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_B DATA FIRST_RESID 377 DATA SEQUENCE IAYLFFTNRH EVRKMTLXXS EYTSLIPNLR NVVALDTEVA SNRIYWSDLS DATA SEQUENCE QRMICSTQXX 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 0.000 175.857 176.117 -0.433 0.000 1.063 377 I CA 0.000 61.150 61.300 -0.250 0.000 1.566 377 I CB 0.000 37.821 38.000 -0.298 0.000 1.214 378 A N 5.262 127.832 122.820 -0.417 0.000 2.327 378 A HA 0.838 5.158 4.320 -0.001 0.000 0.283 378 A C -1.558 175.606 177.584 -0.699 0.000 1.127 378 A CA 0.114 51.856 52.037 -0.492 0.000 0.810 378 A CB 0.392 18.816 19.000 -0.960 0.000 1.066 378 A HN 0.545 nan 8.150 nan 0.000 0.492 379 Y N 0.170 120.368 120.300 -0.168 0.000 2.536 379 Y HA 0.579 5.128 4.550 -0.001 0.000 0.347 379 Y C -0.204 175.574 175.900 -0.203 0.000 1.000 379 Y CA -0.714 57.321 58.100 -0.109 0.000 1.051 379 Y CB 1.924 40.414 38.460 0.050 0.000 1.259 379 Y HN 0.517 nan 8.280 nan 0.000 0.468 380 L N 3.020 124.291 121.223 0.080 0.000 2.307 380 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 380 L C -1.318 175.773 176.870 0.369 0.000 1.023 380 L CA -0.583 54.297 54.840 0.066 0.000 0.810 380 L CB 0.777 42.834 42.059 -0.003 0.000 1.231 380 L HN 0.401 nan 8.230 nan 0.000 0.423 381 F N 3.816 123.833 119.950 0.112 0.000 2.436 381 F HA 0.591 5.118 4.527 -0.001 0.000 0.340 381 F C -0.012 175.864 175.800 0.127 0.000 1.113 381 F CA -1.552 56.454 58.000 0.010 0.000 1.022 381 F CB 1.355 40.315 39.000 -0.066 0.000 1.128 381 F HN 0.207 nan 8.300 nan 0.000 0.466 382 F N -0.981 119.023 119.950 0.089 0.000 2.626 382 F HA 0.718 5.245 4.527 -0.001 0.000 0.311 382 F C -0.433 175.340 175.800 -0.044 0.000 1.088 382 F CA -1.421 56.606 58.000 0.044 0.000 0.949 382 F CB 1.047 40.073 39.000 0.043 0.000 1.322 382 F HN 0.398 nan 8.300 nan 0.000 0.461 383 T N -0.433 114.216 114.554 0.158 0.000 2.897 383 T HA 0.351 4.700 4.350 -0.001 0.000 0.294 383 T C -0.427 174.294 174.700 0.034 0.000 1.004 383 T CA -0.387 61.709 62.100 -0.007 0.000 1.106 383 T CB 1.056 69.959 68.868 0.059 0.000 0.949 383 T HN 0.803 nan 8.240 nan 0.000 0.520 384 N N 1.155 119.756 118.700 -0.165 0.000 2.588 384 N HA 0.198 4.938 4.740 -0.001 0.000 0.298 384 N C 0.735 176.091 175.510 -0.257 0.000 1.718 384 N CA -0.342 52.609 53.050 -0.164 0.000 0.888 384 N CB -0.202 38.114 38.487 -0.285 0.000 1.389 384 N HN 0.927 nan 8.380 nan 0.000 0.491 385 R N -0.416 119.997 120.500 -0.144 0.000 1.206 385 R HA -0.373 3.966 4.340 -0.001 0.000 0.020 385 R C 0.307 176.557 176.300 -0.083 0.000 0.960 385 R CA 2.758 58.810 56.100 -0.080 0.000 1.963 385 R CB -1.550 28.741 30.300 -0.014 0.000 0.163 385 R HN 0.638 nan 8.270 nan 0.000 0.724 386 H N 0.715 119.736 119.070 -0.082 0.000 2.529 386 H HA 0.445 5.000 4.556 -0.001 0.000 0.277 386 H C 0.005 175.234 175.328 -0.165 0.000 1.004 386 H CA 0.409 56.398 56.048 -0.097 0.000 1.167 386 H CB 0.130 29.849 29.762 -0.073 0.000 1.445 386 H HN 0.642 nan 8.280 nan 0.000 0.554 387 E N -1.104 118.821 120.200 -0.458 0.000 2.422 387 E HA 0.408 4.757 4.350 -0.001 0.000 0.280 387 E C -1.862 174.422 176.600 -0.528 0.000 1.091 387 E CA -1.195 54.930 56.400 -0.457 0.000 0.849 387 E CB 1.109 30.558 29.700 -0.418 0.000 1.353 387 E HN -0.017 nan 8.360 nan 0.000 0.449 388 V N 1.272 120.835 119.914 -0.585 0.000 2.394 388 V HA 0.465 4.585 4.120 -0.001 0.000 0.282 388 V C 0.021 175.696 176.094 -0.698 0.000 1.031 388 V CA -0.563 61.375 62.300 -0.603 0.000 0.881 388 V CB 1.157 32.622 31.823 -0.597 0.000 0.982 388 V HN 0.508 nan 8.190 nan 0.000 0.451 389 R N 3.240 123.201 120.500 -0.898 0.000 2.598 389 R HA 0.612 4.951 4.340 -0.001 0.000 0.279 389 R C -0.523 175.321 176.300 -0.759 0.000 0.984 389 R CA -0.882 54.635 56.100 -0.973 0.000 0.999 389 R CB 2.060 31.535 30.300 -1.374 0.000 1.114 389 R HN 0.621 nan 8.270 nan 0.000 0.493 390 K N 3.382 123.465 120.400 -0.529 0.000 2.324 390 K HA 0.510 4.830 4.320 -0.001 0.000 0.253 390 K C -1.038 175.566 176.600 0.007 0.000 0.932 390 K CA -0.591 55.578 56.287 -0.198 0.000 0.799 390 K CB 1.407 33.688 32.500 -0.365 0.000 1.154 390 K HN 0.643 nan 8.250 nan 0.000 0.425 391 M N 0.605 120.360 119.600 0.259 0.000 2.520 391 M HA 0.368 4.847 4.480 -0.001 0.000 0.283 391 M C -0.634 175.856 176.300 0.317 0.000 1.237 391 M CA -0.813 54.679 55.300 0.320 0.000 0.885 391 M CB 1.827 34.694 32.600 0.446 0.000 1.727 391 M HN 0.586 nan 8.290 nan 0.000 0.468 392 T N 0.034 114.735 114.554 0.245 0.000 2.788 392 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 392 T C 0.596 175.293 174.700 -0.004 0.000 0.984 392 T CA -0.915 61.235 62.100 0.083 0.000 0.972 392 T CB 0.740 69.630 68.868 0.038 0.000 1.039 392 T HN 0.653 nan 8.240 nan 0.000 0.530 397 E N -0.089 120.184 120.200 0.121 0.000 2.199 397 E HA 0.609 4.959 4.350 -0.001 0.000 0.269 397 E C -2.098 174.645 176.600 0.239 0.000 0.899 397 E CA -0.842 55.651 56.400 0.154 0.000 0.772 397 E CB 1.803 31.607 29.700 0.172 0.000 1.155 397 E HN 0.420 nan 8.360 nan 0.000 0.408 398 Y N 3.478 123.793 120.300 0.025 0.000 2.301 398 Y HA 0.259 4.808 4.550 -0.001 0.000 0.325 398 Y C -1.303 174.577 175.900 -0.033 0.000 1.103 398 Y CA -0.322 57.787 58.100 0.016 0.000 1.182 398 Y CB 1.355 39.830 38.460 0.026 0.000 1.139 398 Y HN 0.623 nan 8.280 nan 0.000 0.443 399 T N 0.339 114.719 114.554 -0.291 0.000 2.864 399 T HA 0.413 4.762 4.350 -0.001 0.000 0.299 399 T C -0.797 173.650 174.700 -0.422 0.000 1.166 399 T CA -1.118 60.805 62.100 -0.296 0.000 1.007 399 T CB 1.610 70.357 68.868 -0.201 0.000 1.219 399 T HN 0.427 nan 8.240 nan 0.000 0.506 400 S N 0.591 116.084 115.700 -0.345 0.000 2.448 400 S HA 0.297 4.766 4.470 -0.001 0.000 0.279 400 S C 0.720 175.091 174.600 -0.383 0.000 1.195 400 S CA -0.814 57.163 58.200 -0.371 0.000 1.051 400 S CB -0.026 63.021 63.200 -0.255 0.000 0.948 400 S HN 0.671 nan 8.310 nan 0.000 0.493 401 L N 6.532 127.458 121.223 -0.496 0.000 2.121 401 L HA 0.480 4.819 4.340 -0.001 0.000 0.200 401 L C 0.044 176.635 176.870 -0.465 0.000 1.077 401 L CA 1.327 55.842 54.840 -0.542 0.000 0.766 401 L CB 0.089 41.664 42.059 -0.806 0.000 0.931 401 L HN 0.625 nan 8.230 nan 0.000 0.452 402 I N 2.420 122.676 120.570 -0.523 0.000 2.405 402 I HA 0.373 4.542 4.170 -0.001 0.000 0.280 402 I C -2.445 173.425 176.117 -0.411 0.000 1.027 402 I CA -2.276 58.714 61.300 -0.517 0.000 1.161 402 I CB 0.585 38.059 38.000 -0.876 0.000 1.300 402 I HN 0.098 nan 8.210 nan 0.000 0.463 403 P HA 0.296 nan 4.420 nan 0.000 0.281 403 P C -0.363 176.933 177.300 -0.008 0.000 1.281 403 P CA -0.356 62.679 63.100 -0.107 0.000 0.811 403 P CB 0.825 32.483 31.700 -0.070 0.000 1.154 404 N N -1.289 117.426 118.700 0.025 0.000 2.738 404 N HA -0.134 4.605 4.740 -0.001 0.000 0.249 404 N C -0.526 175.035 175.510 0.085 0.000 1.047 404 N CA 0.796 53.876 53.050 0.051 0.000 0.707 404 N CB -1.874 36.633 38.487 0.034 0.000 0.937 404 N HN 0.426 nan 8.380 nan 0.000 0.545 405 L N -0.184 121.055 121.223 0.027 0.000 2.375 405 L HA 0.383 4.723 4.340 -0.001 0.000 0.268 405 L C 1.960 178.867 176.870 0.062 0.000 1.058 405 L CA -0.836 54.016 54.840 0.020 0.000 0.803 405 L CB 1.112 43.070 42.059 -0.168 0.000 1.212 405 L HN -0.016 nan 8.230 nan 0.000 0.451 406 R N 0.593 121.142 120.500 0.083 0.000 2.064 406 R HA 0.059 4.398 4.340 -0.001 0.000 0.221 406 R C 0.218 176.560 176.300 0.069 0.000 1.136 406 R CA 0.750 56.895 56.100 0.075 0.000 0.980 406 R CB 0.093 30.439 30.300 0.077 0.000 0.876 406 R HN 0.545 nan 8.270 nan 0.000 0.437 407 N N 0.274 119.017 118.700 0.072 0.000 2.884 407 N HA 0.014 4.753 4.740 -0.001 0.000 0.211 407 N C -1.775 173.783 175.510 0.080 0.000 1.442 407 N CA -0.092 52.997 53.050 0.065 0.000 0.757 407 N CB 0.971 39.498 38.487 0.068 0.000 1.461 407 N HN -0.104 nan 8.380 nan 0.000 0.557 408 V N 2.069 122.012 119.914 0.048 0.000 2.530 408 V HA 0.364 4.484 4.120 -0.001 0.000 0.282 408 V C 1.042 177.185 176.094 0.082 0.000 1.048 408 V CA 0.234 62.580 62.300 0.077 0.000 0.997 408 V CB 1.212 33.004 31.823 -0.052 0.000 0.987 408 V HN 0.343 nan 8.190 nan 0.000 0.477 409 V N 3.593 123.590 119.914 0.138 0.000 3.485 409 V HA 0.810 4.930 4.120 -0.001 0.000 0.280 409 V C 0.342 176.550 176.094 0.190 0.000 1.495 409 V CA 0.575 62.968 62.300 0.154 0.000 1.018 409 V CB -0.073 31.848 31.823 0.163 0.000 0.818 409 V HN 1.220 nan 8.190 nan 0.000 0.436 410 A N 1.252 124.193 122.820 0.202 0.000 2.572 410 A HA 0.939 5.258 4.320 -0.001 0.000 0.295 410 A C -1.152 176.583 177.584 0.252 0.000 1.072 410 A CA -0.352 51.819 52.037 0.223 0.000 0.691 410 A CB 2.213 21.343 19.000 0.217 0.000 1.291 410 A HN 1.313 nan 8.150 nan 0.000 0.404 411 L N -1.268 120.110 121.223 0.259 0.000 2.671 411 L HA 1.016 5.355 4.340 -0.001 0.000 0.259 411 L C -1.802 175.248 176.870 0.300 0.000 1.021 411 L CA -0.714 54.305 54.840 0.297 0.000 0.871 411 L CB 2.289 44.505 42.059 0.261 0.000 1.472 411 L HN 0.668 nan 8.230 nan 0.000 0.410 412 D N -0.200 120.408 120.400 0.347 0.000 2.639 412 D HA 0.702 5.341 4.640 -0.001 0.000 0.271 412 D C -1.449 175.109 176.300 0.430 0.000 1.254 412 D CA 0.531 54.734 54.000 0.339 0.000 0.810 412 D CB 2.757 43.728 40.800 0.284 0.000 1.351 412 D HN 1.019 nan 8.370 nan 0.000 0.427 413 T N -1.977 112.819 114.554 0.403 0.000 2.901 413 T HA 0.699 5.048 4.350 -0.001 0.000 0.293 413 T C -0.794 174.148 174.700 0.402 0.000 1.084 413 T CA -0.788 61.593 62.100 0.469 0.000 1.008 413 T CB 1.623 70.813 68.868 0.537 0.000 1.170 413 T HN 0.224 nan 8.240 nan 0.000 0.509 414 E N 1.293 121.753 120.200 0.434 0.000 2.101 414 E HA 0.392 4.742 4.350 -0.001 0.000 0.260 414 E C 0.836 177.588 176.600 0.253 0.000 0.897 414 E CA -0.552 56.047 56.400 0.333 0.000 0.744 414 E CB 1.507 31.432 29.700 0.375 0.000 1.140 414 E HN 0.473 nan 8.360 nan 0.000 0.419 415 V N 2.598 122.553 119.914 0.067 0.000 2.261 415 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 415 V C 2.169 178.253 176.094 -0.017 0.000 1.047 415 V CA 2.489 64.730 62.300 -0.099 0.000 1.015 415 V CB -0.476 31.051 31.823 -0.493 0.000 0.642 415 V HN 0.763 nan 8.190 nan 0.000 0.446 416 A N -0.459 122.346 122.820 -0.025 0.000 1.933 416 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 416 A C 2.339 179.969 177.584 0.077 0.000 1.175 416 A CA 2.219 54.265 52.037 0.016 0.000 0.628 416 A CB -0.546 18.468 19.000 0.024 0.000 0.814 416 A HN 0.524 nan 8.150 nan 0.000 0.444 417 S N -0.752 115.020 115.700 0.120 0.000 2.558 417 S HA 0.063 4.532 4.470 -0.001 0.000 0.217 417 S C 0.370 175.057 174.600 0.145 0.000 0.975 417 S CA 0.329 58.605 58.200 0.128 0.000 0.912 417 S CB -0.404 62.885 63.200 0.148 0.000 0.776 417 S HN 0.736 nan 8.310 nan 0.000 0.526 418 N N 1.116 119.936 118.700 0.200 0.000 2.740 418 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 418 N C -0.604 175.002 175.510 0.160 0.000 1.062 418 N CA 0.443 53.629 53.050 0.226 0.000 0.704 418 N CB -0.714 37.864 38.487 0.152 0.000 0.968 418 N HN 0.398 nan 8.380 nan 0.000 0.547 419 R N 0.372 120.989 120.500 0.195 0.000 2.637 419 R HA 0.698 5.037 4.340 -0.001 0.000 0.291 419 R C -0.622 175.761 176.300 0.138 0.000 0.963 419 R CA -0.777 55.381 56.100 0.097 0.000 0.901 419 R CB 2.183 32.526 30.300 0.072 0.000 1.160 419 R HN 0.195 nan 8.270 nan 0.000 0.457 420 I N 1.906 122.472 120.570 -0.007 0.000 2.569 420 I HA 0.435 4.604 4.170 -0.001 0.000 0.296 420 I C -1.430 174.671 176.117 -0.027 0.000 1.028 420 I CA -0.797 60.579 61.300 0.127 0.000 1.082 420 I CB 1.293 39.355 38.000 0.104 0.000 1.264 420 I HN 0.541 nan 8.210 nan 0.000 0.429 421 Y N 5.337 125.783 120.300 0.244 0.000 2.485 421 Y HA 0.621 5.171 4.550 -0.001 0.000 0.345 421 Y C -0.931 175.128 175.900 0.266 0.000 0.998 421 Y CA -0.371 57.797 58.100 0.114 0.000 1.059 421 Y CB 1.652 40.146 38.460 0.055 0.000 1.234 421 Y HN 0.676 nan 8.280 nan 0.000 0.461 422 W N 0.041 121.385 121.300 0.073 0.000 3.137 422 W HA 0.722 5.381 4.660 -0.001 0.000 0.324 422 W C -1.789 174.729 176.519 -0.001 0.000 1.253 422 W CA -1.272 56.087 57.345 0.025 0.000 1.183 422 W CB 1.210 30.636 29.460 -0.057 0.000 1.424 422 W HN 0.391 nan 8.180 nan 0.000 0.566 423 S N 1.677 117.508 115.700 0.219 0.000 2.433 423 S HA 0.282 4.751 4.470 -0.001 0.000 0.310 423 S C -1.334 173.387 174.600 0.202 0.000 1.097 423 S CA -0.422 57.834 58.200 0.093 0.000 1.103 423 S CB 0.487 63.740 63.200 0.089 0.000 0.992 423 S HN 0.496 nan 8.310 nan 0.000 0.469 424 D N 5.069 125.555 120.400 0.144 0.000 2.414 424 D HA 0.259 4.898 4.640 -0.001 0.000 0.232 424 D C 1.103 177.460 176.300 0.095 0.000 1.070 424 D CA -0.415 53.690 54.000 0.176 0.000 0.839 424 D CB 1.118 42.055 40.800 0.230 0.000 1.079 424 D HN 0.573 nan 8.370 nan 0.000 0.521 425 L N 2.104 123.384 121.223 0.095 0.000 2.291 425 L HA -0.068 4.271 4.340 -0.001 0.000 0.214 425 L C 2.135 179.044 176.870 0.065 0.000 1.120 425 L CA 0.436 55.322 54.840 0.077 0.000 0.799 425 L CB -0.118 41.993 42.059 0.087 0.000 0.925 425 L HN 0.257 nan 8.230 nan 0.000 0.446 426 S N -0.837 114.904 115.700 0.068 0.000 2.425 426 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 426 S C 1.868 176.499 174.600 0.051 0.000 1.024 426 S CA 0.750 58.984 58.200 0.057 0.000 0.951 426 S CB 0.067 63.302 63.200 0.058 0.000 0.796 426 S HN 0.398 nan 8.310 nan 0.000 0.498 427 Q N 0.626 120.460 119.800 0.058 0.000 2.424 427 Q HA 0.219 4.558 4.340 -0.001 0.000 0.204 427 Q C 0.105 176.118 176.000 0.021 0.000 0.933 427 Q CA -0.010 55.819 55.803 0.044 0.000 0.929 427 Q CB 0.197 28.971 28.738 0.061 0.000 1.037 427 Q HN 0.269 nan 8.270 nan 0.000 0.511 428 R N 0.668 121.180 120.500 0.021 0.000 3.261 428 R HA -0.155 4.184 4.340 -0.001 0.000 0.257 428 R C -1.160 175.120 176.300 -0.034 0.000 1.014 428 R CA 0.881 56.984 56.100 0.005 0.000 0.681 428 R CB -1.536 28.771 30.300 0.013 0.000 1.155 428 R HN 0.386 nan 8.270 nan 0.000 0.424 429 M N -1.235 118.328 119.600 -0.062 0.000 2.682 429 M HA 0.474 4.953 4.480 -0.001 0.000 0.272 429 M C -1.088 175.087 176.300 -0.209 0.000 1.232 429 M CA -1.159 54.060 55.300 -0.136 0.000 0.849 429 M CB 1.728 34.254 32.600 -0.123 0.000 1.695 429 M HN -0.028 nan 8.290 nan 0.000 0.481 430 I N 1.611 121.999 120.570 -0.304 0.000 2.359 430 I HA 0.559 4.728 4.170 -0.001 0.000 0.294 430 I C -0.741 175.112 176.117 -0.441 0.000 0.987 430 I CA -0.430 60.645 61.300 -0.375 0.000 1.225 430 I CB 1.586 39.324 38.000 -0.437 0.000 1.366 430 I HN 0.734 nan 8.210 nan 0.000 0.466 431 C N 3.386 122.250 119.300 -0.727 0.000 2.913 431 C HA 0.893 5.352 4.460 -0.001 0.000 0.322 431 C C 0.006 174.311 174.990 -1.141 0.000 1.292 431 C CA -0.555 57.876 59.018 -0.978 0.000 1.649 431 C CB 1.734 28.568 27.740 -1.509 0.000 2.139 431 C HN 0.857 nan 8.230 nan 0.000 0.475 432 S N -0.255 114.872 115.700 -0.955 0.000 2.596 432 S HA 0.876 5.345 4.470 -0.001 0.000 0.270 432 S C -1.083 173.307 174.600 -0.350 0.000 1.155 432 S CA -0.403 57.340 58.200 -0.761 0.000 0.827 432 S CB 1.864 64.564 63.200 -0.833 0.000 1.130 432 S HN 1.092 nan 8.310 nan 0.000 0.467 433 T N -0.058 114.406 114.554 -0.151 0.000 2.749 433 T HA 0.462 4.811 4.350 -0.001 0.000 0.310 433 T C -1.284 173.405 174.700 -0.019 0.000 1.496 433 T CA -0.444 61.673 62.100 0.028 0.000 1.006 433 T CB 1.829 70.847 68.868 0.251 0.000 1.457 433 T HN 0.932 nan 8.240 nan 0.000 0.497 445 D N 1.628 122.052 120.400 0.041 0.000 2.225 445 D HA 0.399 5.038 4.640 -0.001 0.000 0.249 445 D C -0.251 175.963 176.300 -0.142 0.000 1.052 445 D CA -0.118 53.849 54.000 -0.054 0.000 0.909 445 D CB 1.898 42.653 40.800 -0.075 0.000 1.186 445 D HN 0.347 nan 8.370 nan 0.000 0.431 446 T N 1.143 115.632 114.554 -0.108 0.000 2.780 446 T HA 0.233 4.582 4.350 -0.001 0.000 0.294 446 T C 1.453 176.071 174.700 -0.138 0.000 0.949 446 T CA -0.575 61.442 62.100 -0.139 0.000 1.074 446 T CB 1.462 70.276 68.868 -0.089 0.000 0.910 446 T HN 0.065 nan 8.240 nan 0.000 0.501 447 V N 3.305 123.110 119.914 -0.182 0.000 2.484 447 V HA 0.251 4.370 4.120 -0.001 0.000 0.236 447 V C 0.572 176.564 176.094 -0.170 0.000 1.062 447 V CA 0.530 62.743 62.300 -0.145 0.000 1.081 447 V CB 0.111 31.858 31.823 -0.126 0.000 0.751 447 V HN 0.680 nan 8.190 nan 0.000 0.484 448 I N 0.978 121.398 120.570 -0.251 0.000 2.465 448 I HA 0.391 4.560 4.170 -0.001 0.000 0.291 448 I C 0.412 176.412 176.117 -0.195 0.000 1.014 448 I CA 0.251 61.396 61.300 -0.259 0.000 1.093 448 I CB 1.525 39.223 38.000 -0.504 0.000 1.267 448 I HN 0.355 nan 8.210 nan 0.000 0.431 449 S N 5.057 120.689 115.700 -0.113 0.000 2.817 449 S HA 0.389 4.858 4.470 -0.001 0.000 0.262 449 S C 0.471 175.050 174.600 -0.036 0.000 1.051 449 S CA -0.502 57.653 58.200 -0.076 0.000 1.185 449 S CB 0.761 63.927 63.200 -0.057 0.000 1.152 449 S HN 0.622 nan 8.310 nan 0.000 0.653 450 R N 1.269 121.759 120.500 -0.018 0.000 2.854 450 R HA 0.424 4.763 4.340 -0.001 0.000 0.271 450 R C -1.129 175.199 176.300 0.048 0.000 0.994 450 R CA -0.494 55.615 56.100 0.015 0.000 0.945 450 R CB 0.718 31.031 30.300 0.022 0.000 1.194 450 R HN 0.113 nan 8.270 nan 0.000 0.476 451 D N 1.298 121.733 120.400 0.059 0.000 2.697 451 D HA -0.219 4.420 4.640 -0.001 0.000 0.238 451 D C -0.547 175.832 176.300 0.132 0.000 1.152 451 D CA 1.159 55.212 54.000 0.088 0.000 0.666 451 D CB -0.844 40.016 40.800 0.100 0.000 1.037 451 D HN 0.392 nan 8.370 nan 0.000 0.423 452 I N -0.618 120.011 120.570 0.099 0.000 2.569 452 I HA 0.096 4.265 4.170 -0.001 0.000 0.290 452 I C 0.400 176.568 176.117 0.084 0.000 1.088 452 I CA -0.541 60.825 61.300 0.109 0.000 1.047 452 I CB 1.714 39.730 38.000 0.027 0.000 1.237 452 I HN -0.205 nan 8.210 nan 0.000 0.421 453 Q N 5.213 125.076 119.800 0.106 0.000 2.563 453 Q HA 0.455 4.795 4.340 -0.001 0.000 0.186 453 Q C -0.088 175.968 176.000 0.095 0.000 0.805 453 Q CA 0.275 56.131 55.803 0.089 0.000 0.828 453 Q CB 0.760 29.551 28.738 0.088 0.000 1.157 453 Q HN 0.703 nan 8.270 nan 0.000 0.619 454 A N 2.265 125.158 122.820 0.122 0.000 3.082 454 A HA 0.476 4.795 4.320 -0.001 0.000 0.328 454 A C -2.532 175.153 177.584 0.168 0.000 1.089 454 A CA -1.184 50.932 52.037 0.132 0.000 0.802 454 A CB 0.511 19.592 19.000 0.135 0.000 1.138 454 A HN -0.035 nan 8.150 nan 0.000 0.474 455 P HA 0.202 nan 4.420 nan 0.000 0.273 455 P C -0.362 177.056 177.300 0.196 0.000 1.319 455 P CA 0.311 63.547 63.100 0.226 0.000 0.885 455 P CB 0.835 32.613 31.700 0.130 0.000 1.015 456 D N 1.890 122.419 120.400 0.216 0.000 2.349 456 D HA 0.152 4.792 4.640 -0.001 0.000 0.214 456 D C 0.984 177.415 176.300 0.217 0.000 1.063 456 D CA 0.576 54.702 54.000 0.210 0.000 0.847 456 D CB 0.611 41.541 40.800 0.217 0.000 0.933 456 D HN 0.368 nan 8.370 nan 0.000 0.513 457 G N 0.340 109.279 108.800 0.232 0.000 2.731 457 G HA2 0.587 4.546 3.960 -0.001 0.000 0.298 457 G HA3 0.587 4.546 3.960 -0.001 0.000 0.298 457 G C -1.243 173.814 174.900 0.262 0.000 1.424 457 G CA -0.521 44.720 45.100 0.235 0.000 1.029 457 G HN -0.002 nan 8.290 nan 0.000 0.518 458 L N 0.801 122.177 121.223 0.255 0.000 2.370 458 L HA 0.894 5.233 4.340 -0.001 0.000 0.266 458 L C -0.023 177.002 176.870 0.259 0.000 1.002 458 L CA -1.175 53.824 54.840 0.265 0.000 0.818 458 L CB 2.543 44.739 42.059 0.228 0.000 1.325 458 L HN 0.739 nan 8.230 nan 0.000 0.418 459 A N 2.191 125.175 122.820 0.272 0.000 2.466 459 A HA 0.666 4.986 4.320 -0.001 0.000 0.284 459 A C -1.216 176.537 177.584 0.281 0.000 1.049 459 A CA -0.398 51.802 52.037 0.273 0.000 0.760 459 A CB 1.499 20.651 19.000 0.254 0.000 1.274 459 A HN 0.317 nan 8.150 nan 0.000 0.412 460 V N 2.551 122.608 119.914 0.238 0.000 2.439 460 V HA 0.283 4.402 4.120 -0.001 0.000 0.282 460 V C -0.092 176.193 176.094 0.318 0.000 1.039 460 V CA -0.429 61.976 62.300 0.175 0.000 0.913 460 V CB 1.622 33.437 31.823 -0.013 0.000 0.983 460 V HN 0.884 nan 8.190 nan 0.000 0.460 461 D N 4.584 125.130 120.400 0.243 0.000 2.393 461 D HA 0.055 4.695 4.640 -0.001 0.000 0.232 461 D C 0.800 177.139 176.300 0.065 0.000 1.192 461 D CA -0.666 53.382 54.000 0.081 0.000 0.882 461 D CB 0.716 41.613 40.800 0.163 0.000 1.038 461 D HN 0.641 nan 8.370 nan 0.000 0.499 462 W N 4.249 125.609 121.300 0.100 0.000 2.678 462 W HA 0.140 4.800 4.660 -0.001 0.000 0.256 462 W C 1.112 177.635 176.519 0.007 0.000 1.280 462 W CA -0.065 57.319 57.345 0.064 0.000 1.345 462 W CB -0.495 29.006 29.460 0.069 0.000 1.118 462 W HN 0.241 nan 8.180 nan 0.000 0.629 463 I N 0.348 120.598 120.570 -0.534 0.000 2.429 463 I HA -0.118 4.051 4.170 -0.001 0.000 0.247 463 I C 1.731 177.551 176.117 -0.496 0.000 1.099 463 I CA 1.120 62.109 61.300 -0.518 0.000 1.422 463 I CB -0.422 37.123 38.000 -0.758 0.000 1.112 463 I HN -0.005 nan 8.210 nan 0.000 0.430 464 H N -0.140 118.846 119.070 -0.140 0.000 2.575 464 H HA 0.220 4.776 4.556 -0.001 0.000 0.267 464 H C 0.524 175.832 175.328 -0.034 0.000 0.966 464 H CA 0.149 56.154 56.048 -0.072 0.000 1.165 464 H CB 0.457 30.196 29.762 -0.039 0.000 1.433 464 H HN 0.039 nan 8.280 nan 0.000 0.544 465 S N 1.437 117.176 115.700 0.064 0.000 3.783 465 S HA -0.157 4.312 4.470 -0.001 0.000 0.360 465 S C -0.598 174.028 174.600 0.044 0.000 1.006 465 S CA 0.161 58.400 58.200 0.065 0.000 1.115 465 S CB -1.357 61.875 63.200 0.053 0.000 0.893 465 S HN 0.527 nan 8.310 nan 0.000 0.475 466 N N 0.919 119.652 118.700 0.054 0.000 2.240 466 N HA 0.595 5.335 4.740 -0.001 0.000 0.302 466 N C -0.794 174.706 175.510 -0.016 0.000 1.106 466 N CA -0.644 52.397 53.050 -0.015 0.000 0.778 466 N CB 1.417 39.872 38.487 -0.053 0.000 1.431 466 N HN 0.371 nan 8.380 nan 0.000 0.479 467 I N 1.837 122.351 120.570 -0.093 0.000 2.441 467 I HA 0.402 4.571 4.170 -0.001 0.000 0.295 467 I C -1.216 174.900 176.117 -0.001 0.000 0.994 467 I CA -0.558 60.734 61.300 -0.014 0.000 1.144 467 I CB 0.798 38.736 38.000 -0.103 0.000 1.314 467 I HN 0.464 nan 8.210 nan 0.000 0.445 468 Y N 6.509 126.908 120.300 0.166 0.000 2.409 468 Y HA 0.477 5.027 4.550 -0.001 0.000 0.339 468 Y C -0.569 175.497 175.900 0.277 0.000 1.033 468 Y CA -0.308 57.870 58.100 0.129 0.000 1.094 468 Y CB 1.567 40.038 38.460 0.019 0.000 1.210 468 Y HN 0.647 nan 8.280 nan 0.000 0.456 469 W N 1.072 122.403 121.300 0.052 0.000 3.217 469 W HA 0.700 5.360 4.660 -0.001 0.000 0.323 469 W C -1.473 175.032 176.519 -0.024 0.000 1.216 469 W CA -1.290 56.073 57.345 0.029 0.000 1.194 469 W CB 0.544 30.016 29.460 0.020 0.000 1.397 469 W HN 0.545 nan 8.180 nan 0.000 0.537 470 T N -0.204 114.440 114.554 0.149 0.000 2.934 470 T HA 0.444 4.794 4.350 -0.001 0.000 0.283 470 T C -1.146 173.664 174.700 0.183 0.000 1.005 470 T CA -0.448 61.656 62.100 0.006 0.000 1.041 470 T CB 1.874 70.767 68.868 0.042 0.000 1.042 470 T HN 0.584 nan 8.240 nan 0.000 0.505 471 D N 0.450 120.917 120.400 0.111 0.000 2.386 471 D HA 0.221 4.861 4.640 -0.001 0.000 0.247 471 D C 1.108 177.482 176.300 0.122 0.000 1.336 471 D CA -0.470 53.637 54.000 0.178 0.000 0.976 471 D CB 1.676 42.597 40.800 0.202 0.000 1.257 471 D HN 0.592 nan 8.370 nan 0.000 0.570 472 S N 1.495 117.279 115.700 0.139 0.000 2.447 472 S HA -0.082 4.387 4.470 -0.001 0.000 0.233 472 S C 1.736 176.369 174.600 0.055 0.000 1.006 472 S CA 0.612 58.875 58.200 0.105 0.000 0.957 472 S CB 0.117 63.422 63.200 0.174 0.000 0.773 472 S HN 0.287 nan 8.310 nan 0.000 0.507 473 V N 1.480 121.439 119.914 0.074 0.000 2.500 473 V HA 0.145 4.265 4.120 -0.001 0.000 0.243 473 V C 2.253 178.371 176.094 0.041 0.000 1.039 473 V CA 1.143 63.474 62.300 0.052 0.000 1.053 473 V CB -0.532 31.332 31.823 0.069 0.000 0.695 473 V HN 0.464 nan 8.190 nan 0.000 0.463 474 L N 0.468 121.724 121.223 0.055 0.000 2.492 474 L HA 0.281 4.620 4.340 -0.001 0.000 0.223 474 L C 1.644 178.534 176.870 0.033 0.000 1.132 474 L CA 0.886 55.751 54.840 0.040 0.000 0.850 474 L CB -0.602 41.487 42.059 0.050 0.000 0.966 474 L HN 0.549 nan 8.230 nan 0.000 0.454 475 G N 1.489 110.322 108.800 0.055 0.000 2.225 475 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.264 475 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.264 475 G C 0.236 175.232 174.900 0.159 0.000 1.060 475 G CA 0.437 45.597 45.100 0.100 0.000 0.833 475 G HN 0.427 nan 8.290 nan 0.000 0.498 476 T N -3.413 111.198 114.554 0.095 0.000 2.916 476 T HA 0.776 5.125 4.350 -0.001 0.000 0.292 476 T C -0.509 174.131 174.700 -0.101 0.000 1.055 476 T CA -0.653 61.478 62.100 0.052 0.000 1.009 476 T CB 3.154 71.981 68.868 -0.067 0.000 1.118 476 T HN 0.871 nan 8.240 nan 0.000 0.497 477 V N 1.733 121.534 119.914 -0.188 0.000 2.487 477 V HA 0.715 4.834 4.120 -0.001 0.000 0.298 477 V C -0.267 175.537 176.094 -0.484 0.000 1.028 477 V CA -0.575 61.438 62.300 -0.477 0.000 0.860 477 V CB 1.728 33.059 31.823 -0.820 0.000 0.991 477 V HN 1.155 nan 8.190 nan 0.000 0.427 478 S N 2.535 117.770 115.700 -0.775 0.000 2.632 478 S HA 0.820 5.289 4.470 -0.001 0.000 0.289 478 S C -0.972 173.089 174.600 -0.899 0.000 1.115 478 S CA -0.625 56.998 58.200 -0.961 0.000 0.889 478 S CB 2.391 64.540 63.200 -1.752 0.000 1.116 478 S HN 0.643 nan 8.310 nan 0.000 0.486 479 V N 0.569 120.073 119.914 -0.684 0.000 2.876 479 V HA 0.964 5.084 4.120 -0.001 0.000 0.312 479 V C -1.215 174.746 176.094 -0.222 0.000 1.085 479 V CA -0.366 61.567 62.300 -0.612 0.000 0.945 479 V CB 1.626 32.976 31.823 -0.788 0.000 1.017 479 V HN 1.220 nan 8.190 nan 0.000 0.428 480 A N 3.734 126.521 122.820 -0.055 0.000 2.587 480 A HA 0.761 5.080 4.320 -0.001 0.000 0.293 480 A C -0.987 176.564 177.584 -0.055 0.000 1.087 480 A CA -0.286 51.769 52.037 0.031 0.000 0.692 480 A CB 1.499 20.625 19.000 0.209 0.000 1.291 480 A HN 1.170 nan 8.150 nan 0.000 0.407 481 D N -0.111 120.249 120.400 -0.067 0.000 2.362 481 D HA 0.262 4.902 4.640 -0.001 0.000 0.238 481 D C 1.237 177.526 176.300 -0.018 0.000 1.212 481 D CA 0.480 54.447 54.000 -0.055 0.000 0.902 481 D CB 0.255 41.015 40.800 -0.066 0.000 1.180 481 D HN 0.552 nan 8.370 nan 0.000 0.445 482 T N -2.682 111.877 114.554 0.009 0.000 3.098 482 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 482 T C 1.358 176.121 174.700 0.104 0.000 1.145 482 T CA 0.733 62.874 62.100 0.069 0.000 1.092 482 T CB -0.198 68.754 68.868 0.140 0.000 0.908 482 T HN 0.372 nan 8.240 nan 0.000 0.526 483 K N 0.865 121.290 120.400 0.042 0.000 2.374 483 K HA 0.386 4.706 4.320 -0.001 0.000 0.196 483 K C 1.487 178.082 176.600 -0.008 0.000 1.023 483 K CA 0.522 56.821 56.287 0.019 0.000 1.103 483 K CB -0.444 32.060 32.500 0.007 0.000 0.848 483 K HN 0.377 nan 8.250 nan 0.000 0.528 484 G N 0.073 108.865 108.800 -0.014 0.000 2.153 484 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.252 484 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.252 484 G C 0.734 175.630 174.900 -0.008 0.000 0.994 484 G CA 0.505 45.592 45.100 -0.022 0.000 0.698 484 G HN 0.163 nan 8.290 nan 0.000 0.521 485 V N -0.517 119.386 119.914 -0.019 0.000 2.323 485 V HA 0.098 4.218 4.120 -0.001 0.000 0.244 485 V C 1.601 177.688 176.094 -0.012 0.000 1.041 485 V CA 2.279 64.570 62.300 -0.015 0.000 1.025 485 V CB -0.171 31.633 31.823 -0.032 0.000 0.656 485 V HN 0.478 nan 8.190 nan 0.000 0.451 486 K N 0.640 120.986 120.400 -0.090 0.000 2.207 486 K HA 0.697 5.016 4.320 -0.001 0.000 0.255 486 K C -0.394 176.179 176.600 -0.045 0.000 0.941 486 K CA -0.625 55.549 56.287 -0.189 0.000 0.825 486 K CB 2.040 34.127 32.500 -0.689 0.000 1.119 486 K HN 0.393 nan 8.250 nan 0.000 0.430 487 R N 0.776 121.360 120.500 0.139 0.000 2.710 487 R HA 0.490 4.829 4.340 -0.001 0.000 0.270 487 R C -1.743 174.660 176.300 0.171 0.000 1.021 487 R CA -1.140 55.042 56.100 0.138 0.000 0.889 487 R CB 1.841 32.262 30.300 0.202 0.000 1.243 487 R HN 0.519 nan 8.270 nan 0.000 0.464 488 K N 1.178 121.597 120.400 0.033 0.000 2.523 488 K HA 0.299 4.618 4.320 -0.001 0.000 0.257 488 K C -1.460 175.065 176.600 -0.124 0.000 0.932 488 K CA -0.651 55.634 56.287 -0.004 0.000 0.812 488 K CB 2.746 35.263 32.500 0.029 0.000 1.326 488 K HN 0.705 nan 8.250 nan 0.000 0.433 489 T N 4.809 119.297 114.554 -0.110 0.000 2.737 489 T HA 0.225 4.574 4.350 -0.001 0.000 0.296 489 T C 1.189 175.823 174.700 -0.110 0.000 0.922 489 T CA -0.310 61.697 62.100 -0.154 0.000 1.079 489 T CB 0.458 69.257 68.868 -0.115 0.000 0.892 489 T HN 0.487 nan 8.240 nan 0.000 0.514 490 L N 2.267 123.419 121.223 -0.119 0.000 2.354 490 L HA 0.424 4.763 4.340 -0.001 0.000 0.212 490 L C 0.240 177.144 176.870 0.058 0.000 1.091 490 L CA 0.411 55.230 54.840 -0.035 0.000 0.828 490 L CB 0.199 42.236 42.059 -0.037 0.000 0.973 490 L HN 0.533 nan 8.230 nan 0.000 0.461 491 F N 0.143 120.004 119.950 -0.148 0.000 2.596 491 F HA 0.553 5.080 4.527 -0.001 0.000 0.311 491 F C -0.724 175.023 175.800 -0.088 0.000 1.116 491 F CA -0.815 57.136 58.000 -0.082 0.000 0.957 491 F CB 1.419 40.370 39.000 -0.082 0.000 1.250 491 F HN -0.291 nan 8.300 nan 0.000 0.444 492 R N 5.069 125.105 120.500 -0.773 0.000 2.512 492 R HA 0.333 4.673 4.340 -0.001 0.000 0.291 492 R C -2.020 173.898 176.300 -0.635 0.000 1.097 492 R CA -0.432 55.379 56.100 -0.483 0.000 0.940 492 R CB 1.699 31.855 30.300 -0.241 0.000 1.198 492 R HN 0.887 nan 8.270 nan 0.000 0.429 493 E N 4.328 124.293 120.200 -0.391 0.000 2.281 493 E HA 0.229 4.578 4.350 -0.001 0.000 0.266 493 E C -1.088 175.488 176.600 -0.040 0.000 0.893 493 E CA -0.825 55.449 56.400 -0.210 0.000 0.798 493 E CB 1.069 30.699 29.700 -0.117 0.000 1.245 493 E HN 0.560 nan 8.360 nan 0.000 0.410 494 N N 2.248 120.919 118.700 -0.048 0.000 2.492 494 N HA 0.138 4.877 4.740 -0.001 0.000 0.262 494 N C 0.926 176.433 175.510 -0.006 0.000 1.202 494 N CA 1.508 54.546 53.050 -0.021 0.000 0.926 494 N CB 1.344 39.816 38.487 -0.025 0.000 1.078 494 N HN 0.921 nan 8.380 nan 0.000 0.454 495 G N 0.543 109.337 108.800 -0.009 0.000 2.284 495 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.230 495 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.230 495 G C 0.298 175.178 174.900 -0.033 0.000 1.021 495 G CA 0.412 45.499 45.100 -0.022 0.000 0.619 495 G HN 0.857 nan 8.290 nan 0.000 0.510 496 S N 0.085 115.798 115.700 0.022 0.000 2.584 496 S HA 0.584 5.054 4.470 -0.001 0.000 0.270 496 S C 0.118 174.691 174.600 -0.045 0.000 1.346 496 S CA 0.584 58.811 58.200 0.045 0.000 1.018 496 S CB 1.384 64.721 63.200 0.229 0.000 0.899 496 S HN 0.498 nan 8.310 nan 0.000 0.542 497 K N 1.755 122.082 120.400 -0.122 0.000 2.954 497 K HA 0.320 4.639 4.320 -0.001 0.000 0.171 497 K C -2.828 173.756 176.600 -0.027 0.000 1.079 497 K CA -1.746 54.386 56.287 -0.258 0.000 0.908 497 K CB 1.176 33.117 32.500 -0.932 0.000 1.142 497 K HN 0.529 nan 8.250 nan 0.000 0.613 498 P HA 0.035 nan 4.420 nan 0.000 0.268 498 P C -0.321 177.121 177.300 0.237 0.000 1.204 498 P CA 0.130 63.364 63.100 0.224 0.000 0.768 498 P CB 1.568 33.323 31.700 0.092 0.000 0.842 499 R N 2.369 123.053 120.500 0.307 0.000 3.953 499 R HA 0.438 4.778 4.340 -0.001 0.000 0.120 499 R C 0.090 176.536 176.300 0.244 0.000 1.633 499 R CA -0.105 56.166 56.100 0.286 0.000 1.197 499 R CB 0.078 30.591 30.300 0.355 0.000 1.240 499 R HN 0.521 nan 8.270 nan 0.000 0.431 500 A N 1.870 124.834 122.820 0.239 0.000 2.316 500 A HA 0.561 4.880 4.320 -0.001 0.000 0.284 500 A C -0.574 177.174 177.584 0.274 0.000 1.115 500 A CA -0.204 51.972 52.037 0.232 0.000 0.812 500 A CB 0.461 19.587 19.000 0.210 0.000 1.064 500 A HN 0.494 nan 8.150 nan 0.000 0.489 501 I N 1.978 122.705 120.570 0.262 0.000 2.802 501 I HA 0.659 4.829 4.170 -0.001 0.000 0.298 501 I C -1.227 175.050 176.117 0.265 0.000 1.176 501 I CA -0.836 60.632 61.300 0.281 0.000 1.025 501 I CB 2.268 40.394 38.000 0.208 0.000 1.243 501 I HN 0.699 nan 8.210 nan 0.000 0.424 502 V N 5.048 125.133 119.914 0.285 0.000 3.049 502 V HA 0.840 4.959 4.120 -0.001 0.000 0.309 502 V C -0.955 175.304 176.094 0.276 0.000 1.148 502 V CA -0.640 61.833 62.300 0.287 0.000 0.990 502 V CB 1.239 33.242 31.823 0.299 0.000 1.039 502 V HN 0.655 nan 8.190 nan 0.000 0.430 503 V N -0.904 119.160 119.914 0.250 0.000 2.864 503 V HA 0.842 4.961 4.120 -0.001 0.000 0.314 503 V C -0.999 175.251 176.094 0.260 0.000 1.073 503 V CA -0.303 62.085 62.300 0.147 0.000 0.956 503 V CB 1.953 33.733 31.823 -0.072 0.000 1.023 503 V HN 1.062 nan 8.190 nan 0.000 0.435 504 D N 3.573 124.115 120.400 0.236 0.000 2.408 504 D HA 0.491 5.131 4.640 -0.001 0.000 0.261 504 D C -2.044 174.337 176.300 0.134 0.000 1.190 504 D CA -2.037 52.138 54.000 0.293 0.000 0.910 504 D CB 2.177 43.277 40.800 0.501 0.000 1.097 504 D HN 0.409 nan 8.370 nan 0.000 0.522 505 P HA -0.017 nan 4.420 nan 0.000 0.241 505 P C 1.332 178.654 177.300 0.036 0.000 1.191 505 P CA 0.116 63.162 63.100 -0.089 0.000 0.771 505 P CB 0.768 32.223 31.700 -0.407 0.000 0.929 506 V N -0.398 119.523 119.914 0.012 0.000 2.446 506 V HA -0.127 3.992 4.120 -0.001 0.000 0.244 506 V C 1.829 177.854 176.094 -0.116 0.000 1.039 506 V CA 1.819 64.082 62.300 -0.061 0.000 1.045 506 V CB -1.326 30.372 31.823 -0.209 0.000 0.681 506 V HN 0.195 nan 8.190 nan 0.000 0.459 507 H N -0.418 118.800 119.070 0.247 0.000 2.622 507 H HA 0.429 4.985 4.556 -0.001 0.000 0.269 507 H C 1.634 177.031 175.328 0.115 0.000 0.977 507 H CA 0.625 56.832 56.048 0.264 0.000 1.179 507 H CB 0.540 30.549 29.762 0.412 0.000 1.458 507 H HN 0.460 nan 8.280 nan 0.000 0.531 508 G N 0.046 108.909 108.800 0.105 0.000 2.149 508 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.235 508 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.235 508 G C -0.360 174.306 174.900 -0.390 0.000 1.018 508 G CA -0.198 44.800 45.100 -0.171 0.000 0.728 508 G HN 0.237 nan 8.290 nan 0.000 0.508 509 F N -0.177 119.773 119.950 -0.001 0.000 2.579 509 F HA 0.849 5.376 4.527 -0.001 0.000 0.324 509 F C 0.619 176.276 175.800 -0.239 0.000 1.058 509 F CA -1.020 56.889 58.000 -0.151 0.000 0.944 509 F CB 1.779 40.650 39.000 -0.216 0.000 1.245 509 F HN 0.196 nan 8.300 nan 0.000 0.477 510 M N 1.089 120.588 119.600 -0.169 0.000 2.530 510 M HA 0.689 5.168 4.480 -0.001 0.000 0.307 510 M C -2.238 173.889 176.300 -0.288 0.000 1.161 510 M CA -0.795 54.415 55.300 -0.151 0.000 0.903 510 M CB 2.572 35.073 32.600 -0.165 0.000 1.711 510 M HN 0.505 nan 8.290 nan 0.000 0.451 511 Y N 0.928 121.351 120.300 0.205 0.000 2.442 511 Y HA 0.753 5.302 4.550 -0.001 0.000 0.344 511 Y C -1.233 174.812 175.900 0.243 0.000 0.976 511 Y CA -0.368 57.792 58.100 0.100 0.000 1.040 511 Y CB 1.603 40.060 38.460 -0.005 0.000 1.228 511 Y HN 0.947 nan 8.280 nan 0.000 0.451 512 W N 0.688 121.984 121.300 -0.006 0.000 3.118 512 W HA 0.767 5.426 4.660 -0.001 0.000 0.328 512 W C -1.350 175.132 176.519 -0.062 0.000 1.239 512 W CA -1.357 55.977 57.345 -0.018 0.000 1.176 512 W CB 0.668 30.096 29.460 -0.054 0.000 1.433 512 W HN 0.566 nan 8.180 nan 0.000 0.562 513 T N -0.119 114.540 114.554 0.176 0.000 2.918 513 T HA 0.495 4.844 4.350 -0.001 0.000 0.283 513 T C -1.210 173.594 174.700 0.174 0.000 1.001 513 T CA -0.369 61.761 62.100 0.050 0.000 1.041 513 T CB 1.789 70.715 68.868 0.096 0.000 1.028 513 T HN 0.606 nan 8.240 nan 0.000 0.511 514 D N 1.181 121.641 120.400 0.100 0.000 2.763 514 D HA 0.171 4.811 4.640 -0.001 0.000 0.235 514 D C -0.198 176.215 176.300 0.188 0.000 1.334 514 D CA -0.826 53.258 54.000 0.140 0.000 0.950 514 D CB 0.868 41.689 40.800 0.035 0.000 1.433 514 D HN 0.837 nan 8.370 nan 0.000 0.580 515 W N 3.712 125.056 121.300 0.073 0.000 3.194 515 W HA 0.517 5.176 4.660 -0.001 0.000 0.408 515 W C 0.044 176.645 176.519 0.136 0.000 1.072 515 W CA -0.711 56.703 57.345 0.115 0.000 1.953 515 W CB -0.600 28.911 29.460 0.085 0.000 1.091 515 W HN 0.293 nan 8.180 nan 0.000 0.699 516 G N 2.099 110.818 108.800 -0.135 0.000 2.553 516 G HA2 0.352 4.312 3.960 -0.001 0.000 0.278 516 G HA3 0.352 4.312 3.960 -0.001 0.000 0.278 516 G C -0.263 174.648 174.900 0.018 0.000 1.349 516 G CA -0.040 44.963 45.100 -0.161 0.000 1.037 516 G HN 0.099 nan 8.290 nan 0.000 0.508 517 T N -0.175 114.385 114.554 0.011 0.000 2.829 517 T HA 0.584 4.933 4.350 -0.001 0.000 0.282 517 T C -1.896 172.821 174.700 0.027 0.000 0.990 517 T CA -1.262 60.863 62.100 0.041 0.000 1.028 517 T CB 1.312 70.208 68.868 0.048 0.000 0.951 517 T HN 0.581 nan 8.240 nan 0.000 0.460 518 P HA 0.280 nan 4.420 nan 0.000 0.264 518 P C -0.131 177.187 177.300 0.031 0.000 1.179 518 P CA -0.377 62.740 63.100 0.028 0.000 0.763 518 P CB 0.094 31.802 31.700 0.014 0.000 0.806 519 A N 2.855 125.705 122.820 0.050 0.000 2.313 519 A HA 0.644 4.963 4.320 -0.001 0.000 0.261 519 A C 0.443 178.017 177.584 -0.017 0.000 1.090 519 A CA -0.141 51.931 52.037 0.059 0.000 0.807 519 A CB 0.405 19.485 19.000 0.134 0.000 1.055 519 A HN 0.819 nan 8.150 nan 0.000 0.492 520 K N -0.226 120.134 120.400 -0.067 0.000 2.672 520 K HA 0.476 4.795 4.320 -0.001 0.000 0.295 520 K C -1.909 174.516 176.600 -0.291 0.000 1.042 520 K CA -0.616 55.563 56.287 -0.179 0.000 0.869 520 K CB 0.755 33.135 32.500 -0.199 0.000 1.541 520 K HN 0.449 nan 8.250 nan 0.000 0.396 521 I N 1.650 121.972 120.570 -0.413 0.000 2.378 521 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 521 I C -0.354 175.395 176.117 -0.613 0.000 0.992 521 I CA -0.930 60.061 61.300 -0.515 0.000 1.154 521 I CB 1.678 39.320 38.000 -0.598 0.000 1.315 521 I HN 0.316 nan 8.210 nan 0.000 0.448 522 K N 5.936 125.788 120.400 -0.914 0.000 2.118 522 K HA 0.535 4.854 4.320 -0.001 0.000 0.254 522 K C -0.708 175.275 176.600 -1.028 0.000 0.961 522 K CA -0.803 54.767 56.287 -1.195 0.000 0.876 522 K CB 2.287 33.454 32.500 -2.223 0.000 1.077 522 K HN 0.468 nan 8.250 nan 0.000 0.440 523 K N 0.195 120.057 120.400 -0.897 0.000 2.371 523 K HA 0.657 4.976 4.320 -0.001 0.000 0.251 523 K C -0.815 175.559 176.600 -0.376 0.000 0.934 523 K CA -0.633 55.252 56.287 -0.670 0.000 0.798 523 K CB 1.840 33.943 32.500 -0.663 0.000 1.204 523 K HN 0.776 nan 8.250 nan 0.000 0.427 524 G N 0.945 109.689 108.800 -0.094 0.000 2.623 524 G HA2 0.496 4.456 3.960 -0.001 0.000 0.290 524 G HA3 0.496 4.456 3.960 -0.001 0.000 0.290 524 G C -0.847 174.118 174.900 0.108 0.000 1.437 524 G CA -0.723 44.457 45.100 0.134 0.000 0.798 524 G HN 0.704 nan 8.290 nan 0.000 0.488 525 G N -1.178 107.636 108.800 0.023 0.000 2.636 525 G HA2 0.428 4.387 3.960 -0.001 0.000 0.246 525 G HA3 0.428 4.387 3.960 -0.001 0.000 0.246 525 G C 1.006 175.846 174.900 -0.100 0.000 1.216 525 G CA -0.658 44.342 45.100 -0.167 0.000 0.854 525 G HN 0.594 nan 8.290 nan 0.000 0.572 526 L N 0.766 121.895 121.223 -0.157 0.000 2.551 526 L HA -0.020 4.319 4.340 -0.001 0.000 0.228 526 L C 1.840 178.753 176.870 0.072 0.000 1.153 526 L CA 0.569 55.359 54.840 -0.084 0.000 0.851 526 L CB -0.160 41.824 42.059 -0.125 0.000 0.959 526 L HN 0.687 nan 8.230 nan 0.000 0.451 527 N N -0.757 117.946 118.700 0.006 0.000 2.203 527 N HA 0.069 4.809 4.740 -0.001 0.000 0.207 527 N C 1.157 176.685 175.510 0.030 0.000 1.130 527 N CA 0.619 53.684 53.050 0.024 0.000 0.861 527 N CB 0.626 39.110 38.487 -0.004 0.000 1.005 527 N HN 0.108 nan 8.380 nan 0.000 0.507 528 G N -0.485 108.341 108.800 0.043 0.000 2.179 528 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 528 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 528 G C -0.319 174.626 174.900 0.076 0.000 0.977 528 G CA 0.297 45.440 45.100 0.071 0.000 0.641 528 G HN 0.297 nan 8.290 nan 0.000 0.533 529 V N 1.135 121.072 119.914 0.037 0.000 2.583 529 V HA 0.445 4.564 4.120 -0.001 0.000 0.287 529 V C 0.977 177.119 176.094 0.080 0.000 1.051 529 V CA 0.746 63.069 62.300 0.038 0.000 1.010 529 V CB 1.306 33.124 31.823 -0.009 0.000 0.988 529 V HN 0.445 nan 8.190 nan 0.000 0.478 530 D N 2.502 122.964 120.400 0.104 0.000 2.699 530 D HA -0.179 4.461 4.640 -0.001 0.000 0.239 530 D C -0.119 176.332 176.300 0.252 0.000 1.136 530 D CA 0.715 54.807 54.000 0.153 0.000 0.668 530 D CB -0.880 40.007 40.800 0.144 0.000 1.060 530 D HN 0.447 nan 8.370 nan 0.000 0.429 531 I N 0.888 121.595 120.570 0.228 0.000 2.556 531 I HA 0.172 4.342 4.170 -0.001 0.000 0.284 531 I C 0.768 177.031 176.117 0.244 0.000 1.114 531 I CA 0.025 61.460 61.300 0.225 0.000 1.418 531 I CB 0.264 38.460 38.000 0.326 0.000 1.394 531 I HN 0.144 nan 8.210 nan 0.000 0.552 532 Y N 2.369 122.635 120.300 -0.056 0.000 2.705 532 Y HA 0.535 5.085 4.550 -0.001 0.000 0.332 532 Y C -0.965 174.823 175.900 -0.187 0.000 1.221 532 Y CA -1.331 56.722 58.100 -0.078 0.000 1.059 532 Y CB 0.797 39.228 38.460 -0.048 0.000 1.298 532 Y HN 0.294 nan 8.280 nan 0.000 0.459 533 S N 2.175 117.823 115.700 -0.087 0.000 2.411 533 S HA 0.210 4.680 4.470 -0.001 0.000 0.294 533 S C 0.441 174.894 174.600 -0.246 0.000 1.115 533 S CA -0.655 57.390 58.200 -0.259 0.000 1.071 533 S CB 1.176 64.297 63.200 -0.132 0.000 0.967 533 S HN 0.722 nan 8.310 nan 0.000 0.488 534 L N 5.613 126.550 121.223 -0.477 0.000 2.095 534 L HA 0.223 4.563 4.340 -0.001 0.000 0.204 534 L C 0.151 176.890 176.870 -0.218 0.000 1.080 534 L CA 1.511 56.139 54.840 -0.353 0.000 0.759 534 L CB 0.223 42.028 42.059 -0.423 0.000 0.914 534 L HN 0.472 nan 8.230 nan 0.000 0.439 535 V N -0.232 119.507 119.914 -0.291 0.000 2.444 535 V HA 0.370 4.490 4.120 -0.001 0.000 0.294 535 V C 0.604 176.579 176.094 -0.199 0.000 1.022 535 V CA 0.311 62.456 62.300 -0.259 0.000 0.850 535 V CB 1.190 32.747 31.823 -0.443 0.000 0.992 535 V HN 0.400 nan 8.190 nan 0.000 0.426 536 T N -0.116 114.372 114.554 -0.110 0.000 2.993 536 T HA 0.327 4.676 4.350 -0.001 0.000 0.260 536 T C 0.292 174.971 174.700 -0.036 0.000 0.939 536 T CA -0.186 61.871 62.100 -0.072 0.000 0.886 536 T CB 0.311 69.151 68.868 -0.047 0.000 1.209 536 T HN 0.530 nan 8.240 nan 0.000 0.518 537 E N 2.253 122.439 120.200 -0.022 0.000 2.242 537 E HA 0.397 4.747 4.350 -0.001 0.000 0.275 537 E C -0.467 176.148 176.600 0.026 0.000 1.002 537 E CA -0.931 55.470 56.400 0.001 0.000 0.841 537 E CB 0.554 30.257 29.700 0.005 0.000 1.109 537 E HN 0.146 nan 8.360 nan 0.000 0.394 538 N N 1.626 120.339 118.700 0.022 0.000 2.667 538 N HA -0.223 4.517 4.740 -0.001 0.000 0.263 538 N C -1.126 174.430 175.510 0.077 0.000 1.038 538 N CA 0.997 54.067 53.050 0.034 0.000 0.749 538 N CB -0.888 37.621 38.487 0.037 0.000 0.892 538 N HN 0.506 nan 8.380 nan 0.000 0.546 539 I N -0.110 120.492 120.570 0.052 0.000 2.649 539 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 539 I C 0.123 176.270 176.117 0.049 0.000 1.222 539 I CA -0.395 60.957 61.300 0.087 0.000 1.046 539 I CB 1.438 39.471 38.000 0.054 0.000 1.272 539 I HN -0.063 nan 8.210 nan 0.000 0.425 540 Q N 5.335 125.167 119.800 0.053 0.000 2.589 540 Q HA 0.221 4.561 4.340 -0.001 0.000 0.216 540 Q C -0.728 175.402 176.000 0.215 0.000 0.774 540 Q CA 0.680 56.488 55.803 0.008 0.000 0.909 540 Q CB 0.810 29.414 28.738 -0.224 0.000 1.283 540 Q HN 0.672 nan 8.270 nan 0.000 0.597 541 W N 4.097 125.419 121.300 0.036 0.000 1.986 541 W HA 0.374 5.033 4.660 -0.001 0.000 0.287 541 W C -2.372 174.144 176.519 -0.006 0.000 0.866 541 W CA -2.873 54.483 57.345 0.017 0.000 2.056 541 W CB 0.496 29.881 29.460 -0.125 0.000 2.290 541 W HN -0.040 nan 8.180 nan 0.000 0.396 542 P HA 0.032 nan 4.420 nan 0.000 0.269 542 P C 0.433 177.814 177.300 0.135 0.000 1.252 542 P CA 0.625 63.863 63.100 0.231 0.000 0.780 542 P CB 1.474 33.251 31.700 0.129 0.000 0.829 543 N N 2.425 121.171 118.700 0.077 0.000 2.063 543 N HA 0.108 4.847 4.740 -0.001 0.000 0.238 543 N C 1.072 176.636 175.510 0.091 0.000 1.094 543 N CA 0.200 53.215 53.050 -0.058 0.000 1.128 543 N CB -0.744 37.570 38.487 -0.289 0.000 1.498 543 N HN 0.385 nan 8.380 nan 0.000 0.563 544 G N 0.729 109.609 108.800 0.133 0.000 2.554 544 G HA2 0.403 4.362 3.960 -0.001 0.000 0.238 544 G HA3 0.403 4.362 3.960 -0.001 0.000 0.238 544 G C -0.448 174.610 174.900 0.264 0.000 1.259 544 G CA -0.027 45.197 45.100 0.207 0.000 0.843 544 G HN 0.385 nan 8.290 nan 0.000 0.582 545 I N -0.449 120.278 120.570 0.262 0.000 2.827 545 I HA 0.647 4.817 4.170 -0.001 0.000 0.298 545 I C -0.702 175.575 176.117 0.268 0.000 1.235 545 I CA -0.573 60.898 61.300 0.285 0.000 1.021 545 I CB 2.636 40.774 38.000 0.230 0.000 1.259 545 I HN 0.675 nan 8.210 nan 0.000 0.427 546 T N 6.126 120.849 114.554 0.282 0.000 2.894 546 T HA 0.600 4.950 4.350 -0.001 0.000 0.309 546 T C -1.956 172.902 174.700 0.263 0.000 1.208 546 T CA -0.433 61.821 62.100 0.257 0.000 1.016 546 T CB 1.525 70.532 68.868 0.232 0.000 1.192 546 T HN 0.477 nan 8.240 nan 0.000 0.491 547 L N 3.540 124.897 121.223 0.223 0.000 2.362 547 L HA 0.695 5.034 4.340 -0.001 0.000 0.275 547 L C -0.963 176.030 176.870 0.204 0.000 0.998 547 L CA -0.429 54.525 54.840 0.189 0.000 0.820 547 L CB 1.829 43.978 42.059 0.151 0.000 1.270 547 L HN 0.614 nan 8.230 nan 0.000 0.415 548 D N 4.437 124.970 120.400 0.221 0.000 2.456 548 D HA 0.094 4.733 4.640 -0.001 0.000 0.219 548 D C 0.935 177.333 176.300 0.162 0.000 1.126 548 D CA -0.005 54.108 54.000 0.188 0.000 0.890 548 D CB 0.658 41.599 40.800 0.236 0.000 1.025 548 D HN 0.746 nan 8.370 nan 0.000 0.511 549 L N 3.925 125.258 121.223 0.185 0.000 2.046 549 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 549 L C 2.036 179.035 176.870 0.215 0.000 1.077 549 L CA 1.051 56.030 54.840 0.233 0.000 0.747 549 L CB 0.004 42.253 42.059 0.315 0.000 0.896 549 L HN 0.468 nan 8.230 nan 0.000 0.432 550 L N -1.203 120.125 121.223 0.174 0.000 2.131 550 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 550 L C 2.595 179.534 176.870 0.116 0.000 1.092 550 L CA 1.460 56.391 54.840 0.151 0.000 0.759 550 L CB -0.544 41.581 42.059 0.111 0.000 0.903 550 L HN 0.319 nan 8.230 nan 0.000 0.435 551 S N -0.349 115.409 115.700 0.096 0.000 2.528 551 S HA 0.079 4.549 4.470 -0.001 0.000 0.219 551 S C 1.352 175.972 174.600 0.033 0.000 0.985 551 S CA 0.496 58.734 58.200 0.063 0.000 0.914 551 S CB -0.138 63.105 63.200 0.071 0.000 0.776 551 S HN 0.583 nan 8.310 nan 0.000 0.526 552 G N 1.497 110.321 108.800 0.040 0.000 2.338 552 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.296 552 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.296 552 G C -0.150 174.706 174.900 -0.073 0.000 1.040 552 G CA 0.562 45.646 45.100 -0.027 0.000 1.004 552 G HN 0.672 nan 8.290 nan 0.000 0.509 553 R N -0.651 119.826 120.500 -0.038 0.000 2.513 553 R HA 0.726 5.065 4.340 -0.001 0.000 0.301 553 R C -0.045 176.199 176.300 -0.094 0.000 0.968 553 R CA -0.818 55.218 56.100 -0.106 0.000 0.872 553 R CB 0.850 31.105 30.300 -0.076 0.000 1.177 553 R HN 0.193 nan 8.270 nan 0.000 0.444 554 L N 4.743 125.855 121.223 -0.186 0.000 2.325 554 L HA 0.510 4.849 4.340 -0.001 0.000 0.279 554 L C -0.838 175.991 176.870 -0.069 0.000 1.054 554 L CA -0.689 54.112 54.840 -0.065 0.000 0.804 554 L CB 1.088 43.067 42.059 -0.134 0.000 1.200 554 L HN 0.628 nan 8.230 nan 0.000 0.436 555 Y N 0.949 121.355 120.300 0.176 0.000 2.409 555 Y HA 0.507 5.056 4.550 -0.001 0.000 0.343 555 Y C -0.494 175.586 175.900 0.299 0.000 0.973 555 Y CA -0.625 57.574 58.100 0.164 0.000 1.064 555 Y CB 1.796 40.302 38.460 0.077 0.000 1.207 555 Y HN 0.621 nan 8.280 nan 0.000 0.452 556 W N 2.581 123.948 121.300 0.111 0.000 3.118 556 W HA 0.796 5.455 4.660 -0.001 0.000 0.328 556 W C -2.145 174.395 176.519 0.036 0.000 1.239 556 W CA -1.610 55.780 57.345 0.075 0.000 1.176 556 W CB 0.376 29.855 29.460 0.032 0.000 1.433 556 W HN 0.412 nan 8.180 nan 0.000 0.562 557 V N 0.320 120.335 119.914 0.169 0.000 2.667 557 V HA 0.591 4.710 4.120 -0.001 0.000 0.308 557 V C -1.181 174.983 176.094 0.118 0.000 1.048 557 V CA -0.510 61.788 62.300 -0.004 0.000 0.928 557 V CB 1.758 33.601 31.823 0.032 0.000 1.004 557 V HN 0.706 nan 8.190 nan 0.000 0.444 558 D N 2.306 122.705 120.400 -0.002 0.000 2.471 558 D HA 0.391 5.030 4.640 -0.001 0.000 0.245 558 D C 0.739 177.007 176.300 -0.054 0.000 1.116 558 D CA -0.240 53.796 54.000 0.059 0.000 0.853 558 D CB 2.331 43.176 40.800 0.075 0.000 1.123 558 D HN 0.613 nan 8.370 nan 0.000 0.540 559 S N 2.919 118.611 115.700 -0.015 0.000 2.453 559 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 559 S C 1.571 176.015 174.600 -0.260 0.000 1.005 559 S CA 0.722 58.842 58.200 -0.133 0.000 0.949 559 S CB 0.361 63.416 63.200 -0.241 0.000 0.774 559 S HN 0.418 nan 8.310 nan 0.000 0.510 560 K N 1.706 121.964 120.400 -0.236 0.000 2.166 560 K HA 0.245 4.564 4.320 -0.001 0.000 0.201 560 K C 1.409 177.588 176.600 -0.702 0.000 1.052 560 K CA 0.831 56.745 56.287 -0.621 0.000 0.969 560 K CB -0.275 31.680 32.500 -0.908 0.000 0.761 560 K HN 0.283 nan 8.250 nan 0.000 0.459 561 L N 0.160 121.115 121.223 -0.448 0.000 2.591 561 L HA 0.153 4.492 4.340 -0.001 0.000 0.228 561 L C -0.428 176.312 176.870 -0.216 0.000 1.133 561 L CA 0.069 54.737 54.840 -0.285 0.000 0.880 561 L CB -0.657 41.316 42.059 -0.144 0.000 1.033 561 L HN 0.380 nan 8.230 nan 0.000 0.450 562 H N -0.380 118.628 119.070 -0.102 0.000 2.677 562 H HA -0.143 4.413 4.556 -0.001 0.000 0.321 562 H C 0.183 175.405 175.328 -0.177 0.000 1.171 562 H CA 0.368 56.346 56.048 -0.117 0.000 1.139 562 H CB -1.562 28.145 29.762 -0.091 0.000 1.515 562 H HN 0.509 nan 8.280 nan 0.000 0.423 563 S N -0.559 115.045 115.700 -0.159 0.000 2.618 563 S HA 0.820 5.289 4.470 -0.001 0.000 0.277 563 S C -0.739 173.648 174.600 -0.354 0.000 1.138 563 S CA -1.188 56.862 58.200 -0.249 0.000 0.844 563 S CB 2.728 65.792 63.200 -0.227 0.000 1.127 563 S HN 0.174 nan 8.310 nan 0.000 0.474 564 I N 1.784 122.107 120.570 -0.412 0.000 2.436 564 I HA 0.622 4.792 4.170 -0.001 0.000 0.289 564 I C -0.237 175.580 176.117 -0.499 0.000 1.010 564 I CA -0.394 60.641 61.300 -0.443 0.000 1.098 564 I CB 1.123 38.882 38.000 -0.402 0.000 1.266 564 I HN 0.782 nan 8.210 nan 0.000 0.434 565 S N 3.518 118.754 115.700 -0.773 0.000 2.632 565 S HA 0.842 5.311 4.470 -0.001 0.000 0.289 565 S C -0.393 173.728 174.600 -0.799 0.000 1.115 565 S CA -0.689 56.952 58.200 -0.933 0.000 0.889 565 S CB 2.547 64.771 63.200 -1.627 0.000 1.116 565 S HN 0.727 nan 8.310 nan 0.000 0.486 566 S N 0.471 115.838 115.700 -0.554 0.000 2.569 566 S HA 0.880 5.349 4.470 -0.001 0.000 0.280 566 S C -1.014 173.505 174.600 -0.134 0.000 1.111 566 S CA -0.699 57.247 58.200 -0.424 0.000 0.887 566 S CB 1.465 64.219 63.200 -0.742 0.000 1.095 566 S HN 0.791 nan 8.310 nan 0.000 0.476 567 I N 0.637 121.169 120.570 -0.064 0.000 2.908 567 I HA 0.368 4.537 4.170 -0.001 0.000 0.300 567 I C -1.664 174.388 176.117 -0.109 0.000 1.385 567 I CA -0.644 60.650 61.300 -0.011 0.000 1.004 567 I CB 2.083 40.165 38.000 0.136 0.000 1.309 567 I HN 0.708 nan 8.210 nan 0.000 0.449 568 D N 3.834 124.173 120.400 -0.102 0.000 2.360 568 D HA 0.112 4.751 4.640 -0.001 0.000 0.242 568 D C 1.250 177.455 176.300 -0.158 0.000 1.184 568 D CA -0.031 53.895 54.000 -0.124 0.000 0.930 568 D CB 1.481 42.226 40.800 -0.092 0.000 1.161 568 D HN 0.410 nan 8.370 nan 0.000 0.447 569 V N -0.406 119.389 119.914 -0.198 0.000 3.078 569 V HA -0.202 3.917 4.120 -0.001 0.000 0.265 569 V C 1.016 177.023 176.094 -0.144 0.000 1.122 569 V CA 1.497 63.647 62.300 -0.251 0.000 1.141 569 V CB -1.123 30.529 31.823 -0.284 0.000 0.735 569 V HN 0.473 nan 8.190 nan 0.000 0.498 570 N N 0.386 119.019 118.700 -0.112 0.000 2.280 570 N HA 0.404 5.144 4.740 -0.001 0.000 0.192 570 N C 1.338 176.830 175.510 -0.031 0.000 1.109 570 N CA 0.684 53.696 53.050 -0.063 0.000 0.855 570 N CB 0.713 39.163 38.487 -0.062 0.000 0.974 570 N HN 0.644 nan 8.380 nan 0.000 0.482 571 G N -1.631 107.136 108.800 -0.056 0.000 2.175 571 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.244 571 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.244 571 G C 0.311 175.193 174.900 -0.031 0.000 0.982 571 G CA -0.162 44.912 45.100 -0.044 0.000 0.641 571 G HN 0.753 nan 8.290 nan 0.000 0.527 572 G N -0.932 107.846 108.800 -0.037 0.000 2.502 572 G HA2 0.520 4.479 3.960 -0.001 0.000 0.305 572 G HA3 0.520 4.479 3.960 -0.001 0.000 0.305 572 G C 0.438 175.317 174.900 -0.034 0.000 1.190 572 G CA 0.225 45.307 45.100 -0.030 0.000 0.933 572 G HN 0.892 nan 8.290 nan 0.000 0.503 573 N N -0.687 117.995 118.700 -0.030 0.000 2.714 573 N HA -0.165 4.574 4.740 -0.001 0.000 0.253 573 N C 0.376 175.863 175.510 -0.038 0.000 1.024 573 N CA 0.954 53.983 53.050 -0.036 0.000 0.726 573 N CB -0.452 38.009 38.487 -0.044 0.000 0.908 573 N HN 0.745 nan 8.380 nan 0.000 0.542 574 R N 1.197 121.687 120.500 -0.016 0.000 2.537 574 R HA 0.164 4.504 4.340 -0.001 0.000 0.280 574 R C -0.173 176.101 176.300 -0.043 0.000 1.058 574 R CA 0.315 56.416 56.100 0.001 0.000 1.057 574 R CB 0.636 30.971 30.300 0.058 0.000 0.973 574 R HN 0.076 nan 8.270 nan 0.000 0.438 575 K N 2.437 122.782 120.400 -0.091 0.000 2.422 575 K HA 0.254 4.573 4.320 -0.001 0.000 0.251 575 K C -1.215 175.274 176.600 -0.184 0.000 0.933 575 K CA -0.870 55.347 56.287 -0.118 0.000 0.798 575 K CB 2.492 34.923 32.500 -0.115 0.000 1.238 575 K HN 0.493 nan 8.250 nan 0.000 0.428 576 T N 2.771 117.230 114.554 -0.160 0.000 2.738 576 T HA 0.267 4.616 4.350 -0.001 0.000 0.298 576 T C 1.479 176.075 174.700 -0.173 0.000 0.962 576 T CA -0.319 61.660 62.100 -0.201 0.000 0.972 576 T CB 0.265 69.038 68.868 -0.159 0.000 0.928 576 T HN 0.431 nan 8.240 nan 0.000 0.474 577 I N 2.464 122.914 120.570 -0.201 0.000 2.235 577 I HA 0.117 4.287 4.170 -0.001 0.000 0.241 577 I C 0.355 176.381 176.117 -0.151 0.000 1.085 577 I CA 0.873 62.085 61.300 -0.147 0.000 1.378 577 I CB 0.169 38.096 38.000 -0.123 0.000 1.076 577 I HN 0.318 nan 8.210 nan 0.000 0.415 578 L N 0.129 121.229 121.223 -0.205 0.000 2.482 578 L HA 0.469 4.809 4.340 -0.001 0.000 0.263 578 L C -1.398 175.342 176.870 -0.217 0.000 0.957 578 L CA -0.216 54.501 54.840 -0.205 0.000 0.836 578 L CB 2.017 43.921 42.059 -0.258 0.000 1.324 578 L HN 0.003 nan 8.230 nan 0.000 0.406 579 E N 3.538 123.642 120.200 -0.159 0.000 2.260 579 E HA 0.603 4.953 4.350 -0.001 0.000 0.266 579 E C -1.880 174.659 176.600 -0.101 0.000 0.887 579 E CA -0.544 55.781 56.400 -0.125 0.000 0.777 579 E CB 2.013 31.655 29.700 -0.097 0.000 1.205 579 E HN 0.620 nan 8.360 nan 0.000 0.414 580 D N 2.277 122.624 120.400 -0.090 0.000 2.530 580 D HA -0.022 4.618 4.640 -0.001 0.000 0.193 580 D C -0.237 175.995 176.300 -0.114 0.000 1.243 580 D CA -0.489 53.456 54.000 -0.093 0.000 0.803 580 D CB 0.469 41.212 40.800 -0.094 0.000 1.955 580 D HN 0.348 nan 8.370 nan 0.000 0.529 581 E N 0.471 120.561 120.200 -0.184 0.000 2.526 581 E HA -0.049 4.300 4.350 -0.001 0.000 0.198 581 E C 0.894 177.354 176.600 -0.234 0.000 1.091 581 E CA 0.390 56.560 56.400 -0.383 0.000 0.880 581 E CB 0.416 29.863 29.700 -0.421 0.000 0.873 581 E HN 0.280 nan 8.360 nan 0.000 0.527 582 K N -0.063 120.260 120.400 -0.129 0.000 2.214 582 K HA 0.126 4.445 4.320 -0.001 0.000 0.210 582 K C 1.831 178.396 176.600 -0.059 0.000 1.036 582 K CA 0.477 56.719 56.287 -0.075 0.000 0.958 582 K CB -0.089 32.375 32.500 -0.061 0.000 0.973 582 K HN -0.112 nan 8.250 nan 0.000 0.466 583 R N 0.715 121.149 120.500 -0.110 0.000 2.246 583 R HA 0.225 4.564 4.340 -0.001 0.000 0.199 583 R C 1.086 177.356 176.300 -0.049 0.000 0.984 583 R CA 0.315 56.266 56.100 -0.250 0.000 1.015 583 R CB 0.000 30.058 30.300 -0.403 0.000 0.930 583 R HN 0.029 nan 8.270 nan 0.000 0.475 584 L N 0.290 121.505 121.223 -0.014 0.000 3.084 584 L HA 0.368 4.708 4.340 -0.001 0.000 0.238 584 L C 1.104 178.074 176.870 0.167 0.000 1.327 584 L CA -0.383 54.477 54.840 0.033 0.000 1.094 584 L CB 0.605 42.575 42.059 -0.149 0.000 1.477 584 L HN 0.127 nan 8.230 nan 0.000 0.514 585 A N -0.431 122.501 122.820 0.186 0.000 1.902 585 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 585 A C 1.082 178.917 177.584 0.419 0.000 1.181 585 A CA 1.450 53.626 52.037 0.231 0.000 0.623 585 A CB -0.244 18.868 19.000 0.186 0.000 0.818 585 A HN 0.660 nan 8.150 nan 0.000 0.443 586 H N -1.606 117.646 119.070 0.303 0.000 2.922 586 H HA 0.233 4.788 4.556 -0.001 0.000 0.219 586 H C -3.039 172.504 175.328 0.360 0.000 1.356 586 H CA -1.566 54.673 56.048 0.318 0.000 1.424 586 H CB 1.025 30.959 29.762 0.286 0.000 2.045 586 H HN 0.187 nan 8.280 nan 0.000 0.595 587 P HA -0.022 nan 4.420 nan 0.000 0.268 587 P C -0.269 177.343 177.300 0.520 0.000 1.205 587 P CA 0.267 63.631 63.100 0.439 0.000 0.771 587 P CB 1.278 33.070 31.700 0.153 0.000 0.858 588 F N 0.239 120.351 119.950 0.270 0.000 2.531 588 F HA 0.208 4.734 4.527 -0.001 0.000 0.273 588 F C 1.349 177.270 175.800 0.201 0.000 0.960 588 F CA 0.615 58.737 58.000 0.202 0.000 1.207 588 F CB 0.309 39.408 39.000 0.164 0.000 1.012 588 F HN 0.247 nan 8.300 nan 0.000 0.738 589 S N 0.208 116.168 115.700 0.433 0.000 2.599 589 S HA 0.829 5.298 4.470 -0.001 0.000 0.287 589 S C -1.342 173.471 174.600 0.355 0.000 1.105 589 S CA -0.541 57.863 58.200 0.340 0.000 0.899 589 S CB 1.403 64.796 63.200 0.322 0.000 1.100 589 S HN 0.208 nan 8.310 nan 0.000 0.482 590 L N 0.666 122.077 121.223 0.313 0.000 2.479 590 L HA 1.079 5.418 4.340 -0.001 0.000 0.255 590 L C -1.133 175.903 176.870 0.277 0.000 1.026 590 L CA -1.092 53.947 54.840 0.332 0.000 0.842 590 L CB 1.390 43.633 42.059 0.307 0.000 1.444 590 L HN 0.822 nan 8.230 nan 0.000 0.409 591 A N 1.048 124.045 122.820 0.295 0.000 2.587 591 A HA 0.868 5.188 4.320 -0.001 0.000 0.293 591 A C -1.053 176.697 177.584 0.276 0.000 1.087 591 A CA -0.210 51.974 52.037 0.245 0.000 0.692 591 A CB 2.008 21.129 19.000 0.202 0.000 1.291 591 A HN 1.508 nan 8.150 nan 0.000 0.407 592 V N -1.491 118.517 119.914 0.156 0.000 2.823 592 V HA 0.954 5.073 4.120 -0.001 0.000 0.312 592 V C -0.925 175.324 176.094 0.257 0.000 1.072 592 V CA -0.799 61.543 62.300 0.070 0.000 0.937 592 V CB 1.422 33.023 31.823 -0.370 0.000 1.013 592 V HN 1.417 nan 8.190 nan 0.000 0.430 593 F N 2.070 122.095 119.950 0.125 0.000 2.605 593 F HA 0.594 5.121 4.527 -0.001 0.000 0.320 593 F C 0.336 176.155 175.800 0.032 0.000 1.159 593 F CA -0.090 57.955 58.000 0.076 0.000 0.999 593 F CB 1.500 40.586 39.000 0.143 0.000 1.258 593 F HN 1.000 nan 8.300 nan 0.000 0.464 594 E N 1.926 121.683 120.200 -0.738 0.000 3.287 594 E HA -0.345 4.004 4.350 -0.001 0.000 0.405 594 E C 0.109 176.566 176.600 -0.238 0.000 1.541 594 E CA 1.957 58.030 56.400 -0.545 0.000 1.405 594 E CB -0.700 28.608 29.700 -0.653 0.000 1.576 594 E HN 0.792 nan 8.360 nan 0.000 0.474 595 D N 1.281 121.584 120.400 -0.162 0.000 2.349 595 D HA 0.066 4.705 4.640 -0.001 0.000 0.214 595 D C 0.108 176.344 176.300 -0.108 0.000 1.063 595 D CA 0.467 54.404 54.000 -0.104 0.000 0.847 595 D CB 0.286 41.039 40.800 -0.077 0.000 0.933 595 D HN -0.017 nan 8.370 nan 0.000 0.513 596 K N 0.444 120.763 120.400 -0.134 0.000 2.221 596 K HA 0.516 4.835 4.320 -0.001 0.000 0.243 596 K C -0.836 175.555 176.600 -0.349 0.000 0.968 596 K CA -1.018 55.099 56.287 -0.283 0.000 0.846 596 K CB 3.132 35.343 32.500 -0.481 0.000 1.141 596 K HN -0.052 nan 8.250 nan 0.000 0.434 597 V N 2.791 122.478 119.914 -0.378 0.000 2.555 597 V HA 0.611 4.731 4.120 -0.001 0.000 0.302 597 V C -1.581 174.368 176.094 -0.242 0.000 1.038 597 V CA -0.679 61.499 62.300 -0.203 0.000 0.887 597 V CB 0.859 32.652 31.823 -0.050 0.000 0.991 597 V HN 0.560 nan 8.190 nan 0.000 0.434 598 F N 5.714 125.805 119.950 0.235 0.000 2.532 598 F HA 0.829 5.356 4.527 -0.001 0.000 0.321 598 F C -0.350 175.674 175.800 0.372 0.000 1.089 598 F CA -0.458 57.667 58.000 0.208 0.000 0.926 598 F CB 1.616 40.663 39.000 0.080 0.000 1.168 598 F HN 0.755 nan 8.300 nan 0.000 0.459 599 W N 0.398 121.858 121.300 0.267 0.000 3.118 599 W HA 0.739 5.399 4.660 -0.001 0.000 0.328 599 W C -1.502 175.144 176.519 0.211 0.000 1.239 599 W CA -1.396 56.082 57.345 0.223 0.000 1.176 599 W CB 0.738 30.313 29.460 0.191 0.000 1.433 599 W HN 0.629 nan 8.180 nan 0.000 0.562 600 T N -0.192 114.582 114.554 0.366 0.000 2.929 600 T HA 0.463 4.812 4.350 -0.001 0.000 0.284 600 T C -1.216 173.725 174.700 0.402 0.000 1.014 600 T CA -0.512 61.705 62.100 0.196 0.000 1.051 600 T CB 1.959 70.909 68.868 0.137 0.000 1.028 600 T HN 0.633 nan 8.240 nan 0.000 0.485 601 D N 1.611 122.177 120.400 0.277 0.000 2.696 601 D HA 0.237 4.876 4.640 -0.001 0.000 0.251 601 D C 0.839 177.216 176.300 0.128 0.000 1.188 601 D CA -0.699 53.516 54.000 0.360 0.000 0.876 601 D CB 1.641 42.752 40.800 0.519 0.000 1.334 601 D HN 0.681 nan 8.370 nan 0.000 0.540 602 I N 1.341 121.918 120.570 0.013 0.000 3.578 602 I HA 0.084 4.254 4.170 -0.001 0.000 0.295 602 I C 1.037 177.087 176.117 -0.111 0.000 1.280 602 I CA 0.218 61.379 61.300 -0.230 0.000 1.347 602 I CB 0.136 37.701 38.000 -0.725 0.000 1.051 602 I HN 0.260 nan 8.210 nan 0.000 0.460 603 I N 1.587 122.184 120.570 0.044 0.000 2.628 603 I HA 0.002 4.172 4.170 -0.001 0.000 0.255 603 I C 1.636 177.805 176.117 0.088 0.000 1.119 603 I CA 0.862 62.206 61.300 0.073 0.000 1.448 603 I CB -0.946 37.156 38.000 0.169 0.000 1.133 603 I HN 0.315 nan 8.210 nan 0.000 0.438 604 N N 1.255 120.044 118.700 0.147 0.000 2.463 604 N HA -0.077 4.663 4.740 -0.001 0.000 0.181 604 N C -0.096 175.454 175.510 0.067 0.000 1.078 604 N CA 0.203 53.346 53.050 0.156 0.000 0.902 604 N CB -0.033 38.649 38.487 0.325 0.000 0.970 604 N HN 0.332 nan 8.380 nan 0.000 0.451 605 E N -0.488 119.726 120.200 0.024 0.000 2.252 605 E HA -0.191 4.159 4.350 -0.001 0.000 0.218 605 E C -0.596 175.945 176.600 -0.098 0.000 1.253 605 E CA 0.327 56.702 56.400 -0.041 0.000 0.705 605 E CB -1.380 28.300 29.700 -0.033 0.000 1.172 605 E HN 0.445 nan 8.360 nan 0.000 0.369 606 A N 0.213 122.948 122.820 -0.142 0.000 2.588 606 A HA 0.855 5.174 4.320 -0.001 0.000 0.290 606 A C -1.032 176.275 177.584 -0.461 0.000 1.136 606 A CA -0.730 51.091 52.037 -0.360 0.000 0.681 606 A CB 1.478 20.139 19.000 -0.565 0.000 1.282 606 A HN 0.140 nan 8.150 nan 0.000 0.421 607 I N 0.417 120.587 120.570 -0.667 0.000 2.465 607 I HA 0.568 4.737 4.170 -0.001 0.000 0.291 607 I C -1.324 174.279 176.117 -0.856 0.000 1.014 607 I CA -0.189 60.748 61.300 -0.604 0.000 1.093 607 I CB 1.617 39.327 38.000 -0.485 0.000 1.267 607 I HN 0.564 nan 8.210 nan 0.000 0.431 608 F N 2.819 122.326 119.950 -0.739 0.000 2.618 608 F HA 0.667 5.194 4.527 -0.001 0.000 0.332 608 F C 0.293 175.615 175.800 -0.797 0.000 1.061 608 F CA -0.597 56.875 58.000 -0.880 0.000 0.974 608 F CB 2.145 40.258 39.000 -1.479 0.000 1.310 608 F HN 0.403 nan 8.300 nan 0.000 0.491 609 S N 0.552 116.056 115.700 -0.326 0.000 2.595 609 S HA 0.989 5.458 4.470 -0.001 0.000 0.281 609 S C -1.137 173.433 174.600 -0.051 0.000 1.117 609 S CA -0.476 57.569 58.200 -0.259 0.000 0.873 609 S CB 2.046 65.070 63.200 -0.293 0.000 1.108 609 S HN 1.320 nan 8.310 nan 0.000 0.477 610 A N 1.315 124.140 122.820 0.007 0.000 2.586 610 A HA 0.668 4.987 4.320 -0.001 0.000 0.290 610 A C -1.123 176.440 177.584 -0.035 0.000 1.086 610 A CA -0.881 51.202 52.037 0.077 0.000 0.665 610 A CB 0.765 19.920 19.000 0.257 0.000 1.279 610 A HN 0.857 nan 8.150 nan 0.000 0.423 611 N N 0.350 119.036 118.700 -0.023 0.000 2.447 611 N HA -0.008 4.732 4.740 -0.001 0.000 0.263 611 N C 1.183 176.669 175.510 -0.041 0.000 1.226 611 N CA 0.377 53.400 53.050 -0.044 0.000 0.906 611 N CB 0.736 39.206 38.487 -0.029 0.000 1.060 611 N HN 0.734 nan 8.380 nan 0.000 0.468 612 R N 3.542 124.010 120.500 -0.054 0.000 2.307 612 R HA 0.031 4.370 4.340 -0.001 0.000 0.199 612 R C 0.983 177.309 176.300 0.043 0.000 1.000 612 R CA 0.671 56.758 56.100 -0.022 0.000 1.023 612 R CB 0.050 30.303 30.300 -0.078 0.000 0.908 612 R HN 0.500 nan 8.270 nan 0.000 0.473 613 L N 0.396 121.625 121.223 0.010 0.000 2.347 613 L HA 0.073 4.413 4.340 -0.001 0.000 0.196 613 L C 2.274 179.132 176.870 -0.020 0.000 1.072 613 L CA 1.273 56.117 54.840 0.006 0.000 0.817 613 L CB 0.003 42.061 42.059 -0.002 0.000 1.029 613 L HN 0.343 nan 8.230 nan 0.000 0.478 614 T N -4.220 110.319 114.554 -0.026 0.000 3.037 614 T HA 0.202 4.552 4.350 -0.001 0.000 0.252 614 T C 1.467 176.141 174.700 -0.043 0.000 1.073 614 T CA 0.601 62.680 62.100 -0.035 0.000 1.091 614 T CB 0.677 69.528 68.868 -0.028 0.000 0.935 614 T HN 0.411 nan 8.240 nan 0.000 0.488 615 G N 1.755 110.531 108.800 -0.040 0.000 2.148 615 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 615 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 615 G C 0.316 175.205 174.900 -0.018 0.000 0.981 615 G CA 0.503 45.577 45.100 -0.045 0.000 0.670 615 G HN 1.276 nan 8.290 nan 0.000 0.528 616 S N -0.776 114.915 115.700 -0.014 0.000 2.655 616 S HA 0.507 4.977 4.470 -0.001 0.000 0.265 616 S C 0.396 175.002 174.600 0.011 0.000 1.240 616 S CA 0.870 59.067 58.200 -0.004 0.000 0.986 616 S CB 1.418 64.611 63.200 -0.011 0.000 0.985 616 S HN 1.403 nan 8.310 nan 0.000 0.562 617 D N -0.889 119.518 120.400 0.013 0.000 2.705 617 D HA -0.137 4.502 4.640 -0.001 0.000 0.240 617 D C -0.640 175.682 176.300 0.037 0.000 1.137 617 D CA 0.410 54.421 54.000 0.018 0.000 0.677 617 D CB -1.561 39.242 40.800 0.005 0.000 1.049 617 D HN 0.531 nan 8.370 nan 0.000 0.427 618 V N 1.575 121.526 119.914 0.061 0.000 2.521 618 V HA 0.239 4.358 4.120 -0.001 0.000 0.286 618 V C 0.898 177.046 176.094 0.089 0.000 1.034 618 V CA 0.179 62.541 62.300 0.104 0.000 1.045 618 V CB 1.053 32.948 31.823 0.120 0.000 0.974 618 V HN 0.335 nan 8.190 nan 0.000 0.480 619 N N 3.222 121.972 118.700 0.083 0.000 2.238 619 N HA 0.588 5.328 4.740 -0.001 0.000 0.302 619 N C -1.057 174.492 175.510 0.064 0.000 1.072 619 N CA -0.737 52.351 53.050 0.062 0.000 0.792 619 N CB 2.093 40.590 38.487 0.017 0.000 1.425 619 N HN 0.605 nan 8.380 nan 0.000 0.478 620 L N 2.778 124.008 121.223 0.012 0.000 2.281 620 L HA 0.384 4.723 4.340 -0.001 0.000 0.285 620 L C -0.177 176.552 176.870 -0.236 0.000 1.074 620 L CA 0.307 55.020 54.840 -0.212 0.000 0.817 620 L CB 0.282 42.236 42.059 -0.175 0.000 1.168 620 L HN 0.708 nan 8.230 nan 0.000 0.434 621 L N 4.690 125.716 121.223 -0.328 0.000 2.388 621 L HA 0.542 4.881 4.340 -0.001 0.000 0.209 621 L C 0.571 177.276 176.870 -0.275 0.000 1.061 621 L CA 0.400 55.105 54.840 -0.225 0.000 0.834 621 L CB -0.040 41.933 42.059 -0.142 0.000 1.029 621 L HN 0.759 nan 8.230 nan 0.000 0.473 622 A N 0.526 123.125 122.820 -0.369 0.000 2.574 622 A HA 0.650 4.970 4.320 -0.001 0.000 0.297 622 A C -1.181 176.194 177.584 -0.348 0.000 1.062 622 A CA -0.469 51.361 52.037 -0.346 0.000 0.686 622 A CB 1.587 20.422 19.000 -0.276 0.000 1.285 622 A HN 0.178 nan 8.150 nan 0.000 0.403 623 E N 0.783 120.834 120.200 -0.248 0.000 2.456 623 E HA 0.596 4.945 4.350 -0.001 0.000 0.276 623 E C -0.356 176.187 176.600 -0.096 0.000 0.981 623 E CA -1.047 55.237 56.400 -0.194 0.000 0.814 623 E CB 0.868 30.460 29.700 -0.180 0.000 1.382 623 E HN 0.490 nan 8.360 nan 0.000 0.459 624 N N -0.131 118.530 118.700 -0.065 0.000 2.758 624 N HA -0.134 4.606 4.740 -0.001 0.000 0.248 624 N C -1.148 174.369 175.510 0.012 0.000 1.076 624 N CA 0.557 53.595 53.050 -0.020 0.000 0.696 624 N CB -1.161 37.319 38.487 -0.011 0.000 0.979 624 N HN 0.549 nan 8.380 nan 0.000 0.550 625 L N 0.333 121.556 121.223 -0.001 0.000 2.399 625 L HA 0.243 4.582 4.340 -0.001 0.000 0.266 625 L C 2.161 179.043 176.870 0.020 0.000 1.114 625 L CA -0.741 54.123 54.840 0.039 0.000 0.804 625 L CB 0.545 42.608 42.059 0.006 0.000 1.146 625 L HN 0.048 nan 8.230 nan 0.000 0.451 626 L N 0.422 121.664 121.223 0.033 0.000 2.068 626 L HA 0.010 4.349 4.340 -0.001 0.000 0.204 626 L C 0.962 177.819 176.870 -0.023 0.000 1.076 626 L CA 1.023 55.869 54.840 0.010 0.000 0.753 626 L CB -0.064 42.007 42.059 0.019 0.000 0.910 626 L HN 0.662 nan 8.230 nan 0.000 0.439 627 S N -0.651 115.030 115.700 -0.031 0.000 2.891 627 S HA 0.166 4.636 4.470 -0.001 0.000 0.141 627 S C -2.633 171.930 174.600 -0.061 0.000 0.993 627 S CA -0.765 57.384 58.200 -0.085 0.000 1.051 627 S CB 0.544 63.703 63.200 -0.068 0.000 1.657 627 S HN -0.081 nan 8.310 nan 0.000 0.482 628 P HA 0.239 nan 4.420 nan 0.000 0.241 628 P C 0.394 177.711 177.300 0.028 0.000 1.760 628 P CA -0.030 63.089 63.100 0.031 0.000 1.081 628 P CB 0.038 31.709 31.700 -0.049 0.000 1.975 629 E N -0.001 120.245 120.200 0.076 0.000 2.299 629 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 629 E C 0.182 176.997 176.600 0.358 0.000 0.998 629 E CA 0.627 57.172 56.400 0.241 0.000 0.851 629 E CB 0.291 30.146 29.700 0.257 0.000 0.795 629 E HN 0.375 nan 8.360 nan 0.000 0.492 630 D N -0.386 120.179 120.400 0.274 0.000 2.753 630 D HA 0.407 5.046 4.640 -0.001 0.000 0.224 630 D C -1.493 174.975 176.300 0.279 0.000 1.213 630 D CA -0.486 53.680 54.000 0.276 0.000 0.833 630 D CB 1.817 42.769 40.800 0.253 0.000 1.607 630 D HN -0.130 nan 8.370 nan 0.000 0.463 631 M N 2.821 122.584 119.600 0.272 0.000 2.470 631 M HA 0.591 5.070 4.480 -0.001 0.000 0.285 631 M C -1.852 174.589 176.300 0.235 0.000 1.213 631 M CA -0.676 54.790 55.300 0.276 0.000 0.901 631 M CB 1.894 34.642 32.600 0.247 0.000 1.718 631 M HN 0.258 nan 8.290 nan 0.000 0.469 632 V N 1.550 121.593 119.914 0.215 0.000 3.007 632 V HA 0.709 4.829 4.120 -0.001 0.000 0.311 632 V C -1.586 174.535 176.094 0.046 0.000 1.120 632 V CA -1.030 61.361 62.300 0.151 0.000 0.980 632 V CB 1.868 33.794 31.823 0.172 0.000 1.033 632 V HN 0.917 nan 8.190 nan 0.000 0.429 633 L N 3.125 124.348 121.223 0.000 0.000 2.265 633 L HA 0.599 4.938 4.340 -0.001 0.000 0.288 633 L C -0.754 176.045 176.870 -0.119 0.000 1.058 633 L CA -0.140 54.639 54.840 -0.102 0.000 0.809 633 L CB 0.760 42.770 42.059 -0.082 0.000 1.179 633 L HN 0.752 nan 8.230 nan 0.000 0.429 634 F N 6.275 125.973 119.950 -0.419 0.000 2.334 634 F HA 0.467 4.993 4.527 -0.001 0.000 0.367 634 F C -0.546 175.146 175.800 -0.180 0.000 1.115 634 F CA 0.015 57.745 58.000 -0.450 0.000 1.116 634 F CB -0.073 38.272 39.000 -1.091 0.000 1.230 634 F HN 0.588 nan 8.300 nan 0.000 0.484 635 H N 5.154 123.879 119.070 -0.574 0.000 3.094 635 H HA 0.210 4.765 4.556 -0.001 0.000 0.346 635 H C -0.316 174.769 175.328 -0.406 0.000 1.238 635 H CA -0.535 55.267 56.048 -0.410 0.000 1.209 635 H CB 1.520 31.123 29.762 -0.264 0.000 1.911 635 H HN 0.548 nan 8.280 nan 0.000 0.540 636 N N 2.595 120.987 118.700 -0.513 0.000 2.512 636 N HA -0.040 4.699 4.740 -0.001 0.000 0.183 636 N C 1.603 177.076 175.510 -0.061 0.000 1.073 636 N CA 0.435 53.310 53.050 -0.292 0.000 0.911 636 N CB 0.623 38.949 38.487 -0.268 0.000 0.964 636 N HN 0.529 nan 8.380 nan 0.000 0.447 637 L N 0.749 122.132 121.223 0.267 0.000 2.554 637 L HA 0.009 4.348 4.340 -0.001 0.000 0.226 637 L C 2.305 179.197 176.870 0.037 0.000 1.137 637 L CA 0.626 55.562 54.840 0.159 0.000 0.863 637 L CB -0.489 41.696 42.059 0.210 0.000 0.985 637 L HN 0.186 nan 8.230 nan 0.000 0.451 638 T N -3.413 111.122 114.554 -0.031 0.000 2.951 638 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 638 T C 1.036 175.547 174.700 -0.315 0.000 1.073 638 T CA 0.606 62.634 62.100 -0.119 0.000 1.134 638 T CB -0.046 68.737 68.868 -0.141 0.000 0.884 638 T HN 0.318 nan 8.240 nan 0.000 0.479 639 Q N 2.301 121.804 119.800 -0.495 0.000 2.700 639 Q HA 0.356 4.695 4.340 -0.001 0.000 0.249 639 Q C -2.807 173.019 176.000 -0.289 0.000 1.033 639 Q CA -2.262 52.944 55.803 -0.996 0.000 0.804 639 Q CB 1.590 29.269 28.738 -1.765 0.000 1.164 639 Q HN 0.344 nan 8.270 nan 0.000 0.500 640 P HA -0.055 nan 4.420 nan 0.000 0.267 640 P C -0.291 177.208 177.300 0.331 0.000 1.200 640 P CA -0.091 63.125 63.100 0.193 0.000 0.772 640 P CB 0.696 32.527 31.700 0.218 0.000 0.855 641 R N 0.828 121.440 120.500 0.188 0.000 2.694 641 R HA 0.529 4.868 4.340 -0.001 0.000 0.268 641 R C 0.321 176.681 176.300 0.101 0.000 1.061 641 R CA 0.382 56.575 56.100 0.154 0.000 1.133 641 R CB -0.053 30.289 30.300 0.069 0.000 1.020 641 R HN 0.777 nan 8.270 nan 0.000 0.475 642 G N 0.747 109.551 108.800 0.008 0.000 2.550 642 G HA2 0.314 4.274 3.960 -0.001 0.000 0.293 642 G HA3 0.314 4.274 3.960 -0.001 0.000 0.293 642 G C -1.592 173.152 174.900 -0.260 0.000 1.402 642 G CA -0.780 44.265 45.100 -0.092 0.000 0.784 642 G HN 0.486 nan 8.290 nan 0.000 0.482 643 V N 1.680 121.346 119.914 -0.414 0.000 2.508 643 V HA 0.233 4.352 4.120 -0.001 0.000 0.281 643 V C 0.302 175.849 176.094 -0.912 0.000 1.041 643 V CA -0.839 61.006 62.300 -0.757 0.000 1.016 643 V CB 1.319 32.343 31.823 -1.332 0.000 0.984 643 V HN 0.645 nan 8.190 nan 0.000 0.478 644 N N 4.054 122.346 118.700 -0.681 0.000 2.415 644 N HA 0.096 4.836 4.740 -0.001 0.000 0.246 644 N C 0.472 175.780 175.510 -0.336 0.000 1.078 644 N CA -0.197 52.505 53.050 -0.579 0.000 0.942 644 N CB 0.557 38.814 38.487 -0.382 0.000 1.140 644 N HN 0.687 nan 8.380 nan 0.000 0.501 645 W N 2.267 123.720 121.300 0.255 0.000 2.465 645 W HA -0.019 4.641 4.660 -0.001 0.000 0.268 645 W C 2.044 178.489 176.519 -0.123 0.000 1.242 645 W CA -0.025 57.404 57.345 0.140 0.000 1.248 645 W CB -0.067 29.550 29.460 0.262 0.000 1.118 645 W HN 0.564 nan 8.180 nan 0.000 0.587 646 C N -0.424 118.867 119.300 -0.015 0.000 2.495 646 C HA 0.024 4.483 4.460 -0.001 0.000 0.275 646 C C 1.525 176.408 174.990 -0.179 0.000 1.392 646 C CA 0.464 59.305 59.018 -0.296 0.000 1.766 646 C CB -0.608 27.029 27.740 -0.171 0.000 1.933 646 C HN 0.189 nan 8.230 nan 0.000 0.519 647 E N 0.061 120.201 120.200 -0.099 0.000 2.812 647 E HA 0.095 4.444 4.350 -0.001 0.000 0.211 647 E C 1.576 178.126 176.600 -0.083 0.000 0.986 647 E CA -0.160 56.189 56.400 -0.086 0.000 1.119 647 E CB -0.262 29.391 29.700 -0.078 0.000 1.046 647 E HN 0.565 nan 8.360 nan 0.000 0.474 648 R N 1.388 121.842 120.500 -0.076 0.000 2.096 648 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 648 R C 1.182 177.463 176.300 -0.032 0.000 1.127 648 R CA 1.703 57.758 56.100 -0.076 0.000 0.968 648 R CB 0.163 30.442 30.300 -0.035 0.000 0.861 648 R HN 0.187 nan 8.270 nan 0.000 0.440 649 T N -4.148 110.403 114.554 -0.005 0.000 2.841 649 T HA 0.151 4.501 4.350 -0.001 0.000 0.276 649 T C 1.102 175.800 174.700 -0.004 0.000 1.003 649 T CA -0.162 61.942 62.100 0.007 0.000 0.995 649 T CB 1.506 70.395 68.868 0.035 0.000 1.260 649 T HN 0.169 nan 8.240 nan 0.000 0.581 650 T N -0.820 113.735 114.554 0.003 0.000 3.072 650 T HA 0.082 4.431 4.350 -0.001 0.000 0.266 650 T C 0.793 175.493 174.700 0.001 0.000 1.127 650 T CA -0.102 61.998 62.100 -0.000 0.000 1.107 650 T CB -0.582 68.288 68.868 0.004 0.000 0.910 650 T HN 0.452 nan 8.240 nan 0.000 0.513 651 L N 3.094 124.321 121.223 0.007 0.000 2.456 651 L HA 0.397 4.737 4.340 -0.001 0.000 0.277 651 L C 0.369 177.230 176.870 -0.015 0.000 1.124 651 L CA -0.279 54.566 54.840 0.009 0.000 0.880 651 L CB 0.184 42.261 42.059 0.030 0.000 1.192 651 L HN 0.135 nan 8.230 nan 0.000 0.463 652 S N 4.842 120.532 115.700 -0.016 0.000 2.533 652 S HA 0.127 4.596 4.470 -0.001 0.000 0.282 652 S C 0.958 175.527 174.600 -0.052 0.000 1.304 652 S CA 0.260 58.441 58.200 -0.032 0.000 1.063 652 S CB -0.258 62.930 63.200 -0.020 0.000 0.881 652 S HN 0.927 nan 8.310 nan 0.000 0.493 653 N N 2.871 121.521 118.700 -0.084 0.000 2.735 653 N HA -0.188 4.552 4.740 -0.001 0.000 0.248 653 N C 0.688 176.094 175.510 -0.173 0.000 1.083 653 N CA 1.887 54.868 53.050 -0.115 0.000 0.703 653 N CB -1.502 36.942 38.487 -0.072 0.000 1.005 653 N HN 1.379 nan 8.380 nan 0.000 0.550 654 G N -1.742 106.906 108.800 -0.255 0.000 2.180 654 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.263 654 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.263 654 G C 1.610 176.518 174.900 0.013 0.000 0.989 654 G CA 1.123 46.014 45.100 -0.348 0.000 0.692 654 G HN 1.807 nan 8.290 nan 0.000 0.526 655 G N -2.375 106.434 108.800 0.015 0.000 2.179 655 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.260 655 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.260 655 G C 0.701 175.642 174.900 0.069 0.000 0.977 655 G CA 0.673 45.809 45.100 0.060 0.000 0.641 655 G HN 1.615 nan 8.290 nan 0.000 0.533 656 c N 0.842 119.478 118.600 0.061 0.000 2.637 656 c HA 0.431 5.000 4.570 -0.001 0.000 0.418 656 c C 1.966 176.094 174.090 0.063 0.000 1.319 656 c CA 0.498 56.874 56.329 0.077 0.000 1.949 656 c CB 0.999 43.554 42.510 0.075 0.000 2.639 656 c HN 0.669 nan 8.230 nan 0.000 0.594 657 Q N 0.960 120.812 119.800 0.087 0.000 2.119 657 Q HA -0.142 4.197 4.340 -0.001 0.000 0.201 657 Q C 0.916 177.005 176.000 0.149 0.000 0.972 657 Q CA 1.902 57.764 55.803 0.097 0.000 0.847 657 Q CB 0.076 28.870 28.738 0.094 0.000 0.903 657 Q HN 0.916 nan 8.270 nan 0.000 0.433 658 Y N -0.578 119.727 120.300 0.009 0.000 2.901 658 Y HA 0.333 4.882 4.550 -0.001 0.000 0.160 658 Y C -0.181 175.719 175.900 -0.000 0.000 0.910 658 Y CA -0.288 57.814 58.100 0.003 0.000 1.697 658 Y CB 0.217 38.678 38.460 0.002 0.000 1.198 658 Y HN -0.073 nan 8.280 nan 0.000 0.416 659 L N 0.808 122.037 121.223 0.010 0.000 2.334 659 L HA 0.358 4.697 4.340 -0.001 0.000 0.275 659 L C -1.084 175.791 176.870 0.009 0.000 1.036 659 L CA -0.796 53.995 54.840 -0.082 0.000 0.807 659 L CB 1.651 43.684 42.059 -0.043 0.000 1.231 659 L HN 0.398 nan 8.230 nan 0.000 0.438 660 C N 5.084 124.364 119.300 -0.034 0.000 2.293 660 C HA 0.618 5.078 4.460 -0.001 0.000 0.323 660 C C -0.359 174.619 174.990 -0.019 0.000 1.240 660 C CA -0.615 58.394 59.018 -0.015 0.000 1.497 660 C CB -0.619 27.042 27.740 -0.132 0.000 2.171 660 C HN 0.644 nan 8.230 nan 0.000 0.465 661 L N 7.565 128.812 121.223 0.040 0.000 2.346 661 L HA 0.540 4.880 4.340 -0.001 0.000 0.274 661 L C -2.141 174.729 176.870 -0.000 0.000 1.007 661 L CA -1.893 52.946 54.840 -0.002 0.000 0.818 661 L CB 2.173 44.248 42.059 0.026 0.000 1.284 661 L HN 0.401 nan 8.230 nan 0.000 0.424 662 P HA 0.125 nan 4.420 nan 0.000 0.268 662 P C -0.965 176.275 177.300 -0.100 0.000 1.205 662 P CA -0.172 62.852 63.100 -0.128 0.000 0.771 662 P CB 0.830 32.361 31.700 -0.282 0.000 0.858 663 A N 4.588 127.331 122.820 -0.128 0.000 2.312 663 A HA 0.683 5.002 4.320 -0.001 0.000 0.328 663 A C -2.425 174.979 177.584 -0.300 0.000 1.158 663 A CA -2.024 49.899 52.037 -0.189 0.000 0.821 663 A CB 0.170 19.063 19.000 -0.178 0.000 1.170 663 A HN 0.375 nan 8.150 nan 0.000 0.490 664 P HA 0.121 nan 4.420 nan 0.000 0.276 664 P C -1.079 175.968 177.300 -0.421 0.000 1.235 664 P CA -0.012 62.608 63.100 -0.799 0.000 0.772 664 P CB 0.700 31.847 31.700 -0.922 0.000 0.871 665 Q N 3.452 123.099 119.800 -0.254 0.000 2.472 665 Q HA 0.250 4.590 4.340 -0.001 0.000 0.227 665 Q C 0.884 177.011 176.000 0.211 0.000 1.156 665 Q CA -0.086 55.736 55.803 0.031 0.000 0.924 665 Q CB 0.383 29.197 28.738 0.127 0.000 1.354 665 Q HN 0.557 nan 8.270 nan 0.000 0.525 666 I N 0.760 121.411 120.570 0.135 0.000 3.039 666 I HA -0.073 4.097 4.170 -0.001 0.000 0.270 666 I C 0.443 176.623 176.117 0.105 0.000 1.150 666 I CA 0.509 61.920 61.300 0.184 0.000 1.448 666 I CB 0.399 38.488 38.000 0.149 0.000 1.197 666 I HN 0.442 nan 8.210 nan 0.000 0.450 667 N N -1.089 117.650 118.700 0.065 0.000 3.204 667 N HA 0.293 5.033 4.740 -0.001 0.000 0.285 667 N C -2.488 173.031 175.510 0.014 0.000 1.536 667 N CA -1.444 51.638 53.050 0.052 0.000 0.832 667 N CB 0.144 38.675 38.487 0.073 0.000 1.645 667 N HN -0.372 nan 8.380 nan 0.000 0.586 668 P HA -0.043 nan 4.420 nan 0.000 0.225 668 P C 0.138 177.265 177.300 -0.289 0.000 1.148 668 P CA 1.106 64.116 63.100 -0.150 0.000 0.779 668 P CB -0.033 31.553 31.700 -0.191 0.000 0.780 669 H N -2.113 116.933 119.070 -0.040 0.000 2.551 669 H HA 0.254 4.810 4.556 -0.001 0.000 0.271 669 H C 0.340 175.621 175.328 -0.078 0.000 0.984 669 H CA 0.081 56.096 56.048 -0.055 0.000 1.164 669 H CB 0.249 29.984 29.762 -0.046 0.000 1.437 669 H HN 0.080 nan 8.280 nan 0.000 0.550 670 S N 3.904 119.600 115.700 -0.006 0.000 2.549 670 S HA 0.086 4.556 4.470 -0.001 0.000 0.286 670 S C -1.709 172.807 174.600 -0.139 0.000 1.314 670 S CA -0.894 57.266 58.200 -0.067 0.000 1.062 670 S CB 1.102 64.257 63.200 -0.076 0.000 0.865 670 S HN 0.317 nan 8.310 nan 0.000 0.498 671 P HA 0.355 nan 4.420 nan 0.000 0.279 671 P C 0.236 177.332 177.300 -0.340 0.000 1.276 671 P CA -0.589 62.351 63.100 -0.266 0.000 0.801 671 P CB 0.750 32.276 31.700 -0.291 0.000 1.127 672 K N -0.618 119.520 120.400 -0.437 0.000 2.323 672 K HA 0.172 4.491 4.320 -0.001 0.000 0.197 672 K C 0.595 177.065 176.600 -0.217 0.000 1.043 672 K CA 0.702 56.660 56.287 -0.549 0.000 0.997 672 K CB -0.202 31.761 32.500 -0.894 0.000 0.807 672 K HN 0.609 nan 8.250 nan 0.000 0.497 673 F N -1.305 118.536 119.950 -0.181 0.000 2.713 673 F HA 0.481 5.007 4.527 -0.001 0.000 0.311 673 F C -0.944 174.814 175.800 -0.069 0.000 1.141 673 F CA -1.290 56.652 58.000 -0.097 0.000 0.939 673 F CB 1.041 40.039 39.000 -0.004 0.000 1.325 673 F HN -0.174 nan 8.300 nan 0.000 0.453 674 T N -1.338 113.322 114.554 0.177 0.000 2.896 674 T HA 0.640 4.989 4.350 -0.001 0.000 0.297 674 T C -1.048 173.778 174.700 0.211 0.000 1.108 674 T CA -0.832 61.318 62.100 0.083 0.000 1.004 674 T CB 1.126 69.991 68.868 -0.005 0.000 1.159 674 T HN 0.965 nan 8.240 nan 0.000 0.499 675 c N 1.822 120.520 118.600 0.163 0.000 2.466 675 c HA 0.927 5.496 4.570 -0.001 0.000 0.379 675 c C 0.923 175.074 174.090 0.100 0.000 1.251 675 c CA -0.157 56.260 56.329 0.148 0.000 2.263 675 c CB -0.163 42.427 42.510 0.133 0.000 2.511 675 c HN 1.195 nan 8.230 nan 0.000 0.573 676 A N 1.381 124.268 122.820 0.113 0.000 2.515 676 A HA 0.835 5.155 4.320 -0.001 0.000 0.296 676 A C -0.906 176.783 177.584 0.175 0.000 1.094 676 A CA -0.341 51.761 52.037 0.108 0.000 0.718 676 A CB 0.822 19.877 19.000 0.092 0.000 1.307 676 A HN 0.906 nan 8.150 nan 0.000 0.408 677 C N 0.558 119.919 119.300 0.100 0.000 2.771 677 C HA 0.776 5.236 4.460 -0.001 0.000 0.333 677 C C -2.401 172.522 174.990 -0.113 0.000 1.267 677 C CA -1.106 57.905 59.018 -0.012 0.000 1.721 677 C CB 1.279 28.977 27.740 -0.071 0.000 2.222 677 C HN 0.725 nan 8.230 nan 0.000 0.485 678 P HA 0.097 nan 4.420 nan 0.000 0.269 678 P C -0.807 176.401 177.300 -0.153 0.000 1.217 678 P CA 0.153 63.040 63.100 -0.354 0.000 0.783 678 P CB 0.295 31.677 31.700 -0.531 0.000 0.898 679 D N 0.904 121.255 120.400 -0.082 0.000 2.533 679 D HA 0.221 4.861 4.640 -0.001 0.000 0.236 679 D C 1.662 177.919 176.300 -0.070 0.000 1.137 679 D CA 1.854 55.817 54.000 -0.061 0.000 0.867 679 D CB -0.130 40.644 40.800 -0.042 0.000 1.170 679 D HN 0.684 nan 8.370 nan 0.000 0.474 680 G N 1.529 110.292 108.800 -0.061 0.000 2.258 680 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.233 680 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.233 680 G C 0.421 175.285 174.900 -0.061 0.000 1.006 680 G CA 0.118 45.184 45.100 -0.056 0.000 0.620 680 G HN 0.466 nan 8.290 nan 0.000 0.511 681 M N 0.239 119.791 119.600 -0.079 0.000 2.444 681 M HA 0.741 5.220 4.480 -0.001 0.000 0.319 681 M C -0.260 176.004 176.300 -0.059 0.000 1.183 681 M CA -0.655 54.597 55.300 -0.079 0.000 1.032 681 M CB 1.499 34.028 32.600 -0.119 0.000 1.569 681 M HN 0.055 nan 8.290 nan 0.000 0.468 682 L N 1.437 122.632 121.223 -0.046 0.000 2.342 682 L HA 0.517 4.856 4.340 -0.001 0.000 0.271 682 L C -0.781 176.075 176.870 -0.023 0.000 1.008 682 L CA -0.564 54.257 54.840 -0.031 0.000 0.818 682 L CB 1.585 43.629 42.059 -0.026 0.000 1.296 682 L HN 0.473 nan 8.230 nan 0.000 0.427 683 L N 2.347 123.563 121.223 -0.012 0.000 2.410 683 L HA 0.580 4.919 4.340 -0.001 0.000 0.273 683 L C 0.491 177.360 176.870 -0.002 0.000 1.152 683 L CA 0.391 55.231 54.840 -0.000 0.000 0.855 683 L CB 0.721 42.785 42.059 0.008 0.000 1.129 683 L HN 0.787 nan 8.230 nan 0.000 0.463 684 A N 5.417 128.238 122.820 0.002 0.000 2.292 684 A HA 0.308 4.627 4.320 -0.001 0.000 0.265 684 A C 1.170 178.756 177.584 0.002 0.000 1.133 684 A CA -0.225 51.813 52.037 0.001 0.000 0.807 684 A CB 0.222 19.225 19.000 0.005 0.000 1.102 684 A HN 0.795 nan 8.150 nan 0.000 0.502 685 R N 0.260 120.760 120.500 0.001 0.000 2.193 685 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 685 R C 0.738 177.040 176.300 0.003 0.000 1.110 685 R CA 1.421 57.521 56.100 -0.000 0.000 0.988 685 R CB -0.601 29.698 30.300 -0.002 0.000 0.871 685 R HN 0.881 nan 8.270 nan 0.000 0.458 686 D N -0.310 120.095 120.400 0.009 0.000 2.363 686 D HA -0.092 4.547 4.640 -0.001 0.000 0.226 686 D C 0.702 177.014 176.300 0.019 0.000 1.020 686 D CA 0.079 54.087 54.000 0.014 0.000 0.892 686 D CB 0.041 40.852 40.800 0.019 0.000 0.900 686 D HN -0.104 nan 8.370 nan 0.000 0.531 687 M N -1.139 118.471 119.600 0.016 0.000 2.899 687 M HA -0.248 4.231 4.480 -0.001 0.000 0.195 687 M C 0.494 176.820 176.300 0.044 0.000 0.603 687 M CA 0.760 56.072 55.300 0.020 0.000 0.712 687 M CB -2.137 30.466 32.600 0.006 0.000 2.569 687 M HN 0.368 nan 8.290 nan 0.000 0.406 688 R N -2.053 118.477 120.500 0.049 0.000 2.663 688 R HA 0.274 4.614 4.340 -0.001 0.000 0.199 688 R C 0.542 176.879 176.300 0.063 0.000 0.870 688 R CA 0.419 56.561 56.100 0.069 0.000 1.040 688 R CB 0.573 30.916 30.300 0.072 0.000 1.524 688 R HN 0.238 nan 8.270 nan 0.000 0.643 689 S N 0.222 115.949 115.700 0.044 0.000 2.672 689 S HA 0.364 4.833 4.470 -0.001 0.000 0.276 689 S C -0.221 174.392 174.600 0.023 0.000 1.207 689 S CA -0.519 57.703 58.200 0.036 0.000 1.002 689 S CB 1.767 64.982 63.200 0.025 0.000 0.998 689 S HN 0.214 nan 8.310 nan 0.000 0.542 690 C N 2.346 121.651 119.300 0.009 0.000 2.382 690 C HA 0.646 5.105 4.460 -0.001 0.000 0.327 690 C C -0.204 174.768 174.990 -0.031 0.000 1.250 690 C CA -0.891 58.114 59.018 -0.022 0.000 1.707 690 C CB -0.415 27.288 27.740 -0.062 0.000 2.272 690 C HN 0.669 nan 8.230 nan 0.000 0.506 691 L N 2.935 124.137 121.223 -0.034 0.000 2.346 691 L HA 0.568 4.907 4.340 -0.001 0.000 0.276 691 L C 0.891 177.736 176.870 -0.042 0.000 1.006 691 L CA -0.102 54.720 54.840 -0.031 0.000 0.817 691 L CB 1.971 44.017 42.059 -0.022 0.000 1.272 691 L HN 0.845 nan 8.230 nan 0.000 0.421 692 T N 0.000 114.530 114.554 -0.039 0.000 3.816 692 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 692 T CA 0.000 62.075 62.100 -0.042 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