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 2py3_1_B DATA FIRST_RESID 468 DATA SEQUENCE LPEDPKWEFP RDKLTLGKPL GXXXXGQVVM AEAVGIDKDK PKEAVTVAVK DATA SEQUENCE MLKDDATEKD LSDLVSEMEM MKMIGKHKNI INLLGACTQD GPLYVIVGYA DATA SEQUENCE SKGNLREYLR ARRPPGXXXX XXXXXXXEEQ MTFKDLVSCT YQLARGMEYL DATA SEQUENCE ASQKCIHRDL AARNVLVTEN NVMKIADFGL ARDINNIDYY KKTTNGRLPV DATA SEQUENCE KWMAPEALFD RVYTHQSDVW SFGVLMWEIF TLGGSPYPGI PVEELFKLLK DATA SEQUENCE EGHRMDKPAN CTNELYMMMR DCWHAVPSQR PTFKQLVEDL DRILTLTTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 468 L HA 0.000 nan 4.340 nan 0.000 0.249 468 L C 0.000 176.873 176.870 0.006 0.000 1.165 468 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 468 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 469 P HA 0.364 nan 4.420 nan 0.000 0.264 469 P C -0.176 177.139 177.300 0.026 0.000 1.173 469 P CA 0.924 64.034 63.100 0.017 0.000 0.761 469 P CB 0.257 31.969 31.700 0.019 0.000 0.794 470 E N 1.399 121.615 120.200 0.027 0.000 2.331 470 E HA 0.292 4.642 4.350 0.001 0.000 0.272 470 E C -0.231 176.402 176.600 0.055 0.000 1.036 470 E CA -0.437 55.984 56.400 0.036 0.000 0.864 470 E CB 0.496 30.212 29.700 0.025 0.000 1.035 470 E HN 0.537 nan 8.360 nan 0.000 0.408 471 D N 2.703 123.152 120.400 0.081 0.000 2.429 471 D HA 0.294 4.934 4.640 0.001 0.000 0.255 471 D C -2.159 174.215 176.300 0.122 0.000 1.257 471 D CA -1.965 52.105 54.000 0.116 0.000 0.890 471 D CB 1.507 42.413 40.800 0.177 0.000 1.267 471 D HN 0.106 nan 8.370 nan 0.000 0.521 472 P HA -0.255 nan 4.420 nan 0.000 0.217 472 P C 1.319 178.627 177.300 0.013 0.000 1.162 472 P CA 2.023 65.146 63.100 0.038 0.000 0.901 472 P CB 0.146 31.852 31.700 0.010 0.000 0.793 473 K N -1.727 118.646 120.400 -0.046 0.000 2.173 473 K HA -0.193 4.127 4.320 0.001 0.000 0.207 473 K C 1.597 178.015 176.600 -0.302 0.000 1.046 473 K CA 1.879 58.037 56.287 -0.216 0.000 0.929 473 K CB -1.164 31.138 32.500 -0.330 0.000 0.720 473 K HN 0.280 nan 8.250 nan 0.000 0.453 474 W N 1.051 122.375 121.300 0.040 0.000 3.013 474 W HA 0.262 4.923 4.660 0.001 0.000 0.280 474 W C 0.203 176.775 176.519 0.087 0.000 1.249 474 W CA -0.846 56.530 57.345 0.051 0.000 1.577 474 W CB 0.457 29.936 29.460 0.032 0.000 1.057 474 W HN 0.023 nan 8.180 nan 0.000 0.613 475 E N 1.072 121.432 120.200 0.267 0.000 2.415 475 E HA 0.104 4.454 4.350 0.001 0.000 0.262 475 E C -1.133 175.628 176.600 0.268 0.000 1.038 475 E CA 0.234 56.766 56.400 0.220 0.000 0.921 475 E CB 0.265 30.040 29.700 0.124 0.000 0.950 475 E HN -0.049 nan 8.360 nan 0.000 0.438 476 F N 4.325 124.328 119.950 0.089 0.000 2.569 476 F HA 0.477 5.004 4.527 0.000 0.000 0.312 476 F C -2.376 173.461 175.800 0.061 0.000 1.109 476 F CA -2.640 55.405 58.000 0.075 0.000 0.919 476 F CB 1.830 40.888 39.000 0.098 0.000 1.211 476 F HN 0.385 nan 8.300 nan 0.000 0.446 477 P HA 0.225 nan 4.420 nan 0.000 0.267 477 P C 0.140 177.290 177.300 -0.250 0.000 1.209 477 P CA 0.181 63.026 63.100 -0.425 0.000 0.763 477 P CB 0.667 32.068 31.700 -0.498 0.000 0.816 478 R N 2.613 123.082 120.500 -0.051 0.000 2.096 478 R HA -0.126 4.215 4.340 0.001 0.000 0.235 478 R C 1.398 177.728 176.300 0.051 0.000 1.127 478 R CA 1.612 57.750 56.100 0.064 0.000 0.968 478 R CB -0.341 29.980 30.300 0.034 0.000 0.861 478 R HN 0.631 nan 8.270 nan 0.000 0.440 479 D N 0.187 120.575 120.400 -0.021 0.000 2.363 479 D HA -0.108 4.533 4.640 0.001 0.000 0.226 479 D C 0.853 177.144 176.300 -0.016 0.000 1.020 479 D CA 0.628 54.622 54.000 -0.011 0.000 0.892 479 D CB 0.114 40.896 40.800 -0.030 0.000 0.900 479 D HN 0.026 nan 8.370 nan 0.000 0.531 480 K N -0.030 120.340 120.400 -0.050 0.000 2.358 480 K HA 0.184 4.504 4.320 0.001 0.000 0.197 480 K C 0.161 176.886 176.600 0.209 0.000 1.025 480 K CA -0.380 55.901 56.287 -0.010 0.000 1.104 480 K CB 0.868 33.205 32.500 -0.272 0.000 0.855 480 K HN 0.182 nan 8.250 nan 0.000 0.531 481 L N 0.955 122.315 121.223 0.230 0.000 2.325 481 L HA 0.320 4.661 4.340 0.001 0.000 0.281 481 L C -0.966 175.981 176.870 0.128 0.000 1.004 481 L CA 0.040 55.032 54.840 0.252 0.000 0.823 481 L CB 1.961 44.227 42.059 0.345 0.000 1.236 481 L HN -0.138 nan 8.230 nan 0.000 0.415 482 T N 6.258 120.856 114.554 0.073 0.000 2.821 482 T HA 0.463 4.814 4.350 0.001 0.000 0.307 482 T C 0.095 174.789 174.700 -0.010 0.000 1.034 482 T CA -0.391 61.727 62.100 0.031 0.000 0.953 482 T CB 0.220 69.099 68.868 0.019 0.000 0.968 482 T HN 0.402 nan 8.240 nan 0.000 0.462 483 L N 2.774 123.983 121.223 -0.024 0.000 2.456 483 L HA 0.528 4.869 4.340 0.001 0.000 0.272 483 L C 1.188 178.024 176.870 -0.057 0.000 1.189 483 L CA -0.037 54.760 54.840 -0.072 0.000 0.846 483 L CB 0.327 42.328 42.059 -0.097 0.000 1.111 483 L HN 0.763 nan 8.230 nan 0.000 0.475 484 G N 0.740 109.496 108.800 -0.074 0.000 3.259 484 G HA2 0.547 4.507 3.960 0.001 0.000 0.178 484 G HA3 0.547 4.507 3.960 0.001 0.000 0.178 484 G C -0.551 174.316 174.900 -0.055 0.000 1.129 484 G CA -0.128 44.936 45.100 -0.061 0.000 0.816 484 G HN 0.575 nan 8.290 nan 0.000 0.634 485 K N 0.490 120.859 120.400 -0.051 0.000 2.414 485 K HA 0.534 4.854 4.320 0.001 0.000 0.272 485 K C -2.466 174.117 176.600 -0.028 0.000 0.993 485 K CA -0.870 55.397 56.287 -0.033 0.000 0.964 485 K CB -0.715 31.770 32.500 -0.025 0.000 0.925 485 K HN 0.373 nan 8.250 nan 0.000 0.487 486 P HA 0.304 nan 4.420 nan 0.000 0.271 486 P C -0.657 176.651 177.300 0.013 0.000 1.218 486 P CA -0.322 62.775 63.100 -0.005 0.000 0.780 486 P CB 0.549 32.248 31.700 -0.001 0.000 0.901 487 L N 1.761 122.997 121.223 0.021 0.000 2.319 487 L HA 0.776 5.117 4.340 0.001 0.000 0.267 487 L C 0.861 177.750 176.870 0.032 0.000 1.011 487 L CA -0.465 54.403 54.840 0.046 0.000 0.818 487 L CB 1.531 43.636 42.059 0.077 0.000 1.316 487 L HN 0.669 nan 8.230 nan 0.000 0.432 494 Q N -0.476 119.329 119.800 0.008 0.000 3.267 494 Q HA -0.060 4.281 4.340 0.001 0.000 0.256 494 Q C -0.862 175.135 176.000 -0.005 0.000 1.626 494 Q CA 0.425 56.230 55.803 0.003 0.000 0.600 494 Q CB -0.213 28.528 28.738 0.005 0.000 1.039 494 Q HN 0.573 nan 8.270 nan 0.000 0.480 495 V N 5.610 125.520 119.914 -0.006 0.000 2.555 495 V HA 0.705 4.826 4.120 0.001 0.000 0.302 495 V C -0.017 176.067 176.094 -0.018 0.000 1.038 495 V CA -0.205 62.088 62.300 -0.010 0.000 0.887 495 V CB 1.733 33.562 31.823 0.009 0.000 0.991 495 V HN 0.648 nan 8.190 nan 0.000 0.434 496 V N 2.162 122.050 119.914 -0.042 0.000 3.078 496 V HA 0.687 4.807 4.120 0.001 0.000 0.311 496 V C -0.394 175.663 176.094 -0.061 0.000 1.138 496 V CA -0.926 61.343 62.300 -0.051 0.000 1.007 496 V CB 2.053 33.826 31.823 -0.084 0.000 1.045 496 V HN 0.894 nan 8.190 nan 0.000 0.432 497 M N 2.571 122.126 119.600 -0.075 0.000 2.247 497 M HA 0.785 5.266 4.480 0.001 0.000 0.326 497 M C -0.130 176.080 176.300 -0.150 0.000 1.134 497 M CA 0.352 55.562 55.300 -0.150 0.000 1.136 497 M CB 1.351 33.822 32.600 -0.215 0.000 1.454 497 M HN 1.448 nan 8.290 nan 0.000 0.467 498 A N 2.264 124.979 122.820 -0.175 0.000 2.583 498 A HA 0.551 4.871 4.320 0.001 0.000 0.292 498 A C -1.781 175.736 177.584 -0.112 0.000 1.045 498 A CA -0.866 51.097 52.037 -0.124 0.000 0.672 498 A CB 1.352 20.288 19.000 -0.108 0.000 1.283 498 A HN 0.662 nan 8.150 nan 0.000 0.419 499 E N 0.438 120.601 120.200 -0.062 0.000 2.175 499 E HA 0.609 4.959 4.350 0.001 0.000 0.278 499 E C -0.505 176.107 176.600 0.019 0.000 0.969 499 E CA -0.262 56.117 56.400 -0.034 0.000 0.796 499 E CB 1.905 31.594 29.700 -0.019 0.000 1.104 499 E HN 0.979 nan 8.360 nan 0.000 0.395 500 A N 3.355 126.186 122.820 0.018 0.000 2.323 500 A HA 0.402 4.723 4.320 0.001 0.000 0.305 500 A C -0.327 177.360 177.584 0.171 0.000 1.275 500 A CA -0.684 51.410 52.037 0.095 0.000 0.804 500 A CB 0.603 19.503 19.000 -0.167 0.000 1.152 500 A HN 0.340 nan 8.150 nan 0.000 0.487 501 V N 2.660 122.727 119.914 0.256 0.000 2.439 501 V HA 0.448 4.568 4.120 0.001 0.000 0.271 501 V C 1.505 177.745 176.094 0.244 0.000 1.040 501 V CA 1.417 63.827 62.300 0.183 0.000 1.002 501 V CB 0.380 32.270 31.823 0.111 0.000 1.000 501 V HN 1.825 nan 8.190 nan 0.000 0.477 502 G N 4.451 113.352 108.800 0.169 0.000 2.153 502 G HA2 -0.312 3.648 3.960 0.001 0.000 0.252 502 G HA3 -0.312 3.648 3.960 0.001 0.000 0.252 502 G C 0.849 175.905 174.900 0.260 0.000 0.994 502 G CA 0.561 45.759 45.100 0.164 0.000 0.698 502 G HN 0.766 nan 8.290 nan 0.000 0.521 503 I N -0.080 120.660 120.570 0.283 0.000 2.423 503 I HA -0.035 4.135 4.170 0.001 0.000 0.254 503 I C 0.852 177.024 176.117 0.092 0.000 1.151 503 I CA 1.336 62.741 61.300 0.176 0.000 1.421 503 I CB 0.123 37.949 38.000 -0.289 0.000 1.079 503 I HN 0.194 nan 8.210 nan 0.000 0.431 504 D N 1.314 121.754 120.400 0.066 0.000 2.468 504 D HA 0.039 4.680 4.640 0.001 0.000 0.218 504 D C 1.030 177.357 176.300 0.045 0.000 1.155 504 D CA -0.066 53.957 54.000 0.038 0.000 0.924 504 D CB 0.878 41.691 40.800 0.023 0.000 1.029 504 D HN 0.193 nan 8.370 nan 0.000 0.515 505 K N 1.386 121.812 120.400 0.042 0.000 2.259 505 K HA -0.195 4.126 4.320 0.001 0.000 0.206 505 K C 0.869 177.479 176.600 0.017 0.000 1.044 505 K CA 1.289 57.594 56.287 0.030 0.000 0.931 505 K CB 0.269 32.775 32.500 0.009 0.000 0.726 505 K HN 0.389 nan 8.250 nan 0.000 0.467 506 D N -0.277 120.130 120.400 0.011 0.000 2.347 506 D HA -0.045 4.596 4.640 0.001 0.000 0.213 506 D C 0.788 177.095 176.300 0.011 0.000 0.985 506 D CA 0.948 54.952 54.000 0.006 0.000 0.879 506 D CB 0.344 41.145 40.800 0.001 0.000 0.919 506 D HN 0.236 nan 8.370 nan 0.000 0.526 507 K N 1.006 121.418 120.400 0.019 0.000 3.163 507 K HA 0.345 4.666 4.320 0.001 0.000 0.186 507 K C -2.006 174.613 176.600 0.032 0.000 1.111 507 K CA -1.128 55.172 56.287 0.022 0.000 0.918 507 K CB 0.454 32.966 32.500 0.021 0.000 1.059 507 K HN -0.130 nan 8.250 nan 0.000 0.558 508 P HA -0.252 nan 4.420 nan 0.000 0.219 508 P C 1.396 178.717 177.300 0.035 0.000 1.149 508 P CA 2.494 65.614 63.100 0.032 0.000 0.835 508 P CB 0.337 32.047 31.700 0.017 0.000 0.778 509 K N -2.573 117.845 120.400 0.029 0.000 2.402 509 K HA 0.402 4.722 4.320 0.001 0.000 0.204 509 K C 0.833 177.452 176.600 0.032 0.000 1.056 509 K CA 0.702 57.006 56.287 0.028 0.000 1.069 509 K CB -0.754 31.756 32.500 0.017 0.000 0.888 509 K HN 0.273 nan 8.250 nan 0.000 0.546 510 E N 0.793 121.013 120.200 0.034 0.000 2.257 510 E HA 0.624 4.975 4.350 0.001 0.000 0.278 510 E C 0.292 176.916 176.600 0.040 0.000 1.049 510 E CA -0.172 56.246 56.400 0.031 0.000 0.876 510 E CB 0.353 30.068 29.700 0.025 0.000 1.035 510 E HN 0.915 nan 8.360 nan 0.000 0.419 511 A N 1.937 124.777 122.820 0.033 0.000 2.407 511 A HA 0.582 4.903 4.320 0.001 0.000 0.248 511 A C -0.027 177.569 177.584 0.020 0.000 1.082 511 A CA -0.189 51.869 52.037 0.035 0.000 0.785 511 A CB 0.668 19.681 19.000 0.023 0.000 1.020 511 A HN 0.974 nan 8.150 nan 0.000 0.489 512 V N 1.802 121.723 119.914 0.012 0.000 2.686 512 V HA 0.329 4.449 4.120 0.001 0.000 0.306 512 V C 0.160 176.233 176.094 -0.035 0.000 1.065 512 V CA -0.613 61.683 62.300 -0.007 0.000 0.894 512 V CB 1.999 33.818 31.823 -0.007 0.000 1.004 512 V HN 0.935 nan 8.190 nan 0.000 0.424 513 T N 4.973 119.500 114.554 -0.046 0.000 2.834 513 T HA 0.497 4.847 4.350 0.001 0.000 0.298 513 T C 0.037 174.686 174.700 -0.086 0.000 0.966 513 T CA 0.018 62.045 62.100 -0.120 0.000 1.141 513 T CB 0.797 69.559 68.868 -0.176 0.000 0.905 513 T HN 0.836 nan 8.240 nan 0.000 0.535 514 V N 0.300 120.140 119.914 -0.123 0.000 3.105 514 V HA 1.044 5.164 4.120 0.001 0.000 0.311 514 V C -0.772 175.299 176.094 -0.038 0.000 1.287 514 V CA -1.547 60.732 62.300 -0.035 0.000 1.066 514 V CB 1.617 33.398 31.823 -0.071 0.000 1.105 514 V HN 0.920 nan 8.190 nan 0.000 0.462 515 A N 0.199 123.041 122.820 0.037 0.000 2.350 515 A HA 0.915 5.235 4.320 0.001 0.000 0.324 515 A C -0.935 176.637 177.584 -0.020 0.000 1.118 515 A CA -0.695 51.368 52.037 0.045 0.000 0.783 515 A CB 1.766 20.845 19.000 0.130 0.000 1.236 515 A HN 1.491 nan 8.150 nan 0.000 0.457 516 V N 2.187 122.069 119.914 -0.054 0.000 2.531 516 V HA 0.430 4.550 4.120 0.001 0.000 0.301 516 V C -0.115 175.935 176.094 -0.074 0.000 1.034 516 V CA -0.684 61.562 62.300 -0.091 0.000 0.865 516 V CB 1.679 33.379 31.823 -0.205 0.000 0.995 516 V HN 0.926 nan 8.190 nan 0.000 0.424 517 K N 6.357 126.738 120.400 -0.031 0.000 2.185 517 K HA 0.861 5.181 4.320 0.001 0.000 0.269 517 K C -0.600 176.016 176.600 0.026 0.000 0.987 517 K CA -0.529 55.755 56.287 -0.006 0.000 0.865 517 K CB 1.290 33.797 32.500 0.011 0.000 1.090 517 K HN 0.862 nan 8.250 nan 0.000 0.450 518 M N 2.175 121.794 119.600 0.031 0.000 2.755 518 M HA 0.412 4.892 4.480 0.001 0.000 0.273 518 M C -1.407 174.937 176.300 0.073 0.000 1.278 518 M CA -1.150 54.213 55.300 0.104 0.000 0.819 518 M CB 1.101 33.786 32.600 0.141 0.000 1.694 518 M HN 0.300 nan 8.290 nan 0.000 0.460 519 L N 1.838 123.115 121.223 0.090 0.000 2.417 519 L HA 0.393 4.733 4.340 0.001 0.000 0.268 519 L C 0.193 177.092 176.870 0.050 0.000 1.158 519 L CA -0.383 54.491 54.840 0.057 0.000 0.819 519 L CB 0.706 42.795 42.059 0.050 0.000 1.112 519 L HN 0.702 nan 8.230 nan 0.000 0.458 520 K N 0.721 121.141 120.400 0.033 0.000 2.102 520 K HA 0.022 4.342 4.320 0.001 0.000 0.244 520 K C 0.420 177.037 176.600 0.028 0.000 1.021 520 K CA -0.458 55.845 56.287 0.027 0.000 0.913 520 K CB 0.676 33.187 32.500 0.018 0.000 1.062 520 K HN 0.462 nan 8.250 nan 0.000 0.485 521 D N 0.838 121.253 120.400 0.025 0.000 2.219 521 D HA -0.139 4.502 4.640 0.001 0.000 0.205 521 D C 0.343 176.653 176.300 0.018 0.000 0.970 521 D CA 1.174 55.188 54.000 0.023 0.000 0.851 521 D CB 0.148 40.960 40.800 0.021 0.000 0.943 521 D HN 0.541 nan 8.370 nan 0.000 0.488 522 D N -0.463 119.946 120.400 0.016 0.000 2.615 522 D HA 0.236 4.877 4.640 0.001 0.000 0.236 522 D C -0.040 176.268 176.300 0.012 0.000 1.233 522 D CA -0.452 53.556 54.000 0.013 0.000 0.829 522 D CB -0.391 40.416 40.800 0.011 0.000 1.024 522 D HN 0.115 nan 8.370 nan 0.000 0.490 523 A N 0.630 123.458 122.820 0.014 0.000 2.425 523 A HA 0.504 4.825 4.320 0.001 0.000 0.242 523 A C 0.930 178.519 177.584 0.009 0.000 1.077 523 A CA -0.069 51.975 52.037 0.012 0.000 0.781 523 A CB 0.179 19.188 19.000 0.016 0.000 1.020 523 A HN 0.402 nan 8.150 nan 0.000 0.494 524 T N -1.589 112.969 114.554 0.007 0.000 2.923 524 T HA 0.365 4.715 4.350 0.001 0.000 0.281 524 T C 0.933 175.635 174.700 0.003 0.000 0.995 524 T CA 0.212 62.315 62.100 0.005 0.000 0.985 524 T CB 1.119 69.989 68.868 0.003 0.000 1.114 524 T HN 0.733 nan 8.240 nan 0.000 0.548 525 E N 0.073 120.274 120.200 0.002 0.000 2.077 525 E HA -0.187 4.164 4.350 0.001 0.000 0.193 525 E C 1.874 178.473 176.600 -0.002 0.000 0.989 525 E CA 1.063 57.463 56.400 0.000 0.000 0.800 525 E CB -0.086 29.613 29.700 -0.001 0.000 0.746 525 E HN 0.588 nan 8.360 nan 0.000 0.452 526 K N 1.100 121.499 120.400 -0.003 0.000 2.147 526 K HA -0.150 4.170 4.320 0.001 0.000 0.205 526 K C 1.546 178.143 176.600 -0.006 0.000 1.049 526 K CA 1.747 58.031 56.287 -0.006 0.000 0.936 526 K CB -0.152 32.344 32.500 -0.006 0.000 0.722 526 K HN 0.163 nan 8.250 nan 0.000 0.446 527 D N -0.009 120.389 120.400 -0.002 0.000 2.144 527 D HA -0.157 4.483 4.640 0.001 0.000 0.199 527 D C 1.765 178.065 176.300 0.001 0.000 0.984 527 D CA 0.935 54.934 54.000 -0.001 0.000 0.834 527 D CB -0.138 40.665 40.800 0.004 0.000 0.955 527 D HN 0.163 nan 8.370 nan 0.000 0.465 528 L N 1.182 122.406 121.223 0.002 0.000 2.005 528 L HA -0.150 4.190 4.340 0.001 0.000 0.207 528 L C 2.329 179.197 176.870 -0.003 0.000 1.072 528 L CA 2.019 56.860 54.840 0.003 0.000 0.744 528 L CB -0.944 41.117 42.059 0.003 0.000 0.895 528 L HN 0.024 nan 8.230 nan 0.000 0.433 529 S N -1.491 114.205 115.700 -0.006 0.000 2.400 529 S HA -0.204 4.267 4.470 0.001 0.000 0.232 529 S C 1.729 176.320 174.600 -0.015 0.000 1.025 529 S CA 1.275 59.469 58.200 -0.011 0.000 0.993 529 S CB -0.824 62.369 63.200 -0.011 0.000 0.808 529 S HN 0.532 nan 8.310 nan 0.000 0.478 530 D N 1.345 121.737 120.400 -0.015 0.000 2.117 530 D HA 0.016 4.657 4.640 0.001 0.000 0.198 530 D C 1.886 178.176 176.300 -0.017 0.000 0.982 530 D CA 0.797 54.785 54.000 -0.019 0.000 0.828 530 D CB -0.511 40.277 40.800 -0.020 0.000 0.967 530 D HN 0.354 nan 8.370 nan 0.000 0.464 531 L N 0.679 121.897 121.223 -0.009 0.000 2.046 531 L HA -0.135 4.205 4.340 0.001 0.000 0.208 531 L C 2.215 179.076 176.870 -0.015 0.000 1.077 531 L CA 1.308 56.146 54.840 -0.004 0.000 0.747 531 L CB -0.507 41.557 42.059 0.010 0.000 0.896 531 L HN -0.126 nan 8.230 nan 0.000 0.432 532 V N -1.183 118.721 119.914 -0.017 0.000 2.295 532 V HA -0.283 3.837 4.120 0.001 0.000 0.246 532 V C 2.746 178.816 176.094 -0.040 0.000 1.049 532 V CA 1.845 64.129 62.300 -0.027 0.000 1.024 532 V CB -0.930 30.881 31.823 -0.020 0.000 0.648 532 V HN 0.642 nan 8.190 nan 0.000 0.447 533 S N -0.667 115.013 115.700 -0.034 0.000 2.370 533 S HA -0.313 4.157 4.470 0.001 0.000 0.226 533 S C 2.097 176.671 174.600 -0.044 0.000 1.033 533 S CA 2.269 60.446 58.200 -0.038 0.000 1.011 533 S CB -0.329 62.852 63.200 -0.032 0.000 0.852 533 S HN 0.718 nan 8.310 nan 0.000 0.457 534 E N 0.060 120.240 120.200 -0.033 0.000 2.051 534 E HA -0.207 4.143 4.350 0.001 0.000 0.192 534 E C 2.176 178.727 176.600 -0.081 0.000 0.991 534 E CA 1.482 57.871 56.400 -0.020 0.000 0.799 534 E CB -0.291 29.412 29.700 0.004 0.000 0.748 534 E HN 0.711 nan 8.360 nan 0.000 0.449 535 M N 0.537 120.078 119.600 -0.099 0.000 2.067 535 M HA -0.184 4.296 4.480 0.001 0.000 0.260 535 M C 1.842 178.006 176.300 -0.228 0.000 1.069 535 M CA 1.622 56.820 55.300 -0.170 0.000 1.117 535 M CB 0.005 32.524 32.600 -0.134 0.000 1.334 535 M HN -0.028 nan 8.290 nan 0.000 0.407 536 E N 0.348 120.453 120.200 -0.159 0.000 2.085 536 E HA -0.241 4.109 4.350 0.001 0.000 0.194 536 E C 1.863 178.370 176.600 -0.155 0.000 0.994 536 E CA 1.578 57.888 56.400 -0.150 0.000 0.801 536 E CB -0.621 29.028 29.700 -0.085 0.000 0.743 536 E HN 0.543 nan 8.360 nan 0.000 0.453 537 M N 0.066 119.585 119.600 -0.136 0.000 2.117 537 M HA -0.071 4.410 4.480 0.001 0.000 0.262 537 M C 2.077 178.229 176.300 -0.246 0.000 1.065 537 M CA 1.436 56.656 55.300 -0.134 0.000 1.114 537 M CB -0.241 32.320 32.600 -0.065 0.000 1.361 537 M HN 0.016 nan 8.290 nan 0.000 0.408 538 M N -0.837 118.559 119.600 -0.340 0.000 2.229 538 M HA -0.204 4.276 4.480 0.001 0.000 0.264 538 M C 1.949 178.023 176.300 -0.375 0.000 1.063 538 M CA 1.447 56.478 55.300 -0.447 0.000 1.114 538 M CB -0.408 31.929 32.600 -0.439 0.000 1.387 538 M HN 0.202 nan 8.290 nan 0.000 0.420 539 K N -0.076 120.082 120.400 -0.404 0.000 2.057 539 K HA -0.059 4.261 4.320 0.001 0.000 0.206 539 K C 1.953 178.506 176.600 -0.078 0.000 1.050 539 K CA 1.092 57.145 56.287 -0.390 0.000 0.935 539 K CB 0.010 32.258 32.500 -0.420 0.000 0.715 539 K HN 0.271 nan 8.250 nan 0.000 0.439 540 M N 0.322 119.874 119.600 -0.081 0.000 2.288 540 M HA -0.009 4.471 4.480 0.001 0.000 0.266 540 M C 2.135 178.435 176.300 -0.001 0.000 1.072 540 M CA 1.173 56.466 55.300 -0.013 0.000 1.132 540 M CB -0.511 32.075 32.600 -0.023 0.000 1.386 540 M HN 0.124 nan 8.290 nan 0.000 0.432 541 I N 0.221 120.764 120.570 -0.046 0.000 2.264 541 I HA -0.168 4.002 4.170 0.001 0.000 0.248 541 I C 1.304 177.505 176.117 0.140 0.000 1.111 541 I CA 1.057 62.357 61.300 0.000 0.000 1.382 541 I CB -0.557 37.389 38.000 -0.089 0.000 1.060 541 I HN 0.466 nan 8.210 nan 0.000 0.418 542 G N -0.219 108.655 108.800 0.124 0.000 2.710 542 G HA2 -0.057 3.903 3.960 0.001 0.000 0.668 542 G HA3 -0.057 3.903 3.960 0.001 0.000 0.668 542 G C -0.407 174.584 174.900 0.152 0.000 1.320 542 G CA -0.329 44.885 45.100 0.191 0.000 0.860 542 G HN 0.462 nan 8.290 nan 0.000 0.538 543 K N 0.037 120.492 120.400 0.092 0.000 2.143 543 K HA 0.808 5.129 4.320 0.001 0.000 0.272 543 K C -0.020 176.477 176.600 -0.171 0.000 1.001 543 K CA 0.221 56.503 56.287 -0.009 0.000 0.915 543 K CB 1.433 33.931 32.500 -0.003 0.000 1.047 543 K HN 1.704 nan 8.250 nan 0.000 0.458 544 H N 0.670 119.558 119.070 -0.303 0.000 3.112 544 H HA 0.234 4.790 4.556 0.001 0.000 0.347 544 H C 0.481 175.673 175.328 -0.226 0.000 1.188 544 H CA -0.408 55.376 56.048 -0.440 0.000 1.240 544 H CB 2.058 31.315 29.762 -0.842 0.000 1.920 544 H HN 0.736 nan 8.280 nan 0.000 0.535 545 K N 2.761 122.776 120.400 -0.641 0.000 2.089 545 K HA -0.174 4.146 4.320 0.001 0.000 0.210 545 K C -0.025 176.546 176.600 -0.048 0.000 1.048 545 K CA 2.206 58.305 56.287 -0.313 0.000 0.926 545 K CB 0.021 32.287 32.500 -0.390 0.000 0.714 545 K HN 0.525 nan 8.250 nan 0.000 0.448 546 N N 0.054 118.886 118.700 0.220 0.000 2.320 546 N HA 0.244 4.984 4.740 0.001 0.000 0.237 546 N C -1.043 174.555 175.510 0.148 0.000 1.129 546 N CA -0.065 53.084 53.050 0.165 0.000 0.854 546 N CB 0.645 39.214 38.487 0.136 0.000 1.083 546 N HN 0.079 nan 8.380 nan 0.000 0.504 547 I N 0.635 121.298 120.570 0.155 0.000 2.499 547 I HA 0.251 4.422 4.170 0.001 0.000 0.288 547 I C -0.415 175.768 176.117 0.111 0.000 1.048 547 I CA -1.001 60.400 61.300 0.169 0.000 1.062 547 I CB 1.980 40.087 38.000 0.177 0.000 1.238 547 I HN 0.007 nan 8.210 nan 0.000 0.426 548 I N 7.029 127.687 120.570 0.148 0.000 2.845 548 I HA -0.078 4.093 4.170 0.001 0.000 0.296 548 I C -0.179 175.953 176.117 0.025 0.000 1.216 548 I CA 0.560 61.911 61.300 0.085 0.000 1.438 548 I CB 0.136 38.212 38.000 0.126 0.000 1.342 548 I HN 0.685 nan 8.210 nan 0.000 0.577 549 N N 7.373 126.077 118.700 0.006 0.000 2.430 549 N HA 0.179 4.919 4.740 0.001 0.000 0.292 549 N C -0.809 174.689 175.510 -0.019 0.000 1.051 549 N CA -0.762 52.282 53.050 -0.010 0.000 0.917 549 N CB 1.993 40.489 38.487 0.014 0.000 1.164 549 N HN 0.440 nan 8.380 nan 0.000 0.484 550 L N 1.841 123.029 121.223 -0.058 0.000 2.360 550 L HA 0.242 4.582 4.340 0.001 0.000 0.276 550 L C 0.526 177.447 176.870 0.086 0.000 1.121 550 L CA 0.036 54.817 54.840 -0.098 0.000 0.845 550 L CB 0.251 42.085 42.059 -0.374 0.000 1.143 550 L HN 0.710 nan 8.230 nan 0.000 0.452 551 L N 4.469 125.738 121.223 0.076 0.000 2.425 551 L HA 0.522 4.862 4.340 0.001 0.000 0.215 551 L C 0.991 177.982 176.870 0.201 0.000 1.065 551 L CA 0.465 55.377 54.840 0.120 0.000 0.842 551 L CB -0.018 42.029 42.059 -0.021 0.000 1.033 551 L HN 0.855 nan 8.230 nan 0.000 0.474 552 G N -0.720 108.175 108.800 0.159 0.000 2.321 552 G HA2 0.609 4.569 3.960 0.001 0.000 0.296 552 G HA3 0.609 4.569 3.960 0.001 0.000 0.296 552 G C -2.191 172.801 174.900 0.153 0.000 1.287 552 G CA 0.087 45.339 45.100 0.253 0.000 0.846 552 G HN 0.116 nan 8.290 nan 0.000 0.508 553 A N -1.702 121.254 122.820 0.227 0.000 2.594 553 A HA 0.612 4.933 4.320 0.001 0.000 0.296 553 A C -1.056 176.660 177.584 0.221 0.000 1.061 553 A CA -0.219 51.927 52.037 0.182 0.000 0.689 553 A CB 0.998 20.057 19.000 0.098 0.000 1.280 553 A HN 1.693 nan 8.150 nan 0.000 0.406 554 C N 2.374 121.792 119.300 0.196 0.000 2.225 554 C HA 0.604 5.064 4.460 0.001 0.000 0.323 554 C C 1.544 176.541 174.990 0.011 0.000 1.164 554 C CA 0.344 59.430 59.018 0.114 0.000 1.565 554 C CB -0.444 27.352 27.740 0.093 0.000 2.124 554 C HN 0.966 nan 8.230 nan 0.000 0.461 555 T N -1.145 113.420 114.554 0.018 0.000 3.040 555 T HA 0.170 4.521 4.350 0.001 0.000 0.266 555 T C 0.200 174.886 174.700 -0.023 0.000 1.005 555 T CA 0.104 62.200 62.100 -0.006 0.000 0.906 555 T CB 0.159 69.040 68.868 0.022 0.000 1.082 555 T HN 0.581 nan 8.240 nan 0.000 0.531 556 Q N 1.606 121.389 119.800 -0.029 0.000 2.345 556 Q HA 0.331 4.671 4.340 0.001 0.000 0.268 556 Q C -0.678 175.291 176.000 -0.052 0.000 1.054 556 Q CA -0.413 55.372 55.803 -0.031 0.000 0.835 556 Q CB 1.435 30.165 28.738 -0.014 0.000 1.339 556 Q HN 0.345 nan 8.270 nan 0.000 0.447 557 D N 1.264 121.637 120.400 -0.045 0.000 2.810 557 D HA -0.163 4.478 4.640 0.001 0.000 0.224 557 D C 0.285 176.542 176.300 -0.072 0.000 1.222 557 D CA 1.690 55.661 54.000 -0.048 0.000 0.698 557 D CB -0.895 39.883 40.800 -0.037 0.000 0.961 557 D HN 0.840 nan 8.370 nan 0.000 0.403 558 G N 0.001 108.745 108.800 -0.093 0.000 2.337 558 G HA2 0.330 4.291 3.960 0.001 0.000 0.298 558 G HA3 0.330 4.291 3.960 0.001 0.000 0.298 558 G C -3.018 171.771 174.900 -0.185 0.000 1.335 558 G CA -0.874 44.143 45.100 -0.140 0.000 0.875 558 G HN 0.059 nan 8.290 nan 0.000 0.579 559 P HA 0.390 nan 4.420 nan 0.000 0.271 559 P C -0.130 176.960 177.300 -0.349 0.000 1.216 559 P CA -0.369 62.601 63.100 -0.217 0.000 0.776 559 P CB 1.395 33.029 31.700 -0.109 0.000 0.881 560 L N 4.717 125.868 121.223 -0.120 0.000 2.513 560 L HA 0.101 4.441 4.340 0.001 0.000 0.272 560 L C -0.941 176.019 176.870 0.150 0.000 1.187 560 L CA 0.437 55.253 54.840 -0.041 0.000 0.895 560 L CB -0.907 41.160 42.059 0.013 0.000 1.147 560 L HN 0.196 nan 8.230 nan 0.000 0.483 561 Y N 4.682 124.999 120.300 0.028 0.000 2.331 561 Y HA 0.484 5.034 4.550 0.001 0.000 0.334 561 Y C -0.288 175.623 175.900 0.018 0.000 0.960 561 Y CA -1.349 56.768 58.100 0.028 0.000 1.130 561 Y CB 1.843 40.333 38.460 0.050 0.000 1.164 561 Y HN 0.262 nan 8.280 nan 0.000 0.458 562 V N 6.039 126.041 119.914 0.148 0.000 2.328 562 V HA 0.380 4.501 4.120 0.001 0.000 0.278 562 V C 0.109 176.216 176.094 0.021 0.000 1.021 562 V CA -0.708 61.624 62.300 0.053 0.000 0.838 562 V CB 0.823 32.651 31.823 0.009 0.000 0.999 562 V HN 0.541 nan 8.190 nan 0.000 0.447 563 I N 6.447 127.022 120.570 0.008 0.000 2.325 563 I HA 0.527 4.698 4.170 0.001 0.000 0.291 563 I C 0.047 176.141 176.117 -0.039 0.000 1.019 563 I CA -0.403 60.876 61.300 -0.036 0.000 1.302 563 I CB 1.378 39.319 38.000 -0.099 0.000 1.401 563 I HN 0.529 nan 8.210 nan 0.000 0.485 564 V N 2.552 122.451 119.914 -0.025 0.000 3.102 564 V HA 0.827 4.947 4.120 0.001 0.000 0.312 564 V C 0.400 176.503 176.094 0.016 0.000 1.135 564 V CA -0.861 61.434 62.300 -0.008 0.000 1.022 564 V CB 1.350 33.174 31.823 0.002 0.000 1.056 564 V HN 0.763 nan 8.190 nan 0.000 0.436 565 G N 0.478 109.291 108.800 0.022 0.000 2.414 565 G HA2 0.271 4.232 3.960 0.001 0.000 0.236 565 G HA3 0.271 4.232 3.960 0.001 0.000 0.236 565 G C -0.870 174.079 174.900 0.081 0.000 1.293 565 G CA 0.126 45.252 45.100 0.042 0.000 0.869 565 G HN 1.114 nan 8.290 nan 0.000 0.556 566 Y N 2.054 122.338 120.300 -0.027 0.000 2.336 566 Y HA 0.483 5.034 4.550 0.001 0.000 0.335 566 Y C 0.283 176.171 175.900 -0.019 0.000 1.046 566 Y CA -1.159 56.927 58.100 -0.024 0.000 1.198 566 Y CB 1.041 39.486 38.460 -0.025 0.000 1.182 566 Y HN 0.648 nan 8.280 nan 0.000 0.502 567 A N 4.630 127.093 122.820 -0.594 0.000 2.322 567 A HA 0.371 4.691 4.320 0.001 0.000 0.327 567 A C 0.982 178.075 177.584 -0.819 0.000 1.394 567 A CA -0.003 51.724 52.037 -0.517 0.000 0.921 567 A CB -0.210 18.622 19.000 -0.281 0.000 1.153 567 A HN 1.000 nan 8.150 nan 0.000 0.523 568 S N 2.418 117.701 115.700 -0.696 0.000 2.440 568 S HA -0.135 4.335 4.470 0.001 0.000 0.238 568 S C 1.128 175.609 174.600 -0.197 0.000 1.010 568 S CA 1.294 59.229 58.200 -0.443 0.000 0.972 568 S CB -0.133 63.003 63.200 -0.107 0.000 0.774 568 S HN 0.589 nan 8.310 nan 0.000 0.501 569 K N 1.574 121.873 120.400 -0.167 0.000 2.374 569 K HA 0.345 4.665 4.320 0.001 0.000 0.196 569 K C 1.382 177.969 176.600 -0.023 0.000 1.023 569 K CA 0.543 56.808 56.287 -0.036 0.000 1.103 569 K CB -0.324 32.171 32.500 -0.008 0.000 0.848 569 K HN 0.554 nan 8.250 nan 0.000 0.528 570 G N 2.713 111.451 108.800 -0.103 0.000 2.693 570 G HA2 -0.310 3.650 3.960 0.001 0.000 0.226 570 G HA3 -0.310 3.650 3.960 0.001 0.000 0.226 570 G C -0.457 174.407 174.900 -0.060 0.000 1.354 570 G CA -0.227 44.840 45.100 -0.056 0.000 0.873 570 G HN 0.492 nan 8.290 nan 0.000 0.562 571 N N -0.503 118.183 118.700 -0.022 0.000 2.513 571 N HA 0.461 5.201 4.740 0.001 0.000 0.274 571 N C 1.314 176.825 175.510 0.002 0.000 1.189 571 N CA -0.039 52.994 53.050 -0.029 0.000 0.975 571 N CB 1.150 39.626 38.487 -0.018 0.000 1.157 571 N HN 0.950 nan 8.380 nan 0.000 0.465 572 L N 0.810 122.014 121.223 -0.032 0.000 2.081 572 L HA -0.117 4.224 4.340 0.001 0.000 0.212 572 L C 2.444 179.369 176.870 0.092 0.000 1.080 572 L CA 1.742 56.585 54.840 0.004 0.000 0.754 572 L CB -0.678 41.356 42.059 -0.042 0.000 0.893 572 L HN 0.821 nan 8.230 nan 0.000 0.433 573 R N -0.511 120.027 120.500 0.063 0.000 2.070 573 R HA -0.185 4.155 4.340 0.001 0.000 0.233 573 R C 2.284 178.631 176.300 0.079 0.000 1.137 573 R CA 1.957 58.103 56.100 0.077 0.000 0.945 573 R CB -0.408 29.936 30.300 0.073 0.000 0.845 573 R HN 0.530 nan 8.270 nan 0.000 0.430 574 E N 0.086 120.331 120.200 0.075 0.000 2.110 574 E HA -0.246 4.105 4.350 0.001 0.000 0.193 574 E C 1.598 178.248 176.600 0.084 0.000 0.988 574 E CA 1.403 57.842 56.400 0.065 0.000 0.804 574 E CB -1.072 28.661 29.700 0.055 0.000 0.745 574 E HN 0.652 nan 8.360 nan 0.000 0.458 575 Y N 0.897 121.182 120.300 -0.026 0.000 2.097 575 Y HA -0.175 4.375 4.550 0.001 0.000 0.282 575 Y C 2.286 178.162 175.900 -0.040 0.000 1.152 575 Y CA 2.285 60.364 58.100 -0.035 0.000 1.136 575 Y CB -0.278 38.155 38.460 -0.044 0.000 0.975 575 Y HN 0.191 nan 8.280 nan 0.000 0.498 576 L N -0.281 120.985 121.223 0.073 0.000 2.046 576 L HA -0.212 4.128 4.340 0.001 0.000 0.208 576 L C 2.654 179.467 176.870 -0.095 0.000 1.077 576 L CA 1.540 56.348 54.840 -0.054 0.000 0.747 576 L CB -0.579 41.489 42.059 0.014 0.000 0.896 576 L HN 0.129 nan 8.230 nan 0.000 0.432 577 R N 0.002 120.477 120.500 -0.042 0.000 2.096 577 R HA -0.122 4.218 4.340 0.001 0.000 0.235 577 R C 2.315 178.576 176.300 -0.065 0.000 1.127 577 R CA 1.308 57.384 56.100 -0.040 0.000 0.968 577 R CB -0.391 29.906 30.300 -0.005 0.000 0.861 577 R HN 0.356 nan 8.270 nan 0.000 0.440 578 A N 0.558 123.326 122.820 -0.087 0.000 2.119 578 A HA -0.064 4.257 4.320 0.001 0.000 0.217 578 A C 1.445 178.945 177.584 -0.140 0.000 1.153 578 A CA 0.857 52.835 52.037 -0.098 0.000 0.692 578 A CB 0.022 18.966 19.000 -0.092 0.000 0.799 578 A HN 0.147 nan 8.150 nan 0.000 0.458 579 R N -0.357 120.026 120.500 -0.195 0.000 2.609 579 R HA 0.229 4.569 4.340 0.001 0.000 0.326 579 R C -0.044 176.174 176.300 -0.136 0.000 1.090 579 R CA -0.185 55.794 56.100 -0.202 0.000 1.072 579 R CB 0.300 30.401 30.300 -0.331 0.000 1.330 579 R HN 0.329 nan 8.270 nan 0.000 0.572 580 R N 1.018 121.458 120.500 -0.101 0.000 2.490 580 R HA 0.205 4.545 4.340 0.001 0.000 0.278 580 R C -2.246 174.019 176.300 -0.060 0.000 1.069 580 R CA -1.776 54.279 56.100 -0.074 0.000 1.080 580 R CB 0.270 30.535 30.300 -0.059 0.000 1.030 580 R HN -0.117 nan 8.270 nan 0.000 0.491 581 P HA 0.001 nan 4.420 nan 0.000 0.264 581 P C -1.929 175.352 177.300 -0.033 0.000 1.183 581 P CA -0.704 62.373 63.100 -0.038 0.000 0.763 581 P CB 0.268 31.949 31.700 -0.031 0.000 0.807 582 P HA -0.166 nan 4.420 nan 0.000 0.220 582 P C 0.964 178.252 177.300 -0.020 0.000 1.142 582 P CA 1.306 64.392 63.100 -0.024 0.000 0.801 582 P CB -0.242 31.445 31.700 -0.022 0.000 0.764 596 E N 2.491 122.644 120.200 -0.080 0.000 2.167 596 E HA 0.222 4.573 4.350 0.001 0.000 0.284 596 E C -0.430 176.113 176.600 -0.094 0.000 1.016 596 E CA -0.305 56.054 56.400 -0.069 0.000 0.817 596 E CB 0.933 30.604 29.700 -0.050 0.000 1.080 596 E HN 0.355 nan 8.360 nan 0.000 0.397 597 Q N 2.128 121.886 119.800 -0.072 0.000 2.474 597 Q HA 0.106 4.446 4.340 0.001 0.000 0.256 597 Q C 0.178 176.135 176.000 -0.072 0.000 1.048 597 Q CA 0.110 55.868 55.803 -0.075 0.000 0.922 597 Q CB 0.611 29.321 28.738 -0.048 0.000 1.288 597 Q HN 0.522 nan 8.270 nan 0.000 0.484 598 M N 1.712 121.264 119.600 -0.079 0.000 2.216 598 M HA 0.160 4.640 4.480 0.001 0.000 0.356 598 M C 0.269 176.555 176.300 -0.024 0.000 1.205 598 M CA -0.094 55.168 55.300 -0.063 0.000 1.122 598 M CB 0.793 33.338 32.600 -0.092 0.000 1.571 598 M HN 0.716 nan 8.290 nan 0.000 0.464 599 T N -0.944 113.609 114.554 -0.002 0.000 2.847 599 T HA 0.284 4.634 4.350 0.001 0.000 0.279 599 T C 0.936 175.680 174.700 0.073 0.000 0.984 599 T CA -0.619 61.510 62.100 0.049 0.000 0.988 599 T CB 0.864 69.764 68.868 0.054 0.000 1.040 599 T HN 0.522 nan 8.240 nan 0.000 0.528 600 F N 1.046 121.001 119.950 0.010 0.000 2.171 600 F HA 0.028 4.556 4.527 0.001 0.000 0.300 600 F C 2.408 178.242 175.800 0.056 0.000 1.090 600 F CA 1.684 59.714 58.000 0.050 0.000 1.293 600 F CB -0.278 38.764 39.000 0.071 0.000 1.013 600 F HN 0.711 nan 8.300 nan 0.000 0.486 601 K N 0.146 120.556 120.400 0.016 0.000 2.097 601 K HA -0.183 4.138 4.320 0.001 0.000 0.206 601 K C 1.736 178.267 176.600 -0.115 0.000 1.049 601 K CA 1.827 58.070 56.287 -0.073 0.000 0.933 601 K CB -0.316 32.205 32.500 0.036 0.000 0.717 601 K HN 0.220 nan 8.250 nan 0.000 0.442 602 D N 0.999 121.354 120.400 -0.075 0.000 2.144 602 D HA -0.167 4.473 4.640 0.001 0.000 0.199 602 D C 1.996 178.218 176.300 -0.130 0.000 0.984 602 D CA 1.033 54.995 54.000 -0.063 0.000 0.834 602 D CB -0.086 40.700 40.800 -0.024 0.000 0.955 602 D HN 0.270 nan 8.370 nan 0.000 0.465 603 L N 0.357 121.428 121.223 -0.253 0.000 2.056 603 L HA -0.121 4.219 4.340 0.001 0.000 0.207 603 L C 2.595 179.247 176.870 -0.362 0.000 1.078 603 L CA 0.584 55.150 54.840 -0.457 0.000 0.749 603 L CB -0.413 41.157 42.059 -0.814 0.000 0.901 603 L HN -0.076 nan 8.230 nan 0.000 0.433 604 V N -1.051 118.690 119.914 -0.289 0.000 2.358 604 V HA -0.271 3.850 4.120 0.001 0.000 0.246 604 V C 2.696 178.801 176.094 0.019 0.000 1.047 604 V CA 1.967 64.218 62.300 -0.082 0.000 1.035 604 V CB -0.300 31.383 31.823 -0.234 0.000 0.658 604 V HN 0.436 nan 8.190 nan 0.000 0.452 605 S N -1.148 114.538 115.700 -0.023 0.000 2.382 605 S HA -0.253 4.217 4.470 0.001 0.000 0.228 605 S C 2.125 176.797 174.600 0.120 0.000 1.027 605 S CA 1.833 60.075 58.200 0.069 0.000 0.991 605 S CB -0.608 62.605 63.200 0.021 0.000 0.823 605 S HN 0.737 nan 8.310 nan 0.000 0.469 606 C N 1.147 120.461 119.300 0.024 0.000 2.446 606 C HA -0.027 4.434 4.460 0.001 0.000 0.277 606 C C 2.742 177.767 174.990 0.058 0.000 1.275 606 C CA 1.731 60.751 59.018 0.005 0.000 1.727 606 C CB -1.789 25.911 27.740 -0.068 0.000 2.010 606 C HN 0.669 nan 8.230 nan 0.000 0.486 607 T N -0.503 114.105 114.554 0.090 0.000 2.777 607 T HA -0.149 4.201 4.350 0.001 0.000 0.266 607 T C 1.489 176.385 174.700 0.326 0.000 1.040 607 T CA 1.891 64.112 62.100 0.203 0.000 1.141 607 T CB -0.633 68.395 68.868 0.266 0.000 0.868 607 T HN 0.768 nan 8.240 nan 0.000 0.444 608 Y N 1.948 122.338 120.300 0.151 0.000 2.181 608 Y HA -0.146 4.405 4.550 0.001 0.000 0.288 608 Y C 2.506 178.473 175.900 0.113 0.000 1.146 608 Y CA 1.279 59.457 58.100 0.129 0.000 1.164 608 Y CB -0.452 38.053 38.460 0.075 0.000 0.982 608 Y HN 0.190 nan 8.280 nan 0.000 0.515 609 Q N 0.075 119.865 119.800 -0.017 0.000 2.096 609 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 609 Q C 2.309 178.257 176.000 -0.087 0.000 0.982 609 Q CA 2.052 57.781 55.803 -0.123 0.000 0.850 609 Q CB -0.255 28.492 28.738 0.015 0.000 0.901 609 Q HN 0.537 nan 8.270 nan 0.000 0.422 610 L N -0.094 121.154 121.223 0.041 0.000 2.093 610 L HA -0.143 4.197 4.340 0.001 0.000 0.208 610 L C 2.491 179.404 176.870 0.071 0.000 1.085 610 L CA 0.799 55.706 54.840 0.112 0.000 0.755 610 L CB -0.547 41.654 42.059 0.237 0.000 0.904 610 L HN 0.194 nan 8.230 nan 0.000 0.435 611 A N -0.214 122.637 122.820 0.052 0.000 1.902 611 A HA -0.181 4.139 4.320 0.001 0.000 0.217 611 A C 2.404 179.823 177.584 -0.275 0.000 1.181 611 A CA 1.255 53.141 52.037 -0.251 0.000 0.623 611 A CB -0.373 18.537 19.000 -0.150 0.000 0.818 611 A HN 0.214 nan 8.150 nan 0.000 0.443 612 R N -0.619 119.713 120.500 -0.280 0.000 2.081 612 R HA -0.112 4.228 4.340 0.001 0.000 0.235 612 R C 2.409 178.566 176.300 -0.238 0.000 1.131 612 R CA 1.377 57.336 56.100 -0.234 0.000 0.960 612 R CB -1.406 28.739 30.300 -0.258 0.000 0.856 612 R HN 0.541 nan 8.270 nan 0.000 0.436 613 G N 0.790 109.461 108.800 -0.216 0.000 2.446 613 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 613 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 613 G C 1.411 176.126 174.900 -0.308 0.000 1.168 613 G CA 0.590 45.526 45.100 -0.272 0.000 0.771 613 G HN 0.131 nan 8.290 nan 0.000 0.551 614 M N 0.567 119.909 119.600 -0.431 0.000 2.229 614 M HA 0.038 4.518 4.480 0.001 0.000 0.264 614 M C 2.230 178.093 176.300 -0.728 0.000 1.063 614 M CA 0.983 55.822 55.300 -0.767 0.000 1.114 614 M CB -0.956 30.700 32.600 -1.574 0.000 1.387 614 M HN 0.521 nan 8.290 nan 0.000 0.420 615 E N -0.451 119.460 120.200 -0.481 0.000 2.077 615 E HA -0.257 4.094 4.350 0.001 0.000 0.193 615 E C 2.096 178.590 176.600 -0.177 0.000 0.989 615 E CA 1.299 57.574 56.400 -0.208 0.000 0.800 615 E CB -0.281 29.366 29.700 -0.089 0.000 0.746 615 E HN 0.513 nan 8.360 nan 0.000 0.452 616 Y N 0.491 120.598 120.300 -0.322 0.000 2.145 616 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 616 Y C 2.081 177.861 175.900 -0.200 0.000 1.145 616 Y CA 1.322 59.251 58.100 -0.286 0.000 1.148 616 Y CB -0.251 37.864 38.460 -0.576 0.000 0.981 616 Y HN 0.114 nan 8.280 nan 0.000 0.507 617 L N 0.690 121.785 121.223 -0.213 0.000 2.013 617 L HA -0.242 4.098 4.340 0.001 0.000 0.212 617 L C 2.658 179.417 176.870 -0.185 0.000 1.073 617 L CA 2.166 56.916 54.840 -0.149 0.000 0.753 617 L CB -1.587 40.475 42.059 0.005 0.000 0.890 617 L HN 0.398 nan 8.230 nan 0.000 0.432 618 A N -1.342 121.345 122.820 -0.222 0.000 1.972 618 A HA -0.204 4.116 4.320 0.001 0.000 0.219 618 A C 2.436 179.787 177.584 -0.388 0.000 1.169 618 A CA 1.877 53.684 52.037 -0.383 0.000 0.635 618 A CB -0.868 17.899 19.000 -0.387 0.000 0.810 618 A HN 0.599 nan 8.150 nan 0.000 0.446 619 S N -1.158 114.351 115.700 -0.318 0.000 2.474 619 S HA -0.091 4.380 4.470 0.001 0.000 0.235 619 S C 1.320 175.763 174.600 -0.261 0.000 0.997 619 S CA 1.036 59.078 58.200 -0.263 0.000 0.949 619 S CB -0.154 62.901 63.200 -0.241 0.000 0.766 619 S HN 0.518 nan 8.310 nan 0.000 0.517 620 Q N 1.030 120.635 119.800 -0.324 0.000 2.222 620 Q HA 0.279 4.620 4.340 0.001 0.000 0.206 620 Q C -0.254 175.702 176.000 -0.072 0.000 0.877 620 Q CA 0.031 55.693 55.803 -0.235 0.000 0.958 620 Q CB -0.111 28.426 28.738 -0.335 0.000 1.075 620 Q HN 0.683 nan 8.270 nan 0.000 0.483 621 K N -0.561 119.836 120.400 -0.006 0.000 3.069 621 K HA -0.192 4.128 4.320 0.001 0.000 0.267 621 K C -0.188 176.530 176.600 0.197 0.000 1.082 621 K CA 0.644 57.025 56.287 0.158 0.000 0.782 621 K CB -2.348 30.207 32.500 0.093 0.000 1.230 621 K HN 0.349 nan 8.250 nan 0.000 0.488 622 C N 1.401 120.820 119.300 0.199 0.000 2.322 622 C HA 0.673 5.133 4.460 0.001 0.000 0.324 622 C C 0.242 175.397 174.990 0.275 0.000 1.284 622 C CA -0.999 58.131 59.018 0.186 0.000 1.606 622 C CB -0.008 27.816 27.740 0.139 0.000 2.251 622 C HN 0.379 nan 8.230 nan 0.000 0.502 623 I N 5.116 125.810 120.570 0.207 0.000 2.339 623 I HA 0.346 4.517 4.170 0.001 0.000 0.290 623 I C 1.112 177.305 176.117 0.126 0.000 0.994 623 I CA -0.419 61.022 61.300 0.234 0.000 1.191 623 I CB 0.979 39.097 38.000 0.197 0.000 1.343 623 I HN 0.790 nan 8.210 nan 0.000 0.458 624 H N 6.975 126.089 119.070 0.074 0.000 2.343 624 H HA 0.024 4.581 4.556 0.001 0.000 0.303 624 H C 1.029 176.277 175.328 -0.135 0.000 1.068 624 H CA 1.909 57.920 56.048 -0.062 0.000 1.359 624 H CB 0.412 30.105 29.762 -0.114 0.000 1.402 624 H HN 0.822 nan 8.280 nan 0.000 0.515 625 R N -0.829 119.728 120.500 0.095 0.000 3.862 625 R HA -0.189 4.152 4.340 0.001 0.000 0.470 625 R C -0.220 176.154 176.300 0.124 0.000 0.879 625 R CA 1.388 57.424 56.100 -0.107 0.000 1.508 625 R CB -1.431 28.540 30.300 -0.549 0.000 2.170 625 R HN 0.316 nan 8.270 nan 0.000 0.496 626 D N 0.142 120.737 120.400 0.325 0.000 2.819 626 D HA 0.182 4.822 4.640 0.001 0.000 0.326 626 D C -0.941 175.449 176.300 0.151 0.000 1.408 626 D CA -0.440 53.675 54.000 0.193 0.000 0.811 626 D CB 0.354 41.168 40.800 0.023 0.000 1.148 626 D HN -0.015 nan 8.370 nan 0.000 0.457 627 L N 1.526 122.800 121.223 0.086 0.000 2.455 627 L HA 0.581 4.922 4.340 0.001 0.000 0.272 627 L C -0.137 176.680 176.870 -0.088 0.000 1.174 627 L CA 0.379 55.142 54.840 -0.128 0.000 0.869 627 L CB 0.560 42.646 42.059 0.045 0.000 1.130 627 L HN 0.255 nan 8.230 nan 0.000 0.474 628 A N 3.427 126.149 122.820 -0.164 0.000 2.569 628 A HA 0.610 4.930 4.320 0.001 0.000 0.292 628 A C 0.386 177.916 177.584 -0.090 0.000 1.032 628 A CA -0.139 51.779 52.037 -0.198 0.000 0.669 628 A CB -0.164 18.343 19.000 -0.823 0.000 1.290 628 A HN 0.984 nan 8.150 nan 0.000 0.422 629 A N 0.838 123.683 122.820 0.041 0.000 1.948 629 A HA -0.169 4.151 4.320 0.001 0.000 0.220 629 A C 1.861 179.433 177.584 -0.020 0.000 1.177 629 A CA 2.159 54.216 52.037 0.033 0.000 0.636 629 A CB -0.641 18.424 19.000 0.108 0.000 0.815 629 A HN 1.220 nan 8.150 nan 0.000 0.449 630 R N -0.496 119.971 120.500 -0.056 0.000 2.285 630 R HA 0.032 4.373 4.340 0.001 0.000 0.213 630 R C 0.591 176.840 176.300 -0.085 0.000 1.068 630 R CA 1.510 57.569 56.100 -0.067 0.000 1.004 630 R CB -0.633 29.609 30.300 -0.097 0.000 0.873 630 R HN 0.601 nan 8.270 nan 0.000 0.467 631 N N 0.400 119.033 118.700 -0.111 0.000 2.275 631 N HA 0.149 4.890 4.740 0.001 0.000 0.236 631 N C -1.320 174.133 175.510 -0.095 0.000 1.154 631 N CA -0.352 52.639 53.050 -0.099 0.000 0.866 631 N CB 1.305 39.725 38.487 -0.112 0.000 1.093 631 N HN -0.082 nan 8.380 nan 0.000 0.515 632 V N 1.660 121.526 119.914 -0.080 0.000 2.604 632 V HA 0.464 4.584 4.120 0.001 0.000 0.305 632 V C -0.261 175.785 176.094 -0.080 0.000 1.043 632 V CA -0.704 61.549 62.300 -0.078 0.000 0.888 632 V CB 2.379 34.154 31.823 -0.080 0.000 0.995 632 V HN 0.089 nan 8.190 nan 0.000 0.429 633 L N 4.031 125.204 121.223 -0.084 0.000 2.334 633 L HA 0.737 5.077 4.340 0.001 0.000 0.273 633 L C -0.862 175.908 176.870 -0.167 0.000 1.013 633 L CA -0.949 53.824 54.840 -0.111 0.000 0.816 633 L CB 2.224 44.232 42.059 -0.085 0.000 1.278 633 L HN 0.347 nan 8.230 nan 0.000 0.431 634 V N 0.161 119.938 119.914 -0.227 0.000 2.448 634 V HA 0.392 4.512 4.120 0.001 0.000 0.295 634 V C 0.409 176.361 176.094 -0.236 0.000 1.025 634 V CA -0.683 61.434 62.300 -0.306 0.000 0.859 634 V CB 1.601 33.070 31.823 -0.590 0.000 0.988 634 V HN 0.923 nan 8.190 nan 0.000 0.431 635 T N 1.085 115.526 114.554 -0.187 0.000 2.770 635 T HA 0.454 4.804 4.350 0.001 0.000 0.281 635 T C 1.465 176.100 174.700 -0.109 0.000 0.981 635 T CA 0.366 62.378 62.100 -0.147 0.000 0.955 635 T CB 0.952 69.759 68.868 -0.101 0.000 1.060 635 T HN 0.823 nan 8.240 nan 0.000 0.531 636 E N 0.461 120.617 120.200 -0.073 0.000 2.160 636 E HA -0.141 4.210 4.350 0.001 0.000 0.195 636 E C 1.623 178.214 176.600 -0.015 0.000 0.991 636 E CA 1.372 57.755 56.400 -0.029 0.000 0.810 636 E CB -0.826 28.870 29.700 -0.007 0.000 0.742 636 E HN 0.702 nan 8.360 nan 0.000 0.466 637 N N 1.064 119.748 118.700 -0.027 0.000 2.327 637 N HA 0.015 4.755 4.740 0.001 0.000 0.231 637 N C -0.440 175.055 175.510 -0.026 0.000 1.130 637 N CA 0.275 53.316 53.050 -0.016 0.000 0.845 637 N CB 0.607 39.085 38.487 -0.015 0.000 1.073 637 N HN 0.333 nan 8.380 nan 0.000 0.496 638 N N -0.199 118.471 118.700 -0.049 0.000 2.725 638 N HA -0.147 4.594 4.740 0.001 0.000 0.249 638 N C -0.631 174.818 175.510 -0.102 0.000 1.103 638 N CA 0.416 53.412 53.050 -0.090 0.000 0.707 638 N CB -1.569 36.909 38.487 -0.015 0.000 1.043 638 N HN 0.050 nan 8.380 nan 0.000 0.553 639 V N 1.421 121.278 119.914 -0.094 0.000 2.546 639 V HA 0.253 4.373 4.120 0.001 0.000 0.284 639 V C 0.987 177.017 176.094 -0.106 0.000 1.050 639 V CA -0.256 61.999 62.300 -0.075 0.000 0.981 639 V CB 1.451 33.239 31.823 -0.058 0.000 0.990 639 V HN 0.100 nan 8.190 nan 0.000 0.474 640 M N 4.735 124.284 119.600 -0.084 0.000 2.180 640 M HA 0.447 4.928 4.480 0.001 0.000 0.358 640 M C -0.379 175.891 176.300 -0.050 0.000 1.233 640 M CA -0.202 55.043 55.300 -0.092 0.000 1.114 640 M CB 0.531 33.090 32.600 -0.068 0.000 1.594 640 M HN 0.498 nan 8.290 nan 0.000 0.467 641 K N 3.118 123.487 120.400 -0.052 0.000 2.502 641 K HA 0.564 4.884 4.320 0.001 0.000 0.254 641 K C -0.766 175.842 176.600 0.013 0.000 0.947 641 K CA -0.317 55.968 56.287 -0.002 0.000 0.834 641 K CB 1.848 34.347 32.500 -0.002 0.000 1.112 641 K HN 0.595 nan 8.250 nan 0.000 0.427 642 I N 3.148 123.744 120.570 0.043 0.000 2.683 642 I HA 0.102 4.272 4.170 0.001 0.000 0.286 642 I C 0.470 176.663 176.117 0.126 0.000 1.175 642 I CA 0.417 61.718 61.300 0.003 0.000 1.429 642 I CB 0.728 38.715 38.000 -0.020 0.000 1.371 642 I HN 0.696 nan 8.210 nan 0.000 0.569 643 A N 4.331 127.166 122.820 0.025 0.000 2.507 643 A HA 0.558 4.878 4.320 0.001 0.000 0.284 643 A C -0.328 177.269 177.584 0.021 0.000 1.281 643 A CA -0.450 51.669 52.037 0.137 0.000 0.744 643 A CB 0.852 19.907 19.000 0.092 0.000 1.332 643 A HN 0.676 nan 8.150 nan 0.000 0.454 644 D N -1.658 118.802 120.400 0.099 0.000 3.082 644 D HA -0.151 4.489 4.640 0.001 0.000 0.234 644 D C -0.749 175.457 176.300 -0.156 0.000 1.159 644 D CA 0.599 54.609 54.000 0.017 0.000 0.875 644 D CB -1.291 39.495 40.800 -0.024 0.000 0.946 644 D HN 0.406 nan 8.370 nan 0.000 0.411 645 F N -0.023 119.859 119.950 -0.113 0.000 2.696 645 F HA 0.334 4.861 4.527 0.000 0.000 0.296 645 F C 2.288 177.964 175.800 -0.207 0.000 1.181 645 F CA 0.285 58.144 58.000 -0.236 0.000 1.411 645 F CB 0.306 39.220 39.000 -0.142 0.000 1.014 645 F HN 0.338 nan 8.300 nan 0.000 0.512 646 G N -0.342 108.416 108.800 -0.070 0.000 2.559 646 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 646 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 646 G C 1.319 176.159 174.900 -0.100 0.000 1.126 646 G CA 0.598 45.661 45.100 -0.062 0.000 0.778 646 G HN 0.464 nan 8.290 nan 0.000 0.543 647 L N -0.281 120.835 121.223 -0.178 0.000 2.966 647 L HA 0.414 4.754 4.340 0.001 0.000 0.262 647 L C 1.472 178.217 176.870 -0.208 0.000 1.165 647 L CA -0.439 54.295 54.840 -0.177 0.000 0.978 647 L CB 0.479 42.430 42.059 -0.180 0.000 1.337 647 L HN 0.143 nan 8.230 nan 0.000 0.563 648 A N 1.115 123.801 122.820 -0.222 0.000 2.507 648 A HA 0.484 4.804 4.320 0.001 0.000 0.235 648 A C 0.041 177.585 177.584 -0.067 0.000 1.070 648 A CA 0.430 52.381 52.037 -0.144 0.000 0.768 648 A CB 0.227 19.248 19.000 0.035 0.000 1.011 648 A HN 0.214 nan 8.150 nan 0.000 0.502 649 R N 0.412 120.886 120.500 -0.043 0.000 2.707 649 R HA 0.283 4.624 4.340 0.001 0.000 0.272 649 R C -1.414 174.894 176.300 0.014 0.000 1.011 649 R CA -0.771 55.314 56.100 -0.026 0.000 0.893 649 R CB 1.349 31.614 30.300 -0.058 0.000 1.233 649 R HN 0.972 nan 8.270 nan 0.000 0.464 650 D N 0.468 120.876 120.400 0.013 0.000 2.382 650 D HA 0.024 4.664 4.640 0.001 0.000 0.245 650 D C 1.366 177.684 176.300 0.030 0.000 1.120 650 D CA -0.356 53.661 54.000 0.029 0.000 0.890 650 D CB 0.791 41.599 40.800 0.014 0.000 1.201 650 D HN 0.429 nan 8.370 nan 0.000 0.433 651 I N 3.220 123.819 120.570 0.049 0.000 2.300 651 I HA -0.282 3.889 4.170 0.001 0.000 0.252 651 I C 1.165 177.289 176.117 0.012 0.000 1.119 651 I CA 1.555 62.871 61.300 0.028 0.000 1.384 651 I CB -0.319 37.702 38.000 0.034 0.000 1.062 651 I HN 0.485 nan 8.210 nan 0.000 0.426 652 N N 0.199 118.896 118.700 -0.006 0.000 2.398 652 N HA -0.015 4.725 4.740 0.001 0.000 0.188 652 N C 0.526 176.012 175.510 -0.039 0.000 1.122 652 N CA 0.323 53.346 53.050 -0.044 0.000 0.866 652 N CB -0.549 37.911 38.487 -0.045 0.000 0.970 652 N HN 0.528 nan 8.380 nan 0.000 0.462 653 N N 1.076 119.769 118.700 -0.012 0.000 3.271 653 N HA 0.134 4.874 4.740 0.001 0.000 0.303 653 N C -1.197 174.316 175.510 0.004 0.000 1.415 653 N CA -0.051 52.992 53.050 -0.011 0.000 1.159 653 N CB 0.162 38.642 38.487 -0.012 0.000 1.432 653 N HN -0.111 nan 8.380 nan 0.000 0.521 654 I N 0.992 121.578 120.570 0.026 0.000 2.571 654 I HA 0.145 4.315 4.170 0.001 0.000 0.289 654 I C -0.737 175.444 176.117 0.107 0.000 1.115 654 I CA -0.619 60.733 61.300 0.086 0.000 1.045 654 I CB 1.945 40.065 38.000 0.199 0.000 1.238 654 I HN 0.133 nan 8.210 nan 0.000 0.424 655 D N 6.143 126.593 120.400 0.082 0.000 2.453 655 D HA 0.122 4.762 4.640 0.001 0.000 0.223 655 D C -0.404 175.960 176.300 0.105 0.000 1.183 655 D CA -0.192 53.848 54.000 0.066 0.000 0.933 655 D CB 0.102 40.924 40.800 0.036 0.000 1.038 655 D HN 0.074 nan 8.370 nan 0.000 0.513 656 Y N 2.597 122.758 120.300 -0.232 0.000 2.810 656 Y HA -0.095 4.456 4.550 0.000 0.000 0.332 656 Y C 1.078 176.724 175.900 -0.423 0.000 1.243 656 Y CA 0.332 58.128 58.100 -0.506 0.000 1.537 656 Y CB -0.187 37.725 38.460 -0.913 0.000 1.265 656 Y HN 0.438 nan 8.280 nan 0.000 0.572 657 Y N -0.814 119.537 120.300 0.086 0.000 4.936 657 Y HA -0.335 4.215 4.550 0.000 0.000 0.260 657 Y C 0.722 176.641 175.900 0.031 0.000 0.928 657 Y CA 0.190 58.317 58.100 0.044 0.000 1.869 657 Y CB -1.022 37.478 38.460 0.067 0.000 1.344 657 Y HN 0.336 nan 8.280 nan 0.000 0.521 658 K N 1.828 122.312 120.400 0.140 0.000 2.218 658 K HA 0.412 4.732 4.320 0.001 0.000 0.276 658 K C 1.036 177.670 176.600 0.056 0.000 1.022 658 K CA 0.548 56.888 56.287 0.088 0.000 0.946 658 K CB 1.107 33.643 32.500 0.060 0.000 1.000 658 K HN 0.316 nan 8.250 nan 0.000 0.468 659 K N 1.001 121.426 120.400 0.042 0.000 2.280 659 K HA -0.106 4.215 4.320 0.001 0.000 0.202 659 K C 1.635 178.240 176.600 0.009 0.000 1.047 659 K CA 2.163 58.463 56.287 0.022 0.000 0.942 659 K CB -0.933 31.577 32.500 0.017 0.000 0.739 659 K HN 0.802 nan 8.250 nan 0.000 0.457 660 T N -2.615 111.946 114.554 0.013 0.000 3.100 660 T HA 0.076 4.426 4.350 0.001 0.000 0.253 660 T C 0.932 175.632 174.700 0.000 0.000 1.118 660 T CA 0.382 62.485 62.100 0.005 0.000 1.058 660 T CB -0.205 68.666 68.868 0.006 0.000 0.953 660 T HN 0.261 nan 8.240 nan 0.000 0.515 661 T N 4.047 118.603 114.554 0.004 0.000 2.870 661 T HA 0.223 4.574 4.350 0.001 0.000 0.300 661 T C 0.475 175.169 174.700 -0.010 0.000 0.989 661 T CA -0.274 61.825 62.100 -0.001 0.000 1.139 661 T CB 0.218 69.089 68.868 0.006 0.000 0.920 661 T HN 0.398 nan 8.240 nan 0.000 0.537 662 N N 1.155 119.848 118.700 -0.013 0.000 2.828 662 N HA -0.155 4.586 4.740 0.001 0.000 0.248 662 N C 1.276 176.781 175.510 -0.008 0.000 1.044 662 N CA 1.052 54.098 53.050 -0.006 0.000 0.851 662 N CB -1.394 37.110 38.487 0.029 0.000 1.136 662 N HN 0.845 nan 8.380 nan 0.000 0.572 663 G N -0.300 108.492 108.800 -0.013 0.000 2.559 663 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 663 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 663 G C 1.266 176.168 174.900 0.003 0.000 1.126 663 G CA 0.362 45.457 45.100 -0.008 0.000 0.778 663 G HN 0.382 nan 8.290 nan 0.000 0.543 664 R N -0.322 120.177 120.500 -0.002 0.000 2.586 664 R HA 0.316 4.657 4.340 0.001 0.000 0.336 664 R C -0.383 175.922 176.300 0.008 0.000 1.060 664 R CA -0.229 55.871 56.100 0.000 0.000 1.079 664 R CB 0.305 30.595 30.300 -0.015 0.000 1.317 664 R HN 0.235 nan 8.270 nan 0.000 0.568 665 L N 2.023 123.266 121.223 0.033 0.000 2.282 665 L HA 0.410 4.751 4.340 0.001 0.000 0.288 665 L C -2.182 174.762 176.870 0.122 0.000 1.033 665 L CA -2.327 52.553 54.840 0.067 0.000 0.807 665 L CB 1.135 43.253 42.059 0.098 0.000 1.209 665 L HN -0.292 nan 8.230 nan 0.000 0.423 666 P HA -0.040 nan 4.420 nan 0.000 0.258 666 P C 1.103 178.605 177.300 0.336 0.000 1.187 666 P CA 0.003 63.242 63.100 0.232 0.000 0.767 666 P CB 0.691 32.506 31.700 0.192 0.000 0.770 667 V N 4.767 124.830 119.914 0.248 0.000 2.317 667 V HA -0.305 3.815 4.120 0.001 0.000 0.251 667 V C 2.004 178.133 176.094 0.058 0.000 1.065 667 V CA 1.853 64.263 62.300 0.184 0.000 1.049 667 V CB -0.772 31.127 31.823 0.128 0.000 0.651 667 V HN 0.621 nan 8.190 nan 0.000 0.450 668 K N -1.627 118.836 120.400 0.104 0.000 2.442 668 K HA -0.127 4.194 4.320 0.001 0.000 0.198 668 K C 1.555 178.105 176.600 -0.084 0.000 1.042 668 K CA 1.048 57.266 56.287 -0.115 0.000 0.958 668 K CB -0.081 32.229 32.500 -0.316 0.000 0.766 668 K HN 0.604 nan 8.250 nan 0.000 0.474 669 W N 0.193 121.603 121.300 0.184 0.000 3.008 669 W HA 0.257 4.918 4.660 0.001 0.000 0.355 669 W C 0.374 177.098 176.519 0.342 0.000 1.095 669 W CA -0.635 56.878 57.345 0.281 0.000 1.738 669 W CB 0.299 29.892 29.460 0.222 0.000 1.091 669 W HN -0.014 nan 8.180 nan 0.000 0.574 670 M N 1.483 121.317 119.600 0.390 0.000 2.216 670 M HA 0.516 4.996 4.480 0.001 0.000 0.356 670 M C 0.378 176.544 176.300 -0.224 0.000 1.205 670 M CA 0.052 55.479 55.300 0.212 0.000 1.122 670 M CB 1.140 33.878 32.600 0.230 0.000 1.571 670 M HN -0.138 nan 8.290 nan 0.000 0.464 671 A N 6.687 129.262 122.820 -0.408 0.000 2.477 671 A HA 0.348 4.668 4.320 0.001 0.000 0.246 671 A C -2.129 175.056 177.584 -0.666 0.000 1.078 671 A CA -1.286 50.150 52.037 -1.002 0.000 0.770 671 A CB -0.412 18.315 19.000 -0.454 0.000 1.011 671 A HN 0.758 nan 8.150 nan 0.000 0.494 672 P HA -0.248 nan 4.420 nan 0.000 0.216 672 P C 1.399 178.433 177.300 -0.443 0.000 1.157 672 P CA 1.754 64.561 63.100 -0.487 0.000 0.880 672 P CB 0.101 31.648 31.700 -0.255 0.000 0.791 673 E N 0.146 120.199 120.200 -0.245 0.000 2.265 673 E HA -0.165 4.185 4.350 0.001 0.000 0.196 673 E C 1.803 178.285 176.600 -0.196 0.000 0.996 673 E CA 1.513 57.832 56.400 -0.135 0.000 0.832 673 E CB -1.036 28.601 29.700 -0.105 0.000 0.756 673 E HN 0.158 nan 8.360 nan 0.000 0.491 674 A N 1.346 124.012 122.820 -0.257 0.000 1.933 674 A HA -0.098 4.222 4.320 0.001 0.000 0.218 674 A C 2.198 179.670 177.584 -0.187 0.000 1.175 674 A CA 1.576 53.518 52.037 -0.159 0.000 0.628 674 A CB -0.458 18.512 19.000 -0.049 0.000 0.814 674 A HN 0.320 nan 8.150 nan 0.000 0.444 675 L N -2.148 118.847 121.223 -0.381 0.000 2.200 675 L HA 0.267 4.607 4.340 0.001 0.000 0.200 675 L C 2.202 178.907 176.870 -0.275 0.000 1.072 675 L CA 1.225 55.800 54.840 -0.441 0.000 0.787 675 L CB -0.524 41.008 42.059 -0.877 0.000 0.957 675 L HN 0.406 nan 8.230 nan 0.000 0.459 676 F N 0.165 119.941 119.950 -0.290 0.000 2.102 676 F HA -0.202 4.326 4.527 0.000 0.000 0.298 676 F C 1.757 177.485 175.800 -0.119 0.000 1.105 676 F CA 1.054 58.933 58.000 -0.202 0.000 1.239 676 F CB -0.068 38.820 39.000 -0.188 0.000 0.991 676 F HN 0.189 nan 8.300 nan 0.000 0.474 677 D N -0.921 119.535 120.400 0.093 0.000 2.389 677 D HA 0.035 4.675 4.640 0.001 0.000 0.206 677 D C 0.230 176.574 176.300 0.073 0.000 1.055 677 D CA 0.230 54.277 54.000 0.080 0.000 0.856 677 D CB 0.193 41.029 40.800 0.060 0.000 0.957 677 D HN -0.014 nan 8.370 nan 0.000 0.509 678 R N 0.312 120.800 120.500 -0.020 0.000 3.332 678 R HA -0.123 4.217 4.340 0.001 0.000 0.263 678 R C -0.095 176.080 176.300 -0.210 0.000 1.053 678 R CA 0.339 56.407 56.100 -0.053 0.000 0.705 678 R CB -2.841 27.480 30.300 0.034 0.000 1.166 678 R HN 0.299 nan 8.270 nan 0.000 0.427 679 V N -3.821 115.900 119.914 -0.321 0.000 3.156 679 V HA 0.901 5.021 4.120 0.001 0.000 0.311 679 V C -0.857 175.063 176.094 -0.291 0.000 1.208 679 V CA -1.082 60.804 62.300 -0.691 0.000 1.063 679 V CB 3.228 34.453 31.823 -0.996 0.000 1.098 679 V HN 0.177 nan 8.190 nan 0.000 0.452 680 Y N 0.377 120.465 120.300 -0.354 0.000 2.333 680 Y HA 0.620 5.170 4.550 0.001 0.000 0.319 680 Y C -0.221 175.637 175.900 -0.070 0.000 1.200 680 Y CA 0.466 58.487 58.100 -0.131 0.000 1.084 680 Y CB 1.794 40.217 38.460 -0.062 0.000 1.268 680 Y HN 1.278 nan 8.280 nan 0.000 0.422 681 T N -0.399 114.043 114.554 -0.187 0.000 2.773 681 T HA 0.311 4.662 4.350 0.001 0.000 0.278 681 T C 0.615 175.260 174.700 -0.091 0.000 1.011 681 T CA -0.600 61.435 62.100 -0.109 0.000 1.014 681 T CB 1.211 70.041 68.868 -0.064 0.000 1.293 681 T HN 0.681 nan 8.240 nan 0.000 0.554 682 H N 0.160 119.323 119.070 0.154 0.000 2.421 682 H HA -0.032 4.524 4.556 0.001 0.000 0.298 682 H C 2.122 177.524 175.328 0.124 0.000 1.087 682 H CA 1.493 57.677 56.048 0.226 0.000 1.330 682 H CB -0.008 29.886 29.762 0.220 0.000 1.388 682 H HN 0.503 nan 8.280 nan 0.000 0.526 683 Q N 0.417 120.276 119.800 0.098 0.000 2.291 683 Q HA -0.036 4.304 4.340 0.001 0.000 0.205 683 Q C 2.322 178.328 176.000 0.009 0.000 0.970 683 Q CA 0.540 56.345 55.803 0.004 0.000 0.876 683 Q CB -0.107 28.633 28.738 0.004 0.000 0.935 683 Q HN 0.344 nan 8.270 nan 0.000 0.455 684 S N 1.252 116.876 115.700 -0.127 0.000 2.406 684 S HA -0.099 4.371 4.470 0.001 0.000 0.228 684 S C 1.322 175.940 174.600 0.031 0.000 1.020 684 S CA 0.931 58.958 58.200 -0.288 0.000 0.965 684 S CB -0.028 62.480 63.200 -1.153 0.000 0.798 684 S HN 0.305 nan 8.310 nan 0.000 0.488 685 D N 1.232 121.761 120.400 0.216 0.000 2.144 685 D HA -0.070 4.570 4.640 0.001 0.000 0.200 685 D C 2.199 178.834 176.300 0.559 0.000 0.978 685 D CA 1.061 55.386 54.000 0.542 0.000 0.833 685 D CB -0.400 40.831 40.800 0.719 0.000 0.961 685 D HN 0.378 nan 8.370 nan 0.000 0.470 686 V N -0.848 119.184 119.914 0.196 0.000 2.490 686 V HA -0.140 3.981 4.120 0.001 0.000 0.250 686 V C 2.146 178.405 176.094 0.275 0.000 1.061 686 V CA 1.208 63.473 62.300 -0.059 0.000 1.064 686 V CB -0.874 30.661 31.823 -0.479 0.000 0.670 686 V HN 0.290 nan 8.190 nan 0.000 0.461 687 W N 1.762 123.167 121.300 0.175 0.000 2.333 687 W HA -0.191 4.469 4.660 0.001 0.000 0.316 687 W C 2.459 179.227 176.519 0.416 0.000 1.215 687 W CA 2.663 60.187 57.345 0.298 0.000 1.278 687 W CB -0.847 28.757 29.460 0.240 0.000 1.154 687 W HN 0.437 nan 8.180 nan 0.000 0.486 688 S N 0.824 116.968 115.700 0.741 0.000 2.370 688 S HA -0.253 4.218 4.470 0.001 0.000 0.226 688 S C 1.596 176.518 174.600 0.537 0.000 1.033 688 S CA 1.690 60.294 58.200 0.674 0.000 1.011 688 S CB -1.167 62.393 63.200 0.600 0.000 0.852 688 S HN 0.329 nan 8.310 nan 0.000 0.457 689 F N 2.604 122.783 119.950 0.382 0.000 2.161 689 F HA -0.068 4.459 4.527 0.001 0.000 0.300 689 F C 2.247 178.177 175.800 0.216 0.000 1.089 689 F CA 1.181 59.368 58.000 0.312 0.000 1.282 689 F CB -0.891 38.351 39.000 0.403 0.000 1.010 689 F HN 0.223 nan 8.300 nan 0.000 0.485 690 G N -0.198 108.722 108.800 0.200 0.000 2.421 690 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 690 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 690 G C 1.736 176.782 174.900 0.242 0.000 1.171 690 G CA 1.219 46.263 45.100 -0.093 0.000 0.775 690 G HN 0.330 nan 8.290 nan 0.000 0.543 691 V N 0.820 121.015 119.914 0.468 0.000 2.407 691 V HA -0.125 3.996 4.120 0.001 0.000 0.248 691 V C 2.672 178.959 176.094 0.322 0.000 1.055 691 V CA 1.563 64.063 62.300 0.333 0.000 1.049 691 V CB -0.455 31.400 31.823 0.052 0.000 0.662 691 V HN 0.364 nan 8.190 nan 0.000 0.455 692 L N -0.424 120.953 121.223 0.258 0.000 2.042 692 L HA -0.189 4.152 4.340 0.001 0.000 0.210 692 L C 2.285 179.176 176.870 0.036 0.000 1.076 692 L CA 2.051 56.977 54.840 0.143 0.000 0.749 692 L CB -0.518 41.514 42.059 -0.043 0.000 0.893 692 L HN 0.222 nan 8.230 nan 0.000 0.432 693 M N -2.337 117.211 119.600 -0.086 0.000 2.108 693 M HA -0.263 4.217 4.480 0.001 0.000 0.261 693 M C 2.183 178.655 176.300 0.285 0.000 1.066 693 M CA 2.291 57.606 55.300 0.024 0.000 1.107 693 M CB -0.634 31.930 32.600 -0.060 0.000 1.356 693 M HN 0.517 nan 8.290 nan 0.000 0.406 694 W N 1.602 122.979 121.300 0.129 0.000 2.358 694 W HA -0.183 4.477 4.660 0.001 0.000 0.303 694 W C 2.042 178.640 176.519 0.131 0.000 1.208 694 W CA 1.715 59.163 57.345 0.171 0.000 1.274 694 W CB -0.065 29.504 29.460 0.182 0.000 1.138 694 W HN 0.208 nan 8.180 nan 0.000 0.515 695 E N -0.037 120.395 120.200 0.386 0.000 2.110 695 E HA -0.243 4.107 4.350 0.001 0.000 0.193 695 E C 2.086 178.703 176.600 0.028 0.000 0.988 695 E CA 1.665 58.204 56.400 0.232 0.000 0.804 695 E CB -0.469 29.417 29.700 0.309 0.000 0.745 695 E HN 0.387 nan 8.360 nan 0.000 0.458 696 I N 0.162 120.739 120.570 0.012 0.000 2.202 696 I HA -0.238 3.933 4.170 0.001 0.000 0.242 696 I C 1.764 177.693 176.117 -0.315 0.000 1.091 696 I CA 1.172 62.381 61.300 -0.152 0.000 1.368 696 I CB -0.128 37.746 38.000 -0.210 0.000 1.058 696 I HN 0.024 nan 8.210 nan 0.000 0.410 697 F N 0.460 120.322 119.950 -0.146 0.000 2.748 697 F HA -0.070 4.457 4.527 0.001 0.000 0.299 697 F C 2.221 177.856 175.800 -0.275 0.000 1.154 697 F CA 0.960 58.856 58.000 -0.174 0.000 1.446 697 F CB -0.398 38.518 39.000 -0.139 0.000 1.112 697 F HN 0.124 nan 8.300 nan 0.000 0.584 698 T N -3.210 111.171 114.554 -0.287 0.000 3.092 698 T HA 0.242 4.593 4.350 0.001 0.000 0.258 698 T C 0.730 175.303 174.700 -0.213 0.000 1.031 698 T CA -0.149 61.724 62.100 -0.379 0.000 0.925 698 T CB -0.535 67.870 68.868 -0.771 0.000 1.036 698 T HN 0.191 nan 8.240 nan 0.000 0.544 699 L N 0.562 121.685 121.223 -0.167 0.000 3.717 699 L HA -0.191 4.149 4.340 0.001 0.000 0.411 699 L C 1.144 177.976 176.870 -0.063 0.000 1.233 699 L CA 0.444 55.215 54.840 -0.115 0.000 0.917 699 L CB -2.452 39.546 42.059 -0.102 0.000 1.902 699 L HN 0.731 nan 8.230 nan 0.000 0.894 700 G N -1.443 107.335 108.800 -0.036 0.000 2.131 700 G HA2 -0.045 3.916 3.960 0.001 0.000 0.201 700 G HA3 -0.045 3.916 3.960 0.001 0.000 0.201 700 G C 0.477 175.417 174.900 0.068 0.000 1.000 700 G CA -0.010 45.112 45.100 0.036 0.000 0.680 700 G HN 1.046 nan 8.290 nan 0.000 0.514 701 G N -0.160 108.660 108.800 0.034 0.000 2.634 701 G HA2 0.540 4.501 3.960 0.001 0.000 0.255 701 G HA3 0.540 4.501 3.960 0.001 0.000 0.255 701 G C 0.345 175.422 174.900 0.294 0.000 1.205 701 G CA 0.555 45.719 45.100 0.107 0.000 0.884 701 G HN 0.888 nan 8.290 nan 0.000 0.549 702 S N 2.218 118.093 115.700 0.291 0.000 2.499 702 S HA 0.425 4.895 4.470 0.001 0.000 0.279 702 S C -2.043 172.654 174.600 0.161 0.000 1.219 702 S CA -0.830 57.513 58.200 0.238 0.000 1.062 702 S CB 1.662 64.957 63.200 0.158 0.000 0.978 702 S HN 0.563 nan 8.310 nan 0.000 0.489 703 P HA 0.056 nan 4.420 nan 0.000 0.269 703 P C -0.825 176.149 177.300 -0.544 0.000 1.215 703 P CA -0.089 62.573 63.100 -0.731 0.000 0.780 703 P CB -0.079 31.033 31.700 -0.979 0.000 0.898 704 Y N -1.277 118.639 120.300 -0.640 0.000 2.981 704 Y HA -0.170 4.380 4.550 0.001 0.000 0.204 704 Y C -1.419 174.357 175.900 -0.206 0.000 1.265 704 Y CA -0.142 57.732 58.100 -0.377 0.000 0.941 704 Y CB -2.676 35.571 38.460 -0.355 0.000 1.254 704 Y HN 0.406 nan 8.280 nan 0.000 0.469 705 P HA 0.150 nan 4.420 nan 0.000 0.265 705 P C 1.219 178.531 177.300 0.021 0.000 1.193 705 P CA 1.602 64.719 63.100 0.028 0.000 0.765 705 P CB 1.346 33.096 31.700 0.083 0.000 0.823 706 G N 2.911 111.720 108.800 0.015 0.000 2.184 706 G HA2 -0.256 3.705 3.960 0.001 0.000 0.264 706 G HA3 -0.256 3.705 3.960 0.001 0.000 0.264 706 G C 0.122 175.007 174.900 -0.025 0.000 0.975 706 G CA -0.060 45.040 45.100 -0.000 0.000 0.642 706 G HN 0.550 nan 8.290 nan 0.000 0.536 707 I N 3.330 123.881 120.570 -0.033 0.000 2.312 707 I HA 0.298 4.468 4.170 0.001 0.000 0.290 707 I C -1.701 174.368 176.117 -0.079 0.000 1.008 707 I CA -2.293 58.960 61.300 -0.078 0.000 1.226 707 I CB 1.653 39.584 38.000 -0.115 0.000 1.371 707 I HN -0.072 nan 8.210 nan 0.000 0.468 708 P HA 0.002 nan 4.420 nan 0.000 0.271 708 P C 1.053 178.300 177.300 -0.089 0.000 1.218 708 P CA -0.221 62.845 63.100 -0.057 0.000 0.780 708 P CB 1.505 33.181 31.700 -0.039 0.000 0.901 709 V N 1.002 120.876 119.914 -0.066 0.000 2.407 709 V HA -0.228 3.892 4.120 0.001 0.000 0.248 709 V C 1.985 178.045 176.094 -0.057 0.000 1.055 709 V CA 2.001 64.250 62.300 -0.086 0.000 1.049 709 V CB -1.517 30.293 31.823 -0.021 0.000 0.662 709 V HN 0.581 nan 8.190 nan 0.000 0.455 710 E N 0.993 121.182 120.200 -0.019 0.000 2.409 710 E HA -0.209 4.141 4.350 0.001 0.000 0.198 710 E C 1.630 178.229 176.600 -0.001 0.000 1.024 710 E CA 1.571 57.977 56.400 0.010 0.000 0.861 710 E CB -0.333 29.374 29.700 0.012 0.000 0.788 710 E HN 0.846 nan 8.360 nan 0.000 0.521 711 E N 0.013 120.184 120.200 -0.049 0.000 2.489 711 E HA 0.066 4.417 4.350 0.001 0.000 0.204 711 E C 1.711 178.240 176.600 -0.118 0.000 1.006 711 E CA -0.258 56.105 56.400 -0.062 0.000 0.936 711 E CB 0.142 29.797 29.700 -0.075 0.000 1.002 711 E HN 0.046 nan 8.360 nan 0.000 0.488 712 L N 0.491 121.589 121.223 -0.209 0.000 1.970 712 L HA -0.147 4.194 4.340 0.001 0.000 0.212 712 L C 1.801 178.453 176.870 -0.363 0.000 1.071 712 L CA 1.867 56.463 54.840 -0.407 0.000 0.751 712 L CB -0.534 41.126 42.059 -0.666 0.000 0.889 712 L HN 0.047 nan 8.230 nan 0.000 0.432 713 F N 0.132 119.990 119.950 -0.153 0.000 2.307 713 F HA -0.206 4.321 4.527 0.001 0.000 0.301 713 F C 2.528 178.356 175.800 0.046 0.000 1.076 713 F CA 1.579 59.530 58.000 -0.081 0.000 1.383 713 F CB -0.812 38.120 39.000 -0.114 0.000 1.055 713 F HN 0.194 nan 8.300 nan 0.000 0.526 714 K N 0.792 121.284 120.400 0.153 0.000 2.007 714 K HA -0.039 4.282 4.320 0.001 0.000 0.206 714 K C 1.809 178.445 176.600 0.060 0.000 1.047 714 K CA 1.459 57.811 56.287 0.108 0.000 0.937 714 K CB -1.312 31.218 32.500 0.050 0.000 0.718 714 K HN 0.322 nan 8.250 nan 0.000 0.438 715 L N 0.352 121.567 121.223 -0.013 0.000 2.079 715 L HA -0.121 4.220 4.340 0.001 0.000 0.210 715 L C 2.785 179.695 176.870 0.067 0.000 1.081 715 L CA 1.046 55.873 54.840 -0.021 0.000 0.752 715 L CB -0.439 41.524 42.059 -0.159 0.000 0.896 715 L HN 0.280 nan 8.230 nan 0.000 0.433 716 L N -0.599 120.645 121.223 0.036 0.000 2.093 716 L HA -0.181 4.160 4.340 0.001 0.000 0.208 716 L C 2.659 179.629 176.870 0.166 0.000 1.085 716 L CA 1.083 55.981 54.840 0.096 0.000 0.755 716 L CB -0.444 41.635 42.059 0.034 0.000 0.904 716 L HN 0.208 nan 8.230 nan 0.000 0.435 717 K N 0.322 120.831 120.400 0.181 0.000 2.211 717 K HA -0.152 4.168 4.320 0.001 0.000 0.203 717 K C 1.529 178.192 176.600 0.106 0.000 1.050 717 K CA 1.080 57.464 56.287 0.161 0.000 0.945 717 K CB -0.032 32.549 32.500 0.136 0.000 0.732 717 K HN 0.420 nan 8.250 nan 0.000 0.451 718 E N -0.494 119.763 120.200 0.095 0.000 2.502 718 E HA 0.004 4.354 4.350 0.001 0.000 0.194 718 E C 0.731 177.385 176.600 0.091 0.000 1.062 718 E CA 0.240 56.686 56.400 0.076 0.000 0.867 718 E CB 0.268 30.004 29.700 0.060 0.000 0.888 718 E HN 0.472 nan 8.360 nan 0.000 0.510 719 G N 1.593 110.459 108.800 0.110 0.000 2.175 719 G HA2 -0.321 3.639 3.960 0.001 0.000 0.244 719 G HA3 -0.321 3.639 3.960 0.001 0.000 0.244 719 G C 0.097 175.052 174.900 0.092 0.000 0.982 719 G CA 0.294 45.454 45.100 0.100 0.000 0.641 719 G HN 0.519 nan 8.290 nan 0.000 0.527 720 H N 1.521 120.609 119.070 0.029 0.000 2.928 720 H HA 0.642 5.198 4.556 0.001 0.000 0.338 720 H C 0.601 175.930 175.328 0.003 0.000 1.047 720 H CA 0.484 56.538 56.048 0.010 0.000 1.435 720 H CB 0.437 30.186 29.762 -0.022 0.000 1.428 720 H HN 0.260 nan 8.280 nan 0.000 0.590 721 R N 4.352 124.384 120.500 -0.781 0.000 2.668 721 R HA 0.214 4.555 4.340 0.001 0.000 0.272 721 R C -0.431 175.452 176.300 -0.694 0.000 1.019 721 R CA -0.989 54.749 56.100 -0.604 0.000 0.894 721 R CB 1.483 31.672 30.300 -0.185 0.000 1.228 721 R HN 0.761 nan 8.270 nan 0.000 0.460 722 M N 1.627 120.795 119.600 -0.720 0.000 2.252 722 M HA 0.013 4.494 4.480 0.001 0.000 0.329 722 M C 0.089 176.415 176.300 0.044 0.000 1.101 722 M CA 0.644 55.627 55.300 -0.530 0.000 1.117 722 M CB 0.219 32.095 32.600 -1.206 0.000 1.563 722 M HN 0.247 nan 8.290 nan 0.000 0.445 723 D N 2.118 122.600 120.400 0.137 0.000 2.358 723 D HA 0.107 4.747 4.640 0.001 0.000 0.244 723 D C -0.090 176.306 176.300 0.159 0.000 1.163 723 D CA -0.141 53.954 54.000 0.157 0.000 0.945 723 D CB 0.601 41.456 40.800 0.091 0.000 1.152 723 D HN 0.377 nan 8.370 nan 0.000 0.451 724 K N 1.283 121.397 120.400 -0.477 0.000 2.451 724 K HA 0.138 4.458 4.320 0.001 0.000 0.280 724 K C -2.371 174.102 176.600 -0.212 0.000 1.020 724 K CA -1.007 54.860 56.287 -0.700 0.000 1.008 724 K CB 0.234 32.055 32.500 -1.131 0.000 0.917 724 K HN 0.039 nan 8.250 nan 0.000 0.478 725 P HA -0.011 nan 4.420 nan 0.000 0.271 725 P C -0.078 177.141 177.300 -0.134 0.000 1.218 725 P CA -0.046 62.924 63.100 -0.216 0.000 0.780 725 P CB 1.110 32.631 31.700 -0.298 0.000 0.901 726 A N 4.062 126.817 122.820 -0.109 0.000 1.891 726 A HA -0.245 4.076 4.320 0.001 0.000 0.221 726 A C 0.911 178.466 177.584 -0.048 0.000 1.394 726 A CA 1.778 53.772 52.037 -0.071 0.000 0.730 726 A CB -1.336 17.630 19.000 -0.057 0.000 0.845 726 A HN 0.656 nan 8.150 nan 0.000 0.471 727 N N -0.499 118.197 118.700 -0.007 0.000 2.868 727 N HA 0.359 5.100 4.740 0.001 0.000 0.252 727 N C -1.071 174.514 175.510 0.125 0.000 1.130 727 N CA 0.260 53.331 53.050 0.034 0.000 1.026 727 N CB 0.409 38.930 38.487 0.056 0.000 1.335 727 N HN 0.489 nan 8.380 nan 0.000 0.516 728 C N 1.486 120.807 119.300 0.034 0.000 2.701 728 C HA 0.422 4.883 4.460 0.001 0.000 0.336 728 C C 0.499 175.456 174.990 -0.054 0.000 1.123 728 C CA -0.549 58.476 59.018 0.011 0.000 1.326 728 C CB 0.552 28.229 27.740 -0.104 0.000 1.833 728 C HN 0.707 nan 8.230 nan 0.000 0.473 729 T N 2.898 117.430 114.554 -0.037 0.000 2.898 729 T HA 0.176 4.526 4.350 0.001 0.000 0.301 729 T C 1.126 175.812 174.700 -0.022 0.000 1.049 729 T CA -0.107 61.962 62.100 -0.053 0.000 1.095 729 T CB 0.603 69.454 68.868 -0.029 0.000 0.976 729 T HN 0.749 nan 8.240 nan 0.000 0.539 730 N N 0.658 119.354 118.700 -0.007 0.000 2.289 730 N HA -0.124 4.616 4.740 0.001 0.000 0.184 730 N C 1.720 177.263 175.510 0.055 0.000 1.016 730 N CA 1.181 54.261 53.050 0.050 0.000 0.872 730 N CB -0.237 38.270 38.487 0.033 0.000 0.973 730 N HN 0.901 nan 8.380 nan 0.000 0.433 731 E N 0.999 121.207 120.200 0.014 0.000 2.047 731 E HA -0.081 4.269 4.350 0.001 0.000 0.191 731 E C 1.993 178.575 176.600 -0.030 0.000 0.987 731 E CA 0.573 56.972 56.400 -0.002 0.000 0.799 731 E CB -0.007 29.698 29.700 0.009 0.000 0.752 731 E HN 0.246 nan 8.360 nan 0.000 0.449 732 L N 0.159 121.351 121.223 -0.051 0.000 2.141 732 L HA -0.161 4.179 4.340 0.001 0.000 0.209 732 L C 2.547 179.331 176.870 -0.143 0.000 1.094 732 L CA 1.010 55.762 54.840 -0.147 0.000 0.763 732 L CB -0.459 41.393 42.059 -0.345 0.000 0.908 732 L HN 0.291 nan 8.230 nan 0.000 0.437 733 Y N 0.063 120.240 120.300 -0.205 0.000 2.242 733 Y HA -0.235 4.315 4.550 0.001 0.000 0.291 733 Y C 2.533 178.321 175.900 -0.186 0.000 1.137 733 Y CA 1.355 59.350 58.100 -0.175 0.000 1.181 733 Y CB -0.032 38.369 38.460 -0.098 0.000 0.989 733 Y HN 0.061 nan 8.280 nan 0.000 0.527 734 M N -0.526 118.946 119.600 -0.215 0.000 2.374 734 M HA -0.201 4.280 4.480 0.001 0.000 0.264 734 M C 2.277 178.387 176.300 -0.316 0.000 1.067 734 M CA 1.413 56.535 55.300 -0.296 0.000 1.103 734 M CB -1.013 31.509 32.600 -0.131 0.000 1.402 734 M HN 0.525 nan 8.290 nan 0.000 0.444 735 M N -0.260 119.185 119.600 -0.258 0.000 2.132 735 M HA -0.194 4.287 4.480 0.001 0.000 0.263 735 M C 2.086 178.141 176.300 -0.408 0.000 1.065 735 M CA 1.507 56.668 55.300 -0.232 0.000 1.122 735 M CB -0.001 32.522 32.600 -0.128 0.000 1.365 735 M HN 0.137 nan 8.290 nan 0.000 0.411 736 M N -0.373 118.885 119.600 -0.570 0.000 2.086 736 M HA -0.202 4.279 4.480 0.001 0.000 0.261 736 M C 2.124 177.510 176.300 -1.523 0.000 1.067 736 M CA 1.474 56.138 55.300 -1.060 0.000 1.116 736 M CB -0.535 31.468 32.600 -0.996 0.000 1.348 736 M HN 0.177 nan 8.290 nan 0.000 0.407 737 R N 0.625 120.474 120.500 -1.085 0.000 2.091 737 R HA -0.131 4.210 4.340 0.001 0.000 0.238 737 R C 1.593 177.527 176.300 -0.610 0.000 1.136 737 R CA 1.371 57.017 56.100 -0.756 0.000 0.959 737 R CB -1.137 28.780 30.300 -0.639 0.000 0.856 737 R HN 0.453 nan 8.270 nan 0.000 0.437 738 D N 0.012 120.125 120.400 -0.478 0.000 2.178 738 D HA -0.105 4.536 4.640 0.001 0.000 0.201 738 D C 1.835 178.049 176.300 -0.144 0.000 0.980 738 D CA 0.820 54.699 54.000 -0.201 0.000 0.842 738 D CB -0.221 40.538 40.800 -0.067 0.000 0.948 738 D HN 0.177 nan 8.370 nan 0.000 0.472 739 C N 0.221 119.275 119.300 -0.410 0.000 2.432 739 C HA -0.098 4.363 4.460 0.001 0.000 0.282 739 C C 1.573 176.380 174.990 -0.305 0.000 1.388 739 C CA -0.161 58.648 59.018 -0.349 0.000 1.777 739 C CB -0.889 26.568 27.740 -0.472 0.000 1.882 739 C HN 0.439 nan 8.230 nan 0.000 0.520 740 W N 0.463 121.480 121.300 -0.472 0.000 3.269 740 W HA 0.287 4.947 4.660 0.001 0.000 0.413 740 W C 0.751 177.147 176.519 -0.205 0.000 1.057 740 W CA -0.829 56.008 57.345 -0.847 0.000 1.953 740 W CB -1.558 27.262 29.460 -1.067 0.000 1.053 740 W HN 0.442 nan 8.180 nan 0.000 0.753 741 H N 0.394 119.563 119.070 0.165 0.000 2.848 741 H HA 0.132 4.688 4.556 0.001 0.000 0.341 741 H C 1.376 176.925 175.328 0.369 0.000 1.060 741 H CA 0.971 57.139 56.048 0.201 0.000 1.444 741 H CB 1.400 31.224 29.762 0.103 0.000 1.446 741 H HN 0.073 nan 8.280 nan 0.000 0.583 742 A N 4.587 127.669 122.820 0.436 0.000 1.972 742 A HA -0.065 4.255 4.320 0.001 0.000 0.219 742 A C 1.070 178.805 177.584 0.251 0.000 1.169 742 A CA 0.686 52.935 52.037 0.354 0.000 0.635 742 A CB 0.065 19.217 19.000 0.253 0.000 0.810 742 A HN 0.369 nan 8.150 nan 0.000 0.446 743 V N 1.114 121.162 119.914 0.223 0.000 2.368 743 V HA 0.143 4.264 4.120 0.001 0.000 0.266 743 V C -1.491 174.674 176.094 0.119 0.000 1.045 743 V CA -1.044 61.332 62.300 0.127 0.000 0.899 743 V CB 1.106 32.972 31.823 0.071 0.000 1.006 743 V HN 0.209 nan 8.190 nan 0.000 0.470 744 P HA -0.218 nan 4.420 nan 0.000 0.217 744 P C 1.841 179.161 177.300 0.034 0.000 1.162 744 P CA 2.033 65.177 63.100 0.073 0.000 0.901 744 P CB 0.094 31.811 31.700 0.028 0.000 0.793 745 S N -1.236 114.471 115.700 0.011 0.000 2.507 745 S HA -0.184 4.286 4.470 0.001 0.000 0.235 745 S C 2.014 176.580 174.600 -0.058 0.000 0.988 745 S CA 0.818 59.010 58.200 -0.014 0.000 0.944 745 S CB -1.011 62.184 63.200 -0.008 0.000 0.762 745 S HN 0.229 nan 8.310 nan 0.000 0.526 746 Q N 0.735 120.483 119.800 -0.087 0.000 2.432 746 Q HA 0.122 4.463 4.340 0.001 0.000 0.205 746 Q C 0.450 176.283 176.000 -0.277 0.000 0.945 746 Q CA -0.016 55.635 55.803 -0.254 0.000 0.924 746 Q CB 0.223 28.745 28.738 -0.360 0.000 1.016 746 Q HN 0.575 nan 8.270 nan 0.000 0.503 747 R N 1.150 121.611 120.500 -0.065 0.000 2.560 747 R HA 0.291 4.632 4.340 0.001 0.000 0.270 747 R C -2.389 173.873 176.300 -0.063 0.000 1.074 747 R CA -1.881 54.225 56.100 0.009 0.000 1.140 747 R CB 0.131 30.467 30.300 0.060 0.000 1.073 747 R HN 0.066 nan 8.270 nan 0.000 0.527 748 P HA 0.023 nan 4.420 nan 0.000 0.272 748 P C -0.450 176.739 177.300 -0.184 0.000 1.230 748 P CA -0.308 62.725 63.100 -0.113 0.000 0.788 748 P CB 0.618 32.252 31.700 -0.109 0.000 0.949 749 T N -1.958 112.504 114.554 -0.152 0.000 2.902 749 T HA 0.302 4.652 4.350 0.001 0.000 0.280 749 T C 0.860 175.430 174.700 -0.217 0.000 0.992 749 T CA -0.261 61.733 62.100 -0.176 0.000 1.015 749 T CB 0.067 68.896 68.868 -0.065 0.000 1.044 749 T HN 0.047 nan 8.240 nan 0.000 0.520 750 F N 0.434 120.320 119.950 -0.106 0.000 2.216 750 F HA 0.088 4.615 4.527 0.001 0.000 0.300 750 F C 2.568 178.281 175.800 -0.145 0.000 1.085 750 F CA 1.225 59.112 58.000 -0.187 0.000 1.326 750 F CB -0.446 38.432 39.000 -0.204 0.000 1.027 750 F HN 0.666 nan 8.300 nan 0.000 0.497 751 K N 0.388 120.831 120.400 0.072 0.000 2.057 751 K HA -0.234 4.087 4.320 0.001 0.000 0.207 751 K C 1.975 178.589 176.600 0.023 0.000 1.049 751 K CA 1.719 58.029 56.287 0.038 0.000 0.931 751 K CB -0.188 32.326 32.500 0.024 0.000 0.714 751 K HN 0.329 nan 8.250 nan 0.000 0.440 752 Q N 0.398 120.196 119.800 -0.004 0.000 2.124 752 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 752 Q C 2.254 178.255 176.000 0.000 0.000 0.977 752 Q CA 1.338 57.137 55.803 -0.007 0.000 0.850 752 Q CB -0.058 28.662 28.738 -0.031 0.000 0.901 752 Q HN 0.342 nan 8.270 nan 0.000 0.429 753 L N -0.215 120.993 121.223 -0.024 0.000 2.046 753 L HA -0.180 4.160 4.340 0.001 0.000 0.208 753 L C 2.344 179.250 176.870 0.060 0.000 1.077 753 L CA 0.713 55.549 54.840 -0.007 0.000 0.747 753 L CB -0.446 41.552 42.059 -0.101 0.000 0.896 753 L HN 0.094 nan 8.230 nan 0.000 0.432 754 V N -0.045 119.902 119.914 0.055 0.000 2.295 754 V HA -0.297 3.823 4.120 0.001 0.000 0.246 754 V C 2.393 178.600 176.094 0.189 0.000 1.049 754 V CA 1.922 64.293 62.300 0.118 0.000 1.024 754 V CB -0.436 31.420 31.823 0.055 0.000 0.648 754 V HN 0.462 nan 8.190 nan 0.000 0.447 755 E N -0.294 119.975 120.200 0.115 0.000 2.051 755 E HA -0.231 4.119 4.350 0.001 0.000 0.192 755 E C 2.032 178.684 176.600 0.085 0.000 0.991 755 E CA 1.491 57.949 56.400 0.097 0.000 0.799 755 E CB -0.204 29.531 29.700 0.059 0.000 0.748 755 E HN 0.607 nan 8.360 nan 0.000 0.449 756 D N 0.687 121.131 120.400 0.073 0.000 2.097 756 D HA -0.137 4.503 4.640 0.001 0.000 0.195 756 D C 2.119 178.469 176.300 0.083 0.000 0.989 756 D CA 0.892 54.929 54.000 0.061 0.000 0.827 756 D CB -0.148 40.678 40.800 0.043 0.000 0.966 756 D HN 0.154 nan 8.370 nan 0.000 0.456 757 L N 0.672 121.977 121.223 0.137 0.000 2.141 757 L HA -0.161 4.179 4.340 0.001 0.000 0.209 757 L C 2.162 179.090 176.870 0.097 0.000 1.094 757 L CA 0.787 55.730 54.840 0.172 0.000 0.763 757 L CB -0.220 42.020 42.059 0.302 0.000 0.908 757 L HN -0.074 nan 8.230 nan 0.000 0.437 758 D N 0.248 120.709 120.400 0.102 0.000 2.117 758 D HA -0.219 4.421 4.640 0.001 0.000 0.197 758 D C 2.286 178.538 176.300 -0.080 0.000 0.987 758 D CA 1.153 55.092 54.000 -0.103 0.000 0.829 758 D CB 0.100 40.921 40.800 0.035 0.000 0.961 758 D HN 0.093 nan 8.370 nan 0.000 0.460 759 R N 0.030 120.527 120.500 -0.004 0.000 2.062 759 R HA -0.068 4.272 4.340 0.001 0.000 0.231 759 R C 2.564 178.868 176.300 0.007 0.000 1.136 759 R CA 1.179 57.280 56.100 0.001 0.000 0.948 759 R CB -0.360 29.952 30.300 0.020 0.000 0.845 759 R HN 0.226 nan 8.270 nan 0.000 0.430 760 I N 1.051 121.638 120.570 0.028 0.000 2.163 760 I HA -0.307 3.864 4.170 0.001 0.000 0.243 760 I C 2.413 178.558 176.117 0.046 0.000 1.085 760 I CA 0.832 62.168 61.300 0.060 0.000 1.347 760 I CB -0.351 37.701 38.000 0.087 0.000 1.044 760 I HN 0.264 nan 8.210 nan 0.000 0.408 761 L N 0.532 121.743 121.223 -0.020 0.000 1.989 761 L HA -0.208 4.133 4.340 0.001 0.000 0.211 761 L C 2.515 179.356 176.870 -0.048 0.000 1.071 761 L CA 2.209 57.011 54.840 -0.065 0.000 0.749 761 L CB -1.010 40.931 42.059 -0.196 0.000 0.890 761 L HN 0.162 nan 8.230 nan 0.000 0.431 762 T N 0.119 114.631 114.554 -0.070 0.000 2.684 762 T HA -0.190 4.161 4.350 0.001 0.000 0.267 762 T C 1.956 176.652 174.700 -0.006 0.000 1.036 762 T CA 1.946 64.018 62.100 -0.046 0.000 1.148 762 T CB -0.401 68.437 68.868 -0.050 0.000 0.863 762 T HN 0.327 nan 8.240 nan 0.000 0.436 763 L N 0.730 121.960 121.223 0.012 0.000 2.131 763 L HA -0.096 4.245 4.340 0.001 0.000 0.210 763 L C 2.824 179.722 176.870 0.047 0.000 1.092 763 L CA 1.067 55.924 54.840 0.027 0.000 0.759 763 L CB -1.104 40.975 42.059 0.033 0.000 0.903 763 L HN 0.301 nan 8.230 nan 0.000 0.435 764 T N -1.271 113.329 114.554 0.076 0.000 2.821 764 T HA -0.138 4.212 4.350 0.001 0.000 0.267 764 T C 1.943 176.688 174.700 0.074 0.000 1.046 764 T CA 1.755 63.927 62.100 0.119 0.000 1.139 764 T CB -0.184 68.808 68.868 0.207 0.000 0.871 764 T HN 0.329 nan 8.240 nan 0.000 0.454 765 T N 2.297 116.876 114.554 0.041 0.000 2.746 765 T HA -0.010 4.341 4.350 0.001 0.000 0.267 765 T C 1.045 175.756 174.700 0.019 0.000 1.039 765 T CA 0.856 62.970 62.100 0.023 0.000 1.142 765 T CB -0.276 68.592 68.868 -0.000 0.000 0.866 765 T HN 0.505 nan 8.240 nan 0.000 0.444 766 N N 0.000 118.710 118.700 0.016 0.000 1.763 766 N HA 0.000 4.740 4.740 0.001 0.000 0.220 766 N CA 0.000 53.057 53.050 0.011 0.000 0.885 766 N CB 0.000 38.491 38.487 0.007 0.000 1.341 766 N HN 0.000 nan 8.380 nan 0.000 0.667