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 2bbt_1_A DATA FIRST_RESID 390 DATA SEQUENCE TEVVMENVTA FWEEGFGELF EKAKXXXXXX XXXXXXXXXX XXXXXXXGTP DATA SEQUENCE VLKDINFKIE RGQLLAVAGS TGAGKTSLLM MIMGELEPSE GKIKHSGRIS DATA SEQUENCE FCSQNSWIMP GTIKENIIXG VSYDEYRYRS VIKACQLEED ISKFAEKDNI DATA SEQUENCE VLGXXGITLS GGQRARISLA RAVYKDADLY LLDSPFGYLD VLTEKEIFES DATA SEQUENCE CVCKLMANKT RILVTSKMEH LKKADKILIL HEGSSYFYGT FSELQNLRPD DATA SEQUENCE FSSXXXXXDS FDQFSAERRN SILTETLHRF 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.779 174.700 0.132 0.000 1.109 390 T CA 0.000 62.157 62.100 0.095 0.000 1.349 390 T CB 0.000 68.927 68.868 0.098 0.000 0.612 391 E N 2.563 122.830 120.200 0.112 0.000 2.216 391 E HA 0.687 5.037 4.350 0.000 0.000 0.279 391 E C -0.929 175.761 176.600 0.150 0.000 0.997 391 E CA -0.902 55.570 56.400 0.119 0.000 0.817 391 E CB 1.630 31.378 29.700 0.079 0.000 1.096 391 E HN 0.351 nan 8.360 nan 0.000 0.393 392 V N 3.347 123.358 119.914 0.161 0.000 2.417 392 V HA 0.401 4.521 4.120 0.000 0.000 0.291 392 V C -0.472 175.644 176.094 0.037 0.000 1.024 392 V CA -0.870 61.521 62.300 0.152 0.000 0.861 392 V CB 1.350 33.294 31.823 0.201 0.000 0.985 392 V HN 0.621 nan 8.190 nan 0.000 0.436 393 V N 5.816 125.658 119.914 -0.121 0.000 2.588 393 V HA 0.552 4.672 4.120 0.000 0.000 0.304 393 V C -0.253 175.537 176.094 -0.506 0.000 1.042 393 V CA -0.470 61.644 62.300 -0.311 0.000 0.877 393 V CB 2.016 33.742 31.823 -0.162 0.000 0.996 393 V HN 0.837 nan 8.190 nan 0.000 0.425 394 M N 3.946 123.033 119.600 -0.856 0.000 2.321 394 M HA 0.556 5.036 4.480 0.000 0.000 0.315 394 M C -0.836 175.203 176.300 -0.435 0.000 1.052 394 M CA -0.402 54.502 55.300 -0.661 0.000 0.936 394 M CB 2.270 34.353 32.600 -0.861 0.000 1.639 394 M HN 0.628 nan 8.290 nan 0.000 0.433 395 E N 2.349 122.393 120.200 -0.260 0.000 2.216 395 E HA 0.297 4.647 4.350 0.000 0.000 0.260 395 E C -0.834 175.695 176.600 -0.117 0.000 0.880 395 E CA -0.570 55.727 56.400 -0.172 0.000 0.765 395 E CB 1.036 30.661 29.700 -0.125 0.000 1.174 395 E HN 0.726 nan 8.360 nan 0.000 0.417 396 N N 0.316 118.959 118.700 -0.096 0.000 2.716 396 N HA -0.189 4.551 4.740 0.000 0.000 0.250 396 N C -0.744 174.740 175.510 -0.045 0.000 1.033 396 N CA 0.220 53.239 53.050 -0.051 0.000 0.727 396 N CB -0.915 37.561 38.487 -0.018 0.000 0.950 396 N HN 0.142 nan 8.380 nan 0.000 0.541 397 V N 0.404 120.269 119.914 -0.082 0.000 2.455 397 V HA 0.266 4.386 4.120 0.000 0.000 0.273 397 V C 0.864 176.899 176.094 -0.098 0.000 1.045 397 V CA 0.179 62.428 62.300 -0.084 0.000 0.976 397 V CB 1.458 33.212 31.823 -0.115 0.000 0.993 397 V HN 0.207 nan 8.190 nan 0.000 0.475 398 T N 4.387 118.882 114.554 -0.098 0.000 2.861 398 T HA 0.785 5.135 4.350 0.000 0.000 0.287 398 T C -0.273 174.286 174.700 -0.234 0.000 1.003 398 T CA -0.305 61.662 62.100 -0.221 0.000 0.977 398 T CB 1.748 70.453 68.868 -0.272 0.000 0.996 398 T HN 0.960 nan 8.240 nan 0.000 0.448 399 A N 2.634 125.219 122.820 -0.391 0.000 2.515 399 A HA 0.890 5.210 4.320 0.000 0.000 0.298 399 A C -1.715 175.561 177.584 -0.513 0.000 1.059 399 A CA -0.731 51.115 52.037 -0.317 0.000 0.698 399 A CB 1.167 19.977 19.000 -0.317 0.000 1.289 399 A HN 0.723 nan 8.150 nan 0.000 0.404 400 F N 0.124 119.946 119.950 -0.214 0.000 2.507 400 F HA 0.398 4.925 4.527 -0.000 0.000 0.325 400 F C 0.514 176.263 175.800 -0.084 0.000 1.116 400 F CA -0.221 57.711 58.000 -0.114 0.000 0.930 400 F CB 1.853 40.850 39.000 -0.005 0.000 1.146 400 F HN 0.876 nan 8.300 nan 0.000 0.447 401 W N 0.548 121.937 121.300 0.148 0.000 2.363 401 W HA -0.123 4.537 4.660 0.000 0.000 0.296 401 W C 1.163 177.762 176.519 0.134 0.000 1.212 401 W CA 0.492 57.899 57.345 0.104 0.000 1.260 401 W CB 0.077 29.573 29.460 0.059 0.000 1.131 401 W HN 0.358 nan 8.180 nan 0.000 0.530 402 E N 1.354 121.808 120.200 0.423 0.000 2.299 402 E HA -0.067 4.283 4.350 0.000 0.000 0.272 402 E C 1.068 177.810 176.600 0.238 0.000 1.043 402 E CA 0.350 56.943 56.400 0.322 0.000 0.895 402 E CB 0.883 30.821 29.700 0.397 0.000 1.011 402 E HN 0.233 nan 8.360 nan 0.000 0.432 403 E N 3.055 123.345 120.200 0.150 0.000 2.085 403 E HA -0.197 4.153 4.350 0.000 0.000 0.194 403 E C 1.511 178.121 176.600 0.016 0.000 0.994 403 E CA 1.373 57.822 56.400 0.081 0.000 0.801 403 E CB -0.187 29.547 29.700 0.057 0.000 0.743 403 E HN 0.808 nan 8.360 nan 0.000 0.453 404 G N -0.020 108.751 108.800 -0.048 0.000 2.421 404 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 404 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 404 G C 1.289 176.043 174.900 -0.244 0.000 1.171 404 G CA 0.626 45.616 45.100 -0.185 0.000 0.775 404 G HN 0.269 nan 8.290 nan 0.000 0.543 405 F N 1.403 121.283 119.950 -0.116 0.000 2.293 405 F HA 0.086 4.613 4.527 -0.000 0.000 0.300 405 F C 2.864 178.351 175.800 -0.521 0.000 1.086 405 F CA 0.553 58.377 58.000 -0.294 0.000 1.375 405 F CB -0.063 38.752 39.000 -0.308 0.000 1.045 405 F HN 0.212 nan 8.300 nan 0.000 0.516 406 G N -0.179 108.534 108.800 -0.145 0.000 2.418 406 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 406 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 406 G C 1.463 176.366 174.900 0.005 0.000 1.158 406 G CA 0.682 45.749 45.100 -0.055 0.000 0.771 406 G HN 0.328 nan 8.290 nan 0.000 0.545 407 E N -0.082 120.109 120.200 -0.016 0.000 2.150 407 E HA 0.005 4.355 4.350 0.000 0.000 0.193 407 E C 2.530 179.121 176.600 -0.014 0.000 0.985 407 E CA 0.285 56.680 56.400 -0.009 0.000 0.814 407 E CB -0.128 29.553 29.700 -0.031 0.000 0.752 407 E HN 0.378 nan 8.360 nan 0.000 0.466 408 L N -0.207 120.993 121.223 -0.039 0.000 2.056 408 L HA -0.150 4.190 4.340 0.000 0.000 0.207 408 L C 2.309 179.185 176.870 0.010 0.000 1.078 408 L CA 0.910 55.736 54.840 -0.024 0.000 0.749 408 L CB -0.267 41.784 42.059 -0.014 0.000 0.901 408 L HN 0.143 nan 8.230 nan 0.000 0.433 409 F N 1.122 120.991 119.950 -0.135 0.000 2.163 409 F HA -0.194 4.333 4.527 0.000 0.000 0.297 409 F C 2.734 178.536 175.800 0.003 0.000 1.094 409 F CA 1.757 59.722 58.000 -0.057 0.000 1.290 409 F CB -0.340 38.640 39.000 -0.034 0.000 1.017 409 F HN 0.109 nan 8.300 nan 0.000 0.483 410 E N 0.847 121.152 120.200 0.174 0.000 2.051 410 E HA -0.223 4.127 4.350 0.000 0.000 0.192 410 E C 2.194 178.791 176.600 -0.004 0.000 0.991 410 E CA 2.259 58.716 56.400 0.096 0.000 0.799 410 E CB -1.375 28.378 29.700 0.088 0.000 0.748 410 E HN 0.495 nan 8.360 nan 0.000 0.449 411 K N 0.342 120.729 120.400 -0.021 0.000 2.026 411 K HA 0.344 4.664 4.320 0.000 0.000 0.208 411 K C 2.724 179.276 176.600 -0.079 0.000 1.048 411 K CA 1.846 58.107 56.287 -0.043 0.000 0.929 411 K CB -1.159 31.319 32.500 -0.037 0.000 0.713 411 K HN 0.864 nan 8.250 nan 0.000 0.439 412 A N 1.054 123.799 122.820 -0.124 0.000 1.978 412 A HA -0.055 4.265 4.320 0.000 0.000 0.220 412 A C 1.480 178.939 177.584 -0.208 0.000 1.170 412 A CA 1.275 53.206 52.037 -0.176 0.000 0.636 412 A CB -0.070 18.784 19.000 -0.243 0.000 0.810 412 A HN 0.465 nan 8.150 nan 0.000 0.448 438 T N 4.128 118.668 114.554 -0.023 0.000 2.806 438 T HA 0.590 4.940 4.350 0.000 0.000 0.290 438 T C -2.635 171.996 174.700 -0.115 0.000 0.966 438 T CA -1.020 61.072 62.100 -0.013 0.000 1.060 438 T CB 2.112 70.951 68.868 -0.048 0.000 0.927 438 T HN 0.193 nan 8.240 nan 0.000 0.485 439 P HA 0.157 nan 4.420 nan 0.000 0.276 439 P C 0.985 178.008 177.300 -0.461 0.000 1.230 439 P CA -0.440 62.051 63.100 -1.016 0.000 0.776 439 P CB 1.245 32.208 31.700 -1.230 0.000 0.888 440 V N 3.919 123.619 119.914 -0.358 0.000 2.626 440 V HA -0.046 4.074 4.120 0.000 0.000 0.252 440 V C 0.712 176.696 176.094 -0.183 0.000 1.067 440 V CA 1.570 63.780 62.300 -0.149 0.000 1.081 440 V CB -0.414 31.410 31.823 0.003 0.000 0.686 440 V HN 0.381 nan 8.190 nan 0.000 0.468 441 L N 0.592 121.639 121.223 -0.293 0.000 2.455 441 L HA 0.521 4.861 4.340 0.000 0.000 0.264 441 L C -1.027 175.668 176.870 -0.292 0.000 0.968 441 L CA -0.638 54.066 54.840 -0.226 0.000 0.827 441 L CB 2.225 44.177 42.059 -0.178 0.000 1.317 441 L HN 0.162 nan 8.230 nan 0.000 0.407 442 K N 0.224 120.503 120.400 -0.201 0.000 2.501 442 K HA 0.513 4.833 4.320 0.000 0.000 0.252 442 K C -0.800 175.742 176.600 -0.096 0.000 0.934 442 K CA -0.861 55.311 56.287 -0.192 0.000 0.797 442 K CB 2.043 34.415 32.500 -0.213 0.000 1.270 442 K HN 0.398 nan 8.250 nan 0.000 0.431 443 D N 1.850 122.206 120.400 -0.073 0.000 2.697 443 D HA -0.142 4.498 4.640 0.000 0.000 0.235 443 D C -0.640 175.634 176.300 -0.043 0.000 1.167 443 D CA 0.516 54.494 54.000 -0.037 0.000 0.656 443 D CB -0.427 40.367 40.800 -0.010 0.000 1.025 443 D HN 0.556 nan 8.370 nan 0.000 0.419 444 I N 1.292 121.827 120.570 -0.058 0.000 2.416 444 I HA 0.252 4.422 4.170 0.000 0.000 0.288 444 I C 0.636 176.691 176.117 -0.105 0.000 1.051 444 I CA 0.030 61.306 61.300 -0.040 0.000 1.375 444 I CB 0.768 38.767 38.000 -0.002 0.000 1.407 444 I HN 0.171 nan 8.210 nan 0.000 0.516 445 N N 7.984 126.614 118.700 -0.117 0.000 2.461 445 N HA 0.556 5.296 4.740 0.000 0.000 0.284 445 N C -1.057 174.182 175.510 -0.453 0.000 1.049 445 N CA -0.280 52.617 53.050 -0.255 0.000 0.889 445 N CB 2.664 41.050 38.487 -0.168 0.000 1.365 445 N HN 0.496 nan 8.380 nan 0.000 0.499 446 F N -0.433 119.149 119.950 -0.614 0.000 2.713 446 F HA 0.614 5.141 4.527 0.000 0.000 0.311 446 F C -1.314 174.223 175.800 -0.438 0.000 1.141 446 F CA -1.087 56.297 58.000 -1.027 0.000 0.939 446 F CB 1.817 40.322 39.000 -0.825 0.000 1.325 446 F HN 0.099 nan 8.300 nan 0.000 0.453 447 K N 2.838 123.246 120.400 0.014 0.000 2.535 447 K HA 0.682 5.002 4.320 0.000 0.000 0.250 447 K C -2.323 174.453 176.600 0.294 0.000 0.948 447 K CA -0.699 55.664 56.287 0.127 0.000 0.796 447 K CB 2.411 34.955 32.500 0.074 0.000 1.216 447 K HN 0.944 nan 8.250 nan 0.000 0.432 448 I N 3.730 124.460 120.570 0.266 0.000 2.436 448 I HA 0.330 4.500 4.170 0.000 0.000 0.289 448 I C -0.385 175.825 176.117 0.155 0.000 1.010 448 I CA -0.489 60.945 61.300 0.223 0.000 1.098 448 I CB 1.260 39.397 38.000 0.227 0.000 1.266 448 I HN 0.686 nan 8.210 nan 0.000 0.434 449 E N 6.349 126.625 120.200 0.126 0.000 2.342 449 E HA 0.274 4.624 4.350 0.000 0.000 0.257 449 E C -0.475 176.182 176.600 0.095 0.000 1.150 449 E CA -0.649 55.809 56.400 0.097 0.000 0.926 449 E CB 0.509 30.256 29.700 0.079 0.000 1.074 449 E HN 0.566 nan 8.360 nan 0.000 0.449 450 R N -0.238 120.311 120.500 0.081 0.000 2.538 450 R HA 0.189 4.529 4.340 0.000 0.000 0.282 450 R C 1.077 177.420 176.300 0.071 0.000 1.009 450 R CA 1.144 57.292 56.100 0.080 0.000 1.063 450 R CB -0.151 30.188 30.300 0.065 0.000 0.945 450 R HN 0.876 nan 8.270 nan 0.000 0.414 451 G N 1.565 110.411 108.800 0.077 0.000 2.162 451 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 451 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 451 G C 0.060 174.993 174.900 0.055 0.000 0.976 451 G CA -0.086 45.050 45.100 0.059 0.000 0.655 451 G HN 0.572 nan 8.290 nan 0.000 0.533 452 Q N -1.021 118.823 119.800 0.073 0.000 2.193 452 Q HA 0.712 5.052 4.340 0.000 0.000 0.246 452 Q C -0.474 175.573 176.000 0.079 0.000 0.959 452 Q CA -0.903 54.944 55.803 0.074 0.000 0.904 452 Q CB 1.921 30.714 28.738 0.091 0.000 1.238 452 Q HN 0.369 nan 8.270 nan 0.000 0.469 453 L N 2.440 123.710 121.223 0.078 0.000 2.305 453 L HA 0.418 4.758 4.340 0.000 0.000 0.284 453 L C -1.674 175.257 176.870 0.102 0.000 1.013 453 L CA -0.596 54.296 54.840 0.087 0.000 0.819 453 L CB 1.222 43.331 42.059 0.083 0.000 1.227 453 L HN 0.460 nan 8.230 nan 0.000 0.417 454 L N 5.616 126.890 121.223 0.086 0.000 2.282 454 L HA 0.859 5.199 4.340 0.000 0.000 0.288 454 L C -0.356 176.558 176.870 0.073 0.000 1.033 454 L CA -0.143 54.733 54.840 0.061 0.000 0.807 454 L CB 1.284 43.319 42.059 -0.041 0.000 1.209 454 L HN 0.783 nan 8.230 nan 0.000 0.423 455 A N 5.283 128.168 122.820 0.109 0.000 2.276 455 A HA 0.726 5.046 4.320 0.000 0.000 0.316 455 A C -1.023 176.626 177.584 0.108 0.000 1.229 455 A CA -0.534 51.584 52.037 0.135 0.000 0.851 455 A CB 0.997 20.108 19.000 0.185 0.000 1.165 455 A HN 0.534 nan 8.150 nan 0.000 0.513 456 V N 2.200 122.169 119.914 0.091 0.000 2.384 456 V HA 0.689 4.809 4.120 0.000 0.000 0.287 456 V C 0.481 176.644 176.094 0.115 0.000 1.020 456 V CA -0.002 62.343 62.300 0.075 0.000 0.850 456 V CB 0.929 32.765 31.823 0.021 0.000 0.987 456 V HN 1.203 nan 8.190 nan 0.000 0.436 457 A N 3.545 126.448 122.820 0.139 0.000 2.387 457 A HA 1.093 5.413 4.320 0.000 0.000 0.303 457 A C 0.090 177.762 177.584 0.146 0.000 1.145 457 A CA -0.218 51.910 52.037 0.152 0.000 0.801 457 A CB 2.098 21.209 19.000 0.185 0.000 1.342 457 A HN 1.755 nan 8.150 nan 0.000 0.440 458 G N -0.772 108.114 108.800 0.144 0.000 2.350 458 G HA2 0.564 4.524 3.960 0.000 0.000 0.305 458 G HA3 0.564 4.524 3.960 0.000 0.000 0.305 458 G C -0.280 174.695 174.900 0.125 0.000 1.479 458 G CA -0.030 45.152 45.100 0.137 0.000 0.949 458 G HN 1.966 nan 8.290 nan 0.000 0.651 459 S N -0.355 115.427 115.700 0.137 0.000 2.560 459 S HA 0.425 4.895 4.470 0.000 0.000 0.276 459 S C 0.776 175.429 174.600 0.089 0.000 1.350 459 S CA 0.728 59.004 58.200 0.126 0.000 1.024 459 S CB 0.544 63.851 63.200 0.178 0.000 0.864 459 S HN 1.312 nan 8.310 nan 0.000 0.536 460 T N 2.107 116.708 114.554 0.079 0.000 2.905 460 T HA 0.428 4.778 4.350 0.000 0.000 0.299 460 T C 1.527 176.253 174.700 0.044 0.000 1.024 460 T CA 0.848 62.983 62.100 0.059 0.000 1.151 460 T CB -0.294 68.606 68.868 0.052 0.000 0.987 460 T HN 1.728 nan 8.240 nan 0.000 0.535 461 G N 2.075 110.900 108.800 0.040 0.000 2.148 461 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 461 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 461 G C 1.055 175.967 174.900 0.019 0.000 0.981 461 G CA 0.247 45.365 45.100 0.031 0.000 0.670 461 G HN 1.101 nan 8.290 nan 0.000 0.528 462 A N -0.409 122.424 122.820 0.022 0.000 2.067 462 A HA 0.475 4.795 4.320 0.000 0.000 0.219 462 A C 2.582 180.178 177.584 0.021 0.000 1.158 462 A CA 2.283 54.323 52.037 0.005 0.000 0.661 462 A CB -0.356 18.668 19.000 0.040 0.000 0.801 462 A HN 2.523 nan 8.150 nan 0.000 0.452 463 G N -1.333 107.498 108.800 0.052 0.000 2.145 463 G HA2 -0.168 3.792 3.960 0.000 0.000 0.145 463 G HA3 -0.168 3.792 3.960 0.000 0.000 0.145 463 G C 0.682 175.627 174.900 0.074 0.000 1.017 463 G CA 0.458 45.600 45.100 0.071 0.000 0.682 463 G HN 0.454 nan 8.290 nan 0.000 0.504 464 K N -0.223 120.224 120.400 0.078 0.000 2.002 464 K HA -0.050 4.270 4.320 0.000 0.000 0.209 464 K C 2.532 179.189 176.600 0.095 0.000 1.048 464 K CA 1.905 58.239 56.287 0.078 0.000 0.930 464 K CB -0.338 32.212 32.500 0.082 0.000 0.714 464 K HN 0.275 nan 8.250 nan 0.000 0.438 465 T N 1.037 115.663 114.554 0.119 0.000 2.788 465 T HA -0.100 4.250 4.350 0.000 0.000 0.268 465 T C 2.107 176.899 174.700 0.153 0.000 1.044 465 T CA 1.442 63.630 62.100 0.148 0.000 1.139 465 T CB -0.184 68.778 68.868 0.156 0.000 0.867 465 T HN 0.134 nan 8.240 nan 0.000 0.454 466 S N 1.264 117.082 115.700 0.197 0.000 2.382 466 S HA -0.034 4.436 4.470 0.000 0.000 0.228 466 S C 1.914 176.544 174.600 0.049 0.000 1.027 466 S CA 0.624 58.971 58.200 0.244 0.000 0.991 466 S CB -0.453 62.930 63.200 0.305 0.000 0.823 466 S HN 0.268 nan 8.310 nan 0.000 0.469 467 L N 1.407 122.652 121.223 0.036 0.000 2.017 467 L HA -0.064 4.276 4.340 0.000 0.000 0.208 467 L C 1.858 178.732 176.870 0.006 0.000 1.073 467 L CA 1.499 56.346 54.840 0.013 0.000 0.745 467 L CB -0.607 41.471 42.059 0.033 0.000 0.894 467 L HN 0.172 nan 8.230 nan 0.000 0.432 468 L N -1.067 120.165 121.223 0.015 0.000 2.012 468 L HA -0.232 4.108 4.340 0.000 0.000 0.210 468 L C 2.488 179.292 176.870 -0.110 0.000 1.073 468 L CA 1.742 56.568 54.840 -0.024 0.000 0.748 468 L CB -1.173 40.907 42.059 0.035 0.000 0.891 468 L HN 0.297 nan 8.230 nan 0.000 0.431 469 M N -1.763 117.788 119.600 -0.081 0.000 2.149 469 M HA -0.241 4.239 4.480 0.000 0.000 0.261 469 M C 2.356 178.602 176.300 -0.090 0.000 1.064 469 M CA 1.649 56.906 55.300 -0.073 0.000 1.102 469 M CB -1.035 31.652 32.600 0.145 0.000 1.369 469 M HN 0.322 nan 8.290 nan 0.000 0.408 470 M N 0.062 119.595 119.600 -0.112 0.000 2.117 470 M HA -0.177 4.303 4.480 0.000 0.000 0.262 470 M C 1.965 178.216 176.300 -0.080 0.000 1.065 470 M CA 1.598 56.819 55.300 -0.132 0.000 1.114 470 M CB -0.120 32.392 32.600 -0.146 0.000 1.361 470 M HN 0.118 nan 8.290 nan 0.000 0.408 471 I N -0.194 120.339 120.570 -0.063 0.000 2.361 471 I HA -0.293 3.877 4.170 0.000 0.000 0.251 471 I C 1.816 177.893 176.117 -0.066 0.000 1.133 471 I CA 1.194 62.456 61.300 -0.063 0.000 1.413 471 I CB -0.268 37.683 38.000 -0.082 0.000 1.073 471 I HN 0.386 nan 8.210 nan 0.000 0.424 472 M N 0.087 119.632 119.600 -0.092 0.000 2.563 472 M HA 0.200 4.680 4.480 0.000 0.000 0.231 472 M C 1.399 177.669 176.300 -0.050 0.000 1.136 472 M CA 0.554 55.803 55.300 -0.086 0.000 1.026 472 M CB 0.226 32.723 32.600 -0.172 0.000 1.597 472 M HN 0.398 nan 8.290 nan 0.000 0.495 473 G N 0.672 109.447 108.800 -0.043 0.000 2.155 473 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 473 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 473 G C 0.645 175.529 174.900 -0.027 0.000 0.983 473 G CA 0.669 45.750 45.100 -0.031 0.000 0.676 473 G HN 0.426 nan 8.290 nan 0.000 0.528 474 E N -1.272 118.913 120.200 -0.026 0.000 2.216 474 E HA 0.294 4.644 4.350 0.000 0.000 0.192 474 E C 0.977 177.585 176.600 0.014 0.000 0.988 474 E CA 0.750 57.173 56.400 0.038 0.000 0.834 474 E CB 0.142 29.899 29.700 0.095 0.000 0.772 474 E HN 0.679 nan 8.360 nan 0.000 0.479 475 L N 0.386 121.516 121.223 -0.155 0.000 2.410 475 L HA 0.419 4.759 4.340 0.000 0.000 0.270 475 L C -1.239 175.492 176.870 -0.232 0.000 0.983 475 L CA -0.499 54.119 54.840 -0.369 0.000 0.822 475 L CB 2.025 43.550 42.059 -0.889 0.000 1.285 475 L HN -0.223 nan 8.230 nan 0.000 0.409 476 E N 5.581 125.679 120.200 -0.170 0.000 2.202 476 E HA 0.525 4.875 4.350 0.000 0.000 0.272 476 E C -2.391 174.154 176.600 -0.091 0.000 0.951 476 E CA -1.859 54.482 56.400 -0.099 0.000 0.813 476 E CB 1.226 30.899 29.700 -0.046 0.000 1.151 476 E HN 0.479 nan 8.360 nan 0.000 0.398 477 P HA 0.079 nan 4.420 nan 0.000 0.275 477 P C -0.297 177.021 177.300 0.030 0.000 1.228 477 P CA -0.080 62.996 63.100 -0.041 0.000 0.786 477 P CB 1.450 33.124 31.700 -0.043 0.000 0.927 478 S N 0.340 116.098 115.700 0.095 0.000 2.441 478 S HA 0.004 4.474 4.470 0.000 0.000 0.224 478 S C 0.681 175.415 174.600 0.222 0.000 1.043 478 S CA 0.472 58.794 58.200 0.202 0.000 0.948 478 S CB -0.059 63.365 63.200 0.373 0.000 0.810 478 S HN 0.754 nan 8.310 nan 0.000 0.504 479 E N -0.700 119.628 120.200 0.213 0.000 2.408 479 E HA 0.607 4.957 4.350 0.000 0.000 0.275 479 E C -0.139 176.506 176.600 0.074 0.000 0.935 479 E CA -0.770 55.728 56.400 0.164 0.000 0.775 479 E CB 1.568 31.423 29.700 0.258 0.000 1.277 479 E HN 0.197 nan 8.360 nan 0.000 0.455 480 G N 1.184 110.006 108.800 0.036 0.000 2.710 480 G HA2 -0.084 3.876 3.960 0.000 0.000 0.668 480 G HA3 -0.084 3.876 3.960 0.000 0.000 0.668 480 G C -1.267 173.613 174.900 -0.034 0.000 1.320 480 G CA -0.455 44.638 45.100 -0.011 0.000 0.860 480 G HN 0.567 nan 8.290 nan 0.000 0.538 481 K N -0.544 119.817 120.400 -0.066 0.000 2.378 481 K HA 0.651 4.971 4.320 0.000 0.000 0.252 481 K C -0.508 176.025 176.600 -0.111 0.000 0.931 481 K CA -0.768 55.475 56.287 -0.073 0.000 0.794 481 K CB 2.231 34.692 32.500 -0.066 0.000 1.181 481 K HN 0.465 nan 8.250 nan 0.000 0.425 482 I N 2.489 123.004 120.570 -0.092 0.000 2.362 482 I HA 0.265 4.435 4.170 0.000 0.000 0.289 482 I C -0.460 175.621 176.117 -0.059 0.000 0.994 482 I CA -0.864 60.374 61.300 -0.103 0.000 1.158 482 I CB 1.321 39.276 38.000 -0.074 0.000 1.315 482 I HN 0.253 nan 8.210 nan 0.000 0.451 483 K N 5.694 126.055 120.400 -0.064 0.000 2.367 483 K HA 0.509 4.829 4.320 0.000 0.000 0.263 483 K C -1.306 175.331 176.600 0.061 0.000 1.000 483 K CA -0.451 55.825 56.287 -0.019 0.000 0.891 483 K CB 0.503 32.979 32.500 -0.040 0.000 1.117 483 K HN 0.653 nan 8.250 nan 0.000 0.443 484 H N 0.270 119.318 119.070 -0.036 0.000 3.085 484 H HA 0.548 5.104 4.556 0.000 0.000 0.356 484 H C -1.946 173.374 175.328 -0.014 0.000 1.178 484 H CA -0.442 55.597 56.048 -0.015 0.000 1.214 484 H CB 1.582 31.343 29.762 -0.001 0.000 1.881 484 H HN 0.395 nan 8.280 nan 0.000 0.538 485 S N 3.474 118.742 115.700 -0.720 0.000 2.733 485 S HA 0.770 5.240 4.470 0.000 0.000 0.294 485 S C -0.748 173.455 174.600 -0.662 0.000 1.149 485 S CA 0.333 58.181 58.200 -0.587 0.000 1.034 485 S CB 0.512 63.566 63.200 -0.244 0.000 1.015 485 S HN 1.374 nan 8.310 nan 0.000 0.486 486 G N 3.023 111.503 108.800 -0.533 0.000 2.336 486 G HA2 0.273 4.233 3.960 0.000 0.000 0.300 486 G HA3 0.273 4.233 3.960 0.000 0.000 0.300 486 G C -1.686 173.211 174.900 -0.005 0.000 1.375 486 G CA -1.079 43.909 45.100 -0.187 0.000 0.885 486 G HN 0.760 nan 8.290 nan 0.000 0.599 487 R N -0.283 120.224 120.500 0.012 0.000 2.390 487 R HA 0.615 4.955 4.340 0.000 0.000 0.291 487 R C -0.328 175.971 176.300 -0.001 0.000 1.070 487 R CA -0.449 55.657 56.100 0.010 0.000 1.014 487 R CB 0.389 30.678 30.300 -0.018 0.000 1.007 487 R HN 0.394 nan 8.270 nan 0.000 0.466 488 I N 2.243 122.815 120.570 0.004 0.000 2.377 488 I HA 0.147 4.317 4.170 0.000 0.000 0.293 488 I C -0.046 176.034 176.117 -0.062 0.000 0.987 488 I CA -0.241 61.035 61.300 -0.040 0.000 1.185 488 I CB 2.017 40.015 38.000 -0.003 0.000 1.341 488 I HN 0.494 nan 8.210 nan 0.000 0.455 489 S N 6.488 122.097 115.700 -0.151 0.000 2.456 489 S HA 0.525 4.995 4.470 0.000 0.000 0.316 489 S C -0.984 173.697 174.600 0.135 0.000 1.089 489 S CA -0.439 57.736 58.200 -0.042 0.000 1.101 489 S CB 0.432 63.527 63.200 -0.176 0.000 0.995 489 S HN 0.354 nan 8.310 nan 0.000 0.468 490 F N 5.410 125.369 119.950 0.016 0.000 2.444 490 F HA 0.621 5.148 4.527 -0.000 0.000 0.342 490 F C -0.509 175.323 175.800 0.054 0.000 1.121 490 F CA -1.372 56.646 58.000 0.030 0.000 0.997 490 F CB 1.103 40.111 39.000 0.015 0.000 1.130 490 F HN 0.607 nan 8.300 nan 0.000 0.454 491 C N 7.312 126.318 119.300 -0.490 0.000 2.294 491 C HA 0.659 5.119 4.460 0.000 0.000 0.319 491 C C -0.087 174.405 174.990 -0.830 0.000 1.164 491 C CA -0.409 58.304 59.018 -0.507 0.000 1.497 491 C CB -1.387 26.223 27.740 -0.218 0.000 2.061 491 C HN 0.921 nan 8.230 nan 0.000 0.438 492 S N 4.432 119.574 115.700 -0.929 0.000 2.593 492 S HA 0.149 4.619 4.470 0.000 0.000 0.269 492 S C 1.014 175.459 174.600 -0.258 0.000 1.334 492 S CA -0.445 57.365 58.200 -0.649 0.000 1.015 492 S CB 0.781 63.777 63.200 -0.340 0.000 0.912 492 S HN 0.877 nan 8.310 nan 0.000 0.541 493 Q N 0.354 120.083 119.800 -0.118 0.000 2.488 493 Q HA 0.009 4.349 4.340 0.000 0.000 0.211 493 Q C -0.529 175.452 176.000 -0.032 0.000 0.967 493 Q CA 0.834 56.595 55.803 -0.071 0.000 0.926 493 Q CB -0.778 27.946 28.738 -0.024 0.000 0.992 493 Q HN 0.717 nan 8.270 nan 0.000 0.506 494 N N 1.593 120.292 118.700 -0.001 0.000 2.524 494 N HA 0.169 4.909 4.740 0.000 0.000 0.261 494 N C -1.286 174.278 175.510 0.091 0.000 0.998 494 N CA -0.377 52.714 53.050 0.068 0.000 0.915 494 N CB 1.685 40.223 38.487 0.085 0.000 1.187 494 N HN 0.188 nan 8.380 nan 0.000 0.507 495 S N 1.056 116.827 115.700 0.119 0.000 2.568 495 S HA 0.163 4.633 4.470 0.000 0.000 0.282 495 S C -0.539 174.188 174.600 0.213 0.000 1.338 495 S CA -0.524 57.756 58.200 0.133 0.000 1.045 495 S CB 0.738 64.007 63.200 0.114 0.000 0.873 495 S HN 0.662 nan 8.310 nan 0.000 0.516 496 W N 2.618 123.921 121.300 0.006 0.000 2.915 496 W HA 0.674 5.334 4.660 -0.000 0.000 0.337 496 W C -2.080 174.444 176.519 0.007 0.000 1.102 496 W CA -1.184 56.166 57.345 0.009 0.000 1.224 496 W CB 1.159 30.625 29.460 0.010 0.000 1.416 496 W HN 0.520 nan 8.180 nan 0.000 0.503 497 I N 7.178 127.208 120.570 -0.900 0.000 2.447 497 I HA 0.262 4.432 4.170 0.000 0.000 0.287 497 I C 0.016 175.395 176.117 -1.230 0.000 1.023 497 I CA -1.165 59.580 61.300 -0.926 0.000 1.083 497 I CB 1.491 39.249 38.000 -0.404 0.000 1.245 497 I HN 0.615 nan 8.210 nan 0.000 0.434 498 M N 8.223 127.036 119.600 -1.312 0.000 2.228 498 M HA 0.309 4.789 4.480 0.000 0.000 0.351 498 M C -2.181 173.928 176.300 -0.319 0.000 1.233 498 M CA -1.025 53.867 55.300 -0.681 0.000 1.129 498 M CB 1.000 33.327 32.600 -0.455 0.000 1.604 498 M HN 0.151 nan 8.290 nan 0.000 0.457 499 P HA 0.222 nan 4.420 nan 0.000 0.263 499 P C -0.569 176.677 177.300 -0.089 0.000 1.276 499 P CA 0.248 63.287 63.100 -0.101 0.000 0.986 499 P CB -0.075 31.601 31.700 -0.040 0.000 1.105 500 G N 1.512 110.242 108.800 -0.117 0.000 2.321 500 G HA2 0.396 4.356 3.960 0.000 0.000 0.296 500 G HA3 0.396 4.356 3.960 0.000 0.000 0.296 500 G C -0.674 174.153 174.900 -0.122 0.000 1.287 500 G CA -0.434 44.606 45.100 -0.101 0.000 0.846 500 G HN 0.419 nan 8.290 nan 0.000 0.508 501 T N -1.303 113.186 114.554 -0.108 0.000 2.766 501 T HA 0.419 4.769 4.350 0.000 0.000 0.295 501 T C 1.698 176.333 174.700 -0.108 0.000 1.024 501 T CA -0.010 62.021 62.100 -0.114 0.000 1.018 501 T CB 0.751 69.559 68.868 -0.100 0.000 1.002 501 T HN 0.455 nan 8.240 nan 0.000 0.532 502 I N 0.509 121.023 120.570 -0.094 0.000 2.226 502 I HA -0.113 4.057 4.170 0.000 0.000 0.245 502 I C 2.868 178.987 176.117 0.004 0.000 1.100 502 I CA 1.519 62.788 61.300 -0.051 0.000 1.374 502 I CB -0.443 37.545 38.000 -0.020 0.000 1.057 502 I HN 0.821 nan 8.210 nan 0.000 0.413 503 K N 1.280 121.687 120.400 0.012 0.000 2.009 503 K HA -0.247 4.073 4.320 0.000 0.000 0.210 503 K C 1.974 178.525 176.600 -0.081 0.000 1.049 503 K CA 1.943 58.219 56.287 -0.018 0.000 0.929 503 K CB -0.045 32.350 32.500 -0.174 0.000 0.714 503 K HN 0.301 nan 8.250 nan 0.000 0.440 504 E N 0.170 120.315 120.200 -0.093 0.000 2.110 504 E HA -0.162 4.188 4.350 0.000 0.000 0.193 504 E C 1.918 178.484 176.600 -0.057 0.000 0.988 504 E CA 0.896 57.250 56.400 -0.077 0.000 0.804 504 E CB -0.071 29.588 29.700 -0.069 0.000 0.745 504 E HN 0.340 nan 8.360 nan 0.000 0.458 505 N N 0.455 119.110 118.700 -0.075 0.000 2.205 505 N HA -0.141 4.599 4.740 0.000 0.000 0.186 505 N C 1.755 177.244 175.510 -0.034 0.000 1.015 505 N CA 1.045 54.040 53.050 -0.092 0.000 0.862 505 N CB 0.071 38.468 38.487 -0.148 0.000 0.986 505 N HN 0.221 nan 8.380 nan 0.000 0.429 506 I N 0.657 121.210 120.570 -0.028 0.000 2.628 506 I HA 0.018 4.188 4.170 0.000 0.000 0.255 506 I C 1.419 177.433 176.117 -0.172 0.000 1.119 506 I CA 0.167 61.447 61.300 -0.032 0.000 1.448 506 I CB 0.088 38.105 38.000 0.029 0.000 1.133 506 I HN 0.014 nan 8.210 nan 0.000 0.438 510 V N 0.545 120.511 119.914 0.086 0.000 3.480 510 V HA 0.462 4.582 4.120 0.000 0.000 0.263 510 V C 0.806 176.969 176.094 0.115 0.000 1.442 510 V CA 1.448 63.792 62.300 0.073 0.000 1.053 510 V CB 0.867 32.727 31.823 0.062 0.000 0.846 510 V HN 0.735 nan 8.190 nan 0.000 0.440 511 S N 0.871 116.672 115.700 0.168 0.000 2.422 511 S HA 0.334 4.804 4.470 0.000 0.000 0.283 511 S C -0.870 173.921 174.600 0.318 0.000 1.163 511 S CA -0.189 58.139 58.200 0.212 0.000 1.054 511 S CB 0.047 63.367 63.200 0.199 0.000 0.967 511 S HN 0.446 nan 8.310 nan 0.000 0.499 512 Y N 4.255 124.630 120.300 0.126 0.000 2.330 512 Y HA 0.544 5.094 4.550 0.000 0.000 0.336 512 Y C -0.356 175.649 175.900 0.174 0.000 1.036 512 Y CA -0.845 57.329 58.100 0.124 0.000 1.125 512 Y CB 1.286 39.744 38.460 -0.004 0.000 1.194 512 Y HN 0.638 nan 8.280 nan 0.000 0.469 513 D N 4.970 125.119 120.400 -0.417 0.000 2.386 513 D HA 0.093 4.733 4.640 0.000 0.000 0.247 513 D C 0.450 176.469 176.300 -0.469 0.000 1.336 513 D CA -0.254 53.561 54.000 -0.309 0.000 0.976 513 D CB 0.961 41.712 40.800 -0.081 0.000 1.257 513 D HN 0.855 nan 8.370 nan 0.000 0.570 514 E N 2.521 122.390 120.200 -0.550 0.000 2.070 514 E HA -0.317 4.033 4.350 0.000 0.000 0.197 514 E C 1.452 178.103 176.600 0.085 0.000 1.004 514 E CA 1.216 57.483 56.400 -0.222 0.000 0.805 514 E CB -0.421 29.334 29.700 0.093 0.000 0.744 514 E HN 0.520 nan 8.360 nan 0.000 0.451 515 Y N 1.638 121.926 120.300 -0.020 0.000 2.200 515 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 515 Y C 2.540 178.452 175.900 0.020 0.000 1.137 515 Y CA 1.889 59.995 58.100 0.011 0.000 1.163 515 Y CB -0.192 38.265 38.460 -0.005 0.000 0.988 515 Y HN -0.037 nan 8.280 nan 0.000 0.518 516 R N -1.147 119.285 120.500 -0.113 0.000 2.081 516 R HA -0.242 4.098 4.340 0.000 0.000 0.235 516 R C 2.239 178.564 176.300 0.042 0.000 1.131 516 R CA 1.775 57.773 56.100 -0.171 0.000 0.960 516 R CB -0.921 29.263 30.300 -0.193 0.000 0.856 516 R HN 0.493 nan 8.270 nan 0.000 0.436 517 Y N 1.314 121.672 120.300 0.098 0.000 2.128 517 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 517 Y C 2.148 178.073 175.900 0.042 0.000 1.154 517 Y CA 1.714 59.900 58.100 0.144 0.000 1.149 517 Y CB -0.025 38.461 38.460 0.044 0.000 0.976 517 Y HN -0.016 nan 8.280 nan 0.000 0.505 518 R N -0.139 120.340 120.500 -0.034 0.000 2.092 518 R HA -0.085 4.255 4.340 0.000 0.000 0.231 518 R C 2.401 178.602 176.300 -0.165 0.000 1.119 518 R CA 1.247 57.278 56.100 -0.115 0.000 0.970 518 R CB -1.155 29.163 30.300 0.031 0.000 0.864 518 R HN 0.333 nan 8.270 nan 0.000 0.440 519 S N 0.858 116.432 115.700 -0.211 0.000 2.359 519 S HA -0.107 4.363 4.470 0.000 0.000 0.224 519 S C 2.212 176.710 174.600 -0.170 0.000 1.035 519 S CA 1.497 59.557 58.200 -0.234 0.000 1.018 519 S CB -0.307 62.662 63.200 -0.385 0.000 0.876 519 S HN 0.049 nan 8.310 nan 0.000 0.448 520 V N 3.075 122.901 119.914 -0.147 0.000 2.307 520 V HA -0.154 3.966 4.120 0.000 0.000 0.245 520 V C 2.214 178.227 176.094 -0.135 0.000 1.045 520 V CA 1.784 64.025 62.300 -0.099 0.000 1.024 520 V CB -0.857 30.978 31.823 0.019 0.000 0.651 520 V HN 0.645 nan 8.190 nan 0.000 0.449 521 I N -1.091 119.335 120.570 -0.240 0.000 2.394 521 I HA -0.187 3.983 4.170 0.000 0.000 0.251 521 I C 2.405 178.442 176.117 -0.133 0.000 1.136 521 I CA 1.983 63.146 61.300 -0.228 0.000 1.425 521 I CB -0.576 37.194 38.000 -0.383 0.000 1.079 521 I HN 0.208 nan 8.210 nan 0.000 0.425 522 K N 1.995 122.321 120.400 -0.123 0.000 2.025 522 K HA -0.102 4.218 4.320 0.000 0.000 0.207 522 K C 2.262 178.824 176.600 -0.063 0.000 1.049 522 K CA 1.556 57.796 56.287 -0.078 0.000 0.933 522 K CB -0.227 32.230 32.500 -0.072 0.000 0.714 522 K HN 0.433 nan 8.250 nan 0.000 0.438 523 A N 0.230 123.006 122.820 -0.074 0.000 2.067 523 A HA -0.104 4.216 4.320 0.000 0.000 0.219 523 A C 1.869 179.434 177.584 -0.032 0.000 1.158 523 A CA 1.308 53.309 52.037 -0.060 0.000 0.661 523 A CB -0.423 18.530 19.000 -0.078 0.000 0.801 523 A HN 0.533 nan 8.150 nan 0.000 0.452 524 C N -0.653 118.630 119.300 -0.029 0.000 2.780 524 C HA 0.322 4.782 4.460 0.000 0.000 0.287 524 C C 0.687 175.680 174.990 0.004 0.000 1.288 524 C CA -0.092 58.929 59.018 0.005 0.000 1.713 524 C CB -1.512 26.231 27.740 0.005 0.000 1.955 524 C HN 0.717 nan 8.230 nan 0.000 0.613 525 Q N -0.515 119.277 119.800 -0.013 0.000 2.481 525 Q HA -0.226 4.114 4.340 0.000 0.000 0.272 525 Q C 0.571 176.569 176.000 -0.004 0.000 1.157 525 Q CA 0.515 56.313 55.803 -0.008 0.000 0.935 525 Q CB -1.654 27.087 28.738 0.005 0.000 1.338 525 Q HN 0.676 nan 8.270 nan 0.000 0.494 526 L N -0.850 120.361 121.223 -0.019 0.000 2.607 526 L HA 0.029 4.369 4.340 0.000 0.000 0.228 526 L C 2.012 178.879 176.870 -0.005 0.000 1.123 526 L CA 0.204 55.038 54.840 -0.009 0.000 0.890 526 L CB 0.063 42.106 42.059 -0.027 0.000 1.103 526 L HN 0.220 nan 8.230 nan 0.000 0.468 527 E N 0.582 120.772 120.200 -0.018 0.000 2.051 527 E HA -0.236 4.114 4.350 0.000 0.000 0.192 527 E C 2.001 178.608 176.600 0.011 0.000 0.991 527 E CA 1.558 57.954 56.400 -0.006 0.000 0.799 527 E CB 0.055 29.746 29.700 -0.014 0.000 0.748 527 E HN 0.482 nan 8.360 nan 0.000 0.449 528 E N 1.191 121.393 120.200 0.004 0.000 2.118 528 E HA -0.242 4.108 4.350 0.000 0.000 0.195 528 E C 1.182 177.783 176.600 0.003 0.000 0.992 528 E CA 1.625 58.024 56.400 -0.001 0.000 0.804 528 E CB -0.392 29.303 29.700 -0.007 0.000 0.741 528 E HN 0.333 nan 8.360 nan 0.000 0.458 529 D N 1.204 121.621 120.400 0.028 0.000 2.117 529 D HA -0.029 4.611 4.640 0.000 0.000 0.198 529 D C 2.159 178.544 176.300 0.141 0.000 0.982 529 D CA 1.130 55.170 54.000 0.068 0.000 0.828 529 D CB -0.142 40.710 40.800 0.087 0.000 0.967 529 D HN 0.188 nan 8.370 nan 0.000 0.464 530 I N 0.788 121.435 120.570 0.127 0.000 2.315 530 I HA -0.226 3.944 4.170 0.000 0.000 0.248 530 I C 2.205 178.417 176.117 0.159 0.000 1.117 530 I CA 1.018 62.424 61.300 0.175 0.000 1.404 530 I CB -0.290 37.779 38.000 0.114 0.000 1.071 530 I HN 0.046 nan 8.210 nan 0.000 0.419 531 S N 0.456 116.198 115.700 0.070 0.000 2.507 531 S HA -0.127 4.343 4.470 0.000 0.000 0.235 531 S C 1.761 176.341 174.600 -0.033 0.000 0.988 531 S CA 0.671 58.888 58.200 0.029 0.000 0.944 531 S CB -0.403 62.802 63.200 0.007 0.000 0.762 531 S HN 0.406 nan 8.310 nan 0.000 0.526 532 K N -0.079 120.249 120.400 -0.120 0.000 2.365 532 K HA 0.171 4.491 4.320 0.000 0.000 0.199 532 K C -0.517 175.769 176.600 -0.524 0.000 1.045 532 K CA 0.527 56.585 56.287 -0.383 0.000 0.962 532 K CB -0.036 32.091 32.500 -0.622 0.000 0.759 532 K HN 0.417 nan 8.250 nan 0.000 0.469 533 F N -1.090 118.859 119.950 -0.001 0.000 2.507 533 F HA 0.329 4.856 4.527 -0.000 0.000 0.327 533 F C 1.139 176.939 175.800 -0.001 0.000 1.068 533 F CA -0.981 57.017 58.000 -0.003 0.000 0.965 533 F CB 1.304 40.300 39.000 -0.005 0.000 1.192 533 F HN -0.229 nan 8.300 nan 0.000 0.476 534 A N 0.756 123.689 122.820 0.189 0.000 1.898 534 A HA -0.085 4.235 4.320 0.000 0.000 0.216 534 A C 1.827 179.466 177.584 0.091 0.000 1.181 534 A CA 1.382 53.480 52.037 0.102 0.000 0.620 534 A CB -0.405 18.639 19.000 0.073 0.000 0.819 534 A HN 0.742 nan 8.150 nan 0.000 0.442 535 E N -0.242 120.017 120.200 0.099 0.000 2.427 535 E HA -0.054 4.296 4.350 0.000 0.000 0.196 535 E C 0.276 176.909 176.600 0.055 0.000 1.028 535 E CA 0.505 56.933 56.400 0.048 0.000 0.864 535 E CB -0.051 29.651 29.700 0.004 0.000 0.813 535 E HN 0.426 nan 8.360 nan 0.000 0.514 536 K N 0.302 120.771 120.400 0.116 0.000 1.957 536 K HA -0.228 4.092 4.320 0.000 0.000 0.155 536 K C 0.846 177.499 176.600 0.089 0.000 1.342 536 K CA 2.137 58.498 56.287 0.124 0.000 0.382 536 K CB -1.726 30.828 32.500 0.090 0.000 0.664 536 K HN 0.249 nan 8.250 nan 0.000 0.799 537 D N 1.282 121.728 120.400 0.077 0.000 2.363 537 D HA 0.010 4.650 4.640 0.000 0.000 0.226 537 D C 0.899 177.189 176.300 -0.016 0.000 1.020 537 D CA 0.602 54.637 54.000 0.059 0.000 0.892 537 D CB -0.373 40.521 40.800 0.157 0.000 0.900 537 D HN 0.302 nan 8.370 nan 0.000 0.531 538 N N -0.085 118.596 118.700 -0.033 0.000 2.398 538 N HA 0.101 4.841 4.740 0.000 0.000 0.188 538 N C -0.061 175.392 175.510 -0.094 0.000 1.122 538 N CA -0.274 52.737 53.050 -0.065 0.000 0.866 538 N CB -0.004 38.451 38.487 -0.053 0.000 0.970 538 N HN 0.255 nan 8.380 nan 0.000 0.462 539 I N 1.169 121.660 120.570 -0.133 0.000 2.683 539 I HA -0.052 4.118 4.170 0.000 0.000 0.286 539 I C -0.291 175.685 176.117 -0.236 0.000 1.175 539 I CA -0.017 61.136 61.300 -0.245 0.000 1.429 539 I CB 0.528 38.208 38.000 -0.533 0.000 1.371 539 I HN -0.231 nan 8.210 nan 0.000 0.569 540 V N 8.747 128.538 119.914 -0.204 0.000 2.432 540 V HA 0.236 4.356 4.120 0.000 0.000 0.271 540 V C 0.520 176.504 176.094 -0.184 0.000 1.046 540 V CA -0.452 61.750 62.300 -0.162 0.000 0.945 540 V CB 0.508 32.263 31.823 -0.113 0.000 0.992 540 V HN 0.557 nan 8.190 nan 0.000 0.471 541 L N 4.120 125.238 121.223 -0.175 0.000 2.416 541 L HA 0.936 5.276 4.340 0.000 0.000 0.263 541 L C 0.949 177.735 176.870 -0.138 0.000 1.065 541 L CA -0.017 54.721 54.840 -0.171 0.000 0.798 541 L CB 0.879 42.827 42.059 -0.185 0.000 1.267 541 L HN 0.877 nan 8.230 nan 0.000 0.467 546 I N 1.283 121.795 120.570 -0.097 0.000 2.556 546 I HA 0.290 4.460 4.170 0.000 0.000 0.284 546 I C 0.967 177.043 176.117 -0.068 0.000 1.114 546 I CA 0.256 61.502 61.300 -0.091 0.000 1.418 546 I CB 1.027 38.899 38.000 -0.213 0.000 1.394 546 I HN 0.409 nan 8.210 nan 0.000 0.552 547 T N 7.553 122.093 114.554 -0.023 0.000 2.829 547 T HA 0.670 5.020 4.350 0.000 0.000 0.282 547 T C -0.378 174.323 174.700 0.002 0.000 0.990 547 T CA -0.456 61.631 62.100 -0.020 0.000 1.028 547 T CB 0.522 69.381 68.868 -0.015 0.000 0.951 547 T HN 0.345 nan 8.240 nan 0.000 0.460 548 L N 3.540 124.755 121.223 -0.015 0.000 2.333 548 L HA 0.585 4.925 4.340 0.000 0.000 0.269 548 L C 0.780 177.643 176.870 -0.012 0.000 1.010 548 L CA -1.101 53.740 54.840 0.003 0.000 0.818 548 L CB 2.150 44.205 42.059 -0.008 0.000 1.306 548 L HN 0.765 nan 8.230 nan 0.000 0.430 549 S N 0.199 115.899 115.700 0.001 0.000 2.600 549 S HA 0.193 4.663 4.470 0.000 0.000 0.265 549 S C 1.236 175.820 174.600 -0.026 0.000 1.325 549 S CA -0.101 58.088 58.200 -0.019 0.000 1.002 549 S CB 1.210 64.412 63.200 0.003 0.000 0.921 549 S HN 0.803 nan 8.310 nan 0.000 0.554 550 G N 1.030 109.780 108.800 -0.084 0.000 2.491 550 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 550 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 550 G C 1.416 176.408 174.900 0.154 0.000 1.180 550 G CA 0.731 45.778 45.100 -0.088 0.000 0.774 550 G HN 1.069 nan 8.290 nan 0.000 0.562 551 G N -0.038 108.857 108.800 0.157 0.000 2.442 551 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 551 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 551 G C 1.833 176.798 174.900 0.108 0.000 1.141 551 G CA 1.161 46.356 45.100 0.158 0.000 0.763 551 G HN 0.528 nan 8.290 nan 0.000 0.554 552 Q N -0.368 119.477 119.800 0.074 0.000 2.079 552 Q HA 0.023 4.363 4.340 0.000 0.000 0.200 552 Q C 2.824 178.850 176.000 0.043 0.000 0.974 552 Q CA 0.783 56.620 55.803 0.056 0.000 0.840 552 Q CB -0.083 28.684 28.738 0.049 0.000 0.898 552 Q HN 0.386 nan 8.270 nan 0.000 0.430 553 R N 0.208 120.733 120.500 0.041 0.000 2.081 553 R HA -0.095 4.245 4.340 0.000 0.000 0.235 553 R C 2.291 178.623 176.300 0.054 0.000 1.131 553 R CA 1.150 57.266 56.100 0.027 0.000 0.960 553 R CB -0.344 29.970 30.300 0.023 0.000 0.856 553 R HN 0.201 nan 8.270 nan 0.000 0.436 554 A N 1.161 124.041 122.820 0.100 0.000 1.883 554 A HA -0.185 4.135 4.320 0.000 0.000 0.217 554 A C 2.069 179.685 177.584 0.054 0.000 1.186 554 A CA 1.345 53.435 52.037 0.088 0.000 0.624 554 A CB -0.365 18.712 19.000 0.129 0.000 0.822 554 A HN 0.220 nan 8.150 nan 0.000 0.444 555 R N -0.836 119.705 120.500 0.068 0.000 2.115 555 R HA 0.062 4.402 4.340 0.000 0.000 0.226 555 R C 1.935 178.255 176.300 0.032 0.000 1.100 555 R CA 1.271 57.407 56.100 0.060 0.000 0.980 555 R CB -0.369 29.971 30.300 0.067 0.000 0.875 555 R HN 0.583 nan 8.270 nan 0.000 0.445 556 I N 0.070 120.652 120.570 0.020 0.000 2.252 556 I HA -0.227 3.943 4.170 0.000 0.000 0.245 556 I C 2.093 178.216 176.117 0.010 0.000 1.102 556 I CA 1.091 62.392 61.300 0.002 0.000 1.385 556 I CB -0.134 37.850 38.000 -0.027 0.000 1.064 556 I HN 0.052 nan 8.210 nan 0.000 0.414 557 S N 0.857 116.567 115.700 0.017 0.000 2.356 557 S HA -0.172 4.298 4.470 0.000 0.000 0.223 557 S C 1.923 176.539 174.600 0.025 0.000 1.032 557 S CA 1.288 59.510 58.200 0.036 0.000 1.005 557 S CB -0.394 62.830 63.200 0.039 0.000 0.867 557 S HN 0.303 nan 8.310 nan 0.000 0.449 558 L N 1.984 123.206 121.223 -0.001 0.000 2.017 558 L HA -0.013 4.327 4.340 0.000 0.000 0.208 558 L C 2.350 179.238 176.870 0.029 0.000 1.073 558 L CA 1.958 56.790 54.840 -0.014 0.000 0.745 558 L CB -1.037 41.001 42.059 -0.035 0.000 0.894 558 L HN 0.244 nan 8.230 nan 0.000 0.432 559 A N -0.370 122.471 122.820 0.036 0.000 1.940 559 A HA -0.265 4.055 4.320 0.000 0.000 0.219 559 A C 2.547 180.197 177.584 0.111 0.000 1.176 559 A CA 1.880 53.948 52.037 0.051 0.000 0.631 559 A CB -0.705 18.304 19.000 0.014 0.000 0.814 559 A HN 0.543 nan 8.150 nan 0.000 0.446 560 R N -0.359 120.202 120.500 0.101 0.000 2.070 560 R HA -0.113 4.227 4.340 0.000 0.000 0.233 560 R C 2.330 178.752 176.300 0.204 0.000 1.137 560 R CA 1.559 57.747 56.100 0.146 0.000 0.945 560 R CB -0.468 29.907 30.300 0.126 0.000 0.845 560 R HN 0.421 nan 8.270 nan 0.000 0.430 561 A N 0.248 123.165 122.820 0.161 0.000 1.933 561 A HA -0.100 4.220 4.320 0.000 0.000 0.218 561 A C 2.234 179.992 177.584 0.290 0.000 1.175 561 A CA 1.647 53.799 52.037 0.192 0.000 0.628 561 A CB -0.405 18.664 19.000 0.115 0.000 0.814 561 A HN 0.264 nan 8.150 nan 0.000 0.444 562 V N -1.816 118.211 119.914 0.190 0.000 2.591 562 V HA -0.180 3.940 4.120 0.000 0.000 0.249 562 V C 2.246 178.420 176.094 0.134 0.000 1.053 562 V CA 1.634 63.981 62.300 0.078 0.000 1.068 562 V CB -0.893 30.904 31.823 -0.044 0.000 0.689 562 V HN 0.715 nan 8.190 nan 0.000 0.462 563 Y N 1.915 122.267 120.300 0.087 0.000 2.200 563 Y HA -0.041 4.509 4.550 0.000 0.000 0.290 563 Y C 1.589 177.573 175.900 0.141 0.000 1.137 563 Y CA 1.103 59.257 58.100 0.090 0.000 1.163 563 Y CB -0.022 38.502 38.460 0.106 0.000 0.988 563 Y HN 0.133 nan 8.280 nan 0.000 0.518 564 K N 2.556 123.143 120.400 0.312 0.000 2.530 564 K HA -0.146 4.174 4.320 0.000 0.000 0.280 564 K C -0.892 175.789 176.600 0.135 0.000 1.004 564 K CA 0.516 56.935 56.287 0.219 0.000 1.071 564 K CB -0.008 32.624 32.500 0.219 0.000 0.876 564 K HN 0.209 nan 8.250 nan 0.000 0.487 565 D N 3.149 123.574 120.400 0.041 0.000 2.348 565 D HA 0.304 4.944 4.640 0.000 0.000 0.259 565 D C -1.098 175.209 176.300 0.013 0.000 1.296 565 D CA 0.313 54.332 54.000 0.033 0.000 0.931 565 D CB 0.097 40.895 40.800 -0.002 0.000 1.067 565 D HN 0.575 nan 8.370 nan 0.000 0.503 566 A N 3.396 126.200 122.820 -0.026 0.000 2.564 566 A HA 0.464 4.784 4.320 0.000 0.000 0.288 566 A C 0.199 177.684 177.584 -0.164 0.000 1.164 566 A CA -0.657 51.260 52.037 -0.201 0.000 0.712 566 A CB 1.328 20.041 19.000 -0.478 0.000 1.303 566 A HN 0.439 nan 8.150 nan 0.000 0.418 567 D N -0.884 119.440 120.400 -0.127 0.000 2.392 567 D HA 0.206 4.846 4.640 0.000 0.000 0.206 567 D C -0.575 175.748 176.300 0.038 0.000 1.046 567 D CA 0.743 54.749 54.000 0.010 0.000 0.865 567 D CB 0.926 41.755 40.800 0.048 0.000 0.969 567 D HN 0.220 nan 8.370 nan 0.000 0.509 568 L N 0.527 121.679 121.223 -0.119 0.000 2.505 568 L HA 0.319 4.659 4.340 0.000 0.000 0.266 568 L C -2.069 174.658 176.870 -0.239 0.000 0.954 568 L CA -0.812 53.997 54.840 -0.051 0.000 0.852 568 L CB 1.737 43.779 42.059 -0.028 0.000 1.282 568 L HN -0.225 nan 8.230 nan 0.000 0.403 569 Y N 5.522 125.855 120.300 0.055 0.000 2.328 569 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 569 Y C -0.451 175.489 175.900 0.066 0.000 0.966 569 Y CA -0.615 57.522 58.100 0.061 0.000 1.136 569 Y CB 1.544 40.030 38.460 0.043 0.000 1.170 569 Y HN 0.372 nan 8.280 nan 0.000 0.470 570 L N 6.005 127.352 121.223 0.206 0.000 2.294 570 L HA 0.465 4.805 4.340 0.000 0.000 0.283 570 L C -0.901 176.084 176.870 0.191 0.000 1.015 570 L CA -0.479 54.489 54.840 0.213 0.000 0.831 570 L CB 0.829 43.049 42.059 0.268 0.000 1.217 570 L HN 0.548 nan 8.230 nan 0.000 0.420 571 L N 2.932 124.219 121.223 0.107 0.000 2.335 571 L HA 0.339 4.679 4.340 0.000 0.000 0.268 571 L C -0.361 176.497 176.870 -0.020 0.000 1.037 571 L CA -0.448 54.386 54.840 -0.011 0.000 0.895 571 L CB 1.248 43.284 42.059 -0.040 0.000 1.266 571 L HN 0.457 nan 8.230 nan 0.000 0.439 572 D N 2.838 123.212 120.400 -0.042 0.000 2.422 572 D HA 0.103 4.743 4.640 0.000 0.000 0.227 572 D C 0.295 176.559 176.300 -0.060 0.000 1.190 572 D CA 0.117 54.126 54.000 0.014 0.000 0.905 572 D CB 0.571 41.438 40.800 0.112 0.000 1.034 572 D HN 0.497 nan 8.370 nan 0.000 0.507 573 S N 3.967 119.644 115.700 -0.038 0.000 3.356 573 S HA -0.132 4.338 4.470 0.000 0.000 0.376 573 S C -1.793 172.702 174.600 -0.174 0.000 0.924 573 S CA 0.122 58.292 58.200 -0.051 0.000 1.316 573 S CB -0.794 62.404 63.200 -0.004 0.000 0.922 573 S HN 0.565 nan 8.310 nan 0.000 0.553 574 P HA 0.261 nan 4.420 nan 0.000 0.255 574 P C 0.223 177.244 177.300 -0.465 0.000 1.248 574 P CA 0.155 62.965 63.100 -0.484 0.000 0.807 574 P CB -0.072 31.248 31.700 -0.634 0.000 1.150 575 F N 0.326 120.270 119.950 -0.008 0.000 2.730 575 F HA 0.404 4.931 4.527 0.000 0.000 0.295 575 F C 1.624 177.384 175.800 -0.067 0.000 1.143 575 F CA -1.010 56.987 58.000 -0.005 0.000 1.367 575 F CB -0.541 38.484 39.000 0.041 0.000 0.970 575 F HN -0.160 nan 8.300 nan 0.000 0.514 576 G N -1.482 107.279 108.800 -0.065 0.000 2.491 576 G HA2 0.177 4.137 3.960 0.000 0.000 0.242 576 G HA3 0.177 4.137 3.960 0.000 0.000 0.242 576 G C -0.038 174.691 174.900 -0.286 0.000 1.266 576 G CA -0.067 44.817 45.100 -0.359 0.000 0.844 576 G HN 0.621 nan 8.290 nan 0.000 0.571 577 Y N -2.027 118.311 120.300 0.063 0.000 4.753 577 Y HA -0.218 4.332 4.550 0.000 0.000 0.232 577 Y C 0.731 176.664 175.900 0.055 0.000 1.029 577 Y CA -0.075 58.054 58.100 0.049 0.000 1.996 577 Y CB -2.238 36.245 38.460 0.039 0.000 1.602 577 Y HN 0.347 nan 8.280 nan 0.000 0.621 578 L N 2.696 124.004 121.223 0.141 0.000 2.322 578 L HA 0.327 4.667 4.340 0.000 0.000 0.279 578 L C 0.594 177.505 176.870 0.068 0.000 1.036 578 L CA -0.997 53.911 54.840 0.113 0.000 0.807 578 L CB 0.811 42.949 42.059 0.131 0.000 1.226 578 L HN 0.093 nan 8.230 nan 0.000 0.433 579 D N 1.999 122.429 120.400 0.049 0.000 2.361 579 D HA 0.016 4.656 4.640 0.000 0.000 0.239 579 D C 1.158 177.456 176.300 -0.004 0.000 1.200 579 D CA -0.544 53.468 54.000 0.020 0.000 0.915 579 D CB 1.516 42.325 40.800 0.015 0.000 1.170 579 D HN 0.178 nan 8.370 nan 0.000 0.444 580 V N 0.709 120.609 119.914 -0.024 0.000 2.282 580 V HA -0.290 3.830 4.120 0.000 0.000 0.249 580 V C 2.416 178.481 176.094 -0.048 0.000 1.057 580 V CA 1.845 64.116 62.300 -0.049 0.000 1.032 580 V CB -0.821 30.964 31.823 -0.063 0.000 0.645 580 V HN 0.526 nan 8.190 nan 0.000 0.447 581 L N -0.108 121.094 121.223 -0.034 0.000 2.056 581 L HA -0.118 4.222 4.340 0.000 0.000 0.207 581 L C 2.444 179.296 176.870 -0.029 0.000 1.078 581 L CA 2.487 57.309 54.840 -0.030 0.000 0.749 581 L CB -0.919 41.127 42.059 -0.022 0.000 0.901 581 L HN 0.350 nan 8.230 nan 0.000 0.433 582 T N -0.740 113.802 114.554 -0.019 0.000 2.777 582 T HA -0.225 4.125 4.350 0.000 0.000 0.266 582 T C 1.712 176.388 174.700 -0.040 0.000 1.040 582 T CA 1.558 63.651 62.100 -0.011 0.000 1.141 582 T CB -0.236 68.642 68.868 0.017 0.000 0.868 582 T HN 0.529 nan 8.240 nan 0.000 0.444 583 E N 1.081 121.240 120.200 -0.069 0.000 2.118 583 E HA -0.205 4.145 4.350 0.000 0.000 0.195 583 E C 2.231 178.681 176.600 -0.250 0.000 0.992 583 E CA 1.152 57.424 56.400 -0.213 0.000 0.804 583 E CB -0.048 29.551 29.700 -0.168 0.000 0.741 583 E HN 0.396 nan 8.360 nan 0.000 0.458 584 K N 0.308 120.644 120.400 -0.107 0.000 2.025 584 K HA -0.172 4.148 4.320 0.000 0.000 0.207 584 K C 1.999 178.594 176.600 -0.007 0.000 1.049 584 K CA 1.647 57.916 56.287 -0.031 0.000 0.933 584 K CB 0.045 32.532 32.500 -0.021 0.000 0.714 584 K HN 0.158 nan 8.250 nan 0.000 0.438 585 E N 0.359 120.540 120.200 -0.032 0.000 2.072 585 E HA -0.164 4.186 4.350 0.000 0.000 0.191 585 E C 2.042 178.618 176.600 -0.040 0.000 0.985 585 E CA 1.276 57.659 56.400 -0.027 0.000 0.801 585 E CB -0.030 29.656 29.700 -0.023 0.000 0.750 585 E HN 0.349 nan 8.360 nan 0.000 0.452 586 I N 0.338 120.878 120.570 -0.050 0.000 2.406 586 I HA -0.187 3.983 4.170 0.000 0.000 0.249 586 I C 2.245 178.334 176.117 -0.047 0.000 1.122 586 I CA 0.504 61.789 61.300 -0.024 0.000 1.431 586 I CB -0.159 37.874 38.000 0.054 0.000 1.087 586 I HN 0.060 nan 8.210 nan 0.000 0.424 587 F N 2.204 121.947 119.950 -0.346 0.000 2.161 587 F HA -0.242 4.285 4.527 0.000 0.000 0.300 587 F C 2.333 178.025 175.800 -0.180 0.000 1.089 587 F CA 1.824 59.609 58.000 -0.359 0.000 1.282 587 F CB -0.217 38.404 39.000 -0.632 0.000 1.010 587 F HN 0.060 nan 8.300 nan 0.000 0.485 588 E N -0.199 119.874 120.200 -0.211 0.000 2.028 588 E HA -0.161 4.189 4.350 0.000 0.000 0.190 588 E C 2.433 178.904 176.600 -0.215 0.000 0.984 588 E CA 1.534 57.788 56.400 -0.243 0.000 0.800 588 E CB -0.302 29.351 29.700 -0.079 0.000 0.758 588 E HN 0.522 nan 8.360 nan 0.000 0.448 589 S N 0.325 115.943 115.700 -0.136 0.000 2.371 589 S HA -0.136 4.334 4.470 0.000 0.000 0.224 589 S C 2.301 176.830 174.600 -0.119 0.000 1.029 589 S CA 0.881 59.017 58.200 -0.107 0.000 0.978 589 S CB -0.524 62.635 63.200 -0.068 0.000 0.833 589 S HN 0.344 nan 8.310 nan 0.000 0.466 590 C N 0.947 120.183 119.300 -0.106 0.000 2.961 590 C HA 0.222 4.682 4.460 0.000 0.000 0.287 590 C C 2.720 177.618 174.990 -0.153 0.000 1.310 590 C CA 0.671 59.633 59.018 -0.093 0.000 1.709 590 C CB -1.107 26.631 27.740 -0.004 0.000 2.163 590 C HN 0.464 nan 8.230 nan 0.000 0.517 591 V N 0.546 120.350 119.914 -0.185 0.000 2.427 591 V HA -0.202 3.918 4.120 0.000 0.000 0.248 591 V C 2.463 178.343 176.094 -0.357 0.000 1.051 591 V CA 2.344 64.495 62.300 -0.249 0.000 1.048 591 V CB -0.871 30.828 31.823 -0.208 0.000 0.666 591 V HN 0.785 nan 8.190 nan 0.000 0.456 592 C N -0.850 118.156 119.300 -0.490 0.000 2.538 592 C HA 0.033 4.493 4.460 0.000 0.000 0.281 592 C C 2.660 177.518 174.990 -0.221 0.000 1.320 592 C CA 0.348 59.135 59.018 -0.385 0.000 1.714 592 C CB -0.494 26.968 27.740 -0.463 0.000 2.095 592 C HN 0.510 nan 8.230 nan 0.000 0.497 593 K N 0.562 120.845 120.400 -0.196 0.000 2.019 593 K HA 0.010 4.330 4.320 0.000 0.000 0.209 593 K C 1.882 178.409 176.600 -0.121 0.000 1.032 593 K CA 0.689 56.897 56.287 -0.132 0.000 0.947 593 K CB -0.673 31.761 32.500 -0.110 0.000 0.757 593 K HN 0.131 nan 8.250 nan 0.000 0.444 594 L N 1.262 122.407 121.223 -0.129 0.000 2.081 594 L HA -0.124 4.216 4.340 0.000 0.000 0.212 594 L C 1.710 178.491 176.870 -0.149 0.000 1.080 594 L CA 1.787 56.548 54.840 -0.132 0.000 0.754 594 L CB -0.171 41.805 42.059 -0.139 0.000 0.893 594 L HN 0.246 nan 8.230 nan 0.000 0.433 595 M N -1.514 117.983 119.600 -0.171 0.000 2.551 595 M HA 0.178 4.658 4.480 0.000 0.000 0.252 595 M C 1.748 177.969 176.300 -0.130 0.000 1.219 595 M CA 0.337 55.521 55.300 -0.193 0.000 0.978 595 M CB 0.009 32.460 32.600 -0.248 0.000 1.533 595 M HN 0.284 nan 8.290 nan 0.000 0.474 596 A N 1.399 124.157 122.820 -0.103 0.000 1.940 596 A HA -0.168 4.152 4.320 0.000 0.000 0.219 596 A C 1.627 179.190 177.584 -0.036 0.000 1.176 596 A CA 1.818 53.814 52.037 -0.070 0.000 0.631 596 A CB -0.633 18.331 19.000 -0.060 0.000 0.814 596 A HN 0.649 nan 8.150 nan 0.000 0.446 597 N N -0.875 117.808 118.700 -0.029 0.000 2.280 597 N HA 0.058 4.798 4.740 0.000 0.000 0.192 597 N C -0.529 174.995 175.510 0.025 0.000 1.109 597 N CA -0.110 52.941 53.050 0.002 0.000 0.855 597 N CB 0.388 38.879 38.487 0.006 0.000 0.974 597 N HN 0.146 nan 8.380 nan 0.000 0.482 598 K N 1.176 121.582 120.400 0.010 0.000 2.156 598 K HA 0.241 4.561 4.320 0.000 0.000 0.271 598 K C -0.195 176.474 176.600 0.115 0.000 0.995 598 K CA -0.224 56.110 56.287 0.078 0.000 0.890 598 K CB 1.263 33.749 32.500 -0.023 0.000 1.073 598 K HN -0.115 nan 8.250 nan 0.000 0.454 599 T N 4.548 119.209 114.554 0.178 0.000 2.834 599 T HA 0.234 4.585 4.350 0.000 0.000 0.298 599 T C 0.423 175.250 174.700 0.213 0.000 0.966 599 T CA -0.350 61.849 62.100 0.165 0.000 1.141 599 T CB 0.188 69.149 68.868 0.155 0.000 0.905 599 T HN 0.504 nan 8.240 nan 0.000 0.535 600 R N 2.258 122.852 120.500 0.155 0.000 2.668 600 R HA 0.647 4.987 4.340 0.000 0.000 0.272 600 R C -1.883 174.482 176.300 0.109 0.000 1.019 600 R CA -0.977 55.220 56.100 0.162 0.000 0.894 600 R CB 1.391 31.775 30.300 0.140 0.000 1.228 600 R HN 0.495 nan 8.270 nan 0.000 0.460 601 I N 2.780 123.411 120.570 0.102 0.000 2.447 601 I HA 0.316 4.486 4.170 0.000 0.000 0.287 601 I C -1.093 175.077 176.117 0.088 0.000 1.023 601 I CA -1.202 60.135 61.300 0.062 0.000 1.083 601 I CB 2.083 40.087 38.000 0.006 0.000 1.245 601 I HN 0.464 nan 8.210 nan 0.000 0.434 602 L N 8.237 129.521 121.223 0.102 0.000 2.305 602 L HA 0.545 4.885 4.340 0.000 0.000 0.284 602 L C -0.715 176.229 176.870 0.123 0.000 1.013 602 L CA -0.422 54.496 54.840 0.130 0.000 0.819 602 L CB 1.705 43.887 42.059 0.205 0.000 1.227 602 L HN 0.284 nan 8.230 nan 0.000 0.417 603 V N 4.739 124.717 119.914 0.107 0.000 2.432 603 V HA 0.616 4.736 4.120 0.000 0.000 0.271 603 V C 0.354 176.530 176.094 0.137 0.000 1.046 603 V CA -0.048 62.316 62.300 0.108 0.000 0.945 603 V CB 0.913 32.790 31.823 0.091 0.000 0.992 603 V HN 0.916 nan 8.190 nan 0.000 0.471 604 T N 2.425 117.070 114.554 0.152 0.000 2.821 604 T HA 0.448 4.798 4.350 0.000 0.000 0.306 604 T C 0.017 174.793 174.700 0.127 0.000 1.313 604 T CA 0.140 62.343 62.100 0.171 0.000 1.012 604 T CB 1.950 70.982 68.868 0.273 0.000 1.298 604 T HN 0.746 nan 8.240 nan 0.000 0.502 605 S N 1.391 117.147 115.700 0.093 0.000 2.809 605 S HA 0.457 4.927 4.470 0.000 0.000 0.248 605 S C -0.318 174.347 174.600 0.109 0.000 1.071 605 S CA -0.640 57.636 58.200 0.127 0.000 1.059 605 S CB -0.042 63.236 63.200 0.130 0.000 0.923 605 S HN 0.460 nan 8.310 nan 0.000 0.516 606 K N 1.502 121.857 120.400 -0.075 0.000 2.293 606 K HA 0.501 4.821 4.320 0.000 0.000 0.267 606 K C 1.087 177.568 176.600 -0.199 0.000 1.010 606 K CA -0.719 55.401 56.287 -0.278 0.000 0.875 606 K CB 0.665 32.577 32.500 -0.981 0.000 1.106 606 K HN 0.035 nan 8.250 nan 0.000 0.450 607 M N 1.328 120.915 119.600 -0.022 0.000 2.213 607 M HA -0.152 4.328 4.480 0.000 0.000 0.263 607 M C 1.541 177.713 176.300 -0.214 0.000 1.062 607 M CA 1.468 56.745 55.300 -0.038 0.000 1.105 607 M CB -0.503 32.108 32.600 0.017 0.000 1.385 607 M HN 0.780 nan 8.290 nan 0.000 0.417 608 E N -0.017 120.036 120.200 -0.245 0.000 2.085 608 E HA -0.222 4.128 4.350 0.000 0.000 0.194 608 E C 1.705 178.203 176.600 -0.171 0.000 0.994 608 E CA 1.388 57.653 56.400 -0.226 0.000 0.801 608 E CB -0.061 29.527 29.700 -0.186 0.000 0.743 608 E HN 0.673 nan 8.360 nan 0.000 0.453 609 H N -0.125 118.717 119.070 -0.380 0.000 2.428 609 H HA -0.007 4.549 4.556 0.000 0.000 0.296 609 H C 2.314 177.585 175.328 -0.095 0.000 1.062 609 H CA 0.664 56.463 56.048 -0.416 0.000 1.350 609 H CB 0.176 29.597 29.762 -0.568 0.000 1.403 609 H HN 0.179 nan 8.280 nan 0.000 0.533 610 L N 0.884 122.113 121.223 0.011 0.000 2.093 610 L HA -0.155 4.185 4.340 0.000 0.000 0.208 610 L C 2.573 179.377 176.870 -0.110 0.000 1.085 610 L CA 1.132 56.018 54.840 0.076 0.000 0.755 610 L CB -0.342 41.862 42.059 0.242 0.000 0.904 610 L HN 0.228 nan 8.230 nan 0.000 0.435 611 K N 1.004 121.060 120.400 -0.573 0.000 2.026 611 K HA -0.178 4.142 4.320 0.000 0.000 0.208 611 K C 1.924 178.419 176.600 -0.174 0.000 1.048 611 K CA 1.427 57.269 56.287 -0.743 0.000 0.929 611 K CB 0.109 32.153 32.500 -0.760 0.000 0.713 611 K HN 0.229 nan 8.250 nan 0.000 0.439 612 K N 0.081 120.473 120.400 -0.014 0.000 2.459 612 K HA 0.089 4.409 4.320 0.000 0.000 0.193 612 K C 0.403 177.085 176.600 0.137 0.000 1.030 612 K CA 0.034 56.388 56.287 0.111 0.000 1.026 612 K CB 0.460 33.123 32.500 0.271 0.000 0.809 612 K HN 0.125 nan 8.250 nan 0.000 0.504 613 A N 1.649 124.558 122.820 0.149 0.000 2.351 613 A HA 0.045 4.365 4.320 0.000 0.000 0.257 613 A C 0.445 178.103 177.584 0.124 0.000 1.087 613 A CA -0.401 51.729 52.037 0.155 0.000 0.798 613 A CB 0.393 19.500 19.000 0.178 0.000 1.033 613 A HN 0.058 nan 8.150 nan 0.000 0.488 614 D N 0.400 120.865 120.400 0.109 0.000 2.123 614 D HA 0.006 4.646 4.640 0.000 0.000 0.200 614 D C 0.298 176.657 176.300 0.099 0.000 0.976 614 D CA 1.344 55.401 54.000 0.094 0.000 0.831 614 D CB 0.222 41.072 40.800 0.085 0.000 0.974 614 D HN 0.373 nan 8.370 nan 0.000 0.469 615 K N 0.210 120.680 120.400 0.116 0.000 2.444 615 K HA 0.552 4.872 4.320 0.000 0.000 0.252 615 K C -0.134 176.553 176.600 0.144 0.000 0.993 615 K CA -0.743 55.605 56.287 0.102 0.000 0.847 615 K CB 3.012 35.606 32.500 0.157 0.000 1.340 615 K HN 0.020 nan 8.250 nan 0.000 0.446 616 I N -1.586 119.073 120.570 0.148 0.000 2.785 616 I HA 0.642 4.812 4.170 0.000 0.000 0.302 616 I C -1.317 174.929 176.117 0.216 0.000 1.069 616 I CA -1.303 60.125 61.300 0.213 0.000 1.045 616 I CB 2.096 40.290 38.000 0.324 0.000 1.236 616 I HN 0.361 nan 8.210 nan 0.000 0.429 617 L N 5.463 126.802 121.223 0.193 0.000 2.441 617 L HA 0.613 4.953 4.340 0.000 0.000 0.270 617 L C -1.436 175.547 176.870 0.188 0.000 0.973 617 L CA -0.165 54.782 54.840 0.178 0.000 0.842 617 L CB 1.641 43.732 42.059 0.054 0.000 1.239 617 L HN 0.586 nan 8.230 nan 0.000 0.406 618 I N 6.165 126.883 120.570 0.246 0.000 2.330 618 I HA 0.383 4.553 4.170 0.000 0.000 0.289 618 I C -0.628 175.620 176.117 0.219 0.000 1.001 618 I CA -0.439 61.006 61.300 0.243 0.000 1.193 618 I CB 1.238 39.412 38.000 0.289 0.000 1.345 618 I HN 0.466 nan 8.210 nan 0.000 0.461 619 L N 5.930 127.255 121.223 0.171 0.000 2.331 619 L HA 0.544 4.884 4.340 0.000 0.000 0.275 619 L C -0.734 176.245 176.870 0.183 0.000 1.022 619 L CA -0.789 54.142 54.840 0.153 0.000 0.812 619 L CB 1.545 43.663 42.059 0.098 0.000 1.257 619 L HN 0.545 nan 8.230 nan 0.000 0.435 620 H N 1.596 120.687 119.070 0.036 0.000 3.149 620 H HA 0.176 4.732 4.556 0.000 0.000 0.334 620 H C -0.868 174.447 175.328 -0.021 0.000 1.000 620 H CA -0.666 55.369 56.048 -0.022 0.000 1.415 620 H CB 0.884 30.608 29.762 -0.064 0.000 1.819 620 H HN 0.678 nan 8.280 nan 0.000 0.486 621 E N 3.681 123.639 120.200 -0.405 0.000 2.360 621 E HA -0.269 4.081 4.350 0.000 0.000 0.238 621 E C 0.971 177.485 176.600 -0.143 0.000 1.186 621 E CA 0.980 57.200 56.400 -0.301 0.000 0.719 621 E CB -1.351 28.106 29.700 -0.405 0.000 1.236 621 E HN 1.199 nan 8.360 nan 0.000 0.386 622 G N -1.139 107.608 108.800 -0.088 0.000 2.225 622 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 622 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 622 G C 0.315 175.185 174.900 -0.050 0.000 0.988 622 G CA 0.348 45.401 45.100 -0.078 0.000 0.625 622 G HN 0.394 nan 8.290 nan 0.000 0.527 623 S N -0.253 115.443 115.700 -0.008 0.000 2.565 623 S HA 0.644 5.114 4.470 0.000 0.000 0.290 623 S C 0.327 174.983 174.600 0.093 0.000 1.150 623 S CA 0.357 58.578 58.200 0.035 0.000 1.058 623 S CB 1.752 64.987 63.200 0.058 0.000 1.032 623 S HN 0.806 nan 8.310 nan 0.000 0.510 624 S N 1.999 117.747 115.700 0.080 0.000 2.430 624 S HA 0.126 4.596 4.470 0.000 0.000 0.282 624 S C 0.591 175.275 174.600 0.140 0.000 1.186 624 S CA -0.368 57.897 58.200 0.108 0.000 1.060 624 S CB -0.233 63.007 63.200 0.067 0.000 0.966 624 S HN 0.731 nan 8.310 nan 0.000 0.501 625 Y N 5.958 126.298 120.300 0.067 0.000 2.263 625 Y HA 0.282 4.832 4.550 0.000 0.000 0.292 625 Y C 0.059 176.011 175.900 0.088 0.000 1.130 625 Y CA 0.788 58.910 58.100 0.037 0.000 1.179 625 Y CB 0.247 38.689 38.460 -0.031 0.000 0.998 625 Y HN 0.712 nan 8.280 nan 0.000 0.532 626 F N 0.217 120.157 119.950 -0.018 0.000 2.622 626 F HA 0.315 4.842 4.527 -0.000 0.000 0.318 626 F C -2.212 173.641 175.800 0.089 0.000 1.135 626 F CA -1.575 56.378 58.000 -0.078 0.000 1.015 626 F CB 0.668 39.571 39.000 -0.162 0.000 1.275 626 F HN -0.167 nan 8.300 nan 0.000 0.457 627 Y N 5.698 125.499 120.300 -0.832 0.000 2.376 627 Y HA 0.852 5.402 4.550 0.000 0.000 0.340 627 Y C -0.357 174.870 175.900 -1.121 0.000 0.965 627 Y CA -0.157 57.509 58.100 -0.724 0.000 1.078 627 Y CB 1.711 40.014 38.460 -0.263 0.000 1.193 627 Y HN 1.028 nan 8.280 nan 0.000 0.452 628 G N 2.438 110.347 108.800 -1.485 0.000 2.367 628 G HA2 0.310 4.270 3.960 0.000 0.000 0.272 628 G HA3 0.310 4.270 3.960 0.000 0.000 0.272 628 G C -0.962 173.777 174.900 -0.268 0.000 1.271 628 G CA -0.344 44.153 45.100 -1.005 0.000 0.893 628 G HN 0.910 nan 8.290 nan 0.000 0.485 629 T N -1.767 112.791 114.554 0.006 0.000 2.847 629 T HA 0.525 4.875 4.350 0.000 0.000 0.279 629 T C 1.034 175.910 174.700 0.295 0.000 0.984 629 T CA 0.165 62.357 62.100 0.154 0.000 0.988 629 T CB 1.503 70.433 68.868 0.103 0.000 1.040 629 T HN 0.750 nan 8.240 nan 0.000 0.528 630 F N 1.179 121.202 119.950 0.121 0.000 2.234 630 F HA -0.026 4.501 4.527 0.000 0.000 0.299 630 F C 2.712 178.525 175.800 0.023 0.000 1.087 630 F CA 1.718 59.762 58.000 0.073 0.000 1.340 630 F CB -0.381 38.656 39.000 0.062 0.000 1.031 630 F HN 0.738 nan 8.300 nan 0.000 0.500 631 S N -0.616 115.177 115.700 0.155 0.000 2.383 631 S HA -0.198 4.272 4.470 0.000 0.000 0.227 631 S C 1.839 176.424 174.600 -0.024 0.000 1.026 631 S CA 1.314 59.546 58.200 0.054 0.000 0.981 631 S CB -0.731 62.518 63.200 0.082 0.000 0.818 631 S HN 0.563 nan 8.310 nan 0.000 0.472 632 E N 0.644 120.866 120.200 0.035 0.000 2.150 632 E HA -0.033 4.317 4.350 0.000 0.000 0.193 632 E C 1.932 178.467 176.600 -0.108 0.000 0.985 632 E CA 0.938 57.376 56.400 0.062 0.000 0.814 632 E CB -0.261 29.571 29.700 0.221 0.000 0.752 632 E HN 0.437 nan 8.360 nan 0.000 0.466 633 L N 1.080 122.084 121.223 -0.364 0.000 2.141 633 L HA -0.203 4.137 4.340 0.000 0.000 0.209 633 L C 2.539 179.082 176.870 -0.546 0.000 1.094 633 L CA 2.250 56.578 54.840 -0.854 0.000 0.763 633 L CB -0.598 40.871 42.059 -0.983 0.000 0.908 633 L HN 0.080 nan 8.230 nan 0.000 0.437 634 Q N -0.680 118.871 119.800 -0.415 0.000 2.119 634 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 634 Q C 1.991 177.882 176.000 -0.182 0.000 0.972 634 Q CA 1.795 57.434 55.803 -0.273 0.000 0.847 634 Q CB -1.077 27.553 28.738 -0.180 0.000 0.903 634 Q HN 0.681 nan 8.270 nan 0.000 0.433 635 N N 0.024 118.634 118.700 -0.149 0.000 2.109 635 N HA -0.039 4.701 4.740 0.000 0.000 0.188 635 N C 2.050 177.493 175.510 -0.112 0.000 1.034 635 N CA 2.326 55.318 53.050 -0.098 0.000 0.846 635 N CB -0.433 38.021 38.487 -0.055 0.000 1.010 635 N HN 0.586 nan 8.380 nan 0.000 0.425 636 L N 0.199 121.336 121.223 -0.144 0.000 2.249 636 L HA 0.363 4.703 4.340 0.000 0.000 0.207 636 L C 1.809 178.561 176.870 -0.197 0.000 1.090 636 L CA 1.646 56.403 54.840 -0.138 0.000 0.802 636 L CB -1.647 40.364 42.059 -0.080 0.000 0.947 636 L HN 0.369 nan 8.230 nan 0.000 0.453 637 R N 1.008 121.348 120.500 -0.267 0.000 2.587 637 R HA 0.540 4.880 4.340 0.000 0.000 0.283 637 R C -1.725 174.477 176.300 -0.163 0.000 1.472 637 R CA -0.556 55.406 56.100 -0.230 0.000 1.578 637 R CB -0.816 29.308 30.300 -0.294 0.000 1.130 637 R HN 0.574 nan 8.270 nan 0.000 0.602 638 P HA -0.010 nan 4.420 nan 0.000 0.221 638 P C 1.023 178.255 177.300 -0.112 0.000 1.155 638 P CA 1.632 64.658 63.100 -0.124 0.000 0.812 638 P CB 0.291 31.927 31.700 -0.105 0.000 0.801 639 D N -0.688 119.625 120.400 -0.144 0.000 2.224 639 D HA -0.130 4.510 4.640 0.000 0.000 0.205 639 D C 1.612 177.827 176.300 -0.140 0.000 0.965 639 D CA 0.354 54.255 54.000 -0.166 0.000 0.852 639 D CB -1.141 39.493 40.800 -0.276 0.000 0.947 639 D HN 0.128 nan 8.370 nan 0.000 0.494 640 F N 1.049 120.834 119.950 -0.275 0.000 2.187 640 F HA 0.033 4.560 4.527 0.000 0.000 0.295 640 F C 2.679 178.389 175.800 -0.152 0.000 1.091 640 F CA 1.590 59.495 58.000 -0.160 0.000 1.308 640 F CB 0.176 39.113 39.000 -0.105 0.000 1.030 640 F HN 0.112 nan 8.300 nan 0.000 0.487 641 S N -0.008 115.649 115.700 -0.072 0.000 2.382 641 S HA -0.118 4.352 4.470 0.000 0.000 0.228 641 S C 1.239 175.728 174.600 -0.186 0.000 1.027 641 S CA 0.817 58.916 58.200 -0.170 0.000 0.991 641 S CB -0.723 62.374 63.200 -0.172 0.000 0.823 641 S HN 0.531 nan 8.310 nan 0.000 0.469 649 S N -0.273 115.362 115.700 -0.108 0.000 2.556 649 S HA 0.190 4.660 4.470 0.000 0.000 0.216 649 S C 1.549 175.785 174.600 -0.607 0.000 0.970 649 S CA -0.352 57.662 58.200 -0.309 0.000 0.912 649 S CB -0.354 62.685 63.200 -0.269 0.000 0.790 649 S HN 0.257 nan 8.310 nan 0.000 0.504 650 F N 3.320 123.051 119.950 -0.365 0.000 2.113 650 F HA -0.004 4.523 4.527 0.000 0.000 0.297 650 F C 1.352 177.020 175.800 -0.221 0.000 1.103 650 F CA 1.570 59.451 58.000 -0.200 0.000 1.248 650 F CB -0.272 38.736 39.000 0.013 0.000 0.999 650 F HN 0.126 nan 8.300 nan 0.000 0.475 651 D N -0.271 120.055 120.400 -0.124 0.000 2.350 651 D HA -0.114 4.526 4.640 0.000 0.000 0.216 651 D C 2.031 178.167 176.300 -0.272 0.000 0.968 651 D CA 0.532 54.417 54.000 -0.190 0.000 0.894 651 D CB -0.254 40.469 40.800 -0.129 0.000 0.909 651 D HN 0.376 nan 8.370 nan 0.000 0.520 652 Q N -0.412 119.152 119.800 -0.392 0.000 2.311 652 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 652 Q C 0.302 176.113 176.000 -0.315 0.000 0.954 652 Q CA 0.265 55.852 55.803 -0.360 0.000 0.885 652 Q CB -0.053 28.443 28.738 -0.403 0.000 0.963 652 Q HN 0.279 nan 8.270 nan 0.000 0.471 653 F N 1.598 121.412 119.950 -0.227 0.000 2.496 653 F HA 0.036 4.563 4.527 -0.000 0.000 0.344 653 F C 1.462 177.126 175.800 -0.226 0.000 1.155 653 F CA -0.977 56.877 58.000 -0.243 0.000 1.302 653 F CB 0.017 38.804 39.000 -0.356 0.000 1.159 653 F HN -0.183 nan 8.300 nan 0.000 0.595 654 S N 1.181 116.913 115.700 0.054 0.000 2.589 654 S HA 0.382 4.852 4.470 0.000 0.000 0.265 654 S C 1.166 175.737 174.600 -0.048 0.000 1.342 654 S CA -0.438 57.755 58.200 -0.011 0.000 1.005 654 S CB 0.902 64.102 63.200 -0.000 0.000 0.909 654 S HN 0.832 nan 8.310 nan 0.000 0.555 655 A N 1.280 124.074 122.820 -0.043 0.000 1.917 655 A HA -0.157 4.163 4.320 0.000 0.000 0.219 655 A C 2.066 179.630 177.584 -0.033 0.000 1.182 655 A CA 2.145 54.158 52.037 -0.041 0.000 0.633 655 A CB -1.321 17.659 19.000 -0.033 0.000 0.819 655 A HN 0.919 nan 8.150 nan 0.000 0.448 656 E N -1.072 119.112 120.200 -0.027 0.000 2.072 656 E HA -0.137 4.213 4.350 0.000 0.000 0.191 656 E C 2.233 178.807 176.600 -0.044 0.000 0.985 656 E CA 1.407 57.794 56.400 -0.022 0.000 0.801 656 E CB -0.159 29.532 29.700 -0.015 0.000 0.750 656 E HN 0.531 nan 8.360 nan 0.000 0.452 657 R N 0.626 121.082 120.500 -0.074 0.000 2.073 657 R HA 0.068 4.408 4.340 0.000 0.000 0.229 657 R C 1.999 178.200 176.300 -0.164 0.000 1.120 657 R CA 1.321 57.337 56.100 -0.139 0.000 0.967 657 R CB -0.014 30.171 30.300 -0.191 0.000 0.862 657 R HN 0.012 nan 8.270 nan 0.000 0.436 658 R N -0.168 120.222 120.500 -0.184 0.000 2.105 658 R HA -0.137 4.203 4.340 0.000 0.000 0.239 658 R C 2.009 178.327 176.300 0.031 0.000 1.135 658 R CA 1.697 57.640 56.100 -0.262 0.000 0.967 658 R CB -0.543 29.553 30.300 -0.339 0.000 0.861 658 R HN 0.312 nan 8.270 nan 0.000 0.442 659 N N 0.488 119.199 118.700 0.019 0.000 2.106 659 N HA -0.134 4.606 4.740 0.000 0.000 0.188 659 N C 1.547 177.097 175.510 0.067 0.000 1.029 659 N CA 1.881 54.969 53.050 0.064 0.000 0.848 659 N CB 0.026 38.538 38.487 0.042 0.000 1.007 659 N HN 0.125 nan 8.380 nan 0.000 0.423 660 S N -0.645 115.071 115.700 0.027 0.000 2.461 660 S HA 0.049 4.519 4.470 0.000 0.000 0.228 660 S C 1.961 176.575 174.600 0.023 0.000 1.005 660 S CA 0.400 58.614 58.200 0.023 0.000 0.942 660 S CB -0.337 62.856 63.200 -0.011 0.000 0.776 660 S HN 0.335 nan 8.310 nan 0.000 0.514 661 I N 0.719 121.311 120.570 0.037 0.000 2.333 661 I HA -0.037 4.133 4.170 0.000 0.000 0.246 661 I C 2.350 178.516 176.117 0.081 0.000 1.106 661 I CA 0.646 61.989 61.300 0.073 0.000 1.411 661 I CB -0.285 37.825 38.000 0.182 0.000 1.082 661 I HN 0.247 nan 8.210 nan 0.000 0.420 662 L N 0.473 121.785 121.223 0.147 0.000 2.046 662 L HA -0.172 4.168 4.340 0.000 0.000 0.208 662 L C 2.467 179.358 176.870 0.035 0.000 1.077 662 L CA 2.070 56.957 54.840 0.078 0.000 0.747 662 L CB -0.810 41.349 42.059 0.167 0.000 0.896 662 L HN 0.160 nan 8.230 nan 0.000 0.432 663 T N 0.101 114.698 114.554 0.072 0.000 2.652 663 T HA -0.251 4.099 4.350 0.000 0.000 0.267 663 T C 1.612 176.371 174.700 0.099 0.000 1.039 663 T CA 1.819 63.978 62.100 0.098 0.000 1.153 663 T CB -0.348 68.619 68.868 0.165 0.000 0.863 663 T HN 0.710 nan 8.240 nan 0.000 0.428 664 E N 0.936 121.186 120.200 0.083 0.000 2.077 664 E HA -0.153 4.197 4.350 0.000 0.000 0.193 664 E C 1.993 178.558 176.600 -0.059 0.000 0.989 664 E CA 1.629 58.059 56.400 0.050 0.000 0.800 664 E CB -0.768 28.928 29.700 -0.006 0.000 0.746 664 E HN 0.379 nan 8.360 nan 0.000 0.452 665 T N 1.631 116.130 114.554 -0.092 0.000 2.867 665 T HA -0.046 4.304 4.350 0.000 0.000 0.268 665 T C 1.919 176.568 174.700 -0.084 0.000 1.057 665 T CA 1.089 63.126 62.100 -0.106 0.000 1.136 665 T CB -0.157 68.603 68.868 -0.180 0.000 0.874 665 T HN 0.121 nan 8.240 nan 0.000 0.466 666 L N -0.290 120.797 121.223 -0.226 0.000 2.156 666 L HA -0.021 4.319 4.340 0.000 0.000 0.208 666 L C 2.492 178.936 176.870 -0.710 0.000 1.095 666 L CA 1.289 55.764 54.840 -0.608 0.000 0.770 666 L CB -0.491 41.047 42.059 -0.868 0.000 0.914 666 L HN 0.344 nan 8.230 nan 0.000 0.439 667 H N -0.827 117.991 119.070 -0.420 0.000 2.363 667 H HA -0.091 4.465 4.556 0.000 0.000 0.301 667 H C 2.398 177.604 175.328 -0.204 0.000 1.074 667 H CA 1.095 57.027 56.048 -0.193 0.000 1.354 667 H CB 0.212 29.940 29.762 -0.057 0.000 1.397 667 H HN 0.019 nan 8.280 nan 0.000 0.516 668 R N -0.198 120.152 120.500 -0.250 0.000 2.091 668 R HA -0.042 4.298 4.340 0.000 0.000 0.238 668 R C -0.191 175.766 176.300 -0.572 0.000 1.136 668 R CA 1.289 57.053 56.100 -0.561 0.000 0.959 668 R CB -0.105 29.574 30.300 -1.034 0.000 0.856 668 R HN 0.190 nan 8.270 nan 0.000 0.437 669 F N 0.000 119.993 119.950 0.072 0.000 2.286 669 F HA 0.000 4.527 4.527 0.000 0.000 0.279 669 F CA 0.000 58.096 58.000 0.160 0.000 1.383 669 F CB 0.000 39.153 39.000 0.255 0.000 1.145 669 F HN 0.000 nan 8.300 nan 0.000 0.574