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 3kxx_1_A DATA FIRST_RESID 461 DATA SEQUENCE SEYELPEDPR WELPRDRLVL GKPLGEGAFG QVVLAEAIGL DKDKPNRVTK DATA SEQUENCE VAVKMLKSDA TEKDLSDLIS EMEMMKMIGK HKNIINLLGA CTQDGPLYVI DATA SEQUENCE VEYASKGNLR EYLQAREPPG LEYSYNPSHN PEEQLSSKDL VSCAYQVARG DATA SEQUENCE MEYLASKKCI HRDLAARNVL VTEDNVMKIA DFGLARDIHH IDYYKKTTNG DATA SEQUENCE RLPVKWMAPE ALFDRIYTHQ SDVWSFGVLL WEIFTLGGSP YPGVPVEELF DATA SEQUENCE KLLKEGHRMD KPSNCTNELY MMMRDCWHAV PSQRPTFKQL VEDLDRIVAL DATA SEQUENCE TSNQE 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 0.000 174.732 174.600 0.219 0.000 1.055 461 S CA 0.000 58.319 58.200 0.198 0.000 1.107 461 S CB 0.000 63.311 63.200 0.185 0.000 0.593 462 E N 1.483 121.725 120.200 0.070 0.000 2.149 462 E HA -0.289 4.062 4.350 0.002 0.000 0.191 462 E C -0.518 176.162 176.600 0.134 0.000 1.384 462 E CA 1.500 57.933 56.400 0.055 0.000 0.698 462 E CB -2.467 27.269 29.700 0.060 0.000 1.086 462 E HN 1.647 nan 8.360 nan 0.000 0.338 463 Y N -2.028 118.273 120.300 0.001 0.000 2.581 463 Y HA 0.559 5.110 4.550 0.001 0.000 0.337 463 Y C -0.662 175.237 175.900 -0.001 0.000 1.108 463 Y CA -1.847 56.253 58.100 0.000 0.000 1.033 463 Y CB 1.112 39.572 38.460 0.001 0.000 1.318 463 Y HN -0.072 nan 8.280 nan 0.000 0.459 464 E N 2.901 123.175 120.200 0.123 0.000 2.417 464 E HA 0.097 4.448 4.350 0.002 0.000 0.261 464 E C -1.133 175.490 176.600 0.037 0.000 1.000 464 E CA -0.059 56.360 56.400 0.031 0.000 0.919 464 E CB 1.345 31.091 29.700 0.077 0.000 0.955 464 E HN 0.668 nan 8.360 nan 0.000 0.455 465 L N 6.427 127.590 121.223 -0.100 0.000 2.257 465 L HA 0.319 4.660 4.340 0.002 0.000 0.290 465 L C -2.270 174.615 176.870 0.025 0.000 1.044 465 L CA -1.789 53.021 54.840 -0.051 0.000 0.810 465 L CB 0.701 42.671 42.059 -0.149 0.000 1.193 465 L HN 0.250 nan 8.230 nan 0.000 0.425 466 P HA 0.042 nan 4.420 nan 0.000 0.271 466 P C -1.270 176.055 177.300 0.043 0.000 1.228 466 P CA -0.029 63.108 63.100 0.061 0.000 0.797 466 P CB 0.410 32.154 31.700 0.074 0.000 0.914 467 E N 0.819 121.045 120.200 0.043 0.000 2.129 467 E HA 0.186 4.537 4.350 0.002 0.000 0.268 467 E C -1.299 175.337 176.600 0.061 0.000 0.900 467 E CA -0.316 56.110 56.400 0.043 0.000 0.755 467 E CB 0.251 29.969 29.700 0.030 0.000 1.117 467 E HN 0.139 nan 8.360 nan 0.000 0.410 468 D N 5.906 126.358 120.400 0.086 0.000 2.477 468 D HA 0.242 4.883 4.640 0.002 0.000 0.239 468 D C -1.908 174.467 176.300 0.124 0.000 1.102 468 D CA -2.227 51.851 54.000 0.129 0.000 0.901 468 D CB 1.602 42.525 40.800 0.205 0.000 1.026 468 D HN 0.305 nan 8.370 nan 0.000 0.515 469 P HA -0.112 nan 4.420 nan 0.000 0.218 469 P C 1.428 178.727 177.300 -0.001 0.000 1.146 469 P CA 0.682 63.801 63.100 0.032 0.000 0.813 469 P CB 0.422 32.130 31.700 0.013 0.000 0.778 470 R N -1.731 118.761 120.500 -0.013 0.000 2.081 470 R HA -0.089 4.252 4.340 0.002 0.000 0.235 470 R C 1.664 177.766 176.300 -0.330 0.000 1.131 470 R CA 1.482 57.459 56.100 -0.205 0.000 0.960 470 R CB -0.997 29.151 30.300 -0.254 0.000 0.856 470 R HN 0.410 nan 8.270 nan 0.000 0.436 471 W N 0.429 121.732 121.300 0.004 0.000 2.975 471 W HA 0.207 4.869 4.660 0.002 0.000 0.316 471 W C 0.347 176.872 176.519 0.009 0.000 1.131 471 W CA -0.747 56.602 57.345 0.006 0.000 1.624 471 W CB 0.094 29.557 29.460 0.005 0.000 1.038 471 W HN -0.107 nan 8.180 nan 0.000 0.571 472 E N 2.008 122.322 120.200 0.189 0.000 2.417 472 E HA 0.214 4.565 4.350 0.002 0.000 0.261 472 E C -0.939 175.709 176.600 0.080 0.000 1.000 472 E CA 0.095 56.565 56.400 0.117 0.000 0.919 472 E CB 0.344 30.090 29.700 0.077 0.000 0.955 472 E HN 0.000 nan 8.360 nan 0.000 0.455 473 L N 6.638 127.908 121.223 0.079 0.000 2.362 473 L HA 0.560 4.901 4.340 0.002 0.000 0.275 473 L C -2.489 174.410 176.870 0.047 0.000 0.998 473 L CA -2.231 52.645 54.840 0.061 0.000 0.820 473 L CB 1.766 43.871 42.059 0.078 0.000 1.270 473 L HN 0.473 nan 8.230 nan 0.000 0.415 474 P HA 0.084 nan 4.420 nan 0.000 0.258 474 P C 0.137 177.456 177.300 0.032 0.000 1.172 474 P CA 0.246 63.360 63.100 0.024 0.000 0.762 474 P CB 0.391 32.101 31.700 0.016 0.000 0.764 475 R N 2.939 123.453 120.500 0.023 0.000 2.249 475 R HA -0.190 4.152 4.340 0.002 0.000 0.230 475 R C 0.642 176.968 176.300 0.044 0.000 1.121 475 R CA 1.810 57.929 56.100 0.032 0.000 0.997 475 R CB -0.189 30.105 30.300 -0.010 0.000 0.867 475 R HN 0.574 nan 8.270 nan 0.000 0.465 476 D N -1.581 118.837 120.400 0.029 0.000 2.328 476 D HA -0.022 4.619 4.640 0.002 0.000 0.221 476 D C 0.795 177.111 176.300 0.027 0.000 1.072 476 D CA -0.010 54.006 54.000 0.026 0.000 0.850 476 D CB 0.336 41.145 40.800 0.015 0.000 0.922 476 D HN -0.053 nan 8.370 nan 0.000 0.516 477 R N -0.115 120.405 120.500 0.033 0.000 2.432 477 R HA 0.305 4.646 4.340 0.002 0.000 0.260 477 R C -0.443 175.877 176.300 0.034 0.000 0.935 477 R CA -0.380 55.736 56.100 0.028 0.000 1.080 477 R CB 0.348 30.664 30.300 0.026 0.000 1.155 477 R HN 0.229 nan 8.270 nan 0.000 0.531 478 L N 0.972 122.224 121.223 0.049 0.000 2.316 478 L HA 0.363 4.704 4.340 0.002 0.000 0.280 478 L C -0.843 176.048 176.870 0.035 0.000 1.006 478 L CA -0.634 54.235 54.840 0.049 0.000 0.836 478 L CB 1.948 44.063 42.059 0.094 0.000 1.221 478 L HN -0.258 nan 8.230 nan 0.000 0.418 479 V N 6.725 126.643 119.914 0.007 0.000 2.320 479 V HA 0.283 4.404 4.120 0.002 0.000 0.265 479 V C 0.522 176.601 176.094 -0.026 0.000 1.048 479 V CA -0.568 61.730 62.300 -0.004 0.000 0.865 479 V CB 0.682 32.498 31.823 -0.011 0.000 1.043 479 V HN 0.605 nan 8.190 nan 0.000 0.474 480 L N 4.194 125.402 121.223 -0.025 0.000 2.485 480 L HA 0.405 4.746 4.340 0.002 0.000 0.275 480 L C 1.179 178.017 176.870 -0.054 0.000 1.207 480 L CA 0.630 55.435 54.840 -0.058 0.000 0.855 480 L CB 0.382 42.405 42.059 -0.060 0.000 1.114 480 L HN 0.734 nan 8.230 nan 0.000 0.485 481 G N 2.181 110.939 108.800 -0.071 0.000 3.122 481 G HA2 0.410 4.371 3.960 0.002 0.000 0.180 481 G HA3 0.410 4.371 3.960 0.002 0.000 0.180 481 G C -0.919 173.950 174.900 -0.053 0.000 1.279 481 G CA -0.680 44.383 45.100 -0.062 0.000 0.987 481 G HN 0.642 nan 8.290 nan 0.000 0.589 482 K N 0.714 121.086 120.400 -0.046 0.000 2.168 482 K HA 0.441 4.762 4.320 0.002 0.000 0.258 482 K C -2.456 174.126 176.600 -0.029 0.000 1.010 482 K CA -1.076 55.193 56.287 -0.030 0.000 0.929 482 K CB 1.316 33.805 32.500 -0.019 0.000 0.998 482 K HN 0.207 nan 8.250 nan 0.000 0.479 483 P HA 0.051 nan 4.420 nan 0.000 0.274 483 P C -0.259 177.047 177.300 0.009 0.000 1.231 483 P CA -0.296 62.799 63.100 -0.010 0.000 0.790 483 P CB 0.775 32.472 31.700 -0.005 0.000 0.951 484 L N 0.547 121.783 121.223 0.021 0.000 2.766 484 L HA 0.453 4.794 4.340 0.002 0.000 0.242 484 L C 1.052 177.947 176.870 0.042 0.000 1.136 484 L CA 0.186 55.054 54.840 0.048 0.000 0.933 484 L CB 0.264 42.373 42.059 0.083 0.000 1.241 484 L HN 0.660 nan 8.230 nan 0.000 0.522 485 G N 0.040 108.858 108.800 0.029 0.000 2.347 485 G HA2 0.239 4.200 3.960 0.002 0.000 0.303 485 G HA3 0.239 4.200 3.960 0.002 0.000 0.303 485 G C -1.696 173.218 174.900 0.024 0.000 1.481 485 G CA -0.735 44.382 45.100 0.028 0.000 0.914 485 G HN -0.032 nan 8.290 nan 0.000 0.638 486 E N -0.933 119.280 120.200 0.022 0.000 2.314 486 E HA 0.664 5.015 4.350 0.002 0.000 0.272 486 E C -0.133 176.476 176.600 0.015 0.000 0.884 486 E CA -0.839 55.572 56.400 0.018 0.000 0.753 486 E CB 2.680 32.385 29.700 0.009 0.000 1.213 486 E HN 0.955 nan 8.360 nan 0.000 0.432 487 G N -0.064 108.746 108.800 0.016 0.000 2.672 487 G HA2 0.491 4.452 3.960 0.002 0.000 0.292 487 G HA3 0.491 4.452 3.960 0.002 0.000 0.292 487 G C 0.108 174.974 174.900 -0.057 0.000 1.375 487 G CA -0.248 44.850 45.100 -0.003 0.000 0.890 487 G HN 0.481 nan 8.290 nan 0.000 0.476 488 A N -0.490 122.213 122.820 -0.194 0.000 2.121 488 A HA 0.200 4.521 4.320 0.002 0.000 0.218 488 A C 1.541 178.945 177.584 -0.300 0.000 1.154 488 A CA 1.294 53.151 52.037 -0.300 0.000 0.679 488 A CB -0.402 18.318 19.000 -0.466 0.000 0.795 488 A HN 0.482 nan 8.150 nan 0.000 0.458 489 F N -1.069 118.886 119.950 0.009 0.000 2.619 489 F HA 0.412 4.940 4.527 0.002 0.000 0.293 489 F C 1.450 177.258 175.800 0.013 0.000 1.119 489 F CA 0.396 58.402 58.000 0.010 0.000 1.445 489 F CB 0.035 39.038 39.000 0.005 0.000 1.119 489 F HN 0.334 nan 8.300 nan 0.000 0.573 490 G N -0.774 108.127 108.800 0.169 0.000 2.340 490 G HA2 0.391 4.352 3.960 0.002 0.000 0.299 490 G HA3 0.391 4.352 3.960 0.002 0.000 0.299 490 G C -1.988 172.954 174.900 0.070 0.000 1.291 490 G CA -0.821 44.344 45.100 0.109 0.000 0.841 490 G HN -0.053 nan 8.290 nan 0.000 0.500 491 Q N -0.460 119.371 119.800 0.053 0.000 2.331 491 Q HA 0.645 4.986 4.340 0.002 0.000 0.272 491 Q C -1.692 174.317 176.000 0.016 0.000 1.062 491 Q CA -0.698 55.123 55.803 0.031 0.000 0.806 491 Q CB 2.685 31.435 28.738 0.020 0.000 1.312 491 Q HN 0.497 nan 8.270 nan 0.000 0.431 492 V N 4.178 124.101 119.914 0.014 0.000 2.417 492 V HA 0.587 4.708 4.120 0.002 0.000 0.291 492 V C -0.294 175.795 176.094 -0.008 0.000 1.024 492 V CA -0.574 61.728 62.300 0.005 0.000 0.861 492 V CB 1.534 33.376 31.823 0.031 0.000 0.985 492 V HN 0.619 nan 8.190 nan 0.000 0.436 493 V N 3.855 123.743 119.914 -0.043 0.000 2.823 493 V HA 0.759 4.880 4.120 0.002 0.000 0.312 493 V C -0.711 175.344 176.094 -0.065 0.000 1.072 493 V CA -0.998 61.269 62.300 -0.054 0.000 0.937 493 V CB 1.886 33.655 31.823 -0.090 0.000 1.013 493 V HN 0.667 nan 8.190 nan 0.000 0.430 494 L N 3.516 124.698 121.223 -0.069 0.000 2.453 494 L HA 0.954 5.295 4.340 0.002 0.000 0.261 494 L C 0.273 177.059 176.870 -0.140 0.000 1.179 494 L CA 1.246 56.008 54.840 -0.130 0.000 0.813 494 L CB 0.915 42.862 42.059 -0.186 0.000 1.110 494 L HN 1.533 nan 8.230 nan 0.000 0.466 495 A N 2.721 125.442 122.820 -0.165 0.000 2.457 495 A HA 0.694 5.015 4.320 0.002 0.000 0.305 495 A C -1.633 175.882 177.584 -0.115 0.000 1.110 495 A CA -0.683 51.282 52.037 -0.122 0.000 0.616 495 A CB 0.674 19.613 19.000 -0.101 0.000 1.371 495 A HN 0.647 nan 8.150 nan 0.000 0.525 496 E N -0.426 119.732 120.200 -0.071 0.000 2.263 496 E HA 0.563 4.914 4.350 0.002 0.000 0.268 496 E C -0.722 175.866 176.600 -0.021 0.000 0.884 496 E CA -0.658 55.712 56.400 -0.051 0.000 0.766 496 E CB 2.214 31.885 29.700 -0.049 0.000 1.196 496 E HN 1.030 nan 8.360 nan 0.000 0.416 497 A N 3.362 126.178 122.820 -0.008 0.000 2.290 497 A HA 0.555 4.876 4.320 0.002 0.000 0.310 497 A C -0.497 177.092 177.584 0.007 0.000 1.202 497 A CA -0.535 51.508 52.037 0.010 0.000 0.837 497 A CB 0.183 19.198 19.000 0.025 0.000 1.139 497 A HN 0.509 nan 8.150 nan 0.000 0.509 498 I N 1.988 122.563 120.570 0.009 0.000 2.325 498 I HA 0.487 4.658 4.170 0.002 0.000 0.291 498 I C 1.236 177.356 176.117 0.005 0.000 1.019 498 I CA 1.052 62.355 61.300 0.005 0.000 1.302 498 I CB 1.295 39.298 38.000 0.004 0.000 1.401 498 I HN 1.049 nan 8.210 nan 0.000 0.485 499 G N 5.121 113.922 108.800 0.001 0.000 2.198 499 G HA2 -0.252 3.709 3.960 0.002 0.000 0.257 499 G HA3 -0.252 3.709 3.960 0.002 0.000 0.257 499 G C 0.855 175.753 174.900 -0.004 0.000 1.042 499 G CA 0.167 45.266 45.100 -0.003 0.000 0.791 499 G HN 0.632 nan 8.290 nan 0.000 0.502 500 L N -0.450 120.773 121.223 0.000 0.000 2.187 500 L HA 0.020 4.361 4.340 0.002 0.000 0.213 500 L C 1.466 178.325 176.870 -0.017 0.000 1.100 500 L CA 1.380 56.220 54.840 -0.001 0.000 0.765 500 L CB -0.053 42.013 42.059 0.012 0.000 0.904 500 L HN 0.401 nan 8.230 nan 0.000 0.437 501 D N 0.162 120.553 120.400 -0.016 0.000 2.313 501 D HA 0.022 4.663 4.640 0.002 0.000 0.239 501 D C 0.665 176.950 176.300 -0.024 0.000 1.142 501 D CA -0.210 53.776 54.000 -0.023 0.000 0.847 501 D CB 1.329 42.120 40.800 -0.016 0.000 1.082 501 D HN -0.074 nan 8.370 nan 0.000 0.480 502 K N 2.972 123.352 120.400 -0.033 0.000 2.211 502 K HA -0.133 4.188 4.320 0.002 0.000 0.203 502 K C 1.226 177.811 176.600 -0.025 0.000 1.050 502 K CA 0.656 56.924 56.287 -0.031 0.000 0.945 502 K CB -0.086 32.389 32.500 -0.041 0.000 0.732 502 K HN 0.486 nan 8.250 nan 0.000 0.451 503 D N 1.580 121.965 120.400 -0.024 0.000 2.264 503 D HA -0.112 4.529 4.640 0.002 0.000 0.208 503 D C -0.272 176.019 176.300 -0.015 0.000 0.966 503 D CA 0.857 54.845 54.000 -0.020 0.000 0.864 503 D CB 0.229 41.017 40.800 -0.019 0.000 0.933 503 D HN 0.273 nan 8.370 nan 0.000 0.499 504 K N -1.353 119.038 120.400 -0.015 0.000 2.896 504 K HA 0.304 4.625 4.320 0.002 0.000 0.228 504 K C -2.633 173.961 176.600 -0.010 0.000 1.151 504 K CA -1.351 54.929 56.287 -0.011 0.000 1.035 504 K CB 1.751 34.246 32.500 -0.009 0.000 1.263 504 K HN -0.229 nan 8.250 nan 0.000 0.574 505 P HA -0.080 nan 4.420 nan 0.000 0.236 505 P C -0.217 177.080 177.300 -0.006 0.000 1.172 505 P CA 0.656 63.751 63.100 -0.008 0.000 0.759 505 P CB 0.074 31.769 31.700 -0.009 0.000 0.843 506 N N -1.012 117.685 118.700 -0.005 0.000 2.203 506 N HA 0.063 4.804 4.740 0.002 0.000 0.207 506 N C 0.479 175.986 175.510 -0.004 0.000 1.130 506 N CA -0.024 53.024 53.050 -0.004 0.000 0.861 506 N CB 0.331 38.816 38.487 -0.004 0.000 1.005 506 N HN 0.033 nan 8.380 nan 0.000 0.507 507 R N 0.974 121.471 120.500 -0.004 0.000 2.297 507 R HA 0.361 4.703 4.340 0.002 0.000 0.308 507 R C -0.700 175.599 176.300 -0.003 0.000 1.029 507 R CA -0.303 55.795 56.100 -0.003 0.000 0.929 507 R CB 0.795 31.093 30.300 -0.004 0.000 1.046 507 R HN -0.243 nan 8.270 nan 0.000 0.461 508 V N 3.467 123.379 119.914 -0.003 0.000 2.539 508 V HA 0.472 4.593 4.120 0.002 0.000 0.292 508 V C -0.050 176.042 176.094 -0.003 0.000 1.045 508 V CA -0.341 61.957 62.300 -0.005 0.000 0.945 508 V CB 1.964 33.782 31.823 -0.009 0.000 0.993 508 V HN 0.814 nan 8.190 nan 0.000 0.464 509 T N 4.016 118.568 114.554 -0.003 0.000 2.881 509 T HA 0.349 4.700 4.350 0.002 0.000 0.290 509 T C -0.466 174.228 174.700 -0.010 0.000 1.000 509 T CA -0.657 61.445 62.100 0.004 0.000 0.978 509 T CB 1.370 70.247 68.868 0.016 0.000 0.997 509 T HN 0.664 nan 8.240 nan 0.000 0.443 510 K N 3.311 123.702 120.400 -0.015 0.000 2.316 510 K HA 0.523 4.844 4.320 0.002 0.000 0.289 510 K C -0.154 176.424 176.600 -0.036 0.000 1.070 510 K CA -0.452 55.788 56.287 -0.078 0.000 0.928 510 K CB 0.114 32.543 32.500 -0.119 0.000 1.039 510 K HN 0.469 nan 8.250 nan 0.000 0.480 511 V N 0.469 120.342 119.914 -0.068 0.000 3.126 511 V HA 0.911 5.032 4.120 0.002 0.000 0.314 511 V C -1.061 175.026 176.094 -0.012 0.000 1.138 511 V CA -1.032 61.276 62.300 0.015 0.000 1.034 511 V CB 1.720 33.560 31.823 0.027 0.000 1.075 511 V HN 0.765 nan 8.190 nan 0.000 0.442 512 A N 1.490 124.353 122.820 0.073 0.000 2.303 512 A HA 0.838 5.159 4.320 0.002 0.000 0.320 512 A C -0.651 176.942 177.584 0.016 0.000 1.192 512 A CA -0.631 51.446 52.037 0.067 0.000 0.821 512 A CB 1.299 20.396 19.000 0.161 0.000 1.188 512 A HN 1.380 nan 8.150 nan 0.000 0.492 513 V N 3.122 123.010 119.914 -0.042 0.000 2.398 513 V HA 0.336 4.457 4.120 0.002 0.000 0.286 513 V C 0.007 176.055 176.094 -0.076 0.000 1.026 513 V CA -0.632 61.615 62.300 -0.089 0.000 0.868 513 V CB 1.396 33.076 31.823 -0.239 0.000 0.982 513 V HN 0.839 nan 8.190 nan 0.000 0.443 514 K N 6.870 127.253 120.400 -0.027 0.000 2.240 514 K HA 0.749 5.070 4.320 0.002 0.000 0.271 514 K C -0.451 176.168 176.600 0.032 0.000 1.018 514 K CA -0.286 56.005 56.287 0.007 0.000 0.874 514 K CB 1.512 34.030 32.500 0.031 0.000 1.098 514 K HN 0.827 nan 8.250 nan 0.000 0.458 515 M N 1.080 120.701 119.600 0.035 0.000 2.716 515 M HA 0.508 4.989 4.480 0.002 0.000 0.278 515 M C -1.349 175.003 176.300 0.087 0.000 1.281 515 M CA -1.161 54.199 55.300 0.100 0.000 0.814 515 M CB 1.148 33.816 32.600 0.112 0.000 1.719 515 M HN 0.265 nan 8.290 nan 0.000 0.457 516 L N 0.936 122.220 121.223 0.102 0.000 2.400 516 L HA 0.602 4.943 4.340 0.002 0.000 0.264 516 L C 0.016 176.927 176.870 0.068 0.000 1.061 516 L CA -0.956 53.932 54.840 0.080 0.000 0.799 516 L CB 1.142 43.244 42.059 0.072 0.000 1.240 516 L HN 0.697 nan 8.230 nan 0.000 0.461 517 K N -0.472 119.959 120.400 0.052 0.000 2.132 517 K HA 0.215 4.536 4.320 0.002 0.000 0.241 517 K C 0.981 177.602 176.600 0.034 0.000 1.000 517 K CA -0.239 56.071 56.287 0.038 0.000 0.911 517 K CB 1.479 33.994 32.500 0.025 0.000 1.093 517 K HN 0.690 nan 8.250 nan 0.000 0.460 518 S N -0.248 115.468 115.700 0.027 0.000 2.469 518 S HA -0.147 4.324 4.470 0.002 0.000 0.238 518 S C 0.830 175.440 174.600 0.017 0.000 0.998 518 S CA 1.630 59.843 58.200 0.022 0.000 0.957 518 S CB -0.477 62.734 63.200 0.018 0.000 0.764 518 S HN 0.731 nan 8.310 nan 0.000 0.514 519 D N 1.303 121.711 120.400 0.014 0.000 2.368 519 D HA 0.512 5.154 4.640 0.002 0.000 0.218 519 D C 0.568 176.876 176.300 0.013 0.000 1.112 519 D CA 0.031 54.036 54.000 0.009 0.000 0.834 519 D CB -0.024 40.776 40.800 0.001 0.000 0.953 519 D HN 0.518 nan 8.370 nan 0.000 0.505 520 A N 0.706 123.541 122.820 0.024 0.000 2.466 520 A HA 0.462 4.783 4.320 0.002 0.000 0.238 520 A C 0.904 178.510 177.584 0.038 0.000 1.074 520 A CA 0.198 52.257 52.037 0.038 0.000 0.774 520 A CB 0.089 19.118 19.000 0.049 0.000 1.015 520 A HN 0.375 nan 8.150 nan 0.000 0.498 521 T N -1.281 113.305 114.554 0.053 0.000 2.919 521 T HA 0.445 4.796 4.350 0.002 0.000 0.282 521 T C 0.754 175.490 174.700 0.060 0.000 1.020 521 T CA 0.070 62.201 62.100 0.052 0.000 0.994 521 T CB 0.856 69.759 68.868 0.059 0.000 1.180 521 T HN 0.639 nan 8.240 nan 0.000 0.566 522 E N 0.108 120.341 120.200 0.055 0.000 2.058 522 E HA -0.169 4.182 4.350 0.002 0.000 0.194 522 E C 1.970 178.612 176.600 0.070 0.000 0.997 522 E CA 1.272 57.707 56.400 0.057 0.000 0.801 522 E CB -0.158 29.574 29.700 0.055 0.000 0.746 522 E HN 0.605 nan 8.360 nan 0.000 0.450 523 K N 1.270 121.718 120.400 0.081 0.000 2.032 523 K HA -0.193 4.128 4.320 0.002 0.000 0.209 523 K C 1.435 178.092 176.600 0.096 0.000 1.048 523 K CA 1.970 58.310 56.287 0.089 0.000 0.927 523 K CB -0.163 32.406 32.500 0.116 0.000 0.712 523 K HN 0.009 nan 8.250 nan 0.000 0.441 524 D N -0.143 120.338 120.400 0.135 0.000 2.190 524 D HA -0.175 4.467 4.640 0.002 0.000 0.200 524 D C 1.598 177.951 176.300 0.087 0.000 0.992 524 D CA 1.038 55.128 54.000 0.150 0.000 0.854 524 D CB -0.113 40.781 40.800 0.156 0.000 0.936 524 D HN 0.147 nan 8.370 nan 0.000 0.462 525 L N 0.490 121.754 121.223 0.068 0.000 2.072 525 L HA -0.067 4.274 4.340 0.002 0.000 0.205 525 L C 2.078 178.977 176.870 0.048 0.000 1.079 525 L CA 1.576 56.444 54.840 0.047 0.000 0.752 525 L CB -0.825 41.252 42.059 0.030 0.000 0.906 525 L HN 0.078 nan 8.230 nan 0.000 0.436 526 S N -1.399 114.337 115.700 0.060 0.000 2.382 526 S HA -0.175 4.296 4.470 0.002 0.000 0.228 526 S C 1.650 176.264 174.600 0.023 0.000 1.027 526 S CA 1.207 59.446 58.200 0.064 0.000 0.991 526 S CB -0.794 62.444 63.200 0.064 0.000 0.823 526 S HN 0.489 nan 8.310 nan 0.000 0.469 527 D N 1.627 122.026 120.400 -0.001 0.000 2.084 527 D HA 0.000 4.641 4.640 0.002 0.000 0.194 527 D C 1.844 178.125 176.300 -0.031 0.000 0.990 527 D CA 0.917 54.886 54.000 -0.050 0.000 0.826 527 D CB -0.546 40.191 40.800 -0.105 0.000 0.971 527 D HN 0.313 nan 8.370 nan 0.000 0.453 528 L N 0.462 121.685 121.223 0.000 0.000 2.127 528 L HA -0.079 4.262 4.340 0.002 0.000 0.211 528 L C 1.841 178.711 176.870 0.001 0.000 1.089 528 L CA 1.411 56.257 54.840 0.010 0.000 0.757 528 L CB -0.260 41.819 42.059 0.035 0.000 0.899 528 L HN 0.088 nan 8.230 nan 0.000 0.434 529 I N -1.962 118.614 120.570 0.010 0.000 2.406 529 I HA -0.188 3.983 4.170 0.002 0.000 0.249 529 I C 2.550 178.663 176.117 -0.005 0.000 1.122 529 I CA 1.089 62.398 61.300 0.015 0.000 1.431 529 I CB -0.381 37.659 38.000 0.065 0.000 1.087 529 I HN 0.241 nan 8.210 nan 0.000 0.424 530 S N 0.574 116.267 115.700 -0.012 0.000 2.383 530 S HA -0.246 4.225 4.470 0.002 0.000 0.227 530 S C 2.034 176.598 174.600 -0.059 0.000 1.026 530 S CA 1.680 59.858 58.200 -0.036 0.000 0.981 530 S CB -0.197 62.975 63.200 -0.048 0.000 0.818 530 S HN 0.484 nan 8.310 nan 0.000 0.472 531 E N 0.030 120.197 120.200 -0.054 0.000 2.150 531 E HA -0.156 4.195 4.350 0.002 0.000 0.193 531 E C 2.078 178.615 176.600 -0.106 0.000 0.985 531 E CA 1.049 57.417 56.400 -0.053 0.000 0.814 531 E CB -0.213 29.474 29.700 -0.022 0.000 0.752 531 E HN 0.637 nan 8.360 nan 0.000 0.466 532 M N 0.375 119.911 119.600 -0.107 0.000 2.064 532 M HA -0.145 4.336 4.480 0.002 0.000 0.260 532 M C 1.844 178.006 176.300 -0.230 0.000 1.073 532 M CA 1.468 56.667 55.300 -0.169 0.000 1.124 532 M CB 0.085 32.612 32.600 -0.121 0.000 1.326 532 M HN -0.024 nan 8.290 nan 0.000 0.410 533 E N 0.245 120.351 120.200 -0.156 0.000 2.153 533 E HA -0.223 4.128 4.350 0.002 0.000 0.194 533 E C 1.800 178.308 176.600 -0.154 0.000 0.988 533 E CA 1.351 57.662 56.400 -0.148 0.000 0.811 533 E CB -0.524 29.130 29.700 -0.075 0.000 0.746 533 E HN 0.509 nan 8.360 nan 0.000 0.466 534 M N -0.122 119.393 119.600 -0.142 0.000 2.175 534 M HA -0.028 4.453 4.480 0.002 0.000 0.264 534 M C 1.956 178.127 176.300 -0.215 0.000 1.063 534 M CA 1.379 56.598 55.300 -0.135 0.000 1.119 534 M CB -0.162 32.381 32.600 -0.095 0.000 1.377 534 M HN -0.022 nan 8.290 nan 0.000 0.415 535 M N -0.786 118.632 119.600 -0.303 0.000 2.557 535 M HA -0.129 4.352 4.480 0.002 0.000 0.259 535 M C 1.581 177.676 176.300 -0.341 0.000 1.086 535 M CA 1.036 56.101 55.300 -0.392 0.000 1.096 535 M CB -0.255 32.093 32.600 -0.421 0.000 1.424 535 M HN 0.236 nan 8.290 nan 0.000 0.488 536 K N 0.161 120.354 120.400 -0.345 0.000 2.116 536 K HA 0.042 4.363 4.320 0.002 0.000 0.203 536 K C 1.853 178.415 176.600 -0.063 0.000 1.052 536 K CA 1.048 57.161 56.287 -0.290 0.000 0.952 536 K CB 0.048 32.352 32.500 -0.327 0.000 0.729 536 K HN 0.333 nan 8.250 nan 0.000 0.446 537 M N 0.622 120.181 119.600 -0.069 0.000 2.098 537 M HA -0.075 4.406 4.480 0.002 0.000 0.262 537 M C 2.169 178.471 176.300 0.003 0.000 1.072 537 M CA 1.514 56.808 55.300 -0.010 0.000 1.133 537 M CB -0.413 32.184 32.600 -0.005 0.000 1.344 537 M HN 0.031 nan 8.290 nan 0.000 0.414 538 I N 0.401 120.947 120.570 -0.041 0.000 2.300 538 I HA -0.223 3.948 4.170 0.002 0.000 0.252 538 I C 1.447 177.633 176.117 0.116 0.000 1.119 538 I CA 1.176 62.459 61.300 -0.027 0.000 1.384 538 I CB -1.145 36.797 38.000 -0.095 0.000 1.062 538 I HN 0.585 nan 8.210 nan 0.000 0.426 539 G N 1.292 110.160 108.800 0.113 0.000 2.568 539 G HA2 -0.240 3.721 3.960 0.002 0.000 0.222 539 G HA3 -0.240 3.721 3.960 0.002 0.000 0.222 539 G C -0.383 174.631 174.900 0.191 0.000 1.321 539 G CA 0.016 45.239 45.100 0.205 0.000 0.893 539 G HN 0.492 nan 8.290 nan 0.000 0.569 540 K N -0.334 120.165 120.400 0.166 0.000 2.316 540 K HA 0.782 5.103 4.320 0.002 0.000 0.251 540 K C -0.791 175.746 176.600 -0.105 0.000 0.934 540 K CA -1.066 55.253 56.287 0.053 0.000 0.802 540 K CB 2.493 35.023 32.500 0.049 0.000 1.171 540 K HN 0.961 nan 8.250 nan 0.000 0.426 541 H N 2.171 121.081 119.070 -0.268 0.000 3.046 541 H HA 0.114 4.672 4.556 0.002 0.000 0.363 541 H C -0.223 174.980 175.328 -0.207 0.000 1.203 541 H CA -0.672 55.123 56.048 -0.422 0.000 1.169 541 H CB 2.132 31.400 29.762 -0.822 0.000 1.851 541 H HN 0.849 nan 8.280 nan 0.000 0.546 542 K N 1.820 121.840 120.400 -0.634 0.000 2.442 542 K HA -0.086 4.235 4.320 0.002 0.000 0.198 542 K C -0.096 176.457 176.600 -0.079 0.000 1.044 542 K CA 1.450 57.549 56.287 -0.314 0.000 0.948 542 K CB 0.076 32.367 32.500 -0.349 0.000 0.762 542 K HN 0.261 nan 8.250 nan 0.000 0.472 543 N N 1.027 119.850 118.700 0.205 0.000 2.401 543 N HA 0.274 5.015 4.740 0.002 0.000 0.264 543 N C -0.990 174.617 175.510 0.161 0.000 1.238 543 N CA -0.389 52.776 53.050 0.191 0.000 0.889 543 N CB 0.667 39.275 38.487 0.201 0.000 1.196 543 N HN 0.324 nan 8.380 nan 0.000 0.511 544 I N -3.859 116.800 120.570 0.147 0.000 2.841 544 I HA 0.458 4.629 4.170 0.002 0.000 0.298 544 I C -1.001 175.176 176.117 0.099 0.000 1.304 544 I CA -1.129 60.268 61.300 0.163 0.000 1.019 544 I CB 1.594 39.714 38.000 0.200 0.000 1.282 544 I HN -0.296 nan 8.210 nan 0.000 0.432 545 I N 4.642 125.286 120.570 0.124 0.000 2.576 545 I HA 0.085 4.256 4.170 0.002 0.000 0.288 545 I C 0.126 176.247 176.117 0.006 0.000 1.126 545 I CA 0.435 61.776 61.300 0.069 0.000 1.362 545 I CB -1.108 36.954 38.000 0.102 0.000 1.419 545 I HN 0.584 nan 8.210 nan 0.000 0.533 546 N N 5.913 124.619 118.700 0.011 0.000 2.530 546 N HA 0.147 4.888 4.740 0.002 0.000 0.273 546 N C -0.215 175.309 175.510 0.023 0.000 1.173 546 N CA -0.613 52.440 53.050 0.005 0.000 0.967 546 N CB 1.594 40.106 38.487 0.042 0.000 1.109 546 N HN 0.387 nan 8.380 nan 0.000 0.453 547 L N 2.125 123.344 121.223 -0.007 0.000 2.360 547 L HA 0.136 4.478 4.340 0.002 0.000 0.276 547 L C 0.750 177.775 176.870 0.258 0.000 1.121 547 L CA 0.307 55.144 54.840 -0.005 0.000 0.845 547 L CB 0.275 42.149 42.059 -0.309 0.000 1.143 547 L HN 0.553 nan 8.230 nan 0.000 0.452 548 L N 4.655 126.016 121.223 0.230 0.000 2.515 548 L HA 0.521 4.862 4.340 0.002 0.000 0.223 548 L C 0.941 178.016 176.870 0.342 0.000 1.079 548 L CA 0.403 55.403 54.840 0.267 0.000 0.857 548 L CB -0.106 42.039 42.059 0.143 0.000 1.050 548 L HN 0.866 nan 8.230 nan 0.000 0.476 549 G N -0.621 108.382 108.800 0.338 0.000 2.320 549 G HA2 0.556 4.517 3.960 0.002 0.000 0.297 549 G HA3 0.556 4.517 3.960 0.002 0.000 0.297 549 G C -2.164 172.856 174.900 0.200 0.000 1.344 549 G CA -0.008 45.298 45.100 0.344 0.000 0.851 549 G HN 0.128 nan 8.290 nan 0.000 0.567 550 A N -1.772 121.159 122.820 0.185 0.000 2.610 550 A HA 0.712 5.033 4.320 0.002 0.000 0.291 550 A C -1.117 176.537 177.584 0.116 0.000 1.086 550 A CA -0.136 51.981 52.037 0.132 0.000 0.677 550 A CB 1.202 20.250 19.000 0.080 0.000 1.278 550 A HN 1.831 nan 8.150 nan 0.000 0.414 551 C N 1.678 121.039 119.300 0.103 0.000 2.335 551 C HA 0.579 5.040 4.460 0.002 0.000 0.318 551 C C 1.623 176.592 174.990 -0.034 0.000 1.150 551 C CA 0.272 59.308 59.018 0.030 0.000 1.466 551 C CB -0.369 27.373 27.740 0.004 0.000 2.024 551 C HN 1.005 nan 8.230 nan 0.000 0.429 552 T N -1.066 113.475 114.554 -0.022 0.000 3.046 552 T HA 0.061 4.412 4.350 0.002 0.000 0.242 552 T C 0.603 175.265 174.700 -0.064 0.000 1.018 552 T CA 0.337 62.411 62.100 -0.043 0.000 1.131 552 T CB 0.023 68.882 68.868 -0.015 0.000 0.904 552 T HN 0.513 nan 8.240 nan 0.000 0.459 553 Q N 2.486 122.258 119.800 -0.046 0.000 2.327 553 Q HA 0.203 4.544 4.340 0.002 0.000 0.254 553 Q C -0.372 175.588 176.000 -0.066 0.000 0.952 553 Q CA 0.256 56.030 55.803 -0.047 0.000 0.884 553 Q CB 0.101 28.824 28.738 -0.025 0.000 1.224 553 Q HN 0.508 nan 8.270 nan 0.000 0.422 554 D N 1.359 121.721 120.400 -0.063 0.000 3.142 554 D HA -0.151 4.490 4.640 0.002 0.000 0.221 554 D C 0.425 176.670 176.300 -0.091 0.000 1.193 554 D CA 1.537 55.498 54.000 -0.065 0.000 0.900 554 D CB -1.013 39.759 40.800 -0.047 0.000 0.886 554 D HN 0.842 nan 8.370 nan 0.000 0.399 555 G N 0.679 109.413 108.800 -0.109 0.000 2.359 555 G HA2 0.195 4.156 3.960 0.002 0.000 0.303 555 G HA3 0.195 4.156 3.960 0.002 0.000 0.303 555 G C -2.884 171.898 174.900 -0.196 0.000 1.293 555 G CA -0.650 44.360 45.100 -0.150 0.000 0.964 555 G HN 0.240 nan 8.290 nan 0.000 0.531 556 P HA 0.440 nan 4.420 nan 0.000 0.271 556 P C -0.368 176.712 177.300 -0.367 0.000 1.218 556 P CA -0.368 62.575 63.100 -0.263 0.000 0.780 556 P CB 1.309 32.884 31.700 -0.210 0.000 0.901 557 L N 4.127 125.272 121.223 -0.129 0.000 2.361 557 L HA 0.175 4.516 4.340 0.002 0.000 0.278 557 L C -0.811 176.173 176.870 0.190 0.000 1.113 557 L CA -0.177 54.642 54.840 -0.034 0.000 0.849 557 L CB -0.929 41.133 42.059 0.005 0.000 1.155 557 L HN 0.277 nan 8.230 nan 0.000 0.452 558 Y N 4.860 125.161 120.300 0.001 0.000 2.326 558 Y HA 0.451 5.002 4.550 0.002 0.000 0.331 558 Y C -0.360 175.545 175.900 0.009 0.000 0.962 558 Y CA -1.489 56.616 58.100 0.008 0.000 1.167 558 Y CB 1.872 40.339 38.460 0.012 0.000 1.148 558 Y HN 0.190 nan 8.280 nan 0.000 0.463 559 V N 6.204 126.206 119.914 0.146 0.000 2.333 559 V HA 0.268 4.389 4.120 0.002 0.000 0.274 559 V C 0.054 176.180 176.094 0.052 0.000 1.028 559 V CA -0.518 61.823 62.300 0.069 0.000 0.851 559 V CB 0.840 32.680 31.823 0.028 0.000 1.000 559 V HN 0.586 nan 8.190 nan 0.000 0.456 560 I N 6.646 127.256 120.570 0.065 0.000 2.312 560 I HA 0.503 4.674 4.170 0.002 0.000 0.291 560 I C 0.111 176.265 176.117 0.062 0.000 1.031 560 I CA -0.282 61.056 61.300 0.062 0.000 1.293 560 I CB 1.264 39.316 38.000 0.086 0.000 1.403 560 I HN 0.548 nan 8.210 nan 0.000 0.484 561 V N 1.810 121.758 119.914 0.056 0.000 3.155 561 V HA 0.552 4.673 4.120 0.002 0.000 0.313 561 V C -0.149 175.994 176.094 0.082 0.000 1.162 561 V CA -1.045 61.290 62.300 0.059 0.000 1.048 561 V CB 1.604 33.452 31.823 0.042 0.000 1.092 561 V HN 0.652 nan 8.190 nan 0.000 0.447 562 E N 0.425 120.672 120.200 0.078 0.000 2.436 562 E HA 0.136 4.488 4.350 0.002 0.000 0.262 562 E C -1.472 175.207 176.600 0.132 0.000 1.063 562 E CA 0.140 56.595 56.400 0.093 0.000 0.944 562 E CB 0.516 30.251 29.700 0.058 0.000 0.950 562 E HN 0.702 nan 8.360 nan 0.000 0.444 563 Y N 1.091 121.398 120.300 0.012 0.000 2.341 563 Y HA 0.419 4.970 4.550 0.002 0.000 0.340 563 Y C -0.767 175.138 175.900 0.007 0.000 0.997 563 Y CA -1.098 57.007 58.100 0.009 0.000 1.149 563 Y CB 0.871 39.334 38.460 0.005 0.000 1.171 563 Y HN 0.436 nan 8.280 nan 0.000 0.494 564 A N 4.400 126.887 122.820 -0.555 0.000 2.341 564 A HA 0.375 4.696 4.320 0.002 0.000 0.326 564 A C 0.814 177.899 177.584 -0.833 0.000 1.402 564 A CA -0.006 51.718 52.037 -0.521 0.000 0.957 564 A CB -0.235 18.615 19.000 -0.251 0.000 1.151 564 A HN 0.973 nan 8.150 nan 0.000 0.533 565 S N 2.024 117.234 115.700 -0.817 0.000 2.555 565 S HA -0.033 4.438 4.470 0.002 0.000 0.230 565 S C 0.804 175.298 174.600 -0.177 0.000 0.978 565 S CA 0.916 58.799 58.200 -0.528 0.000 0.934 565 S CB -0.228 62.867 63.200 -0.176 0.000 0.766 565 S HN 0.659 nan 8.310 nan 0.000 0.533 566 K N 1.372 121.686 120.400 -0.145 0.000 2.537 566 K HA 0.391 4.712 4.320 0.002 0.000 0.206 566 K C 1.003 177.619 176.600 0.026 0.000 1.041 566 K CA 0.103 56.391 56.287 0.002 0.000 1.090 566 K CB 0.519 33.063 32.500 0.074 0.000 0.833 566 K HN 0.437 nan 8.250 nan 0.000 0.493 567 G N 2.772 111.551 108.800 -0.035 0.000 2.692 567 G HA2 -0.343 3.618 3.960 0.002 0.000 0.248 567 G HA3 -0.343 3.618 3.960 0.002 0.000 0.248 567 G C -0.342 174.548 174.900 -0.017 0.000 1.340 567 G CA -0.082 45.015 45.100 -0.004 0.000 0.896 567 G HN 0.565 nan 8.290 nan 0.000 0.570 568 N N -0.934 117.770 118.700 0.008 0.000 2.408 568 N HA 0.483 5.224 4.740 0.002 0.000 0.260 568 N C 1.286 176.809 175.510 0.021 0.000 1.242 568 N CA -0.100 52.946 53.050 -0.007 0.000 0.959 568 N CB 0.787 39.273 38.487 -0.002 0.000 1.201 568 N HN 0.783 nan 8.380 nan 0.000 0.511 569 L N 0.108 121.323 121.223 -0.014 0.000 2.083 569 L HA -0.001 4.340 4.340 0.002 0.000 0.209 569 L C 2.519 179.442 176.870 0.089 0.000 1.083 569 L CA 1.601 56.448 54.840 0.012 0.000 0.752 569 L CB -0.841 41.195 42.059 -0.038 0.000 0.899 569 L HN 0.804 nan 8.230 nan 0.000 0.433 570 R N -0.358 120.180 120.500 0.063 0.000 2.082 570 R HA -0.205 4.136 4.340 0.002 0.000 0.234 570 R C 2.128 178.476 176.300 0.080 0.000 1.136 570 R CA 2.138 58.284 56.100 0.076 0.000 0.935 570 R CB -0.284 30.058 30.300 0.071 0.000 0.842 570 R HN 0.496 nan 8.270 nan 0.000 0.430 571 E N -0.620 119.627 120.200 0.077 0.000 2.031 571 E HA -0.262 4.089 4.350 0.002 0.000 0.193 571 E C 1.881 178.530 176.600 0.082 0.000 0.994 571 E CA 1.593 58.033 56.400 0.067 0.000 0.800 571 E CB -0.412 29.324 29.700 0.060 0.000 0.752 571 E HN 0.414 nan 8.360 nan 0.000 0.447 572 Y N 1.649 121.936 120.300 -0.023 0.000 2.102 572 Y HA -0.291 4.260 4.550 0.002 0.000 0.280 572 Y C 1.956 177.833 175.900 -0.039 0.000 1.178 572 Y CA 1.637 59.718 58.100 -0.032 0.000 1.146 572 Y CB -0.160 38.277 38.460 -0.038 0.000 0.968 572 Y HN -0.033 nan 8.280 nan 0.000 0.504 573 L N -0.347 120.946 121.223 0.118 0.000 2.072 573 L HA -0.226 4.115 4.340 0.002 0.000 0.205 573 L C 2.435 179.259 176.870 -0.076 0.000 1.079 573 L CA 1.569 56.409 54.840 0.001 0.000 0.752 573 L CB -0.618 41.471 42.059 0.050 0.000 0.906 573 L HN 0.279 nan 8.230 nan 0.000 0.436 574 Q N -0.266 119.513 119.800 -0.034 0.000 2.291 574 Q HA -0.110 4.231 4.340 0.002 0.000 0.205 574 Q C 2.287 178.246 176.000 -0.069 0.000 0.970 574 Q CA 1.176 56.955 55.803 -0.039 0.000 0.876 574 Q CB -0.139 28.599 28.738 -0.000 0.000 0.935 574 Q HN 0.529 nan 8.270 nan 0.000 0.455 575 A N 0.948 123.708 122.820 -0.101 0.000 1.970 575 A HA -0.028 4.293 4.320 0.002 0.000 0.216 575 A C 1.080 178.568 177.584 -0.159 0.000 1.170 575 A CA 0.481 52.447 52.037 -0.119 0.000 0.645 575 A CB 0.078 18.999 19.000 -0.132 0.000 0.816 575 A HN 0.114 nan 8.150 nan 0.000 0.447 576 R N -0.449 119.916 120.500 -0.225 0.000 2.549 576 R HA 0.451 4.792 4.340 0.002 0.000 0.259 576 R C -0.326 175.862 176.300 -0.188 0.000 1.095 576 R CA -0.561 55.404 56.100 -0.224 0.000 1.148 576 R CB 0.591 30.704 30.300 -0.312 0.000 1.181 576 R HN 0.389 nan 8.270 nan 0.000 0.571 577 E N 1.345 121.435 120.200 -0.183 0.000 2.249 577 E HA 0.210 4.561 4.350 0.002 0.000 0.280 577 E C -2.258 174.170 176.600 -0.286 0.000 1.016 577 E CA -2.160 54.107 56.400 -0.222 0.000 0.830 577 E CB 1.139 30.754 29.700 -0.141 0.000 1.081 577 E HN 0.188 nan 8.360 nan 0.000 0.395 578 P HA -0.034 nan 4.420 nan 0.000 0.269 578 P C -2.290 174.849 177.300 -0.269 0.000 1.217 578 P CA -0.753 62.071 63.100 -0.461 0.000 0.783 578 P CB 0.271 31.481 31.700 -0.817 0.000 0.898 579 P HA -0.066 nan 4.420 nan 0.000 0.218 579 P C 0.643 178.006 177.300 0.105 0.000 1.149 579 P CA 1.119 64.231 63.100 0.021 0.000 0.817 579 P CB -0.278 31.449 31.700 0.045 0.000 0.785 580 G N 0.316 109.230 108.800 0.190 0.000 2.349 580 G HA2 -0.073 3.888 3.960 0.002 0.000 0.232 580 G HA3 -0.073 3.888 3.960 0.002 0.000 0.232 580 G C 0.858 175.935 174.900 0.294 0.000 1.240 580 G CA -0.207 45.070 45.100 0.296 0.000 0.870 580 G HN 0.208 nan 8.290 nan 0.000 0.528 581 L N 1.238 122.556 121.223 0.158 0.000 2.141 581 L HA -0.052 4.289 4.340 0.002 0.000 0.209 581 L C 2.794 179.714 176.870 0.083 0.000 1.094 581 L CA 2.353 57.252 54.840 0.099 0.000 0.763 581 L CB -0.404 41.692 42.059 0.060 0.000 0.908 581 L HN 0.775 nan 8.230 nan 0.000 0.437 582 E N -0.697 119.546 120.200 0.072 0.000 2.219 582 E HA -0.323 4.028 4.350 0.002 0.000 0.198 582 E C 1.849 178.423 176.600 -0.045 0.000 0.998 582 E CA 1.802 58.223 56.400 0.034 0.000 0.818 582 E CB -1.248 28.350 29.700 -0.170 0.000 0.741 582 E HN 0.669 nan 8.360 nan 0.000 0.477 583 Y N 2.382 122.701 120.300 0.032 0.000 2.680 583 Y HA -0.071 4.480 4.550 0.002 0.000 0.303 583 Y C 2.643 178.441 175.900 -0.170 0.000 1.166 583 Y CA 1.120 59.225 58.100 0.008 0.000 1.344 583 Y CB -0.177 38.321 38.460 0.063 0.000 1.002 583 Y HN 0.202 nan 8.280 nan 0.000 0.537 584 S N -2.215 113.312 115.700 -0.289 0.000 2.496 584 S HA -0.131 4.340 4.470 0.002 0.000 0.224 584 S C 1.441 175.755 174.600 -0.477 0.000 0.996 584 S CA 0.364 58.044 58.200 -0.866 0.000 0.927 584 S CB -0.637 62.132 63.200 -0.719 0.000 0.774 584 S HN 0.441 nan 8.310 nan 0.000 0.524 585 Y N 2.589 122.765 120.300 -0.205 0.000 2.373 585 Y HA 0.196 4.747 4.550 0.002 0.000 0.293 585 Y C 1.173 177.027 175.900 -0.077 0.000 1.129 585 Y CA 0.014 58.040 58.100 -0.123 0.000 1.226 585 Y CB -0.452 37.941 38.460 -0.112 0.000 1.000 585 Y HN 0.252 nan 8.280 nan 0.000 0.549 586 N N 1.328 120.074 118.700 0.077 0.000 2.454 586 N HA -0.045 4.696 4.740 0.002 0.000 0.254 586 N C -1.667 173.889 175.510 0.077 0.000 1.228 586 N CA -0.531 52.568 53.050 0.081 0.000 0.900 586 N CB 0.508 39.063 38.487 0.113 0.000 1.089 586 N HN 0.036 nan 8.380 nan 0.000 0.449 587 P HA -0.122 nan 4.420 nan 0.000 0.215 587 P C 0.114 177.460 177.300 0.076 0.000 1.157 587 P CA 1.402 64.538 63.100 0.060 0.000 0.874 587 P CB 0.110 31.838 31.700 0.047 0.000 0.790 588 S N -0.483 115.268 115.700 0.086 0.000 2.473 588 S HA 0.287 4.758 4.470 0.002 0.000 0.312 588 S C -0.454 174.234 174.600 0.147 0.000 1.087 588 S CA -0.486 57.767 58.200 0.088 0.000 1.077 588 S CB -0.615 62.621 63.200 0.061 0.000 1.065 588 S HN 0.135 nan 8.310 nan 0.000 0.510 589 H N 2.172 121.254 119.070 0.020 0.000 2.538 589 H HA 0.619 5.176 4.556 0.002 0.000 0.353 589 H C -1.085 174.244 175.328 0.002 0.000 1.109 589 H CA -0.756 55.303 56.048 0.019 0.000 1.192 589 H CB 1.471 31.242 29.762 0.015 0.000 1.555 589 H HN 0.577 nan 8.280 nan 0.000 0.518 590 N N 6.086 124.472 118.700 -0.523 0.000 2.762 590 N HA 0.213 4.954 4.740 0.002 0.000 0.252 590 N C -2.163 173.033 175.510 -0.523 0.000 1.269 590 N CA -2.101 50.712 53.050 -0.394 0.000 0.799 590 N CB 1.409 39.780 38.487 -0.193 0.000 1.173 590 N HN 0.418 nan 8.380 nan 0.000 0.516 591 P HA -0.159 nan 4.420 nan 0.000 0.218 591 P C 0.506 177.715 177.300 -0.151 0.000 1.148 591 P CA 1.272 64.184 63.100 -0.314 0.000 0.822 591 P CB 0.612 32.240 31.700 -0.120 0.000 0.784 592 E N -0.246 119.874 120.200 -0.132 0.000 2.204 592 E HA -0.141 4.210 4.350 0.002 0.000 0.194 592 E C 0.808 177.359 176.600 -0.081 0.000 0.989 592 E CA 0.708 57.060 56.400 -0.081 0.000 0.824 592 E CB -0.066 29.595 29.700 -0.065 0.000 0.756 592 E HN 0.210 nan 8.360 nan 0.000 0.477 593 E N 1.097 121.229 120.200 -0.113 0.000 3.659 593 E HA 0.083 4.434 4.350 0.002 0.000 0.217 593 E C -1.269 175.256 176.600 -0.126 0.000 1.141 593 E CA -0.166 56.170 56.400 -0.106 0.000 1.340 593 E CB 0.276 29.914 29.700 -0.104 0.000 1.295 593 E HN -0.037 nan 8.360 nan 0.000 0.434 594 Q N 2.535 122.272 119.800 -0.106 0.000 2.292 594 Q HA 0.347 4.688 4.340 0.002 0.000 0.270 594 Q C -0.874 175.089 176.000 -0.062 0.000 1.024 594 Q CA -0.793 54.954 55.803 -0.094 0.000 0.768 594 Q CB 1.094 29.791 28.738 -0.067 0.000 1.250 594 Q HN 0.348 nan 8.270 nan 0.000 0.447 595 L N 2.484 123.661 121.223 -0.076 0.000 2.506 595 L HA 0.146 4.487 4.340 0.002 0.000 0.281 595 L C 0.383 177.246 176.870 -0.011 0.000 1.228 595 L CA 0.393 55.208 54.840 -0.041 0.000 0.850 595 L CB 0.580 42.606 42.059 -0.055 0.000 1.110 595 L HN 0.776 nan 8.230 nan 0.000 0.496 596 S N -0.174 115.534 115.700 0.014 0.000 2.671 596 S HA 0.369 4.840 4.470 0.002 0.000 0.299 596 S C 0.691 175.323 174.600 0.054 0.000 1.116 596 S CA -0.576 57.643 58.200 0.033 0.000 0.912 596 S CB 1.704 64.922 63.200 0.030 0.000 1.130 596 S HN 0.510 nan 8.310 nan 0.000 0.501 597 S N 1.028 116.769 115.700 0.068 0.000 2.365 597 S HA -0.194 4.277 4.470 0.002 0.000 0.225 597 S C 1.792 176.454 174.600 0.103 0.000 1.039 597 S CA 1.843 60.105 58.200 0.102 0.000 1.033 597 S CB -0.644 62.604 63.200 0.079 0.000 0.887 597 S HN 0.830 nan 8.310 nan 0.000 0.447 598 K N 1.250 121.690 120.400 0.066 0.000 2.063 598 K HA -0.201 4.120 4.320 0.002 0.000 0.208 598 K C 1.508 178.141 176.600 0.055 0.000 1.048 598 K CA 1.828 58.147 56.287 0.054 0.000 0.928 598 K CB -0.243 32.275 32.500 0.031 0.000 0.713 598 K HN 0.232 nan 8.250 nan 0.000 0.442 599 D N 0.931 121.360 120.400 0.049 0.000 2.092 599 D HA -0.185 4.456 4.640 0.002 0.000 0.193 599 D C 2.102 178.422 176.300 0.034 0.000 0.994 599 D CA 1.448 55.476 54.000 0.046 0.000 0.828 599 D CB -0.177 40.653 40.800 0.050 0.000 0.963 599 D HN 0.276 nan 8.370 nan 0.000 0.450 600 L N 0.660 121.895 121.223 0.021 0.000 1.994 600 L HA -0.162 4.179 4.340 0.002 0.000 0.208 600 L C 2.740 179.575 176.870 -0.058 0.000 1.071 600 L CA 0.740 55.528 54.840 -0.086 0.000 0.745 600 L CB -0.686 41.309 42.059 -0.106 0.000 0.892 600 L HN -0.077 nan 8.230 nan 0.000 0.431 601 V N -0.717 119.273 119.914 0.126 0.000 2.332 601 V HA -0.330 3.791 4.120 0.002 0.000 0.248 601 V C 2.767 178.956 176.094 0.159 0.000 1.055 601 V CA 2.122 64.546 62.300 0.206 0.000 1.038 601 V CB -0.485 31.456 31.823 0.196 0.000 0.651 601 V HN 0.470 nan 8.190 nan 0.000 0.450 602 S N -1.333 114.431 115.700 0.108 0.000 2.370 602 S HA -0.254 4.217 4.470 0.002 0.000 0.226 602 S C 2.090 176.784 174.600 0.157 0.000 1.033 602 S CA 2.068 60.344 58.200 0.126 0.000 1.011 602 S CB -0.555 62.687 63.200 0.069 0.000 0.852 602 S HN 0.682 nan 8.310 nan 0.000 0.457 603 C N 1.480 120.819 119.300 0.065 0.000 2.413 603 C HA -0.019 4.442 4.460 0.002 0.000 0.276 603 C C 3.098 178.123 174.990 0.059 0.000 1.236 603 C CA 0.780 59.809 59.018 0.018 0.000 1.735 603 C CB -1.726 25.976 27.740 -0.063 0.000 2.031 603 C HN 0.743 nan 8.230 nan 0.000 0.474 604 A N -0.888 121.973 122.820 0.068 0.000 1.902 604 A HA -0.232 4.089 4.320 0.002 0.000 0.217 604 A C 1.983 179.766 177.584 0.332 0.000 1.181 604 A CA 1.945 54.079 52.037 0.163 0.000 0.623 604 A CB -0.984 18.119 19.000 0.172 0.000 0.818 604 A HN 0.701 nan 8.150 nan 0.000 0.443 605 Y N 0.573 120.977 120.300 0.174 0.000 2.114 605 Y HA -0.265 4.287 4.550 0.002 0.000 0.284 605 Y C 2.532 178.504 175.900 0.119 0.000 1.143 605 Y CA 2.356 60.545 58.100 0.147 0.000 1.135 605 Y CB -0.543 37.977 38.460 0.099 0.000 0.980 605 Y HN 0.432 nan 8.280 nan 0.000 0.499 606 Q N -0.666 119.178 119.800 0.074 0.000 2.096 606 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 606 Q C 2.309 178.280 176.000 -0.048 0.000 0.982 606 Q CA 2.157 57.946 55.803 -0.024 0.000 0.850 606 Q CB -0.368 28.413 28.738 0.072 0.000 0.901 606 Q HN 0.435 nan 8.270 nan 0.000 0.422 607 V N 0.859 120.797 119.914 0.039 0.000 2.358 607 V HA -0.256 3.865 4.120 0.002 0.000 0.246 607 V C 2.290 178.406 176.094 0.036 0.000 1.047 607 V CA 1.727 64.067 62.300 0.068 0.000 1.035 607 V CB -1.023 30.893 31.823 0.155 0.000 0.658 607 V HN 0.374 nan 8.190 nan 0.000 0.452 608 A N 0.049 122.923 122.820 0.090 0.000 1.877 608 A HA -0.263 4.058 4.320 0.002 0.000 0.216 608 A C 2.428 179.842 177.584 -0.283 0.000 1.186 608 A CA 2.064 53.999 52.037 -0.169 0.000 0.620 608 A CB -0.626 18.264 19.000 -0.184 0.000 0.822 608 A HN 0.442 nan 8.150 nan 0.000 0.443 609 R N -0.676 119.621 120.500 -0.338 0.000 2.127 609 R HA -0.147 4.194 4.340 0.002 0.000 0.238 609 R C 2.203 178.348 176.300 -0.258 0.000 1.134 609 R CA 1.488 57.398 56.100 -0.317 0.000 0.975 609 R CB -0.570 29.488 30.300 -0.405 0.000 0.865 609 R HN 0.520 nan 8.270 nan 0.000 0.447 610 G N 0.273 108.938 108.800 -0.225 0.000 2.394 610 G HA2 -0.206 3.755 3.960 0.002 0.000 0.214 610 G HA3 -0.206 3.755 3.960 0.002 0.000 0.214 610 G C 1.339 176.065 174.900 -0.291 0.000 1.176 610 G CA 0.284 45.237 45.100 -0.245 0.000 0.786 610 G HN 0.138 nan 8.290 nan 0.000 0.533 611 M N 0.671 120.008 119.600 -0.438 0.000 2.229 611 M HA 0.031 4.512 4.480 0.002 0.000 0.264 611 M C 2.193 178.062 176.300 -0.718 0.000 1.063 611 M CA 0.816 55.645 55.300 -0.785 0.000 1.114 611 M CB -0.849 30.727 32.600 -1.706 0.000 1.387 611 M HN 0.471 nan 8.290 nan 0.000 0.420 612 E N -0.598 119.319 120.200 -0.472 0.000 2.110 612 E HA -0.249 4.102 4.350 0.002 0.000 0.193 612 E C 1.980 178.485 176.600 -0.158 0.000 0.988 612 E CA 1.149 57.430 56.400 -0.199 0.000 0.804 612 E CB -0.119 29.516 29.700 -0.109 0.000 0.745 612 E HN 0.472 nan 8.360 nan 0.000 0.458 613 Y N 1.141 121.242 120.300 -0.332 0.000 2.133 613 Y HA -0.163 4.388 4.550 0.002 0.000 0.287 613 Y C 2.002 177.790 175.900 -0.188 0.000 1.134 613 Y CA 1.616 59.540 58.100 -0.293 0.000 1.133 613 Y CB -0.427 37.704 38.460 -0.547 0.000 0.987 613 Y HN 0.004 nan 8.280 nan 0.000 0.502 614 L N -0.173 120.923 121.223 -0.211 0.000 2.043 614 L HA -0.324 4.017 4.340 0.002 0.000 0.212 614 L C 2.746 179.503 176.870 -0.188 0.000 1.075 614 L CA 1.429 56.168 54.840 -0.168 0.000 0.752 614 L CB -1.076 40.987 42.059 0.007 0.000 0.891 614 L HN 0.371 nan 8.230 nan 0.000 0.432 615 A N 0.090 122.784 122.820 -0.211 0.000 1.877 615 A HA -0.237 4.084 4.320 0.002 0.000 0.216 615 A C 2.528 179.858 177.584 -0.423 0.000 1.186 615 A CA 2.068 53.869 52.037 -0.393 0.000 0.620 615 A CB -0.805 18.022 19.000 -0.290 0.000 0.822 615 A HN 0.542 nan 8.150 nan 0.000 0.443 616 S N -0.491 115.022 115.700 -0.312 0.000 2.400 616 S HA -0.128 4.343 4.470 0.002 0.000 0.232 616 S C 1.516 175.957 174.600 -0.264 0.000 1.025 616 S CA 1.416 59.463 58.200 -0.255 0.000 0.993 616 S CB -0.248 62.830 63.200 -0.204 0.000 0.808 616 S HN 0.394 nan 8.310 nan 0.000 0.478 617 K N 1.327 121.522 120.400 -0.342 0.000 2.505 617 K HA 0.183 4.504 4.320 0.002 0.000 0.192 617 K C 0.022 176.476 176.600 -0.243 0.000 1.025 617 K CA 0.087 56.220 56.287 -0.257 0.000 1.086 617 K CB -0.299 31.998 32.500 -0.338 0.000 0.840 617 K HN 0.547 nan 8.250 nan 0.000 0.514 618 K N -0.157 120.094 120.400 -0.247 0.000 3.077 618 K HA -0.209 4.112 4.320 0.002 0.000 0.264 618 K C -0.105 176.457 176.600 -0.062 0.000 1.008 618 K CA 0.556 56.736 56.287 -0.178 0.000 0.740 618 K CB -2.266 29.842 32.500 -0.653 0.000 1.273 618 K HN 0.310 nan 8.250 nan 0.000 0.477 619 C N 0.581 119.925 119.300 0.073 0.000 2.456 619 C HA 0.703 5.164 4.460 0.002 0.000 0.325 619 C C 0.098 175.163 174.990 0.126 0.000 1.217 619 C CA -0.881 58.166 59.018 0.049 0.000 1.687 619 C CB 0.600 28.351 27.740 0.019 0.000 2.270 619 C HN 0.401 nan 8.230 nan 0.000 0.499 620 I N 5.549 126.119 120.570 -0.001 0.000 2.378 620 I HA 0.273 4.444 4.170 0.002 0.000 0.291 620 I C -0.372 175.720 176.117 -0.041 0.000 0.992 620 I CA -0.286 61.012 61.300 -0.004 0.000 1.154 620 I CB 1.160 39.086 38.000 -0.124 0.000 1.315 620 I HN 0.707 nan 8.210 nan 0.000 0.448 621 H N 7.441 126.474 119.070 -0.063 0.000 2.702 621 H HA 0.283 4.840 4.556 0.002 0.000 0.252 621 H C 0.752 175.989 175.328 -0.151 0.000 1.493 621 H CA -0.200 55.747 56.048 -0.168 0.000 1.273 621 H CB 0.391 30.022 29.762 -0.219 0.000 1.537 621 H HN 0.531 nan 8.280 nan 0.000 0.547 622 R N 1.353 121.773 120.500 -0.133 0.000 2.397 622 R HA -0.108 4.233 4.340 0.002 0.000 0.213 622 R C -0.252 176.056 176.300 0.013 0.000 1.102 622 R CA 0.850 56.807 56.100 -0.239 0.000 1.040 622 R CB 0.224 30.121 30.300 -0.672 0.000 0.844 622 R HN 0.351 nan 8.270 nan 0.000 0.478 623 D N 0.311 120.819 120.400 0.180 0.000 2.517 623 D HA 0.081 4.722 4.640 0.002 0.000 0.263 623 D C -1.618 174.649 176.300 -0.055 0.000 1.233 623 D CA -0.521 53.538 54.000 0.099 0.000 0.849 623 D CB 0.411 41.220 40.800 0.015 0.000 1.261 623 D HN -0.124 nan 8.370 nan 0.000 0.516 624 L N 2.353 123.525 121.223 -0.085 0.000 2.255 624 L HA 0.836 5.177 4.340 0.002 0.000 0.289 624 L C -0.826 175.986 176.870 -0.097 0.000 1.046 624 L CA -0.048 54.642 54.840 -0.249 0.000 0.816 624 L CB 0.719 42.740 42.059 -0.062 0.000 1.197 624 L HN 0.343 nan 8.230 nan 0.000 0.427 625 A N 3.747 126.430 122.820 -0.229 0.000 2.602 625 A HA 0.747 5.068 4.320 0.002 0.000 0.290 625 A C 0.627 178.136 177.584 -0.124 0.000 1.114 625 A CA -0.121 51.783 52.037 -0.223 0.000 0.683 625 A CB 0.681 19.186 19.000 -0.824 0.000 1.281 625 A HN 0.930 nan 8.150 nan 0.000 0.416 626 A N 0.091 122.908 122.820 -0.004 0.000 1.978 626 A HA -0.138 4.183 4.320 0.002 0.000 0.220 626 A C 1.954 179.510 177.584 -0.046 0.000 1.170 626 A CA 1.951 53.989 52.037 0.003 0.000 0.636 626 A CB -0.565 18.484 19.000 0.081 0.000 0.810 626 A HN 0.791 nan 8.150 nan 0.000 0.448 627 R N 0.034 120.476 120.500 -0.097 0.000 2.091 627 R HA -0.081 4.260 4.340 0.002 0.000 0.238 627 R C 0.325 176.576 176.300 -0.082 0.000 1.136 627 R CA 1.324 57.370 56.100 -0.090 0.000 0.959 627 R CB -0.392 29.822 30.300 -0.143 0.000 0.856 627 R HN 0.467 nan 8.270 nan 0.000 0.437 628 N N 0.781 119.409 118.700 -0.121 0.000 2.389 628 N HA 0.072 4.813 4.740 0.002 0.000 0.237 628 N C -0.953 174.504 175.510 -0.089 0.000 1.148 628 N CA 0.275 53.267 53.050 -0.097 0.000 0.854 628 N CB 1.017 39.427 38.487 -0.128 0.000 1.115 628 N HN -0.056 nan 8.380 nan 0.000 0.492 629 V N 1.697 121.568 119.914 -0.072 0.000 2.482 629 V HA 0.399 4.520 4.120 0.002 0.000 0.295 629 V C 0.060 176.115 176.094 -0.064 0.000 1.026 629 V CA -0.759 61.503 62.300 -0.064 0.000 0.856 629 V CB 1.990 33.769 31.823 -0.073 0.000 1.001 629 V HN 0.031 nan 8.190 nan 0.000 0.424 630 L N 4.525 125.712 121.223 -0.059 0.000 2.352 630 L HA 0.766 5.107 4.340 0.002 0.000 0.269 630 L C -0.559 176.226 176.870 -0.141 0.000 1.034 630 L CA -1.029 53.759 54.840 -0.086 0.000 0.806 630 L CB 1.888 43.907 42.059 -0.066 0.000 1.244 630 L HN 0.330 nan 8.230 nan 0.000 0.447 631 V N -0.360 119.440 119.914 -0.191 0.000 2.444 631 V HA 0.340 4.461 4.120 0.002 0.000 0.294 631 V C 0.379 176.351 176.094 -0.202 0.000 1.022 631 V CA -0.714 61.425 62.300 -0.267 0.000 0.850 631 V CB 1.493 32.999 31.823 -0.529 0.000 0.992 631 V HN 0.940 nan 8.190 nan 0.000 0.426 632 T N 0.488 114.942 114.554 -0.166 0.000 2.754 632 T HA 0.213 4.564 4.350 0.002 0.000 0.286 632 T C 1.012 175.652 174.700 -0.101 0.000 0.997 632 T CA -0.029 61.986 62.100 -0.142 0.000 0.982 632 T CB 1.053 69.862 68.868 -0.098 0.000 1.027 632 T HN 0.610 nan 8.240 nan 0.000 0.529 633 E N 0.083 120.238 120.200 -0.075 0.000 2.267 633 E HA -0.130 4.221 4.350 0.002 0.000 0.197 633 E C 1.066 177.662 176.600 -0.008 0.000 0.998 633 E CA 1.262 57.648 56.400 -0.024 0.000 0.830 633 E CB -0.438 29.263 29.700 0.001 0.000 0.751 633 E HN 0.658 nan 8.360 nan 0.000 0.491 634 D N 0.331 120.718 120.400 -0.022 0.000 2.342 634 D HA 0.022 4.663 4.640 0.002 0.000 0.221 634 D C -0.288 176.000 176.300 -0.020 0.000 1.101 634 D CA 0.033 54.025 54.000 -0.013 0.000 0.837 634 D CB -0.035 40.756 40.800 -0.015 0.000 0.938 634 D HN 0.172 nan 8.370 nan 0.000 0.508 635 N N 0.433 119.110 118.700 -0.039 0.000 2.735 635 N HA -0.146 4.595 4.740 0.002 0.000 0.248 635 N C -0.508 174.944 175.510 -0.097 0.000 1.083 635 N CA 0.293 53.296 53.050 -0.078 0.000 0.703 635 N CB -1.510 36.977 38.487 -0.000 0.000 1.005 635 N HN 0.120 nan 8.380 nan 0.000 0.550 636 V N 1.263 121.121 119.914 -0.094 0.000 2.481 636 V HA 0.342 4.463 4.120 0.002 0.000 0.286 636 V C 0.925 176.963 176.094 -0.094 0.000 1.042 636 V CA -0.574 61.684 62.300 -0.070 0.000 0.928 636 V CB 1.752 33.546 31.823 -0.049 0.000 0.986 636 V HN 0.109 nan 8.190 nan 0.000 0.462 637 M N 4.779 124.339 119.600 -0.066 0.000 2.185 637 M HA 0.414 4.895 4.480 0.002 0.000 0.357 637 M C -0.276 176.008 176.300 -0.027 0.000 1.260 637 M CA 0.276 55.536 55.300 -0.066 0.000 1.124 637 M CB 0.157 32.733 32.600 -0.040 0.000 1.600 637 M HN 0.537 nan 8.290 nan 0.000 0.467 638 K N 3.924 124.307 120.400 -0.028 0.000 2.613 638 K HA 0.532 4.853 4.320 0.002 0.000 0.248 638 K C -0.902 175.724 176.600 0.043 0.000 0.959 638 K CA -0.477 55.822 56.287 0.020 0.000 0.855 638 K CB 2.082 34.587 32.500 0.010 0.000 1.143 638 K HN 0.615 nan 8.250 nan 0.000 0.437 639 I N 2.869 123.491 120.570 0.086 0.000 2.618 639 I HA 0.138 4.309 4.170 0.002 0.000 0.284 639 I C 0.488 176.758 176.117 0.255 0.000 1.146 639 I CA 0.356 61.711 61.300 0.092 0.000 1.425 639 I CB 0.839 38.889 38.000 0.084 0.000 1.383 639 I HN 0.706 nan 8.210 nan 0.000 0.562 640 A N 4.080 126.994 122.820 0.156 0.000 2.566 640 A HA 0.551 4.872 4.320 0.002 0.000 0.291 640 A C -0.472 177.184 177.584 0.120 0.000 1.278 640 A CA -0.458 51.740 52.037 0.269 0.000 0.711 640 A CB 0.995 20.092 19.000 0.161 0.000 1.332 640 A HN 0.703 nan 8.150 nan 0.000 0.478 641 D N -0.929 119.572 120.400 0.167 0.000 2.718 641 D HA -0.121 4.520 4.640 0.002 0.000 0.242 641 D C -0.799 175.445 176.300 -0.094 0.000 1.123 641 D CA 0.972 55.003 54.000 0.052 0.000 0.690 641 D CB -1.214 39.587 40.800 0.002 0.000 1.059 641 D HN 0.297 nan 8.370 nan 0.000 0.429 642 F N 0.146 120.008 119.950 -0.147 0.000 2.403 642 F HA 0.530 5.058 4.527 0.002 0.000 0.320 642 F C 2.047 177.700 175.800 -0.244 0.000 1.176 642 F CA 1.009 58.823 58.000 -0.309 0.000 1.206 642 F CB 1.106 39.956 39.000 -0.249 0.000 1.235 642 F HN 0.110 nan 8.300 nan 0.000 0.565 643 G N -0.080 108.651 108.800 -0.114 0.000 3.611 643 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 643 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 643 G C 0.406 175.187 174.900 -0.198 0.000 1.023 643 G CA -0.410 44.608 45.100 -0.136 0.000 0.887 643 G HN 0.431 nan 8.290 nan 0.000 0.420 644 L N 2.256 123.317 121.223 -0.269 0.000 2.585 644 L HA 0.709 5.050 4.340 0.002 0.000 0.226 644 L C 1.693 178.351 176.870 -0.354 0.000 1.113 644 L CA 0.714 55.383 54.840 -0.286 0.000 0.876 644 L CB 0.183 42.076 42.059 -0.276 0.000 1.072 644 L HN 0.480 nan 8.230 nan 0.000 0.468 645 A N 0.418 123.028 122.820 -0.350 0.000 2.445 645 A HA 0.540 4.861 4.320 0.002 0.000 0.242 645 A C 0.264 177.659 177.584 -0.315 0.000 1.075 645 A CA -0.042 51.793 52.037 -0.336 0.000 0.777 645 A CB 0.213 19.075 19.000 -0.231 0.000 1.013 645 A HN 0.151 nan 8.150 nan 0.000 0.493 646 R N 0.854 121.128 120.500 -0.377 0.000 2.837 646 R HA 0.404 4.745 4.340 0.002 0.000 0.271 646 R C -1.491 174.687 176.300 -0.204 0.000 0.993 646 R CA -0.860 55.008 56.100 -0.386 0.000 0.931 646 R CB 1.323 31.073 30.300 -0.916 0.000 1.206 646 R HN 0.841 nan 8.270 nan 0.000 0.474 647 D N 0.452 120.795 120.400 -0.095 0.000 2.255 647 D HA 0.264 4.905 4.640 0.002 0.000 0.249 647 D C 0.685 176.977 176.300 -0.012 0.000 1.078 647 D CA -0.208 53.779 54.000 -0.022 0.000 0.896 647 D CB 0.918 41.757 40.800 0.065 0.000 1.194 647 D HN 0.461 nan 8.370 nan 0.000 0.429 648 I N 1.844 122.368 120.570 -0.077 0.000 4.057 648 I HA -0.009 4.162 4.170 0.002 0.000 0.334 648 I C 0.347 176.407 176.117 -0.095 0.000 1.308 648 I CA -0.273 60.982 61.300 -0.075 0.000 1.125 648 I CB 0.058 37.990 38.000 -0.113 0.000 1.034 648 I HN 0.378 nan 8.210 nan 0.000 0.401 649 H N 3.587 122.601 119.070 -0.092 0.000 3.214 649 H HA -0.086 4.471 4.556 0.002 0.000 0.291 649 H C 0.392 175.544 175.328 -0.294 0.000 0.926 649 H CA 1.081 56.942 56.048 -0.312 0.000 1.409 649 H CB 0.033 29.566 29.762 -0.382 0.000 1.406 649 H HN 0.322 nan 8.280 nan 0.000 0.561 650 H N -0.084 119.055 119.070 0.116 0.000 3.132 650 H HA -0.161 4.396 4.556 0.002 0.000 0.237 650 H C 0.082 175.415 175.328 0.007 0.000 1.189 650 H CA 1.041 57.122 56.048 0.055 0.000 1.129 650 H CB -1.709 28.083 29.762 0.049 0.000 1.225 650 H HN 0.505 nan 8.280 nan 0.000 0.323 651 I N -0.218 120.382 120.570 0.049 0.000 2.969 651 I HA 0.182 4.353 4.170 0.002 0.000 0.307 651 I C 0.648 176.736 176.117 -0.047 0.000 1.149 651 I CA -0.720 60.560 61.300 -0.033 0.000 1.008 651 I CB 2.158 40.124 38.000 -0.057 0.000 1.232 651 I HN -0.261 nan 8.210 nan 0.000 0.435 652 D N 1.242 121.576 120.400 -0.110 0.000 2.277 652 D HA 0.071 4.712 4.640 0.002 0.000 0.209 652 D C -0.744 175.620 176.300 0.107 0.000 0.970 652 D CA 1.573 55.579 54.000 0.011 0.000 0.874 652 D CB 0.483 41.340 40.800 0.095 0.000 0.982 652 D HN 0.490 nan 8.370 nan 0.000 0.504 653 Y N -2.667 117.655 120.300 0.037 0.000 2.641 653 Y HA 0.445 4.996 4.550 0.001 0.000 0.333 653 Y C -1.669 174.293 175.900 0.104 0.000 1.174 653 Y CA -1.758 56.378 58.100 0.059 0.000 1.057 653 Y CB 0.502 38.988 38.460 0.043 0.000 1.322 653 Y HN -0.206 nan 8.280 nan 0.000 0.457 654 Y N 2.561 122.998 120.300 0.228 0.000 2.330 654 Y HA 0.566 5.117 4.550 0.002 0.000 0.336 654 Y C -0.422 175.664 175.900 0.310 0.000 1.036 654 Y CA -0.928 57.266 58.100 0.158 0.000 1.125 654 Y CB 1.282 39.796 38.460 0.091 0.000 1.194 654 Y HN 0.738 nan 8.280 nan 0.000 0.469 655 K N 6.187 126.380 120.400 -0.346 0.000 2.248 655 K HA 0.233 4.554 4.320 0.002 0.000 0.281 655 K C -0.889 175.528 176.600 -0.305 0.000 1.054 655 K CA -0.574 55.617 56.287 -0.160 0.000 0.903 655 K CB 0.422 32.856 32.500 -0.111 0.000 1.077 655 K HN 0.702 nan 8.250 nan 0.000 0.474 656 K N 1.781 122.222 120.400 0.068 0.000 2.090 656 K HA 0.373 4.694 4.320 0.002 0.000 0.249 656 K C -0.212 176.428 176.600 0.067 0.000 0.995 656 K CA -0.710 55.680 56.287 0.171 0.000 0.914 656 K CB 0.813 33.542 32.500 0.382 0.000 1.057 656 K HN 0.646 nan 8.250 nan 0.000 0.462 657 T N -1.027 113.575 114.554 0.080 0.000 2.689 657 T HA 0.020 4.371 4.350 0.002 0.000 0.308 657 T C 1.182 175.904 174.700 0.037 0.000 1.021 657 T CA -0.038 62.087 62.100 0.043 0.000 0.973 657 T CB 0.433 69.330 68.868 0.049 0.000 1.113 657 T HN 0.606 nan 8.240 nan 0.000 0.522 658 T N 1.065 115.631 114.554 0.021 0.000 2.708 658 T HA -0.036 4.315 4.350 0.002 0.000 0.266 658 T C 0.633 175.339 174.700 0.010 0.000 1.037 658 T CA 1.106 63.211 62.100 0.007 0.000 1.146 658 T CB -0.347 68.523 68.868 0.003 0.000 0.865 658 T HN 0.580 nan 8.240 nan 0.000 0.435 659 N N 1.267 119.984 118.700 0.028 0.000 2.531 659 N HA 0.443 5.184 4.740 0.002 0.000 0.268 659 N C -0.135 175.413 175.510 0.064 0.000 1.023 659 N CA -0.207 52.866 53.050 0.038 0.000 0.896 659 N CB 1.831 40.341 38.487 0.038 0.000 1.233 659 N HN 0.308 nan 8.380 nan 0.000 0.512 660 G N 0.332 109.181 108.800 0.081 0.000 2.547 660 G HA2 0.279 4.240 3.960 0.002 0.000 0.291 660 G HA3 0.279 4.240 3.960 0.002 0.000 0.291 660 G C 0.235 175.194 174.900 0.099 0.000 1.211 660 G CA -0.497 44.663 45.100 0.099 0.000 0.950 660 G HN 0.449 nan 8.290 nan 0.000 0.504 661 R N -0.379 120.172 120.500 0.086 0.000 3.179 661 R HA 0.287 4.628 4.340 0.002 0.000 0.317 661 R C -0.582 175.765 176.300 0.078 0.000 1.331 661 R CA -0.090 56.069 56.100 0.098 0.000 1.184 661 R CB -0.092 30.261 30.300 0.088 0.000 1.408 661 R HN 0.193 nan 8.270 nan 0.000 0.598 662 L N 0.692 121.976 121.223 0.101 0.000 2.365 662 L HA 0.480 4.821 4.340 0.002 0.000 0.273 662 L C -2.268 174.696 176.870 0.157 0.000 1.000 662 L CA -2.556 52.349 54.840 0.109 0.000 0.819 662 L CB 2.018 44.159 42.059 0.137 0.000 1.284 662 L HN -0.098 nan 8.230 nan 0.000 0.418 663 P HA -0.078 nan 4.420 nan 0.000 0.261 663 P C 0.920 178.419 177.300 0.330 0.000 1.183 663 P CA -0.119 63.146 63.100 0.276 0.000 0.761 663 P CB 0.622 32.500 31.700 0.296 0.000 0.785 664 V N 2.391 122.445 119.914 0.234 0.000 2.626 664 V HA -0.186 3.935 4.120 0.002 0.000 0.252 664 V C 1.372 177.505 176.094 0.065 0.000 1.067 664 V CA 1.322 63.700 62.300 0.130 0.000 1.081 664 V CB -1.029 30.846 31.823 0.087 0.000 0.686 664 V HN 0.389 nan 8.190 nan 0.000 0.468 665 K N -1.076 119.389 120.400 0.108 0.000 2.525 665 K HA 0.035 4.356 4.320 0.002 0.000 0.192 665 K C 1.274 177.770 176.600 -0.174 0.000 1.029 665 K CA 0.801 56.999 56.287 -0.148 0.000 1.029 665 K CB -0.080 32.220 32.500 -0.334 0.000 0.814 665 K HN 0.673 nan 8.250 nan 0.000 0.503 666 W N -0.096 121.306 121.300 0.170 0.000 2.534 666 W HA 0.269 4.930 4.660 0.001 0.000 0.339 666 W C 0.172 176.856 176.519 0.275 0.000 0.961 666 W CA -0.440 57.060 57.345 0.258 0.000 1.545 666 W CB 0.418 29.996 29.460 0.197 0.000 1.104 666 W HN -0.041 nan 8.180 nan 0.000 0.538 667 M N 0.717 120.484 119.600 0.278 0.000 2.250 667 M HA 0.400 4.881 4.480 0.002 0.000 0.344 667 M C 0.587 176.637 176.300 -0.417 0.000 1.150 667 M CA 0.008 55.329 55.300 0.034 0.000 1.147 667 M CB 1.243 33.819 32.600 -0.041 0.000 1.498 667 M HN -0.253 nan 8.290 nan 0.000 0.461 668 A N 3.531 125.987 122.820 -0.606 0.000 2.286 668 A HA 0.452 4.773 4.320 0.002 0.000 0.286 668 A C -2.049 174.950 177.584 -0.975 0.000 1.097 668 A CA -1.506 49.808 52.037 -1.204 0.000 0.821 668 A CB -0.091 18.557 19.000 -0.587 0.000 1.076 668 A HN 0.587 nan 8.150 nan 0.000 0.490 669 P HA -0.223 nan 4.420 nan 0.000 0.215 669 P C 1.354 178.452 177.300 -0.336 0.000 1.157 669 P CA 1.799 64.556 63.100 -0.572 0.000 0.874 669 P CB 0.149 31.651 31.700 -0.330 0.000 0.790 670 E N -0.057 119.962 120.200 -0.300 0.000 2.152 670 E HA -0.122 4.229 4.350 0.002 0.000 0.192 670 E C 1.847 178.264 176.600 -0.305 0.000 0.983 670 E CA 1.650 57.920 56.400 -0.216 0.000 0.818 670 E CB -1.110 28.479 29.700 -0.185 0.000 0.758 670 E HN 0.154 nan 8.360 nan 0.000 0.467 671 A N 1.483 124.018 122.820 -0.475 0.000 1.898 671 A HA 0.028 4.349 4.320 0.002 0.000 0.214 671 A C 2.235 179.546 177.584 -0.454 0.000 1.183 671 A CA 1.055 52.709 52.037 -0.639 0.000 0.622 671 A CB -0.523 17.739 19.000 -1.229 0.000 0.824 671 A HN 0.268 nan 8.150 nan 0.000 0.444 672 L N -1.771 119.145 121.223 -0.511 0.000 2.156 672 L HA 0.113 4.454 4.340 0.002 0.000 0.208 672 L C 1.702 178.257 176.870 -0.525 0.000 1.095 672 L CA 1.822 56.334 54.840 -0.547 0.000 0.770 672 L CB -0.424 41.160 42.059 -0.793 0.000 0.914 672 L HN 0.402 nan 8.230 nan 0.000 0.439 673 F N -1.596 118.222 119.950 -0.221 0.000 2.694 673 F HA 0.169 4.697 4.527 0.001 0.000 0.292 673 F C 1.274 176.971 175.800 -0.172 0.000 1.121 673 F CA -0.200 57.681 58.000 -0.198 0.000 1.352 673 F CB 0.348 39.241 39.000 -0.178 0.000 1.107 673 F HN 0.023 nan 8.300 nan 0.000 0.597 674 D N 0.097 120.485 120.400 -0.021 0.000 2.503 674 D HA 0.151 4.792 4.640 0.002 0.000 0.218 674 D C 0.196 176.433 176.300 -0.106 0.000 1.183 674 D CA 0.050 54.008 54.000 -0.070 0.000 0.827 674 D CB 0.291 41.032 40.800 -0.098 0.000 1.034 674 D HN 0.048 nan 8.370 nan 0.000 0.510 675 R N 0.343 120.771 120.500 -0.119 0.000 3.641 675 R HA -0.164 4.177 4.340 0.002 0.000 0.286 675 R C -0.350 175.909 176.300 -0.069 0.000 1.153 675 R CA 0.547 56.602 56.100 -0.076 0.000 0.775 675 R CB -2.087 28.200 30.300 -0.021 0.000 1.215 675 R HN 0.285 nan 8.270 nan 0.000 0.474 676 I N 0.565 121.021 120.570 -0.190 0.000 2.378 676 I HA 0.327 4.498 4.170 0.002 0.000 0.291 676 I C -0.218 175.783 176.117 -0.192 0.000 0.992 676 I CA -0.825 60.380 61.300 -0.157 0.000 1.154 676 I CB 1.115 38.929 38.000 -0.310 0.000 1.315 676 I HN -0.101 nan 8.210 nan 0.000 0.448 677 Y N 3.942 124.322 120.300 0.133 0.000 2.393 677 Y HA 0.597 5.148 4.550 0.001 0.000 0.341 677 Y C 0.229 176.199 175.900 0.117 0.000 0.988 677 Y CA -0.315 57.863 58.100 0.131 0.000 1.078 677 Y CB 2.385 40.962 38.460 0.194 0.000 1.203 677 Y HN 0.454 nan 8.280 nan 0.000 0.453 678 T N 1.111 115.802 114.554 0.229 0.000 2.816 678 T HA 0.159 4.511 4.350 0.002 0.000 0.299 678 T C 0.460 175.206 174.700 0.077 0.000 1.230 678 T CA -0.794 61.358 62.100 0.086 0.000 1.007 678 T CB 1.108 70.033 68.868 0.094 0.000 1.289 678 T HN 0.626 nan 8.240 nan 0.000 0.508 679 H N 0.571 119.739 119.070 0.164 0.000 2.489 679 H HA -0.063 4.494 4.556 0.002 0.000 0.295 679 H C 1.821 177.227 175.328 0.130 0.000 1.082 679 H CA 1.139 57.296 56.048 0.181 0.000 1.295 679 H CB 0.301 30.149 29.762 0.143 0.000 1.380 679 H HN 0.342 nan 8.280 nan 0.000 0.548 680 Q N -0.013 119.893 119.800 0.177 0.000 2.311 680 Q HA 0.007 4.348 4.340 0.002 0.000 0.203 680 Q C 2.291 178.386 176.000 0.158 0.000 0.954 680 Q CA 0.377 56.237 55.803 0.096 0.000 0.885 680 Q CB 0.144 28.925 28.738 0.073 0.000 0.963 680 Q HN 0.332 nan 8.270 nan 0.000 0.471 681 S N 1.267 117.084 115.700 0.194 0.000 2.406 681 S HA -0.085 4.386 4.470 0.002 0.000 0.228 681 S C 1.224 176.045 174.600 0.369 0.000 1.020 681 S CA 0.860 59.198 58.200 0.230 0.000 0.965 681 S CB 0.003 63.318 63.200 0.192 0.000 0.798 681 S HN 0.302 nan 8.310 nan 0.000 0.488 682 D N 1.209 121.841 120.400 0.386 0.000 2.178 682 D HA -0.017 4.624 4.640 0.002 0.000 0.202 682 D C 1.910 178.512 176.300 0.504 0.000 0.974 682 D CA 0.458 54.750 54.000 0.488 0.000 0.841 682 D CB -0.282 40.876 40.800 0.597 0.000 0.953 682 D HN 0.163 nan 8.370 nan 0.000 0.478 683 V N 0.678 120.697 119.914 0.175 0.000 2.343 683 V HA -0.197 3.924 4.120 0.002 0.000 0.247 683 V C 2.178 178.441 176.094 0.283 0.000 1.051 683 V CA 1.253 63.504 62.300 -0.082 0.000 1.036 683 V CB -0.499 31.139 31.823 -0.308 0.000 0.654 683 V HN 0.416 nan 8.190 nan 0.000 0.451 684 W N 1.097 122.516 121.300 0.200 0.000 2.338 684 W HA -0.215 4.446 4.660 0.002 0.000 0.304 684 W C 2.485 179.251 176.519 0.412 0.000 1.212 684 W CA 2.140 59.678 57.345 0.322 0.000 1.264 684 W CB -0.569 29.047 29.460 0.260 0.000 1.142 684 W HN 0.318 nan 8.180 nan 0.000 0.512 685 S N 0.701 116.824 115.700 0.706 0.000 2.368 685 S HA -0.240 4.231 4.470 0.002 0.000 0.225 685 S C 1.584 176.489 174.600 0.509 0.000 1.030 685 S CA 1.656 60.238 58.200 0.636 0.000 0.999 685 S CB -1.111 62.418 63.200 0.548 0.000 0.844 685 S HN 0.335 nan 8.310 nan 0.000 0.459 686 F N 2.508 122.671 119.950 0.355 0.000 2.120 686 F HA -0.109 4.419 4.527 0.002 0.000 0.300 686 F C 2.247 178.158 175.800 0.185 0.000 1.095 686 F CA 1.390 59.560 58.000 0.284 0.000 1.249 686 F CB -0.911 38.297 39.000 0.346 0.000 0.995 686 F HN 0.232 nan 8.300 nan 0.000 0.480 687 G N -0.254 108.657 108.800 0.185 0.000 2.442 687 G HA2 -0.222 3.739 3.960 0.002 0.000 0.219 687 G HA3 -0.222 3.739 3.960 0.002 0.000 0.219 687 G C 1.664 176.657 174.900 0.156 0.000 1.141 687 G CA 1.228 46.236 45.100 -0.154 0.000 0.763 687 G HN 0.357 nan 8.290 nan 0.000 0.554 688 V N 0.616 120.786 119.914 0.427 0.000 2.548 688 V HA -0.017 4.104 4.120 0.002 0.000 0.249 688 V C 2.641 178.917 176.094 0.304 0.000 1.055 688 V CA 1.107 63.614 62.300 0.344 0.000 1.065 688 V CB -0.310 31.537 31.823 0.040 0.000 0.681 688 V HN 0.361 nan 8.190 nan 0.000 0.462 689 L N -0.597 120.763 121.223 0.228 0.000 2.046 689 L HA -0.160 4.181 4.340 0.002 0.000 0.208 689 L C 2.389 179.262 176.870 0.005 0.000 1.077 689 L CA 1.556 56.478 54.840 0.138 0.000 0.747 689 L CB -0.151 41.891 42.059 -0.028 0.000 0.896 689 L HN 0.285 nan 8.230 nan 0.000 0.432 690 L N -1.643 119.501 121.223 -0.132 0.000 2.042 690 L HA -0.303 4.038 4.340 0.002 0.000 0.210 690 L C 2.347 179.356 176.870 0.231 0.000 1.076 690 L CA 1.889 56.706 54.840 -0.038 0.000 0.749 690 L CB -0.710 41.339 42.059 -0.017 0.000 0.893 690 L HN 0.469 nan 8.230 nan 0.000 0.432 691 W N 1.301 122.680 121.300 0.131 0.000 2.338 691 W HA -0.230 4.431 4.660 0.002 0.000 0.304 691 W C 2.517 179.111 176.519 0.125 0.000 1.212 691 W CA 1.943 59.401 57.345 0.189 0.000 1.264 691 W CB -0.036 29.540 29.460 0.193 0.000 1.142 691 W HN 0.122 nan 8.180 nan 0.000 0.512 692 E N -0.146 120.277 120.200 0.372 0.000 2.051 692 E HA -0.266 4.085 4.350 0.002 0.000 0.192 692 E C 2.117 178.711 176.600 -0.010 0.000 0.991 692 E CA 1.906 58.437 56.400 0.219 0.000 0.799 692 E CB -0.630 29.243 29.700 0.288 0.000 0.748 692 E HN 0.336 nan 8.360 nan 0.000 0.449 693 I N 0.182 120.683 120.570 -0.115 0.000 2.264 693 I HA -0.253 3.918 4.170 0.002 0.000 0.248 693 I C 1.543 177.388 176.117 -0.452 0.000 1.111 693 I CA 1.254 62.353 61.300 -0.335 0.000 1.382 693 I CB -0.134 37.531 38.000 -0.557 0.000 1.060 693 I HN 0.048 nan 8.210 nan 0.000 0.418 694 F N -0.071 119.813 119.950 -0.111 0.000 2.732 694 F HA 0.023 4.551 4.527 0.002 0.000 0.303 694 F C 1.861 177.503 175.800 -0.263 0.000 1.110 694 F CA 0.336 58.240 58.000 -0.159 0.000 1.355 694 F CB -0.083 38.828 39.000 -0.148 0.000 1.081 694 F HN 0.077 nan 8.300 nan 0.000 0.565 695 T N -3.988 110.446 114.554 -0.200 0.000 3.043 695 T HA 0.233 4.584 4.350 0.002 0.000 0.272 695 T C 0.527 175.140 174.700 -0.144 0.000 0.990 695 T CA -0.161 61.766 62.100 -0.289 0.000 0.897 695 T CB -0.115 68.386 68.868 -0.611 0.000 1.111 695 T HN -0.050 nan 8.240 nan 0.000 0.529 696 L N 1.454 122.614 121.223 -0.106 0.000 3.601 696 L HA -0.018 4.323 4.340 0.002 0.000 0.469 696 L C 1.261 178.119 176.870 -0.021 0.000 1.294 696 L CA 0.925 55.724 54.840 -0.067 0.000 0.829 696 L CB -2.176 39.832 42.059 -0.084 0.000 1.628 696 L HN 0.805 nan 8.230 nan 0.000 0.868 697 G N -2.280 106.532 108.800 0.019 0.000 2.148 697 G HA2 0.044 4.005 3.960 0.002 0.000 0.203 697 G HA3 0.044 4.005 3.960 0.002 0.000 0.203 697 G C 0.648 175.625 174.900 0.127 0.000 0.993 697 G CA -0.192 44.955 45.100 0.079 0.000 0.661 697 G HN 1.193 nan 8.290 nan 0.000 0.518 698 G N 0.038 108.904 108.800 0.109 0.000 2.614 698 G HA2 0.463 4.424 3.960 0.002 0.000 0.239 698 G HA3 0.463 4.424 3.960 0.002 0.000 0.239 698 G C 0.264 175.412 174.900 0.413 0.000 1.240 698 G CA 0.788 46.009 45.100 0.202 0.000 0.842 698 G HN 0.885 nan 8.290 nan 0.000 0.584 699 S N 2.485 118.436 115.700 0.419 0.000 2.429 699 S HA 0.420 4.891 4.470 0.002 0.000 0.302 699 S C -2.185 172.525 174.600 0.182 0.000 1.115 699 S CA -0.765 57.632 58.200 0.327 0.000 1.095 699 S CB 1.695 65.033 63.200 0.230 0.000 0.987 699 S HN 0.403 nan 8.310 nan 0.000 0.474 700 P HA -0.059 nan 4.420 nan 0.000 0.266 700 P C -0.797 176.265 177.300 -0.397 0.000 1.180 700 P CA 0.290 62.997 63.100 -0.654 0.000 0.765 700 P CB -0.154 31.087 31.700 -0.765 0.000 0.806 701 Y N -0.597 119.269 120.300 -0.723 0.000 2.961 701 Y HA -0.192 4.359 4.550 0.002 0.000 0.184 701 Y C -1.770 174.014 175.900 -0.194 0.000 1.515 701 Y CA -0.472 57.395 58.100 -0.389 0.000 0.883 701 Y CB -2.373 35.911 38.460 -0.294 0.000 1.412 701 Y HN 0.414 nan 8.280 nan 0.000 0.362 702 P HA 0.151 nan 4.420 nan 0.000 0.264 702 P C 1.168 178.506 177.300 0.062 0.000 1.193 702 P CA 1.934 65.081 63.100 0.079 0.000 0.763 702 P CB 0.875 32.668 31.700 0.155 0.000 0.810 703 G N 1.937 110.768 108.800 0.051 0.000 2.328 703 G HA2 -0.269 3.692 3.960 0.002 0.000 0.256 703 G HA3 -0.269 3.692 3.960 0.002 0.000 0.256 703 G C 0.246 175.148 174.900 0.003 0.000 1.014 703 G CA 0.352 45.470 45.100 0.029 0.000 0.620 703 G HN 0.718 nan 8.290 nan 0.000 0.530 704 V N 0.121 120.034 119.914 -0.003 0.000 2.461 704 V HA 0.713 4.834 4.120 0.002 0.000 0.275 704 V C -1.113 174.933 176.094 -0.079 0.000 1.047 704 V CA -1.811 60.460 62.300 -0.049 0.000 0.955 704 V CB 1.240 33.026 31.823 -0.062 0.000 0.988 704 V HN 0.305 nan 8.190 nan 0.000 0.471 705 P HA 0.240 nan 4.420 nan 0.000 0.274 705 P C 1.088 178.262 177.300 -0.211 0.000 1.231 705 P CA -0.300 62.732 63.100 -0.114 0.000 0.790 705 P CB 1.892 33.539 31.700 -0.087 0.000 0.951 706 V N 1.880 121.659 119.914 -0.224 0.000 2.324 706 V HA -0.268 3.853 4.120 0.002 0.000 0.250 706 V C 2.338 178.034 176.094 -0.664 0.000 1.060 706 V CA 2.198 64.264 62.300 -0.390 0.000 1.042 706 V CB -1.320 30.359 31.823 -0.240 0.000 0.650 706 V HN 0.547 nan 8.190 nan 0.000 0.450 707 E N -0.017 119.951 120.200 -0.387 0.000 2.118 707 E HA -0.183 4.168 4.350 0.002 0.000 0.195 707 E C 2.156 178.582 176.600 -0.290 0.000 0.992 707 E CA 1.159 57.382 56.400 -0.296 0.000 0.804 707 E CB -0.222 29.427 29.700 -0.084 0.000 0.741 707 E HN 0.564 nan 8.360 nan 0.000 0.458 708 E N -0.278 119.766 120.200 -0.261 0.000 2.442 708 E HA -0.003 4.348 4.350 0.002 0.000 0.195 708 E C 1.770 178.235 176.600 -0.225 0.000 1.030 708 E CA 0.027 56.319 56.400 -0.180 0.000 0.869 708 E CB 0.091 29.709 29.700 -0.135 0.000 0.857 708 E HN 0.180 nan 8.360 nan 0.000 0.505 709 L N 0.095 121.082 121.223 -0.392 0.000 2.109 709 L HA -0.033 4.308 4.340 0.002 0.000 0.207 709 L C 1.940 178.725 176.870 -0.142 0.000 1.086 709 L CA 1.358 55.979 54.840 -0.365 0.000 0.760 709 L CB -0.636 41.086 42.059 -0.561 0.000 0.910 709 L HN -0.004 nan 8.230 nan 0.000 0.437 710 F N 0.149 120.104 119.950 0.008 0.000 2.087 710 F HA -0.346 4.181 4.527 0.001 0.000 0.299 710 F C 2.632 178.534 175.800 0.169 0.000 1.100 710 F CA 1.720 59.841 58.000 0.202 0.000 1.226 710 F CB -0.495 38.622 39.000 0.195 0.000 0.983 710 F HN 0.120 nan 8.300 nan 0.000 0.479 711 K N 1.214 121.743 120.400 0.214 0.000 1.984 711 K HA -0.157 4.164 4.320 0.002 0.000 0.209 711 K C 2.049 178.689 176.600 0.066 0.000 1.046 711 K CA 1.255 57.594 56.287 0.087 0.000 0.934 711 K CB -0.407 32.114 32.500 0.036 0.000 0.717 711 K HN 0.215 nan 8.250 nan 0.000 0.438 712 L N 1.336 122.577 121.223 0.029 0.000 2.021 712 L HA -0.270 4.071 4.340 0.002 0.000 0.215 712 L C 2.551 179.516 176.870 0.159 0.000 1.074 712 L CA 1.356 56.219 54.840 0.039 0.000 0.760 712 L CB -0.569 41.437 42.059 -0.089 0.000 0.889 712 L HN 0.287 nan 8.230 nan 0.000 0.433 713 L N -0.479 120.853 121.223 0.181 0.000 2.042 713 L HA -0.257 4.084 4.340 0.002 0.000 0.210 713 L C 2.657 179.656 176.870 0.214 0.000 1.076 713 L CA 1.491 56.471 54.840 0.233 0.000 0.749 713 L CB -0.477 41.741 42.059 0.265 0.000 0.893 713 L HN 0.254 nan 8.230 nan 0.000 0.432 714 K N -0.036 120.455 120.400 0.152 0.000 2.147 714 K HA -0.167 4.154 4.320 0.002 0.000 0.205 714 K C 1.711 178.336 176.600 0.042 0.000 1.049 714 K CA 1.180 57.485 56.287 0.030 0.000 0.936 714 K CB -0.042 32.392 32.500 -0.110 0.000 0.722 714 K HN 0.398 nan 8.250 nan 0.000 0.446 715 E N -0.534 119.705 120.200 0.065 0.000 2.502 715 E HA -0.001 4.350 4.350 0.002 0.000 0.194 715 E C 0.649 177.304 176.600 0.091 0.000 1.062 715 E CA 0.310 56.747 56.400 0.062 0.000 0.867 715 E CB 0.390 30.123 29.700 0.056 0.000 0.888 715 E HN 0.478 nan 8.360 nan 0.000 0.510 716 G N 1.986 110.861 108.800 0.125 0.000 2.131 716 G HA2 -0.285 3.676 3.960 0.002 0.000 0.223 716 G HA3 -0.285 3.676 3.960 0.002 0.000 0.223 716 G C -0.012 174.975 174.900 0.145 0.000 0.990 716 G CA 0.182 45.359 45.100 0.127 0.000 0.671 716 G HN 0.473 nan 8.290 nan 0.000 0.521 717 H N 1.284 120.404 119.070 0.085 0.000 2.871 717 H HA 0.667 5.224 4.556 0.002 0.000 0.355 717 H C 0.759 176.137 175.328 0.082 0.000 1.092 717 H CA 0.538 56.632 56.048 0.077 0.000 1.420 717 H CB 0.473 30.277 29.762 0.070 0.000 1.400 717 H HN 0.313 nan 8.280 nan 0.000 0.604 718 R N 3.660 123.732 120.500 -0.713 0.000 2.739 718 R HA 0.254 4.595 4.340 0.002 0.000 0.271 718 R C -0.483 175.385 176.300 -0.720 0.000 1.010 718 R CA -0.978 54.759 56.100 -0.605 0.000 0.897 718 R CB 1.473 31.660 30.300 -0.187 0.000 1.236 718 R HN 0.702 nan 8.270 nan 0.000 0.466 719 M N 1.112 120.269 119.600 -0.739 0.000 2.226 719 M HA 0.160 4.641 4.480 0.002 0.000 0.324 719 M C 0.067 176.426 176.300 0.098 0.000 1.112 719 M CA 0.319 55.331 55.300 -0.479 0.000 1.176 719 M CB 0.411 32.465 32.600 -0.910 0.000 1.430 719 M HN 0.235 nan 8.290 nan 0.000 0.462 720 D N 1.552 122.055 120.400 0.172 0.000 2.312 720 D HA 0.141 4.782 4.640 0.002 0.000 0.248 720 D C -0.323 176.048 176.300 0.118 0.000 1.086 720 D CA -0.319 53.775 54.000 0.157 0.000 0.948 720 D CB 0.960 41.804 40.800 0.073 0.000 1.162 720 D HN 0.398 nan 8.370 nan 0.000 0.446 721 K N 1.784 121.880 120.400 -0.508 0.000 2.453 721 K HA 0.096 4.417 4.320 0.002 0.000 0.280 721 K C -2.308 174.143 176.600 -0.248 0.000 1.045 721 K CA -0.923 54.924 56.287 -0.732 0.000 1.059 721 K CB 0.192 31.986 32.500 -1.177 0.000 0.901 721 K HN 0.050 nan 8.250 nan 0.000 0.475 722 P HA 0.015 nan 4.420 nan 0.000 0.269 722 P C -0.801 176.394 177.300 -0.174 0.000 1.215 722 P CA -0.193 62.764 63.100 -0.238 0.000 0.780 722 P CB 0.898 32.347 31.700 -0.417 0.000 0.898 723 S N 2.271 117.895 115.700 -0.127 0.000 2.579 723 S HA 0.043 4.514 4.470 0.002 0.000 0.275 723 S C 0.594 175.161 174.600 -0.055 0.000 1.345 723 S CA 0.050 58.203 58.200 -0.078 0.000 1.031 723 S CB -0.428 62.750 63.200 -0.037 0.000 0.892 723 S HN 0.564 nan 8.310 nan 0.000 0.529 724 N N -0.592 118.086 118.700 -0.038 0.000 2.776 724 N HA -0.174 4.567 4.740 0.002 0.000 0.249 724 N C -0.721 174.759 175.510 -0.050 0.000 1.111 724 N CA 0.648 53.693 53.050 -0.009 0.000 0.711 724 N CB -1.750 36.768 38.487 0.051 0.000 1.065 724 N HN 0.524 nan 8.380 nan 0.000 0.556 725 C N 1.461 120.682 119.300 -0.132 0.000 2.396 725 C HA 0.550 5.011 4.460 0.002 0.000 0.321 725 C C 0.873 175.726 174.990 -0.229 0.000 1.233 725 C CA -0.099 58.754 59.018 -0.275 0.000 1.440 725 C CB 0.385 27.933 27.740 -0.320 0.000 2.110 725 C HN 0.461 nan 8.230 nan 0.000 0.473 726 T N 3.601 118.009 114.554 -0.242 0.000 2.930 726 T HA 0.136 4.487 4.350 0.002 0.000 0.306 726 T C 1.232 175.866 174.700 -0.110 0.000 1.045 726 T CA -0.197 61.817 62.100 -0.145 0.000 1.134 726 T CB 0.605 69.403 68.868 -0.116 0.000 0.961 726 T HN 0.768 nan 8.240 nan 0.000 0.545 727 N N 1.479 120.147 118.700 -0.053 0.000 2.137 727 N HA -0.174 4.567 4.740 0.002 0.000 0.190 727 N C 1.696 177.213 175.510 0.010 0.000 1.017 727 N CA 1.520 54.577 53.050 0.011 0.000 0.859 727 N CB -0.372 38.123 38.487 0.012 0.000 1.002 727 N HN 0.867 nan 8.380 nan 0.000 0.428 728 E N 1.270 121.453 120.200 -0.028 0.000 2.070 728 E HA -0.098 4.253 4.350 0.002 0.000 0.197 728 E C 2.000 178.569 176.600 -0.051 0.000 1.004 728 E CA 1.039 57.420 56.400 -0.032 0.000 0.805 728 E CB -0.281 29.401 29.700 -0.031 0.000 0.744 728 E HN 0.325 nan 8.360 nan 0.000 0.451 729 L N -0.595 120.569 121.223 -0.098 0.000 2.240 729 L HA -0.078 4.263 4.340 0.002 0.000 0.211 729 L C 2.118 178.918 176.870 -0.116 0.000 1.106 729 L CA 0.724 55.478 54.840 -0.143 0.000 0.793 729 L CB -0.306 41.530 42.059 -0.371 0.000 0.927 729 L HN 0.264 nan 8.230 nan 0.000 0.446 730 Y N 0.290 120.464 120.300 -0.210 0.000 2.314 730 Y HA -0.167 4.384 4.550 0.002 0.000 0.293 730 Y C 2.421 178.221 175.900 -0.166 0.000 1.129 730 Y CA 1.249 59.245 58.100 -0.174 0.000 1.201 730 Y CB -0.101 38.287 38.460 -0.119 0.000 0.999 730 Y HN 0.069 nan 8.280 nan 0.000 0.541 731 M N -0.820 118.666 119.600 -0.189 0.000 2.213 731 M HA -0.246 4.235 4.480 0.002 0.000 0.263 731 M C 2.384 178.510 176.300 -0.290 0.000 1.062 731 M CA 1.910 57.061 55.300 -0.249 0.000 1.105 731 M CB -0.372 32.167 32.600 -0.102 0.000 1.385 731 M HN 0.409 nan 8.290 nan 0.000 0.417 732 M N 0.149 119.611 119.600 -0.229 0.000 2.175 732 M HA -0.191 4.290 4.480 0.002 0.000 0.264 732 M C 2.095 178.164 176.300 -0.384 0.000 1.063 732 M CA 1.559 56.737 55.300 -0.203 0.000 1.119 732 M CB 0.026 32.580 32.600 -0.076 0.000 1.377 732 M HN 0.238 nan 8.290 nan 0.000 0.415 733 M N -0.501 118.750 119.600 -0.581 0.000 2.099 733 M HA -0.175 4.306 4.480 0.002 0.000 0.262 733 M C 2.008 177.451 176.300 -1.428 0.000 1.067 733 M CA 1.384 56.005 55.300 -1.131 0.000 1.124 733 M CB -0.388 31.540 32.600 -1.118 0.000 1.353 733 M HN 0.160 nan 8.290 nan 0.000 0.410 734 R N 0.418 120.355 120.500 -0.938 0.000 2.148 734 R HA -0.085 4.256 4.340 0.002 0.000 0.227 734 R C 1.407 177.509 176.300 -0.331 0.000 1.103 734 R CA 1.209 56.994 56.100 -0.525 0.000 0.983 734 R CB -0.985 29.047 30.300 -0.447 0.000 0.874 734 R HN 0.396 nan 8.270 nan 0.000 0.451 735 D N -0.142 120.061 120.400 -0.328 0.000 2.144 735 D HA -0.093 4.548 4.640 0.002 0.000 0.200 735 D C 1.730 177.952 176.300 -0.130 0.000 0.978 735 D CA 0.930 54.838 54.000 -0.153 0.000 0.833 735 D CB -0.138 40.578 40.800 -0.140 0.000 0.961 735 D HN 0.141 nan 8.370 nan 0.000 0.470 736 C N -0.056 119.058 119.300 -0.311 0.000 2.446 736 C HA -0.065 4.396 4.460 0.002 0.000 0.279 736 C C 1.290 176.194 174.990 -0.143 0.000 1.366 736 C CA -0.264 58.609 59.018 -0.241 0.000 1.763 736 C CB -0.828 26.704 27.740 -0.348 0.000 1.929 736 C HN 0.439 nan 8.230 nan 0.000 0.509 737 W N 1.012 122.087 121.300 -0.375 0.000 3.314 737 W HA 0.289 4.950 4.660 0.002 0.000 0.419 737 W C 0.697 177.177 176.519 -0.066 0.000 1.021 737 W CA -0.906 56.009 57.345 -0.716 0.000 1.935 737 W CB -1.889 26.996 29.460 -0.958 0.000 1.008 737 W HN 0.537 nan 8.180 nan 0.000 0.803 738 H N 0.154 119.344 119.070 0.200 0.000 2.764 738 H HA 0.318 4.875 4.556 0.002 0.000 0.341 738 H C 1.563 177.092 175.328 0.335 0.000 1.072 738 H CA 0.560 56.731 56.048 0.205 0.000 1.444 738 H CB 1.501 31.328 29.762 0.109 0.000 1.458 738 H HN 0.103 nan 8.280 nan 0.000 0.572 739 A N 4.536 127.600 122.820 0.406 0.000 1.884 739 A HA -0.153 4.168 4.320 0.002 0.000 0.219 739 A C 0.772 178.572 177.584 0.361 0.000 1.197 739 A CA 1.579 53.836 52.037 0.367 0.000 0.637 739 A CB -0.572 18.555 19.000 0.212 0.000 0.827 739 A HN 0.445 nan 8.150 nan 0.000 0.450 740 V N 1.979 122.182 119.914 0.482 0.000 2.455 740 V HA 0.103 4.224 4.120 0.002 0.000 0.273 740 V C -0.960 175.173 176.094 0.066 0.000 1.045 740 V CA -0.659 61.745 62.300 0.173 0.000 0.976 740 V CB 0.956 32.815 31.823 0.059 0.000 0.993 740 V HN 0.401 nan 8.190 nan 0.000 0.475 741 P HA -0.174 nan 4.420 nan 0.000 0.216 741 P C 1.665 178.960 177.300 -0.008 0.000 1.150 741 P CA 1.789 64.919 63.100 0.051 0.000 0.837 741 P CB 0.266 31.984 31.700 0.030 0.000 0.786 742 S N -0.958 114.716 115.700 -0.043 0.000 2.453 742 S HA -0.094 4.377 4.470 0.002 0.000 0.231 742 S C 1.938 176.462 174.600 -0.126 0.000 1.005 742 S CA 0.570 58.733 58.200 -0.060 0.000 0.949 742 S CB -0.906 62.267 63.200 -0.045 0.000 0.774 742 S HN 0.047 nan 8.310 nan 0.000 0.510 743 Q N 0.868 120.515 119.800 -0.254 0.000 2.451 743 Q HA 0.228 4.569 4.340 0.002 0.000 0.206 743 Q C 0.320 176.129 176.000 -0.318 0.000 0.947 743 Q CA 0.329 55.862 55.803 -0.450 0.000 0.937 743 Q CB -0.023 27.990 28.738 -1.208 0.000 1.025 743 Q HN 0.653 nan 8.270 nan 0.000 0.511 744 R N 1.021 121.428 120.500 -0.155 0.000 2.500 744 R HA 0.287 4.628 4.340 0.002 0.000 0.275 744 R C -2.218 174.033 176.300 -0.082 0.000 1.051 744 R CA -1.768 54.302 56.100 -0.050 0.000 1.088 744 R CB -0.111 30.210 30.300 0.034 0.000 1.063 744 R HN -0.069 nan 8.270 nan 0.000 0.511 745 P HA -0.033 nan 4.420 nan 0.000 0.271 745 P C -0.501 176.693 177.300 -0.178 0.000 1.238 745 P CA -0.024 63.004 63.100 -0.119 0.000 0.794 745 P CB 0.520 32.146 31.700 -0.123 0.000 0.959 746 T N -2.479 111.975 114.554 -0.166 0.000 2.888 746 T HA 0.372 4.723 4.350 0.002 0.000 0.284 746 T C 0.735 175.313 174.700 -0.204 0.000 1.017 746 T CA -0.448 61.535 62.100 -0.194 0.000 1.022 746 T CB 0.235 69.050 68.868 -0.088 0.000 1.013 746 T HN 0.026 nan 8.240 nan 0.000 0.465 747 F N 0.976 120.850 119.950 -0.127 0.000 2.236 747 F HA 0.009 4.537 4.527 0.002 0.000 0.302 747 F C 2.451 178.155 175.800 -0.160 0.000 1.073 747 F CA 1.336 59.217 58.000 -0.198 0.000 1.336 747 F CB -0.433 38.457 39.000 -0.184 0.000 1.040 747 F HN 0.691 nan 8.300 nan 0.000 0.507 748 K N 0.416 120.845 120.400 0.048 0.000 2.025 748 K HA -0.204 4.117 4.320 0.002 0.000 0.207 748 K C 1.952 178.553 176.600 0.002 0.000 1.049 748 K CA 1.614 57.910 56.287 0.015 0.000 0.933 748 K CB -0.140 32.361 32.500 0.001 0.000 0.714 748 K HN 0.307 nan 8.250 nan 0.000 0.438 749 Q N 0.594 120.382 119.800 -0.021 0.000 2.079 749 Q HA -0.090 4.251 4.340 0.002 0.000 0.200 749 Q C 2.302 178.290 176.000 -0.019 0.000 0.974 749 Q CA 1.289 57.079 55.803 -0.021 0.000 0.840 749 Q CB -0.104 28.611 28.738 -0.038 0.000 0.898 749 Q HN 0.300 nan 8.270 nan 0.000 0.430 750 L N 0.257 121.446 121.223 -0.058 0.000 2.043 750 L HA -0.216 4.125 4.340 0.002 0.000 0.212 750 L C 2.354 179.225 176.870 0.002 0.000 1.075 750 L CA 0.968 55.768 54.840 -0.068 0.000 0.752 750 L CB -0.557 41.368 42.059 -0.223 0.000 0.891 750 L HN 0.135 nan 8.230 nan 0.000 0.432 751 V N -0.347 119.565 119.914 -0.004 0.000 2.407 751 V HA -0.268 3.853 4.120 0.002 0.000 0.248 751 V C 2.352 178.539 176.094 0.156 0.000 1.055 751 V CA 1.693 64.017 62.300 0.040 0.000 1.049 751 V CB -0.464 31.341 31.823 -0.029 0.000 0.662 751 V HN 0.463 nan 8.190 nan 0.000 0.455 752 E N -0.151 120.104 120.200 0.093 0.000 2.028 752 E HA -0.202 4.149 4.350 0.002 0.000 0.191 752 E C 2.042 178.696 176.600 0.090 0.000 0.988 752 E CA 1.441 57.896 56.400 0.091 0.000 0.799 752 E CB -0.176 29.554 29.700 0.050 0.000 0.755 752 E HN 0.593 nan 8.360 nan 0.000 0.447 753 D N 0.859 121.300 120.400 0.069 0.000 2.097 753 D HA -0.143 4.498 4.640 0.002 0.000 0.195 753 D C 2.130 178.488 176.300 0.096 0.000 0.989 753 D CA 0.822 54.859 54.000 0.062 0.000 0.827 753 D CB -0.269 40.555 40.800 0.040 0.000 0.966 753 D HN 0.121 nan 8.370 nan 0.000 0.456 754 L N 0.604 121.919 121.223 0.153 0.000 2.131 754 L HA -0.199 4.142 4.340 0.002 0.000 0.210 754 L C 2.078 179.069 176.870 0.201 0.000 1.092 754 L CA 0.986 55.961 54.840 0.226 0.000 0.759 754 L CB -0.195 42.068 42.059 0.341 0.000 0.903 754 L HN -0.037 nan 8.230 nan 0.000 0.435 755 D N -0.020 120.503 120.400 0.204 0.000 2.117 755 D HA -0.228 4.413 4.640 0.002 0.000 0.198 755 D C 2.328 178.612 176.300 -0.027 0.000 0.982 755 D CA 1.089 55.100 54.000 0.019 0.000 0.828 755 D CB 0.078 40.957 40.800 0.132 0.000 0.967 755 D HN 0.051 nan 8.370 nan 0.000 0.464 756 R N -0.062 120.452 120.500 0.024 0.000 2.115 756 R HA -0.019 4.322 4.340 0.002 0.000 0.230 756 R C 2.290 178.593 176.300 0.006 0.000 1.111 756 R CA 0.874 56.980 56.100 0.009 0.000 0.976 756 R CB -0.211 30.101 30.300 0.020 0.000 0.870 756 R HN 0.282 nan 8.270 nan 0.000 0.445 757 I N 0.252 120.837 120.570 0.025 0.000 2.394 757 I HA -0.208 3.963 4.170 0.002 0.000 0.251 757 I C 2.052 178.177 176.117 0.013 0.000 1.136 757 I CA 0.692 62.009 61.300 0.029 0.000 1.425 757 I CB 0.013 38.050 38.000 0.063 0.000 1.079 757 I HN 0.031 nan 8.210 nan 0.000 0.425 758 V N 0.986 120.890 119.914 -0.017 0.000 2.379 758 V HA -0.226 3.895 4.120 0.002 0.000 0.245 758 V C 2.717 178.779 176.094 -0.054 0.000 1.044 758 V CA 1.832 64.099 62.300 -0.055 0.000 1.036 758 V CB -0.823 30.892 31.823 -0.180 0.000 0.664 758 V HN 0.468 nan 8.190 nan 0.000 0.453 759 A N -0.096 122.689 122.820 -0.058 0.000 1.933 759 A HA -0.136 4.185 4.320 0.002 0.000 0.218 759 A C 2.188 179.759 177.584 -0.021 0.000 1.175 759 A CA 1.734 53.746 52.037 -0.042 0.000 0.628 759 A CB -0.428 18.551 19.000 -0.036 0.000 0.814 759 A HN 0.516 nan 8.150 nan 0.000 0.444 760 L N -1.355 119.861 121.223 -0.012 0.000 2.068 760 L HA -0.097 4.244 4.340 0.002 0.000 0.204 760 L C 2.701 179.571 176.870 -0.002 0.000 1.076 760 L CA 1.638 56.475 54.840 -0.005 0.000 0.753 760 L CB -1.207 40.852 42.059 -0.001 0.000 0.910 760 L HN 0.264 nan 8.230 nan 0.000 0.439 761 T N -0.960 113.596 114.554 0.003 0.000 2.803 761 T HA -0.207 4.144 4.350 0.002 0.000 0.269 761 T C 2.161 176.865 174.700 0.006 0.000 1.052 761 T CA 1.785 63.891 62.100 0.011 0.000 1.136 761 T CB -0.139 68.745 68.868 0.026 0.000 0.864 761 T HN 0.261 nan 8.240 nan 0.000 0.467 762 S N 0.920 116.617 115.700 -0.004 0.000 2.406 762 S HA 0.015 4.486 4.470 0.002 0.000 0.228 762 S C 0.888 175.486 174.600 -0.005 0.000 1.020 762 S CA 0.498 58.693 58.200 -0.007 0.000 0.965 762 S CB -0.055 63.133 63.200 -0.019 0.000 0.798 762 S HN 0.369 nan 8.310 nan 0.000 0.488 763 N N 2.265 120.961 118.700 -0.005 0.000 2.813 763 N HA 0.191 4.932 4.740 0.002 0.000 0.282 763 N C -1.390 174.119 175.510 -0.002 0.000 1.748 763 N CA -0.089 52.959 53.050 -0.004 0.000 0.860 763 N CB 1.161 39.644 38.487 -0.006 0.000 1.204 763 N HN 0.507 nan 8.380 nan 0.000 0.490 764 Q N 1.772 121.572 119.800 0.001 0.000 2.815 764 Q HA 0.027 4.368 4.340 0.002 0.000 0.235 764 Q C 0.225 176.226 176.000 0.001 0.000 1.354 764 Q CA -0.004 55.800 55.803 0.001 0.000 0.953 764 Q CB -0.190 28.550 28.738 0.003 0.000 1.613 764 Q HN 0.530 nan 8.270 nan 0.000 0.572 765 E N 0.000 120.200 120.200 -0.000 0.000 2.725 765 E HA 0.000 4.351 4.350 0.002 0.000 0.291 765 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 765 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 765 E HN 0.000 nan 8.360 nan 0.000 0.440