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 1ijq_1_A DATA FIRST_RESID 377 DATA SEQUENCE IAYLFFTNRH EVRKMTLDRS EYTSLIPNLR NVVALDTEVA SNRIYWSDLS DATA SEQUENCE QRMICSTQLX XXXXXXXYDT VISRDIQAPD GLAVDWIHSN IYWTDSVLGT DATA SEQUENCE VSVADTKGVK RKTLFRENGS KPRAIVVDPV HGFMYWTDWG TPAKIKKGGL DATA SEQUENCE NGVDIYSLVT ENIQWPNGIT LDLLSGRLYW VDSKLHSISS IDVNGGNRKT DATA SEQUENCE ILEDEKRLAH PFSLAVFEDK VFWTDIINEA IFSANRLTGS DVNLLAENLL DATA SEQUENCE SPEDMVLFHN LTQPRGVNWC ERTTLSNGGc QYLCLPAPQI NPHSPKFTcA DATA SEQUENCE CPDGMLLARD MRSCLT 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 377 I HA 0.000 nan 4.170 nan 0.000 0.288 377 I C 0.000 175.980 176.117 -0.229 0.000 1.063 377 I CA 0.000 61.230 61.300 -0.116 0.000 1.566 377 I CB 0.000 37.858 38.000 -0.236 0.000 1.214 378 A N 5.334 127.982 122.820 -0.287 0.000 2.327 378 A HA 0.842 5.161 4.320 -0.002 0.000 0.283 378 A C -1.560 175.653 177.584 -0.619 0.000 1.127 378 A CA 0.068 51.845 52.037 -0.433 0.000 0.810 378 A CB 0.438 18.867 19.000 -0.951 0.000 1.066 378 A HN 0.550 nan 8.150 nan 0.000 0.492 379 Y N 0.231 120.419 120.300 -0.187 0.000 2.570 379 Y HA 0.585 5.134 4.550 -0.002 0.000 0.345 379 Y C -0.157 175.592 175.900 -0.252 0.000 1.014 379 Y CA -0.670 57.352 58.100 -0.131 0.000 1.063 379 Y CB 1.949 40.425 38.460 0.027 0.000 1.272 379 Y HN 0.522 nan 8.280 nan 0.000 0.477 380 L N 2.941 124.193 121.223 0.048 0.000 2.307 380 L HA 0.488 4.827 4.340 -0.002 0.000 0.284 380 L C -1.348 175.722 176.870 0.334 0.000 1.023 380 L CA -0.569 54.287 54.840 0.025 0.000 0.810 380 L CB 0.789 42.824 42.059 -0.040 0.000 1.231 380 L HN 0.392 nan 8.230 nan 0.000 0.423 381 F N 3.793 123.797 119.950 0.089 0.000 2.458 381 F HA 0.602 5.128 4.527 -0.002 0.000 0.336 381 F C -0.082 175.784 175.800 0.109 0.000 1.114 381 F CA -1.583 56.413 58.000 -0.007 0.000 0.987 381 F CB 1.421 40.368 39.000 -0.088 0.000 1.130 381 F HN 0.204 nan 8.300 nan 0.000 0.458 382 F N -0.914 119.076 119.950 0.066 0.000 2.631 382 F HA 0.701 5.227 4.527 -0.002 0.000 0.308 382 F C -0.412 175.357 175.800 -0.052 0.000 1.097 382 F CA -1.429 56.581 58.000 0.017 0.000 0.952 382 F CB 0.989 39.984 39.000 -0.009 0.000 1.307 382 F HN 0.405 nan 8.300 nan 0.000 0.450 383 T N -0.406 114.231 114.554 0.139 0.000 2.907 383 T HA 0.323 4.672 4.350 -0.002 0.000 0.298 383 T C -0.366 174.350 174.700 0.026 0.000 1.017 383 T CA -0.371 61.722 62.100 -0.011 0.000 1.118 383 T CB 0.991 69.881 68.868 0.037 0.000 0.948 383 T HN 0.777 nan 8.240 nan 0.000 0.531 384 N N 1.131 119.761 118.700 -0.116 0.000 2.622 384 N HA 0.205 4.944 4.740 -0.002 0.000 0.304 384 N C 0.774 176.180 175.510 -0.172 0.000 1.844 384 N CA -0.342 52.658 53.050 -0.084 0.000 0.886 384 N CB -0.240 38.178 38.487 -0.116 0.000 1.366 384 N HN 0.909 nan 8.380 nan 0.000 0.491 385 R N -0.542 119.836 120.500 -0.204 0.000 1.247 385 R HA -0.317 4.022 4.340 -0.002 0.000 0.031 385 R C -0.312 175.758 176.300 -0.384 0.000 0.958 385 R CA 2.618 58.507 56.100 -0.352 0.000 1.979 385 R CB -1.339 28.624 30.300 -0.561 0.000 0.185 385 R HN 0.572 nan 8.270 nan 0.000 0.728 386 H N 1.101 120.116 119.070 -0.091 0.000 2.542 386 H HA 0.322 4.877 4.556 -0.002 0.000 0.283 386 H C -0.042 175.188 175.328 -0.162 0.000 1.059 386 H CA 0.381 56.369 56.048 -0.100 0.000 1.162 386 H CB 0.401 30.118 29.762 -0.075 0.000 1.539 386 H HN 0.512 nan 8.280 nan 0.000 0.543 387 E N -1.204 118.900 120.200 -0.159 0.000 2.411 387 E HA 0.308 4.657 4.350 -0.002 0.000 0.279 387 E C -1.817 174.557 176.600 -0.377 0.000 1.132 387 E CA -0.941 55.292 56.400 -0.279 0.000 0.876 387 E CB 1.132 30.694 29.700 -0.230 0.000 1.335 387 E HN -0.098 nan 8.360 nan 0.000 0.436 388 V N 1.336 120.958 119.914 -0.487 0.000 2.398 388 V HA 0.473 4.592 4.120 -0.002 0.000 0.286 388 V C 0.050 175.773 176.094 -0.617 0.000 1.026 388 V CA -0.563 61.419 62.300 -0.529 0.000 0.868 388 V CB 1.172 32.669 31.823 -0.545 0.000 0.982 388 V HN 0.514 nan 8.190 nan 0.000 0.443 389 R N 3.205 123.205 120.500 -0.833 0.000 2.573 389 R HA 0.661 5.000 4.340 -0.002 0.000 0.272 389 R C -0.478 175.373 176.300 -0.749 0.000 1.009 389 R CA -0.842 54.727 56.100 -0.884 0.000 1.059 389 R CB 1.866 31.415 30.300 -1.251 0.000 1.112 389 R HN 0.662 nan 8.270 nan 0.000 0.517 390 K N 2.506 122.622 120.400 -0.472 0.000 2.426 390 K HA 0.578 4.897 4.320 -0.002 0.000 0.251 390 K C -1.231 175.371 176.600 0.003 0.000 0.941 390 K CA -0.666 55.519 56.287 -0.170 0.000 0.808 390 K CB 1.683 33.981 32.500 -0.337 0.000 1.265 390 K HN 0.668 nan 8.250 nan 0.000 0.432 391 M N -0.127 119.611 119.600 0.229 0.000 2.643 391 M HA 0.312 4.791 4.480 -0.002 0.000 0.276 391 M C -0.535 175.982 176.300 0.362 0.000 1.200 391 M CA -0.876 54.604 55.300 0.300 0.000 0.863 391 M CB 1.609 34.352 32.600 0.238 0.000 1.711 391 M HN 0.673 nan 8.290 nan 0.000 0.492 392 T N -0.859 113.865 114.554 0.282 0.000 2.753 392 T HA 0.469 4.818 4.350 -0.002 0.000 0.309 392 T C 0.932 175.626 174.700 -0.009 0.000 1.043 392 T CA -0.751 61.374 62.100 0.042 0.000 0.964 392 T CB 0.452 69.304 68.868 -0.027 0.000 1.206 392 T HN 0.730 nan 8.240 nan 0.000 0.528 393 L N 0.307 121.478 121.223 -0.088 0.000 2.558 393 L HA 0.201 4.540 4.340 -0.002 0.000 0.225 393 L C 0.923 177.831 176.870 0.065 0.000 1.128 393 L CA 0.497 55.313 54.840 -0.040 0.000 0.868 393 L CB -0.562 41.482 42.059 -0.026 0.000 1.006 393 L HN 0.775 nan 8.230 nan 0.000 0.454 394 D N -1.111 119.316 120.400 0.044 0.000 2.643 394 D HA 0.091 4.730 4.640 -0.002 0.000 0.244 394 D C 0.165 176.491 176.300 0.044 0.000 1.257 394 D CA -0.615 53.414 54.000 0.048 0.000 0.831 394 D CB 0.110 40.928 40.800 0.029 0.000 1.043 394 D HN -0.075 nan 8.370 nan 0.000 0.488 395 R N -0.123 120.425 120.500 0.080 0.000 3.264 395 R HA -0.151 4.188 4.340 -0.002 0.000 0.251 395 R C -0.741 175.550 176.300 -0.015 0.000 0.971 395 R CA 0.989 57.129 56.100 0.066 0.000 0.658 395 R CB -2.297 27.997 30.300 -0.009 0.000 1.095 395 R HN 0.602 nan 8.270 nan 0.000 0.443 396 S N -1.817 113.931 115.700 0.079 0.000 2.651 396 S HA 0.468 4.937 4.470 -0.002 0.000 0.279 396 S C -0.155 174.559 174.600 0.189 0.000 1.148 396 S CA -0.971 57.266 58.200 0.061 0.000 0.837 396 S CB 2.156 65.380 63.200 0.040 0.000 1.138 396 S HN 0.307 nan 8.310 nan 0.000 0.478 397 E N -0.392 119.902 120.200 0.155 0.000 2.297 397 E HA -0.215 4.134 4.350 -0.002 0.000 0.228 397 E C -1.176 175.579 176.600 0.258 0.000 1.213 397 E CA 0.498 57.015 56.400 0.194 0.000 0.712 397 E CB -1.671 28.193 29.700 0.273 0.000 1.202 397 E HN 0.627 nan 8.360 nan 0.000 0.376 398 Y N 0.270 120.591 120.300 0.035 0.000 2.496 398 Y HA 0.157 4.707 4.550 -0.002 0.000 0.334 398 Y C 1.135 177.012 175.900 -0.038 0.000 1.080 398 Y CA 0.408 58.516 58.100 0.014 0.000 1.355 398 Y CB 1.202 39.670 38.460 0.014 0.000 1.193 398 Y HN 0.047 nan 8.280 nan 0.000 0.523 399 T N 2.149 116.697 114.554 -0.011 0.000 2.821 399 T HA 0.199 4.548 4.350 -0.002 0.000 0.306 399 T C -1.266 173.303 174.700 -0.218 0.000 1.313 399 T CA -0.743 61.300 62.100 -0.095 0.000 1.012 399 T CB 1.578 70.375 68.868 -0.117 0.000 1.298 399 T HN 0.388 nan 8.240 nan 0.000 0.502 400 S N 2.588 118.162 115.700 -0.210 0.000 2.409 400 S HA 0.322 4.791 4.470 -0.002 0.000 0.308 400 S C 1.044 175.454 174.600 -0.316 0.000 1.080 400 S CA -0.715 57.322 58.200 -0.272 0.000 1.081 400 S CB 0.110 63.188 63.200 -0.202 0.000 1.009 400 S HN 0.594 nan 8.310 nan 0.000 0.502 401 L N 6.377 127.337 121.223 -0.439 0.000 2.044 401 L HA 0.365 4.704 4.340 -0.002 0.000 0.205 401 L C 0.142 176.747 176.870 -0.442 0.000 1.075 401 L CA 1.617 56.151 54.840 -0.510 0.000 0.747 401 L CB 0.067 41.651 42.059 -0.791 0.000 0.903 401 L HN 0.622 nan 8.230 nan 0.000 0.435 402 I N 1.953 122.228 120.570 -0.491 0.000 2.464 402 I HA 0.365 4.534 4.170 -0.002 0.000 0.277 402 I C -2.457 173.424 176.117 -0.394 0.000 1.040 402 I CA -2.127 58.874 61.300 -0.498 0.000 1.153 402 I CB 0.669 38.155 38.000 -0.857 0.000 1.274 402 I HN 0.069 nan 8.210 nan 0.000 0.469 403 P HA 0.316 nan 4.420 nan 0.000 0.281 403 P C -0.293 176.984 177.300 -0.039 0.000 1.281 403 P CA -0.302 62.717 63.100 -0.135 0.000 0.811 403 P CB 0.854 32.496 31.700 -0.097 0.000 1.154 404 N N -1.822 116.860 118.700 -0.031 0.000 2.754 404 N HA -0.128 4.611 4.740 -0.002 0.000 0.248 404 N C -0.365 175.185 175.510 0.067 0.000 1.093 404 N CA 0.773 53.835 53.050 0.020 0.000 0.699 404 N CB -1.991 36.513 38.487 0.029 0.000 1.016 404 N HN 0.414 nan 8.380 nan 0.000 0.552 405 L N -0.377 120.844 121.223 -0.004 0.000 2.400 405 L HA 0.400 4.739 4.340 -0.002 0.000 0.264 405 L C 1.817 178.737 176.870 0.083 0.000 1.061 405 L CA -0.714 54.127 54.840 0.003 0.000 0.799 405 L CB 0.895 42.840 42.059 -0.191 0.000 1.240 405 L HN -0.030 nan 8.230 nan 0.000 0.461 406 R N -0.041 120.522 120.500 0.105 0.000 2.167 406 R HA 0.140 4.479 4.340 -0.002 0.000 0.195 406 R C 0.129 176.499 176.300 0.117 0.000 1.027 406 R CA 0.210 56.400 56.100 0.150 0.000 1.114 406 R CB 0.331 30.701 30.300 0.115 0.000 1.075 406 R HN 0.509 nan 8.270 nan 0.000 0.538 407 N N 0.611 119.346 118.700 0.058 0.000 2.732 407 N HA 0.032 4.771 4.740 -0.002 0.000 0.230 407 N C -1.785 173.746 175.510 0.034 0.000 1.487 407 N CA -0.100 52.957 53.050 0.012 0.000 0.765 407 N CB 1.200 39.708 38.487 0.036 0.000 1.384 407 N HN -0.097 nan 8.380 nan 0.000 0.530 408 V N 1.875 121.790 119.914 0.001 0.000 2.530 408 V HA 0.345 4.464 4.120 -0.002 0.000 0.282 408 V C 1.024 177.145 176.094 0.045 0.000 1.048 408 V CA 0.171 62.498 62.300 0.046 0.000 0.997 408 V CB 1.174 32.962 31.823 -0.059 0.000 0.987 408 V HN 0.306 nan 8.190 nan 0.000 0.477 409 V N 3.641 123.619 119.914 0.107 0.000 3.451 409 V HA 0.834 4.953 4.120 -0.002 0.000 0.288 409 V C 0.308 176.501 176.094 0.165 0.000 1.502 409 V CA 0.557 62.929 62.300 0.120 0.000 1.026 409 V CB -0.082 31.817 31.823 0.127 0.000 0.840 409 V HN 1.265 nan 8.190 nan 0.000 0.437 410 A N 1.122 124.052 122.820 0.184 0.000 2.606 410 A HA 0.940 5.259 4.320 -0.002 0.000 0.293 410 A C -1.427 176.303 177.584 0.243 0.000 1.082 410 A CA -0.255 51.910 52.037 0.212 0.000 0.685 410 A CB 2.330 21.456 19.000 0.210 0.000 1.284 410 A HN 1.524 nan 8.150 nan 0.000 0.408 411 L N -0.738 120.637 121.223 0.254 0.000 2.568 411 L HA 1.056 5.395 4.340 -0.002 0.000 0.257 411 L C -1.472 175.578 176.870 0.300 0.000 1.024 411 L CA -0.272 54.744 54.840 0.294 0.000 0.854 411 L CB 2.211 44.423 42.059 0.255 0.000 1.460 411 L HN 0.699 nan 8.230 nan 0.000 0.409 412 D N -0.766 119.844 120.400 0.350 0.000 2.639 412 D HA 0.769 5.408 4.640 -0.002 0.000 0.271 412 D C -1.527 175.038 176.300 0.442 0.000 1.254 412 D CA 0.712 54.920 54.000 0.348 0.000 0.810 412 D CB 2.433 43.411 40.800 0.297 0.000 1.351 412 D HN 1.090 nan 8.370 nan 0.000 0.427 413 T N -2.167 112.638 114.554 0.418 0.000 2.864 413 T HA 0.680 5.029 4.350 -0.002 0.000 0.299 413 T C -1.002 173.951 174.700 0.420 0.000 1.166 413 T CA -0.806 61.587 62.100 0.488 0.000 1.007 413 T CB 1.596 70.792 68.868 0.548 0.000 1.219 413 T HN 0.220 nan 8.240 nan 0.000 0.506 414 E N 1.293 121.760 120.200 0.446 0.000 2.101 414 E HA 0.406 4.755 4.350 -0.002 0.000 0.260 414 E C 0.841 177.587 176.600 0.244 0.000 0.897 414 E CA -0.607 55.994 56.400 0.334 0.000 0.744 414 E CB 1.623 31.547 29.700 0.373 0.000 1.140 414 E HN 0.464 nan 8.360 nan 0.000 0.419 415 V N 2.592 122.526 119.914 0.033 0.000 2.261 415 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 415 V C 2.146 178.198 176.094 -0.070 0.000 1.047 415 V CA 2.505 64.695 62.300 -0.184 0.000 1.015 415 V CB -0.477 31.001 31.823 -0.576 0.000 0.642 415 V HN 0.772 nan 8.190 nan 0.000 0.446 416 A N -0.543 122.245 122.820 -0.054 0.000 1.969 416 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 416 A C 2.333 179.955 177.584 0.064 0.000 1.169 416 A CA 2.073 54.108 52.037 -0.005 0.000 0.635 416 A CB -0.508 18.495 19.000 0.005 0.000 0.810 416 A HN 0.515 nan 8.150 nan 0.000 0.445 417 S N -0.617 115.148 115.700 0.110 0.000 2.558 417 S HA 0.051 4.520 4.470 -0.002 0.000 0.217 417 S C 0.603 175.289 174.600 0.144 0.000 0.975 417 S CA 0.392 58.666 58.200 0.123 0.000 0.912 417 S CB -0.237 63.050 63.200 0.145 0.000 0.776 417 S HN 0.663 nan 8.310 nan 0.000 0.526 418 N N 1.697 120.517 118.700 0.200 0.000 2.738 418 N HA -0.158 4.581 4.740 -0.002 0.000 0.249 418 N C -0.678 174.934 175.510 0.169 0.000 1.047 418 N CA 0.556 53.749 53.050 0.239 0.000 0.707 418 N CB -0.872 37.712 38.487 0.162 0.000 0.937 418 N HN 0.459 nan 8.380 nan 0.000 0.545 419 R N 0.202 120.823 120.500 0.201 0.000 2.562 419 R HA 0.644 4.983 4.340 -0.002 0.000 0.298 419 R C -0.265 176.103 176.300 0.114 0.000 0.961 419 R CA -0.820 55.333 56.100 0.088 0.000 0.881 419 R CB 1.975 32.313 30.300 0.064 0.000 1.159 419 R HN 0.295 nan 8.270 nan 0.000 0.450 420 I N 2.012 122.557 120.570 -0.042 0.000 2.530 420 I HA 0.428 4.597 4.170 -0.002 0.000 0.297 420 I C -1.440 174.621 176.117 -0.094 0.000 1.011 420 I CA -0.790 60.561 61.300 0.085 0.000 1.107 420 I CB 1.257 39.307 38.000 0.083 0.000 1.285 420 I HN 0.536 nan 8.210 nan 0.000 0.436 421 Y N 5.412 125.853 120.300 0.235 0.000 2.446 421 Y HA 0.599 5.148 4.550 -0.002 0.000 0.345 421 Y C -0.923 175.126 175.900 0.249 0.000 0.984 421 Y CA -0.387 57.775 58.100 0.104 0.000 1.058 421 Y CB 1.601 40.094 38.460 0.055 0.000 1.220 421 Y HN 0.669 nan 8.280 nan 0.000 0.455 422 W N -0.555 120.787 121.300 0.069 0.000 3.075 422 W HA 0.810 5.469 4.660 -0.001 0.000 0.334 422 W C -1.914 174.603 176.519 -0.003 0.000 1.243 422 W CA -1.219 56.139 57.345 0.021 0.000 1.170 422 W CB 1.013 30.437 29.460 -0.061 0.000 1.452 422 W HN 0.269 nan 8.180 nan 0.000 0.572 423 S N 2.004 117.833 115.700 0.215 0.000 2.433 423 S HA 0.251 4.720 4.470 -0.002 0.000 0.310 423 S C -1.413 173.304 174.600 0.195 0.000 1.097 423 S CA -0.420 57.833 58.200 0.089 0.000 1.103 423 S CB 0.769 64.025 63.200 0.094 0.000 0.992 423 S HN 0.436 nan 8.310 nan 0.000 0.469 424 D N 3.009 123.490 120.400 0.135 0.000 2.425 424 D HA 0.281 4.920 4.640 -0.002 0.000 0.240 424 D C 0.615 176.968 176.300 0.088 0.000 1.080 424 D CA -0.480 53.624 54.000 0.174 0.000 0.836 424 D CB 1.166 42.125 40.800 0.266 0.000 1.125 424 D HN 0.395 nan 8.370 nan 0.000 0.525 425 L N 2.655 123.928 121.223 0.082 0.000 2.554 425 L HA -0.061 4.278 4.340 -0.002 0.000 0.226 425 L C 2.372 179.276 176.870 0.057 0.000 1.137 425 L CA 0.204 55.082 54.840 0.063 0.000 0.863 425 L CB -0.310 41.789 42.059 0.067 0.000 0.985 425 L HN 0.344 nan 8.230 nan 0.000 0.451 426 S N 0.221 115.959 115.700 0.065 0.000 2.356 426 S HA -0.262 4.207 4.470 -0.002 0.000 0.223 426 S C 1.713 176.342 174.600 0.048 0.000 1.032 426 S CA 1.134 59.370 58.200 0.059 0.000 1.005 426 S CB -0.190 63.053 63.200 0.072 0.000 0.867 426 S HN 0.534 nan 8.310 nan 0.000 0.449 427 Q N -0.233 119.594 119.800 0.045 0.000 2.171 427 Q HA 0.436 4.775 4.340 -0.002 0.000 0.218 427 Q C -0.542 175.466 176.000 0.014 0.000 0.822 427 Q CA -0.348 55.472 55.803 0.029 0.000 0.987 427 Q CB 0.543 29.298 28.738 0.029 0.000 1.144 427 Q HN 0.479 nan 8.270 nan 0.000 0.494 428 R N 1.083 121.592 120.500 0.016 0.000 2.994 428 R HA -0.171 4.168 4.340 -0.002 0.000 0.267 428 R C -1.294 174.981 176.300 -0.043 0.000 0.914 428 R CA 0.630 56.730 56.100 -0.001 0.000 0.668 428 R CB -0.994 29.311 30.300 0.010 0.000 1.524 428 R HN 0.234 nan 8.270 nan 0.000 0.478 429 M N 1.985 121.544 119.600 -0.068 0.000 2.569 429 M HA 0.479 4.958 4.480 -0.002 0.000 0.279 429 M C -0.483 175.688 176.300 -0.215 0.000 1.253 429 M CA -0.937 54.278 55.300 -0.141 0.000 0.867 429 M CB 2.301 34.829 32.600 -0.120 0.000 1.727 429 M HN 0.078 nan 8.290 nan 0.000 0.467 430 I N 1.165 121.548 120.570 -0.311 0.000 2.354 430 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 430 I C -0.810 175.043 176.117 -0.441 0.000 0.989 430 I CA -0.497 60.577 61.300 -0.377 0.000 1.188 430 I CB 1.263 38.999 38.000 -0.440 0.000 1.342 430 I HN 0.671 nan 8.210 nan 0.000 0.457 431 C N 3.408 122.269 119.300 -0.730 0.000 2.913 431 C HA 0.891 5.350 4.460 -0.002 0.000 0.322 431 C C 0.092 174.394 174.990 -1.146 0.000 1.292 431 C CA -0.576 57.849 59.018 -0.989 0.000 1.649 431 C CB 1.691 28.519 27.740 -1.521 0.000 2.139 431 C HN 0.854 nan 8.230 nan 0.000 0.475 432 S N -0.394 114.730 115.700 -0.960 0.000 2.596 432 S HA 0.845 5.314 4.470 -0.002 0.000 0.270 432 S C -1.168 173.220 174.600 -0.353 0.000 1.155 432 S CA -0.428 57.315 58.200 -0.763 0.000 0.827 432 S CB 1.831 64.571 63.200 -0.766 0.000 1.130 432 S HN 1.014 nan 8.310 nan 0.000 0.467 433 T N 0.522 114.991 114.554 -0.142 0.000 2.932 433 T HA 0.517 4.866 4.350 -0.002 0.000 0.318 433 T C -1.933 172.752 174.700 -0.026 0.000 1.265 433 T CA -0.317 61.809 62.100 0.043 0.000 1.036 433 T CB 1.934 70.958 68.868 0.261 0.000 1.209 433 T HN 0.818 nan 8.240 nan 0.000 0.484 434 Q N 4.146 123.948 119.800 0.003 0.000 2.322 434 Q HA 0.582 4.921 4.340 -0.002 0.000 0.256 434 Q C -0.593 175.412 176.000 0.009 0.000 0.960 434 Q CA -0.281 55.522 55.803 0.001 0.000 0.934 434 Q CB 0.245 28.988 28.738 0.009 0.000 1.200 434 Q HN 0.645 nan 8.270 nan 0.000 0.435 445 D N 1.785 122.227 120.400 0.070 0.000 2.177 445 D HA 0.460 5.099 4.640 -0.002 0.000 0.247 445 D C -0.200 176.017 176.300 -0.138 0.000 1.063 445 D CA -0.241 53.732 54.000 -0.044 0.000 0.867 445 D CB 1.883 42.645 40.800 -0.063 0.000 1.168 445 D HN 0.354 nan 8.370 nan 0.000 0.445 446 T N 1.263 115.755 114.554 -0.104 0.000 2.749 446 T HA 0.232 4.581 4.350 -0.002 0.000 0.295 446 T C 1.486 176.107 174.700 -0.132 0.000 0.936 446 T CA -0.546 61.472 62.100 -0.136 0.000 1.060 446 T CB 1.344 70.159 68.868 -0.088 0.000 0.904 446 T HN 0.052 nan 8.240 nan 0.000 0.500 447 V N 3.375 123.183 119.914 -0.176 0.000 2.403 447 V HA 0.229 4.348 4.120 -0.002 0.000 0.239 447 V C 0.617 176.614 176.094 -0.162 0.000 1.041 447 V CA 0.612 62.829 62.300 -0.138 0.000 1.051 447 V CB 0.081 31.832 31.823 -0.120 0.000 0.704 447 V HN 0.684 nan 8.190 nan 0.000 0.472 448 I N 0.746 121.170 120.570 -0.242 0.000 2.498 448 I HA 0.393 4.562 4.170 -0.002 0.000 0.290 448 I C 0.398 176.397 176.117 -0.197 0.000 1.032 448 I CA 0.233 61.382 61.300 -0.252 0.000 1.073 448 I CB 1.622 39.329 38.000 -0.490 0.000 1.251 448 I HN 0.332 nan 8.210 nan 0.000 0.426 449 S N 4.914 120.544 115.700 -0.117 0.000 2.817 449 S HA 0.257 4.726 4.470 -0.002 0.000 0.262 449 S C 0.302 174.877 174.600 -0.041 0.000 1.051 449 S CA -0.602 57.550 58.200 -0.081 0.000 1.185 449 S CB 0.534 63.698 63.200 -0.061 0.000 1.152 449 S HN 0.748 nan 8.310 nan 0.000 0.653 450 R N 0.586 121.071 120.500 -0.024 0.000 2.854 450 R HA 0.572 4.911 4.340 -0.002 0.000 0.271 450 R C -1.375 174.948 176.300 0.039 0.000 0.996 450 R CA -0.346 55.759 56.100 0.008 0.000 0.961 450 R CB 0.215 30.524 30.300 0.015 0.000 1.182 450 R HN -0.074 nan 8.270 nan 0.000 0.479 451 D N 0.709 121.139 120.400 0.050 0.000 2.697 451 D HA -0.202 4.437 4.640 -0.002 0.000 0.238 451 D C -0.649 175.722 176.300 0.119 0.000 1.152 451 D CA 1.348 55.394 54.000 0.077 0.000 0.666 451 D CB -0.666 40.185 40.800 0.086 0.000 1.037 451 D HN 0.559 nan 8.370 nan 0.000 0.423 452 I N -0.112 120.512 120.570 0.090 0.000 2.607 452 I HA 0.060 4.229 4.170 -0.002 0.000 0.290 452 I C 0.456 176.620 176.117 0.078 0.000 1.129 452 I CA -0.523 60.839 61.300 0.103 0.000 1.042 452 I CB 1.704 39.716 38.000 0.021 0.000 1.242 452 I HN -0.227 nan 8.210 nan 0.000 0.421 453 Q N 5.317 125.178 119.800 0.101 0.000 2.627 453 Q HA 0.469 4.808 4.340 -0.002 0.000 0.201 453 Q C -0.118 175.935 176.000 0.089 0.000 0.912 453 Q CA 0.481 56.334 55.803 0.082 0.000 0.877 453 Q CB 0.797 29.584 28.738 0.080 0.000 1.125 453 Q HN 0.690 nan 8.270 nan 0.000 0.637 454 A N 2.411 125.300 122.820 0.116 0.000 3.007 454 A HA 0.422 4.741 4.320 -0.002 0.000 0.314 454 A C -2.580 175.102 177.584 0.163 0.000 1.153 454 A CA -1.104 51.007 52.037 0.123 0.000 0.780 454 A CB 0.718 19.791 19.000 0.122 0.000 1.258 454 A HN -0.061 nan 8.150 nan 0.000 0.460 455 P HA 0.223 nan 4.420 nan 0.000 0.268 455 P C -0.543 176.873 177.300 0.194 0.000 1.541 455 P CA 0.310 63.543 63.100 0.221 0.000 1.093 455 P CB 0.805 32.563 31.700 0.097 0.000 1.551 456 D N 1.546 122.075 120.400 0.216 0.000 2.339 456 D HA 0.150 4.789 4.640 -0.002 0.000 0.217 456 D C 1.123 177.556 176.300 0.222 0.000 1.050 456 D CA 0.695 54.820 54.000 0.209 0.000 0.856 456 D CB 0.475 41.405 40.800 0.218 0.000 0.922 456 D HN 0.383 nan 8.370 nan 0.000 0.518 457 G N 0.098 109.042 108.800 0.240 0.000 2.731 457 G HA2 0.602 4.561 3.960 -0.002 0.000 0.298 457 G HA3 0.602 4.561 3.960 -0.002 0.000 0.298 457 G C -1.278 173.786 174.900 0.275 0.000 1.424 457 G CA -0.547 44.701 45.100 0.247 0.000 1.029 457 G HN 0.011 nan 8.290 nan 0.000 0.518 458 L N 0.732 122.115 121.223 0.265 0.000 2.370 458 L HA 0.884 5.223 4.340 -0.002 0.000 0.266 458 L C -0.044 176.989 176.870 0.271 0.000 1.002 458 L CA -1.163 53.842 54.840 0.275 0.000 0.818 458 L CB 2.530 44.730 42.059 0.235 0.000 1.325 458 L HN 0.741 nan 8.230 nan 0.000 0.418 459 A N 2.296 125.287 122.820 0.285 0.000 2.442 459 A HA 0.683 5.002 4.320 -0.002 0.000 0.284 459 A C -1.216 176.546 177.584 0.297 0.000 1.058 459 A CA -0.404 51.806 52.037 0.289 0.000 0.738 459 A CB 1.532 20.695 19.000 0.273 0.000 1.242 459 A HN 0.320 nan 8.150 nan 0.000 0.421 460 V N 2.510 122.581 119.914 0.261 0.000 2.439 460 V HA 0.307 4.426 4.120 -0.002 0.000 0.282 460 V C -0.153 176.141 176.094 0.332 0.000 1.039 460 V CA -0.480 61.936 62.300 0.194 0.000 0.913 460 V CB 1.676 33.507 31.823 0.015 0.000 0.983 460 V HN 0.888 nan 8.190 nan 0.000 0.460 461 D N 4.438 124.988 120.400 0.250 0.000 2.393 461 D HA 0.062 4.701 4.640 -0.002 0.000 0.232 461 D C 0.781 177.120 176.300 0.064 0.000 1.192 461 D CA -0.685 53.366 54.000 0.085 0.000 0.882 461 D CB 0.784 41.683 40.800 0.165 0.000 1.038 461 D HN 0.645 nan 8.370 nan 0.000 0.499 462 W N 4.252 125.619 121.300 0.111 0.000 2.800 462 W HA 0.157 4.816 4.660 -0.001 0.000 0.249 462 W C 1.072 177.600 176.519 0.016 0.000 1.294 462 W CA -0.129 57.260 57.345 0.072 0.000 1.402 462 W CB -0.487 29.018 29.460 0.075 0.000 1.126 462 W HN 0.242 nan 8.180 nan 0.000 0.652 463 I N 0.342 120.611 120.570 -0.502 0.000 2.429 463 I HA -0.112 4.057 4.170 -0.002 0.000 0.247 463 I C 1.726 177.566 176.117 -0.461 0.000 1.099 463 I CA 1.075 62.084 61.300 -0.486 0.000 1.422 463 I CB -0.407 37.169 38.000 -0.706 0.000 1.112 463 I HN -0.007 nan 8.210 nan 0.000 0.430 464 H N -0.056 118.933 119.070 -0.135 0.000 2.575 464 H HA 0.219 4.774 4.556 -0.002 0.000 0.267 464 H C 0.474 175.779 175.328 -0.039 0.000 0.966 464 H CA 0.121 56.125 56.048 -0.073 0.000 1.165 464 H CB 0.419 30.154 29.762 -0.045 0.000 1.433 464 H HN 0.038 nan 8.280 nan 0.000 0.544 465 S N 1.626 117.364 115.700 0.063 0.000 3.711 465 S HA -0.162 4.307 4.470 -0.002 0.000 0.374 465 S C -0.612 174.007 174.600 0.033 0.000 0.969 465 S CA 0.166 58.403 58.200 0.062 0.000 1.198 465 S CB -1.321 61.912 63.200 0.054 0.000 0.903 465 S HN 0.526 nan 8.310 nan 0.000 0.493 466 N N 0.695 119.416 118.700 0.035 0.000 2.240 466 N HA 0.668 5.407 4.740 -0.002 0.000 0.302 466 N C -0.617 174.862 175.510 -0.051 0.000 1.106 466 N CA -0.571 52.450 53.050 -0.050 0.000 0.778 466 N CB 1.784 40.207 38.487 -0.107 0.000 1.431 466 N HN 0.464 nan 8.380 nan 0.000 0.479 467 I N 1.427 121.921 120.570 -0.126 0.000 2.433 467 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 467 I C -1.197 174.917 176.117 -0.006 0.000 1.001 467 I CA -0.715 60.564 61.300 -0.035 0.000 1.119 467 I CB 0.883 38.809 38.000 -0.124 0.000 1.289 467 I HN 0.410 nan 8.210 nan 0.000 0.438 468 Y N 5.919 126.315 120.300 0.159 0.000 2.409 468 Y HA 0.539 5.088 4.550 -0.002 0.000 0.339 468 Y C -0.775 175.295 175.900 0.282 0.000 1.033 468 Y CA -0.264 57.913 58.100 0.127 0.000 1.094 468 Y CB 1.533 40.008 38.460 0.026 0.000 1.210 468 Y HN 0.640 nan 8.280 nan 0.000 0.456 469 W N 0.685 122.032 121.300 0.078 0.000 3.167 469 W HA 0.710 5.369 4.660 -0.002 0.000 0.324 469 W C -1.521 174.996 176.519 -0.002 0.000 1.230 469 W CA -1.301 56.073 57.345 0.048 0.000 1.184 469 W CB 0.589 30.067 29.460 0.030 0.000 1.414 469 W HN 0.547 nan 8.180 nan 0.000 0.551 470 T N -0.194 114.466 114.554 0.177 0.000 2.934 470 T HA 0.446 4.795 4.350 -0.002 0.000 0.283 470 T C -1.187 173.632 174.700 0.197 0.000 1.005 470 T CA -0.479 61.641 62.100 0.033 0.000 1.041 470 T CB 1.889 70.799 68.868 0.070 0.000 1.042 470 T HN 0.585 nan 8.240 nan 0.000 0.505 471 D N 0.703 121.168 120.400 0.108 0.000 2.402 471 D HA 0.221 4.860 4.640 -0.002 0.000 0.252 471 D C 1.149 177.512 176.300 0.105 0.000 1.294 471 D CA -0.469 53.632 54.000 0.169 0.000 0.948 471 D CB 1.614 42.529 40.800 0.192 0.000 1.202 471 D HN 0.593 nan 8.370 nan 0.000 0.561 472 S N 1.434 117.212 115.700 0.129 0.000 2.447 472 S HA -0.092 4.377 4.470 -0.002 0.000 0.233 472 S C 1.788 176.413 174.600 0.041 0.000 1.006 472 S CA 0.645 58.900 58.200 0.092 0.000 0.957 472 S CB 0.061 63.362 63.200 0.169 0.000 0.773 472 S HN 0.287 nan 8.310 nan 0.000 0.507 473 V N 1.688 121.639 119.914 0.062 0.000 2.446 473 V HA 0.096 4.215 4.120 -0.002 0.000 0.244 473 V C 2.339 178.450 176.094 0.029 0.000 1.039 473 V CA 1.255 63.580 62.300 0.041 0.000 1.045 473 V CB -0.610 31.248 31.823 0.058 0.000 0.681 473 V HN 0.464 nan 8.190 nan 0.000 0.459 474 L N 0.470 121.719 121.223 0.043 0.000 2.395 474 L HA 0.225 4.564 4.340 -0.002 0.000 0.218 474 L C 1.677 178.556 176.870 0.016 0.000 1.130 474 L CA 0.942 55.801 54.840 0.032 0.000 0.826 474 L CB -0.680 41.406 42.059 0.045 0.000 0.941 474 L HN 0.576 nan 8.230 nan 0.000 0.451 475 G N 1.354 110.162 108.800 0.013 0.000 2.198 475 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.257 475 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.257 475 G C 0.236 175.142 174.900 0.009 0.000 1.042 475 G CA 0.414 45.520 45.100 0.010 0.000 0.791 475 G HN 0.429 nan 8.290 nan 0.000 0.502 476 T N -3.420 111.119 114.554 -0.025 0.000 2.916 476 T HA 0.775 5.124 4.350 -0.002 0.000 0.292 476 T C -0.557 174.020 174.700 -0.206 0.000 1.055 476 T CA -0.641 61.407 62.100 -0.086 0.000 1.009 476 T CB 3.152 71.954 68.868 -0.110 0.000 1.118 476 T HN 0.882 nan 8.240 nan 0.000 0.497 477 V N 1.681 121.428 119.914 -0.278 0.000 2.487 477 V HA 0.716 4.835 4.120 -0.002 0.000 0.298 477 V C -0.290 175.516 176.094 -0.480 0.000 1.028 477 V CA -0.560 61.477 62.300 -0.438 0.000 0.860 477 V CB 1.690 33.157 31.823 -0.594 0.000 0.991 477 V HN 1.152 nan 8.190 nan 0.000 0.427 478 S N 2.573 117.814 115.700 -0.764 0.000 2.632 478 S HA 0.825 5.294 4.470 -0.002 0.000 0.289 478 S C -0.986 173.068 174.600 -0.910 0.000 1.115 478 S CA -0.624 56.989 58.200 -0.978 0.000 0.889 478 S CB 2.413 64.576 63.200 -1.728 0.000 1.116 478 S HN 0.617 nan 8.310 nan 0.000 0.486 479 V N 0.553 120.035 119.914 -0.720 0.000 2.925 479 V HA 0.959 5.078 4.120 -0.002 0.000 0.311 479 V C -1.195 174.751 176.094 -0.246 0.000 1.104 479 V CA -0.364 61.562 62.300 -0.623 0.000 0.954 479 V CB 1.692 33.027 31.823 -0.812 0.000 1.022 479 V HN 1.204 nan 8.190 nan 0.000 0.427 480 A N 3.628 126.408 122.820 -0.068 0.000 2.587 480 A HA 0.779 5.098 4.320 -0.002 0.000 0.293 480 A C -0.993 176.544 177.584 -0.078 0.000 1.087 480 A CA -0.299 51.746 52.037 0.013 0.000 0.692 480 A CB 1.529 20.645 19.000 0.194 0.000 1.291 480 A HN 1.141 nan 8.150 nan 0.000 0.407 481 D N -0.263 120.088 120.400 -0.081 0.000 2.361 481 D HA 0.272 4.911 4.640 -0.002 0.000 0.239 481 D C 1.217 177.500 176.300 -0.029 0.000 1.200 481 D CA 0.461 54.420 54.000 -0.068 0.000 0.915 481 D CB 0.260 41.016 40.800 -0.073 0.000 1.170 481 D HN 0.535 nan 8.370 nan 0.000 0.444 482 T N -2.350 112.203 114.554 -0.003 0.000 3.098 482 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 482 T C 1.120 175.882 174.700 0.103 0.000 1.145 482 T CA 0.381 62.516 62.100 0.057 0.000 1.092 482 T CB -0.137 68.809 68.868 0.130 0.000 0.908 482 T HN 0.282 nan 8.240 nan 0.000 0.526 483 K N 0.707 121.132 120.400 0.042 0.000 2.374 483 K HA 0.321 4.640 4.320 -0.002 0.000 0.196 483 K C 1.654 178.251 176.600 -0.005 0.000 1.023 483 K CA 0.530 56.830 56.287 0.021 0.000 1.103 483 K CB 0.043 32.549 32.500 0.010 0.000 0.848 483 K HN 0.517 nan 8.250 nan 0.000 0.528 484 G N 1.464 110.257 108.800 -0.012 0.000 2.153 484 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.252 484 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.252 484 G C 0.939 175.835 174.900 -0.007 0.000 0.994 484 G CA 0.531 45.620 45.100 -0.019 0.000 0.698 484 G HN 0.141 nan 8.290 nan 0.000 0.521 485 V N -0.380 119.524 119.914 -0.017 0.000 2.323 485 V HA 0.097 4.216 4.120 -0.002 0.000 0.244 485 V C 1.621 177.711 176.094 -0.006 0.000 1.041 485 V CA 2.240 64.533 62.300 -0.012 0.000 1.025 485 V CB -0.170 31.637 31.823 -0.027 0.000 0.656 485 V HN 0.475 nan 8.190 nan 0.000 0.451 486 K N 0.456 120.810 120.400 -0.076 0.000 2.207 486 K HA 0.693 5.012 4.320 -0.002 0.000 0.255 486 K C -0.353 176.219 176.600 -0.047 0.000 0.941 486 K CA -0.584 55.610 56.287 -0.156 0.000 0.825 486 K CB 2.476 34.624 32.500 -0.588 0.000 1.119 486 K HN 0.178 nan 8.250 nan 0.000 0.430 487 R N 1.642 122.208 120.500 0.110 0.000 2.710 487 R HA 0.377 4.716 4.340 -0.002 0.000 0.270 487 R C -1.897 174.482 176.300 0.132 0.000 1.021 487 R CA -0.795 55.367 56.100 0.104 0.000 0.889 487 R CB 2.063 32.468 30.300 0.175 0.000 1.243 487 R HN 0.639 nan 8.270 nan 0.000 0.464 488 K N 1.358 121.752 120.400 -0.011 0.000 2.543 488 K HA 0.291 4.610 4.320 -0.002 0.000 0.255 488 K C -1.577 174.906 176.600 -0.195 0.000 0.934 488 K CA -0.572 55.680 56.287 -0.059 0.000 0.810 488 K CB 2.454 34.928 32.500 -0.043 0.000 1.315 488 K HN 0.633 nan 8.250 nan 0.000 0.433 489 T N 5.113 119.560 114.554 -0.177 0.000 2.727 489 T HA 0.186 4.535 4.350 -0.002 0.000 0.295 489 T C 1.381 175.920 174.700 -0.269 0.000 0.915 489 T CA -0.249 61.710 62.100 -0.236 0.000 1.066 489 T CB 0.330 69.106 68.868 -0.152 0.000 0.891 489 T HN 0.469 nan 8.240 nan 0.000 0.516 490 L N 2.060 123.064 121.223 -0.366 0.000 2.084 490 L HA 0.278 4.617 4.340 -0.002 0.000 0.202 490 L C 0.029 176.444 176.870 -0.758 0.000 1.074 490 L CA 1.025 55.520 54.840 -0.574 0.000 0.757 490 L CB 0.012 41.704 42.059 -0.613 0.000 0.918 490 L HN 0.475 nan 8.230 nan 0.000 0.444 491 F N -0.993 118.869 119.950 -0.146 0.000 2.563 491 F HA 0.599 5.125 4.527 -0.001 0.000 0.316 491 F C 0.015 175.762 175.800 -0.087 0.000 1.076 491 F CA -0.809 57.142 58.000 -0.080 0.000 0.921 491 F CB 1.602 40.575 39.000 -0.044 0.000 1.209 491 F HN -0.207 nan 8.300 nan 0.000 0.462 492 R N 1.921 122.516 120.500 0.157 0.000 2.564 492 R HA 0.456 4.795 4.340 -0.002 0.000 0.284 492 R C -1.779 174.572 176.300 0.086 0.000 1.031 492 R CA -0.477 55.668 56.100 0.074 0.000 0.904 492 R CB 2.034 32.347 30.300 0.022 0.000 1.199 492 R HN 0.890 nan 8.270 nan 0.000 0.443 493 E N 3.878 124.117 120.200 0.065 0.000 2.361 493 E HA 0.201 4.550 4.350 -0.002 0.000 0.270 493 E C -1.191 175.423 176.600 0.024 0.000 0.911 493 E CA -0.739 55.691 56.400 0.050 0.000 0.818 493 E CB 0.982 30.719 29.700 0.061 0.000 1.332 493 E HN 0.548 nan 8.360 nan 0.000 0.402 494 N N 2.119 120.828 118.700 0.015 0.000 2.454 494 N HA 0.094 4.833 4.740 -0.002 0.000 0.260 494 N C 0.928 176.433 175.510 -0.009 0.000 1.218 494 N CA 1.679 54.730 53.050 0.003 0.000 0.904 494 N CB 1.298 39.787 38.487 0.003 0.000 1.065 494 N HN 0.920 nan 8.380 nan 0.000 0.462 495 G N 0.722 109.507 108.800 -0.024 0.000 2.217 495 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.246 495 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.246 495 G C 0.314 175.169 174.900 -0.076 0.000 0.990 495 G CA 0.470 45.542 45.100 -0.048 0.000 0.627 495 G HN 0.807 nan 8.290 nan 0.000 0.522 496 S N -0.416 115.253 115.700 -0.052 0.000 2.600 496 S HA 0.637 5.106 4.470 -0.002 0.000 0.265 496 S C 0.153 174.682 174.600 -0.120 0.000 1.325 496 S CA 0.248 58.412 58.200 -0.060 0.000 1.002 496 S CB 1.524 64.733 63.200 0.014 0.000 0.921 496 S HN 0.404 nan 8.310 nan 0.000 0.554 497 K N 1.595 121.889 120.400 -0.177 0.000 2.954 497 K HA 0.319 4.638 4.320 -0.002 0.000 0.171 497 K C -2.811 173.767 176.600 -0.038 0.000 1.079 497 K CA -1.724 54.389 56.287 -0.290 0.000 0.908 497 K CB 1.117 33.040 32.500 -0.962 0.000 1.142 497 K HN 0.529 nan 8.250 nan 0.000 0.613 498 P HA 0.016 nan 4.420 nan 0.000 0.268 498 P C -0.194 177.269 177.300 0.271 0.000 1.204 498 P CA -0.010 63.250 63.100 0.265 0.000 0.768 498 P CB 1.538 33.330 31.700 0.155 0.000 0.842 499 R N 2.941 123.650 120.500 0.348 0.000 2.834 499 R HA 0.431 4.770 4.340 -0.002 0.000 0.120 499 R C 0.028 176.491 176.300 0.273 0.000 1.716 499 R CA 0.165 56.456 56.100 0.320 0.000 1.406 499 R CB -0.197 30.322 30.300 0.365 0.000 1.249 499 R HN 0.501 nan 8.270 nan 0.000 0.451 500 A N 1.889 124.868 122.820 0.265 0.000 2.340 500 A HA 0.612 4.931 4.320 -0.002 0.000 0.268 500 A C -0.320 177.447 177.584 0.305 0.000 1.100 500 A CA -0.246 51.946 52.037 0.258 0.000 0.803 500 A CB 0.300 19.439 19.000 0.232 0.000 1.043 500 A HN 0.498 nan 8.150 nan 0.000 0.488 501 I N 1.768 122.512 120.570 0.290 0.000 2.752 501 I HA 0.627 4.796 4.170 -0.002 0.000 0.295 501 I C -1.191 175.102 176.117 0.293 0.000 1.219 501 I CA -0.818 60.670 61.300 0.313 0.000 1.030 501 I CB 2.211 40.355 38.000 0.240 0.000 1.259 501 I HN 0.697 nan 8.210 nan 0.000 0.423 502 V N 5.187 125.291 119.914 0.317 0.000 3.007 502 V HA 0.858 4.977 4.120 -0.002 0.000 0.311 502 V C -0.878 175.397 176.094 0.301 0.000 1.120 502 V CA -0.627 61.863 62.300 0.317 0.000 0.980 502 V CB 1.320 33.342 31.823 0.331 0.000 1.033 502 V HN 0.643 nan 8.190 nan 0.000 0.429 503 V N -0.925 119.156 119.914 0.278 0.000 2.864 503 V HA 0.835 4.954 4.120 -0.002 0.000 0.314 503 V C -1.012 175.251 176.094 0.282 0.000 1.073 503 V CA -0.313 62.091 62.300 0.173 0.000 0.956 503 V CB 1.934 33.743 31.823 -0.023 0.000 1.023 503 V HN 1.057 nan 8.190 nan 0.000 0.435 504 D N 3.358 123.907 120.400 0.248 0.000 2.404 504 D HA 0.499 5.138 4.640 -0.002 0.000 0.267 504 D C -2.166 174.222 176.300 0.146 0.000 1.194 504 D CA -1.991 52.193 54.000 0.307 0.000 0.910 504 D CB 2.206 43.311 40.800 0.509 0.000 1.090 504 D HN 0.386 nan 8.370 nan 0.000 0.511 505 P HA -0.001 nan 4.420 nan 0.000 0.241 505 P C 1.313 178.619 177.300 0.011 0.000 1.191 505 P CA 0.134 63.176 63.100 -0.097 0.000 0.771 505 P CB 0.711 32.167 31.700 -0.405 0.000 0.929 506 V N -0.875 119.036 119.914 -0.005 0.000 2.725 506 V HA -0.102 4.017 4.120 -0.002 0.000 0.247 506 V C 1.674 177.665 176.094 -0.170 0.000 1.058 506 V CA 1.724 63.968 62.300 -0.093 0.000 1.080 506 V CB -1.212 30.495 31.823 -0.193 0.000 0.713 506 V HN 0.200 nan 8.190 nan 0.000 0.465 507 H N -0.548 118.650 119.070 0.214 0.000 2.705 507 H HA 0.432 4.987 4.556 -0.002 0.000 0.269 507 H C 1.678 177.051 175.328 0.076 0.000 0.998 507 H CA 0.600 56.782 56.048 0.222 0.000 1.193 507 H CB 0.696 30.672 29.762 0.356 0.000 1.485 507 H HN 0.425 nan 8.280 nan 0.000 0.521 508 G N 0.183 109.033 108.800 0.083 0.000 2.137 508 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.237 508 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.237 508 G C -0.386 174.298 174.900 -0.360 0.000 1.002 508 G CA -0.074 44.932 45.100 -0.156 0.000 0.702 508 G HN 0.216 nan 8.290 nan 0.000 0.515 509 F N -0.107 119.860 119.950 0.027 0.000 2.593 509 F HA 0.853 5.379 4.527 -0.002 0.000 0.320 509 F C 0.576 176.251 175.800 -0.208 0.000 1.060 509 F CA -0.952 56.975 58.000 -0.122 0.000 0.940 509 F CB 1.783 40.676 39.000 -0.179 0.000 1.268 509 F HN 0.222 nan 8.300 nan 0.000 0.475 510 M N 1.127 120.661 119.600 -0.110 0.000 2.572 510 M HA 0.703 5.182 4.480 -0.002 0.000 0.299 510 M C -2.264 173.862 176.300 -0.291 0.000 1.205 510 M CA -0.789 54.445 55.300 -0.110 0.000 0.876 510 M CB 2.845 35.388 32.600 -0.094 0.000 1.728 510 M HN 0.516 nan 8.290 nan 0.000 0.458 511 Y N 0.682 121.133 120.300 0.251 0.000 2.406 511 Y HA 0.734 5.283 4.550 -0.001 0.000 0.340 511 Y C -1.318 174.755 175.900 0.290 0.000 0.975 511 Y CA -0.360 57.819 58.100 0.133 0.000 1.056 511 Y CB 1.608 40.075 38.460 0.011 0.000 1.210 511 Y HN 0.950 nan 8.280 nan 0.000 0.448 512 W N 0.643 121.970 121.300 0.044 0.000 3.118 512 W HA 0.769 5.428 4.660 -0.002 0.000 0.328 512 W C -1.329 175.187 176.519 -0.005 0.000 1.239 512 W CA -1.387 55.984 57.345 0.043 0.000 1.176 512 W CB 0.702 30.184 29.460 0.036 0.000 1.433 512 W HN 0.561 nan 8.180 nan 0.000 0.562 513 T N -0.018 114.666 114.554 0.216 0.000 2.922 513 T HA 0.461 4.810 4.350 -0.002 0.000 0.285 513 T C -1.165 173.664 174.700 0.215 0.000 1.005 513 T CA -0.358 61.796 62.100 0.091 0.000 1.061 513 T CB 1.761 70.703 68.868 0.124 0.000 1.007 513 T HN 0.596 nan 8.240 nan 0.000 0.502 514 D N 1.584 122.059 120.400 0.124 0.000 2.602 514 D HA 0.172 4.811 4.640 -0.002 0.000 0.245 514 D C -0.133 176.274 176.300 0.178 0.000 1.325 514 D CA -0.862 53.230 54.000 0.154 0.000 0.952 514 D CB 0.835 41.671 40.800 0.060 0.000 1.317 514 D HN 0.833 nan 8.370 nan 0.000 0.577 515 W N 3.767 125.104 121.300 0.060 0.000 3.194 515 W HA 0.520 5.179 4.660 -0.001 0.000 0.408 515 W C 0.056 176.640 176.519 0.107 0.000 1.072 515 W CA -0.747 56.654 57.345 0.093 0.000 1.953 515 W CB -0.691 28.805 29.460 0.060 0.000 1.091 515 W HN 0.281 nan 8.180 nan 0.000 0.699 516 G N 1.943 110.640 108.800 -0.171 0.000 2.516 516 G HA2 0.327 4.286 3.960 -0.002 0.000 0.276 516 G HA3 0.327 4.286 3.960 -0.002 0.000 0.276 516 G C -0.295 174.594 174.900 -0.018 0.000 1.390 516 G CA 0.004 44.984 45.100 -0.199 0.000 1.050 516 G HN 0.089 nan 8.290 nan 0.000 0.519 517 T N 0.296 114.835 114.554 -0.025 0.000 3.042 517 T HA 0.599 4.948 4.350 -0.002 0.000 0.356 517 T C -2.546 172.152 174.700 -0.002 0.000 1.233 517 T CA -1.169 60.938 62.100 0.012 0.000 1.038 517 T CB 1.095 69.977 68.868 0.023 0.000 1.089 517 T HN 0.354 nan 8.240 nan 0.000 0.531 518 P HA 0.742 nan 4.420 nan 0.000 0.292 518 P C -0.661 176.641 177.300 0.004 0.000 1.300 518 P CA -0.757 62.345 63.100 0.002 0.000 0.900 518 P CB 1.302 32.995 31.700 -0.011 0.000 1.139 519 A N 2.175 125.011 122.820 0.027 0.000 2.271 519 A HA 0.758 5.077 4.320 -0.002 0.000 0.288 519 A C 0.054 177.617 177.584 -0.034 0.000 1.094 519 A CA -0.111 51.949 52.037 0.038 0.000 0.828 519 A CB 0.451 19.522 19.000 0.118 0.000 1.091 519 A HN 0.724 nan 8.150 nan 0.000 0.493 520 K N -0.261 120.093 120.400 -0.077 0.000 2.735 520 K HA 0.449 4.768 4.320 -0.002 0.000 0.295 520 K C -1.924 174.505 176.600 -0.285 0.000 1.052 520 K CA -0.567 55.608 56.287 -0.187 0.000 0.853 520 K CB 0.671 33.046 32.500 -0.209 0.000 1.535 520 K HN 0.460 nan 8.250 nan 0.000 0.383 521 I N 1.441 121.767 120.570 -0.407 0.000 2.378 521 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 521 I C -0.307 175.452 176.117 -0.596 0.000 0.992 521 I CA -0.781 60.220 61.300 -0.498 0.000 1.154 521 I CB 1.784 39.435 38.000 -0.582 0.000 1.315 521 I HN 0.365 nan 8.210 nan 0.000 0.448 522 K N 5.573 125.446 120.400 -0.879 0.000 2.156 522 K HA 0.536 4.855 4.320 -0.002 0.000 0.250 522 K C -0.682 175.289 176.600 -1.049 0.000 0.955 522 K CA -1.003 54.590 56.287 -1.157 0.000 0.855 522 K CB 2.278 33.689 32.500 -1.815 0.000 1.101 522 K HN 0.392 nan 8.250 nan 0.000 0.434 523 K N 0.898 120.729 120.400 -0.950 0.000 2.376 523 K HA 0.477 4.796 4.320 -0.002 0.000 0.257 523 K C -1.043 175.270 176.600 -0.479 0.000 0.939 523 K CA -0.557 55.279 56.287 -0.752 0.000 0.809 523 K CB 1.637 33.654 32.500 -0.804 0.000 1.121 523 K HN 0.815 nan 8.250 nan 0.000 0.425 524 G N 1.493 110.226 108.800 -0.110 0.000 2.642 524 G HA2 0.567 4.526 3.960 -0.002 0.000 0.293 524 G HA3 0.567 4.526 3.960 -0.002 0.000 0.293 524 G C -0.722 174.355 174.900 0.294 0.000 1.341 524 G CA -1.029 44.183 45.100 0.187 0.000 0.916 524 G HN 0.661 nan 8.290 nan 0.000 0.474 525 G N -0.876 108.083 108.800 0.264 0.000 2.527 525 G HA2 0.398 4.357 3.960 -0.002 0.000 0.248 525 G HA3 0.398 4.357 3.960 -0.002 0.000 0.248 525 G C 0.973 175.904 174.900 0.052 0.000 1.231 525 G CA -0.653 44.459 45.100 0.020 0.000 0.838 525 G HN 0.547 nan 8.290 nan 0.000 0.570 526 L N 1.113 122.289 121.223 -0.077 0.000 2.456 526 L HA -0.041 4.298 4.340 -0.002 0.000 0.224 526 L C 1.959 178.872 176.870 0.072 0.000 1.148 526 L CA 0.577 55.390 54.840 -0.046 0.000 0.825 526 L CB -0.162 41.834 42.059 -0.105 0.000 0.937 526 L HN 0.688 nan 8.230 nan 0.000 0.450 527 N N -0.295 118.408 118.700 0.005 0.000 2.270 527 N HA 0.032 4.771 4.740 -0.002 0.000 0.198 527 N C 1.182 176.651 175.510 -0.068 0.000 1.117 527 N CA 0.651 53.691 53.050 -0.016 0.000 0.845 527 N CB 0.315 38.782 38.487 -0.033 0.000 0.980 527 N HN 0.124 nan 8.380 nan 0.000 0.486 528 G N -0.428 108.330 108.800 -0.071 0.000 2.160 528 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.251 528 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.251 528 G C 0.473 175.208 174.900 -0.275 0.000 1.008 528 G CA 0.565 45.422 45.100 -0.405 0.000 0.724 528 G HN 0.273 nan 8.290 nan 0.000 0.514 529 V N -0.326 119.610 119.914 0.037 0.000 2.502 529 V HA 0.185 4.304 4.120 -0.002 0.000 0.234 529 V C 1.241 177.494 176.094 0.264 0.000 1.072 529 V CA 1.350 63.707 62.300 0.094 0.000 1.094 529 V CB -0.189 31.655 31.823 0.036 0.000 0.761 529 V HN 0.320 nan 8.190 nan 0.000 0.489 530 D N 0.527 121.081 120.400 0.257 0.000 2.302 530 D HA 0.545 5.184 4.640 -0.002 0.000 0.248 530 D C -0.534 175.948 176.300 0.303 0.000 1.094 530 D CA 0.341 54.496 54.000 0.257 0.000 0.897 530 D CB 2.304 43.233 40.800 0.214 0.000 1.200 530 D HN 0.249 nan 8.370 nan 0.000 0.429 531 I N 1.706 122.391 120.570 0.191 0.000 2.743 531 I HA 0.434 4.603 4.170 -0.002 0.000 0.292 531 I C -1.981 174.174 176.117 0.064 0.000 1.343 531 I CA -0.752 60.532 61.300 -0.027 0.000 1.038 531 I CB 1.539 39.321 38.000 -0.364 0.000 1.311 531 I HN 0.485 nan 8.210 nan 0.000 0.426 532 Y N 2.674 122.851 120.300 -0.205 0.000 2.689 532 Y HA 0.605 5.154 4.550 -0.002 0.000 0.333 532 Y C -1.594 174.144 175.900 -0.270 0.000 1.208 532 Y CA -1.090 56.898 58.100 -0.187 0.000 1.055 532 Y CB 1.007 39.396 38.460 -0.118 0.000 1.304 532 Y HN 0.336 nan 8.280 nan 0.000 0.455 533 S N 2.337 117.940 115.700 -0.161 0.000 2.439 533 S HA 0.199 4.668 4.470 -0.002 0.000 0.282 533 S C 0.480 174.920 174.600 -0.268 0.000 1.170 533 S CA -0.631 57.391 58.200 -0.296 0.000 1.054 533 S CB 1.097 64.192 63.200 -0.175 0.000 0.956 533 S HN 0.709 nan 8.310 nan 0.000 0.490 534 L N 5.793 126.738 121.223 -0.464 0.000 2.095 534 L HA 0.219 4.558 4.340 -0.002 0.000 0.204 534 L C 0.185 176.924 176.870 -0.219 0.000 1.080 534 L CA 1.522 56.164 54.840 -0.330 0.000 0.759 534 L CB 0.200 42.023 42.059 -0.393 0.000 0.914 534 L HN 0.468 nan 8.230 nan 0.000 0.439 535 V N -0.319 119.419 119.914 -0.293 0.000 2.444 535 V HA 0.359 4.478 4.120 -0.002 0.000 0.294 535 V C 0.603 176.572 176.094 -0.208 0.000 1.022 535 V CA 0.308 62.451 62.300 -0.262 0.000 0.850 535 V CB 1.179 32.734 31.823 -0.446 0.000 0.992 535 V HN 0.397 nan 8.190 nan 0.000 0.426 536 T N -0.453 114.027 114.554 -0.122 0.000 2.986 536 T HA 0.311 4.660 4.350 -0.002 0.000 0.264 536 T C 0.270 174.939 174.700 -0.051 0.000 0.964 536 T CA -0.227 61.819 62.100 -0.089 0.000 0.895 536 T CB 0.538 69.365 68.868 -0.067 0.000 1.163 536 T HN 0.457 nan 8.240 nan 0.000 0.517 537 E N 2.427 122.606 120.200 -0.034 0.000 2.202 537 E HA 0.396 4.745 4.350 -0.002 0.000 0.272 537 E C -0.276 176.336 176.600 0.019 0.000 0.951 537 E CA -0.648 55.746 56.400 -0.009 0.000 0.813 537 E CB 0.794 30.491 29.700 -0.006 0.000 1.151 537 E HN 0.192 nan 8.360 nan 0.000 0.398 538 N N 1.070 119.779 118.700 0.016 0.000 2.696 538 N HA -0.231 4.508 4.740 -0.002 0.000 0.256 538 N C -0.633 174.921 175.510 0.074 0.000 1.031 538 N CA 0.763 53.831 53.050 0.030 0.000 0.730 538 N CB -0.956 37.553 38.487 0.037 0.000 0.894 538 N HN 0.523 nan 8.380 nan 0.000 0.544 539 I N -0.272 120.326 120.570 0.048 0.000 2.649 539 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 539 I C 0.021 176.164 176.117 0.044 0.000 1.222 539 I CA -0.391 60.958 61.300 0.083 0.000 1.046 539 I CB 1.556 39.587 38.000 0.051 0.000 1.272 539 I HN -0.086 nan 8.210 nan 0.000 0.425 540 Q N 5.289 125.119 119.800 0.050 0.000 2.534 540 Q HA 0.222 4.561 4.340 -0.002 0.000 0.207 540 Q C -0.781 175.353 176.000 0.223 0.000 0.735 540 Q CA 0.687 56.495 55.803 0.010 0.000 0.904 540 Q CB 0.849 29.455 28.738 -0.221 0.000 1.294 540 Q HN 0.681 nan 8.270 nan 0.000 0.553 541 W N 4.115 125.436 121.300 0.035 0.000 1.759 541 W HA 0.378 5.037 4.660 -0.002 0.000 0.291 541 W C -2.364 174.153 176.519 -0.003 0.000 0.855 541 W CA -2.898 54.462 57.345 0.026 0.000 2.167 541 W CB 0.411 29.802 29.460 -0.115 0.000 2.351 541 W HN -0.044 nan 8.180 nan 0.000 0.423 542 P HA 0.023 nan 4.420 nan 0.000 0.271 542 P C 0.237 177.621 177.300 0.139 0.000 1.233 542 P CA 0.908 64.146 63.100 0.231 0.000 0.764 542 P CB 1.568 33.340 31.700 0.119 0.000 0.825 543 N N 1.842 120.596 118.700 0.089 0.000 2.514 543 N HA 0.147 4.886 4.740 -0.002 0.000 0.232 543 N C 0.886 176.449 175.510 0.088 0.000 1.107 543 N CA -0.378 52.640 53.050 -0.054 0.000 1.174 543 N CB -0.042 38.292 38.487 -0.255 0.000 1.545 543 N HN 0.394 nan 8.380 nan 0.000 0.591 544 G N 0.837 109.720 108.800 0.138 0.000 2.503 544 G HA2 0.497 4.456 3.960 -0.002 0.000 0.257 544 G HA3 0.497 4.456 3.960 -0.002 0.000 0.257 544 G C -0.948 174.115 174.900 0.272 0.000 1.214 544 G CA -0.105 45.123 45.100 0.213 0.000 0.839 544 G HN 0.336 nan 8.290 nan 0.000 0.559 545 I N -0.478 120.256 120.570 0.274 0.000 2.894 545 I HA 0.702 4.871 4.170 -0.002 0.000 0.302 545 I C -0.708 175.580 176.117 0.285 0.000 1.188 545 I CA -0.568 60.912 61.300 0.300 0.000 1.014 545 I CB 2.675 40.825 38.000 0.250 0.000 1.242 545 I HN 0.668 nan 8.210 nan 0.000 0.430 546 T N 5.799 120.533 114.554 0.300 0.000 2.889 546 T HA 0.587 4.936 4.350 -0.002 0.000 0.315 546 T C -2.006 172.868 174.700 0.289 0.000 1.291 546 T CA -0.425 61.842 62.100 0.278 0.000 1.028 546 T CB 1.522 70.541 68.868 0.251 0.000 1.235 546 T HN 0.501 nan 8.240 nan 0.000 0.491 547 L N 3.254 124.630 121.223 0.254 0.000 2.365 547 L HA 0.704 5.043 4.340 -0.002 0.000 0.273 547 L C -1.034 175.978 176.870 0.236 0.000 1.000 547 L CA -0.417 54.558 54.840 0.226 0.000 0.819 547 L CB 1.931 44.104 42.059 0.190 0.000 1.284 547 L HN 0.605 nan 8.230 nan 0.000 0.418 548 D N 4.552 125.100 120.400 0.247 0.000 2.456 548 D HA 0.104 4.743 4.640 -0.002 0.000 0.219 548 D C 0.899 177.308 176.300 0.182 0.000 1.126 548 D CA -0.024 54.103 54.000 0.212 0.000 0.890 548 D CB 0.810 41.759 40.800 0.248 0.000 1.025 548 D HN 0.761 nan 8.370 nan 0.000 0.511 549 L N 4.028 125.375 121.223 0.207 0.000 2.017 549 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 549 L C 2.171 179.177 176.870 0.226 0.000 1.073 549 L CA 0.991 55.984 54.840 0.254 0.000 0.745 549 L CB -0.027 42.236 42.059 0.342 0.000 0.894 549 L HN 0.456 nan 8.230 nan 0.000 0.432 550 L N -0.456 120.877 121.223 0.185 0.000 2.013 550 L HA -0.263 4.075 4.340 -0.002 0.000 0.212 550 L C 2.653 179.597 176.870 0.124 0.000 1.073 550 L CA 1.925 56.856 54.840 0.153 0.000 0.753 550 L CB -0.794 41.330 42.059 0.107 0.000 0.890 550 L HN 0.489 nan 8.230 nan 0.000 0.432 551 S N -0.791 114.969 115.700 0.101 0.000 2.558 551 S HA 0.136 4.605 4.470 -0.002 0.000 0.217 551 S C 1.402 176.026 174.600 0.040 0.000 0.975 551 S CA 0.290 58.531 58.200 0.068 0.000 0.912 551 S CB 0.293 63.533 63.200 0.067 0.000 0.776 551 S HN 0.562 nan 8.310 nan 0.000 0.526 552 G N 1.082 109.910 108.800 0.047 0.000 2.295 552 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.287 552 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.287 552 G C -0.159 174.702 174.900 -0.065 0.000 1.055 552 G CA 0.199 45.287 45.100 -0.019 0.000 0.922 552 G HN 0.725 nan 8.290 nan 0.000 0.503 553 R N -0.707 119.773 120.500 -0.032 0.000 2.480 553 R HA 0.761 5.100 4.340 -0.002 0.000 0.306 553 R C -0.060 176.179 176.300 -0.102 0.000 0.958 553 R CA -0.768 55.267 56.100 -0.109 0.000 0.861 553 R CB 0.862 31.112 30.300 -0.084 0.000 1.171 553 R HN 0.202 nan 8.270 nan 0.000 0.445 554 L N 4.586 125.690 121.223 -0.199 0.000 2.322 554 L HA 0.542 4.881 4.340 -0.002 0.000 0.279 554 L C -0.872 175.954 176.870 -0.073 0.000 1.036 554 L CA -0.752 54.047 54.840 -0.070 0.000 0.807 554 L CB 1.208 43.186 42.059 -0.135 0.000 1.226 554 L HN 0.626 nan 8.230 nan 0.000 0.433 555 Y N 0.713 121.124 120.300 0.185 0.000 2.462 555 Y HA 0.511 5.060 4.550 -0.002 0.000 0.346 555 Y C -0.573 175.517 175.900 0.317 0.000 0.976 555 Y CA -0.643 57.565 58.100 0.180 0.000 1.044 555 Y CB 1.841 40.352 38.460 0.085 0.000 1.230 555 Y HN 0.620 nan 8.280 nan 0.000 0.455 556 W N 2.395 123.770 121.300 0.125 0.000 3.118 556 W HA 0.796 5.455 4.660 -0.001 0.000 0.328 556 W C -2.146 174.396 176.519 0.040 0.000 1.239 556 W CA -1.614 55.781 57.345 0.083 0.000 1.176 556 W CB 0.388 29.872 29.460 0.041 0.000 1.433 556 W HN 0.414 nan 8.180 nan 0.000 0.562 557 V N 0.350 120.377 119.914 0.188 0.000 2.630 557 V HA 0.558 4.677 4.120 -0.002 0.000 0.305 557 V C -1.089 175.084 176.094 0.131 0.000 1.046 557 V CA -0.505 61.800 62.300 0.008 0.000 0.934 557 V CB 1.735 33.577 31.823 0.032 0.000 1.003 557 V HN 0.703 nan 8.190 nan 0.000 0.451 558 D N 2.444 122.848 120.400 0.006 0.000 2.440 558 D HA 0.384 5.023 4.640 -0.002 0.000 0.239 558 D C 0.740 177.006 176.300 -0.058 0.000 1.084 558 D CA -0.233 53.802 54.000 0.059 0.000 0.843 558 D CB 2.273 43.110 40.800 0.063 0.000 1.097 558 D HN 0.626 nan 8.370 nan 0.000 0.531 559 S N 2.961 118.649 115.700 -0.020 0.000 2.481 559 S HA -0.116 4.353 4.470 -0.002 0.000 0.231 559 S C 1.548 176.001 174.600 -0.246 0.000 0.996 559 S CA 0.623 58.742 58.200 -0.135 0.000 0.942 559 S CB 0.405 63.468 63.200 -0.229 0.000 0.768 559 S HN 0.422 nan 8.310 nan 0.000 0.520 560 K N 1.687 121.929 120.400 -0.264 0.000 2.202 560 K HA 0.266 4.585 4.320 -0.002 0.000 0.201 560 K C 1.398 177.541 176.600 -0.761 0.000 1.051 560 K CA 0.747 56.631 56.287 -0.673 0.000 0.977 560 K CB -0.236 31.666 32.500 -0.997 0.000 0.792 560 K HN 0.257 nan 8.250 nan 0.000 0.469 561 L N 0.382 121.312 121.223 -0.489 0.000 2.591 561 L HA 0.134 4.473 4.340 -0.002 0.000 0.228 561 L C -0.436 176.274 176.870 -0.266 0.000 1.133 561 L CA 0.123 54.768 54.840 -0.324 0.000 0.880 561 L CB -0.727 41.232 42.059 -0.166 0.000 1.033 561 L HN 0.397 nan 8.230 nan 0.000 0.450 562 H N -0.357 118.646 119.070 -0.112 0.000 2.677 562 H HA -0.142 4.413 4.556 -0.002 0.000 0.321 562 H C 0.197 175.418 175.328 -0.178 0.000 1.171 562 H CA 0.364 56.339 56.048 -0.121 0.000 1.139 562 H CB -1.551 28.154 29.762 -0.095 0.000 1.515 562 H HN 0.509 nan 8.280 nan 0.000 0.423 563 S N -0.746 114.855 115.700 -0.165 0.000 2.618 563 S HA 0.814 5.283 4.470 -0.002 0.000 0.277 563 S C -0.495 173.895 174.600 -0.350 0.000 1.138 563 S CA -1.147 56.904 58.200 -0.249 0.000 0.844 563 S CB 2.722 65.787 63.200 -0.226 0.000 1.127 563 S HN 0.267 nan 8.310 nan 0.000 0.474 564 I N 1.620 121.946 120.570 -0.407 0.000 2.436 564 I HA 0.582 4.751 4.170 -0.002 0.000 0.289 564 I C -0.396 175.421 176.117 -0.500 0.000 1.010 564 I CA -0.323 60.715 61.300 -0.438 0.000 1.098 564 I CB 2.158 39.920 38.000 -0.397 0.000 1.266 564 I HN 0.683 nan 8.210 nan 0.000 0.434 565 S N 2.924 118.156 115.700 -0.780 0.000 2.667 565 S HA 0.800 5.269 4.470 -0.002 0.000 0.292 565 S C -0.797 173.333 174.600 -0.784 0.000 1.126 565 S CA -0.770 56.871 58.200 -0.931 0.000 0.881 565 S CB 2.219 64.482 63.200 -1.561 0.000 1.132 565 S HN 0.735 nan 8.310 nan 0.000 0.492 566 S N 0.228 115.593 115.700 -0.558 0.000 2.579 566 S HA 0.869 5.338 4.470 -0.002 0.000 0.272 566 S C -1.082 173.441 174.600 -0.129 0.000 1.141 566 S CA -0.710 57.248 58.200 -0.404 0.000 0.843 566 S CB 1.449 64.227 63.200 -0.703 0.000 1.122 566 S HN 0.812 nan 8.310 nan 0.000 0.468 567 I N 0.573 121.102 120.570 -0.068 0.000 2.908 567 I HA 0.359 4.527 4.170 -0.002 0.000 0.300 567 I C -1.632 174.417 176.117 -0.113 0.000 1.385 567 I CA -0.657 60.633 61.300 -0.017 0.000 1.004 567 I CB 2.057 40.140 38.000 0.138 0.000 1.309 567 I HN 0.730 nan 8.210 nan 0.000 0.449 568 D N 3.768 124.106 120.400 -0.103 0.000 2.360 568 D HA 0.093 4.732 4.640 -0.002 0.000 0.242 568 D C 1.257 177.462 176.300 -0.159 0.000 1.184 568 D CA 0.022 53.948 54.000 -0.122 0.000 0.930 568 D CB 1.344 42.092 40.800 -0.087 0.000 1.161 568 D HN 0.416 nan 8.370 nan 0.000 0.447 569 V N -0.391 119.407 119.914 -0.194 0.000 3.078 569 V HA -0.153 3.966 4.120 -0.002 0.000 0.265 569 V C 1.306 177.316 176.094 -0.139 0.000 1.122 569 V CA 1.276 63.423 62.300 -0.255 0.000 1.141 569 V CB -0.778 30.891 31.823 -0.256 0.000 0.735 569 V HN 0.497 nan 8.190 nan 0.000 0.498 570 N N 0.821 119.460 118.700 -0.101 0.000 2.280 570 N HA 0.228 4.967 4.740 -0.002 0.000 0.192 570 N C 1.391 176.884 175.510 -0.029 0.000 1.109 570 N CA 0.838 53.856 53.050 -0.053 0.000 0.855 570 N CB 0.714 39.175 38.487 -0.045 0.000 0.974 570 N HN 0.816 nan 8.380 nan 0.000 0.482 571 G N -1.235 107.531 108.800 -0.057 0.000 2.175 571 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.244 571 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.244 571 G C 0.298 175.179 174.900 -0.033 0.000 0.982 571 G CA -0.044 45.028 45.100 -0.046 0.000 0.641 571 G HN 0.765 nan 8.290 nan 0.000 0.527 572 G N -0.835 107.942 108.800 -0.037 0.000 2.477 572 G HA2 0.548 4.507 3.960 -0.002 0.000 0.304 572 G HA3 0.548 4.507 3.960 -0.002 0.000 0.304 572 G C 0.360 175.239 174.900 -0.035 0.000 1.175 572 G CA 0.151 45.233 45.100 -0.031 0.000 0.907 572 G HN 1.081 nan 8.290 nan 0.000 0.509 573 N N -1.022 117.660 118.700 -0.030 0.000 2.725 573 N HA -0.186 4.553 4.740 -0.002 0.000 0.251 573 N C 0.487 175.974 175.510 -0.039 0.000 1.031 573 N CA 0.400 53.428 53.050 -0.035 0.000 0.720 573 N CB -0.579 37.882 38.487 -0.043 0.000 0.930 573 N HN 0.661 nan 8.380 nan 0.000 0.543 574 R N 1.523 122.012 120.500 -0.017 0.000 2.590 574 R HA 0.202 4.541 4.340 -0.002 0.000 0.274 574 R C -0.458 175.816 176.300 -0.044 0.000 1.061 574 R CA 0.417 56.516 56.100 -0.001 0.000 1.081 574 R CB 0.576 30.909 30.300 0.055 0.000 0.984 574 R HN 0.123 nan 8.270 nan 0.000 0.448 575 K N 1.869 122.214 120.400 -0.091 0.000 2.464 575 K HA 0.247 4.566 4.320 -0.002 0.000 0.253 575 K C -1.364 175.127 176.600 -0.182 0.000 0.933 575 K CA -0.760 55.458 56.287 -0.116 0.000 0.801 575 K CB 2.593 35.029 32.500 -0.106 0.000 1.271 575 K HN 0.512 nan 8.250 nan 0.000 0.430 576 T N 3.469 117.928 114.554 -0.158 0.000 2.738 576 T HA 0.197 4.546 4.350 -0.002 0.000 0.298 576 T C 1.315 175.913 174.700 -0.170 0.000 0.962 576 T CA -0.496 61.485 62.100 -0.198 0.000 0.972 576 T CB 0.382 69.156 68.868 -0.157 0.000 0.928 576 T HN 0.332 nan 8.240 nan 0.000 0.474 577 I N 2.695 123.146 120.570 -0.198 0.000 2.235 577 I HA 0.220 4.389 4.170 -0.002 0.000 0.241 577 I C 0.543 176.569 176.117 -0.152 0.000 1.085 577 I CA 0.880 62.092 61.300 -0.146 0.000 1.378 577 I CB -0.561 37.365 38.000 -0.123 0.000 1.076 577 I HN 0.402 nan 8.210 nan 0.000 0.415 578 L N -0.049 121.050 121.223 -0.206 0.000 2.505 578 L HA 0.436 4.775 4.340 -0.002 0.000 0.259 578 L C -1.261 175.478 176.870 -0.218 0.000 0.952 578 L CA -0.215 54.502 54.840 -0.204 0.000 0.840 578 L CB 2.151 44.058 42.059 -0.253 0.000 1.358 578 L HN 0.089 nan 8.230 nan 0.000 0.409 579 E N 3.275 123.379 120.200 -0.161 0.000 2.235 579 E HA 0.357 4.706 4.350 -0.002 0.000 0.252 579 E C -1.732 174.804 176.600 -0.107 0.000 0.886 579 E CA -0.520 55.804 56.400 -0.128 0.000 0.767 579 E CB 1.801 31.445 29.700 -0.093 0.000 1.205 579 E HN 0.431 nan 8.360 nan 0.000 0.421 580 D N 2.658 122.992 120.400 -0.111 0.000 2.686 580 D HA 0.058 4.697 4.640 -0.002 0.000 0.249 580 D C 0.474 176.712 176.300 -0.103 0.000 1.260 580 D CA -0.372 53.567 54.000 -0.102 0.000 0.910 580 D CB 1.831 42.562 40.800 -0.115 0.000 1.323 580 D HN 0.309 nan 8.370 nan 0.000 0.561 581 E N 3.153 123.268 120.200 -0.142 0.000 2.153 581 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 581 E C 1.082 177.560 176.600 -0.203 0.000 0.988 581 E CA 1.575 57.813 56.400 -0.270 0.000 0.811 581 E CB 0.373 29.938 29.700 -0.224 0.000 0.746 581 E HN 0.391 nan 8.360 nan 0.000 0.466 582 K N -0.566 119.770 120.400 -0.108 0.000 2.108 582 K HA 0.118 4.437 4.320 -0.002 0.000 0.204 582 K C 2.312 178.890 176.600 -0.037 0.000 1.036 582 K CA 0.645 56.898 56.287 -0.055 0.000 0.965 582 K CB -0.031 32.446 32.500 -0.037 0.000 0.804 582 K HN -0.037 nan 8.250 nan 0.000 0.454 583 R N 0.728 121.165 120.500 -0.106 0.000 2.148 583 R HA 0.054 4.393 4.340 -0.002 0.000 0.223 583 R C 1.126 177.428 176.300 0.003 0.000 1.088 583 R CA 0.697 56.635 56.100 -0.269 0.000 0.985 583 R CB 0.026 30.093 30.300 -0.388 0.000 0.880 583 R HN 0.074 nan 8.270 nan 0.000 0.451 584 L N 0.279 121.510 121.223 0.013 0.000 3.108 584 L HA 0.318 4.657 4.340 -0.002 0.000 0.251 584 L C 1.266 178.246 176.870 0.183 0.000 1.315 584 L CA -0.440 54.437 54.840 0.061 0.000 1.048 584 L CB 0.822 42.796 42.059 -0.141 0.000 1.432 584 L HN 0.120 nan 8.230 nan 0.000 0.543 585 A N -0.550 122.381 122.820 0.184 0.000 1.933 585 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 585 A C 1.029 178.865 177.584 0.421 0.000 1.175 585 A CA 1.441 53.606 52.037 0.213 0.000 0.628 585 A CB -0.270 18.825 19.000 0.157 0.000 0.814 585 A HN 0.633 nan 8.150 nan 0.000 0.444 586 H N -1.495 117.765 119.070 0.316 0.000 2.733 586 H HA 0.241 4.795 4.556 -0.002 0.000 0.230 586 H C -3.060 172.504 175.328 0.393 0.000 1.402 586 H CA -1.596 54.657 56.048 0.343 0.000 1.464 586 H CB 1.216 31.169 29.762 0.319 0.000 1.877 586 H HN 0.187 nan 8.280 nan 0.000 0.593 587 P HA 0.016 nan 4.420 nan 0.000 0.271 587 P C -0.355 177.281 177.300 0.561 0.000 1.218 587 P CA 0.116 63.501 63.100 0.475 0.000 0.780 587 P CB 1.502 33.319 31.700 0.194 0.000 0.901 588 F N -0.076 120.038 119.950 0.274 0.000 2.463 588 F HA 0.210 4.736 4.527 -0.002 0.000 0.271 588 F C 1.447 177.366 175.800 0.199 0.000 0.888 588 F CA 0.641 58.761 58.000 0.200 0.000 1.149 588 F CB -0.012 39.078 39.000 0.151 0.000 1.071 588 F HN 0.242 nan 8.300 nan 0.000 0.802 589 S N 0.252 116.209 115.700 0.429 0.000 2.599 589 S HA 0.838 5.307 4.470 -0.002 0.000 0.294 589 S C -1.242 173.568 174.600 0.349 0.000 1.094 589 S CA -0.531 57.870 58.200 0.335 0.000 0.931 589 S CB 1.357 64.744 63.200 0.311 0.000 1.093 589 S HN 0.224 nan 8.310 nan 0.000 0.488 590 L N 0.587 121.997 121.223 0.312 0.000 2.479 590 L HA 1.070 5.409 4.340 -0.002 0.000 0.255 590 L C -1.138 175.900 176.870 0.280 0.000 1.026 590 L CA -1.107 53.932 54.840 0.332 0.000 0.842 590 L CB 1.375 43.618 42.059 0.307 0.000 1.444 590 L HN 0.812 nan 8.230 nan 0.000 0.409 591 A N 1.048 124.047 122.820 0.298 0.000 2.587 591 A HA 0.879 5.198 4.320 -0.002 0.000 0.293 591 A C -1.041 176.722 177.584 0.298 0.000 1.087 591 A CA -0.192 51.999 52.037 0.258 0.000 0.692 591 A CB 2.012 21.137 19.000 0.208 0.000 1.291 591 A HN 1.537 nan 8.150 nan 0.000 0.407 592 V N -1.638 118.393 119.914 0.194 0.000 2.823 592 V HA 0.972 5.091 4.120 -0.002 0.000 0.312 592 V C -0.932 175.355 176.094 0.322 0.000 1.072 592 V CA -0.836 61.535 62.300 0.118 0.000 0.937 592 V CB 1.464 33.089 31.823 -0.330 0.000 1.013 592 V HN 1.391 nan 8.190 nan 0.000 0.430 593 F N 1.392 121.439 119.950 0.162 0.000 2.639 593 F HA 0.585 5.111 4.527 -0.002 0.000 0.320 593 F C 0.275 176.115 175.800 0.068 0.000 1.128 593 F CA 0.090 58.156 58.000 0.110 0.000 1.037 593 F CB 1.629 40.708 39.000 0.131 0.000 1.288 593 F HN 1.013 nan 8.300 nan 0.000 0.463 594 E N 1.476 121.333 120.200 -0.572 0.000 3.304 594 E HA -0.335 4.014 4.350 -0.002 0.000 0.365 594 E C 0.005 176.514 176.600 -0.152 0.000 1.512 594 E CA 1.892 58.067 56.400 -0.375 0.000 1.642 594 E CB -0.632 28.893 29.700 -0.291 0.000 1.738 594 E HN 0.778 nan 8.360 nan 0.000 0.483 595 D N 1.835 122.183 120.400 -0.087 0.000 2.325 595 D HA 0.137 4.776 4.640 -0.002 0.000 0.225 595 D C 0.034 176.285 176.300 -0.082 0.000 1.096 595 D CA 0.606 54.567 54.000 -0.065 0.000 0.844 595 D CB 0.146 40.918 40.800 -0.047 0.000 0.925 595 D HN 0.103 nan 8.370 nan 0.000 0.513 596 K N -0.270 120.066 120.400 -0.106 0.000 2.340 596 K HA 0.560 4.879 4.320 -0.002 0.000 0.244 596 K C -1.395 174.988 176.600 -0.362 0.000 0.973 596 K CA -1.109 55.012 56.287 -0.277 0.000 0.828 596 K CB 3.420 35.641 32.500 -0.465 0.000 1.226 596 K HN -0.102 nan 8.250 nan 0.000 0.437 597 V N 3.010 122.680 119.914 -0.407 0.000 2.628 597 V HA 0.608 4.727 4.120 -0.002 0.000 0.306 597 V C -1.684 174.229 176.094 -0.301 0.000 1.045 597 V CA -0.540 61.617 62.300 -0.239 0.000 0.905 597 V CB 0.783 32.558 31.823 -0.081 0.000 0.997 597 V HN 0.561 nan 8.190 nan 0.000 0.436 598 F N 5.684 125.773 119.950 0.232 0.000 2.532 598 F HA 0.828 5.354 4.527 -0.002 0.000 0.321 598 F C -0.379 175.641 175.800 0.367 0.000 1.089 598 F CA -0.472 57.653 58.000 0.208 0.000 0.926 598 F CB 1.624 40.670 39.000 0.077 0.000 1.168 598 F HN 0.753 nan 8.300 nan 0.000 0.459 599 W N 0.409 121.862 121.300 0.256 0.000 3.137 599 W HA 0.728 5.386 4.660 -0.002 0.000 0.324 599 W C -1.513 175.125 176.519 0.197 0.000 1.253 599 W CA -1.384 56.088 57.345 0.212 0.000 1.183 599 W CB 0.692 30.262 29.460 0.183 0.000 1.424 599 W HN 0.636 nan 8.180 nan 0.000 0.566 600 T N -0.284 114.476 114.554 0.342 0.000 2.929 600 T HA 0.480 4.829 4.350 -0.002 0.000 0.284 600 T C -1.199 173.733 174.700 0.386 0.000 1.014 600 T CA -0.504 61.697 62.100 0.168 0.000 1.051 600 T CB 1.980 70.912 68.868 0.108 0.000 1.028 600 T HN 0.644 nan 8.240 nan 0.000 0.485 601 D N 1.828 122.386 120.400 0.263 0.000 2.788 601 D HA 0.231 4.870 4.640 -0.002 0.000 0.247 601 D C 0.688 177.065 176.300 0.127 0.000 1.236 601 D CA -0.593 53.621 54.000 0.357 0.000 0.898 601 D CB 1.551 42.659 40.800 0.514 0.000 1.401 601 D HN 0.392 nan 8.370 nan 0.000 0.549 602 I N 3.728 124.307 120.570 0.015 0.000 2.928 602 I HA -0.069 4.100 4.170 -0.002 0.000 0.266 602 I C 2.035 178.098 176.117 -0.090 0.000 1.234 602 I CA 0.469 61.633 61.300 -0.227 0.000 1.483 602 I CB -0.125 37.461 38.000 -0.690 0.000 1.097 602 I HN 0.535 nan 8.210 nan 0.000 0.455 603 I N 0.444 121.049 120.570 0.058 0.000 2.400 603 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 603 I C 2.133 178.303 176.117 0.089 0.000 1.109 603 I CA 0.719 62.070 61.300 0.084 0.000 1.425 603 I CB -0.264 37.837 38.000 0.168 0.000 1.094 603 I HN 0.188 nan 8.210 nan 0.000 0.425 604 N N 1.063 119.850 118.700 0.144 0.000 2.396 604 N HA -0.112 4.627 4.740 -0.002 0.000 0.180 604 N C -0.135 175.405 175.510 0.049 0.000 1.028 604 N CA 0.613 53.752 53.050 0.150 0.000 0.893 604 N CB 0.065 38.739 38.487 0.313 0.000 0.967 604 N HN 0.295 nan 8.380 nan 0.000 0.440 605 E N -0.498 119.706 120.200 0.007 0.000 2.271 605 E HA -0.191 4.158 4.350 -0.002 0.000 0.223 605 E C -0.677 175.854 176.600 -0.114 0.000 1.223 605 E CA 0.208 56.572 56.400 -0.059 0.000 0.704 605 E CB -1.290 28.381 29.700 -0.049 0.000 1.194 605 E HN 0.427 nan 8.360 nan 0.000 0.375 606 A N 0.213 122.936 122.820 -0.161 0.000 2.588 606 A HA 0.850 5.169 4.320 -0.002 0.000 0.290 606 A C -1.052 176.244 177.584 -0.479 0.000 1.136 606 A CA -0.719 51.097 52.037 -0.368 0.000 0.681 606 A CB 1.478 20.149 19.000 -0.547 0.000 1.282 606 A HN 0.137 nan 8.150 nan 0.000 0.421 607 I N 0.457 120.623 120.570 -0.673 0.000 2.465 607 I HA 0.563 4.732 4.170 -0.002 0.000 0.291 607 I C -1.312 174.303 176.117 -0.836 0.000 1.014 607 I CA -0.203 60.724 61.300 -0.623 0.000 1.093 607 I CB 1.630 39.308 38.000 -0.537 0.000 1.267 607 I HN 0.563 nan 8.210 nan 0.000 0.431 608 F N 2.918 122.430 119.950 -0.731 0.000 2.598 608 F HA 0.660 5.186 4.527 -0.002 0.000 0.327 608 F C 0.312 175.667 175.800 -0.741 0.000 1.057 608 F CA -0.569 56.914 58.000 -0.861 0.000 0.957 608 F CB 2.174 40.256 39.000 -1.529 0.000 1.278 608 F HN 0.397 nan 8.300 nan 0.000 0.484 609 S N 0.646 116.187 115.700 -0.265 0.000 2.595 609 S HA 0.992 5.461 4.470 -0.002 0.000 0.281 609 S C -1.064 173.505 174.600 -0.052 0.000 1.117 609 S CA -0.503 57.564 58.200 -0.221 0.000 0.873 609 S CB 2.059 65.124 63.200 -0.224 0.000 1.108 609 S HN 1.273 nan 8.310 nan 0.000 0.477 610 A N 1.332 124.138 122.820 -0.024 0.000 2.564 610 A HA 0.653 4.972 4.320 -0.002 0.000 0.291 610 A C -1.168 176.390 177.584 -0.043 0.000 1.102 610 A CA -0.895 51.181 52.037 0.064 0.000 0.660 610 A CB 0.688 19.848 19.000 0.266 0.000 1.283 610 A HN 0.856 nan 8.150 nan 0.000 0.430 611 N N 0.090 118.776 118.700 -0.024 0.000 2.483 611 N HA 0.038 4.777 4.740 -0.002 0.000 0.264 611 N C 0.916 176.399 175.510 -0.044 0.000 1.197 611 N CA 0.176 53.199 53.050 -0.045 0.000 0.927 611 N CB 0.732 39.203 38.487 -0.027 0.000 1.065 611 N HN 0.675 nan 8.380 nan 0.000 0.461 612 R N 3.066 123.532 120.500 -0.056 0.000 2.313 612 R HA 0.117 4.456 4.340 -0.002 0.000 0.199 612 R C 1.091 177.419 176.300 0.047 0.000 0.958 612 R CA 0.409 56.492 56.100 -0.027 0.000 1.047 612 R CB 0.122 30.363 30.300 -0.097 0.000 0.955 612 R HN 0.478 nan 8.270 nan 0.000 0.481 613 L N -0.347 120.884 121.223 0.013 0.000 2.435 613 L HA 0.153 4.492 4.340 -0.002 0.000 0.195 613 L C 1.141 178.000 176.870 -0.018 0.000 1.072 613 L CA 0.744 55.590 54.840 0.010 0.000 0.833 613 L CB 0.258 42.319 42.059 0.003 0.000 1.081 613 L HN 0.116 nan 8.230 nan 0.000 0.485 614 T N -1.105 113.434 114.554 -0.025 0.000 3.054 614 T HA 0.243 4.592 4.350 -0.002 0.000 0.255 614 T C 1.189 175.864 174.700 -0.043 0.000 1.035 614 T CA 0.493 62.572 62.100 -0.035 0.000 0.941 614 T CB 0.761 69.612 68.868 -0.028 0.000 1.026 614 T HN 0.463 nan 8.240 nan 0.000 0.533 615 G N 1.687 110.462 108.800 -0.042 0.000 2.153 615 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 615 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 615 G C 0.288 175.177 174.900 -0.018 0.000 0.994 615 G CA 0.448 45.519 45.100 -0.048 0.000 0.698 615 G HN 0.606 nan 8.290 nan 0.000 0.521 616 S N -0.603 115.091 115.700 -0.010 0.000 2.707 616 S HA 0.500 4.969 4.470 -0.002 0.000 0.276 616 S C 0.542 175.152 174.600 0.017 0.000 1.179 616 S CA 0.611 58.812 58.200 0.002 0.000 0.992 616 S CB 0.481 63.677 63.200 -0.007 0.000 1.030 616 S HN 0.706 nan 8.310 nan 0.000 0.554 617 D N 0.021 120.433 120.400 0.020 0.000 2.828 617 D HA -0.117 4.522 4.640 -0.002 0.000 0.241 617 D C -0.716 175.611 176.300 0.045 0.000 1.142 617 D CA 0.327 54.342 54.000 0.025 0.000 0.755 617 D CB -1.430 39.377 40.800 0.012 0.000 1.014 617 D HN 0.203 nan 8.370 nan 0.000 0.420 618 V N 1.157 121.113 119.914 0.070 0.000 2.521 618 V HA 0.180 4.299 4.120 -0.002 0.000 0.286 618 V C 0.842 176.996 176.094 0.099 0.000 1.034 618 V CA -0.048 62.317 62.300 0.109 0.000 1.045 618 V CB 0.961 32.863 31.823 0.131 0.000 0.974 618 V HN 0.329 nan 8.190 nan 0.000 0.480 619 N N 3.299 122.051 118.700 0.087 0.000 2.269 619 N HA 0.455 5.194 4.740 -0.002 0.000 0.304 619 N C -1.144 174.394 175.510 0.048 0.000 1.072 619 N CA -0.674 52.416 53.050 0.066 0.000 0.802 619 N CB 2.769 41.277 38.487 0.035 0.000 1.348 619 N HN 0.496 nan 8.380 nan 0.000 0.484 620 L N 2.915 124.135 121.223 -0.004 0.000 2.260 620 L HA 0.333 4.672 4.340 -0.002 0.000 0.289 620 L C 0.487 177.255 176.870 -0.170 0.000 1.057 620 L CA 0.132 54.852 54.840 -0.201 0.000 0.811 620 L CB 0.310 42.269 42.059 -0.168 0.000 1.184 620 L HN 0.576 nan 8.230 nan 0.000 0.429 621 L N 4.914 126.005 121.223 -0.221 0.000 2.513 621 L HA 0.545 4.884 4.340 -0.002 0.000 0.222 621 L C 0.517 177.355 176.870 -0.053 0.000 1.096 621 L CA 0.381 55.167 54.840 -0.089 0.000 0.857 621 L CB -0.090 41.937 42.059 -0.055 0.000 1.026 621 L HN 0.779 nan 8.230 nan 0.000 0.469 622 A N 0.528 123.232 122.820 -0.193 0.000 2.590 622 A HA 0.612 4.931 4.320 -0.002 0.000 0.296 622 A C -1.354 176.088 177.584 -0.238 0.000 1.050 622 A CA -0.637 51.325 52.037 -0.124 0.000 0.697 622 A CB 1.404 20.280 19.000 -0.208 0.000 1.277 622 A HN 0.010 nan 8.150 nan 0.000 0.411 623 E N 0.442 120.567 120.200 -0.126 0.000 2.456 623 E HA 0.480 4.829 4.350 -0.002 0.000 0.278 623 E C -0.379 176.185 176.600 -0.059 0.000 1.034 623 E CA -0.611 55.708 56.400 -0.134 0.000 0.846 623 E CB 0.313 29.939 29.700 -0.123 0.000 1.460 623 E HN 0.915 nan 8.360 nan 0.000 0.463 624 N N -0.485 118.185 118.700 -0.049 0.000 2.754 624 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 624 N C -0.596 174.905 175.510 -0.016 0.000 1.093 624 N CA 0.657 53.695 53.050 -0.020 0.000 0.699 624 N CB -1.369 37.118 38.487 0.000 0.000 1.016 624 N HN 0.372 nan 8.380 nan 0.000 0.552 625 L N 0.054 121.254 121.223 -0.039 0.000 2.439 625 L HA 0.454 4.793 4.340 -0.002 0.000 0.259 625 L C 0.685 177.538 176.870 -0.029 0.000 1.129 625 L CA -0.723 54.105 54.840 -0.019 0.000 0.803 625 L CB 0.707 42.734 42.059 -0.052 0.000 1.161 625 L HN 0.086 nan 8.230 nan 0.000 0.462 626 L N 1.268 122.478 121.223 -0.022 0.000 2.313 626 L HA 0.240 4.579 4.340 -0.002 0.000 0.273 626 L C 0.063 176.877 176.870 -0.094 0.000 1.028 626 L CA -0.347 54.455 54.840 -0.063 0.000 0.871 626 L CB 1.154 43.167 42.059 -0.075 0.000 1.242 626 L HN 0.711 nan 8.230 nan 0.000 0.434 627 S N 2.831 118.457 115.700 -0.124 0.000 3.436 627 S HA -0.085 4.384 4.470 -0.002 0.000 0.393 627 S C -2.105 172.414 174.600 -0.135 0.000 0.914 627 S CA -0.294 57.801 58.200 -0.176 0.000 1.317 627 S CB -0.992 62.110 63.200 -0.165 0.000 0.920 627 S HN 0.535 nan 8.310 nan 0.000 0.564 628 P HA 0.174 nan 4.420 nan 0.000 0.249 628 P C 0.422 177.712 177.300 -0.016 0.000 1.737 628 P CA -0.069 63.024 63.100 -0.011 0.000 1.128 628 P CB 0.137 31.794 31.700 -0.071 0.000 1.942 629 E N 0.076 120.289 120.200 0.022 0.000 2.371 629 E HA -0.014 4.335 4.350 -0.002 0.000 0.194 629 E C 0.186 176.964 176.600 0.297 0.000 1.012 629 E CA 0.572 57.068 56.400 0.160 0.000 0.860 629 E CB 0.283 30.092 29.700 0.182 0.000 0.811 629 E HN 0.371 nan 8.360 nan 0.000 0.502 630 D N -0.437 120.104 120.400 0.235 0.000 2.753 630 D HA 0.404 5.043 4.640 -0.002 0.000 0.224 630 D C -1.521 174.933 176.300 0.256 0.000 1.213 630 D CA -0.486 53.665 54.000 0.252 0.000 0.833 630 D CB 1.718 42.660 40.800 0.236 0.000 1.607 630 D HN -0.127 nan 8.370 nan 0.000 0.463 631 M N 2.715 122.468 119.600 0.254 0.000 2.413 631 M HA 0.565 5.044 4.480 -0.002 0.000 0.287 631 M C -1.863 174.569 176.300 0.221 0.000 1.186 631 M CA -0.643 54.811 55.300 0.256 0.000 0.927 631 M CB 1.833 34.564 32.600 0.218 0.000 1.715 631 M HN 0.247 nan 8.290 nan 0.000 0.478 632 V N 1.745 121.780 119.914 0.201 0.000 3.040 632 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 632 V C -1.522 174.588 176.094 0.028 0.000 1.115 632 V CA -1.041 61.343 62.300 0.141 0.000 0.998 632 V CB 2.017 33.942 31.823 0.170 0.000 1.042 632 V HN 0.843 nan 8.190 nan 0.000 0.433 633 L N 3.263 124.475 121.223 -0.017 0.000 2.265 633 L HA 0.549 4.888 4.340 -0.002 0.000 0.288 633 L C -1.043 175.735 176.870 -0.153 0.000 1.058 633 L CA -0.180 54.574 54.840 -0.143 0.000 0.809 633 L CB 0.826 42.813 42.059 -0.121 0.000 1.179 633 L HN 0.899 nan 8.230 nan 0.000 0.429 634 F N 6.790 126.463 119.950 -0.462 0.000 2.332 634 F HA 0.451 4.977 4.527 -0.002 0.000 0.368 634 F C -0.524 175.131 175.800 -0.241 0.000 1.110 634 F CA -0.091 57.619 58.000 -0.483 0.000 1.087 634 F CB 0.050 38.383 39.000 -1.111 0.000 1.235 634 F HN 0.579 nan 8.300 nan 0.000 0.470 635 H N 4.202 122.912 119.070 -0.601 0.000 3.121 635 H HA 0.143 4.698 4.556 -0.002 0.000 0.337 635 H C -0.190 174.904 175.328 -0.390 0.000 1.198 635 H CA -0.443 55.343 56.048 -0.437 0.000 1.274 635 H CB 1.254 30.819 29.762 -0.330 0.000 1.954 635 H HN 0.556 nan 8.280 nan 0.000 0.531 636 N N 2.619 120.998 118.700 -0.536 0.000 2.272 636 N HA -0.092 4.647 4.740 -0.002 0.000 0.185 636 N C 1.994 177.488 175.510 -0.027 0.000 1.014 636 N CA 1.194 54.073 53.050 -0.284 0.000 0.870 636 N CB 0.146 38.465 38.487 -0.280 0.000 0.975 636 N HN 0.474 nan 8.380 nan 0.000 0.433 637 L N 0.111 121.531 121.223 0.327 0.000 2.191 637 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 637 L C 2.234 179.150 176.870 0.077 0.000 1.103 637 L CA 1.289 56.252 54.840 0.205 0.000 0.769 637 L CB -0.892 41.296 42.059 0.215 0.000 0.908 637 L HN 0.436 nan 8.230 nan 0.000 0.438 638 T N -3.579 110.988 114.554 0.022 0.000 2.951 638 T HA -0.162 4.186 4.350 -0.002 0.000 0.268 638 T C 1.061 175.583 174.700 -0.295 0.000 1.073 638 T CA 0.663 62.718 62.100 -0.075 0.000 1.134 638 T CB -0.066 68.742 68.868 -0.100 0.000 0.884 638 T HN 0.340 nan 8.240 nan 0.000 0.479 639 Q N 2.444 121.962 119.800 -0.470 0.000 2.700 639 Q HA 0.335 4.674 4.340 -0.002 0.000 0.249 639 Q C -2.723 173.122 176.000 -0.258 0.000 1.033 639 Q CA -2.265 52.965 55.803 -0.955 0.000 0.804 639 Q CB 1.651 29.394 28.738 -1.657 0.000 1.164 639 Q HN 0.410 nan 8.270 nan 0.000 0.500 640 P HA -0.020 nan 4.420 nan 0.000 0.268 640 P C -0.298 177.206 177.300 0.340 0.000 1.208 640 P CA -0.121 63.101 63.100 0.203 0.000 0.777 640 P CB 0.766 32.594 31.700 0.213 0.000 0.875 641 R N 0.732 121.345 120.500 0.190 0.000 2.694 641 R HA 0.559 4.898 4.340 -0.002 0.000 0.268 641 R C 0.895 177.250 176.300 0.091 0.000 1.061 641 R CA 0.240 56.426 56.100 0.144 0.000 1.133 641 R CB -0.383 29.953 30.300 0.061 0.000 1.020 641 R HN 0.807 nan 8.270 nan 0.000 0.475 642 G N -0.527 108.270 108.800 -0.006 0.000 2.608 642 G HA2 0.344 4.303 3.960 -0.002 0.000 0.291 642 G HA3 0.344 4.303 3.960 -0.002 0.000 0.291 642 G C -1.409 173.329 174.900 -0.270 0.000 1.425 642 G CA -0.763 44.270 45.100 -0.111 0.000 0.787 642 G HN 0.302 nan 8.290 nan 0.000 0.484 643 V N 1.600 121.255 119.914 -0.433 0.000 2.530 643 V HA 0.247 4.366 4.120 -0.002 0.000 0.282 643 V C 0.269 175.858 176.094 -0.842 0.000 1.048 643 V CA -0.857 61.011 62.300 -0.720 0.000 0.997 643 V CB 1.361 32.424 31.823 -1.267 0.000 0.987 643 V HN 0.658 nan 8.190 nan 0.000 0.477 644 N N 3.965 122.280 118.700 -0.642 0.000 2.415 644 N HA 0.103 4.842 4.740 -0.002 0.000 0.246 644 N C 0.438 175.770 175.510 -0.297 0.000 1.078 644 N CA -0.200 52.504 53.050 -0.578 0.000 0.942 644 N CB 0.514 38.759 38.487 -0.403 0.000 1.140 644 N HN 0.686 nan 8.380 nan 0.000 0.501 645 W N 2.256 123.669 121.300 0.188 0.000 2.519 645 W HA -0.010 4.649 4.660 -0.002 0.000 0.266 645 W C 2.050 178.442 176.519 -0.211 0.000 1.253 645 W CA -0.023 57.367 57.345 0.074 0.000 1.274 645 W CB -0.011 29.576 29.460 0.212 0.000 1.114 645 W HN 0.565 nan 8.180 nan 0.000 0.596 646 C N -0.374 118.902 119.300 -0.040 0.000 2.468 646 C HA -0.003 4.456 4.460 -0.002 0.000 0.277 646 C C 1.485 176.367 174.990 -0.181 0.000 1.400 646 C CA 0.550 59.393 59.018 -0.292 0.000 1.770 646 C CB -0.651 27.000 27.740 -0.148 0.000 1.905 646 C HN 0.189 nan 8.230 nan 0.000 0.519 647 E N 0.005 120.144 120.200 -0.102 0.000 2.812 647 E HA 0.095 4.444 4.350 -0.002 0.000 0.211 647 E C 1.537 178.088 176.600 -0.083 0.000 0.986 647 E CA -0.164 56.184 56.400 -0.087 0.000 1.119 647 E CB -0.273 29.381 29.700 -0.076 0.000 1.046 647 E HN 0.567 nan 8.360 nan 0.000 0.474 648 R N 1.376 121.830 120.500 -0.077 0.000 2.096 648 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 648 R C 1.180 177.460 176.300 -0.033 0.000 1.127 648 R CA 1.734 57.790 56.100 -0.073 0.000 0.968 648 R CB 0.163 30.447 30.300 -0.027 0.000 0.861 648 R HN 0.194 nan 8.270 nan 0.000 0.440 649 T N -4.131 110.418 114.554 -0.008 0.000 2.841 649 T HA 0.146 4.495 4.350 -0.002 0.000 0.276 649 T C 1.152 175.848 174.700 -0.007 0.000 1.003 649 T CA -0.147 61.955 62.100 0.003 0.000 0.995 649 T CB 1.470 70.356 68.868 0.031 0.000 1.260 649 T HN 0.183 nan 8.240 nan 0.000 0.581 650 T N -0.810 113.745 114.554 0.001 0.000 3.051 650 T HA 0.042 4.391 4.350 -0.002 0.000 0.269 650 T C 0.844 175.543 174.700 -0.002 0.000 1.127 650 T CA 0.000 62.099 62.100 -0.002 0.000 1.107 650 T CB -0.626 68.243 68.868 0.003 0.000 0.898 650 T HN 0.464 nan 8.240 nan 0.000 0.517 651 L N 3.045 124.271 121.223 0.004 0.000 2.500 651 L HA 0.380 4.719 4.340 -0.002 0.000 0.272 651 L C 0.377 177.238 176.870 -0.016 0.000 1.149 651 L CA -0.259 54.584 54.840 0.006 0.000 0.897 651 L CB 0.206 42.280 42.059 0.025 0.000 1.178 651 L HN 0.147 nan 8.230 nan 0.000 0.473 652 S N 4.861 120.551 115.700 -0.016 0.000 2.531 652 S HA 0.142 4.611 4.470 -0.002 0.000 0.279 652 S C 0.904 175.476 174.600 -0.047 0.000 1.305 652 S CA 0.183 58.364 58.200 -0.031 0.000 1.058 652 S CB -0.267 62.921 63.200 -0.020 0.000 0.899 652 S HN 0.923 nan 8.310 nan 0.000 0.493 653 N N 2.923 121.576 118.700 -0.077 0.000 2.735 653 N HA -0.188 4.551 4.740 -0.002 0.000 0.248 653 N C 0.700 176.125 175.510 -0.141 0.000 1.083 653 N CA 1.842 54.830 53.050 -0.103 0.000 0.703 653 N CB -1.481 36.965 38.487 -0.068 0.000 1.005 653 N HN 1.355 nan 8.380 nan 0.000 0.550 654 G N -1.653 107.013 108.800 -0.223 0.000 2.186 654 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.266 654 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.266 654 G C 1.573 176.501 174.900 0.046 0.000 0.982 654 G CA 1.113 46.038 45.100 -0.293 0.000 0.670 654 G HN 1.821 nan 8.290 nan 0.000 0.533 655 G N -2.335 106.482 108.800 0.029 0.000 2.159 655 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.256 655 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.256 655 G C 0.662 175.607 174.900 0.075 0.000 0.977 655 G CA 0.705 45.844 45.100 0.065 0.000 0.652 655 G HN 1.604 nan 8.290 nan 0.000 0.531 656 c N 0.392 119.035 118.600 0.072 0.000 2.601 656 c HA 0.471 5.040 4.570 -0.002 0.000 0.409 656 c C 1.957 176.085 174.090 0.063 0.000 1.293 656 c CA 0.432 56.809 56.329 0.081 0.000 2.101 656 c CB 1.151 43.711 42.510 0.083 0.000 2.639 656 c HN 0.678 nan 8.230 nan 0.000 0.592 657 Q N 0.544 120.393 119.800 0.082 0.000 2.123 657 Q HA -0.133 4.206 4.340 -0.002 0.000 0.199 657 Q C 0.947 177.037 176.000 0.150 0.000 0.966 657 Q CA 1.899 57.757 55.803 0.093 0.000 0.845 657 Q CB 0.065 28.853 28.738 0.083 0.000 0.907 657 Q HN 0.912 nan 8.270 nan 0.000 0.439 658 Y N -0.703 119.597 120.300 -0.001 0.000 3.026 658 Y HA 0.352 4.901 4.550 -0.001 0.000 0.160 658 Y C -0.260 175.632 175.900 -0.013 0.000 0.896 658 Y CA -0.263 57.832 58.100 -0.009 0.000 1.769 658 Y CB 0.280 38.731 38.460 -0.015 0.000 1.264 658 Y HN -0.063 nan 8.280 nan 0.000 0.400 659 L N 0.706 121.900 121.223 -0.049 0.000 2.334 659 L HA 0.394 4.733 4.340 -0.002 0.000 0.275 659 L C -1.108 175.747 176.870 -0.024 0.000 1.036 659 L CA -0.847 53.908 54.840 -0.142 0.000 0.807 659 L CB 1.791 43.782 42.059 -0.113 0.000 1.231 659 L HN 0.366 nan 8.230 nan 0.000 0.438 660 C N 4.709 123.977 119.300 -0.054 0.000 2.322 660 C HA 0.680 5.139 4.460 -0.002 0.000 0.324 660 C C -0.477 174.493 174.990 -0.033 0.000 1.249 660 C CA -0.581 58.429 59.018 -0.014 0.000 1.453 660 C CB -0.450 27.227 27.740 -0.105 0.000 2.145 660 C HN 0.655 nan 8.230 nan 0.000 0.466 661 L N 7.699 128.933 121.223 0.018 0.000 2.381 661 L HA 0.585 4.924 4.340 -0.002 0.000 0.268 661 L C -2.137 174.716 176.870 -0.029 0.000 0.997 661 L CA -1.904 52.914 54.840 -0.037 0.000 0.818 661 L CB 2.437 44.488 42.059 -0.014 0.000 1.310 661 L HN 0.433 nan 8.230 nan 0.000 0.416 662 P HA 0.145 nan 4.420 nan 0.000 0.268 662 P C -1.021 176.221 177.300 -0.096 0.000 1.205 662 P CA -0.186 62.835 63.100 -0.131 0.000 0.771 662 P CB 0.933 32.475 31.700 -0.264 0.000 0.858 663 A N 4.501 127.251 122.820 -0.117 0.000 2.320 663 A HA 0.718 5.037 4.320 -0.002 0.000 0.334 663 A C -2.450 174.974 177.584 -0.268 0.000 1.147 663 A CA -2.096 49.836 52.037 -0.176 0.000 0.820 663 A CB 0.277 19.176 19.000 -0.169 0.000 1.218 663 A HN 0.384 nan 8.150 nan 0.000 0.482 664 P HA 0.133 nan 4.420 nan 0.000 0.271 664 P C -1.154 175.936 177.300 -0.350 0.000 1.216 664 P CA 0.027 62.692 63.100 -0.726 0.000 0.771 664 P CB 0.645 31.793 31.700 -0.920 0.000 0.864 665 Q N 3.121 122.800 119.800 -0.202 0.000 2.390 665 Q HA 0.302 4.641 4.340 -0.002 0.000 0.249 665 Q C 0.737 176.852 176.000 0.192 0.000 0.996 665 Q CA -0.193 55.633 55.803 0.039 0.000 0.899 665 Q CB 1.087 29.906 28.738 0.134 0.000 1.216 665 Q HN 0.530 nan 8.270 nan 0.000 0.465 666 I N 1.178 121.824 120.570 0.127 0.000 3.445 666 I HA -0.026 4.143 4.170 -0.002 0.000 0.288 666 I C 0.303 176.483 176.117 0.105 0.000 1.198 666 I CA 0.359 61.759 61.300 0.166 0.000 1.417 666 I CB 0.510 38.600 38.000 0.150 0.000 1.205 666 I HN 0.504 nan 8.210 nan 0.000 0.448 667 N N -1.188 117.554 118.700 0.070 0.000 2.972 667 N HA 0.323 5.062 4.740 -0.002 0.000 0.262 667 N C -2.475 173.037 175.510 0.003 0.000 1.478 667 N CA -1.432 51.648 53.050 0.051 0.000 0.841 667 N CB 0.284 38.817 38.487 0.077 0.000 1.512 667 N HN -0.386 nan 8.380 nan 0.000 0.548 668 P HA -0.053 nan 4.420 nan 0.000 0.222 668 P C -0.000 177.134 177.300 -0.276 0.000 1.147 668 P CA 1.392 64.378 63.100 -0.191 0.000 0.790 668 P CB -0.065 31.458 31.700 -0.295 0.000 0.780 669 H N -2.389 116.663 119.070 -0.030 0.000 2.539 669 H HA 0.218 4.773 4.556 -0.002 0.000 0.269 669 H C 0.420 175.700 175.328 -0.079 0.000 0.980 669 H CA -0.107 55.911 56.048 -0.051 0.000 1.152 669 H CB -0.181 29.556 29.762 -0.041 0.000 1.407 669 H HN -0.031 nan 8.280 nan 0.000 0.564 670 S N 2.678 118.377 115.700 -0.001 0.000 2.546 670 S HA 0.039 4.508 4.470 -0.002 0.000 0.290 670 S C -2.107 172.406 174.600 -0.145 0.000 1.290 670 S CA -0.993 57.170 58.200 -0.062 0.000 1.069 670 S CB 0.548 63.709 63.200 -0.065 0.000 0.846 670 S HN 0.184 nan 8.310 nan 0.000 0.495 671 P HA 0.165 nan 4.420 nan 0.000 0.269 671 P C 0.493 177.579 177.300 -0.357 0.000 1.215 671 P CA -0.378 62.555 63.100 -0.278 0.000 0.780 671 P CB 0.515 32.046 31.700 -0.281 0.000 0.898 672 K N 1.209 121.316 120.400 -0.488 0.000 2.323 672 K HA 0.174 4.493 4.320 -0.002 0.000 0.197 672 K C 0.608 177.043 176.600 -0.276 0.000 1.043 672 K CA 0.761 56.655 56.287 -0.654 0.000 0.997 672 K CB -0.214 31.452 32.500 -1.389 0.000 0.807 672 K HN 0.620 nan 8.250 nan 0.000 0.497 673 F N -1.252 118.549 119.950 -0.248 0.000 2.741 673 F HA 0.543 5.069 4.527 -0.002 0.000 0.313 673 F C -0.872 174.869 175.800 -0.098 0.000 1.153 673 F CA -1.249 56.670 58.000 -0.134 0.000 0.931 673 F CB 1.145 40.125 39.000 -0.034 0.000 1.335 673 F HN -0.154 nan 8.300 nan 0.000 0.460 674 T N -1.415 113.204 114.554 0.109 0.000 2.896 674 T HA 0.643 4.992 4.350 -0.002 0.000 0.297 674 T C -1.196 173.605 174.700 0.169 0.000 1.108 674 T CA -0.845 61.262 62.100 0.011 0.000 1.004 674 T CB 1.125 69.961 68.868 -0.054 0.000 1.159 674 T HN 0.967 nan 8.240 nan 0.000 0.499 675 c N 1.818 120.489 118.600 0.118 0.000 2.466 675 c HA 0.940 5.509 4.570 -0.002 0.000 0.379 675 c C 0.903 175.031 174.090 0.064 0.000 1.251 675 c CA -0.194 56.204 56.329 0.115 0.000 2.263 675 c CB -0.182 42.391 42.510 0.105 0.000 2.511 675 c HN 1.190 nan 8.230 nan 0.000 0.573 676 A N 1.573 124.437 122.820 0.074 0.000 2.527 676 A HA 0.865 5.184 4.320 -0.002 0.000 0.293 676 A C -0.878 176.790 177.584 0.139 0.000 1.117 676 A CA -0.342 51.733 52.037 0.063 0.000 0.723 676 A CB 0.840 19.857 19.000 0.028 0.000 1.313 676 A HN 0.904 nan 8.150 nan 0.000 0.411 677 C N 0.427 119.776 119.300 0.083 0.000 2.719 677 C HA 0.766 5.225 4.460 -0.002 0.000 0.327 677 C C -2.448 172.496 174.990 -0.077 0.000 1.238 677 C CA -1.116 57.914 59.018 0.021 0.000 1.727 677 C CB 1.337 29.043 27.740 -0.056 0.000 2.256 677 C HN 0.711 nan 8.230 nan 0.000 0.489 678 P HA 0.104 nan 4.420 nan 0.000 0.269 678 P C -0.790 176.407 177.300 -0.173 0.000 1.217 678 P CA 0.123 62.996 63.100 -0.378 0.000 0.783 678 P CB 0.297 31.630 31.700 -0.612 0.000 0.898 679 D N 0.885 121.221 120.400 -0.107 0.000 2.525 679 D HA 0.209 4.848 4.640 -0.002 0.000 0.235 679 D C 1.665 177.915 176.300 -0.084 0.000 1.137 679 D CA 2.027 55.978 54.000 -0.081 0.000 0.868 679 D CB -0.204 40.562 40.800 -0.057 0.000 1.180 679 D HN 0.683 nan 8.370 nan 0.000 0.465 680 G N 1.502 110.260 108.800 -0.070 0.000 2.241 680 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 680 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 680 G C 0.401 175.261 174.900 -0.067 0.000 0.998 680 G CA 0.236 45.300 45.100 -0.061 0.000 0.621 680 G HN 0.466 nan 8.290 nan 0.000 0.519 681 M N 0.405 119.954 119.600 -0.086 0.000 2.528 681 M HA 0.720 5.199 4.480 -0.002 0.000 0.318 681 M C 0.146 176.405 176.300 -0.067 0.000 1.195 681 M CA -0.583 54.667 55.300 -0.084 0.000 1.000 681 M CB 1.813 34.340 32.600 -0.122 0.000 1.615 681 M HN 0.038 nan 8.290 nan 0.000 0.469 682 L N 1.615 122.806 121.223 -0.053 0.000 2.333 682 L HA 0.537 4.876 4.340 -0.002 0.000 0.269 682 L C -0.799 176.051 176.870 -0.033 0.000 1.010 682 L CA -1.177 53.639 54.840 -0.040 0.000 0.818 682 L CB 1.856 43.896 42.059 -0.032 0.000 1.306 682 L HN 0.489 nan 8.230 nan 0.000 0.430 683 L N 2.379 123.587 121.223 -0.025 0.000 2.360 683 L HA 0.453 4.792 4.340 -0.002 0.000 0.276 683 L C 0.479 177.341 176.870 -0.013 0.000 1.121 683 L CA 0.312 55.144 54.840 -0.014 0.000 0.845 683 L CB 0.941 42.994 42.059 -0.010 0.000 1.143 683 L HN 0.717 nan 8.230 nan 0.000 0.452 684 A N 5.530 128.345 122.820 -0.009 0.000 2.366 684 A HA 0.265 4.584 4.320 -0.002 0.000 0.250 684 A C 1.239 178.818 177.584 -0.009 0.000 1.099 684 A CA -0.057 51.975 52.037 -0.009 0.000 0.794 684 A CB 0.183 19.180 19.000 -0.004 0.000 1.056 684 A HN 0.879 nan 8.150 nan 0.000 0.499 685 R N -0.171 120.323 120.500 -0.010 0.000 2.241 685 R HA -0.122 4.217 4.340 -0.002 0.000 0.224 685 R C 0.790 177.084 176.300 -0.010 0.000 1.101 685 R CA 1.353 57.446 56.100 -0.011 0.000 0.995 685 R CB -0.164 30.129 30.300 -0.011 0.000 0.870 685 R HN 0.905 nan 8.270 nan 0.000 0.463 686 D N -0.166 120.232 120.400 -0.004 0.000 2.371 686 D HA -0.149 4.490 4.640 -0.002 0.000 0.221 686 D C 0.833 177.134 176.300 0.001 0.000 0.986 686 D CA 0.405 54.404 54.000 -0.001 0.000 0.899 686 D CB -0.093 40.711 40.800 0.006 0.000 0.902 686 D HN 0.134 nan 8.370 nan 0.000 0.530 687 M N -2.126 117.472 119.600 -0.002 0.000 2.943 687 M HA -0.284 4.195 4.480 -0.002 0.000 0.198 687 M C 0.812 177.123 176.300 0.018 0.000 0.606 687 M CA 1.004 56.301 55.300 -0.004 0.000 0.744 687 M CB -1.248 31.338 32.600 -0.023 0.000 2.671 687 M HN 0.158 nan 8.290 nan 0.000 0.342 688 R N -1.654 118.864 120.500 0.029 0.000 2.551 688 R HA 0.288 4.627 4.340 -0.002 0.000 0.202 688 R C 0.390 176.719 176.300 0.049 0.000 0.861 688 R CA 0.393 56.524 56.100 0.052 0.000 1.018 688 R CB 0.692 31.026 30.300 0.057 0.000 1.435 688 R HN 0.217 nan 8.270 nan 0.000 0.659 689 S N 0.140 115.860 115.700 0.032 0.000 2.652 689 S HA 0.354 4.823 4.470 -0.002 0.000 0.270 689 S C -0.244 174.364 174.600 0.014 0.000 1.243 689 S CA -0.535 57.681 58.200 0.026 0.000 0.999 689 S CB 1.709 64.918 63.200 0.015 0.000 0.973 689 S HN 0.225 nan 8.310 nan 0.000 0.544 690 C N 2.247 121.548 119.300 0.003 0.000 2.379 690 C HA 0.720 5.179 4.460 -0.002 0.000 0.323 690 C C -0.211 174.758 174.990 -0.034 0.000 1.262 690 C CA -0.844 58.159 59.018 -0.025 0.000 1.581 690 C CB -0.534 27.172 27.740 -0.057 0.000 2.221 690 C HN 0.679 nan 8.230 nan 0.000 0.497 691 L N 2.339 123.540 121.223 -0.038 0.000 2.354 691 L HA 0.665 5.004 4.340 -0.002 0.000 0.264 691 L C 0.753 177.597 176.870 -0.043 0.000 1.008 691 L CA -0.215 54.605 54.840 -0.035 0.000 0.819 691 L CB 2.326 44.370 42.059 -0.024 0.000 1.339 691 L HN 0.817 nan 8.230 nan 0.000 0.420 692 T N 0.000 114.530 114.554 -0.039 0.000 3.816 692 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 692 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 692 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 692 T HN 0.000 nan 8.240 nan 0.000 0.658