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 3h3y_1_D 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 1.359 176.092 174.700 0.054 0.000 1.126 343 T CA 2.043 64.155 62.100 0.021 0.000 1.105 343 T CB -0.564 68.300 68.868 -0.006 0.000 0.884 343 T HN 0.619 nan 8.240 nan 0.000 0.522 344 D N 0.541 120.996 120.400 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 1.320 55.407 54.000 0.145 0.000 0.833 344 D CB -0.407 40.468 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 4.711 4.550 0.000 0.000 0.258 345 Y C 1.402 177.372 175.900 0.117 0.000 1.083 345 Y CA 0.342 58.514 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 2.206 178.541 176.300 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 -1.008 113.532 114.554 -0.023 0.000 2.708 347 T HA -0.186 4.164 4.350 0.000 0.000 0.266 347 T C 2.018 176.591 174.700 -0.212 0.000 1.037 347 T CA 0.767 62.775 62.100 -0.154 0.000 1.146 347 T CB -0.891 67.786 68.868 -0.320 0.000 0.865 347 T HN -0.012 nan 8.240 nan 0.000 0.435 348 F N 1.732 121.556 119.950 -0.209 0.000 1.993 348 F HA -0.096 4.431 4.527 0.000 0.000 0.297 348 F C 2.905 178.595 175.800 -0.183 0.000 1.177 348 F CA 1.350 59.194 58.000 -0.261 0.000 1.182 348 F CB -1.351 37.364 39.000 -0.476 0.000 0.958 348 F HN -0.080 nan 8.300 nan 0.000 0.496 349 V N -0.562 119.344 119.914 -0.013 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.574 176.094 0.138 0.000 1.096 349 V CA 2.298 64.651 62.300 0.089 0.000 1.090 349 V CB -1.150 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 -1.836 113.901 115.700 0.062 0.000 2.595 350 S HA -0.137 4.333 4.470 0.000 0.000 0.235 350 S C 1.691 176.310 174.600 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 62.997 63.200 0.016 0.000 0.766 350 S HN 0.780 nan 8.310 nan 0.000 0.536 351 E N 0.219 120.424 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.970 178.543 176.600 -0.045 0.000 0.950 351 E CA 0.112 56.495 56.400 -0.029 0.000 0.840 351 E CB -0.059 29.605 29.700 -0.060 0.000 0.809 351 E HN 0.321 nan 8.360 nan 0.000 0.465 352 R N -0.136 120.328 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.374 176.310 176.300 -0.606 0.000 1.018 352 R CA 0.720 56.630 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.199 30.300 -0.452 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.721 117.176 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.756 4.527 0.000 0.000 0.351 353 F C 1.749 177.545 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.472 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 0.428 109.292 108.800 0.108 0.000 2.516 354 G HA2 -0.283 3.677 3.960 0.000 0.000 0.221 354 G HA3 -0.283 3.677 3.960 0.000 0.000 0.221 354 G C 1.641 176.583 174.900 0.070 0.000 1.107 354 G CA 1.496 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 0.023 115.761 115.700 0.063 0.000 2.461 355 S HA 0.092 4.562 4.470 0.000 0.000 0.228 355 S C 2.034 176.683 174.600 0.081 0.000 1.005 355 S CA 0.905 59.138 58.200 0.055 0.000 0.942 355 S CB -0.172 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 0.373 121.017 120.570 0.125 0.000 3.744 356 I HA 0.416 4.586 4.170 0.000 0.000 0.240 356 I C 1.129 177.318 176.117 0.120 0.000 1.096 356 I CA -0.755 60.621 61.300 0.127 0.000 1.558 356 I CB -0.708 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 2.627 123.283 120.570 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 0.980 39.049 38.000 0.116 0.000 1.367 357 I HN 0.636 nan 8.210 nan 0.000 0.563 358 Q N 5.460 125.330 119.800 0.116 0.000 2.281 358 Q HA 0.540 4.880 4.340 0.000 0.000 0.215 358 Q C -0.062 176.022 176.000 0.140 0.000 0.867 358 Q CA -0.022 55.845 55.803 0.106 0.000 0.940 358 Q CB 0.681 29.468 28.738 0.083 0.000 1.111 358 Q HN 0.840 nan 8.270 nan 0.000 0.513 359 A N 0.705 123.644 122.820 0.200 0.000 2.480 359 A HA 0.589 4.909 4.320 0.000 0.000 0.289 359 A C -1.245 176.571 177.584 0.388 0.000 1.044 359 A CA -0.623 51.626 52.037 0.353 0.000 0.761 359 A CB 1.695 20.924 19.000 0.382 0.000 1.289 359 A HN 0.272 nan 8.150 nan 0.000 0.401 360 V N 0.638 120.666 119.914 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 -0.040 0.000 0.882 360 V CB 1.174 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 2.341 121.807 119.800 -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 31.024 28.738 -0.866 0.000 1.414 361 Q HN 0.768 nan 8.270 nan 0.000 0.397 362 T N 2.621 117.141 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.174 4.350 0.000 0.000 0.284 362 T C -0.715 174.091 174.700 0.177 0.000 1.010 362 T CA -0.328 61.772 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 0.549 nan 8.240 nan 0.000 0.516 363 F N -1.848 118.119 119.950 0.028 0.000 2.799 363 F HA 0.644 5.171 4.527 0.000 0.000 0.316 363 F C -0.579 175.322 175.800 0.167 0.000 1.155 363 F CA -1.264 56.774 58.000 0.063 0.000 0.916 363 F CB 0.837 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 -0.960 113.764 114.554 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 0.419 0.000 1.019 364 T CA -0.485 61.764 62.100 0.248 0.000 1.013 364 T CB 1.708 70.665 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.373 122.006 120.400 0.388 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.332 176.080 176.300 0.185 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.433 42.375 40.800 0.237 0.000 1.101 365 D HN 0.625 nan 8.370 nan 0.000 0.515 366 S N 2.506 118.283 115.700 0.128 0.000 2.457 366 S HA 0.312 4.782 4.470 0.000 0.000 0.294 366 S C 1.111 175.760 174.600 0.082 0.000 1.201 366 S CA 0.096 58.350 58.200 0.089 0.000 1.112 366 S CB 1.100 64.336 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 -0.531 174.244 174.700 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 3.599 124.112 120.400 0.188 0.000 2.518 368 K HA 0.365 4.685 4.320 0.000 0.000 0.244 368 K C -2.726 174.084 176.600 0.350 0.000 1.232 368 K CA -1.825 54.645 56.287 0.305 0.000 1.189 368 K CB 0.987 33.705 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 0.798 178.060 177.300 -0.063 0.000 1.193 369 P CA 0.719 63.861 63.100 0.069 0.000 0.765 369 P CB 1.194 32.914 31.700 0.032 0.000 0.823 370 G N 1.671 110.374 108.800 -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 -0.397 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 1.566 121.743 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.576 176.064 175.900 -0.688 0.000 1.055 371 Y CA -0.144 57.665 58.100 -0.486 0.000 1.143 371 Y CB 1.914 40.044 38.460 -0.549 0.000 1.193 371 Y HN 0.505 nan 8.280 nan 0.000 0.477 372 A N 4.571 127.007 122.820 -0.640 0.000 2.318 372 A HA 0.803 5.123 4.320 0.000 0.000 0.317 372 A C -1.467 175.658 177.584 -0.765 0.000 1.159 372 A CA -0.570 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 2.864 122.523 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 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 -1.212 56.490 58.000 -0.497 0.000 0.967 373 F CB 1.724 40.338 39.000 -0.644 0.000 1.169 373 F HN 0.475 nan 8.300 nan 0.000 0.472 374 I N 0.885 121.393 120.570 -0.102 0.000 2.382 374 I HA 0.764 4.934 4.170 0.000 0.000 0.285 374 I C -0.604 175.528 176.117 0.024 0.000 1.007 374 I CA -0.968 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.949 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 5.303 128.175 122.820 0.087 0.000 2.409 375 A HA 0.787 5.107 4.320 0.000 0.000 0.262 375 A C 0.179 177.839 177.584 0.127 0.000 1.113 375 A CA -0.188 51.941 52.037 0.154 0.000 0.790 375 A CB 0.452 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 2.709 125.625 122.820 0.160 0.000 2.398 376 A HA 0.653 4.973 4.320 0.000 0.000 0.301 376 A C -0.372 177.333 177.584 0.202 0.000 1.041 376 A CA -0.683 51.460 52.037 0.176 0.000 0.711 376 A CB 1.051 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 3.455 123.993 120.400 0.229 0.000 2.240 377 K HA 0.516 4.836 4.320 0.000 0.000 0.271 377 K C -2.768 173.924 176.600 0.152 0.000 1.018 377 K CA -2.036 54.377 56.287 0.210 0.000 0.874 377 K CB 1.056 33.685 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 32.326 31.700 0.071 0.000 0.794 379 K N 1.155 121.599 120.400 0.072 0.000 2.148 379 K HA -0.056 4.264 4.320 0.000 0.000 0.204 379 K C 0.549 177.168 176.600 0.033 0.000 1.050 379 K CA 1.309 57.630 56.287 0.056 0.000 0.942 379 K CB -0.498 32.036 32.500 0.058 0.000 0.724 379 K HN 0.284 nan 8.250 nan 0.000 0.446 380 S N 0.540 116.261 115.700 0.034 0.000 3.812 380 S HA 0.555 5.025 4.470 0.000 0.000 0.195 380 S C 0.588 175.184 174.600 -0.007 0.000 1.460 380 S CA -0.534 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 1.291 110.068 108.800 -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 -0.146 44.896 45.100 -0.097 0.000 1.079 381 G HN 0.469 nan 8.290 nan 0.000 0.586 382 L N -1.182 119.892 121.223 -0.248 0.000 2.541 382 L HA 0.443 4.783 4.340 0.000 0.000 0.187 382 L C 0.170 176.803 176.870 -0.395 0.000 1.098 382 L CA 0.219 54.744 54.840 -0.525 0.000 0.846 382 L CB 0.376 41.842 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 2.331 383 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 -1.142 57.034 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 2.546 123.908 121.223 0.232 0.000 2.506 384 L HA 0.077 4.417 4.340 0.000 0.000 0.281 384 L C 0.938 177.896 176.870 0.146 0.000 1.228 384 L CA 0.305 55.238 54.840 0.156 0.000 0.850 384 L CB 0.663 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 0.343 114.966 114.554 0.115 0.000 2.897 385 T HA 0.006 4.356 4.350 0.000 0.000 0.294 385 T C 1.212 175.957 174.700 0.076 0.000 1.004 385 T CA -0.078 62.079 62.100 0.095 0.000 1.106 385 T CB 1.301 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 3.211 117.801 114.554 0.060 0.000 2.918 386 T HA -0.114 4.236 4.350 0.000 0.000 0.271 386 T C 1.759 176.488 174.700 0.047 0.000 1.104 386 T CA 1.845 63.972 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 0.165 120.113 119.914 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 1.867 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 -0.390 119.469 119.800 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 2.031 57.909 55.803 0.124 0.000 0.875 388 Q CB -0.113 28.696 28.738 0.119 0.000 0.910 388 Q HN 0.614 nan 8.270 nan 0.000 0.433 389 R N -0.163 120.374 120.500 0.062 0.000 2.140 389 R HA -0.024 4.316 4.340 0.000 0.000 0.213 389 R C 1.799 178.119 176.300 0.033 0.000 1.059 389 R CA 0.731 56.850 56.100 0.032 0.000 1.000 389 R CB 0.145 30.467 30.300 0.037 0.000 0.910 389 R HN 0.290 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 -0.115 4.235 4.350 0.000 0.000 0.191 390 E C 1.070 177.700 176.600 0.051 0.000 0.982 390 E CA 0.760 57.182 56.400 0.038 0.000 0.823 390 E CB 0.143 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 1.139 121.598 120.400 0.099 0.000 2.084 391 D HA -0.159 4.481 4.640 0.000 0.000 0.194 391 D C 1.988 178.454 176.300 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 40.693 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.113 121.813 120.570 0.218 0.000 2.286 392 I HA -0.211 3.959 4.170 0.000 0.000 0.248 392 I C 1.954 178.176 176.117 0.174 0.000 1.115 392 I CA 1.453 62.788 61.300 0.059 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 1.250 177.898 176.600 0.081 0.000 1.050 393 K CA 1.586 57.909 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 -0.180 118.545 118.700 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 0.276 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 38.944 38.460 0.261 0.000 1.143 395 Y HN 0.106 nan 8.280 nan 0.000 0.523 396 L N -0.141 121.238 121.223 0.259 0.000 2.141 396 L HA -0.199 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 1.499 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 -0.324 120.134 120.400 0.096 0.000 2.103 397 K HA -0.165 4.155 4.320 0.000 0.000 0.204 397 K C 1.665 178.307 176.600 0.070 0.000 1.052 397 K CA 1.218 57.536 56.287 0.052 0.000 0.945 397 K CB -0.136 32.371 32.500 0.013 0.000 0.722 397 K HN 0.130 nan 8.250 nan 0.000 0.443 398 D N 0.461 120.932 120.400 0.118 0.000 2.108 398 D HA -0.204 4.436 4.640 0.000 0.000 0.190 398 D C 0.026 176.415 176.300 0.148 0.000 0.995 398 D CA 1.141 55.226 54.000 0.142 0.000 0.834 398 D CB -0.158 40.772 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.817 122.155 120.300 0.064 0.000 2.624 399 Y HA 0.102 4.652 4.550 0.000 0.000 0.354 399 Y C -0.289 175.624 175.900 0.020 0.000 1.051 399 Y CA -1.173 56.938 58.100 0.019 0.000 1.377 399 Y CB -0.466 37.990 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 4.899 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 0.738 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 4.950 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 1.807 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 4.069 126.869 122.820 -0.033 0.000 1.924 402 A HA 0.425 4.745 4.320 0.000 0.000 0.211 402 A C -1.532 176.029 177.584 -0.038 0.000 1.198 402 A CA 0.336 52.352 52.037 -0.033 0.000 0.657 402 A CB -1.401 17.578 19.000 -0.036 0.000 0.852 402 A HN 0.651 nan 8.150 nan 0.000 0.454 403 P HA 0.061 nan 4.420 nan 0.000 0.266 403 P C 0.202 177.463 177.300 -0.065 0.000 1.193 403 P CA -0.167 62.897 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 0.046 4.216 4.170 0.000 0.000 0.301 404 I C 0.006 176.063 176.117 -0.098 0.000 1.221 404 I CA 0.629 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 4.650 119.150 114.554 -0.090 0.000 2.881 405 T HA 0.658 5.008 4.350 0.000 0.000 0.291 405 T C -2.660 171.946 174.700 -0.157 0.000 0.990 405 T CA -1.458 60.572 62.100 -0.116 0.000 0.976 405 T CB 1.681 70.508 68.868 -0.068 0.000 0.970 405 T HN 0.766 nan 8.240 nan 0.000 0.438 406 P HA -0.163 nan 4.420 nan 0.000 0.257 406 P C -0.510 176.653 177.300 -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 31.200 31.700 -0.421 0.000 0.645 407 S N 1.857 117.416 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.632 175.186 174.600 -0.077 0.000 1.131 407 S CA -0.879 57.251 58.200 -0.118 0.000 1.092 407 S CB 0.583 63.729 63.200 -0.090 0.000 0.998 407 S HN 0.576 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 4.990 4.170 0.000 0.000 0.295 408 I C -0.425 175.710 176.117 0.029 0.000 1.011 408 I CA -0.583 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 0.882 121.486 120.570 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 -0.793 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 2.959 118.738 115.700 0.132 0.000 2.565 410 S HA 0.634 5.104 4.470 0.000 0.000 0.274 410 S C -2.468 172.185 174.600 0.088 0.000 1.309 410 S CA -0.697 57.609 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 0.092 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 62.669 63.100 -0.258 0.000 0.772 411 P CB 0.268 31.645 31.700 -0.538 0.000 0.855 412 N N 2.022 120.547 118.700 -0.292 0.000 2.448 412 N HA 0.065 4.805 4.740 0.000 0.000 0.250 412 N C -1.055 174.278 175.510 -0.294 0.000 1.136 412 N CA -0.028 52.886 53.050 -0.226 0.000 0.953 412 N CB -0.711 37.681 38.487 -0.158 0.000 1.251 412 N HN 0.257 nan 8.380 nan 0.000 0.502 413 Y N 2.463 122.702 120.300 -0.102 0.000 2.359 413 Y HA 0.194 4.745 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 39.006 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.995 126.092 121.223 -0.211 0.000 2.313 414 L HA 0.489 4.829 4.340 0.000 0.000 0.283 414 L C -1.465 175.247 176.870 -0.263 0.000 1.013 414 L CA -0.610 54.159 54.840 -0.118 0.000 0.816 414 L CB 0.810 42.853 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 5.026 4.527 0.000 0.000 0.327 415 F C 0.266 175.961 175.800 -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 2.908 123.498 120.570 0.035 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.146 175.952 176.117 -0.031 0.000 0.999 416 I CA -0.841 60.397 61.300 -0.103 0.000 1.163 416 I CB 1.197 38.999 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 -0.407 176.230 176.600 0.062 0.000 1.089 417 K CA -0.079 56.218 56.287 0.017 0.000 0.909 417 K CB 0.706 33.211 32.500 0.009 0.000 1.123 417 K HN 0.540 nan 8.250 nan 0.000 0.473 418 T N 3.206 117.832 114.554 0.119 0.000 2.837 418 T HA 0.232 4.582 4.350 0.000 0.000 0.285 418 T C -0.102 174.660 174.700 0.103 0.000 0.984 418 T CA -0.565 61.605 62.100 0.116 0.000 1.049 418 T CB 0.693 69.658 68.868 0.161 0.000 0.947 418 T HN 0.359 nan 8.240 nan 0.000 0.472 419 N N 2.159 120.907 118.700 0.079 0.000 2.696 419 N HA 0.445 5.186 4.740 0.000 0.000 0.246 419 N C -1.231 174.316 175.510 0.061 0.000 1.057 419 N CA -0.483 52.602 53.050 0.060 0.000 0.867 419 N CB 0.487 38.998 38.487 0.040 0.000 1.141 419 N HN 0.407 nan 8.380 nan 0.000 0.517 420 L N 1.871 123.134 121.223 0.065 0.000 2.379 420 L HA 0.577 4.917 4.340 0.000 0.000 0.269 420 L C -0.715 176.183 176.870 0.047 0.000 1.084 420 L CA -0.105 54.772 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 3.461 123.890 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.767 174.870 176.600 0.063 0.000 0.966 421 K CA -0.541 55.777 56.287 0.050 0.000 0.827 421 K CB 2.121 34.649 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.955 121.915 119.914 0.075 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.052 176.140 176.094 0.164 0.000 1.028 422 V CA -0.819 61.537 62.300 0.094 0.000 0.860 422 V CB 1.642 33.502 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 5.093 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 0.977 69.940 68.868 0.159 0.000 0.936 423 T HN 0.752 nan 8.240 nan 0.000 0.457 424 Y N 1.681 122.013 120.300 0.054 0.000 2.605 424 Y HA 0.832 5.382 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 -2.158 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 3.281 126.116 122.820 0.026 0.000 2.309 425 A HA 0.401 4.721 4.320 0.000 0.000 0.290 425 A C 0.707 178.263 177.584 -0.047 0.000 1.206 425 A CA -0.635 51.367 52.037 -0.057 0.000 0.850 425 A CB -0.143 18.876 19.000 0.030 0.000 1.118 425 A HN 1.069 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 4.008 4.340 0.000 0.000 0.215 426 L C 2.381 179.282 176.870 0.051 0.000 1.072 426 L CA 2.562 57.372 54.840 -0.050 0.000 0.758 426 L CB -0.529 41.493 42.059 -0.063 0.000 0.889 426 L HN 0.960 nan 8.230 nan 0.000 0.433 427 N N -0.338 118.379 118.700 0.027 0.000 2.060 427 N HA -0.224 4.516 4.740 0.000 0.000 0.195 427 N C 1.130 176.678 175.510 0.063 0.000 1.028 427 N CA 1.166 54.239 53.050 0.038 0.000 0.861 427 N CB -0.187 38.314 38.487 0.024 0.000 1.029 427 N HN 0.206 nan 8.380 nan 0.000 0.428 428 K N 0.418 120.871 120.400 0.087 0.000 2.458 428 K HA 0.186 4.506 4.320 0.000 0.000 0.194 428 K C -0.102 176.586 176.600 0.146 0.000 1.024 428 K CA -0.016 56.334 56.287 0.105 0.000 1.108 428 K CB 0.215 32.780 32.500 0.108 0.000 0.846 428 K HN 0.299 nan 8.250 nan 0.000 0.518 429 L N 2.421 123.751 121.223 0.178 0.000 2.295 429 L HA 0.143 4.483 4.340 0.000 0.000 0.281 429 L C 0.691 177.633 176.870 0.120 0.000 1.018 429 L CA 0.012 54.978 54.840 0.209 0.000 0.841 429 L CB 1.407 43.684 42.059 0.363 0.000 1.218 429 L HN 0.014 nan 8.230 nan 0.000 0.424 430 Q N 2.472 122.295 119.800 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 0.341 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 4.508 4.350 0.000 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 4.448 4.470 0.000 0.000 0.269 432 S C 0.948 175.645 174.600 0.163 0.000 1.334 432 S CA -0.113 58.159 58.200 0.120 0.000 1.015 432 S CB 0.441 63.708 63.200 0.111 0.000 0.912 432 S HN 0.457 nan 8.310 nan 0.000 0.541 433 E N 0.768 121.022 120.200 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 57.893 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 0.094 119.937 119.800 0.071 0.000 2.181 434 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 434 Q C 1.620 177.676 176.000 0.094 0.000 0.980 434 Q CA 1.862 57.704 55.803 0.065 0.000 0.862 434 Q CB -0.443 28.338 28.738 0.071 0.000 0.905 434 Q HN 0.428 nan 8.270 nan 0.000 0.429 435 W N -0.179 121.102 121.300 -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 1.223 58.552 57.345 -0.027 0.000 1.307 435 W CB -0.602 28.845 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 4.021 4.340 0.000 0.000 0.221 436 L C 2.198 178.863 176.870 -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 40.679 42.059 -0.174 0.000 0.893 436 L HN 0.210 nan 8.230 nan 0.000 0.437 437 E N -0.699 119.382 120.200 -0.198 0.000 2.055 437 E HA -0.278 4.072 4.350 0.000 0.000 0.209 437 E C 1.924 178.416 176.600 -0.181 0.000 1.036 437 E CA 1.447 57.760 56.400 -0.145 0.000 0.849 437 E CB -0.550 29.105 29.700 -0.075 0.000 0.767 437 E HN 0.708 nan 8.360 nan 0.000 0.461 438 G N 0.845 109.523 108.800 -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 1.540 176.264 174.900 -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 0.382 119.859 119.800 -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 1.685 57.160 55.803 -0.545 0.000 0.858 439 Q CB -0.291 27.869 28.738 -0.964 0.000 0.907 439 Q HN 0.792 nan 8.270 nan 0.000 0.433 440 I N -3.178 117.260 120.570 -0.220 0.000 2.494 440 I HA 0.034 4.204 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 0.720 61.953 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 1.636 177.806 176.117 0.089 0.000 1.212 441 I CA 1.602 62.938 61.300 0.061 0.000 1.453 441 I CB -0.303 37.753 38.000 0.093 0.000 1.092 441 I HN 0.265 nan 8.210 nan 0.000 0.452 442 D N 0.854 121.266 120.400 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 0.769 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 0.854 121.281 120.400 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 0.422 56.784 56.287 0.126 0.000 0.928 443 K CB -0.581 31.987 32.500 0.114 0.000 0.713 443 K HN 0.284 nan 8.250 nan 0.000 0.442 444 I N 0.890 121.441 120.570 -0.032 0.000 2.163 444 I HA -0.319 3.851 4.170 0.000 0.000 0.243 444 I C 2.175 178.195 176.117 -0.160 0.000 1.085 444 I CA 1.677 62.869 61.300 -0.181 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 0.536 120.875 120.400 -0.103 0.000 2.144 445 D HA -0.195 4.445 4.640 0.000 0.000 0.200 445 D C 2.363 178.733 176.300 0.117 0.000 0.978 445 D CA 0.959 55.041 54.000 0.137 0.000 0.833 445 D CB -0.010 40.972 40.800 0.302 0.000 0.961 445 D HN -0.039 nan 8.370 nan 0.000 0.470 446 R N -0.651 119.904 120.500 0.092 0.000 2.152 446 R HA -0.168 4.172 4.340 0.000 0.000 0.232 446 R C 1.919 178.224 176.300 0.008 0.000 1.117 446 R CA 0.870 57.033 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 -0.281 119.775 120.300 -0.405 0.000 2.243 447 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 447 Y C 1.618 177.297 175.900 -0.369 0.000 1.124 447 Y CA 1.143 58.703 58.100 -0.900 0.000 1.159 447 Y CB -0.682 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 4.292 4.550 0.000 0.000 0.286 448 Y C 2.885 178.628 175.900 -0.261 0.000 1.145 448 Y CA 2.724 60.585 58.100 -0.398 0.000 1.148 448 Y CB -0.744 37.657 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.931 112.647 114.554 0.039 0.000 2.684 449 T HA -0.216 4.134 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 1.755 63.867 62.100 0.020 0.000 1.148 449 T CB -0.461 68.436 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 -1.167 119.071 120.400 -0.270 0.000 2.417 451 D HA 0.036 4.676 4.640 0.000 0.000 0.207 451 D C 1.318 177.407 176.300 -0.352 0.000 1.075 451 D CA 0.231 54.071 54.000 -0.268 0.000 0.851 451 D CB 1.087 41.775 40.800 -0.187 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.265 119.911 119.914 -0.447 0.000 2.996 452 V HA 0.076 4.196 4.120 0.000 0.000 0.235 452 V C 0.506 176.494 176.094 -0.176 0.000 1.205 452 V CA 0.096 62.176 62.300 -0.367 0.000 1.225 452 V CB 0.298 31.756 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 1.774 453 E HA 0.441 4.791 4.350 0.000 0.000 0.265 453 E C -0.901 175.648 176.600 -0.086 0.000 1.207 453 E CA 0.332 56.701 56.400 -0.052 0.000 1.054 453 E CB -0.033 29.684 29.700 0.028 0.000 1.074 453 E HN 0.453 nan 8.360 nan 0.000 0.433 454 I N 1.087 121.568 120.570 -0.148 0.000 2.793 454 I HA 0.136 4.306 4.170 0.000 0.000 0.295 454 I C -0.825 175.210 176.117 -0.137 0.000 1.610 454 I CA -0.904 60.349 61.300 -0.078 0.000 0.986 454 I CB 1.549 39.542 38.000 -0.012 0.000 1.402 454 I HN 0.181 nan 8.210 nan 0.000 0.500 455 F N 5.108 125.062 119.950 0.006 0.000 2.467 455 F HA 0.252 4.779 4.527 0.000 0.000 0.362 455 F C 1.368 177.171 175.800 0.006 0.000 1.090 455 F CA 0.449 58.449 58.000 -0.001 0.000 1.202 455 F CB 0.268 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 0.285 175.850 175.510 0.090 0.000 0.953 456 N CA 0.943 54.059 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 0.885 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 1.256 116.943 115.700 -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 -0.014 175.688 175.800 -0.165 0.000 1.114 459 F CA -0.478 57.395 58.000 -0.211 0.000 1.135 459 F CB 0.670 39.547 39.000 -0.206 0.000 1.120 459 F HN 0.877 nan 8.300 nan 0.000 0.495 460 A N 7.511 129.911 122.820 -0.698 0.000 2.323 460 A HA 0.274 4.594 4.320 0.000 0.000 0.305 460 A C 1.088 178.173 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.974 52.037 -0.564 0.000 0.804 460 A CB 0.760 19.575 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 -0.632 0.000 2.160 461 K HA -0.197 4.123 4.320 0.000 0.000 0.206 461 K C 1.608 178.024 176.600 -0.307 0.000 1.047 461 K CA 2.265 58.324 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 0.424 115.967 115.700 -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 1.064 59.145 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 4.414 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 1.467 177.618 176.300 -0.249 0.000 1.062 464 M CA 1.611 56.456 55.300 -0.757 0.000 1.105 464 M CB -0.300 32.001 32.600 -0.499 0.000 1.385 464 M HN 0.013 nan 8.290 nan 0.000 0.417 465 L N 0.716 121.816 121.223 -0.204 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 1.905 56.686 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 -2.566 111.919 114.554 -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 0.941 62.972 62.100 -0.115 0.000 1.132 466 T CB -0.354 68.431 68.868 -0.138 0.000 0.878 466 T HN 0.278 nan 8.240 nan 0.000 0.479 467 Y N 1.140 121.306 120.300 -0.223 0.000 2.133 467 Y HA -0.026 4.524 4.550 0.000 0.000 0.287 467 Y C 2.866 178.693 175.900 -0.122 0.000 1.134 467 Y CA 1.340 59.341 58.100 -0.164 0.000 1.133 467 Y CB -0.434 37.922 38.460 -0.172 0.000 0.987 467 Y HN 0.044 nan 8.280 nan 0.000 0.502 468 V N 0.269 120.210 119.914 0.044 0.000 2.252 468 V HA -0.366 3.754 4.120 0.000 0.000 0.249 468 V C 1.783 177.855 176.094 -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 4.438 4.640 0.000 0.000 0.199 469 D C 1.838 178.078 176.300 -0.100 0.000 0.997 469 D CA 1.630 55.594 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 4.746 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 54.338 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 0.089 nan 8.370 nan 0.000 0.528 471 A N -0.419 122.332 122.820 -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 0.685 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 -4.794 115.548 120.400 -0.096 0.000 2.622 472 D HA 0.428 5.068 4.640 0.000 0.000 0.255 472 D C -0.333 175.924 176.300 -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 -0.492 118.624 119.070 0.076 0.000 2.536 473 H HA 0.243 4.799 4.556 0.000 0.000 0.276 473 H C 0.773 176.142 175.328 0.069 0.000 1.019 473 H CA 0.570 56.653 56.048 0.058 0.000 1.159 473 H CB 0.549 30.340 29.762 0.049 0.000 1.373 473 H HN 0.093 nan 8.280 nan 0.000 0.584 474 S N -0.141 115.650 115.700 0.151 0.000 2.819 474 S HA 0.120 4.590 4.470 0.000 0.000 0.249 474 S C -0.232 174.467 174.600 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 3.136 123.112 119.914 0.102 0.000 2.217 475 V HA 0.404 4.524 4.120 0.000 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 2.586 123.206 120.570 0.084 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 1.681 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 -0.470 108.353 108.800 0.038 0.000 2.433 477 G HA2 0.381 4.341 3.960 0.000 0.000 0.306 477 G HA3 0.381 4.341 3.960 0.000 0.000 0.306 477 G C -1.133 173.793 174.900 0.043 0.000 1.627 477 G CA -0.113 45.002 45.100 0.026 0.000 0.893 477 G HN 0.125 nan 8.290 nan 0.000 0.648 478 S N -0.164 115.553 115.700 0.028 0.000 2.677 478 S HA 0.940 5.410 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 58.386 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 -0.408 115.316 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.888 173.736 174.600 0.041 0.000 1.168 479 S CA -0.564 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 0.042 122.888 122.820 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 1.147 20.187 19.000 0.067 0.000 1.275 480 A HN 0.898 nan 8.150 nan 0.000 0.408 481 T N 2.624 117.215 114.554 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 0.401 69.291 68.868 0.037 0.000 0.970 481 T HN 1.036 nan 8.240 nan 0.000 0.438 482 I N 0.995 121.601 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.646 175.481 176.117 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 0.070 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.071 122.871 119.800 0.001 0.000 2.495 483 Q HA 0.581 4.921 4.340 0.000 0.000 0.287 483 Q C -1.537 174.444 176.000 -0.032 0.000 1.078 483 Q CA -1.088 54.711 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 1.778 121.340 119.600 -0.063 0.000 2.238 484 M HA 0.450 4.930 4.480 0.000 0.000 0.350 484 M C -1.077 175.235 176.300 0.019 0.000 1.138 484 M CA -0.764 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.634 34.095 32.600 -0.232 0.000 1.639 484 M HN 0.247 nan 8.290 nan 0.000 0.451 485 V N 3.047 122.984 119.914 0.039 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 -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.441 33.041 31.823 -0.372 0.000 0.996 485 V HN 0.740 nan 8.190 nan 0.000 0.426 486 R N 2.653 123.258 120.500 0.175 0.000 2.294 486 R HA 0.462 4.802 4.340 0.000 0.000 0.319 486 R C -0.172 176.176 176.300 0.080 0.000 0.984 486 R CA -0.208 55.957 56.100 0.109 0.000 0.861 486 R CB 1.044 31.282 30.300 -0.103 0.000 1.104 486 R HN 0.761 nan 8.270 nan 0.000 0.451 487 E N 2.886 123.192 120.200 0.176 0.000 2.089 487 E HA 0.166 4.516 4.350 0.000 0.000 0.284 487 E C -0.687 175.973 176.600 0.100 0.000 1.023 487 E CA -0.492 56.002 56.400 0.156 0.000 0.819 487 E CB 1.351 31.217 29.700 0.277 0.000 1.076 487 E HN 0.247 nan 8.360 nan 0.000 0.396 488 V N 4.594 124.550 119.914 0.070 0.000 2.488 488 V HA -0.045 4.075 4.120 0.000 0.000 0.277 488 V C 1.306 177.426 176.094 0.043 0.000 1.046 488 V CA -0.190 62.137 62.300 0.044 0.000 0.986 488 V CB 1.245 33.125 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.994 122.794 119.800 0.001 0.000 2.046 489 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 489 Q C 0.717 176.725 176.000 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 -0.310 118.381 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 4.740 0.000 0.000 0.284 490 N C 0.166 175.677 175.510 0.002 0.000 1.025 490 N CA -0.394 52.656 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 3.103 123.034 119.950 -0.031 0.000 2.325 491 F HA 0.117 4.644 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 0.432 58.424 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 2.616 122.159 120.300 -1.262 0.000 2.220 492 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 492 Y C 0.474 176.139 175.900 -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 -0.911 119.270 120.400 -0.365 0.000 2.523 493 K HA 0.389 4.709 4.320 0.000 0.000 0.257 493 K C -0.549 175.548 176.600 -0.838 0.000 0.932 493 K CA -0.521 55.393 56.287 -0.622 0.000 0.812 493 K CB 1.414 33.705 32.500 -0.347 0.000 1.326 493 K HN -0.042 nan 8.250 nan 0.000 0.433 494 T N -0.148 113.607 114.554 -1.331 0.000 2.734 494 T HA 0.194 4.544 4.350 0.000 0.000 0.314 494 T C -2.163 172.177 174.700 -0.600 0.000 1.057 494 T CA -1.054 60.397 62.100 -1.082 0.000 1.047 494 T CB -0.203 67.968 68.868 -1.162 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.060 nan 4.420 nan 0.000 0.269 495 P C 1.300 178.547 177.300 -0.089 0.000 1.217 495 P CA -0.258 62.716 63.100 -0.210 0.000 0.783 495 P CB 0.406 32.001 31.700 -0.176 0.000 0.898 496 E N 1.558 121.740 120.200 -0.030 0.000 2.200 496 E HA -0.317 4.033 4.350 0.000 0.000 0.211 496 E C 1.375 178.018 176.600 0.072 0.000 1.048 496 E CA 2.647 59.075 56.400 0.048 0.000 0.851 496 E CB -1.653 28.049 29.700 0.003 0.000 0.747 496 E HN 0.482 nan 8.360 nan 0.000 0.462 497 A N 1.128 123.957 122.820 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 1.320 53.359 52.037 0.003 0.000 0.627 497 A CB -0.192 18.794 19.000 -0.024 0.000 1.060 497 A HN 0.561 nan 8.150 nan 0.000 0.487 498 G N -1.708 107.075 108.800 -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 -1.737 173.068 174.900 -0.160 0.000 1.263 498 G CA 0.138 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 0.329 120.777 120.570 -0.203 0.000 2.433 499 I HA 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.350 175.634 176.117 -0.222 0.000 1.001 499 I CA -1.179 59.975 61.300 -0.243 0.000 1.119 499 I CB 1.461 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 4.496 124.758 120.400 -0.231 0.000 2.435 500 K HA 0.426 4.746 4.320 0.000 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 1.351 33.807 32.500 -0.073 0.000 1.292 500 K HN 0.481 nan 8.250 nan 0.000 0.436 501 Y N 0.838 121.135 120.300 -0.004 0.000 2.462 501 Y HA 0.096 4.646 4.550 0.000 0.000 0.261 501 Y C -0.036 175.878 175.900 0.023 0.000 1.146 501 Y CA -0.074 58.031 58.100 0.009 0.000 1.283 501 Y CB 0.164 38.640 38.460 0.027 0.000 1.090 501 Y HN 0.761 nan 8.280 nan 0.000 0.526 502 N N 0.796 119.583 118.700 0.145 0.000 2.708 502 N HA -0.251 4.489 4.740 0.000 0.000 0.251 502 N C -1.056 174.564 175.510 0.184 0.000 1.123 502 N CA 1.056 54.178 53.050 0.120 0.000 0.739 502 N CB -1.516 37.028 38.487 0.094 0.000 1.113 502 N HN 0.411 nan 8.380 nan 0.000 0.561 503 N N -0.174 118.651 118.700 0.208 0.000 2.598 503 N HA 0.132 4.873 4.740 0.000 0.000 0.263 503 N C -1.128 174.477 175.510 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 0.424 4.764 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 0.424 29.235 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 4.713 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 0.890 121.372 120.400 0.137 0.000 2.209 506 K HA 0.302 4.622 4.320 0.000 0.000 0.238 506 K C -0.927 175.769 176.600 0.160 0.000 1.028 506 K CA -0.752 55.598 56.287 0.105 0.000 0.935 506 K CB 0.334 32.865 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.450 120.850 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.091 176.454 176.300 0.105 0.000 1.120 507 D CA 0.507 54.478 54.000 -0.049 0.000 0.890 507 D CB 0.621 41.332 40.800 -0.148 0.000 1.201 507 D HN 0.487 nan 8.370 nan 0.000 0.433 508 R N 0.138 120.759 120.500 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.540 177.933 176.300 0.155 0.000 1.120 508 R CA 1.154 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 0.230 116.034 115.700 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 0.744 59.019 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 0.375 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 -0.938 175.439 176.300 0.128 0.000 1.623 510 M CA 0.725 56.114 55.300 0.147 0.000 1.065 510 M CB -0.267 32.418 32.600 0.141 0.000 2.025 510 M HN 0.509 nan 8.290 nan 0.000 0.461 511 E N 3.668 123.965 120.200 0.163 0.000 2.343 511 E HA 0.401 4.751 4.350 0.000 0.000 0.286 511 E C -1.194 175.541 176.600 0.227 0.000 0.915 511 E CA -0.938 55.545 56.400 0.137 0.000 0.784 511 E CB 0.937 30.707 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.564 118.352 115.700 0.146 0.000 2.634 512 S HA 0.270 4.740 4.470 0.000 0.000 0.261 512 S C 0.406 175.152 174.600 0.243 0.000 1.271 512 S CA -0.170 58.149 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 -0.151 118.728 118.700 0.299 0.000 2.374 513 N HA 0.398 5.138 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 -0.322 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 -2.536 112.013 114.554 -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 -0.191 0.000 1.060 514 T CB -0.083 68.702 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.007 118.956 119.950 0.021 0.000 2.578 515 F HA 0.694 5.221 4.527 0.000 0.000 0.311 515 F C -0.275 175.565 175.800 0.067 0.000 1.094 515 F CA -1.395 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 2.972 118.822 115.700 0.251 0.000 2.516 516 S HA 0.249 4.719 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 -0.366 57.930 58.200 0.160 0.000 1.066 516 S CB 0.171 63.403 63.200 0.052 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.342 123.298 119.950 0.010 0.000 2.422 517 F HA 0.523 5.050 4.527 0.000 0.000 0.333 517 F C -0.083 175.506 175.800 -0.352 0.000 1.095 517 F CA -1.239 56.687 58.000 -0.123 0.000 1.038 517 F CB 0.913 39.878 39.000 -0.059 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.990 120.912 118.700 -1.297 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.530 175.183 175.510 -1.428 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 0.758 nan 8.380 nan 0.000 0.510 519 S N 2.716 117.734 115.700 -1.138 0.000 2.363 519 S HA -0.001 4.469 4.470 0.000 0.000 0.218 519 S C 1.374 175.787 174.600 -0.312 0.000 1.035 519 S CA 1.384 59.236 58.200 -0.579 0.000 1.043 519 S CB -0.544 62.572 63.200 -0.140 0.000 0.986 519 S HN 0.787 nan 8.310 nan 0.000 0.423 520 G N 0.427 109.092 108.800 -0.225 0.000 2.425 520 G HA2 -0.069 3.891 3.960 0.000 0.000 0.177 520 G HA3 -0.069 3.891 3.960 0.000 0.000 0.177 520 G C 0.043 174.898 174.900 -0.075 0.000 0.999 520 G CA -0.315 44.702 45.100 -0.139 0.000 0.723 520 G HN 0.643 nan 8.290 nan 0.000 0.491 521 R N 0.912 121.381 120.500 -0.051 0.000 2.560 521 R HA 0.586 4.926 4.340 0.000 0.000 0.270 521 R C 0.541 176.826 176.300 -0.026 0.000 1.074 521 R CA -0.358 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 1.082 121.474 120.400 -0.014 0.000 2.098 522 K HA 0.148 4.468 4.320 0.000 0.000 0.261 522 K C 0.005 176.602 176.600 -0.005 0.000 0.987 522 K CA -0.435 55.843 56.287 -0.015 0.000 0.916 522 K CB 1.904 34.396 32.500 -0.012 0.000 1.039 522 K HN 0.444 nan 8.250 nan 0.000 0.455 523 V N 2.124 122.034 119.914 -0.007 0.000 3.431 523 V HA -0.005 4.115 4.120 0.000 0.000 0.253 523 V C -0.142 175.952 176.094 0.001 0.000 1.184 523 V CA 0.149 62.449 62.300 0.001 0.000 1.104 523 V CB -0.015 31.808 31.823 -0.001 0.000 0.799 523 V HN 0.642 nan 8.190 nan 0.000 0.462 524 V N 3.584 123.496 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.524 175.569 176.094 -0.001 0.000 0.667 524 V CA 1.120 63.419 62.300 -0.002 0.000 0.844 524 V CB -1.929 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 3.093 121.792 118.700 -0.003 0.000 2.540 525 N HA 0.509 5.249 4.740 0.000 0.000 0.275 525 N C -1.978 173.530 175.510 -0.003 0.000 1.053 525 N CA -2.655 50.394 53.050 -0.002 0.000 0.876 525 N CB 2.259 40.745 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 0.231 526 P C 0.057 177.355 177.300 -0.003 0.000 1.158 526 P CA 0.848 63.946 63.100 -0.003 0.000 0.763 526 P CB 0.393 32.092 31.700 -0.002 0.000 0.805 527 D N -1.529 118.870 120.400 -0.003 0.000 2.097 527 D HA -0.110 4.530 4.640 0.000 0.000 0.195 527 D C 1.240 177.537 176.300 -0.004 0.000 0.989 527 D CA 1.504 55.502 54.000 -0.003 0.000 0.827 527 D CB -0.794 40.005 40.800 -0.002 0.000 0.966 527 D HN 0.097 nan 8.370 nan 0.000 0.456 528 T N -0.871 113.680 114.554 -0.005 0.000 3.327 528 T HA 0.540 4.890 4.350 0.000 0.000 0.244 528 T C 0.516 175.211 174.700 -0.008 0.000 1.074 528 T CA 0.285 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 1.768 110.564 108.800 -0.007 0.000 2.947 529 G HA2 -0.176 3.784 3.960 0.000 0.000 0.251 529 G HA3 -0.176 3.784 3.960 0.000 0.000 0.251 529 G C 0.141 175.037 174.900 -0.007 0.000 1.481 529 G CA 0.148 45.243 45.100 -0.007 0.000 1.006 529 G HN 0.588 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 0.172 177.037 176.870 -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 0.889 121.081 120.200 -0.012 0.000 2.367 531 E HA 0.263 4.613 4.350 0.000 0.000 0.292 531 E C -1.129 175.459 176.600 -0.020 0.000 0.900 531 E CA -0.276 56.114 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 -0.049 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 4.625 4.350 0.000 0.000 0.268 532 E C -0.948 175.629 176.600 -0.038 0.000 0.990 532 E CA -0.560 55.823 56.400 -0.028 0.000 0.856 532 E CB 1.485 31.171 29.700 -0.023 0.000 1.159 532 E HN 0.318 nan 8.360 nan 0.000 0.401 533 D N 1.430 121.795 120.400 -0.057 0.000 2.477 533 D HA 0.165 4.805 4.640 0.000 0.000 0.239 533 D C -0.653 175.587 176.300 -0.101 0.000 1.102 533 D CA -0.623 53.328 54.000 -0.082 0.000 0.901 533 D CB 0.803 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 4.179 124.047 119.914 -0.076 0.000 2.621 534 V HA -0.115 4.005 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 62.971 62.300 -0.064 0.000 1.210 534 V CB -0.464 31.348 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 -0.142 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 0.732 42.663 42.059 -0.214 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.449 118.864 120.300 0.022 0.000 2.360 536 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 536 Y C 0.044 175.954 175.900 0.016 0.000 1.039 536 Y CA -1.233 56.879 58.100 0.019 0.000 1.109 536 Y CB 0.750 39.218 38.460 0.014 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.584 122.080 120.400 0.160 0.000 2.341 537 D HA 0.341 4.981 4.640 0.000 0.000 0.235 537 D C -0.796 175.483 176.300 -0.036 0.000 1.265 537 D CA 0.462 54.483 54.000 0.034 0.000 0.888 537 D CB 1.114 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 4.491 4.120 0.000 0.000 0.280 538 V C -0.738 174.883 176.094 -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 3.951 124.120 120.500 -0.552 0.000 2.885 539 R HA 0.850 5.190 4.340 0.000 0.000 0.260 539 R C -1.218 174.923 176.300 -0.264 0.000 1.107 539 R CA -0.942 54.852 56.100 -0.510 0.000 0.978 539 R CB 2.480 32.639 30.300 -0.235 0.000 1.227 539 R HN 0.695 nan 8.270 nan 0.000 0.473 540 I N -0.089 120.381 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.999 175.001 176.117 -0.194 0.000 1.023 540 I CA -1.002 60.160 61.300 -0.230 0.000 1.100 540 I CB 1.772 39.484 38.000 -0.481 0.000 1.238 540 I HN 0.309 nan 8.210 nan 0.000 0.445 541 V N 4.193 124.009 119.914 -0.163 0.000 3.096 541 V HA 0.644 4.764 4.120 0.000 0.000 0.319 541 V C 0.526 176.550 176.094 -0.117 0.000 1.103 541 V CA -0.511 61.735 62.300 -0.090 0.000 1.016 541 V CB 1.841 33.637 31.823 -0.046 0.000 1.090 541 V HN 0.933 nan 8.190 nan 0.000 0.449 542 S N 0.350 116.043 115.700 -0.013 0.000 2.568 542 S HA 0.783 5.253 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 65.175 63.200 0.076 0.000 1.069 542 S HN 1.157 nan 8.310 nan 0.000 0.500 543 T N -0.361 114.276 114.554 0.137 0.000 2.889 543 T HA 0.506 4.856 4.350 0.000 0.000 0.278 543 T C -0.656 174.189 174.700 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 0.986 121.481 120.400 0.159 0.000 2.382 544 D HA 0.219 4.859 4.640 0.000 0.000 0.245 544 D C 0.392 176.697 176.300 0.007 0.000 1.120 544 D CA -0.051 53.966 54.000 0.028 0.000 0.890 544 D CB 0.631 41.439 40.800 0.013 0.000 1.201 544 D HN 0.410 nan 8.370 nan 0.000 0.433 545 R N 1.849 122.222 120.500 -0.211 0.000 2.566 545 R HA -0.025 4.315 4.340 0.000 0.000 0.273 545 R C 0.713 177.010 176.300 -0.004 0.000 0.981 545 R CA 0.027 56.053 56.100 -0.124 0.000 1.091 545 R CB 0.242 30.389 30.300 -0.255 0.000 0.924 545 R HN 0.491 nan 8.270 nan 0.000 0.411 546 D N 1.122 121.556 120.400 0.057 0.000 2.398 546 D HA 0.016 4.656 4.640 0.000 0.000 0.264 546 D C -0.548 175.770 176.300 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 -1.117 114.601 115.700 0.031 0.000 2.531 547 S HA 0.195 4.665 4.470 0.000 0.000 0.279 547 S C 0.658 175.278 174.600 0.034 0.000 1.305 547 S CA -0.151 58.063 58.200 0.025 0.000 1.058 547 S CB 0.736 63.949 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 4.095 4.320 0.000 0.000 0.313 548 K C 0.826 177.461 176.600 0.059 0.000 1.338 548 K CA 1.206 57.518 56.287 0.042 0.000 0.963 548 K CB -2.283 30.240 32.500 0.039 0.000 1.267 548 K HN 2.033 nan 8.250 nan 0.000 0.448 549 G N -0.090 108.748 108.800 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 1.240 121.910 120.570 0.167 0.000 2.412 550 I HA 0.635 4.805 4.170 0.000 0.000 0.296 550 I C 1.040 177.309 176.117 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 -0.709 174.289 174.900 0.164 0.000 1.323 551 G CA -0.491 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 0.202 120.664 120.400 0.103 0.000 2.345 552 K HA 0.399 4.719 4.320 0.000 0.000 0.255 552 K C -0.990 175.566 176.600 -0.074 0.000 0.934 552 K CA -0.680 55.610 56.287 0.005 0.000 0.801 552 K CB 2.428 34.892 32.500 -0.059 0.000 1.137 552 K HN 0.179 nan 8.250 nan 0.000 0.424 553 V N 5.578 125.466 119.914 -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 -0.492 61.757 62.300 -0.085 0.000 0.935 553 V CB -0.384 31.456 31.823 0.029 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.729 124.120 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.874 4.170 0.000 0.000 0.309 554 I C -0.605 175.371 176.117 -0.234 0.000 1.001 554 I CA -0.769 60.337 61.300 -0.324 0.000 1.129 554 I CB 2.045 39.670 38.000 -0.625 0.000 1.308 554 I HN 0.483 nan 8.210 nan 0.000 0.466 555 I N 3.886 124.415 120.570 -0.068 0.000 2.436 555 I HA 0.556 4.726 4.170 0.000 0.000 0.289 555 I C 0.898 177.080 176.117 0.107 0.000 1.010 555 I CA -0.443 60.860 61.300 0.005 0.000 1.098 555 I CB 1.334 39.365 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.252 116.024 108.800 -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 -0.526 176.248 177.300 -0.877 0.000 1.193 557 P CA 0.549 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 0.746 120.567 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.174 4.527 0.000 0.000 0.329 558 F C 0.392 176.129 175.800 -0.105 0.000 1.090 558 F CA -1.118 56.818 58.000 -0.106 0.000 0.978 558 F CB 1.292 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 4.843 4.320 0.000 0.000 0.312 559 A C 0.773 178.457 177.584 0.167 0.000 1.185 559 A CA 0.459 52.566 52.037 0.117 0.000 1.011 559 A CB -0.176 18.867 19.000 0.072 0.000 1.096 559 A HN 0.894 nan 8.150 nan 0.000 0.543 560 S N 0.330 116.144 115.700 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 -1.700 61.569 63.200 0.115 0.000 0.941 560 S HN 1.863 nan 8.310 nan 0.000 0.454 561 G N 2.213 111.086 108.800 0.122 0.000 2.553 561 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 561 G HA3 -0.309 3.651 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 1.808 46.968 45.100 0.100 0.000 0.779 561 G HN 0.999 nan 8.290 nan 0.000 0.577 562 D N -0.369 120.120 120.400 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 0.043 54.141 54.000 0.162 0.000 0.907 562 D CB -0.065 40.927 40.800 0.321 0.000 0.891 562 D HN 0.211 nan 8.370 nan 0.000 0.531 563 V N 0.914 120.768 119.914 -0.100 0.000 2.444 563 V HA 0.373 4.493 4.120 0.000 0.000 0.294 563 V C 0.251 176.269 176.094 -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 -0.859 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 0.734 69.603 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.393 123.637 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.215 176.428 176.600 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 1.948 120.688 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.770 174.771 175.510 0.051 0.000 1.262 566 N CA -0.904 52.175 53.050 0.049 0.000 0.773 566 N CB 1.497 40.009 38.487 0.042 0.000 1.490 566 N HN 0.466 nan 8.380 nan 0.000 0.486 567 E N 1.058 121.282 120.200 0.040 0.000 2.480 567 E HA -0.095 4.255 4.350 0.000 0.000 0.258 567 E C -0.121 176.505 176.600 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 29.775 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 -0.069 175.483 175.510 0.071 0.000 1.660 568 N CA 0.321 53.403 53.050 0.053 0.000 3.341 568 N CB -1.420 37.097 38.487 0.050 0.000 1.487 568 N HN 0.444 nan 8.380 nan 0.000 1.116 569 I N 2.262 122.882 120.570 0.084 0.000 2.278 569 I HA 0.227 4.397 4.170 0.000 0.000 0.300 569 I C -0.230 175.973 176.117 0.143 0.000 1.174 569 I CA 0.403 61.777 61.300 0.123 0.000 1.347 569 I CB 0.007 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 6.178 126.038 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.451 176.000 -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 30.668 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 2.514 122.696 120.300 -0.197 0.000 2.346 572 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 572 Y C 0.446 176.373 175.900 0.044 0.000 1.178 572 Y CA 0.502 58.583 58.100 -0.031 0.000 1.331 572 Y CB 0.820 39.282 38.460 0.003 0.000 1.253 572 Y HN 0.279 nan 8.280 nan 0.000 0.529 573 T N 4.367 118.540 114.554 -0.634 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.051 174.390 174.700 -0.602 0.000 0.988 573 T CA 0.104 61.970 62.100 -0.390 0.000 0.993 573 T CB 0.370 69.106 68.868 -0.221 0.000 0.984 573 T HN 0.960 nan 8.240 nan 0.000 0.442 574 G N 2.925 111.563 108.800 -0.270 0.000 3.732 574 G HA2 0.116 4.076 3.960 0.000 0.000 0.165 574 G HA3 0.116 4.076 3.960 0.000 0.000 0.165 574 G C 0.566 175.424 174.900 -0.070 0.000 1.337 574 G CA 0.206 45.232 45.100 -0.124 0.000 0.830 574 G HN 0.769 nan 8.290 nan 0.000 0.771 575 N N 1.437 120.019 118.700 -0.197 0.000 2.678 575 N HA -0.189 4.551 4.740 0.000 0.000 0.250 575 N C -0.128 175.163 175.510 -0.364 0.000 1.136 575 N CA 1.023 53.797 53.050 -0.459 0.000 0.757 575 N CB -0.369 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 4.797 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 -0.128 53.875 54.000 0.006 0.000 0.828 576 D CB -0.647 40.224 40.800 0.118 0.000 1.015 576 D HN 0.460 nan 8.370 nan 0.000 0.484 577 F N -2.121 117.823 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.032 4.527 0.000 0.000 0.323 577 F C -1.030 174.723 175.800 -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 39.682 39.000 -0.092 0.000 1.414 577 F HN -0.362 nan 8.300 nan 0.000 0.496 578 N N 2.024 120.879 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.043 174.585 175.510 0.197 0.000 0.983 578 N CA -0.629 52.488 53.050 0.112 0.000 0.937 578 N CB 1.834 40.375 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 4.708 4.320 0.000 0.000 0.244 579 K C 0.080 176.778 176.600 0.164 0.000 1.021 579 K CA -0.623 55.743 56.287 0.133 0.000 0.913 579 K CB 0.628 33.148 32.500 0.034 0.000 1.062 579 K HN 0.302 nan 8.250 nan 0.000 0.485 580 L N -1.700 119.662 121.223 0.231 0.000 2.303 580 L HA 0.625 4.965 4.340 0.000 0.000 0.266 580 L C -0.236 176.675 176.870 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 1.607 124.446 122.820 0.031 0.000 2.566 581 A HA 0.374 4.694 4.320 0.000 0.000 0.245 581 A C 0.074 177.660 177.584 0.004 0.000 1.056 581 A CA 0.405 52.450 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 -0.158 118.543 118.700 0.001 0.000 2.469 582 N HA 0.682 5.422 4.740 0.000 0.000 0.286 582 N C 0.221 175.724 175.510 -0.012 0.000 1.275 582 N CA -0.323 52.719 53.050 -0.014 0.000 0.790 582 N CB 2.185 40.660 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.303 114.386 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.832 173.758 174.600 -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 1.240 121.619 120.400 -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 -0.367 53.603 54.000 -0.048 0.000 0.961 584 D CB 1.275 42.024 40.800 -0.086 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 -0.272 44.806 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 4.636 4.340 0.000 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 1.777 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 1.701 122.102 120.400 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 -0.445 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 1.389 121.863 120.400 0.123 0.000 2.414 588 K HA 0.296 4.616 4.320 0.000 0.000 0.251 588 K C -0.856 175.920 176.600 0.294 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.854 33.509 32.500 0.258 0.000 1.280 588 K HN 0.073 nan 8.250 nan 0.000 0.451 589 Y N 1.063 121.480 120.300 0.196 0.000 2.335 589 Y HA 0.304 4.854 4.550 0.000 0.000 0.323 589 Y C 0.063 176.030 175.900 0.110 0.000 1.224 589 Y CA -0.772 57.467 58.100 0.232 0.000 1.241 589 Y CB 0.867 39.338 38.460 0.018 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.513 119.920 120.300 0.222 0.000 2.602 590 Y HA 0.601 5.151 4.550 0.000 0.000 0.342 590 Y C -0.723 175.189 175.900 0.020 0.000 1.029 590 Y CA -1.571 56.603 58.100 0.124 0.000 1.080 590 Y CB 1.459 39.947 38.460 0.047 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.331 124.349 119.914 0.173 0.000 2.370 591 V HA 0.495 4.615 4.120 0.000 0.000 0.283 591 V C -0.003 176.134 176.094 0.073 0.000 1.023 591 V CA -0.652 61.676 62.300 0.047 0.000 0.857 591 V CB 0.476 32.343 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 5.119 4.170 0.000 0.000 0.300 592 I C 1.136 177.325 176.117 0.120 0.000 1.131 592 I CA -0.688 60.658 61.300 0.077 0.000 1.001 592 I CB 1.305 39.336 38.000 0.052 0.000 1.305 592 I HN 0.728 nan 8.210 nan 0.000 0.494 593 G N 2.024 110.957 108.800 0.221 0.000 2.461 593 G HA2 -0.196 3.764 3.960 0.000 0.000 0.965 593 G HA3 -0.196 3.764 3.960 0.000 0.000 0.965 593 G C -0.294 174.716 174.900 0.184 0.000 1.389 593 G CA 1.206 46.482 45.100 0.293 0.000 0.877 593 G HN 1.293 nan 8.290 nan 0.000 0.524 594 E N -2.577 117.735 120.200 0.187 0.000 2.393 594 E HA 0.404 4.754 4.350 0.000 0.000 0.282 594 E C -1.650 174.999 176.600 0.082 0.000 1.096 594 E CA -1.060 55.407 56.400 0.111 0.000 0.866 594 E CB 0.530 30.287 29.700 0.096 0.000 1.232 594 E HN 0.541 nan 8.360 nan 0.000 0.431 595 I N 1.534 122.113 120.570 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 0.876 38.623 38.000 -0.421 0.000 1.386 595 I HN 0.555 nan 8.210 nan 0.000 0.476 596 N N 4.270 122.949 118.700 -0.036 0.000 2.645 596 N HA 0.210 4.950 4.740 0.000 0.000 0.233 596 N C 0.577 176.115 175.510 0.046 0.000 1.058 596 N CA -0.237 52.837 53.050 0.040 0.000 0.942 596 N CB 0.291 38.805 38.487 0.045 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.084 123.427 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.659 175.281 175.900 0.066 0.000 1.163 597 Y CA 1.758 59.902 58.100 0.074 0.000 1.135 597 Y CB -0.978 37.520 38.460 0.064 0.000 0.970 597 Y HN 0.602 nan 8.280 nan 0.000 0.498 598 P HA -0.070 nan 4.420 nan 0.000 0.217 598 P C 0.751 178.104 177.300 0.089 0.000 1.151 598 P CA 2.016 65.193 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 4.380 4.320 0.000 0.000 0.227 599 A C 0.102 177.712 177.584 0.043 0.000 1.259 599 A CA 0.011 52.076 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 0.313 120.750 120.400 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 1.280 55.313 54.000 0.055 0.000 0.808 600 D CB -1.659 39.208 40.800 0.111 0.000 1.100 600 D HN 0.561 nan 8.370 nan 0.000 0.586 601 V N -0.246 119.670 119.914 0.002 0.000 2.735 601 V HA 0.712 4.832 4.120 0.000 0.000 0.310 601 V C 0.481 176.571 176.094 -0.008 0.000 1.061 601 V CA -1.194 61.099 62.300 -0.011 0.000 0.913 601 V CB 2.305 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 4.078 124.640 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.445 174.681 176.117 0.015 0.000 1.038 602 I CA -0.412 60.903 61.300 0.025 0.000 1.083 602 I CB 1.712 39.730 38.000 0.031 0.000 1.223 602 I HN 0.797 nan 8.210 nan 0.000 0.443 603 Y N 7.576 127.853 120.300 -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 1.697 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 5.877 126.825 121.300 -0.586 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 -0.658 0.000 1.253 604 W CA -1.226 55.885 57.345 -0.390 0.000 1.183 604 W CB 1.145 30.465 29.460 -0.233 0.000 1.424 604 W HN 0.530 nan 8.180 nan 0.000 0.566 605 N N 3.089 121.777 118.700 -0.020 0.000 2.629 605 N HA 0.141 4.881 4.740 0.000 0.000 0.277 605 N C 0.436 175.853 175.510 -0.154 0.000 1.188 605 N CA -0.408 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.200 39.660 38.487 -0.044 0.000 1.420 605 N HN 0.546 nan 8.380 nan 0.000 0.542 606 I N 1.939 122.229 120.570 -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 1.257 62.224 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 0.943 123.641 122.820 -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 1.535 53.651 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 0.431 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 -0.062 4.258 4.320 0.000 0.000 0.195 608 K C 0.809 177.437 176.600 0.046 0.000 1.040 608 K CA 1.234 57.556 56.287 0.059 0.000 0.950 608 K CB -0.487 32.059 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.872 116.710 120.570 0.021 0.000 4.026 609 I HA 0.198 4.368 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 38.299 38.000 -0.109 0.000 1.345 609 I HN -0.099 nan 8.210 nan 0.000 0.531 610 N N 2.751 121.475 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.933 174.624 175.510 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 0.744 122.077 121.223 0.184 0.000 2.471 611 L HA 0.243 4.583 4.340 0.000 0.000 0.263 611 L C 0.410 177.582 176.870 0.503 0.000 0.985 611 L CA -0.624 54.388 54.840 0.287 0.000 0.868 611 L CB 1.571 43.823 42.059 0.322 0.000 1.203 611 L HN 0.119 nan 8.230 nan 0.000 0.429 612 T N -1.631 113.097 114.554 0.290 0.000 2.900 612 T HA 0.045 4.395 4.350 0.000 0.000 0.307 612 T C 1.386 176.237 174.700 0.251 0.000 1.065 612 T CA -0.427 61.769 62.100 0.159 0.000 1.105 612 T CB 1.549 70.446 68.868 0.048 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.303 116.930 115.700 -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 1.093 121.375 120.200 0.137 0.000 2.197 614 E HA -0.184 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 1.163 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 0.343 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 0.005 4.325 4.320 0.000 0.000 0.199 615 K C -0.126 176.249 176.600 -0.375 0.000 1.045 615 K CA 0.418 56.572 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 0.154 nan 8.250 nan 0.000 0.469 616 F N 1.276 121.342 119.950 0.193 0.000 2.444 616 F HA 0.228 4.755 4.527 0.000 0.000 0.342 616 F C 0.526 176.285 175.800 -0.069 0.000 1.121 616 F CA -0.969 57.089 58.000 0.097 0.000 0.997 616 F CB 1.213 40.246 39.000 0.056 0.000 1.130 616 F HN -0.188 nan 8.300 nan 0.000 0.454 617 E N 3.702 123.944 120.200 0.069 0.000 2.261 617 E HA 0.330 4.680 4.350 0.000 0.000 0.308 617 E C -0.461 176.102 176.600 -0.061 0.000 1.400 617 E CA -0.159 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.233 29.924 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.504 117.284 119.914 -0.209 0.000 3.230 618 V HA 0.311 4.431 4.120 0.000 0.000 0.302 618 V C -0.175 175.728 176.094 -0.318 0.000 1.421 618 V CA -0.924 61.215 62.300 -0.269 0.000 1.065 618 V CB 2.414 34.030 31.823 -0.345 0.000 1.097 618 V HN 0.147 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 4.640 4.340 0.000 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 1.001 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 0.994 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 0.050 120.681 120.570 0.101 0.000 3.467 621 I HA 0.846 5.016 4.170 0.000 0.000 0.314 621 I C -1.597 174.585 176.117 0.109 0.000 1.177 621 I CA -1.349 60.029 61.300 0.130 0.000 0.943 621 I CB 2.484 40.599 38.000 0.193 0.000 1.338 621 I HN 0.529 nan 8.210 nan 0.000 0.482 622 E N 1.563 121.816 120.200 0.089 0.000 2.246 622 E HA 0.559 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 55.751 56.400 -0.077 0.000 0.762 622 E CB 2.929 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 3.693 124.799 121.223 -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 0.184 42.332 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.792 122.197 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.281 176.204 175.900 0.039 0.000 1.167 624 Y CA -0.531 57.622 58.100 0.088 0.000 1.246 624 Y CB 2.021 40.501 38.460 0.035 0.000 1.347 624 Y HN 0.603 nan 8.280 nan 0.000 0.515 625 S N -0.949 114.802 115.700 0.085 0.000 2.714 625 S HA 0.185 4.655 4.470 0.000 0.000 0.297 625 S C -2.288 172.248 174.600 -0.106 0.000 0.993 625 S CA -1.269 56.898 58.200 -0.055 0.000 0.844 625 S CB 0.495 63.545 63.200 -0.249 0.000 1.043 625 S HN 0.501 nan 8.310 nan 0.000 0.457 626 D N 3.251 123.626 120.400 -0.042 0.000 2.312 626 D HA 0.522 5.162 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 -0.661 53.322 54.000 -0.029 0.000 0.870 626 D CB 0.643 41.447 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 62.873 63.100 -0.019 0.000 0.789 627 P CB 0.675 32.374 31.700 -0.001 0.000 0.951 628 T N -1.372 113.208 114.554 0.043 0.000 2.894 628 T HA 0.022 4.372 4.350 0.000 0.000 0.258 628 T C 0.403 175.132 174.700 0.048 0.000 1.043 628 T CA 1.264 63.395 62.100 0.051 0.000 1.141 628 T CB -0.297 68.612 68.868 0.068 0.000 0.873 628 T HN 0.464 nan 8.240 nan 0.000 0.449 629 D N 0.806 121.240 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.245 176.075 176.300 0.034 0.000 1.164 629 D CA -0.546 53.484 54.000 0.051 0.000 1.071 629 D CB 0.651 41.498 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 4.822 4.640 0.000 0.000 0.221 630 D C -0.714 175.565 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.156 54.000 0.014 0.000 0.831 630 D CB 0.766 41.567 40.800 0.001 0.000 1.001 630 D HN -0.066 nan 8.370 nan 0.000 0.499 631 V N 2.361 122.228 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.010 175.830 176.094 -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 33.485 31.823 -0.232 0.000 1.003 631 V HN 0.033 nan 8.190 nan 0.000 0.426 632 I N 1.685 122.005 120.570 -0.416 0.000 2.693 632 I HA 0.846 5.016 4.170 0.000 0.000 0.303 632 I C -1.328 174.485 176.117 -0.506 0.000 1.025 632 I CA -0.412 60.662 61.300 -0.377 0.000 1.086 632 I CB 2.105 40.079 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.879 121.865 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.422 176.232 175.800 0.017 0.000 1.065 633 F CA -0.570 57.452 58.000 0.036 0.000 0.934 633 F CB 2.401 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 -0.919 113.759 114.554 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 -0.809 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 4.626 4.340 0.000 0.000 0.260 635 R C -1.290 174.958 176.300 -0.087 0.000 1.074 635 R CA -0.807 55.282 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 0.903 121.193 120.400 -0.184 0.000 2.433 636 D HA 0.117 4.757 4.640 0.000 0.000 0.274 636 D C 0.732 176.579 176.300 -0.754 0.000 1.344 636 D CA 2.010 55.766 54.000 -0.406 0.000 0.989 636 D CB 0.265 40.815 40.800 -0.417 0.000 1.116 636 D HN 0.763 nan 8.370 nan 0.000 0.533 637 G N 2.411 110.892 108.800 -0.531 0.000 2.189 637 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 637 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 637 G C 0.502 175.348 174.900 -0.091 0.000 0.975 637 G CA 0.440 45.328 45.100 -0.352 0.000 0.644 637 G HN 0.506 nan 8.290 nan 0.000 0.537 638 S N -0.401 115.219 115.700 -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 3.154 124.179 121.223 -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 1.412 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 4.793 125.276 120.570 -0.144 0.000 2.385 640 I HA 0.633 4.803 4.170 0.000 0.000 0.294 640 I C -0.707 175.437 176.117 0.044 0.000 0.988 640 I CA -0.575 60.688 61.300 -0.062 0.000 1.265 640 I CB 1.750 39.732 38.000 -0.029 0.000 1.388 640 I HN 0.421 nan 8.210 nan 0.000 0.480 641 V N 7.498 127.452 119.914 0.067 0.000 2.969 641 V HA 0.393 4.513 4.120 0.000 0.000 0.304 641 V C -1.841 174.257 176.094 0.006 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 5.480 125.142 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.371 175.967 175.800 -0.340 0.000 1.100 642 F CA -0.064 57.484 58.000 -0.752 0.000 1.108 642 F CB 0.969 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 5.121 125.012 120.200 -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 30.401 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 1.015 176.288 175.510 -0.395 0.000 1.021 644 N CA 1.049 53.640 53.050 -0.766 0.000 0.887 644 N CB 0.404 38.377 38.487 -0.858 0.000 0.974 644 N HN 0.140 nan 8.380 nan 0.000 0.437 645 D N -0.174 120.052 120.400 -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 -0.003 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 -1.663 119.414 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 4.340 0.000 0.000 0.287 646 L C 0.029 176.726 176.870 -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 4.722 4.340 0.000 0.000 0.277 647 R C -2.366 173.642 176.300 -0.487 0.000 1.563 647 R CA -1.852 53.937 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 0.574 63.527 63.100 -0.245 0.000 0.779 648 P CB 0.273 31.864 31.700 -0.182 0.000 0.844 649 Q N -1.352 118.265 119.800 -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 1.136 56.803 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 0.141 120.403 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.938 4.550 0.000 0.000 0.259 650 Y C 0.276 176.202 175.900 0.042 0.000 1.179 650 Y CA -0.777 57.316 58.100 -0.011 0.000 1.230 650 Y CB 0.950 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 1.183 122.503 121.223 0.162 0.000 2.431 651 L HA 0.505 4.845 4.340 0.000 0.000 0.266 651 L C -0.793 176.131 176.870 0.090 0.000 0.978 651 L CA -0.467 54.468 54.840 0.159 0.000 0.822 651 L CB 2.477 44.665 42.059 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.643 117.246 114.554 0.081 0.000 2.916 652 T HA 0.636 4.986 4.350 0.000 0.000 0.298 652 T C -0.759 173.970 174.700 0.049 0.000 1.031 652 T CA -0.576 61.554 62.100 0.049 0.000 0.993 652 T CB 1.478 70.366 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.166 123.757 120.570 0.035 0.000 2.362 653 I HA 0.381 4.551 4.170 0.000 0.000 0.289 653 I C -0.856 175.275 176.117 0.024 0.000 0.994 653 I CA -0.913 60.405 61.300 0.031 0.000 1.158 653 I CB 1.676 39.688 38.000 0.021 0.000 1.315 653 I HN 0.653 nan 8.210 nan 0.000 0.451 654 D N 7.512 127.929 120.400 0.028 0.000 2.303 654 D HA 0.507 5.147 4.640 0.000 0.000 0.236 654 D C -0.402 175.930 176.300 0.054 0.000 1.068 654 D CA -0.376 53.640 54.000 0.027 0.000 0.830 654 D CB 2.314 43.119 40.800 0.009 0.000 1.109 654 D HN 0.115 nan 8.370 nan 0.000 0.496 655 L N 1.179 122.450 121.223 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 43.021 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.872 122.227 120.200 0.258 0.000 2.316 656 E HA 0.382 4.732 4.350 0.000 0.000 0.254 656 E C -2.641 173.945 176.600 -0.023 0.000 0.902 656 E CA -1.829 54.649 56.400 0.130 0.000 0.801 656 E CB 1.822 31.594 29.700 0.120 0.000 1.270 656 E HN 0.251 nan 8.360 nan 0.000 0.414 657 P HA 0.256 nan 4.420 nan 0.000 0.286 657 P C -0.940 176.175 177.300 -0.309 0.000 1.269 657 P CA -0.438 62.280 63.100 -0.637 0.000 0.787 657 P CB 0.653 32.154 31.700 -0.332 0.000 0.920 658 I N 1.785 122.157 120.570 -0.331 0.000 2.603 658 I HA 0.422 4.592 4.170 0.000 0.000 0.300 658 I C 1.062 177.111 176.117 -0.114 0.000 1.017 658 I CA -0.125 61.089 61.300 -0.143 0.000 1.098 658 I CB 1.600 39.543 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.291 117.957 115.700 -0.056 0.000 3.517 659 S HA 0.437 4.907 4.470 0.000 0.000 0.173 659 S C -1.014 173.574 174.600 -0.020 0.000 0.785 659 S CA 0.144 58.323 58.200 -0.035 0.000 0.932 659 S CB 0.398 63.584 63.200 -0.023 0.000 1.213 659 S HN 0.606 nan 8.310 nan 0.000 0.772 660 Q N 0.698 120.493 119.800 -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 0.061 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 4.422 4.340 0.000 0.000 0.576 661 L C 0.339 177.243 176.870 0.055 0.000 0.620 661 L CA 0.750 55.606 54.840 0.027 0.000 2.455 661 L CB -0.166 41.893 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 4.141 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 0.930 57.376 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 0.518 nan 8.360 nan 0.000 0.716 663 H N -0.800 118.302 119.070 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 56.031 56.048 0.094 0.000 1.637 663 H CB -0.053 29.746 29.762 0.062 0.000 2.214 663 H HN 0.406 nan 8.280 nan 0.000 0.451 664 H N 3.386 122.563 119.070 0.178 0.000 2.901 664 H HA 0.446 5.002 4.556 0.000 0.000 0.227 664 H C -0.254 175.234 175.328 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 4.556 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