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 1snu_1_A DATA FIRST_RESID 357 DATA SEQUENCE VIDPSELTFV QEIGSGQFGL VHLGYWLNKD KVAIKTIREG AMSEEDFIEE DATA SEQUENCE AEVMMKLSHP KLVQLYGVCL EQAPICLVFE FMEHGCLSDY LRTQRGLFAA DATA SEQUENCE ETLLGMCLDV CEGMAYLEEA CVIHRDLAAR NCLVGENQVI KVSDFGXXXX DATA SEQUENCE XXXXXXXXXX XXXXPVKWAS PEVFSFSRYS SKSDVWSFGV LMWEVFSEGK DATA SEQUENCE IPYENRSNSE VVEDISTGFR LYKPRLASTH VYQIMNHCWK ERPEDRPAFS DATA SEQUENCE RLLRQLAEIA ESG 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 357 V HA 0.000 nan 4.120 nan 0.000 0.244 357 V C 0.000 176.057 176.094 -0.062 0.000 1.182 357 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 357 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 358 I N 1.967 122.516 120.570 -0.035 0.000 2.754 358 I HA 0.369 4.514 4.170 -0.041 0.000 0.285 358 I C 0.405 176.510 176.117 -0.020 0.000 1.166 358 I CA 0.589 61.871 61.300 -0.030 0.000 1.417 358 I CB 0.708 38.706 38.000 -0.004 0.000 1.382 358 I HN 0.445 nan 8.210 nan 0.000 0.588 359 D N 6.657 127.036 120.400 -0.035 0.000 2.391 359 D HA 0.419 5.035 4.640 -0.041 0.000 0.245 359 D C -2.385 173.940 176.300 0.043 0.000 1.069 359 D CA -1.124 52.868 54.000 -0.014 0.000 0.831 359 D CB 2.774 43.491 40.800 -0.139 0.000 1.204 359 D HN 0.263 nan 8.370 nan 0.000 0.503 360 P HA 0.088 nan 4.420 nan 0.000 0.281 360 P C -0.093 177.269 177.300 0.103 0.000 1.281 360 P CA -0.568 62.581 63.100 0.081 0.000 0.811 360 P CB 0.766 32.514 31.700 0.080 0.000 1.154 361 S N 0.125 115.880 115.700 0.093 0.000 3.106 361 S HA -0.035 4.410 4.470 -0.041 0.000 0.304 361 S C 0.537 175.211 174.600 0.123 0.000 1.118 361 S CA 0.117 58.388 58.200 0.118 0.000 1.403 361 S CB -1.482 61.781 63.200 0.105 0.000 1.555 361 S HN 0.252 nan 8.310 nan 0.000 0.584 362 E N 3.132 123.433 120.200 0.169 0.000 2.548 362 E HA 0.209 4.535 4.350 -0.041 0.000 0.206 362 E C -0.416 176.305 176.600 0.202 0.000 1.005 362 E CA -0.113 56.395 56.400 0.180 0.000 0.951 362 E CB 0.454 30.321 29.700 0.278 0.000 1.035 362 E HN 0.541 nan 8.360 nan 0.000 0.470 363 L N 0.580 121.889 121.223 0.144 0.000 2.334 363 L HA 0.418 4.734 4.340 -0.041 0.000 0.275 363 L C 0.217 177.082 176.870 -0.007 0.000 1.036 363 L CA -0.583 54.269 54.840 0.020 0.000 0.807 363 L CB 1.645 43.612 42.059 -0.153 0.000 1.231 363 L HN -0.186 nan 8.230 nan 0.000 0.438 364 T N 1.805 116.319 114.554 -0.066 0.000 2.786 364 T HA 0.473 4.799 4.350 -0.041 0.000 0.283 364 T C -0.600 174.049 174.700 -0.085 0.000 0.992 364 T CA -0.247 61.861 62.100 0.013 0.000 0.954 364 T CB 0.345 69.238 68.868 0.043 0.000 0.934 364 T HN 0.107 nan 8.240 nan 0.000 0.440 365 F N 3.491 123.465 119.950 0.040 0.000 2.390 365 F HA 0.268 4.770 4.527 -0.043 0.000 0.361 365 F C 1.287 177.141 175.800 0.090 0.000 1.124 365 F CA -0.427 57.597 58.000 0.041 0.000 1.149 365 F CB 0.692 39.651 39.000 -0.068 0.000 1.160 365 F HN 0.359 nan 8.300 nan 0.000 0.501 366 V N 1.544 121.588 119.914 0.216 0.000 2.326 366 V HA 0.036 4.132 4.120 -0.041 0.000 0.237 366 V C 0.596 176.807 176.094 0.195 0.000 1.044 366 V CA 0.773 63.178 62.300 0.175 0.000 1.035 366 V CB -0.260 31.645 31.823 0.137 0.000 0.675 366 V HN 0.518 nan 8.190 nan 0.000 0.470 367 Q N -0.762 119.158 119.800 0.200 0.000 2.544 367 Q HA 0.484 4.800 4.340 -0.041 0.000 0.291 367 Q C -1.061 175.018 176.000 0.130 0.000 1.068 367 Q CA -0.513 55.387 55.803 0.161 0.000 0.785 367 Q CB 2.260 31.057 28.738 0.097 0.000 1.481 367 Q HN 0.437 nan 8.270 nan 0.000 0.430 368 E N 1.600 121.797 120.200 -0.005 0.000 2.174 368 E HA 0.325 4.650 4.350 -0.041 0.000 0.282 368 E C 0.106 176.665 176.600 -0.070 0.000 0.992 368 E CA -0.139 56.127 56.400 -0.223 0.000 0.803 368 E CB 0.668 30.246 29.700 -0.202 0.000 1.090 368 E HN 0.529 nan 8.360 nan 0.000 0.396 369 I N 0.493 121.033 120.570 -0.050 0.000 3.817 369 I HA 0.535 4.681 4.170 -0.041 0.000 0.325 369 I C 0.077 176.210 176.117 0.027 0.000 1.550 369 I CA -0.462 60.858 61.300 0.035 0.000 1.100 369 I CB 0.862 38.935 38.000 0.122 0.000 1.216 369 I HN 0.471 nan 8.210 nan 0.000 0.481 370 G N 0.759 109.556 108.800 -0.004 0.000 2.158 370 G HA2 0.298 4.234 3.960 -0.041 0.000 0.238 370 G HA3 0.298 4.234 3.960 -0.041 0.000 0.238 370 G C -0.978 173.930 174.900 0.013 0.000 1.723 370 G CA -0.125 44.983 45.100 0.012 0.000 0.911 370 G HN 0.267 nan 8.290 nan 0.000 0.741 371 S N -0.087 115.626 115.700 0.021 0.000 2.788 371 S HA 1.045 5.491 4.470 -0.041 0.000 0.291 371 S C 0.514 175.144 174.600 0.049 0.000 1.061 371 S CA -0.247 57.975 58.200 0.037 0.000 0.923 371 S CB 1.598 64.816 63.200 0.029 0.000 1.339 371 S HN 2.615 nan 8.310 nan 0.000 0.591 372 G N -0.028 108.808 108.800 0.060 0.000 2.375 372 G HA2 0.113 4.049 3.960 -0.041 0.000 0.663 372 G HA3 0.113 4.049 3.960 -0.041 0.000 0.663 372 G C -1.584 173.379 174.900 0.105 0.000 1.391 372 G CA -1.023 44.116 45.100 0.066 0.000 0.949 372 G HN 0.633 nan 8.290 nan 0.000 0.646 373 Q N -0.216 119.656 119.800 0.119 0.000 2.296 373 Q HA 0.622 4.937 4.340 -0.041 0.000 0.263 373 Q C -0.387 175.834 176.000 0.368 0.000 1.026 373 Q CA -0.163 55.744 55.803 0.173 0.000 0.912 373 Q CB 0.052 28.875 28.738 0.141 0.000 1.198 373 Q HN 0.860 nan 8.270 nan 0.000 0.407 374 F N 1.087 121.048 119.950 0.019 0.000 1.714 374 F HA 0.112 4.613 4.527 -0.043 0.000 0.210 374 F C -0.069 175.750 175.800 0.031 0.000 1.035 374 F CA 0.713 58.727 58.000 0.023 0.000 2.530 374 F CB -0.478 38.539 39.000 0.030 0.000 3.503 374 F HN 0.774 nan 8.300 nan 0.000 0.252 375 G N 1.070 109.948 108.800 0.130 0.000 2.555 375 G HA2 0.102 4.038 3.960 -0.041 0.000 0.686 375 G HA3 0.102 4.038 3.960 -0.041 0.000 0.686 375 G C -1.197 173.778 174.900 0.124 0.000 1.275 375 G CA -0.665 44.495 45.100 0.101 0.000 0.871 375 G HN 0.336 nan 8.290 nan 0.000 0.603 376 L N -0.737 120.570 121.223 0.140 0.000 2.332 376 L HA 0.817 5.133 4.340 -0.041 0.000 0.269 376 L C 0.323 177.303 176.870 0.183 0.000 1.016 376 L CA -1.335 53.576 54.840 0.117 0.000 0.809 376 L CB 1.826 43.953 42.059 0.114 0.000 1.280 376 L HN 0.472 nan 8.230 nan 0.000 0.447 377 V N 0.105 120.073 119.914 0.089 0.000 2.487 377 V HA 0.428 4.524 4.120 -0.041 0.000 0.298 377 V C -0.456 175.695 176.094 0.095 0.000 1.028 377 V CA -0.613 61.792 62.300 0.177 0.000 0.860 377 V CB 1.562 33.461 31.823 0.127 0.000 0.991 377 V HN 0.606 nan 8.190 nan 0.000 0.427 378 H N 3.390 122.596 119.070 0.227 0.000 2.573 378 H HA 0.530 5.061 4.556 -0.041 0.000 0.351 378 H C -0.690 174.715 175.328 0.129 0.000 1.163 378 H CA -0.792 55.389 56.048 0.223 0.000 1.205 378 H CB 2.834 32.844 29.762 0.414 0.000 1.605 378 H HN 0.520 nan 8.280 nan 0.000 0.525 379 L N 1.285 122.624 121.223 0.192 0.000 2.326 379 L HA 0.542 4.858 4.340 -0.041 0.000 0.278 379 L C 0.191 177.027 176.870 -0.057 0.000 1.092 379 L CA 0.399 55.239 54.840 -0.000 0.000 0.810 379 L CB 0.844 42.856 42.059 -0.078 0.000 1.153 379 L HN 0.822 nan 8.230 nan 0.000 0.439 380 G N 2.659 111.325 108.800 -0.224 0.000 2.682 380 G HA2 0.517 4.452 3.960 -0.041 0.000 0.303 380 G HA3 0.517 4.452 3.960 -0.041 0.000 0.303 380 G C -2.179 172.527 174.900 -0.323 0.000 1.341 380 G CA -0.470 44.510 45.100 -0.200 0.000 0.784 380 G HN 0.453 nan 8.290 nan 0.000 0.497 381 Y N -1.332 118.865 120.300 -0.173 0.000 2.504 381 Y HA 0.549 5.075 4.550 -0.040 0.000 0.344 381 Y C -1.315 174.560 175.900 -0.042 0.000 1.023 381 Y CA -0.714 57.321 58.100 -0.109 0.000 1.020 381 Y CB 2.599 40.996 38.460 -0.105 0.000 1.282 381 Y HN 0.678 nan 8.280 nan 0.000 0.454 382 W N 6.146 127.371 121.300 -0.125 0.000 2.318 382 W HA 0.578 5.218 4.660 -0.033 0.000 0.315 382 W C -0.450 176.008 176.519 -0.101 0.000 1.033 382 W CA -1.540 55.706 57.345 -0.166 0.000 1.275 382 W CB 0.398 29.668 29.460 -0.316 0.000 1.250 382 W HN 0.625 nan 8.180 nan 0.000 0.421 383 L N 5.140 126.146 121.223 -0.362 0.000 4.625 383 L HA -0.540 3.776 4.340 -0.041 0.000 0.428 383 L C 1.524 178.257 176.870 -0.228 0.000 1.129 383 L CA 0.965 55.549 54.840 -0.426 0.000 0.978 383 L CB -1.924 39.653 42.059 -0.803 0.000 2.043 383 L HN 0.782 nan 8.230 nan 0.000 0.847 384 N N -0.851 117.797 118.700 -0.086 0.000 1.710 384 N HA -0.245 4.471 4.740 -0.041 0.000 0.213 384 N C 1.346 176.892 175.510 0.059 0.000 1.023 384 N CA 2.258 55.290 53.050 -0.030 0.000 4.075 384 N CB -0.786 37.629 38.487 -0.121 0.000 0.686 384 N HN 0.328 nan 8.380 nan 0.000 0.276 385 K N 1.776 122.144 120.400 -0.054 0.000 2.444 385 K HA -0.083 4.213 4.320 -0.041 0.000 0.200 385 K C -0.725 175.901 176.600 0.044 0.000 1.045 385 K CA 1.274 57.546 56.287 -0.026 0.000 0.934 385 K CB -0.385 32.051 32.500 -0.107 0.000 0.756 385 K HN 0.519 nan 8.250 nan 0.000 0.477 386 D N 0.441 120.881 120.400 0.067 0.000 2.602 386 D HA 0.042 4.657 4.640 -0.041 0.000 0.245 386 D C -0.819 175.396 176.300 -0.141 0.000 1.325 386 D CA -0.393 53.618 54.000 0.018 0.000 0.952 386 D CB 1.309 42.068 40.800 -0.068 0.000 1.317 386 D HN -0.130 nan 8.370 nan 0.000 0.577 387 K N 2.522 122.751 120.400 -0.286 0.000 2.278 387 K HA 0.261 4.557 4.320 -0.041 0.000 0.289 387 K C 0.096 176.503 176.600 -0.322 0.000 1.080 387 K CA -0.360 55.448 56.287 -0.798 0.000 0.934 387 K CB 0.283 32.360 32.500 -0.706 0.000 1.093 387 K HN 0.312 nan 8.250 nan 0.000 0.459 388 V N 0.595 120.317 119.914 -0.321 0.000 3.193 388 V HA 0.856 4.951 4.120 -0.041 0.000 0.320 388 V C -0.409 175.722 176.094 0.062 0.000 1.112 388 V CA -1.070 61.212 62.300 -0.030 0.000 1.026 388 V CB 1.531 33.283 31.823 -0.119 0.000 1.128 388 V HN 0.667 nan 8.190 nan 0.000 0.452 389 A N 2.144 125.112 122.820 0.246 0.000 2.311 389 A HA 0.831 5.127 4.320 -0.041 0.000 0.306 389 A C -0.583 177.184 177.584 0.304 0.000 1.189 389 A CA -0.613 51.611 52.037 0.312 0.000 0.791 389 A CB 0.387 19.601 19.000 0.357 0.000 1.172 389 A HN 0.815 nan 8.150 nan 0.000 0.481 390 I N 1.989 122.695 120.570 0.228 0.000 2.339 390 I HA 0.349 4.495 4.170 -0.041 0.000 0.290 390 I C 0.093 176.422 176.117 0.352 0.000 0.994 390 I CA -0.578 60.861 61.300 0.231 0.000 1.191 390 I CB 1.705 39.721 38.000 0.026 0.000 1.343 390 I HN 0.680 nan 8.210 nan 0.000 0.458 391 K N 6.072 126.691 120.400 0.365 0.000 2.281 391 K HA 0.373 4.668 4.320 -0.041 0.000 0.272 391 K C 0.091 176.837 176.600 0.243 0.000 1.048 391 K CA -0.402 56.086 56.287 0.335 0.000 0.898 391 K CB 0.984 33.726 32.500 0.404 0.000 1.128 391 K HN 0.772 nan 8.250 nan 0.000 0.460 392 T N 1.499 116.187 114.554 0.223 0.000 2.824 392 T HA 0.280 4.606 4.350 -0.041 0.000 0.277 392 T C 1.191 175.905 174.700 0.023 0.000 0.975 392 T CA -0.919 61.239 62.100 0.096 0.000 0.966 392 T CB 0.640 69.563 68.868 0.091 0.000 1.054 392 T HN 0.299 nan 8.240 nan 0.000 0.533 393 I N 0.101 120.615 120.570 -0.093 0.000 3.700 393 I HA 0.410 4.556 4.170 -0.041 0.000 0.232 393 I C 2.008 178.055 176.117 -0.117 0.000 1.033 393 I CA 0.500 61.703 61.300 -0.162 0.000 1.525 393 I CB -0.697 37.116 38.000 -0.311 0.000 1.411 393 I HN 0.785 nan 8.210 nan 0.000 0.458 394 R N -0.986 119.439 120.500 -0.125 0.000 4.662 394 R HA 0.036 4.352 4.340 -0.041 0.000 0.086 394 R C 0.646 176.889 176.300 -0.096 0.000 0.654 394 R CA 0.294 56.345 56.100 -0.083 0.000 1.052 394 R CB 0.257 30.517 30.300 -0.067 0.000 1.142 394 R HN 0.151 nan 8.270 nan 0.000 0.370 395 E N -1.578 118.566 120.200 -0.093 0.000 3.151 395 E HA 0.218 4.544 4.350 -0.041 0.000 0.246 395 E C 0.598 177.148 176.600 -0.084 0.000 1.150 395 E CA 0.683 57.033 56.400 -0.083 0.000 1.806 395 E CB 1.205 30.872 29.700 -0.055 0.000 2.295 395 E HN 0.453 nan 8.360 nan 0.000 1.000 396 G N 0.039 108.797 108.800 -0.070 0.000 3.863 396 G HA2 0.400 4.335 3.960 -0.041 0.000 0.290 396 G HA3 0.400 4.335 3.960 -0.041 0.000 0.290 396 G C 0.734 175.591 174.900 -0.071 0.000 1.018 396 G CA 0.499 45.563 45.100 -0.060 0.000 0.824 396 G HN 0.232 nan 8.290 nan 0.000 0.507 397 A N 0.036 122.781 122.820 -0.125 0.000 2.067 397 A HA 0.586 4.881 4.320 -0.041 0.000 0.217 397 A C 0.873 178.229 177.584 -0.380 0.000 1.156 397 A CA 0.733 52.654 52.037 -0.193 0.000 0.683 397 A CB 0.068 18.922 19.000 -0.243 0.000 0.808 397 A HN 0.385 nan 8.150 nan 0.000 0.455 398 M N -0.279 119.132 119.600 -0.314 0.000 2.365 398 M HA 0.216 4.671 4.480 -0.041 0.000 0.288 398 M C -1.116 175.113 176.300 -0.118 0.000 1.152 398 M CA -0.345 54.789 55.300 -0.276 0.000 0.948 398 M CB 2.429 34.780 32.600 -0.415 0.000 1.729 398 M HN 0.101 nan 8.290 nan 0.000 0.487 399 S N 1.554 117.231 115.700 -0.038 0.000 2.563 399 S HA 0.022 4.468 4.470 -0.041 0.000 0.284 399 S C 1.011 175.636 174.600 0.040 0.000 1.331 399 S CA -0.254 57.946 58.200 -0.000 0.000 1.047 399 S CB 0.748 63.960 63.200 0.021 0.000 0.859 399 S HN 0.701 nan 8.310 nan 0.000 0.514 400 E N 1.442 121.669 120.200 0.044 0.000 2.153 400 E HA -0.226 4.100 4.350 -0.041 0.000 0.194 400 E C 2.086 178.793 176.600 0.180 0.000 0.988 400 E CA 1.478 57.947 56.400 0.115 0.000 0.811 400 E CB -0.024 29.715 29.700 0.064 0.000 0.746 400 E HN 0.880 nan 8.360 nan 0.000 0.466 401 E N 0.905 121.157 120.200 0.086 0.000 2.072 401 E HA -0.181 4.145 4.350 -0.041 0.000 0.190 401 E C 1.859 178.482 176.600 0.037 0.000 0.982 401 E CA 0.988 57.416 56.400 0.046 0.000 0.803 401 E CB -0.201 29.513 29.700 0.024 0.000 0.755 401 E HN 0.087 nan 8.360 nan 0.000 0.453 402 D N 0.250 120.688 120.400 0.062 0.000 2.123 402 D HA -0.179 4.437 4.640 -0.041 0.000 0.196 402 D C 1.811 178.161 176.300 0.083 0.000 0.992 402 D CA 1.479 55.516 54.000 0.062 0.000 0.833 402 D CB -0.060 40.778 40.800 0.063 0.000 0.954 402 D HN 0.341 nan 8.370 nan 0.000 0.455 403 F N 0.928 120.848 119.950 -0.050 0.000 2.187 403 F HA 0.034 4.558 4.527 -0.006 0.000 0.295 403 F C 2.168 177.942 175.800 -0.044 0.000 1.091 403 F CA 0.552 58.520 58.000 -0.053 0.000 1.308 403 F CB -0.511 38.438 39.000 -0.086 0.000 1.030 403 F HN -0.168 nan 8.300 nan 0.000 0.487 404 I N 1.083 121.330 120.570 -0.540 0.000 2.127 404 I HA -0.300 3.846 4.170 -0.041 0.000 0.241 404 I C 2.652 178.544 176.117 -0.375 0.000 1.075 404 I CA 2.068 63.005 61.300 -0.605 0.000 1.334 404 I CB -0.671 37.208 38.000 -0.202 0.000 1.040 404 I HN 0.347 nan 8.210 nan 0.000 0.405 405 E N 0.867 120.947 120.200 -0.200 0.000 2.204 405 E HA -0.275 4.051 4.350 -0.041 0.000 0.195 405 E C 1.934 178.453 176.600 -0.135 0.000 0.990 405 E CA 1.291 57.614 56.400 -0.127 0.000 0.821 405 E CB 0.084 29.746 29.700 -0.063 0.000 0.750 405 E HN 0.536 nan 8.360 nan 0.000 0.477 406 E N -0.414 119.685 120.200 -0.168 0.000 2.086 406 E HA -0.043 4.282 4.350 -0.041 0.000 0.190 406 E C 1.950 178.436 176.600 -0.190 0.000 0.975 406 E CA 0.678 57.000 56.400 -0.129 0.000 0.813 406 E CB -0.030 29.639 29.700 -0.052 0.000 0.768 406 E HN 0.285 nan 8.360 nan 0.000 0.457 407 A N 1.129 123.743 122.820 -0.345 0.000 1.972 407 A HA -0.221 4.074 4.320 -0.041 0.000 0.219 407 A C 1.804 179.246 177.584 -0.235 0.000 1.169 407 A CA 1.489 53.324 52.037 -0.338 0.000 0.635 407 A CB -0.412 18.257 19.000 -0.551 0.000 0.810 407 A HN 0.278 nan 8.150 nan 0.000 0.446 408 E N -0.648 119.424 120.200 -0.213 0.000 2.015 408 E HA -0.134 4.192 4.350 -0.041 0.000 0.191 408 E C 2.049 178.600 176.600 -0.083 0.000 0.991 408 E CA 1.211 57.529 56.400 -0.136 0.000 0.802 408 E CB -0.516 29.113 29.700 -0.118 0.000 0.759 408 E HN 0.388 nan 8.360 nan 0.000 0.447 409 V N 1.154 121.027 119.914 -0.067 0.000 2.380 409 V HA -0.316 3.780 4.120 -0.041 0.000 0.251 409 V C 2.164 178.268 176.094 0.016 0.000 1.063 409 V CA 1.899 64.188 62.300 -0.018 0.000 1.055 409 V CB -0.257 31.559 31.823 -0.012 0.000 0.657 409 V HN 0.319 nan 8.190 nan 0.000 0.455 410 M N -1.010 118.570 119.600 -0.033 0.000 2.159 410 M HA -0.143 4.313 4.480 -0.041 0.000 0.263 410 M C 2.010 178.325 176.300 0.024 0.000 1.063 410 M CA 2.206 57.492 55.300 -0.024 0.000 1.110 410 M CB -0.084 32.414 32.600 -0.169 0.000 1.374 410 M HN 0.355 nan 8.290 nan 0.000 0.411 411 M N -1.344 118.237 119.600 -0.032 0.000 2.595 411 M HA -0.082 4.373 4.480 -0.041 0.000 0.248 411 M C 1.580 177.889 176.300 0.015 0.000 1.119 411 M CA 0.689 55.972 55.300 -0.028 0.000 1.079 411 M CB -0.023 32.530 32.600 -0.077 0.000 1.472 411 M HN -0.049 nan 8.290 nan 0.000 0.501 412 K N 0.862 121.286 120.400 0.040 0.000 2.262 412 K HA 0.214 4.510 4.320 -0.041 0.000 0.200 412 K C 0.139 176.816 176.600 0.129 0.000 1.049 412 K CA 0.515 56.838 56.287 0.059 0.000 0.979 412 K CB 0.255 32.778 32.500 0.038 0.000 0.773 412 K HN 0.219 nan 8.250 nan 0.000 0.474 413 L N 1.778 123.117 121.223 0.194 0.000 2.275 413 L HA 0.360 4.676 4.340 -0.041 0.000 0.288 413 L C -0.696 176.355 176.870 0.302 0.000 1.046 413 L CA -0.653 54.390 54.840 0.339 0.000 0.805 413 L CB 1.561 43.867 42.059 0.411 0.000 1.193 413 L HN 0.027 nan 8.230 nan 0.000 0.426 414 S N 2.057 117.895 115.700 0.230 0.000 2.603 414 S HA 0.575 5.021 4.470 -0.041 0.000 0.274 414 S C -1.147 173.200 174.600 -0.421 0.000 1.168 414 S CA -0.872 57.306 58.200 -0.037 0.000 0.963 414 S CB 1.881 65.071 63.200 -0.018 0.000 1.078 414 S HN 0.686 nan 8.310 nan 0.000 0.477 415 H N 1.607 120.375 119.070 -0.504 0.000 3.064 415 H HA 0.322 4.852 4.556 -0.043 0.000 0.352 415 H C -2.897 172.264 175.328 -0.280 0.000 1.260 415 H CA -1.556 54.144 56.048 -0.579 0.000 1.160 415 H CB 2.361 31.582 29.762 -0.902 0.000 1.879 415 H HN 0.310 nan 8.280 nan 0.000 0.544 416 P HA -0.053 nan 4.420 nan 0.000 0.228 416 P C 0.505 177.715 177.300 -0.151 0.000 1.151 416 P CA 0.900 63.801 63.100 -0.333 0.000 0.770 416 P CB 0.343 31.810 31.700 -0.389 0.000 0.786 417 K N -1.436 118.956 120.400 -0.013 0.000 2.373 417 K HA 0.290 4.585 4.320 -0.041 0.000 0.202 417 K C 0.171 176.784 176.600 0.021 0.000 1.025 417 K CA -0.153 56.172 56.287 0.062 0.000 1.115 417 K CB 0.011 32.604 32.500 0.155 0.000 0.858 417 K HN 0.167 nan 8.250 nan 0.000 0.525 418 L N 0.680 121.908 121.223 0.009 0.000 2.334 418 L HA 0.413 4.728 4.340 -0.041 0.000 0.276 418 L C -0.244 176.697 176.870 0.120 0.000 1.014 418 L CA -1.357 53.497 54.840 0.024 0.000 0.815 418 L CB 2.067 44.106 42.059 -0.035 0.000 1.268 418 L HN -0.318 nan 8.230 nan 0.000 0.428 419 V N 2.715 122.760 119.914 0.219 0.000 2.585 419 V HA 0.001 4.097 4.120 -0.041 0.000 0.296 419 V C 0.361 176.598 176.094 0.239 0.000 1.035 419 V CA -0.188 62.221 62.300 0.181 0.000 1.084 419 V CB 0.667 32.569 31.823 0.130 0.000 0.953 419 V HN 0.740 nan 8.190 nan 0.000 0.483 420 Q N 2.953 122.834 119.800 0.135 0.000 2.299 420 Q HA 0.460 4.776 4.340 -0.041 0.000 0.246 420 Q C -0.808 175.233 176.000 0.068 0.000 0.935 420 Q CA -0.806 55.032 55.803 0.058 0.000 0.887 420 Q CB 1.690 30.377 28.738 -0.085 0.000 1.223 420 Q HN 0.466 nan 8.270 nan 0.000 0.439 421 L N 1.517 122.702 121.223 -0.062 0.000 2.322 421 L HA 0.202 4.518 4.340 -0.041 0.000 0.279 421 L C -0.447 176.260 176.870 -0.272 0.000 1.036 421 L CA 0.153 54.867 54.840 -0.210 0.000 0.807 421 L CB 0.983 42.865 42.059 -0.296 0.000 1.226 421 L HN 0.654 nan 8.230 nan 0.000 0.433 422 Y N 2.137 122.274 120.300 -0.271 0.000 2.476 422 Y HA 0.483 5.008 4.550 -0.042 0.000 0.283 422 Y C 1.300 176.952 175.900 -0.414 0.000 1.109 422 Y CA 0.735 58.626 58.100 -0.349 0.000 1.246 422 Y CB 0.758 38.930 38.460 -0.480 0.000 1.068 422 Y HN 0.710 nan 8.280 nan 0.000 0.552 423 G N -0.815 107.845 108.800 -0.233 0.000 2.345 423 G HA2 0.329 4.264 3.960 -0.041 0.000 0.285 423 G HA3 0.329 4.264 3.960 -0.041 0.000 0.285 423 G C -2.035 172.738 174.900 -0.211 0.000 1.297 423 G CA -0.533 44.431 45.100 -0.226 0.000 0.875 423 G HN -0.118 nan 8.290 nan 0.000 0.506 424 V N -1.403 118.428 119.914 -0.139 0.000 3.040 424 V HA 0.658 4.754 4.120 -0.041 0.000 0.312 424 V C -0.375 175.713 176.094 -0.010 0.000 1.115 424 V CA -0.806 61.462 62.300 -0.054 0.000 0.998 424 V CB 1.907 33.728 31.823 -0.003 0.000 1.042 424 V HN 1.091 nan 8.190 nan 0.000 0.433 425 C N 3.379 122.706 119.300 0.045 0.000 2.294 425 C HA 0.528 4.963 4.460 -0.041 0.000 0.319 425 C C 1.164 176.194 174.990 0.067 0.000 1.164 425 C CA -0.361 58.682 59.018 0.042 0.000 1.497 425 C CB -0.618 27.146 27.740 0.040 0.000 2.061 425 C HN 0.824 nan 8.230 nan 0.000 0.438 426 L N 1.555 122.822 121.223 0.073 0.000 2.766 426 L HA 0.164 4.480 4.340 -0.041 0.000 0.242 426 L C 1.454 178.345 176.870 0.036 0.000 1.136 426 L CA 0.349 55.236 54.840 0.078 0.000 0.933 426 L CB -0.242 41.889 42.059 0.119 0.000 1.241 426 L HN 0.678 nan 8.230 nan 0.000 0.522 427 E N 1.928 122.147 120.200 0.031 0.000 2.352 427 E HA 0.011 4.337 4.350 -0.041 0.000 0.197 427 E C -0.221 176.385 176.600 0.011 0.000 1.224 427 E CA 0.072 56.486 56.400 0.023 0.000 1.118 427 E CB -0.123 29.596 29.700 0.031 0.000 1.198 427 E HN 0.373 nan 8.360 nan 0.000 0.454 428 Q N -1.765 118.034 119.800 -0.001 0.000 0.288 428 Q HA -0.247 4.068 4.340 -0.041 0.000 0.276 428 Q C 0.073 176.052 176.000 -0.035 0.000 1.091 428 Q CA 0.695 56.485 55.803 -0.022 0.000 0.225 428 Q CB -1.319 27.408 28.738 -0.018 0.000 5.637 428 Q HN 0.530 nan 8.270 nan 0.000 0.293 429 A N -1.348 121.440 122.820 -0.053 0.000 6.482 429 A HA -0.055 4.241 4.320 -0.041 0.000 0.246 429 A C -2.286 175.239 177.584 -0.097 0.000 2.334 429 A CA 0.051 52.044 52.037 -0.073 0.000 0.670 429 A CB -2.132 16.826 19.000 -0.070 0.000 1.088 429 A HN 0.776 nan 8.150 nan 0.000 0.363 430 P HA 0.275 nan 4.420 nan 0.000 0.253 430 P C 0.114 177.329 177.300 -0.142 0.000 1.170 430 P CA 0.723 63.739 63.100 -0.139 0.000 0.806 430 P CB -0.703 30.910 31.700 -0.144 0.000 0.775 431 I N 3.989 124.436 120.570 -0.205 0.000 2.880 431 I HA -0.066 4.079 4.170 -0.041 0.000 0.296 431 I C 1.452 177.422 176.117 -0.245 0.000 1.220 431 I CA 0.562 61.703 61.300 -0.265 0.000 1.435 431 I CB -0.318 37.359 38.000 -0.540 0.000 1.339 431 I HN 0.517 nan 8.210 nan 0.000 0.583 432 C N 5.167 124.407 119.300 -0.101 0.000 3.291 432 C HA 0.773 5.208 4.460 -0.041 0.000 0.316 432 C C -1.083 173.960 174.990 0.087 0.000 1.391 432 C CA -1.068 57.956 59.018 0.010 0.000 1.394 432 C CB 1.286 29.083 27.740 0.096 0.000 1.744 432 C HN 0.664 nan 8.230 nan 0.000 0.461 433 L N 2.247 123.514 121.223 0.073 0.000 2.319 433 L HA 0.629 4.945 4.340 -0.041 0.000 0.281 433 L C -0.272 176.472 176.870 -0.210 0.000 1.005 433 L CA -0.304 54.471 54.840 -0.109 0.000 0.828 433 L CB 1.662 43.623 42.059 -0.162 0.000 1.227 433 L HN 0.750 nan 8.230 nan 0.000 0.415 434 V N 5.579 125.332 119.914 -0.268 0.000 2.368 434 V HA 0.349 4.444 4.120 -0.041 0.000 0.266 434 V C 0.119 176.097 176.094 -0.193 0.000 1.045 434 V CA -0.325 61.872 62.300 -0.172 0.000 0.899 434 V CB -0.120 31.571 31.823 -0.220 0.000 1.006 434 V HN 0.408 nan 8.190 nan 0.000 0.470 435 F N 2.251 122.255 119.950 0.090 0.000 2.457 435 F HA 0.507 5.013 4.527 -0.036 0.000 0.330 435 F C 0.888 176.828 175.800 0.233 0.000 1.069 435 F CA -1.098 56.969 58.000 0.111 0.000 1.009 435 F CB 0.955 39.997 39.000 0.069 0.000 1.276 435 F HN 0.574 nan 8.300 nan 0.000 0.492 436 E N 0.456 120.900 120.200 0.406 0.000 2.354 436 E HA 0.205 4.531 4.350 -0.041 0.000 0.269 436 E C -1.125 175.663 176.600 0.313 0.000 1.036 436 E CA -0.552 56.082 56.400 0.390 0.000 0.876 436 E CB 0.736 30.539 29.700 0.171 0.000 1.009 436 E HN 0.417 nan 8.360 nan 0.000 0.416 437 F N 3.655 123.671 119.950 0.110 0.000 2.495 437 F HA 0.146 4.648 4.527 -0.042 0.000 0.365 437 F C -0.237 175.564 175.800 0.001 0.000 1.090 437 F CA -0.592 57.422 58.000 0.023 0.000 1.235 437 F CB 0.684 39.650 39.000 -0.056 0.000 1.119 437 F HN 0.429 nan 8.300 nan 0.000 0.562 438 M N 6.087 125.355 119.600 -0.552 0.000 2.094 438 M HA 0.117 4.573 4.480 -0.041 0.000 0.348 438 M C 1.040 176.860 176.300 -0.800 0.000 1.267 438 M CA -0.191 54.825 55.300 -0.473 0.000 1.125 438 M CB 0.737 33.140 32.600 -0.328 0.000 1.527 438 M HN 0.579 nan 8.290 nan 0.000 0.447 439 E N 1.428 121.341 120.200 -0.478 0.000 2.492 439 E HA -0.164 4.161 4.350 -0.041 0.000 0.204 439 E C 0.250 176.557 176.600 -0.488 0.000 1.073 439 E CA 1.030 57.187 56.400 -0.405 0.000 0.887 439 E CB -0.009 29.495 29.700 -0.327 0.000 0.813 439 E HN 0.492 nan 8.360 nan 0.000 0.562 440 H N -1.294 117.650 119.070 -0.210 0.000 2.665 440 H HA 0.297 4.829 4.556 -0.041 0.000 0.248 440 H C 0.879 176.152 175.328 -0.091 0.000 1.175 440 H CA 0.422 56.404 56.048 -0.111 0.000 0.952 440 H CB 0.310 29.948 29.762 -0.206 0.000 1.883 440 H HN 0.133 nan 8.280 nan 0.000 0.623 441 G N 1.123 109.886 108.800 -0.062 0.000 2.804 441 G HA2 -0.289 3.647 3.960 -0.041 0.000 0.230 441 G HA3 -0.289 3.647 3.960 -0.041 0.000 0.230 441 G C 0.638 175.517 174.900 -0.035 0.000 1.386 441 G CA -0.392 44.690 45.100 -0.030 0.000 0.875 441 G HN 0.674 nan 8.290 nan 0.000 0.557 442 C N -0.618 118.681 119.300 -0.002 0.000 2.656 442 C HA 0.627 5.063 4.460 -0.041 0.000 0.391 442 C C 2.179 177.197 174.990 0.047 0.000 1.300 442 C CA -0.011 59.007 59.018 -0.001 0.000 2.302 442 C CB 0.492 28.236 27.740 0.007 0.000 2.655 442 C HN 1.433 nan 8.230 nan 0.000 0.656 443 L N 2.642 123.883 121.223 0.029 0.000 1.970 443 L HA -0.095 4.220 4.340 -0.041 0.000 0.212 443 L C 2.852 179.800 176.870 0.131 0.000 1.071 443 L CA 2.898 57.777 54.840 0.064 0.000 0.751 443 L CB -1.325 40.747 42.059 0.023 0.000 0.889 443 L HN 1.066 nan 8.230 nan 0.000 0.432 444 S N -1.244 114.518 115.700 0.102 0.000 2.380 444 S HA -0.291 4.154 4.470 -0.041 0.000 0.229 444 S C 1.970 176.650 174.600 0.133 0.000 1.043 444 S CA 1.814 60.086 58.200 0.121 0.000 1.038 444 S CB -0.803 62.468 63.200 0.119 0.000 0.872 444 S HN 0.660 nan 8.310 nan 0.000 0.456 445 D N -0.738 119.742 120.400 0.133 0.000 2.183 445 D HA -0.067 4.549 4.640 -0.041 0.000 0.203 445 D C 1.629 178.040 176.300 0.185 0.000 0.969 445 D CA 0.914 54.995 54.000 0.136 0.000 0.842 445 D CB -0.390 40.480 40.800 0.117 0.000 0.957 445 D HN 0.631 nan 8.370 nan 0.000 0.484 446 Y N 0.447 120.788 120.300 0.068 0.000 2.243 446 Y HA 0.063 4.590 4.550 -0.039 0.000 0.293 446 Y C 2.030 178.042 175.900 0.188 0.000 1.124 446 Y CA 1.056 59.212 58.100 0.095 0.000 1.159 446 Y CB -0.166 38.343 38.460 0.083 0.000 1.008 446 Y HN -0.066 nan 8.280 nan 0.000 0.527 447 L N -0.509 120.870 121.223 0.260 0.000 2.056 447 L HA -0.192 4.124 4.340 -0.041 0.000 0.207 447 L C 2.578 179.550 176.870 0.170 0.000 1.078 447 L CA 1.343 56.322 54.840 0.230 0.000 0.749 447 L CB -0.460 41.631 42.059 0.054 0.000 0.901 447 L HN 0.072 nan 8.230 nan 0.000 0.433 448 R N -0.494 120.065 120.500 0.097 0.000 2.075 448 R HA -0.094 4.222 4.340 -0.041 0.000 0.230 448 R C 1.317 177.621 176.300 0.007 0.000 1.140 448 R CA 1.526 57.660 56.100 0.057 0.000 0.928 448 R CB -0.544 29.795 30.300 0.065 0.000 0.834 448 R HN 0.315 nan 8.270 nan 0.000 0.429 449 T N -1.002 113.543 114.554 -0.015 0.000 2.898 449 T HA -0.019 4.306 4.350 -0.041 0.000 0.301 449 T C 0.352 174.949 174.700 -0.173 0.000 1.049 449 T CA 0.190 62.248 62.100 -0.070 0.000 1.095 449 T CB 1.306 70.143 68.868 -0.052 0.000 0.976 449 T HN 0.417 nan 8.240 nan 0.000 0.539 450 Q N -0.316 119.335 119.800 -0.249 0.000 2.429 450 Q HA -0.152 4.163 4.340 -0.041 0.000 0.232 450 Q C 0.125 175.839 176.000 -0.477 0.000 0.724 450 Q CA 0.802 56.325 55.803 -0.467 0.000 1.287 450 Q CB -1.184 27.104 28.738 -0.750 0.000 1.429 450 Q HN 0.816 nan 8.270 nan 0.000 0.721 451 R N -1.096 119.278 120.500 -0.209 0.000 2.594 451 R HA 0.332 4.648 4.340 -0.041 0.000 0.272 451 R C 1.475 177.687 176.300 -0.147 0.000 1.074 451 R CA 1.459 57.501 56.100 -0.096 0.000 1.105 451 R CB 0.025 30.307 30.300 -0.030 0.000 1.008 451 R HN 0.434 nan 8.270 nan 0.000 0.472 452 G N 2.770 111.523 108.800 -0.079 0.000 2.396 452 G HA2 -0.323 3.613 3.960 -0.041 0.000 0.242 452 G HA3 -0.323 3.613 3.960 -0.041 0.000 0.242 452 G C 0.627 175.438 174.900 -0.148 0.000 1.069 452 G CA 0.461 45.511 45.100 -0.083 0.000 0.633 452 G HN 0.553 nan 8.290 nan 0.000 0.517 453 L N 0.474 121.501 121.223 -0.327 0.000 2.610 453 L HA 0.416 4.732 4.340 -0.041 0.000 0.232 453 L C 0.848 177.496 176.870 -0.370 0.000 1.149 453 L CA -0.121 54.501 54.840 -0.362 0.000 0.872 453 L CB -0.290 41.500 42.059 -0.448 0.000 0.992 453 L HN 0.203 nan 8.230 nan 0.000 0.447 454 F N 0.542 120.435 119.950 -0.095 0.000 2.379 454 F HA 0.584 5.087 4.527 -0.040 0.000 0.332 454 F C 0.780 176.539 175.800 -0.067 0.000 1.096 454 F CA -0.961 56.986 58.000 -0.088 0.000 1.105 454 F CB 0.918 39.844 39.000 -0.123 0.000 1.189 454 F HN -0.177 nan 8.300 nan 0.000 0.515 455 A N 1.443 124.364 122.820 0.168 0.000 2.303 455 A HA 0.647 4.943 4.320 -0.041 0.000 0.317 455 A C 0.846 178.471 177.584 0.069 0.000 1.149 455 A CA -0.062 52.029 52.037 0.089 0.000 0.822 455 A CB 0.851 19.893 19.000 0.070 0.000 1.131 455 A HN 0.978 nan 8.150 nan 0.000 0.493 456 A N 1.068 123.933 122.820 0.075 0.000 1.917 456 A HA -0.175 4.120 4.320 -0.041 0.000 0.219 456 A C 1.654 179.297 177.584 0.099 0.000 1.182 456 A CA 2.059 54.162 52.037 0.111 0.000 0.633 456 A CB -0.682 18.433 19.000 0.193 0.000 0.819 456 A HN 0.922 nan 8.150 nan 0.000 0.448 457 E N -0.939 119.312 120.200 0.085 0.000 2.160 457 E HA -0.151 4.175 4.350 -0.041 0.000 0.195 457 E C 1.989 178.617 176.600 0.047 0.000 0.991 457 E CA 1.616 58.061 56.400 0.074 0.000 0.810 457 E CB -0.305 29.430 29.700 0.060 0.000 0.742 457 E HN 0.679 nan 8.360 nan 0.000 0.466 458 T N 1.297 115.870 114.554 0.031 0.000 2.851 458 T HA -0.046 4.279 4.350 -0.041 0.000 0.262 458 T C 2.022 176.653 174.700 -0.115 0.000 1.043 458 T CA 0.576 62.684 62.100 0.013 0.000 1.140 458 T CB -0.130 68.805 68.868 0.112 0.000 0.872 458 T HN 0.059 nan 8.240 nan 0.000 0.446 459 L N 0.593 121.660 121.223 -0.259 0.000 2.017 459 L HA -0.068 4.248 4.340 -0.041 0.000 0.208 459 L C 2.470 179.108 176.870 -0.387 0.000 1.073 459 L CA 0.833 55.323 54.840 -0.584 0.000 0.745 459 L CB -0.705 40.694 42.059 -1.099 0.000 0.894 459 L HN 0.188 nan 8.230 nan 0.000 0.432 460 L N 0.576 121.766 121.223 -0.056 0.000 2.042 460 L HA -0.121 4.195 4.340 -0.041 0.000 0.210 460 L C 2.404 179.334 176.870 0.101 0.000 1.076 460 L CA 2.186 57.171 54.840 0.242 0.000 0.749 460 L CB -1.329 40.907 42.059 0.296 0.000 0.893 460 L HN 0.192 nan 8.230 nan 0.000 0.432 461 G N -0.660 108.164 108.800 0.040 0.000 2.505 461 G HA2 -0.361 3.575 3.960 -0.041 0.000 0.220 461 G HA3 -0.361 3.575 3.960 -0.041 0.000 0.220 461 G C 1.581 176.492 174.900 0.018 0.000 1.145 461 G CA 1.333 46.452 45.100 0.031 0.000 0.761 461 G HN 0.454 nan 8.290 nan 0.000 0.571 462 M N -0.328 119.251 119.600 -0.035 0.000 2.159 462 M HA -0.066 4.389 4.480 -0.041 0.000 0.263 462 M C 2.723 179.039 176.300 0.026 0.000 1.063 462 M CA 0.922 56.195 55.300 -0.046 0.000 1.110 462 M CB -0.387 32.125 32.600 -0.146 0.000 1.374 462 M HN 0.311 nan 8.290 nan 0.000 0.411 463 C N 0.322 119.663 119.300 0.069 0.000 2.429 463 C HA -0.110 4.325 4.460 -0.041 0.000 0.277 463 C C 2.635 177.801 174.990 0.293 0.000 1.262 463 C CA 0.639 59.778 59.018 0.201 0.000 1.733 463 C CB -1.021 26.856 27.740 0.228 0.000 2.010 463 C HN 0.511 nan 8.230 nan 0.000 0.483 464 L N 0.483 121.818 121.223 0.186 0.000 2.083 464 L HA -0.147 4.169 4.340 -0.041 0.000 0.209 464 L C 2.295 179.216 176.870 0.085 0.000 1.083 464 L CA 1.365 56.285 54.840 0.134 0.000 0.752 464 L CB -0.631 41.483 42.059 0.092 0.000 0.899 464 L HN 0.316 nan 8.230 nan 0.000 0.433 465 D N -0.344 120.099 120.400 0.072 0.000 2.084 465 D HA -0.162 4.454 4.640 -0.041 0.000 0.194 465 D C 2.308 178.627 176.300 0.031 0.000 0.990 465 D CA 1.293 55.318 54.000 0.043 0.000 0.826 465 D CB -0.200 40.613 40.800 0.022 0.000 0.971 465 D HN 0.062 nan 8.370 nan 0.000 0.453 466 V N 0.385 120.342 119.914 0.071 0.000 2.490 466 V HA -0.235 3.861 4.120 -0.041 0.000 0.250 466 V C 2.686 178.731 176.094 -0.081 0.000 1.061 466 V CA 1.166 63.499 62.300 0.055 0.000 1.064 466 V CB -0.353 31.595 31.823 0.208 0.000 0.670 466 V HN 0.344 nan 8.190 nan 0.000 0.461 467 C N 0.041 119.315 119.300 -0.044 0.000 2.429 467 C HA -0.150 4.286 4.460 -0.041 0.000 0.277 467 C C 2.703 177.520 174.990 -0.288 0.000 1.262 467 C CA 1.427 60.250 59.018 -0.325 0.000 1.733 467 C CB -0.800 26.862 27.740 -0.129 0.000 2.010 467 C HN 0.651 nan 8.230 nan 0.000 0.483 468 E N -0.075 120.043 120.200 -0.137 0.000 2.038 468 E HA -0.126 4.200 4.350 -0.041 0.000 0.195 468 E C 2.313 178.729 176.600 -0.307 0.000 1.000 468 E CA 1.466 57.790 56.400 -0.126 0.000 0.803 468 E CB -0.507 29.216 29.700 0.038 0.000 0.750 468 E HN 0.763 nan 8.360 nan 0.000 0.448 469 G N 1.043 109.701 108.800 -0.237 0.000 2.446 469 G HA2 -0.268 3.667 3.960 -0.041 0.000 0.217 469 G HA3 -0.268 3.667 3.960 -0.041 0.000 0.217 469 G C 1.499 176.184 174.900 -0.359 0.000 1.168 469 G CA 0.869 45.804 45.100 -0.275 0.000 0.771 469 G HN 0.070 nan 8.290 nan 0.000 0.551 470 M N 1.094 120.384 119.600 -0.515 0.000 2.159 470 M HA 0.053 4.509 4.480 -0.041 0.000 0.263 470 M C 3.034 178.967 176.300 -0.611 0.000 1.063 470 M CA 1.254 56.067 55.300 -0.810 0.000 1.110 470 M CB -1.215 30.324 32.600 -1.769 0.000 1.374 470 M HN 0.327 nan 8.290 nan 0.000 0.411 471 A N -0.793 121.777 122.820 -0.417 0.000 1.972 471 A HA -0.225 4.071 4.320 -0.041 0.000 0.219 471 A C 2.115 179.606 177.584 -0.156 0.000 1.169 471 A CA 1.457 53.404 52.037 -0.150 0.000 0.635 471 A CB -1.084 17.862 19.000 -0.090 0.000 0.810 471 A HN 0.542 nan 8.150 nan 0.000 0.446 472 Y N 0.278 120.356 120.300 -0.371 0.000 2.200 472 Y HA -0.081 4.442 4.550 -0.045 0.000 0.290 472 Y C 1.890 177.658 175.900 -0.220 0.000 1.137 472 Y CA 1.639 59.536 58.100 -0.339 0.000 1.163 472 Y CB -0.258 37.851 38.460 -0.586 0.000 0.988 472 Y HN 0.194 nan 8.280 nan 0.000 0.518 473 L N 0.334 121.345 121.223 -0.352 0.000 2.093 473 L HA -0.182 4.134 4.340 -0.041 0.000 0.208 473 L C 2.548 179.274 176.870 -0.239 0.000 1.085 473 L CA 1.863 56.500 54.840 -0.338 0.000 0.755 473 L CB -0.634 41.289 42.059 -0.225 0.000 0.904 473 L HN 0.370 nan 8.230 nan 0.000 0.435 474 E N 0.752 120.859 120.200 -0.154 0.000 2.038 474 E HA -0.320 4.006 4.350 -0.041 0.000 0.195 474 E C 2.057 178.604 176.600 -0.088 0.000 1.000 474 E CA 1.734 58.117 56.400 -0.029 0.000 0.803 474 E CB -0.150 29.611 29.700 0.102 0.000 0.750 474 E HN 0.408 nan 8.360 nan 0.000 0.448 475 E N -0.294 119.819 120.200 -0.146 0.000 2.265 475 E HA -0.160 4.166 4.350 -0.041 0.000 0.196 475 E C 1.369 177.851 176.600 -0.196 0.000 0.996 475 E CA 0.855 57.166 56.400 -0.147 0.000 0.832 475 E CB -0.092 29.517 29.700 -0.151 0.000 0.756 475 E HN 0.382 nan 8.360 nan 0.000 0.491 476 A N -0.244 122.393 122.820 -0.305 0.000 2.278 476 A HA 0.105 4.401 4.320 -0.041 0.000 0.212 476 A C 1.206 178.701 177.584 -0.149 0.000 1.213 476 A CA 0.370 52.235 52.037 -0.287 0.000 0.840 476 A CB -0.575 18.139 19.000 -0.476 0.000 0.866 476 A HN 0.486 nan 8.150 nan 0.000 0.489 477 C N -1.773 117.464 119.300 -0.105 0.000 4.326 477 C HA -0.136 4.300 4.460 -0.041 0.000 0.284 477 C C 0.781 175.756 174.990 -0.026 0.000 1.419 477 C CA 0.287 59.276 59.018 -0.048 0.000 1.920 477 C CB -3.160 24.556 27.740 -0.038 0.000 1.306 477 C HN 0.443 nan 8.230 nan 0.000 0.786 478 V N 2.467 122.358 119.914 -0.039 0.000 2.567 478 V HA 0.568 4.663 4.120 -0.041 0.000 0.289 478 V C 0.373 176.491 176.094 0.041 0.000 1.049 478 V CA -0.242 62.058 62.300 -0.000 0.000 0.969 478 V CB 1.456 33.275 31.823 -0.006 0.000 0.995 478 V HN 0.282 nan 8.190 nan 0.000 0.471 479 I N 3.692 124.305 120.570 0.070 0.000 2.404 479 I HA 0.357 4.503 4.170 -0.041 0.000 0.293 479 I C -0.115 176.097 176.117 0.158 0.000 0.992 479 I CA -0.602 60.779 61.300 0.133 0.000 1.149 479 I CB 1.218 39.298 38.000 0.134 0.000 1.315 479 I HN 0.605 nan 8.210 nan 0.000 0.446 480 H N 6.834 125.980 119.070 0.128 0.000 2.818 480 H HA 0.309 4.843 4.556 -0.037 0.000 0.269 480 H C 0.271 175.697 175.328 0.163 0.000 1.277 480 H CA -0.291 55.835 56.048 0.131 0.000 1.290 480 H CB 0.522 30.350 29.762 0.110 0.000 1.479 480 H HN 0.434 nan 8.280 nan 0.000 0.507 481 R N 2.672 123.336 120.500 0.273 0.000 3.441 481 R HA 0.008 4.324 4.340 -0.041 0.000 0.225 481 R C -0.427 176.061 176.300 0.313 0.000 1.756 481 R CA 0.195 56.457 56.100 0.271 0.000 1.504 481 R CB -0.004 30.222 30.300 -0.124 0.000 1.183 481 R HN 0.382 nan 8.270 nan 0.000 0.567 482 D N 0.240 120.887 120.400 0.413 0.000 4.407 482 D HA -0.019 4.597 4.640 -0.041 0.000 0.224 482 D C -1.560 174.759 176.300 0.031 0.000 1.474 482 D CA -0.311 53.826 54.000 0.229 0.000 0.954 482 D CB -0.075 40.828 40.800 0.171 0.000 1.323 482 D HN 0.036 nan 8.370 nan 0.000 0.911 483 L N 1.622 122.783 121.223 -0.104 0.000 2.312 483 L HA 0.798 5.113 4.340 -0.041 0.000 0.287 483 L C -0.543 176.249 176.870 -0.129 0.000 1.091 483 L CA 0.198 54.833 54.840 -0.341 0.000 0.846 483 L CB 0.379 42.332 42.059 -0.177 0.000 1.219 483 L HN 0.255 nan 8.230 nan 0.000 0.439 484 A N 3.731 126.412 122.820 -0.231 0.000 2.594 484 A HA 0.766 5.062 4.320 -0.041 0.000 0.291 484 A C 0.768 178.315 177.584 -0.062 0.000 1.105 484 A CA -0.149 51.748 52.037 -0.232 0.000 0.694 484 A CB 0.894 19.304 19.000 -0.983 0.000 1.291 484 A HN 0.865 nan 8.150 nan 0.000 0.410 485 A N 0.595 123.469 122.820 0.090 0.000 1.948 485 A HA -0.204 4.092 4.320 -0.041 0.000 0.220 485 A C 2.009 179.611 177.584 0.029 0.000 1.177 485 A CA 2.236 54.326 52.037 0.087 0.000 0.636 485 A CB -0.671 18.426 19.000 0.160 0.000 0.815 485 A HN 1.085 nan 8.150 nan 0.000 0.449 486 R N -0.593 119.897 120.500 -0.016 0.000 2.193 486 R HA -0.073 4.243 4.340 -0.041 0.000 0.229 486 R C 0.383 176.660 176.300 -0.038 0.000 1.110 486 R CA 1.703 57.786 56.100 -0.029 0.000 0.988 486 R CB -0.433 29.819 30.300 -0.080 0.000 0.871 486 R HN 0.436 nan 8.270 nan 0.000 0.458 487 N N -0.049 118.622 118.700 -0.049 0.000 2.251 487 N HA 0.107 4.823 4.740 -0.041 0.000 0.217 487 N C -0.824 174.697 175.510 0.018 0.000 1.124 487 N CA -0.060 52.987 53.050 -0.006 0.000 0.843 487 N CB 0.650 39.156 38.487 0.032 0.000 1.024 487 N HN 0.138 nan 8.380 nan 0.000 0.501 488 C N 1.107 120.406 119.300 -0.000 0.000 2.411 488 C HA 0.604 5.039 4.460 -0.041 0.000 0.330 488 C C 0.218 175.192 174.990 -0.027 0.000 1.224 488 C CA -0.780 58.238 59.018 -0.000 0.000 1.770 488 C CB 0.942 28.685 27.740 0.005 0.000 2.297 488 C HN 0.197 nan 8.230 nan 0.000 0.507 489 L N 2.780 123.975 121.223 -0.047 0.000 2.346 489 L HA 0.681 4.997 4.340 -0.041 0.000 0.274 489 L C -0.555 176.244 176.870 -0.118 0.000 1.007 489 L CA -0.577 54.209 54.840 -0.090 0.000 0.818 489 L CB 1.539 43.529 42.059 -0.115 0.000 1.284 489 L HN 0.350 nan 8.230 nan 0.000 0.424 490 V N 1.577 121.390 119.914 -0.169 0.000 2.481 490 V HA 0.791 4.886 4.120 -0.041 0.000 0.286 490 V C 0.515 176.517 176.094 -0.154 0.000 1.042 490 V CA -0.067 62.088 62.300 -0.241 0.000 0.928 490 V CB 1.045 32.525 31.823 -0.572 0.000 0.986 490 V HN 0.989 nan 8.190 nan 0.000 0.462 491 G N 2.523 111.261 108.800 -0.104 0.000 3.265 491 G HA2 0.424 4.360 3.960 -0.041 0.000 0.171 491 G HA3 0.424 4.360 3.960 -0.041 0.000 0.171 491 G C -0.576 174.305 174.900 -0.033 0.000 1.110 491 G CA -0.631 44.402 45.100 -0.110 0.000 0.855 491 G HN 0.544 nan 8.290 nan 0.000 0.658 492 E N 2.517 122.691 120.200 -0.043 0.000 2.863 492 E HA 0.026 4.352 4.350 -0.041 0.000 0.227 492 E C 0.461 177.083 176.600 0.036 0.000 1.166 492 E CA 0.846 57.243 56.400 -0.004 0.000 0.925 492 E CB -1.008 28.689 29.700 -0.006 0.000 1.064 492 E HN 0.664 nan 8.360 nan 0.000 0.477 493 N N 3.531 122.289 118.700 0.097 0.000 2.525 493 N HA -0.337 4.379 4.740 -0.041 0.000 0.283 493 N C -0.256 175.296 175.510 0.071 0.000 1.259 493 N CA 1.061 54.179 53.050 0.113 0.000 0.689 493 N CB -0.624 37.913 38.487 0.083 0.000 0.899 493 N HN 0.465 nan 8.380 nan 0.000 0.541 494 Q N -2.769 117.066 119.800 0.058 0.000 2.281 494 Q HA -0.223 4.093 4.340 -0.041 0.000 0.148 494 Q C 0.237 176.215 176.000 -0.037 0.000 1.069 494 Q CA 1.874 57.681 55.803 0.007 0.000 1.297 494 Q CB -2.032 26.749 28.738 0.072 0.000 1.268 494 Q HN 0.830 nan 8.270 nan 0.000 0.952 495 V N 3.333 123.238 119.914 -0.016 0.000 2.644 495 V HA -0.116 3.979 4.120 -0.041 0.000 0.303 495 V C 0.949 177.010 176.094 -0.054 0.000 1.058 495 V CA 0.958 63.242 62.300 -0.027 0.000 1.228 495 V CB -0.086 31.724 31.823 -0.022 0.000 0.861 495 V HN 0.135 nan 8.190 nan 0.000 0.484 496 I N 5.973 126.516 120.570 -0.045 0.000 2.377 496 I HA 0.541 4.687 4.170 -0.041 0.000 0.293 496 I C 0.106 176.207 176.117 -0.027 0.000 0.987 496 I CA -0.518 60.752 61.300 -0.050 0.000 1.185 496 I CB 1.641 39.617 38.000 -0.040 0.000 1.341 496 I HN 0.648 nan 8.210 nan 0.000 0.455 497 K N 4.706 125.090 120.400 -0.027 0.000 2.385 497 K HA 0.684 4.979 4.320 -0.041 0.000 0.248 497 K C -1.139 175.467 176.600 0.010 0.000 0.955 497 K CA -0.836 55.448 56.287 -0.006 0.000 0.816 497 K CB 3.078 35.580 32.500 0.003 0.000 1.250 497 K HN 0.252 nan 8.250 nan 0.000 0.434 498 V N 1.627 121.551 119.914 0.016 0.000 2.427 498 V HA 0.285 4.381 4.120 -0.041 0.000 0.286 498 V C 0.457 176.691 176.094 0.232 0.000 1.034 498 V CA -0.406 61.934 62.300 0.067 0.000 0.893 498 V CB 0.963 32.785 31.823 -0.001 0.000 0.982 498 V HN 1.016 nan 8.190 nan 0.000 0.452 499 S N 1.817 117.701 115.700 0.305 0.000 3.206 499 S HA 0.379 4.824 4.470 -0.041 0.000 0.261 499 S C 0.395 175.219 174.600 0.373 0.000 1.020 499 S CA 0.068 58.493 58.200 0.375 0.000 1.078 499 S CB 0.963 64.150 63.200 -0.022 0.000 1.301 499 S HN 0.685 nan 8.310 nan 0.000 0.677 500 D N 0.506 120.915 120.400 0.015 0.000 2.964 500 D HA -0.157 4.459 4.640 -0.041 0.000 0.226 500 D C -0.146 176.114 176.300 -0.066 0.000 1.187 500 D CA 1.290 55.273 54.000 -0.027 0.000 0.787 500 D CB -1.337 39.487 40.800 0.040 0.000 1.085 500 D HN 0.500 nan 8.370 nan 0.000 0.413 501 F N -1.277 118.571 119.950 -0.171 0.000 2.408 501 F HA 0.603 5.105 4.527 -0.043 0.000 0.325 501 F C 1.154 176.865 175.800 -0.149 0.000 1.082 501 F CA 0.200 57.963 58.000 -0.396 0.000 1.032 501 F CB 0.915 39.709 39.000 -0.344 0.000 1.259 501 F HN 0.069 nan 8.300 nan 0.000 0.503 522 V N 0.396 120.442 119.914 0.220 0.000 2.828 522 V HA -0.232 3.864 4.120 -0.041 0.000 0.260 522 V C 2.144 178.349 176.094 0.186 0.000 1.101 522 V CA 1.585 64.009 62.300 0.207 0.000 1.123 522 V CB -0.371 31.451 31.823 -0.001 0.000 0.704 522 V HN 0.408 nan 8.190 nan 0.000 0.493 523 K N -1.293 119.187 120.400 0.135 0.000 2.217 523 K HA -0.111 4.185 4.320 -0.041 0.000 0.202 523 K C 1.596 178.154 176.600 -0.069 0.000 1.051 523 K CA 1.068 57.269 56.287 -0.142 0.000 0.952 523 K CB -0.026 32.333 32.500 -0.235 0.000 0.736 523 K HN 0.541 nan 8.250 nan 0.000 0.453 524 W N 0.560 121.973 121.300 0.189 0.000 3.127 524 W HA 0.307 4.944 4.660 -0.038 0.000 0.344 524 W C 0.130 176.792 176.519 0.238 0.000 1.151 524 W CA -0.547 56.961 57.345 0.271 0.000 1.765 524 W CB 0.324 29.922 29.460 0.230 0.000 1.085 524 W HN -0.103 nan 8.180 nan 0.000 0.596 525 A N 1.202 124.174 122.820 0.253 0.000 2.316 525 A HA 0.483 4.778 4.320 -0.041 0.000 0.284 525 A C 0.654 177.582 177.584 -1.093 0.000 1.115 525 A CA -0.156 51.770 52.037 -0.183 0.000 0.812 525 A CB 0.527 19.493 19.000 -0.057 0.000 1.064 525 A HN 0.043 nan 8.150 nan 0.000 0.489 526 S N 1.999 116.931 115.700 -1.280 0.000 2.669 526 S HA 0.442 4.887 4.470 -0.041 0.000 0.270 526 S C -2.129 171.362 174.600 -1.848 0.000 1.225 526 S CA -1.029 56.006 58.200 -1.943 0.000 0.991 526 S CB 0.429 63.107 63.200 -0.870 0.000 0.987 526 S HN 0.448 nan 8.310 nan 0.000 0.552 527 P HA -0.106 nan 4.420 nan 0.000 0.215 527 P C 0.863 177.941 177.300 -0.370 0.000 1.157 527 P CA 1.277 63.859 63.100 -0.863 0.000 0.863 527 P CB -0.198 31.283 31.700 -0.365 0.000 0.787 528 E N -0.722 119.310 120.200 -0.280 0.000 2.401 528 E HA -0.089 4.237 4.350 -0.041 0.000 0.199 528 E C 1.584 178.137 176.600 -0.077 0.000 1.023 528 E CA 0.725 57.102 56.400 -0.039 0.000 0.859 528 E CB -1.247 28.337 29.700 -0.193 0.000 0.780 528 E HN 0.134 nan 8.360 nan 0.000 0.523 529 V N -0.026 119.676 119.914 -0.354 0.000 2.575 529 V HA -0.052 4.044 4.120 -0.041 0.000 0.242 529 V C 1.848 177.857 176.094 -0.142 0.000 1.045 529 V CA 0.920 62.980 62.300 -0.401 0.000 1.065 529 V CB -0.575 30.894 31.823 -0.590 0.000 0.717 529 V HN 0.238 nan 8.190 nan 0.000 0.467 530 F N 1.378 121.205 119.950 -0.206 0.000 2.015 530 F HA -0.284 4.219 4.527 -0.040 0.000 0.297 530 F C 2.776 178.468 175.800 -0.179 0.000 1.141 530 F CA 1.818 59.709 58.000 -0.181 0.000 1.192 530 F CB -0.612 38.269 39.000 -0.199 0.000 0.957 530 F HN 0.157 nan 8.300 nan 0.000 0.491 531 S N 0.393 116.110 115.700 0.027 0.000 2.335 531 S HA -0.133 4.313 4.470 -0.041 0.000 0.216 531 S C 1.299 175.626 174.600 -0.455 0.000 1.032 531 S CA 1.317 59.299 58.200 -0.364 0.000 1.000 531 S CB -0.786 61.937 63.200 -0.795 0.000 0.928 531 S HN 0.258 nan 8.310 nan 0.000 0.434 532 F N 1.593 121.519 119.950 -0.039 0.000 2.727 532 F HA 0.448 4.950 4.527 -0.041 0.000 0.302 532 F C 1.345 177.128 175.800 -0.030 0.000 1.097 532 F CA -0.391 57.589 58.000 -0.033 0.000 1.330 532 F CB -0.950 38.027 39.000 -0.038 0.000 1.084 532 F HN 0.153 nan 8.300 nan 0.000 0.578 533 S N 1.215 116.967 115.700 0.087 0.000 3.550 533 S HA -0.303 4.143 4.470 -0.041 0.000 0.372 533 S C 0.464 175.120 174.600 0.093 0.000 0.966 533 S CA 0.257 58.491 58.200 0.056 0.000 1.229 533 S CB -1.232 62.070 63.200 0.170 0.000 0.917 533 S HN 0.613 nan 8.310 nan 0.000 0.496 534 R N 2.003 122.478 120.500 -0.042 0.000 2.790 534 R HA 0.386 4.702 4.340 -0.041 0.000 0.274 534 R C -0.290 175.967 176.300 -0.072 0.000 1.334 534 R CA -0.608 55.499 56.100 0.012 0.000 1.543 534 R CB 0.045 30.334 30.300 -0.019 0.000 1.154 534 R HN 0.462 nan 8.270 nan 0.000 0.601 535 Y N -0.062 120.252 120.300 0.023 0.000 2.321 535 Y HA -0.045 4.483 4.550 -0.037 0.000 0.353 535 Y C 1.798 177.712 175.900 0.023 0.000 1.276 535 Y CA 1.018 59.136 58.100 0.030 0.000 1.545 535 Y CB 0.793 39.283 38.460 0.050 0.000 1.377 535 Y HN 0.605 nan 8.280 nan 0.000 0.650 536 S N -3.232 112.589 115.700 0.201 0.000 3.294 536 S HA 0.072 4.517 4.470 -0.041 0.000 0.195 536 S C 0.670 175.336 174.600 0.110 0.000 0.943 536 S CA 0.411 58.680 58.200 0.115 0.000 1.266 536 S CB -0.137 63.092 63.200 0.049 0.000 1.152 536 S HN 0.791 nan 8.310 nan 0.000 0.386 537 S N -0.545 115.236 115.700 0.135 0.000 1.977 537 S HA -0.001 4.445 4.470 -0.041 0.000 0.234 537 S C 0.536 175.191 174.600 0.093 0.000 0.848 537 S CA 0.549 58.844 58.200 0.159 0.000 1.004 537 S CB -1.084 62.180 63.200 0.107 0.000 1.054 537 S HN 0.334 nan 8.310 nan 0.000 0.540 538 K N 1.205 121.631 120.400 0.044 0.000 2.284 538 K HA 0.381 4.676 4.320 -0.041 0.000 0.198 538 K C 1.797 178.447 176.600 0.084 0.000 1.048 538 K CA 0.875 57.160 56.287 -0.004 0.000 0.987 538 K CB -0.313 32.181 32.500 -0.009 0.000 0.800 538 K HN 0.298 nan 8.250 nan 0.000 0.486 539 S N 1.778 117.540 115.700 0.103 0.000 2.368 539 S HA -0.120 4.325 4.470 -0.041 0.000 0.224 539 S C 1.338 176.098 174.600 0.267 0.000 1.029 539 S CA 1.235 59.503 58.200 0.115 0.000 0.988 539 S CB -0.065 63.163 63.200 0.046 0.000 0.838 539 S HN 0.258 nan 8.310 nan 0.000 0.462 540 D N 1.028 121.605 120.400 0.295 0.000 2.087 540 D HA -0.088 4.528 4.640 -0.041 0.000 0.192 540 D C 2.127 178.719 176.300 0.488 0.000 0.993 540 D CA 1.036 55.298 54.000 0.438 0.000 0.828 540 D CB -0.564 40.581 40.800 0.574 0.000 0.968 540 D HN 0.159 nan 8.370 nan 0.000 0.448 541 V N 1.426 121.410 119.914 0.117 0.000 2.278 541 V HA -0.248 3.848 4.120 -0.041 0.000 0.251 541 V C 2.226 178.481 176.094 0.268 0.000 1.062 541 V CA 1.745 63.957 62.300 -0.146 0.000 1.038 541 V CB -0.539 30.998 31.823 -0.476 0.000 0.646 541 V HN 0.411 nan 8.190 nan 0.000 0.447 542 W N 0.529 121.918 121.300 0.150 0.000 2.335 542 W HA -0.253 4.382 4.660 -0.042 0.000 0.311 542 W C 2.789 179.544 176.519 0.395 0.000 1.213 542 W CA 2.377 59.880 57.345 0.263 0.000 1.274 542 W CB -0.767 28.781 29.460 0.147 0.000 1.148 542 W HN 0.350 nan 8.180 nan 0.000 0.498 543 S N 0.164 116.298 115.700 0.722 0.000 2.359 543 S HA -0.259 4.187 4.470 -0.041 0.000 0.224 543 S C 1.870 176.833 174.600 0.605 0.000 1.035 543 S CA 1.651 60.269 58.200 0.698 0.000 1.018 543 S CB -1.091 62.455 63.200 0.577 0.000 0.876 543 S HN 0.270 nan 8.310 nan 0.000 0.448 544 F N 2.324 122.521 119.950 0.411 0.000 2.120 544 F HA -0.047 4.456 4.527 -0.040 0.000 0.300 544 F C 2.184 178.143 175.800 0.264 0.000 1.095 544 F CA 1.634 59.843 58.000 0.349 0.000 1.249 544 F CB -1.111 38.172 39.000 0.473 0.000 0.995 544 F HN 0.256 nan 8.300 nan 0.000 0.480 545 G N 0.003 108.881 108.800 0.129 0.000 2.469 545 G HA2 -0.258 3.678 3.960 -0.041 0.000 0.219 545 G HA3 -0.258 3.678 3.960 -0.041 0.000 0.219 545 G C 1.700 176.744 174.900 0.241 0.000 1.150 545 G CA 1.489 46.470 45.100 -0.198 0.000 0.763 545 G HN 0.380 nan 8.290 nan 0.000 0.561 546 V N 0.885 121.131 119.914 0.553 0.000 2.453 546 V HA -0.057 4.038 4.120 -0.041 0.000 0.247 546 V C 2.625 178.971 176.094 0.420 0.000 1.048 546 V CA 1.413 63.987 62.300 0.456 0.000 1.049 546 V CB -0.459 31.424 31.823 0.099 0.000 0.672 546 V HN 0.423 nan 8.190 nan 0.000 0.457 547 L N -0.559 120.895 121.223 0.385 0.000 1.989 547 L HA -0.260 4.056 4.340 -0.041 0.000 0.211 547 L C 2.511 179.459 176.870 0.130 0.000 1.071 547 L CA 2.077 57.100 54.840 0.306 0.000 0.749 547 L CB -0.236 41.937 42.059 0.190 0.000 0.890 547 L HN 0.236 nan 8.230 nan 0.000 0.431 548 M N -1.470 118.068 119.600 -0.104 0.000 2.108 548 M HA -0.320 4.136 4.480 -0.041 0.000 0.257 548 M C 2.072 178.489 176.300 0.196 0.000 1.071 548 M CA 2.577 57.831 55.300 -0.076 0.000 1.093 548 M CB -0.644 31.778 32.600 -0.295 0.000 1.345 548 M HN 0.558 nan 8.290 nan 0.000 0.403 549 W N 1.535 122.885 121.300 0.083 0.000 2.358 549 W HA -0.202 4.433 4.660 -0.041 0.000 0.303 549 W C 2.055 178.625 176.519 0.085 0.000 1.208 549 W CA 1.944 59.362 57.345 0.122 0.000 1.274 549 W CB -0.122 29.429 29.460 0.153 0.000 1.138 549 W HN 0.240 nan 8.180 nan 0.000 0.515 550 E N -0.468 119.915 120.200 0.305 0.000 2.110 550 E HA -0.218 4.108 4.350 -0.041 0.000 0.193 550 E C 2.099 178.658 176.600 -0.067 0.000 0.988 550 E CA 1.609 58.092 56.400 0.137 0.000 0.804 550 E CB -0.697 29.193 29.700 0.317 0.000 0.745 550 E HN 0.209 nan 8.360 nan 0.000 0.458 551 V N 0.931 120.807 119.914 -0.063 0.000 2.244 551 V HA -0.235 3.861 4.120 -0.041 0.000 0.244 551 V C 2.003 177.850 176.094 -0.411 0.000 1.042 551 V CA 1.791 63.940 62.300 -0.251 0.000 1.006 551 V CB -0.556 31.095 31.823 -0.288 0.000 0.641 551 V HN 0.156 nan 8.190 nan 0.000 0.446 552 F N 1.325 121.133 119.950 -0.237 0.000 2.269 552 F HA -0.140 4.363 4.527 -0.041 0.000 0.301 552 F C 2.599 178.207 175.800 -0.320 0.000 1.082 552 F CA 1.460 59.313 58.000 -0.245 0.000 1.360 552 F CB -0.605 38.273 39.000 -0.203 0.000 1.041 552 F HN 0.266 nan 8.300 nan 0.000 0.512 553 S N -0.835 114.618 115.700 -0.411 0.000 2.527 553 S HA -0.037 4.409 4.470 -0.041 0.000 0.222 553 S C 0.540 174.979 174.600 -0.269 0.000 0.985 553 S CA 0.308 58.195 58.200 -0.522 0.000 0.921 553 S CB -0.509 61.989 63.200 -1.170 0.000 0.772 553 S HN 0.489 nan 8.310 nan 0.000 0.529 554 E N 0.369 120.437 120.200 -0.219 0.000 2.298 554 E HA -0.108 4.217 4.350 -0.041 0.000 0.235 554 E C 0.457 177.036 176.600 -0.036 0.000 1.167 554 E CA 0.221 56.562 56.400 -0.099 0.000 0.708 554 E CB -1.971 27.742 29.700 0.021 0.000 1.236 554 E HN 0.993 nan 8.360 nan 0.000 0.386 555 G N 0.414 109.189 108.800 -0.042 0.000 2.171 555 G HA2 -0.330 3.605 3.960 -0.041 0.000 0.238 555 G HA3 -0.330 3.605 3.960 -0.041 0.000 0.238 555 G C 0.010 174.954 174.900 0.074 0.000 1.039 555 G CA 0.484 45.614 45.100 0.049 0.000 0.759 555 G HN 0.218 nan 8.290 nan 0.000 0.501 556 K N -0.387 120.022 120.400 0.015 0.000 2.098 556 K HA 0.601 4.896 4.320 -0.041 0.000 0.261 556 K C 0.959 177.780 176.600 0.367 0.000 0.987 556 K CA -0.875 55.480 56.287 0.114 0.000 0.916 556 K CB 0.936 33.412 32.500 -0.040 0.000 1.039 556 K HN 0.209 nan 8.250 nan 0.000 0.455 557 I N 5.534 126.310 120.570 0.343 0.000 2.363 557 I HA 0.102 4.248 4.170 -0.041 0.000 0.292 557 I C -1.876 174.391 176.117 0.250 0.000 1.075 557 I CA -1.970 59.515 61.300 0.310 0.000 1.333 557 I CB 0.466 38.597 38.000 0.219 0.000 1.415 557 I HN 0.297 nan 8.210 nan 0.000 0.502 558 P HA -0.039 nan 4.420 nan 0.000 0.267 558 P C -0.764 176.408 177.300 -0.212 0.000 1.209 558 P CA 0.191 62.897 63.100 -0.657 0.000 0.763 558 P CB 0.166 31.387 31.700 -0.798 0.000 0.816 559 Y N -0.338 119.738 120.300 -0.373 0.000 3.305 559 Y HA -0.268 4.258 4.550 -0.041 0.000 0.212 559 Y C 1.736 177.574 175.900 -0.104 0.000 1.248 559 Y CA 1.058 59.040 58.100 -0.197 0.000 1.359 559 Y CB -2.944 35.386 38.460 -0.215 0.000 1.407 559 Y HN 0.448 nan 8.280 nan 0.000 0.572 560 E N 1.501 121.749 120.200 0.080 0.000 2.035 560 E HA -0.267 4.058 4.350 -0.041 0.000 0.204 560 E C 0.576 177.216 176.600 0.066 0.000 1.025 560 E CA 1.569 58.024 56.400 0.091 0.000 0.835 560 E CB -0.088 29.680 29.700 0.114 0.000 0.764 560 E HN 0.564 nan 8.360 nan 0.000 0.457 561 N N 1.655 120.388 118.700 0.055 0.000 3.050 561 N HA 0.106 4.822 4.740 -0.041 0.000 0.289 561 N C -0.818 174.693 175.510 0.001 0.000 1.209 561 N CA 0.421 53.487 53.050 0.028 0.000 1.154 561 N CB 0.443 38.945 38.487 0.025 0.000 1.444 561 N HN 0.109 nan 8.380 nan 0.000 0.529 562 R N -0.855 119.643 120.500 -0.005 0.000 2.687 562 R HA 0.202 4.518 4.340 -0.041 0.000 0.265 562 R C -1.214 175.051 176.300 -0.057 0.000 1.048 562 R CA -0.495 55.580 56.100 -0.042 0.000 0.884 562 R CB 1.344 31.617 30.300 -0.045 0.000 1.258 562 R HN 0.128 nan 8.270 nan 0.000 0.469 563 S N 0.271 115.920 115.700 -0.085 0.000 2.578 563 S HA 0.239 4.685 4.470 -0.041 0.000 0.283 563 S C 0.677 175.192 174.600 -0.142 0.000 1.195 563 S CA -0.659 57.486 58.200 -0.091 0.000 1.050 563 S CB 0.852 64.003 63.200 -0.081 0.000 1.012 563 S HN 0.594 nan 8.310 nan 0.000 0.511 564 N N 2.197 120.817 118.700 -0.133 0.000 2.149 564 N HA -0.079 4.637 4.740 -0.041 0.000 0.188 564 N C 0.903 176.272 175.510 -0.236 0.000 1.019 564 N CA 1.161 54.098 53.050 -0.188 0.000 0.857 564 N CB -0.281 38.132 38.487 -0.124 0.000 0.997 564 N HN 0.487 nan 8.380 nan 0.000 0.426 565 S N 0.247 115.842 115.700 -0.174 0.000 2.743 565 S HA 0.062 4.507 4.470 -0.041 0.000 0.230 565 S C 1.197 175.695 174.600 -0.170 0.000 0.950 565 S CA -0.054 58.044 58.200 -0.171 0.000 0.976 565 S CB 0.403 63.532 63.200 -0.118 0.000 0.779 565 S HN 0.458 nan 8.310 nan 0.000 0.487 566 E N -0.083 120.000 120.200 -0.195 0.000 2.583 566 E HA 0.091 4.417 4.350 -0.041 0.000 0.204 566 E C 1.282 177.751 176.600 -0.220 0.000 0.860 566 E CA 0.227 56.521 56.400 -0.176 0.000 1.473 566 E CB 0.047 29.663 29.700 -0.139 0.000 1.469 566 E HN 0.183 nan 8.360 nan 0.000 0.788 567 V N 1.254 121.000 119.914 -0.279 0.000 2.358 567 V HA -0.194 3.902 4.120 -0.041 0.000 0.246 567 V C 2.307 178.172 176.094 -0.381 0.000 1.047 567 V CA 1.574 63.662 62.300 -0.353 0.000 1.035 567 V CB -0.112 31.397 31.823 -0.522 0.000 0.658 567 V HN 0.193 nan 8.190 nan 0.000 0.452 568 V N -0.164 119.436 119.914 -0.524 0.000 2.546 568 V HA -0.314 3.782 4.120 -0.041 0.000 0.254 568 V C 2.361 178.284 176.094 -0.285 0.000 1.076 568 V CA 2.282 64.194 62.300 -0.647 0.000 1.087 568 V CB -0.466 30.936 31.823 -0.700 0.000 0.674 568 V HN 0.651 nan 8.190 nan 0.000 0.470 569 E N -0.177 119.895 120.200 -0.212 0.000 2.008 569 E HA -0.191 4.135 4.350 -0.041 0.000 0.191 569 E C 1.997 178.564 176.600 -0.056 0.000 0.986 569 E CA 1.318 57.647 56.400 -0.119 0.000 0.807 569 E CB -0.084 29.543 29.700 -0.122 0.000 0.766 569 E HN 0.639 nan 8.360 nan 0.000 0.450 570 D N 0.496 120.851 120.400 -0.075 0.000 2.133 570 D HA -0.195 4.420 4.640 -0.041 0.000 0.195 570 D C 2.141 178.565 176.300 0.207 0.000 0.997 570 D CA 1.178 55.177 54.000 -0.001 0.000 0.840 570 D CB -0.146 40.528 40.800 -0.211 0.000 0.947 570 D HN 0.287 nan 8.370 nan 0.000 0.452 571 I N 1.089 121.776 120.570 0.196 0.000 2.163 571 I HA -0.228 3.918 4.170 -0.041 0.000 0.240 571 I C 2.638 178.896 176.117 0.235 0.000 1.081 571 I CA 0.740 62.215 61.300 0.292 0.000 1.353 571 I CB -0.203 38.016 38.000 0.364 0.000 1.054 571 I HN -0.141 nan 8.210 nan 0.000 0.407 572 S N -0.005 115.792 115.700 0.162 0.000 2.387 572 S HA -0.247 4.198 4.470 -0.041 0.000 0.230 572 S C 2.095 176.762 174.600 0.111 0.000 1.035 572 S CA 2.153 60.429 58.200 0.127 0.000 1.014 572 S CB -0.547 62.692 63.200 0.065 0.000 0.836 572 S HN 0.682 nan 8.310 nan 0.000 0.466 573 T N -1.739 112.879 114.554 0.106 0.000 3.085 573 T HA 0.301 4.626 4.350 -0.041 0.000 0.263 573 T C 1.302 176.075 174.700 0.120 0.000 1.127 573 T CA 1.364 63.522 62.100 0.096 0.000 1.103 573 T CB 0.121 69.035 68.868 0.077 0.000 0.921 573 T HN 0.590 nan 8.240 nan 0.000 0.510 574 G N 0.414 109.308 108.800 0.158 0.000 2.183 574 G HA2 -0.092 3.844 3.960 -0.041 0.000 0.168 574 G HA3 -0.092 3.844 3.960 -0.041 0.000 0.168 574 G C -0.196 174.792 174.900 0.146 0.000 1.008 574 G CA -0.208 44.976 45.100 0.141 0.000 0.677 574 G HN 0.664 nan 8.290 nan 0.000 0.498 575 F N 1.541 121.530 119.950 0.065 0.000 2.410 575 F HA 0.825 5.327 4.527 -0.041 0.000 0.334 575 F C 0.417 176.237 175.800 0.032 0.000 1.134 575 F CA -0.434 57.596 58.000 0.050 0.000 1.227 575 F CB 0.834 39.861 39.000 0.046 0.000 1.194 575 F HN 0.128 nan 8.300 nan 0.000 0.571 576 R N 3.370 123.162 120.500 -1.180 0.000 2.774 576 R HA 0.488 4.804 4.340 -0.041 0.000 0.272 576 R C -1.532 174.031 176.300 -1.229 0.000 1.000 576 R CA -0.967 54.593 56.100 -0.901 0.000 0.906 576 R CB 1.363 31.442 30.300 -0.368 0.000 1.227 576 R HN 0.782 nan 8.270 nan 0.000 0.468 577 L N 3.859 124.440 121.223 -1.070 0.000 2.540 577 L HA 0.076 4.391 4.340 -0.041 0.000 0.276 577 L C 0.171 176.872 176.870 -0.281 0.000 1.212 577 L CA 0.068 54.304 54.840 -1.007 0.000 0.893 577 L CB -0.065 41.022 42.059 -1.621 0.000 1.138 577 L HN 0.623 nan 8.230 nan 0.000 0.491 578 Y N 2.629 122.900 120.300 -0.049 0.000 2.459 578 Y HA 0.074 4.600 4.550 -0.040 0.000 0.349 578 Y C 0.314 176.341 175.900 0.213 0.000 1.266 578 Y CA -1.136 57.030 58.100 0.110 0.000 1.483 578 Y CB 0.176 38.688 38.460 0.087 0.000 1.362 578 Y HN 0.429 nan 8.280 nan 0.000 0.628 579 K N 5.289 125.662 120.400 -0.045 0.000 2.316 579 K HA 0.234 4.530 4.320 -0.041 0.000 0.289 579 K C -2.536 174.115 176.600 0.085 0.000 1.070 579 K CA -1.880 54.092 56.287 -0.525 0.000 0.928 579 K CB 0.132 31.758 32.500 -1.456 0.000 1.039 579 K HN 0.592 nan 8.250 nan 0.000 0.480 580 P HA -0.031 nan 4.420 nan 0.000 0.269 580 P C 0.072 177.398 177.300 0.044 0.000 1.209 580 P CA -0.046 63.113 63.100 0.097 0.000 0.776 580 P CB 0.674 32.246 31.700 -0.212 0.000 0.876 581 R N 2.378 122.913 120.500 0.058 0.000 2.103 581 R HA -0.131 4.184 4.340 -0.041 0.000 0.242 581 R C 1.918 178.241 176.300 0.038 0.000 1.142 581 R CA 1.403 57.514 56.100 0.019 0.000 0.960 581 R CB -1.285 29.022 30.300 0.012 0.000 0.858 581 R HN 0.350 nan 8.270 nan 0.000 0.439 582 L N 1.194 122.470 121.223 0.088 0.000 2.465 582 L HA 0.085 4.400 4.340 -0.041 0.000 0.224 582 L C 1.075 178.111 176.870 0.276 0.000 1.145 582 L CA 0.153 55.099 54.840 0.177 0.000 0.834 582 L CB -0.248 41.917 42.059 0.178 0.000 0.944 582 L HN 0.252 nan 8.230 nan 0.000 0.451 583 A N 0.392 123.275 122.820 0.105 0.000 2.354 583 A HA 0.370 4.666 4.320 -0.041 0.000 0.281 583 A C 0.712 178.195 177.584 -0.168 0.000 1.174 583 A CA -0.287 51.587 52.037 -0.271 0.000 0.828 583 A CB 0.224 18.996 19.000 -0.379 0.000 1.099 583 A HN 0.303 nan 8.150 nan 0.000 0.516 584 S N 1.809 117.413 115.700 -0.158 0.000 2.596 584 S HA 0.143 4.588 4.470 -0.041 0.000 0.260 584 S C 1.427 175.989 174.600 -0.064 0.000 1.336 584 S CA 0.428 58.592 58.200 -0.060 0.000 0.993 584 S CB 0.636 63.839 63.200 0.005 0.000 0.923 584 S HN 1.411 nan 8.310 nan 0.000 0.567 585 T N -0.690 113.832 114.554 -0.054 0.000 2.881 585 T HA -0.188 4.137 4.350 -0.041 0.000 0.270 585 T C 1.561 176.208 174.700 -0.088 0.000 1.068 585 T CA 1.488 63.548 62.100 -0.066 0.000 1.131 585 T CB -0.781 68.014 68.868 -0.122 0.000 0.871 585 T HN 0.737 nan 8.240 nan 0.000 0.479 586 H N -0.050 118.993 119.070 -0.046 0.000 2.428 586 H HA 0.145 4.677 4.556 -0.041 0.000 0.296 586 H C 2.456 177.721 175.328 -0.105 0.000 1.062 586 H CA 1.331 57.342 56.048 -0.062 0.000 1.350 586 H CB -0.236 29.498 29.762 -0.047 0.000 1.403 586 H HN 0.302 nan 8.280 nan 0.000 0.533 587 V N 0.501 120.396 119.914 -0.032 0.000 2.453 587 V HA -0.236 3.860 4.120 -0.041 0.000 0.247 587 V C 2.188 178.158 176.094 -0.206 0.000 1.048 587 V CA 1.348 63.525 62.300 -0.204 0.000 1.049 587 V CB -0.630 30.887 31.823 -0.510 0.000 0.672 587 V HN 0.328 nan 8.190 nan 0.000 0.457 588 Y N 1.086 121.213 120.300 -0.289 0.000 2.224 588 Y HA -0.264 4.262 4.550 -0.041 0.000 0.289 588 Y C 2.599 178.322 175.900 -0.295 0.000 1.146 588 Y CA 1.739 59.674 58.100 -0.274 0.000 1.182 588 Y CB -0.401 37.950 38.460 -0.181 0.000 0.983 588 Y HN 0.339 nan 8.280 nan 0.000 0.524 589 Q N -0.381 119.272 119.800 -0.244 0.000 2.096 589 Q HA -0.218 4.098 4.340 -0.041 0.000 0.204 589 Q C 2.282 178.021 176.000 -0.435 0.000 0.982 589 Q CA 2.126 57.713 55.803 -0.361 0.000 0.850 589 Q CB -0.239 28.379 28.738 -0.201 0.000 0.901 589 Q HN 0.526 nan 8.270 nan 0.000 0.422 590 I N -0.258 120.157 120.570 -0.259 0.000 2.439 590 I HA -0.236 3.909 4.170 -0.041 0.000 0.251 590 I C 2.151 178.027 176.117 -0.402 0.000 1.139 590 I CA 0.839 62.034 61.300 -0.174 0.000 1.438 590 I CB -0.128 37.830 38.000 -0.070 0.000 1.085 590 I HN 0.322 nan 8.210 nan 0.000 0.427 591 M N 0.198 119.406 119.600 -0.653 0.000 2.175 591 M HA -0.169 4.287 4.480 -0.041 0.000 0.264 591 M C 1.805 177.169 176.300 -1.560 0.000 1.063 591 M CA 1.562 56.137 55.300 -1.208 0.000 1.119 591 M CB -0.316 31.531 32.600 -1.256 0.000 1.377 591 M HN 0.199 nan 8.290 nan 0.000 0.415 592 N N -0.927 117.155 118.700 -1.029 0.000 2.494 592 N HA -0.102 4.614 4.740 -0.041 0.000 0.182 592 N C 1.320 176.572 175.510 -0.430 0.000 1.076 592 N CA 0.867 53.519 53.050 -0.663 0.000 0.908 592 N CB -0.091 38.023 38.487 -0.622 0.000 0.967 592 N HN 0.414 nan 8.380 nan 0.000 0.449 593 H N -0.696 118.129 119.070 -0.408 0.000 2.497 593 H HA 0.165 4.697 4.556 -0.041 0.000 0.282 593 H C 1.858 177.036 175.328 -0.250 0.000 1.003 593 H CA 0.283 56.179 56.048 -0.253 0.000 1.307 593 H CB 0.073 29.712 29.762 -0.205 0.000 1.437 593 H HN 0.202 nan 8.280 nan 0.000 0.544 594 C N -0.458 118.670 119.300 -0.286 0.000 2.485 594 C HA -0.043 4.393 4.460 -0.041 0.000 0.277 594 C C 1.654 176.483 174.990 -0.268 0.000 1.376 594 C CA -0.254 58.601 59.018 -0.272 0.000 1.759 594 C CB -0.969 26.538 27.740 -0.387 0.000 1.970 594 C HN 0.601 nan 8.230 nan 0.000 0.509 595 W N 1.752 122.730 121.300 -0.536 0.000 3.400 595 W HA 0.272 4.907 4.660 -0.042 0.000 0.347 595 W C 0.612 176.906 176.519 -0.376 0.000 1.218 595 W CA -0.778 55.979 57.345 -0.980 0.000 1.837 595 W CB -0.860 28.024 29.460 -0.960 0.000 1.067 595 W HN 0.215 nan 8.180 nan 0.000 0.701 596 K N 0.738 121.195 120.400 0.094 0.000 2.380 596 K HA -0.055 4.240 4.320 -0.041 0.000 0.267 596 K C 1.106 177.912 176.600 0.344 0.000 0.990 596 K CA 0.115 56.505 56.287 0.172 0.000 0.946 596 K CB 1.183 33.758 32.500 0.124 0.000 0.937 596 K HN 0.097 nan 8.250 nan 0.000 0.491 597 E N 1.877 122.241 120.200 0.272 0.000 2.106 597 E HA -0.121 4.204 4.350 -0.041 0.000 0.192 597 E C -0.198 176.489 176.600 0.146 0.000 0.984 597 E CA 1.042 57.594 56.400 0.252 0.000 0.806 597 E CB 0.316 30.113 29.700 0.161 0.000 0.750 597 E HN 0.277 nan 8.360 nan 0.000 0.458 598 R N 0.655 121.217 120.500 0.104 0.000 2.216 598 R HA 0.117 4.433 4.340 -0.041 0.000 0.332 598 R C -1.996 174.329 176.300 0.041 0.000 1.056 598 R CA -1.551 54.576 56.100 0.046 0.000 0.901 598 R CB 0.766 31.080 30.300 0.025 0.000 1.039 598 R HN 0.064 nan 8.270 nan 0.000 0.456 599 P HA -0.319 nan 4.420 nan 0.000 0.217 599 P C 1.017 178.309 177.300 -0.012 0.000 1.162 599 P CA 1.398 64.500 63.100 0.004 0.000 0.901 599 P CB 0.159 31.839 31.700 -0.033 0.000 0.793 600 E N -0.727 119.459 120.200 -0.024 0.000 2.463 600 E HA -0.199 4.127 4.350 -0.041 0.000 0.201 600 E C 0.615 177.196 176.600 -0.032 0.000 1.045 600 E CA 1.222 57.602 56.400 -0.032 0.000 0.872 600 E CB -0.894 28.786 29.700 -0.032 0.000 0.797 600 E HN 0.289 nan 8.360 nan 0.000 0.538 601 D N 0.655 121.046 120.400 -0.015 0.000 2.349 601 D HA 0.110 4.725 4.640 -0.041 0.000 0.214 601 D C 0.118 176.398 176.300 -0.033 0.000 1.063 601 D CA 0.020 54.011 54.000 -0.015 0.000 0.847 601 D CB 0.348 41.160 40.800 0.020 0.000 0.933 601 D HN 0.142 nan 8.370 nan 0.000 0.513 602 R N 1.110 121.590 120.500 -0.034 0.000 2.404 602 R HA 0.379 4.694 4.340 -0.041 0.000 0.291 602 R C -2.466 173.757 176.300 -0.129 0.000 1.025 602 R CA -1.580 54.482 56.100 -0.064 0.000 0.991 602 R CB 0.904 31.187 30.300 -0.028 0.000 1.053 602 R HN -0.141 nan 8.270 nan 0.000 0.479 603 P HA 0.070 nan 4.420 nan 0.000 0.275 603 P C -0.961 176.201 177.300 -0.229 0.000 1.227 603 P CA -0.109 62.874 63.100 -0.194 0.000 0.781 603 P CB 1.040 32.621 31.700 -0.199 0.000 0.906 604 A N 2.630 125.339 122.820 -0.186 0.000 2.351 604 A HA 0.236 4.532 4.320 -0.041 0.000 0.257 604 A C 0.944 178.404 177.584 -0.207 0.000 1.087 604 A CA -0.218 51.700 52.037 -0.198 0.000 0.798 604 A CB -0.563 18.378 19.000 -0.098 0.000 1.033 604 A HN 0.569 nan 8.150 nan 0.000 0.488 605 F N 1.251 121.127 119.950 -0.123 0.000 2.120 605 F HA -0.298 4.205 4.527 -0.040 0.000 0.300 605 F C 2.893 178.599 175.800 -0.156 0.000 1.095 605 F CA 2.234 60.118 58.000 -0.193 0.000 1.249 605 F CB -0.123 38.743 39.000 -0.223 0.000 0.995 605 F HN 0.692 nan 8.300 nan 0.000 0.480 606 S N 0.117 115.857 115.700 0.066 0.000 2.400 606 S HA -0.280 4.166 4.470 -0.041 0.000 0.232 606 S C 1.875 176.469 174.600 -0.009 0.000 1.025 606 S CA 1.341 59.549 58.200 0.014 0.000 0.993 606 S CB -0.592 62.608 63.200 -0.000 0.000 0.808 606 S HN 0.463 nan 8.310 nan 0.000 0.478 607 R N 0.874 121.354 120.500 -0.033 0.000 2.080 607 R HA 0.285 4.601 4.340 -0.041 0.000 0.222 607 R C 2.395 178.671 176.300 -0.041 0.000 1.107 607 R CA 0.702 56.773 56.100 -0.049 0.000 0.980 607 R CB -0.532 29.720 30.300 -0.081 0.000 0.879 607 R HN 0.392 nan 8.270 nan 0.000 0.439 608 L N 0.794 121.988 121.223 -0.048 0.000 2.043 608 L HA -0.212 4.104 4.340 -0.041 0.000 0.212 608 L C 2.275 179.159 176.870 0.023 0.000 1.075 608 L CA 1.009 55.839 54.840 -0.016 0.000 0.752 608 L CB -0.459 41.574 42.059 -0.044 0.000 0.891 608 L HN 0.333 nan 8.230 nan 0.000 0.432 609 L N -0.046 121.185 121.223 0.013 0.000 2.042 609 L HA -0.222 4.094 4.340 -0.041 0.000 0.210 609 L C 2.567 179.449 176.870 0.020 0.000 1.076 609 L CA 1.809 56.660 54.840 0.018 0.000 0.749 609 L CB -0.528 41.532 42.059 0.001 0.000 0.893 609 L HN 0.071 nan 8.230 nan 0.000 0.432 610 R N -0.975 119.529 120.500 0.007 0.000 2.115 610 R HA -0.020 4.296 4.340 -0.041 0.000 0.226 610 R C 2.272 178.572 176.300 -0.001 0.000 1.100 610 R CA 1.071 57.172 56.100 0.001 0.000 0.980 610 R CB -0.356 29.939 30.300 -0.008 0.000 0.875 610 R HN 0.510 nan 8.270 nan 0.000 0.445 611 Q N -0.145 119.655 119.800 -0.001 0.000 2.119 611 Q HA -0.034 4.282 4.340 -0.041 0.000 0.201 611 Q C 1.817 177.821 176.000 0.007 0.000 0.972 611 Q CA 1.077 56.878 55.803 -0.003 0.000 0.847 611 Q CB 0.020 28.758 28.738 0.000 0.000 0.903 611 Q HN 0.306 nan 8.270 nan 0.000 0.433 612 L N -0.269 120.976 121.223 0.036 0.000 2.217 612 L HA -0.081 4.235 4.340 -0.041 0.000 0.211 612 L C 2.367 179.261 176.870 0.039 0.000 1.107 612 L CA 0.625 55.499 54.840 0.057 0.000 0.783 612 L CB -0.410 41.720 42.059 0.118 0.000 0.919 612 L HN 0.193 nan 8.230 nan 0.000 0.442 613 A N 0.032 122.868 122.820 0.027 0.000 1.898 613 A HA -0.197 4.098 4.320 -0.041 0.000 0.216 613 A C 2.170 179.754 177.584 0.001 0.000 1.181 613 A CA 1.451 53.499 52.037 0.018 0.000 0.620 613 A CB -0.316 18.693 19.000 0.014 0.000 0.819 613 A HN 0.382 nan 8.150 nan 0.000 0.442 614 E N -0.193 119.998 120.200 -0.015 0.000 2.031 614 E HA -0.145 4.181 4.350 -0.041 0.000 0.193 614 E C 1.894 178.457 176.600 -0.062 0.000 0.994 614 E CA 1.295 57.672 56.400 -0.039 0.000 0.800 614 E CB -0.281 29.387 29.700 -0.052 0.000 0.752 614 E HN 0.674 nan 8.360 nan 0.000 0.447 615 I N 1.088 121.614 120.570 -0.073 0.000 2.099 615 I HA -0.336 3.810 4.170 -0.041 0.000 0.239 615 I C 2.577 178.671 176.117 -0.038 0.000 1.066 615 I CA 1.132 62.374 61.300 -0.097 0.000 1.324 615 I CB -0.491 37.471 38.000 -0.063 0.000 1.037 615 I HN 0.123 nan 8.210 nan 0.000 0.401 616 A N 0.353 123.175 122.820 0.003 0.000 1.971 616 A HA -0.226 4.069 4.320 -0.041 0.000 0.222 616 A C 1.230 178.823 177.584 0.015 0.000 1.182 616 A CA 1.499 53.553 52.037 0.028 0.000 0.649 616 A CB -0.875 18.150 19.000 0.042 0.000 0.818 616 A HN 0.558 nan 8.150 nan 0.000 0.458 617 E N -0.040 120.158 120.200 -0.002 0.000 1.814 617 E HA 0.396 4.721 4.350 -0.041 0.000 0.264 617 E C 0.258 176.850 176.600 -0.014 0.000 1.179 617 E CA 0.312 56.709 56.400 -0.004 0.000 0.972 617 E CB 0.146 29.841 29.700 -0.007 0.000 1.077 617 E HN 0.460 nan 8.360 nan 0.000 0.417 618 S N 1.528 117.227 115.700 -0.002 0.000 4.159 618 S HA -0.101 4.345 4.470 -0.041 0.000 0.602 618 S C 0.199 174.803 174.600 0.007 0.000 1.865 618 S CA 0.266 58.466 58.200 -0.000 0.000 4.249 618 S CB -1.390 61.803 63.200 -0.012 0.000 0.202 618 S HN 0.740 nan 8.310 nan 0.000 0.455 619 G N 0.000 108.795 108.800 -0.009 0.000 5.446 619 G HA2 0.000 3.936 3.960 -0.041 0.000 0.244 619 G HA3 0.000 3.936 3.960 -0.041 0.000 0.244 619 G CA 0.000 45.110 45.100 0.016 0.000 0.502 619 G HN 0.000 nan 8.290 nan 0.000 0.925