606 58.200 0.056 0.000 0.942 350 S CB -0.213 62.996 63.200 0.016 0.000 0.766 350 S HN 0.780 nan 8.310 nan 0.000 0.536 351 E N 0.216 120.421 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.968 178.541 176.600 -0.045 0.000 0.950 351 E CA 0.110 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 0.320 nan 8.360 nan 0.000 0.465 352 R N -0.135 120.329 120.500 -0.060 0.000 2.339 352 R HA 0.019 4.359 4.340 0.000 0.000 0.199 352 R C 0.372 176.309 176.300 -0.606 0.000 1.018 352 R CA 0.718 56.628 56.100 -0.317 0.000 1.036 352 R CB 0.172 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 -2.719 117.178 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.756 4.527 0.000 0.000 0.351 353 F C 1.750 177.546 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.472 39.455 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.430 109.294 108.800 0.108 0.000 2.516 354 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 354 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 354 G C 1.642 176.584 174.900 0.070 0.000 1.107 354 G CA 1.498 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 0.026 115.763 115.700 0.063 0.000 2.461 355 S HA 0.092 4.562 4.470 0.000 0.000 0.228 355 S C 2.035 176.684 174.600 0.081 0.000 1.005 355 S CA 0.907 59.140 58.200 0.055 0.000 0.942 355 S CB -0.172 63.045 63.200 0.029 0.000 0.776 355 S HN 0.611 nan 8.310 nan 0.000 0.514 356 I N 0.378 121.023 120.570 0.125 0.000 3.744 356 I HA 0.416 4.586 4.170 0.000 0.000 0.240 356 I C 1.131 177.320 176.117 0.120 0.000 1.096 356 I CA -0.754 60.622 61.300 0.127 0.000 1.558 356 I CB -0.709 37.388 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 0.756 176.942 176.117 0.116 0.000 1.192 357 I CA 0.172 61.547 61.300 0.125 0.000 1.426 357 I CB 0.979 39.048 38.000 0.115 0.000 1.367 357 I HN 0.636 nan 8.210 nan 0.000 0.563 358 Q N 5.459 125.329 119.800 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 -0.022 55.845 55.803 0.107 0.000 0.940 358 Q CB 0.681 29.469 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 4.909 4.320 0.000 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 1.693 20.923 19.000 0.382 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 4.983 4.120 0.000 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 33.013 31.823 0.026 0.000 1.002 360 V HN 1.180 nan 8.190 nan 0.000 0.424 361 Q N 2.341 121.806 119.800 -0.558 0.000 2.391 361 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 361 Q C -1.319 174.556 176.000 -0.208 0.000 1.028 361 Q CA -0.478 55.038 55.803 -0.479 0.000 0.836 361 Q CB 2.805 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 2.623 117.144 114.554 -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 -0.328 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 0.643 5.170 4.527 0.000 0.000 0.316 363 F C -0.579 175.322 175.800 0.167 0.000 1.155 363 F CA -1.264 56.774 58.000 0.063 0.000 0.916 363 F CB 0.836 39.857 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 0.282 0.000 2.948 364 T HA 0.494 4.844 4.350 0.000 0.000 0.285 364 T C -1.513 173.439 174.700 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 70.664 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.370 122.003 120.400 0.388 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.332 176.079 176.300 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 0.095 58.349 58.200 0.089 0.000 1.112 366 S CB 1.099 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 1.814 116.423 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.529 174.246 174.700 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 3.598 124.110 120.400 0.188 0.000 2.518 368 K HA 0.364 4.684 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 -1.824 54.647 56.287 0.305 0.000 1.189 368 K CB 0.984 33.701 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 44.468 45.100 -0.390 0.000 0.621 370 G HN 0.503 nan 8.290 nan 0.000 0.506 371 Y N 1.569 121.746 120.300 -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 -0.485 0.000 1.143 371 Y CB 1.911 40.041 38.460 -0.549 0.000 1.193 371 Y HN 0.505 nan 8.280 nan 0.000 0.477 372 A N 4.574 127.010 122.820 -0.640 0.000 2.318 372 A HA 0.803 5.124 4.320 0.000 0.000 0.317 372 A C -1.466 175.659 177.584 -0.765 0.000 1.159 372 A CA -0.570 51.122 52.037 -0.575 0.000 0.799 372 A CB 0.143 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 0.632 5.159 4.527 0.000 0.000 0.327 373 F C 0.417 175.931 175.800 -0.477 0.000 1.079 373 F CA -1.213 56.489 58.000 -0.497 0.000 0.967 373 F CB 1.723 40.337 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.882 121.391 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.603 175.528 176.117 0.024 0.000 1.007 374 I CA -0.970 60.289 61.300 -0.069 0.000 1.142 374 I CB 0.949 38.892 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 0.786 5.107 4.320 0.000 0.000 0.262 375 A C 0.180 177.840 177.584 0.127 0.000 1.113 375 A CA -0.187 51.943 52.037 0.154 0.000 0.790 375 A CB 0.451 19.622 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 -0.682 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 3.460 123.998 120.400 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 -0.115 nan 4.420 nan 0.000 0.263 378 P C -0.374 176.970 177.300 0.073 0.000 1.175 378 P CA 0.264 63.420 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 1.154 121.597 120.400 0.072 0.000 2.148 379 K HA -0.056 4.264 4.320 0.000 0.000 0.204 379 K C 0.549 177.169 176.600 0.033 0.000 1.050 379 K CA 1.310 57.630 56.287 0.056 0.000 0.942 379 K CB -0.499 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 0.554 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 -0.534 57.676 58.200 0.017 0.000 1.052 380 S CB 0.006 63.225 63.200 0.032 0.000 1.385 380 S HN 0.747 nan 8.310 nan 0.000 0.490 381 G N 1.292 110.069 108.800 -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 0.171 176.804 176.870 -0.395 0.000 1.098 382 L CA 0.219 54.745 54.840 -0.524 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 0.310 120.671 120.300 0.101 0.000 2.331 383 Y HA 0.427 4.977 4.550 0.000 0.000 0.334 383 Y C -0.164 175.792 175.900 0.093 0.000 0.960 383 Y CA -1.141 57.035 58.100 0.126 0.000 1.130 383 Y CB 0.769 39.293 38.460 0.107 0.000 1.164 383 Y HN -0.102 nan 8.280 nan 0.000 0.458 384 L N 2.543 123.905 121.223 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 62.078 62.100 0.095 0.000 1.106 385 T CB 1.301 70.219 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.212 117.802 114.554 0.060 0.000 2.918 386 T HA -0.115 4.235 4.350 0.000 0.000 0.271 386 T C 1.759 176.487 174.700 0.047 0.000 1.104 386 T CA 1.847 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 0.163 120.110 119.914 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 -0.390 119.469 119.800 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 2.029 57.907 55.803 0.124 0.000 0.875 388 Q CB -0.113 28.697 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 4.316 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 0.729 56.849 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 0.551 120.779 120.200 0.046 0.000 2.158 390 E HA -0.114 4.236 4.350 0.000 0.000 0.191 390 E C 1.068 177.699 176.600 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 29.861 29.700 0.029 0.000 0.766 390 E HN 0.282 nan 8.360 nan 0.000 0.468 391 D N 1.140 121.600 120.400 0.099 0.000 2.084 391 D HA -0.159 4.481 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 0.730 54.829 54.000 0.165 0.000 0.826 391 D CB -0.290 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 1.110 121.811 120.570 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 1.451 62.787 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 0.381 120.830 120.400 0.082 0.000 2.148 393 K HA -0.113 4.207 4.320 0.000 0.000 0.204 393 K C 1.250 177.899 176.600 0.081 0.000 1.050 393 K CA 1.585 57.908 56.287 0.061 0.000 0.942 393 K CB -0.245 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 -0.179 118.545 118.700 0.041 0.000 2.416 394 N HA -0.021 4.719 4.740 0.000 0.000 0.215 394 N C -0.243 175.170 175.510 -0.162 0.000 1.208 394 N CA -0.084 52.932 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 -0.476 119.914 120.300 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 -0.153 58.055 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 0.107 nan 8.280 nan 0.000 0.523 396 L N -0.141 121.238 121.223 0.259 0.000 2.141 396 L HA -0.200 4.141 4.340 0.000 0.000 0.209 396 L C 2.043 179.007 176.870 0.156 0.000 1.094 396 L CA 1.500 56.465 54.840 0.209 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 4.155 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 1.216 57.534 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 0.130 nan 8.250 nan 0.000 0.443 398 D N 0.459 120.929 120.400 0.118 0.000 2.108 398 D HA -0.204 4.436 4.640 0.000 0.000 0.190 398 D C 0.025 176.414 176.300 0.148 0.000 0.995 398 D CA 1.140 55.225 54.000 0.141 0.000 0.834 398 D CB -0.156 40.774 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 2.584 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.351 399 Y C -0.290 175.622 175.900 0.021 0.000 1.030 399 Y CA -1.175 56.936 58.100 0.019 0.000 1.332 399 Y CB -0.464 37.992 38.460 -0.006 0.000 1.148 399 Y HN 0.006 nan 8.280 nan 0.000 0.528 400 N N 5.628 124.188 118.700 -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 53.004 53.050 -0.152 0.000 0.896 400 N CB 0.739 39.121 38.487 -0.175 0.000 1.093 400 N HN 0.540 nan 8.380 nan 0.000 0.480 401 L N 0.877 122.083 121.223 -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 4.068 126.869 122.820 -0.033 0.000 1.924 402 A HA 0.424 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 -1.401 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 -0.250 120.276 120.570 -0.074 0.000 2.906 404 I HA 0.045 4.216 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 0.630 61.887 61.300 -0.072 0.000 1.435 404 I CB -1.176 36.787 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.653 119.153 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.008 4.350 0.000 0.000 0.291 405 T C -2.659 171.947 174.700 -0.157 0.000 0.990 405 T CA -1.459 60.571 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 -0.509 176.654 177.300 -0.229 0.000 1.084 406 P CA 0.329 63.248 63.100 -0.301 0.000 0.751 406 P CB -0.246 31.202 31.700 -0.421 0.000 0.645 407 S N 1.855 117.414 115.700 -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 0.580 63.726 63.200 -0.090 0.000 0.998 407 S HN 0.575 nan 8.310 nan 0.000 0.478 408 I N 1.144 121.685 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.424 175.710 176.117 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 0.876 121.480 120.570 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 1.290 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 2.957 118.736 115.700 0.132 0.000 2.565 410 S HA 0.635 5.105 4.470 0.000 0.000 0.274 410 S C -2.468 172.185 174.600 0.088 0.000 1.309 410 S CA -0.698 57.609 58.200 0.178 0.000 1.043 410 S CB 0.319 63.724 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 -0.527 176.493 177.300 -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 2.020 120.545 118.700 -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 52.885 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 2.462 122.701 120.300 -0.102 0.000 2.359 413 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 413 Y C 0.619 176.316 175.900 -0.339 0.000 1.143 413 Y CA -0.375 57.533 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 4.997 126.093 121.223 -0.211 0.000 2.313 414 L HA 0.489 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 0.809 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 4.287 124.236 119.950 -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 1.848 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 2.907 123.497 120.570 0.035 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.146 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.840 60.398 61.300 -0.102 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 5.338 125.704 120.400 -0.058 0.000 2.273 417 K HA 0.300 4.620 4.320 0.000 0.000 0.287 417 K C -0.407 176.231 176.600 0.062 0.000 1.089 417 K CA -0.080 56.218 56.287 0.017 0.000 0.909 417 K CB 0.706 33.212 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 -0.102 174.659 174.700 0.103 0.000 0.984 418 T CA -0.565 61.605 62.100 0.116 0.000 1.049 418 T CB 0.692 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 2.161 120.908 118.700 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 1.874 123.136 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.716 176.182 176.870 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 3.464 123.892 120.400 0.048 0.000 2.601 421 K HA 0.600 4.921 4.320 0.000 0.000 0.249 421 K C -1.767 174.871 176.600 0.063 0.000 0.966 421 K CA -0.541 55.777 56.287 0.050 0.000 0.827 421 K CB 2.123 34.650 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.956 121.916 119.914 0.076 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.054 176.139 176.094 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 3.529 118.183 114.554 0.167 0.000 2.795 423 T HA 0.743 5.093 4.350 0.000 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 0.751 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 0.833 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 0.951 39.445 38.460 0.057 0.000 1.288 424 Y HN 0.856 nan 8.280 nan 0.000 0.481 425 A N 3.272 126.107 122.820 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 1.069 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 2.380 179.281 176.870 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 -0.338 118.378 118.700 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 1.163 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 0.419 120.872 120.400 0.088 0.000 2.458 428 K HA 0.186 4.506 4.320 0.000 0.000 0.194 428 K C -0.103 176.585 176.600 0.146 0.000 1.024 428 K CA -0.016 56.334 56.287 0.105 0.000 1.108 428 K CB 0.217 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 2.420 123.751 121.223 0.178 0.000 2.295 429 L HA 0.143 4.483 4.340 0.000 0.000 0.281 429 L C 0.692 177.634 176.870 0.120 0.000 1.018 429 L CA 0.012 54.977 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 2.473 122.297 119.800 0.040 0.000 2.033 430 Q HA -0.021 4.319 4.340 0.000 0.000 0.196 430 Q C 0.304 176.243 176.000 -0.101 0.000 0.970 430 Q CA 1.128 56.900 55.803 -0.051 0.000 0.828 430 Q CB 0.340 29.007 28.738 -0.119 0.000 0.895 430 Q HN 0.672 nan 8.270 nan 0.000 0.440 431 E N 0.707 120.779 120.200 -0.215 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.270 176.339 176.600 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 -0.744 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 4.449 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 0.458 nan 8.310 nan 0.000 0.541 433 E N 0.768 121.022 120.200 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 1.482 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 0.707 nan 8.360 nan 0.000 0.453 434 Q N 0.092 119.935 119.800 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 1.859 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 -0.181 121.100 121.300 -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 1.221 58.550 57.345 -0.027 0.000 1.307 435 W CB -0.601 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 1.322 122.538 121.223 -0.013 0.000 1.991 436 L HA -0.319 4.022 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 40.680 42.059 -0.174 0.000 0.893 436 L HN 0.210 nan 8.230 nan 0.000 0.437 437 E N -0.698 119.383 120.200 -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 0.844 109.522 108.800 -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 46.374 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 1.684 57.159 55.803 -0.546 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 0.035 4.205 4.170 0.000 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 37.475 38.000 -0.094 0.000 1.111 440 I HN 0.122 nan 8.210 nan 0.000 0.431 441 I N 2.026 122.576 120.570 -0.034 0.000 2.657 441 I HA -0.284 3.886 4.170 0.000 0.000 0.261 441 I C 1.636 177.807 176.117 0.089 0.000 1.212 441 I CA 1.603 62.940 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 0.856 121.267 120.400 0.019 0.000 2.120 442 D HA -0.112 4.528 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 0.770 54.795 54.000 0.043 0.000 0.837 442 D CB -0.091 40.708 40.800 -0.001 0.000 0.989 442 D HN 0.199 nan 8.370 nan 0.000 0.469 443 K N 0.854 121.280 120.400 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 0.424 56.786 56.287 0.125 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 0.889 121.440 120.570 -0.032 0.000 2.163 444 I HA -0.319 3.851 4.170 0.000 0.000 0.243 444 I C 2.176 178.197 176.117 -0.160 0.000 1.085 444 I CA 1.676 62.868 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 0.540 120.878 120.400 -0.103 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 0.963 55.045 54.000 0.137 0.000 0.828 445 D CB -0.010 40.971 40.800 0.302 0.000 0.967 445 D HN -0.039 nan 8.370 nan 0.000 0.464 446 R N -0.653 119.902 120.500 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 0.871 57.034 56.100 0.104 0.000 0.981 446 R CB -0.541 29.872 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 1.620 177.298 175.900 -0.369 0.000 1.124 447 Y CA 1.144 58.705 58.100 -0.900 0.000 1.159 447 Y CB -0.684 36.822 38.460 -1.591 0.000 1.008 447 Y HN -0.036 nan 8.280 nan 0.000 0.527 448 Y N 0.917 120.917 120.300 -0.501 0.000 2.145 448 Y HA -0.259 4.291 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 2.726 60.587 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 -1.934 112.643 114.554 0.039 0.000 2.684 449 T HA -0.215 4.135 4.350 0.000 0.000 0.267 449 T C 1.633 176.310 174.700 -0.039 0.000 1.036 449 T CA 1.753 63.865 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 4.254 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 -1.168 119.070 120.400 -0.270 0.000 2.417 451 D HA 0.035 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 -0.187 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 4.196 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 0.097 62.176 62.300 -0.368 0.000 1.225 452 V CB 0.299 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 1.759 121.895 120.200 -0.107 0.000 1.775 453 E HA 0.441 4.791 4.350 0.000 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 -0.032 29.685 29.700 0.028 0.000 1.081 453 E HN 0.453 nan 8.360 nan 0.000 0.434 454 I N 1.085 121.566 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.306 4.170 0.000 0.000 0.295 454 I C -0.826 175.209 176.117 -0.137 0.000 1.610 454 I CA -0.905 60.348 61.300 -0.078 0.000 0.986 454 I CB 1.551 39.544 38.000 -0.012 0.000 1.402 454 I HN 0.181 nan 8.210 nan 0.000 0.500 455 F N 5.103 125.057 119.950 0.006 0.000 2.467 455 F HA 0.252 4.779 4.527 0.000 0.000 0.362 455 F C 1.367 177.171 175.800 0.006 0.000 1.090 455 F CA 0.448 58.447 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 4.501 4.740 0.000 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 -1.089 37.468 38.487 0.116 0.000 1.102 456 N HN 0.462 nan 8.380 nan 0.000 0.593 457 S N 0.028 115.758 115.700 0.050 0.000 2.608 457 S HA 0.532 5.002 4.470 0.000 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 64.073 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 5.123 4.470 0.000 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 1.713 121.520 119.950 -0.238 0.000 2.411 459 F HA 0.672 5.199 4.527 0.000 0.000 0.350 459 F C -0.014 175.687 175.800 -0.165 0.000 1.114 459 F CA -0.476 57.397 58.000 -0.211 0.000 1.135 459 F CB 0.670 39.546 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 1.086 178.171 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.974 52.037 -0.563 0.000 0.804 460 A CB 0.764 19.579 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 4.123 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 2.265 58.325 56.287 -0.379 0.000 0.930 461 K CB -0.052 32.446 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.423 115.967 115.700 -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 1.063 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 1.422 121.582 120.400 -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 1.314 57.316 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 0.015 119.042 119.600 -0.955 0.000 2.213 464 M HA -0.101 4.379 4.480 0.000 0.000 0.263 464 M C 1.468 177.619 176.300 -0.249 0.000 1.062 464 M CA 1.611 56.457 55.300 -0.757 0.000 1.105 464 M CB -0.301 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 0.717 121.817 121.223 -0.205 0.000 2.083 465 L HA -0.134 4.206 4.340 0.000 0.000 0.209 465 L C 3.015 179.834 176.870 -0.085 0.000 1.083 465 L CA 1.907 56.688 54.840 -0.098 0.000 0.752 465 L CB -1.077 40.933 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.565 111.920 114.554 -0.116 0.000 2.915 466 T HA -0.208 4.142 4.350 0.000 0.000 0.269 466 T C 1.732 176.359 174.700 -0.122 0.000 1.071 466 T CA 0.942 62.973 62.100 -0.115 0.000 1.132 466 T CB -0.355 68.430 68.868 -0.138 0.000 0.878 466 T HN 0.278 nan 8.240 nan 0.000 0.479 467 Y N 1.139 121.306 120.300 -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 -0.433 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 0.268 120.208 119.914 0.044 0.000 2.252 468 V HA -0.366 3.754 4.120 0.000 0.000 0.249 468 V C 1.782 177.855 176.094 -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 -0.236 120.136 120.400 -0.047 0.000 2.203 469 D HA -0.202 4.438 4.640 0.000 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 0.495 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 0.448 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 -0.418 122.333 122.820 -0.116 0.000 2.119 471 A HA 0.110 4.430 4.320 0.000 0.000 0.217 471 A C 0.647 178.171 177.584 -0.100 0.000 1.153 471 A CA 0.687 52.662 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 5.068 4.640 0.000 0.000 0.255 472 D C -0.334 175.923 176.300 -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 -0.492 118.624 119.070 0.076 0.000 2.536 473 H HA 0.243 4.800 4.556 0.000 0.000 0.276 473 H C 0.772 176.141 175.328 0.069 0.000 1.019 473 H CA 0.568 56.650 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 -0.142 115.648 115.700 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 0.214 63.536 63.200 0.204 0.000 1.017 474 S HN 0.005 nan 8.310 nan 0.000 0.576 475 V N 3.138 123.113 119.914 0.102 0.000 2.218 475 V HA 0.404 4.524 4.120 0.000 0.000 0.261 475 V C 1.255 177.388 176.094 0.065 0.000 1.142 475 V CA -0.209 62.149 62.300 0.096 0.000 0.965 475 V CB 0.156 31.998 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 -0.471 108.352 108.800 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 -1.132 173.793 174.900 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 -0.165 115.552 115.700 0.028 0.000 2.677 478 S HA 0.940 5.411 4.470 0.000 0.000 0.304 478 S C 0.200 174.819 174.600 0.032 0.000 1.108 478 S CA 0.165 58.387 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 2.188 nan 8.310 nan 0.000 0.511 479 S N -0.410 115.315 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.889 173.735 174.600 0.041 0.000 1.168 479 S CA -0.563 57.659 58.200 0.038 0.000 0.832 479 S CB 1.058 64.287 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 5.010 4.320 0.000 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 2.623 117.214 114.554 0.062 0.000 2.881 481 T HA 0.618 4.968 4.350 0.000 0.000 0.291 481 T C -0.215 174.521 174.700 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 1.035 nan 8.240 nan 0.000 0.438 482 I N 0.995 121.601 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.645 175.483 176.117 0.018 0.000 1.016 482 I CA -0.916 60.413 61.300 0.048 0.000 1.098 482 I CB 1.982 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 3.070 122.870 119.800 0.001 0.000 2.495 483 Q HA 0.581 4.921 4.340 0.000 0.000 0.287 483 Q C -1.536 174.445 176.000 -0.032 0.000 1.078 483 Q CA -1.089 54.711 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 1.778 121.340 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.077 175.234 176.300 0.019 0.000 1.138 484 M CA -0.763 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.633 34.094 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 4.617 4.120 0.000 0.000 0.291 485 V C -0.499 175.702 176.094 0.178 0.000 1.018 485 V CA -0.779 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.443 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 2.652 123.257 120.500 0.175 0.000 2.294 486 R HA 0.462 4.802 4.340 0.000 0.000 0.319 486 R C -0.173 176.175 176.300 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 0.761 nan 8.270 nan 0.000 0.451 487 E N 2.889 123.194 120.200 0.176 0.000 2.089 487 E HA 0.165 4.516 4.350 0.000 0.000 0.284 487 E C -0.686 175.974 176.600 0.100 0.000 1.023 487 E CA -0.491 56.002 56.400 0.156 0.000 0.819 487 E CB 1.348 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 4.596 124.552 119.914 0.070 0.000 2.488 488 V HA -0.045 4.075 4.120 0.000 0.000 0.277 488 V C 1.307 177.427 176.094 0.043 0.000 1.046 488 V CA -0.187 62.139 62.300 0.044 0.000 0.986 488 V CB 1.243 33.123 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.996 122.797 119.800 0.001 0.000 2.046 489 Q HA -0.071 4.269 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 28.797 28.738 -0.040 0.000 0.896 489 Q HN 0.767 nan 8.270 nan 0.000 0.428 490 N N -0.308 118.383 118.700 -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 3.105 123.036 119.950 -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 0.434 58.426 58.000 -0.013 0.000 1.392 491 F CB -0.619 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 0.078 4.628 4.550 0.000 0.000 0.291 492 Y C 0.474 176.140 175.900 -0.391 0.000 1.129 492 Y CA 1.292 58.745 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 -0.912 119.269 120.400 -0.365 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.550 175.547 176.600 -0.838 0.000 0.932 493 K CA -0.522 55.392 56.287 -0.621 0.000 0.812 493 K CB 1.414 33.706 32.500 -0.348 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 4.545 4.350 0.000 0.000 0.314 494 T C -2.164 172.175 174.700 -0.601 0.000 1.057 494 T CA -1.057 60.394 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 -0.256 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 1.565 121.747 120.200 -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 59.076 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 1.405 179.003 177.584 0.022 0.000 1.370 497 A CA 1.322 53.360 52.037 0.003 0.000 0.627 497 A CB -0.195 18.791 19.000 -0.024 0.000 1.060 497 A HN 0.561 nan 8.150 nan 0.000 0.487 498 G N -1.710 107.073 108.800 -0.029 0.000 2.494 498 G HA2 0.461 4.421 3.960 0.000 0.000 0.308 498 G HA3 0.461 4.421 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 0.330 120.778 120.570 -0.203 0.000 2.433 499 I HA 0.808 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 39.270 38.000 -0.314 0.000 1.289 499 I HN 0.733 nan 8.210 nan 0.000 0.438 500 K N 4.498 124.759 120.400 -0.231 0.000 2.435 500 K HA 0.425 4.746 4.320 0.000 0.000 0.251 500 K C -1.067 175.406 176.600 -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 4.645 4.550 0.000 0.000 0.261 501 Y C -0.034 175.879 175.900 0.023 0.000 1.146 501 Y CA -0.071 58.034 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 4.489 4.740 0.000 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 -1.517 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 0.133 4.873 4.740 0.000 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 1.343 39.943 38.487 0.188 0.000 1.586 503 N HN -0.057 nan 8.380 nan 0.000 0.491 504 Q N 1.856 121.740 119.800 0.140 0.000 2.295 504 Q HA 0.423 4.763 4.340 0.000 0.000 0.259 504 Q C -0.134 175.922 176.000 0.094 0.000 0.976 504 Q CA -0.246 55.633 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 0.543 4.714 4.170 0.000 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 39.447 38.000 0.013 0.000 1.300 505 I HN 0.340 nan 8.210 nan 0.000 0.518 506 K N 0.887 121.369 120.400 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 55.597 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 0.093 176.455 176.300 0.104 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 0.136 120.757 120.500 0.201 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 57.361 56.100 0.176 0.000 1.244 508 R CB -1.927 28.442 30.300 0.113 0.000 1.799 508 R HN 0.355 nan 8.270 nan 0.000 0.559 509 S N 0.230 116.034 115.700 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 0.743 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 2.737 122.421 119.600 0.140 0.000 2.390 510 M HA 0.035 4.515 4.480 0.000 0.000 0.353 510 M C -0.937 175.439 176.300 0.128 0.000 1.623 510 M CA 0.725 56.114 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 3.667 123.964 120.200 0.163 0.000 2.343 511 E HA 0.401 4.751 4.350 0.000 0.000 0.286 511 E C -1.196 175.540 176.600 0.226 0.000 0.915 511 E CA -0.938 55.544 56.400 0.137 0.000 0.784 511 E CB 0.938 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 2.561 118.349 115.700 0.146 0.000 2.634 512 S HA 0.270 4.741 4.470 0.000 0.000 0.261 512 S C 0.406 175.152 174.600 0.243 0.000 1.271 512 S CA -0.172 58.148 58.200 0.199 0.000 0.985 512 S CB 0.376 63.666 63.200 0.149 0.000 0.968 512 S HN 0.731 nan 8.310 nan 0.000 0.568 513 N N -0.150 118.730 118.700 0.299 0.000 2.374 513 N HA 0.397 5.137 4.740 0.000 0.000 0.284 513 N C -0.364 175.178 175.510 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 4.960 4.350 0.000 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 -0.192 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 -1.002 118.960 119.950 0.021 0.000 2.578 515 F HA 0.694 5.221 4.527 0.000 0.000 0.311 515 F C -0.274 175.566 175.800 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 40.101 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.973 118.824 115.700 0.251 0.000 2.516 516 S HA 0.248 4.718 4.470 0.000 0.000 0.282 516 S C -0.796 173.965 174.600 0.269 0.000 1.286 516 S CA -0.365 57.931 58.200 0.160 0.000 1.066 516 S CB 0.170 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 5.050 4.527 0.000 0.000 0.333 517 F C -0.083 175.506 175.800 -0.351 0.000 1.095 517 F CA -1.241 56.685 58.000 -0.123 0.000 1.038 517 F CB 0.913 39.878 39.000 -0.059 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.991 120.914 118.700 -1.296 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.530 175.184 175.510 -1.427 0.000 0.984 518 N CA 0.220 52.630 53.050 -1.067 0.000 0.935 518 N CB 1.181 39.332 38.487 -0.560 0.000 1.122 518 N HN 0.758 nan 8.380 nan 0.000 0.510 519 S N 2.715 117.733 115.700 -1.138 0.000 2.363 519 S HA -0.001 4.469 4.470 0.000 0.000 0.218 519 S C 1.375 175.787 174.600 -0.312 0.000 1.035 519 S CA 1.382 59.235 58.200 -0.580 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 0.427 109.093 108.800 -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 -0.316 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 4.926 4.340 0.000 0.000 0.270 521 R C 0.540 176.824 176.300 -0.026 0.000 1.074 521 R CA -0.359 55.731 56.100 -0.018 0.000 1.140 521 R CB 0.722 31.031 30.300 0.015 0.000 1.073 521 R HN 0.232 nan 8.270 nan 0.000 0.527 522 K N 1.084 121.476 120.400 -0.014 0.000 2.098 522 K HA 0.148 4.468 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 -0.436 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 2.130 122.040 119.914 -0.007 0.000 3.431 523 V HA -0.006 4.114 4.120 0.000 0.000 0.253 523 V C -0.142 175.953 176.094 0.001 0.000 1.184 523 V CA 0.149 62.450 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 3.582 123.494 119.914 -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 1.121 63.419 62.300 -0.002 0.000 0.844 524 V CB -1.929 29.894 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.097 121.795 118.700 -0.003 0.000 2.540 525 N HA 0.508 5.249 4.740 0.000 0.000 0.275 525 N C -1.977 173.531 175.510 -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 0.852 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 -1.531 118.867 120.400 -0.003 0.000 2.097 527 D HA -0.110 4.530 4.640 0.000 0.000 0.195 527 D C 1.240 177.538 176.300 -0.004 0.000 0.989 527 D CA 1.504 55.502 54.000 -0.003 0.000 0.827 527 D CB -0.795 40.004 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 0.515 175.210 174.700 -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 68.175 68.868 -0.009 0.000 1.087 528 T HN 0.313 nan 8.240 nan 0.000 0.575 529 G N 1.766 110.562 108.800 -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 0.140 175.036 174.900 -0.007 0.000 1.481 529 G CA 0.147 45.242 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 4.865 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 1.111 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 0.887 121.080 120.200 -0.012 0.000 2.367 531 E HA 0.263 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 2.362 32.051 29.700 -0.018 0.000 1.337 531 E HN -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.261 121.448 120.200 -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 -0.561 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 4.806 4.640 0.000 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 41.538 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 4.006 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 0.709 62.970 62.300 -0.064 0.000 1.210 534 V CB -0.462 31.351 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.619 127.756 121.223 -0.143 0.000 2.415 535 L HA 0.572 4.912 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 -1.127 53.560 54.840 -0.255 0.000 0.853 535 L CB 0.730 42.661 42.059 -0.215 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.450 118.863 120.300 0.022 0.000 2.360 536 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 536 Y C 0.045 175.955 175.900 0.016 0.000 1.039 536 Y CA -1.232 56.880 58.100 0.019 0.000 1.109 536 Y CB 0.749 39.217 38.460 0.013 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.583 122.079 120.400 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 54.482 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 -0.085 119.675 119.914 -0.255 0.000 3.106 538 V HA 0.371 4.491 4.120 0.000 0.000 0.280 538 V C -0.740 174.881 176.094 -0.787 0.000 1.525 538 V CA -0.877 61.166 62.300 -0.429 0.000 0.999 538 V CB 2.294 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 3.951 124.120 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.219 174.922 176.300 -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 -0.086 120.383 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.998 175.002 176.117 -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 4.764 4.120 0.000 0.000 0.320 541 V C 0.527 176.550 176.094 -0.117 0.000 1.093 541 V CA -0.511 61.735 62.300 -0.090 0.000 1.016 541 V CB 1.840 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 5.254 4.470 0.000 0.000 0.302 542 S C -0.261 174.409 174.600 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 -0.363 114.273 114.554 0.137 0.000 2.889 543 T HA 0.506 4.856 4.350 0.000 0.000 0.278 543 T C -0.657 174.189 174.700 0.243 0.000 0.995 543 T CA -0.783 61.445 62.100 0.213 0.000 0.966 543 T CB 0.346 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 0.392 176.696 176.300 0.007 0.000 1.120 544 D CA -0.050 53.967 54.000 0.028 0.000 0.890 544 D CB 0.631 41.439 40.800 0.014 0.000 1.201 544 D HN 0.411 nan 8.370 nan 0.000 0.433 545 R N 1.852 122.225 120.500 -0.211 0.000 2.566 545 R HA -0.025 4.315 4.340 0.000 0.000 0.273 545 R C 0.714 177.011 176.300 -0.004 0.000 0.981 545 R CA 0.028 56.054 56.100 -0.123 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 2.440 546 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 -1.117 114.602 115.700 0.031 0.000 2.531 547 S HA 0.196 4.666 4.470 0.000 0.000 0.279 547 S C 0.658 175.279 174.600 0.034 0.000 1.305 547 S CA -0.151 58.064 58.200 0.025 0.000 1.058 547 S CB 0.738 63.951 63.200 0.021 0.000 0.899 547 S HN 0.872 nan 8.310 nan 0.000 0.493 548 K N 1.045 121.465 120.400 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 1.206 57.518 56.287 0.042 0.000 0.963 548 K CB -2.282 30.242 32.500 0.039 0.000 1.267 548 K HN 2.032 nan 8.250 nan 0.000 0.448 549 G N -0.086 108.753 108.800 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 0.049 175.061 174.900 0.187 0.000 0.979 549 G CA 0.311 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 1.241 121.911 120.570 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 5.619 114.621 108.800 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 -0.710 174.289 174.900 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 4.719 4.320 0.000 0.000 0.255 552 K C -0.989 175.567 176.600 -0.074 0.000 0.934 552 K CA -0.680 55.610 56.287 0.005 0.000 0.801 552 K CB 2.427 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 5.578 125.465 119.914 -0.044 0.000 2.356 553 V HA 0.209 4.329 4.120 0.000 0.000 0.258 553 V C 0.569 176.555 176.094 -0.179 0.000 1.065 553 V CA -0.491 61.758 62.300 -0.085 0.000 0.935 553 V CB -0.386 31.455 31.823 0.029 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.726 124.117 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.874 4.170 0.000 0.000 0.309 554 I C -0.605 175.372 176.117 -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 3.890 124.419 120.570 -0.068 0.000 2.436 555 I HA 0.556 4.726 4.170 0.000 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 7.255 116.028 108.800 -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 -2.643 171.775 174.900 -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 0.234 nan 4.420 nan 0.000 0.265 557 P C -0.525 176.248 177.300 -0.877 0.000 1.193 557 P CA 0.548 63.044 63.100 -1.008 0.000 0.765 557 P CB 0.279 31.553 31.700 -0.709 0.000 0.823 558 F N 0.746 120.566 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.175 4.527 0.000 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 1.290 40.300 39.000 0.016 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.052 123.996 122.820 0.207 0.000 3.232 559 A HA 0.523 4.844 4.320 0.000 0.000 0.312 559 A C 0.771 178.455 177.584 0.167 0.000 1.185 559 A CA 0.458 52.565 52.037 0.117 0.000 1.011 559 A CB -0.173 18.870 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.333 116.147 115.700 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 3.224 61.526 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 0.740 175.698 174.900 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 0.104 4.744 4.640 0.000 0.000 0.234 562 D C 0.435 176.756 176.300 0.034 0.000 1.049 562 D CA 0.042 54.140 54.000 0.162 0.000 0.907 562 D CB -0.064 40.929 40.800 0.320 0.000 0.891 562 D HN 0.211 nan 8.370 nan 0.000 0.531 563 V N 0.915 120.770 119.914 -0.099 0.000 2.444 563 V HA 0.373 4.493 4.120 0.000 0.000 0.294 563 V C 0.252 176.269 176.094 -0.128 0.000 1.022 563 V CA -1.044 61.066 62.300 -0.317 0.000 0.850 563 V CB 1.381 32.689 31.823 -0.858 0.000 0.992 563 V HN 0.241 nan 8.190 nan 0.000 0.426 564 T N 1.444 115.945 114.554 -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 -0.530 61.566 62.100 -0.007 0.000 1.101 564 T CB 0.732 69.600 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.397 123.641 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.214 176.429 176.600 0.071 0.000 0.896 565 E CA -0.988 55.476 56.400 0.106 0.000 0.766 565 E CB 1.300 31.090 29.700 0.150 0.000 1.142 565 E HN 0.772 nan 8.360 nan 0.000 0.408 566 N N 1.952 120.691 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.769 174.772 175.510 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 1.058 121.283 120.200 0.040 0.000 2.480 567 E HA -0.096 4.255 4.350 0.000 0.000 0.258 567 E C -0.121 176.505 176.600 0.042 0.000 0.984 567 E CA 0.588 57.010 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 4.547 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 0.322 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 2.261 122.882 120.570 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 0.007 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 6.177 126.037 119.800 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 54.170 55.803 0.036 0.000 0.806 570 Q CB 1.914 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 0.328 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 2.510 122.691 120.300 -0.197 0.000 2.346 572 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 572 Y C 0.445 176.371 175.900 0.044 0.000 1.178 572 Y CA 0.499 58.581 58.100 -0.031 0.000 1.331 572 Y CB 0.822 39.284 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 -0.634 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.051 174.389 174.700 -0.603 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.369 69.105 68.868 -0.221 0.000 0.984 573 T HN 0.961 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 0.207 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 1.436 120.018 118.700 -0.197 0.000 2.678 575 N HA -0.189 4.552 4.740 0.000 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 37.954 38.487 -0.273 0.000 1.135 575 N HN 0.618 nan 8.380 nan 0.000 0.565 576 D N 0.119 120.436 120.400 -0.138 0.000 2.706 576 D HA 0.157 4.797 4.640 0.000 0.000 0.236 576 D C 0.326 176.690 176.300 0.106 0.000 1.231 576 D CA -0.129 53.875 54.000 0.006 0.000 0.828 576 D CB -0.648 40.223 40.800 0.118 0.000 1.015 576 D HN 0.460 nan 8.370 nan 0.000 0.484 577 F N -2.119 117.825 119.950 -0.011 0.000 2.923 577 F HA 0.506 5.033 4.527 0.000 0.000 0.323 577 F C -1.032 174.722 175.800 -0.077 0.000 1.189 577 F CA -1.491 56.482 58.000 -0.045 0.000 0.930 577 F CB 0.739 39.684 39.000 -0.092 0.000 1.414 577 F HN -0.362 nan 8.300 nan 0.000 0.496 578 N N 2.023 120.878 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.044 174.584 175.510 0.197 0.000 0.983 578 N CA -0.630 52.487 53.050 0.112 0.000 0.937 578 N CB 1.837 40.377 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 0.081 176.779 176.600 0.164 0.000 1.021 579 K CA -0.622 55.745 56.287 0.133 0.000 0.913 579 K CB 0.627 33.147 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 4.965 4.340 0.000 0.000 0.266 580 L C -0.235 176.675 176.870 0.067 0.000 1.011 580 L CA -1.388 53.520 54.840 0.112 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 0.373 4.693 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 -1.081 17.921 19.000 0.004 0.000 0.979 581 A HN 0.816 nan 8.150 nan 0.000 0.508 582 N N -0.158 118.543 118.700 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 -0.323 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 4.740 4.470 0.000 0.000 0.265 583 S C -0.831 173.758 174.600 -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 1.238 121.617 120.400 -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 1.276 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 0.998 109.770 108.800 -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 0.046 174.907 174.900 -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 1.853 122.302 120.500 -0.086 0.000 2.473 586 R HA 0.296 4.636 4.340 0.000 0.000 0.303 586 R C -1.007 175.249 176.300 -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 -0.315 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 4.650 4.640 0.000 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 4.616 4.320 0.000 0.000 0.251 588 K C -0.856 175.920 176.600 0.294 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.854 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 1.060 121.478 120.300 0.196 0.000 2.335 589 Y HA 0.304 4.854 4.550 0.000 0.000 0.323 589 Y C 0.065 176.031 175.900 0.111 0.000 1.224 589 Y CA -0.770 57.469 58.100 0.233 0.000 1.241 589 Y CB 0.866 39.337 38.460 0.019 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.515 119.918 120.300 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 -1.570 56.605 58.100 0.124 0.000 1.080 590 Y CB 1.461 39.949 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.330 124.348 119.914 0.173 0.000 2.370 591 V HA 0.495 4.615 4.120 0.000 0.000 0.283 591 V C -0.005 176.133 176.094 0.073 0.000 1.023 591 V CA -0.652 61.676 62.300 0.047 0.000 0.857 591 V CB 0.476 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 0.950 5.120 4.170 0.000 0.000 0.300 592 I C 1.135 177.324 176.117 0.120 0.000 1.131 592 I CA -0.688 60.659 61.300 0.077 0.000 1.001 592 I CB 1.307 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 3.764 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 -0.295 174.716 174.900 0.184 0.000 1.389 593 G CA 1.205 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 4.754 4.350 0.000 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 1.533 122.112 120.570 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 0.874 38.621 38.000 -0.421 0.000 1.386 595 I HN 0.554 nan 8.210 nan 0.000 0.476 596 N N 4.273 122.952 118.700 -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 0.045 0.000 1.058 596 N CA -0.237 52.837 53.050 0.040 0.000 0.942 596 N CB 0.290 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 3.081 123.424 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.658 175.281 175.900 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 0.601 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 2.017 65.194 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 0.112 122.977 122.820 0.075 0.000 2.337 599 A HA 0.060 4.380 4.320 0.000 0.000 0.227 599 A C 0.104 177.714 177.584 0.043 0.000 1.259 599 A CA 0.013 52.079 52.037 0.048 0.000 0.870 599 A CB -1.372 17.649 19.000 0.035 0.000 0.927 599 A HN 0.243 nan 8.150 nan 0.000 0.497 600 D N 0.311 120.748 120.400 0.061 0.000 4.847 600 D HA -0.125 4.515 4.640 0.000 0.000 0.182 600 D C -0.230 176.083 176.300 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 39.206 40.800 0.111 0.000 1.100 600 D HN 0.561 nan 8.370 nan 0.000 0.586 601 V N -0.249 119.666 119.914 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 61.099 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 4.076 124.638 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.446 174.680 176.117 0.015 0.000 1.038 602 I CA -0.412 60.903 61.300 0.025 0.000 1.083 602 I CB 1.714 39.733 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 5.234 4.550 0.000 0.000 0.342 603 Y C -1.202 174.727 175.900 0.047 0.000 1.004 603 Y CA -0.594 57.442 58.100 -0.106 0.000 1.075 603 Y CB 1.696 40.103 38.460 -0.088 0.000 1.214 603 Y HN 0.641 nan 8.280 nan 0.000 0.455 604 W N 5.880 126.829 121.300 -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 3.090 121.778 118.700 -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 1.202 39.663 38.487 -0.044 0.000 1.420 605 N HN 0.546 nan 8.380 nan 0.000 0.542 606 I N 1.942 122.231 120.570 -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 -1.562 35.765 38.000 -1.122 0.000 1.075 606 I HN 0.599 nan 8.210 nan 0.000 0.433 607 A N 0.943 123.641 122.820 -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 1.534 53.650 52.037 0.131 0.000 0.640 607 A CB -0.695 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 -0.417 120.009 120.400 0.043 0.000 2.589 608 K HA -0.061 4.259 4.320 0.000 0.000 0.195 608 K C 0.808 177.435 176.600 0.046 0.000 1.040 608 K CA 1.232 57.555 56.287 0.059 0.000 0.950 608 K CB -0.487 32.060 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.871 116.712 120.570 0.021 0.000 4.026 609 I HA 0.198 4.369 4.170 0.000 0.000 0.324 609 I C -1.082 175.020 176.117 -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 2.749 121.473 118.700 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 0.779 53.863 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 0.244 4.584 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 1.573 43.825 42.059 0.322 0.000 1.203 611 L HN 0.119 nan 8.230 nan 0.000 0.429 612 T N -1.629 113.099 114.554 0.290 0.000 2.900 612 T HA 0.045 4.395 4.350 0.000 0.000 0.307 612 T C 1.386 176.236 174.700 0.251 0.000 1.065 612 T CA -0.427 61.768 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 1.302 116.929 115.700 -0.121 0.000 2.389 613 S HA -0.210 4.260 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 1.820 60.111 58.200 0.151 0.000 1.053 613 S CB -0.570 62.536 63.200 -0.157 0.000 0.886 613 S HN 0.862 nan 8.310 nan 0.000 0.456 614 E N 1.094 121.376 120.200 0.137 0.000 2.197 614 E HA -0.185 4.166 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 1.164 57.611 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 4.325 4.320 0.000 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 0.077 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 1.275 121.342 119.950 0.194 0.000 2.458 616 F HA 0.228 4.755 4.527 0.000 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 40.247 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.458 617 E N 3.700 123.942 120.200 0.069 0.000 2.261 617 E HA 0.330 4.680 4.350 0.000 0.000 0.308 617 E C -0.462 176.102 176.600 -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 -2.506 117.282 119.914 -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 -0.923 61.215 62.300 -0.269 0.000 1.065 618 V CB 2.414 34.029 31.823 -0.346 0.000 1.097 618 V HN 0.146 nan 8.190 nan 0.000 0.460 619 Q N -0.510 119.203 119.800 -0.146 0.000 2.046 619 Q HA 0.300 4.640 4.340 0.000 0.000 0.226 619 Q C 0.120 176.219 176.000 0.164 0.000 0.755 619 Q CA 0.880 56.745 55.803 0.103 0.000 0.924 619 Q CB 1.476 30.267 28.738 0.090 0.000 1.188 619 Q HN 1.001 nan 8.270 nan 0.000 0.450 620 T N 0.662 115.239 114.554 0.039 0.000 2.909 620 T HA 0.744 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 69.886 68.868 0.041 0.000 1.098 620 T HN 0.257 nan 8.240 nan 0.000 0.477 621 I N 0.051 120.681 120.570 0.101 0.000 3.467 621 I HA 0.846 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 1.562 121.816 120.200 0.089 0.000 2.246 622 E HA 0.559 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 32.546 29.700 -0.137 0.000 1.180 622 E HN 0.392 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 4.795 4.340 0.000 0.000 0.286 623 L C -1.527 175.259 176.870 -0.140 0.000 1.023 623 L CA -0.321 54.496 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 5.379 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 0.035 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 4.655 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 -0.056 0.000 0.844 625 S CB 0.493 63.543 63.200 -0.250 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 5.161 4.640 0.000 0.000 0.252 626 D C -2.293 173.979 176.300 -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 0.585 177.896 177.300 0.019 0.000 1.233 627 P CA -0.217 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 -1.370 113.209 114.554 0.043 0.000 2.894 628 T HA 0.021 4.372 4.350 0.000 0.000 0.258 628 T C 0.404 175.133 174.700 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 0.810 121.244 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.245 176.076 176.300 0.034 0.000 1.164 629 D CA -0.546 53.485 54.000 0.051 0.000 1.071 629 D CB 0.649 41.496 40.800 0.078 0.000 1.183 629 D HN -0.100 nan 8.370 nan 0.000 0.613 630 D N -0.597 119.815 120.400 0.019 0.000 2.462 630 D HA 0.182 4.822 4.640 0.000 0.000 0.221 630 D C -0.715 175.564 176.300 -0.035 0.000 1.173 630 D CA 0.146 54.155 54.000 0.014 0.000 0.831 630 D CB 0.766 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 2.360 122.228 119.914 -0.077 0.000 2.409 631 V HA 0.418 4.538 4.120 0.000 0.000 0.290 631 V C 0.010 175.830 176.094 -0.455 0.000 1.017 631 V CA -1.038 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.802 33.486 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 -1.329 174.484 176.117 -0.507 0.000 1.025 632 I CA -0.413 60.661 61.300 -0.377 0.000 1.086 632 I CB 2.107 40.080 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.877 121.863 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.421 176.231 175.800 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 41.419 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 61.342 62.100 0.087 0.000 1.023 634 T CB 2.817 71.690 68.868 0.009 0.000 1.123 634 T HN 0.774 nan 8.240 nan 0.000 0.512 635 R N -1.037 119.471 120.500 0.013 0.000 3.380 635 R HA 0.286 4.626 4.340 0.000 0.000 0.260 635 R C -1.289 174.958 176.300 -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 0.905 121.195 120.400 -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 2.010 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.262 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 2.407 110.889 108.800 -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 0.503 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.438 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 -0.400 115.220 115.700 -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 3.152 124.178 121.223 -0.329 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.370 175.372 176.870 -0.213 0.000 0.965 639 L CA -0.316 54.271 54.840 -0.421 0.000 0.833 639 L CB 1.411 43.036 42.059 -0.723 0.000 1.296 639 L HN 0.651 nan 8.230 nan 0.000 0.405 640 I N 4.795 125.278 120.570 -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 -0.574 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 7.499 127.454 119.914 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 0.100 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 5.483 125.144 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.371 175.967 175.800 -0.340 0.000 1.100 642 F CA -0.064 57.485 58.000 -0.752 0.000 1.108 642 F CB 0.968 38.903 39.000 -1.776 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.119 125.010 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.131 176.388 176.600 -0.571 0.000 1.143 643 E CA -0.021 56.110 56.400 -0.449 0.000 1.002 643 E CB 0.868 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 1.282 119.463 118.700 -0.864 0.000 2.354 644 N HA -0.139 4.601 4.740 0.000 0.000 0.179 644 N C 1.014 176.287 175.510 -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 -0.858 0.000 0.974 644 N HN 0.140 nan 8.380 nan 0.000 0.437 645 D N -0.174 120.052 120.400 -0.290 0.000 2.371 645 D HA -0.112 4.528 4.640 0.000 0.000 0.234 645 D C 1.243 177.431 176.300 -0.187 0.000 1.049 645 D CA 0.383 54.269 54.000 -0.190 0.000 0.907 645 D CB -0.002 40.722 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 4.659 4.340 0.000 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 0.640 120.918 120.500 -0.370 0.000 2.681 647 R HA 0.382 4.722 4.340 0.000 0.000 0.277 647 R C -2.367 173.641 176.300 -0.487 0.000 1.563 647 R CA -1.850 53.938 56.100 -0.519 0.000 1.673 647 R CB 0.268 30.206 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 0.265 177.445 177.300 -0.200 0.000 1.168 648 P CA 0.573 63.526 63.100 -0.245 0.000 0.779 648 P CB 0.274 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 4.228 4.340 0.000 0.000 0.211 649 Q C 0.872 176.848 176.000 -0.041 0.000 0.978 649 Q CA 1.135 56.802 55.803 -0.227 0.000 0.897 649 Q CB -0.877 27.657 28.738 -0.340 0.000 0.956 649 Q HN 0.421 nan 8.270 nan 0.000 0.483 650 Y N 0.142 120.405 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.938 4.550 0.000 0.000 0.259 650 Y C 0.277 176.202 175.900 0.042 0.000 1.179 650 Y CA -0.777 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.949 39.388 38.460 -0.035 0.000 1.146 650 Y HN 0.077 nan 8.280 nan 0.000 0.526 651 L N 1.179 122.499 121.223 0.162 0.000 2.431 651 L HA 0.505 4.845 4.340 0.000 0.000 0.266 651 L C -0.794 176.130 176.870 0.090 0.000 0.978 651 L CA -0.468 54.468 54.840 0.159 0.000 0.822 651 L CB 2.480 44.668 42.059 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.640 117.243 114.554 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 1.478 70.367 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.165 123.756 120.570 0.035 0.000 2.389 653 I HA 0.381 4.551 4.170 0.000 0.000 0.288 653 I C -0.857 175.274 176.117 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 39.690 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.511 127.928 120.400 0.028 0.000 2.303 654 D HA 0.508 5.148 4.640 0.000 0.000 0.236 654 D C -0.403 175.929 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.315 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 4.752 4.340 0.000 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 0.854 43.022 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.873 122.228 120.200 0.258 0.000 2.316 656 E HA 0.381 4.731 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 1.818 31.590 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 -0.939 176.175 177.300 -0.309 0.000 1.269 657 P CA -0.436 62.282 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 0.422 4.592 4.170 0.000 0.000 0.300 658 I C 1.061 177.110 176.117 -0.114 0.000 1.017 658 I CA -0.126 61.088 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 2.286 117.953 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.907 4.470 0.000 0.000 0.173 659 S C -1.015 173.573 174.600 -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 4.714 4.340 0.000 0.000 0.185 660 Q C -0.889 175.116 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.861 55.803 -0.003 0.000 1.205 660 Q CB 1.219 29.954 28.738 -0.005 0.000 1.580 660 Q HN 0.358 nan 8.270 nan 0.000 0.587 661 L N -0.151 121.084 121.223 0.019 0.000 5.628 661 L HA 0.082 4.423 4.340 0.000 0.000 0.576 661 L C 0.340 177.243 176.870 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 41.893 42.059 0.000 0.000 2.059 661 L HN 0.762 nan 8.230 nan 0.000 0.569 662 E N 1.814 122.048 120.200 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 57.377 56.400 0.076 0.000 1.078 662 E CB -0.474 29.277 29.700 0.084 0.000 1.080 662 E HN 0.519 nan 8.360 nan 0.000 0.716 663 H N -0.803 118.299 119.070 0.053 0.000 3.027 663 H HA -0.015 4.541 4.556 0.000 0.000 0.290 663 H C -1.356 174.068 175.328 0.161 0.000 1.190 663 H CA -0.073 56.032 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 3.387 122.563 119.070 0.178 0.000 2.924 664 H HA 0.445 5.002 4.556 0.000 0.000 0.229 664 H C -0.253 175.234 175.328 0.265 0.000 1.345 664 H CA -0.180 55.974 56.048 0.177 0.000 1.044 664 H CB 0.343 30.153 29.762 0.079 0.000 2.221 664 H HN 0.725 nan 8.280 nan 0.000 0.574 665 H N 0.000 119.137 119.070 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