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_L 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 4.207 4.350 0.000 0.000 0.270 343 T C 1.359 176.092 174.700 0.054 0.000 1.126 343 T CA 2.042 64.154 62.100 0.021 0.000 1.105 343 T CB -0.563 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 0.545 120.999 120.400 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 1.322 55.409 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 1.402 177.372 175.900 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 -0.257 120.322 120.400 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 -0.941 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 -1.004 113.536 114.554 -0.024 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 0.770 62.778 62.100 -0.154 0.000 1.146 347 T CB -0.892 67.784 68.868 -0.319 0.000 0.865 347 T HN -0.011 nan 8.240 nan 0.000 0.435 348 F N 1.732 121.557 119.950 -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 1.353 59.196 58.000 -0.261 0.000 1.182 348 F CB -1.352 37.362 39.000 -0.476 0.000 0.958 348 F HN -0.079 nan 8.300 nan 0.000 0.496 349 V N -0.562 119.343 119.914 -0.014 0.000 2.313 349 V HA -0.429 3.691 4.120 0.000 0.000 0.261 349 V C 2.397 178.573 176.094 0.138 0.000 1.096 349 V CA 2.298 64.651 62.300 0.089 0.000 1.090 349 V CB -1.151 30.751 31.823 0.131 0.000 0.683 349 V HN 0.473 nan 8.190 nan 0.000 0.452 350 S N -1.837 113.900 115.700 0.062 0.000 2.595 350 S HA -0.136 4.334 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 1.371 59.605 58.200 0.056 0.000 0.942 350 S CB -0.213 62.997 63.200 0.016 0.000 0.766 350 S HN 0.779 nan 8.310 nan 0.000 0.536 351 E N 0.218 120.424 120.200 0.009 0.000 2.110 351 E HA 0.137 4.487 4.350 0.000 0.000 0.193 351 E C 1.968 178.542 176.600 -0.045 0.000 0.950 351 E CA 0.111 56.494 56.400 -0.029 0.000 0.840 351 E CB -0.058 29.606 29.700 -0.060 0.000 0.809 351 E HN 0.321 nan 8.360 nan 0.000 0.465 352 R N -0.136 120.328 120.500 -0.060 0.000 2.339 352 R HA 0.018 4.358 4.340 0.000 0.000 0.199 352 R C 0.373 176.309 176.300 -0.606 0.000 1.018 352 R CA 0.718 56.628 56.100 -0.317 0.000 1.036 352 R CB 0.171 30.200 30.300 -0.452 0.000 0.899 352 R HN 0.179 nan 8.270 nan 0.000 0.473 353 F N -2.716 117.181 119.950 -0.089 0.000 3.022 353 F HA 0.229 4.757 4.527 0.000 0.000 0.351 353 F C 1.750 177.545 175.800 -0.007 0.000 1.170 353 F CA -0.424 57.552 58.000 -0.040 0.000 1.066 353 F CB 0.474 39.457 39.000 -0.028 0.000 1.297 353 F HN -0.063 nan 8.300 nan 0.000 0.519 354 G N 0.427 109.292 108.800 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 46.642 45.100 0.077 0.000 0.747 354 G HN 0.429 nan 8.290 nan 0.000 0.567 355 S N 0.026 115.764 115.700 0.063 0.000 2.461 355 S HA 0.091 4.561 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 0.908 59.141 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 0.375 121.020 120.570 0.125 0.000 3.744 356 I HA 0.416 4.586 4.170 0.000 0.000 0.240 356 I C 1.130 177.319 176.117 0.120 0.000 1.096 356 I CA -0.754 60.622 61.300 0.127 0.000 1.558 356 I CB -0.708 37.389 38.000 0.161 0.000 1.531 356 I HN 0.180 nan 8.210 nan 0.000 0.459 357 I N 2.627 123.283 120.570 0.143 0.000 2.741 357 I HA -0.071 4.099 4.170 0.000 0.000 0.288 357 I C 0.756 176.943 176.117 0.116 0.000 1.192 357 I CA 0.172 61.547 61.300 0.125 0.000 1.426 357 I CB 0.980 39.049 38.000 0.115 0.000 1.367 357 I HN 0.636 nan 8.210 nan 0.000 0.563 358 Q N 5.460 125.330 119.800 0.116 0.000 2.281 358 Q HA 0.540 4.880 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 0.705 123.645 122.820 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 1.694 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 0.638 120.666 119.914 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 1.175 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 -0.557 0.000 2.391 361 Q HA 0.673 5.013 4.340 0.000 0.000 0.279 361 Q C -1.320 174.556 176.000 -0.208 0.000 1.028 361 Q CA -0.478 55.038 55.803 -0.479 0.000 0.836 361 Q CB 2.805 31.023 28.738 -0.865 0.000 1.414 361 Q HN 0.767 nan 8.270 nan 0.000 0.397 362 T N 2.624 117.144 114.554 -0.056 0.000 2.944 362 T HA 0.824 5.174 4.350 0.000 0.000 0.284 362 T C -0.714 174.092 174.700 0.177 0.000 1.010 362 T CA -0.327 61.773 62.100 0.001 0.000 1.025 362 T CB 0.531 69.376 68.868 -0.038 0.000 1.079 362 T HN 0.548 nan 8.240 nan 0.000 0.516 363 F N -1.847 118.120 119.950 0.028 0.000 2.799 363 F HA 0.644 5.171 4.527 0.000 0.000 0.316 363 F C -0.579 175.321 175.800 0.167 0.000 1.155 363 F CA -1.264 56.774 58.000 0.063 0.000 0.916 363 F CB 0.838 39.859 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 -1.514 173.438 174.700 0.419 0.000 1.019 364 T CA -0.485 61.764 62.100 0.248 0.000 1.013 364 T CB 1.709 70.665 68.868 0.147 0.000 1.117 364 T HN 0.813 nan 8.240 nan 0.000 0.533 365 D N 1.373 122.006 120.400 0.388 0.000 2.381 365 D HA 0.329 4.969 4.640 0.000 0.000 0.235 365 D C -0.331 176.081 176.300 0.185 0.000 1.068 365 D CA -0.377 53.794 54.000 0.285 0.000 0.832 365 D CB 1.432 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 1.098 64.334 63.200 0.059 0.000 1.018 366 S HN 0.750 nan 8.310 nan 0.000 0.511 367 T N 1.813 116.422 114.554 0.092 0.000 5.870 367 T HA -0.139 4.211 4.350 0.000 0.000 0.273 367 T C -0.532 174.243 174.700 0.124 0.000 2.196 367 T CA -0.156 61.994 62.100 0.083 0.000 3.763 367 T CB -1.472 67.439 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 -1.827 54.643 56.287 0.305 0.000 1.189 368 K CB 0.988 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 -0.064 0.000 1.193 369 P CA 0.718 63.860 63.100 0.069 0.000 0.765 369 P CB 1.195 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 -0.398 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 1.567 121.744 120.300 -0.206 0.000 2.320 371 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 371 Y C 0.577 176.064 175.900 -0.688 0.000 1.055 371 Y CA -0.144 57.665 58.100 -0.486 0.000 1.143 371 Y CB 1.911 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 4.575 127.011 122.820 -0.640 0.000 2.318 372 A HA 0.803 5.123 4.320 0.000 0.000 0.317 372 A C -1.466 175.659 177.584 -0.765 0.000 1.159 372 A CA -0.570 51.122 52.037 -0.575 0.000 0.799 372 A CB 0.142 18.945 19.000 -0.329 0.000 1.194 372 A HN 0.592 nan 8.150 nan 0.000 0.479 373 F N 2.864 122.523 119.950 -0.485 0.000 2.492 373 F HA 0.631 5.158 4.527 0.000 0.000 0.327 373 F C 0.418 175.932 175.800 -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 0.474 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 -0.602 175.529 176.117 0.024 0.000 1.007 374 I CA -0.969 60.290 61.300 -0.069 0.000 1.142 374 I CB 0.947 38.890 38.000 -0.095 0.000 1.289 374 I HN 0.636 nan 8.210 nan 0.000 0.453 375 A N 5.302 128.174 122.820 0.087 0.000 2.409 375 A HA 0.787 5.107 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 2.708 125.624 122.820 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 -0.682 51.460 52.037 0.176 0.000 0.711 376 A CB 1.050 20.107 19.000 0.094 0.000 1.240 376 A HN 0.846 nan 8.150 nan 0.000 0.420 377 K N 3.457 123.994 120.400 0.229 0.000 2.240 377 K HA 0.516 4.836 4.320 0.000 0.000 0.271 377 K C -2.768 173.923 176.600 0.152 0.000 1.018 377 K CA -2.036 54.377 56.287 0.210 0.000 0.874 377 K CB 1.059 33.688 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 -0.375 176.969 177.300 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 1.155 121.598 120.400 0.072 0.000 2.148 379 K HA -0.056 4.264 4.320 0.000 0.000 0.204 379 K C 0.548 177.168 176.600 0.033 0.000 1.050 379 K CA 1.309 57.630 56.287 0.056 0.000 0.942 379 K CB -0.498 32.036 32.500 0.058 0.000 0.724 379 K HN 0.284 nan 8.250 nan 0.000 0.446 380 S N 0.541 116.261 115.700 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 -0.535 57.676 58.200 0.017 0.000 1.052 380 S CB 0.007 63.226 63.200 0.032 0.000 1.385 380 S HN 0.747 nan 8.310 nan 0.000 0.490 381 G N 1.291 110.068 108.800 -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 0.468 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 4.784 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 0.220 54.745 54.840 -0.525 0.000 0.846 382 L CB 0.375 41.841 42.059 -0.988 0.000 1.151 382 L HN 0.463 nan 8.230 nan 0.000 0.492 383 Y N 0.311 120.671 120.300 0.101 0.000 2.331 383 Y HA 0.427 4.977 4.550 0.000 0.000 0.334 383 Y C -0.163 175.793 175.900 0.093 0.000 0.960 383 Y CA -1.143 57.033 58.100 0.126 0.000 1.130 383 Y CB 0.769 39.294 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 0.938 177.896 176.870 0.146 0.000 1.228 384 L CA 0.306 55.240 54.840 0.156 0.000 0.850 384 L CB 0.662 42.793 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 -0.079 62.078 62.100 0.095 0.000 1.106 385 T CB 1.303 70.221 68.868 0.083 0.000 0.949 385 T HN 0.820 nan 8.240 nan 0.000 0.520 386 T N 3.210 117.800 114.554 0.060 0.000 2.918 386 T HA -0.115 4.236 4.350 0.000 0.000 0.271 386 T C 1.760 176.488 174.700 0.047 0.000 1.104 386 T CA 1.846 63.973 62.100 0.045 0.000 1.114 386 T CB -0.409 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 0.167 120.115 119.914 0.056 0.000 2.379 387 V HA 0.018 4.138 4.120 0.000 0.000 0.243 387 V C 2.439 178.585 176.094 0.087 0.000 1.035 387 V CA 1.869 64.207 62.300 0.063 0.000 1.035 387 V CB -0.567 31.292 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 -0.228 4.112 4.340 0.000 0.000 0.208 388 Q C 2.335 178.387 176.000 0.087 0.000 0.984 388 Q CA 2.032 57.910 55.803 0.124 0.000 0.875 388 Q CB -0.113 28.696 28.738 0.119 0.000 0.910 388 Q HN 0.614 nan 8.270 nan 0.000 0.433 389 R N -0.165 120.372 120.500 0.062 0.000 2.140 389 R HA -0.024 4.317 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 0.728 56.848 56.100 0.032 0.000 1.000 389 R CB 0.146 30.468 30.300 0.037 0.000 0.910 389 R HN 0.289 nan 8.270 nan 0.000 0.455 390 E N 0.552 120.779 120.200 0.046 0.000 2.158 390 E HA -0.115 4.236 4.350 0.000 0.000 0.191 390 E C 1.069 177.700 176.600 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 0.281 nan 8.360 nan 0.000 0.468 391 D N 1.138 121.597 120.400 0.099 0.000 2.084 391 D HA -0.159 4.482 4.640 0.000 0.000 0.194 391 D C 1.988 178.453 176.300 0.275 0.000 0.990 391 D CA 0.729 54.828 54.000 0.165 0.000 0.826 391 D CB -0.289 40.694 40.800 0.304 0.000 0.971 391 D HN 0.115 nan 8.370 nan 0.000 0.453 392 I N 1.112 121.813 120.570 0.218 0.000 2.286 392 I HA -0.211 3.959 4.170 0.000 0.000 0.248 392 I C 1.954 178.176 176.117 0.175 0.000 1.115 392 I CA 1.452 62.788 61.300 0.060 0.000 1.392 392 I CB -0.169 37.540 38.000 -0.485 0.000 1.065 392 I HN -0.144 nan 8.210 nan 0.000 0.418 393 K N 0.381 120.831 120.400 0.082 0.000 2.148 393 K HA -0.113 4.207 4.320 0.000 0.000 0.204 393 K C 1.248 177.897 176.600 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 -0.179 118.545 118.700 0.041 0.000 2.416 394 N HA -0.021 4.720 4.740 0.000 0.000 0.215 394 N C -0.245 175.168 175.510 -0.162 0.000 1.208 394 N CA -0.085 52.932 53.050 -0.056 0.000 0.834 394 N CB 0.276 38.697 38.487 -0.111 0.000 1.072 394 N HN 0.205 nan 8.380 nan 0.000 0.472 395 Y N -0.477 119.913 120.300 0.150 0.000 2.444 395 Y HA 0.235 4.785 4.550 0.000 0.000 0.249 395 Y C 1.577 177.584 175.900 0.178 0.000 1.134 395 Y CA -0.154 58.054 58.100 0.180 0.000 1.261 395 Y CB 0.328 38.944 38.460 0.261 0.000 1.143 395 Y HN 0.107 nan 8.280 nan 0.000 0.523 396 L N -0.143 121.236 121.223 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 1.500 56.465 54.840 0.209 0.000 0.763 396 L CB -0.300 41.821 42.059 0.103 0.000 0.908 396 L HN 0.154 nan 8.230 nan 0.000 0.437 397 K N -0.325 120.133 120.400 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 1.215 57.533 56.287 0.052 0.000 0.945 397 K CB -0.136 32.372 32.500 0.013 0.000 0.722 397 K HN 0.130 nan 8.250 nan 0.000 0.443 398 D N 0.461 120.931 120.400 0.118 0.000 2.108 398 D HA -0.205 4.436 4.640 0.000 0.000 0.190 398 D C 0.026 176.414 176.300 0.148 0.000 0.995 398 D CA 1.142 55.227 54.000 0.142 0.000 0.834 398 D CB -0.157 40.772 40.800 0.216 0.000 0.967 398 D HN 0.059 nan 8.370 nan 0.000 0.446 399 Y N 1.815 122.153 120.300 0.064 0.000 2.624 399 Y HA 0.103 4.653 4.550 0.000 0.000 0.354 399 Y C -0.289 175.623 175.900 0.021 0.000 1.051 399 Y CA -1.174 56.937 58.100 0.019 0.000 1.377 399 Y CB -0.465 37.991 38.460 -0.006 0.000 1.168 399 Y HN 0.007 nan 8.280 nan 0.000 0.525 400 N N 5.627 124.187 118.700 -0.233 0.000 2.414 400 N HA 0.159 4.899 4.740 0.000 0.000 0.268 400 N C -1.507 173.928 175.510 -0.125 0.000 1.286 400 N CA 0.045 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 0.312 177.170 176.870 -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 4.069 126.869 122.820 -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 -1.400 17.578 19.000 -0.036 0.000 0.852 402 A HN 0.651 nan 8.150 nan 0.000 0.454 403 P HA 0.061 nan 4.420 nan 0.000 0.266 403 P C 0.202 177.463 177.300 -0.065 0.000 1.193 403 P CA -0.167 62.896 63.100 -0.061 0.000 0.770 403 P CB 0.131 31.789 31.700 -0.070 0.000 0.836 404 I N -0.253 120.273 120.570 -0.074 0.000 2.906 404 I HA 0.046 4.216 4.170 0.000 0.000 0.301 404 I C 0.005 176.063 176.117 -0.098 0.000 1.221 404 I CA 0.630 61.886 61.300 -0.072 0.000 1.435 404 I CB -1.172 36.791 38.000 -0.062 0.000 1.345 404 I HN 0.386 nan 8.210 nan 0.000 0.558 405 T N 4.648 119.148 114.554 -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 1.680 70.507 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 -0.509 176.653 177.300 -0.229 0.000 1.084 406 P CA 0.329 63.248 63.100 -0.301 0.000 0.751 406 P CB -0.247 31.200 31.700 -0.421 0.000 0.645 407 S N 1.860 117.419 115.700 -0.235 0.000 2.442 407 S HA 0.590 5.060 4.470 0.000 0.000 0.297 407 S C 0.633 175.187 174.600 -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 1.148 121.689 120.570 -0.048 0.000 2.612 408 I HA 0.820 4.990 4.170 0.000 0.000 0.295 408 I C -0.424 175.711 176.117 0.030 0.000 1.011 408 I CA -0.582 60.706 61.300 -0.021 0.000 1.326 408 I CB 0.211 38.194 38.000 -0.028 0.000 1.427 408 I HN 0.650 nan 8.210 nan 0.000 0.537 409 I N 0.875 121.479 120.570 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 1.289 39.345 38.000 0.093 0.000 1.348 409 I HN 0.525 nan 8.210 nan 0.000 0.508 410 S N 2.956 118.735 115.700 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 -0.697 57.610 58.200 0.178 0.000 1.043 410 S CB 0.317 63.722 63.200 0.341 0.000 0.939 410 S HN 0.618 nan 8.310 nan 0.000 0.504 411 P HA 0.092 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 62.670 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 2.021 120.546 118.700 -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 -0.028 52.886 53.050 -0.226 0.000 0.953 412 N CB -0.712 37.681 38.487 -0.158 0.000 1.251 412 N HN 0.257 nan 8.380 nan 0.000 0.502 413 Y N 2.462 122.701 120.300 -0.102 0.000 2.359 413 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 413 Y C 0.619 176.316 175.900 -0.339 0.000 1.143 413 Y CA -0.376 57.532 58.100 -0.320 0.000 1.318 413 Y CB 0.871 39.007 38.460 -0.540 0.000 1.234 413 Y HN 0.233 nan 8.280 nan 0.000 0.522 414 L N 4.995 126.091 121.223 -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 -0.264 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 -0.027 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 0.266 175.961 175.800 -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 40.739 39.000 -0.183 0.000 1.169 415 F HN 0.131 nan 8.300 nan 0.000 0.472 416 I N 2.907 123.498 120.570 0.035 0.000 2.355 416 I HA 0.228 4.398 4.170 0.000 0.000 0.288 416 I C -0.146 175.953 176.117 -0.031 0.000 0.999 416 I CA -0.840 60.399 61.300 -0.102 0.000 1.163 416 I CB 1.195 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 5.340 125.705 120.400 -0.058 0.000 2.273 417 K HA 0.300 4.620 4.320 0.000 0.000 0.287 417 K C -0.406 176.231 176.600 0.062 0.000 1.089 417 K CA -0.080 56.217 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 3.204 117.829 114.554 0.119 0.000 2.837 418 T HA 0.232 4.582 4.350 0.000 0.000 0.285 418 T C -0.102 174.660 174.700 0.103 0.000 0.984 418 T CA -0.564 61.605 62.100 0.116 0.000 1.049 418 T CB 0.693 69.657 68.868 0.161 0.000 0.947 418 T HN 0.360 nan 8.240 nan 0.000 0.472 419 N N 2.157 120.904 118.700 0.080 0.000 2.696 419 N HA 0.445 5.186 4.740 0.000 0.000 0.246 419 N C -1.232 174.314 175.510 0.061 0.000 1.057 419 N CA -0.483 52.602 53.050 0.060 0.000 0.867 419 N CB 0.488 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 1.872 123.134 121.223 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 -0.104 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 3.464 123.892 120.400 0.048 0.000 2.601 421 K HA 0.600 4.920 4.320 0.000 0.000 0.249 421 K C -1.767 174.871 176.600 0.063 0.000 0.966 421 K CA -0.540 55.777 56.287 0.050 0.000 0.827 421 K CB 2.121 34.648 32.500 0.046 0.000 1.178 421 K HN 0.355 nan 8.250 nan 0.000 0.437 422 V N 1.954 121.914 119.914 0.076 0.000 2.487 422 V HA 0.413 4.533 4.120 0.000 0.000 0.298 422 V C -0.053 176.139 176.094 0.164 0.000 1.028 422 V CA -0.819 61.537 62.300 0.094 0.000 0.860 422 V CB 1.643 33.503 31.823 0.062 0.000 0.991 422 V HN 0.855 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 61.832 62.100 0.196 0.000 1.012 423 T CB 0.975 69.938 68.868 0.159 0.000 0.936 423 T HN 0.751 nan 8.240 nan 0.000 0.457 424 Y N 1.688 122.020 120.300 0.054 0.000 2.605 424 Y HA 0.833 5.383 4.550 0.000 0.000 0.343 424 Y C -0.580 175.351 175.900 0.052 0.000 1.036 424 Y CA -2.157 55.974 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 3.278 126.114 122.820 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 0.031 0.000 1.118 425 A HN 1.070 nan 8.150 nan 0.000 0.523 426 L N 2.420 123.551 121.223 -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 57.371 54.840 -0.050 0.000 0.758 426 L CB -0.528 41.494 42.059 -0.063 0.000 0.889 426 L HN 0.961 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 1.164 54.237 53.050 0.038 0.000 0.861 427 N CB -0.187 38.315 38.487 0.024 0.000 1.029 427 N HN 0.206 nan 8.380 nan 0.000 0.428 428 K N 0.419 120.871 120.400 0.088 0.000 2.458 428 K HA 0.186 4.506 4.320 0.000 0.000 0.194 428 K C -0.103 176.585 176.600 0.147 0.000 1.024 428 K CA -0.016 56.334 56.287 0.105 0.000 1.108 428 K CB 0.216 32.780 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 0.692 177.634 176.870 0.120 0.000 1.018 429 L CA 0.013 54.978 54.840 0.209 0.000 0.841 429 L CB 1.407 43.684 42.059 0.362 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 4.320 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 1.127 56.899 55.803 -0.051 0.000 0.828 430 Q CB 0.341 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 0.708 120.779 120.200 -0.215 0.000 2.869 431 E HA 0.158 4.508 4.350 0.000 0.000 0.258 431 E C -0.270 176.340 176.600 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 63.707 63.200 0.111 0.000 0.912 432 S HN 0.458 nan 8.310 nan 0.000 0.541 433 E N 0.767 121.021 120.200 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 1.481 57.892 56.400 0.019 0.000 0.801 433 E CB -0.126 29.592 29.700 0.029 0.000 0.743 433 E HN 0.708 nan 8.360 nan 0.000 0.453 434 Q N 0.093 119.936 119.800 0.071 0.000 2.181 434 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 434 Q C 1.619 177.676 176.000 0.094 0.000 0.980 434 Q CA 1.859 57.701 55.803 0.065 0.000 0.862 434 Q CB -0.441 28.339 28.738 0.071 0.000 0.905 434 Q HN 0.428 nan 8.270 nan 0.000 0.429 435 W N -0.180 121.101 121.300 -0.032 0.000 2.380 435 W HA -0.121 4.539 4.660 0.000 0.000 0.317 435 W C 1.711 178.205 176.519 -0.040 0.000 1.196 435 W CA 1.222 58.551 57.345 -0.027 0.000 1.307 435 W CB -0.602 28.846 29.460 -0.021 0.000 1.157 435 W HN 0.219 nan 8.180 nan 0.000 0.483 436 L N 1.323 122.538 121.223 -0.013 0.000 1.991 436 L HA -0.319 4.021 4.340 0.000 0.000 0.221 436 L C 2.198 178.862 176.870 -0.343 0.000 1.079 436 L CA 2.721 57.380 54.840 -0.302 0.000 0.778 436 L CB -1.275 40.680 42.059 -0.174 0.000 0.893 436 L HN 0.210 nan 8.230 nan 0.000 0.437 437 E N -0.699 119.382 120.200 -0.198 0.000 2.055 437 E HA -0.278 4.072 4.350 0.000 0.000 0.209 437 E C 1.924 178.416 176.600 -0.180 0.000 1.036 437 E CA 1.447 57.760 56.400 -0.145 0.000 0.849 437 E CB -0.551 29.104 29.700 -0.075 0.000 0.767 437 E HN 0.708 nan 8.360 nan 0.000 0.461 438 G N 0.846 109.523 108.800 -0.204 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 1.403 46.376 45.100 -0.211 0.000 0.766 438 G HN 0.170 nan 8.290 nan 0.000 0.583 439 Q N 0.383 119.859 119.800 -0.539 0.000 2.170 439 Q HA -0.062 4.278 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 1.683 57.159 55.803 -0.545 0.000 0.858 439 Q CB -0.290 27.869 28.738 -0.965 0.000 0.907 439 Q HN 0.793 nan 8.270 nan 0.000 0.433 440 I N -3.182 117.256 120.570 -0.220 0.000 2.494 440 I HA 0.034 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 -0.470 37.474 38.000 -0.094 0.000 1.111 440 I HN 0.121 nan 8.210 nan 0.000 0.431 441 I N 2.028 122.578 120.570 -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 0.090 0.000 1.212 441 I CA 1.604 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 0.266 nan 8.210 nan 0.000 0.452 442 D N 0.855 121.266 120.400 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 0.770 54.796 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 0.422 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 0.891 121.442 120.570 -0.031 0.000 2.163 444 I HA -0.319 3.851 4.170 0.000 0.000 0.243 444 I C 2.175 178.196 176.117 -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 0.538 120.877 120.400 -0.102 0.000 2.117 445 D HA -0.196 4.445 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 0.960 55.042 54.000 0.137 0.000 0.828 445 D CB -0.010 40.972 40.800 0.303 0.000 0.967 445 D HN -0.039 nan 8.370 nan 0.000 0.464 446 R N -0.651 119.904 120.500 0.092 0.000 2.152 446 R HA -0.169 4.171 4.340 0.000 0.000 0.232 446 R C 1.921 178.226 176.300 0.009 0.000 1.117 446 R CA 0.873 57.036 56.100 0.104 0.000 0.981 446 R CB -0.542 29.871 30.300 0.189 0.000 0.870 446 R HN 0.403 nan 8.270 nan 0.000 0.451 447 Y N -0.281 119.776 120.300 -0.405 0.000 2.243 447 Y HA -0.165 4.385 4.550 0.000 0.000 0.293 447 Y C 1.620 177.299 175.900 -0.369 0.000 1.124 447 Y CA 1.143 58.703 58.100 -0.899 0.000 1.159 447 Y CB -0.683 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 0.918 120.918 120.300 -0.500 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 2.728 60.589 58.100 -0.398 0.000 1.148 448 Y CB -0.745 37.656 38.460 -0.097 0.000 0.981 448 Y HN 0.281 nan 8.280 nan 0.000 0.507 449 T N -1.933 112.645 114.554 0.039 0.000 2.684 449 T HA -0.215 4.135 4.350 0.000 0.000 0.267 449 T C 1.633 176.310 174.700 -0.039 0.000 1.036 449 T CA 1.754 63.866 62.100 0.020 0.000 1.148 449 T CB -0.461 68.437 68.868 0.050 0.000 0.863 449 T HN 0.376 nan 8.240 nan 0.000 0.436 450 E N 1.061 121.221 120.200 -0.066 0.000 2.028 450 E HA -0.096 4.254 4.350 0.000 0.000 0.190 450 E C 1.614 178.151 176.600 -0.105 0.000 0.984 450 E CA 1.380 57.753 56.400 -0.045 0.000 0.800 450 E CB -0.007 29.714 29.700 0.036 0.000 0.758 450 E HN 0.525 nan 8.360 nan 0.000 0.448 451 D N -1.167 119.071 120.400 -0.270 0.000 2.417 451 D HA 0.035 4.676 4.640 0.000 0.000 0.207 451 D C 1.319 177.408 176.300 -0.352 0.000 1.075 451 D CA 0.232 54.071 54.000 -0.268 0.000 0.851 451 D CB 1.086 41.774 40.800 -0.188 0.000 0.976 451 D HN -0.004 nan 8.370 nan 0.000 0.505 452 V N 0.265 119.911 119.914 -0.447 0.000 2.996 452 V HA 0.076 4.196 4.120 0.000 0.000 0.235 452 V C 0.504 176.492 176.094 -0.177 0.000 1.205 452 V CA 0.095 62.175 62.300 -0.368 0.000 1.225 452 V CB 0.300 31.758 31.823 -0.608 0.000 0.995 452 V HN -0.006 nan 8.190 nan 0.000 0.484 453 E N 1.760 121.895 120.200 -0.107 0.000 1.774 453 E HA 0.441 4.791 4.350 0.000 0.000 0.265 453 E C -0.900 175.648 176.600 -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 -0.826 175.209 176.117 -0.137 0.000 1.610 454 I CA -0.904 60.349 61.300 -0.078 0.000 0.986 454 I CB 1.550 39.543 38.000 -0.012 0.000 1.402 454 I HN 0.181 nan 8.210 nan 0.000 0.500 455 F N 5.104 125.058 119.950 0.005 0.000 2.467 455 F HA 0.252 4.780 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 0.448 58.447 58.000 -0.001 0.000 1.202 455 F CB 0.270 39.273 39.000 0.005 0.000 1.113 455 F HN 0.539 nan 8.300 nan 0.000 0.541 456 N N -0.169 118.611 118.700 0.135 0.000 2.900 456 N HA -0.239 4.501 4.740 0.000 0.000 0.240 456 N C 0.286 175.850 175.510 0.090 0.000 0.953 456 N CA 0.943 54.058 53.050 0.109 0.000 0.950 456 N CB -1.090 37.467 38.487 0.116 0.000 1.102 456 N HN 0.462 nan 8.380 nan 0.000 0.593 457 S N 0.028 115.758 115.700 0.050 0.000 2.608 457 S HA 0.531 5.001 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 0.191 58.404 58.200 0.022 0.000 0.992 457 S CB 0.885 64.071 63.200 -0.023 0.000 0.935 457 S HN 0.437 nan 8.310 nan 0.000 0.564 458 S N 1.254 116.942 115.700 -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 -0.477 57.397 58.000 -0.211 0.000 1.135 459 F CB 0.669 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 -0.699 0.000 2.323 460 A HA 0.274 4.594 4.320 0.000 0.000 0.305 460 A C 1.086 178.170 177.584 -0.832 0.000 1.275 460 A CA -0.725 50.974 52.037 -0.563 0.000 0.804 460 A CB 0.763 19.578 19.000 -0.308 0.000 1.152 460 A HN 0.972 nan 8.150 nan 0.000 0.487 461 K N 1.747 121.768 120.400 -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 2.264 58.323 56.287 -0.379 0.000 0.930 461 K CB -0.052 32.447 32.500 -0.002 0.000 0.720 461 K HN 0.757 nan 8.250 nan 0.000 0.450 462 S N 0.424 115.967 115.700 -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 1.063 59.144 58.200 -0.199 0.000 0.965 462 S CB -0.069 63.045 63.200 -0.144 0.000 0.785 462 S HN 0.324 nan 8.310 nan 0.000 0.495 463 K N 1.421 121.582 120.400 -0.400 0.000 2.021 463 K HA 0.094 4.414 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 0.014 119.041 119.600 -0.955 0.000 2.213 464 M HA -0.102 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 1.612 56.457 55.300 -0.758 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 0.715 121.815 121.223 -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 1.904 56.685 54.840 -0.098 0.000 0.752 465 L CB -1.074 40.936 42.059 -0.082 0.000 0.899 465 L HN 0.648 nan 8.230 nan 0.000 0.433 466 T N -2.564 111.921 114.554 -0.117 0.000 2.915 466 T HA -0.208 4.142 4.350 0.000 0.000 0.269 466 T C 1.732 176.359 174.700 -0.122 0.000 1.071 466 T CA 0.943 62.974 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 1.138 121.304 120.300 -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 1.338 59.340 58.100 -0.164 0.000 1.133 467 Y CB -0.433 37.924 38.460 -0.173 0.000 0.987 467 Y HN 0.044 nan 8.280 nan 0.000 0.502 468 V N 0.269 120.210 119.914 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 2.239 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 55.593 54.000 -0.060 0.000 0.863 469 D CB -0.352 40.408 40.800 -0.067 0.000 0.928 469 D HN 0.496 nan 8.370 nan 0.000 0.458 470 D N -0.842 119.482 120.400 -0.127 0.000 2.355 470 D HA 0.106 4.746 4.640 0.000 0.000 0.218 470 D C 1.649 177.848 176.300 -0.168 0.000 1.004 470 D CA 0.447 54.337 54.000 -0.184 0.000 0.880 470 D CB 0.014 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 -0.418 122.333 122.820 -0.116 0.000 2.119 471 A HA 0.110 4.430 4.320 0.000 0.000 0.217 471 A C 0.646 178.170 177.584 -0.100 0.000 1.153 471 A CA 0.685 52.661 52.037 -0.102 0.000 0.692 471 A CB 0.067 19.007 19.000 -0.101 0.000 0.799 471 A HN 0.286 nan 8.150 nan 0.000 0.458 472 D N -4.796 115.547 120.400 -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 0.692 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 -0.491 118.625 119.070 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 0.569 56.651 56.048 0.058 0.000 1.159 473 H CB 0.550 30.341 29.762 0.049 0.000 1.373 473 H HN 0.093 nan 8.280 nan 0.000 0.584 474 S N -0.141 115.650 115.700 0.151 0.000 2.819 474 S HA 0.120 4.590 4.470 0.000 0.000 0.249 474 S C -0.231 174.468 174.600 0.166 0.000 1.030 474 S CA -0.395 57.904 58.200 0.165 0.000 1.052 474 S CB 0.212 63.534 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 2.218 475 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 62.148 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 2.583 123.203 120.570 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 1.681 63.010 61.300 0.048 0.000 1.402 476 I CB 0.195 38.220 38.000 0.042 0.000 1.069 476 I HN 0.730 nan 8.210 nan 0.000 0.424 477 G N -0.471 108.352 108.800 0.038 0.000 2.433 477 G HA2 0.381 4.341 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 -0.167 115.550 115.700 0.028 0.000 2.677 478 S HA 0.940 5.411 4.470 0.000 0.000 0.304 478 S C 0.199 174.819 174.600 0.032 0.000 1.108 478 S CA 0.165 58.387 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 -0.407 115.317 115.700 0.040 0.000 2.720 479 S HA 0.967 5.437 4.470 0.000 0.000 0.287 479 S C -0.889 173.736 174.600 0.041 0.000 1.168 479 S CA -0.564 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 0.043 122.889 122.820 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 2.623 117.215 114.554 0.062 0.000 2.881 481 T HA 0.618 4.968 4.350 0.000 0.000 0.291 481 T C -0.214 174.521 174.700 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 69.293 68.868 0.037 0.000 0.970 481 T HN 1.036 nan 8.240 nan 0.000 0.438 482 I N 0.994 121.600 120.570 0.059 0.000 2.750 482 I HA 0.754 4.924 4.170 0.000 0.000 0.308 482 I C -0.646 175.481 176.117 0.018 0.000 1.016 482 I CA -0.916 60.412 61.300 0.048 0.000 1.098 482 I CB 1.983 40.025 38.000 0.071 0.000 1.279 482 I HN 0.437 nan 8.210 nan 0.000 0.454 483 Q N 3.069 122.869 119.800 0.001 0.000 2.495 483 Q HA 0.581 4.921 4.340 0.000 0.000 0.287 483 Q C -1.536 174.444 176.000 -0.032 0.000 1.078 483 Q CA -1.088 54.712 55.803 -0.005 0.000 0.793 483 Q CB 3.226 31.983 28.738 0.031 0.000 1.459 483 Q HN 0.667 nan 8.270 nan 0.000 0.422 484 M N 1.778 121.340 119.600 -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 -0.764 54.492 55.300 -0.074 0.000 1.040 484 M CB 1.633 34.094 32.600 -0.232 0.000 1.639 484 M HN 0.247 nan 8.290 nan 0.000 0.451 485 V N 3.045 122.982 119.914 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 -0.780 61.504 62.300 -0.027 0.000 0.842 485 V CB 1.443 33.043 31.823 -0.372 0.000 0.996 485 V HN 0.741 nan 8.190 nan 0.000 0.426 486 R N 2.651 123.256 120.500 0.175 0.000 2.294 486 R HA 0.462 4.802 4.340 0.000 0.000 0.319 486 R C -0.173 176.176 176.300 0.080 0.000 0.984 486 R CA -0.209 55.956 56.100 0.109 0.000 0.861 486 R CB 1.045 31.284 30.300 -0.103 0.000 1.104 486 R HN 0.761 nan 8.270 nan 0.000 0.451 487 E N 2.889 123.194 120.200 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 0.101 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 4.592 124.549 119.914 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 -0.188 62.139 62.300 0.045 0.000 0.986 488 V CB 1.244 33.124 31.823 0.095 0.000 0.989 488 V HN 0.748 nan 8.190 nan 0.000 0.475 489 Q N 2.994 122.795 119.800 0.001 0.000 2.046 489 Q HA -0.071 4.270 4.340 0.000 0.000 0.200 489 Q C 0.718 176.726 176.000 0.013 0.000 0.975 489 Q CA 1.223 57.023 55.803 -0.005 0.000 0.836 489 Q CB 0.083 28.797 28.738 -0.040 0.000 0.896 489 Q HN 0.767 nan 8.270 nan 0.000 0.428 490 N N -0.309 118.382 118.700 -0.015 0.000 2.399 490 N HA 0.102 4.842 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 4.644 4.527 0.000 0.000 0.299 491 F C 1.389 177.243 175.800 0.092 0.000 1.090 491 F CA 0.434 58.426 58.000 -0.013 0.000 1.392 491 F CB -0.621 38.184 39.000 -0.325 0.000 1.053 491 F HN 0.546 nan 8.300 nan 0.000 0.521 492 Y N 2.615 122.159 120.300 -1.261 0.000 2.220 492 Y HA 0.076 4.626 4.550 0.000 0.000 0.291 492 Y C 0.476 176.141 175.900 -0.391 0.000 1.129 492 Y CA 1.300 58.752 58.100 -1.078 0.000 1.161 492 Y CB -0.012 37.798 38.460 -1.083 0.000 0.997 492 Y HN 0.198 nan 8.280 nan 0.000 0.522 493 K N -0.916 119.265 120.400 -0.364 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 -0.521 55.393 56.287 -0.621 0.000 0.812 493 K CB 1.415 33.706 32.500 -0.347 0.000 1.326 493 K HN -0.043 nan 8.250 nan 0.000 0.433 494 T N -0.153 113.603 114.554 -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 -0.201 67.970 68.868 -1.163 0.000 0.991 494 T HN 0.360 nan 8.240 nan 0.000 0.540 495 P HA 0.059 nan 4.420 nan 0.000 0.269 495 P C 1.300 178.547 177.300 -0.089 0.000 1.217 495 P CA -0.257 62.717 63.100 -0.210 0.000 0.783 495 P CB 0.407 32.001 31.700 -0.176 0.000 0.898 496 E N 1.563 121.745 120.200 -0.030 0.000 2.200 496 E HA -0.317 4.033 4.350 0.000 0.000 0.211 496 E C 1.376 178.020 176.600 0.073 0.000 1.048 496 E CA 2.648 59.076 56.400 0.048 0.000 0.851 496 E CB -1.655 28.047 29.700 0.003 0.000 0.747 496 E HN 0.482 nan 8.360 nan 0.000 0.462 497 A N 1.131 123.961 122.820 0.016 0.000 1.922 497 A HA 0.548 4.868 4.320 0.000 0.000 0.216 497 A C 1.406 179.003 177.584 0.022 0.000 1.370 497 A CA 1.323 53.362 52.037 0.003 0.000 0.627 497 A CB -0.194 18.792 19.000 -0.024 0.000 1.060 497 A HN 0.562 nan 8.150 nan 0.000 0.487 498 G N -1.709 107.073 108.800 -0.029 0.000 2.494 498 G HA2 0.460 4.421 3.960 0.000 0.000 0.308 498 G HA3 0.460 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 0.809 4.979 4.170 0.000 0.000 0.292 499 I C -0.349 175.635 176.117 -0.222 0.000 1.001 499 I CA -1.178 59.976 61.300 -0.243 0.000 1.119 499 I CB 1.460 39.271 38.000 -0.314 0.000 1.289 499 I HN 0.733 nan 8.210 nan 0.000 0.438 500 K N 4.497 124.759 120.400 -0.231 0.000 2.435 500 K HA 0.425 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 0.840 121.137 120.300 -0.004 0.000 2.462 501 Y HA 0.095 4.645 4.550 0.000 0.000 0.261 501 Y C -0.034 175.880 175.900 0.023 0.000 1.146 501 Y CA -0.071 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 0.790 119.577 118.700 0.145 0.000 2.708 502 N HA -0.251 4.489 4.740 0.000 0.000 0.251 502 N C -1.056 174.565 175.510 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 37.027 38.487 0.094 0.000 1.113 502 N HN 0.411 nan 8.380 nan 0.000 0.561 503 N N -0.172 118.652 118.700 0.208 0.000 2.598 503 N HA 0.133 4.873 4.740 0.000 0.000 0.263 503 N C -1.127 174.478 175.510 0.160 0.000 1.254 503 N CA -0.526 52.646 53.050 0.203 0.000 0.863 503 N CB 1.343 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 1.853 121.737 119.800 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 -0.245 55.634 55.803 0.127 0.000 0.923 504 Q CB 0.425 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 -0.546 120.092 120.570 0.112 0.000 3.062 505 I HA 0.544 4.714 4.170 0.000 0.000 0.316 505 I C -0.304 175.920 176.117 0.179 0.000 1.041 505 I CA -1.078 60.273 61.300 0.084 0.000 1.069 505 I CB 1.442 39.450 38.000 0.013 0.000 1.300 505 I HN 0.340 nan 8.210 nan 0.000 0.518 506 K N 0.891 121.374 120.400 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 0.335 32.866 32.500 0.051 0.000 1.162 506 K HN 0.515 nan 8.250 nan 0.000 0.485 507 D N 0.451 120.851 120.400 -0.000 0.000 2.382 507 D HA 0.106 4.746 4.640 0.000 0.000 0.245 507 D C 0.092 176.455 176.300 0.105 0.000 1.120 507 D CA 0.508 54.479 54.000 -0.048 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 0.138 120.759 120.500 0.202 0.000 4.010 508 R HA -0.256 4.084 4.340 0.000 0.000 0.409 508 R C 1.540 177.933 176.300 0.155 0.000 1.120 508 R CA 1.155 57.360 56.100 0.176 0.000 1.244 508 R CB -1.928 28.441 30.300 0.113 0.000 1.799 508 R HN 0.355 nan 8.270 nan 0.000 0.559 509 S N 0.231 116.035 115.700 0.174 0.000 2.355 509 S HA 0.012 4.482 4.470 0.000 0.000 0.222 509 S C 1.022 175.694 174.600 0.120 0.000 1.031 509 S CA 0.744 59.019 58.200 0.124 0.000 0.993 509 S CB 0.040 63.310 63.200 0.118 0.000 0.859 509 S HN 0.374 nan 8.310 nan 0.000 0.453 510 M N 2.737 122.421 119.600 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 0.726 56.114 55.300 0.147 0.000 1.065 510 M CB -0.266 32.419 32.600 0.141 0.000 2.025 510 M HN 0.509 nan 8.290 nan 0.000 0.461 511 E N 3.667 123.965 120.200 0.163 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 0.226 0.000 0.915 511 E CA -0.938 55.544 56.400 0.137 0.000 0.784 511 E CB 0.937 30.707 29.700 0.116 0.000 1.251 511 E HN 0.641 nan 8.360 nan 0.000 0.407 512 S N 2.563 118.351 115.700 0.146 0.000 2.634 512 S HA 0.270 4.740 4.470 0.000 0.000 0.261 512 S C 0.406 175.152 174.600 0.243 0.000 1.271 512 S CA -0.171 58.148 58.200 0.199 0.000 0.985 512 S CB 0.375 63.665 63.200 0.149 0.000 0.968 512 S HN 0.731 nan 8.310 nan 0.000 0.568 513 N N -0.151 118.729 118.700 0.299 0.000 2.374 513 N HA 0.397 5.137 4.740 0.000 0.000 0.284 513 N C -0.365 175.177 175.510 0.053 0.000 1.280 513 N CA -0.322 52.858 53.050 0.217 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 -2.532 112.017 114.554 -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 -0.086 68.699 68.868 -0.138 0.000 0.967 514 T HN 0.517 nan 8.240 nan 0.000 0.476 515 F N -1.003 118.960 119.950 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 -1.396 56.608 58.000 0.007 0.000 0.923 515 F CB 1.142 40.100 39.000 -0.069 0.000 1.230 515 F HN 0.505 nan 8.300 nan 0.000 0.450 516 S N 2.970 118.821 115.700 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 57.930 58.200 0.160 0.000 1.066 516 S CB 0.170 63.401 63.200 0.053 0.000 0.884 516 S HN 0.557 nan 8.310 nan 0.000 0.491 517 F N 3.339 123.295 119.950 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 -0.351 0.000 1.095 517 F CA -1.240 56.687 58.000 -0.123 0.000 1.038 517 F CB 0.914 39.879 39.000 -0.058 0.000 1.156 517 F HN 0.436 nan 8.300 nan 0.000 0.483 518 N N 2.986 120.908 118.700 -1.297 0.000 2.546 518 N HA 0.147 4.887 4.740 0.000 0.000 0.238 518 N C 0.528 175.182 175.510 -1.427 0.000 0.984 518 N CA 0.219 52.629 53.050 -1.067 0.000 0.935 518 N CB 1.182 39.334 38.487 -0.560 0.000 1.122 518 N HN 0.757 nan 8.380 nan 0.000 0.510 519 S N 2.714 117.731 115.700 -1.138 0.000 2.363 519 S HA -0.000 4.470 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 1.382 59.234 58.200 -0.580 0.000 1.043 519 S CB -0.542 62.574 63.200 -0.140 0.000 0.986 519 S HN 0.786 nan 8.310 nan 0.000 0.423 520 G N 0.428 109.093 108.800 -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 0.042 174.898 174.900 -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 -0.358 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 1.083 121.474 120.400 -0.014 0.000 2.098 522 K HA 0.149 4.469 4.320 0.000 0.000 0.261 522 K C 0.006 176.603 176.600 -0.005 0.000 0.987 522 K CA -0.437 55.841 56.287 -0.015 0.000 0.916 522 K CB 1.905 34.398 32.500 -0.012 0.000 1.039 522 K HN 0.444 nan 8.250 nan 0.000 0.455 523 V N 2.125 122.035 119.914 -0.007 0.000 3.431 523 V HA -0.006 4.114 4.120 0.000 0.000 0.253 523 V C -0.140 175.954 176.094 0.001 0.000 1.184 523 V CA 0.151 62.452 62.300 0.001 0.000 1.104 523 V CB -0.017 31.806 31.823 -0.001 0.000 0.799 523 V HN 0.642 nan 8.190 nan 0.000 0.462 524 V N 3.580 123.493 119.914 -0.003 0.000 5.842 524 V HA -0.167 3.953 4.120 0.000 0.000 0.251 524 V C -0.525 175.569 176.094 -0.001 0.000 0.667 524 V CA 1.119 63.418 62.300 -0.002 0.000 0.844 524 V CB -1.930 29.893 31.823 0.000 0.000 0.924 524 V HN 1.020 nan 8.190 nan 0.000 0.443 525 N N 3.091 121.790 118.700 -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 0.228 526 P C 0.057 177.355 177.300 -0.003 0.000 1.151 526 P CA 0.849 63.947 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 -1.531 118.868 120.400 -0.003 0.000 2.097 527 D HA -0.109 4.531 4.640 0.000 0.000 0.195 527 D C 1.240 177.537 176.300 -0.004 0.000 0.989 527 D CA 1.503 55.502 54.000 -0.003 0.000 0.827 527 D CB -0.793 40.006 40.800 -0.002 0.000 0.966 527 D HN 0.097 nan 8.370 nan 0.000 0.456 528 T N -0.872 113.679 114.554 -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 68.176 68.868 -0.009 0.000 1.087 528 T HN 0.313 nan 8.240 nan 0.000 0.575 529 G N 1.767 110.562 108.800 -0.007 0.000 2.947 529 G HA2 -0.176 3.785 3.960 0.000 0.000 0.251 529 G HA3 -0.176 3.785 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 0.584 121.802 121.223 -0.008 0.000 3.284 530 L HA 0.525 4.865 4.340 0.000 0.000 0.294 530 L C 0.171 177.035 176.870 -0.009 0.000 1.183 530 L CA 0.238 55.074 54.840 -0.008 0.000 1.056 530 L CB 1.111 43.166 42.059 -0.007 0.000 1.513 530 L HN 0.440 nan 8.230 nan 0.000 0.601 531 E N 0.888 121.080 120.200 -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 56.114 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 -0.050 nan 8.360 nan 0.000 0.394 532 E N 1.262 121.449 120.200 -0.021 0.000 2.227 532 E HA 0.275 4.625 4.350 0.000 0.000 0.268 532 E C -0.949 175.628 176.600 -0.038 0.000 0.990 532 E CA -0.560 55.823 56.400 -0.028 0.000 0.856 532 E CB 1.486 31.172 29.700 -0.023 0.000 1.159 532 E HN 0.318 nan 8.360 nan 0.000 0.401 533 D N 1.432 121.798 120.400 -0.057 0.000 2.477 533 D HA 0.165 4.806 4.640 0.000 0.000 0.239 533 D C -0.651 175.588 176.300 -0.102 0.000 1.102 533 D CA -0.622 53.328 54.000 -0.082 0.000 0.901 533 D CB 0.801 41.538 40.800 -0.106 0.000 1.026 533 D HN 0.026 nan 8.370 nan 0.000 0.515 534 V N 4.178 124.046 119.914 -0.076 0.000 2.621 534 V HA -0.115 4.005 4.120 0.000 0.000 0.300 534 V C -0.075 175.920 176.094 -0.164 0.000 1.031 534 V CA 0.710 62.971 62.300 -0.064 0.000 1.210 534 V CB -0.463 31.349 31.823 -0.018 0.000 0.864 534 V HN 0.271 nan 8.190 nan 0.000 0.477 535 L N 6.616 127.753 121.223 -0.143 0.000 2.415 535 L HA 0.572 4.912 4.340 0.000 0.000 0.268 535 L C -0.612 176.190 176.870 -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 42.662 42.059 -0.214 0.000 1.215 535 L HN 0.512 nan 8.230 nan 0.000 0.419 536 Y N -1.450 118.863 120.300 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 56.879 58.100 0.019 0.000 1.109 536 Y CB 0.749 39.217 38.460 0.014 0.000 1.201 536 Y HN 0.496 nan 8.280 nan 0.000 0.458 537 D N 1.582 122.078 120.400 0.160 0.000 2.341 537 D HA 0.342 4.982 4.640 0.000 0.000 0.235 537 D C -0.796 175.482 176.300 -0.036 0.000 1.265 537 D CA 0.462 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 -0.083 119.678 119.914 -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 3.952 124.121 120.500 -0.552 0.000 2.885 539 R HA 0.849 5.189 4.340 0.000 0.000 0.260 539 R C -1.219 174.923 176.300 -0.264 0.000 1.107 539 R CA -0.942 54.852 56.100 -0.510 0.000 0.978 539 R CB 2.481 32.639 30.300 -0.236 0.000 1.227 539 R HN 0.695 nan 8.270 nan 0.000 0.473 540 I N -0.085 120.385 120.570 -0.167 0.000 2.439 540 I HA 0.520 4.690 4.170 0.000 0.000 0.283 540 I C -0.999 175.002 176.117 -0.194 0.000 1.023 540 I CA -1.002 60.160 61.300 -0.230 0.000 1.100 540 I CB 1.770 39.482 38.000 -0.480 0.000 1.238 540 I HN 0.309 nan 8.210 nan 0.000 0.445 541 V N 4.194 124.010 119.914 -0.163 0.000 3.093 541 V HA 0.644 4.764 4.120 0.000 0.000 0.320 541 V C 0.527 176.551 176.094 -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 0.350 116.042 115.700 -0.013 0.000 2.568 542 S HA 0.784 5.254 4.470 0.000 0.000 0.302 542 S C -0.261 174.409 174.600 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 -0.364 114.272 114.554 0.138 0.000 2.889 543 T HA 0.506 4.857 4.350 0.000 0.000 0.278 543 T C -0.658 174.188 174.700 0.243 0.000 0.995 543 T CA -0.784 61.444 62.100 0.213 0.000 0.966 543 T CB 0.348 69.339 68.868 0.205 0.000 1.237 543 T HN 0.595 nan 8.240 nan 0.000 0.591 544 D N 0.989 121.484 120.400 0.159 0.000 2.382 544 D HA 0.219 4.859 4.640 0.000 0.000 0.245 544 D C 0.393 176.698 176.300 0.007 0.000 1.120 544 D CA -0.049 53.968 54.000 0.028 0.000 0.890 544 D CB 0.629 41.438 40.800 0.014 0.000 1.201 544 D HN 0.411 nan 8.370 nan 0.000 0.433 545 R N 1.851 122.224 120.500 -0.212 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 -0.124 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 1.120 121.554 120.400 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 -0.628 53.404 54.000 0.053 0.000 1.055 546 D CB 0.251 41.097 40.800 0.077 0.000 1.104 546 D HN 0.405 nan 8.370 nan 0.000 0.561 547 S N -1.118 114.601 115.700 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 0.871 nan 8.310 nan 0.000 0.493 548 K N 1.043 121.463 120.400 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 -2.284 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 -0.091 108.748 108.800 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 1.239 121.909 120.570 0.168 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 61.517 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 5.617 114.619 108.800 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 -0.710 174.288 174.900 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 0.203 120.665 120.400 0.103 0.000 2.345 552 K HA 0.399 4.719 4.320 0.000 0.000 0.255 552 K C -0.988 175.567 176.600 -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 5.578 125.466 119.914 -0.044 0.000 2.356 553 V HA 0.209 4.329 4.120 0.000 0.000 0.258 553 V C 0.568 176.555 176.094 -0.179 0.000 1.065 553 V CA -0.491 61.758 62.300 -0.085 0.000 0.935 553 V CB -0.385 31.456 31.823 0.030 0.000 1.061 553 V HN 0.625 nan 8.190 nan 0.000 0.484 554 I N 3.727 124.118 120.570 -0.298 0.000 2.707 554 I HA 0.704 4.874 4.170 0.000 0.000 0.309 554 I C -0.606 175.371 176.117 -0.234 0.000 1.001 554 I CA -0.770 60.336 61.300 -0.324 0.000 1.129 554 I CB 2.046 39.671 38.000 -0.625 0.000 1.308 554 I HN 0.483 nan 8.210 nan 0.000 0.466 555 I N 3.891 124.420 120.570 -0.069 0.000 2.436 555 I HA 0.556 4.726 4.170 0.000 0.000 0.289 555 I C 0.900 177.081 176.117 0.107 0.000 1.010 555 I CA -0.442 60.861 61.300 0.005 0.000 1.098 555 I CB 1.332 39.362 38.000 0.051 0.000 1.266 555 I HN 0.960 nan 8.210 nan 0.000 0.434 556 G N 7.257 116.029 108.800 -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 -0.562 44.351 45.100 -0.312 0.000 0.876 556 G HN 0.478 nan 8.290 nan 0.000 0.610 557 P HA 0.235 nan 4.420 nan 0.000 0.265 557 P C -0.525 176.249 177.300 -0.877 0.000 1.193 557 P CA 0.547 63.043 63.100 -1.007 0.000 0.765 557 P CB 0.279 31.554 31.700 -0.709 0.000 0.823 558 F N 0.745 120.565 119.950 -0.216 0.000 2.664 558 F HA 0.647 5.174 4.527 0.000 0.000 0.329 558 F C 0.390 176.127 175.800 -0.105 0.000 1.090 558 F CA -1.118 56.818 58.000 -0.107 0.000 0.978 558 F CB 1.292 40.301 39.000 0.015 0.000 1.378 558 F HN 0.103 nan 8.300 nan 0.000 0.495 559 A N 1.053 123.997 122.820 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 0.458 52.565 52.037 0.117 0.000 1.011 559 A CB -0.174 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 0.338 116.152 115.700 0.191 0.000 4.151 560 S HA -0.360 4.110 4.470 0.000 0.000 0.533 560 S C 2.038 176.725 174.600 0.145 0.000 1.753 560 S CA 3.227 61.529 58.200 0.169 0.000 4.124 560 S CB -1.699 61.570 63.200 0.115 0.000 0.941 560 S HN 1.863 nan 8.310 nan 0.000 0.454 561 G N 2.211 111.084 108.800 0.122 0.000 2.553 561 G HA2 -0.309 3.652 3.960 0.000 0.000 0.218 561 G HA3 -0.309 3.652 3.960 0.000 0.000 0.218 561 G C 0.741 175.699 174.900 0.096 0.000 1.195 561 G CA 1.806 46.966 45.100 0.100 0.000 0.779 561 G HN 0.998 nan 8.290 nan 0.000 0.577 562 D N -0.370 120.119 120.400 0.148 0.000 2.371 562 D HA 0.104 4.744 4.640 0.000 0.000 0.234 562 D C 0.436 176.756 176.300 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 40.928 40.800 0.320 0.000 0.891 562 D HN 0.211 nan 8.370 nan 0.000 0.531 563 V N 0.917 120.772 119.914 -0.100 0.000 2.444 563 V HA 0.373 4.493 4.120 0.000 0.000 0.294 563 V C 0.252 176.269 176.094 -0.128 0.000 1.022 563 V CA -1.044 61.066 62.300 -0.317 0.000 0.850 563 V CB 1.380 32.688 31.823 -0.858 0.000 0.992 563 V HN 0.241 nan 8.190 nan 0.000 0.426 564 T N 1.447 115.948 114.554 -0.089 0.000 2.794 564 T HA 0.600 4.950 4.350 0.000 0.000 0.296 564 T C -0.378 174.339 174.700 0.028 0.000 0.949 564 T CA -0.529 61.567 62.100 -0.007 0.000 1.101 564 T CB 0.730 69.599 68.868 0.001 0.000 0.905 564 T HN 0.729 nan 8.240 nan 0.000 0.516 565 E N 3.395 123.639 120.200 0.074 0.000 2.187 565 E HA 0.437 4.787 4.350 0.000 0.000 0.268 565 E C -0.214 176.428 176.600 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 1.949 120.688 118.700 0.066 0.000 2.405 566 N HA 0.134 4.874 4.740 0.000 0.000 0.285 566 N C -0.770 174.770 175.510 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 1.058 121.282 120.200 0.040 0.000 2.480 567 E HA -0.095 4.255 4.350 0.000 0.000 0.258 567 E C -0.120 176.505 176.600 0.042 0.000 0.984 567 E CA 0.588 57.011 56.400 0.038 0.000 0.930 567 E CB 0.059 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 3.700 122.428 118.700 0.047 0.000 2.432 568 N HA -0.194 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 0.323 53.405 53.050 0.053 0.000 3.341 568 N CB -1.422 37.095 38.487 0.050 0.000 1.487 568 N HN 0.445 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 -0.229 175.974 176.117 0.143 0.000 1.174 569 I CA 0.403 61.777 61.300 0.123 0.000 1.347 569 I CB 0.006 38.077 38.000 0.119 0.000 1.473 569 I HN 0.318 nan 8.210 nan 0.000 0.595 570 Q N 6.175 126.036 119.800 0.101 0.000 2.451 570 Q HA 0.505 4.845 4.340 0.000 0.000 0.281 570 Q C -2.479 173.452 176.000 -0.116 0.000 1.099 570 Q CA -1.655 54.169 55.803 0.036 0.000 0.806 570 Q CB 1.914 30.666 28.738 0.024 0.000 1.419 570 Q HN 0.180 nan 8.270 nan 0.000 0.427 571 P HA -0.147 nan 4.420 nan 0.000 0.263 571 P C -1.390 175.813 177.300 -0.162 0.000 1.168 571 P CA 0.328 63.133 63.100 -0.491 0.000 0.759 571 P CB 0.134 31.664 31.700 -0.283 0.000 0.782 572 Y N 2.514 122.696 120.300 -0.197 0.000 2.346 572 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 572 Y C 0.446 176.372 175.900 0.044 0.000 1.178 572 Y CA 0.501 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 4.370 118.544 114.554 -0.633 0.000 2.949 573 T HA 0.569 4.919 4.350 0.000 0.000 0.300 573 T C 0.052 174.390 174.700 -0.602 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 0.960 nan 8.240 nan 0.000 0.442 574 G N 2.925 111.563 108.800 -0.270 0.000 3.732 574 G HA2 0.116 4.076 3.960 0.000 0.000 0.165 574 G HA3 0.116 4.076 3.960 0.000 0.000 0.165 574 G C 0.566 175.424 174.900 -0.071 0.000 1.337 574 G CA 0.207 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 -0.188 4.552 4.740 0.000 0.000 0.250 575 N C -0.130 175.161 175.510 -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 37.954 38.487 -0.273 0.000 1.135 575 N HN 0.617 nan 8.380 nan 0.000 0.565 576 D N 0.120 120.437 120.400 -0.138 0.000 2.706 576 D HA 0.158 4.798 4.640 0.000 0.000 0.236 576 D C 0.326 176.689 176.300 0.106 0.000 1.231 576 D CA -0.129 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 -2.122 117.822 119.950 -0.011 0.000 2.923 577 F HA 0.505 5.032 4.527 0.000 0.000 0.323 577 F C -1.033 174.721 175.800 -0.077 0.000 1.189 577 F CA -1.490 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 2.024 120.879 118.700 0.258 0.000 2.437 578 N HA 0.266 5.006 4.740 0.000 0.000 0.259 578 N C -1.044 174.584 175.510 0.197 0.000 0.983 578 N CA -0.630 52.487 53.050 0.111 0.000 0.937 578 N CB 1.836 40.376 38.487 0.089 0.000 1.122 578 N HN 0.497 nan 8.380 nan 0.000 0.499 579 K N 1.080 121.505 120.400 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 0.163 0.000 1.021 579 K CA -0.622 55.744 56.287 0.132 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 -1.696 119.665 121.223 0.231 0.000 2.303 580 L HA 0.625 4.965 4.340 0.000 0.000 0.266 580 L C -0.234 176.676 176.870 0.067 0.000 1.011 580 L CA -1.387 53.520 54.840 0.112 0.000 0.818 580 L CB 0.160 42.266 42.059 0.078 0.000 1.326 580 L HN 0.653 nan 8.230 nan 0.000 0.435 581 A N 1.610 124.448 122.820 0.031 0.000 2.566 581 A HA 0.373 4.693 4.320 0.000 0.000 0.245 581 A C 0.074 177.661 177.584 0.004 0.000 1.056 581 A CA 0.407 52.453 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 -0.160 118.541 118.700 0.001 0.000 2.469 582 N HA 0.682 5.422 4.740 0.000 0.000 0.286 582 N C 0.220 175.723 175.510 -0.012 0.000 1.275 582 N CA -0.322 52.720 53.050 -0.014 0.000 0.790 582 N CB 2.186 40.660 38.487 -0.021 0.000 1.446 582 N HN 0.365 nan 8.380 nan 0.000 0.501 583 S N -1.303 114.387 115.700 -0.018 0.000 2.744 583 S HA 0.270 4.740 4.470 0.000 0.000 0.265 583 S C -0.832 173.757 174.600 -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 63.838 63.200 -0.006 0.000 1.150 583 S HN 0.478 nan 8.310 nan 0.000 0.646 584 D N 1.238 121.618 120.400 -0.034 0.000 2.326 584 D HA 0.408 5.048 4.640 0.000 0.000 0.248 584 D C 0.224 176.492 176.300 -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 0.997 109.769 108.800 -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 44.807 45.100 -0.036 0.000 1.934 585 G HN 0.147 nan 8.290 nan 0.000 0.563 586 R N 1.853 122.301 120.500 -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 1.776 31.888 30.300 -0.314 0.000 1.173 586 R HN 0.484 nan 8.270 nan 0.000 0.464 587 D N 1.703 122.103 120.400 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 0.459 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 0.293 0.000 1.037 588 K CA -0.554 55.864 56.287 0.218 0.000 0.980 588 K CB 0.854 33.509 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 0.064 176.030 175.900 0.110 0.000 1.224 589 Y CA -0.772 57.467 58.100 0.232 0.000 1.241 589 Y CB 0.866 39.337 38.460 0.019 0.000 1.235 589 Y HN 0.338 nan 8.280 nan 0.000 0.492 590 Y N -0.512 119.921 120.300 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 -1.569 56.605 58.100 0.124 0.000 1.080 590 Y CB 1.460 39.948 38.460 0.046 0.000 1.284 590 Y HN 0.154 nan 8.280 nan 0.000 0.485 591 V N 4.328 124.346 119.914 0.173 0.000 2.370 591 V HA 0.495 4.616 4.120 0.000 0.000 0.283 591 V C -0.005 176.132 176.094 0.073 0.000 1.023 591 V CA -0.653 61.675 62.300 0.047 0.000 0.857 591 V CB 0.481 32.349 31.823 0.074 0.000 0.985 591 V HN 0.628 nan 8.190 nan 0.000 0.443 592 I N 1.367 121.957 120.570 0.034 0.000 3.436 592 I HA 0.949 5.119 4.170 0.000 0.000 0.300 592 I C 1.135 177.324 176.117 0.120 0.000 1.131 592 I CA -0.687 60.659 61.300 0.077 0.000 1.001 592 I CB 1.306 39.338 38.000 0.052 0.000 1.305 592 I HN 0.729 nan 8.210 nan 0.000 0.494 593 G N 2.026 110.958 108.800 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 -1.650 174.999 176.600 0.081 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 0.542 nan 8.360 nan 0.000 0.431 595 I N 1.532 122.111 120.570 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 0.873 38.620 38.000 -0.422 0.000 1.386 595 I HN 0.554 nan 8.210 nan 0.000 0.476 596 N N 4.273 122.951 118.700 -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 0.291 38.805 38.487 0.044 0.000 1.210 596 N HN 0.487 nan 8.380 nan 0.000 0.512 597 Y N 3.085 123.428 120.300 0.071 0.000 2.081 597 Y HA -0.171 4.379 4.550 0.000 0.000 0.280 597 Y C -0.658 175.282 175.900 0.066 0.000 1.163 597 Y CA 1.759 59.904 58.100 0.074 0.000 1.135 597 Y CB -0.981 37.517 38.460 0.064 0.000 0.970 597 Y HN 0.602 nan 8.280 nan 0.000 0.498 598 P HA -0.071 nan 4.420 nan 0.000 0.217 598 P C 0.754 178.107 177.300 0.089 0.000 1.151 598 P CA 2.017 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 0.110 122.975 122.820 0.075 0.000 2.337 599 A HA 0.059 4.380 4.320 0.000 0.000 0.227 599 A C 0.105 177.715 177.584 0.043 0.000 1.259 599 A CA 0.014 52.080 52.037 0.048 0.000 0.870 599 A CB -1.370 17.651 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 -0.231 176.082 176.300 0.021 0.000 1.235 600 D CA 1.279 55.312 54.000 0.055 0.000 0.808 600 D CB -1.662 39.205 40.800 0.111 0.000 1.100 600 D HN 0.562 nan 8.370 nan 0.000 0.586 601 V N -0.247 119.668 119.914 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 61.100 62.300 -0.011 0.000 0.913 601 V CB 2.305 34.127 31.823 -0.001 0.000 1.005 601 V HN 0.320 nan 8.190 nan 0.000 0.428 602 I N 4.083 124.645 120.570 -0.014 0.000 2.468 602 I HA 0.472 4.642 4.170 0.000 0.000 0.284 602 I C -1.444 174.682 176.117 0.015 0.000 1.038 602 I CA -0.413 60.902 61.300 0.025 0.000 1.083 602 I CB 1.711 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 7.577 127.853 120.300 -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 -0.595 57.441 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 5.878 126.826 121.300 -0.586 0.000 3.137 604 W HA 0.581 5.241 4.660 0.000 0.000 0.324 604 W C -2.451 173.674 176.519 -0.657 0.000 1.253 604 W CA -1.226 55.885 57.345 -0.390 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 3.086 121.773 118.700 -0.020 0.000 2.629 605 N HA 0.141 4.881 4.740 0.000 0.000 0.277 605 N C 0.433 175.851 175.510 -0.154 0.000 1.188 605 N CA -0.409 52.549 53.050 -0.154 0.000 0.835 605 N CB 1.203 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 1.943 122.232 120.570 -0.467 0.000 2.381 606 I HA -0.259 3.911 4.170 0.000 0.000 0.255 606 I C 2.338 178.277 176.117 -0.297 0.000 1.140 606 I CA 1.256 62.223 61.300 -0.556 0.000 1.404 606 I CB -1.563 35.764 38.000 -1.122 0.000 1.075 606 I HN 0.600 nan 8.210 nan 0.000 0.433 607 A N 0.943 123.640 122.820 -0.205 0.000 1.986 607 A HA -0.240 4.080 4.320 0.000 0.000 0.220 607 A C 2.154 179.783 177.584 0.075 0.000 1.171 607 A CA 1.534 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 -0.416 120.009 120.400 0.043 0.000 2.589 608 K HA -0.061 4.259 4.320 0.000 0.000 0.195 608 K C 0.808 177.436 176.600 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 32.059 32.500 0.078 0.000 0.781 608 K HN 0.897 nan 8.250 nan 0.000 0.486 609 I N -3.873 116.710 120.570 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 2.751 121.476 118.700 0.041 0.000 2.708 610 N HA -0.131 4.609 4.740 0.000 0.000 0.255 610 N C -0.934 174.623 175.510 0.078 0.000 1.046 610 N CA 0.779 53.864 53.050 0.058 0.000 0.715 610 N CB -1.272 37.229 38.487 0.022 0.000 0.895 610 N HN 0.583 nan 8.380 nan 0.000 0.545 611 L N 0.743 122.077 121.223 0.184 0.000 2.471 611 L HA 0.243 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 -1.627 113.100 114.554 0.290 0.000 2.900 612 T HA 0.045 4.396 4.350 0.000 0.000 0.307 612 T C 1.386 176.236 174.700 0.250 0.000 1.065 612 T CA -0.427 61.768 62.100 0.159 0.000 1.105 612 T CB 1.551 70.447 68.868 0.047 0.000 0.979 612 T HN 0.470 nan 8.240 nan 0.000 0.544 613 S N 1.305 116.932 115.700 -0.122 0.000 2.389 613 S HA -0.211 4.259 4.470 0.000 0.000 0.231 613 S C 2.027 176.841 174.600 0.357 0.000 1.052 613 S CA 1.823 60.113 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 1.092 121.375 120.200 0.137 0.000 2.197 614 E HA -0.185 4.166 4.350 0.000 0.000 0.205 614 E C 1.918 178.555 176.600 0.060 0.000 1.029 614 E CA 1.164 57.612 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 0.004 4.324 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 0.420 56.574 56.287 -0.222 0.000 0.962 615 K CB 0.075 32.410 32.500 -0.276 0.000 0.759 615 K HN 0.155 nan 8.250 nan 0.000 0.469 616 F N 1.275 121.341 119.950 0.194 0.000 2.444 616 F HA 0.228 4.755 4.527 0.000 0.000 0.342 616 F C 0.527 176.286 175.800 -0.069 0.000 1.121 616 F CA -0.968 57.090 58.000 0.097 0.000 0.997 616 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 0.454 617 E N 3.703 123.944 120.200 0.069 0.000 2.261 617 E HA 0.330 4.680 4.350 0.000 0.000 0.308 617 E C -0.462 176.101 176.600 -0.061 0.000 1.400 617 E CA -0.160 56.237 56.400 -0.006 0.000 1.542 617 E CB 0.235 29.926 29.700 -0.016 0.000 1.369 617 E HN 0.495 nan 8.360 nan 0.000 0.493 618 V N -2.503 117.286 119.914 -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 -0.318 0.000 1.421 618 V CA -0.923 61.216 62.300 -0.269 0.000 1.065 618 V CB 2.414 34.030 31.823 -0.346 0.000 1.097 618 V HN 0.146 nan 8.190 nan 0.000 0.460 619 Q N -0.508 119.205 119.800 -0.145 0.000 2.046 619 Q HA 0.300 4.640 4.340 0.000 0.000 0.226 619 Q C 0.121 176.219 176.000 0.164 0.000 0.755 619 Q CA 0.880 56.745 55.803 0.103 0.000 0.924 619 Q CB 1.475 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 0.661 115.238 114.554 0.039 0.000 2.909 620 T HA 0.744 5.094 4.350 0.000 0.000 0.299 620 T C -0.658 174.073 174.700 0.052 0.000 1.073 620 T CA -0.528 61.613 62.100 0.067 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 0.847 5.017 4.170 0.000 0.000 0.314 621 I C -1.596 174.586 176.117 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 1.561 121.815 120.200 0.089 0.000 2.246 622 E HA 0.559 4.909 4.350 0.000 0.000 0.266 622 E C -1.704 174.777 176.600 -0.199 0.000 0.880 622 E CA -0.603 55.751 56.400 -0.077 0.000 0.762 622 E CB 2.929 32.547 29.700 -0.137 0.000 1.180 622 E HN 0.392 nan 8.360 nan 0.000 0.416 623 L N 3.694 124.801 121.223 -0.194 0.000 2.296 623 L HA 0.455 4.795 4.340 0.000 0.000 0.286 623 L C -1.526 175.260 176.870 -0.140 0.000 1.023 623 L CA -0.320 54.497 54.840 -0.038 0.000 0.812 623 L CB 0.182 42.331 42.059 0.149 0.000 1.223 623 L HN 0.513 nan 8.230 nan 0.000 0.421 624 Y N 1.793 122.197 120.300 0.174 0.000 2.596 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.326 624 Y C 0.282 176.205 175.900 0.039 0.000 1.167 624 Y CA -0.531 57.622 58.100 0.088 0.000 1.246 624 Y CB 2.018 40.499 38.460 0.034 0.000 1.347 624 Y HN 0.603 nan 8.280 nan 0.000 0.515 625 S N -0.949 114.802 115.700 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 -1.268 56.898 58.200 -0.055 0.000 0.844 625 S CB 0.493 63.543 63.200 -0.249 0.000 1.043 625 S HN 0.501 nan 8.310 nan 0.000 0.457 626 D N 3.253 123.628 120.400 -0.042 0.000 2.312 626 D HA 0.522 5.162 4.640 0.000 0.000 0.252 626 D C -2.294 173.979 176.300 -0.046 0.000 1.150 626 D CA -0.661 53.322 54.000 -0.029 0.000 0.870 626 D CB 0.644 41.448 40.800 0.007 0.000 1.153 626 D HN 0.246 nan 8.370 nan 0.000 0.457 627 P HA 0.025 nan 4.420 nan 0.000 0.271 627 P C 0.585 177.897 177.300 0.019 0.000 1.233 627 P CA -0.216 62.872 63.100 -0.019 0.000 0.789 627 P CB 0.676 32.376 31.700 -0.001 0.000 0.951 628 T N -1.368 113.212 114.554 0.043 0.000 2.894 628 T HA 0.021 4.371 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 1.266 63.396 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 0.807 121.241 120.400 0.057 0.000 2.569 629 D HA 0.340 4.980 4.640 0.000 0.000 0.266 629 D C -0.246 176.075 176.300 0.034 0.000 1.164 629 D CA -0.546 53.484 54.000 0.051 0.000 1.071 629 D CB 0.650 41.497 40.800 0.078 0.000 1.183 629 D HN -0.100 nan 8.370 nan 0.000 0.613 630 D N -0.595 119.816 120.400 0.019 0.000 2.462 630 D HA 0.182 4.822 4.640 0.000 0.000 0.221 630 D C -0.714 175.565 176.300 -0.035 0.000 1.173 630 D CA 0.147 54.155 54.000 0.014 0.000 0.831 630 D CB 0.764 41.565 40.800 0.001 0.000 1.001 630 D HN -0.066 nan 8.370 nan 0.000 0.499 631 V N 2.361 122.229 119.914 -0.077 0.000 2.409 631 V HA 0.417 4.537 4.120 0.000 0.000 0.290 631 V C 0.011 175.831 176.094 -0.456 0.000 1.017 631 V CA -1.039 61.118 62.300 -0.239 0.000 0.841 631 V CB 1.799 33.483 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 -1.327 174.486 176.117 -0.507 0.000 1.025 632 I CA -0.412 60.662 61.300 -0.377 0.000 1.086 632 I CB 2.104 40.077 38.000 -0.045 0.000 1.268 632 I HN 0.369 nan 8.210 nan 0.000 0.440 633 F N 1.878 121.864 119.950 0.061 0.000 2.561 633 F HA 0.724 5.251 4.527 0.000 0.000 0.321 633 F C 0.421 176.232 175.800 0.017 0.000 1.065 633 F CA -0.571 57.451 58.000 0.036 0.000 0.934 633 F CB 2.400 41.418 39.000 0.030 0.000 1.215 633 F HN 0.653 nan 8.300 nan 0.000 0.471 634 T N -0.920 113.758 114.554 0.206 0.000 2.942 634 T HA 0.842 5.192 4.350 0.000 0.000 0.289 634 T C -0.472 174.274 174.700 0.077 0.000 1.044 634 T CA -0.809 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 -1.035 119.473 120.500 0.013 0.000 3.380 635 R HA 0.286 4.626 4.340 0.000 0.000 0.260 635 R C -1.289 174.959 176.300 -0.087 0.000 1.074 635 R CA -0.807 55.281 56.100 -0.019 0.000 0.924 635 R CB 0.619 30.893 30.300 -0.043 0.000 1.514 635 R HN 0.636 nan 8.270 nan 0.000 0.417 636 D N 0.904 121.194 120.400 -0.184 0.000 2.433 636 D HA 0.116 4.756 4.640 0.000 0.000 0.274 636 D C 0.733 176.581 176.300 -0.754 0.000 1.344 636 D CA 2.011 55.767 54.000 -0.406 0.000 0.989 636 D CB 0.262 40.812 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 0.507 nan 8.290 nan 0.000 0.537 638 S N -0.398 115.222 115.700 -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 -0.271 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 -0.330 0.000 2.464 639 L HA 0.610 4.950 4.340 0.000 0.000 0.266 639 L C -1.369 175.373 176.870 -0.213 0.000 0.965 639 L CA -0.317 54.270 54.840 -0.421 0.000 0.833 639 L CB 1.411 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 4.794 125.278 120.570 -0.144 0.000 2.385 640 I HA 0.632 4.802 4.170 0.000 0.000 0.294 640 I C -0.705 175.438 176.117 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 7.498 127.453 119.914 0.068 0.000 2.969 641 V HA 0.393 4.513 4.120 0.000 0.000 0.304 641 V C -1.841 174.257 176.094 0.007 0.000 1.192 641 V CA -0.589 61.772 62.300 0.101 0.000 0.962 641 V CB 2.164 33.961 31.823 -0.043 0.000 1.045 641 V HN 0.511 nan 8.190 nan 0.000 0.428 642 F N 5.480 125.142 119.950 -0.481 0.000 2.308 642 F HA 0.623 5.150 4.527 0.000 0.000 0.370 642 F C 0.372 175.967 175.800 -0.340 0.000 1.100 642 F CA -0.065 57.484 58.000 -0.751 0.000 1.108 642 F CB 0.969 38.905 39.000 -1.774 0.000 1.293 642 F HN 0.493 nan 8.300 nan 0.000 0.478 643 E N 5.119 125.010 120.200 -0.515 0.000 3.167 643 E HA 0.040 4.390 4.350 0.000 0.000 0.212 643 E C 0.131 176.389 176.600 -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 0.837 nan 8.360 nan 0.000 0.422 644 N N 1.283 119.464 118.700 -0.864 0.000 2.354 644 N HA -0.139 4.601 4.740 0.000 0.000 0.179 644 N C 1.015 176.287 175.510 -0.395 0.000 1.021 644 N CA 1.049 53.639 53.050 -0.766 0.000 0.887 644 N CB 0.404 38.377 38.487 -0.857 0.000 0.974 644 N HN 0.140 nan 8.380 nan 0.000 0.437 645 D N -0.173 120.053 120.400 -0.290 0.000 2.371 645 D HA -0.113 4.527 4.640 0.000 0.000 0.234 645 D C 1.244 177.432 176.300 -0.188 0.000 1.049 645 D CA 0.384 54.270 54.000 -0.190 0.000 0.907 645 D CB -0.003 40.721 40.800 -0.127 0.000 0.891 645 D HN 0.423 nan 8.370 nan 0.000 0.531 646 L N -1.664 119.414 121.223 -0.242 0.000 3.227 646 L HA 0.319 4.659 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 0.640 120.918 120.500 -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 -1.851 53.937 56.100 -0.519 0.000 1.673 647 R CB 0.269 30.207 30.300 -0.605 0.000 1.258 647 R HN 0.004 nan 8.270 nan 0.000 0.650 648 P HA -0.055 nan 4.420 nan 0.000 0.231 648 P C 0.265 177.445 177.300 -0.200 0.000 1.168 648 P CA 0.573 63.526 63.100 -0.245 0.000 0.779 648 P CB 0.274 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 0.873 176.849 176.000 -0.041 0.000 0.978 649 Q CA 1.136 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 0.141 120.404 120.300 -0.062 0.000 2.555 650 Y HA 0.388 4.938 4.550 0.000 0.000 0.259 650 Y C 0.278 176.203 175.900 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 1.178 122.498 121.223 0.162 0.000 2.431 651 L HA 0.505 4.845 4.340 0.000 0.000 0.266 651 L C -0.793 176.131 176.870 0.090 0.000 0.978 651 L CA -0.468 54.467 54.840 0.159 0.000 0.822 651 L CB 2.479 44.667 42.059 0.215 0.000 1.310 651 L HN 0.010 nan 8.230 nan 0.000 0.409 652 T N 2.642 117.245 114.554 0.081 0.000 2.916 652 T HA 0.636 4.986 4.350 0.000 0.000 0.298 652 T C -0.761 173.969 174.700 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 70.366 68.868 0.034 0.000 1.045 652 T HN 0.385 nan 8.240 nan 0.000 0.454 653 I N 3.165 123.756 120.570 0.035 0.000 2.389 653 I HA 0.381 4.551 4.170 0.000 0.000 0.288 653 I C -0.858 175.274 176.117 0.024 0.000 0.999 653 I CA -0.914 60.405 61.300 0.031 0.000 1.129 653 I CB 1.680 39.692 38.000 0.021 0.000 1.288 653 I HN 0.653 nan 8.210 nan 0.000 0.444 654 D N 7.513 127.930 120.400 0.028 0.000 2.303 654 D HA 0.507 5.147 4.640 0.000 0.000 0.236 654 D C -0.403 175.929 176.300 0.054 0.000 1.068 654 D CA -0.377 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 1.178 122.449 121.223 0.079 0.000 2.375 655 L HA 0.411 4.751 4.340 0.000 0.000 0.268 655 L C 0.511 177.497 176.870 0.193 0.000 1.058 655 L CA -0.372 54.567 54.840 0.165 0.000 0.803 655 L CB 0.853 43.020 42.059 0.181 0.000 1.212 655 L HN 0.323 nan 8.230 nan 0.000 0.451 656 E N 1.871 122.226 120.200 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 -1.830 54.648 56.400 0.130 0.000 0.801 656 E CB 1.819 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 -0.940 176.175 177.300 -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 -0.333 0.000 0.920 658 I N 1.785 122.157 120.570 -0.331 0.000 2.603 658 I HA 0.421 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 1.603 39.546 38.000 -0.095 0.000 1.279 658 I HN 0.279 nan 8.210 nan 0.000 0.437 659 S N 2.287 117.954 115.700 -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 0.697 120.493 119.800 -0.007 0.000 3.335 660 Q HA 0.374 4.714 4.340 0.000 0.000 0.185 660 Q C -0.889 175.115 176.000 0.007 0.000 0.811 660 Q CA 0.060 55.862 55.803 -0.003 0.000 1.205 660 Q CB 1.219 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 -0.152 121.082 121.223 0.019 0.000 5.628 661 L HA 0.082 4.422 4.340 0.000 0.000 0.576 661 L C 0.337 177.241 176.870 0.056 0.000 0.620 661 L CA 0.749 55.605 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 1.817 122.051 120.200 0.056 0.000 2.307 662 E HA -0.209 4.141 4.350 0.000 0.000 0.201 662 E C -0.651 176.055 176.600 0.177 0.000 1.379 662 E CA 0.929 57.375 56.400 0.076 0.000 1.078 662 E CB -0.474 29.277 29.700 0.085 0.000 1.080 662 E HN 0.518 nan 8.360 nan 0.000 0.716 663 H N -0.799 118.303 119.070 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 -0.074 56.031 56.048 0.094 0.000 1.637 663 H CB -0.053 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 3.388 122.564 119.070 0.178 0.000 2.924 664 H HA 0.445 5.002 4.556 0.000 0.000 0.229 664 H C -0.254 175.234 175.328 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 0.000 119.136 119.070 0.111 0.000 2.539 665 H HA 0.000 4.556 4.556 0.000 0.000 0.296 665 H CA 0.000 56.054 56.048 0.010 0.000 1.023 665 H CB 0.000 29.621 29.762 -0.235 0.000 1.292 665 H HN 0.000 nan 8.280 nan 0.000 0.496