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 2pvy_1_C DATA FIRST_RESID 462 DATA SEQUENCE GVSEYELPED PKWEFPRDKL TLGKPLXXXX XXQVVMAEAV GIDKDKPKEA DATA SEQUENCE VTVAVKMLKD DATEKDLSDL VSEMEMMKMI GKHKNIINLL GACTQDGPLY DATA SEQUENCE VIVEYASKGN LREYLRARRP PGMEXXXXXX XVPEEQMTFK DLVSCTYQLA DATA SEQUENCE RGMEYLASQK CIHRDLAARN VLVTENNVMK IADFGLARDI NNXXYYKXXX DATA SEQUENCE NGRLPVKWMA PEALFDRVYT HQSDVWSFGV LMWEIFTLGG SPYPGIPVEE DATA SEQUENCE LFKLLKEGHR MDKPANCTNE LYMMMRDCWH AVPSQRPTFK QLVEDLDRIL DATA SEQUENCE TLT 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 462 G HA2 0.000 nan 3.960 nan 0.000 0.244 462 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 462 G C 0.000 174.861 174.900 -0.066 0.000 0.946 462 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 463 V N 2.999 122.806 119.914 -0.179 0.000 2.250 463 V HA -0.249 3.871 4.120 0.000 0.000 0.253 463 V C 3.222 179.326 176.094 0.016 0.000 1.065 463 V CA 3.427 65.613 62.300 -0.189 0.000 1.039 463 V CB -1.050 30.682 31.823 -0.152 0.000 0.647 463 V HN 0.740 nan 8.190 nan 0.000 0.446 464 S N 1.176 116.889 115.700 0.022 0.000 2.462 464 S HA -0.180 4.290 4.470 0.000 0.000 0.219 464 S C 1.476 176.129 174.600 0.088 0.000 1.048 464 S CA 1.284 59.513 58.200 0.047 0.000 1.119 464 S CB -0.972 62.243 63.200 0.025 0.000 1.100 464 S HN 0.807 nan 8.310 nan 0.000 0.411 465 E N 0.772 121.020 120.200 0.080 0.000 2.053 465 E HA 0.451 4.801 4.350 0.000 0.000 0.297 465 E C -0.633 176.059 176.600 0.153 0.000 1.173 465 E CA -0.572 55.878 56.400 0.083 0.000 1.219 465 E CB -1.197 28.535 29.700 0.054 0.000 1.103 465 E HN 0.605 nan 8.360 nan 0.000 0.476 466 Y N -0.403 119.893 120.300 -0.006 0.000 2.552 466 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 466 Y C -1.221 174.675 175.900 -0.008 0.000 1.094 466 Y CA -1.188 56.908 58.100 -0.006 0.000 1.028 466 Y CB 1.832 40.288 38.460 -0.006 0.000 1.321 466 Y HN 0.264 nan 8.280 nan 0.000 0.456 467 E N 5.686 125.495 120.200 -0.651 0.000 2.281 467 E HA 0.264 4.614 4.350 0.000 0.000 0.266 467 E C -1.693 174.566 176.600 -0.570 0.000 0.893 467 E CA -1.016 55.133 56.400 -0.418 0.000 0.798 467 E CB 2.286 31.860 29.700 -0.210 0.000 1.245 467 E HN 0.485 nan 8.360 nan 0.000 0.410 468 L N 4.846 125.887 121.223 -0.304 0.000 2.534 468 L HA 0.111 4.451 4.340 0.000 0.000 0.271 468 L C -1.508 175.291 176.870 -0.118 0.000 1.178 468 L CA -0.551 54.197 54.840 -0.154 0.000 0.907 468 L CB -0.807 41.261 42.059 0.015 0.000 1.164 468 L HN 0.365 nan 8.230 nan 0.000 0.482 469 P HA 0.248 nan 4.420 nan 0.000 0.277 469 P C -0.524 176.769 177.300 -0.012 0.000 1.276 469 P CA -0.428 62.638 63.100 -0.057 0.000 0.788 469 P CB 0.431 32.104 31.700 -0.045 0.000 1.114 470 E N 0.016 120.217 120.200 0.001 0.000 2.197 470 E HA 0.298 4.649 4.350 0.000 0.000 0.281 470 E C -0.770 175.858 176.600 0.047 0.000 0.995 470 E CA -0.600 55.814 56.400 0.024 0.000 0.808 470 E CB 0.547 30.256 29.700 0.014 0.000 1.093 470 E HN 0.490 nan 8.360 nan 0.000 0.394 471 D N 3.343 123.792 120.400 0.081 0.000 2.378 471 D HA 0.328 4.969 4.640 0.000 0.000 0.265 471 D C -2.027 174.348 176.300 0.125 0.000 1.229 471 D CA -2.172 51.899 54.000 0.119 0.000 0.914 471 D CB 1.684 42.596 40.800 0.188 0.000 1.140 471 D HN 0.111 nan 8.370 nan 0.000 0.516 472 P HA -0.258 nan 4.420 nan 0.000 0.214 472 P C 1.167 178.483 177.300 0.026 0.000 1.164 472 P CA 2.137 65.262 63.100 0.041 0.000 0.942 472 P CB 0.080 31.787 31.700 0.011 0.000 0.791 473 K N -1.991 118.385 120.400 -0.040 0.000 2.362 473 K HA -0.176 4.145 4.320 0.000 0.000 0.202 473 K C 1.660 178.111 176.600 -0.247 0.000 1.045 473 K CA 1.677 57.852 56.287 -0.186 0.000 0.936 473 K CB -1.010 31.299 32.500 -0.318 0.000 0.747 473 K HN 0.330 nan 8.250 nan 0.000 0.467 474 W N 1.063 122.390 121.300 0.044 0.000 2.915 474 W HA 0.218 4.878 4.660 0.000 0.000 0.276 474 W C 0.185 176.759 176.519 0.092 0.000 1.215 474 W CA -0.883 56.495 57.345 0.056 0.000 1.514 474 W CB 0.608 30.092 29.460 0.039 0.000 1.017 474 W HN -0.014 nan 8.180 nan 0.000 0.598 475 E N 1.248 121.626 120.200 0.296 0.000 2.414 475 E HA 0.067 4.418 4.350 0.000 0.000 0.263 475 E C -1.220 175.545 176.600 0.276 0.000 1.000 475 E CA 0.218 56.761 56.400 0.238 0.000 0.914 475 E CB 0.207 29.991 29.700 0.140 0.000 0.948 475 E HN -0.039 nan 8.360 nan 0.000 0.444 476 F N 6.220 126.236 119.950 0.109 0.000 2.539 476 F HA 0.451 4.978 4.527 0.000 0.000 0.318 476 F C -2.294 173.553 175.800 0.080 0.000 1.135 476 F CA -2.613 55.441 58.000 0.091 0.000 0.915 476 F CB 1.631 40.694 39.000 0.105 0.000 1.176 476 F HN 0.368 nan 8.300 nan 0.000 0.440 477 P HA 0.084 nan 4.420 nan 0.000 0.264 477 P C -0.012 177.124 177.300 -0.272 0.000 1.193 477 P CA 0.152 63.024 63.100 -0.380 0.000 0.763 477 P CB 0.941 32.394 31.700 -0.411 0.000 0.810 478 R N 2.212 122.692 120.500 -0.033 0.000 2.115 478 R HA -0.106 4.234 4.340 0.000 0.000 0.230 478 R C 1.677 178.008 176.300 0.052 0.000 1.111 478 R CA 1.696 57.852 56.100 0.092 0.000 0.976 478 R CB -0.300 30.069 30.300 0.116 0.000 0.870 478 R HN 0.618 nan 8.270 nan 0.000 0.445 479 D N 0.392 120.781 120.400 -0.019 0.000 2.348 479 D HA -0.138 4.502 4.640 0.000 0.000 0.216 479 D C 0.919 177.207 176.300 -0.020 0.000 0.970 479 D CA 0.779 54.770 54.000 -0.014 0.000 0.889 479 D CB 0.031 40.811 40.800 -0.033 0.000 0.912 479 D HN 0.045 nan 8.370 nan 0.000 0.524 480 K N -0.110 120.248 120.400 -0.069 0.000 2.374 480 K HA 0.181 4.502 4.320 0.000 0.000 0.196 480 K C 0.256 176.987 176.600 0.218 0.000 1.023 480 K CA -0.363 55.911 56.287 -0.022 0.000 1.103 480 K CB 0.676 32.994 32.500 -0.303 0.000 0.848 480 K HN 0.194 nan 8.250 nan 0.000 0.528 481 L N 0.754 122.113 121.223 0.226 0.000 2.333 481 L HA 0.326 4.666 4.340 0.000 0.000 0.280 481 L C -0.969 175.953 176.870 0.087 0.000 1.004 481 L CA 0.026 55.007 54.840 0.236 0.000 0.820 481 L CB 2.061 44.301 42.059 0.300 0.000 1.247 481 L HN -0.142 nan 8.230 nan 0.000 0.416 482 T N 6.092 120.668 114.554 0.036 0.000 2.842 482 T HA 0.472 4.822 4.350 0.000 0.000 0.308 482 T C -0.053 174.618 174.700 -0.048 0.000 1.041 482 T CA -0.408 61.691 62.100 -0.002 0.000 0.964 482 T CB 0.376 69.244 68.868 -0.000 0.000 0.972 482 T HN 0.406 nan 8.240 nan 0.000 0.460 483 L N 2.936 124.116 121.223 -0.072 0.000 2.453 483 L HA 0.467 4.808 4.340 0.000 0.000 0.272 483 L C 1.269 178.094 176.870 -0.075 0.000 1.182 483 L CA -0.121 54.654 54.840 -0.109 0.000 0.858 483 L CB 0.265 42.243 42.059 -0.133 0.000 1.120 483 L HN 0.748 nan 8.230 nan 0.000 0.474 484 G N 3.012 111.763 108.800 -0.083 0.000 2.940 484 G HA2 0.375 4.335 3.960 0.000 0.000 0.164 484 G HA3 0.375 4.335 3.960 0.000 0.000 0.164 484 G C -0.697 174.171 174.900 -0.053 0.000 1.326 484 G CA -0.715 44.344 45.100 -0.068 0.000 1.020 484 G HN 0.511 nan 8.290 nan 0.000 0.586 485 K N 1.938 122.309 120.400 -0.048 0.000 2.249 485 K HA 0.288 4.608 4.320 0.000 0.000 0.280 485 K C -2.299 174.288 176.600 -0.022 0.000 1.033 485 K CA -1.364 54.906 56.287 -0.029 0.000 0.946 485 K CB 1.378 33.864 32.500 -0.022 0.000 1.005 485 K HN 0.240 nan 8.250 nan 0.000 0.469 486 P HA -0.042 nan 4.420 nan 0.000 0.266 486 P C -0.545 176.765 177.300 0.015 0.000 1.195 486 P CA 0.362 63.463 63.100 0.001 0.000 0.768 486 P CB 0.620 32.323 31.700 0.005 0.000 0.838 495 V N 3.787 123.711 119.914 0.017 0.000 2.540 495 V HA 0.744 4.864 4.120 0.000 0.000 0.302 495 V C -0.121 175.977 176.094 0.007 0.000 1.035 495 V CA -0.592 61.716 62.300 0.014 0.000 0.873 495 V CB 1.583 33.420 31.823 0.023 0.000 0.992 495 V HN 0.570 nan 8.190 nan 0.000 0.428 496 V N 2.474 122.379 119.914 -0.015 0.000 2.864 496 V HA 0.698 4.818 4.120 0.000 0.000 0.314 496 V C -0.200 175.867 176.094 -0.045 0.000 1.073 496 V CA -0.927 61.355 62.300 -0.031 0.000 0.956 496 V CB 1.979 33.767 31.823 -0.058 0.000 1.023 496 V HN 0.893 nan 8.190 nan 0.000 0.435 497 M N 2.801 122.366 119.600 -0.058 0.000 2.228 497 M HA 0.733 5.213 4.480 0.000 0.000 0.326 497 M C -0.081 176.140 176.300 -0.133 0.000 1.122 497 M CA 0.406 55.635 55.300 -0.119 0.000 1.161 497 M CB 1.238 33.731 32.600 -0.179 0.000 1.437 497 M HN 1.337 nan 8.290 nan 0.000 0.465 498 A N 2.696 125.421 122.820 -0.160 0.000 2.586 498 A HA 0.552 4.872 4.320 0.000 0.000 0.290 498 A C -1.746 175.763 177.584 -0.124 0.000 1.086 498 A CA -0.777 51.182 52.037 -0.131 0.000 0.665 498 A CB 1.435 20.356 19.000 -0.131 0.000 1.279 498 A HN 0.785 nan 8.150 nan 0.000 0.423 499 E N 0.102 120.253 120.200 -0.081 0.000 2.165 499 E HA 0.578 4.928 4.350 0.000 0.000 0.266 499 E C -0.626 175.970 176.600 -0.007 0.000 0.889 499 E CA -0.595 55.772 56.400 -0.054 0.000 0.756 499 E CB 2.008 31.685 29.700 -0.037 0.000 1.131 499 E HN 0.913 nan 8.360 nan 0.000 0.411 500 A N 3.233 126.042 122.820 -0.019 0.000 2.273 500 A HA 0.438 4.758 4.320 0.000 0.000 0.315 500 A C -0.431 177.231 177.584 0.131 0.000 1.256 500 A CA -0.622 51.439 52.037 0.039 0.000 0.851 500 A CB 0.782 19.599 19.000 -0.304 0.000 1.172 500 A HN 0.409 nan 8.150 nan 0.000 0.508 501 V N 2.647 122.718 119.914 0.261 0.000 2.432 501 V HA 0.520 4.640 4.120 0.000 0.000 0.271 501 V C 1.417 177.660 176.094 0.248 0.000 1.046 501 V CA 1.090 63.499 62.300 0.182 0.000 0.945 501 V CB 0.366 32.258 31.823 0.116 0.000 0.992 501 V HN 1.836 nan 8.190 nan 0.000 0.471 502 G N 4.619 113.519 108.800 0.167 0.000 2.162 502 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 502 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 502 G C 0.741 175.782 174.900 0.235 0.000 0.976 502 G CA 0.435 45.636 45.100 0.168 0.000 0.655 502 G HN 0.761 nan 8.290 nan 0.000 0.533 503 I N 1.074 121.776 120.570 0.219 0.000 2.399 503 I HA -0.019 4.151 4.170 0.000 0.000 0.254 503 I C 1.040 177.197 176.117 0.066 0.000 1.146 503 I CA 1.696 63.037 61.300 0.068 0.000 1.412 503 I CB 0.111 37.983 38.000 -0.213 0.000 1.076 503 I HN 0.263 nan 8.210 nan 0.000 0.432 504 D N 0.605 121.039 120.400 0.056 0.000 2.428 504 D HA 0.068 4.708 4.640 0.000 0.000 0.221 504 D C 0.765 177.092 176.300 0.045 0.000 1.123 504 D CA -0.172 53.848 54.000 0.034 0.000 0.869 504 D CB 0.756 41.568 40.800 0.020 0.000 1.032 504 D HN 0.217 nan 8.370 nan 0.000 0.506 505 K N 1.965 122.388 120.400 0.039 0.000 2.585 505 K HA -0.091 4.229 4.320 0.000 0.000 0.194 505 K C 0.374 176.984 176.600 0.017 0.000 1.037 505 K CA 0.554 56.860 56.287 0.032 0.000 0.964 505 K CB 0.525 33.035 32.500 0.016 0.000 0.787 505 K HN 0.349 nan 8.250 nan 0.000 0.488 506 D N 0.367 120.774 120.400 0.012 0.000 2.367 506 D HA 0.031 4.671 4.640 0.000 0.000 0.207 506 D C 0.136 176.442 176.300 0.010 0.000 1.034 506 D CA 0.655 54.658 54.000 0.006 0.000 0.861 506 D CB 0.519 41.319 40.800 0.000 0.000 0.943 506 D HN 0.047 nan 8.370 nan 0.000 0.515 507 K N 0.491 120.902 120.400 0.018 0.000 3.271 507 K HA 0.200 4.520 4.320 0.000 0.000 0.192 507 K C -2.117 174.501 176.600 0.029 0.000 1.108 507 K CA -1.244 55.055 56.287 0.019 0.000 0.902 507 K CB 2.017 34.528 32.500 0.018 0.000 0.889 507 K HN -0.201 nan 8.250 nan 0.000 0.520 508 P HA -0.298 nan 4.420 nan 0.000 0.219 508 P C 1.169 178.490 177.300 0.035 0.000 1.149 508 P CA 1.709 64.830 63.100 0.035 0.000 0.835 508 P CB 0.278 31.991 31.700 0.021 0.000 0.778 509 K N -0.381 120.035 120.400 0.027 0.000 2.367 509 K HA 0.039 4.359 4.320 0.000 0.000 0.194 509 K C 0.866 177.483 176.600 0.028 0.000 1.027 509 K CA 0.215 56.517 56.287 0.024 0.000 1.075 509 K CB -0.599 31.910 32.500 0.015 0.000 0.845 509 K HN 0.256 nan 8.250 nan 0.000 0.529 510 E N 1.254 121.473 120.200 0.031 0.000 2.217 510 E HA 0.406 4.756 4.350 0.000 0.000 0.279 510 E C -0.687 175.934 176.600 0.035 0.000 1.068 510 E CA -0.359 56.057 56.400 0.027 0.000 0.882 510 E CB 0.897 30.610 29.700 0.022 0.000 1.039 510 E HN 0.413 nan 8.360 nan 0.000 0.418 511 A N 4.662 127.498 122.820 0.026 0.000 2.354 511 A HA 0.296 4.616 4.320 0.000 0.000 0.281 511 A C -0.459 177.129 177.584 0.007 0.000 1.174 511 A CA -0.506 51.545 52.037 0.024 0.000 0.828 511 A CB 0.981 19.990 19.000 0.015 0.000 1.099 511 A HN 0.460 nan 8.150 nan 0.000 0.516 512 V N 3.281 123.194 119.914 -0.001 0.000 2.628 512 V HA 0.598 4.718 4.120 0.000 0.000 0.306 512 V C 0.260 176.328 176.094 -0.044 0.000 1.045 512 V CA -0.300 61.991 62.300 -0.016 0.000 0.905 512 V CB 2.133 33.948 31.823 -0.013 0.000 0.997 512 V HN 0.900 nan 8.190 nan 0.000 0.436 513 T N 6.349 120.871 114.554 -0.054 0.000 2.832 513 T HA 0.570 4.920 4.350 0.000 0.000 0.296 513 T C -0.218 174.435 174.700 -0.079 0.000 0.968 513 T CA 0.180 62.208 62.100 -0.119 0.000 1.107 513 T CB 0.897 69.646 68.868 -0.198 0.000 0.916 513 T HN 1.117 nan 8.240 nan 0.000 0.517 514 V N 0.021 119.871 119.914 -0.106 0.000 3.182 514 V HA 1.025 5.145 4.120 0.000 0.000 0.308 514 V C -0.846 175.233 176.094 -0.025 0.000 1.240 514 V CA -1.604 60.681 62.300 -0.026 0.000 1.063 514 V CB 1.626 33.405 31.823 -0.073 0.000 1.076 514 V HN 0.943 nan 8.190 nan 0.000 0.446 515 A N 0.639 123.484 122.820 0.042 0.000 2.330 515 A HA 0.886 5.206 4.320 0.000 0.000 0.327 515 A C -0.762 176.814 177.584 -0.014 0.000 1.155 515 A CA -0.696 51.367 52.037 0.044 0.000 0.803 515 A CB 1.558 20.627 19.000 0.116 0.000 1.208 515 A HN 1.451 nan 8.150 nan 0.000 0.477 516 V N 2.570 122.459 119.914 -0.041 0.000 2.444 516 V HA 0.370 4.490 4.120 0.000 0.000 0.294 516 V C 0.022 176.103 176.094 -0.022 0.000 1.022 516 V CA -0.627 61.635 62.300 -0.064 0.000 0.850 516 V CB 1.446 33.160 31.823 -0.181 0.000 0.992 516 V HN 0.935 nan 8.190 nan 0.000 0.426 517 K N 6.521 126.932 120.400 0.019 0.000 2.211 517 K HA 0.806 5.127 4.320 0.000 0.000 0.275 517 K C -0.381 176.280 176.600 0.101 0.000 1.024 517 K CA -0.408 55.904 56.287 0.043 0.000 0.887 517 K CB 0.939 33.459 32.500 0.032 0.000 1.084 517 K HN 0.830 nan 8.250 nan 0.000 0.463 518 M N 2.420 122.086 119.600 0.110 0.000 2.716 518 M HA 0.434 4.914 4.480 0.000 0.000 0.278 518 M C -1.438 174.922 176.300 0.100 0.000 1.281 518 M CA -1.156 54.250 55.300 0.177 0.000 0.814 518 M CB 1.111 33.901 32.600 0.316 0.000 1.719 518 M HN 0.295 nan 8.290 nan 0.000 0.457 519 L N 1.399 122.673 121.223 0.086 0.000 2.439 519 L HA 0.521 4.862 4.340 0.000 0.000 0.259 519 L C 0.112 177.013 176.870 0.051 0.000 1.129 519 L CA -0.751 54.117 54.840 0.047 0.000 0.803 519 L CB 0.888 42.961 42.059 0.024 0.000 1.161 519 L HN 0.703 nan 8.230 nan 0.000 0.462 520 K N 0.125 120.545 120.400 0.033 0.000 2.177 520 K HA 0.150 4.470 4.320 0.000 0.000 0.238 520 K C 0.147 176.762 176.600 0.025 0.000 1.015 520 K CA -0.821 55.485 56.287 0.031 0.000 0.922 520 K CB 0.895 33.408 32.500 0.022 0.000 1.127 520 K HN 0.408 nan 8.250 nan 0.000 0.469 521 D N 0.950 121.364 120.400 0.023 0.000 2.144 521 D HA -0.120 4.520 4.640 0.000 0.000 0.199 521 D C 0.261 176.568 176.300 0.013 0.000 0.984 521 D CA 1.372 55.383 54.000 0.019 0.000 0.834 521 D CB 0.105 40.916 40.800 0.018 0.000 0.955 521 D HN 0.371 nan 8.370 nan 0.000 0.465 522 D N 0.192 120.599 120.400 0.012 0.000 2.352 522 D HA 0.187 4.827 4.640 0.000 0.000 0.236 522 D C -0.068 176.235 176.300 0.006 0.000 1.148 522 D CA -0.003 54.002 54.000 0.008 0.000 0.844 522 D CB -0.313 40.492 40.800 0.008 0.000 0.933 522 D HN 0.133 nan 8.370 nan 0.000 0.507 523 A N 0.919 123.742 122.820 0.006 0.000 2.498 523 A HA 0.370 4.690 4.320 0.000 0.000 0.239 523 A C 1.104 178.686 177.584 -0.003 0.000 1.068 523 A CA -0.189 51.849 52.037 0.001 0.000 0.766 523 A CB 0.157 19.159 19.000 0.002 0.000 1.003 523 A HN 0.226 nan 8.150 nan 0.000 0.497 524 T N -0.126 114.424 114.554 -0.007 0.000 2.862 524 T HA 0.392 4.742 4.350 0.000 0.000 0.276 524 T C 0.756 175.445 174.700 -0.019 0.000 0.974 524 T CA -0.007 62.086 62.100 -0.011 0.000 0.966 524 T CB 0.816 69.677 68.868 -0.012 0.000 1.072 524 T HN 0.648 nan 8.240 nan 0.000 0.538 525 E N -0.023 120.163 120.200 -0.023 0.000 2.077 525 E HA -0.122 4.228 4.350 0.000 0.000 0.193 525 E C 1.926 178.495 176.600 -0.052 0.000 0.989 525 E CA 0.900 57.278 56.400 -0.037 0.000 0.800 525 E CB -0.116 29.562 29.700 -0.037 0.000 0.746 525 E HN 0.574 nan 8.360 nan 0.000 0.452 526 K N 1.216 121.591 120.400 -0.042 0.000 2.209 526 K HA -0.157 4.164 4.320 0.000 0.000 0.204 526 K C 1.346 177.919 176.600 -0.045 0.000 1.048 526 K CA 1.333 57.592 56.287 -0.046 0.000 0.940 526 K CB -0.038 32.443 32.500 -0.032 0.000 0.729 526 K HN 0.035 nan 8.250 nan 0.000 0.451 527 D N -0.013 120.367 120.400 -0.035 0.000 2.117 527 D HA -0.154 4.486 4.640 0.000 0.000 0.198 527 D C 1.724 178.003 176.300 -0.034 0.000 0.982 527 D CA 0.898 54.881 54.000 -0.029 0.000 0.828 527 D CB -0.173 40.617 40.800 -0.017 0.000 0.967 527 D HN 0.151 nan 8.370 nan 0.000 0.464 528 L N 0.711 121.910 121.223 -0.041 0.000 2.056 528 L HA -0.093 4.248 4.340 0.000 0.000 0.207 528 L C 2.271 179.096 176.870 -0.075 0.000 1.078 528 L CA 1.585 56.398 54.840 -0.046 0.000 0.749 528 L CB -0.990 41.042 42.059 -0.045 0.000 0.901 528 L HN -0.097 nan 8.230 nan 0.000 0.433 529 S N -0.821 114.816 115.700 -0.104 0.000 2.370 529 S HA -0.203 4.267 4.470 0.000 0.000 0.226 529 S C 1.728 176.273 174.600 -0.091 0.000 1.033 529 S CA 1.634 59.753 58.200 -0.135 0.000 1.011 529 S CB -0.438 62.683 63.200 -0.131 0.000 0.852 529 S HN 0.600 nan 8.310 nan 0.000 0.457 530 D N 0.829 121.188 120.400 -0.068 0.000 2.144 530 D HA -0.032 4.608 4.640 0.000 0.000 0.200 530 D C 1.876 178.146 176.300 -0.051 0.000 0.978 530 D CA 0.700 54.665 54.000 -0.058 0.000 0.833 530 D CB -0.500 40.270 40.800 -0.051 0.000 0.961 530 D HN 0.358 nan 8.370 nan 0.000 0.470 531 L N 0.583 121.782 121.223 -0.040 0.000 2.056 531 L HA -0.109 4.231 4.340 0.000 0.000 0.207 531 L C 2.194 179.045 176.870 -0.033 0.000 1.078 531 L CA 1.232 56.055 54.840 -0.027 0.000 0.749 531 L CB -0.465 41.588 42.059 -0.010 0.000 0.901 531 L HN -0.140 nan 8.230 nan 0.000 0.433 532 V N -1.161 118.732 119.914 -0.035 0.000 2.295 532 V HA -0.283 3.837 4.120 0.000 0.000 0.246 532 V C 2.758 178.827 176.094 -0.043 0.000 1.049 532 V CA 1.862 64.147 62.300 -0.025 0.000 1.024 532 V CB -0.732 31.084 31.823 -0.012 0.000 0.648 532 V HN 0.644 nan 8.190 nan 0.000 0.447 533 S N -0.705 114.962 115.700 -0.053 0.000 2.359 533 S HA -0.303 4.167 4.470 0.000 0.000 0.224 533 S C 2.086 176.644 174.600 -0.069 0.000 1.035 533 S CA 2.248 60.412 58.200 -0.060 0.000 1.018 533 S CB -0.334 62.827 63.200 -0.066 0.000 0.876 533 S HN 0.714 nan 8.310 nan 0.000 0.448 534 E N 0.216 120.380 120.200 -0.061 0.000 2.058 534 E HA -0.242 4.108 4.350 0.000 0.000 0.194 534 E C 2.195 178.741 176.600 -0.090 0.000 0.997 534 E CA 1.651 58.022 56.400 -0.049 0.000 0.801 534 E CB -0.345 29.340 29.700 -0.027 0.000 0.746 534 E HN 0.704 nan 8.360 nan 0.000 0.450 535 M N 0.472 120.010 119.600 -0.103 0.000 2.080 535 M HA -0.199 4.281 4.480 0.000 0.000 0.260 535 M C 1.774 177.938 176.300 -0.226 0.000 1.068 535 M CA 1.690 56.888 55.300 -0.170 0.000 1.109 535 M CB -0.001 32.517 32.600 -0.136 0.000 1.342 535 M HN 0.020 nan 8.290 nan 0.000 0.405 536 E N 0.188 120.297 120.200 -0.152 0.000 2.106 536 E HA -0.171 4.179 4.350 0.000 0.000 0.192 536 E C 2.032 178.545 176.600 -0.144 0.000 0.984 536 E CA 1.197 57.516 56.400 -0.135 0.000 0.806 536 E CB -0.376 29.284 29.700 -0.067 0.000 0.750 536 E HN 0.551 nan 8.360 nan 0.000 0.458 537 M N -0.038 119.477 119.600 -0.141 0.000 2.117 537 M HA -0.065 4.415 4.480 0.000 0.000 0.262 537 M C 2.317 178.471 176.300 -0.243 0.000 1.065 537 M CA 1.328 56.537 55.300 -0.151 0.000 1.114 537 M CB -0.791 31.742 32.600 -0.113 0.000 1.361 537 M HN 0.127 nan 8.290 nan 0.000 0.408 538 M N -0.657 118.750 119.600 -0.322 0.000 2.213 538 M HA -0.210 4.270 4.480 0.000 0.000 0.263 538 M C 1.946 178.051 176.300 -0.326 0.000 1.062 538 M CA 1.383 56.436 55.300 -0.411 0.000 1.105 538 M CB -0.395 31.961 32.600 -0.406 0.000 1.385 538 M HN 0.191 nan 8.290 nan 0.000 0.417 539 K N 0.855 121.049 120.400 -0.343 0.000 2.057 539 K HA -0.105 4.215 4.320 0.000 0.000 0.206 539 K C 1.668 178.295 176.600 0.046 0.000 1.050 539 K CA 1.423 57.572 56.287 -0.228 0.000 0.935 539 K CB -0.222 32.123 32.500 -0.258 0.000 0.715 539 K HN 0.486 nan 8.250 nan 0.000 0.439 540 M N -0.872 118.714 119.600 -0.023 0.000 2.530 540 M HA 0.229 4.710 4.480 0.000 0.000 0.231 540 M C 0.909 177.204 176.300 -0.008 0.000 1.180 540 M CA 0.792 56.101 55.300 0.016 0.000 0.985 540 M CB 0.203 32.803 32.600 0.000 0.000 1.623 540 M HN -0.047 nan 8.290 nan 0.000 0.475 541 I N 1.006 121.557 120.570 -0.032 0.000 3.854 541 I HA 0.333 4.503 4.170 0.000 0.000 0.312 541 I C 1.032 177.232 176.117 0.138 0.000 1.273 541 I CA 0.476 61.762 61.300 -0.024 0.000 1.298 541 I CB 0.217 38.120 38.000 -0.161 0.000 1.071 541 I HN 0.638 nan 8.210 nan 0.000 0.428 542 G N 2.423 111.314 108.800 0.153 0.000 2.785 542 G HA2 -0.189 3.771 3.960 0.000 0.000 0.685 542 G HA3 -0.189 3.771 3.960 0.000 0.000 0.685 542 G C -0.421 174.598 174.900 0.199 0.000 1.480 542 G CA -0.853 44.383 45.100 0.226 0.000 0.915 542 G HN 0.078 nan 8.290 nan 0.000 0.576 543 K N 1.238 121.701 120.400 0.105 0.000 2.276 543 K HA 0.464 4.784 4.320 0.000 0.000 0.259 543 K C 0.403 176.913 176.600 -0.151 0.000 1.001 543 K CA 0.040 56.330 56.287 0.005 0.000 0.927 543 K CB 0.918 33.412 32.500 -0.009 0.000 0.969 543 K HN 0.925 nan 8.250 nan 0.000 0.490 544 H N 0.435 119.342 119.070 -0.272 0.000 3.093 544 H HA 0.006 4.562 4.556 0.000 0.000 0.312 544 H C -0.090 175.120 175.328 -0.197 0.000 1.213 544 H CA -0.337 55.475 56.048 -0.393 0.000 1.366 544 H CB 1.241 30.587 29.762 -0.693 0.000 1.998 544 H HN 0.638 nan 8.280 nan 0.000 0.522 545 K N 2.627 122.735 120.400 -0.487 0.000 2.283 545 K HA -0.032 4.288 4.320 0.000 0.000 0.202 545 K C 0.033 176.618 176.600 -0.024 0.000 1.048 545 K CA 1.367 57.521 56.287 -0.221 0.000 0.948 545 K CB 0.128 32.469 32.500 -0.265 0.000 0.742 545 K HN 0.459 nan 8.250 nan 0.000 0.458 546 N N 0.075 118.917 118.700 0.237 0.000 2.279 546 N HA 0.224 4.964 4.740 0.000 0.000 0.226 546 N C -1.052 174.546 175.510 0.148 0.000 1.126 546 N CA -0.102 53.056 53.050 0.181 0.000 0.846 546 N CB 0.728 39.318 38.487 0.171 0.000 1.050 546 N HN 0.019 nan 8.380 nan 0.000 0.502 547 I N 0.817 121.484 120.570 0.161 0.000 2.569 547 I HA 0.269 4.439 4.170 0.000 0.000 0.290 547 I C -0.646 175.548 176.117 0.128 0.000 1.088 547 I CA -0.921 60.482 61.300 0.171 0.000 1.047 547 I CB 2.254 40.367 38.000 0.188 0.000 1.237 547 I HN -0.104 nan 8.210 nan 0.000 0.421 548 I N 5.532 126.202 120.570 0.166 0.000 2.598 548 I HA 0.018 4.188 4.170 0.000 0.000 0.284 548 I C 0.284 176.444 176.117 0.073 0.000 1.140 548 I CA 0.542 61.907 61.300 0.110 0.000 1.420 548 I CB -0.198 37.883 38.000 0.135 0.000 1.387 548 I HN 0.709 nan 8.210 nan 0.000 0.553 549 N N 5.653 124.371 118.700 0.031 0.000 2.404 549 N HA 0.495 5.235 4.740 0.000 0.000 0.297 549 N C -0.713 174.794 175.510 -0.005 0.000 1.163 549 N CA -0.959 52.092 53.050 0.002 0.000 0.864 549 N CB 1.956 40.463 38.487 0.033 0.000 1.247 549 N HN 0.280 nan 8.380 nan 0.000 0.510 550 L N 1.292 122.485 121.223 -0.050 0.000 2.410 550 L HA 0.198 4.538 4.340 0.000 0.000 0.273 550 L C 0.157 177.095 176.870 0.114 0.000 1.152 550 L CA 0.124 54.899 54.840 -0.107 0.000 0.855 550 L CB 0.498 42.280 42.059 -0.462 0.000 1.129 550 L HN 0.743 nan 8.230 nan 0.000 0.463 551 L N 4.410 125.690 121.223 0.096 0.000 2.638 551 L HA 0.534 4.874 4.340 0.000 0.000 0.232 551 L C 0.852 177.864 176.870 0.236 0.000 1.099 551 L CA 0.337 55.273 54.840 0.161 0.000 0.883 551 L CB -0.082 41.977 42.059 -0.001 0.000 1.136 551 L HN 0.879 nan 8.230 nan 0.000 0.492 552 G N -0.015 108.911 108.800 0.210 0.000 2.369 552 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 552 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 552 G C -2.073 172.909 174.900 0.138 0.000 1.301 552 G CA -0.117 45.165 45.100 0.303 0.000 0.913 552 G HN 0.183 nan 8.290 nan 0.000 0.540 553 A N -1.830 121.120 122.820 0.217 0.000 2.605 553 A HA 0.641 4.961 4.320 0.000 0.000 0.294 553 A C -0.810 176.915 177.584 0.235 0.000 1.062 553 A CA 0.076 52.220 52.037 0.177 0.000 0.682 553 A CB 1.018 20.065 19.000 0.080 0.000 1.278 553 A HN 1.952 nan 8.150 nan 0.000 0.410 554 C N 2.448 121.890 119.300 0.236 0.000 2.184 554 C HA 0.524 4.984 4.460 0.000 0.000 0.328 554 C C 1.798 176.829 174.990 0.068 0.000 1.081 554 C CA 0.297 59.430 59.018 0.191 0.000 1.533 554 C CB -1.012 26.895 27.740 0.279 0.000 1.905 554 C HN 0.979 nan 8.230 nan 0.000 0.439 555 T N -1.259 113.331 114.554 0.059 0.000 3.039 555 T HA 0.042 4.392 4.350 0.000 0.000 0.250 555 T C 0.636 175.335 174.700 -0.002 0.000 1.052 555 T CA 0.429 62.541 62.100 0.021 0.000 1.125 555 T CB 0.081 68.973 68.868 0.040 0.000 0.908 555 T HN 0.534 nan 8.240 nan 0.000 0.473 556 Q N 2.296 122.101 119.800 0.009 0.000 2.327 556 Q HA 0.201 4.541 4.340 0.000 0.000 0.254 556 Q C -0.361 175.628 176.000 -0.018 0.000 0.952 556 Q CA 0.034 55.834 55.803 -0.005 0.000 0.884 556 Q CB 0.246 28.986 28.738 0.004 0.000 1.224 556 Q HN 0.473 nan 8.270 nan 0.000 0.422 557 D N 1.490 121.876 120.400 -0.024 0.000 3.060 557 D HA -0.161 4.480 4.640 0.000 0.000 0.209 557 D C 0.353 176.629 176.300 -0.040 0.000 1.232 557 D CA 1.658 55.642 54.000 -0.027 0.000 0.841 557 D CB -0.717 40.072 40.800 -0.018 0.000 0.863 557 D HN 0.824 nan 8.370 nan 0.000 0.389 558 G N 0.938 109.700 108.800 -0.063 0.000 2.369 558 G HA2 0.210 4.170 3.960 0.000 0.000 0.295 558 G HA3 0.210 4.170 3.960 0.000 0.000 0.295 558 G C -2.970 171.823 174.900 -0.179 0.000 1.298 558 G CA -0.848 44.189 45.100 -0.104 0.000 0.940 558 G HN 0.168 nan 8.290 nan 0.000 0.536 559 P HA 0.433 nan 4.420 nan 0.000 0.272 559 P C -0.299 176.679 177.300 -0.537 0.000 1.223 559 P CA -0.424 62.453 63.100 -0.371 0.000 0.784 559 P CB 1.287 32.755 31.700 -0.385 0.000 0.923 560 L N 3.720 124.768 121.223 -0.292 0.000 2.418 560 L HA 0.182 4.522 4.340 0.000 0.000 0.274 560 L C -1.012 175.803 176.870 -0.091 0.000 1.135 560 L CA 0.083 54.821 54.840 -0.170 0.000 0.870 560 L CB -0.977 41.057 42.059 -0.042 0.000 1.154 560 L HN 0.166 nan 8.230 nan 0.000 0.462 561 Y N 4.518 124.840 120.300 0.036 0.000 2.331 561 Y HA 0.478 5.028 4.550 0.000 0.000 0.334 561 Y C -0.240 175.670 175.900 0.018 0.000 0.960 561 Y CA -1.245 56.874 58.100 0.032 0.000 1.130 561 Y CB 1.834 40.326 38.460 0.054 0.000 1.164 561 Y HN 0.254 nan 8.280 nan 0.000 0.458 562 V N 6.091 126.100 119.914 0.159 0.000 2.294 562 V HA 0.328 4.448 4.120 0.000 0.000 0.272 562 V C 0.107 176.212 176.094 0.018 0.000 1.027 562 V CA -0.717 61.612 62.300 0.049 0.000 0.823 562 V CB 0.327 32.154 31.823 0.006 0.000 1.030 562 V HN 0.559 nan 8.190 nan 0.000 0.457 563 I N 6.453 127.022 120.570 -0.002 0.000 2.379 563 I HA 0.367 4.538 4.170 0.000 0.000 0.290 563 I C 0.254 176.343 176.117 -0.046 0.000 1.063 563 I CA -0.075 61.196 61.300 -0.048 0.000 1.351 563 I CB 0.965 38.895 38.000 -0.118 0.000 1.410 563 I HN 0.528 nan 8.210 nan 0.000 0.505 564 V N 2.756 122.654 119.914 -0.027 0.000 3.103 564 V HA 0.578 4.698 4.120 0.000 0.000 0.318 564 V C -0.155 175.948 176.094 0.015 0.000 1.114 564 V CA -0.951 61.344 62.300 -0.007 0.000 1.020 564 V CB 1.793 33.621 31.823 0.009 0.000 1.085 564 V HN 0.832 nan 8.190 nan 0.000 0.446 565 E N 1.276 121.492 120.200 0.028 0.000 2.373 565 E HA 0.232 4.582 4.350 0.000 0.000 0.267 565 E C -1.138 175.513 176.600 0.085 0.000 1.032 565 E CA -0.495 55.934 56.400 0.048 0.000 0.889 565 E CB 0.874 30.593 29.700 0.031 0.000 0.984 565 E HN 0.816 nan 8.360 nan 0.000 0.425 566 Y N 2.466 122.751 120.300 -0.025 0.000 2.335 566 Y HA 0.396 4.946 4.550 0.000 0.000 0.331 566 Y C -0.736 175.153 175.900 -0.018 0.000 1.094 566 Y CA -0.689 57.398 58.100 -0.022 0.000 1.253 566 Y CB 0.884 39.329 38.460 -0.026 0.000 1.203 566 Y HN 0.650 nan 8.280 nan 0.000 0.508 567 A N 4.400 126.841 122.820 -0.631 0.000 2.249 567 A HA 0.398 4.718 4.320 0.000 0.000 0.314 567 A C 0.882 177.895 177.584 -0.951 0.000 1.290 567 A CA -0.049 51.646 52.037 -0.571 0.000 0.893 567 A CB 0.184 19.005 19.000 -0.299 0.000 1.165 567 A HN 1.006 nan 8.150 nan 0.000 0.530 568 S N 2.391 117.672 115.700 -0.698 0.000 2.423 568 S HA -0.081 4.389 4.470 0.000 0.000 0.231 568 S C 0.968 175.456 174.600 -0.185 0.000 1.014 568 S CA 1.066 59.005 58.200 -0.435 0.000 0.965 568 S CB -0.083 63.047 63.200 -0.116 0.000 0.785 568 S HN 0.592 nan 8.310 nan 0.000 0.495 569 K N 1.627 121.929 120.400 -0.163 0.000 2.372 569 K HA 0.390 4.710 4.320 0.000 0.000 0.200 569 K C 1.234 177.835 176.600 0.003 0.000 1.022 569 K CA 0.469 56.740 56.287 -0.026 0.000 1.125 569 K CB -0.182 32.312 32.500 -0.009 0.000 0.855 569 K HN 0.528 nan 8.250 nan 0.000 0.524 570 G N 2.840 111.595 108.800 -0.075 0.000 2.741 570 G HA2 -0.307 3.653 3.960 0.000 0.000 0.222 570 G HA3 -0.307 3.653 3.960 0.000 0.000 0.222 570 G C -0.469 174.407 174.900 -0.040 0.000 1.364 570 G CA -0.324 44.757 45.100 -0.031 0.000 0.866 570 G HN 0.508 nan 8.290 nan 0.000 0.555 571 N N -0.501 118.193 118.700 -0.011 0.000 2.525 571 N HA 0.420 5.160 4.740 0.000 0.000 0.271 571 N C 1.367 176.886 175.510 0.015 0.000 1.194 571 N CA 0.021 53.058 53.050 -0.022 0.000 0.964 571 N CB 1.123 39.599 38.487 -0.019 0.000 1.126 571 N HN 0.954 nan 8.380 nan 0.000 0.452 572 L N 1.370 122.579 121.223 -0.023 0.000 2.043 572 L HA -0.139 4.201 4.340 0.000 0.000 0.212 572 L C 2.478 179.396 176.870 0.079 0.000 1.075 572 L CA 1.768 56.613 54.840 0.008 0.000 0.752 572 L CB -0.783 41.246 42.059 -0.048 0.000 0.891 572 L HN 0.823 nan 8.230 nan 0.000 0.432 573 R N -0.469 120.063 120.500 0.052 0.000 2.094 573 R HA -0.212 4.128 4.340 0.000 0.000 0.239 573 R C 2.191 178.532 176.300 0.068 0.000 1.137 573 R CA 2.244 58.384 56.100 0.067 0.000 0.943 573 R CB -0.271 30.069 30.300 0.068 0.000 0.850 573 R HN 0.552 nan 8.270 nan 0.000 0.433 574 E N -1.011 119.229 120.200 0.067 0.000 2.152 574 E HA -0.213 4.137 4.350 0.000 0.000 0.192 574 E C 1.749 178.384 176.600 0.060 0.000 0.983 574 E CA 0.963 57.395 56.400 0.053 0.000 0.818 574 E CB -0.185 29.542 29.700 0.046 0.000 0.758 574 E HN 0.418 nan 8.360 nan 0.000 0.467 575 Y N 1.540 121.823 120.300 -0.028 0.000 2.165 575 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 575 Y C 1.895 177.771 175.900 -0.040 0.000 1.155 575 Y CA 1.460 59.538 58.100 -0.036 0.000 1.164 575 Y CB -0.063 38.369 38.460 -0.047 0.000 0.978 575 Y HN -0.051 nan 8.280 nan 0.000 0.513 576 L N -0.512 120.759 121.223 0.080 0.000 2.072 576 L HA -0.144 4.196 4.340 0.000 0.000 0.205 576 L C 2.541 179.371 176.870 -0.067 0.000 1.079 576 L CA 1.220 56.050 54.840 -0.015 0.000 0.752 576 L CB -0.478 41.591 42.059 0.016 0.000 0.906 576 L HN 0.095 nan 8.230 nan 0.000 0.436 577 R N 0.152 120.632 120.500 -0.034 0.000 2.120 577 R HA -0.114 4.227 4.340 0.000 0.000 0.234 577 R C 2.409 178.673 176.300 -0.060 0.000 1.123 577 R CA 1.186 57.267 56.100 -0.033 0.000 0.975 577 R CB -0.465 29.834 30.300 -0.003 0.000 0.866 577 R HN 0.331 nan 8.270 nan 0.000 0.446 578 A N 2.056 124.822 122.820 -0.089 0.000 1.972 578 A HA -0.151 4.170 4.320 0.000 0.000 0.219 578 A C 1.569 179.074 177.584 -0.131 0.000 1.169 578 A CA 1.223 53.193 52.037 -0.110 0.000 0.635 578 A CB -0.232 18.679 19.000 -0.148 0.000 0.810 578 A HN 0.247 nan 8.150 nan 0.000 0.446 579 R N -0.090 120.310 120.500 -0.166 0.000 2.831 579 R HA 0.282 4.622 4.340 0.000 0.000 0.337 579 R C -0.506 175.739 176.300 -0.092 0.000 1.200 579 R CA -0.368 55.646 56.100 -0.143 0.000 1.088 579 R CB -0.294 29.887 30.300 -0.199 0.000 1.397 579 R HN 0.355 nan 8.270 nan 0.000 0.581 580 R N 1.401 121.858 120.500 -0.071 0.000 2.615 580 R HA 0.296 4.636 4.340 0.000 0.000 0.270 580 R C -2.204 174.073 176.300 -0.039 0.000 1.081 580 R CA -1.623 54.447 56.100 -0.050 0.000 1.154 580 R CB 0.202 30.477 30.300 -0.040 0.000 1.063 580 R HN 0.062 nan 8.270 nan 0.000 0.519 581 P HA 0.078 nan 4.420 nan 0.000 0.269 581 P C -2.417 174.871 177.300 -0.020 0.000 1.215 581 P CA -1.065 62.022 63.100 -0.022 0.000 0.780 581 P CB 0.078 31.768 31.700 -0.016 0.000 0.898 582 P HA 0.144 nan 4.420 nan 0.000 0.266 582 P C 0.601 177.894 177.300 -0.012 0.000 1.215 582 P CA 1.117 64.208 63.100 -0.015 0.000 0.763 582 P CB -0.007 31.685 31.700 -0.013 0.000 0.806 583 G N 2.421 111.214 108.800 -0.010 0.000 2.164 583 G HA2 -0.269 3.691 3.960 0.000 0.000 0.212 583 G HA3 -0.269 3.691 3.960 0.000 0.000 0.212 583 G C 0.322 175.217 174.900 -0.007 0.000 1.031 583 G CA 0.253 45.349 45.100 -0.007 0.000 0.730 583 G HN 0.487 nan 8.290 nan 0.000 0.501 584 M N 0.074 119.668 119.600 -0.010 0.000 2.087 584 M HA 0.686 5.166 4.480 0.000 0.000 0.233 584 M C 1.122 177.419 176.300 -0.004 0.000 1.211 584 M CA 2.979 58.273 55.300 -0.010 0.000 1.106 584 M CB -0.460 32.130 32.600 -0.017 0.000 1.125 584 M HN 1.361 nan 8.290 nan 0.000 0.438 594 P HA 0.578 nan 4.420 nan 0.000 0.272 594 P C -1.113 176.150 177.300 -0.061 0.000 1.254 594 P CA 0.069 63.141 63.100 -0.046 0.000 0.795 594 P CB 1.027 32.705 31.700 -0.036 0.000 1.022 595 E N -1.176 118.975 120.200 -0.082 0.000 2.390 595 E HA 0.255 4.605 4.350 0.000 0.000 0.280 595 E C -1.312 175.230 176.600 -0.097 0.000 0.992 595 E CA -0.720 55.620 56.400 -0.101 0.000 0.790 595 E CB 1.370 30.972 29.700 -0.163 0.000 1.248 595 E HN 0.431 nan 8.360 nan 0.000 0.447 596 E N 1.524 121.676 120.200 -0.079 0.000 2.708 596 E HA -0.115 4.236 4.350 0.000 0.000 0.260 596 E C -0.429 176.127 176.600 -0.074 0.000 0.937 596 E CA 0.686 57.050 56.400 -0.060 0.000 0.953 596 E CB 0.376 30.051 29.700 -0.042 0.000 0.915 596 E HN 0.381 nan 8.360 nan 0.000 0.487 597 Q N 2.576 122.346 119.800 -0.050 0.000 2.540 597 Q HA 0.074 4.414 4.340 0.000 0.000 0.256 597 Q C -0.303 175.677 176.000 -0.033 0.000 1.084 597 Q CA 0.344 56.120 55.803 -0.044 0.000 0.956 597 Q CB 0.522 29.247 28.738 -0.021 0.000 1.303 597 Q HN 0.616 nan 8.270 nan 0.000 0.509 598 M N 0.826 120.410 119.600 -0.026 0.000 2.363 598 M HA 0.234 4.714 4.480 0.000 0.000 0.343 598 M C -0.533 175.785 176.300 0.029 0.000 1.165 598 M CA -0.218 55.079 55.300 -0.004 0.000 1.046 598 M CB 1.660 34.248 32.600 -0.020 0.000 1.648 598 M HN 0.677 nan 8.290 nan 0.000 0.452 599 T N 0.927 115.509 114.554 0.046 0.000 2.899 599 T HA 0.271 4.621 4.350 0.000 0.000 0.284 599 T C 0.741 175.522 174.700 0.134 0.000 1.004 599 T CA -0.505 61.651 62.100 0.093 0.000 1.043 599 T CB 0.501 69.419 68.868 0.083 0.000 1.013 599 T HN 0.596 nan 8.240 nan 0.000 0.518 600 F N 1.418 121.398 119.950 0.049 0.000 2.126 600 F HA 0.024 4.551 4.527 0.000 0.000 0.299 600 F C 2.412 178.272 175.800 0.101 0.000 1.096 600 F CA 1.640 59.698 58.000 0.097 0.000 1.255 600 F CB -0.345 38.712 39.000 0.094 0.000 0.997 600 F HN 0.677 nan 8.300 nan 0.000 0.479 601 K N 0.581 121.079 120.400 0.163 0.000 2.063 601 K HA -0.194 4.126 4.320 0.000 0.000 0.208 601 K C 1.756 178.357 176.600 0.001 0.000 1.048 601 K CA 2.067 58.398 56.287 0.074 0.000 0.928 601 K CB -0.461 32.088 32.500 0.081 0.000 0.713 601 K HN 0.188 nan 8.250 nan 0.000 0.442 602 D N 0.308 120.707 120.400 -0.000 0.000 2.123 602 D HA -0.166 4.475 4.640 0.000 0.000 0.196 602 D C 1.910 178.157 176.300 -0.088 0.000 0.992 602 D CA 1.288 55.276 54.000 -0.020 0.000 0.833 602 D CB -0.146 40.657 40.800 0.005 0.000 0.954 602 D HN 0.245 nan 8.370 nan 0.000 0.455 603 L N 0.330 121.440 121.223 -0.189 0.000 2.056 603 L HA -0.117 4.223 4.340 0.000 0.000 0.207 603 L C 2.601 179.272 176.870 -0.331 0.000 1.078 603 L CA 0.497 55.099 54.840 -0.396 0.000 0.749 603 L CB -0.409 41.242 42.059 -0.681 0.000 0.901 603 L HN -0.078 nan 8.230 nan 0.000 0.433 604 V N -0.809 118.991 119.914 -0.191 0.000 2.343 604 V HA -0.302 3.818 4.120 0.000 0.000 0.247 604 V C 2.750 178.882 176.094 0.063 0.000 1.051 604 V CA 2.049 64.352 62.300 0.006 0.000 1.036 604 V CB -0.345 31.467 31.823 -0.018 0.000 0.654 604 V HN 0.487 nan 8.190 nan 0.000 0.451 605 S N -1.096 114.623 115.700 0.031 0.000 2.370 605 S HA -0.256 4.214 4.470 0.000 0.000 0.226 605 S C 2.102 176.768 174.600 0.109 0.000 1.033 605 S CA 2.154 60.412 58.200 0.098 0.000 1.011 605 S CB -0.585 62.646 63.200 0.052 0.000 0.852 605 S HN 0.673 nan 8.310 nan 0.000 0.457 606 C N 1.159 120.461 119.300 0.003 0.000 2.413 606 C HA -0.067 4.394 4.460 0.000 0.000 0.276 606 C C 2.907 177.908 174.990 0.018 0.000 1.236 606 C CA 1.541 60.540 59.018 -0.032 0.000 1.735 606 C CB -1.896 25.771 27.740 -0.122 0.000 2.031 606 C HN 0.681 nan 8.230 nan 0.000 0.474 607 T N -0.151 114.424 114.554 0.035 0.000 2.684 607 T HA -0.228 4.122 4.350 0.000 0.000 0.267 607 T C 1.566 176.446 174.700 0.300 0.000 1.036 607 T CA 2.007 64.195 62.100 0.147 0.000 1.148 607 T CB -0.539 68.450 68.868 0.200 0.000 0.863 607 T HN 0.644 nan 8.240 nan 0.000 0.436 608 Y N 2.185 122.573 120.300 0.147 0.000 2.070 608 Y HA -0.223 4.328 4.550 0.000 0.000 0.280 608 Y C 2.549 178.521 175.900 0.119 0.000 1.148 608 Y CA 1.496 59.675 58.100 0.133 0.000 1.125 608 Y CB -0.730 37.778 38.460 0.080 0.000 0.975 608 Y HN 0.257 nan 8.280 nan 0.000 0.492 609 Q N 0.016 119.752 119.800 -0.107 0.000 2.077 609 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 609 Q C 2.378 178.313 176.000 -0.108 0.000 0.989 609 Q CA 2.234 57.933 55.803 -0.173 0.000 0.853 609 Q CB -0.433 28.294 28.738 -0.018 0.000 0.907 609 Q HN 0.526 nan 8.270 nan 0.000 0.418 610 L N 0.171 121.408 121.223 0.023 0.000 2.046 610 L HA -0.202 4.138 4.340 0.000 0.000 0.208 610 L C 2.550 179.470 176.870 0.083 0.000 1.077 610 L CA 0.957 55.863 54.840 0.110 0.000 0.747 610 L CB -0.636 41.558 42.059 0.225 0.000 0.896 610 L HN 0.240 nan 8.230 nan 0.000 0.432 611 A N -0.200 122.667 122.820 0.078 0.000 1.902 611 A HA -0.216 4.105 4.320 0.000 0.000 0.217 611 A C 2.427 179.843 177.584 -0.280 0.000 1.181 611 A CA 1.474 53.361 52.037 -0.250 0.000 0.623 611 A CB -0.499 18.423 19.000 -0.131 0.000 0.818 611 A HN 0.286 nan 8.150 nan 0.000 0.443 612 R N -1.029 119.293 120.500 -0.297 0.000 2.096 612 R HA -0.112 4.229 4.340 0.000 0.000 0.235 612 R C 2.356 178.504 176.300 -0.253 0.000 1.127 612 R CA 1.116 57.064 56.100 -0.254 0.000 0.968 612 R CB -0.510 29.610 30.300 -0.301 0.000 0.861 612 R HN 0.554 nan 8.270 nan 0.000 0.440 613 G N 0.411 109.062 108.800 -0.248 0.000 2.402 613 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 613 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 613 G C 1.358 176.064 174.900 -0.324 0.000 1.162 613 G CA 0.312 45.221 45.100 -0.319 0.000 0.777 613 G HN 0.084 nan 8.290 nan 0.000 0.539 614 M N 0.596 119.934 119.600 -0.436 0.000 2.200 614 M HA 0.045 4.525 4.480 0.000 0.000 0.265 614 M C 2.236 178.121 176.300 -0.692 0.000 1.066 614 M CA 0.994 55.843 55.300 -0.752 0.000 1.127 614 M CB -0.980 30.692 32.600 -1.548 0.000 1.379 614 M HN 0.498 nan 8.290 nan 0.000 0.420 615 E N -0.311 119.613 120.200 -0.460 0.000 2.085 615 E HA -0.269 4.081 4.350 0.000 0.000 0.194 615 E C 2.070 178.579 176.600 -0.151 0.000 0.994 615 E CA 1.448 57.741 56.400 -0.179 0.000 0.801 615 E CB -0.306 29.354 29.700 -0.068 0.000 0.743 615 E HN 0.528 nan 8.360 nan 0.000 0.453 616 Y N 0.271 120.396 120.300 -0.292 0.000 2.242 616 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 616 Y C 2.037 177.827 175.900 -0.183 0.000 1.137 616 Y CA 1.142 59.095 58.100 -0.245 0.000 1.181 616 Y CB -0.105 38.086 38.460 -0.449 0.000 0.989 616 Y HN 0.146 nan 8.280 nan 0.000 0.527 617 L N 0.561 121.656 121.223 -0.213 0.000 2.046 617 L HA -0.117 4.223 4.340 0.000 0.000 0.208 617 L C 2.545 179.317 176.870 -0.163 0.000 1.077 617 L CA 2.068 56.816 54.840 -0.153 0.000 0.747 617 L CB -1.393 40.659 42.059 -0.012 0.000 0.896 617 L HN 0.331 nan 8.230 nan 0.000 0.432 618 A N -1.333 121.362 122.820 -0.208 0.000 1.930 618 A HA -0.195 4.125 4.320 0.000 0.000 0.217 618 A C 2.475 179.834 177.584 -0.375 0.000 1.175 618 A CA 1.790 53.601 52.037 -0.376 0.000 0.627 618 A CB -0.963 17.803 19.000 -0.389 0.000 0.815 618 A HN 0.597 nan 8.150 nan 0.000 0.443 619 S N -0.837 114.684 115.700 -0.297 0.000 2.442 619 S HA -0.145 4.325 4.470 0.000 0.000 0.236 619 S C 1.435 175.889 174.600 -0.242 0.000 1.007 619 S CA 1.251 59.305 58.200 -0.243 0.000 0.965 619 S CB -0.287 62.782 63.200 -0.219 0.000 0.773 619 S HN 0.528 nan 8.310 nan 0.000 0.504 620 Q N 1.009 120.619 119.800 -0.317 0.000 2.322 620 Q HA 0.253 4.593 4.340 0.000 0.000 0.203 620 Q C -0.206 175.751 176.000 -0.072 0.000 0.923 620 Q CA 0.106 55.766 55.803 -0.237 0.000 0.949 620 Q CB -0.266 28.269 28.738 -0.338 0.000 1.039 620 Q HN 0.679 nan 8.270 nan 0.000 0.496 621 K N -0.108 120.293 120.400 0.003 0.000 3.148 621 K HA -0.193 4.128 4.320 0.000 0.000 0.267 621 K C -0.387 176.329 176.600 0.192 0.000 0.996 621 K CA 0.512 56.909 56.287 0.183 0.000 0.737 621 K CB -2.030 30.539 32.500 0.115 0.000 1.308 621 K HN 0.356 nan 8.250 nan 0.000 0.470 622 C N 1.091 120.527 119.300 0.227 0.000 2.455 622 C HA 0.755 5.215 4.460 0.000 0.000 0.320 622 C C -0.049 175.090 174.990 0.248 0.000 1.226 622 C CA -1.017 58.095 59.018 0.157 0.000 1.569 622 C CB 0.463 28.253 27.740 0.084 0.000 2.200 622 C HN 0.421 nan 8.230 nan 0.000 0.491 623 I N 4.377 125.035 120.570 0.147 0.000 2.404 623 I HA 0.394 4.564 4.170 0.000 0.000 0.293 623 I C 0.926 177.116 176.117 0.121 0.000 0.992 623 I CA -0.395 61.023 61.300 0.198 0.000 1.149 623 I CB 1.208 39.314 38.000 0.178 0.000 1.315 623 I HN 0.816 nan 8.210 nan 0.000 0.446 624 H N 6.713 125.837 119.070 0.089 0.000 2.355 624 H HA 0.105 4.661 4.556 0.000 0.000 0.303 624 H C 0.999 176.238 175.328 -0.149 0.000 1.061 624 H CA 1.702 57.733 56.048 -0.028 0.000 1.368 624 H CB 0.444 30.171 29.762 -0.059 0.000 1.412 624 H HN 0.830 nan 8.280 nan 0.000 0.523 625 R N -0.758 119.787 120.500 0.076 0.000 3.862 625 R HA -0.190 4.150 4.340 0.000 0.000 0.470 625 R C -0.305 176.016 176.300 0.036 0.000 0.879 625 R CA 1.455 57.422 56.100 -0.222 0.000 1.508 625 R CB -1.520 28.382 30.300 -0.664 0.000 2.170 625 R HN 0.329 nan 8.270 nan 0.000 0.496 626 D N 0.496 121.049 120.400 0.255 0.000 2.945 626 D HA 0.175 4.815 4.640 0.000 0.000 0.366 626 D C -1.037 175.312 176.300 0.083 0.000 1.352 626 D CA -0.416 53.655 54.000 0.118 0.000 0.810 626 D CB 0.336 41.124 40.800 -0.021 0.000 1.170 626 D HN 0.039 nan 8.370 nan 0.000 0.461 627 L N 1.547 122.781 121.223 0.020 0.000 2.361 627 L HA 0.651 4.991 4.340 0.000 0.000 0.278 627 L C -0.535 176.288 176.870 -0.078 0.000 1.113 627 L CA 0.224 54.951 54.840 -0.189 0.000 0.849 627 L CB 0.437 42.475 42.059 -0.036 0.000 1.155 627 L HN 0.197 nan 8.230 nan 0.000 0.452 628 A N 3.887 126.599 122.820 -0.180 0.000 2.597 628 A HA 0.682 5.002 4.320 0.000 0.000 0.292 628 A C 0.482 178.014 177.584 -0.087 0.000 1.057 628 A CA -0.153 51.775 52.037 -0.182 0.000 0.674 628 A CB 0.378 18.876 19.000 -0.837 0.000 1.278 628 A HN 1.004 nan 8.150 nan 0.000 0.416 629 A N 0.728 123.577 122.820 0.049 0.000 1.940 629 A HA -0.170 4.150 4.320 0.000 0.000 0.219 629 A C 1.925 179.491 177.584 -0.029 0.000 1.176 629 A CA 2.145 54.198 52.037 0.026 0.000 0.631 629 A CB -0.654 18.406 19.000 0.099 0.000 0.814 629 A HN 1.147 nan 8.150 nan 0.000 0.446 630 R N -0.409 120.054 120.500 -0.062 0.000 2.241 630 R HA -0.017 4.324 4.340 0.000 0.000 0.224 630 R C 0.792 177.032 176.300 -0.100 0.000 1.101 630 R CA 1.710 57.763 56.100 -0.079 0.000 0.995 630 R CB -0.652 29.576 30.300 -0.120 0.000 0.870 630 R HN 0.606 nan 8.270 nan 0.000 0.463 631 N N 0.328 118.949 118.700 -0.132 0.000 2.238 631 N HA 0.138 4.878 4.740 0.000 0.000 0.222 631 N C -1.250 174.187 175.510 -0.123 0.000 1.133 631 N CA -0.381 52.593 53.050 -0.127 0.000 0.854 631 N CB 1.237 39.636 38.487 -0.147 0.000 1.041 631 N HN -0.073 nan 8.380 nan 0.000 0.510 632 V N 1.868 121.721 119.914 -0.103 0.000 2.495 632 V HA 0.402 4.522 4.120 0.000 0.000 0.298 632 V C -0.126 175.912 176.094 -0.094 0.000 1.031 632 V CA -0.685 61.556 62.300 -0.098 0.000 0.871 632 V CB 2.107 33.873 31.823 -0.095 0.000 0.988 632 V HN 0.110 nan 8.190 nan 0.000 0.432 633 L N 4.558 125.724 121.223 -0.094 0.000 2.334 633 L HA 0.676 5.016 4.340 0.000 0.000 0.275 633 L C -0.595 176.173 176.870 -0.170 0.000 1.036 633 L CA -0.832 53.938 54.840 -0.118 0.000 0.807 633 L CB 2.047 44.046 42.059 -0.100 0.000 1.231 633 L HN 0.341 nan 8.230 nan 0.000 0.438 634 V N 1.240 121.014 119.914 -0.232 0.000 2.459 634 V HA 0.650 4.770 4.120 0.000 0.000 0.295 634 V C -0.010 175.926 176.094 -0.263 0.000 1.029 634 V CA -0.293 61.807 62.300 -0.333 0.000 0.874 634 V CB 1.703 33.128 31.823 -0.664 0.000 0.985 634 V HN 0.856 nan 8.190 nan 0.000 0.438 635 T N 2.065 116.489 114.554 -0.217 0.000 2.787 635 T HA 0.526 4.876 4.350 0.000 0.000 0.297 635 T C -0.129 174.505 174.700 -0.111 0.000 1.221 635 T CA 0.060 62.062 62.100 -0.164 0.000 1.006 635 T CB 1.493 70.267 68.868 -0.157 0.000 1.328 635 T HN 0.916 nan 8.240 nan 0.000 0.509 636 E N 0.605 120.762 120.200 -0.071 0.000 3.500 636 E HA -0.300 4.050 4.350 0.000 0.000 0.337 636 E C -0.308 176.273 176.600 -0.031 0.000 1.533 636 E CA 1.937 58.314 56.400 -0.039 0.000 1.949 636 E CB -0.680 28.998 29.700 -0.037 0.000 1.853 636 E HN 0.885 nan 8.360 nan 0.000 0.459 637 N N 2.158 120.844 118.700 -0.023 0.000 2.968 637 N HA 0.143 4.883 4.740 0.000 0.000 0.271 637 N C -0.448 175.048 175.510 -0.023 0.000 1.174 637 N CA 0.573 53.617 53.050 -0.010 0.000 1.096 637 N CB 0.237 38.723 38.487 -0.002 0.000 1.403 637 N HN 0.549 nan 8.380 nan 0.000 0.522 638 N N 0.308 118.981 118.700 -0.045 0.000 2.740 638 N HA -0.191 4.549 4.740 0.000 0.000 0.248 638 N C -1.203 174.245 175.510 -0.104 0.000 1.062 638 N CA 0.079 53.075 53.050 -0.089 0.000 0.704 638 N CB -0.417 38.057 38.487 -0.021 0.000 0.968 638 N HN 0.283 nan 8.380 nan 0.000 0.547 639 V N 2.596 122.442 119.914 -0.112 0.000 2.432 639 V HA 0.284 4.404 4.120 0.000 0.000 0.275 639 V C 0.861 176.882 176.094 -0.121 0.000 1.043 639 V CA -0.098 62.148 62.300 -0.090 0.000 0.925 639 V CB 1.499 33.279 31.823 -0.071 0.000 0.985 639 V HN 0.189 nan 8.190 nan 0.000 0.466 640 M N 5.431 124.976 119.600 -0.092 0.000 2.146 640 M HA 0.445 4.925 4.480 0.000 0.000 0.357 640 M C -0.276 175.990 176.300 -0.055 0.000 1.261 640 M CA -0.010 55.233 55.300 -0.094 0.000 1.106 640 M CB 0.615 33.173 32.600 -0.069 0.000 1.612 640 M HN 0.506 nan 8.290 nan 0.000 0.470 641 K N 3.885 124.249 120.400 -0.060 0.000 2.579 641 K HA 0.541 4.861 4.320 0.000 0.000 0.250 641 K C -0.710 175.889 176.600 -0.003 0.000 0.952 641 K CA -0.501 55.779 56.287 -0.013 0.000 0.857 641 K CB 1.936 34.426 32.500 -0.017 0.000 1.123 641 K HN 0.622 nan 8.250 nan 0.000 0.433 642 I N 2.894 123.479 120.570 0.026 0.000 2.752 642 I HA -0.022 4.148 4.170 0.000 0.000 0.289 642 I C 0.556 176.706 176.117 0.055 0.000 1.197 642 I CA 0.471 61.763 61.300 -0.012 0.000 1.432 642 I CB 0.581 38.580 38.000 -0.002 0.000 1.359 642 I HN 0.690 nan 8.210 nan 0.000 0.571 643 A N 4.325 127.106 122.820 -0.065 0.000 2.486 643 A HA 0.560 4.880 4.320 0.000 0.000 0.277 643 A C -0.369 177.113 177.584 -0.170 0.000 1.282 643 A CA -0.492 51.539 52.037 -0.011 0.000 0.784 643 A CB 0.900 19.907 19.000 0.011 0.000 1.350 643 A HN 0.692 nan 8.150 nan 0.000 0.454 644 D N -1.617 118.749 120.400 -0.056 0.000 3.400 644 D HA -0.154 4.486 4.640 0.000 0.000 0.226 644 D C -0.743 175.352 176.300 -0.342 0.000 1.152 644 D CA 0.691 54.630 54.000 -0.102 0.000 1.008 644 D CB -1.181 39.562 40.800 -0.094 0.000 0.866 644 D HN 0.408 nan 8.370 nan 0.000 0.402 645 F N 0.431 120.279 119.950 -0.169 0.000 2.701 645 F HA 0.347 4.874 4.527 0.000 0.000 0.295 645 F C 2.248 177.888 175.800 -0.265 0.000 1.165 645 F CA 0.150 57.961 58.000 -0.315 0.000 1.399 645 F CB 0.387 39.261 39.000 -0.210 0.000 0.996 645 F HN 0.368 nan 8.300 nan 0.000 0.513 646 G N -0.003 108.725 108.800 -0.120 0.000 2.470 646 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 646 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 646 G C 1.371 176.186 174.900 -0.141 0.000 1.121 646 G CA 0.696 45.735 45.100 -0.103 0.000 0.766 646 G HN 0.447 nan 8.290 nan 0.000 0.553 647 L N 0.098 121.191 121.223 -0.217 0.000 2.858 647 L HA 0.426 4.767 4.340 0.000 0.000 0.251 647 L C 1.455 178.144 176.870 -0.300 0.000 1.149 647 L CA -0.487 54.215 54.840 -0.231 0.000 0.955 647 L CB 0.397 42.326 42.059 -0.217 0.000 1.289 647 L HN 0.164 nan 8.230 nan 0.000 0.542 648 A N 1.054 123.699 122.820 -0.292 0.000 2.483 648 A HA 0.493 4.813 4.320 0.000 0.000 0.238 648 A C 0.020 177.461 177.584 -0.238 0.000 1.070 648 A CA 0.248 52.142 52.037 -0.238 0.000 0.770 648 A CB 0.246 19.224 19.000 -0.037 0.000 1.008 648 A HN 0.189 nan 8.150 nan 0.000 0.497 649 R N 1.032 121.380 120.500 -0.253 0.000 2.673 649 R HA 0.322 4.662 4.340 0.000 0.000 0.281 649 R C -1.599 174.618 176.300 -0.139 0.000 0.991 649 R CA -0.808 55.111 56.100 -0.302 0.000 0.896 649 R CB 1.710 31.589 30.300 -0.702 0.000 1.201 649 R HN 0.850 nan 8.270 nan 0.000 0.457 650 D N 3.110 123.457 120.400 -0.088 0.000 2.313 650 D HA 0.175 4.816 4.640 0.000 0.000 0.239 650 D C 0.539 176.843 176.300 0.008 0.000 1.142 650 D CA -0.404 53.583 54.000 -0.022 0.000 0.847 650 D CB 0.724 41.516 40.800 -0.014 0.000 1.082 650 D HN 0.582 nan 8.370 nan 0.000 0.480 651 I N 0.658 121.245 120.570 0.028 0.000 3.531 651 I HA 0.323 4.493 4.170 0.000 0.000 0.341 651 I C 0.148 176.289 176.117 0.040 0.000 1.550 651 I CA -0.947 60.377 61.300 0.040 0.000 1.087 651 I CB -0.141 37.881 38.000 0.036 0.000 1.408 651 I HN -0.048 nan 8.210 nan 0.000 0.484 652 N N 2.508 121.230 118.700 0.036 0.000 2.263 652 N HA 0.159 4.899 4.740 0.000 0.000 0.239 652 N C 0.014 175.534 175.510 0.017 0.000 1.317 652 N CA 0.109 53.179 53.050 0.033 0.000 0.909 652 N CB 0.069 38.571 38.487 0.024 0.000 1.171 652 N HN 0.535 nan 8.380 nan 0.000 0.492 657 Y N 2.559 123.089 120.300 0.384 0.000 2.363 657 Y HA 0.619 5.169 4.550 0.000 0.000 0.325 657 Y C -0.185 175.915 175.900 0.333 0.000 0.984 657 Y CA -1.313 56.929 58.100 0.237 0.000 1.248 657 Y CB 0.842 39.387 38.460 0.141 0.000 1.116 657 Y HN 0.807 nan 8.280 nan 0.000 0.470 663 G N 0.526 109.351 108.800 0.042 0.000 2.569 663 G HA2 0.195 4.155 3.960 0.000 0.000 0.249 663 G HA3 0.195 4.155 3.960 0.000 0.000 0.249 663 G C 0.377 175.293 174.900 0.026 0.000 1.216 663 G CA -0.290 44.831 45.100 0.035 0.000 0.845 663 G HN 0.515 nan 8.290 nan 0.000 0.568 664 R N 0.317 120.825 120.500 0.014 0.000 2.552 664 R HA 0.199 4.539 4.340 0.000 0.000 0.314 664 R C -0.135 176.158 176.300 -0.010 0.000 1.041 664 R CA -0.181 55.920 56.100 0.001 0.000 1.076 664 R CB 0.129 30.424 30.300 -0.010 0.000 1.290 664 R HN 0.298 nan 8.270 nan 0.000 0.563 665 L N 1.673 122.896 121.223 0.000 0.000 2.295 665 L HA 0.442 4.782 4.340 0.000 0.000 0.285 665 L C -2.185 174.710 176.870 0.042 0.000 1.035 665 L CA -2.438 52.406 54.840 0.006 0.000 0.806 665 L CB 1.081 43.150 42.059 0.016 0.000 1.214 665 L HN -0.266 nan 8.230 nan 0.000 0.426 666 P HA -0.019 nan 4.420 nan 0.000 0.262 666 P C 1.012 178.445 177.300 0.222 0.000 1.199 666 P CA -0.106 63.086 63.100 0.152 0.000 0.763 666 P CB 0.744 32.521 31.700 0.128 0.000 0.790 667 V N 4.699 124.680 119.914 0.112 0.000 2.282 667 V HA -0.295 3.826 4.120 0.000 0.000 0.249 667 V C 1.942 178.028 176.094 -0.012 0.000 1.057 667 V CA 1.835 64.112 62.300 -0.038 0.000 1.032 667 V CB -0.861 30.854 31.823 -0.179 0.000 0.645 667 V HN 0.617 nan 8.190 nan 0.000 0.447 668 K N -1.457 119.000 120.400 0.095 0.000 2.519 668 K HA -0.142 4.178 4.320 0.000 0.000 0.196 668 K C 1.526 178.099 176.600 -0.044 0.000 1.041 668 K CA 1.035 57.298 56.287 -0.040 0.000 0.954 668 K CB -0.102 32.292 32.500 -0.175 0.000 0.774 668 K HN 0.605 nan 8.250 nan 0.000 0.480 669 W N -0.060 121.325 121.300 0.142 0.000 2.870 669 W HA 0.259 4.919 4.660 0.000 0.000 0.358 669 W C 0.154 176.822 176.519 0.248 0.000 1.043 669 W CA -0.501 56.982 57.345 0.230 0.000 1.692 669 W CB 0.360 29.927 29.460 0.177 0.000 1.100 669 W HN -0.035 nan 8.180 nan 0.000 0.557 670 M N 0.919 120.661 119.600 0.237 0.000 2.211 670 M HA 0.344 4.824 4.480 0.000 0.000 0.356 670 M C 0.596 176.606 176.300 -0.485 0.000 1.216 670 M CA -0.060 55.233 55.300 -0.012 0.000 1.134 670 M CB 1.240 33.769 32.600 -0.118 0.000 1.564 670 M HN -0.247 nan 8.290 nan 0.000 0.463 671 A N 5.275 127.714 122.820 -0.635 0.000 2.407 671 A HA 0.340 4.660 4.320 0.000 0.000 0.248 671 A C -1.914 175.086 177.584 -0.973 0.000 1.082 671 A CA -1.346 49.917 52.037 -1.289 0.000 0.785 671 A CB -0.222 18.400 19.000 -0.630 0.000 1.020 671 A HN 0.610 nan 8.150 nan 0.000 0.489 672 P HA -0.226 nan 4.420 nan 0.000 0.215 672 P C 0.753 177.729 177.300 -0.541 0.000 1.163 672 P CA 2.010 64.658 63.100 -0.752 0.000 0.894 672 P CB 0.085 31.544 31.700 -0.402 0.000 0.791 673 E N -0.270 119.732 120.200 -0.330 0.000 2.265 673 E HA -0.097 4.253 4.350 0.000 0.000 0.196 673 E C 1.994 178.477 176.600 -0.195 0.000 0.996 673 E CA 1.183 57.471 56.400 -0.186 0.000 0.832 673 E CB -1.321 28.288 29.700 -0.151 0.000 0.756 673 E HN 0.197 nan 8.360 nan 0.000 0.491 674 A N 0.457 123.125 122.820 -0.253 0.000 1.940 674 A HA -0.143 4.178 4.320 0.000 0.000 0.219 674 A C 2.029 179.548 177.584 -0.107 0.000 1.176 674 A CA 1.395 53.370 52.037 -0.104 0.000 0.631 674 A CB -0.394 18.584 19.000 -0.037 0.000 0.814 674 A HN 0.267 nan 8.150 nan 0.000 0.446 675 L N -2.247 118.820 121.223 -0.260 0.000 2.416 675 L HA 0.311 4.651 4.340 0.000 0.000 0.188 675 L C 2.136 179.005 176.870 -0.002 0.000 1.145 675 L CA 1.044 55.780 54.840 -0.174 0.000 0.826 675 L CB -0.631 41.231 42.059 -0.327 0.000 1.064 675 L HN 0.435 nan 8.230 nan 0.000 0.490 676 F N 0.023 119.948 119.950 -0.041 0.000 2.271 676 F HA -0.260 4.267 4.527 0.000 0.000 0.302 676 F C 1.199 176.970 175.800 -0.049 0.000 1.063 676 F CA 0.812 58.791 58.000 -0.034 0.000 1.362 676 F CB -0.076 38.894 39.000 -0.049 0.000 1.060 676 F HN 0.301 nan 8.300 nan 0.000 0.521 677 D N -1.392 119.058 120.400 0.083 0.000 2.525 677 D HA 0.054 4.694 4.640 0.000 0.000 0.231 677 D C 0.260 176.527 176.300 -0.055 0.000 1.216 677 D CA 0.030 54.029 54.000 -0.002 0.000 0.813 677 D CB 0.328 41.102 40.800 -0.044 0.000 1.108 677 D HN -0.074 nan 8.370 nan 0.000 0.524 678 R N 0.393 120.875 120.500 -0.030 0.000 3.516 678 R HA -0.133 4.207 4.340 0.000 0.000 0.271 678 R C -0.583 175.687 176.300 -0.050 0.000 1.098 678 R CA 0.263 56.351 56.100 -0.021 0.000 0.732 678 R CB -2.694 27.598 30.300 -0.013 0.000 1.152 678 R HN 0.124 nan 8.270 nan 0.000 0.455 679 V N 0.175 120.041 119.914 -0.079 0.000 2.769 679 V HA 0.593 4.713 4.120 0.000 0.000 0.312 679 V C -0.671 175.455 176.094 0.052 0.000 1.061 679 V CA -0.848 61.380 62.300 -0.120 0.000 0.931 679 V CB 2.743 34.349 31.823 -0.361 0.000 1.010 679 V HN 0.214 nan 8.190 nan 0.000 0.433 680 Y N 2.605 122.958 120.300 0.088 0.000 2.361 680 Y HA 0.622 5.172 4.550 0.000 0.000 0.328 680 Y C 0.125 176.091 175.900 0.110 0.000 1.044 680 Y CA -0.180 57.983 58.100 0.106 0.000 1.085 680 Y CB 2.065 40.620 38.460 0.158 0.000 1.194 680 Y HN 0.846 nan 8.280 nan 0.000 0.438 681 T N -0.471 113.992 114.554 -0.152 0.000 2.742 681 T HA 0.276 4.626 4.350 0.000 0.000 0.282 681 T C 0.612 175.260 174.700 -0.087 0.000 1.025 681 T CA -0.612 61.447 62.100 -0.069 0.000 1.020 681 T CB 1.131 69.980 68.868 -0.031 0.000 1.317 681 T HN 0.671 nan 8.240 nan 0.000 0.538 682 H N 0.173 119.326 119.070 0.138 0.000 2.456 682 H HA -0.022 4.534 4.556 0.000 0.000 0.296 682 H C 2.014 177.401 175.328 0.099 0.000 1.079 682 H CA 1.410 57.579 56.048 0.202 0.000 1.322 682 H CB 0.046 29.927 29.762 0.199 0.000 1.388 682 H HN 0.486 nan 8.280 nan 0.000 0.538 683 Q N 0.248 120.100 119.800 0.087 0.000 2.369 683 Q HA -0.009 4.331 4.340 0.000 0.000 0.206 683 Q C 2.222 178.216 176.000 -0.011 0.000 0.963 683 Q CA 0.391 56.195 55.803 0.002 0.000 0.894 683 Q CB 0.081 28.816 28.738 -0.004 0.000 0.965 683 Q HN 0.355 nan 8.270 nan 0.000 0.475 684 S N 1.106 116.702 115.700 -0.174 0.000 2.377 684 S HA -0.074 4.397 4.470 0.000 0.000 0.223 684 S C 1.312 175.925 174.600 0.022 0.000 1.030 684 S CA 0.722 58.697 58.200 -0.374 0.000 0.970 684 S CB -0.000 62.318 63.200 -1.470 0.000 0.830 684 S HN 0.292 nan 8.310 nan 0.000 0.473 685 D N 1.163 121.694 120.400 0.217 0.000 2.178 685 D HA -0.054 4.586 4.640 0.000 0.000 0.201 685 D C 1.963 178.614 176.300 0.585 0.000 0.980 685 D CA 0.509 54.842 54.000 0.555 0.000 0.842 685 D CB -0.414 40.800 40.800 0.690 0.000 0.948 685 D HN 0.210 nan 8.370 nan 0.000 0.472 686 V N 0.551 120.616 119.914 0.253 0.000 2.427 686 V HA -0.154 3.966 4.120 0.000 0.000 0.248 686 V C 1.967 178.233 176.094 0.286 0.000 1.051 686 V CA 1.414 63.700 62.300 -0.024 0.000 1.048 686 V CB -0.350 31.220 31.823 -0.421 0.000 0.666 686 V HN 0.359 nan 8.190 nan 0.000 0.456 687 W N 0.773 122.175 121.300 0.170 0.000 2.333 687 W HA -0.205 4.455 4.660 0.000 0.000 0.316 687 W C 2.458 179.219 176.519 0.403 0.000 1.215 687 W CA 2.310 59.828 57.345 0.289 0.000 1.278 687 W CB -0.915 28.669 29.460 0.207 0.000 1.154 687 W HN 0.394 nan 8.180 nan 0.000 0.486 688 S N 0.828 116.972 115.700 0.739 0.000 2.374 688 S HA -0.262 4.208 4.470 0.000 0.000 0.227 688 S C 1.589 176.516 174.600 0.545 0.000 1.037 688 S CA 1.769 60.368 58.200 0.665 0.000 1.024 688 S CB -1.118 62.438 63.200 0.593 0.000 0.861 688 S HN 0.336 nan 8.310 nan 0.000 0.456 689 F N 2.463 122.642 119.950 0.382 0.000 2.161 689 F HA -0.073 4.454 4.527 0.000 0.000 0.300 689 F C 2.243 178.175 175.800 0.220 0.000 1.089 689 F CA 1.222 59.409 58.000 0.311 0.000 1.282 689 F CB -0.921 38.321 39.000 0.403 0.000 1.010 689 F HN 0.221 nan 8.300 nan 0.000 0.485 690 G N -0.149 108.789 108.800 0.230 0.000 2.446 690 G HA2 -0.235 3.726 3.960 0.000 0.000 0.217 690 G HA3 -0.235 3.726 3.960 0.000 0.000 0.217 690 G C 1.735 176.786 174.900 0.252 0.000 1.168 690 G CA 1.274 46.345 45.100 -0.047 0.000 0.771 690 G HN 0.330 nan 8.290 nan 0.000 0.551 691 V N 0.893 121.081 119.914 0.456 0.000 2.407 691 V HA -0.138 3.982 4.120 0.000 0.000 0.248 691 V C 2.674 178.942 176.094 0.291 0.000 1.055 691 V CA 1.579 64.062 62.300 0.305 0.000 1.049 691 V CB -0.525 31.311 31.823 0.022 0.000 0.662 691 V HN 0.360 nan 8.190 nan 0.000 0.455 692 L N -0.269 121.099 121.223 0.241 0.000 2.012 692 L HA -0.182 4.158 4.340 0.000 0.000 0.210 692 L C 2.304 179.179 176.870 0.008 0.000 1.073 692 L CA 2.052 56.973 54.840 0.134 0.000 0.748 692 L CB -0.585 41.460 42.059 -0.024 0.000 0.891 692 L HN 0.223 nan 8.230 nan 0.000 0.431 693 M N -2.259 117.268 119.600 -0.121 0.000 2.108 693 M HA -0.278 4.202 4.480 0.000 0.000 0.261 693 M C 2.222 178.659 176.300 0.228 0.000 1.066 693 M CA 2.375 57.660 55.300 -0.024 0.000 1.107 693 M CB -0.778 31.790 32.600 -0.054 0.000 1.356 693 M HN 0.518 nan 8.290 nan 0.000 0.406 694 W N 1.706 123.074 121.300 0.114 0.000 2.358 694 W HA -0.188 4.472 4.660 0.000 0.000 0.303 694 W C 2.079 178.657 176.519 0.098 0.000 1.208 694 W CA 1.755 59.197 57.345 0.162 0.000 1.274 694 W CB -0.090 29.478 29.460 0.180 0.000 1.138 694 W HN 0.218 nan 8.180 nan 0.000 0.515 695 E N 0.026 120.428 120.200 0.336 0.000 2.051 695 E HA -0.264 4.086 4.350 0.000 0.000 0.192 695 E C 2.121 178.698 176.600 -0.039 0.000 0.991 695 E CA 1.855 58.367 56.400 0.188 0.000 0.799 695 E CB -0.559 29.303 29.700 0.270 0.000 0.748 695 E HN 0.366 nan 8.360 nan 0.000 0.449 696 I N 0.272 120.788 120.570 -0.091 0.000 2.127 696 I HA -0.266 3.904 4.170 0.000 0.000 0.241 696 I C 1.865 177.706 176.117 -0.460 0.000 1.075 696 I CA 1.287 62.406 61.300 -0.301 0.000 1.334 696 I CB -0.202 37.529 38.000 -0.448 0.000 1.040 696 I HN 0.038 nan 8.210 nan 0.000 0.405 697 F N 0.435 120.282 119.950 -0.171 0.000 2.802 697 F HA -0.058 4.469 4.527 0.000 0.000 0.300 697 F C 2.233 177.868 175.800 -0.275 0.000 1.168 697 F CA 0.941 58.827 58.000 -0.190 0.000 1.433 697 F CB -0.520 38.393 39.000 -0.145 0.000 1.115 697 F HN 0.126 nan 8.300 nan 0.000 0.582 698 T N -3.104 111.265 114.554 -0.307 0.000 3.134 698 T HA 0.245 4.595 4.350 0.000 0.000 0.260 698 T C 0.616 175.181 174.700 -0.224 0.000 1.027 698 T CA -0.192 61.669 62.100 -0.398 0.000 0.913 698 T CB -0.652 67.708 68.868 -0.847 0.000 1.046 698 T HN 0.146 nan 8.240 nan 0.000 0.553 699 L N 1.018 122.137 121.223 -0.173 0.000 3.713 699 L HA -0.199 4.141 4.340 0.000 0.000 0.499 699 L C 1.201 178.029 176.870 -0.070 0.000 1.281 699 L CA 0.541 55.312 54.840 -0.114 0.000 0.796 699 L CB -2.191 39.816 42.059 -0.087 0.000 1.535 699 L HN 0.758 nan 8.230 nan 0.000 0.851 700 G N -0.921 107.850 108.800 -0.048 0.000 2.149 700 G HA2 -0.129 3.831 3.960 0.000 0.000 0.235 700 G HA3 -0.129 3.831 3.960 0.000 0.000 0.235 700 G C 0.583 175.520 174.900 0.062 0.000 1.018 700 G CA 0.142 45.258 45.100 0.027 0.000 0.728 700 G HN 1.106 nan 8.290 nan 0.000 0.508 701 G N -0.300 108.509 108.800 0.014 0.000 2.606 701 G HA2 0.518 4.478 3.960 0.000 0.000 0.252 701 G HA3 0.518 4.478 3.960 0.000 0.000 0.252 701 G C 0.355 175.455 174.900 0.334 0.000 1.206 701 G CA 0.564 45.723 45.100 0.097 0.000 0.861 701 G HN 0.859 nan 8.290 nan 0.000 0.561 702 S N 2.611 118.513 115.700 0.336 0.000 2.489 702 S HA 0.384 4.854 4.470 0.000 0.000 0.277 702 S C -1.955 172.769 174.600 0.206 0.000 1.230 702 S CA -0.804 57.564 58.200 0.280 0.000 1.053 702 S CB 1.565 64.879 63.200 0.190 0.000 0.955 702 S HN 0.557 nan 8.310 nan 0.000 0.488 703 P HA 0.014 nan 4.420 nan 0.000 0.269 703 P C -0.807 176.177 177.300 -0.528 0.000 1.215 703 P CA -0.022 62.611 63.100 -0.779 0.000 0.780 703 P CB -0.077 31.029 31.700 -0.990 0.000 0.898 704 Y N -1.166 118.757 120.300 -0.630 0.000 3.001 704 Y HA -0.166 4.384 4.550 0.000 0.000 0.199 704 Y C -1.444 174.360 175.900 -0.160 0.000 1.320 704 Y CA -0.151 57.752 58.100 -0.330 0.000 0.974 704 Y CB -2.636 35.655 38.460 -0.282 0.000 1.291 704 Y HN 0.405 nan 8.280 nan 0.000 0.465 705 P HA 0.201 nan 4.420 nan 0.000 0.267 705 P C 1.199 178.539 177.300 0.067 0.000 1.205 705 P CA 1.595 64.738 63.100 0.072 0.000 0.765 705 P CB 1.433 33.211 31.700 0.130 0.000 0.828 706 G N 3.147 111.981 108.800 0.058 0.000 2.199 706 G HA2 -0.233 3.728 3.960 0.000 0.000 0.254 706 G HA3 -0.233 3.728 3.960 0.000 0.000 0.254 706 G C 0.076 174.991 174.900 0.024 0.000 0.982 706 G CA -0.188 44.937 45.100 0.042 0.000 0.632 706 G HN 0.535 nan 8.290 nan 0.000 0.529 707 I N 3.612 124.196 120.570 0.024 0.000 2.312 707 I HA 0.310 4.481 4.170 0.000 0.000 0.290 707 I C -1.711 174.402 176.117 -0.007 0.000 1.008 707 I CA -2.303 58.991 61.300 -0.011 0.000 1.226 707 I CB 1.645 39.619 38.000 -0.043 0.000 1.371 707 I HN -0.069 nan 8.210 nan 0.000 0.468 708 P HA -0.015 nan 4.420 nan 0.000 0.272 708 P C 1.109 178.417 177.300 0.014 0.000 1.223 708 P CA -0.199 62.912 63.100 0.018 0.000 0.784 708 P CB 1.353 33.068 31.700 0.025 0.000 0.923 709 V N 0.777 120.712 119.914 0.035 0.000 2.392 709 V HA -0.247 3.874 4.120 0.000 0.000 0.249 709 V C 2.052 178.246 176.094 0.167 0.000 1.059 709 V CA 2.126 64.445 62.300 0.031 0.000 1.051 709 V CB -1.528 30.328 31.823 0.054 0.000 0.658 709 V HN 0.595 nan 8.190 nan 0.000 0.455 710 E N 1.023 121.345 120.200 0.204 0.000 2.265 710 E HA -0.242 4.108 4.350 0.000 0.000 0.196 710 E C 1.776 178.522 176.600 0.244 0.000 0.996 710 E CA 1.768 58.327 56.400 0.265 0.000 0.832 710 E CB -0.419 29.330 29.700 0.082 0.000 0.756 710 E HN 0.843 nan 8.360 nan 0.000 0.491 711 E N 0.091 120.377 120.200 0.144 0.000 2.415 711 E HA 0.038 4.388 4.350 0.000 0.000 0.197 711 E C 1.884 178.526 176.600 0.069 0.000 1.007 711 E CA -0.175 56.273 56.400 0.081 0.000 0.890 711 E CB 0.023 29.721 29.700 -0.004 0.000 0.891 711 E HN 0.052 nan 8.360 nan 0.000 0.496 712 L N 0.768 121.996 121.223 0.010 0.000 2.079 712 L HA -0.190 4.150 4.340 0.000 0.000 0.210 712 L C 1.635 178.457 176.870 -0.081 0.000 1.081 712 L CA 1.634 56.358 54.840 -0.193 0.000 0.752 712 L CB -0.506 41.303 42.059 -0.418 0.000 0.896 712 L HN 0.009 nan 8.230 nan 0.000 0.433 713 F N 0.759 120.678 119.950 -0.051 0.000 2.024 713 F HA -0.384 4.143 4.527 0.000 0.000 0.296 713 F C 2.555 178.415 175.800 0.100 0.000 1.137 713 F CA 2.479 60.538 58.000 0.098 0.000 1.200 713 F CB -1.377 37.697 39.000 0.123 0.000 0.954 713 F HN 0.198 nan 8.300 nan 0.000 0.497 714 K N 0.945 121.496 120.400 0.252 0.000 2.020 714 K HA -0.210 4.111 4.320 0.000 0.000 0.212 714 K C 2.048 178.685 176.600 0.063 0.000 1.050 714 K CA 2.277 58.624 56.287 0.100 0.000 0.929 714 K CB -1.208 31.316 32.500 0.040 0.000 0.714 714 K HN 0.337 nan 8.250 nan 0.000 0.443 715 L N 1.155 122.389 121.223 0.018 0.000 2.013 715 L HA -0.207 4.133 4.340 0.000 0.000 0.212 715 L C 2.807 179.736 176.870 0.098 0.000 1.073 715 L CA 1.367 56.205 54.840 -0.005 0.000 0.753 715 L CB -0.677 41.274 42.059 -0.180 0.000 0.890 715 L HN 0.225 nan 8.230 nan 0.000 0.432 716 L N -0.223 121.046 121.223 0.077 0.000 2.079 716 L HA -0.254 4.086 4.340 0.000 0.000 0.210 716 L C 2.741 179.704 176.870 0.155 0.000 1.081 716 L CA 1.379 56.293 54.840 0.124 0.000 0.752 716 L CB -0.496 41.602 42.059 0.064 0.000 0.896 716 L HN 0.291 nan 8.230 nan 0.000 0.433 717 K N 0.648 121.135 120.400 0.145 0.000 2.063 717 K HA -0.223 4.097 4.320 0.000 0.000 0.208 717 K C 1.696 178.336 176.600 0.067 0.000 1.048 717 K CA 1.650 57.992 56.287 0.092 0.000 0.928 717 K CB 0.065 32.571 32.500 0.011 0.000 0.713 717 K HN 0.202 nan 8.250 nan 0.000 0.442 718 E N -1.170 119.070 120.200 0.068 0.000 2.516 718 E HA 0.021 4.371 4.350 0.000 0.000 0.199 718 E C 0.651 177.299 176.600 0.081 0.000 1.069 718 E CA 0.653 57.090 56.400 0.061 0.000 0.876 718 E CB 0.409 30.142 29.700 0.054 0.000 0.843 718 E HN 0.602 nan 8.360 nan 0.000 0.530 719 G N 0.871 109.734 108.800 0.104 0.000 2.141 719 G HA2 -0.326 3.634 3.960 0.000 0.000 0.231 719 G HA3 -0.326 3.634 3.960 0.000 0.000 0.231 719 G C -0.027 174.934 174.900 0.102 0.000 0.984 719 G CA 0.085 45.243 45.100 0.097 0.000 0.660 719 G HN 0.503 nan 8.290 nan 0.000 0.525 720 H N 1.364 120.460 119.070 0.043 0.000 2.972 720 H HA 0.630 5.186 4.556 0.000 0.000 0.343 720 H C 0.692 176.041 175.328 0.034 0.000 1.054 720 H CA 0.632 56.700 56.048 0.034 0.000 1.412 720 H CB 0.442 30.210 29.762 0.011 0.000 1.385 720 H HN 0.279 nan 8.280 nan 0.000 0.600 721 R N 4.039 124.136 120.500 -0.672 0.000 2.707 721 R HA 0.219 4.559 4.340 0.000 0.000 0.272 721 R C -0.546 175.396 176.300 -0.596 0.000 1.011 721 R CA -0.983 54.825 56.100 -0.488 0.000 0.893 721 R CB 1.490 31.707 30.300 -0.138 0.000 1.233 721 R HN 0.729 nan 8.270 nan 0.000 0.464 722 M N 1.510 120.751 119.600 -0.599 0.000 2.248 722 M HA 0.051 4.531 4.480 0.000 0.000 0.337 722 M C 0.060 176.407 176.300 0.078 0.000 1.121 722 M CA 0.359 55.398 55.300 -0.436 0.000 1.155 722 M CB 0.327 32.324 32.600 -1.006 0.000 1.514 722 M HN 0.280 nan 8.290 nan 0.000 0.452 723 D N 2.144 122.614 120.400 0.116 0.000 2.363 723 D HA 0.070 4.711 4.640 0.000 0.000 0.240 723 D C -0.080 176.284 176.300 0.106 0.000 1.236 723 D CA 0.079 54.158 54.000 0.132 0.000 0.927 723 D CB 0.514 41.364 40.800 0.084 0.000 1.150 723 D HN 0.355 nan 8.370 nan 0.000 0.458 724 K N 1.036 121.153 120.400 -0.472 0.000 2.368 724 K HA 0.197 4.517 4.320 0.000 0.000 0.282 724 K C -2.391 174.066 176.600 -0.240 0.000 1.035 724 K CA -1.236 54.562 56.287 -0.815 0.000 0.973 724 K CB 0.353 32.137 32.500 -1.195 0.000 0.957 724 K HN 0.057 nan 8.250 nan 0.000 0.474 725 P HA -0.004 nan 4.420 nan 0.000 0.268 725 P C -1.203 176.014 177.300 -0.138 0.000 1.205 725 P CA -0.162 62.810 63.100 -0.214 0.000 0.771 725 P CB 0.945 32.459 31.700 -0.310 0.000 0.858 726 A N 3.275 126.031 122.820 -0.108 0.000 2.531 726 A HA 0.085 4.405 4.320 0.000 0.000 0.236 726 A C 0.826 178.388 177.584 -0.037 0.000 1.062 726 A CA 0.030 52.024 52.037 -0.072 0.000 0.760 726 A CB -0.676 18.292 19.000 -0.054 0.000 0.995 726 A HN 0.771 nan 8.150 nan 0.000 0.501 727 N N -1.359 117.313 118.700 -0.046 0.000 2.776 727 N HA -0.174 4.566 4.740 0.000 0.000 0.250 727 N C -0.426 175.098 175.510 0.023 0.000 1.112 727 N CA 1.167 54.197 53.050 -0.034 0.000 0.733 727 N CB -1.914 36.583 38.487 0.015 0.000 1.097 727 N HN 0.832 nan 8.380 nan 0.000 0.558 728 C N 1.663 120.950 119.300 -0.022 0.000 2.351 728 C HA 0.542 5.003 4.460 0.000 0.000 0.326 728 C C 1.163 176.100 174.990 -0.087 0.000 1.272 728 C CA -0.003 59.002 59.018 -0.022 0.000 1.650 728 C CB 0.495 28.163 27.740 -0.119 0.000 2.257 728 C HN 0.471 nan 8.230 nan 0.000 0.505 729 T N 2.870 117.389 114.554 -0.058 0.000 2.932 729 T HA 0.040 4.390 4.350 0.000 0.000 0.312 729 T C 1.342 176.024 174.700 -0.031 0.000 1.071 729 T CA 0.170 62.229 62.100 -0.068 0.000 1.128 729 T CB 0.501 69.354 68.868 -0.025 0.000 0.984 729 T HN 0.872 nan 8.240 nan 0.000 0.549 730 N N 1.420 120.113 118.700 -0.012 0.000 2.223 730 N HA -0.231 4.509 4.740 0.000 0.000 0.185 730 N C 1.616 177.151 175.510 0.040 0.000 1.016 730 N CA 1.822 54.900 53.050 0.047 0.000 0.863 730 N CB -0.223 38.282 38.487 0.029 0.000 0.983 730 N HN 0.923 nan 8.380 nan 0.000 0.429 731 E N 0.476 120.677 120.200 0.002 0.000 2.085 731 E HA -0.144 4.206 4.350 0.000 0.000 0.194 731 E C 2.195 178.774 176.600 -0.035 0.000 0.994 731 E CA 0.824 57.217 56.400 -0.012 0.000 0.801 731 E CB -0.026 29.671 29.700 -0.005 0.000 0.743 731 E HN 0.437 nan 8.360 nan 0.000 0.453 732 L N -0.171 121.020 121.223 -0.055 0.000 2.179 732 L HA -0.108 4.232 4.340 0.000 0.000 0.208 732 L C 2.437 179.241 176.870 -0.110 0.000 1.096 732 L CA 0.682 55.449 54.840 -0.122 0.000 0.779 732 L CB -0.341 41.536 42.059 -0.303 0.000 0.922 732 L HN 0.256 nan 8.230 nan 0.000 0.443 733 Y N 0.094 120.284 120.300 -0.182 0.000 2.293 733 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 733 Y C 2.492 178.284 175.900 -0.180 0.000 1.137 733 Y CA 1.242 59.246 58.100 -0.161 0.000 1.202 733 Y CB 0.034 38.440 38.460 -0.090 0.000 0.990 733 Y HN 0.064 nan 8.280 nan 0.000 0.537 734 M N -0.564 118.899 119.600 -0.229 0.000 2.229 734 M HA -0.198 4.282 4.480 0.000 0.000 0.264 734 M C 2.336 178.454 176.300 -0.303 0.000 1.063 734 M CA 1.462 56.592 55.300 -0.284 0.000 1.114 734 M CB -1.124 31.399 32.600 -0.128 0.000 1.387 734 M HN 0.495 nan 8.290 nan 0.000 0.420 735 M N -0.187 119.271 119.600 -0.237 0.000 2.117 735 M HA -0.223 4.257 4.480 0.000 0.000 0.262 735 M C 2.114 178.188 176.300 -0.375 0.000 1.065 735 M CA 1.580 56.755 55.300 -0.209 0.000 1.114 735 M CB -0.037 32.502 32.600 -0.101 0.000 1.361 735 M HN 0.155 nan 8.290 nan 0.000 0.408 736 M N -0.441 118.832 119.600 -0.545 0.000 2.080 736 M HA -0.211 4.269 4.480 0.000 0.000 0.260 736 M C 2.104 177.524 176.300 -1.466 0.000 1.068 736 M CA 1.490 56.166 55.300 -1.040 0.000 1.109 736 M CB -0.526 31.448 32.600 -1.043 0.000 1.342 736 M HN 0.188 nan 8.290 nan 0.000 0.405 737 R N 0.566 120.450 120.500 -1.028 0.000 2.096 737 R HA -0.106 4.235 4.340 0.000 0.000 0.235 737 R C 1.584 177.641 176.300 -0.405 0.000 1.127 737 R CA 1.261 56.977 56.100 -0.641 0.000 0.968 737 R CB -1.128 28.872 30.300 -0.501 0.000 0.861 737 R HN 0.439 nan 8.270 nan 0.000 0.440 738 D N 0.220 120.416 120.400 -0.339 0.000 2.117 738 D HA -0.124 4.516 4.640 0.000 0.000 0.197 738 D C 1.905 178.122 176.300 -0.139 0.000 0.987 738 D CA 0.937 54.853 54.000 -0.140 0.000 0.829 738 D CB -0.307 40.422 40.800 -0.117 0.000 0.961 738 D HN 0.156 nan 8.370 nan 0.000 0.460 739 C N 0.267 119.364 119.300 -0.338 0.000 2.422 739 C HA -0.123 4.337 4.460 0.000 0.000 0.279 739 C C 1.532 176.384 174.990 -0.230 0.000 1.305 739 C CA -0.053 58.788 59.018 -0.294 0.000 1.757 739 C CB -0.903 26.585 27.740 -0.419 0.000 1.962 739 C HN 0.435 nan 8.230 nan 0.000 0.499 740 W N 0.701 121.738 121.300 -0.440 0.000 3.314 740 W HA 0.286 4.946 4.660 0.000 0.000 0.419 740 W C 0.821 177.219 176.519 -0.200 0.000 1.021 740 W CA -0.702 56.134 57.345 -0.848 0.000 1.935 740 W CB -1.707 27.128 29.460 -1.043 0.000 1.008 740 W HN 0.435 nan 8.180 nan 0.000 0.803 741 H N 0.545 119.717 119.070 0.169 0.000 2.764 741 H HA 0.227 4.783 4.556 0.000 0.000 0.341 741 H C 1.309 176.854 175.328 0.362 0.000 1.072 741 H CA 0.876 57.043 56.048 0.199 0.000 1.444 741 H CB 1.540 31.361 29.762 0.099 0.000 1.458 741 H HN 0.143 nan 8.280 nan 0.000 0.572 742 A N 5.221 128.296 122.820 0.425 0.000 1.883 742 A HA -0.105 4.215 4.320 0.000 0.000 0.217 742 A C 0.998 178.750 177.584 0.280 0.000 1.186 742 A CA 1.067 53.315 52.037 0.353 0.000 0.624 742 A CB -0.300 18.840 19.000 0.233 0.000 0.822 742 A HN 0.396 nan 8.150 nan 0.000 0.444 743 V N 0.965 121.064 119.914 0.308 0.000 2.432 743 V HA 0.139 4.259 4.120 0.000 0.000 0.271 743 V C -1.490 174.667 176.094 0.105 0.000 1.046 743 V CA -0.894 61.495 62.300 0.147 0.000 0.945 743 V CB 1.090 32.960 31.823 0.078 0.000 0.992 743 V HN 0.238 nan 8.190 nan 0.000 0.471 744 P HA -0.156 nan 4.420 nan 0.000 0.216 744 P C 1.720 179.020 177.300 0.001 0.000 1.153 744 P CA 1.658 64.784 63.100 0.043 0.000 0.858 744 P CB 0.102 31.802 31.700 -0.000 0.000 0.789 745 S N -1.292 114.395 115.700 -0.022 0.000 2.507 745 S HA -0.120 4.350 4.470 0.000 0.000 0.235 745 S C 1.620 176.162 174.600 -0.097 0.000 0.988 745 S CA 0.733 58.906 58.200 -0.044 0.000 0.944 745 S CB -0.953 62.227 63.200 -0.033 0.000 0.762 745 S HN 0.285 nan 8.310 nan 0.000 0.526 746 Q N 0.163 119.864 119.800 -0.164 0.000 2.282 746 Q HA 0.260 4.600 4.340 0.000 0.000 0.206 746 Q C 0.087 175.932 176.000 -0.258 0.000 0.878 746 Q CA -0.079 55.514 55.803 -0.350 0.000 0.944 746 Q CB 0.432 28.657 28.738 -0.854 0.000 1.100 746 Q HN 0.516 nan 8.270 nan 0.000 0.509 747 R N 1.805 122.252 120.500 -0.089 0.000 2.536 747 R HA 0.310 4.650 4.340 0.000 0.000 0.279 747 R C -2.268 173.982 176.300 -0.084 0.000 1.001 747 R CA -1.811 54.272 56.100 -0.029 0.000 1.027 747 R CB 0.431 30.749 30.300 0.031 0.000 1.096 747 R HN -0.029 nan 8.270 nan 0.000 0.502 748 P HA 0.004 nan 4.420 nan 0.000 0.273 748 P C -0.541 176.640 177.300 -0.198 0.000 1.250 748 P CA -0.253 62.771 63.100 -0.127 0.000 0.793 748 P CB 0.607 32.236 31.700 -0.118 0.000 1.011 749 T N -2.929 111.518 114.554 -0.178 0.000 2.943 749 T HA 0.333 4.683 4.350 0.000 0.000 0.284 749 T C 1.018 175.568 174.700 -0.250 0.000 1.015 749 T CA -0.453 61.517 62.100 -0.217 0.000 1.042 749 T CB 0.192 69.004 68.868 -0.093 0.000 1.055 749 T HN 0.076 nan 8.240 nan 0.000 0.500 750 F N 0.429 120.307 119.950 -0.120 0.000 2.250 750 F HA 0.088 4.615 4.527 0.000 0.000 0.301 750 F C 2.493 178.207 175.800 -0.143 0.000 1.077 750 F CA 1.054 58.938 58.000 -0.194 0.000 1.348 750 F CB -0.443 38.428 39.000 -0.214 0.000 1.040 750 F HN 0.661 nan 8.300 nan 0.000 0.509 751 K N 0.349 120.782 120.400 0.054 0.000 2.057 751 K HA -0.197 4.123 4.320 0.000 0.000 0.206 751 K C 1.984 178.596 176.600 0.019 0.000 1.050 751 K CA 1.468 57.774 56.287 0.032 0.000 0.935 751 K CB -0.133 32.377 32.500 0.016 0.000 0.715 751 K HN 0.303 nan 8.250 nan 0.000 0.439 752 Q N 0.468 120.261 119.800 -0.011 0.000 2.084 752 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 752 Q C 2.265 178.263 176.000 -0.002 0.000 0.978 752 Q CA 1.399 57.194 55.803 -0.013 0.000 0.844 752 Q CB -0.078 28.637 28.738 -0.040 0.000 0.898 752 Q HN 0.338 nan 8.270 nan 0.000 0.426 753 L N -0.095 121.113 121.223 -0.027 0.000 2.046 753 L HA -0.181 4.159 4.340 0.000 0.000 0.208 753 L C 2.389 179.300 176.870 0.068 0.000 1.077 753 L CA 0.744 55.582 54.840 -0.003 0.000 0.747 753 L CB -0.530 41.470 42.059 -0.098 0.000 0.896 753 L HN 0.091 nan 8.230 nan 0.000 0.432 754 V N 0.002 119.954 119.914 0.063 0.000 2.287 754 V HA -0.292 3.828 4.120 0.000 0.000 0.248 754 V C 2.416 178.633 176.094 0.204 0.000 1.053 754 V CA 1.895 64.275 62.300 0.133 0.000 1.027 754 V CB -0.452 31.415 31.823 0.074 0.000 0.646 754 V HN 0.469 nan 8.190 nan 0.000 0.447 755 E N -0.174 120.097 120.200 0.119 0.000 2.031 755 E HA -0.239 4.111 4.350 0.000 0.000 0.193 755 E C 2.004 178.653 176.600 0.082 0.000 0.994 755 E CA 1.600 58.057 56.400 0.095 0.000 0.800 755 E CB -0.251 29.482 29.700 0.055 0.000 0.752 755 E HN 0.599 nan 8.360 nan 0.000 0.447 756 D N 0.890 121.332 120.400 0.069 0.000 2.092 756 D HA -0.157 4.483 4.640 0.000 0.000 0.193 756 D C 2.081 178.429 176.300 0.079 0.000 0.994 756 D CA 0.911 54.945 54.000 0.056 0.000 0.828 756 D CB -0.367 40.458 40.800 0.041 0.000 0.963 756 D HN 0.094 nan 8.370 nan 0.000 0.450 757 L N 0.389 121.696 121.223 0.139 0.000 2.079 757 L HA -0.209 4.131 4.340 0.000 0.000 0.210 757 L C 2.098 179.020 176.870 0.087 0.000 1.081 757 L CA 1.272 56.224 54.840 0.187 0.000 0.752 757 L CB -0.388 41.880 42.059 0.349 0.000 0.896 757 L HN 0.023 nan 8.230 nan 0.000 0.433 758 D N -0.031 120.407 120.400 0.064 0.000 2.144 758 D HA -0.233 4.407 4.640 0.000 0.000 0.199 758 D C 2.339 178.562 176.300 -0.129 0.000 0.984 758 D CA 1.198 55.083 54.000 -0.193 0.000 0.834 758 D CB 0.082 40.863 40.800 -0.032 0.000 0.955 758 D HN 0.073 nan 8.370 nan 0.000 0.465 759 R N -0.043 120.437 120.500 -0.034 0.000 2.062 759 R HA -0.025 4.315 4.340 0.000 0.000 0.229 759 R C 2.475 178.766 176.300 -0.015 0.000 1.128 759 R CA 1.072 57.160 56.100 -0.022 0.000 0.960 759 R CB -0.310 29.991 30.300 0.001 0.000 0.855 759 R HN 0.268 nan 8.270 nan 0.000 0.432 760 I N 1.236 121.810 120.570 0.007 0.000 2.264 760 I HA -0.299 3.871 4.170 0.000 0.000 0.248 760 I C 2.336 178.467 176.117 0.024 0.000 1.111 760 I CA 0.756 62.074 61.300 0.030 0.000 1.382 760 I CB -0.267 37.766 38.000 0.055 0.000 1.060 760 I HN 0.255 nan 8.210 nan 0.000 0.418 761 L N 0.315 121.524 121.223 -0.024 0.000 2.056 761 L HA -0.152 4.188 4.340 0.000 0.000 0.207 761 L C 2.455 179.297 176.870 -0.047 0.000 1.078 761 L CA 2.071 56.881 54.840 -0.051 0.000 0.749 761 L CB -0.867 41.087 42.059 -0.176 0.000 0.901 761 L HN 0.114 nan 8.230 nan 0.000 0.433 762 T N -0.024 114.490 114.554 -0.067 0.000 2.708 762 T HA -0.144 4.206 4.350 0.000 0.000 0.266 762 T C 1.884 176.576 174.700 -0.013 0.000 1.037 762 T CA 1.797 63.870 62.100 -0.046 0.000 1.146 762 T CB -0.322 68.516 68.868 -0.050 0.000 0.865 762 T HN 0.310 nan 8.240 nan 0.000 0.435 763 L N 0.721 121.944 121.223 -0.001 0.000 2.362 763 L HA 0.001 4.341 4.340 0.000 0.000 0.219 763 L C 1.406 178.295 176.870 0.032 0.000 1.134 763 L CA 0.479 55.327 54.840 0.013 0.000 0.807 763 L CB -0.843 41.225 42.059 0.015 0.000 0.927 763 L HN 0.211 nan 8.230 nan 0.000 0.447 764 T N 0.000 114.583 114.554 0.048 0.000 3.816 764 T HA 0.000 4.350 4.350 0.000 0.000 0.228 764 T CA 0.000 62.153 62.100 0.088 0.000 1.349 764 T CB 0.000 68.960 68.868 0.153 0.000 0.612 764 T HN 0.000 nan 8.240 nan 0.000 0.658