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 1fgi_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 0.000 174.557 174.600 -0.071 0.000 1.055 461 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 461 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 462 E N 0.279 120.420 120.200 -0.099 0.000 2.047 462 E HA 0.050 4.400 4.350 0.001 0.000 0.191 462 E C 1.503 177.854 176.600 -0.416 0.000 0.987 462 E CA 1.711 57.955 56.400 -0.260 0.000 0.799 462 E CB -0.690 28.835 29.700 -0.291 0.000 0.752 462 E HN 0.811 nan 8.360 nan 0.000 0.449 463 Y N 0.231 120.521 120.300 -0.017 0.000 2.535 463 Y HA 0.257 4.808 4.550 0.001 0.000 0.266 463 Y C 0.670 176.558 175.900 -0.020 0.000 1.088 463 Y CA 0.665 58.754 58.100 -0.018 0.000 1.285 463 Y CB 1.067 39.519 38.460 -0.014 0.000 1.166 463 Y HN 0.458 nan 8.280 nan 0.000 0.525 464 E N -0.204 120.057 120.200 0.103 0.000 2.347 464 E HA 0.405 4.755 4.350 0.001 0.000 0.285 464 E C -1.586 175.028 176.600 0.023 0.000 0.925 464 E CA -0.572 55.860 56.400 0.054 0.000 0.779 464 E CB 1.344 31.081 29.700 0.063 0.000 1.233 464 E HN -0.029 nan 8.360 nan 0.000 0.414 465 L N 1.930 123.156 121.223 0.004 0.000 2.439 465 L HA 0.516 4.856 4.340 0.001 0.000 0.259 465 L C -2.035 174.840 176.870 0.009 0.000 1.129 465 L CA -2.149 52.690 54.840 -0.002 0.000 0.803 465 L CB 0.274 42.323 42.059 -0.016 0.000 1.161 465 L HN 0.432 nan 8.230 nan 0.000 0.462 466 P HA 0.176 nan 4.420 nan 0.000 0.274 466 P C -0.941 176.375 177.300 0.027 0.000 1.231 466 P CA -0.367 62.745 63.100 0.020 0.000 0.790 466 P CB 0.822 32.534 31.700 0.020 0.000 0.951 467 E N 0.899 121.119 120.200 0.033 0.000 2.227 467 E HA 0.310 4.660 4.350 0.001 0.000 0.268 467 E C -1.072 175.566 176.600 0.063 0.000 0.990 467 E CA -0.484 55.944 56.400 0.045 0.000 0.856 467 E CB 0.828 30.551 29.700 0.038 0.000 1.159 467 E HN 0.269 nan 8.360 nan 0.000 0.401 468 D N 3.474 123.928 120.400 0.090 0.000 2.381 468 D HA 0.248 4.888 4.640 0.001 0.000 0.245 468 D C -2.219 174.150 176.300 0.115 0.000 1.297 468 D CA -2.008 52.065 54.000 0.121 0.000 0.931 468 D CB 1.425 42.348 40.800 0.204 0.000 1.334 468 D HN 0.129 nan 8.370 nan 0.000 0.535 469 P HA -0.178 nan 4.420 nan 0.000 0.218 469 P C 1.196 178.491 177.300 -0.009 0.000 1.150 469 P CA 1.147 64.263 63.100 0.027 0.000 0.841 469 P CB 0.259 31.963 31.700 0.006 0.000 0.784 470 R N -2.417 118.054 120.500 -0.049 0.000 2.127 470 R HA -0.134 4.206 4.340 0.001 0.000 0.238 470 R C 1.661 177.727 176.300 -0.389 0.000 1.134 470 R CA 1.636 57.585 56.100 -0.251 0.000 0.975 470 R CB -0.586 29.507 30.300 -0.345 0.000 0.865 470 R HN 0.387 nan 8.270 nan 0.000 0.447 471 W N -0.020 121.290 121.300 0.016 0.000 2.975 471 W HA 0.182 4.843 4.660 0.001 0.000 0.316 471 W C 0.198 176.728 176.519 0.019 0.000 1.131 471 W CA -0.846 56.510 57.345 0.019 0.000 1.624 471 W CB 0.452 29.925 29.460 0.021 0.000 1.038 471 W HN -0.143 nan 8.180 nan 0.000 0.571 472 E N 1.966 122.289 120.200 0.206 0.000 2.417 472 E HA 0.164 4.514 4.350 0.001 0.000 0.261 472 E C -0.941 175.720 176.600 0.103 0.000 1.000 472 E CA 0.232 56.713 56.400 0.135 0.000 0.919 472 E CB 0.325 30.078 29.700 0.088 0.000 0.955 472 E HN -0.050 nan 8.360 nan 0.000 0.455 473 L N 6.850 128.135 121.223 0.103 0.000 2.341 473 L HA 0.549 4.889 4.340 0.001 0.000 0.278 473 L C -2.493 174.419 176.870 0.070 0.000 1.005 473 L CA -2.192 52.697 54.840 0.083 0.000 0.818 473 L CB 1.890 44.006 42.059 0.095 0.000 1.259 473 L HN 0.483 nan 8.230 nan 0.000 0.418 474 P HA 0.246 nan 4.420 nan 0.000 0.271 474 P C -0.048 177.285 177.300 0.056 0.000 1.226 474 P CA -0.104 63.024 63.100 0.046 0.000 0.765 474 P CB 0.622 32.341 31.700 0.032 0.000 0.835 475 R N 2.379 122.918 120.500 0.065 0.000 2.170 475 R HA -0.211 4.130 4.340 0.001 0.000 0.242 475 R C 1.267 177.604 176.300 0.062 0.000 1.145 475 R CA 2.080 58.232 56.100 0.087 0.000 0.984 475 R CB -0.640 29.717 30.300 0.095 0.000 0.869 475 R HN 0.654 nan 8.270 nan 0.000 0.455 476 D N -0.149 120.277 120.400 0.043 0.000 2.350 476 D HA -0.142 4.499 4.640 0.001 0.000 0.216 476 D C 1.036 177.350 176.300 0.022 0.000 0.968 476 D CA 0.733 54.751 54.000 0.029 0.000 0.894 476 D CB 0.001 40.815 40.800 0.022 0.000 0.909 476 D HN 0.102 nan 8.370 nan 0.000 0.520 477 R N -0.564 119.952 120.500 0.026 0.000 2.586 477 R HA 0.383 4.723 4.340 0.001 0.000 0.306 477 R C -0.819 175.490 176.300 0.015 0.000 1.079 477 R CA -0.369 55.742 56.100 0.019 0.000 1.083 477 R CB 0.307 30.620 30.300 0.022 0.000 1.306 477 R HN 0.158 nan 8.270 nan 0.000 0.567 478 L N -0.282 120.949 121.223 0.014 0.000 2.505 478 L HA 0.382 4.722 4.340 0.001 0.000 0.266 478 L C -1.471 175.385 176.870 -0.022 0.000 0.954 478 L CA -0.746 54.091 54.840 -0.006 0.000 0.852 478 L CB 2.395 44.461 42.059 0.011 0.000 1.282 478 L HN -0.237 nan 8.230 nan 0.000 0.403 479 V N 6.107 125.992 119.914 -0.048 0.000 2.349 479 V HA 0.395 4.516 4.120 0.001 0.000 0.284 479 V C 0.234 176.275 176.094 -0.088 0.000 1.014 479 V CA -0.643 61.626 62.300 -0.053 0.000 0.826 479 V CB 1.309 33.107 31.823 -0.042 0.000 1.009 479 V HN 0.635 nan 8.190 nan 0.000 0.431 480 L N 4.023 125.179 121.223 -0.111 0.000 2.483 480 L HA 0.461 4.802 4.340 0.001 0.000 0.276 480 L C 1.146 177.952 176.870 -0.106 0.000 1.213 480 L CA 0.735 55.487 54.840 -0.148 0.000 0.843 480 L CB 0.273 42.221 42.059 -0.186 0.000 1.107 480 L HN 0.761 nan 8.230 nan 0.000 0.487 481 G N 0.523 109.255 108.800 -0.112 0.000 3.247 481 G HA2 0.566 4.527 3.960 0.001 0.000 0.226 481 G HA3 0.566 4.527 3.960 0.001 0.000 0.226 481 G C -0.610 174.248 174.900 -0.070 0.000 1.220 481 G CA -0.190 44.858 45.100 -0.087 0.000 0.875 481 G HN 0.599 nan 8.290 nan 0.000 0.606 482 K N 0.275 120.641 120.400 -0.056 0.000 2.469 482 K HA 0.466 4.786 4.320 0.001 0.000 0.274 482 K C -2.486 174.102 176.600 -0.021 0.000 0.983 482 K CA -0.736 55.533 56.287 -0.030 0.000 0.974 482 K CB -0.813 31.678 32.500 -0.015 0.000 0.913 482 K HN 0.363 nan 8.250 nan 0.000 0.493 483 P HA 0.161 nan 4.420 nan 0.000 0.271 483 P C -0.681 176.641 177.300 0.037 0.000 1.226 483 P CA -0.235 62.872 63.100 0.012 0.000 0.765 483 P CB 0.433 32.143 31.700 0.016 0.000 0.835 484 L N 4.176 125.430 121.223 0.053 0.000 2.283 484 L HA 0.433 4.773 4.340 0.001 0.000 0.287 484 L C 1.344 178.275 176.870 0.102 0.000 1.073 484 L CA 0.359 55.255 54.840 0.092 0.000 0.822 484 L CB -0.407 41.723 42.059 0.118 0.000 1.186 484 L HN 0.698 nan 8.230 nan 0.000 0.436 485 G N 2.879 111.737 108.800 0.097 0.000 2.525 485 G HA2 -0.203 3.758 3.960 0.001 0.000 0.248 485 G HA3 -0.203 3.758 3.960 0.001 0.000 0.248 485 G C -0.008 174.937 174.900 0.074 0.000 1.238 485 G CA 0.174 45.334 45.100 0.099 0.000 0.926 485 G HN 0.794 nan 8.290 nan 0.000 0.574 486 E N -0.658 119.582 120.200 0.067 0.000 4.017 486 E HA 0.636 4.986 4.350 0.001 0.000 0.205 486 E C 1.776 178.391 176.600 0.025 0.000 1.054 486 E CA 1.036 57.460 56.400 0.040 0.000 1.398 486 E CB -0.049 29.668 29.700 0.028 0.000 1.164 486 E HN 2.739 nan 8.360 nan 0.000 0.445 487 G N -0.679 108.145 108.800 0.041 0.000 2.159 487 G HA2 -0.091 3.869 3.960 0.001 0.000 0.256 487 G HA3 -0.091 3.869 3.960 0.001 0.000 0.256 487 G C 1.568 176.452 174.900 -0.026 0.000 0.977 487 G CA 1.068 46.181 45.100 0.021 0.000 0.652 487 G HN 1.685 nan 8.290 nan 0.000 0.531 488 A N -0.655 122.122 122.820 -0.072 0.000 2.019 488 A HA 0.412 4.732 4.320 0.001 0.000 0.219 488 A C 1.444 178.762 177.584 -0.443 0.000 1.164 488 A CA 1.802 53.666 52.037 -0.290 0.000 0.644 488 A CB -0.257 18.497 19.000 -0.410 0.000 0.805 488 A HN 0.812 nan 8.150 nan 0.000 0.449 489 F N -0.818 119.124 119.950 -0.013 0.000 2.855 489 F HA 0.467 4.995 4.527 0.001 0.000 0.317 489 F C 1.439 177.223 175.800 -0.026 0.000 1.169 489 F CA 0.261 58.246 58.000 -0.024 0.000 1.299 489 F CB 0.190 39.177 39.000 -0.022 0.000 0.962 489 F HN 0.459 nan 8.300 nan 0.000 0.506 490 G N 1.113 109.964 108.800 0.085 0.000 2.498 490 G HA2 -0.317 3.643 3.960 0.001 0.000 0.251 490 G HA3 -0.317 3.643 3.960 0.001 0.000 0.251 490 G C -0.318 174.619 174.900 0.062 0.000 1.170 490 G CA -0.383 44.750 45.100 0.054 0.000 0.944 490 G HN 0.365 nan 8.290 nan 0.000 0.567 491 Q N 0.151 119.982 119.800 0.052 0.000 2.430 491 Q HA 0.596 4.936 4.340 0.001 0.000 0.245 491 Q C -0.651 175.375 176.000 0.043 0.000 1.021 491 Q CA -0.629 55.202 55.803 0.046 0.000 0.867 491 Q CB 1.139 29.901 28.738 0.040 0.000 1.210 491 Q HN 0.725 nan 8.270 nan 0.000 0.487 492 V N 4.559 124.501 119.914 0.046 0.000 2.680 492 V HA 0.700 4.820 4.120 0.001 0.000 0.309 492 V C -0.368 175.730 176.094 0.007 0.000 1.052 492 V CA -0.753 61.562 62.300 0.026 0.000 0.908 492 V CB 1.712 33.564 31.823 0.047 0.000 1.001 492 V HN 0.639 nan 8.190 nan 0.000 0.431 493 V N 2.661 122.555 119.914 -0.033 0.000 3.007 493 V HA 0.778 4.898 4.120 0.001 0.000 0.311 493 V C -0.913 175.131 176.094 -0.083 0.000 1.120 493 V CA -1.040 61.227 62.300 -0.054 0.000 0.980 493 V CB 1.947 33.716 31.823 -0.091 0.000 1.033 493 V HN 0.754 nan 8.190 nan 0.000 0.429 494 L N 3.244 124.407 121.223 -0.100 0.000 2.395 494 L HA 0.937 5.277 4.340 0.001 0.000 0.269 494 L C 0.166 176.917 176.870 -0.200 0.000 1.133 494 L CA 0.810 55.528 54.840 -0.204 0.000 0.812 494 L CB 0.702 42.607 42.059 -0.256 0.000 1.125 494 L HN 1.475 nan 8.230 nan 0.000 0.452 495 A N 3.824 126.508 122.820 -0.226 0.000 2.612 495 A HA 0.663 4.983 4.320 0.001 0.000 0.293 495 A C -1.368 176.122 177.584 -0.157 0.000 1.075 495 A CA -0.733 51.200 52.037 -0.172 0.000 0.680 495 A CB 1.080 19.983 19.000 -0.162 0.000 1.279 495 A HN 0.700 nan 8.150 nan 0.000 0.411 496 E N 0.703 120.836 120.200 -0.113 0.000 2.129 496 E HA 0.537 4.888 4.350 0.001 0.000 0.268 496 E C -0.336 176.232 176.600 -0.054 0.000 0.900 496 E CA -0.542 55.807 56.400 -0.084 0.000 0.755 496 E CB 1.955 31.613 29.700 -0.069 0.000 1.117 496 E HN 0.796 nan 8.360 nan 0.000 0.410 497 A N 3.703 126.500 122.820 -0.039 0.000 2.306 497 A HA 0.585 4.905 4.320 0.001 0.000 0.314 497 A C -0.518 177.063 177.584 -0.006 0.000 1.164 497 A CA -0.547 51.481 52.037 -0.014 0.000 0.822 497 A CB 0.345 19.345 19.000 0.001 0.000 1.130 497 A HN 0.508 nan 8.150 nan 0.000 0.496 498 I N 1.112 121.682 120.570 0.001 0.000 2.433 498 I HA 0.590 4.761 4.170 0.001 0.000 0.292 498 I C 1.026 177.148 176.117 0.008 0.000 1.001 498 I CA 0.627 61.928 61.300 0.002 0.000 1.119 498 I CB 1.762 39.762 38.000 0.000 0.000 1.289 498 I HN 1.100 nan 8.210 nan 0.000 0.438 499 G N 4.987 113.791 108.800 0.006 0.000 2.160 499 G HA2 -0.203 3.757 3.960 0.001 0.000 0.244 499 G HA3 -0.203 3.757 3.960 0.001 0.000 0.244 499 G C 0.327 175.233 174.900 0.010 0.000 1.022 499 G CA -0.287 44.817 45.100 0.006 0.000 0.741 499 G HN 0.511 nan 8.290 nan 0.000 0.508 506 N N -0.054 118.646 118.700 -0.001 0.000 2.205 506 N HA 0.442 5.182 4.740 0.001 0.000 0.201 506 N C 0.921 176.430 175.510 -0.002 0.000 1.128 506 N CA 0.623 53.673 53.050 -0.001 0.000 0.867 506 N CB -0.003 38.483 38.487 -0.001 0.000 0.996 506 N HN 0.538 nan 8.380 nan 0.000 0.503 507 R N 0.643 121.142 120.500 -0.001 0.000 2.539 507 R HA 0.683 5.024 4.340 0.001 0.000 0.275 507 R C 0.577 176.875 176.300 -0.002 0.000 1.077 507 R CA 0.153 56.252 56.100 -0.001 0.000 1.097 507 R CB -0.506 29.794 30.300 0.000 0.000 1.018 507 R HN 0.903 nan 8.270 nan 0.000 0.483 508 V N -0.619 119.292 119.914 -0.005 0.000 2.539 508 V HA 0.827 4.947 4.120 0.001 0.000 0.292 508 V C -0.087 176.002 176.094 -0.009 0.000 1.045 508 V CA -0.536 61.758 62.300 -0.010 0.000 0.945 508 V CB 1.873 33.686 31.823 -0.018 0.000 0.993 508 V HN 0.827 nan 8.190 nan 0.000 0.464 509 T N 3.613 118.160 114.554 -0.012 0.000 2.841 509 T HA 0.460 4.810 4.350 0.001 0.000 0.285 509 T C -0.391 174.291 174.700 -0.030 0.000 0.991 509 T CA -0.587 61.509 62.100 -0.006 0.000 0.966 509 T CB 1.452 70.326 68.868 0.009 0.000 0.962 509 T HN 0.818 nan 8.240 nan 0.000 0.438 510 K N 2.842 123.217 120.400 -0.041 0.000 2.339 510 K HA 0.469 4.789 4.320 0.001 0.000 0.286 510 K C -0.008 176.536 176.600 -0.093 0.000 1.050 510 K CA -0.256 55.953 56.287 -0.130 0.000 0.956 510 K CB 0.134 32.525 32.500 -0.182 0.000 0.990 510 K HN 0.532 nan 8.250 nan 0.000 0.475 511 V N -0.056 119.776 119.914 -0.136 0.000 3.156 511 V HA 0.929 5.049 4.120 0.001 0.000 0.311 511 V C -0.943 175.097 176.094 -0.089 0.000 1.208 511 V CA -1.256 61.018 62.300 -0.043 0.000 1.063 511 V CB 1.816 33.629 31.823 -0.016 0.000 1.098 511 V HN 0.665 nan 8.190 nan 0.000 0.452 512 A N 0.640 123.463 122.820 0.005 0.000 2.331 512 A HA 0.861 5.182 4.320 0.001 0.000 0.320 512 A C -0.826 176.737 177.584 -0.035 0.000 1.138 512 A CA -0.660 51.379 52.037 0.003 0.000 0.790 512 A CB 1.550 20.599 19.000 0.083 0.000 1.206 512 A HN 1.317 nan 8.150 nan 0.000 0.470 513 V N 3.383 123.255 119.914 -0.070 0.000 2.409 513 V HA 0.319 4.439 4.120 0.001 0.000 0.291 513 V C -0.072 175.991 176.094 -0.053 0.000 1.020 513 V CA -0.620 61.630 62.300 -0.083 0.000 0.848 513 V CB 1.482 33.186 31.823 -0.199 0.000 0.990 513 V HN 0.905 nan 8.190 nan 0.000 0.430 514 K N 6.564 126.959 120.400 -0.010 0.000 2.143 514 K HA 0.851 5.171 4.320 0.001 0.000 0.272 514 K C -0.366 176.282 176.600 0.080 0.000 1.001 514 K CA -0.400 55.897 56.287 0.017 0.000 0.915 514 K CB 1.629 34.126 32.500 -0.005 0.000 1.047 514 K HN 0.820 nan 8.250 nan 0.000 0.458 515 M N 0.132 119.787 119.600 0.091 0.000 2.880 515 M HA 0.416 4.897 4.480 0.001 0.000 0.269 515 M C -1.686 174.663 176.300 0.083 0.000 1.248 515 M CA -1.097 54.293 55.300 0.151 0.000 0.821 515 M CB 1.008 33.790 32.600 0.302 0.000 1.650 515 M HN 0.316 nan 8.290 nan 0.000 0.479 516 L N 1.818 123.081 121.223 0.067 0.000 2.399 516 L HA 0.508 4.848 4.340 0.001 0.000 0.266 516 L C 0.156 177.049 176.870 0.039 0.000 1.114 516 L CA -0.727 54.132 54.840 0.031 0.000 0.804 516 L CB 1.050 43.111 42.059 0.003 0.000 1.146 516 L HN 0.667 nan 8.230 nan 0.000 0.451 517 K N 0.330 120.744 120.400 0.023 0.000 2.102 517 K HA 0.169 4.489 4.320 0.001 0.000 0.244 517 K C 1.101 177.709 176.600 0.013 0.000 1.021 517 K CA -0.251 56.050 56.287 0.022 0.000 0.913 517 K CB 0.900 33.409 32.500 0.014 0.000 1.062 517 K HN 0.664 nan 8.250 nan 0.000 0.485 518 S N 0.267 115.975 115.700 0.013 0.000 2.469 518 S HA -0.149 4.321 4.470 0.001 0.000 0.238 518 S C 0.930 175.528 174.600 -0.003 0.000 0.998 518 S CA 1.540 59.743 58.200 0.005 0.000 0.957 518 S CB -0.484 62.721 63.200 0.008 0.000 0.764 518 S HN 0.729 nan 8.310 nan 0.000 0.514 519 D N 1.742 122.140 120.400 -0.003 0.000 2.339 519 D HA 0.438 5.078 4.640 0.001 0.000 0.217 519 D C 0.652 176.945 176.300 -0.012 0.000 1.050 519 D CA 0.172 54.168 54.000 -0.007 0.000 0.856 519 D CB -0.277 40.520 40.800 -0.005 0.000 0.922 519 D HN 0.482 nan 8.370 nan 0.000 0.518 520 A N 0.712 123.524 122.820 -0.012 0.000 2.507 520 A HA 0.453 4.773 4.320 0.001 0.000 0.235 520 A C 0.927 178.496 177.584 -0.026 0.000 1.070 520 A CA 0.258 52.285 52.037 -0.018 0.000 0.768 520 A CB -0.002 18.988 19.000 -0.017 0.000 1.011 520 A HN 0.370 nan 8.150 nan 0.000 0.502 521 T N -1.464 113.073 114.554 -0.028 0.000 2.922 521 T HA 0.473 4.824 4.350 0.001 0.000 0.281 521 T C 0.801 175.477 174.700 -0.040 0.000 1.005 521 T CA 0.180 62.260 62.100 -0.033 0.000 0.982 521 T CB 1.151 70.001 68.868 -0.029 0.000 1.158 521 T HN 0.605 nan 8.240 nan 0.000 0.566 522 E N 0.338 120.512 120.200 -0.045 0.000 2.110 522 E HA -0.136 4.214 4.350 0.001 0.000 0.193 522 E C 2.014 178.589 176.600 -0.042 0.000 0.988 522 E CA 1.460 57.830 56.400 -0.050 0.000 0.804 522 E CB -0.180 29.488 29.700 -0.052 0.000 0.745 522 E HN 0.702 nan 8.360 nan 0.000 0.458 523 K N -0.009 120.369 120.400 -0.036 0.000 2.148 523 K HA -0.161 4.160 4.320 0.001 0.000 0.204 523 K C 1.123 177.703 176.600 -0.034 0.000 1.050 523 K CA 1.547 57.814 56.287 -0.033 0.000 0.942 523 K CB -0.010 32.472 32.500 -0.030 0.000 0.724 523 K HN 0.113 nan 8.250 nan 0.000 0.446 524 D N 0.985 121.365 120.400 -0.033 0.000 2.144 524 D HA -0.152 4.488 4.640 0.001 0.000 0.200 524 D C 1.824 178.104 176.300 -0.034 0.000 0.978 524 D CA 0.659 54.640 54.000 -0.031 0.000 0.833 524 D CB -0.064 40.720 40.800 -0.026 0.000 0.961 524 D HN 0.166 nan 8.370 nan 0.000 0.470 525 L N 0.530 121.730 121.223 -0.038 0.000 2.027 525 L HA -0.086 4.254 4.340 0.001 0.000 0.206 525 L C 2.247 179.091 176.870 -0.043 0.000 1.074 525 L CA 1.593 56.408 54.840 -0.042 0.000 0.745 525 L CB -0.973 41.055 42.059 -0.051 0.000 0.898 525 L HN -0.110 nan 8.230 nan 0.000 0.433 526 S N -0.760 114.915 115.700 -0.041 0.000 2.387 526 S HA -0.221 4.249 4.470 0.001 0.000 0.230 526 S C 1.689 176.263 174.600 -0.042 0.000 1.035 526 S CA 1.746 59.923 58.200 -0.039 0.000 1.014 526 S CB -0.479 62.700 63.200 -0.035 0.000 0.836 526 S HN 0.622 nan 8.310 nan 0.000 0.466 527 D N 0.708 121.081 120.400 -0.044 0.000 2.123 527 D HA -0.016 4.624 4.640 0.001 0.000 0.200 527 D C 1.845 178.111 176.300 -0.057 0.000 0.976 527 D CA 0.636 54.606 54.000 -0.050 0.000 0.831 527 D CB -0.525 40.247 40.800 -0.047 0.000 0.974 527 D HN 0.349 nan 8.370 nan 0.000 0.469 528 L N 0.870 122.062 121.223 -0.050 0.000 2.083 528 L HA -0.056 4.285 4.340 0.001 0.000 0.209 528 L C 2.015 178.847 176.870 -0.063 0.000 1.083 528 L CA 1.298 56.106 54.840 -0.053 0.000 0.752 528 L CB -0.438 41.599 42.059 -0.036 0.000 0.899 528 L HN -0.003 nan 8.230 nan 0.000 0.433 529 I N -0.906 119.630 120.570 -0.056 0.000 2.202 529 I HA -0.260 3.910 4.170 0.001 0.000 0.242 529 I C 2.531 178.609 176.117 -0.064 0.000 1.091 529 I CA 1.292 62.557 61.300 -0.058 0.000 1.368 529 I CB -0.686 37.287 38.000 -0.045 0.000 1.058 529 I HN 0.380 nan 8.210 nan 0.000 0.410 530 S N 0.518 116.183 115.700 -0.059 0.000 2.383 530 S HA -0.296 4.175 4.470 0.001 0.000 0.229 530 S C 1.875 176.428 174.600 -0.078 0.000 1.030 530 S CA 1.713 59.878 58.200 -0.059 0.000 1.002 530 S CB -0.624 62.545 63.200 -0.053 0.000 0.829 530 S HN 0.575 nan 8.310 nan 0.000 0.467 531 E N 1.153 121.295 120.200 -0.097 0.000 2.072 531 E HA -0.175 4.176 4.350 0.001 0.000 0.191 531 E C 2.159 178.669 176.600 -0.151 0.000 0.985 531 E CA 1.186 57.505 56.400 -0.136 0.000 0.801 531 E CB -0.282 29.326 29.700 -0.154 0.000 0.750 531 E HN 0.720 nan 8.360 nan 0.000 0.452 532 M N 0.536 120.052 119.600 -0.140 0.000 2.117 532 M HA -0.173 4.307 4.480 0.001 0.000 0.262 532 M C 1.711 177.905 176.300 -0.176 0.000 1.065 532 M CA 1.619 56.815 55.300 -0.174 0.000 1.114 532 M CB 0.029 32.536 32.600 -0.154 0.000 1.361 532 M HN -0.024 nan 8.290 nan 0.000 0.408 533 E N 0.504 120.633 120.200 -0.118 0.000 2.077 533 E HA -0.234 4.116 4.350 0.001 0.000 0.193 533 E C 1.903 178.468 176.600 -0.057 0.000 0.989 533 E CA 1.742 58.092 56.400 -0.083 0.000 0.800 533 E CB -0.674 28.999 29.700 -0.046 0.000 0.746 533 E HN 0.613 nan 8.360 nan 0.000 0.452 534 M N 0.187 119.757 119.600 -0.051 0.000 2.080 534 M HA -0.136 4.345 4.480 0.001 0.000 0.260 534 M C 2.186 178.504 176.300 0.029 0.000 1.068 534 M CA 1.511 56.805 55.300 -0.010 0.000 1.109 534 M CB -0.232 32.355 32.600 -0.022 0.000 1.342 534 M HN 0.018 nan 8.290 nan 0.000 0.405 535 M N -0.525 119.068 119.600 -0.012 0.000 2.149 535 M HA -0.270 4.210 4.480 0.001 0.000 0.261 535 M C 2.013 178.317 176.300 0.006 0.000 1.064 535 M CA 1.773 57.105 55.300 0.055 0.000 1.102 535 M CB -0.522 32.037 32.600 -0.069 0.000 1.369 535 M HN 0.269 nan 8.290 nan 0.000 0.408 536 K N -0.292 120.053 120.400 -0.092 0.000 2.057 536 K HA -0.075 4.245 4.320 0.001 0.000 0.206 536 K C 1.941 178.591 176.600 0.083 0.000 1.050 536 K CA 1.078 57.335 56.287 -0.050 0.000 0.935 536 K CB -0.046 32.402 32.500 -0.087 0.000 0.715 536 K HN 0.268 nan 8.250 nan 0.000 0.439 537 M N 0.397 120.034 119.600 0.062 0.000 2.254 537 M HA -0.057 4.423 4.480 0.001 0.000 0.265 537 M C 2.096 178.445 176.300 0.082 0.000 1.066 537 M CA 1.389 56.733 55.300 0.072 0.000 1.123 537 M CB -0.519 32.109 32.600 0.047 0.000 1.388 537 M HN 0.146 nan 8.290 nan 0.000 0.425 538 I N -0.461 120.171 120.570 0.104 0.000 2.353 538 I HA -0.001 4.169 4.170 0.001 0.000 0.248 538 I C 1.280 177.510 176.117 0.187 0.000 1.119 538 I CA 0.714 62.078 61.300 0.106 0.000 1.417 538 I CB -0.475 37.610 38.000 0.143 0.000 1.078 538 I HN 0.424 nan 8.210 nan 0.000 0.421 539 G N 1.213 110.147 108.800 0.223 0.000 2.710 539 G HA2 -0.181 3.779 3.960 0.001 0.000 0.668 539 G HA3 -0.181 3.779 3.960 0.001 0.000 0.668 539 G C -0.569 174.482 174.900 0.252 0.000 1.320 539 G CA -0.805 44.456 45.100 0.269 0.000 0.860 539 G HN 0.172 nan 8.290 nan 0.000 0.538 540 K N 0.318 120.810 120.400 0.153 0.000 2.144 540 K HA 0.609 4.929 4.320 0.001 0.000 0.270 540 K C -0.028 176.400 176.600 -0.286 0.000 1.005 540 K CA -0.621 55.663 56.287 -0.004 0.000 0.932 540 K CB 1.179 33.693 32.500 0.024 0.000 1.021 540 K HN 0.717 nan 8.250 nan 0.000 0.462 541 H N 0.394 119.195 119.070 -0.449 0.000 3.123 541 H HA 0.107 4.663 4.556 0.001 0.000 0.346 541 H C 0.281 175.411 175.328 -0.330 0.000 1.138 541 H CA 0.079 55.759 56.048 -0.613 0.000 1.273 541 H CB 1.479 30.534 29.762 -1.178 0.000 1.926 541 H HN 0.606 nan 8.280 nan 0.000 0.524 542 K N 2.975 122.925 120.400 -0.750 0.000 2.160 542 K HA -0.153 4.167 4.320 0.001 0.000 0.206 542 K C 0.919 177.420 176.600 -0.164 0.000 1.047 542 K CA 2.095 58.149 56.287 -0.389 0.000 0.930 542 K CB -0.726 31.536 32.500 -0.397 0.000 0.720 542 K HN 0.716 nan 8.250 nan 0.000 0.450 543 N N -0.002 118.717 118.700 0.033 0.000 2.320 543 N HA 0.281 5.021 4.740 0.001 0.000 0.237 543 N C -0.160 175.364 175.510 0.024 0.000 1.129 543 N CA 0.069 53.156 53.050 0.062 0.000 0.854 543 N CB 0.088 38.611 38.487 0.061 0.000 1.083 543 N HN 0.743 nan 8.380 nan 0.000 0.504 544 I N -3.933 116.638 120.570 0.002 0.000 2.969 544 I HA 0.507 4.677 4.170 0.001 0.000 0.307 544 I C -0.936 175.220 176.117 0.065 0.000 1.149 544 I CA -1.155 60.122 61.300 -0.038 0.000 1.008 544 I CB 1.688 39.494 38.000 -0.323 0.000 1.232 544 I HN -0.263 nan 8.210 nan 0.000 0.435 545 I N 4.219 124.929 120.570 0.233 0.000 2.452 545 I HA 0.192 4.362 4.170 0.001 0.000 0.287 545 I C 0.002 176.259 176.117 0.233 0.000 1.079 545 I CA 0.247 61.652 61.300 0.176 0.000 1.387 545 I CB -0.092 37.971 38.000 0.105 0.000 1.404 545 I HN 0.651 nan 8.210 nan 0.000 0.522 546 N N 5.626 124.396 118.700 0.117 0.000 2.466 546 N HA 0.310 5.050 4.740 0.001 0.000 0.294 546 N C -0.526 175.020 175.510 0.060 0.000 1.129 546 N CA -0.748 52.370 53.050 0.112 0.000 0.931 546 N CB 2.400 40.934 38.487 0.079 0.000 1.193 546 N HN 0.319 nan 8.380 nan 0.000 0.500 547 L N 1.792 123.017 121.223 0.004 0.000 2.319 547 L HA 0.203 4.543 4.340 0.001 0.000 0.280 547 L C 0.707 177.602 176.870 0.041 0.000 1.099 547 L CA 0.304 55.065 54.840 -0.132 0.000 0.828 547 L CB 0.246 42.012 42.059 -0.488 0.000 1.150 547 L HN 0.540 nan 8.230 nan 0.000 0.442 548 L N 4.598 125.886 121.223 0.108 0.000 2.515 548 L HA 0.518 4.858 4.340 0.001 0.000 0.223 548 L C 0.938 178.043 176.870 0.392 0.000 1.079 548 L CA 0.387 55.385 54.840 0.263 0.000 0.857 548 L CB -0.147 41.998 42.059 0.143 0.000 1.050 548 L HN 0.845 nan 8.230 nan 0.000 0.476 549 G N -0.317 108.657 108.800 0.290 0.000 2.324 549 G HA2 0.551 4.511 3.960 0.001 0.000 0.293 549 G HA3 0.551 4.511 3.960 0.001 0.000 0.293 549 G C -2.193 172.804 174.900 0.162 0.000 1.297 549 G CA 0.015 45.336 45.100 0.367 0.000 0.853 549 G HN 0.109 nan 8.290 nan 0.000 0.535 550 A N -1.675 121.250 122.820 0.176 0.000 2.589 550 A HA 0.641 4.961 4.320 0.001 0.000 0.296 550 A C -0.994 176.658 177.584 0.113 0.000 1.062 550 A CA -0.173 51.930 52.037 0.109 0.000 0.686 550 A CB 1.231 20.261 19.000 0.049 0.000 1.282 550 A HN 1.732 nan 8.150 nan 0.000 0.404 551 C N 2.442 121.804 119.300 0.104 0.000 2.250 551 C HA 0.534 4.994 4.460 0.001 0.000 0.319 551 C C 1.750 176.729 174.990 -0.017 0.000 1.124 551 C CA 0.336 59.393 59.018 0.066 0.000 1.527 551 C CB -0.694 27.120 27.740 0.123 0.000 2.001 551 C HN 0.974 nan 8.230 nan 0.000 0.435 552 T N -1.164 113.387 114.554 -0.005 0.000 3.023 552 T HA 0.075 4.426 4.350 0.001 0.000 0.249 552 T C 0.543 175.221 174.700 -0.036 0.000 1.050 552 T CA 0.397 62.480 62.100 -0.028 0.000 1.088 552 T CB 0.162 69.031 68.868 0.002 0.000 0.946 552 T HN 0.538 nan 8.240 nan 0.000 0.480 553 Q N 1.980 121.769 119.800 -0.018 0.000 2.235 553 Q HA 0.334 4.675 4.340 0.001 0.000 0.250 553 Q C -0.796 175.188 176.000 -0.027 0.000 0.909 553 Q CA 0.014 55.809 55.803 -0.013 0.000 0.910 553 Q CB 0.869 29.610 28.738 0.006 0.000 1.223 553 Q HN 0.519 nan 8.270 nan 0.000 0.432 554 D N 1.115 121.502 120.400 -0.021 0.000 3.082 554 D HA -0.007 4.633 4.640 0.001 0.000 0.234 554 D C 0.267 176.538 176.300 -0.048 0.000 1.159 554 D CA 1.564 55.552 54.000 -0.021 0.000 0.875 554 D CB -0.954 39.843 40.800 -0.006 0.000 0.946 554 D HN 0.988 nan 8.370 nan 0.000 0.411 555 G N -0.125 108.632 108.800 -0.072 0.000 2.343 555 G HA2 0.187 4.148 3.960 0.001 0.000 0.465 555 G HA3 0.187 4.148 3.960 0.001 0.000 0.465 555 G C -2.667 172.111 174.900 -0.204 0.000 1.282 555 G CA -0.712 44.317 45.100 -0.117 0.000 0.996 555 G HN 0.293 nan 8.290 nan 0.000 0.521 556 P HA 0.382 nan 4.420 nan 0.000 0.269 556 P C -0.238 176.731 177.300 -0.552 0.000 1.217 556 P CA -0.269 62.606 63.100 -0.375 0.000 0.783 556 P CB 0.783 32.262 31.700 -0.368 0.000 0.898 557 L N 2.706 123.726 121.223 -0.340 0.000 2.319 557 L HA 0.269 4.610 4.340 0.001 0.000 0.280 557 L C -1.012 175.773 176.870 -0.140 0.000 1.099 557 L CA -0.215 54.488 54.840 -0.228 0.000 0.828 557 L CB -0.547 41.455 42.059 -0.095 0.000 1.150 557 L HN 0.155 nan 8.230 nan 0.000 0.442 558 Y N 4.816 125.109 120.300 -0.013 0.000 2.345 558 Y HA 0.415 4.965 4.550 0.001 0.000 0.331 558 Y C -0.257 175.630 175.900 -0.022 0.000 0.959 558 Y CA -1.250 56.841 58.100 -0.014 0.000 1.204 558 Y CB 1.657 40.114 38.460 -0.006 0.000 1.135 558 Y HN 0.259 nan 8.280 nan 0.000 0.477 559 V N 6.190 126.180 119.914 0.128 0.000 2.320 559 V HA 0.251 4.371 4.120 0.001 0.000 0.265 559 V C 0.362 176.463 176.094 0.013 0.000 1.048 559 V CA -0.551 61.764 62.300 0.026 0.000 0.865 559 V CB -0.113 31.694 31.823 -0.028 0.000 1.043 559 V HN 0.543 nan 8.190 nan 0.000 0.474 560 I N 6.536 127.120 120.570 0.023 0.000 2.379 560 I HA 0.338 4.508 4.170 0.001 0.000 0.290 560 I C 0.249 176.366 176.117 0.001 0.000 1.063 560 I CA 0.053 61.364 61.300 0.019 0.000 1.351 560 I CB 0.808 38.839 38.000 0.052 0.000 1.410 560 I HN 0.505 nan 8.210 nan 0.000 0.505 561 V N 2.356 122.266 119.914 -0.007 0.000 3.155 561 V HA 0.531 4.652 4.120 0.001 0.000 0.313 561 V C -0.123 175.986 176.094 0.025 0.000 1.162 561 V CA -1.133 61.163 62.300 -0.005 0.000 1.048 561 V CB 1.512 33.309 31.823 -0.043 0.000 1.092 561 V HN 0.614 nan 8.190 nan 0.000 0.447 562 E N 0.392 120.611 120.200 0.033 0.000 2.398 562 E HA 0.173 4.523 4.350 0.001 0.000 0.263 562 E C -1.500 175.154 176.600 0.090 0.000 1.046 562 E CA -0.093 56.341 56.400 0.056 0.000 0.908 562 E CB 0.678 30.398 29.700 0.034 0.000 0.963 562 E HN 0.660 nan 8.360 nan 0.000 0.431 563 Y N 1.029 121.308 120.300 -0.036 0.000 2.308 563 Y HA 0.376 4.926 4.550 0.001 0.000 0.329 563 Y C -0.540 175.335 175.900 -0.043 0.000 1.111 563 Y CA -1.237 56.838 58.100 -0.042 0.000 1.179 563 Y CB 1.128 39.570 38.460 -0.030 0.000 1.201 563 Y HN 0.459 nan 8.280 nan 0.000 0.483 564 A N 4.339 126.829 122.820 -0.550 0.000 2.802 564 A HA 0.381 4.701 4.320 0.001 0.000 0.344 564 A C 0.948 178.076 177.584 -0.760 0.000 1.215 564 A CA 0.032 51.771 52.037 -0.498 0.000 0.821 564 A CB -0.519 18.313 19.000 -0.279 0.000 1.099 564 A HN 0.951 nan 8.150 nan 0.000 0.479 565 S N 1.712 116.849 115.700 -0.938 0.000 2.400 565 S HA -0.250 4.221 4.470 0.001 0.000 0.234 565 S C 1.135 175.579 174.600 -0.260 0.000 1.049 565 S CA 1.865 59.666 58.200 -0.665 0.000 1.039 565 S CB -0.411 62.632 63.200 -0.262 0.000 0.856 565 S HN 0.654 nan 8.310 nan 0.000 0.465 566 K N 2.054 122.344 120.400 -0.184 0.000 2.520 566 K HA 0.394 4.714 4.320 0.001 0.000 0.205 566 K C 1.306 177.895 176.600 -0.018 0.000 1.035 566 K CA 0.192 56.455 56.287 -0.040 0.000 1.188 566 K CB -0.294 32.229 32.500 0.039 0.000 0.894 566 K HN 0.524 nan 8.250 nan 0.000 0.497 567 G N 2.507 111.266 108.800 -0.070 0.000 2.598 567 G HA2 -0.389 3.572 3.960 0.001 0.000 0.269 567 G HA3 -0.389 3.572 3.960 0.001 0.000 0.269 567 G C -0.277 174.626 174.900 0.007 0.000 1.289 567 G CA 0.102 45.197 45.100 -0.008 0.000 0.926 567 G HN 0.630 nan 8.290 nan 0.000 0.567 568 N N -0.566 118.183 118.700 0.080 0.000 2.467 568 N HA 0.418 5.158 4.740 0.001 0.000 0.262 568 N C 1.281 176.850 175.510 0.097 0.000 1.234 568 N CA 0.064 53.174 53.050 0.101 0.000 0.952 568 N CB 0.906 39.498 38.487 0.176 0.000 1.158 568 N HN 0.931 nan 8.380 nan 0.000 0.463 569 L N 0.327 121.599 121.223 0.081 0.000 2.191 569 L HA -0.002 4.338 4.340 0.001 0.000 0.212 569 L C 2.352 179.324 176.870 0.170 0.000 1.103 569 L CA 1.552 56.453 54.840 0.102 0.000 0.769 569 L CB -0.675 41.424 42.059 0.066 0.000 0.908 569 L HN 0.791 nan 8.230 nan 0.000 0.438 570 R N -0.646 119.942 120.500 0.146 0.000 2.066 570 R HA -0.126 4.214 4.340 0.001 0.000 0.232 570 R C 1.992 178.368 176.300 0.127 0.000 1.131 570 R CA 1.496 57.680 56.100 0.141 0.000 0.955 570 R CB -0.093 30.289 30.300 0.137 0.000 0.851 570 R HN 0.424 nan 8.270 nan 0.000 0.432 571 E N -0.095 120.181 120.200 0.127 0.000 2.072 571 E HA -0.227 4.123 4.350 0.001 0.000 0.191 571 E C 1.769 178.442 176.600 0.122 0.000 0.985 571 E CA 1.004 57.467 56.400 0.106 0.000 0.801 571 E CB -0.640 29.120 29.700 0.099 0.000 0.750 571 E HN 0.428 nan 8.360 nan 0.000 0.452 572 Y N 1.904 122.216 120.300 0.019 0.000 2.081 572 Y HA -0.241 4.310 4.550 0.001 0.000 0.280 572 Y C 2.271 178.169 175.900 -0.003 0.000 1.163 572 Y CA 1.665 59.768 58.100 0.005 0.000 1.135 572 Y CB -0.433 38.028 38.460 0.001 0.000 0.970 572 Y HN -0.076 nan 8.280 nan 0.000 0.498 573 L N -0.176 121.110 121.223 0.105 0.000 2.017 573 L HA -0.278 4.062 4.340 0.001 0.000 0.208 573 L C 2.575 179.405 176.870 -0.066 0.000 1.073 573 L CA 1.811 56.639 54.840 -0.020 0.000 0.745 573 L CB -0.692 41.392 42.059 0.042 0.000 0.894 573 L HN 0.312 nan 8.230 nan 0.000 0.432 574 Q N -0.315 119.476 119.800 -0.014 0.000 2.124 574 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 574 Q C 2.278 178.252 176.000 -0.043 0.000 0.977 574 Q CA 1.476 57.268 55.803 -0.018 0.000 0.850 574 Q CB -0.248 28.500 28.738 0.017 0.000 0.901 574 Q HN 0.550 nan 8.270 nan 0.000 0.429 575 A N 0.735 123.521 122.820 -0.056 0.000 2.209 575 A HA -0.079 4.242 4.320 0.001 0.000 0.212 575 A C 1.312 178.827 177.584 -0.115 0.000 1.158 575 A CA 0.701 52.697 52.037 -0.069 0.000 0.742 575 A CB -0.005 18.963 19.000 -0.054 0.000 0.790 575 A HN 0.153 nan 8.150 nan 0.000 0.472 576 R N -0.709 119.693 120.500 -0.163 0.000 2.652 576 R HA 0.226 4.567 4.340 0.001 0.000 0.372 576 R C 0.275 176.499 176.300 -0.125 0.000 1.104 576 R CA -0.341 55.650 56.100 -0.182 0.000 1.072 576 R CB 0.448 30.552 30.300 -0.326 0.000 1.367 576 R HN 0.350 nan 8.270 nan 0.000 0.577 595 L N 1.870 123.052 121.223 -0.068 0.000 2.436 595 L HA 0.735 5.075 4.340 0.001 0.000 0.265 595 L C 1.319 178.184 176.870 -0.008 0.000 1.168 595 L CA -0.195 54.627 54.840 -0.031 0.000 0.815 595 L CB 1.595 43.635 42.059 -0.032 0.000 1.109 595 L HN 0.912 nan 8.230 nan 0.000 0.462 596 S N 0.005 115.712 115.700 0.012 0.000 2.713 596 S HA 0.298 4.768 4.470 0.001 0.000 0.283 596 S C 0.962 175.588 174.600 0.043 0.000 1.161 596 S CA -0.487 57.725 58.200 0.021 0.000 0.999 596 S CB 1.618 64.830 63.200 0.021 0.000 1.039 596 S HN 0.560 nan 8.310 nan 0.000 0.548 597 S N 0.811 116.541 115.700 0.050 0.000 2.374 597 S HA -0.137 4.334 4.470 0.001 0.000 0.227 597 S C 1.741 176.401 174.600 0.099 0.000 1.037 597 S CA 1.430 59.680 58.200 0.083 0.000 1.024 597 S CB -0.477 62.755 63.200 0.054 0.000 0.861 597 S HN 0.735 nan 8.310 nan 0.000 0.456 598 K N 0.760 121.199 120.400 0.065 0.000 2.057 598 K HA -0.107 4.213 4.320 0.001 0.000 0.206 598 K C 1.635 178.279 176.600 0.074 0.000 1.050 598 K CA 1.321 57.645 56.287 0.062 0.000 0.935 598 K CB -0.180 32.341 32.500 0.036 0.000 0.715 598 K HN 0.212 nan 8.250 nan 0.000 0.439 599 D N 1.049 121.488 120.400 0.064 0.000 2.133 599 D HA -0.192 4.449 4.640 0.001 0.000 0.195 599 D C 1.939 178.281 176.300 0.070 0.000 0.997 599 D CA 1.047 55.089 54.000 0.069 0.000 0.840 599 D CB -0.087 40.749 40.800 0.061 0.000 0.947 599 D HN 0.209 nan 8.370 nan 0.000 0.452 600 L N 0.594 121.853 121.223 0.059 0.000 2.027 600 L HA -0.136 4.204 4.340 0.001 0.000 0.206 600 L C 2.700 179.600 176.870 0.049 0.000 1.074 600 L CA 0.863 55.693 54.840 -0.017 0.000 0.745 600 L CB -0.653 41.386 42.059 -0.033 0.000 0.898 600 L HN 0.012 nan 8.230 nan 0.000 0.433 601 V N -3.874 116.166 119.914 0.209 0.000 2.427 601 V HA -0.222 3.899 4.120 0.001 0.000 0.248 601 V C 2.628 178.849 176.094 0.212 0.000 1.051 601 V CA 1.846 64.307 62.300 0.269 0.000 1.048 601 V CB -0.833 31.120 31.823 0.216 0.000 0.666 601 V HN 0.402 nan 8.190 nan 0.000 0.456 602 S N -0.251 115.543 115.700 0.157 0.000 2.359 602 S HA -0.249 4.221 4.470 0.001 0.000 0.224 602 S C 2.031 176.755 174.600 0.207 0.000 1.035 602 S CA 2.156 60.464 58.200 0.180 0.000 1.018 602 S CB -0.816 62.456 63.200 0.121 0.000 0.876 602 S HN 0.750 nan 8.310 nan 0.000 0.448 603 C N 1.571 120.949 119.300 0.131 0.000 2.413 603 C HA 0.022 4.482 4.460 0.001 0.000 0.276 603 C C 3.118 178.194 174.990 0.144 0.000 1.248 603 C CA 0.726 59.801 59.018 0.095 0.000 1.742 603 C CB -1.772 25.989 27.740 0.036 0.000 2.017 603 C HN 0.750 nan 8.230 nan 0.000 0.481 604 A N -0.953 121.974 122.820 0.179 0.000 1.930 604 A HA -0.184 4.136 4.320 0.001 0.000 0.217 604 A C 1.969 179.803 177.584 0.418 0.000 1.175 604 A CA 1.663 53.883 52.037 0.304 0.000 0.627 604 A CB -0.870 18.311 19.000 0.302 0.000 0.815 604 A HN 0.664 nan 8.150 nan 0.000 0.443 605 Y N 0.669 121.093 120.300 0.208 0.000 2.114 605 Y HA -0.244 4.306 4.550 0.001 0.000 0.284 605 Y C 2.510 178.480 175.900 0.117 0.000 1.143 605 Y CA 2.216 60.410 58.100 0.157 0.000 1.135 605 Y CB -0.673 37.854 38.460 0.112 0.000 0.980 605 Y HN 0.436 nan 8.280 nan 0.000 0.499 606 Q N -0.632 119.172 119.800 0.007 0.000 2.077 606 Q HA -0.209 4.132 4.340 0.001 0.000 0.206 606 Q C 2.332 178.282 176.000 -0.083 0.000 0.989 606 Q CA 2.324 58.067 55.803 -0.100 0.000 0.853 606 Q CB -0.563 28.185 28.738 0.015 0.000 0.907 606 Q HN 0.415 nan 8.270 nan 0.000 0.418 607 V N 0.967 120.904 119.914 0.037 0.000 2.332 607 V HA -0.297 3.823 4.120 0.001 0.000 0.248 607 V C 2.265 178.306 176.094 -0.089 0.000 1.055 607 V CA 1.881 64.223 62.300 0.069 0.000 1.038 607 V CB -0.967 31.030 31.823 0.291 0.000 0.651 607 V HN 0.414 nan 8.190 nan 0.000 0.450 608 A N -0.292 122.448 122.820 -0.134 0.000 1.930 608 A HA -0.171 4.149 4.320 0.001 0.000 0.217 608 A C 2.385 179.754 177.584 -0.358 0.000 1.175 608 A CA 1.438 53.234 52.037 -0.402 0.000 0.627 608 A CB -0.427 18.412 19.000 -0.268 0.000 0.815 608 A HN 0.491 nan 8.150 nan 0.000 0.443 609 R N -0.823 119.477 120.500 -0.333 0.000 2.070 609 R HA -0.122 4.218 4.340 0.001 0.000 0.233 609 R C 2.447 178.531 176.300 -0.361 0.000 1.137 609 R CA 1.293 57.202 56.100 -0.318 0.000 0.945 609 R CB -0.853 29.250 30.300 -0.328 0.000 0.845 609 R HN 0.522 nan 8.270 nan 0.000 0.430 610 G N 1.249 109.863 108.800 -0.311 0.000 2.469 610 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 610 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 610 G C 1.422 176.076 174.900 -0.410 0.000 1.150 610 G CA 0.731 45.615 45.100 -0.361 0.000 0.763 610 G HN 0.087 nan 8.290 nan 0.000 0.561 611 M N 0.436 119.735 119.600 -0.503 0.000 2.175 611 M HA 0.023 4.503 4.480 0.001 0.000 0.264 611 M C 2.255 178.153 176.300 -0.670 0.000 1.063 611 M CA 1.092 55.940 55.300 -0.754 0.000 1.119 611 M CB -1.039 30.660 32.600 -1.502 0.000 1.377 611 M HN 0.503 nan 8.290 nan 0.000 0.415 612 E N -0.500 119.396 120.200 -0.507 0.000 2.077 612 E HA -0.257 4.093 4.350 0.001 0.000 0.193 612 E C 2.063 178.525 176.600 -0.229 0.000 0.989 612 E CA 1.320 57.569 56.400 -0.252 0.000 0.800 612 E CB -0.215 29.395 29.700 -0.149 0.000 0.746 612 E HN 0.469 nan 8.360 nan 0.000 0.452 613 Y N 1.250 121.290 120.300 -0.432 0.000 2.089 613 Y HA -0.209 4.341 4.550 0.001 0.000 0.282 613 Y C 2.089 177.808 175.900 -0.300 0.000 1.139 613 Y CA 1.864 59.713 58.100 -0.418 0.000 1.123 613 Y CB -0.437 37.562 38.460 -0.768 0.000 0.980 613 Y HN 0.014 nan 8.280 nan 0.000 0.493 614 L N -0.135 120.923 121.223 -0.276 0.000 2.021 614 L HA -0.334 4.006 4.340 0.001 0.000 0.215 614 L C 2.756 179.534 176.870 -0.154 0.000 1.074 614 L CA 1.508 56.202 54.840 -0.244 0.000 0.760 614 L CB -1.124 40.820 42.059 -0.192 0.000 0.889 614 L HN 0.395 nan 8.230 nan 0.000 0.433 615 A N -0.030 122.719 122.820 -0.119 0.000 1.933 615 A HA -0.208 4.112 4.320 0.001 0.000 0.218 615 A C 2.492 179.933 177.584 -0.239 0.000 1.175 615 A CA 1.920 53.919 52.037 -0.064 0.000 0.628 615 A CB -0.653 18.312 19.000 -0.058 0.000 0.814 615 A HN 0.558 nan 8.150 nan 0.000 0.444 616 S N -0.669 114.874 115.700 -0.262 0.000 2.423 616 S HA -0.046 4.425 4.470 0.001 0.000 0.231 616 S C 1.311 175.759 174.600 -0.253 0.000 1.014 616 S CA 1.073 59.120 58.200 -0.254 0.000 0.965 616 S CB -0.121 62.928 63.200 -0.252 0.000 0.785 616 S HN 0.382 nan 8.310 nan 0.000 0.495 617 K N 1.169 121.382 120.400 -0.311 0.000 2.520 617 K HA 0.234 4.555 4.320 0.001 0.000 0.205 617 K C 0.018 176.574 176.600 -0.073 0.000 1.035 617 K CA -0.098 56.046 56.287 -0.239 0.000 1.188 617 K CB -0.010 32.275 32.500 -0.359 0.000 0.894 617 K HN 0.277 nan 8.250 nan 0.000 0.497 618 K N -0.854 119.547 120.400 0.001 0.000 3.274 618 K HA -0.195 4.126 4.320 0.001 0.000 0.300 618 K C 0.027 176.751 176.600 0.207 0.000 1.230 618 K CA 0.565 56.947 56.287 0.159 0.000 0.884 618 K CB -2.626 29.922 32.500 0.080 0.000 1.242 618 K HN 0.373 nan 8.250 nan 0.000 0.467 619 C N 1.593 121.006 119.300 0.188 0.000 2.303 619 C HA 0.530 4.990 4.460 0.001 0.000 0.341 619 C C 0.776 175.792 174.990 0.044 0.000 1.244 619 C CA -0.817 58.261 59.018 0.099 0.000 1.765 619 C CB -0.529 27.259 27.740 0.079 0.000 2.379 619 C HN 0.290 nan 8.230 nan 0.000 0.530 620 I N 7.656 128.180 120.570 -0.078 0.000 2.307 620 I HA 0.184 4.354 4.170 0.001 0.000 0.289 620 I C 1.472 177.625 176.117 0.058 0.000 1.021 620 I CA -0.306 60.928 61.300 -0.110 0.000 1.224 620 I CB 0.666 38.562 38.000 -0.174 0.000 1.376 620 I HN 0.821 nan 8.210 nan 0.000 0.470 621 H N 7.596 126.701 119.070 0.058 0.000 2.357 621 H HA -0.042 4.515 4.556 0.001 0.000 0.301 621 H C 1.040 176.413 175.328 0.075 0.000 1.082 621 H CA 1.679 57.786 56.048 0.098 0.000 1.342 621 H CB 0.422 30.268 29.762 0.140 0.000 1.389 621 H HN 0.588 nan 8.280 nan 0.000 0.511 622 R N -0.470 120.231 120.500 0.335 0.000 3.994 622 R HA -0.197 4.144 4.340 0.001 0.000 0.403 622 R C -0.486 176.008 176.300 0.324 0.000 1.126 622 R CA 1.147 57.410 56.100 0.273 0.000 1.143 622 R CB -1.507 28.743 30.300 -0.084 0.000 1.695 622 R HN 0.347 nan 8.270 nan 0.000 0.555 623 D N -0.245 120.439 120.400 0.474 0.000 3.629 623 D HA 0.085 4.725 4.640 0.001 0.000 0.306 623 D C -1.144 175.209 176.300 0.088 0.000 1.431 623 D CA -0.443 53.733 54.000 0.294 0.000 0.748 623 D CB 0.225 41.164 40.800 0.232 0.000 1.315 623 D HN 0.059 nan 8.370 nan 0.000 0.667 624 L N 1.723 122.916 121.223 -0.050 0.000 2.418 624 L HA 0.660 5.001 4.340 0.001 0.000 0.274 624 L C -0.465 176.433 176.870 0.048 0.000 1.135 624 L CA 0.402 55.126 54.840 -0.192 0.000 0.870 624 L CB 0.311 42.386 42.059 0.026 0.000 1.154 624 L HN 0.256 nan 8.230 nan 0.000 0.462 625 A N 3.995 126.802 122.820 -0.022 0.000 2.612 625 A HA 0.706 5.027 4.320 0.001 0.000 0.293 625 A C 0.571 178.210 177.584 0.092 0.000 1.075 625 A CA -0.169 51.867 52.037 -0.002 0.000 0.680 625 A CB 0.561 19.201 19.000 -0.600 0.000 1.279 625 A HN 1.024 nan 8.150 nan 0.000 0.411 626 A N 0.950 123.888 122.820 0.198 0.000 1.917 626 A HA -0.204 4.116 4.320 0.001 0.000 0.219 626 A C 2.006 179.664 177.584 0.123 0.000 1.182 626 A CA 2.280 54.417 52.037 0.166 0.000 0.633 626 A CB -0.731 18.389 19.000 0.200 0.000 0.819 626 A HN 1.158 nan 8.150 nan 0.000 0.448 627 R N -0.658 119.886 120.500 0.073 0.000 2.127 627 R HA -0.104 4.237 4.340 0.001 0.000 0.238 627 R C 0.697 177.099 176.300 0.170 0.000 1.134 627 R CA 1.701 57.837 56.100 0.060 0.000 0.975 627 R CB -0.597 29.659 30.300 -0.073 0.000 0.865 627 R HN 0.378 nan 8.270 nan 0.000 0.447 628 N N 0.648 119.447 118.700 0.165 0.000 2.314 628 N HA 0.106 4.847 4.740 0.001 0.000 0.200 628 N C -0.962 174.709 175.510 0.269 0.000 1.135 628 N CA 0.185 53.437 53.050 0.337 0.000 0.835 628 N CB 1.057 39.723 38.487 0.299 0.000 0.989 628 N HN 0.008 nan 8.380 nan 0.000 0.478 629 V N 1.941 121.961 119.914 0.177 0.000 2.409 629 V HA 0.418 4.538 4.120 0.001 0.000 0.291 629 V C 0.074 176.197 176.094 0.048 0.000 1.020 629 V CA -0.741 61.619 62.300 0.099 0.000 0.848 629 V CB 2.023 33.893 31.823 0.078 0.000 0.990 629 V HN -0.029 nan 8.190 nan 0.000 0.430 630 L N 4.845 126.057 121.223 -0.018 0.000 2.344 630 L HA 0.743 5.084 4.340 0.001 0.000 0.272 630 L C -0.585 176.202 176.870 -0.138 0.000 1.035 630 L CA -0.949 53.842 54.840 -0.081 0.000 0.807 630 L CB 1.972 43.947 42.059 -0.140 0.000 1.237 630 L HN 0.320 nan 8.230 nan 0.000 0.442 631 V N -0.098 119.696 119.914 -0.200 0.000 2.495 631 V HA 0.418 4.538 4.120 0.001 0.000 0.298 631 V C 0.360 176.309 176.094 -0.241 0.000 1.031 631 V CA -0.660 61.468 62.300 -0.286 0.000 0.871 631 V CB 1.721 33.203 31.823 -0.569 0.000 0.988 631 V HN 0.935 nan 8.190 nan 0.000 0.432 632 T N 0.328 114.762 114.554 -0.200 0.000 2.824 632 T HA 0.284 4.635 4.350 0.001 0.000 0.277 632 T C 0.997 175.622 174.700 -0.126 0.000 0.975 632 T CA -0.121 61.875 62.100 -0.174 0.000 0.966 632 T CB 1.195 69.990 68.868 -0.122 0.000 1.054 632 T HN 0.624 nan 8.240 nan 0.000 0.533 633 E N 0.117 120.262 120.200 -0.093 0.000 2.267 633 E HA -0.150 4.201 4.350 0.001 0.000 0.197 633 E C 0.720 177.314 176.600 -0.011 0.000 0.998 633 E CA 1.369 57.749 56.400 -0.034 0.000 0.830 633 E CB -0.358 29.340 29.700 -0.003 0.000 0.751 633 E HN 0.650 nan 8.360 nan 0.000 0.491 634 D N 0.172 120.558 120.400 -0.024 0.000 2.525 634 D HA 0.081 4.721 4.640 0.001 0.000 0.229 634 D C -0.334 175.955 176.300 -0.018 0.000 1.202 634 D CA -0.091 53.903 54.000 -0.010 0.000 0.828 634 D CB 0.017 40.811 40.800 -0.010 0.000 1.008 634 D HN 0.151 nan 8.370 nan 0.000 0.493 635 N N 0.088 118.765 118.700 -0.039 0.000 2.714 635 N HA -0.153 4.587 4.740 0.001 0.000 0.250 635 N C -0.212 175.235 175.510 -0.105 0.000 1.117 635 N CA 0.315 53.317 53.050 -0.079 0.000 0.719 635 N CB -1.393 37.104 38.487 0.016 0.000 1.081 635 N HN 0.150 nan 8.380 nan 0.000 0.557 636 V N 1.813 121.668 119.914 -0.098 0.000 2.530 636 V HA 0.180 4.301 4.120 0.001 0.000 0.282 636 V C 0.975 177.002 176.094 -0.112 0.000 1.048 636 V CA -0.108 62.142 62.300 -0.083 0.000 0.997 636 V CB 1.353 33.135 31.823 -0.069 0.000 0.987 636 V HN 0.101 nan 8.190 nan 0.000 0.477 637 M N 5.642 125.189 119.600 -0.087 0.000 2.146 637 M HA 0.409 4.889 4.480 0.001 0.000 0.352 637 M C -0.252 176.019 176.300 -0.049 0.000 1.343 637 M CA 0.174 55.426 55.300 -0.081 0.000 1.115 637 M CB 0.284 32.859 32.600 -0.041 0.000 1.657 637 M HN 0.518 nan 8.290 nan 0.000 0.471 638 K N 3.599 123.973 120.400 -0.044 0.000 2.463 638 K HA 0.532 4.853 4.320 0.001 0.000 0.255 638 K C -0.639 175.980 176.600 0.032 0.000 0.942 638 K CA -0.751 55.529 56.287 -0.013 0.000 0.814 638 K CB 2.273 34.758 32.500 -0.024 0.000 1.122 638 K HN 0.506 nan 8.250 nan 0.000 0.425 639 I N 2.477 123.085 120.570 0.063 0.000 2.692 639 I HA 0.125 4.295 4.170 0.001 0.000 0.284 639 I C 0.612 176.911 176.117 0.304 0.000 1.159 639 I CA 0.283 61.678 61.300 0.158 0.000 1.423 639 I CB 0.443 38.518 38.000 0.125 0.000 1.380 639 I HN 0.699 nan 8.210 nan 0.000 0.580 640 A N 3.815 126.833 122.820 0.329 0.000 2.430 640 A HA 0.644 4.964 4.320 0.001 0.000 0.300 640 A C 0.300 178.064 177.584 0.300 0.000 1.124 640 A CA -0.328 51.841 52.037 0.220 0.000 0.766 640 A CB 1.267 20.216 19.000 -0.085 0.000 1.328 640 A HN 0.744 nan 8.150 nan 0.000 0.424 641 D N -1.543 118.854 120.400 -0.005 0.000 2.978 641 D HA -0.234 4.406 4.640 0.001 0.000 0.205 641 D C 0.586 176.629 176.300 -0.428 0.000 1.093 641 D CA 2.127 56.058 54.000 -0.115 0.000 1.006 641 D CB -1.724 39.151 40.800 0.125 0.000 1.116 641 D HN 0.765 nan 8.370 nan 0.000 0.419 642 F N -0.817 118.976 119.950 -0.261 0.000 2.269 642 F HA 0.152 4.680 4.527 0.001 0.000 0.301 642 F C 2.044 177.721 175.800 -0.205 0.000 1.082 642 F CA 1.248 59.060 58.000 -0.312 0.000 1.360 642 F CB -0.722 38.277 39.000 -0.002 0.000 1.041 642 F HN 0.021 nan 8.300 nan 0.000 0.512 643 G N 1.618 110.035 108.800 -0.638 0.000 3.371 643 G HA2 0.251 4.212 3.960 0.001 0.000 0.248 643 G HA3 0.251 4.212 3.960 0.001 0.000 0.248 643 G C 0.435 175.177 174.900 -0.262 0.000 1.161 643 G CA -0.412 44.483 45.100 -0.341 0.000 0.796 643 G HN 0.241 nan 8.290 nan 0.000 0.539 644 L N 0.765 121.831 121.223 -0.261 0.000 2.492 644 L HA 0.326 4.666 4.340 0.001 0.000 0.280 644 L C 1.234 178.022 176.870 -0.136 0.000 1.240 644 L CA -0.389 54.340 54.840 -0.184 0.000 0.831 644 L CB 0.737 42.694 42.059 -0.171 0.000 1.100 644 L HN 0.245 nan 8.230 nan 0.000 0.505 653 Y N 1.416 121.814 120.300 0.163 0.000 2.421 653 Y HA -0.041 4.510 4.550 0.001 0.000 0.292 653 Y C 1.239 177.001 175.900 -0.229 0.000 1.136 653 Y CA 0.905 58.978 58.100 -0.044 0.000 1.255 653 Y CB -0.408 37.987 38.460 -0.108 0.000 0.991 653 Y HN 0.513 nan 8.280 nan 0.000 0.552 654 Y N -0.244 120.153 120.300 0.162 0.000 2.466 654 Y HA 0.152 4.702 4.550 0.000 0.000 0.272 654 Y C 1.126 177.057 175.900 0.052 0.000 1.169 654 Y CA -0.628 57.517 58.100 0.074 0.000 1.285 654 Y CB -0.087 38.399 38.460 0.043 0.000 1.078 654 Y HN -0.180 nan 8.280 nan 0.000 0.523 655 K N 2.198 122.702 120.400 0.173 0.000 2.312 655 K HA 0.137 4.457 4.320 0.001 0.000 0.287 655 K C 0.014 176.656 176.600 0.071 0.000 1.062 655 K CA -0.283 56.067 56.287 0.105 0.000 0.934 655 K CB 0.540 33.088 32.500 0.080 0.000 1.027 655 K HN 0.072 nan 8.250 nan 0.000 0.478 661 R N 0.051 120.606 120.500 0.093 0.000 2.549 661 R HA 0.725 5.065 4.340 0.001 0.000 0.267 661 R C -0.761 175.618 176.300 0.132 0.000 1.045 661 R CA -0.501 55.692 56.100 0.155 0.000 1.115 661 R CB 1.295 31.753 30.300 0.263 0.000 1.121 661 R HN 0.131 nan 8.270 nan 0.000 0.543 662 L N 2.409 123.742 121.223 0.183 0.000 2.280 662 L HA 0.297 4.637 4.340 0.001 0.000 0.287 662 L C -1.805 175.209 176.870 0.240 0.000 1.023 662 L CA -1.927 52.994 54.840 0.136 0.000 0.819 662 L CB 1.852 43.946 42.059 0.058 0.000 1.212 662 L HN 0.305 nan 8.230 nan 0.000 0.420 663 P HA -0.182 nan 4.420 nan 0.000 0.218 663 P C 1.701 179.167 177.300 0.276 0.000 1.146 663 P CA 0.871 64.051 63.100 0.134 0.000 0.813 663 P CB 0.141 31.858 31.700 0.028 0.000 0.778 664 V N -1.874 118.140 119.914 0.167 0.000 2.568 664 V HA -0.248 3.873 4.120 0.001 0.000 0.253 664 V C 1.748 177.916 176.094 0.123 0.000 1.072 664 V CA 1.594 63.928 62.300 0.056 0.000 1.084 664 V CB -1.455 30.297 31.823 -0.119 0.000 0.676 664 V HN 0.131 nan 8.190 nan 0.000 0.469 665 K N -0.953 119.605 120.400 0.263 0.000 2.515 665 K HA -0.053 4.268 4.320 0.001 0.000 0.196 665 K C 1.684 178.403 176.600 0.198 0.000 1.038 665 K CA 1.451 57.860 56.287 0.202 0.000 0.967 665 K CB -0.151 32.442 32.500 0.156 0.000 0.780 665 K HN 0.680 nan 8.250 nan 0.000 0.483 666 W N 0.282 121.665 121.300 0.138 0.000 3.058 666 W HA 0.231 4.891 4.660 0.001 0.000 0.306 666 W C 0.314 177.005 176.519 0.287 0.000 1.188 666 W CA -0.535 56.952 57.345 0.236 0.000 1.651 666 W CB 0.370 29.953 29.460 0.206 0.000 1.051 666 W HN -0.022 nan 8.180 nan 0.000 0.592 667 M N 1.227 121.011 119.600 0.306 0.000 2.238 667 M HA 0.185 4.666 4.480 0.001 0.000 0.350 667 M C 0.658 176.688 176.300 -0.450 0.000 1.321 667 M CA 0.102 55.406 55.300 0.006 0.000 1.097 667 M CB 0.731 33.262 32.600 -0.115 0.000 1.713 667 M HN -0.241 nan 8.290 nan 0.000 0.455 668 A N 5.720 128.148 122.820 -0.654 0.000 2.445 668 A HA 0.264 4.585 4.320 0.001 0.000 0.242 668 A C -1.789 175.155 177.584 -1.068 0.000 1.075 668 A CA -1.274 49.977 52.037 -1.311 0.000 0.777 668 A CB -0.286 18.351 19.000 -0.605 0.000 1.013 668 A HN 0.609 nan 8.150 nan 0.000 0.493 669 P HA -0.248 nan 4.420 nan 0.000 0.214 669 P C 1.465 178.323 177.300 -0.736 0.000 1.163 669 P CA 1.784 64.295 63.100 -0.982 0.000 0.889 669 P CB 0.055 31.394 31.700 -0.601 0.000 0.790 670 E N 0.340 120.271 120.200 -0.448 0.000 2.085 670 E HA -0.225 4.125 4.350 0.001 0.000 0.194 670 E C 1.948 178.328 176.600 -0.366 0.000 0.994 670 E CA 1.971 58.206 56.400 -0.274 0.000 0.801 670 E CB -1.353 28.235 29.700 -0.187 0.000 0.743 670 E HN 0.168 nan 8.360 nan 0.000 0.453 671 A N 1.445 123.939 122.820 -0.543 0.000 1.902 671 A HA -0.099 4.221 4.320 0.001 0.000 0.217 671 A C 2.296 179.549 177.584 -0.552 0.000 1.181 671 A CA 1.545 53.099 52.037 -0.804 0.000 0.623 671 A CB -0.653 17.729 19.000 -1.030 0.000 0.818 671 A HN 0.280 nan 8.150 nan 0.000 0.443 672 L N -1.679 119.201 121.223 -0.571 0.000 2.044 672 L HA 0.009 4.349 4.340 0.001 0.000 0.205 672 L C 2.091 178.744 176.870 -0.363 0.000 1.075 672 L CA 1.850 56.352 54.840 -0.564 0.000 0.747 672 L CB -0.665 40.817 42.059 -0.961 0.000 0.903 672 L HN 0.358 nan 8.230 nan 0.000 0.435 673 F N -0.411 119.367 119.950 -0.286 0.000 2.148 673 F HA 0.031 4.558 4.527 0.000 0.000 0.285 673 F C 2.175 177.891 175.800 -0.139 0.000 1.092 673 F CA 0.710 58.572 58.000 -0.230 0.000 1.218 673 F CB -1.174 37.676 39.000 -0.250 0.000 1.059 673 F HN 0.047 nan 8.300 nan 0.000 0.490 674 D N 0.402 120.833 120.400 0.051 0.000 2.336 674 D HA 0.013 4.654 4.640 0.001 0.000 0.229 674 D C 0.448 176.732 176.300 -0.028 0.000 1.061 674 D CA 0.154 54.156 54.000 0.003 0.000 0.875 674 D CB -0.124 40.667 40.800 -0.015 0.000 0.904 674 D HN 0.224 nan 8.370 nan 0.000 0.525 675 R N 0.194 120.657 120.500 -0.062 0.000 3.610 675 R HA -0.187 4.154 4.340 0.001 0.000 0.274 675 R C -0.157 176.115 176.300 -0.048 0.000 1.123 675 R CA 0.378 56.463 56.100 -0.025 0.000 0.747 675 R CB -2.063 28.300 30.300 0.105 0.000 1.149 675 R HN 0.312 nan 8.270 nan 0.000 0.471 676 I N 1.513 121.971 120.570 -0.186 0.000 2.287 676 I HA 0.142 4.313 4.170 0.001 0.000 0.290 676 I C -0.018 175.970 176.117 -0.215 0.000 1.069 676 I CA -0.435 60.799 61.300 -0.110 0.000 1.237 676 I CB 0.330 38.283 38.000 -0.079 0.000 1.418 676 I HN -0.030 nan 8.210 nan 0.000 0.481 677 Y N 4.887 125.188 120.300 0.002 0.000 2.341 677 Y HA 0.426 4.977 4.550 0.001 0.000 0.340 677 Y C 0.875 176.774 175.900 -0.002 0.000 0.997 677 Y CA -0.384 57.718 58.100 0.004 0.000 1.149 677 Y CB 1.559 40.024 38.460 0.007 0.000 1.171 677 Y HN 0.530 nan 8.280 nan 0.000 0.494 678 T N -2.469 112.162 114.554 0.128 0.000 2.778 678 T HA 0.276 4.626 4.350 0.001 0.000 0.293 678 T C 0.520 175.277 174.700 0.095 0.000 1.144 678 T CA -0.780 61.373 62.100 0.089 0.000 1.010 678 T CB 1.135 70.069 68.868 0.109 0.000 1.325 678 T HN 0.683 nan 8.240 nan 0.000 0.515 679 H N -0.142 119.024 119.070 0.159 0.000 2.495 679 H HA 0.021 4.577 4.556 0.001 0.000 0.287 679 H C 1.869 177.317 175.328 0.201 0.000 1.033 679 H CA 1.009 57.185 56.048 0.213 0.000 1.307 679 H CB 0.330 30.204 29.762 0.187 0.000 1.401 679 H HN 0.456 nan 8.280 nan 0.000 0.555 680 Q N 0.531 120.470 119.800 0.232 0.000 2.187 680 Q HA -0.067 4.273 4.340 0.001 0.000 0.199 680 Q C 2.494 178.597 176.000 0.171 0.000 0.957 680 Q CA 1.084 56.972 55.803 0.141 0.000 0.857 680 Q CB -0.092 28.708 28.738 0.104 0.000 0.929 680 Q HN 0.506 nan 8.270 nan 0.000 0.453 681 S N 0.737 116.536 115.700 0.165 0.000 2.402 681 S HA -0.130 4.341 4.470 0.001 0.000 0.229 681 S C 1.381 176.160 174.600 0.299 0.000 1.021 681 S CA 1.177 59.472 58.200 0.158 0.000 0.974 681 S CB -0.116 63.102 63.200 0.030 0.000 0.800 681 S HN 0.140 nan 8.310 nan 0.000 0.484 682 D N 1.478 122.082 120.400 0.339 0.000 2.178 682 D HA 0.004 4.644 4.640 0.001 0.000 0.202 682 D C 1.985 178.591 176.300 0.511 0.000 0.974 682 D CA 0.662 54.943 54.000 0.467 0.000 0.841 682 D CB -0.384 40.749 40.800 0.555 0.000 0.953 682 D HN 0.320 nan 8.370 nan 0.000 0.478 683 V N 0.744 120.788 119.914 0.216 0.000 2.427 683 V HA -0.183 3.937 4.120 0.001 0.000 0.248 683 V C 2.136 178.387 176.094 0.262 0.000 1.051 683 V CA 1.169 63.402 62.300 -0.112 0.000 1.048 683 V CB -0.445 31.177 31.823 -0.335 0.000 0.666 683 V HN 0.413 nan 8.190 nan 0.000 0.456 684 W N 1.293 122.704 121.300 0.185 0.000 2.355 684 W HA -0.196 4.465 4.660 0.000 0.000 0.309 684 W C 2.466 179.228 176.519 0.404 0.000 1.206 684 W CA 2.054 59.582 57.345 0.306 0.000 1.284 684 W CB -0.657 28.947 29.460 0.241 0.000 1.145 684 W HN 0.331 nan 8.180 nan 0.000 0.502 685 S N 0.980 117.127 115.700 0.746 0.000 2.383 685 S HA -0.249 4.222 4.470 0.001 0.000 0.229 685 S C 1.564 176.507 174.600 0.572 0.000 1.030 685 S CA 1.679 60.288 58.200 0.680 0.000 1.002 685 S CB -1.089 62.468 63.200 0.594 0.000 0.829 685 S HN 0.324 nan 8.310 nan 0.000 0.467 686 F N 2.688 122.865 119.950 0.379 0.000 2.171 686 F HA -0.012 4.516 4.527 0.001 0.000 0.300 686 F C 2.232 178.143 175.800 0.186 0.000 1.090 686 F CA 0.997 59.184 58.000 0.311 0.000 1.293 686 F CB -1.053 38.155 39.000 0.347 0.000 1.013 686 F HN 0.198 nan 8.300 nan 0.000 0.486 687 G N 0.043 108.845 108.800 0.003 0.000 2.459 687 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 687 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 687 G C 1.765 176.652 174.900 -0.021 0.000 1.183 687 G CA 1.368 46.234 45.100 -0.391 0.000 0.776 687 G HN 0.323 nan 8.290 nan 0.000 0.552 688 V N 0.814 120.957 119.914 0.382 0.000 2.490 688 V HA -0.108 4.013 4.120 0.001 0.000 0.250 688 V C 2.684 178.906 176.094 0.213 0.000 1.061 688 V CA 1.496 63.947 62.300 0.253 0.000 1.064 688 V CB -0.397 31.291 31.823 -0.225 0.000 0.670 688 V HN 0.379 nan 8.190 nan 0.000 0.461 689 L N -0.777 120.576 121.223 0.217 0.000 2.046 689 L HA -0.154 4.186 4.340 0.001 0.000 0.208 689 L C 2.334 179.221 176.870 0.028 0.000 1.077 689 L CA 1.533 56.498 54.840 0.209 0.000 0.747 689 L CB -0.119 42.056 42.059 0.193 0.000 0.896 689 L HN 0.259 nan 8.230 nan 0.000 0.432 690 L N -1.695 119.428 121.223 -0.168 0.000 2.046 690 L HA -0.275 4.066 4.340 0.001 0.000 0.208 690 L C 2.335 179.304 176.870 0.166 0.000 1.077 690 L CA 1.775 56.557 54.840 -0.096 0.000 0.747 690 L CB -0.712 41.245 42.059 -0.169 0.000 0.896 690 L HN 0.474 nan 8.230 nan 0.000 0.432 691 W N 1.414 122.739 121.300 0.042 0.000 2.338 691 W HA -0.225 4.435 4.660 0.000 0.000 0.304 691 W C 2.458 179.020 176.519 0.071 0.000 1.212 691 W CA 1.867 59.284 57.345 0.120 0.000 1.264 691 W CB -0.006 29.553 29.460 0.165 0.000 1.142 691 W HN 0.110 nan 8.180 nan 0.000 0.512 692 E N -0.048 120.342 120.200 0.318 0.000 2.077 692 E HA -0.259 4.091 4.350 0.001 0.000 0.193 692 E C 2.072 178.636 176.600 -0.061 0.000 0.989 692 E CA 1.893 58.398 56.400 0.176 0.000 0.800 692 E CB -0.532 29.350 29.700 0.303 0.000 0.746 692 E HN 0.386 nan 8.360 nan 0.000 0.452 693 I N 0.305 120.790 120.570 -0.141 0.000 2.142 693 I HA -0.254 3.917 4.170 0.001 0.000 0.240 693 I C 1.773 177.593 176.117 -0.496 0.000 1.078 693 I CA 1.181 62.266 61.300 -0.360 0.000 1.343 693 I CB -0.256 37.376 38.000 -0.614 0.000 1.046 693 I HN 0.024 nan 8.210 nan 0.000 0.405 694 F N 0.635 120.494 119.950 -0.153 0.000 2.771 694 F HA -0.057 4.471 4.527 0.000 0.000 0.299 694 F C 2.128 177.730 175.800 -0.330 0.000 1.177 694 F CA 0.947 58.823 58.000 -0.207 0.000 1.450 694 F CB -0.822 38.069 39.000 -0.182 0.000 1.114 694 F HN 0.166 nan 8.300 nan 0.000 0.587 695 T N -3.946 110.402 114.554 -0.343 0.000 3.084 695 T HA 0.252 4.602 4.350 0.001 0.000 0.270 695 T C 0.620 175.173 174.700 -0.245 0.000 1.008 695 T CA -0.178 61.657 62.100 -0.442 0.000 0.900 695 T CB -0.477 67.811 68.868 -0.967 0.000 1.084 695 T HN 0.117 nan 8.240 nan 0.000 0.538 696 L N 1.237 122.352 121.223 -0.180 0.000 3.677 696 L HA -0.181 4.159 4.340 0.001 0.000 0.464 696 L C 1.074 177.914 176.870 -0.050 0.000 1.278 696 L CA 0.617 55.393 54.840 -0.107 0.000 0.806 696 L CB -2.177 39.826 42.059 -0.093 0.000 1.610 696 L HN 0.811 nan 8.230 nan 0.000 0.867 697 G N -0.837 107.956 108.800 -0.012 0.000 2.207 697 G HA2 -0.057 3.904 3.960 0.001 0.000 0.216 697 G HA3 -0.057 3.904 3.960 0.001 0.000 0.216 697 G C 0.440 175.398 174.900 0.097 0.000 1.053 697 G CA -0.043 45.099 45.100 0.070 0.000 0.764 697 G HN 1.055 nan 8.290 nan 0.000 0.495 698 G N -0.396 108.450 108.800 0.077 0.000 2.503 698 G HA2 0.558 4.519 3.960 0.001 0.000 0.257 698 G HA3 0.558 4.519 3.960 0.001 0.000 0.257 698 G C 0.406 175.533 174.900 0.380 0.000 1.214 698 G CA 0.695 45.889 45.100 0.158 0.000 0.839 698 G HN 1.258 nan 8.290 nan 0.000 0.559 699 S N 2.436 118.328 115.700 0.319 0.000 2.416 699 S HA 0.451 4.922 4.470 0.001 0.000 0.287 699 S C -1.943 172.760 174.600 0.170 0.000 1.139 699 S CA -1.437 56.920 58.200 0.262 0.000 1.058 699 S CB 0.856 64.168 63.200 0.186 0.000 0.967 699 S HN 0.455 nan 8.310 nan 0.000 0.495 700 P HA 0.176 nan 4.420 nan 0.000 0.276 700 P C -0.956 176.147 177.300 -0.328 0.000 1.230 700 P CA 0.012 62.739 63.100 -0.623 0.000 0.776 700 P CB -0.061 31.052 31.700 -0.979 0.000 0.888 701 Y N 0.277 120.396 120.300 -0.301 0.000 3.125 701 Y HA -0.147 4.403 4.550 0.000 0.000 0.200 701 Y C -1.607 174.241 175.900 -0.087 0.000 1.373 701 Y CA -0.174 57.816 58.100 -0.184 0.000 1.180 701 Y CB -2.707 35.627 38.460 -0.211 0.000 1.381 701 Y HN 0.420 nan 8.280 nan 0.000 0.501 702 P HA 0.242 nan 4.420 nan 0.000 0.267 702 P C 1.185 178.519 177.300 0.057 0.000 1.209 702 P CA 1.723 64.865 63.100 0.070 0.000 0.763 702 P CB 1.304 33.049 31.700 0.074 0.000 0.816 703 G N 2.069 110.897 108.800 0.046 0.000 2.176 703 G HA2 -0.212 3.748 3.960 0.001 0.000 0.253 703 G HA3 -0.212 3.748 3.960 0.001 0.000 0.253 703 G C -0.038 174.864 174.900 0.004 0.000 0.979 703 G CA -0.075 45.040 45.100 0.025 0.000 0.641 703 G HN 0.524 nan 8.290 nan 0.000 0.530 704 V N 3.741 123.656 119.914 0.002 0.000 2.368 704 V HA 0.442 4.563 4.120 0.001 0.000 0.266 704 V C -0.926 175.112 176.094 -0.093 0.000 1.045 704 V CA -1.146 61.118 62.300 -0.058 0.000 0.899 704 V CB 1.210 32.976 31.823 -0.095 0.000 1.006 704 V HN 0.288 nan 8.190 nan 0.000 0.470 705 P HA 0.241 nan 4.420 nan 0.000 0.276 705 P C 1.198 178.346 177.300 -0.253 0.000 1.261 705 P CA -0.295 62.729 63.100 -0.126 0.000 0.800 705 P CB 1.465 33.120 31.700 -0.073 0.000 1.066 706 V N 0.516 120.220 119.914 -0.350 0.000 2.277 706 V HA -0.340 3.780 4.120 0.001 0.000 0.253 706 V C 3.083 178.628 176.094 -0.915 0.000 1.067 706 V CA 3.198 65.072 62.300 -0.710 0.000 1.047 706 V CB -2.230 29.001 31.823 -0.987 0.000 0.649 706 V HN 0.739 nan 8.190 nan 0.000 0.447 707 E N 0.116 120.004 120.200 -0.520 0.000 2.058 707 E HA -0.300 4.051 4.350 0.001 0.000 0.194 707 E C 1.995 178.475 176.600 -0.200 0.000 0.997 707 E CA 1.568 57.785 56.400 -0.304 0.000 0.801 707 E CB -0.595 29.062 29.700 -0.071 0.000 0.746 707 E HN 0.753 nan 8.360 nan 0.000 0.450 708 E N -0.061 120.022 120.200 -0.195 0.000 2.110 708 E HA -0.099 4.252 4.350 0.001 0.000 0.193 708 E C 2.229 178.702 176.600 -0.211 0.000 0.988 708 E CA 1.107 57.410 56.400 -0.160 0.000 0.804 708 E CB -0.559 29.049 29.700 -0.153 0.000 0.745 708 E HN 0.481 nan 8.360 nan 0.000 0.458 709 L N 0.497 121.535 121.223 -0.308 0.000 2.017 709 L HA -0.153 4.188 4.340 0.001 0.000 0.208 709 L C 2.175 179.003 176.870 -0.069 0.000 1.073 709 L CA 1.516 56.150 54.840 -0.344 0.000 0.745 709 L CB -0.544 41.278 42.059 -0.395 0.000 0.894 709 L HN -0.092 nan 8.230 nan 0.000 0.432 710 F N 0.560 120.432 119.950 -0.131 0.000 2.091 710 F HA -0.252 4.276 4.527 0.001 0.000 0.299 710 F C 2.638 178.440 175.800 0.003 0.000 1.103 710 F CA 1.689 59.694 58.000 0.007 0.000 1.228 710 F CB -1.294 37.736 39.000 0.051 0.000 0.984 710 F HN 0.211 nan 8.300 nan 0.000 0.477 711 K N 0.453 120.938 120.400 0.142 0.000 2.057 711 K HA -0.164 4.157 4.320 0.001 0.000 0.207 711 K C 2.206 178.810 176.600 0.006 0.000 1.049 711 K CA 1.089 57.402 56.287 0.044 0.000 0.931 711 K CB -0.308 32.191 32.500 -0.001 0.000 0.714 711 K HN 0.221 nan 8.250 nan 0.000 0.440 712 L N 0.910 122.095 121.223 -0.063 0.000 2.017 712 L HA -0.226 4.114 4.340 0.001 0.000 0.208 712 L C 2.419 179.309 176.870 0.032 0.000 1.073 712 L CA 1.126 55.913 54.840 -0.087 0.000 0.745 712 L CB -0.439 41.435 42.059 -0.309 0.000 0.894 712 L HN 0.267 nan 8.230 nan 0.000 0.432 713 L N -0.310 120.937 121.223 0.041 0.000 2.012 713 L HA -0.271 4.069 4.340 0.001 0.000 0.210 713 L C 2.688 179.643 176.870 0.141 0.000 1.073 713 L CA 1.584 56.490 54.840 0.111 0.000 0.748 713 L CB -0.577 41.551 42.059 0.115 0.000 0.891 713 L HN 0.283 nan 8.230 nan 0.000 0.431 714 K N 0.126 120.600 120.400 0.123 0.000 2.148 714 K HA -0.155 4.165 4.320 0.001 0.000 0.204 714 K C 1.591 178.211 176.600 0.032 0.000 1.050 714 K CA 1.146 57.459 56.287 0.042 0.000 0.942 714 K CB -0.099 32.371 32.500 -0.050 0.000 0.724 714 K HN 0.440 nan 8.250 nan 0.000 0.446 715 E N 0.005 120.233 120.200 0.046 0.000 2.494 715 E HA 0.011 4.361 4.350 0.001 0.000 0.193 715 E C 0.573 177.215 176.600 0.071 0.000 1.074 715 E CA 0.159 56.587 56.400 0.047 0.000 0.867 715 E CB 0.165 29.892 29.700 0.045 0.000 0.924 715 E HN 0.446 nan 8.360 nan 0.000 0.502 716 G N 2.485 111.336 108.800 0.085 0.000 2.198 716 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 716 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 716 G C -0.018 174.940 174.900 0.097 0.000 1.025 716 G CA 0.303 45.454 45.100 0.085 0.000 0.769 716 G HN 0.541 nan 8.290 nan 0.000 0.507 717 H N 0.907 119.999 119.070 0.037 0.000 2.848 717 H HA 0.489 5.045 4.556 0.001 0.000 0.317 717 H C 0.102 175.445 175.328 0.025 0.000 1.046 717 H CA 0.062 56.132 56.048 0.037 0.000 1.470 717 H CB 0.528 30.309 29.762 0.033 0.000 1.483 717 H HN 0.179 nan 8.280 nan 0.000 0.548 718 R N 4.925 125.076 120.500 -0.582 0.000 2.670 718 R HA 0.280 4.621 4.340 0.001 0.000 0.289 718 R C 0.223 176.159 176.300 -0.607 0.000 0.965 718 R CA -1.005 54.819 56.100 -0.459 0.000 0.899 718 R CB 1.652 31.873 30.300 -0.132 0.000 1.173 718 R HN 0.696 nan 8.270 nan 0.000 0.456 719 M N 1.480 120.789 119.600 -0.484 0.000 2.245 719 M HA 0.063 4.544 4.480 0.001 0.000 0.330 719 M C 0.004 176.376 176.300 0.119 0.000 1.098 719 M CA 0.292 55.409 55.300 -0.304 0.000 1.172 719 M CB 0.336 32.512 32.600 -0.708 0.000 1.467 719 M HN 0.283 nan 8.290 nan 0.000 0.454 720 D N 1.658 122.140 120.400 0.136 0.000 2.357 720 D HA 0.107 4.747 4.640 0.001 0.000 0.242 720 D C -0.159 176.179 176.300 0.062 0.000 1.153 720 D CA -0.109 53.956 54.000 0.109 0.000 0.918 720 D CB 0.523 41.353 40.800 0.051 0.000 1.181 720 D HN 0.349 nan 8.370 nan 0.000 0.435 721 K N 1.335 121.406 120.400 -0.548 0.000 2.416 721 K HA 0.175 4.496 4.320 0.001 0.000 0.283 721 K C -2.347 174.088 176.600 -0.275 0.000 1.037 721 K CA -1.090 54.691 56.287 -0.845 0.000 0.995 721 K CB 0.269 32.038 32.500 -1.218 0.000 0.938 721 K HN 0.086 nan 8.250 nan 0.000 0.475 722 P HA 0.006 nan 4.420 nan 0.000 0.274 722 P C -1.109 176.098 177.300 -0.156 0.000 1.237 722 P CA -0.454 62.541 63.100 -0.175 0.000 0.793 722 P CB 0.848 32.378 31.700 -0.283 0.000 0.977 723 S N 1.459 117.085 115.700 -0.123 0.000 2.528 723 S HA 0.188 4.658 4.470 0.001 0.000 0.277 723 S C 0.124 174.672 174.600 -0.086 0.000 1.297 723 S CA -0.527 57.616 58.200 -0.096 0.000 1.052 723 S CB -0.461 62.695 63.200 -0.073 0.000 0.917 723 S HN 0.546 nan 8.310 nan 0.000 0.492 724 N N -0.137 118.516 118.700 -0.078 0.000 2.825 724 N HA -0.155 4.585 4.740 0.001 0.000 0.253 724 N C -0.975 174.492 175.510 -0.072 0.000 1.097 724 N CA 0.740 53.757 53.050 -0.055 0.000 0.673 724 N CB -1.660 36.813 38.487 -0.023 0.000 0.923 724 N HN 0.861 nan 8.380 nan 0.000 0.561 725 C N 1.232 120.446 119.300 -0.143 0.000 2.947 725 C HA 0.365 4.826 4.460 0.001 0.000 0.401 725 C C 0.507 175.368 174.990 -0.214 0.000 1.019 725 C CA 0.035 58.892 59.018 -0.269 0.000 1.230 725 C CB 0.703 28.280 27.740 -0.271 0.000 1.644 725 C HN 0.566 nan 8.230 nan 0.000 0.523 726 T N 2.932 117.347 114.554 -0.231 0.000 2.900 726 T HA 0.150 4.500 4.350 0.001 0.000 0.307 726 T C 1.302 175.944 174.700 -0.097 0.000 1.065 726 T CA 0.554 62.567 62.100 -0.144 0.000 1.105 726 T CB 0.665 69.451 68.868 -0.135 0.000 0.979 726 T HN 0.911 nan 8.240 nan 0.000 0.544 727 N N 1.165 119.836 118.700 -0.048 0.000 2.272 727 N HA -0.213 4.527 4.740 0.001 0.000 0.185 727 N C 1.502 177.020 175.510 0.013 0.000 1.014 727 N CA 1.703 54.764 53.050 0.018 0.000 0.870 727 N CB -0.454 38.040 38.487 0.011 0.000 0.975 727 N HN 0.915 nan 8.380 nan 0.000 0.433 728 E N 0.580 120.754 120.200 -0.043 0.000 2.015 728 E HA -0.081 4.270 4.350 0.001 0.000 0.191 728 E C 1.866 178.406 176.600 -0.100 0.000 0.991 728 E CA 0.816 57.178 56.400 -0.063 0.000 0.802 728 E CB -0.192 29.471 29.700 -0.062 0.000 0.759 728 E HN 0.384 nan 8.360 nan 0.000 0.447 729 L N 0.197 121.329 121.223 -0.152 0.000 2.079 729 L HA -0.197 4.143 4.340 0.001 0.000 0.210 729 L C 2.586 179.338 176.870 -0.197 0.000 1.081 729 L CA 1.341 56.041 54.840 -0.235 0.000 0.752 729 L CB -0.485 41.269 42.059 -0.508 0.000 0.896 729 L HN 0.321 nan 8.230 nan 0.000 0.433 730 Y N -0.296 119.853 120.300 -0.252 0.000 2.263 730 Y HA -0.212 4.339 4.550 0.001 0.000 0.292 730 Y C 2.510 178.289 175.900 -0.203 0.000 1.130 730 Y CA 1.288 59.265 58.100 -0.206 0.000 1.179 730 Y CB 0.007 38.386 38.460 -0.134 0.000 0.998 730 Y HN 0.048 nan 8.280 nan 0.000 0.532 731 M N -0.410 119.042 119.600 -0.248 0.000 2.229 731 M HA -0.212 4.268 4.480 0.001 0.000 0.264 731 M C 2.344 178.458 176.300 -0.310 0.000 1.063 731 M CA 1.580 56.707 55.300 -0.288 0.000 1.114 731 M CB -1.132 31.390 32.600 -0.130 0.000 1.387 731 M HN 0.526 nan 8.290 nan 0.000 0.420 732 M N 0.058 119.501 119.600 -0.262 0.000 2.086 732 M HA -0.239 4.242 4.480 0.001 0.000 0.261 732 M C 2.155 178.206 176.300 -0.415 0.000 1.067 732 M CA 1.697 56.855 55.300 -0.237 0.000 1.116 732 M CB -0.079 32.437 32.600 -0.141 0.000 1.348 732 M HN 0.149 nan 8.290 nan 0.000 0.407 733 M N -0.325 118.915 119.600 -0.600 0.000 2.080 733 M HA -0.222 4.259 4.480 0.001 0.000 0.260 733 M C 2.109 177.596 176.300 -1.354 0.000 1.068 733 M CA 1.508 56.131 55.300 -1.128 0.000 1.109 733 M CB -0.586 31.327 32.600 -1.146 0.000 1.342 733 M HN 0.215 nan 8.290 nan 0.000 0.405 734 R N 0.694 120.658 120.500 -0.893 0.000 2.096 734 R HA -0.108 4.233 4.340 0.001 0.000 0.235 734 R C 1.588 177.717 176.300 -0.284 0.000 1.127 734 R CA 1.274 57.069 56.100 -0.509 0.000 0.968 734 R CB -1.196 28.835 30.300 -0.449 0.000 0.861 734 R HN 0.491 nan 8.270 nan 0.000 0.440 735 D N 0.196 120.426 120.400 -0.283 0.000 2.117 735 D HA -0.115 4.525 4.640 0.001 0.000 0.197 735 D C 1.898 178.139 176.300 -0.098 0.000 0.987 735 D CA 1.075 54.998 54.000 -0.128 0.000 0.829 735 D CB -0.299 40.423 40.800 -0.130 0.000 0.961 735 D HN 0.181 nan 8.370 nan 0.000 0.460 736 C N 0.325 119.467 119.300 -0.263 0.000 2.432 736 C HA -0.102 4.358 4.460 0.001 0.000 0.282 736 C C 1.632 176.605 174.990 -0.028 0.000 1.388 736 C CA -0.230 58.678 59.018 -0.182 0.000 1.777 736 C CB -1.048 26.492 27.740 -0.333 0.000 1.882 736 C HN 0.424 nan 8.230 nan 0.000 0.520 737 W N 0.237 121.371 121.300 -0.277 0.000 3.305 737 W HA 0.307 4.967 4.660 0.001 0.000 0.392 737 W C 0.791 177.330 176.519 0.032 0.000 1.121 737 W CA -0.990 56.033 57.345 -0.537 0.000 1.909 737 W CB -1.658 27.255 29.460 -0.910 0.000 1.065 737 W HN 0.476 nan 8.180 nan 0.000 0.714 738 H N 0.145 119.368 119.070 0.254 0.000 2.732 738 H HA 0.333 4.889 4.556 0.001 0.000 0.351 738 H C 1.515 177.029 175.328 0.310 0.000 1.090 738 H CA 0.852 57.029 56.048 0.216 0.000 1.431 738 H CB 1.548 31.378 29.762 0.112 0.000 1.447 738 H HN 0.036 nan 8.280 nan 0.000 0.582 739 A N 4.253 127.069 122.820 -0.006 0.000 1.969 739 A HA -0.008 4.313 4.320 0.001 0.000 0.218 739 A C 0.607 178.306 177.584 0.192 0.000 1.169 739 A CA 0.875 52.976 52.037 0.106 0.000 0.635 739 A CB -0.042 18.951 19.000 -0.012 0.000 0.810 739 A HN 0.406 nan 8.150 nan 0.000 0.445 740 V N 1.288 121.459 119.914 0.428 0.000 2.353 740 V HA 0.147 4.267 4.120 0.001 0.000 0.264 740 V C -1.582 174.671 176.094 0.266 0.000 1.049 740 V CA -0.979 61.520 62.300 0.333 0.000 0.896 740 V CB 1.121 33.142 31.823 0.331 0.000 1.025 740 V HN 0.222 nan 8.190 nan 0.000 0.475 741 P HA -0.195 nan 4.420 nan 0.000 0.216 741 P C 1.820 179.156 177.300 0.060 0.000 1.154 741 P CA 1.819 64.988 63.100 0.115 0.000 0.865 741 P CB 0.138 31.884 31.700 0.076 0.000 0.789 742 S N -1.973 113.747 115.700 0.034 0.000 2.507 742 S HA -0.147 4.323 4.470 0.001 0.000 0.235 742 S C 1.914 176.477 174.600 -0.061 0.000 0.988 742 S CA 0.916 59.114 58.200 -0.004 0.000 0.944 742 S CB -0.780 62.420 63.200 0.001 0.000 0.762 742 S HN 0.069 nan 8.310 nan 0.000 0.526 743 Q N 0.969 120.693 119.800 -0.127 0.000 2.376 743 Q HA 0.310 4.651 4.340 0.001 0.000 0.206 743 Q C 0.615 176.468 176.000 -0.245 0.000 0.921 743 Q CA 0.308 55.922 55.803 -0.316 0.000 0.911 743 Q CB 0.149 28.369 28.738 -0.863 0.000 1.032 743 Q HN 0.582 nan 8.270 nan 0.000 0.510 744 R N 1.481 121.923 120.500 -0.095 0.000 2.738 744 R HA 0.162 4.503 4.340 0.001 0.000 0.268 744 R C -2.122 174.139 176.300 -0.065 0.000 1.062 744 R CA -1.353 54.732 56.100 -0.025 0.000 1.158 744 R CB -0.363 29.977 30.300 0.067 0.000 1.046 744 R HN 0.093 nan 8.270 nan 0.000 0.493 745 P HA 0.020 nan 4.420 nan 0.000 0.274 745 P C -0.478 176.743 177.300 -0.131 0.000 1.246 745 P CA -0.323 62.722 63.100 -0.090 0.000 0.795 745 P CB 0.750 32.401 31.700 -0.081 0.000 1.006 746 T N -2.210 112.281 114.554 -0.104 0.000 2.874 746 T HA 0.281 4.631 4.350 0.001 0.000 0.281 746 T C 1.005 175.624 174.700 -0.136 0.000 0.994 746 T CA -0.340 61.695 62.100 -0.109 0.000 1.015 746 T CB 0.053 68.900 68.868 -0.035 0.000 1.028 746 T HN 0.088 nan 8.240 nan 0.000 0.523 747 F N 0.328 120.239 119.950 -0.065 0.000 2.365 747 F HA 0.133 4.660 4.527 0.001 0.000 0.300 747 F C 2.462 178.197 175.800 -0.108 0.000 1.090 747 F CA 0.896 58.816 58.000 -0.134 0.000 1.408 747 F CB -0.386 38.513 39.000 -0.167 0.000 1.060 747 F HN 0.657 nan 8.300 nan 0.000 0.534 748 K N 0.214 120.666 120.400 0.088 0.000 2.057 748 K HA -0.183 4.137 4.320 0.001 0.000 0.206 748 K C 1.999 178.622 176.600 0.039 0.000 1.050 748 K CA 1.358 57.672 56.287 0.045 0.000 0.935 748 K CB -0.091 32.420 32.500 0.018 0.000 0.715 748 K HN 0.252 nan 8.250 nan 0.000 0.439 749 Q N 0.523 120.333 119.800 0.018 0.000 2.020 749 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 749 Q C 2.240 178.261 176.000 0.035 0.000 0.982 749 Q CA 1.751 57.562 55.803 0.013 0.000 0.838 749 Q CB -0.133 28.596 28.738 -0.014 0.000 0.899 749 Q HN 0.294 nan 8.270 nan 0.000 0.423 750 L N -0.006 121.234 121.223 0.027 0.000 2.081 750 L HA -0.228 4.113 4.340 0.001 0.000 0.212 750 L C 2.342 179.291 176.870 0.131 0.000 1.080 750 L CA 0.817 55.701 54.840 0.074 0.000 0.754 750 L CB -0.503 41.580 42.059 0.041 0.000 0.893 750 L HN 0.121 nan 8.230 nan 0.000 0.433 751 V N -0.332 119.650 119.914 0.113 0.000 2.343 751 V HA -0.277 3.844 4.120 0.001 0.000 0.247 751 V C 2.358 178.592 176.094 0.233 0.000 1.051 751 V CA 1.868 64.269 62.300 0.168 0.000 1.036 751 V CB -0.468 31.402 31.823 0.078 0.000 0.654 751 V HN 0.469 nan 8.190 nan 0.000 0.451 752 E N -0.285 119.997 120.200 0.137 0.000 2.072 752 E HA -0.211 4.139 4.350 0.001 0.000 0.191 752 E C 2.022 178.674 176.600 0.086 0.000 0.985 752 E CA 1.378 57.841 56.400 0.105 0.000 0.801 752 E CB -0.164 29.574 29.700 0.062 0.000 0.750 752 E HN 0.591 nan 8.360 nan 0.000 0.452 753 D N 0.673 121.122 120.400 0.083 0.000 2.097 753 D HA -0.108 4.532 4.640 0.001 0.000 0.197 753 D C 2.109 178.457 176.300 0.080 0.000 0.984 753 D CA 0.821 54.858 54.000 0.062 0.000 0.826 753 D CB -0.058 40.773 40.800 0.051 0.000 0.973 753 D HN 0.142 nan 8.370 nan 0.000 0.460 754 L N 0.712 122.028 121.223 0.155 0.000 2.191 754 L HA -0.174 4.167 4.340 0.001 0.000 0.212 754 L C 2.144 179.043 176.870 0.048 0.000 1.103 754 L CA 0.822 55.778 54.840 0.194 0.000 0.769 754 L CB -0.248 42.040 42.059 0.382 0.000 0.908 754 L HN -0.046 nan 8.230 nan 0.000 0.438 755 D N 0.325 120.727 120.400 0.005 0.000 2.084 755 D HA -0.222 4.418 4.640 0.001 0.000 0.196 755 D C 2.290 178.498 176.300 -0.154 0.000 0.985 755 D CA 1.259 55.096 54.000 -0.271 0.000 0.826 755 D CB 0.064 40.817 40.800 -0.078 0.000 0.978 755 D HN 0.069 nan 8.370 nan 0.000 0.456 756 R N 0.164 120.632 120.500 -0.052 0.000 2.080 756 R HA -0.119 4.222 4.340 0.001 0.000 0.236 756 R C 2.572 178.848 176.300 -0.039 0.000 1.137 756 R CA 1.601 57.679 56.100 -0.037 0.000 0.943 756 R CB -0.524 29.769 30.300 -0.011 0.000 0.846 756 R HN 0.265 nan 8.270 nan 0.000 0.431 757 I N 0.599 121.156 120.570 -0.022 0.000 2.194 757 I HA -0.298 3.873 4.170 0.001 0.000 0.246 757 I C 2.362 178.466 176.117 -0.021 0.000 1.093 757 I CA 1.275 62.567 61.300 -0.013 0.000 1.355 757 I CB -0.247 37.761 38.000 0.013 0.000 1.046 757 I HN 0.107 nan 8.210 nan 0.000 0.413 758 V N 1.029 120.915 119.914 -0.047 0.000 2.295 758 V HA -0.316 3.805 4.120 0.001 0.000 0.246 758 V C 2.745 178.803 176.094 -0.059 0.000 1.049 758 V CA 2.052 64.318 62.300 -0.057 0.000 1.024 758 V CB -1.044 30.693 31.823 -0.143 0.000 0.648 758 V HN 0.516 nan 8.190 nan 0.000 0.447 759 A N -0.293 122.479 122.820 -0.080 0.000 1.908 759 A HA -0.194 4.126 4.320 0.001 0.000 0.218 759 A C 2.212 179.775 177.584 -0.035 0.000 1.181 759 A CA 1.983 53.984 52.037 -0.059 0.000 0.627 759 A CB -0.574 18.389 19.000 -0.061 0.000 0.818 759 A HN 0.521 nan 8.150 nan 0.000 0.445 760 L N -0.543 120.661 121.223 -0.031 0.000 2.093 760 L HA -0.067 4.274 4.340 0.001 0.000 0.208 760 L C 1.463 178.324 176.870 -0.016 0.000 1.085 760 L CA 0.750 55.577 54.840 -0.022 0.000 0.755 760 L CB -0.848 41.198 42.059 -0.021 0.000 0.904 760 L HN 0.274 nan 8.230 nan 0.000 0.435 761 T N 0.000 114.547 114.554 -0.012 0.000 3.816 761 T HA 0.000 4.350 4.350 0.001 0.000 0.228 761 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 761 T CB 0.000 68.877 68.868 0.016 0.000 0.612 761 T HN 0.000 nan 8.240 nan 0.000 0.658