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 2psq_1_A DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL GEGCFGQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVEYA DATA SEQUENCE SKGNLREYLR ARRPPXXXXX XXXXXXPEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTT 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 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.871 176.870 0.002 0.000 1.165 468 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 468 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 469 P HA 0.333 nan 4.420 nan 0.000 0.270 469 P C -0.953 176.361 177.300 0.023 0.000 1.216 469 P CA 0.330 63.437 63.100 0.013 0.000 0.788 469 P CB 0.353 32.062 31.700 0.014 0.000 0.883 470 E N 0.891 121.108 120.200 0.028 0.000 2.109 470 E HA 0.316 4.656 4.350 -0.016 0.000 0.278 470 E C -0.785 175.849 176.600 0.057 0.000 0.954 470 E CA -0.609 55.813 56.400 0.038 0.000 0.779 470 E CB 0.621 30.337 29.700 0.026 0.000 1.093 470 E HN 0.462 nan 8.360 nan 0.000 0.401 471 D N 3.643 124.095 120.400 0.087 0.000 2.432 471 D HA 0.330 4.960 4.640 -0.016 0.000 0.265 471 D C -1.975 174.408 176.300 0.138 0.000 1.160 471 D CA -2.269 51.810 54.000 0.130 0.000 0.911 471 D CB 1.747 42.664 40.800 0.194 0.000 1.052 471 D HN 0.113 nan 8.370 nan 0.000 0.508 472 P HA -0.211 nan 4.420 nan 0.000 0.216 472 P C 1.301 178.609 177.300 0.012 0.000 1.154 472 P CA 1.246 64.371 63.100 0.041 0.000 0.865 472 P CB 0.304 32.013 31.700 0.014 0.000 0.789 473 K N -1.699 118.680 120.400 -0.035 0.000 2.160 473 K HA -0.177 4.133 4.320 -0.016 0.000 0.206 473 K C 1.268 177.648 176.600 -0.366 0.000 1.047 473 K CA 1.592 57.733 56.287 -0.243 0.000 0.930 473 K CB -0.373 31.912 32.500 -0.358 0.000 0.720 473 K HN 0.229 nan 8.250 nan 0.000 0.450 474 W N 0.730 122.056 121.300 0.043 0.000 2.940 474 W HA 0.214 4.864 4.660 -0.016 0.000 0.297 474 W C 0.098 176.674 176.519 0.096 0.000 1.149 474 W CA -0.781 56.599 57.345 0.059 0.000 1.564 474 W CB 0.292 29.774 29.460 0.038 0.000 1.010 474 W HN -0.042 nan 8.180 nan 0.000 0.578 475 E N 1.420 121.783 120.200 0.271 0.000 2.529 475 E HA 0.012 4.353 4.350 -0.016 0.000 0.259 475 E C -1.122 175.626 176.600 0.247 0.000 0.966 475 E CA 0.309 56.837 56.400 0.213 0.000 0.937 475 E CB 0.031 29.803 29.700 0.119 0.000 0.923 475 E HN -0.018 nan 8.360 nan 0.000 0.468 476 F N 6.408 126.414 119.950 0.094 0.000 2.529 476 F HA 0.479 4.997 4.527 -0.015 0.000 0.320 476 F C -2.223 173.617 175.800 0.066 0.000 1.118 476 F CA -2.653 55.394 58.000 0.078 0.000 0.915 476 F CB 1.689 40.747 39.000 0.097 0.000 1.161 476 F HN 0.365 nan 8.300 nan 0.000 0.445 477 P HA 0.123 nan 4.420 nan 0.000 0.267 477 P C 0.023 177.204 177.300 -0.199 0.000 1.209 477 P CA 0.088 62.974 63.100 -0.356 0.000 0.763 477 P CB 0.988 32.437 31.700 -0.417 0.000 0.816 478 R N 2.353 122.846 120.500 -0.012 0.000 2.105 478 R HA -0.136 4.194 4.340 -0.016 0.000 0.239 478 R C 1.606 177.953 176.300 0.080 0.000 1.135 478 R CA 1.946 58.107 56.100 0.102 0.000 0.967 478 R CB -0.310 30.032 30.300 0.070 0.000 0.861 478 R HN 0.626 nan 8.270 nan 0.000 0.442 479 D N 0.227 120.627 120.400 -0.000 0.000 2.348 479 D HA -0.125 4.506 4.640 -0.016 0.000 0.216 479 D C 0.776 177.079 176.300 0.004 0.000 0.970 479 D CA 0.695 54.696 54.000 0.002 0.000 0.889 479 D CB 0.017 40.803 40.800 -0.024 0.000 0.912 479 D HN 0.050 nan 8.370 nan 0.000 0.524 480 K N 0.166 120.550 120.400 -0.027 0.000 2.446 480 K HA 0.214 4.524 4.320 -0.016 0.000 0.203 480 K C 0.018 176.782 176.600 0.273 0.000 1.027 480 K CA -0.384 55.921 56.287 0.031 0.000 1.166 480 K CB 0.546 32.919 32.500 -0.213 0.000 0.869 480 K HN 0.185 nan 8.250 nan 0.000 0.504 481 L N 0.041 121.410 121.223 0.243 0.000 2.385 481 L HA 0.371 4.702 4.340 -0.016 0.000 0.273 481 L C -1.026 175.910 176.870 0.110 0.000 0.990 481 L CA 0.009 54.990 54.840 0.235 0.000 0.821 481 L CB 2.324 44.567 42.059 0.307 0.000 1.279 481 L HN -0.132 nan 8.230 nan 0.000 0.412 482 T N 5.933 120.518 114.554 0.051 0.000 2.991 482 T HA 0.454 4.795 4.350 -0.016 0.000 0.347 482 T C -0.112 174.569 174.700 -0.031 0.000 1.122 482 T CA -0.430 61.678 62.100 0.014 0.000 1.062 482 T CB 0.098 68.972 68.868 0.009 0.000 1.043 482 T HN 0.437 nan 8.240 nan 0.000 0.491 483 L N 2.501 123.693 121.223 -0.050 0.000 2.559 483 L HA 0.370 4.701 4.340 -0.016 0.000 0.282 483 L C 1.263 178.090 176.870 -0.071 0.000 1.232 483 L CA 0.071 54.855 54.840 -0.094 0.000 0.885 483 L CB -0.018 41.972 42.059 -0.114 0.000 1.131 483 L HN 0.689 nan 8.230 nan 0.000 0.498 484 G N 2.567 111.315 108.800 -0.085 0.000 3.122 484 G HA2 0.413 4.364 3.960 -0.016 0.000 0.180 484 G HA3 0.413 4.364 3.960 -0.016 0.000 0.180 484 G C -0.867 173.997 174.900 -0.060 0.000 1.279 484 G CA -0.780 44.278 45.100 -0.070 0.000 0.987 484 G HN 0.672 nan 8.290 nan 0.000 0.589 485 K N 0.276 120.646 120.400 -0.050 0.000 2.319 485 K HA 0.313 4.624 4.320 -0.016 0.000 0.265 485 K C -2.607 173.975 176.600 -0.030 0.000 1.000 485 K CA -0.806 55.461 56.287 -0.033 0.000 0.943 485 K CB 0.664 33.151 32.500 -0.021 0.000 0.950 485 K HN 0.015 nan 8.250 nan 0.000 0.485 486 P HA -0.013 nan 4.420 nan 0.000 0.266 486 P C -0.926 176.374 177.300 -0.001 0.000 1.195 486 P CA 0.170 63.260 63.100 -0.017 0.000 0.768 486 P CB 0.453 32.143 31.700 -0.017 0.000 0.838 487 L N 2.161 123.387 121.223 0.005 0.000 2.354 487 L HA 0.705 5.035 4.340 -0.016 0.000 0.269 487 L C 0.959 177.834 176.870 0.009 0.000 1.005 487 L CA -0.402 54.455 54.840 0.028 0.000 0.819 487 L CB 1.605 43.701 42.059 0.061 0.000 1.311 487 L HN 0.689 nan 8.230 nan 0.000 0.423 488 G N 1.936 110.741 108.800 0.008 0.000 2.693 488 G HA2 -0.273 3.678 3.960 -0.016 0.000 0.226 488 G HA3 -0.273 3.678 3.960 -0.016 0.000 0.226 488 G C 0.214 175.095 174.900 -0.032 0.000 1.354 488 G CA 0.446 45.539 45.100 -0.011 0.000 0.873 488 G HN 0.746 nan 8.290 nan 0.000 0.562 489 E N -0.217 119.947 120.200 -0.060 0.000 2.216 489 E HA 0.376 4.716 4.350 -0.016 0.000 0.192 489 E C 1.900 178.432 176.600 -0.114 0.000 0.973 489 E CA 1.755 58.105 56.400 -0.084 0.000 0.851 489 E CB -0.301 29.336 29.700 -0.106 0.000 0.804 489 E HN 2.309 nan 8.360 nan 0.000 0.477 490 G N -0.450 108.263 108.800 -0.144 0.000 2.204 490 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.244 490 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.244 490 G C 0.800 175.559 174.900 -0.234 0.000 1.062 490 G CA 0.259 45.271 45.100 -0.147 0.000 0.798 490 G HN 0.355 nan 8.290 nan 0.000 0.496 491 C N -0.912 118.111 119.300 -0.463 0.000 2.544 491 C HA 0.261 4.712 4.460 -0.016 0.000 0.280 491 C C 2.027 176.657 174.990 -0.600 0.000 1.295 491 C CA 1.502 60.100 59.018 -0.701 0.000 1.702 491 C CB -0.972 25.977 27.740 -1.319 0.000 2.090 491 C HN 0.551 nan 8.230 nan 0.000 0.493 492 F N 1.038 120.986 119.950 -0.004 0.000 2.695 492 F HA 0.493 5.011 4.527 -0.015 0.000 0.303 492 F C 1.094 176.893 175.800 -0.002 0.000 1.091 492 F CA 0.075 58.071 58.000 -0.005 0.000 1.300 492 F CB -0.737 38.255 39.000 -0.013 0.000 1.071 492 F HN 0.322 nan 8.300 nan 0.000 0.578 493 G N -0.081 108.743 108.800 0.041 0.000 2.441 493 G HA2 0.389 4.339 3.960 -0.016 0.000 0.294 493 G HA3 0.389 4.339 3.960 -0.016 0.000 0.294 493 G C -2.138 172.762 174.900 0.001 0.000 1.393 493 G CA -0.911 44.215 45.100 0.043 0.000 0.796 493 G HN -0.027 nan 8.290 nan 0.000 0.494 494 Q N -0.045 119.763 119.800 0.013 0.000 2.333 494 Q HA 0.651 4.982 4.340 -0.016 0.000 0.268 494 Q C -1.468 174.531 176.000 -0.003 0.000 1.007 494 Q CA -0.635 55.167 55.803 -0.002 0.000 0.810 494 Q CB 2.056 30.797 28.738 0.005 0.000 1.264 494 Q HN 0.425 nan 8.270 nan 0.000 0.452 495 V N 4.850 124.757 119.914 -0.012 0.000 2.531 495 V HA 0.579 4.690 4.120 -0.016 0.000 0.301 495 V C -0.330 175.750 176.094 -0.024 0.000 1.034 495 V CA -0.654 61.639 62.300 -0.013 0.000 0.865 495 V CB 1.652 33.480 31.823 0.009 0.000 0.995 495 V HN 0.668 nan 8.190 nan 0.000 0.424 496 V N 2.280 122.165 119.914 -0.049 0.000 3.001 496 V HA 0.695 4.805 4.120 -0.016 0.000 0.314 496 V C -0.258 175.795 176.094 -0.069 0.000 1.099 496 V CA -0.980 61.285 62.300 -0.059 0.000 0.989 496 V CB 2.079 33.849 31.823 -0.089 0.000 1.040 496 V HN 0.863 nan 8.190 nan 0.000 0.434 497 M N 2.317 121.869 119.600 -0.080 0.000 2.228 497 M HA 0.753 5.223 4.480 -0.016 0.000 0.326 497 M C -0.126 176.075 176.300 -0.166 0.000 1.122 497 M CA 0.239 55.447 55.300 -0.153 0.000 1.161 497 M CB 1.293 33.775 32.600 -0.197 0.000 1.437 497 M HN 1.327 nan 8.290 nan 0.000 0.465 498 A N 2.470 125.168 122.820 -0.203 0.000 2.601 498 A HA 0.595 4.906 4.320 -0.016 0.000 0.291 498 A C -1.777 175.719 177.584 -0.146 0.000 1.075 498 A CA -0.837 51.108 52.037 -0.152 0.000 0.671 498 A CB 1.507 20.426 19.000 -0.135 0.000 1.277 498 A HN 0.652 nan 8.150 nan 0.000 0.417 499 E N 0.694 120.840 120.200 -0.090 0.000 2.113 499 E HA 0.569 4.909 4.350 -0.016 0.000 0.273 499 E C -0.573 176.021 176.600 -0.011 0.000 0.924 499 E CA -0.290 56.074 56.400 -0.060 0.000 0.764 499 E CB 1.771 31.449 29.700 -0.038 0.000 1.104 499 E HN 0.872 nan 8.360 nan 0.000 0.406 500 A N 3.396 126.201 122.820 -0.026 0.000 2.258 500 A HA 0.419 4.729 4.320 -0.016 0.000 0.316 500 A C -0.140 177.515 177.584 0.118 0.000 1.279 500 A CA -0.663 51.387 52.037 0.023 0.000 0.876 500 A CB 0.650 19.492 19.000 -0.265 0.000 1.170 500 A HN 0.353 nan 8.150 nan 0.000 0.520 501 V N 2.879 122.942 119.914 0.249 0.000 2.405 501 V HA 0.484 4.595 4.120 -0.016 0.000 0.264 501 V C 1.360 177.613 176.094 0.265 0.000 1.048 501 V CA 1.292 63.705 62.300 0.188 0.000 0.966 501 V CB 0.322 32.218 31.823 0.122 0.000 1.015 501 V HN 1.800 nan 8.190 nan 0.000 0.477 502 G N 4.918 113.825 108.800 0.179 0.000 2.147 502 G HA2 -0.263 3.687 3.960 -0.016 0.000 0.244 502 G HA3 -0.263 3.687 3.960 -0.016 0.000 0.244 502 G C 0.608 175.673 174.900 0.276 0.000 1.005 502 G CA 0.353 45.562 45.100 0.180 0.000 0.713 502 G HN 0.752 nan 8.290 nan 0.000 0.515 503 I N 0.544 121.231 120.570 0.195 0.000 2.493 503 I HA 0.116 4.276 4.170 -0.016 0.000 0.254 503 I C 1.001 177.144 176.117 0.043 0.000 1.160 503 I CA 0.960 62.282 61.300 0.036 0.000 1.445 503 I CB 0.159 37.988 38.000 -0.285 0.000 1.086 503 I HN 0.207 nan 8.210 nan 0.000 0.433 504 D N 0.658 121.083 120.400 0.041 0.000 2.428 504 D HA 0.202 4.833 4.640 -0.016 0.000 0.221 504 D C 1.404 177.726 176.300 0.035 0.000 1.123 504 D CA 0.456 54.470 54.000 0.023 0.000 0.869 504 D CB 1.205 42.013 40.800 0.013 0.000 1.032 504 D HN 0.247 nan 8.370 nan 0.000 0.506 505 K N 3.249 123.667 120.400 0.029 0.000 2.189 505 K HA -0.200 4.110 4.320 -0.016 0.000 0.207 505 K C 1.257 177.865 176.600 0.013 0.000 1.046 505 K CA 1.754 58.055 56.287 0.023 0.000 0.928 505 K CB -0.543 31.957 32.500 0.000 0.000 0.720 505 K HN 0.524 nan 8.250 nan 0.000 0.458 506 D N -0.550 119.854 120.400 0.006 0.000 2.348 506 D HA 0.004 4.635 4.640 -0.016 0.000 0.216 506 D C 0.044 176.349 176.300 0.008 0.000 0.970 506 D CA 0.863 54.865 54.000 0.003 0.000 0.889 506 D CB 0.295 41.094 40.800 -0.002 0.000 0.912 506 D HN 0.320 nan 8.370 nan 0.000 0.524 507 K N -0.037 120.373 120.400 0.016 0.000 2.954 507 K HA 0.229 4.540 4.320 -0.016 0.000 0.171 507 K C -2.019 174.600 176.600 0.031 0.000 1.079 507 K CA -1.543 54.755 56.287 0.019 0.000 0.908 507 K CB 1.895 34.406 32.500 0.018 0.000 1.142 507 K HN -0.205 nan 8.250 nan 0.000 0.613 508 P HA -0.220 nan 4.420 nan 0.000 0.218 508 P C 0.417 177.738 177.300 0.035 0.000 1.146 508 P CA 1.183 64.303 63.100 0.033 0.000 0.820 508 P CB 0.372 32.082 31.700 0.017 0.000 0.778 509 K N -1.415 119.002 120.400 0.028 0.000 2.387 509 K HA 0.167 4.478 4.320 -0.016 0.000 0.203 509 K C 0.246 176.864 176.600 0.029 0.000 1.030 509 K CA 0.204 56.506 56.287 0.025 0.000 1.099 509 K CB 0.560 33.069 32.500 0.015 0.000 0.863 509 K HN 0.236 nan 8.250 nan 0.000 0.529 510 E N 1.044 121.264 120.200 0.034 0.000 2.249 510 E HA 0.329 4.669 4.350 -0.016 0.000 0.280 510 E C -0.659 175.964 176.600 0.038 0.000 1.016 510 E CA -0.386 56.032 56.400 0.029 0.000 0.830 510 E CB 1.751 31.464 29.700 0.022 0.000 1.081 510 E HN 0.044 nan 8.360 nan 0.000 0.395 511 A N 3.099 125.936 122.820 0.027 0.000 2.276 511 A HA 0.425 4.735 4.320 -0.016 0.000 0.300 511 A C -0.243 177.343 177.584 0.004 0.000 1.235 511 A CA -0.566 51.485 52.037 0.024 0.000 0.867 511 A CB 0.453 19.461 19.000 0.014 0.000 1.137 511 A HN 0.322 nan 8.150 nan 0.000 0.527 512 V N 2.910 122.820 119.914 -0.007 0.000 2.435 512 V HA 0.306 4.416 4.120 -0.016 0.000 0.290 512 V C 0.537 176.595 176.094 -0.059 0.000 1.030 512 V CA -0.427 61.858 62.300 -0.025 0.000 0.881 512 V CB 1.782 33.589 31.823 -0.027 0.000 0.983 512 V HN 0.910 nan 8.190 nan 0.000 0.445 513 T N 5.486 119.998 114.554 -0.070 0.000 2.799 513 T HA 0.426 4.766 4.350 -0.016 0.000 0.296 513 T C 0.015 174.636 174.700 -0.131 0.000 0.947 513 T CA 0.013 62.015 62.100 -0.163 0.000 1.141 513 T CB 0.583 69.299 68.868 -0.252 0.000 0.891 513 T HN 0.724 nan 8.240 nan 0.000 0.533 514 V N 0.492 120.310 119.914 -0.160 0.000 3.156 514 V HA 1.035 5.145 4.120 -0.016 0.000 0.311 514 V C -0.503 175.549 176.094 -0.069 0.000 1.208 514 V CA -1.627 60.632 62.300 -0.068 0.000 1.063 514 V CB 1.689 33.455 31.823 -0.095 0.000 1.098 514 V HN 0.891 nan 8.190 nan 0.000 0.452 515 A N 0.576 123.408 122.820 0.020 0.000 2.337 515 A HA 0.888 5.199 4.320 -0.016 0.000 0.329 515 A C -0.778 176.793 177.584 -0.022 0.000 1.146 515 A CA -0.678 51.379 52.037 0.033 0.000 0.800 515 A CB 1.564 20.636 19.000 0.120 0.000 1.220 515 A HN 1.417 nan 8.150 nan 0.000 0.472 516 V N 2.711 122.591 119.914 -0.055 0.000 2.531 516 V HA 0.365 4.475 4.120 -0.016 0.000 0.301 516 V C -0.251 175.808 176.094 -0.058 0.000 1.034 516 V CA -0.712 61.536 62.300 -0.086 0.000 0.865 516 V CB 1.618 33.315 31.823 -0.210 0.000 0.995 516 V HN 0.887 nan 8.190 nan 0.000 0.424 517 K N 6.531 126.927 120.400 -0.008 0.000 2.185 517 K HA 0.834 5.145 4.320 -0.016 0.000 0.269 517 K C -0.431 176.209 176.600 0.065 0.000 0.987 517 K CA -0.386 55.915 56.287 0.023 0.000 0.865 517 K CB 1.729 34.251 32.500 0.037 0.000 1.090 517 K HN 0.843 nan 8.250 nan 0.000 0.450 518 M N 0.544 120.186 119.600 0.071 0.000 2.843 518 M HA 0.459 4.929 4.480 -0.016 0.000 0.273 518 M C -1.480 174.875 176.300 0.091 0.000 1.286 518 M CA -1.145 54.236 55.300 0.136 0.000 0.807 518 M CB 1.027 33.758 32.600 0.217 0.000 1.684 518 M HN 0.281 nan 8.290 nan 0.000 0.458 519 L N 1.894 123.174 121.223 0.095 0.000 2.371 519 L HA 0.444 4.774 4.340 -0.016 0.000 0.272 519 L C 0.218 177.121 176.870 0.055 0.000 1.124 519 L CA -0.566 54.312 54.840 0.065 0.000 0.816 519 L CB 0.890 42.981 42.059 0.053 0.000 1.129 519 L HN 0.690 nan 8.230 nan 0.000 0.448 520 K N 0.789 121.213 120.400 0.040 0.000 2.149 520 K HA -0.025 4.286 4.320 -0.016 0.000 0.245 520 K C 0.564 177.180 176.600 0.028 0.000 1.024 520 K CA -0.448 55.855 56.287 0.027 0.000 0.899 520 K CB 0.495 33.004 32.500 0.016 0.000 1.038 520 K HN 0.498 nan 8.250 nan 0.000 0.496 521 D N 1.169 121.582 120.400 0.022 0.000 2.182 521 D HA -0.157 4.473 4.640 -0.016 0.000 0.201 521 D C 0.455 176.766 176.300 0.018 0.000 0.986 521 D CA 1.371 55.383 54.000 0.020 0.000 0.847 521 D CB 0.029 40.838 40.800 0.015 0.000 0.942 521 D HN 0.562 nan 8.370 nan 0.000 0.467 522 D N -0.670 119.741 120.400 0.018 0.000 2.615 522 D HA 0.282 4.913 4.640 -0.016 0.000 0.236 522 D C 0.011 176.325 176.300 0.023 0.000 1.233 522 D CA -0.466 53.545 54.000 0.018 0.000 0.829 522 D CB -0.371 40.438 40.800 0.016 0.000 1.024 522 D HN 0.149 nan 8.370 nan 0.000 0.490 523 A N 0.590 123.425 122.820 0.025 0.000 2.448 523 A HA 0.496 4.807 4.320 -0.016 0.000 0.239 523 A C 0.929 178.526 177.584 0.023 0.000 1.080 523 A CA 0.051 52.105 52.037 0.029 0.000 0.779 523 A CB 0.091 19.109 19.000 0.031 0.000 1.026 523 A HN 0.424 nan 8.150 nan 0.000 0.499 524 T N -1.775 112.793 114.554 0.023 0.000 2.923 524 T HA 0.393 4.733 4.350 -0.016 0.000 0.281 524 T C 0.932 175.639 174.700 0.011 0.000 0.995 524 T CA 0.182 62.291 62.100 0.016 0.000 0.985 524 T CB 1.205 70.082 68.868 0.015 0.000 1.114 524 T HN 0.750 nan 8.240 nan 0.000 0.548 525 E N 0.133 120.337 120.200 0.006 0.000 2.085 525 E HA -0.194 4.147 4.350 -0.016 0.000 0.194 525 E C 1.873 178.472 176.600 -0.000 0.000 0.994 525 E CA 0.920 57.321 56.400 0.002 0.000 0.801 525 E CB -0.045 29.654 29.700 -0.001 0.000 0.743 525 E HN 0.494 nan 8.360 nan 0.000 0.453 526 K N 0.656 121.055 120.400 -0.001 0.000 2.147 526 K HA -0.147 4.164 4.320 -0.016 0.000 0.205 526 K C 1.624 178.222 176.600 -0.003 0.000 1.049 526 K CA 1.268 57.551 56.287 -0.007 0.000 0.936 526 K CB -0.168 32.326 32.500 -0.009 0.000 0.722 526 K HN 0.259 nan 8.250 nan 0.000 0.446 527 D N 0.778 121.183 120.400 0.008 0.000 2.117 527 D HA -0.173 4.458 4.640 -0.016 0.000 0.197 527 D C 1.905 178.213 176.300 0.013 0.000 0.987 527 D CA 0.638 54.649 54.000 0.018 0.000 0.829 527 D CB -0.063 40.756 40.800 0.033 0.000 0.961 527 D HN 0.075 nan 8.370 nan 0.000 0.460 528 L N 1.351 122.579 121.223 0.010 0.000 2.017 528 L HA -0.171 4.160 4.340 -0.016 0.000 0.208 528 L C 2.330 179.199 176.870 -0.003 0.000 1.073 528 L CA 2.062 56.905 54.840 0.006 0.000 0.745 528 L CB -0.957 41.104 42.059 0.003 0.000 0.894 528 L HN 0.014 nan 8.230 nan 0.000 0.432 529 S N -1.886 113.809 115.700 -0.008 0.000 2.447 529 S HA -0.132 4.328 4.470 -0.016 0.000 0.233 529 S C 1.612 176.199 174.600 -0.022 0.000 1.006 529 S CA 0.991 59.182 58.200 -0.016 0.000 0.957 529 S CB -0.641 62.548 63.200 -0.019 0.000 0.773 529 S HN 0.499 nan 8.310 nan 0.000 0.507 530 D N 1.413 121.802 120.400 -0.018 0.000 2.137 530 D HA 0.071 4.702 4.640 -0.016 0.000 0.202 530 D C 1.815 178.104 176.300 -0.018 0.000 0.970 530 D CA 0.566 54.552 54.000 -0.024 0.000 0.837 530 D CB -0.497 40.290 40.800 -0.022 0.000 0.981 530 D HN 0.334 nan 8.370 nan 0.000 0.475 531 L N 0.518 121.738 121.223 -0.005 0.000 2.083 531 L HA -0.117 4.214 4.340 -0.016 0.000 0.209 531 L C 2.094 178.955 176.870 -0.015 0.000 1.083 531 L CA 1.239 56.080 54.840 0.001 0.000 0.752 531 L CB -0.391 41.679 42.059 0.019 0.000 0.899 531 L HN -0.120 nan 8.230 nan 0.000 0.433 532 V N -1.024 118.878 119.914 -0.019 0.000 2.233 532 V HA -0.304 3.806 4.120 -0.016 0.000 0.247 532 V C 2.594 178.660 176.094 -0.047 0.000 1.050 532 V CA 2.007 64.288 62.300 -0.031 0.000 1.010 532 V CB -0.851 30.957 31.823 -0.026 0.000 0.637 532 V HN 0.502 nan 8.190 nan 0.000 0.444 533 S N -0.752 114.921 115.700 -0.044 0.000 2.374 533 S HA -0.307 4.154 4.470 -0.016 0.000 0.227 533 S C 2.026 176.589 174.600 -0.062 0.000 1.037 533 S CA 2.042 60.210 58.200 -0.054 0.000 1.024 533 S CB -0.378 62.791 63.200 -0.051 0.000 0.861 533 S HN 0.772 nan 8.310 nan 0.000 0.456 534 E N 0.731 120.902 120.200 -0.048 0.000 2.085 534 E HA -0.205 4.135 4.350 -0.016 0.000 0.194 534 E C 2.082 178.634 176.600 -0.081 0.000 0.994 534 E CA 1.196 57.573 56.400 -0.039 0.000 0.801 534 E CB -0.217 29.478 29.700 -0.008 0.000 0.743 534 E HN 0.565 nan 8.360 nan 0.000 0.453 535 M N 0.417 119.959 119.600 -0.096 0.000 2.086 535 M HA -0.168 4.302 4.480 -0.016 0.000 0.261 535 M C 1.769 177.933 176.300 -0.226 0.000 1.067 535 M CA 1.618 56.821 55.300 -0.161 0.000 1.116 535 M CB 0.024 32.548 32.600 -0.128 0.000 1.348 535 M HN 0.003 nan 8.290 nan 0.000 0.407 536 E N 0.260 120.362 120.200 -0.165 0.000 2.110 536 E HA -0.200 4.141 4.350 -0.016 0.000 0.193 536 E C 2.036 178.537 176.600 -0.165 0.000 0.988 536 E CA 1.272 57.575 56.400 -0.162 0.000 0.804 536 E CB -0.452 29.189 29.700 -0.097 0.000 0.745 536 E HN 0.582 nan 8.360 nan 0.000 0.458 537 M N -0.275 119.240 119.600 -0.142 0.000 2.175 537 M HA -0.044 4.427 4.480 -0.016 0.000 0.264 537 M C 2.236 178.407 176.300 -0.216 0.000 1.063 537 M CA 1.024 56.245 55.300 -0.132 0.000 1.119 537 M CB -0.377 32.175 32.600 -0.080 0.000 1.377 537 M HN 0.129 nan 8.290 nan 0.000 0.415 538 M N -0.662 118.761 119.600 -0.295 0.000 2.296 538 M HA -0.214 4.256 4.480 -0.016 0.000 0.265 538 M C 1.794 177.853 176.300 -0.401 0.000 1.064 538 M CA 1.387 56.440 55.300 -0.412 0.000 1.109 538 M CB -0.329 32.026 32.600 -0.409 0.000 1.396 538 M HN 0.157 nan 8.290 nan 0.000 0.430 539 K N -0.160 119.979 120.400 -0.435 0.000 2.155 539 K HA -0.021 4.290 4.320 -0.016 0.000 0.203 539 K C 1.780 178.325 176.600 -0.092 0.000 1.052 539 K CA 0.901 56.921 56.287 -0.445 0.000 0.948 539 K CB 0.046 32.272 32.500 -0.457 0.000 0.728 539 K HN 0.288 nan 8.250 nan 0.000 0.448 540 M N 0.455 119.997 119.600 -0.097 0.000 2.506 540 M HA 0.077 4.547 4.480 -0.016 0.000 0.260 540 M C 0.725 177.020 176.300 -0.008 0.000 1.104 540 M CA 0.759 56.045 55.300 -0.024 0.000 1.112 540 M CB -0.186 32.392 32.600 -0.037 0.000 1.401 540 M HN -0.006 nan 8.290 nan 0.000 0.473 541 I N 0.952 121.490 120.570 -0.052 0.000 2.312 541 I HA 0.219 4.379 4.170 -0.016 0.000 0.291 541 I C 1.054 177.242 176.117 0.119 0.000 1.031 541 I CA -0.627 60.675 61.300 0.003 0.000 1.293 541 I CB 0.832 38.758 38.000 -0.124 0.000 1.403 541 I HN 0.086 nan 8.210 nan 0.000 0.484 542 G N 4.387 113.346 108.800 0.265 0.000 2.630 542 G HA2 0.328 4.279 3.960 -0.016 0.000 0.236 542 G HA3 0.328 4.279 3.960 -0.016 0.000 0.236 542 G C 0.240 175.262 174.900 0.204 0.000 1.248 542 G CA -0.543 44.738 45.100 0.301 0.000 0.844 542 G HN 0.718 nan 8.290 nan 0.000 0.588 543 K N 0.700 121.153 120.400 0.089 0.000 2.451 543 K HA 0.322 4.633 4.320 -0.016 0.000 0.280 543 K C 0.018 176.529 176.600 -0.149 0.000 1.020 543 K CA 0.086 56.372 56.287 -0.002 0.000 1.008 543 K CB 0.173 32.672 32.500 -0.003 0.000 0.917 543 K HN 0.912 nan 8.250 nan 0.000 0.478 544 H N 1.247 120.172 119.070 -0.243 0.000 2.954 544 H HA 0.276 4.823 4.556 -0.016 0.000 0.361 544 H C 0.697 175.919 175.328 -0.176 0.000 1.122 544 H CA -0.579 55.258 56.048 -0.352 0.000 1.217 544 H CB 2.017 31.419 29.762 -0.601 0.000 1.776 544 H HN 0.749 nan 8.280 nan 0.000 0.533 545 K N 2.900 123.048 120.400 -0.419 0.000 2.089 545 K HA -0.174 4.137 4.320 -0.016 0.000 0.210 545 K C -0.031 176.607 176.600 0.064 0.000 1.048 545 K CA 2.061 58.249 56.287 -0.164 0.000 0.926 545 K CB 0.082 32.428 32.500 -0.256 0.000 0.714 545 K HN 0.507 nan 8.250 nan 0.000 0.448 546 N N 0.206 119.109 118.700 0.338 0.000 2.558 546 N HA 0.269 4.999 4.740 -0.016 0.000 0.281 546 N C -1.224 174.364 175.510 0.131 0.000 1.219 546 N CA -0.001 53.154 53.050 0.175 0.000 0.942 546 N CB 0.595 39.151 38.487 0.114 0.000 1.241 546 N HN 0.070 nan 8.380 nan 0.000 0.511 547 I N 0.463 121.124 120.570 0.150 0.000 2.680 547 I HA 0.234 4.395 4.170 -0.016 0.000 0.291 547 I C -0.841 175.362 176.117 0.143 0.000 1.244 547 I CA -0.874 60.530 61.300 0.173 0.000 1.042 547 I CB 2.308 40.416 38.000 0.181 0.000 1.277 547 I HN -0.067 nan 8.210 nan 0.000 0.423 548 I N 5.613 126.306 120.570 0.205 0.000 2.494 548 I HA 0.085 4.246 4.170 -0.016 0.000 0.289 548 I C 0.183 176.332 176.117 0.053 0.000 1.106 548 I CA 0.375 61.760 61.300 0.142 0.000 1.369 548 I CB -0.591 37.532 38.000 0.205 0.000 1.410 548 I HN 0.507 nan 8.210 nan 0.000 0.523 549 N N 5.349 124.059 118.700 0.017 0.000 2.456 549 N HA 0.291 5.022 4.740 -0.016 0.000 0.296 549 N C -0.448 175.050 175.510 -0.020 0.000 1.102 549 N CA -0.722 52.314 53.050 -0.024 0.000 0.924 549 N CB 2.337 40.837 38.487 0.022 0.000 1.186 549 N HN 0.348 nan 8.380 nan 0.000 0.492 550 L N 1.952 123.133 121.223 -0.070 0.000 2.416 550 L HA 0.163 4.494 4.340 -0.016 0.000 0.272 550 L C 0.582 177.543 176.870 0.151 0.000 1.161 550 L CA 0.534 55.322 54.840 -0.086 0.000 0.845 550 L CB 0.270 42.087 42.059 -0.404 0.000 1.119 550 L HN 0.574 nan 8.230 nan 0.000 0.464 551 L N 4.063 125.371 121.223 0.141 0.000 2.577 551 L HA 0.544 4.874 4.340 -0.016 0.000 0.225 551 L C 0.926 177.951 176.870 0.259 0.000 1.053 551 L CA 0.369 55.318 54.840 0.181 0.000 0.866 551 L CB 0.117 42.184 42.059 0.013 0.000 1.132 551 L HN 0.829 nan 8.230 nan 0.000 0.486 552 G N -0.464 108.463 108.800 0.211 0.000 2.428 552 G HA2 0.674 4.625 3.960 -0.016 0.000 0.304 552 G HA3 0.674 4.625 3.960 -0.016 0.000 0.304 552 G C -2.186 172.830 174.900 0.194 0.000 1.303 552 G CA 0.137 45.406 45.100 0.282 0.000 0.825 552 G HN 0.080 nan 8.290 nan 0.000 0.484 553 A N -1.509 121.461 122.820 0.250 0.000 2.577 553 A HA 0.592 4.903 4.320 -0.016 0.000 0.297 553 A C -1.048 176.667 177.584 0.218 0.000 1.060 553 A CA -0.350 51.801 52.037 0.190 0.000 0.697 553 A CB 0.972 20.038 19.000 0.111 0.000 1.281 553 A HN 1.541 nan 8.150 nan 0.000 0.402 554 C N 2.625 122.043 119.300 0.197 0.000 2.239 554 C HA 0.595 5.046 4.460 -0.016 0.000 0.323 554 C C 1.592 176.591 174.990 0.016 0.000 1.205 554 C CA 0.331 59.423 59.018 0.123 0.000 1.584 554 C CB -0.409 27.408 27.740 0.127 0.000 2.201 554 C HN 0.952 nan 8.230 nan 0.000 0.475 555 T N -1.264 113.302 114.554 0.019 0.000 3.040 555 T HA 0.153 4.493 4.350 -0.016 0.000 0.266 555 T C 0.249 174.934 174.700 -0.026 0.000 1.005 555 T CA 0.131 62.227 62.100 -0.007 0.000 0.906 555 T CB 0.219 69.099 68.868 0.020 0.000 1.082 555 T HN 0.585 nan 8.240 nan 0.000 0.531 556 Q N 1.760 121.543 119.800 -0.028 0.000 2.342 556 Q HA 0.333 4.664 4.340 -0.016 0.000 0.267 556 Q C -0.737 175.233 176.000 -0.050 0.000 1.038 556 Q CA -0.403 55.381 55.803 -0.031 0.000 0.832 556 Q CB 1.292 30.021 28.738 -0.015 0.000 1.323 556 Q HN 0.350 nan 8.270 nan 0.000 0.448 557 D N 1.292 121.665 120.400 -0.045 0.000 2.890 557 D HA -0.148 4.483 4.640 -0.016 0.000 0.226 557 D C 0.297 176.553 176.300 -0.072 0.000 1.207 557 D CA 1.658 55.629 54.000 -0.048 0.000 0.764 557 D CB -0.934 39.844 40.800 -0.036 0.000 0.948 557 D HN 0.876 nan 8.370 nan 0.000 0.404 558 G N 0.225 108.970 108.800 -0.092 0.000 2.368 558 G HA2 0.274 4.224 3.960 -0.016 0.000 0.302 558 G HA3 0.274 4.224 3.960 -0.016 0.000 0.302 558 G C -2.938 171.848 174.900 -0.190 0.000 1.329 558 G CA -0.787 44.231 45.100 -0.136 0.000 0.935 558 G HN 0.105 nan 8.290 nan 0.000 0.590 559 P HA 0.407 nan 4.420 nan 0.000 0.268 559 P C -0.228 176.835 177.300 -0.395 0.000 1.205 559 P CA -0.360 62.594 63.100 -0.243 0.000 0.771 559 P CB 1.290 32.903 31.700 -0.144 0.000 0.858 560 L N 4.305 125.434 121.223 -0.158 0.000 2.410 560 L HA 0.171 4.502 4.340 -0.016 0.000 0.273 560 L C -0.969 175.962 176.870 0.101 0.000 1.144 560 L CA 0.157 54.951 54.840 -0.075 0.000 0.863 560 L CB -0.863 41.194 42.059 -0.003 0.000 1.140 560 L HN 0.185 nan 8.230 nan 0.000 0.463 561 Y N 4.544 124.863 120.300 0.031 0.000 2.350 561 Y HA 0.494 5.034 4.550 -0.016 0.000 0.338 561 Y C -0.293 175.622 175.900 0.025 0.000 0.961 561 Y CA -1.342 56.777 58.100 0.032 0.000 1.100 561 Y CB 1.889 40.380 38.460 0.051 0.000 1.179 561 Y HN 0.259 nan 8.280 nan 0.000 0.454 562 V N 5.985 125.995 119.914 0.161 0.000 2.311 562 V HA 0.358 4.469 4.120 -0.016 0.000 0.275 562 V C 0.077 176.193 176.094 0.036 0.000 1.022 562 V CA -0.703 61.637 62.300 0.066 0.000 0.830 562 V CB 0.677 32.514 31.823 0.023 0.000 1.012 562 V HN 0.551 nan 8.190 nan 0.000 0.452 563 I N 6.656 127.243 120.570 0.028 0.000 2.322 563 I HA 0.437 4.598 4.170 -0.016 0.000 0.292 563 I C 0.206 176.312 176.117 -0.019 0.000 1.060 563 I CA -0.206 61.084 61.300 -0.018 0.000 1.309 563 I CB 1.037 38.992 38.000 -0.074 0.000 1.415 563 I HN 0.527 nan 8.210 nan 0.000 0.492 564 V N 2.288 122.195 119.914 -0.010 0.000 3.158 564 V HA 0.551 4.661 4.120 -0.016 0.000 0.315 564 V C -0.129 175.982 176.094 0.028 0.000 1.148 564 V CA -1.011 61.293 62.300 0.007 0.000 1.042 564 V CB 1.658 33.491 31.823 0.018 0.000 1.101 564 V HN 0.654 nan 8.190 nan 0.000 0.448 565 E N 0.661 120.886 120.200 0.042 0.000 2.392 565 E HA 0.204 4.544 4.350 -0.016 0.000 0.264 565 E C -1.410 175.254 176.600 0.107 0.000 1.024 565 E CA -0.035 56.403 56.400 0.062 0.000 0.903 565 E CB 0.727 30.453 29.700 0.043 0.000 0.963 565 E HN 0.688 nan 8.360 nan 0.000 0.432 566 Y N 1.277 121.566 120.300 -0.019 0.000 2.320 566 Y HA 0.425 4.965 4.550 -0.015 0.000 0.324 566 Y C -0.757 175.135 175.900 -0.014 0.000 1.190 566 Y CA -1.074 57.015 58.100 -0.018 0.000 1.215 566 Y CB 1.117 39.562 38.460 -0.024 0.000 1.221 566 Y HN 0.441 nan 8.280 nan 0.000 0.486 567 A N 4.128 126.558 122.820 -0.649 0.000 2.545 567 A HA 0.399 4.709 4.320 -0.016 0.000 0.300 567 A C 0.763 177.825 177.584 -0.870 0.000 1.252 567 A CA -0.045 51.644 52.037 -0.581 0.000 0.753 567 A CB -0.134 18.703 19.000 -0.273 0.000 1.144 567 A HN 1.015 nan 8.150 nan 0.000 0.457 568 S N 2.218 117.294 115.700 -1.041 0.000 2.392 568 S HA -0.247 4.214 4.470 -0.016 0.000 0.232 568 S C 1.272 175.732 174.600 -0.233 0.000 1.041 568 S CA 1.851 59.666 58.200 -0.641 0.000 1.026 568 S CB -0.383 62.700 63.200 -0.196 0.000 0.845 568 S HN 0.683 nan 8.310 nan 0.000 0.465 569 K N 1.652 121.946 120.400 -0.177 0.000 2.444 569 K HA 0.349 4.659 4.320 -0.016 0.000 0.193 569 K C 1.169 177.759 176.600 -0.016 0.000 1.024 569 K CA 0.290 56.553 56.287 -0.039 0.000 1.077 569 K CB -0.192 32.329 32.500 0.036 0.000 0.833 569 K HN 0.593 nan 8.250 nan 0.000 0.517 570 G N 2.514 111.265 108.800 -0.082 0.000 2.725 570 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.220 570 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.220 570 G C -0.662 174.207 174.900 -0.053 0.000 1.357 570 G CA -0.436 44.639 45.100 -0.041 0.000 0.866 570 G HN 0.529 nan 8.290 nan 0.000 0.548 571 N N -0.482 118.205 118.700 -0.021 0.000 2.508 571 N HA 0.371 5.102 4.740 -0.016 0.000 0.264 571 N C 1.400 176.908 175.510 -0.003 0.000 1.216 571 N CA 0.137 53.170 53.050 -0.029 0.000 0.943 571 N CB 0.970 39.450 38.487 -0.013 0.000 1.113 571 N HN 1.069 nan 8.380 nan 0.000 0.447 572 L N 1.314 122.511 121.223 -0.042 0.000 2.042 572 L HA -0.124 4.207 4.340 -0.016 0.000 0.210 572 L C 2.492 179.419 176.870 0.096 0.000 1.076 572 L CA 1.715 56.550 54.840 -0.009 0.000 0.749 572 L CB -0.780 41.242 42.059 -0.063 0.000 0.893 572 L HN 0.826 nan 8.230 nan 0.000 0.432 573 R N -0.627 119.913 120.500 0.067 0.000 2.103 573 R HA -0.239 4.092 4.340 -0.016 0.000 0.234 573 R C 2.159 178.511 176.300 0.087 0.000 1.132 573 R CA 2.083 58.234 56.100 0.085 0.000 0.925 573 R CB -0.260 30.093 30.300 0.087 0.000 0.842 573 R HN 0.325 nan 8.270 nan 0.000 0.430 574 E N -0.357 119.892 120.200 0.082 0.000 2.077 574 E HA -0.210 4.131 4.350 -0.016 0.000 0.193 574 E C 1.594 178.246 176.600 0.087 0.000 0.989 574 E CA 1.434 57.875 56.400 0.069 0.000 0.800 574 E CB -0.522 29.212 29.700 0.057 0.000 0.746 574 E HN 0.470 nan 8.360 nan 0.000 0.452 575 Y N 0.651 120.937 120.300 -0.023 0.000 2.114 575 Y HA -0.239 4.301 4.550 -0.016 0.000 0.282 575 Y C 1.802 177.679 175.900 -0.038 0.000 1.165 575 Y CA 1.692 59.772 58.100 -0.033 0.000 1.148 575 Y CB -0.163 38.271 38.460 -0.042 0.000 0.972 575 Y HN 0.010 nan 8.280 nan 0.000 0.504 576 L N -0.382 120.905 121.223 0.107 0.000 2.044 576 L HA -0.169 4.161 4.340 -0.016 0.000 0.205 576 L C 2.632 179.461 176.870 -0.069 0.000 1.075 576 L CA 1.341 56.172 54.840 -0.016 0.000 0.747 576 L CB -0.528 41.550 42.059 0.032 0.000 0.903 576 L HN 0.109 nan 8.230 nan 0.000 0.435 577 R N 0.097 120.582 120.500 -0.025 0.000 2.105 577 R HA -0.152 4.179 4.340 -0.016 0.000 0.239 577 R C 2.321 178.587 176.300 -0.056 0.000 1.135 577 R CA 1.340 57.423 56.100 -0.028 0.000 0.967 577 R CB -0.456 29.846 30.300 0.003 0.000 0.861 577 R HN 0.351 nan 8.270 nan 0.000 0.442 578 A N 1.122 123.894 122.820 -0.080 0.000 2.067 578 A HA -0.087 4.224 4.320 -0.016 0.000 0.219 578 A C 1.347 178.847 177.584 -0.140 0.000 1.158 578 A CA 0.941 52.917 52.037 -0.101 0.000 0.661 578 A CB 0.006 18.941 19.000 -0.107 0.000 0.801 578 A HN 0.115 nan 8.150 nan 0.000 0.452 579 R N 0.163 120.551 120.500 -0.185 0.000 2.515 579 R HA 0.210 4.540 4.340 -0.016 0.000 0.294 579 R C -0.284 175.947 176.300 -0.116 0.000 1.021 579 R CA -0.139 55.852 56.100 -0.182 0.000 1.081 579 R CB -0.349 29.791 30.300 -0.267 0.000 1.263 579 R HN 0.428 nan 8.270 nan 0.000 0.557 580 R N 1.787 122.234 120.500 -0.088 0.000 2.441 580 R HA 0.262 4.593 4.340 -0.016 0.000 0.284 580 R C -2.056 174.214 176.300 -0.050 0.000 1.070 580 R CA -1.528 54.535 56.100 -0.063 0.000 1.047 580 R CB 0.182 30.452 30.300 -0.050 0.000 1.016 580 R HN -0.087 nan 8.270 nan 0.000 0.477 581 P HA 0.089 nan 4.420 nan 0.000 0.269 581 P C -2.067 175.217 177.300 -0.027 0.000 1.215 581 P CA -0.763 62.318 63.100 -0.032 0.000 0.780 581 P CB -0.028 31.657 31.700 -0.026 0.000 0.898 595 E N -1.070 119.078 120.200 -0.085 0.000 2.722 595 E HA 0.470 4.811 4.350 -0.016 0.000 0.179 595 E C 0.286 176.836 176.600 -0.083 0.000 0.918 595 E CA 0.913 57.260 56.400 -0.089 0.000 1.334 595 E CB -0.064 29.600 29.700 -0.060 0.000 1.064 595 E HN 0.638 nan 8.360 nan 0.000 0.513 596 E N 1.566 121.717 120.200 -0.081 0.000 2.217 596 E HA 0.421 4.762 4.350 -0.016 0.000 0.279 596 E C 0.302 176.855 176.600 -0.078 0.000 1.068 596 E CA 0.362 56.724 56.400 -0.062 0.000 0.882 596 E CB -0.064 29.610 29.700 -0.044 0.000 1.039 596 E HN 0.532 nan 8.360 nan 0.000 0.418 597 Q N 2.618 122.381 119.800 -0.061 0.000 2.379 597 Q HA 0.319 4.650 4.340 -0.016 0.000 0.320 597 Q C 0.583 176.550 176.000 -0.054 0.000 1.153 597 Q CA 0.465 56.232 55.803 -0.060 0.000 0.993 597 Q CB -0.159 28.557 28.738 -0.037 0.000 1.265 597 Q HN 0.754 nan 8.270 nan 0.000 0.423 598 M N 2.438 122.003 119.600 -0.059 0.000 2.249 598 M HA 0.330 4.801 4.480 -0.016 0.000 0.351 598 M C 0.563 176.858 176.300 -0.008 0.000 1.180 598 M CA -0.288 54.985 55.300 -0.044 0.000 1.127 598 M CB 1.178 33.738 32.600 -0.067 0.000 1.546 598 M HN 0.997 nan 8.290 nan 0.000 0.461 599 T N -1.295 113.266 114.554 0.011 0.000 2.927 599 T HA 0.315 4.656 4.350 -0.016 0.000 0.281 599 T C 0.877 175.633 174.700 0.094 0.000 0.998 599 T CA -0.702 61.435 62.100 0.062 0.000 1.019 599 T CB 1.073 69.978 68.868 0.062 0.000 1.061 599 T HN 0.522 nan 8.240 nan 0.000 0.518 600 F N 1.431 121.397 119.950 0.026 0.000 2.091 600 F HA -0.052 4.465 4.527 -0.017 0.000 0.299 600 F C 2.491 178.334 175.800 0.071 0.000 1.103 600 F CA 2.059 60.103 58.000 0.072 0.000 1.228 600 F CB -0.305 38.746 39.000 0.085 0.000 0.984 600 F HN 0.766 nan 8.300 nan 0.000 0.477 601 K N 0.171 120.587 120.400 0.028 0.000 2.063 601 K HA -0.228 4.082 4.320 -0.016 0.000 0.208 601 K C 1.792 178.323 176.600 -0.116 0.000 1.048 601 K CA 2.048 58.293 56.287 -0.071 0.000 0.928 601 K CB -0.471 32.048 32.500 0.032 0.000 0.713 601 K HN 0.269 nan 8.250 nan 0.000 0.442 602 D N 1.051 121.409 120.400 -0.071 0.000 2.104 602 D HA -0.179 4.452 4.640 -0.016 0.000 0.194 602 D C 2.089 178.309 176.300 -0.134 0.000 0.994 602 D CA 1.235 55.196 54.000 -0.065 0.000 0.830 602 D CB -0.198 40.583 40.800 -0.031 0.000 0.959 602 D HN 0.277 nan 8.370 nan 0.000 0.452 603 L N 0.517 121.596 121.223 -0.241 0.000 2.046 603 L HA -0.145 4.186 4.340 -0.016 0.000 0.208 603 L C 2.603 179.242 176.870 -0.384 0.000 1.077 603 L CA 0.617 55.190 54.840 -0.445 0.000 0.747 603 L CB -0.370 41.247 42.059 -0.738 0.000 0.896 603 L HN -0.061 nan 8.230 nan 0.000 0.432 604 V N -1.324 118.407 119.914 -0.305 0.000 2.358 604 V HA -0.250 3.860 4.120 -0.016 0.000 0.246 604 V C 2.659 178.748 176.094 -0.009 0.000 1.047 604 V CA 1.858 64.087 62.300 -0.118 0.000 1.035 604 V CB -0.303 31.367 31.823 -0.256 0.000 0.658 604 V HN 0.434 nan 8.190 nan 0.000 0.452 605 S N -0.848 114.828 115.700 -0.040 0.000 2.356 605 S HA -0.277 4.184 4.470 -0.016 0.000 0.223 605 S C 2.172 176.830 174.600 0.096 0.000 1.032 605 S CA 1.992 60.222 58.200 0.050 0.000 1.005 605 S CB -0.680 62.529 63.200 0.015 0.000 0.867 605 S HN 0.719 nan 8.310 nan 0.000 0.449 606 C N 1.206 120.508 119.300 0.005 0.000 2.413 606 C HA -0.081 4.370 4.460 -0.016 0.000 0.276 606 C C 2.786 177.796 174.990 0.034 0.000 1.236 606 C CA 1.968 60.978 59.018 -0.014 0.000 1.735 606 C CB -1.881 25.808 27.740 -0.086 0.000 2.031 606 C HN 0.689 nan 8.230 nan 0.000 0.474 607 T N -0.670 113.916 114.554 0.053 0.000 2.788 607 T HA -0.175 4.166 4.350 -0.016 0.000 0.268 607 T C 1.481 176.371 174.700 0.318 0.000 1.044 607 T CA 1.973 64.177 62.100 0.173 0.000 1.139 607 T CB -0.604 68.409 68.868 0.241 0.000 0.867 607 T HN 0.767 nan 8.240 nan 0.000 0.454 608 Y N 1.961 122.343 120.300 0.137 0.000 2.181 608 Y HA -0.160 4.379 4.550 -0.018 0.000 0.288 608 Y C 2.498 178.466 175.900 0.113 0.000 1.146 608 Y CA 1.311 59.485 58.100 0.123 0.000 1.164 608 Y CB -0.470 38.032 38.460 0.069 0.000 0.982 608 Y HN 0.223 nan 8.280 nan 0.000 0.515 609 Q N -0.058 119.759 119.800 0.029 0.000 2.096 609 Q HA -0.187 4.143 4.340 -0.016 0.000 0.204 609 Q C 2.267 178.230 176.000 -0.060 0.000 0.982 609 Q CA 2.069 57.828 55.803 -0.073 0.000 0.850 609 Q CB -0.252 28.500 28.738 0.022 0.000 0.901 609 Q HN 0.522 nan 8.270 nan 0.000 0.422 610 L N -0.203 121.050 121.223 0.050 0.000 2.109 610 L HA -0.089 4.241 4.340 -0.016 0.000 0.207 610 L C 2.479 179.448 176.870 0.166 0.000 1.086 610 L CA 0.672 55.587 54.840 0.125 0.000 0.760 610 L CB -0.542 41.627 42.059 0.184 0.000 0.910 610 L HN 0.191 nan 8.230 nan 0.000 0.437 611 A N 0.128 123.043 122.820 0.159 0.000 1.902 611 A HA -0.178 4.133 4.320 -0.016 0.000 0.217 611 A C 2.417 179.860 177.584 -0.235 0.000 1.181 611 A CA 1.241 53.176 52.037 -0.170 0.000 0.623 611 A CB -0.392 18.539 19.000 -0.115 0.000 0.818 611 A HN 0.258 nan 8.150 nan 0.000 0.443 612 R N -0.781 119.559 120.500 -0.267 0.000 2.081 612 R HA -0.130 4.201 4.340 -0.016 0.000 0.235 612 R C 2.399 178.541 176.300 -0.263 0.000 1.131 612 R CA 1.349 57.300 56.100 -0.247 0.000 0.960 612 R CB -1.057 29.067 30.300 -0.293 0.000 0.856 612 R HN 0.544 nan 8.270 nan 0.000 0.436 613 G N 0.991 109.625 108.800 -0.277 0.000 2.418 613 G HA2 -0.230 3.721 3.960 -0.016 0.000 0.217 613 G HA3 -0.230 3.721 3.960 -0.016 0.000 0.217 613 G C 1.425 176.142 174.900 -0.305 0.000 1.158 613 G CA 0.466 45.348 45.100 -0.363 0.000 0.771 613 G HN 0.095 nan 8.290 nan 0.000 0.545 614 M N 0.542 119.898 119.600 -0.406 0.000 2.229 614 M HA 0.055 4.526 4.480 -0.016 0.000 0.264 614 M C 2.196 178.106 176.300 -0.650 0.000 1.063 614 M CA 0.844 55.701 55.300 -0.739 0.000 1.114 614 M CB -0.851 30.798 32.600 -1.585 0.000 1.387 614 M HN 0.508 nan 8.290 nan 0.000 0.420 615 E N -0.423 119.554 120.200 -0.372 0.000 2.047 615 E HA -0.249 4.091 4.350 -0.016 0.000 0.191 615 E C 2.102 178.646 176.600 -0.092 0.000 0.987 615 E CA 1.243 57.578 56.400 -0.107 0.000 0.799 615 E CB -0.272 29.412 29.700 -0.027 0.000 0.752 615 E HN 0.500 nan 8.360 nan 0.000 0.449 616 Y N 0.548 120.717 120.300 -0.218 0.000 2.145 616 Y HA -0.226 4.315 4.550 -0.015 0.000 0.286 616 Y C 2.116 177.945 175.900 -0.119 0.000 1.145 616 Y CA 1.356 59.360 58.100 -0.159 0.000 1.148 616 Y CB -0.233 38.058 38.460 -0.282 0.000 0.981 616 Y HN 0.135 nan 8.280 nan 0.000 0.507 617 L N 0.691 121.816 121.223 -0.164 0.000 2.042 617 L HA -0.211 4.119 4.340 -0.016 0.000 0.210 617 L C 2.590 179.374 176.870 -0.143 0.000 1.076 617 L CA 2.151 56.916 54.840 -0.126 0.000 0.749 617 L CB -1.396 40.668 42.059 0.007 0.000 0.893 617 L HN 0.371 nan 8.230 nan 0.000 0.432 618 A N -1.474 121.252 122.820 -0.156 0.000 1.972 618 A HA -0.186 4.124 4.320 -0.016 0.000 0.219 618 A C 2.414 179.829 177.584 -0.283 0.000 1.169 618 A CA 1.739 53.627 52.037 -0.250 0.000 0.635 618 A CB -0.866 17.983 19.000 -0.252 0.000 0.810 618 A HN 0.602 nan 8.150 nan 0.000 0.446 619 S N -1.166 114.382 115.700 -0.253 0.000 2.481 619 S HA -0.063 4.397 4.470 -0.016 0.000 0.231 619 S C 1.347 175.806 174.600 -0.236 0.000 0.996 619 S CA 0.848 58.916 58.200 -0.219 0.000 0.942 619 S CB -0.133 62.953 63.200 -0.190 0.000 0.768 619 S HN 0.526 nan 8.310 nan 0.000 0.520 620 Q N 0.961 120.580 119.800 -0.303 0.000 2.280 620 Q HA 0.267 4.598 4.340 -0.016 0.000 0.201 620 Q C -0.102 175.859 176.000 -0.064 0.000 0.890 620 Q CA 0.104 55.769 55.803 -0.230 0.000 0.947 620 Q CB -0.080 28.462 28.738 -0.326 0.000 1.081 620 Q HN 0.701 nan 8.270 nan 0.000 0.502 621 K N -0.966 119.437 120.400 0.006 0.000 3.341 621 K HA -0.175 4.135 4.320 -0.016 0.000 0.305 621 K C -0.157 176.553 176.600 0.184 0.000 1.270 621 K CA 0.700 57.070 56.287 0.139 0.000 0.897 621 K CB -2.309 30.239 32.500 0.080 0.000 1.264 621 K HN 0.332 nan 8.250 nan 0.000 0.468 622 C N 1.673 121.080 119.300 0.178 0.000 2.329 622 C HA 0.663 5.113 4.460 -0.016 0.000 0.329 622 C C 0.322 175.459 174.990 0.246 0.000 1.275 622 C CA -1.001 58.113 59.018 0.159 0.000 1.726 622 C CB -0.151 27.650 27.740 0.102 0.000 2.291 622 C HN 0.351 nan 8.230 nan 0.000 0.514 623 I N 5.025 125.690 120.570 0.158 0.000 2.354 623 I HA 0.342 4.503 4.170 -0.016 0.000 0.292 623 I C 1.125 177.293 176.117 0.086 0.000 0.989 623 I CA -0.393 61.016 61.300 0.182 0.000 1.188 623 I CB 0.948 39.014 38.000 0.110 0.000 1.342 623 I HN 0.783 nan 8.210 nan 0.000 0.457 624 H N 6.963 126.072 119.070 0.064 0.000 2.333 624 H HA 0.005 4.551 4.556 -0.016 0.000 0.302 624 H C 1.019 176.265 175.328 -0.137 0.000 1.075 624 H CA 2.091 58.117 56.048 -0.036 0.000 1.348 624 H CB 0.400 30.134 29.762 -0.047 0.000 1.393 624 H HN 0.839 nan 8.280 nan 0.000 0.509 625 R N -0.954 119.593 120.500 0.078 0.000 3.862 625 R HA -0.183 4.147 4.340 -0.016 0.000 0.470 625 R C -0.173 176.202 176.300 0.125 0.000 0.879 625 R CA 1.383 57.403 56.100 -0.133 0.000 1.508 625 R CB -1.475 28.488 30.300 -0.560 0.000 2.170 625 R HN 0.307 nan 8.270 nan 0.000 0.496 626 D N 0.273 120.863 120.400 0.316 0.000 2.895 626 D HA 0.175 4.805 4.640 -0.016 0.000 0.350 626 D C -0.967 175.381 176.300 0.079 0.000 1.389 626 D CA -0.455 53.647 54.000 0.169 0.000 0.812 626 D CB 0.347 41.169 40.800 0.037 0.000 1.164 626 D HN -0.020 nan 8.370 nan 0.000 0.455 627 L N 1.646 122.899 121.223 0.051 0.000 2.477 627 L HA 0.544 4.874 4.340 -0.016 0.000 0.272 627 L C -0.160 176.657 176.870 -0.089 0.000 1.157 627 L CA 0.275 55.035 54.840 -0.133 0.000 0.889 627 L CB 0.230 42.335 42.059 0.076 0.000 1.158 627 L HN 0.251 nan 8.230 nan 0.000 0.473 628 A N 3.686 126.383 122.820 -0.205 0.000 2.583 628 A HA 0.660 4.970 4.320 -0.016 0.000 0.292 628 A C 0.450 177.967 177.584 -0.111 0.000 1.045 628 A CA -0.123 51.766 52.037 -0.247 0.000 0.672 628 A CB 0.158 18.591 19.000 -0.946 0.000 1.283 628 A HN 0.893 nan 8.150 nan 0.000 0.419 629 A N 0.893 123.736 122.820 0.038 0.000 1.940 629 A HA -0.160 4.150 4.320 -0.016 0.000 0.219 629 A C 1.932 179.499 177.584 -0.027 0.000 1.176 629 A CA 2.095 54.147 52.037 0.025 0.000 0.631 629 A CB -0.645 18.419 19.000 0.107 0.000 0.814 629 A HN 1.164 nan 8.150 nan 0.000 0.446 630 R N -0.339 120.128 120.500 -0.055 0.000 2.241 630 R HA -0.035 4.295 4.340 -0.016 0.000 0.224 630 R C 0.746 177.001 176.300 -0.075 0.000 1.101 630 R CA 1.700 57.766 56.100 -0.056 0.000 0.995 630 R CB -0.680 29.574 30.300 -0.077 0.000 0.870 630 R HN 0.615 nan 8.270 nan 0.000 0.463 631 N N 0.353 118.982 118.700 -0.117 0.000 2.251 631 N HA 0.131 4.861 4.740 -0.016 0.000 0.217 631 N C -1.186 174.256 175.510 -0.113 0.000 1.124 631 N CA -0.380 52.603 53.050 -0.110 0.000 0.843 631 N CB 1.167 39.573 38.487 -0.135 0.000 1.024 631 N HN -0.075 nan 8.380 nan 0.000 0.501 632 V N 1.858 121.713 119.914 -0.098 0.000 2.555 632 V HA 0.442 4.553 4.120 -0.016 0.000 0.302 632 V C -0.242 175.795 176.094 -0.095 0.000 1.038 632 V CA -0.666 61.575 62.300 -0.097 0.000 0.887 632 V CB 2.120 33.881 31.823 -0.103 0.000 0.991 632 V HN 0.090 nan 8.190 nan 0.000 0.434 633 L N 4.674 125.839 121.223 -0.097 0.000 2.333 633 L HA 0.777 5.107 4.340 -0.016 0.000 0.269 633 L C -0.561 176.201 176.870 -0.180 0.000 1.010 633 L CA -1.018 53.748 54.840 -0.123 0.000 0.818 633 L CB 2.123 44.127 42.059 -0.092 0.000 1.306 633 L HN 0.509 nan 8.230 nan 0.000 0.430 634 V N 0.285 120.049 119.914 -0.249 0.000 2.487 634 V HA 0.530 4.641 4.120 -0.016 0.000 0.298 634 V C 0.246 176.194 176.094 -0.244 0.000 1.028 634 V CA -0.178 61.936 62.300 -0.310 0.000 0.860 634 V CB 1.830 33.283 31.823 -0.616 0.000 0.991 634 V HN 0.932 nan 8.190 nan 0.000 0.427 635 T N 2.159 116.600 114.554 -0.189 0.000 2.667 635 T HA 0.190 4.530 4.350 -0.016 0.000 0.305 635 T C 0.979 175.607 174.700 -0.121 0.000 1.022 635 T CA 0.915 62.917 62.100 -0.163 0.000 0.995 635 T CB 0.571 69.375 68.868 -0.107 0.000 1.026 635 T HN 0.899 nan 8.240 nan 0.000 0.527 636 E N 0.512 120.658 120.200 -0.090 0.000 2.204 636 E HA -0.119 4.222 4.350 -0.016 0.000 0.195 636 E C 1.102 177.695 176.600 -0.011 0.000 0.990 636 E CA 1.205 57.585 56.400 -0.034 0.000 0.821 636 E CB -0.328 29.370 29.700 -0.004 0.000 0.750 636 E HN 0.612 nan 8.360 nan 0.000 0.477 637 N N 1.333 120.020 118.700 -0.022 0.000 2.320 637 N HA 0.043 4.773 4.740 -0.016 0.000 0.237 637 N C -0.671 174.830 175.510 -0.015 0.000 1.129 637 N CA 0.135 53.179 53.050 -0.009 0.000 0.854 637 N CB 0.189 38.671 38.487 -0.009 0.000 1.083 637 N HN 0.149 nan 8.380 nan 0.000 0.504 638 N N -0.071 118.611 118.700 -0.031 0.000 2.721 638 N HA -0.146 4.584 4.740 -0.016 0.000 0.249 638 N C -0.679 174.777 175.510 -0.089 0.000 1.072 638 N CA 0.440 53.453 53.050 -0.063 0.000 0.710 638 N CB -1.489 37.014 38.487 0.027 0.000 0.993 638 N HN 0.062 nan 8.380 nan 0.000 0.547 639 V N 1.452 121.311 119.914 -0.093 0.000 2.465 639 V HA 0.265 4.376 4.120 -0.016 0.000 0.279 639 V C 0.917 176.946 176.094 -0.109 0.000 1.045 639 V CA -0.344 61.912 62.300 -0.073 0.000 0.938 639 V CB 1.544 33.337 31.823 -0.051 0.000 0.986 639 V HN 0.120 nan 8.190 nan 0.000 0.467 640 M N 5.228 124.775 119.600 -0.089 0.000 2.146 640 M HA 0.449 4.920 4.480 -0.016 0.000 0.357 640 M C -0.354 175.913 176.300 -0.055 0.000 1.261 640 M CA -0.013 55.226 55.300 -0.103 0.000 1.106 640 M CB 0.361 32.910 32.600 -0.084 0.000 1.612 640 M HN 0.527 nan 8.290 nan 0.000 0.470 641 K N 3.374 123.738 120.400 -0.060 0.000 2.471 641 K HA 0.591 4.902 4.320 -0.016 0.000 0.252 641 K C -0.749 175.849 176.600 -0.002 0.000 0.938 641 K CA -0.491 55.791 56.287 -0.008 0.000 0.796 641 K CB 2.377 34.878 32.500 0.002 0.000 1.161 641 K HN 0.603 nan 8.250 nan 0.000 0.425 642 I N 3.092 123.679 120.570 0.027 0.000 2.598 642 I HA 0.115 4.276 4.170 -0.016 0.000 0.284 642 I C 0.400 176.558 176.117 0.068 0.000 1.140 642 I CA 0.300 61.591 61.300 -0.015 0.000 1.420 642 I CB 0.775 38.765 38.000 -0.017 0.000 1.387 642 I HN 0.717 nan 8.210 nan 0.000 0.553 643 A N 4.282 127.072 122.820 -0.051 0.000 2.470 643 A HA 0.617 4.928 4.320 -0.016 0.000 0.271 643 A C -0.746 176.731 177.584 -0.178 0.000 1.269 643 A CA -0.560 51.491 52.037 0.023 0.000 0.828 643 A CB 0.728 19.764 19.000 0.059 0.000 1.374 643 A HN 0.686 nan 8.150 nan 0.000 0.454 644 D N -1.088 119.300 120.400 -0.020 0.000 3.278 644 D HA -0.140 4.490 4.640 -0.016 0.000 0.233 644 D C -0.567 175.551 176.300 -0.303 0.000 1.149 644 D CA 0.959 54.925 54.000 -0.056 0.000 0.957 644 D CB -1.244 39.531 40.800 -0.042 0.000 0.913 644 D HN 0.404 nan 8.370 nan 0.000 0.409 645 F N -0.198 119.677 119.950 -0.125 0.000 2.663 645 F HA 0.292 4.809 4.527 -0.017 0.000 0.299 645 F C 2.280 177.947 175.800 -0.222 0.000 1.143 645 F CA 0.084 57.929 58.000 -0.259 0.000 1.387 645 F CB 0.240 39.136 39.000 -0.174 0.000 1.019 645 F HN 0.355 nan 8.300 nan 0.000 0.523 646 G N 0.095 108.849 108.800 -0.077 0.000 2.462 646 G HA2 -0.182 3.768 3.960 -0.016 0.000 0.220 646 G HA3 -0.182 3.768 3.960 -0.016 0.000 0.220 646 G C 1.434 176.261 174.900 -0.121 0.000 1.121 646 G CA 0.770 45.826 45.100 -0.073 0.000 0.758 646 G HN 0.449 nan 8.290 nan 0.000 0.559 647 L N 0.075 121.182 121.223 -0.193 0.000 2.766 647 L HA 0.428 4.758 4.340 -0.016 0.000 0.242 647 L C 1.568 178.300 176.870 -0.229 0.000 1.136 647 L CA -0.376 54.345 54.840 -0.199 0.000 0.933 647 L CB 0.352 42.291 42.059 -0.201 0.000 1.241 647 L HN 0.164 nan 8.230 nan 0.000 0.522 648 A N 1.092 123.764 122.820 -0.247 0.000 2.483 648 A HA 0.450 4.760 4.320 -0.016 0.000 0.238 648 A C 0.111 177.626 177.584 -0.115 0.000 1.070 648 A CA 0.341 52.265 52.037 -0.188 0.000 0.770 648 A CB 0.208 19.166 19.000 -0.070 0.000 1.008 648 A HN 0.203 nan 8.150 nan 0.000 0.497 649 R N 0.786 121.225 120.500 -0.102 0.000 2.836 649 R HA 0.320 4.650 4.340 -0.016 0.000 0.269 649 R C -1.185 175.093 176.300 -0.037 0.000 1.010 649 R CA -0.808 55.242 56.100 -0.084 0.000 0.930 649 R CB 1.426 31.651 30.300 -0.124 0.000 1.218 649 R HN 0.946 nan 8.270 nan 0.000 0.473 650 D N 1.134 121.517 120.400 -0.029 0.000 2.302 650 D HA 0.001 4.632 4.640 -0.016 0.000 0.248 650 D C 1.153 177.455 176.300 0.004 0.000 1.094 650 D CA -0.356 53.646 54.000 0.002 0.000 0.897 650 D CB 1.285 42.084 40.800 -0.001 0.000 1.200 650 D HN 0.339 nan 8.370 nan 0.000 0.429 651 I N 3.813 124.403 120.570 0.033 0.000 2.236 651 I HA -0.299 3.862 4.170 -0.016 0.000 0.249 651 I C 1.466 177.623 176.117 0.066 0.000 1.102 651 I CA 1.419 62.735 61.300 0.026 0.000 1.365 651 I CB -0.337 37.682 38.000 0.030 0.000 1.051 651 I HN 0.434 nan 8.210 nan 0.000 0.420 652 N N 0.395 119.133 118.700 0.063 0.000 2.449 652 N HA -0.045 4.686 4.740 -0.016 0.000 0.191 652 N C 0.524 176.039 175.510 0.008 0.000 1.161 652 N CA 0.337 53.439 53.050 0.087 0.000 0.863 652 N CB -0.583 37.947 38.487 0.073 0.000 0.980 652 N HN 0.572 nan 8.380 nan 0.000 0.458 653 N N 0.851 119.520 118.700 -0.051 0.000 2.610 653 N HA 0.144 4.875 4.740 -0.016 0.000 0.309 653 N C -1.120 174.272 175.510 -0.196 0.000 1.536 653 N CA -0.125 52.858 53.050 -0.112 0.000 0.954 653 N CB 0.380 38.821 38.487 -0.077 0.000 1.310 653 N HN -0.112 nan 8.380 nan 0.000 0.502 654 I N 0.889 121.249 120.570 -0.350 0.000 2.498 654 I HA 0.213 4.374 4.170 -0.016 0.000 0.290 654 I C -0.471 175.153 176.117 -0.823 0.000 1.032 654 I CA -0.601 60.425 61.300 -0.457 0.000 1.073 654 I CB 1.894 39.704 38.000 -0.317 0.000 1.251 654 I HN 0.069 nan 8.210 nan 0.000 0.426 655 D N 6.878 126.975 120.400 -0.503 0.000 2.508 655 D HA 0.117 4.747 4.640 -0.016 0.000 0.224 655 D C -0.335 175.733 176.300 -0.387 0.000 1.171 655 D CA -0.042 53.698 54.000 -0.434 0.000 1.006 655 D CB -0.100 40.575 40.800 -0.208 0.000 1.073 655 D HN 0.145 nan 8.370 nan 0.000 0.513 656 Y N 0.677 120.841 120.300 -0.227 0.000 2.702 656 Y HA -0.083 4.458 4.550 -0.014 0.000 0.336 656 Y C 1.291 176.957 175.900 -0.390 0.000 1.235 656 Y CA -0.241 57.560 58.100 -0.499 0.000 1.492 656 Y CB -0.215 37.730 38.460 -0.857 0.000 1.308 656 Y HN 0.388 nan 8.280 nan 0.000 0.589 657 Y N -1.704 118.681 120.300 0.141 0.000 4.881 657 Y HA -0.345 4.195 4.550 -0.018 0.000 0.241 657 Y C 0.928 176.849 175.900 0.036 0.000 0.985 657 Y CA 0.651 58.796 58.100 0.075 0.000 1.976 657 Y CB -1.181 37.327 38.460 0.080 0.000 1.528 657 Y HN 0.462 nan 8.280 nan 0.000 0.581 658 K N 2.412 122.875 120.400 0.105 0.000 2.249 658 K HA 0.507 4.817 4.320 -0.016 0.000 0.280 658 K C 0.964 177.585 176.600 0.034 0.000 1.033 658 K CA 0.736 57.054 56.287 0.052 0.000 0.946 658 K CB 1.291 33.789 32.500 -0.003 0.000 1.005 658 K HN 0.134 nan 8.250 nan 0.000 0.469 659 K N 1.545 121.962 120.400 0.028 0.000 2.286 659 K HA -0.123 4.187 4.320 -0.016 0.000 0.203 659 K C 1.501 178.095 176.600 -0.009 0.000 1.045 659 K CA 2.351 58.645 56.287 0.011 0.000 0.935 659 K CB -1.241 31.264 32.500 0.008 0.000 0.737 659 K HN 0.893 nan 8.250 nan 0.000 0.460 660 T N -2.553 111.991 114.554 -0.015 0.000 3.081 660 T HA 0.087 4.428 4.350 -0.016 0.000 0.250 660 T C 0.915 175.591 174.700 -0.040 0.000 1.100 660 T CA 0.343 62.426 62.100 -0.029 0.000 1.038 660 T CB -0.205 68.644 68.868 -0.031 0.000 0.962 660 T HN 0.298 nan 8.240 nan 0.000 0.516 661 T N 4.118 118.649 114.554 -0.038 0.000 2.888 661 T HA 0.189 4.530 4.350 -0.016 0.000 0.301 661 T C 0.547 175.225 174.700 -0.037 0.000 1.001 661 T CA -0.234 61.837 62.100 -0.048 0.000 1.147 661 T CB 0.154 68.991 68.868 -0.051 0.000 0.931 661 T HN 0.394 nan 8.240 nan 0.000 0.541 662 N N 0.952 119.629 118.700 -0.038 0.000 2.828 662 N HA -0.156 4.574 4.740 -0.016 0.000 0.248 662 N C 1.268 176.760 175.510 -0.030 0.000 1.044 662 N CA 1.080 54.120 53.050 -0.016 0.000 0.851 662 N CB -1.398 37.108 38.487 0.031 0.000 1.136 662 N HN 0.854 nan 8.380 nan 0.000 0.572 663 G N -0.270 108.504 108.800 -0.044 0.000 2.598 663 G HA2 -0.170 3.780 3.960 -0.016 0.000 0.215 663 G HA3 -0.170 3.780 3.960 -0.016 0.000 0.215 663 G C 1.315 176.192 174.900 -0.039 0.000 1.131 663 G CA 0.311 45.386 45.100 -0.042 0.000 0.785 663 G HN 0.250 nan 8.290 nan 0.000 0.539 664 R N -0.130 120.340 120.500 -0.051 0.000 2.507 664 R HA 0.289 4.620 4.340 -0.016 0.000 0.298 664 R C -0.177 176.085 176.300 -0.062 0.000 0.999 664 R CA -0.167 55.892 56.100 -0.068 0.000 1.082 664 R CB 0.157 30.400 30.300 -0.095 0.000 1.246 664 R HN 0.285 nan 8.270 nan 0.000 0.553 665 L N 2.372 123.585 121.223 -0.017 0.000 2.289 665 L HA 0.400 4.730 4.340 -0.016 0.000 0.285 665 L C -2.143 174.777 176.870 0.083 0.000 1.049 665 L CA -2.206 52.650 54.840 0.027 0.000 0.804 665 L CB 1.084 43.190 42.059 0.080 0.000 1.195 665 L HN -0.359 nan 8.230 nan 0.000 0.428 666 P HA -0.076 nan 4.420 nan 0.000 0.258 666 P C 1.098 178.584 177.300 0.310 0.000 1.187 666 P CA -0.062 63.153 63.100 0.193 0.000 0.767 666 P CB 0.659 32.452 31.700 0.155 0.000 0.770 667 V N 3.114 123.165 119.914 0.230 0.000 2.392 667 V HA -0.287 3.824 4.120 -0.016 0.000 0.249 667 V C 1.554 177.669 176.094 0.034 0.000 1.059 667 V CA 1.473 63.879 62.300 0.176 0.000 1.051 667 V CB -1.066 30.837 31.823 0.133 0.000 0.658 667 V HN 0.397 nan 8.190 nan 0.000 0.455 668 K N -1.181 119.267 120.400 0.081 0.000 2.515 668 K HA -0.047 4.263 4.320 -0.016 0.000 0.196 668 K C 1.570 178.118 176.600 -0.088 0.000 1.038 668 K CA 1.367 57.574 56.287 -0.132 0.000 0.967 668 K CB -0.144 32.207 32.500 -0.248 0.000 0.780 668 K HN 0.706 nan 8.250 nan 0.000 0.483 669 W N -0.063 121.345 121.300 0.181 0.000 2.870 669 W HA 0.260 4.910 4.660 -0.017 0.000 0.358 669 W C 0.251 176.973 176.519 0.339 0.000 1.043 669 W CA -0.526 56.992 57.345 0.288 0.000 1.692 669 W CB 0.352 29.947 29.460 0.225 0.000 1.100 669 W HN -0.042 nan 8.180 nan 0.000 0.557 670 M N 0.971 120.795 119.600 0.373 0.000 2.211 670 M HA 0.326 4.797 4.480 -0.016 0.000 0.356 670 M C 0.632 176.797 176.300 -0.225 0.000 1.216 670 M CA -0.018 55.404 55.300 0.204 0.000 1.134 670 M CB 1.175 33.922 32.600 0.246 0.000 1.564 670 M HN -0.234 nan 8.290 nan 0.000 0.463 671 A N 5.474 128.060 122.820 -0.389 0.000 2.425 671 A HA 0.313 4.624 4.320 -0.016 0.000 0.249 671 A C -1.963 175.249 177.584 -0.620 0.000 1.084 671 A CA -1.307 50.155 52.037 -0.959 0.000 0.781 671 A CB -0.264 18.477 19.000 -0.433 0.000 1.019 671 A HN 0.621 nan 8.150 nan 0.000 0.490 672 P HA -0.223 nan 4.420 nan 0.000 0.216 672 P C 1.398 178.507 177.300 -0.318 0.000 1.153 672 P CA 1.683 64.580 63.100 -0.338 0.000 0.858 672 P CB 0.118 31.774 31.700 -0.074 0.000 0.789 673 E N 0.231 120.335 120.200 -0.160 0.000 2.204 673 E HA -0.174 4.166 4.350 -0.016 0.000 0.195 673 E C 1.862 178.388 176.600 -0.123 0.000 0.990 673 E CA 1.604 57.970 56.400 -0.055 0.000 0.821 673 E CB -1.170 28.514 29.700 -0.027 0.000 0.750 673 E HN 0.143 nan 8.360 nan 0.000 0.477 674 A N 1.071 123.769 122.820 -0.203 0.000 1.978 674 A HA -0.097 4.213 4.320 -0.016 0.000 0.220 674 A C 2.189 179.664 177.584 -0.181 0.000 1.170 674 A CA 1.375 53.338 52.037 -0.124 0.000 0.636 674 A CB -0.432 18.542 19.000 -0.044 0.000 0.810 674 A HN 0.281 nan 8.150 nan 0.000 0.448 675 L N -2.437 118.530 121.223 -0.426 0.000 2.189 675 L HA 0.215 4.546 4.340 -0.016 0.000 0.199 675 L C 2.018 178.646 176.870 -0.403 0.000 1.074 675 L CA 1.253 55.748 54.840 -0.575 0.000 0.783 675 L CB -0.405 40.928 42.059 -1.210 0.000 0.955 675 L HN 0.335 nan 8.230 nan 0.000 0.460 676 F N -0.151 119.649 119.950 -0.249 0.000 2.293 676 F HA -0.111 4.405 4.527 -0.018 0.000 0.300 676 F C 1.856 177.616 175.800 -0.067 0.000 1.086 676 F CA 0.910 58.816 58.000 -0.158 0.000 1.375 676 F CB -0.502 38.410 39.000 -0.146 0.000 1.045 676 F HN 0.187 nan 8.300 nan 0.000 0.516 677 D N -1.388 119.092 120.400 0.133 0.000 2.479 677 D HA 0.079 4.709 4.640 -0.016 0.000 0.216 677 D C 0.518 176.949 176.300 0.217 0.000 1.110 677 D CA 0.160 54.265 54.000 0.175 0.000 0.841 677 D CB 0.393 41.301 40.800 0.181 0.000 1.040 677 D HN -0.087 nan 8.370 nan 0.000 0.505 678 R N 0.262 120.819 120.500 0.096 0.000 3.656 678 R HA -0.115 4.215 4.340 -0.016 0.000 0.297 678 R C 0.092 176.425 176.300 0.056 0.000 1.166 678 R CA 0.429 56.572 56.100 0.070 0.000 0.799 678 R CB -2.934 27.430 30.300 0.106 0.000 1.285 678 R HN 0.312 nan 8.270 nan 0.000 0.477 679 V N -3.576 116.376 119.914 0.064 0.000 3.166 679 V HA 0.880 4.991 4.120 -0.016 0.000 0.317 679 V C -0.502 175.653 176.094 0.102 0.000 1.136 679 V CA -0.991 61.349 62.300 0.067 0.000 1.035 679 V CB 2.867 34.718 31.823 0.046 0.000 1.110 679 V HN 0.165 nan 8.190 nan 0.000 0.450 680 Y N 0.823 121.137 120.300 0.024 0.000 2.287 680 Y HA 0.576 5.118 4.550 -0.013 0.000 0.321 680 Y C -0.099 175.797 175.900 -0.006 0.000 1.173 680 Y CA 0.272 58.379 58.100 0.011 0.000 1.124 680 Y CB 1.592 40.049 38.460 -0.004 0.000 1.201 680 Y HN 1.229 nan 8.280 nan 0.000 0.421 681 T N -0.454 114.048 114.554 -0.086 0.000 2.841 681 T HA 0.308 4.649 4.350 -0.016 0.000 0.276 681 T C 0.752 175.441 174.700 -0.019 0.000 1.003 681 T CA -0.545 61.523 62.100 -0.054 0.000 0.995 681 T CB 1.113 69.957 68.868 -0.041 0.000 1.260 681 T HN 0.670 nan 8.240 nan 0.000 0.581 682 H N 0.089 119.258 119.070 0.166 0.000 2.423 682 H HA -0.007 4.538 4.556 -0.018 0.000 0.297 682 H C 2.141 177.544 175.328 0.125 0.000 1.075 682 H CA 1.300 57.485 56.048 0.229 0.000 1.342 682 H CB 0.032 29.915 29.762 0.203 0.000 1.395 682 H HN 0.500 nan 8.280 nan 0.000 0.530 683 Q N 0.368 120.240 119.800 0.120 0.000 2.364 683 Q HA -0.034 4.297 4.340 -0.016 0.000 0.207 683 Q C 2.269 178.304 176.000 0.060 0.000 0.970 683 Q CA 0.439 56.263 55.803 0.034 0.000 0.888 683 Q CB -0.065 28.686 28.738 0.022 0.000 0.951 683 Q HN 0.327 nan 8.270 nan 0.000 0.469 684 S N 1.168 116.835 115.700 -0.056 0.000 2.387 684 S HA -0.092 4.368 4.470 -0.016 0.000 0.226 684 S C 1.305 175.989 174.600 0.139 0.000 1.026 684 S CA 0.882 58.953 58.200 -0.214 0.000 0.972 684 S CB -0.014 62.489 63.200 -1.162 0.000 0.814 684 S HN 0.313 nan 8.310 nan 0.000 0.477 685 D N 1.219 121.820 120.400 0.335 0.000 2.178 685 D HA -0.073 4.558 4.640 -0.016 0.000 0.202 685 D C 2.116 178.803 176.300 0.646 0.000 0.974 685 D CA 1.002 55.375 54.000 0.621 0.000 0.841 685 D CB -0.352 40.913 40.800 0.776 0.000 0.953 685 D HN 0.398 nan 8.370 nan 0.000 0.478 686 V N -1.145 118.954 119.914 0.308 0.000 2.667 686 V HA -0.082 4.029 4.120 -0.016 0.000 0.252 686 V C 2.056 178.353 176.094 0.338 0.000 1.065 686 V CA 0.856 63.212 62.300 0.093 0.000 1.083 686 V CB -0.665 30.915 31.823 -0.405 0.000 0.692 686 V HN 0.272 nan 8.190 nan 0.000 0.468 687 W N 1.842 123.288 121.300 0.244 0.000 2.354 687 W HA -0.166 4.482 4.660 -0.021 0.000 0.315 687 W C 2.417 179.221 176.519 0.474 0.000 1.206 687 W CA 2.443 60.005 57.345 0.362 0.000 1.290 687 W CB -0.775 28.852 29.460 0.278 0.000 1.152 687 W HN 0.430 nan 8.180 nan 0.000 0.489 688 S N 0.907 117.076 115.700 0.782 0.000 2.370 688 S HA -0.257 4.203 4.470 -0.016 0.000 0.226 688 S C 1.606 176.542 174.600 0.561 0.000 1.033 688 S CA 1.726 60.347 58.200 0.702 0.000 1.011 688 S CB -1.169 62.414 63.200 0.638 0.000 0.852 688 S HN 0.334 nan 8.310 nan 0.000 0.457 689 F N 2.554 122.752 119.950 0.413 0.000 2.202 689 F HA -0.046 4.474 4.527 -0.012 0.000 0.301 689 F C 2.256 178.207 175.800 0.252 0.000 1.082 689 F CA 1.142 59.344 58.000 0.337 0.000 1.313 689 F CB -0.791 38.468 39.000 0.433 0.000 1.024 689 F HN 0.234 nan 8.300 nan 0.000 0.495 690 G N -0.289 108.706 108.800 0.325 0.000 2.418 690 G HA2 -0.214 3.737 3.960 -0.016 0.000 0.217 690 G HA3 -0.214 3.737 3.960 -0.016 0.000 0.217 690 G C 1.718 176.843 174.900 0.375 0.000 1.158 690 G CA 1.145 46.280 45.100 0.058 0.000 0.771 690 G HN 0.320 nan 8.290 nan 0.000 0.545 691 V N 0.864 121.095 119.914 0.529 0.000 2.358 691 V HA -0.119 3.992 4.120 -0.016 0.000 0.246 691 V C 2.664 178.962 176.094 0.340 0.000 1.047 691 V CA 1.536 64.045 62.300 0.347 0.000 1.035 691 V CB -0.470 31.373 31.823 0.033 0.000 0.658 691 V HN 0.363 nan 8.190 nan 0.000 0.452 692 L N -0.429 120.965 121.223 0.286 0.000 2.079 692 L HA -0.191 4.139 4.340 -0.016 0.000 0.210 692 L C 2.245 179.141 176.870 0.044 0.000 1.081 692 L CA 2.047 56.979 54.840 0.153 0.000 0.752 692 L CB -0.582 41.432 42.059 -0.076 0.000 0.896 692 L HN 0.228 nan 8.230 nan 0.000 0.433 693 M N -2.440 117.147 119.600 -0.022 0.000 2.117 693 M HA -0.242 4.229 4.480 -0.016 0.000 0.262 693 M C 2.179 178.668 176.300 0.315 0.000 1.065 693 M CA 2.132 57.483 55.300 0.085 0.000 1.114 693 M CB -0.584 32.057 32.600 0.070 0.000 1.361 693 M HN 0.537 nan 8.290 nan 0.000 0.408 694 W N 1.695 123.100 121.300 0.176 0.000 2.358 694 W HA -0.168 4.482 4.660 -0.017 0.000 0.303 694 W C 1.999 178.607 176.519 0.148 0.000 1.208 694 W CA 1.611 59.081 57.345 0.208 0.000 1.274 694 W CB -0.085 29.510 29.460 0.226 0.000 1.138 694 W HN 0.198 nan 8.180 nan 0.000 0.515 695 E N 0.164 120.590 120.200 0.377 0.000 2.058 695 E HA -0.272 4.069 4.350 -0.016 0.000 0.194 695 E C 2.104 178.702 176.600 -0.004 0.000 0.997 695 E CA 1.938 58.462 56.400 0.206 0.000 0.801 695 E CB -0.561 29.319 29.700 0.300 0.000 0.746 695 E HN 0.382 nan 8.360 nan 0.000 0.450 696 I N 0.237 120.799 120.570 -0.014 0.000 2.142 696 I HA -0.261 3.899 4.170 -0.016 0.000 0.240 696 I C 1.975 177.905 176.117 -0.312 0.000 1.078 696 I CA 1.256 62.452 61.300 -0.174 0.000 1.343 696 I CB -0.240 37.604 38.000 -0.261 0.000 1.046 696 I HN 0.027 nan 8.210 nan 0.000 0.405 697 F N 0.690 120.560 119.950 -0.134 0.000 2.699 697 F HA -0.101 4.417 4.527 -0.015 0.000 0.298 697 F C 2.372 178.015 175.800 -0.262 0.000 1.154 697 F CA 1.188 59.096 58.000 -0.154 0.000 1.457 697 F CB -0.540 38.396 39.000 -0.106 0.000 1.106 697 F HN 0.155 nan 8.300 nan 0.000 0.585 698 T N -3.188 111.189 114.554 -0.296 0.000 3.105 698 T HA 0.226 4.567 4.350 -0.016 0.000 0.253 698 T C 0.737 175.300 174.700 -0.230 0.000 1.047 698 T CA -0.155 61.702 62.100 -0.405 0.000 0.944 698 T CB -0.562 67.784 68.868 -0.869 0.000 1.016 698 T HN 0.182 nan 8.240 nan 0.000 0.544 699 L N 0.751 121.872 121.223 -0.171 0.000 3.597 699 L HA -0.185 4.146 4.340 -0.016 0.000 0.440 699 L C 1.176 178.006 176.870 -0.066 0.000 1.277 699 L CA 0.455 55.228 54.840 -0.111 0.000 0.852 699 L CB -2.308 39.694 42.059 -0.095 0.000 1.708 699 L HN 0.719 nan 8.230 nan 0.000 0.885 700 G N -1.506 107.268 108.800 -0.043 0.000 2.131 700 G HA2 -0.078 3.873 3.960 -0.016 0.000 0.201 700 G HA3 -0.078 3.873 3.960 -0.016 0.000 0.201 700 G C 0.520 175.454 174.900 0.055 0.000 1.000 700 G CA -0.018 45.100 45.100 0.029 0.000 0.680 700 G HN 1.087 nan 8.290 nan 0.000 0.514 701 G N -0.051 108.741 108.800 -0.013 0.000 2.594 701 G HA2 0.481 4.431 3.960 -0.016 0.000 0.243 701 G HA3 0.481 4.431 3.960 -0.016 0.000 0.243 701 G C 0.364 175.458 174.900 0.324 0.000 1.229 701 G CA 0.650 45.784 45.100 0.056 0.000 0.843 701 G HN 0.827 nan 8.290 nan 0.000 0.578 702 S N 3.151 119.052 115.700 0.335 0.000 2.439 702 S HA 0.347 4.807 4.470 -0.016 0.000 0.282 702 S C -1.873 172.863 174.600 0.226 0.000 1.170 702 S CA -0.782 57.590 58.200 0.286 0.000 1.054 702 S CB 1.421 64.733 63.200 0.187 0.000 0.956 702 S HN 0.556 nan 8.310 nan 0.000 0.490 703 P HA -0.017 nan 4.420 nan 0.000 0.266 703 P C -0.760 176.239 177.300 -0.501 0.000 1.195 703 P CA 0.080 62.761 63.100 -0.699 0.000 0.768 703 P CB -0.088 31.093 31.700 -0.864 0.000 0.838 704 Y N -0.440 119.483 120.300 -0.627 0.000 3.037 704 Y HA -0.171 4.368 4.550 -0.017 0.000 0.204 704 Y C -1.340 174.447 175.900 -0.188 0.000 1.275 704 Y CA -0.123 57.761 58.100 -0.361 0.000 1.066 704 Y CB -2.710 35.550 38.460 -0.334 0.000 1.305 704 Y HN 0.430 nan 8.280 nan 0.000 0.499 705 P HA 0.099 nan 4.420 nan 0.000 0.262 705 P C 1.237 178.557 177.300 0.034 0.000 1.182 705 P CA 1.815 64.940 63.100 0.041 0.000 0.761 705 P CB 1.180 32.935 31.700 0.092 0.000 0.795 706 G N 3.060 111.877 108.800 0.030 0.000 2.212 706 G HA2 -0.259 3.691 3.960 -0.016 0.000 0.266 706 G HA3 -0.259 3.691 3.960 -0.016 0.000 0.266 706 G C 0.139 175.033 174.900 -0.009 0.000 0.978 706 G CA -0.045 45.063 45.100 0.013 0.000 0.632 706 G HN 0.556 nan 8.290 nan 0.000 0.537 707 I N 3.507 124.067 120.570 -0.016 0.000 2.306 707 I HA 0.281 4.442 4.170 -0.016 0.000 0.288 707 I C -1.696 174.380 176.117 -0.068 0.000 1.036 707 I CA -2.236 59.027 61.300 -0.061 0.000 1.221 707 I CB 1.395 39.337 38.000 -0.097 0.000 1.385 707 I HN -0.072 nan 8.210 nan 0.000 0.472 708 P HA -0.041 nan 4.420 nan 0.000 0.269 708 P C 1.167 178.419 177.300 -0.080 0.000 1.209 708 P CA -0.117 62.956 63.100 -0.045 0.000 0.776 708 P CB 1.330 33.014 31.700 -0.027 0.000 0.876 709 V N 0.905 120.782 119.914 -0.063 0.000 2.469 709 V HA -0.275 3.836 4.120 -0.016 0.000 0.251 709 V C 1.914 177.974 176.094 -0.058 0.000 1.064 709 V CA 1.913 64.159 62.300 -0.090 0.000 1.066 709 V CB -1.632 30.177 31.823 -0.024 0.000 0.667 709 V HN 0.374 nan 8.190 nan 0.000 0.461 710 E N 1.712 121.900 120.200 -0.020 0.000 2.160 710 E HA -0.199 4.142 4.350 -0.016 0.000 0.195 710 E C 1.933 178.534 176.600 0.001 0.000 0.991 710 E CA 1.757 58.160 56.400 0.006 0.000 0.810 710 E CB -0.204 29.500 29.700 0.006 0.000 0.742 710 E HN 1.010 nan 8.360 nan 0.000 0.466 711 E N -0.177 119.998 120.200 -0.042 0.000 2.651 711 E HA 0.063 4.404 4.350 -0.016 0.000 0.208 711 E C 1.264 177.797 176.600 -0.111 0.000 0.997 711 E CA -0.148 56.223 56.400 -0.048 0.000 1.020 711 E CB 0.191 29.860 29.700 -0.051 0.000 1.052 711 E HN 0.126 nan 8.360 nan 0.000 0.465 712 L N 0.127 121.235 121.223 -0.192 0.000 2.049 712 L HA 0.123 4.453 4.340 -0.016 0.000 0.203 712 L C 1.767 178.433 176.870 -0.340 0.000 1.074 712 L CA 1.688 56.297 54.840 -0.384 0.000 0.749 712 L CB -0.542 41.130 42.059 -0.645 0.000 0.907 712 L HN 0.124 nan 8.230 nan 0.000 0.439 713 F N 0.458 120.337 119.950 -0.119 0.000 2.250 713 F HA -0.221 4.295 4.527 -0.017 0.000 0.301 713 F C 2.554 178.410 175.800 0.092 0.000 1.077 713 F CA 1.743 59.729 58.000 -0.023 0.000 1.348 713 F CB -0.367 38.608 39.000 -0.042 0.000 1.040 713 F HN 0.169 nan 8.300 nan 0.000 0.509 714 K N 1.006 121.519 120.400 0.188 0.000 2.026 714 K HA -0.168 4.143 4.320 -0.016 0.000 0.208 714 K C 1.992 178.632 176.600 0.067 0.000 1.048 714 K CA 1.312 57.669 56.287 0.118 0.000 0.929 714 K CB -0.312 32.221 32.500 0.055 0.000 0.713 714 K HN 0.282 nan 8.250 nan 0.000 0.439 715 L N 1.117 122.343 121.223 0.004 0.000 2.083 715 L HA -0.193 4.137 4.340 -0.016 0.000 0.209 715 L C 2.458 179.387 176.870 0.099 0.000 1.083 715 L CA 0.982 55.817 54.840 -0.008 0.000 0.752 715 L CB -0.400 41.560 42.059 -0.164 0.000 0.899 715 L HN 0.256 nan 8.230 nan 0.000 0.433 716 L N -0.435 120.840 121.223 0.088 0.000 2.046 716 L HA -0.239 4.091 4.340 -0.016 0.000 0.208 716 L C 2.665 179.641 176.870 0.178 0.000 1.077 716 L CA 1.400 56.328 54.840 0.147 0.000 0.747 716 L CB -0.535 41.592 42.059 0.113 0.000 0.896 716 L HN 0.222 nan 8.230 nan 0.000 0.432 717 K N 0.354 120.862 120.400 0.179 0.000 2.074 717 K HA -0.225 4.085 4.320 -0.016 0.000 0.209 717 K C 1.808 178.450 176.600 0.069 0.000 1.048 717 K CA 1.632 57.981 56.287 0.103 0.000 0.926 717 K CB -0.098 32.416 32.500 0.024 0.000 0.713 717 K HN 0.305 nan 8.250 nan 0.000 0.444 718 E N -0.878 119.365 120.200 0.072 0.000 2.515 718 E HA -0.059 4.281 4.350 -0.016 0.000 0.201 718 E C 0.755 177.402 176.600 0.079 0.000 1.071 718 E CA 0.488 56.925 56.400 0.060 0.000 0.880 718 E CB 0.165 29.897 29.700 0.054 0.000 0.828 718 E HN 0.537 nan 8.360 nan 0.000 0.540 719 G N 1.301 110.163 108.800 0.102 0.000 2.141 719 G HA2 -0.329 3.622 3.960 -0.016 0.000 0.242 719 G HA3 -0.329 3.622 3.960 -0.016 0.000 0.242 719 G C 0.007 174.968 174.900 0.101 0.000 0.982 719 G CA 0.262 45.418 45.100 0.093 0.000 0.662 719 G HN 0.533 nan 8.290 nan 0.000 0.527 720 H N 1.288 120.385 119.070 0.046 0.000 2.815 720 H HA 0.700 5.247 4.556 -0.015 0.000 0.350 720 H C 0.621 175.973 175.328 0.040 0.000 1.080 720 H CA 0.311 56.379 56.048 0.034 0.000 1.433 720 H CB 0.493 30.259 29.762 0.007 0.000 1.432 720 H HN 0.265 nan 8.280 nan 0.000 0.592 721 R N 4.084 124.120 120.500 -0.773 0.000 2.707 721 R HA 0.230 4.561 4.340 -0.016 0.000 0.272 721 R C -0.518 175.400 176.300 -0.636 0.000 1.011 721 R CA -0.999 54.753 56.100 -0.580 0.000 0.893 721 R CB 1.529 31.752 30.300 -0.128 0.000 1.233 721 R HN 0.739 nan 8.270 nan 0.000 0.464 722 M N 1.472 120.700 119.600 -0.619 0.000 2.248 722 M HA 0.079 4.550 4.480 -0.016 0.000 0.337 722 M C 0.164 176.521 176.300 0.095 0.000 1.121 722 M CA 0.443 55.484 55.300 -0.432 0.000 1.155 722 M CB 0.307 32.292 32.600 -1.025 0.000 1.514 722 M HN 0.266 nan 8.290 nan 0.000 0.452 723 D N 1.850 122.335 120.400 0.143 0.000 2.377 723 D HA 0.101 4.732 4.640 -0.016 0.000 0.245 723 D C -0.162 176.199 176.300 0.102 0.000 1.196 723 D CA -0.103 53.989 54.000 0.155 0.000 0.962 723 D CB 0.605 41.453 40.800 0.081 0.000 1.127 723 D HN 0.392 nan 8.370 nan 0.000 0.471 724 K N 1.105 121.202 120.400 -0.505 0.000 2.379 724 K HA 0.179 4.489 4.320 -0.016 0.000 0.284 724 K C -2.401 174.064 176.600 -0.226 0.000 1.044 724 K CA -1.107 54.717 56.287 -0.772 0.000 0.974 724 K CB 0.316 32.141 32.500 -1.125 0.000 0.962 724 K HN 0.008 nan 8.250 nan 0.000 0.474 725 P HA 0.009 nan 4.420 nan 0.000 0.271 725 P C -0.097 177.137 177.300 -0.110 0.000 1.220 725 P CA -0.041 62.967 63.100 -0.153 0.000 0.768 725 P CB 1.249 32.808 31.700 -0.235 0.000 0.848 726 A N 4.262 127.031 122.820 -0.084 0.000 1.940 726 A HA -0.246 4.065 4.320 -0.016 0.000 0.221 726 A C 1.354 178.915 177.584 -0.039 0.000 1.190 726 A CA 2.124 54.125 52.037 -0.061 0.000 0.647 726 A CB -1.062 17.911 19.000 -0.045 0.000 0.821 726 A HN 0.742 nan 8.150 nan 0.000 0.457 727 N N -1.280 117.423 118.700 0.004 0.000 2.451 727 N HA 0.159 4.889 4.740 -0.016 0.000 0.264 727 N C -0.428 175.185 175.510 0.172 0.000 1.167 727 N CA 0.223 53.314 53.050 0.069 0.000 0.898 727 N CB -0.411 38.136 38.487 0.101 0.000 1.176 727 N HN 0.392 nan 8.380 nan 0.000 0.507 728 C N 1.407 120.735 119.300 0.047 0.000 2.455 728 C HA 0.629 5.079 4.460 -0.016 0.000 0.320 728 C C 0.808 175.742 174.990 -0.093 0.000 1.226 728 C CA -0.301 58.693 59.018 -0.040 0.000 1.569 728 C CB 0.651 28.262 27.740 -0.214 0.000 2.200 728 C HN 0.567 nan 8.230 nan 0.000 0.491 729 T N 3.304 117.812 114.554 -0.077 0.000 2.860 729 T HA 0.186 4.527 4.350 -0.016 0.000 0.299 729 T C 1.114 175.786 174.700 -0.048 0.000 1.045 729 T CA -0.183 61.861 62.100 -0.092 0.000 1.071 729 T CB 0.563 69.387 68.868 -0.074 0.000 0.985 729 T HN 0.764 nan 8.240 nan 0.000 0.537 730 N N 0.852 119.535 118.700 -0.028 0.000 2.069 730 N HA -0.145 4.585 4.740 -0.016 0.000 0.191 730 N C 1.721 177.258 175.510 0.046 0.000 1.031 730 N CA 1.589 54.657 53.050 0.030 0.000 0.852 730 N CB -0.513 37.983 38.487 0.015 0.000 1.018 730 N HN 0.897 nan 8.380 nan 0.000 0.423 731 E N 0.579 120.785 120.200 0.010 0.000 2.085 731 E HA -0.121 4.219 4.350 -0.016 0.000 0.194 731 E C 1.835 178.424 176.600 -0.020 0.000 0.994 731 E CA 0.767 57.168 56.400 0.002 0.000 0.801 731 E CB -0.046 29.663 29.700 0.014 0.000 0.743 731 E HN 0.301 nan 8.360 nan 0.000 0.453 732 L N -0.167 121.033 121.223 -0.038 0.000 2.217 732 L HA -0.124 4.207 4.340 -0.016 0.000 0.211 732 L C 2.340 179.136 176.870 -0.124 0.000 1.107 732 L CA 0.580 55.348 54.840 -0.120 0.000 0.783 732 L CB -0.299 41.579 42.059 -0.302 0.000 0.919 732 L HN 0.267 nan 8.230 nan 0.000 0.442 733 Y N 0.647 120.828 120.300 -0.198 0.000 2.263 733 Y HA -0.160 4.382 4.550 -0.012 0.000 0.292 733 Y C 2.453 178.245 175.900 -0.179 0.000 1.130 733 Y CA 1.255 59.249 58.100 -0.176 0.000 1.179 733 Y CB -0.149 38.249 38.460 -0.104 0.000 0.998 733 Y HN 0.063 nan 8.280 nan 0.000 0.532 734 M N -0.909 118.584 119.600 -0.177 0.000 2.213 734 M HA -0.238 4.233 4.480 -0.016 0.000 0.263 734 M C 2.371 178.504 176.300 -0.278 0.000 1.062 734 M CA 1.843 56.998 55.300 -0.242 0.000 1.105 734 M CB -0.352 32.188 32.600 -0.100 0.000 1.385 734 M HN 0.360 nan 8.290 nan 0.000 0.417 735 M N 0.205 119.671 119.600 -0.225 0.000 2.132 735 M HA -0.174 4.296 4.480 -0.016 0.000 0.263 735 M C 2.197 178.280 176.300 -0.362 0.000 1.065 735 M CA 1.633 56.809 55.300 -0.207 0.000 1.122 735 M CB 0.016 32.554 32.600 -0.103 0.000 1.365 735 M HN 0.243 nan 8.290 nan 0.000 0.411 736 M N -0.562 118.732 119.600 -0.511 0.000 2.086 736 M HA -0.220 4.251 4.480 -0.016 0.000 0.261 736 M C 2.035 177.499 176.300 -1.394 0.000 1.067 736 M CA 1.460 56.189 55.300 -0.952 0.000 1.116 736 M CB -0.478 31.559 32.600 -0.939 0.000 1.348 736 M HN 0.152 nan 8.290 nan 0.000 0.407 737 R N 0.642 120.535 120.500 -1.012 0.000 2.096 737 R HA -0.111 4.219 4.340 -0.016 0.000 0.235 737 R C 1.569 177.632 176.300 -0.395 0.000 1.127 737 R CA 1.259 56.960 56.100 -0.665 0.000 0.968 737 R CB -1.139 28.845 30.300 -0.526 0.000 0.861 737 R HN 0.477 nan 8.270 nan 0.000 0.440 738 D N 0.246 120.446 120.400 -0.332 0.000 2.097 738 D HA -0.122 4.508 4.640 -0.016 0.000 0.195 738 D C 1.971 178.184 176.300 -0.145 0.000 0.989 738 D CA 0.976 54.891 54.000 -0.142 0.000 0.827 738 D CB -0.427 40.297 40.800 -0.127 0.000 0.966 738 D HN 0.142 nan 8.370 nan 0.000 0.456 739 C N 0.549 119.652 119.300 -0.328 0.000 2.403 739 C HA -0.153 4.298 4.460 -0.016 0.000 0.279 739 C C 1.595 176.462 174.990 -0.206 0.000 1.269 739 C CA 0.175 59.022 59.018 -0.284 0.000 1.774 739 C CB -0.984 26.516 27.740 -0.401 0.000 1.993 739 C HN 0.448 nan 8.230 nan 0.000 0.496 740 W N 0.174 121.254 121.300 -0.367 0.000 3.213 740 W HA 0.321 4.972 4.660 -0.014 0.000 0.430 740 W C 0.690 177.163 176.519 -0.077 0.000 0.975 740 W CA -1.031 55.894 57.345 -0.700 0.000 2.015 740 W CB -1.814 27.041 29.460 -1.008 0.000 1.047 740 W HN 0.500 nan 8.180 nan 0.000 0.797 741 H N 0.283 119.460 119.070 0.178 0.000 2.815 741 H HA 0.295 4.851 4.556 -0.001 0.000 0.350 741 H C 1.546 177.076 175.328 0.336 0.000 1.080 741 H CA 0.879 57.041 56.048 0.190 0.000 1.433 741 H CB 1.531 31.352 29.762 0.097 0.000 1.432 741 H HN 0.084 nan 8.280 nan 0.000 0.592 742 A N 4.365 127.322 122.820 0.229 0.000 1.902 742 A HA -0.055 4.255 4.320 -0.016 0.000 0.217 742 A C 0.595 178.391 177.584 0.352 0.000 1.181 742 A CA 1.209 53.428 52.037 0.303 0.000 0.623 742 A CB -0.276 18.812 19.000 0.146 0.000 0.818 742 A HN 0.416 nan 8.150 nan 0.000 0.443 743 V N 0.776 121.009 119.914 0.532 0.000 2.432 743 V HA 0.138 4.248 4.120 -0.016 0.000 0.271 743 V C -1.544 174.659 176.094 0.181 0.000 1.046 743 V CA -0.993 61.473 62.300 0.277 0.000 0.945 743 V CB 0.971 32.898 31.823 0.172 0.000 0.992 743 V HN 0.211 nan 8.190 nan 0.000 0.471 744 P HA -0.165 nan 4.420 nan 0.000 0.215 744 P C 1.820 179.134 177.300 0.024 0.000 1.157 744 P CA 1.849 65.001 63.100 0.087 0.000 0.874 744 P CB 0.092 31.822 31.700 0.050 0.000 0.790 745 S N -1.336 114.361 115.700 -0.004 0.000 2.474 745 S HA -0.147 4.314 4.470 -0.016 0.000 0.235 745 S C 1.840 176.381 174.600 -0.099 0.000 0.997 745 S CA 0.841 59.018 58.200 -0.038 0.000 0.949 745 S CB -0.998 62.186 63.200 -0.027 0.000 0.766 745 S HN 0.238 nan 8.310 nan 0.000 0.517 746 Q N 0.296 119.988 119.800 -0.181 0.000 2.360 746 Q HA 0.226 4.556 4.340 -0.016 0.000 0.202 746 Q C 0.289 176.100 176.000 -0.316 0.000 0.915 746 Q CA -0.046 55.528 55.803 -0.383 0.000 0.943 746 Q CB 0.319 28.530 28.738 -0.878 0.000 1.064 746 Q HN 0.540 nan 8.270 nan 0.000 0.511 747 R N 1.499 121.921 120.500 -0.131 0.000 2.531 747 R HA 0.232 4.562 4.340 -0.016 0.000 0.273 747 R C -2.231 174.008 176.300 -0.102 0.000 1.070 747 R CA -1.662 54.406 56.100 -0.052 0.000 1.112 747 R CB 0.128 30.449 30.300 0.034 0.000 1.049 747 R HN 0.009 nan 8.270 nan 0.000 0.508 748 P HA 0.019 nan 4.420 nan 0.000 0.274 748 P C -0.576 176.595 177.300 -0.215 0.000 1.256 748 P CA -0.287 62.727 63.100 -0.144 0.000 0.795 748 P CB 0.679 32.298 31.700 -0.135 0.000 1.038 749 T N -2.829 111.607 114.554 -0.197 0.000 2.927 749 T HA 0.335 4.676 4.350 -0.016 0.000 0.281 749 T C 1.042 175.568 174.700 -0.289 0.000 0.998 749 T CA -0.420 61.532 62.100 -0.248 0.000 1.019 749 T CB 0.158 68.957 68.868 -0.114 0.000 1.061 749 T HN 0.082 nan 8.240 nan 0.000 0.518 750 F N 0.311 120.192 119.950 -0.115 0.000 2.269 750 F HA 0.114 4.635 4.527 -0.009 0.000 0.301 750 F C 2.530 178.247 175.800 -0.139 0.000 1.082 750 F CA 0.981 58.869 58.000 -0.186 0.000 1.360 750 F CB -0.486 38.399 39.000 -0.191 0.000 1.041 750 F HN 0.654 nan 8.300 nan 0.000 0.512 751 K N 0.445 120.877 120.400 0.053 0.000 2.026 751 K HA -0.229 4.082 4.320 -0.016 0.000 0.208 751 K C 1.951 178.559 176.600 0.014 0.000 1.048 751 K CA 1.745 58.050 56.287 0.030 0.000 0.929 751 K CB -0.142 32.366 32.500 0.013 0.000 0.713 751 K HN 0.322 nan 8.250 nan 0.000 0.439 752 Q N 0.375 120.164 119.800 -0.018 0.000 2.123 752 Q HA -0.085 4.245 4.340 -0.016 0.000 0.199 752 Q C 2.268 178.261 176.000 -0.012 0.000 0.966 752 Q CA 1.233 57.024 55.803 -0.019 0.000 0.845 752 Q CB -0.049 28.662 28.738 -0.045 0.000 0.907 752 Q HN 0.310 nan 8.270 nan 0.000 0.439 753 L N 0.040 121.237 121.223 -0.043 0.000 2.042 753 L HA -0.204 4.127 4.340 -0.016 0.000 0.210 753 L C 2.363 179.261 176.870 0.047 0.000 1.076 753 L CA 0.842 55.663 54.840 -0.031 0.000 0.749 753 L CB -0.583 41.395 42.059 -0.136 0.000 0.893 753 L HN 0.100 nan 8.230 nan 0.000 0.432 754 V N -0.058 119.887 119.914 0.052 0.000 2.332 754 V HA -0.298 3.812 4.120 -0.016 0.000 0.248 754 V C 2.398 178.613 176.094 0.201 0.000 1.055 754 V CA 1.954 64.332 62.300 0.130 0.000 1.038 754 V CB -0.519 31.344 31.823 0.066 0.000 0.651 754 V HN 0.477 nan 8.190 nan 0.000 0.450 755 E N -0.065 120.204 120.200 0.114 0.000 2.051 755 E HA -0.224 4.116 4.350 -0.016 0.000 0.192 755 E C 1.999 178.645 176.600 0.075 0.000 0.991 755 E CA 1.541 57.995 56.400 0.091 0.000 0.799 755 E CB -0.229 29.503 29.700 0.052 0.000 0.748 755 E HN 0.631 nan 8.360 nan 0.000 0.449 756 D N 0.721 121.158 120.400 0.062 0.000 2.144 756 D HA -0.111 4.520 4.640 -0.016 0.000 0.200 756 D C 2.138 178.479 176.300 0.068 0.000 0.978 756 D CA 0.754 54.783 54.000 0.049 0.000 0.833 756 D CB -0.164 40.654 40.800 0.030 0.000 0.961 756 D HN 0.152 nan 8.370 nan 0.000 0.470 757 L N 0.638 121.933 121.223 0.120 0.000 2.093 757 L HA -0.172 4.158 4.340 -0.016 0.000 0.208 757 L C 2.181 179.081 176.870 0.051 0.000 1.085 757 L CA 1.075 56.006 54.840 0.153 0.000 0.755 757 L CB -0.252 41.988 42.059 0.301 0.000 0.904 757 L HN -0.053 nan 8.230 nan 0.000 0.435 758 D N 0.010 120.439 120.400 0.048 0.000 2.117 758 D HA -0.236 4.394 4.640 -0.016 0.000 0.197 758 D C 2.322 178.559 176.300 -0.104 0.000 0.987 758 D CA 1.133 55.032 54.000 -0.168 0.000 0.829 758 D CB 0.096 40.898 40.800 0.004 0.000 0.961 758 D HN 0.047 nan 8.370 nan 0.000 0.460 759 R N -0.048 120.440 120.500 -0.021 0.000 2.073 759 R HA -0.066 4.265 4.340 -0.016 0.000 0.234 759 R C 2.396 178.692 176.300 -0.007 0.000 1.134 759 R CA 1.313 57.407 56.100 -0.010 0.000 0.952 759 R CB -0.297 30.009 30.300 0.011 0.000 0.850 759 R HN 0.282 nan 8.270 nan 0.000 0.433 760 I N 0.783 121.359 120.570 0.010 0.000 2.315 760 I HA -0.251 3.909 4.170 -0.016 0.000 0.248 760 I C 2.268 178.400 176.117 0.024 0.000 1.117 760 I CA 0.586 61.910 61.300 0.039 0.000 1.404 760 I CB -0.191 37.851 38.000 0.070 0.000 1.071 760 I HN 0.252 nan 8.210 nan 0.000 0.419 761 L N 0.348 121.545 121.223 -0.044 0.000 2.093 761 L HA -0.145 4.186 4.340 -0.016 0.000 0.208 761 L C 2.404 179.233 176.870 -0.067 0.000 1.085 761 L CA 1.995 56.785 54.840 -0.084 0.000 0.755 761 L CB -0.741 41.190 42.059 -0.213 0.000 0.904 761 L HN 0.129 nan 8.230 nan 0.000 0.435 762 T N -0.188 114.321 114.554 -0.075 0.000 2.701 762 T HA -0.162 4.179 4.350 -0.016 0.000 0.263 762 T C 1.967 176.660 174.700 -0.011 0.000 1.040 762 T CA 1.778 63.847 62.100 -0.051 0.000 1.147 762 T CB -0.371 68.467 68.868 -0.050 0.000 0.865 762 T HN 0.278 nan 8.240 nan 0.000 0.426 763 L N 0.780 122.007 121.223 0.006 0.000 2.042 763 L HA -0.162 4.169 4.340 -0.016 0.000 0.210 763 L C 2.882 179.777 176.870 0.041 0.000 1.076 763 L CA 1.380 56.233 54.840 0.023 0.000 0.749 763 L CB -0.993 41.086 42.059 0.032 0.000 0.893 763 L HN 0.331 nan 8.230 nan 0.000 0.432 764 T N -1.384 113.210 114.554 0.068 0.000 2.867 764 T HA -0.065 4.276 4.350 -0.016 0.000 0.268 764 T C 0.923 175.663 174.700 0.067 0.000 1.057 764 T CA 1.099 63.263 62.100 0.107 0.000 1.136 764 T CB -0.048 68.933 68.868 0.188 0.000 0.874 764 T HN 0.321 nan 8.240 nan 0.000 0.466 765 T N 0.000 114.572 114.554 0.031 0.000 3.816 765 T HA 0.000 4.341 4.350 -0.016 0.000 0.228 765 T CA 0.000 62.109 62.100 0.015 0.000 1.349 765 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 765 T HN 0.000 nan 8.240 nan 0.000 0.658