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 2fgi_1_B DATA FIRST_RESID 461 DATA SEQUENCE SEYELPEDPR WELPRDRLVL GKPLGEGAFG QVVLAEAIGL XXXXPNRVTK DATA SEQUENCE VAVKMLKSDA TEKDLSDLIS EMEMMKMIGK HKNIINLLGA CTQDGPLYVI DATA SEQUENCE VEYASKGNLR EYLQARRXXX XXXXXXXXXX XXXQLSSKDL VSCAYQVARG DATA SEQUENCE MEYLASKKCI HRDLAARNVL VTEDNVMKIA DFGLAXXXXX XDYYKKXXXG DATA SEQUENCE RLPVKWMAPE ALFDRIYTHQ SDVWSFGVLL WEIFTLGGSP YPGVPVEELF DATA SEQUENCE KLLKEGHRMD KPSNCTNELY MMMRDCWHAV PSQRPTFKQL VEDLDRIVAL DATA SEQUENCE T 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 461 S HA 0.000 nan 4.470 nan 0.000 0.327 461 S C 0.000 174.567 174.600 -0.054 0.000 1.055 461 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 461 S CB 0.000 63.206 63.200 0.010 0.000 0.593 462 E N 0.968 121.115 120.200 -0.089 0.000 2.048 462 E HA -0.185 4.165 4.350 0.001 0.000 0.202 462 E C 1.172 177.530 176.600 -0.404 0.000 1.021 462 E CA 2.639 58.883 56.400 -0.261 0.000 0.825 462 E CB -0.999 28.513 29.700 -0.313 0.000 0.756 462 E HN 0.715 nan 8.360 nan 0.000 0.454 463 Y N 0.479 120.775 120.300 -0.007 0.000 2.503 463 Y HA 0.265 4.815 4.550 0.001 0.000 0.277 463 Y C 0.893 176.787 175.900 -0.011 0.000 1.102 463 Y CA 0.768 58.862 58.100 -0.009 0.000 1.261 463 Y CB 0.918 39.374 38.460 -0.007 0.000 1.096 463 Y HN 0.535 nan 8.280 nan 0.000 0.546 464 E N -0.401 119.864 120.200 0.108 0.000 2.354 464 E HA 0.331 4.682 4.350 0.001 0.000 0.283 464 E C -1.570 175.049 176.600 0.032 0.000 0.938 464 E CA -0.584 55.852 56.400 0.061 0.000 0.777 464 E CB 1.159 30.899 29.700 0.068 0.000 1.222 464 E HN -0.049 nan 8.360 nan 0.000 0.423 465 L N 2.346 123.577 121.223 0.014 0.000 2.418 465 L HA 0.411 4.752 4.340 0.001 0.000 0.265 465 L C -1.973 174.907 176.870 0.017 0.000 1.143 465 L CA -1.918 52.927 54.840 0.009 0.000 0.809 465 L CB 0.411 42.468 42.059 -0.002 0.000 1.124 465 L HN 0.451 nan 8.230 nan 0.000 0.456 466 P HA 0.033 nan 4.420 nan 0.000 0.266 466 P C -0.754 176.564 177.300 0.031 0.000 1.195 466 P CA 0.064 63.179 63.100 0.025 0.000 0.768 466 P CB 0.557 32.271 31.700 0.024 0.000 0.838 467 E N 1.567 121.787 120.200 0.033 0.000 2.231 467 E HA 0.289 4.639 4.350 0.001 0.000 0.277 467 E C -0.944 175.688 176.600 0.055 0.000 0.999 467 E CA -0.359 56.065 56.400 0.040 0.000 0.827 467 E CB 0.599 30.317 29.700 0.030 0.000 1.101 467 E HN 0.265 nan 8.360 nan 0.000 0.393 468 D N 4.410 124.854 120.400 0.073 0.000 2.351 468 D HA 0.227 4.867 4.640 0.001 0.000 0.235 468 D C -2.277 174.077 176.300 0.090 0.000 1.331 468 D CA -1.615 52.444 54.000 0.097 0.000 0.959 468 D CB 1.384 42.282 40.800 0.163 0.000 1.432 468 D HN 0.151 nan 8.370 nan 0.000 0.544 469 P HA -0.143 nan 4.420 nan 0.000 0.217 469 P C 1.194 178.479 177.300 -0.025 0.000 1.148 469 P CA 1.031 64.139 63.100 0.013 0.000 0.834 469 P CB 0.273 31.971 31.700 -0.003 0.000 0.783 470 R N -2.171 118.292 120.500 -0.063 0.000 2.091 470 R HA -0.144 4.196 4.340 0.001 0.000 0.238 470 R C 1.952 178.009 176.300 -0.404 0.000 1.136 470 R CA 1.723 57.674 56.100 -0.248 0.000 0.959 470 R CB -0.713 29.403 30.300 -0.308 0.000 0.856 470 R HN 0.364 nan 8.270 nan 0.000 0.437 471 W N 0.444 121.754 121.300 0.017 0.000 2.808 471 W HA 0.137 4.798 4.660 0.001 0.000 0.266 471 W C 0.434 176.965 176.519 0.020 0.000 1.247 471 W CA -0.823 56.534 57.345 0.021 0.000 1.440 471 W CB 0.264 29.738 29.460 0.023 0.000 1.040 471 W HN -0.097 nan 8.180 nan 0.000 0.606 472 E N 1.706 122.031 120.200 0.208 0.000 2.529 472 E HA 0.098 4.449 4.350 0.001 0.000 0.259 472 E C -0.930 175.729 176.600 0.099 0.000 0.966 472 E CA 0.356 56.836 56.400 0.133 0.000 0.937 472 E CB 0.262 30.011 29.700 0.081 0.000 0.923 472 E HN -0.059 nan 8.360 nan 0.000 0.468 473 L N 6.624 127.905 121.223 0.098 0.000 2.381 473 L HA 0.537 4.877 4.340 0.001 0.000 0.274 473 L C -2.537 174.368 176.870 0.058 0.000 0.988 473 L CA -2.170 52.718 54.840 0.079 0.000 0.824 473 L CB 1.957 44.078 42.059 0.103 0.000 1.263 473 L HN 0.455 nan 8.230 nan 0.000 0.410 474 P HA 0.213 nan 4.420 nan 0.000 0.267 474 P C 0.019 177.342 177.300 0.038 0.000 1.209 474 P CA 0.034 63.151 63.100 0.030 0.000 0.763 474 P CB 0.560 32.274 31.700 0.023 0.000 0.816 475 R N 2.734 123.251 120.500 0.029 0.000 2.170 475 R HA -0.187 4.153 4.340 0.001 0.000 0.242 475 R C 1.650 177.983 176.300 0.054 0.000 1.145 475 R CA 1.770 57.899 56.100 0.047 0.000 0.984 475 R CB -0.491 29.815 30.300 0.010 0.000 0.869 475 R HN 0.653 nan 8.270 nan 0.000 0.455 476 D N 0.465 120.887 120.400 0.035 0.000 2.264 476 D HA -0.188 4.452 4.640 0.001 0.000 0.208 476 D C 1.357 177.677 176.300 0.032 0.000 0.966 476 D CA 0.892 54.910 54.000 0.031 0.000 0.864 476 D CB -0.105 40.707 40.800 0.021 0.000 0.933 476 D HN 0.217 nan 8.370 nan 0.000 0.499 477 R N -0.631 119.891 120.500 0.037 0.000 2.310 477 R HA 0.215 4.555 4.340 0.001 0.000 0.202 477 R C 0.133 176.457 176.300 0.041 0.000 0.933 477 R CA -0.226 55.894 56.100 0.035 0.000 1.054 477 R CB 0.241 30.561 30.300 0.035 0.000 0.985 477 R HN 0.144 nan 8.270 nan 0.000 0.489 478 L N 0.251 121.507 121.223 0.055 0.000 2.341 478 L HA 0.392 4.733 4.340 0.001 0.000 0.278 478 L C -1.065 175.833 176.870 0.046 0.000 1.005 478 L CA -0.667 54.208 54.840 0.059 0.000 0.818 478 L CB 2.157 44.279 42.059 0.105 0.000 1.259 478 L HN -0.300 nan 8.230 nan 0.000 0.418 479 V N 6.481 126.405 119.914 0.016 0.000 2.305 479 V HA 0.334 4.454 4.120 0.001 0.000 0.275 479 V C 0.192 176.269 176.094 -0.028 0.000 1.020 479 V CA -0.653 61.649 62.300 0.002 0.000 0.811 479 V CB 1.129 32.950 31.823 -0.004 0.000 1.031 479 V HN 0.649 nan 8.190 nan 0.000 0.439 480 L N 3.886 125.088 121.223 -0.035 0.000 2.506 480 L HA 0.441 4.781 4.340 0.001 0.000 0.281 480 L C 1.157 177.983 176.870 -0.072 0.000 1.228 480 L CA 0.825 55.615 54.840 -0.082 0.000 0.850 480 L CB 0.178 42.172 42.059 -0.109 0.000 1.110 480 L HN 0.734 nan 8.230 nan 0.000 0.496 481 G N 0.294 109.039 108.800 -0.092 0.000 3.195 481 G HA2 0.538 4.498 3.960 0.001 0.000 0.217 481 G HA3 0.538 4.498 3.960 0.001 0.000 0.217 481 G C -0.722 174.134 174.900 -0.073 0.000 1.166 481 G CA -0.221 44.832 45.100 -0.079 0.000 0.812 481 G HN 0.559 nan 8.290 nan 0.000 0.617 482 K N 1.998 122.358 120.400 -0.067 0.000 2.419 482 K HA 0.467 4.787 4.320 0.001 0.000 0.282 482 K C -2.086 174.486 176.600 -0.045 0.000 1.056 482 K CA -1.029 55.230 56.287 -0.047 0.000 1.035 482 K CB -0.787 31.693 32.500 -0.034 0.000 0.921 482 K HN 0.456 nan 8.250 nan 0.000 0.472 483 P HA 0.047 nan 4.420 nan 0.000 0.265 483 P C 0.203 177.503 177.300 -0.001 0.000 1.193 483 P CA -0.079 63.004 63.100 -0.028 0.000 0.765 483 P CB 0.677 32.358 31.700 -0.031 0.000 0.823 484 L N 1.312 122.545 121.223 0.017 0.000 2.307 484 L HA 0.239 4.580 4.340 0.001 0.000 0.211 484 L C 1.507 178.405 176.870 0.048 0.000 1.099 484 L CA 1.183 56.057 54.840 0.056 0.000 0.816 484 L CB -0.399 41.718 42.059 0.097 0.000 0.952 484 L HN 0.649 nan 8.230 nan 0.000 0.455 485 G N -1.230 107.590 108.800 0.032 0.000 2.360 485 G HA2 0.499 4.459 3.960 0.001 0.000 0.276 485 G HA3 0.499 4.459 3.960 0.001 0.000 0.276 485 G C -1.670 173.232 174.900 0.004 0.000 1.256 485 G CA 0.062 45.178 45.100 0.027 0.000 0.890 485 G HN 0.065 nan 8.290 nan 0.000 0.486 486 E N -2.468 117.729 120.200 -0.006 0.000 2.415 486 E HA 0.944 5.294 4.350 0.001 0.000 0.271 486 E C 0.082 176.609 176.600 -0.122 0.000 1.094 486 E CA 0.149 56.485 56.400 -0.106 0.000 0.881 486 E CB 1.004 30.621 29.700 -0.139 0.000 1.581 486 E HN 2.492 nan 8.360 nan 0.000 0.460 487 G N -2.334 106.221 108.800 -0.409 0.000 2.489 487 G HA2 0.707 4.668 3.960 0.001 0.000 0.305 487 G HA3 0.707 4.668 3.960 0.001 0.000 0.305 487 G C 0.937 175.555 174.900 -0.470 0.000 1.311 487 G CA 0.763 45.682 45.100 -0.301 0.000 0.813 487 G HN 1.591 nan 8.290 nan 0.000 0.480 488 A N -0.546 122.192 122.820 -0.136 0.000 1.851 488 A HA 0.163 4.483 4.320 0.001 0.000 0.216 488 A C 2.236 179.730 177.584 -0.150 0.000 1.195 488 A CA 2.847 54.843 52.037 -0.069 0.000 0.622 488 A CB -1.145 17.904 19.000 0.082 0.000 0.831 488 A HN 1.369 nan 8.150 nan 0.000 0.444 489 F N -0.646 119.289 119.950 -0.025 0.000 2.025 489 F HA 0.260 4.787 4.527 0.001 0.000 0.297 489 F C 1.495 177.279 175.800 -0.026 0.000 1.132 489 F CA 1.046 59.028 58.000 -0.030 0.000 1.191 489 F CB -1.274 37.702 39.000 -0.040 0.000 0.963 489 F HN 0.411 nan 8.300 nan 0.000 0.481 490 G N -1.097 107.019 108.800 -1.141 0.000 3.159 490 G HA2 0.451 4.412 3.960 0.001 0.000 0.150 490 G HA3 0.451 4.412 3.960 0.001 0.000 0.150 490 G C -1.647 172.856 174.900 -0.662 0.000 1.193 490 G CA -0.024 44.747 45.100 -0.547 0.000 1.177 490 G HN 0.589 nan 8.290 nan 0.000 0.635 491 Q N -0.436 119.221 119.800 -0.238 0.000 2.386 491 Q HA 0.576 4.917 4.340 0.001 0.000 0.274 491 Q C -2.146 173.859 176.000 0.007 0.000 1.011 491 Q CA -0.602 55.120 55.803 -0.135 0.000 0.867 491 Q CB 2.730 31.391 28.738 -0.128 0.000 1.409 491 Q HN 0.470 nan 8.270 nan 0.000 0.395 492 V N 3.210 123.141 119.914 0.030 0.000 2.555 492 V HA 0.756 4.877 4.120 0.001 0.000 0.302 492 V C -0.318 175.770 176.094 -0.010 0.000 1.038 492 V CA -0.524 61.798 62.300 0.037 0.000 0.887 492 V CB 1.591 33.470 31.823 0.094 0.000 0.991 492 V HN 0.639 nan 8.190 nan 0.000 0.434 493 V N 3.071 122.957 119.914 -0.046 0.000 2.971 493 V HA 0.735 4.856 4.120 0.001 0.000 0.309 493 V C -0.897 175.142 176.094 -0.092 0.000 1.130 493 V CA -0.999 61.260 62.300 -0.069 0.000 0.964 493 V CB 1.893 33.653 31.823 -0.105 0.000 1.029 493 V HN 0.697 nan 8.190 nan 0.000 0.427 494 L N 3.397 124.552 121.223 -0.114 0.000 2.452 494 L HA 0.885 5.226 4.340 0.001 0.000 0.267 494 L C 0.354 177.112 176.870 -0.187 0.000 1.188 494 L CA 1.471 56.180 54.840 -0.218 0.000 0.821 494 L CB 0.850 42.739 42.059 -0.284 0.000 1.102 494 L HN 1.504 nan 8.230 nan 0.000 0.470 495 A N 3.169 125.866 122.820 -0.205 0.000 2.557 495 A HA 0.709 5.029 4.320 0.001 0.000 0.292 495 A C -1.424 176.089 177.584 -0.118 0.000 1.139 495 A CA -0.658 51.297 52.037 -0.136 0.000 0.665 495 A CB 0.995 19.929 19.000 -0.110 0.000 1.285 495 A HN 0.638 nan 8.150 nan 0.000 0.433 496 E N 0.069 120.228 120.200 -0.068 0.000 2.316 496 E HA 0.521 4.871 4.350 0.001 0.000 0.254 496 E C -0.515 176.078 176.600 -0.012 0.000 0.902 496 E CA -0.491 55.883 56.400 -0.043 0.000 0.801 496 E CB 1.866 31.543 29.700 -0.038 0.000 1.270 496 E HN 0.914 nan 8.360 nan 0.000 0.414 497 A N 3.241 126.063 122.820 0.002 0.000 2.302 497 A HA 0.639 4.959 4.320 0.001 0.000 0.285 497 A C -0.366 177.232 177.584 0.022 0.000 1.105 497 A CA -0.344 51.707 52.037 0.023 0.000 0.816 497 A CB 0.404 19.428 19.000 0.039 0.000 1.067 497 A HN 0.515 nan 8.150 nan 0.000 0.489 498 I N 0.608 121.194 120.570 0.026 0.000 2.418 498 I HA 0.538 4.709 4.170 0.001 0.000 0.287 498 I C 0.829 176.960 176.117 0.023 0.000 1.008 498 I CA 0.536 61.849 61.300 0.021 0.000 1.104 498 I CB 1.724 39.735 38.000 0.017 0.000 1.264 498 I HN 1.115 nan 8.210 nan 0.000 0.438 499 G N 6.039 114.851 108.800 0.020 0.000 2.351 499 G HA2 -0.203 3.757 3.960 0.001 0.000 0.297 499 G HA3 -0.203 3.757 3.960 0.001 0.000 0.297 499 G C 0.025 174.938 174.900 0.021 0.000 1.054 499 G CA -0.265 44.845 45.100 0.017 0.000 1.123 499 G HN 0.501 nan 8.290 nan 0.000 0.512 506 N N -0.081 118.623 118.700 0.007 0.000 2.475 506 N HA 0.495 5.235 4.740 0.001 0.000 0.272 506 N C 0.437 175.952 175.510 0.009 0.000 1.482 506 N CA 0.305 53.360 53.050 0.008 0.000 0.863 506 N CB 0.660 39.150 38.487 0.006 0.000 1.400 506 N HN 0.580 nan 8.380 nan 0.000 0.489 507 R N 0.620 121.126 120.500 0.010 0.000 2.393 507 R HA 0.842 5.182 4.340 0.001 0.000 0.310 507 R C 0.423 176.731 176.300 0.013 0.000 0.968 507 R CA -0.087 56.019 56.100 0.011 0.000 0.867 507 R CB -0.090 30.217 30.300 0.012 0.000 1.124 507 R HN 1.176 nan 8.270 nan 0.000 0.450 508 V N 0.279 120.200 119.914 0.012 0.000 2.488 508 V HA 0.704 4.824 4.120 0.001 0.000 0.277 508 V C -0.095 176.008 176.094 0.015 0.000 1.046 508 V CA -0.244 62.062 62.300 0.011 0.000 0.986 508 V CB 0.976 32.802 31.823 0.005 0.000 0.989 508 V HN 0.842 nan 8.190 nan 0.000 0.475 509 T N 4.592 119.156 114.554 0.017 0.000 2.829 509 T HA 0.487 4.838 4.350 0.001 0.000 0.280 509 T C -0.316 174.393 174.700 0.014 0.000 0.999 509 T CA -0.775 61.340 62.100 0.026 0.000 0.983 509 T CB 1.489 70.379 68.868 0.037 0.000 0.968 509 T HN 0.787 nan 8.240 nan 0.000 0.446 510 K N 2.018 122.429 120.400 0.017 0.000 2.205 510 K HA 0.644 4.965 4.320 0.001 0.000 0.279 510 K C -0.092 176.509 176.600 0.002 0.000 1.027 510 K CA -0.588 55.677 56.287 -0.037 0.000 0.932 510 K CB 0.993 33.462 32.500 -0.050 0.000 1.032 510 K HN 0.555 nan 8.250 nan 0.000 0.466 511 V N -1.616 118.260 119.914 -0.064 0.000 3.202 511 V HA 0.828 4.948 4.120 0.001 0.000 0.306 511 V C -1.210 174.857 176.094 -0.044 0.000 1.283 511 V CA -1.367 60.942 62.300 0.014 0.000 1.065 511 V CB 1.688 33.528 31.823 0.028 0.000 1.079 511 V HN 0.750 nan 8.190 nan 0.000 0.448 512 A N 0.545 123.393 122.820 0.046 0.000 2.330 512 A HA 0.889 5.210 4.320 0.001 0.000 0.327 512 A C -0.759 176.823 177.584 -0.003 0.000 1.155 512 A CA -0.708 51.350 52.037 0.034 0.000 0.803 512 A CB 1.536 20.610 19.000 0.124 0.000 1.208 512 A HN 1.378 nan 8.150 nan 0.000 0.477 513 V N 2.862 122.748 119.914 -0.047 0.000 2.444 513 V HA 0.379 4.500 4.120 0.001 0.000 0.294 513 V C 0.132 176.186 176.094 -0.067 0.000 1.022 513 V CA -0.643 61.610 62.300 -0.078 0.000 0.850 513 V CB 1.473 33.184 31.823 -0.186 0.000 0.992 513 V HN 0.950 nan 8.190 nan 0.000 0.426 514 K N 6.148 126.536 120.400 -0.020 0.000 2.110 514 K HA 0.891 5.212 4.320 0.001 0.000 0.263 514 K C -0.615 176.007 176.600 0.036 0.000 0.975 514 K CA -0.548 55.757 56.287 0.031 0.000 0.895 514 K CB 1.291 33.821 32.500 0.049 0.000 1.060 514 K HN 0.850 nan 8.250 nan 0.000 0.448 515 M N 1.818 121.453 119.600 0.058 0.000 2.732 515 M HA 0.328 4.808 4.480 0.001 0.000 0.272 515 M C -1.597 174.744 176.300 0.068 0.000 1.203 515 M CA -1.068 54.286 55.300 0.090 0.000 0.841 515 M CB 0.991 33.622 32.600 0.052 0.000 1.685 515 M HN 0.311 nan 8.290 nan 0.000 0.492 516 L N 1.972 123.239 121.223 0.074 0.000 2.452 516 L HA 0.418 4.758 4.340 0.001 0.000 0.267 516 L C 0.268 177.130 176.870 -0.012 0.000 1.188 516 L CA -0.384 54.472 54.840 0.026 0.000 0.821 516 L CB 0.563 42.640 42.059 0.029 0.000 1.102 516 L HN 0.682 nan 8.230 nan 0.000 0.470 517 K N 0.338 120.703 120.400 -0.059 0.000 2.098 517 K HA 0.116 4.436 4.320 0.001 0.000 0.257 517 K C 1.109 177.685 176.600 -0.040 0.000 0.999 517 K CA -0.150 56.096 56.287 -0.069 0.000 0.924 517 K CB 1.256 33.687 32.500 -0.115 0.000 1.028 517 K HN 0.709 nan 8.250 nan 0.000 0.466 518 S N 0.272 115.952 115.700 -0.032 0.000 2.493 518 S HA -0.141 4.329 4.470 0.001 0.000 0.243 518 S C 0.797 175.382 174.600 -0.026 0.000 0.991 518 S CA 1.461 59.648 58.200 -0.022 0.000 0.957 518 S CB -0.333 62.857 63.200 -0.018 0.000 0.756 518 S HN 0.716 nan 8.310 nan 0.000 0.521 519 D N 1.013 121.392 120.400 -0.035 0.000 2.402 519 D HA 0.447 5.088 4.640 0.001 0.000 0.216 519 D C 0.494 176.774 176.300 -0.033 0.000 1.128 519 D CA -0.091 53.889 54.000 -0.033 0.000 0.833 519 D CB -0.228 40.550 40.800 -0.037 0.000 0.971 519 D HN 0.464 nan 8.370 nan 0.000 0.503 520 A N 0.651 123.452 122.820 -0.032 0.000 2.366 520 A HA 0.546 4.866 4.320 0.001 0.000 0.249 520 A C 0.750 178.319 177.584 -0.024 0.000 1.084 520 A CA 0.016 52.036 52.037 -0.027 0.000 0.794 520 A CB 0.217 19.205 19.000 -0.020 0.000 1.034 520 A HN 0.343 nan 8.150 nan 0.000 0.491 521 T N -1.863 112.679 114.554 -0.020 0.000 2.940 521 T HA 0.468 4.819 4.350 0.001 0.000 0.288 521 T C 0.718 175.403 174.700 -0.026 0.000 1.045 521 T CA 0.121 62.207 62.100 -0.024 0.000 1.018 521 T CB 1.376 70.232 68.868 -0.020 0.000 1.151 521 T HN 0.653 nan 8.240 nan 0.000 0.529 522 E N 0.570 120.749 120.200 -0.034 0.000 2.171 522 E HA -0.212 4.138 4.350 0.001 0.000 0.197 522 E C 1.887 178.472 176.600 -0.025 0.000 0.997 522 E CA 1.540 57.918 56.400 -0.037 0.000 0.810 522 E CB -0.106 29.567 29.700 -0.044 0.000 0.738 522 E HN 0.606 nan 8.360 nan 0.000 0.467 523 K N 0.162 120.551 120.400 -0.018 0.000 2.116 523 K HA -0.129 4.191 4.320 0.001 0.000 0.203 523 K C 1.238 177.835 176.600 -0.006 0.000 1.052 523 K CA 1.367 57.647 56.287 -0.013 0.000 0.952 523 K CB -0.078 32.416 32.500 -0.011 0.000 0.729 523 K HN 0.202 nan 8.250 nan 0.000 0.446 524 D N 1.275 121.675 120.400 -0.000 0.000 2.117 524 D HA -0.178 4.463 4.640 0.001 0.000 0.197 524 D C 1.923 178.233 176.300 0.017 0.000 0.987 524 D CA 0.718 54.728 54.000 0.017 0.000 0.829 524 D CB -0.056 40.753 40.800 0.016 0.000 0.961 524 D HN 0.139 nan 8.370 nan 0.000 0.460 525 L N 1.081 122.305 121.223 0.002 0.000 1.994 525 L HA -0.157 4.183 4.340 0.001 0.000 0.208 525 L C 2.352 179.217 176.870 -0.008 0.000 1.071 525 L CA 2.011 56.850 54.840 -0.002 0.000 0.745 525 L CB -1.150 40.899 42.059 -0.017 0.000 0.892 525 L HN -0.034 nan 8.230 nan 0.000 0.431 526 S N -0.987 114.704 115.700 -0.014 0.000 2.402 526 S HA -0.234 4.236 4.470 0.001 0.000 0.233 526 S C 1.682 176.267 174.600 -0.024 0.000 1.030 526 S CA 1.807 59.995 58.200 -0.019 0.000 1.003 526 S CB -0.624 62.565 63.200 -0.019 0.000 0.813 526 S HN 0.634 nan 8.310 nan 0.000 0.477 527 D N 0.587 120.975 120.400 -0.019 0.000 2.162 527 D HA 0.061 4.701 4.640 0.001 0.000 0.203 527 D C 1.780 178.054 176.300 -0.044 0.000 0.967 527 D CA 0.585 54.565 54.000 -0.032 0.000 0.840 527 D CB -0.460 40.329 40.800 -0.017 0.000 0.972 527 D HN 0.392 nan 8.370 nan 0.000 0.482 528 L N 0.669 121.881 121.223 -0.018 0.000 2.156 528 L HA 0.036 4.377 4.340 0.001 0.000 0.208 528 L C 1.886 178.729 176.870 -0.046 0.000 1.095 528 L CA 1.124 55.951 54.840 -0.022 0.000 0.770 528 L CB -0.303 41.772 42.059 0.027 0.000 0.914 528 L HN -0.024 nan 8.230 nan 0.000 0.439 529 I N -0.992 119.556 120.570 -0.037 0.000 2.233 529 I HA -0.251 3.919 4.170 0.001 0.000 0.243 529 I C 2.541 178.621 176.117 -0.061 0.000 1.093 529 I CA 1.265 62.539 61.300 -0.043 0.000 1.380 529 I CB -0.626 37.357 38.000 -0.028 0.000 1.067 529 I HN 0.361 nan 8.210 nan 0.000 0.413 530 S N 0.539 116.203 115.700 -0.059 0.000 2.370 530 S HA -0.302 4.169 4.470 0.001 0.000 0.226 530 S C 1.898 176.439 174.600 -0.099 0.000 1.033 530 S CA 1.712 59.871 58.200 -0.068 0.000 1.011 530 S CB -0.660 62.502 63.200 -0.063 0.000 0.852 530 S HN 0.561 nan 8.310 nan 0.000 0.457 531 E N 0.900 121.026 120.200 -0.124 0.000 2.110 531 E HA -0.171 4.179 4.350 0.001 0.000 0.193 531 E C 2.103 178.588 176.600 -0.192 0.000 0.988 531 E CA 1.194 57.485 56.400 -0.181 0.000 0.804 531 E CB -0.245 29.329 29.700 -0.210 0.000 0.745 531 E HN 0.735 nan 8.360 nan 0.000 0.458 532 M N 0.329 119.833 119.600 -0.161 0.000 2.156 532 M HA -0.132 4.348 4.480 0.001 0.000 0.264 532 M C 1.792 177.978 176.300 -0.190 0.000 1.067 532 M CA 1.397 56.583 55.300 -0.191 0.000 1.131 532 M CB 0.119 32.624 32.600 -0.158 0.000 1.368 532 M HN -0.042 nan 8.290 nan 0.000 0.416 533 E N 0.380 120.504 120.200 -0.126 0.000 2.077 533 E HA -0.225 4.126 4.350 0.001 0.000 0.193 533 E C 1.993 178.553 176.600 -0.066 0.000 0.989 533 E CA 1.522 57.872 56.400 -0.084 0.000 0.800 533 E CB -0.491 29.180 29.700 -0.048 0.000 0.746 533 E HN 0.629 nan 8.360 nan 0.000 0.452 534 M N -0.418 119.137 119.600 -0.075 0.000 2.132 534 M HA -0.121 4.359 4.480 0.001 0.000 0.263 534 M C 2.334 178.633 176.300 -0.003 0.000 1.065 534 M CA 1.091 56.367 55.300 -0.041 0.000 1.122 534 M CB -0.054 32.506 32.600 -0.067 0.000 1.365 534 M HN 0.090 nan 8.290 nan 0.000 0.411 535 M N -0.247 119.314 119.600 -0.065 0.000 2.213 535 M HA -0.243 4.237 4.480 0.001 0.000 0.263 535 M C 1.800 178.101 176.300 0.001 0.000 1.062 535 M CA 1.714 57.014 55.300 -0.000 0.000 1.105 535 M CB -0.012 32.503 32.600 -0.142 0.000 1.385 535 M HN 0.098 nan 8.290 nan 0.000 0.417 536 K N -0.632 119.718 120.400 -0.083 0.000 2.025 536 K HA -0.104 4.216 4.320 0.001 0.000 0.207 536 K C 1.951 178.611 176.600 0.101 0.000 1.049 536 K CA 1.153 57.431 56.287 -0.016 0.000 0.933 536 K CB -0.077 32.397 32.500 -0.044 0.000 0.714 536 K HN 0.268 nan 8.250 nan 0.000 0.438 537 M N 0.759 120.401 119.600 0.070 0.000 2.086 537 M HA -0.127 4.353 4.480 0.001 0.000 0.261 537 M C 2.258 178.615 176.300 0.095 0.000 1.067 537 M CA 1.552 56.899 55.300 0.078 0.000 1.116 537 M CB -0.725 31.904 32.600 0.048 0.000 1.348 537 M HN 0.145 nan 8.290 nan 0.000 0.407 538 I N -0.429 120.210 120.570 0.116 0.000 2.091 538 I HA -0.182 3.988 4.170 0.001 0.000 0.239 538 I C 1.367 177.608 176.117 0.206 0.000 1.061 538 I CA 1.315 62.700 61.300 0.140 0.000 1.317 538 I CB -0.754 37.380 38.000 0.224 0.000 1.031 538 I HN 0.478 nan 8.210 nan 0.000 0.401 539 G N 0.273 109.221 108.800 0.247 0.000 2.525 539 G HA2 -0.123 3.838 3.960 0.001 0.000 0.685 539 G HA3 -0.123 3.838 3.960 0.001 0.000 0.685 539 G C -0.770 174.282 174.900 0.253 0.000 1.290 539 G CA -0.826 44.442 45.100 0.279 0.000 0.915 539 G HN 0.170 nan 8.290 nan 0.000 0.548 540 K N 0.310 120.811 120.400 0.169 0.000 2.144 540 K HA 0.624 4.944 4.320 0.001 0.000 0.270 540 K C -0.116 176.341 176.600 -0.239 0.000 1.005 540 K CA -0.646 55.650 56.287 0.016 0.000 0.932 540 K CB 1.129 33.659 32.500 0.050 0.000 1.021 540 K HN 0.721 nan 8.250 nan 0.000 0.462 541 H N 0.588 119.397 119.070 -0.434 0.000 3.123 541 H HA 0.107 4.663 4.556 0.001 0.000 0.346 541 H C 0.276 175.401 175.328 -0.338 0.000 1.138 541 H CA 0.071 55.753 56.048 -0.609 0.000 1.273 541 H CB 1.382 30.374 29.762 -1.283 0.000 1.926 541 H HN 0.599 nan 8.280 nan 0.000 0.524 542 K N 3.074 123.079 120.400 -0.658 0.000 2.160 542 K HA -0.159 4.162 4.320 0.001 0.000 0.206 542 K C 0.989 177.505 176.600 -0.139 0.000 1.047 542 K CA 2.107 58.191 56.287 -0.337 0.000 0.930 542 K CB -0.741 31.547 32.500 -0.353 0.000 0.720 542 K HN 0.726 nan 8.250 nan 0.000 0.450 543 N N -0.105 118.632 118.700 0.061 0.000 2.295 543 N HA 0.273 5.013 4.740 0.001 0.000 0.221 543 N C -0.065 175.445 175.510 -0.001 0.000 1.129 543 N CA 0.122 53.216 53.050 0.073 0.000 0.836 543 N CB 0.005 38.540 38.487 0.080 0.000 1.040 543 N HN 0.752 nan 8.380 nan 0.000 0.494 544 I N -3.899 116.659 120.570 -0.021 0.000 3.074 544 I HA 0.485 4.656 4.170 0.001 0.000 0.310 544 I C -0.992 175.153 176.117 0.047 0.000 1.153 544 I CA -1.102 60.157 61.300 -0.067 0.000 0.993 544 I CB 1.674 39.471 38.000 -0.339 0.000 1.237 544 I HN -0.270 nan 8.210 nan 0.000 0.443 545 I N 4.226 124.910 120.570 0.189 0.000 2.363 545 I HA 0.208 4.378 4.170 0.001 0.000 0.292 545 I C 0.052 176.292 176.117 0.204 0.000 1.075 545 I CA 0.181 61.581 61.300 0.167 0.000 1.333 545 I CB -0.376 37.716 38.000 0.153 0.000 1.415 545 I HN 0.615 nan 8.210 nan 0.000 0.502 546 N N 5.291 124.061 118.700 0.117 0.000 2.493 546 N HA 0.244 4.985 4.740 0.001 0.000 0.275 546 N C -0.382 175.164 175.510 0.060 0.000 1.186 546 N CA -0.660 52.455 53.050 0.108 0.000 0.978 546 N CB 1.902 40.440 38.487 0.086 0.000 1.184 546 N HN 0.326 nan 8.380 nan 0.000 0.487 547 L N 1.830 123.053 121.223 -0.001 0.000 2.319 547 L HA 0.211 4.551 4.340 0.001 0.000 0.280 547 L C 0.612 177.493 176.870 0.018 0.000 1.099 547 L CA 0.383 55.125 54.840 -0.162 0.000 0.828 547 L CB 0.244 41.970 42.059 -0.555 0.000 1.150 547 L HN 0.544 nan 8.230 nan 0.000 0.442 548 L N 4.212 125.497 121.223 0.104 0.000 2.577 548 L HA 0.543 4.884 4.340 0.001 0.000 0.225 548 L C 0.919 178.053 176.870 0.439 0.000 1.053 548 L CA 0.369 55.388 54.840 0.298 0.000 0.866 548 L CB 0.094 42.254 42.059 0.168 0.000 1.132 548 L HN 0.791 nan 8.230 nan 0.000 0.486 549 G N -0.375 108.603 108.800 0.297 0.000 2.430 549 G HA2 0.666 4.626 3.960 0.001 0.000 0.300 549 G HA3 0.666 4.626 3.960 0.001 0.000 0.300 549 G C -2.181 172.833 174.900 0.190 0.000 1.330 549 G CA 0.131 45.446 45.100 0.359 0.000 0.813 549 G HN 0.074 nan 8.290 nan 0.000 0.487 550 A N -1.331 121.609 122.820 0.200 0.000 2.532 550 A HA 0.580 4.900 4.320 0.001 0.000 0.296 550 A C -0.953 176.698 177.584 0.112 0.000 1.058 550 A CA -0.373 51.742 52.037 0.130 0.000 0.729 550 A CB 0.828 19.874 19.000 0.078 0.000 1.285 550 A HN 1.550 nan 8.150 nan 0.000 0.396 551 C N 2.856 122.207 119.300 0.084 0.000 2.239 551 C HA 0.600 5.060 4.460 0.001 0.000 0.323 551 C C 1.711 176.662 174.990 -0.065 0.000 1.205 551 C CA 0.341 59.353 59.018 -0.009 0.000 1.584 551 C CB -0.454 27.232 27.740 -0.090 0.000 2.201 551 C HN 0.976 nan 8.230 nan 0.000 0.475 552 T N -1.076 113.456 114.554 -0.036 0.000 2.978 552 T HA 0.097 4.448 4.350 0.001 0.000 0.248 552 T C 0.430 175.101 174.700 -0.048 0.000 1.018 552 T CA 0.192 62.270 62.100 -0.036 0.000 1.026 552 T CB 0.164 69.035 68.868 0.005 0.000 1.032 552 T HN 0.575 nan 8.240 nan 0.000 0.485 553 Q N 2.170 121.945 119.800 -0.041 0.000 2.235 553 Q HA 0.272 4.612 4.340 0.001 0.000 0.250 553 Q C -0.593 175.376 176.000 -0.052 0.000 0.909 553 Q CA -0.130 55.654 55.803 -0.032 0.000 0.910 553 Q CB 0.663 29.394 28.738 -0.011 0.000 1.223 553 Q HN 0.419 nan 8.270 nan 0.000 0.432 554 D N 1.260 121.638 120.400 -0.036 0.000 2.904 554 D HA -0.158 4.483 4.640 0.001 0.000 0.231 554 D C 0.293 176.551 176.300 -0.070 0.000 1.185 554 D CA 1.590 55.568 54.000 -0.037 0.000 0.783 554 D CB -0.978 39.807 40.800 -0.025 0.000 0.961 554 D HN 0.895 nan 8.370 nan 0.000 0.409 555 G N 0.211 108.959 108.800 -0.086 0.000 2.369 555 G HA2 0.219 4.179 3.960 0.001 0.000 0.307 555 G HA3 0.219 4.179 3.960 0.001 0.000 0.307 555 G C -3.001 171.794 174.900 -0.175 0.000 1.327 555 G CA -0.781 44.240 45.100 -0.132 0.000 0.963 555 G HN 0.101 nan 8.290 nan 0.000 0.590 556 P HA 0.417 nan 4.420 nan 0.000 0.271 556 P C -0.072 177.052 177.300 -0.293 0.000 1.218 556 P CA -0.372 62.639 63.100 -0.150 0.000 0.780 556 P CB 1.305 33.010 31.700 0.007 0.000 0.901 557 L N 3.915 125.090 121.223 -0.080 0.000 2.453 557 L HA 0.142 4.482 4.340 0.001 0.000 0.272 557 L C -0.881 176.134 176.870 0.242 0.000 1.182 557 L CA 0.376 55.205 54.840 -0.018 0.000 0.858 557 L CB -0.700 41.373 42.059 0.024 0.000 1.120 557 L HN 0.204 nan 8.230 nan 0.000 0.474 558 Y N 4.761 125.063 120.300 0.002 0.000 2.332 558 Y HA 0.380 4.931 4.550 0.001 0.000 0.326 558 Y C -0.358 175.539 175.900 -0.006 0.000 0.978 558 Y CA -1.347 56.755 58.100 0.002 0.000 1.205 558 Y CB 1.570 40.035 38.460 0.009 0.000 1.131 558 Y HN 0.235 nan 8.280 nan 0.000 0.462 559 V N 6.153 126.141 119.914 0.124 0.000 2.339 559 V HA 0.262 4.383 4.120 0.001 0.000 0.261 559 V C 0.334 176.438 176.094 0.017 0.000 1.058 559 V CA -0.403 61.913 62.300 0.027 0.000 0.897 559 V CB 0.042 31.850 31.823 -0.025 0.000 1.052 559 V HN 0.517 nan 8.190 nan 0.000 0.480 560 I N 6.764 127.353 120.570 0.032 0.000 2.301 560 I HA 0.367 4.537 4.170 0.001 0.000 0.292 560 I C 0.280 176.411 176.117 0.023 0.000 1.046 560 I CA -0.115 61.208 61.300 0.038 0.000 1.282 560 I CB 0.891 38.938 38.000 0.080 0.000 1.409 560 I HN 0.502 nan 8.210 nan 0.000 0.484 561 V N 2.144 122.071 119.914 0.021 0.000 3.229 561 V HA 0.541 4.662 4.120 0.001 0.000 0.310 561 V C -0.012 176.123 176.094 0.069 0.000 1.206 561 V CA -1.075 61.243 62.300 0.030 0.000 1.051 561 V CB 1.223 33.049 31.823 0.004 0.000 1.183 561 V HN 0.580 nan 8.190 nan 0.000 0.466 562 E N 0.184 120.430 120.200 0.078 0.000 2.383 562 E HA 0.225 4.576 4.350 0.001 0.000 0.264 562 E C -1.584 175.104 176.600 0.145 0.000 1.050 562 E CA -0.161 56.299 56.400 0.100 0.000 0.896 562 E CB 0.812 30.554 29.700 0.070 0.000 0.982 562 E HN 0.648 nan 8.360 nan 0.000 0.424 563 Y N 1.261 121.568 120.300 0.011 0.000 2.326 563 Y HA 0.405 4.955 4.550 0.001 0.000 0.337 563 Y C -0.713 175.191 175.900 0.006 0.000 1.023 563 Y CA -1.300 56.805 58.100 0.008 0.000 1.143 563 Y CB 1.003 39.467 38.460 0.008 0.000 1.183 563 Y HN 0.469 nan 8.280 nan 0.000 0.485 564 A N 4.442 126.966 122.820 -0.494 0.000 2.540 564 A HA 0.381 4.702 4.320 0.001 0.000 0.340 564 A C 0.883 178.018 177.584 -0.749 0.000 1.424 564 A CA 0.018 51.774 52.037 -0.468 0.000 0.940 564 A CB -0.395 18.474 19.000 -0.219 0.000 1.149 564 A HN 0.943 nan 8.150 nan 0.000 0.505 565 S N 1.944 117.164 115.700 -0.799 0.000 2.442 565 S HA -0.130 4.341 4.470 0.001 0.000 0.236 565 S C 0.964 175.443 174.600 -0.201 0.000 1.007 565 S CA 1.356 59.225 58.200 -0.552 0.000 0.965 565 S CB -0.262 62.796 63.200 -0.236 0.000 0.773 565 S HN 0.649 nan 8.310 nan 0.000 0.504 566 K N 1.644 121.958 120.400 -0.144 0.000 2.576 566 K HA 0.411 4.732 4.320 0.001 0.000 0.209 566 K C 1.107 177.716 176.600 0.016 0.000 1.049 566 K CA 0.129 56.418 56.287 0.003 0.000 1.140 566 K CB 0.269 32.844 32.500 0.124 0.000 0.871 566 K HN 0.444 nan 8.250 nan 0.000 0.479 567 G N 2.541 111.312 108.800 -0.048 0.000 2.668 567 G HA2 -0.379 3.582 3.960 0.001 0.000 0.266 567 G HA3 -0.379 3.582 3.960 0.001 0.000 0.266 567 G C -0.301 174.590 174.900 -0.016 0.000 1.328 567 G CA -0.022 45.068 45.100 -0.016 0.000 0.911 567 G HN 0.644 nan 8.290 nan 0.000 0.567 568 N N -0.748 117.957 118.700 0.008 0.000 2.415 568 N HA 0.342 5.083 4.740 0.001 0.000 0.248 568 N C 1.391 176.921 175.510 0.034 0.000 1.271 568 N CA 0.090 53.142 53.050 0.004 0.000 0.913 568 N CB 0.695 39.187 38.487 0.008 0.000 1.129 568 N HN 0.954 nan 8.380 nan 0.000 0.444 569 L N 0.363 121.591 121.223 0.009 0.000 2.081 569 L HA -0.170 4.171 4.340 0.001 0.000 0.212 569 L C 2.435 179.380 176.870 0.126 0.000 1.080 569 L CA 1.736 56.604 54.840 0.046 0.000 0.754 569 L CB -0.698 41.364 42.059 0.005 0.000 0.893 569 L HN 0.803 nan 8.230 nan 0.000 0.433 570 R N -0.287 120.268 120.500 0.092 0.000 2.070 570 R HA -0.189 4.152 4.340 0.001 0.000 0.233 570 R C 2.122 178.479 176.300 0.094 0.000 1.137 570 R CA 2.072 58.231 56.100 0.098 0.000 0.945 570 R CB -0.325 30.031 30.300 0.093 0.000 0.845 570 R HN 0.566 nan 8.270 nan 0.000 0.430 571 E N -0.625 119.630 120.200 0.091 0.000 2.077 571 E HA -0.250 4.100 4.350 0.001 0.000 0.193 571 E C 1.863 178.519 176.600 0.094 0.000 0.989 571 E CA 1.447 57.894 56.400 0.078 0.000 0.800 571 E CB -0.369 29.373 29.700 0.071 0.000 0.746 571 E HN 0.414 nan 8.360 nan 0.000 0.452 572 Y N 1.701 121.995 120.300 -0.008 0.000 2.097 572 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 572 Y C 2.017 177.906 175.900 -0.019 0.000 1.152 572 Y CA 1.583 59.673 58.100 -0.016 0.000 1.136 572 Y CB -0.257 38.189 38.460 -0.022 0.000 0.975 572 Y HN -0.067 nan 8.280 nan 0.000 0.498 573 L N -0.143 121.133 121.223 0.089 0.000 2.191 573 L HA -0.239 4.101 4.340 0.001 0.000 0.212 573 L C 2.405 179.231 176.870 -0.072 0.000 1.103 573 L CA 1.484 56.312 54.840 -0.020 0.000 0.769 573 L CB -0.498 41.587 42.059 0.043 0.000 0.908 573 L HN 0.353 nan 8.230 nan 0.000 0.438 574 Q N -0.561 119.218 119.800 -0.036 0.000 2.163 574 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 574 Q C 2.326 178.290 176.000 -0.059 0.000 0.954 574 Q CA 1.088 56.870 55.803 -0.035 0.000 0.851 574 Q CB -0.085 28.654 28.738 0.001 0.000 0.928 574 Q HN 0.511 nan 8.270 nan 0.000 0.459 575 A N 0.860 123.632 122.820 -0.080 0.000 2.168 575 A HA -0.072 4.249 4.320 0.001 0.000 0.215 575 A C 1.303 178.810 177.584 -0.128 0.000 1.152 575 A CA 0.702 52.685 52.037 -0.089 0.000 0.716 575 A CB -0.004 18.945 19.000 -0.086 0.000 0.794 575 A HN 0.143 nan 8.150 nan 0.000 0.465 576 R N -0.544 119.853 120.500 -0.173 0.000 2.652 576 R HA 0.230 4.570 4.340 0.001 0.000 0.372 576 R C 0.041 176.269 176.300 -0.121 0.000 1.104 576 R CA -0.307 55.686 56.100 -0.180 0.000 1.072 576 R CB 0.482 30.598 30.300 -0.306 0.000 1.367 576 R HN 0.356 nan 8.270 nan 0.000 0.577 595 L N 1.681 122.871 121.223 -0.055 0.000 2.436 595 L HA 0.772 5.112 4.340 0.001 0.000 0.265 595 L C 1.297 178.168 176.870 0.001 0.000 1.168 595 L CA -0.357 54.473 54.840 -0.017 0.000 0.815 595 L CB 1.578 43.631 42.059 -0.010 0.000 1.109 595 L HN 0.866 nan 8.230 nan 0.000 0.462 596 S N 0.040 115.752 115.700 0.020 0.000 2.722 596 S HA 0.270 4.740 4.470 0.001 0.000 0.292 596 S C 0.905 175.532 174.600 0.046 0.000 1.135 596 S CA -0.529 57.686 58.200 0.025 0.000 1.003 596 S CB 1.718 64.933 63.200 0.024 0.000 1.067 596 S HN 0.559 nan 8.310 nan 0.000 0.546 597 S N 0.762 116.492 115.700 0.049 0.000 2.383 597 S HA -0.112 4.358 4.470 0.001 0.000 0.229 597 S C 1.729 176.384 174.600 0.092 0.000 1.030 597 S CA 1.411 59.657 58.200 0.077 0.000 1.002 597 S CB -0.465 62.764 63.200 0.049 0.000 0.829 597 S HN 0.775 nan 8.310 nan 0.000 0.467 598 K N 0.900 121.336 120.400 0.061 0.000 2.025 598 K HA -0.128 4.193 4.320 0.001 0.000 0.207 598 K C 1.477 178.121 176.600 0.073 0.000 1.049 598 K CA 1.529 57.851 56.287 0.058 0.000 0.933 598 K CB -0.163 32.358 32.500 0.033 0.000 0.714 598 K HN 0.131 nan 8.250 nan 0.000 0.438 599 D N 1.023 121.462 120.400 0.065 0.000 2.133 599 D HA -0.197 4.443 4.640 0.001 0.000 0.195 599 D C 1.845 178.187 176.300 0.070 0.000 0.997 599 D CA 1.041 55.082 54.000 0.070 0.000 0.840 599 D CB -0.146 40.693 40.800 0.064 0.000 0.947 599 D HN 0.194 nan 8.370 nan 0.000 0.452 600 L N 0.072 121.332 121.223 0.063 0.000 2.083 600 L HA -0.121 4.220 4.340 0.001 0.000 0.209 600 L C 2.284 179.168 176.870 0.024 0.000 1.083 600 L CA 0.669 55.500 54.840 -0.015 0.000 0.752 600 L CB -0.228 41.816 42.059 -0.025 0.000 0.899 600 L HN 0.016 nan 8.230 nan 0.000 0.433 601 V N -1.580 118.444 119.914 0.184 0.000 2.591 601 V HA -0.180 3.941 4.120 0.001 0.000 0.249 601 V C 2.589 178.801 176.094 0.197 0.000 1.053 601 V CA 1.561 64.009 62.300 0.247 0.000 1.068 601 V CB 0.156 32.112 31.823 0.222 0.000 0.689 601 V HN 0.403 nan 8.190 nan 0.000 0.462 602 S N -0.699 115.088 115.700 0.146 0.000 2.368 602 S HA -0.254 4.216 4.470 0.001 0.000 0.224 602 S C 2.125 176.835 174.600 0.183 0.000 1.029 602 S CA 1.937 60.234 58.200 0.162 0.000 0.988 602 S CB -0.589 62.675 63.200 0.107 0.000 0.838 602 S HN 0.712 nan 8.310 nan 0.000 0.462 603 C N 1.455 120.822 119.300 0.112 0.000 2.440 603 C HA 0.242 4.703 4.460 0.001 0.000 0.278 603 C C 2.891 177.942 174.990 0.102 0.000 1.295 603 C CA 0.978 60.037 59.018 0.068 0.000 1.738 603 C CB -1.722 26.029 27.740 0.017 0.000 1.987 603 C HN 0.662 nan 8.230 nan 0.000 0.492 604 A N -1.167 121.736 122.820 0.137 0.000 1.929 604 A HA -0.069 4.251 4.320 0.001 0.000 0.216 604 A C 2.007 179.820 177.584 0.381 0.000 1.176 604 A CA 1.558 53.736 52.037 0.235 0.000 0.628 604 A CB -1.091 18.035 19.000 0.210 0.000 0.816 604 A HN 0.781 nan 8.150 nan 0.000 0.444 605 Y N 0.861 121.277 120.300 0.194 0.000 2.114 605 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 605 Y C 2.451 178.419 175.900 0.113 0.000 1.143 605 Y CA 2.278 60.471 58.100 0.156 0.000 1.135 605 Y CB -0.628 37.897 38.460 0.108 0.000 0.980 605 Y HN 0.442 nan 8.280 nan 0.000 0.499 606 Q N -0.766 119.023 119.800 -0.018 0.000 2.181 606 Q HA -0.172 4.169 4.340 0.001 0.000 0.205 606 Q C 2.246 178.188 176.000 -0.097 0.000 0.980 606 Q CA 1.957 57.694 55.803 -0.109 0.000 0.862 606 Q CB -0.303 28.434 28.738 -0.001 0.000 0.905 606 Q HN 0.416 nan 8.270 nan 0.000 0.429 607 V N 0.488 120.409 119.914 0.012 0.000 2.591 607 V HA -0.169 3.951 4.120 0.001 0.000 0.249 607 V C 2.135 178.164 176.094 -0.108 0.000 1.053 607 V CA 1.541 63.867 62.300 0.042 0.000 1.068 607 V CB -0.673 31.307 31.823 0.261 0.000 0.689 607 V HN 0.361 nan 8.190 nan 0.000 0.462 608 A N 0.190 122.928 122.820 -0.136 0.000 1.929 608 A HA -0.120 4.200 4.320 0.001 0.000 0.216 608 A C 2.388 179.757 177.584 -0.358 0.000 1.176 608 A CA 1.106 52.924 52.037 -0.364 0.000 0.628 608 A CB -0.329 18.553 19.000 -0.196 0.000 0.816 608 A HN 0.479 nan 8.150 nan 0.000 0.444 609 R N -0.689 119.593 120.500 -0.364 0.000 2.075 609 R HA -0.116 4.225 4.340 0.001 0.000 0.230 609 R C 2.458 178.537 176.300 -0.370 0.000 1.140 609 R CA 1.366 57.268 56.100 -0.330 0.000 0.928 609 R CB -1.125 28.992 30.300 -0.305 0.000 0.834 609 R HN 0.481 nan 8.270 nan 0.000 0.429 610 G N 1.657 110.242 108.800 -0.359 0.000 2.505 610 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 610 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 610 G C 1.463 176.079 174.900 -0.473 0.000 1.145 610 G CA 0.941 45.759 45.100 -0.471 0.000 0.761 610 G HN 0.102 nan 8.290 nan 0.000 0.571 611 M N 0.326 119.590 119.600 -0.560 0.000 2.175 611 M HA 0.027 4.508 4.480 0.001 0.000 0.264 611 M C 2.271 178.145 176.300 -0.709 0.000 1.063 611 M CA 1.107 55.925 55.300 -0.804 0.000 1.119 611 M CB -1.023 30.625 32.600 -1.587 0.000 1.377 611 M HN 0.500 nan 8.290 nan 0.000 0.415 612 E N -0.422 119.453 120.200 -0.543 0.000 2.077 612 E HA -0.258 4.092 4.350 0.001 0.000 0.193 612 E C 2.075 178.515 176.600 -0.268 0.000 0.989 612 E CA 1.356 57.588 56.400 -0.281 0.000 0.800 612 E CB -0.249 29.357 29.700 -0.157 0.000 0.746 612 E HN 0.480 nan 8.360 nan 0.000 0.452 613 Y N 1.296 121.337 120.300 -0.431 0.000 2.114 613 Y HA -0.213 4.337 4.550 0.001 0.000 0.284 613 Y C 2.113 177.818 175.900 -0.325 0.000 1.143 613 Y CA 1.925 59.776 58.100 -0.416 0.000 1.135 613 Y CB -0.319 37.684 38.460 -0.763 0.000 0.980 613 Y HN 0.019 nan 8.280 nan 0.000 0.499 614 L N -0.295 120.765 121.223 -0.272 0.000 2.079 614 L HA -0.244 4.096 4.340 0.001 0.000 0.210 614 L C 2.715 179.474 176.870 -0.184 0.000 1.081 614 L CA 1.181 55.878 54.840 -0.238 0.000 0.752 614 L CB -0.971 40.966 42.059 -0.203 0.000 0.896 614 L HN 0.372 nan 8.230 nan 0.000 0.433 615 A N -0.001 122.688 122.820 -0.218 0.000 1.968 615 A HA -0.159 4.161 4.320 0.001 0.000 0.217 615 A C 2.493 179.873 177.584 -0.341 0.000 1.169 615 A CA 1.538 53.411 52.037 -0.274 0.000 0.638 615 A CB -0.520 18.263 19.000 -0.362 0.000 0.812 615 A HN 0.502 nan 8.150 nan 0.000 0.446 616 S N -0.740 114.766 115.700 -0.322 0.000 2.474 616 S HA -0.022 4.449 4.470 0.001 0.000 0.235 616 S C 1.210 175.652 174.600 -0.263 0.000 0.997 616 S CA 0.949 58.979 58.200 -0.284 0.000 0.949 616 S CB -0.078 62.946 63.200 -0.294 0.000 0.766 616 S HN 0.338 nan 8.310 nan 0.000 0.517 617 K N 1.071 121.295 120.400 -0.294 0.000 2.500 617 K HA 0.246 4.567 4.320 0.001 0.000 0.206 617 K C 0.027 176.595 176.600 -0.053 0.000 1.034 617 K CA -0.131 56.034 56.287 -0.203 0.000 1.179 617 K CB 0.138 32.474 32.500 -0.273 0.000 0.884 617 K HN 0.251 nan 8.250 nan 0.000 0.493 618 K N -1.308 119.100 120.400 0.014 0.000 3.472 618 K HA -0.200 4.121 4.320 0.001 0.000 0.315 618 K C 0.260 176.980 176.600 0.199 0.000 1.320 618 K CA 0.612 56.997 56.287 0.163 0.000 0.962 618 K CB -2.890 29.657 32.500 0.079 0.000 1.251 618 K HN 0.386 nan 8.250 nan 0.000 0.443 619 C N 1.772 121.183 119.300 0.185 0.000 2.499 619 C HA 0.502 4.963 4.460 0.001 0.000 0.386 619 C C 0.868 175.955 174.990 0.162 0.000 1.293 619 C CA -0.736 58.363 59.018 0.135 0.000 1.884 619 C CB -0.596 27.206 27.740 0.102 0.000 2.509 619 C HN 0.300 nan 8.230 nan 0.000 0.566 620 I N 7.767 128.353 120.570 0.027 0.000 2.330 620 I HA 0.193 4.363 4.170 0.001 0.000 0.286 620 I C 1.449 177.624 176.117 0.097 0.000 1.025 620 I CA -0.369 60.937 61.300 0.009 0.000 1.197 620 I CB 0.677 38.624 38.000 -0.088 0.000 1.358 620 I HN 0.830 nan 8.210 nan 0.000 0.467 621 H N 7.398 126.528 119.070 0.099 0.000 2.321 621 H HA -0.078 4.478 4.556 0.001 0.000 0.300 621 H C 1.095 176.470 175.328 0.078 0.000 1.087 621 H CA 1.977 58.088 56.048 0.105 0.000 1.319 621 H CB 0.421 30.257 29.762 0.124 0.000 1.379 621 H HN 0.593 nan 8.280 nan 0.000 0.501 622 R N -0.800 119.901 120.500 0.334 0.000 3.922 622 R HA -0.193 4.147 4.340 0.001 0.000 0.447 622 R C -0.321 176.166 176.300 0.312 0.000 1.035 622 R CA 1.213 57.475 56.100 0.269 0.000 1.289 622 R CB -1.442 28.826 30.300 -0.054 0.000 1.906 622 R HN 0.358 nan 8.270 nan 0.000 0.540 623 D N -0.197 120.479 120.400 0.460 0.000 3.120 623 D HA 0.103 4.743 4.640 0.001 0.000 0.331 623 D C -0.891 175.489 176.300 0.133 0.000 1.595 623 D CA -0.441 53.736 54.000 0.295 0.000 0.771 623 D CB 0.294 41.215 40.800 0.202 0.000 1.274 623 D HN 0.047 nan 8.370 nan 0.000 0.503 624 L N 1.722 122.942 121.223 -0.004 0.000 2.499 624 L HA 0.584 4.925 4.340 0.001 0.000 0.273 624 L C -0.331 176.513 176.870 -0.043 0.000 1.195 624 L CA 0.515 55.208 54.840 -0.245 0.000 0.882 624 L CB 0.345 42.377 42.059 -0.044 0.000 1.133 624 L HN 0.243 nan 8.230 nan 0.000 0.483 625 A N 3.730 126.477 122.820 -0.121 0.000 2.567 625 A HA 0.639 4.959 4.320 0.001 0.000 0.291 625 A C 0.418 177.954 177.584 -0.080 0.000 1.048 625 A CA -0.187 51.736 52.037 -0.191 0.000 0.661 625 A CB -0.028 18.482 19.000 -0.818 0.000 1.288 625 A HN 1.203 nan 8.150 nan 0.000 0.424 626 A N 0.546 123.379 122.820 0.022 0.000 2.024 626 A HA -0.151 4.169 4.320 0.001 0.000 0.220 626 A C 1.949 179.526 177.584 -0.010 0.000 1.164 626 A CA 2.104 54.166 52.037 0.041 0.000 0.643 626 A CB -0.636 18.429 19.000 0.109 0.000 0.806 626 A HN 1.080 nan 8.150 nan 0.000 0.451 627 R N -0.825 119.631 120.500 -0.073 0.000 2.115 627 R HA -0.013 4.327 4.340 0.001 0.000 0.230 627 R C 0.360 176.634 176.300 -0.043 0.000 1.111 627 R CA 1.433 57.495 56.100 -0.064 0.000 0.976 627 R CB -0.490 29.739 30.300 -0.120 0.000 0.870 627 R HN 0.319 nan 8.270 nan 0.000 0.445 628 N N 1.028 119.697 118.700 -0.051 0.000 2.322 628 N HA 0.122 4.862 4.740 0.001 0.000 0.216 628 N C -1.001 174.526 175.510 0.028 0.000 1.144 628 N CA 0.128 53.184 53.050 0.010 0.000 0.830 628 N CB 1.144 39.668 38.487 0.063 0.000 1.034 628 N HN -0.003 nan 8.380 nan 0.000 0.484 629 V N 1.612 121.526 119.914 -0.001 0.000 2.487 629 V HA 0.453 4.574 4.120 0.001 0.000 0.298 629 V C -0.030 176.047 176.094 -0.029 0.000 1.028 629 V CA -0.729 61.566 62.300 -0.007 0.000 0.860 629 V CB 2.278 34.094 31.823 -0.013 0.000 0.991 629 V HN -0.011 nan 8.190 nan 0.000 0.427 630 L N 4.786 125.984 121.223 -0.041 0.000 2.342 630 L HA 0.753 5.093 4.340 0.001 0.000 0.271 630 L C -0.790 176.001 176.870 -0.131 0.000 1.008 630 L CA -0.975 53.822 54.840 -0.072 0.000 0.818 630 L CB 2.268 44.299 42.059 -0.048 0.000 1.296 630 L HN 0.328 nan 8.230 nan 0.000 0.427 631 V N 0.130 119.931 119.914 -0.188 0.000 2.495 631 V HA 0.389 4.510 4.120 0.001 0.000 0.298 631 V C 0.421 176.389 176.094 -0.209 0.000 1.031 631 V CA -0.672 61.470 62.300 -0.263 0.000 0.871 631 V CB 1.792 33.292 31.823 -0.540 0.000 0.988 631 V HN 0.924 nan 8.190 nan 0.000 0.432 632 T N 0.485 114.937 114.554 -0.171 0.000 2.754 632 T HA 0.204 4.555 4.350 0.001 0.000 0.286 632 T C 1.061 175.701 174.700 -0.100 0.000 0.997 632 T CA 0.109 62.125 62.100 -0.141 0.000 0.982 632 T CB 1.024 69.838 68.868 -0.092 0.000 1.027 632 T HN 0.681 nan 8.240 nan 0.000 0.529 633 E N 0.082 120.239 120.200 -0.072 0.000 2.160 633 E HA -0.156 4.194 4.350 0.001 0.000 0.195 633 E C 1.117 177.717 176.600 0.000 0.000 0.991 633 E CA 1.512 57.900 56.400 -0.021 0.000 0.810 633 E CB -0.294 29.408 29.700 0.003 0.000 0.742 633 E HN 0.682 nan 8.360 nan 0.000 0.466 634 D N 0.269 120.662 120.400 -0.012 0.000 2.336 634 D HA 0.024 4.664 4.640 0.001 0.000 0.228 634 D C -0.343 175.952 176.300 -0.008 0.000 1.120 634 D CA 0.058 54.057 54.000 -0.002 0.000 0.839 634 D CB -0.011 40.787 40.800 -0.004 0.000 0.932 634 D HN 0.213 nan 8.370 nan 0.000 0.509 635 N N 0.471 119.154 118.700 -0.028 0.000 2.758 635 N HA -0.147 4.593 4.740 0.001 0.000 0.248 635 N C -0.592 174.860 175.510 -0.097 0.000 1.076 635 N CA 0.228 53.236 53.050 -0.070 0.000 0.696 635 N CB -1.366 37.136 38.487 0.025 0.000 0.979 635 N HN 0.105 nan 8.380 nan 0.000 0.550 636 V N 1.911 121.765 119.914 -0.099 0.000 2.364 636 V HA 0.249 4.370 4.120 0.001 0.000 0.272 636 V C 0.871 176.898 176.094 -0.111 0.000 1.036 636 V CA -0.469 61.782 62.300 -0.082 0.000 0.880 636 V CB 1.435 33.220 31.823 -0.063 0.000 0.991 636 V HN 0.135 nan 8.190 nan 0.000 0.460 637 M N 5.405 124.944 119.600 -0.101 0.000 2.238 637 M HA 0.302 4.783 4.480 0.001 0.000 0.350 637 M C -0.051 176.208 176.300 -0.067 0.000 1.321 637 M CA 0.560 55.799 55.300 -0.102 0.000 1.097 637 M CB -0.271 32.286 32.600 -0.071 0.000 1.713 637 M HN 0.476 nan 8.290 nan 0.000 0.455 638 K N 3.777 124.142 120.400 -0.059 0.000 2.604 638 K HA 0.452 4.772 4.320 0.001 0.000 0.247 638 K C -0.737 175.871 176.600 0.014 0.000 0.956 638 K CA -0.690 55.583 56.287 -0.024 0.000 0.896 638 K CB 1.821 34.311 32.500 -0.016 0.000 1.131 638 K HN 0.510 nan 8.250 nan 0.000 0.440 639 I N 2.514 123.092 120.570 0.014 0.000 2.775 639 I HA 0.012 4.182 4.170 0.001 0.000 0.290 639 I C 0.697 176.969 176.117 0.258 0.000 1.203 639 I CA 0.527 61.878 61.300 0.086 0.000 1.433 639 I CB 0.128 38.144 38.000 0.025 0.000 1.354 639 I HN 0.664 nan 8.210 nan 0.000 0.579 640 A N 4.240 127.238 122.820 0.297 0.000 2.430 640 A HA 0.631 4.952 4.320 0.001 0.000 0.300 640 A C 0.238 177.962 177.584 0.234 0.000 1.124 640 A CA -0.415 51.773 52.037 0.252 0.000 0.766 640 A CB 1.117 20.174 19.000 0.096 0.000 1.328 640 A HN 0.759 nan 8.150 nan 0.000 0.424 641 D N -1.156 119.195 120.400 -0.083 0.000 3.059 641 D HA -0.223 4.417 4.640 0.001 0.000 0.220 641 D C 0.450 176.469 176.300 -0.468 0.000 1.169 641 D CA 1.968 55.806 54.000 -0.271 0.000 0.902 641 D CB -1.807 38.904 40.800 -0.149 0.000 1.116 641 D HN 0.720 nan 8.370 nan 0.000 0.417 642 F N -1.423 118.315 119.950 -0.354 0.000 2.407 642 F HA 0.252 4.780 4.527 0.001 0.000 0.299 642 F C 2.035 177.648 175.800 -0.312 0.000 1.097 642 F CA 0.865 58.565 58.000 -0.501 0.000 1.422 642 F CB -0.402 38.524 39.000 -0.123 0.000 1.067 642 F HN 0.007 nan 8.300 nan 0.000 0.539 643 G N 1.320 109.708 108.800 -0.686 0.000 3.393 643 G HA2 0.265 4.226 3.960 0.001 0.000 0.255 643 G HA3 0.265 4.226 3.960 0.001 0.000 0.255 643 G C 0.258 174.955 174.900 -0.339 0.000 1.097 643 G CA -0.401 44.449 45.100 -0.417 0.000 0.780 643 G HN 0.214 nan 8.290 nan 0.000 0.540 644 L N 2.090 123.097 121.223 -0.361 0.000 2.584 644 L HA 0.252 4.592 4.340 0.001 0.000 0.272 644 L C 1.378 178.120 176.870 -0.213 0.000 1.195 644 L CA -0.553 54.110 54.840 -0.295 0.000 0.920 644 L CB 0.500 42.380 42.059 -0.300 0.000 1.173 644 L HN 0.228 nan 8.230 nan 0.000 0.489 653 Y N 1.563 121.993 120.300 0.216 0.000 2.569 653 Y HA -0.051 4.500 4.550 0.001 0.000 0.293 653 Y C 1.089 176.879 175.900 -0.183 0.000 1.144 653 Y CA 0.980 59.096 58.100 0.025 0.000 1.321 653 Y CB -0.314 38.131 38.460 -0.024 0.000 0.982 653 Y HN 0.519 nan 8.280 nan 0.000 0.558 654 Y N -0.727 119.691 120.300 0.197 0.000 2.458 654 Y HA 0.178 4.728 4.550 0.000 0.000 0.254 654 Y C 1.207 177.162 175.900 0.091 0.000 1.120 654 Y CA -0.820 57.346 58.100 0.110 0.000 1.282 654 Y CB -0.008 38.498 38.460 0.076 0.000 1.109 654 Y HN -0.228 nan 8.280 nan 0.000 0.526 655 K N 2.338 122.874 120.400 0.227 0.000 2.412 655 K HA 0.092 4.412 4.320 0.001 0.000 0.281 655 K C -0.181 176.494 176.600 0.126 0.000 1.027 655 K CA -0.029 56.350 56.287 0.153 0.000 0.989 655 K CB 0.520 33.095 32.500 0.124 0.000 0.935 655 K HN 0.112 nan 8.250 nan 0.000 0.475 661 R N -0.285 120.298 120.500 0.139 0.000 2.608 661 R HA 0.687 5.027 4.340 0.001 0.000 0.255 661 R C -0.316 176.112 176.300 0.214 0.000 1.086 661 R CA -0.769 55.459 56.100 0.213 0.000 1.125 661 R CB 1.370 31.888 30.300 0.363 0.000 1.193 661 R HN 0.160 nan 8.270 nan 0.000 0.553 662 L N 2.283 123.665 121.223 0.265 0.000 2.262 662 L HA 0.268 4.609 4.340 0.001 0.000 0.288 662 L C -1.782 175.314 176.870 0.377 0.000 1.035 662 L CA -1.885 53.083 54.840 0.214 0.000 0.820 662 L CB 1.702 43.811 42.059 0.083 0.000 1.204 662 L HN 0.271 nan 8.230 nan 0.000 0.424 663 P HA -0.185 nan 4.420 nan 0.000 0.220 663 P C 1.632 179.189 177.300 0.429 0.000 1.144 663 P CA 0.866 64.170 63.100 0.341 0.000 0.800 663 P CB 0.142 31.927 31.700 0.141 0.000 0.772 664 V N -2.032 118.033 119.914 0.252 0.000 2.720 664 V HA -0.209 3.912 4.120 0.001 0.000 0.256 664 V C 1.836 178.010 176.094 0.133 0.000 1.082 664 V CA 1.465 63.837 62.300 0.119 0.000 1.101 664 V CB -1.410 30.370 31.823 -0.071 0.000 0.693 664 V HN 0.129 nan 8.190 nan 0.000 0.479 665 K N -0.749 119.768 120.400 0.195 0.000 2.362 665 K HA -0.074 4.246 4.320 0.001 0.000 0.200 665 K C 1.766 178.300 176.600 -0.109 0.000 1.046 665 K CA 1.487 57.772 56.287 -0.004 0.000 0.952 665 K CB -0.147 32.249 32.500 -0.174 0.000 0.753 665 K HN 0.637 nan 8.250 nan 0.000 0.466 666 W N 0.420 121.797 121.300 0.129 0.000 2.996 666 W HA 0.206 4.867 4.660 0.001 0.000 0.270 666 W C 0.460 177.172 176.519 0.323 0.000 1.280 666 W CA -0.383 57.087 57.345 0.208 0.000 1.549 666 W CB 0.208 29.776 29.460 0.179 0.000 1.079 666 W HN 0.014 nan 8.180 nan 0.000 0.629 667 M N 0.956 120.758 119.600 0.337 0.000 2.239 667 M HA 0.196 4.676 4.480 0.001 0.000 0.348 667 M C 0.683 176.761 176.300 -0.370 0.000 1.239 667 M CA 0.021 55.369 55.300 0.080 0.000 1.114 667 M CB 0.822 33.391 32.600 -0.052 0.000 1.641 667 M HN -0.247 nan 8.290 nan 0.000 0.453 668 A N 5.580 128.044 122.820 -0.594 0.000 2.445 668 A HA 0.264 4.584 4.320 0.001 0.000 0.242 668 A C -1.872 175.077 177.584 -1.058 0.000 1.075 668 A CA -1.265 49.984 52.037 -1.313 0.000 0.777 668 A CB -0.312 18.378 19.000 -0.516 0.000 1.013 668 A HN 0.622 nan 8.150 nan 0.000 0.493 669 P HA -0.201 nan 4.420 nan 0.000 0.216 669 P C 1.412 178.404 177.300 -0.514 0.000 1.150 669 P CA 1.589 64.213 63.100 -0.794 0.000 0.837 669 P CB 0.152 31.616 31.700 -0.392 0.000 0.786 670 E N 0.177 120.156 120.200 -0.367 0.000 2.150 670 E HA -0.129 4.221 4.350 0.001 0.000 0.193 670 E C 1.761 178.163 176.600 -0.330 0.000 0.985 670 E CA 1.613 57.876 56.400 -0.228 0.000 0.814 670 E CB -1.000 28.609 29.700 -0.152 0.000 0.752 670 E HN 0.148 nan 8.360 nan 0.000 0.466 671 A N 0.996 123.514 122.820 -0.503 0.000 2.016 671 A HA 0.056 4.376 4.320 0.001 0.000 0.217 671 A C 2.124 179.351 177.584 -0.594 0.000 1.162 671 A CA 0.805 52.383 52.037 -0.765 0.000 0.662 671 A CB -0.301 18.082 19.000 -1.029 0.000 0.812 671 A HN 0.273 nan 8.150 nan 0.000 0.450 672 L N -2.327 118.532 121.223 -0.606 0.000 2.307 672 L HA 0.263 4.603 4.340 0.001 0.000 0.211 672 L C 1.556 178.021 176.870 -0.676 0.000 1.099 672 L CA 1.564 55.992 54.840 -0.687 0.000 0.816 672 L CB -0.323 41.128 42.059 -1.012 0.000 0.952 672 L HN 0.310 nan 8.230 nan 0.000 0.455 673 F N -1.065 118.688 119.950 -0.329 0.000 2.419 673 F HA 0.181 4.708 4.527 0.000 0.000 0.283 673 F C 1.872 177.570 175.800 -0.169 0.000 1.044 673 F CA 0.217 58.050 58.000 -0.279 0.000 1.376 673 F CB -0.503 38.327 39.000 -0.284 0.000 1.131 673 F HN -0.020 nan 8.300 nan 0.000 0.585 674 D N 0.252 120.652 120.400 0.001 0.000 2.340 674 D HA 0.089 4.729 4.640 0.001 0.000 0.217 674 D C 0.614 176.888 176.300 -0.044 0.000 1.081 674 D CA 0.109 54.097 54.000 -0.020 0.000 0.842 674 D CB 0.132 40.915 40.800 -0.029 0.000 0.934 674 D HN 0.165 nan 8.370 nan 0.000 0.511 675 R N 0.081 120.533 120.500 -0.079 0.000 3.946 675 R HA -0.187 4.153 4.340 0.001 0.000 0.329 675 R C 0.018 176.280 176.300 -0.064 0.000 1.209 675 R CA 0.435 56.518 56.100 -0.029 0.000 0.909 675 R CB -1.879 28.474 30.300 0.088 0.000 1.355 675 R HN 0.298 nan 8.270 nan 0.000 0.539 676 I N 1.870 122.333 120.570 -0.178 0.000 2.311 676 I HA 0.049 4.220 4.170 0.001 0.000 0.297 676 I C 0.072 176.055 176.117 -0.224 0.000 1.131 676 I CA -0.011 61.218 61.300 -0.119 0.000 1.289 676 I CB 0.050 37.997 38.000 -0.088 0.000 1.446 676 I HN -0.050 nan 8.210 nan 0.000 0.524 677 Y N 4.967 125.263 120.300 -0.007 0.000 2.341 677 Y HA 0.377 4.928 4.550 0.001 0.000 0.340 677 Y C 0.930 176.819 175.900 -0.019 0.000 0.997 677 Y CA -0.351 57.747 58.100 -0.002 0.000 1.149 677 Y CB 1.413 39.874 38.460 0.002 0.000 1.171 677 Y HN 0.531 nan 8.280 nan 0.000 0.494 678 T N -2.311 112.305 114.554 0.105 0.000 2.804 678 T HA 0.272 4.622 4.350 0.001 0.000 0.290 678 T C 0.543 175.286 174.700 0.072 0.000 1.099 678 T CA -0.754 61.370 62.100 0.040 0.000 1.011 678 T CB 1.178 70.082 68.868 0.059 0.000 1.291 678 T HN 0.630 nan 8.240 nan 0.000 0.523 679 H N -0.067 119.095 119.070 0.152 0.000 2.462 679 H HA 0.039 4.595 4.556 0.001 0.000 0.292 679 H C 2.000 177.451 175.328 0.204 0.000 1.049 679 H CA 1.244 57.413 56.048 0.202 0.000 1.334 679 H CB 0.218 30.080 29.762 0.167 0.000 1.404 679 H HN 0.468 nan 8.280 nan 0.000 0.544 680 Q N 0.437 120.379 119.800 0.238 0.000 2.230 680 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 680 Q C 2.430 178.540 176.000 0.183 0.000 0.963 680 Q CA 1.067 56.959 55.803 0.147 0.000 0.866 680 Q CB -0.136 28.662 28.738 0.100 0.000 0.931 680 Q HN 0.521 nan 8.270 nan 0.000 0.452 681 S N 0.484 116.296 115.700 0.185 0.000 2.423 681 S HA -0.107 4.363 4.470 0.001 0.000 0.231 681 S C 1.316 176.118 174.600 0.336 0.000 1.014 681 S CA 1.004 59.321 58.200 0.195 0.000 0.965 681 S CB -0.042 63.197 63.200 0.064 0.000 0.785 681 S HN 0.139 nan 8.310 nan 0.000 0.495 682 D N 1.500 122.123 120.400 0.371 0.000 2.219 682 D HA 0.022 4.663 4.640 0.001 0.000 0.205 682 D C 1.959 178.570 176.300 0.518 0.000 0.970 682 D CA 0.626 54.919 54.000 0.490 0.000 0.851 682 D CB -0.301 40.844 40.800 0.575 0.000 0.943 682 D HN 0.336 nan 8.370 nan 0.000 0.488 683 V N 0.837 120.904 119.914 0.256 0.000 2.515 683 V HA -0.161 3.959 4.120 0.001 0.000 0.250 683 V C 2.075 178.322 176.094 0.256 0.000 1.058 683 V CA 0.962 63.231 62.300 -0.052 0.000 1.064 683 V CB -0.338 31.321 31.823 -0.273 0.000 0.675 683 V HN 0.400 nan 8.190 nan 0.000 0.461 684 W N 1.145 122.570 121.300 0.209 0.000 2.378 684 W HA -0.167 4.493 4.660 0.000 0.000 0.313 684 W C 2.423 179.190 176.519 0.413 0.000 1.197 684 W CA 1.845 59.381 57.345 0.318 0.000 1.304 684 W CB -0.547 29.053 29.460 0.233 0.000 1.148 684 W HN 0.316 nan 8.180 nan 0.000 0.494 685 S N 0.975 117.074 115.700 0.666 0.000 2.400 685 S HA -0.243 4.228 4.470 0.001 0.000 0.232 685 S C 1.510 176.427 174.600 0.527 0.000 1.025 685 S CA 1.669 60.233 58.200 0.607 0.000 0.993 685 S CB -0.974 62.570 63.200 0.574 0.000 0.808 685 S HN 0.343 nan 8.310 nan 0.000 0.478 686 F N 2.511 122.670 119.950 0.349 0.000 2.234 686 F HA 0.095 4.623 4.527 0.001 0.000 0.299 686 F C 2.145 178.073 175.800 0.213 0.000 1.087 686 F CA 0.866 59.045 58.000 0.298 0.000 1.340 686 F CB -0.862 38.344 39.000 0.343 0.000 1.031 686 F HN 0.187 nan 8.300 nan 0.000 0.500 687 G N -0.008 108.851 108.800 0.098 0.000 2.404 687 G HA2 -0.199 3.761 3.960 0.001 0.000 0.215 687 G HA3 -0.199 3.761 3.960 0.001 0.000 0.215 687 G C 1.719 176.770 174.900 0.251 0.000 1.174 687 G CA 1.116 46.129 45.100 -0.145 0.000 0.780 687 G HN 0.294 nan 8.290 nan 0.000 0.537 688 V N 0.814 120.992 119.914 0.440 0.000 2.594 688 V HA -0.090 4.030 4.120 0.001 0.000 0.253 688 V C 2.627 178.899 176.094 0.295 0.000 1.069 688 V CA 1.442 63.871 62.300 0.215 0.000 1.082 688 V CB -0.306 31.363 31.823 -0.257 0.000 0.680 688 V HN 0.385 nan 8.190 nan 0.000 0.469 689 L N -0.933 120.459 121.223 0.281 0.000 2.072 689 L HA -0.094 4.247 4.340 0.001 0.000 0.205 689 L C 2.339 179.239 176.870 0.049 0.000 1.079 689 L CA 1.368 56.347 54.840 0.231 0.000 0.752 689 L CB -0.101 42.057 42.059 0.166 0.000 0.906 689 L HN 0.233 nan 8.230 nan 0.000 0.436 690 L N -1.226 119.913 121.223 -0.141 0.000 2.012 690 L HA -0.296 4.044 4.340 0.001 0.000 0.210 690 L C 2.363 179.330 176.870 0.160 0.000 1.073 690 L CA 2.085 56.856 54.840 -0.114 0.000 0.748 690 L CB -0.665 41.305 42.059 -0.148 0.000 0.891 690 L HN 0.518 nan 8.230 nan 0.000 0.431 691 W N 1.208 122.572 121.300 0.108 0.000 2.342 691 W HA -0.219 4.441 4.660 0.000 0.000 0.297 691 W C 2.388 178.963 176.519 0.092 0.000 1.213 691 W CA 1.673 59.128 57.345 0.184 0.000 1.251 691 W CB 0.011 29.611 29.460 0.233 0.000 1.136 691 W HN 0.106 nan 8.180 nan 0.000 0.526 692 E N 0.023 120.447 120.200 0.373 0.000 2.153 692 E HA -0.233 4.118 4.350 0.001 0.000 0.194 692 E C 2.081 178.634 176.600 -0.079 0.000 0.988 692 E CA 1.584 58.105 56.400 0.202 0.000 0.811 692 E CB -0.365 29.535 29.700 0.333 0.000 0.746 692 E HN 0.423 nan 8.360 nan 0.000 0.466 693 I N 0.014 120.468 120.570 -0.193 0.000 2.286 693 I HA -0.201 3.969 4.170 0.001 0.000 0.245 693 I C 1.507 177.279 176.117 -0.574 0.000 1.104 693 I CA 0.912 61.957 61.300 -0.425 0.000 1.397 693 I CB -0.075 37.537 38.000 -0.646 0.000 1.072 693 I HN 0.037 nan 8.210 nan 0.000 0.417 694 F N 0.475 120.328 119.950 -0.161 0.000 2.802 694 F HA -0.041 4.486 4.527 0.000 0.000 0.300 694 F C 2.149 177.753 175.800 -0.328 0.000 1.168 694 F CA 0.781 58.656 58.000 -0.209 0.000 1.433 694 F CB -0.717 38.178 39.000 -0.175 0.000 1.115 694 F HN 0.105 nan 8.300 nan 0.000 0.582 695 T N -3.335 110.995 114.554 -0.374 0.000 3.132 695 T HA 0.247 4.598 4.350 0.001 0.000 0.274 695 T C 0.565 175.113 174.700 -0.253 0.000 1.011 695 T CA -0.195 61.637 62.100 -0.447 0.000 0.899 695 T CB -0.631 67.671 68.868 -0.943 0.000 1.089 695 T HN 0.129 nan 8.240 nan 0.000 0.543 696 L N 1.156 122.267 121.223 -0.187 0.000 3.795 696 L HA -0.226 4.115 4.340 0.001 0.000 0.489 696 L C 1.273 178.105 176.870 -0.063 0.000 1.259 696 L CA 0.700 55.474 54.840 -0.112 0.000 0.765 696 L CB -2.231 39.774 42.059 -0.090 0.000 1.519 696 L HN 0.793 nan 8.230 nan 0.000 0.842 697 G N -1.135 107.645 108.800 -0.033 0.000 2.141 697 G HA2 -0.138 3.822 3.960 0.001 0.000 0.231 697 G HA3 -0.138 3.822 3.960 0.001 0.000 0.231 697 G C 0.597 175.546 174.900 0.081 0.000 0.984 697 G CA 0.055 45.182 45.100 0.045 0.000 0.660 697 G HN 1.122 nan 8.290 nan 0.000 0.525 698 G N -0.056 108.754 108.800 0.017 0.000 2.559 698 G HA2 0.468 4.428 3.960 0.001 0.000 0.235 698 G HA3 0.468 4.428 3.960 0.001 0.000 0.235 698 G C 0.427 175.556 174.900 0.382 0.000 1.266 698 G CA 0.982 46.139 45.100 0.095 0.000 0.847 698 G HN 1.303 nan 8.290 nan 0.000 0.583 699 S N 2.491 118.402 115.700 0.352 0.000 2.422 699 S HA 0.505 4.975 4.470 0.001 0.000 0.298 699 S C -1.934 172.776 174.600 0.184 0.000 1.118 699 S CA -1.507 56.871 58.200 0.297 0.000 1.083 699 S CB 1.130 64.450 63.200 0.199 0.000 0.971 699 S HN 0.489 nan 8.310 nan 0.000 0.478 700 P HA 0.139 nan 4.420 nan 0.000 0.276 700 P C -0.870 176.181 177.300 -0.414 0.000 1.230 700 P CA 0.060 62.724 63.100 -0.728 0.000 0.776 700 P CB -0.082 30.959 31.700 -1.098 0.000 0.888 701 Y N 0.184 120.276 120.300 -0.348 0.000 3.001 701 Y HA -0.162 4.388 4.550 0.000 0.000 0.199 701 Y C -1.508 174.321 175.900 -0.118 0.000 1.320 701 Y CA -0.156 57.813 58.100 -0.219 0.000 0.974 701 Y CB -2.672 35.633 38.460 -0.257 0.000 1.291 701 Y HN 0.418 nan 8.280 nan 0.000 0.465 702 P HA 0.247 nan 4.420 nan 0.000 0.267 702 P C 1.181 178.511 177.300 0.049 0.000 1.205 702 P CA 1.524 64.661 63.100 0.063 0.000 0.765 702 P CB 1.436 33.180 31.700 0.073 0.000 0.828 703 G N 1.951 110.773 108.800 0.036 0.000 2.179 703 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 703 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 703 G C -0.021 174.872 174.900 -0.012 0.000 0.977 703 G CA -0.031 45.079 45.100 0.016 0.000 0.641 703 G HN 0.530 nan 8.290 nan 0.000 0.533 704 V N 3.849 123.750 119.914 -0.022 0.000 2.353 704 V HA 0.424 4.545 4.120 0.001 0.000 0.264 704 V C -0.976 175.045 176.094 -0.122 0.000 1.049 704 V CA -1.168 61.077 62.300 -0.092 0.000 0.896 704 V CB 1.199 32.931 31.823 -0.150 0.000 1.025 704 V HN 0.282 nan 8.190 nan 0.000 0.475 705 P HA 0.228 nan 4.420 nan 0.000 0.276 705 P C 1.209 178.337 177.300 -0.287 0.000 1.252 705 P CA -0.261 62.753 63.100 -0.143 0.000 0.802 705 P CB 1.475 33.133 31.700 -0.071 0.000 1.035 706 V N 0.830 120.505 119.914 -0.400 0.000 2.250 706 V HA -0.350 3.771 4.120 0.001 0.000 0.253 706 V C 3.082 178.624 176.094 -0.919 0.000 1.065 706 V CA 3.276 65.105 62.300 -0.786 0.000 1.039 706 V CB -2.264 28.916 31.823 -1.072 0.000 0.647 706 V HN 0.738 nan 8.190 nan 0.000 0.446 707 E N -0.046 119.866 120.200 -0.481 0.000 2.085 707 E HA -0.312 4.039 4.350 0.001 0.000 0.194 707 E C 1.998 178.463 176.600 -0.225 0.000 0.994 707 E CA 1.640 57.877 56.400 -0.271 0.000 0.801 707 E CB -0.583 29.084 29.700 -0.055 0.000 0.743 707 E HN 0.762 nan 8.360 nan 0.000 0.453 708 E N -0.308 119.752 120.200 -0.233 0.000 2.106 708 E HA -0.078 4.272 4.350 0.001 0.000 0.192 708 E C 2.291 178.732 176.600 -0.265 0.000 0.984 708 E CA 1.122 57.400 56.400 -0.203 0.000 0.806 708 E CB -0.403 29.183 29.700 -0.190 0.000 0.750 708 E HN 0.517 nan 8.360 nan 0.000 0.458 709 L N 0.458 121.458 121.223 -0.372 0.000 2.017 709 L HA -0.143 4.197 4.340 0.001 0.000 0.208 709 L C 2.160 178.972 176.870 -0.098 0.000 1.073 709 L CA 1.502 56.107 54.840 -0.392 0.000 0.745 709 L CB -0.468 41.328 42.059 -0.438 0.000 0.894 709 L HN -0.105 nan 8.230 nan 0.000 0.432 710 F N 0.490 120.373 119.950 -0.111 0.000 2.202 710 F HA -0.173 4.355 4.527 0.001 0.000 0.301 710 F C 2.575 178.389 175.800 0.023 0.000 1.082 710 F CA 1.430 59.473 58.000 0.071 0.000 1.313 710 F CB -1.178 37.898 39.000 0.126 0.000 1.024 710 F HN 0.229 nan 8.300 nan 0.000 0.495 711 K N 0.562 121.029 120.400 0.112 0.000 2.062 711 K HA -0.096 4.224 4.320 0.001 0.000 0.205 711 K C 2.109 178.696 176.600 -0.021 0.000 1.051 711 K CA 0.830 57.127 56.287 0.017 0.000 0.941 711 K CB -0.179 32.304 32.500 -0.029 0.000 0.719 711 K HN 0.222 nan 8.250 nan 0.000 0.440 712 L N 1.012 122.180 121.223 -0.091 0.000 2.083 712 L HA -0.186 4.154 4.340 0.001 0.000 0.209 712 L C 2.353 179.242 176.870 0.033 0.000 1.083 712 L CA 0.917 55.689 54.840 -0.114 0.000 0.752 712 L CB -0.411 41.429 42.059 -0.365 0.000 0.899 712 L HN 0.237 nan 8.230 nan 0.000 0.433 713 L N -0.233 121.030 121.223 0.067 0.000 2.017 713 L HA -0.225 4.116 4.340 0.001 0.000 0.208 713 L C 2.640 179.589 176.870 0.132 0.000 1.073 713 L CA 1.510 56.450 54.840 0.166 0.000 0.745 713 L CB -0.494 41.734 42.059 0.281 0.000 0.894 713 L HN 0.224 nan 8.230 nan 0.000 0.432 714 K N 0.164 120.599 120.400 0.058 0.000 2.147 714 K HA -0.163 4.157 4.320 0.001 0.000 0.205 714 K C 1.631 178.222 176.600 -0.016 0.000 1.049 714 K CA 1.196 57.447 56.287 -0.059 0.000 0.936 714 K CB -0.075 32.335 32.500 -0.150 0.000 0.722 714 K HN 0.390 nan 8.250 nan 0.000 0.446 715 E N -0.178 120.032 120.200 0.017 0.000 2.512 715 E HA 0.002 4.352 4.350 0.001 0.000 0.195 715 E C 0.711 177.351 176.600 0.066 0.000 1.083 715 E CA 0.232 56.650 56.400 0.030 0.000 0.873 715 E CB 0.201 29.919 29.700 0.029 0.000 0.897 715 E HN 0.475 nan 8.360 nan 0.000 0.514 716 G N 2.294 111.144 108.800 0.083 0.000 2.155 716 G HA2 -0.334 3.627 3.960 0.001 0.000 0.257 716 G HA3 -0.334 3.627 3.960 0.001 0.000 0.257 716 G C 0.145 175.120 174.900 0.126 0.000 0.983 716 G CA 0.477 45.635 45.100 0.097 0.000 0.676 716 G HN 0.546 nan 8.290 nan 0.000 0.528 717 H N 1.018 120.122 119.070 0.057 0.000 2.815 717 H HA 0.522 5.079 4.556 0.001 0.000 0.350 717 H C 0.034 175.415 175.328 0.090 0.000 1.080 717 H CA 0.235 56.322 56.048 0.065 0.000 1.433 717 H CB 0.516 30.300 29.762 0.037 0.000 1.432 717 H HN 0.208 nan 8.280 nan 0.000 0.592 718 R N 4.943 125.113 120.500 -0.550 0.000 2.628 718 R HA 0.220 4.560 4.340 0.001 0.000 0.288 718 R C 0.148 176.153 176.300 -0.492 0.000 0.980 718 R CA -0.984 54.917 56.100 -0.332 0.000 0.891 718 R CB 1.748 32.047 30.300 -0.001 0.000 1.188 718 R HN 0.718 nan 8.270 nan 0.000 0.450 719 M N 1.736 121.107 119.600 -0.380 0.000 2.234 719 M HA -0.060 4.421 4.480 0.001 0.000 0.326 719 M C -0.052 176.303 176.300 0.093 0.000 1.077 719 M CA 0.753 55.907 55.300 -0.243 0.000 1.052 719 M CB 0.106 32.310 32.600 -0.661 0.000 1.607 719 M HN 0.322 nan 8.290 nan 0.000 0.445 720 D N 1.897 122.364 120.400 0.113 0.000 2.368 720 D HA 0.086 4.727 4.640 0.001 0.000 0.240 720 D C 0.014 176.348 176.300 0.056 0.000 1.169 720 D CA -0.045 54.007 54.000 0.087 0.000 0.906 720 D CB 0.472 41.309 40.800 0.061 0.000 1.187 720 D HN 0.330 nan 8.370 nan 0.000 0.435 721 K N 1.783 121.916 120.400 -0.445 0.000 2.383 721 K HA 0.160 4.480 4.320 0.001 0.000 0.286 721 K C -2.357 174.082 176.600 -0.268 0.000 1.051 721 K CA -1.196 54.584 56.287 -0.844 0.000 0.974 721 K CB 0.219 31.880 32.500 -1.399 0.000 0.968 721 K HN 0.098 nan 8.250 nan 0.000 0.475 722 P HA -0.037 nan 4.420 nan 0.000 0.270 722 P C -0.989 176.227 177.300 -0.139 0.000 1.223 722 P CA -0.252 62.766 63.100 -0.137 0.000 0.785 722 P CB 0.707 32.264 31.700 -0.239 0.000 0.923 723 S N 1.701 117.334 115.700 -0.111 0.000 2.548 723 S HA 0.209 4.679 4.470 0.001 0.000 0.277 723 S C 0.086 174.640 174.600 -0.077 0.000 1.315 723 S CA -0.620 57.527 58.200 -0.089 0.000 1.050 723 S CB -0.207 62.953 63.200 -0.066 0.000 0.918 723 S HN 0.546 nan 8.310 nan 0.000 0.497 724 N N -0.097 118.560 118.700 -0.070 0.000 2.623 724 N HA -0.160 4.580 4.740 0.001 0.000 0.271 724 N C -0.880 174.589 175.510 -0.069 0.000 1.206 724 N CA 0.933 53.954 53.050 -0.048 0.000 0.666 724 N CB -1.498 36.981 38.487 -0.013 0.000 0.887 724 N HN 1.086 nan 8.380 nan 0.000 0.554 725 C N 1.272 120.479 119.300 -0.155 0.000 3.195 725 C HA 0.221 4.681 4.460 0.001 0.000 0.410 725 C C 0.660 175.502 174.990 -0.248 0.000 1.006 725 C CA 0.070 58.891 59.018 -0.329 0.000 1.300 725 C CB 0.064 27.591 27.740 -0.354 0.000 1.682 725 C HN 0.722 nan 8.230 nan 0.000 0.549 726 T N 2.983 117.392 114.554 -0.241 0.000 2.788 726 T HA 0.105 4.455 4.350 0.001 0.000 0.333 726 T C 1.291 175.930 174.700 -0.101 0.000 1.090 726 T CA 0.983 62.995 62.100 -0.146 0.000 1.094 726 T CB 0.526 69.318 68.868 -0.126 0.000 0.999 726 T HN 1.075 nan 8.240 nan 0.000 0.549 727 N N 0.201 118.872 118.700 -0.049 0.000 2.396 727 N HA -0.101 4.640 4.740 0.001 0.000 0.180 727 N C 1.553 177.069 175.510 0.010 0.000 1.028 727 N CA 1.296 54.357 53.050 0.019 0.000 0.893 727 N CB -0.443 38.052 38.487 0.012 0.000 0.967 727 N HN 0.886 nan 8.380 nan 0.000 0.440 728 E N 0.668 120.842 120.200 -0.044 0.000 2.028 728 E HA -0.034 4.317 4.350 0.001 0.000 0.191 728 E C 1.701 178.244 176.600 -0.095 0.000 0.988 728 E CA 0.675 57.038 56.400 -0.062 0.000 0.799 728 E CB -0.098 29.565 29.700 -0.060 0.000 0.755 728 E HN 0.338 nan 8.360 nan 0.000 0.447 729 L N 0.198 121.336 121.223 -0.142 0.000 2.191 729 L HA -0.172 4.169 4.340 0.001 0.000 0.212 729 L C 2.397 179.160 176.870 -0.178 0.000 1.103 729 L CA 0.878 55.592 54.840 -0.210 0.000 0.769 729 L CB -0.306 41.474 42.059 -0.466 0.000 0.908 729 L HN 0.292 nan 8.230 nan 0.000 0.438 730 Y N -0.469 119.688 120.300 -0.238 0.000 2.395 730 Y HA -0.162 4.389 4.550 0.001 0.000 0.293 730 Y C 2.417 178.193 175.900 -0.206 0.000 1.123 730 Y CA 1.062 59.039 58.100 -0.204 0.000 1.227 730 Y CB 0.031 38.409 38.460 -0.137 0.000 1.012 730 Y HN 0.071 nan 8.280 nan 0.000 0.552 731 M N -0.756 118.683 119.600 -0.268 0.000 2.200 731 M HA -0.190 4.290 4.480 0.001 0.000 0.265 731 M C 2.270 178.363 176.300 -0.345 0.000 1.066 731 M CA 1.672 56.791 55.300 -0.301 0.000 1.127 731 M CB -0.156 32.358 32.600 -0.143 0.000 1.379 731 M HN 0.468 nan 8.290 nan 0.000 0.420 732 M N 0.071 119.502 119.600 -0.282 0.000 2.149 732 M HA -0.265 4.215 4.480 0.001 0.000 0.261 732 M C 1.978 178.009 176.300 -0.449 0.000 1.064 732 M CA 1.722 56.868 55.300 -0.256 0.000 1.102 732 M CB -0.068 32.450 32.600 -0.136 0.000 1.369 732 M HN 0.329 nan 8.290 nan 0.000 0.408 733 M N -0.639 118.569 119.600 -0.654 0.000 2.099 733 M HA -0.182 4.298 4.480 0.001 0.000 0.262 733 M C 2.041 177.355 176.300 -1.642 0.000 1.067 733 M CA 1.361 55.930 55.300 -1.219 0.000 1.124 733 M CB -0.393 31.491 32.600 -1.194 0.000 1.353 733 M HN 0.147 nan 8.290 nan 0.000 0.410 734 R N 0.630 120.462 120.500 -1.113 0.000 2.096 734 R HA -0.101 4.239 4.340 0.001 0.000 0.235 734 R C 1.554 177.633 176.300 -0.367 0.000 1.127 734 R CA 1.216 56.931 56.100 -0.642 0.000 0.968 734 R CB -1.216 28.770 30.300 -0.523 0.000 0.861 734 R HN 0.423 nan 8.270 nan 0.000 0.440 735 D N 0.395 120.583 120.400 -0.355 0.000 2.092 735 D HA -0.144 4.496 4.640 0.001 0.000 0.193 735 D C 1.921 178.144 176.300 -0.129 0.000 0.994 735 D CA 1.274 55.174 54.000 -0.166 0.000 0.828 735 D CB -0.449 40.249 40.800 -0.169 0.000 0.963 735 D HN 0.172 nan 8.370 nan 0.000 0.450 736 C N 0.166 119.285 119.300 -0.302 0.000 2.419 736 C HA -0.119 4.341 4.460 0.001 0.000 0.283 736 C C 1.563 176.521 174.990 -0.054 0.000 1.373 736 C CA -0.196 58.697 59.018 -0.208 0.000 1.781 736 C CB -1.070 26.474 27.740 -0.328 0.000 1.886 736 C HN 0.421 nan 8.230 nan 0.000 0.520 737 W N 0.236 121.378 121.300 -0.264 0.000 3.194 737 W HA 0.307 4.967 4.660 0.001 0.000 0.408 737 W C 0.717 177.339 176.519 0.171 0.000 1.072 737 W CA -1.052 56.009 57.345 -0.473 0.000 1.953 737 W CB -1.715 27.251 29.460 -0.824 0.000 1.091 737 W HN 0.499 nan 8.180 nan 0.000 0.699 738 H N 0.213 119.461 119.070 0.297 0.000 2.722 738 H HA 0.378 4.935 4.556 0.001 0.000 0.328 738 H C 1.554 177.068 175.328 0.310 0.000 1.067 738 H CA 0.557 56.746 56.048 0.235 0.000 1.447 738 H CB 1.522 31.352 29.762 0.112 0.000 1.469 738 H HN 0.049 nan 8.280 nan 0.000 0.544 739 A N 4.441 127.400 122.820 0.230 0.000 1.927 739 A HA -0.137 4.183 4.320 0.001 0.000 0.220 739 A C 0.869 178.622 177.584 0.282 0.000 1.185 739 A CA 1.452 53.622 52.037 0.221 0.000 0.639 739 A CB -0.451 18.591 19.000 0.070 0.000 0.820 739 A HN 0.459 nan 8.150 nan 0.000 0.451 740 V N 1.295 121.518 119.914 0.515 0.000 2.370 740 V HA 0.107 4.227 4.120 0.001 0.000 0.257 740 V C -1.516 174.677 176.094 0.166 0.000 1.064 740 V CA -0.666 61.812 62.300 0.297 0.000 0.975 740 V CB 0.773 32.750 31.823 0.258 0.000 1.067 740 V HN 0.262 nan 8.190 nan 0.000 0.485 741 P HA -0.183 nan 4.420 nan 0.000 0.217 741 P C 1.755 179.067 177.300 0.021 0.000 1.148 741 P CA 1.713 64.861 63.100 0.079 0.000 0.834 741 P CB 0.167 31.901 31.700 0.057 0.000 0.783 742 S N -1.860 113.835 115.700 -0.009 0.000 2.428 742 S HA -0.115 4.356 4.470 0.001 0.000 0.230 742 S C 2.000 176.538 174.600 -0.103 0.000 1.014 742 S CA 0.700 58.877 58.200 -0.037 0.000 0.957 742 S CB -0.855 62.329 63.200 -0.026 0.000 0.784 742 S HN 0.047 nan 8.310 nan 0.000 0.499 743 Q N 1.291 120.964 119.800 -0.212 0.000 2.311 743 Q HA 0.244 4.584 4.340 0.001 0.000 0.203 743 Q C 0.529 176.345 176.000 -0.306 0.000 0.954 743 Q CA 0.465 56.025 55.803 -0.404 0.000 0.885 743 Q CB -0.037 28.073 28.738 -1.046 0.000 0.963 743 Q HN 0.578 nan 8.270 nan 0.000 0.471 744 R N 1.537 121.942 120.500 -0.159 0.000 2.594 744 R HA 0.172 4.512 4.340 0.001 0.000 0.272 744 R C -2.137 174.112 176.300 -0.084 0.000 1.074 744 R CA -1.439 54.626 56.100 -0.059 0.000 1.105 744 R CB -0.280 30.045 30.300 0.042 0.000 1.008 744 R HN 0.096 nan 8.270 nan 0.000 0.472 745 P HA 0.006 nan 4.420 nan 0.000 0.274 745 P C -0.451 176.758 177.300 -0.151 0.000 1.237 745 P CA -0.307 62.730 63.100 -0.105 0.000 0.793 745 P CB 0.794 32.437 31.700 -0.095 0.000 0.977 746 T N -1.931 112.548 114.554 -0.124 0.000 2.874 746 T HA 0.272 4.623 4.350 0.001 0.000 0.281 746 T C 1.058 175.654 174.700 -0.174 0.000 0.994 746 T CA -0.370 61.647 62.100 -0.139 0.000 1.015 746 T CB 0.078 68.914 68.868 -0.054 0.000 1.028 746 T HN 0.087 nan 8.240 nan 0.000 0.523 747 F N 0.465 120.360 119.950 -0.092 0.000 2.269 747 F HA 0.081 4.609 4.527 0.001 0.000 0.301 747 F C 2.491 178.213 175.800 -0.130 0.000 1.082 747 F CA 1.163 59.066 58.000 -0.162 0.000 1.360 747 F CB -0.390 38.490 39.000 -0.200 0.000 1.041 747 F HN 0.669 nan 8.300 nan 0.000 0.512 748 K N 0.227 120.668 120.400 0.067 0.000 2.062 748 K HA -0.183 4.137 4.320 0.001 0.000 0.205 748 K C 1.942 178.560 176.600 0.030 0.000 1.051 748 K CA 1.380 57.687 56.287 0.033 0.000 0.941 748 K CB -0.081 32.424 32.500 0.009 0.000 0.719 748 K HN 0.285 nan 8.250 nan 0.000 0.440 749 Q N 0.584 120.388 119.800 0.006 0.000 2.046 749 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 749 Q C 2.257 178.272 176.000 0.026 0.000 0.975 749 Q CA 1.453 57.260 55.803 0.006 0.000 0.836 749 Q CB -0.106 28.620 28.738 -0.021 0.000 0.896 749 Q HN 0.291 nan 8.270 nan 0.000 0.428 750 L N 0.124 121.354 121.223 0.012 0.000 2.042 750 L HA -0.210 4.130 4.340 0.001 0.000 0.210 750 L C 2.336 179.282 176.870 0.126 0.000 1.076 750 L CA 0.872 55.745 54.840 0.055 0.000 0.749 750 L CB -0.499 41.554 42.059 -0.009 0.000 0.893 750 L HN 0.125 nan 8.230 nan 0.000 0.432 751 V N -0.342 119.638 119.914 0.111 0.000 2.490 751 V HA -0.258 3.863 4.120 0.001 0.000 0.250 751 V C 2.315 178.565 176.094 0.259 0.000 1.061 751 V CA 1.700 64.107 62.300 0.178 0.000 1.064 751 V CB -0.467 31.401 31.823 0.076 0.000 0.670 751 V HN 0.468 nan 8.190 nan 0.000 0.461 752 E N -0.172 120.115 120.200 0.145 0.000 2.028 752 E HA -0.189 4.161 4.350 0.001 0.000 0.190 752 E C 2.053 178.705 176.600 0.086 0.000 0.984 752 E CA 1.345 57.809 56.400 0.107 0.000 0.800 752 E CB -0.202 29.534 29.700 0.061 0.000 0.758 752 E HN 0.569 nan 8.360 nan 0.000 0.448 753 D N 0.947 121.393 120.400 0.076 0.000 2.104 753 D HA -0.164 4.476 4.640 0.001 0.000 0.194 753 D C 2.108 178.450 176.300 0.070 0.000 0.994 753 D CA 1.005 55.039 54.000 0.056 0.000 0.830 753 D CB -0.199 40.629 40.800 0.046 0.000 0.959 753 D HN 0.145 nan 8.370 nan 0.000 0.452 754 L N 0.691 121.999 121.223 0.142 0.000 2.201 754 L HA -0.141 4.200 4.340 0.001 0.000 0.212 754 L C 2.187 179.063 176.870 0.010 0.000 1.105 754 L CA 0.628 55.570 54.840 0.170 0.000 0.775 754 L CB -0.253 42.026 42.059 0.366 0.000 0.913 754 L HN -0.054 nan 8.230 nan 0.000 0.440 755 D N 0.628 121.011 120.400 -0.029 0.000 2.078 755 D HA -0.228 4.413 4.640 0.001 0.000 0.193 755 D C 2.247 178.433 176.300 -0.190 0.000 0.990 755 D CA 1.320 55.137 54.000 -0.305 0.000 0.827 755 D CB 0.074 40.830 40.800 -0.073 0.000 0.975 755 D HN 0.148 nan 8.370 nan 0.000 0.451 756 R N 0.384 120.840 120.500 -0.074 0.000 2.094 756 R HA -0.145 4.195 4.340 0.001 0.000 0.239 756 R C 2.693 178.964 176.300 -0.049 0.000 1.137 756 R CA 1.619 57.689 56.100 -0.050 0.000 0.943 756 R CB -0.544 29.744 30.300 -0.019 0.000 0.850 756 R HN 0.226 nan 8.270 nan 0.000 0.433 757 I N 0.759 121.311 120.570 -0.030 0.000 2.194 757 I HA -0.284 3.886 4.170 0.001 0.000 0.246 757 I C 2.346 178.447 176.117 -0.026 0.000 1.093 757 I CA 1.227 62.517 61.300 -0.017 0.000 1.355 757 I CB -0.279 37.727 38.000 0.009 0.000 1.046 757 I HN 0.100 nan 8.210 nan 0.000 0.413 758 V N 1.129 121.010 119.914 -0.056 0.000 2.392 758 V HA -0.307 3.814 4.120 0.001 0.000 0.249 758 V C 2.689 178.747 176.094 -0.060 0.000 1.059 758 V CA 2.025 64.288 62.300 -0.063 0.000 1.051 758 V CB -1.053 30.676 31.823 -0.156 0.000 0.658 758 V HN 0.524 nan 8.190 nan 0.000 0.455 759 A N -0.325 122.449 122.820 -0.076 0.000 1.968 759 A HA 0.049 4.370 4.320 0.001 0.000 0.217 759 A C 1.690 179.253 177.584 -0.034 0.000 1.169 759 A CA 0.988 52.991 52.037 -0.056 0.000 0.638 759 A CB -0.335 18.628 19.000 -0.061 0.000 0.812 759 A HN 0.536 nan 8.150 nan 0.000 0.446 760 L N 0.940 122.145 121.223 -0.031 0.000 3.035 760 L HA 0.250 4.590 4.340 0.001 0.000 0.232 760 L C -0.258 176.602 176.870 -0.017 0.000 1.341 760 L CA -0.329 54.498 54.840 -0.022 0.000 1.177 760 L CB -0.436 41.610 42.059 -0.022 0.000 1.555 760 L HN 0.128 nan 8.230 nan 0.000 0.473 761 T N 0.000 114.546 114.554 -0.013 0.000 3.816 761 T HA 0.000 4.350 4.350 0.001 0.000 0.228 761 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 761 T CB 0.000 68.874 68.868 0.010 0.000 0.612 761 T HN 0.000 nan 8.240 nan 0.000 0.658