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 2hwk_1_A DATA FIRST_RESID 468 DATA SEQUENCE DVFQNKANVC WAKALVPVLK TAGIDMTTEQ WNTVDYFETD KAHSAEIVLN DATA SEQUENCE QLCVRFFGLD LDSGLFSAPT VPLSIRNNHW DNSPSPNMYG LNKEVVRQLS DATA SEQUENCE RRYPQLPRAV ATGRVYDMNT GTLRNYDPRI NLVPVNRRLP HALVLHHNEH DATA SEQUENCE PQSDFSSFVS KLKGRTVLVV GEKLSVPGKM VDWLSDRPEA TFRARLDLGI DATA SEQUENCE PGDVPKYDII FVNVRTPYKY HHYQQCEDHA IKLSMLTKKA CLHLNPGGTC DATA SEQUENCE VSIGYGYADR ASESIIGAIA RQFKFSRVCK PKSSLEETEV LFVFIGYDRK DATA SEQUENCE ARTHNPYKLS STLTNIYTGS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 468 D C 0.000 176.256 176.300 -0.073 0.000 2.045 468 D CA 0.000 54.015 54.000 0.024 0.000 0.868 468 D CB 0.000 40.812 40.800 0.021 0.000 0.688 469 V N 1.087 120.859 119.914 -0.237 0.000 2.636 469 V HA -0.131 3.989 4.120 0.001 0.000 0.258 469 V C 1.723 177.570 176.094 -0.412 0.000 1.092 469 V CA 1.936 63.985 62.300 -0.419 0.000 1.110 469 V CB -0.728 30.600 31.823 -0.825 0.000 0.685 469 V HN 0.297 nan 8.190 nan 0.000 0.481 470 F N -1.296 118.678 119.950 0.041 0.000 2.653 470 F HA 0.292 4.819 4.527 0.000 0.000 0.304 470 F C 1.207 176.957 175.800 -0.083 0.000 1.092 470 F CA -0.391 57.585 58.000 -0.039 0.000 1.279 470 F CB 0.033 38.958 39.000 -0.125 0.000 1.044 470 F HN 0.068 nan 8.300 nan 0.000 0.564 471 Q N 1.775 121.620 119.800 0.075 0.000 2.304 471 Q HA -0.083 4.258 4.340 0.001 0.000 0.301 471 Q C 0.484 176.477 176.000 -0.012 0.000 1.063 471 Q CA 0.742 56.562 55.803 0.027 0.000 0.947 471 Q CB 0.189 28.938 28.738 0.017 0.000 1.201 471 Q HN 0.363 nan 8.270 nan 0.000 0.389 472 N N 1.223 119.905 118.700 -0.030 0.000 2.925 472 N HA -0.137 4.604 4.740 0.001 0.000 0.244 472 N C -1.483 173.968 175.510 -0.099 0.000 1.000 472 N CA 0.981 53.998 53.050 -0.054 0.000 0.895 472 N CB -0.551 37.911 38.487 -0.043 0.000 1.119 472 N HN 0.522 nan 8.380 nan 0.000 0.569 473 K N 0.306 120.634 120.400 -0.121 0.000 2.244 473 K HA 0.695 5.015 4.320 0.001 0.000 0.260 473 K C 0.880 177.383 176.600 -0.161 0.000 0.951 473 K CA -0.046 56.124 56.287 -0.196 0.000 0.826 473 K CB 1.900 34.211 32.500 -0.315 0.000 1.108 473 K HN 0.085 nan 8.250 nan 0.000 0.433 474 A N 2.441 125.174 122.820 -0.145 0.000 2.108 474 A HA 0.064 4.384 4.320 0.001 0.000 0.206 474 A C 0.637 178.153 177.584 -0.113 0.000 1.212 474 A CA 0.312 52.280 52.037 -0.115 0.000 0.843 474 A CB 0.193 19.146 19.000 -0.079 0.000 0.902 474 A HN 0.642 nan 8.150 nan 0.000 0.477 475 N N 0.433 119.072 118.700 -0.101 0.000 2.291 475 N HA 0.115 4.855 4.740 0.001 0.000 0.244 475 N C 0.488 176.005 175.510 0.011 0.000 1.216 475 N CA 0.779 53.830 53.050 0.001 0.000 0.879 475 N CB 1.390 39.915 38.487 0.063 0.000 1.167 475 N HN 0.380 nan 8.380 nan 0.000 0.515 476 V N -1.383 118.347 119.914 -0.307 0.000 3.177 476 V HA 0.108 4.229 4.120 0.001 0.000 0.342 476 V C 2.051 177.588 176.094 -0.928 0.000 1.379 476 V CA -0.616 61.173 62.300 -0.852 0.000 1.191 476 V CB -1.335 29.980 31.823 -0.847 0.000 1.167 476 V HN 0.317 nan 8.190 nan 0.000 0.471 477 C N -0.361 118.670 119.300 -0.448 0.000 2.403 477 C HA -0.163 4.297 4.460 0.001 0.000 0.282 477 C C 2.494 177.381 174.990 -0.171 0.000 1.297 477 C CA 0.865 59.703 59.018 -0.300 0.000 1.785 477 C CB -1.838 25.848 27.740 -0.091 0.000 1.963 477 C HN 0.889 nan 8.230 nan 0.000 0.507 478 W N 2.131 123.423 121.300 -0.013 0.000 2.374 478 W HA 0.068 4.728 4.660 0.001 0.000 0.288 478 W C 2.130 178.510 176.519 -0.231 0.000 1.218 478 W CA 1.128 58.396 57.345 -0.129 0.000 1.245 478 W CB -1.333 28.006 29.460 -0.201 0.000 1.126 478 W HN 0.447 nan 8.180 nan 0.000 0.545 479 A N 1.568 123.801 122.820 -0.978 0.000 1.970 479 A HA -0.087 4.234 4.320 0.001 0.000 0.216 479 A C 2.150 179.324 177.584 -0.683 0.000 1.170 479 A CA 1.385 52.780 52.037 -1.069 0.000 0.645 479 A CB -0.527 17.359 19.000 -1.856 0.000 0.816 479 A HN 0.290 nan 8.150 nan 0.000 0.447 480 K N -0.033 119.897 120.400 -0.783 0.000 2.103 480 K HA 0.032 4.353 4.320 0.001 0.000 0.204 480 K C 2.212 178.691 176.600 -0.202 0.000 1.052 480 K CA 1.001 56.910 56.287 -0.630 0.000 0.945 480 K CB -0.266 31.779 32.500 -0.759 0.000 0.722 480 K HN 0.397 nan 8.250 nan 0.000 0.443 481 A N 1.346 124.095 122.820 -0.118 0.000 1.972 481 A HA -0.095 4.226 4.320 0.001 0.000 0.219 481 A C 2.055 179.657 177.584 0.029 0.000 1.169 481 A CA 1.151 53.200 52.037 0.020 0.000 0.635 481 A CB -0.517 18.560 19.000 0.127 0.000 0.810 481 A HN 0.149 nan 8.150 nan 0.000 0.446 482 L N -0.728 120.510 121.223 0.024 0.000 2.156 482 L HA -0.110 4.230 4.340 0.001 0.000 0.208 482 L C 2.417 179.368 176.870 0.135 0.000 1.095 482 L CA 0.495 55.380 54.840 0.074 0.000 0.770 482 L CB -0.564 41.597 42.059 0.171 0.000 0.914 482 L HN 0.213 nan 8.230 nan 0.000 0.439 483 V N 1.000 121.035 119.914 0.202 0.000 2.236 483 V HA -0.268 3.852 4.120 0.001 0.000 0.255 483 V C 0.004 176.174 176.094 0.127 0.000 1.068 483 V CA 2.702 65.135 62.300 0.222 0.000 1.044 483 V CB -1.895 30.084 31.823 0.260 0.000 0.653 483 V HN 0.425 nan 8.190 nan 0.000 0.448 484 P HA -0.054 nan 4.420 nan 0.000 0.221 484 P C 1.799 179.157 177.300 0.096 0.000 1.150 484 P CA 1.244 64.397 63.100 0.089 0.000 0.800 484 P CB 0.003 31.752 31.700 0.082 0.000 0.787 485 V N 0.820 120.789 119.914 0.091 0.000 2.261 485 V HA -0.217 3.903 4.120 0.001 0.000 0.246 485 V C 2.829 179.008 176.094 0.141 0.000 1.047 485 V CA 1.640 64.005 62.300 0.108 0.000 1.015 485 V CB -1.296 30.532 31.823 0.008 0.000 0.642 485 V HN 0.004 nan 8.190 nan 0.000 0.446 486 L N -0.171 121.081 121.223 0.049 0.000 2.131 486 L HA -0.182 4.159 4.340 0.001 0.000 0.210 486 L C 2.516 179.417 176.870 0.052 0.000 1.092 486 L CA 1.623 56.474 54.840 0.019 0.000 0.759 486 L CB -0.604 41.384 42.059 -0.119 0.000 0.903 486 L HN 0.311 nan 8.230 nan 0.000 0.435 487 K N 0.248 120.682 120.400 0.056 0.000 2.209 487 K HA -0.170 4.150 4.320 0.001 0.000 0.204 487 K C 2.115 178.747 176.600 0.053 0.000 1.048 487 K CA 1.659 57.971 56.287 0.041 0.000 0.940 487 K CB -0.037 32.492 32.500 0.049 0.000 0.729 487 K HN 0.412 nan 8.250 nan 0.000 0.451 488 T N -2.275 112.335 114.554 0.094 0.000 2.962 488 T HA -0.022 4.328 4.350 0.001 0.000 0.270 488 T C 1.500 176.214 174.700 0.023 0.000 1.088 488 T CA 0.911 63.054 62.100 0.070 0.000 1.127 488 T CB -0.091 68.838 68.868 0.103 0.000 0.883 488 T HN 0.174 nan 8.240 nan 0.000 0.493 489 A N 0.248 123.111 122.820 0.072 0.000 2.507 489 A HA 0.677 4.997 4.320 0.001 0.000 0.270 489 A C 1.765 179.367 177.584 0.031 0.000 1.318 489 A CA 0.213 52.259 52.037 0.015 0.000 0.924 489 A CB -1.019 18.073 19.000 0.154 0.000 1.061 489 A HN 1.285 nan 8.150 nan 0.000 0.516 490 G N -0.459 108.346 108.800 0.008 0.000 2.148 490 G HA2 -0.235 3.725 3.960 0.001 0.000 0.254 490 G HA3 -0.235 3.725 3.960 0.001 0.000 0.254 490 G C 0.075 174.955 174.900 -0.034 0.000 0.981 490 G CA 0.427 45.526 45.100 -0.002 0.000 0.670 490 G HN 0.515 nan 8.290 nan 0.000 0.528 491 I N 0.735 121.253 120.570 -0.087 0.000 2.342 491 I HA 0.408 4.578 4.170 0.001 0.000 0.291 491 I C -0.275 175.755 176.117 -0.145 0.000 1.010 491 I CA -0.382 60.794 61.300 -0.207 0.000 1.308 491 I CB 1.543 39.258 38.000 -0.476 0.000 1.400 491 I HN 0.076 nan 8.210 nan 0.000 0.488 492 D N 7.588 127.908 120.400 -0.133 0.000 2.404 492 D HA 0.255 4.895 4.640 0.001 0.000 0.267 492 D C -0.366 175.844 176.300 -0.150 0.000 1.194 492 D CA -0.508 53.438 54.000 -0.091 0.000 0.910 492 D CB 0.691 41.466 40.800 -0.042 0.000 1.090 492 D HN 0.181 nan 8.370 nan 0.000 0.511 493 M N 2.185 121.637 119.600 -0.247 0.000 2.246 493 M HA 0.142 4.623 4.480 0.001 0.000 0.350 493 M C 0.835 176.980 176.300 -0.258 0.000 1.406 493 M CA 0.075 55.100 55.300 -0.458 0.000 1.089 493 M CB 0.254 32.168 32.600 -1.143 0.000 1.782 493 M HN 0.415 nan 8.290 nan 0.000 0.457 494 T N -0.266 114.146 114.554 -0.236 0.000 2.816 494 T HA 0.236 4.586 4.350 0.001 0.000 0.282 494 T C 1.298 175.931 174.700 -0.112 0.000 0.993 494 T CA -0.573 61.450 62.100 -0.129 0.000 0.994 494 T CB 0.591 69.403 68.868 -0.092 0.000 1.025 494 T HN 0.658 nan 8.240 nan 0.000 0.529 495 T N 1.012 115.539 114.554 -0.044 0.000 2.759 495 T HA -0.105 4.245 4.350 0.001 0.000 0.269 495 T C 1.757 176.457 174.700 -0.001 0.000 1.042 495 T CA 1.848 63.953 62.100 0.009 0.000 1.140 495 T CB -0.443 68.469 68.868 0.074 0.000 0.864 495 T HN 0.733 nan 8.240 nan 0.000 0.455 496 E N 1.279 121.474 120.200 -0.009 0.000 2.153 496 E HA -0.092 4.258 4.350 0.001 0.000 0.194 496 E C 2.403 178.990 176.600 -0.022 0.000 0.988 496 E CA 0.945 57.352 56.400 0.012 0.000 0.811 496 E CB -0.241 29.468 29.700 0.016 0.000 0.746 496 E HN 0.581 nan 8.360 nan 0.000 0.466 497 Q N -0.995 118.724 119.800 -0.135 0.000 2.083 497 Q HA -0.099 4.241 4.340 0.001 0.000 0.198 497 Q C 1.834 177.630 176.000 -0.340 0.000 0.969 497 Q CA 1.099 56.746 55.803 -0.260 0.000 0.838 497 Q CB -0.271 28.162 28.738 -0.507 0.000 0.900 497 Q HN 0.407 nan 8.270 nan 0.000 0.436 498 W N 1.645 122.673 121.300 -0.454 0.000 2.350 498 W HA -0.139 4.521 4.660 0.000 0.000 0.289 498 W C 1.781 178.024 176.519 -0.460 0.000 1.215 498 W CA 0.297 57.178 57.345 -0.774 0.000 1.236 498 W CB -0.176 28.127 29.460 -1.927 0.000 1.130 498 W HN 0.172 nan 8.180 nan 0.000 0.541 499 N N -0.295 118.429 118.700 0.040 0.000 2.430 499 N HA -0.128 4.612 4.740 0.001 0.000 0.186 499 N C 1.580 177.245 175.510 0.259 0.000 1.032 499 N CA 1.850 55.077 53.050 0.294 0.000 0.893 499 N CB -0.837 37.798 38.487 0.246 0.000 0.957 499 N HN 0.265 nan 8.380 nan 0.000 0.442 500 T N -2.949 111.723 114.554 0.197 0.000 3.129 500 T HA 0.150 4.500 4.350 0.001 0.000 0.251 500 T C 0.590 175.439 174.700 0.248 0.000 1.117 500 T CA -0.153 62.072 62.100 0.207 0.000 1.034 500 T CB -0.103 68.888 68.868 0.205 0.000 0.968 500 T HN -0.228 nan 8.240 nan 0.000 0.526 501 V N 2.919 123.028 119.914 0.325 0.000 2.350 501 V HA 0.251 4.371 4.120 0.001 0.000 0.276 501 V C 0.635 177.009 176.094 0.466 0.000 1.028 501 V CA -0.707 61.831 62.300 0.398 0.000 0.860 501 V CB 1.284 33.449 31.823 0.570 0.000 0.990 501 V HN 0.214 nan 8.190 nan 0.000 0.453 502 D N 3.007 123.615 120.400 0.346 0.000 2.123 502 D HA -0.171 4.470 4.640 0.001 0.000 0.196 502 D C 1.651 178.270 176.300 0.531 0.000 0.992 502 D CA 1.711 55.929 54.000 0.363 0.000 0.833 502 D CB -0.008 40.938 40.800 0.243 0.000 0.954 502 D HN 0.642 nan 8.370 nan 0.000 0.455 503 Y N -0.485 120.017 120.300 0.337 0.000 2.569 503 Y HA -0.070 4.481 4.550 0.000 0.000 0.293 503 Y C 1.987 178.251 175.900 0.606 0.000 1.144 503 Y CA -0.275 58.056 58.100 0.385 0.000 1.321 503 Y CB -0.833 37.789 38.460 0.270 0.000 0.982 503 Y HN 0.003 nan 8.280 nan 0.000 0.558 504 F N 0.701 121.062 119.950 0.685 0.000 2.149 504 F HA -0.063 4.465 4.527 0.000 0.000 0.294 504 F C 2.391 178.349 175.800 0.263 0.000 1.095 504 F CA 1.569 59.824 58.000 0.425 0.000 1.276 504 F CB -0.240 38.997 39.000 0.395 0.000 1.023 504 F HN 0.035 nan 8.300 nan 0.000 0.480 505 E N -0.356 120.137 120.200 0.489 0.000 2.058 505 E HA -0.254 4.096 4.350 0.001 0.000 0.194 505 E C 1.723 178.405 176.600 0.136 0.000 0.997 505 E CA 2.020 58.602 56.400 0.303 0.000 0.801 505 E CB -0.291 29.586 29.700 0.295 0.000 0.746 505 E HN 0.461 nan 8.360 nan 0.000 0.450 506 T N -1.595 113.049 114.554 0.151 0.000 3.129 506 T HA -0.009 4.341 4.350 0.001 0.000 0.251 506 T C 0.306 175.001 174.700 -0.008 0.000 1.117 506 T CA 0.473 62.610 62.100 0.061 0.000 1.034 506 T CB -0.005 68.898 68.868 0.059 0.000 0.968 506 T HN 0.203 nan 8.240 nan 0.000 0.526 507 D N 1.313 121.705 120.400 -0.014 0.000 2.927 507 D HA -0.147 4.493 4.640 0.001 0.000 0.236 507 D C -0.623 175.659 176.300 -0.030 0.000 1.163 507 D CA 0.831 54.790 54.000 -0.068 0.000 0.801 507 D CB -1.111 39.610 40.800 -0.132 0.000 0.975 507 D HN 0.655 nan 8.370 nan 0.000 0.413 508 K N 0.074 120.489 120.400 0.025 0.000 2.340 508 K HA 0.806 5.126 4.320 0.001 0.000 0.244 508 K C 0.045 176.762 176.600 0.195 0.000 0.973 508 K CA -0.668 55.550 56.287 -0.116 0.000 0.828 508 K CB 1.602 33.669 32.500 -0.723 0.000 1.226 508 K HN 0.198 nan 8.250 nan 0.000 0.437 509 A N 1.678 124.578 122.820 0.133 0.000 2.445 509 A HA 0.197 4.517 4.320 0.001 0.000 0.242 509 A C -0.433 177.274 177.584 0.206 0.000 1.075 509 A CA 0.572 52.784 52.037 0.291 0.000 0.777 509 A CB 0.103 19.217 19.000 0.191 0.000 1.013 509 A HN 0.719 nan 8.150 nan 0.000 0.493 510 H N 0.294 119.292 119.070 -0.120 0.000 2.981 510 H HA 0.497 5.053 4.556 0.001 0.000 0.327 510 H C -0.781 174.351 175.328 -0.327 0.000 1.342 510 H CA -0.125 55.656 56.048 -0.446 0.000 1.123 510 H CB 1.525 30.510 29.762 -1.296 0.000 1.851 510 H HN 0.672 nan 8.280 nan 0.000 0.531 511 S N 0.268 116.041 115.700 0.122 0.000 2.489 511 S HA 0.471 4.941 4.470 0.001 0.000 0.277 511 S C 1.013 175.183 174.600 -0.717 0.000 1.230 511 S CA 0.179 58.310 58.200 -0.115 0.000 1.053 511 S CB 0.420 63.642 63.200 0.036 0.000 0.955 511 S HN 0.676 nan 8.310 nan 0.000 0.488 512 A N 4.481 126.479 122.820 -1.371 0.000 2.067 512 A HA -0.004 4.316 4.320 0.001 0.000 0.219 512 A C 1.849 178.973 177.584 -0.766 0.000 1.158 512 A CA 1.174 52.594 52.037 -1.028 0.000 0.661 512 A CB -0.372 17.922 19.000 -1.177 0.000 0.801 512 A HN 0.930 nan 8.150 nan 0.000 0.452 513 E N -0.243 119.520 120.200 -0.728 0.000 2.076 513 E HA -0.054 4.296 4.350 0.001 0.000 0.190 513 E C 1.816 178.236 176.600 -0.300 0.000 0.979 513 E CA 0.916 57.049 56.400 -0.445 0.000 0.807 513 E CB -0.231 29.348 29.700 -0.201 0.000 0.761 513 E HN 0.672 nan 8.360 nan 0.000 0.454 514 I N 1.068 121.481 120.570 -0.262 0.000 2.179 514 I HA -0.261 3.909 4.170 0.001 0.000 0.242 514 I C 2.440 178.389 176.117 -0.280 0.000 1.088 514 I CA 0.851 62.031 61.300 -0.201 0.000 1.357 514 I CB -0.321 37.605 38.000 -0.125 0.000 1.051 514 I HN -0.024 nan 8.210 nan 0.000 0.409 515 V N 0.875 120.506 119.914 -0.473 0.000 2.282 515 V HA -0.310 3.810 4.120 0.001 0.000 0.249 515 V C 2.478 178.455 176.094 -0.196 0.000 1.057 515 V CA 1.909 63.992 62.300 -0.360 0.000 1.032 515 V CB -0.664 30.924 31.823 -0.392 0.000 0.645 515 V HN 0.370 nan 8.190 nan 0.000 0.447 516 L N 1.008 122.070 121.223 -0.269 0.000 2.043 516 L HA -0.239 4.101 4.340 0.001 0.000 0.212 516 L C 2.143 178.877 176.870 -0.227 0.000 1.075 516 L CA 2.630 57.278 54.840 -0.321 0.000 0.752 516 L CB -1.097 40.663 42.059 -0.499 0.000 0.891 516 L HN 0.484 nan 8.230 nan 0.000 0.432 517 N N -1.061 117.547 118.700 -0.152 0.000 2.120 517 N HA -0.261 4.479 4.740 0.001 0.000 0.188 517 N C 1.962 177.480 175.510 0.013 0.000 1.024 517 N CA 1.668 54.698 53.050 -0.034 0.000 0.852 517 N CB -0.199 38.288 38.487 0.001 0.000 1.003 517 N HN 0.608 nan 8.380 nan 0.000 0.424 518 Q N -0.219 119.573 119.800 -0.012 0.000 2.079 518 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 518 Q C 1.922 177.951 176.000 0.048 0.000 0.974 518 Q CA 1.040 56.866 55.803 0.039 0.000 0.840 518 Q CB -0.025 28.718 28.738 0.007 0.000 0.898 518 Q HN 0.447 nan 8.270 nan 0.000 0.430 519 L N -0.148 121.084 121.223 0.016 0.000 2.141 519 L HA -0.179 4.162 4.340 0.001 0.000 0.209 519 L C 2.747 179.683 176.870 0.110 0.000 1.094 519 L CA 0.589 55.471 54.840 0.069 0.000 0.763 519 L CB -0.499 41.553 42.059 -0.011 0.000 0.908 519 L HN 0.466 nan 8.230 nan 0.000 0.437 520 C N -0.561 118.780 119.300 0.069 0.000 2.425 520 C HA -0.098 4.362 4.460 0.001 0.000 0.277 520 C C 2.761 177.849 174.990 0.162 0.000 1.280 520 C CA 0.624 59.768 59.018 0.211 0.000 1.744 520 C CB -0.390 27.518 27.740 0.279 0.000 1.989 520 C HN 0.339 nan 8.230 nan 0.000 0.491 521 V N 1.271 121.241 119.914 0.093 0.000 2.244 521 V HA -0.188 3.932 4.120 0.001 0.000 0.244 521 V C 2.643 178.724 176.094 -0.022 0.000 1.042 521 V CA 2.324 64.643 62.300 0.031 0.000 1.006 521 V CB -0.844 30.988 31.823 0.015 0.000 0.641 521 V HN 0.489 nan 8.190 nan 0.000 0.446 522 R N -0.638 119.844 120.500 -0.030 0.000 2.115 522 R HA -0.216 4.125 4.340 0.001 0.000 0.239 522 R C 2.246 178.405 176.300 -0.234 0.000 1.133 522 R CA 2.352 58.373 56.100 -0.131 0.000 0.935 522 R CB -0.719 29.531 30.300 -0.084 0.000 0.853 522 R HN 0.438 nan 8.270 nan 0.000 0.433 523 F N -0.759 119.014 119.950 -0.296 0.000 2.095 523 F HA -0.156 4.371 4.527 0.001 0.000 0.298 523 F C 1.620 177.066 175.800 -0.591 0.000 1.104 523 F CA 1.471 59.069 58.000 -0.669 0.000 1.232 523 F CB -0.046 38.145 39.000 -1.347 0.000 0.987 523 F HN -0.021 nan 8.300 nan 0.000 0.475 524 F N -1.846 118.244 119.950 0.234 0.000 2.781 524 F HA 0.367 4.894 4.527 0.000 0.000 0.322 524 F C 1.531 177.359 175.800 0.047 0.000 1.108 524 F CA 0.124 58.212 58.000 0.148 0.000 1.179 524 F CB 0.531 39.586 39.000 0.092 0.000 1.072 524 F HN -0.025 nan 8.300 nan 0.000 0.545 525 G N 1.918 110.789 108.800 0.118 0.000 2.187 525 G HA2 -0.306 3.654 3.960 0.001 0.000 0.261 525 G HA3 -0.306 3.654 3.960 0.001 0.000 0.261 525 G C -0.278 174.611 174.900 -0.017 0.000 1.000 525 G CA 0.354 45.460 45.100 0.009 0.000 0.718 525 G HN 0.333 nan 8.290 nan 0.000 0.519 526 L N 0.166 121.420 121.223 0.051 0.000 2.388 526 L HA 0.594 4.935 4.340 0.001 0.000 0.264 526 L C -0.152 176.777 176.870 0.099 0.000 0.998 526 L CA -1.217 53.652 54.840 0.049 0.000 0.817 526 L CB 1.887 43.977 42.059 0.051 0.000 1.338 526 L HN 0.247 nan 8.230 nan 0.000 0.414 527 D N 0.981 121.433 120.400 0.086 0.000 2.437 527 D HA 0.272 4.912 4.640 0.001 0.000 0.259 527 D C 0.964 177.354 176.300 0.151 0.000 1.118 527 D CA -0.634 53.437 54.000 0.120 0.000 1.017 527 D CB 0.896 41.765 40.800 0.114 0.000 1.120 527 D HN 0.396 nan 8.370 nan 0.000 0.541 528 L N -0.348 120.973 121.223 0.163 0.000 2.189 528 L HA -0.174 4.167 4.340 0.001 0.000 0.214 528 L C 1.274 178.240 176.870 0.160 0.000 1.097 528 L CA 1.396 56.354 54.840 0.197 0.000 0.764 528 L CB -0.541 41.642 42.059 0.207 0.000 0.900 528 L HN 0.423 nan 8.230 nan 0.000 0.436 529 D N -0.285 120.189 120.400 0.123 0.000 2.354 529 D HA -0.140 4.501 4.640 0.001 0.000 0.216 529 D C 2.241 178.591 176.300 0.084 0.000 0.970 529 D CA 1.506 55.564 54.000 0.097 0.000 0.905 529 D CB 0.006 40.856 40.800 0.083 0.000 0.903 529 D HN 0.453 nan 8.370 nan 0.000 0.508 530 S N -0.839 114.916 115.700 0.092 0.000 2.489 530 S HA 0.140 4.610 4.470 0.001 0.000 0.228 530 S C 1.875 176.510 174.600 0.059 0.000 0.995 530 S CA 0.803 59.045 58.200 0.071 0.000 0.934 530 S CB 0.171 63.412 63.200 0.069 0.000 0.771 530 S HN 0.303 nan 8.310 nan 0.000 0.522 531 G N 0.833 109.683 108.800 0.083 0.000 2.179 531 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 531 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 531 G C 0.517 175.443 174.900 0.042 0.000 0.977 531 G CA 0.379 45.518 45.100 0.065 0.000 0.641 531 G HN 0.597 nan 8.290 nan 0.000 0.533 532 L N -0.567 120.679 121.223 0.038 0.000 2.129 532 L HA 0.233 4.574 4.340 0.001 0.000 0.212 532 L C 1.769 178.502 176.870 -0.230 0.000 1.087 532 L CA 2.126 56.905 54.840 -0.103 0.000 0.757 532 L CB -0.367 41.637 42.059 -0.090 0.000 0.896 532 L HN 0.284 nan 8.230 nan 0.000 0.434 533 F N -1.462 118.538 119.950 0.084 0.000 2.750 533 F HA 0.194 4.721 4.527 0.000 0.000 0.297 533 F C 1.900 177.776 175.800 0.127 0.000 1.138 533 F CA 0.325 58.403 58.000 0.130 0.000 1.346 533 F CB -0.421 38.706 39.000 0.211 0.000 0.965 533 F HN 0.109 nan 8.300 nan 0.000 0.514 534 S N -0.582 115.206 115.700 0.146 0.000 2.603 534 S HA 0.303 4.774 4.470 0.001 0.000 0.220 534 S C 1.100 175.699 174.600 -0.002 0.000 0.967 534 S CA -0.054 58.172 58.200 0.042 0.000 0.920 534 S CB -0.279 62.930 63.200 0.015 0.000 0.773 534 S HN 0.161 nan 8.310 nan 0.000 0.529 535 A N 3.605 126.441 122.820 0.026 0.000 2.511 535 A HA 0.422 4.742 4.320 0.001 0.000 0.242 535 A C -2.035 175.561 177.584 0.021 0.000 1.069 535 A CA -1.386 50.657 52.037 0.011 0.000 0.763 535 A CB -0.076 18.928 19.000 0.007 0.000 1.001 535 A HN 0.361 nan 8.150 nan 0.000 0.498 536 P HA 0.085 nan 4.420 nan 0.000 0.231 536 P C 0.560 177.881 177.300 0.035 0.000 1.811 536 P CA 0.174 63.278 63.100 0.005 0.000 1.051 536 P CB 0.058 31.752 31.700 -0.010 0.000 1.951 537 T N -0.794 113.800 114.554 0.068 0.000 3.087 537 T HA 0.149 4.499 4.350 0.001 0.000 0.237 537 T C 0.617 175.372 174.700 0.091 0.000 0.990 537 T CA 0.349 62.494 62.100 0.074 0.000 1.160 537 T CB -0.054 68.864 68.868 0.082 0.000 0.923 537 T HN 0.022 nan 8.240 nan 0.000 0.442 538 V N 4.358 124.351 119.914 0.131 0.000 2.577 538 V HA 0.543 4.663 4.120 0.001 0.000 0.303 538 V C -2.683 173.517 176.094 0.176 0.000 1.042 538 V CA -2.339 60.043 62.300 0.137 0.000 0.872 538 V CB 2.174 34.082 31.823 0.141 0.000 0.998 538 V HN 0.317 nan 8.190 nan 0.000 0.423 539 P HA 0.390 nan 4.420 nan 0.000 0.278 539 P C -1.179 176.261 177.300 0.233 0.000 1.238 539 P CA -0.313 62.900 63.100 0.188 0.000 0.794 539 P CB 1.492 33.271 31.700 0.131 0.000 0.955 540 L N 2.203 123.621 121.223 0.324 0.000 2.298 540 L HA 0.390 4.730 4.340 0.001 0.000 0.284 540 L C 0.348 177.491 176.870 0.456 0.000 1.013 540 L CA -0.136 54.937 54.840 0.388 0.000 0.824 540 L CB 1.385 43.629 42.059 0.307 0.000 1.221 540 L HN 0.346 nan 8.230 nan 0.000 0.418 541 S N 3.552 119.462 115.700 0.350 0.000 2.599 541 S HA 0.651 5.121 4.470 0.001 0.000 0.294 541 S C -0.344 174.160 174.600 -0.160 0.000 1.094 541 S CA -0.573 57.685 58.200 0.096 0.000 0.931 541 S CB 2.322 65.552 63.200 0.049 0.000 1.093 541 S HN 0.385 nan 8.310 nan 0.000 0.488 542 I N 2.335 122.657 120.570 -0.413 0.000 2.460 542 I HA 0.316 4.486 4.170 0.001 0.000 0.277 542 I C -0.159 175.716 176.117 -0.402 0.000 1.057 542 I CA -0.308 60.625 61.300 -0.611 0.000 1.179 542 I CB 0.557 38.057 38.000 -0.834 0.000 1.329 542 I HN 0.286 nan 8.210 nan 0.000 0.478 543 R N 5.837 126.103 120.500 -0.390 0.000 2.216 543 R HA 0.343 4.683 4.340 0.001 0.000 0.332 543 R C -0.015 175.993 176.300 -0.487 0.000 1.056 543 R CA -0.207 55.682 56.100 -0.350 0.000 0.901 543 R CB 0.508 30.657 30.300 -0.252 0.000 1.039 543 R HN 0.632 nan 8.270 nan 0.000 0.456 544 N N 1.771 120.289 118.700 -0.302 0.000 2.134 544 N HA -0.241 4.500 4.740 0.001 0.000 0.204 544 N C -0.341 175.028 175.510 -0.234 0.000 0.732 544 N CA 0.954 53.866 53.050 -0.231 0.000 1.443 544 N CB -0.842 37.516 38.487 -0.214 0.000 1.597 544 N HN 0.612 nan 8.380 nan 0.000 0.388 545 N N 1.517 120.092 118.700 -0.208 0.000 2.377 545 N HA 0.100 4.840 4.740 0.001 0.000 0.259 545 N C -1.025 174.437 175.510 -0.078 0.000 1.332 545 N CA 0.081 53.043 53.050 -0.147 0.000 0.877 545 N CB 0.497 38.955 38.487 -0.049 0.000 1.299 545 N HN 0.673 nan 8.380 nan 0.000 0.501 546 H N -2.722 116.283 119.070 -0.109 0.000 2.797 546 H HA 0.515 5.071 4.556 0.000 0.000 0.372 546 H C -1.096 174.177 175.328 -0.092 0.000 1.168 546 H CA -0.870 55.161 56.048 -0.028 0.000 1.163 546 H CB 0.228 30.008 29.762 0.030 0.000 1.778 546 H HN -0.125 nan 8.280 nan 0.000 0.551 547 W N 1.881 123.324 121.300 0.239 0.000 2.272 547 W HA 0.367 5.027 4.660 0.000 0.000 0.318 547 W C -0.433 176.200 176.519 0.190 0.000 1.255 547 W CA 0.425 57.868 57.345 0.163 0.000 1.200 547 W CB 0.922 30.476 29.460 0.157 0.000 1.170 547 W HN 0.957 nan 8.180 nan 0.000 0.549 548 D N -0.699 119.903 120.400 0.336 0.000 2.812 548 D HA 0.239 4.879 4.640 0.001 0.000 0.318 548 D C -0.760 175.655 176.300 0.193 0.000 1.234 548 D CA -0.869 53.267 54.000 0.227 0.000 0.989 548 D CB 0.664 41.578 40.800 0.189 0.000 1.442 548 D HN 0.383 nan 8.370 nan 0.000 0.537 549 N N -0.976 117.803 118.700 0.132 0.000 2.273 549 N HA 0.202 4.942 4.740 0.001 0.000 0.231 549 N C -0.515 175.051 175.510 0.093 0.000 1.134 549 N CA -0.406 52.715 53.050 0.118 0.000 0.856 549 N CB 0.542 39.086 38.487 0.093 0.000 1.068 549 N HN 0.469 nan 8.380 nan 0.000 0.510 550 S N 1.590 117.339 115.700 0.082 0.000 2.560 550 S HA 0.131 4.601 4.470 0.001 0.000 0.284 550 S C -2.115 172.518 174.600 0.054 0.000 1.327 550 S CA -1.238 56.995 58.200 0.055 0.000 1.055 550 S CB 0.320 63.541 63.200 0.035 0.000 0.868 550 S HN 0.111 nan 8.310 nan 0.000 0.506 551 P HA 0.075 nan 4.420 nan 0.000 0.263 551 P C -0.222 177.100 177.300 0.037 0.000 1.168 551 P CA 0.377 63.501 63.100 0.040 0.000 0.759 551 P CB 0.575 32.291 31.700 0.028 0.000 0.782 552 S N 2.844 118.570 115.700 0.044 0.000 2.614 552 S HA 0.326 4.796 4.470 0.001 0.000 0.280 552 S C -2.358 172.269 174.600 0.044 0.000 1.111 552 S CA -0.821 57.405 58.200 0.043 0.000 0.847 552 S CB 0.988 64.226 63.200 0.062 0.000 1.079 552 S HN 0.341 nan 8.310 nan 0.000 0.452 553 P HA 0.053 nan 4.420 nan 0.000 0.233 553 P C 0.178 177.489 177.300 0.018 0.000 1.167 553 P CA 0.450 63.562 63.100 0.019 0.000 0.770 553 P CB -0.395 31.311 31.700 0.010 0.000 0.837 554 N N 0.713 119.448 118.700 0.058 0.000 2.895 554 N HA 0.136 4.876 4.740 0.001 0.000 0.277 554 N C -0.349 175.224 175.510 0.104 0.000 1.185 554 N CA 0.104 53.204 53.050 0.084 0.000 1.106 554 N CB -0.784 37.823 38.487 0.200 0.000 1.422 554 N HN 0.078 nan 8.380 nan 0.000 0.521 555 M N 1.953 121.519 119.600 -0.056 0.000 2.472 555 M HA 0.366 4.846 4.480 0.001 0.000 0.331 555 M C -1.072 175.114 176.300 -0.191 0.000 1.170 555 M CA -0.655 54.645 55.300 -0.001 0.000 1.009 555 M CB 1.399 34.011 32.600 0.020 0.000 1.672 555 M HN 0.177 nan 8.290 nan 0.000 0.453 556 Y N -0.272 120.089 120.300 0.101 0.000 2.581 556 Y HA 0.850 5.400 4.550 0.000 0.000 0.345 556 Y C 0.260 176.262 175.900 0.169 0.000 1.036 556 Y CA -0.930 57.253 58.100 0.137 0.000 1.042 556 Y CB 2.704 41.234 38.460 0.116 0.000 1.289 556 Y HN 0.789 nan 8.280 nan 0.000 0.471 557 G N 0.906 109.960 108.800 0.424 0.000 2.378 557 G HA2 0.331 4.291 3.960 0.001 0.000 0.302 557 G HA3 0.331 4.291 3.960 0.001 0.000 0.302 557 G C -2.234 172.760 174.900 0.157 0.000 1.669 557 G CA -1.207 44.083 45.100 0.316 0.000 0.920 557 G HN 0.636 nan 8.290 nan 0.000 0.697 558 L N 1.540 122.737 121.223 -0.043 0.000 2.678 558 L HA 0.195 4.535 4.340 0.001 0.000 0.285 558 L C 0.298 177.051 176.870 -0.195 0.000 1.233 558 L CA -0.024 54.594 54.840 -0.370 0.000 0.920 558 L CB 0.304 42.162 42.059 -0.334 0.000 1.176 558 L HN 0.599 nan 8.230 nan 0.000 0.495 559 N N 4.414 122.983 118.700 -0.218 0.000 2.501 559 N HA 0.169 4.910 4.740 0.001 0.000 0.245 559 N C 0.430 175.852 175.510 -0.146 0.000 0.974 559 N CA -0.302 52.670 53.050 -0.129 0.000 0.941 559 N CB 1.010 39.442 38.487 -0.090 0.000 1.122 559 N HN 0.669 nan 8.380 nan 0.000 0.507 560 K N 1.984 122.314 120.400 -0.117 0.000 2.148 560 K HA -0.131 4.189 4.320 0.001 0.000 0.204 560 K C 1.263 177.808 176.600 -0.092 0.000 1.050 560 K CA 0.902 57.122 56.287 -0.111 0.000 0.942 560 K CB 0.335 32.784 32.500 -0.086 0.000 0.724 560 K HN 0.632 nan 8.250 nan 0.000 0.446 561 E N 1.008 121.165 120.200 -0.073 0.000 2.077 561 E HA -0.163 4.187 4.350 0.001 0.000 0.193 561 E C 1.867 178.429 176.600 -0.064 0.000 0.989 561 E CA 1.005 57.370 56.400 -0.059 0.000 0.800 561 E CB 0.185 29.858 29.700 -0.044 0.000 0.746 561 E HN 0.020 nan 8.360 nan 0.000 0.452 562 V N 0.658 120.527 119.914 -0.074 0.000 2.407 562 V HA -0.227 3.894 4.120 0.001 0.000 0.248 562 V C 2.413 178.450 176.094 -0.095 0.000 1.055 562 V CA 1.308 63.564 62.300 -0.073 0.000 1.049 562 V CB -0.205 31.573 31.823 -0.075 0.000 0.662 562 V HN 0.205 nan 8.190 nan 0.000 0.455 563 V N -0.081 119.753 119.914 -0.135 0.000 2.261 563 V HA -0.286 3.834 4.120 0.001 0.000 0.246 563 V C 2.583 178.610 176.094 -0.112 0.000 1.047 563 V CA 2.197 64.400 62.300 -0.162 0.000 1.015 563 V CB -0.793 30.905 31.823 -0.208 0.000 0.642 563 V HN 0.427 nan 8.190 nan 0.000 0.446 564 R N 0.013 120.458 120.500 -0.091 0.000 2.112 564 R HA -0.209 4.132 4.340 0.001 0.000 0.242 564 R C 2.489 178.754 176.300 -0.057 0.000 1.137 564 R CA 1.870 57.929 56.100 -0.068 0.000 0.944 564 R CB -0.538 29.728 30.300 -0.056 0.000 0.857 564 R HN 0.526 nan 8.270 nan 0.000 0.435 565 Q N 0.328 120.097 119.800 -0.052 0.000 2.096 565 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 565 Q C 2.275 178.250 176.000 -0.040 0.000 0.982 565 Q CA 1.428 57.206 55.803 -0.042 0.000 0.850 565 Q CB -0.233 28.486 28.738 -0.032 0.000 0.901 565 Q HN 0.422 nan 8.270 nan 0.000 0.422 566 L N 1.119 122.325 121.223 -0.028 0.000 2.291 566 L HA -0.088 4.253 4.340 0.001 0.000 0.214 566 L C 2.432 179.306 176.870 0.006 0.000 1.120 566 L CA 0.986 55.843 54.840 0.029 0.000 0.799 566 L CB -0.431 41.671 42.059 0.071 0.000 0.925 566 L HN 0.206 nan 8.230 nan 0.000 0.446 567 S N -0.282 115.393 115.700 -0.042 0.000 2.474 567 S HA -0.210 4.260 4.470 0.001 0.000 0.235 567 S C 2.023 176.582 174.600 -0.069 0.000 0.997 567 S CA 0.623 58.794 58.200 -0.049 0.000 0.949 567 S CB -0.373 62.793 63.200 -0.056 0.000 0.766 567 S HN 0.413 nan 8.310 nan 0.000 0.517 568 R N 1.659 122.105 120.500 -0.089 0.000 2.083 568 R HA -0.059 4.281 4.340 0.001 0.000 0.237 568 R C 2.420 178.613 176.300 -0.178 0.000 1.137 568 R CA 1.650 57.687 56.100 -0.106 0.000 0.951 568 R CB -0.178 30.067 30.300 -0.093 0.000 0.851 568 R HN 0.443 nan 8.270 nan 0.000 0.434 569 R N -1.453 118.850 120.500 -0.328 0.000 2.161 569 R HA -0.023 4.317 4.340 0.001 0.000 0.213 569 R C 0.072 175.930 176.300 -0.736 0.000 1.055 569 R CA 0.715 56.447 56.100 -0.614 0.000 0.996 569 R CB 0.315 30.043 30.300 -0.953 0.000 0.901 569 R HN 0.233 nan 8.270 nan 0.000 0.456 570 Y N 0.686 120.962 120.300 -0.041 0.000 2.658 570 Y HA 0.262 4.812 4.550 0.001 0.000 0.362 570 Y C -1.782 174.077 175.900 -0.068 0.000 1.017 570 Y CA -3.126 54.947 58.100 -0.045 0.000 1.134 570 Y CB 0.953 39.211 38.460 -0.337 0.000 1.144 570 Y HN -0.062 nan 8.280 nan 0.000 0.655 571 P HA -0.227 nan 4.420 nan 0.000 0.219 571 P C 0.644 178.003 177.300 0.099 0.000 1.144 571 P CA 1.591 64.733 63.100 0.070 0.000 0.806 571 P CB 0.617 32.350 31.700 0.055 0.000 0.771 572 Q N -1.222 118.715 119.800 0.229 0.000 2.360 572 Q HA 0.093 4.433 4.340 0.001 0.000 0.202 572 Q C 2.020 178.130 176.000 0.183 0.000 0.915 572 Q CA -0.017 55.942 55.803 0.259 0.000 0.943 572 Q CB -0.512 28.441 28.738 0.359 0.000 1.064 572 Q HN 0.249 nan 8.270 nan 0.000 0.511 573 L N 1.714 122.858 121.223 -0.131 0.000 2.131 573 L HA -0.051 4.290 4.340 0.001 0.000 0.210 573 L C -0.983 175.772 176.870 -0.192 0.000 1.092 573 L CA 1.756 56.376 54.840 -0.368 0.000 0.759 573 L CB -1.080 40.598 42.059 -0.635 0.000 0.903 573 L HN 0.023 nan 8.230 nan 0.000 0.435 574 P HA -0.135 nan 4.420 nan 0.000 0.217 574 P C 1.467 178.730 177.300 -0.062 0.000 1.150 574 P CA 1.505 64.540 63.100 -0.109 0.000 0.832 574 P CB -0.011 31.647 31.700 -0.069 0.000 0.787 575 R N -0.487 120.013 120.500 -0.000 0.000 2.073 575 R HA -0.087 4.254 4.340 0.001 0.000 0.234 575 R C 2.275 178.613 176.300 0.062 0.000 1.134 575 R CA 1.633 57.755 56.100 0.036 0.000 0.952 575 R CB -1.147 29.192 30.300 0.066 0.000 0.850 575 R HN 0.141 nan 8.270 nan 0.000 0.433 576 A N 1.045 123.931 122.820 0.110 0.000 1.902 576 A HA -0.139 4.181 4.320 0.001 0.000 0.217 576 A C 2.315 179.998 177.584 0.165 0.000 1.181 576 A CA 1.841 54.008 52.037 0.218 0.000 0.623 576 A CB -0.686 18.555 19.000 0.403 0.000 0.818 576 A HN 0.283 nan 8.150 nan 0.000 0.443 577 V N -3.336 116.513 119.914 -0.109 0.000 3.217 577 V HA 0.246 4.366 4.120 0.001 0.000 0.264 577 V C 2.122 178.159 176.094 -0.095 0.000 1.135 577 V CA 1.493 63.646 62.300 -0.244 0.000 1.142 577 V CB -0.834 30.652 31.823 -0.562 0.000 0.754 577 V HN 0.486 nan 8.190 nan 0.000 0.484 578 A N 0.389 123.182 122.820 -0.044 0.000 1.984 578 A HA 0.080 4.401 4.320 0.001 0.000 0.214 578 A C 2.208 179.802 177.584 0.016 0.000 1.173 578 A CA 1.582 53.606 52.037 -0.022 0.000 0.673 578 A CB -0.484 18.504 19.000 -0.021 0.000 0.830 578 A HN 0.488 nan 8.150 nan 0.000 0.453 579 T N -1.203 113.382 114.554 0.053 0.000 3.051 579 T HA 0.342 4.692 4.350 0.001 0.000 0.255 579 T C 1.358 176.109 174.700 0.086 0.000 1.085 579 T CA 0.972 63.113 62.100 0.068 0.000 1.109 579 T CB 0.132 69.052 68.868 0.088 0.000 0.921 579 T HN 1.341 nan 8.240 nan 0.000 0.488 580 G N 2.295 111.167 108.800 0.121 0.000 2.147 580 G HA2 -0.226 3.734 3.960 0.001 0.000 0.244 580 G HA3 -0.226 3.734 3.960 0.001 0.000 0.244 580 G C 0.171 175.217 174.900 0.243 0.000 1.005 580 G CA -0.258 44.908 45.100 0.110 0.000 0.713 580 G HN 0.283 nan 8.290 nan 0.000 0.515 581 R N -0.853 119.824 120.500 0.295 0.000 2.608 581 R HA 0.667 5.007 4.340 0.001 0.000 0.255 581 R C 0.556 177.112 176.300 0.427 0.000 1.086 581 R CA -0.936 55.353 56.100 0.315 0.000 1.125 581 R CB 0.460 30.870 30.300 0.183 0.000 1.193 581 R HN 0.149 nan 8.270 nan 0.000 0.553 582 V N 1.771 121.828 119.914 0.239 0.000 2.583 582 V HA 0.041 4.161 4.120 0.001 0.000 0.287 582 V C -0.365 175.857 176.094 0.213 0.000 1.051 582 V CA -0.329 62.055 62.300 0.139 0.000 1.010 582 V CB 0.558 32.314 31.823 -0.111 0.000 0.988 582 V HN 0.506 nan 8.190 nan 0.000 0.478 583 Y N 4.147 124.566 120.300 0.198 0.000 2.425 583 Y HA 0.288 4.839 4.550 0.001 0.000 0.347 583 Y C 0.367 176.285 175.900 0.029 0.000 0.976 583 Y CA -0.865 57.320 58.100 0.141 0.000 1.190 583 Y CB 0.684 39.263 38.460 0.199 0.000 1.136 583 Y HN 0.702 nan 8.280 nan 0.000 0.517 584 D N 7.007 127.131 120.400 -0.459 0.000 2.374 584 D HA 0.015 4.655 4.640 0.001 0.000 0.240 584 D C 1.038 177.056 176.300 -0.470 0.000 1.229 584 D CA 0.035 53.821 54.000 -0.358 0.000 0.895 584 D CB 0.755 41.391 40.800 -0.274 0.000 1.046 584 D HN 0.689 nan 8.370 nan 0.000 0.498 585 M N 3.187 122.642 119.600 -0.242 0.000 2.267 585 M HA -0.187 4.293 4.480 0.001 0.000 0.263 585 M C 1.133 177.386 176.300 -0.078 0.000 1.063 585 M CA 1.284 56.522 55.300 -0.104 0.000 1.090 585 M CB -0.810 31.777 32.600 -0.022 0.000 1.392 585 M HN 0.426 nan 8.290 nan 0.000 0.422 586 N N -0.446 118.189 118.700 -0.108 0.000 2.171 586 N HA -0.095 4.645 4.740 0.001 0.000 0.184 586 N C 1.537 177.002 175.510 -0.074 0.000 1.021 586 N CA 1.920 54.927 53.050 -0.071 0.000 0.854 586 N CB -0.151 38.288 38.487 -0.078 0.000 0.994 586 N HN 0.485 nan 8.380 nan 0.000 0.426 587 T N -4.575 109.903 114.554 -0.126 0.000 2.985 587 T HA 0.366 4.716 4.350 0.001 0.000 0.254 587 T C 1.549 176.173 174.700 -0.127 0.000 1.021 587 T CA 0.271 62.306 62.100 -0.109 0.000 0.957 587 T CB 0.552 69.354 68.868 -0.110 0.000 1.047 587 T HN 0.254 nan 8.240 nan 0.000 0.511 588 G N 1.857 110.509 108.800 -0.245 0.000 2.184 588 G HA2 -0.276 3.684 3.960 0.001 0.000 0.264 588 G HA3 -0.276 3.684 3.960 0.001 0.000 0.264 588 G C 0.338 175.068 174.900 -0.284 0.000 0.975 588 G CA 0.774 45.718 45.100 -0.261 0.000 0.642 588 G HN 1.191 nan 8.290 nan 0.000 0.536 589 T N -1.676 112.714 114.554 -0.273 0.000 2.923 589 T HA 0.780 5.130 4.350 0.001 0.000 0.281 589 T C 0.379 174.987 174.700 -0.154 0.000 0.995 589 T CA -0.992 61.022 62.100 -0.144 0.000 0.985 589 T CB 1.960 70.776 68.868 -0.087 0.000 1.114 589 T HN 0.331 nan 8.240 nan 0.000 0.548 590 L N 1.083 122.288 121.223 -0.029 0.000 2.464 590 L HA 0.572 4.913 4.340 0.001 0.000 0.264 590 L C 1.011 177.867 176.870 -0.024 0.000 1.199 590 L CA 0.316 55.166 54.840 0.017 0.000 0.818 590 L CB 0.056 42.156 42.059 0.068 0.000 1.102 590 L HN 0.753 nan 8.230 nan 0.000 0.473 591 R N 0.581 121.075 120.500 -0.009 0.000 2.692 591 R HA 0.354 4.694 4.340 0.001 0.000 0.269 591 R C -1.143 175.143 176.300 -0.023 0.000 1.030 591 R CA -1.114 54.960 56.100 -0.042 0.000 0.882 591 R CB 1.355 31.596 30.300 -0.099 0.000 1.250 591 R HN 0.504 nan 8.270 nan 0.000 0.465 592 N N 0.903 119.579 118.700 -0.039 0.000 2.467 592 N HA 0.022 4.762 4.740 0.001 0.000 0.262 592 N C -0.600 174.859 175.510 -0.084 0.000 1.234 592 N CA 0.007 53.044 53.050 -0.022 0.000 0.952 592 N CB 0.299 38.776 38.487 -0.016 0.000 1.158 592 N HN 0.400 nan 8.380 nan 0.000 0.463 593 Y N 0.974 121.155 120.300 -0.199 0.000 2.712 593 Y HA 0.002 4.552 4.550 0.001 0.000 0.333 593 Y C 0.103 175.822 175.900 -0.302 0.000 1.225 593 Y CA 0.805 58.686 58.100 -0.365 0.000 1.499 593 Y CB 0.293 38.514 38.460 -0.397 0.000 1.288 593 Y HN 0.411 nan 8.280 nan 0.000 0.575 594 D N 7.532 127.178 120.400 -1.256 0.000 2.878 594 D HA 0.130 4.770 4.640 0.001 0.000 0.211 594 D C -2.619 173.002 176.300 -1.132 0.000 1.271 594 D CA -1.397 51.975 54.000 -1.047 0.000 0.845 594 D CB 2.373 42.851 40.800 -0.538 0.000 1.679 594 D HN 0.337 nan 8.370 nan 0.000 0.536 595 P HA 0.082 nan 4.420 nan 0.000 0.247 595 P C 0.477 177.377 177.300 -0.667 0.000 1.225 595 P CA 0.207 62.924 63.100 -0.638 0.000 0.768 595 P CB 0.267 31.782 31.700 -0.308 0.000 1.020 596 R N -1.152 118.938 120.500 -0.684 0.000 2.437 596 R HA 0.326 4.667 4.340 0.001 0.000 0.257 596 R C 1.975 178.036 176.300 -0.399 0.000 0.927 596 R CA -0.199 55.503 56.100 -0.663 0.000 1.078 596 R CB 0.056 29.960 30.300 -0.659 0.000 1.161 596 R HN 0.212 nan 8.270 nan 0.000 0.529 597 I N 0.771 121.118 120.570 -0.370 0.000 2.206 597 I HA -0.128 4.042 4.170 0.001 0.000 0.239 597 I C 0.230 176.212 176.117 -0.224 0.000 1.078 597 I CA 0.937 62.072 61.300 -0.275 0.000 1.367 597 I CB 0.026 37.853 38.000 -0.287 0.000 1.078 597 I HN 0.054 nan 8.210 nan 0.000 0.413 598 N N 1.926 120.488 118.700 -0.229 0.000 2.609 598 N HA 0.282 5.022 4.740 0.001 0.000 0.234 598 N C 0.566 175.950 175.510 -0.209 0.000 1.001 598 N CA -0.045 52.892 53.050 -0.189 0.000 0.926 598 N CB 1.833 40.233 38.487 -0.145 0.000 1.130 598 N HN 0.200 nan 8.380 nan 0.000 0.510 599 L N 0.690 121.774 121.223 -0.233 0.000 2.270 599 L HA 0.160 4.500 4.340 0.001 0.000 0.210 599 L C 0.730 177.318 176.870 -0.471 0.000 1.104 599 L CA 0.680 55.349 54.840 -0.285 0.000 0.804 599 L CB 0.290 42.157 42.059 -0.320 0.000 0.937 599 L HN 0.208 nan 8.230 nan 0.000 0.450 600 V N 0.601 120.221 119.914 -0.489 0.000 2.808 600 V HA 0.443 4.564 4.120 0.001 0.000 0.308 600 V C -2.468 173.344 176.094 -0.470 0.000 1.099 600 V CA -1.831 60.041 62.300 -0.713 0.000 0.920 600 V CB 2.651 34.152 31.823 -0.537 0.000 1.014 600 V HN -0.119 nan 8.190 nan 0.000 0.425 601 P HA 0.115 nan 4.420 nan 0.000 0.276 601 P C 0.725 177.944 177.300 -0.135 0.000 1.243 601 P CA 0.220 63.187 63.100 -0.222 0.000 0.768 601 P CB 1.581 33.192 31.700 -0.149 0.000 0.856 602 V N 1.198 121.068 119.914 -0.073 0.000 3.129 602 V HA -0.075 4.046 4.120 0.001 0.000 0.259 602 V C 1.683 177.796 176.094 0.031 0.000 1.116 602 V CA 1.255 63.546 62.300 -0.016 0.000 1.127 602 V CB -1.294 30.545 31.823 0.026 0.000 0.742 602 V HN 0.495 nan 8.190 nan 0.000 0.474 603 N N 1.637 120.355 118.700 0.031 0.000 2.463 603 N HA -0.097 4.643 4.740 0.001 0.000 0.181 603 N C 1.074 176.613 175.510 0.048 0.000 1.078 603 N CA 0.320 53.405 53.050 0.058 0.000 0.902 603 N CB -0.005 38.520 38.487 0.062 0.000 0.970 603 N HN 0.661 nan 8.380 nan 0.000 0.451 604 R N 1.141 121.660 120.500 0.031 0.000 2.294 604 R HA 0.243 4.584 4.340 0.001 0.000 0.319 604 R C -0.577 175.743 176.300 0.033 0.000 0.984 604 R CA -0.703 55.421 56.100 0.040 0.000 0.861 604 R CB 1.240 31.570 30.300 0.050 0.000 1.104 604 R HN -0.016 nan 8.270 nan 0.000 0.451 605 R N 5.894 126.421 120.500 0.044 0.000 2.288 605 R HA 0.135 4.476 4.340 0.001 0.000 0.330 605 R C -0.326 175.998 176.300 0.040 0.000 1.069 605 R CA -0.282 55.844 56.100 0.043 0.000 0.941 605 R CB 0.269 30.601 30.300 0.054 0.000 0.998 605 R HN 0.597 nan 8.270 nan 0.000 0.452 606 L N 7.307 128.541 121.223 0.019 0.000 2.485 606 L HA 0.094 4.434 4.340 0.001 0.000 0.275 606 L C -0.922 175.938 176.870 -0.017 0.000 1.207 606 L CA -1.106 53.724 54.840 -0.017 0.000 0.855 606 L CB 0.653 42.673 42.059 -0.065 0.000 1.114 606 L HN 0.609 nan 8.230 nan 0.000 0.485 607 P HA 0.004 nan 4.420 nan 0.000 0.245 607 P C -0.565 176.789 177.300 0.091 0.000 1.206 607 P CA 0.679 63.816 63.100 0.062 0.000 0.781 607 P CB 0.205 32.028 31.700 0.206 0.000 0.994 608 H N -2.805 116.292 119.070 0.046 0.000 2.990 608 H HA 0.709 5.266 4.556 0.001 0.000 0.336 608 H C -0.997 174.369 175.328 0.063 0.000 1.306 608 H CA -1.137 54.941 56.048 0.049 0.000 1.118 608 H CB 0.225 29.991 29.762 0.008 0.000 1.856 608 H HN -0.039 nan 8.280 nan 0.000 0.538 609 A N 1.040 124.034 122.820 0.290 0.000 2.366 609 A HA 0.536 4.857 4.320 0.001 0.000 0.249 609 A C -0.446 177.303 177.584 0.275 0.000 1.084 609 A CA -0.480 51.688 52.037 0.217 0.000 0.794 609 A CB -0.042 19.078 19.000 0.201 0.000 1.034 609 A HN 0.559 nan 8.150 nan 0.000 0.491 610 L N 0.950 122.231 121.223 0.096 0.000 2.319 610 L HA 0.519 4.859 4.340 0.001 0.000 0.267 610 L C 0.271 177.203 176.870 0.104 0.000 1.011 610 L CA -1.293 53.528 54.840 -0.032 0.000 0.818 610 L CB 1.696 43.684 42.059 -0.118 0.000 1.316 610 L HN 0.706 nan 8.230 nan 0.000 0.432 611 V N -0.071 119.937 119.914 0.158 0.000 3.032 611 V HA -0.060 4.060 4.120 0.001 0.000 0.307 611 V C 0.981 177.080 176.094 0.009 0.000 1.097 611 V CA -0.122 62.236 62.300 0.097 0.000 1.191 611 V CB 0.637 32.484 31.823 0.040 0.000 0.964 611 V HN 0.765 nan 8.190 nan 0.000 0.494 612 L N 2.019 123.215 121.223 -0.045 0.000 2.095 612 L HA 0.253 4.593 4.340 0.001 0.000 0.204 612 L C 1.109 177.725 176.870 -0.425 0.000 1.080 612 L CA 1.430 56.122 54.840 -0.246 0.000 0.759 612 L CB -0.696 41.174 42.059 -0.315 0.000 0.914 612 L HN 0.882 nan 8.230 nan 0.000 0.439 613 H N -0.771 118.308 119.070 0.015 0.000 2.622 613 H HA 0.417 4.973 4.556 0.001 0.000 0.363 613 H C -1.053 174.252 175.328 -0.040 0.000 1.151 613 H CA -0.669 55.377 56.048 -0.004 0.000 1.184 613 H CB 1.315 31.074 29.762 -0.005 0.000 1.643 613 H HN 0.125 nan 8.280 nan 0.000 0.531 614 H N 2.401 121.417 119.070 -0.090 0.000 2.589 614 H HA 0.336 4.893 4.556 0.001 0.000 0.351 614 H C -1.113 174.085 175.328 -0.216 0.000 1.074 614 H CA -0.448 55.412 56.048 -0.314 0.000 1.203 614 H CB 1.189 30.372 29.762 -0.965 0.000 1.558 614 H HN 0.755 nan 8.280 nan 0.000 0.522 615 N N 1.893 120.377 118.700 -0.359 0.000 2.653 615 N HA 0.222 4.963 4.740 0.001 0.000 0.294 615 N C -1.101 174.289 175.510 -0.200 0.000 1.305 615 N CA -0.838 52.106 53.050 -0.177 0.000 0.827 615 N CB 1.820 40.198 38.487 -0.182 0.000 1.415 615 N HN 0.492 nan 8.380 nan 0.000 0.546 616 E N 0.694 120.772 120.200 -0.203 0.000 2.035 616 E HA 0.231 4.581 4.350 0.001 0.000 0.271 616 E C -0.894 175.547 176.600 -0.266 0.000 0.953 616 E CA -0.270 56.056 56.400 -0.125 0.000 0.777 616 E CB 0.467 30.129 29.700 -0.063 0.000 1.104 616 E HN 0.377 nan 8.360 nan 0.000 0.408 617 H N 1.609 120.622 119.070 -0.096 0.000 2.676 617 H HA 0.385 4.942 4.556 0.001 0.000 0.352 617 H C -1.995 173.298 175.328 -0.058 0.000 1.193 617 H CA -2.107 53.889 56.048 -0.087 0.000 1.243 617 H CB 1.261 30.953 29.762 -0.117 0.000 1.751 617 H HN 0.303 nan 8.280 nan 0.000 0.567 618 P HA 0.031 nan 4.420 nan 0.000 0.275 618 P C -0.230 177.073 177.300 0.007 0.000 1.228 618 P CA -0.295 62.817 63.100 0.019 0.000 0.786 618 P CB 0.724 32.421 31.700 -0.004 0.000 0.927 619 Q N 1.521 121.321 119.800 -0.001 0.000 2.333 619 Q HA 0.048 4.388 4.340 0.001 0.000 0.299 619 Q C -0.469 175.472 176.000 -0.097 0.000 1.067 619 Q CA 0.356 56.149 55.803 -0.017 0.000 0.943 619 Q CB 0.293 29.035 28.738 0.007 0.000 1.233 619 Q HN 0.441 nan 8.270 nan 0.000 0.401 620 S N 2.883 118.485 115.700 -0.163 0.000 2.585 620 S HA 0.105 4.575 4.470 0.001 0.000 0.273 620 S C -0.604 173.686 174.600 -0.517 0.000 1.339 620 S CA -0.442 57.512 58.200 -0.411 0.000 1.028 620 S CB 0.908 63.748 63.200 -0.600 0.000 0.906 620 S HN 0.685 nan 8.310 nan 0.000 0.528 621 D N -0.327 119.700 120.400 -0.623 0.000 2.492 621 D HA 0.398 5.038 4.640 0.001 0.000 0.248 621 D C -0.767 175.198 176.300 -0.559 0.000 1.101 621 D CA -0.514 53.212 54.000 -0.456 0.000 0.840 621 D CB 0.430 41.096 40.800 -0.224 0.000 1.209 621 D HN 0.405 nan 8.370 nan 0.000 0.524 622 F N 2.028 121.945 119.950 -0.055 0.000 2.639 622 F HA 0.176 4.703 4.527 0.001 0.000 0.302 622 F C 2.132 177.847 175.800 -0.141 0.000 1.097 622 F CA -0.458 57.461 58.000 -0.135 0.000 1.294 622 F CB 0.468 39.294 39.000 -0.290 0.000 1.027 622 F HN 0.304 nan 8.300 nan 0.000 0.550 623 S N 0.532 116.243 115.700 0.018 0.000 2.378 623 S HA -0.300 4.170 4.470 0.001 0.000 0.229 623 S C 2.388 176.992 174.600 0.006 0.000 1.052 623 S CA 2.240 60.434 58.200 -0.010 0.000 1.084 623 S CB -0.647 62.537 63.200 -0.027 0.000 0.950 623 S HN 0.580 nan 8.310 nan 0.000 0.440 624 S N 1.132 116.849 115.700 0.027 0.000 2.382 624 S HA -0.101 4.369 4.470 0.001 0.000 0.228 624 S C 1.675 176.299 174.600 0.040 0.000 1.027 624 S CA 1.134 59.348 58.200 0.023 0.000 0.991 624 S CB -0.805 62.407 63.200 0.021 0.000 0.823 624 S HN 0.469 nan 8.310 nan 0.000 0.469 625 F N 2.663 122.582 119.950 -0.051 0.000 2.146 625 F HA -0.005 4.522 4.527 0.001 0.000 0.298 625 F C 2.209 177.931 175.800 -0.130 0.000 1.096 625 F CA 1.216 59.174 58.000 -0.069 0.000 1.275 625 F CB -0.366 38.620 39.000 -0.024 0.000 1.008 625 F HN 0.056 nan 8.300 nan 0.000 0.480 626 V N -0.603 119.331 119.914 0.033 0.000 2.358 626 V HA -0.259 3.862 4.120 0.001 0.000 0.246 626 V C 2.414 178.454 176.094 -0.090 0.000 1.047 626 V CA 1.937 64.186 62.300 -0.086 0.000 1.035 626 V CB -1.030 30.687 31.823 -0.176 0.000 0.658 626 V HN 0.326 nan 8.190 nan 0.000 0.452 627 S N -0.054 115.605 115.700 -0.069 0.000 2.387 627 S HA -0.250 4.220 4.470 0.001 0.000 0.230 627 S C 1.860 176.409 174.600 -0.085 0.000 1.035 627 S CA 1.601 59.766 58.200 -0.058 0.000 1.014 627 S CB -0.322 62.852 63.200 -0.044 0.000 0.836 627 S HN 0.629 nan 8.310 nan 0.000 0.466 628 K N 0.507 120.821 120.400 -0.144 0.000 2.486 628 K HA 0.130 4.450 4.320 0.001 0.000 0.194 628 K C 0.029 176.512 176.600 -0.196 0.000 1.033 628 K CA 0.224 56.404 56.287 -0.178 0.000 1.004 628 K CB -0.175 32.181 32.500 -0.239 0.000 0.798 628 K HN 0.322 nan 8.250 nan 0.000 0.495 629 L N 2.035 123.144 121.223 -0.189 0.000 2.371 629 L HA 0.102 4.442 4.340 0.001 0.000 0.272 629 L C 0.139 176.979 176.870 -0.050 0.000 1.124 629 L CA -0.407 54.353 54.840 -0.134 0.000 0.816 629 L CB 0.614 42.611 42.059 -0.103 0.000 1.129 629 L HN -0.049 nan 8.230 nan 0.000 0.448 630 K N 2.504 122.890 120.400 -0.023 0.000 2.447 630 K HA 0.451 4.772 4.320 0.001 0.000 0.281 630 K C 0.192 176.821 176.600 0.048 0.000 1.031 630 K CA 0.069 56.365 56.287 0.015 0.000 1.019 630 K CB 0.494 33.011 32.500 0.029 0.000 0.918 630 K HN 0.847 nan 8.250 nan 0.000 0.476 631 G N 1.560 110.391 108.800 0.051 0.000 2.343 631 G HA2 0.035 3.995 3.960 0.001 0.000 0.298 631 G HA3 0.035 3.995 3.960 0.001 0.000 0.298 631 G C -0.480 174.464 174.900 0.074 0.000 1.644 631 G CA -0.784 44.363 45.100 0.078 0.000 0.958 631 G HN 0.496 nan 8.290 nan 0.000 0.702 632 R N 0.151 120.702 120.500 0.085 0.000 2.055 632 R HA 0.238 4.578 4.340 0.001 0.000 0.221 632 R C 1.753 178.120 176.300 0.112 0.000 1.154 632 R CA 2.107 58.256 56.100 0.080 0.000 0.975 632 R CB -0.608 29.733 30.300 0.068 0.000 0.869 632 R HN 0.949 nan 8.270 nan 0.000 0.437 633 T N -0.759 113.886 114.554 0.152 0.000 2.799 633 T HA 0.642 4.993 4.350 0.001 0.000 0.286 633 T C -0.458 174.441 174.700 0.332 0.000 0.973 633 T CA -0.824 61.420 62.100 0.241 0.000 1.035 633 T CB 1.766 70.766 68.868 0.220 0.000 0.932 633 T HN -0.085 nan 8.240 nan 0.000 0.469 634 V N 4.125 124.224 119.914 0.310 0.000 2.531 634 V HA 0.490 4.611 4.120 0.001 0.000 0.301 634 V C -0.587 175.501 176.094 -0.011 0.000 1.034 634 V CA -0.976 61.431 62.300 0.179 0.000 0.865 634 V CB 1.565 33.462 31.823 0.124 0.000 0.995 634 V HN 0.926 nan 8.190 nan 0.000 0.424 635 L N 6.564 127.577 121.223 -0.351 0.000 2.265 635 L HA 0.615 4.955 4.340 0.001 0.000 0.289 635 L C -0.367 176.452 176.870 -0.086 0.000 1.033 635 L CA 0.156 54.690 54.840 -0.511 0.000 0.814 635 L CB 1.468 42.881 42.059 -1.077 0.000 1.203 635 L HN 0.461 nan 8.230 nan 0.000 0.423 636 V N 6.210 126.169 119.914 0.076 0.000 2.407 636 V HA 0.423 4.543 4.120 0.001 0.000 0.278 636 V C -0.144 176.087 176.094 0.228 0.000 1.037 636 V CA -0.547 61.870 62.300 0.196 0.000 0.900 636 V CB 1.578 33.524 31.823 0.206 0.000 0.983 636 V HN 0.513 nan 8.190 nan 0.000 0.459 637 V N 5.177 125.161 119.914 0.116 0.000 2.417 637 V HA 0.912 5.032 4.120 0.001 0.000 0.291 637 V C 0.831 176.995 176.094 0.115 0.000 1.024 637 V CA 0.835 63.190 62.300 0.093 0.000 0.861 637 V CB 0.606 32.421 31.823 -0.014 0.000 0.985 637 V HN 1.219 nan 8.190 nan 0.000 0.436 638 G N 5.168 114.086 108.800 0.197 0.000 2.936 638 G HA2 -0.155 3.806 3.960 0.001 0.000 0.237 638 G HA3 -0.155 3.806 3.960 0.001 0.000 0.237 638 G C -0.110 175.040 174.900 0.416 0.000 1.403 638 G CA -0.165 45.060 45.100 0.208 0.000 1.011 638 G HN 0.652 nan 8.290 nan 0.000 0.568 639 E N 1.648 122.021 120.200 0.288 0.000 2.373 639 E HA 0.394 4.745 4.350 0.001 0.000 0.267 639 E C 0.464 177.128 176.600 0.106 0.000 1.032 639 E CA -0.310 56.248 56.400 0.264 0.000 0.889 639 E CB 1.104 30.899 29.700 0.159 0.000 0.984 639 E HN 0.536 nan 8.360 nan 0.000 0.425 640 K N 2.517 122.794 120.400 -0.204 0.000 2.436 640 K HA 0.095 4.415 4.320 0.001 0.000 0.275 640 K C -1.087 175.270 176.600 -0.405 0.000 0.999 640 K CA -0.031 55.702 56.287 -0.924 0.000 0.980 640 K CB 0.318 32.119 32.500 -1.165 0.000 0.919 640 K HN 0.226 nan 8.250 nan 0.000 0.484 641 L N 2.923 123.920 121.223 -0.376 0.000 2.516 641 L HA 0.274 4.614 4.340 0.001 0.000 0.267 641 L C -1.305 175.482 176.870 -0.139 0.000 0.957 641 L CA 0.020 54.779 54.840 -0.135 0.000 0.860 641 L CB 2.186 44.276 42.059 0.053 0.000 1.265 641 L HN 0.566 nan 8.230 nan 0.000 0.403 642 S N 3.400 119.034 115.700 -0.110 0.000 2.489 642 S HA 0.665 5.135 4.470 0.001 0.000 0.277 642 S C -0.503 174.071 174.600 -0.043 0.000 1.230 642 S CA -0.461 57.692 58.200 -0.079 0.000 1.053 642 S CB 1.086 64.243 63.200 -0.072 0.000 0.955 642 S HN 0.389 nan 8.310 nan 0.000 0.488 643 V N 5.965 125.864 119.914 -0.026 0.000 2.385 643 V HA 0.284 4.405 4.120 0.001 0.000 0.277 643 V C -2.515 173.576 176.094 -0.006 0.000 1.012 643 V CA -1.903 60.388 62.300 -0.014 0.000 0.832 643 V CB 0.881 32.702 31.823 -0.002 0.000 1.028 643 V HN 0.605 nan 8.190 nan 0.000 0.436 644 P HA 0.306 nan 4.420 nan 0.000 0.264 644 P C 1.082 178.381 177.300 -0.002 0.000 1.193 644 P CA 1.404 64.500 63.100 -0.007 0.000 0.763 644 P CB 0.817 32.509 31.700 -0.013 0.000 0.810 645 G N 1.954 110.757 108.800 0.005 0.000 2.195 645 G HA2 -0.213 3.747 3.960 0.001 0.000 0.246 645 G HA3 -0.213 3.747 3.960 0.001 0.000 0.246 645 G C 0.015 174.927 174.900 0.020 0.000 0.984 645 G CA -0.204 44.901 45.100 0.009 0.000 0.633 645 G HN 0.534 nan 8.290 nan 0.000 0.525 646 K N 0.060 120.477 120.400 0.027 0.000 2.328 646 K HA 0.658 4.978 4.320 0.001 0.000 0.246 646 K C 0.099 176.736 176.600 0.061 0.000 0.955 646 K CA -1.107 55.209 56.287 0.047 0.000 0.817 646 K CB 1.239 33.770 32.500 0.051 0.000 1.208 646 K HN 0.002 nan 8.250 nan 0.000 0.432 647 M N 2.845 122.496 119.600 0.084 0.000 2.156 647 M HA 0.151 4.631 4.480 0.001 0.000 0.345 647 M C -0.622 175.763 176.300 0.143 0.000 1.398 647 M CA -0.273 55.089 55.300 0.103 0.000 1.148 647 M CB 0.244 32.910 32.600 0.111 0.000 1.663 647 M HN 0.256 nan 8.290 nan 0.000 0.464 648 V N 4.314 124.300 119.914 0.122 0.000 2.357 648 V HA 0.281 4.401 4.120 0.001 0.000 0.284 648 V C -0.170 176.019 176.094 0.158 0.000 1.018 648 V CA -0.893 61.485 62.300 0.129 0.000 0.841 648 V CB 1.643 33.513 31.823 0.078 0.000 0.991 648 V HN 0.620 nan 8.190 nan 0.000 0.437 649 D N 3.222 123.745 120.400 0.205 0.000 2.175 649 D HA 0.329 4.969 4.640 0.001 0.000 0.248 649 D C -0.839 175.615 176.300 0.256 0.000 1.047 649 D CA -0.174 53.959 54.000 0.223 0.000 0.883 649 D CB 1.930 42.978 40.800 0.414 0.000 1.180 649 D HN 0.560 nan 8.370 nan 0.000 0.438 650 W N 3.833 125.147 121.300 0.022 0.000 2.471 650 W HA 0.436 5.097 4.660 0.001 0.000 0.318 650 W C -1.781 174.787 176.519 0.082 0.000 1.034 650 W CA -1.293 56.073 57.345 0.034 0.000 1.224 650 W CB 0.568 30.037 29.460 0.014 0.000 1.335 650 W HN 0.115 nan 8.180 nan 0.000 0.452 651 L N 6.408 127.711 121.223 0.133 0.000 2.280 651 L HA 0.757 5.098 4.340 0.001 0.000 0.287 651 L C -0.525 176.209 176.870 -0.226 0.000 1.023 651 L CA 0.070 54.895 54.840 -0.026 0.000 0.819 651 L CB 1.186 43.271 42.059 0.043 0.000 1.212 651 L HN 0.358 nan 8.230 nan 0.000 0.420 652 S N 2.266 117.739 115.700 -0.378 0.000 2.595 652 S HA 0.318 4.789 4.470 0.001 0.000 0.270 652 S C -0.295 174.124 174.600 -0.301 0.000 1.145 652 S CA -0.029 57.947 58.200 -0.373 0.000 0.825 652 S CB 0.965 63.725 63.200 -0.732 0.000 1.107 652 S HN 0.800 nan 8.310 nan 0.000 0.461 653 D N 0.939 121.226 120.400 -0.187 0.000 2.340 653 D HA 0.025 4.666 4.640 0.001 0.000 0.220 653 D C 0.144 176.349 176.300 -0.158 0.000 1.039 653 D CA -0.167 53.748 54.000 -0.142 0.000 0.866 653 D CB -0.017 40.734 40.800 -0.081 0.000 0.913 653 D HN 0.178 nan 8.370 nan 0.000 0.523 654 R N 2.047 122.408 120.500 -0.232 0.000 2.570 654 R HA 0.079 4.419 4.340 0.001 0.000 0.277 654 R C -1.278 174.878 176.300 -0.239 0.000 1.039 654 R CA -1.265 54.718 56.100 -0.195 0.000 1.065 654 R CB 0.053 30.256 30.300 -0.162 0.000 0.964 654 R HN 0.113 nan 8.270 nan 0.000 0.428 655 P HA -0.101 nan 4.420 nan 0.000 0.225 655 P C -0.042 177.207 177.300 -0.084 0.000 1.148 655 P CA 1.034 64.080 63.100 -0.089 0.000 0.779 655 P CB 0.469 32.148 31.700 -0.035 0.000 0.780 656 E N 0.296 120.461 120.200 -0.059 0.000 2.427 656 E HA 0.150 4.500 4.350 0.001 0.000 0.196 656 E C 1.155 177.714 176.600 -0.067 0.000 1.028 656 E CA 0.053 56.480 56.400 0.045 0.000 0.864 656 E CB -0.829 29.054 29.700 0.304 0.000 0.813 656 E HN 0.265 nan 8.360 nan 0.000 0.514 657 A N 0.580 123.129 122.820 -0.451 0.000 2.555 657 A HA 0.025 4.346 4.320 0.001 0.000 0.233 657 A C 1.372 178.791 177.584 -0.275 0.000 1.060 657 A CA 0.482 52.132 52.037 -0.646 0.000 0.759 657 A CB 0.192 18.699 19.000 -0.822 0.000 0.995 657 A HN 0.172 nan 8.150 nan 0.000 0.506 658 T N 1.218 115.638 114.554 -0.223 0.000 2.737 658 T HA 0.012 4.363 4.350 0.001 0.000 0.265 658 T C 0.027 174.372 174.700 -0.591 0.000 1.038 658 T CA 1.485 63.356 62.100 -0.382 0.000 1.144 658 T CB -0.348 68.232 68.868 -0.480 0.000 0.866 658 T HN 0.460 nan 8.240 nan 0.000 0.434 659 F N 0.963 120.858 119.950 -0.091 0.000 2.477 659 F HA 0.499 5.026 4.527 0.001 0.000 0.335 659 F C 0.251 175.950 175.800 -0.169 0.000 1.130 659 F CA -1.273 56.672 58.000 -0.092 0.000 0.948 659 F CB 1.439 40.402 39.000 -0.061 0.000 1.154 659 F HN -0.254 nan 8.300 nan 0.000 0.439 660 R N 2.891 123.398 120.500 0.011 0.000 2.295 660 R HA 0.868 5.208 4.340 0.001 0.000 0.324 660 R C -1.351 174.921 176.300 -0.047 0.000 0.968 660 R CA -0.343 55.706 56.100 -0.085 0.000 0.837 660 R CB 1.068 31.305 30.300 -0.105 0.000 1.133 660 R HN 0.848 nan 8.270 nan 0.000 0.450 661 A N 4.237 127.014 122.820 -0.072 0.000 2.604 661 A HA 0.423 4.743 4.320 0.001 0.000 0.295 661 A C -1.107 176.440 177.584 -0.062 0.000 1.067 661 A CA -0.907 51.099 52.037 -0.052 0.000 0.683 661 A CB 1.386 20.362 19.000 -0.041 0.000 1.281 661 A HN 0.765 nan 8.150 nan 0.000 0.407 662 R N 1.528 121.998 120.500 -0.050 0.000 2.351 662 R HA 0.199 4.540 4.340 0.001 0.000 0.318 662 R C 0.398 176.668 176.300 -0.050 0.000 1.055 662 R CA -0.152 55.917 56.100 -0.052 0.000 0.968 662 R CB 0.265 30.538 30.300 -0.045 0.000 0.974 662 R HN 0.693 nan 8.270 nan 0.000 0.439 663 L N 2.392 123.582 121.223 -0.054 0.000 2.217 663 L HA -0.161 4.179 4.340 0.001 0.000 0.211 663 L C 1.825 178.672 176.870 -0.038 0.000 1.107 663 L CA 0.834 55.648 54.840 -0.043 0.000 0.783 663 L CB -0.361 41.680 42.059 -0.030 0.000 0.919 663 L HN 0.667 nan 8.230 nan 0.000 0.442 664 D N 0.106 120.469 120.400 -0.061 0.000 2.263 664 D HA -0.192 4.448 4.640 0.001 0.000 0.208 664 D C 1.869 178.164 176.300 -0.008 0.000 0.971 664 D CA 0.881 54.848 54.000 -0.056 0.000 0.867 664 D CB -0.132 40.572 40.800 -0.159 0.000 0.929 664 D HN 0.187 nan 8.370 nan 0.000 0.492 665 L N 0.041 121.257 121.223 -0.012 0.000 2.478 665 L HA 0.297 4.637 4.340 0.001 0.000 0.223 665 L C 1.612 178.481 176.870 -0.002 0.000 1.140 665 L CA 0.900 55.741 54.840 0.002 0.000 0.842 665 L CB -1.161 40.895 42.059 -0.004 0.000 0.953 665 L HN 0.409 nan 8.230 nan 0.000 0.452 666 G N -0.438 108.355 108.800 -0.012 0.000 2.685 666 G HA2 -0.221 3.739 3.960 0.001 0.000 0.387 666 G HA3 -0.221 3.739 3.960 0.001 0.000 0.387 666 G C -0.179 174.702 174.900 -0.031 0.000 1.324 666 G CA -0.542 44.549 45.100 -0.014 0.000 0.878 666 G HN 0.029 nan 8.290 nan 0.000 0.527 667 I N 2.068 122.618 120.570 -0.033 0.000 2.533 667 I HA 0.196 4.366 4.170 0.001 0.000 0.284 667 I C -1.651 174.431 176.117 -0.059 0.000 1.109 667 I CA -1.231 60.019 61.300 -0.083 0.000 1.412 667 I CB 0.880 38.806 38.000 -0.123 0.000 1.396 667 I HN 0.181 nan 8.210 nan 0.000 0.543 668 P HA 0.018 nan 4.420 nan 0.000 0.268 668 P C 0.993 178.282 177.300 -0.019 0.000 1.204 668 P CA 0.113 63.172 63.100 -0.069 0.000 0.768 668 P CB 0.892 32.526 31.700 -0.111 0.000 0.842 669 G N 2.879 111.701 108.800 0.037 0.000 2.462 669 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 669 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 669 G C 0.931 175.885 174.900 0.090 0.000 1.121 669 G CA 0.547 45.702 45.100 0.091 0.000 0.758 669 G HN 0.604 nan 8.290 nan 0.000 0.559 670 D N 0.790 121.193 120.400 0.005 0.000 2.363 670 D HA -0.045 4.595 4.640 0.001 0.000 0.226 670 D C 1.516 177.747 176.300 -0.116 0.000 1.020 670 D CA 0.323 54.304 54.000 -0.032 0.000 0.892 670 D CB -0.699 40.080 40.800 -0.035 0.000 0.900 670 D HN 0.324 nan 8.370 nan 0.000 0.531 671 V N -1.232 118.561 119.914 -0.201 0.000 2.881 671 V HA 0.352 4.472 4.120 0.001 0.000 0.303 671 V C -2.082 173.989 176.094 -0.039 0.000 1.070 671 V CA -1.332 60.710 62.300 -0.431 0.000 1.074 671 V CB 1.090 32.516 31.823 -0.662 0.000 1.012 671 V HN -0.101 nan 8.190 nan 0.000 0.482 672 P HA 0.388 nan 4.420 nan 0.000 0.323 672 P C -1.038 176.300 177.300 0.062 0.000 1.309 672 P CA -0.559 62.547 63.100 0.010 0.000 0.739 672 P CB 0.902 32.529 31.700 -0.121 0.000 1.454 673 K N -1.221 119.076 120.400 -0.173 0.000 2.156 673 K HA 0.541 4.861 4.320 0.001 0.000 0.254 673 K C -0.794 175.573 176.600 -0.387 0.000 0.950 673 K CA -0.342 55.892 56.287 -0.088 0.000 0.849 673 K CB 1.063 33.545 32.500 -0.029 0.000 1.100 673 K HN 0.409 nan 8.250 nan 0.000 0.434 674 Y N -0.287 120.071 120.300 0.097 0.000 2.609 674 Y HA 0.132 4.682 4.550 0.000 0.000 0.342 674 Y C 0.574 176.535 175.900 0.101 0.000 1.058 674 Y CA -0.795 57.367 58.100 0.103 0.000 1.055 674 Y CB 1.587 40.117 38.460 0.116 0.000 1.292 674 Y HN 0.590 nan 8.280 nan 0.000 0.476 675 D N 0.686 121.244 120.400 0.263 0.000 2.249 675 D HA 0.150 4.790 4.640 0.001 0.000 0.205 675 D C -0.099 176.333 176.300 0.221 0.000 0.962 675 D CA 1.454 55.574 54.000 0.201 0.000 0.860 675 D CB 0.762 41.655 40.800 0.155 0.000 0.955 675 D HN 0.311 nan 8.370 nan 0.000 0.505 676 I N 0.890 121.608 120.570 0.246 0.000 2.607 676 I HA 0.304 4.474 4.170 0.001 0.000 0.290 676 I C -0.917 175.313 176.117 0.188 0.000 1.129 676 I CA -0.590 60.835 61.300 0.208 0.000 1.042 676 I CB 2.869 40.967 38.000 0.163 0.000 1.242 676 I HN -0.346 nan 8.210 nan 0.000 0.421 677 I N 5.526 126.204 120.570 0.180 0.000 2.465 677 I HA 0.370 4.541 4.170 0.001 0.000 0.291 677 I C -1.246 175.000 176.117 0.215 0.000 1.014 677 I CA -0.647 60.727 61.300 0.123 0.000 1.093 677 I CB 2.178 40.226 38.000 0.081 0.000 1.267 677 I HN 0.364 nan 8.210 nan 0.000 0.431 678 F N 7.373 127.340 119.950 0.028 0.000 2.427 678 F HA 0.493 5.021 4.527 0.001 0.000 0.348 678 F C -0.545 175.282 175.800 0.044 0.000 1.125 678 F CA -0.868 57.156 58.000 0.039 0.000 0.989 678 F CB 1.306 40.334 39.000 0.047 0.000 1.165 678 F HN 0.037 nan 8.300 nan 0.000 0.442 679 V N 6.120 125.717 119.914 -0.529 0.000 2.322 679 V HA 0.124 4.244 4.120 0.001 0.000 0.258 679 V C 0.090 175.700 176.094 -0.807 0.000 1.074 679 V CA -0.470 61.558 62.300 -0.455 0.000 0.909 679 V CB 0.220 31.932 31.823 -0.184 0.000 1.090 679 V HN 0.675 nan 8.190 nan 0.000 0.486 680 N N 4.718 123.009 118.700 -0.681 0.000 3.324 680 N HA 0.255 4.995 4.740 0.001 0.000 0.302 680 N C -0.877 174.586 175.510 -0.078 0.000 1.360 680 N CA 0.065 52.830 53.050 -0.474 0.000 1.190 680 N CB 0.496 38.928 38.487 -0.091 0.000 1.462 680 N HN 0.409 nan 8.380 nan 0.000 0.532 681 V N 1.778 121.665 119.914 -0.044 0.000 2.540 681 V HA 0.546 4.667 4.120 0.001 0.000 0.302 681 V C 0.126 176.358 176.094 0.231 0.000 1.035 681 V CA -0.810 61.556 62.300 0.112 0.000 0.873 681 V CB 1.842 33.730 31.823 0.109 0.000 0.992 681 V HN 0.319 nan 8.190 nan 0.000 0.428 682 R N 1.778 122.427 120.500 0.248 0.000 2.873 682 R HA 0.847 5.187 4.340 0.001 0.000 0.264 682 R C -0.902 175.584 176.300 0.310 0.000 1.026 682 R CA -0.727 55.557 56.100 0.307 0.000 1.002 682 R CB 2.186 32.636 30.300 0.249 0.000 1.174 682 R HN 0.672 nan 8.270 nan 0.000 0.488 683 T N 2.318 117.031 114.554 0.265 0.000 2.861 683 T HA 0.359 4.710 4.350 0.001 0.000 0.287 683 T C -2.611 172.040 174.700 -0.082 0.000 1.003 683 T CA -1.547 60.611 62.100 0.098 0.000 0.977 683 T CB 2.038 70.973 68.868 0.111 0.000 0.996 683 T HN 0.265 nan 8.240 nan 0.000 0.448 684 P HA 0.095 nan 4.420 nan 0.000 0.267 684 P C -1.123 176.076 177.300 -0.168 0.000 1.205 684 P CA -0.268 62.799 63.100 -0.055 0.000 0.765 684 P CB 0.159 31.842 31.700 -0.028 0.000 0.828 685 Y N 3.604 123.736 120.300 -0.279 0.000 2.436 685 Y HA 0.086 4.636 4.550 0.001 0.000 0.336 685 Y C 1.156 176.848 175.900 -0.348 0.000 1.049 685 Y CA 0.619 58.460 58.100 -0.431 0.000 1.294 685 Y CB 0.682 38.690 38.460 -0.753 0.000 1.179 685 Y HN 0.353 nan 8.280 nan 0.000 0.520 686 K N 4.069 124.038 120.400 -0.718 0.000 2.273 686 K HA 0.059 4.380 4.320 0.001 0.000 0.206 686 K C -0.208 176.141 176.600 -0.418 0.000 1.072 686 K CA 0.976 56.979 56.287 -0.473 0.000 0.953 686 K CB 0.485 32.690 32.500 -0.493 0.000 1.043 686 K HN 0.847 nan 8.250 nan 0.000 0.477 687 Y N -2.888 117.050 120.300 -0.603 0.000 2.772 687 Y HA 0.410 4.961 4.550 0.000 0.000 0.287 687 Y C -0.041 175.681 175.900 -0.296 0.000 0.985 687 Y CA -0.928 56.976 58.100 -0.327 0.000 1.207 687 Y CB 0.615 38.993 38.460 -0.137 0.000 1.425 687 Y HN -0.088 nan 8.280 nan 0.000 0.587 688 H N 0.161 118.766 119.070 -0.776 0.000 3.094 688 H HA 0.172 4.729 4.556 0.001 0.000 0.335 688 H C -0.206 174.968 175.328 -0.257 0.000 1.254 688 H CA -0.304 55.591 56.048 -0.255 0.000 1.240 688 H CB 1.348 31.161 29.762 0.085 0.000 1.936 688 H HN 0.341 nan 8.280 nan 0.000 0.536 689 H N 2.673 121.733 119.070 -0.016 0.000 2.319 689 H HA -0.222 4.334 4.556 0.001 0.000 0.299 689 H C 1.333 176.755 175.328 0.157 0.000 1.092 689 H CA 2.185 58.292 56.048 0.098 0.000 1.302 689 H CB 0.281 30.039 29.762 -0.007 0.000 1.373 689 H HN 0.544 nan 8.280 nan 0.000 0.497 690 Y N 1.417 122.022 120.300 0.508 0.000 2.128 690 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 690 Y C 2.938 178.869 175.900 0.051 0.000 1.154 690 Y CA 2.097 60.290 58.100 0.154 0.000 1.149 690 Y CB -0.425 38.015 38.460 -0.033 0.000 0.976 690 Y HN 0.322 nan 8.280 nan 0.000 0.505 691 Q N 0.797 120.666 119.800 0.116 0.000 2.077 691 Q HA -0.337 4.004 4.340 0.001 0.000 0.206 691 Q C 2.263 178.113 176.000 -0.250 0.000 0.989 691 Q CA 2.509 58.238 55.803 -0.123 0.000 0.853 691 Q CB -0.558 27.928 28.738 -0.419 0.000 0.907 691 Q HN 0.766 nan 8.270 nan 0.000 0.418 692 Q N -0.699 118.930 119.800 -0.286 0.000 2.123 692 Q HA -0.117 4.223 4.340 0.001 0.000 0.199 692 Q C 2.363 178.245 176.000 -0.196 0.000 0.966 692 Q CA 1.499 57.097 55.803 -0.341 0.000 0.845 692 Q CB -0.232 28.226 28.738 -0.467 0.000 0.907 692 Q HN 0.552 nan 8.270 nan 0.000 0.439 693 C N 0.603 119.876 119.300 -0.045 0.000 2.446 693 C HA -0.071 4.389 4.460 0.001 0.000 0.277 693 C C 2.521 177.515 174.990 0.006 0.000 1.275 693 C CA 1.274 60.357 59.018 0.107 0.000 1.727 693 C CB -0.726 27.096 27.740 0.137 0.000 2.010 693 C HN 0.694 nan 8.230 nan 0.000 0.486 694 E N -0.116 119.961 120.200 -0.205 0.000 2.150 694 E HA -0.186 4.164 4.350 0.001 0.000 0.193 694 E C 1.409 177.961 176.600 -0.080 0.000 0.985 694 E CA 1.255 57.548 56.400 -0.177 0.000 0.814 694 E CB -0.130 29.404 29.700 -0.278 0.000 0.752 694 E HN 0.612 nan 8.360 nan 0.000 0.466 695 D N -0.627 119.720 120.400 -0.088 0.000 2.269 695 D HA -0.134 4.506 4.640 0.001 0.000 0.208 695 D C 1.448 177.709 176.300 -0.065 0.000 0.963 695 D CA 0.861 54.797 54.000 -0.106 0.000 0.864 695 D CB -0.113 40.607 40.800 -0.133 0.000 0.936 695 D HN 0.297 nan 8.370 nan 0.000 0.505 696 H N 0.272 119.312 119.070 -0.050 0.000 2.548 696 H HA 0.260 4.816 4.556 0.001 0.000 0.268 696 H C 1.777 177.128 175.328 0.038 0.000 0.975 696 H CA 0.765 56.848 56.048 0.058 0.000 1.195 696 H CB 0.202 30.134 29.762 0.283 0.000 1.397 696 H HN 0.019 nan 8.280 nan 0.000 0.572 697 A N 0.506 123.327 122.820 0.002 0.000 1.902 697 A HA -0.137 4.183 4.320 0.001 0.000 0.217 697 A C 2.256 179.783 177.584 -0.096 0.000 1.181 697 A CA 1.535 53.558 52.037 -0.023 0.000 0.623 697 A CB -0.745 18.257 19.000 0.005 0.000 0.818 697 A HN 0.460 nan 8.150 nan 0.000 0.443 698 I N -0.046 120.436 120.570 -0.147 0.000 2.335 698 I HA -0.223 3.947 4.170 0.001 0.000 0.251 698 I C 2.064 178.089 176.117 -0.154 0.000 1.129 698 I CA 1.714 62.913 61.300 -0.168 0.000 1.402 698 I CB -0.233 37.511 38.000 -0.427 0.000 1.069 698 I HN 0.295 nan 8.210 nan 0.000 0.424 699 K N -0.212 120.054 120.400 -0.223 0.000 2.103 699 K HA -0.045 4.276 4.320 0.001 0.000 0.204 699 K C 2.079 178.544 176.600 -0.224 0.000 1.052 699 K CA 1.256 57.408 56.287 -0.225 0.000 0.945 699 K CB -0.275 32.030 32.500 -0.325 0.000 0.722 699 K HN 0.327 nan 8.250 nan 0.000 0.443 700 L N 0.781 121.849 121.223 -0.258 0.000 2.079 700 L HA -0.210 4.130 4.340 0.001 0.000 0.210 700 L C 2.697 179.524 176.870 -0.071 0.000 1.081 700 L CA 1.120 55.886 54.840 -0.123 0.000 0.752 700 L CB -0.462 41.562 42.059 -0.058 0.000 0.896 700 L HN 0.220 nan 8.230 nan 0.000 0.433 701 S N -0.709 114.953 115.700 -0.063 0.000 2.377 701 S HA -0.085 4.385 4.470 0.001 0.000 0.223 701 S C 2.004 176.592 174.600 -0.020 0.000 1.030 701 S CA 0.797 58.979 58.200 -0.030 0.000 0.970 701 S CB 0.081 63.277 63.200 -0.006 0.000 0.830 701 S HN 0.215 nan 8.310 nan 0.000 0.473 702 M N 0.505 120.089 119.600 -0.026 0.000 2.349 702 M HA 0.221 4.701 4.480 0.001 0.000 0.266 702 M C 1.658 177.947 176.300 -0.018 0.000 1.076 702 M CA 0.959 56.252 55.300 -0.012 0.000 1.126 702 M CB -0.876 31.720 32.600 -0.008 0.000 1.392 702 M HN 0.364 nan 8.290 nan 0.000 0.440 703 L N -1.963 119.240 121.223 -0.033 0.000 2.541 703 L HA 0.067 4.407 4.340 0.001 0.000 0.187 703 L C 2.261 179.121 176.870 -0.016 0.000 1.098 703 L CA 0.482 55.304 54.840 -0.030 0.000 0.846 703 L CB -0.879 41.154 42.059 -0.044 0.000 1.151 703 L HN 0.057 nan 8.230 nan 0.000 0.492 704 T N 0.098 114.641 114.554 -0.019 0.000 2.737 704 T HA -0.196 4.155 4.350 0.001 0.000 0.265 704 T C 1.807 176.505 174.700 -0.004 0.000 1.038 704 T CA 1.484 63.589 62.100 0.009 0.000 1.144 704 T CB -0.068 68.820 68.868 0.033 0.000 0.866 704 T HN 0.144 nan 8.240 nan 0.000 0.434 705 K N 1.181 121.566 120.400 -0.025 0.000 2.057 705 K HA -0.075 4.245 4.320 0.001 0.000 0.207 705 K C 2.140 178.736 176.600 -0.007 0.000 1.049 705 K CA 1.216 57.484 56.287 -0.033 0.000 0.931 705 K CB -0.009 32.470 32.500 -0.035 0.000 0.714 705 K HN 0.201 nan 8.250 nan 0.000 0.440 706 K N -0.034 120.373 120.400 0.012 0.000 2.283 706 K HA -0.034 4.287 4.320 0.001 0.000 0.202 706 K C 1.961 178.623 176.600 0.104 0.000 1.048 706 K CA 0.759 57.074 56.287 0.047 0.000 0.948 706 K CB 0.007 32.542 32.500 0.057 0.000 0.742 706 K HN 0.185 nan 8.250 nan 0.000 0.458 707 A N 1.039 123.904 122.820 0.074 0.000 2.024 707 A HA -0.188 4.132 4.320 0.001 0.000 0.220 707 A C 2.222 179.837 177.584 0.052 0.000 1.164 707 A CA 1.278 53.375 52.037 0.099 0.000 0.643 707 A CB -0.952 18.086 19.000 0.064 0.000 0.806 707 A HN 0.415 nan 8.150 nan 0.000 0.451 708 C N -0.767 118.515 119.300 -0.030 0.000 2.419 708 C HA -0.036 4.424 4.460 0.001 0.000 0.281 708 C C 2.244 177.037 174.990 -0.328 0.000 1.336 708 C CA 0.831 59.710 59.018 -0.232 0.000 1.770 708 C CB -1.453 26.212 27.740 -0.125 0.000 1.929 708 C HN 0.623 nan 8.230 nan 0.000 0.509 709 L N -0.579 120.545 121.223 -0.165 0.000 2.599 709 L HA 0.023 4.363 4.340 0.001 0.000 0.230 709 L C 1.490 178.094 176.870 -0.443 0.000 1.141 709 L CA 0.891 55.571 54.840 -0.267 0.000 0.877 709 L CB -0.541 41.341 42.059 -0.294 0.000 1.009 709 L HN 0.553 nan 8.230 nan 0.000 0.447 710 H N -0.433 118.593 119.070 -0.073 0.000 2.567 710 H HA 0.381 4.937 4.556 0.000 0.000 0.267 710 H C -0.024 175.331 175.328 0.044 0.000 1.148 710 H CA -0.165 55.892 56.048 0.015 0.000 1.031 710 H CB 0.856 30.670 29.762 0.086 0.000 1.691 710 H HN 0.177 nan 8.280 nan 0.000 0.588 711 L N 1.628 122.829 121.223 -0.037 0.000 2.309 711 L HA 0.244 4.585 4.340 0.001 0.000 0.282 711 L C 0.475 177.368 176.870 0.039 0.000 1.036 711 L CA -0.746 54.077 54.840 -0.028 0.000 0.806 711 L CB 1.179 43.078 42.059 -0.267 0.000 1.220 711 L HN 0.107 nan 8.230 nan 0.000 0.429 712 N N 2.517 121.279 118.700 0.104 0.000 2.399 712 N HA 0.218 4.958 4.740 0.001 0.000 0.250 712 N C -2.362 173.258 175.510 0.183 0.000 1.272 712 N CA -1.276 51.841 53.050 0.112 0.000 0.928 712 N CB 0.143 38.681 38.487 0.085 0.000 1.158 712 N HN 0.269 nan 8.380 nan 0.000 0.463 713 P HA 0.014 nan 4.420 nan 0.000 0.262 713 P C 0.707 178.084 177.300 0.129 0.000 1.182 713 P CA 0.946 64.119 63.100 0.122 0.000 0.761 713 P CB 0.219 31.944 31.700 0.042 0.000 0.795 714 G N 2.212 111.093 108.800 0.135 0.000 2.189 714 G HA2 -0.209 3.752 3.960 0.001 0.000 0.267 714 G HA3 -0.209 3.752 3.960 0.001 0.000 0.267 714 G C 0.731 175.766 174.900 0.225 0.000 0.975 714 G CA -0.057 45.132 45.100 0.149 0.000 0.644 714 G HN 0.876 nan 8.290 nan 0.000 0.537 715 G N -1.092 107.865 108.800 0.261 0.000 2.716 715 G HA2 0.505 4.465 3.960 0.001 0.000 0.251 715 G HA3 0.505 4.465 3.960 0.001 0.000 0.251 715 G C -0.014 175.122 174.900 0.392 0.000 1.224 715 G CA 0.836 46.099 45.100 0.272 0.000 0.891 715 G HN 0.665 nan 8.290 nan 0.000 0.561 716 T N -0.842 113.918 114.554 0.343 0.000 2.824 716 T HA 0.388 4.739 4.350 0.001 0.000 0.282 716 T C -0.763 174.118 174.700 0.303 0.000 0.993 716 T CA -0.303 62.009 62.100 0.353 0.000 0.967 716 T CB 1.349 70.356 68.868 0.232 0.000 0.960 716 T HN 0.656 nan 8.240 nan 0.000 0.441 717 C N 4.534 123.990 119.300 0.259 0.000 2.322 717 C HA 0.842 5.302 4.460 0.001 0.000 0.324 717 C C -0.525 174.600 174.990 0.225 0.000 1.284 717 C CA -0.179 58.979 59.018 0.233 0.000 1.606 717 C CB -0.781 27.101 27.740 0.237 0.000 2.251 717 C HN 0.724 nan 8.230 nan 0.000 0.502 718 V N 5.202 125.263 119.914 0.246 0.000 2.604 718 V HA 0.781 4.901 4.120 0.001 0.000 0.305 718 V C -0.142 176.078 176.094 0.210 0.000 1.043 718 V CA -0.175 62.275 62.300 0.250 0.000 0.888 718 V CB 2.005 34.045 31.823 0.362 0.000 0.995 718 V HN 0.924 nan 8.190 nan 0.000 0.429 719 S N 4.351 120.113 115.700 0.104 0.000 2.572 719 S HA 0.640 5.110 4.470 0.001 0.000 0.274 719 S C -0.673 173.896 174.600 -0.052 0.000 1.150 719 S CA -0.572 57.638 58.200 0.017 0.000 0.944 719 S CB 0.983 64.291 63.200 0.180 0.000 1.071 719 S HN 0.544 nan 8.310 nan 0.000 0.479 720 I N 3.597 124.058 120.570 -0.182 0.000 2.892 720 I HA 0.445 4.615 4.170 0.001 0.000 0.287 720 I C 1.201 177.196 176.117 -0.204 0.000 1.205 720 I CA 0.654 61.795 61.300 -0.265 0.000 1.409 720 I CB 0.582 38.456 38.000 -0.210 0.000 1.367 720 I HN 0.793 nan 8.210 nan 0.000 0.597 721 G N 3.693 112.124 108.800 -0.615 0.000 2.550 721 G HA2 0.497 4.457 3.960 0.001 0.000 0.293 721 G HA3 0.497 4.457 3.960 0.001 0.000 0.293 721 G C -1.410 172.907 174.900 -0.971 0.000 1.402 721 G CA -0.351 44.442 45.100 -0.511 0.000 0.784 721 G HN 0.454 nan 8.290 nan 0.000 0.482 722 Y N 0.142 120.529 120.300 0.145 0.000 2.809 722 Y HA 0.523 5.073 4.550 0.000 0.000 0.251 722 Y C 1.207 177.377 175.900 0.450 0.000 1.136 722 Y CA 0.140 58.359 58.100 0.198 0.000 1.185 722 Y CB 0.976 39.491 38.460 0.090 0.000 1.260 722 Y HN 1.587 nan 8.280 nan 0.000 0.576 723 G N 1.174 110.279 108.800 0.509 0.000 2.482 723 G HA2 -0.223 3.737 3.960 0.001 0.000 0.214 723 G HA3 -0.223 3.737 3.960 0.001 0.000 0.214 723 G C -0.952 174.351 174.900 0.672 0.000 1.271 723 G CA -0.254 45.163 45.100 0.529 0.000 0.944 723 G HN 0.452 nan 8.290 nan 0.000 0.568 724 Y N -2.699 118.029 120.300 0.713 0.000 2.558 724 Y HA 0.771 5.321 4.550 0.001 0.000 0.316 724 Y C 1.327 177.326 175.900 0.166 0.000 0.967 724 Y CA 0.267 58.584 58.100 0.361 0.000 1.126 724 Y CB -0.202 38.403 38.460 0.242 0.000 1.155 724 Y HN 1.220 nan 8.280 nan 0.000 0.628 725 A N 0.497 123.369 122.820 0.087 0.000 1.908 725 A HA -0.159 4.161 4.320 0.001 0.000 0.218 725 A C 1.120 178.747 177.584 0.071 0.000 1.181 725 A CA 1.868 53.865 52.037 -0.066 0.000 0.627 725 A CB -0.567 18.358 19.000 -0.124 0.000 0.818 725 A HN 0.744 nan 8.150 nan 0.000 0.445 726 D N -1.450 118.933 120.400 -0.029 0.000 2.340 726 D HA 0.219 4.859 4.640 0.001 0.000 0.251 726 D C 0.982 177.350 176.300 0.113 0.000 1.080 726 D CA -0.177 53.844 54.000 0.036 0.000 0.971 726 D CB 0.656 41.368 40.800 -0.147 0.000 1.137 726 D HN 0.436 nan 8.370 nan 0.000 0.475 727 R N 0.262 120.834 120.500 0.121 0.000 2.115 727 R HA -0.044 4.296 4.340 0.001 0.000 0.230 727 R C 1.910 178.250 176.300 0.067 0.000 1.111 727 R CA 1.101 57.260 56.100 0.099 0.000 0.976 727 R CB -0.583 29.775 30.300 0.098 0.000 0.870 727 R HN 0.412 nan 8.270 nan 0.000 0.445 728 A N 1.454 124.308 122.820 0.056 0.000 1.873 728 A HA -0.092 4.229 4.320 0.001 0.000 0.215 728 A C 2.289 179.890 177.584 0.028 0.000 1.186 728 A CA 1.687 53.746 52.037 0.037 0.000 0.616 728 A CB -0.615 18.401 19.000 0.027 0.000 0.823 728 A HN 0.398 nan 8.150 nan 0.000 0.442 729 S N -0.599 115.135 115.700 0.057 0.000 2.359 729 S HA -0.210 4.260 4.470 0.001 0.000 0.224 729 S C 1.972 176.586 174.600 0.023 0.000 1.035 729 S CA 1.522 59.772 58.200 0.084 0.000 1.018 729 S CB -0.354 62.969 63.200 0.204 0.000 0.876 729 S HN 0.748 nan 8.310 nan 0.000 0.448 730 E N 0.929 121.159 120.200 0.051 0.000 2.085 730 E HA -0.187 4.164 4.350 0.001 0.000 0.194 730 E C 2.156 178.638 176.600 -0.196 0.000 0.994 730 E CA 1.423 57.725 56.400 -0.163 0.000 0.801 730 E CB -0.258 29.456 29.700 0.023 0.000 0.743 730 E HN 0.411 nan 8.360 nan 0.000 0.453 731 S N -0.168 115.486 115.700 -0.076 0.000 2.356 731 S HA -0.141 4.329 4.470 0.001 0.000 0.223 731 S C 1.989 176.541 174.600 -0.081 0.000 1.032 731 S CA 1.343 59.507 58.200 -0.060 0.000 1.005 731 S CB -0.323 62.871 63.200 -0.010 0.000 0.867 731 S HN 0.363 nan 8.310 nan 0.000 0.449 732 I N 1.579 122.104 120.570 -0.076 0.000 2.179 732 I HA -0.163 4.008 4.170 0.001 0.000 0.242 732 I C 2.186 178.217 176.117 -0.143 0.000 1.088 732 I CA 0.933 62.181 61.300 -0.086 0.000 1.357 732 I CB -0.395 37.567 38.000 -0.062 0.000 1.051 732 I HN 0.322 nan 8.210 nan 0.000 0.409 733 I N 1.129 121.579 120.570 -0.201 0.000 2.208 733 I HA -0.214 3.957 4.170 0.001 0.000 0.245 733 I C 2.696 178.700 176.117 -0.188 0.000 1.097 733 I CA 1.904 63.057 61.300 -0.246 0.000 1.363 733 I CB -2.014 35.739 38.000 -0.411 0.000 1.051 733 I HN 0.274 nan 8.210 nan 0.000 0.413 734 G N 0.547 109.226 108.800 -0.202 0.000 2.418 734 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 734 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 734 G C 1.884 176.740 174.900 -0.073 0.000 1.158 734 G CA 0.963 45.994 45.100 -0.115 0.000 0.771 734 G HN 0.488 nan 8.290 nan 0.000 0.545 735 A N 0.858 123.628 122.820 -0.084 0.000 1.908 735 A HA 0.004 4.324 4.320 0.001 0.000 0.218 735 A C 2.410 179.946 177.584 -0.080 0.000 1.181 735 A CA 1.425 53.423 52.037 -0.064 0.000 0.627 735 A CB -0.357 18.609 19.000 -0.057 0.000 0.818 735 A HN 0.394 nan 8.150 nan 0.000 0.445 736 I N -0.381 120.092 120.570 -0.160 0.000 2.202 736 I HA -0.234 3.936 4.170 0.001 0.000 0.242 736 I C 2.982 178.955 176.117 -0.240 0.000 1.091 736 I CA 1.025 62.158 61.300 -0.278 0.000 1.368 736 I CB -0.523 37.081 38.000 -0.661 0.000 1.058 736 I HN 0.341 nan 8.210 nan 0.000 0.410 737 A N 1.954 124.659 122.820 -0.192 0.000 1.940 737 A HA -0.227 4.093 4.320 0.001 0.000 0.219 737 A C 2.277 179.965 177.584 0.174 0.000 1.176 737 A CA 1.896 54.003 52.037 0.117 0.000 0.631 737 A CB -0.771 18.370 19.000 0.235 0.000 0.814 737 A HN 0.585 nan 8.150 nan 0.000 0.446 738 R N -0.911 119.628 120.500 0.066 0.000 2.328 738 R HA 0.068 4.408 4.340 0.001 0.000 0.200 738 R C 0.785 177.085 176.300 0.001 0.000 0.983 738 R CA 0.778 56.893 56.100 0.025 0.000 1.062 738 R CB -0.045 30.235 30.300 -0.033 0.000 0.956 738 R HN 0.409 nan 8.270 nan 0.000 0.479 739 Q N 0.008 119.841 119.800 0.054 0.000 2.319 739 Q HA 0.219 4.560 4.340 0.001 0.000 0.209 739 Q C -0.581 175.244 176.000 -0.292 0.000 0.884 739 Q CA 0.356 56.083 55.803 -0.127 0.000 0.938 739 Q CB 0.543 29.205 28.738 -0.126 0.000 1.098 739 Q HN 0.257 nan 8.270 nan 0.000 0.517 740 F N 0.794 120.757 119.950 0.021 0.000 2.522 740 F HA 0.217 4.744 4.527 0.000 0.000 0.324 740 F C 1.470 177.245 175.800 -0.042 0.000 1.077 740 F CA -0.971 57.067 58.000 0.064 0.000 0.944 740 F CB 1.284 40.415 39.000 0.219 0.000 1.175 740 F HN -0.182 nan 8.300 nan 0.000 0.468 741 K N 0.459 120.858 120.400 -0.002 0.000 2.152 741 K HA -0.058 4.262 4.320 0.001 0.000 0.206 741 K C -0.522 175.791 176.600 -0.478 0.000 1.048 741 K CA 1.508 57.576 56.287 -0.366 0.000 0.933 741 K CB -0.143 31.977 32.500 -0.634 0.000 0.721 741 K HN 0.317 nan 8.250 nan 0.000 0.447 742 F N 0.511 120.610 119.950 0.249 0.000 2.565 742 F HA 0.396 4.924 4.527 0.001 0.000 0.313 742 F C -0.730 175.198 175.800 0.215 0.000 1.091 742 F CA -1.107 57.006 58.000 0.188 0.000 0.915 742 F CB 2.552 41.632 39.000 0.133 0.000 1.208 742 F HN -0.225 nan 8.300 nan 0.000 0.453 743 S N 2.972 118.891 115.700 0.364 0.000 2.647 743 S HA 0.685 5.155 4.470 0.001 0.000 0.300 743 S C -0.813 173.863 174.600 0.126 0.000 1.129 743 S CA -0.886 57.458 58.200 0.240 0.000 1.029 743 S CB 1.670 65.072 63.200 0.335 0.000 1.007 743 S HN 0.380 nan 8.310 nan 0.000 0.484 744 R N 1.428 121.923 120.500 -0.008 0.000 2.803 744 R HA 0.675 5.016 4.340 0.001 0.000 0.276 744 R C -1.230 175.019 176.300 -0.086 0.000 0.978 744 R CA -0.765 55.319 56.100 -0.025 0.000 0.939 744 R CB 1.918 32.201 30.300 -0.029 0.000 1.179 744 R HN 0.451 nan 8.270 nan 0.000 0.472 745 V N 1.837 121.699 119.914 -0.086 0.000 2.417 745 V HA 0.413 4.534 4.120 0.001 0.000 0.291 745 V C -0.218 175.753 176.094 -0.205 0.000 1.024 745 V CA -0.583 61.595 62.300 -0.204 0.000 0.861 745 V CB 1.637 33.317 31.823 -0.237 0.000 0.985 745 V HN 0.759 nan 8.190 nan 0.000 0.436 746 C N 4.012 123.161 119.300 -0.251 0.000 2.614 746 C HA 0.640 5.100 4.460 0.001 0.000 0.320 746 C C 0.115 174.938 174.990 -0.278 0.000 1.200 746 C CA -1.094 57.810 59.018 -0.189 0.000 1.700 746 C CB 1.732 29.436 27.740 -0.059 0.000 2.275 746 C HN 0.919 nan 8.230 nan 0.000 0.492 747 K N 2.801 123.081 120.400 -0.199 0.000 2.752 747 K HA 0.284 4.605 4.320 0.001 0.000 0.199 747 K C -2.331 174.212 176.600 -0.094 0.000 1.069 747 K CA -0.684 55.493 56.287 -0.184 0.000 1.033 747 K CB 0.823 33.211 32.500 -0.187 0.000 1.229 747 K HN 0.605 nan 8.250 nan 0.000 0.572 748 P HA -0.058 nan 4.420 nan 0.000 0.269 748 P C -0.044 177.260 177.300 0.007 0.000 1.217 748 P CA -0.046 63.075 63.100 0.036 0.000 0.783 748 P CB 0.930 32.702 31.700 0.120 0.000 0.898 749 K N 0.488 120.891 120.400 0.005 0.000 2.574 749 K HA -0.062 4.258 4.320 0.001 0.000 0.193 749 K C 1.787 178.351 176.600 -0.059 0.000 1.035 749 K CA 0.711 56.980 56.287 -0.030 0.000 0.982 749 K CB -0.123 32.364 32.500 -0.022 0.000 0.795 749 K HN 0.359 nan 8.250 nan 0.000 0.491 750 S N -0.775 114.883 115.700 -0.069 0.000 2.486 750 S HA 0.032 4.502 4.470 0.001 0.000 0.220 750 S C 0.577 175.043 174.600 -0.223 0.000 1.011 750 S CA -0.068 58.033 58.200 -0.167 0.000 0.921 750 S CB 0.127 63.180 63.200 -0.246 0.000 0.785 750 S HN 0.244 nan 8.310 nan 0.000 0.517 751 S N 1.547 117.177 115.700 -0.116 0.000 2.423 751 S HA 0.331 4.801 4.470 0.001 0.000 0.302 751 S C 0.810 175.322 174.600 -0.146 0.000 1.143 751 S CA -0.425 57.729 58.200 -0.077 0.000 1.080 751 S CB -0.114 63.122 63.200 0.061 0.000 1.081 751 S HN 0.472 nan 8.310 nan 0.000 0.522 752 L N 3.314 124.416 121.223 -0.202 0.000 2.200 752 L HA 0.292 4.632 4.340 0.001 0.000 0.200 752 L C 1.414 177.941 176.870 -0.573 0.000 1.072 752 L CA 0.235 54.863 54.840 -0.353 0.000 0.787 752 L CB -0.323 41.590 42.059 -0.244 0.000 0.957 752 L HN 0.573 nan 8.230 nan 0.000 0.459 753 E N 0.998 120.996 120.200 -0.336 0.000 2.529 753 E HA -0.139 4.211 4.350 0.001 0.000 0.259 753 E C 0.514 176.967 176.600 -0.245 0.000 0.966 753 E CA -0.114 56.108 56.400 -0.296 0.000 0.937 753 E CB 0.877 30.541 29.700 -0.060 0.000 0.923 753 E HN 0.167 nan 8.360 nan 0.000 0.468 754 E N 1.617 121.632 120.200 -0.308 0.000 2.153 754 E HA -0.155 4.195 4.350 0.001 0.000 0.194 754 E C 1.696 178.306 176.600 0.017 0.000 0.988 754 E CA 1.874 58.187 56.400 -0.145 0.000 0.811 754 E CB 0.030 29.649 29.700 -0.135 0.000 0.746 754 E HN 0.708 nan 8.360 nan 0.000 0.466 755 T N -2.144 112.393 114.554 -0.028 0.000 3.081 755 T HA 0.056 4.406 4.350 0.001 0.000 0.250 755 T C 0.715 175.559 174.700 0.240 0.000 1.100 755 T CA -0.179 61.857 62.100 -0.107 0.000 1.038 755 T CB 0.056 68.732 68.868 -0.321 0.000 0.962 755 T HN 0.038 nan 8.240 nan 0.000 0.516 756 E N 1.555 121.857 120.200 0.169 0.000 2.283 756 E HA 0.450 4.801 4.350 0.001 0.000 0.278 756 E C -0.535 175.985 176.600 -0.134 0.000 1.027 756 E CA -0.776 55.619 56.400 -0.008 0.000 0.843 756 E CB 1.343 31.062 29.700 0.032 0.000 1.062 756 E HN 0.333 nan 8.360 nan 0.000 0.401 757 V N 1.499 121.202 119.914 -0.351 0.000 3.159 757 V HA 0.556 4.676 4.120 0.001 0.000 0.308 757 V C -1.013 174.718 176.094 -0.605 0.000 1.190 757 V CA -1.121 60.898 62.300 -0.468 0.000 1.037 757 V CB 1.583 33.041 31.823 -0.607 0.000 1.060 757 V HN 0.628 nan 8.190 nan 0.000 0.437 758 L N 1.973 122.823 121.223 -0.621 0.000 2.295 758 L HA 0.576 4.916 4.340 0.001 0.000 0.285 758 L C -0.999 175.520 176.870 -0.585 0.000 1.035 758 L CA -0.232 54.243 54.840 -0.609 0.000 0.806 758 L CB 1.468 43.097 42.059 -0.717 0.000 1.214 758 L HN 0.584 nan 8.230 nan 0.000 0.426 759 F N 2.603 122.373 119.950 -0.301 0.000 2.420 759 F HA 0.362 4.889 4.527 0.001 0.000 0.352 759 F C 0.244 175.715 175.800 -0.548 0.000 1.108 759 F CA -0.477 57.264 58.000 -0.433 0.000 1.162 759 F CB 1.409 40.189 39.000 -0.367 0.000 1.118 759 F HN 0.010 nan 8.300 nan 0.000 0.510 760 V N 5.126 124.766 119.914 -0.457 0.000 2.407 760 V HA 0.380 4.501 4.120 0.001 0.000 0.291 760 V C -0.812 174.956 176.094 -0.543 0.000 1.018 760 V CA -0.868 61.220 62.300 -0.353 0.000 0.842 760 V CB 1.006 32.788 31.823 -0.068 0.000 0.996 760 V HN 0.405 nan 8.190 nan 0.000 0.426 761 F N 5.273 125.106 119.950 -0.195 0.000 2.402 761 F HA 0.666 5.194 4.527 0.001 0.000 0.355 761 F C 0.080 175.701 175.800 -0.298 0.000 1.123 761 F CA -0.727 56.940 58.000 -0.555 0.000 1.021 761 F CB 1.332 39.389 39.000 -1.572 0.000 1.160 761 F HN 0.233 nan 8.300 nan 0.000 0.451 762 I N 2.078 122.820 120.570 0.288 0.000 2.474 762 I HA 0.635 4.805 4.170 0.001 0.000 0.294 762 I C 0.363 176.862 176.117 0.635 0.000 1.005 762 I CA -1.011 60.571 61.300 0.470 0.000 1.113 762 I CB 1.956 40.201 38.000 0.409 0.000 1.289 762 I HN 0.755 nan 8.210 nan 0.000 0.436 763 G N 4.227 113.358 108.800 0.552 0.000 2.643 763 G HA2 -0.295 3.666 3.960 0.001 0.000 0.280 763 G HA3 -0.295 3.666 3.960 0.001 0.000 0.280 763 G C -0.594 174.436 174.900 0.215 0.000 1.120 763 G CA -0.631 44.664 45.100 0.326 0.000 1.165 763 G HN 0.657 nan 8.290 nan 0.000 0.540 764 Y N 2.005 122.295 120.300 -0.016 0.000 2.730 764 Y HA 0.388 4.938 4.550 0.000 0.000 0.354 764 Y C 1.074 176.802 175.900 -0.286 0.000 1.139 764 Y CA 0.044 57.842 58.100 -0.504 0.000 1.516 764 Y CB 0.615 38.831 38.460 -0.407 0.000 1.204 764 Y HN 0.458 nan 8.280 nan 0.000 0.520 765 D N 2.741 122.779 120.400 -0.603 0.000 2.510 765 D HA 0.052 4.692 4.640 0.001 0.000 0.234 765 D C 0.209 176.215 176.300 -0.489 0.000 1.178 765 D CA -0.228 53.495 54.000 -0.461 0.000 0.816 765 D CB -0.189 40.465 40.800 -0.243 0.000 1.143 765 D HN 0.531 nan 8.370 nan 0.000 0.526 766 R N 0.561 120.713 120.500 -0.580 0.000 3.301 766 R HA -0.186 4.154 4.340 0.001 0.000 0.249 766 R C -0.709 175.436 176.300 -0.258 0.000 0.964 766 R CA 0.792 56.646 56.100 -0.410 0.000 0.653 766 R CB -1.629 28.401 30.300 -0.449 0.000 1.043 766 R HN 0.353 nan 8.270 nan 0.000 0.454 767 K N 0.454 120.726 120.400 -0.214 0.000 2.182 767 K HA 0.532 4.853 4.320 0.001 0.000 0.262 767 K C 0.055 176.578 176.600 -0.129 0.000 0.957 767 K CA -0.371 55.825 56.287 -0.152 0.000 0.842 767 K CB 1.806 34.224 32.500 -0.136 0.000 1.099 767 K HN 0.237 nan 8.250 nan 0.000 0.438 768 A N 4.056 126.812 122.820 -0.107 0.000 2.444 768 A HA 0.179 4.499 4.320 0.001 0.000 0.273 768 A C -0.003 177.526 177.584 -0.092 0.000 1.136 768 A CA -0.101 51.876 52.037 -0.100 0.000 0.799 768 A CB -0.134 18.817 19.000 -0.081 0.000 1.081 768 A HN 0.892 nan 8.150 nan 0.000 0.509 769 R N 1.207 121.643 120.500 -0.107 0.000 2.922 769 R HA 0.727 5.068 4.340 0.001 0.000 0.256 769 R C -0.690 175.538 176.300 -0.119 0.000 1.138 769 R CA -0.783 55.265 56.100 -0.086 0.000 0.995 769 R CB 0.456 30.715 30.300 -0.069 0.000 1.226 769 R HN 0.330 nan 8.270 nan 0.000 0.481 770 T N 1.285 115.808 114.554 -0.052 0.000 2.918 770 T HA 0.103 4.454 4.350 0.001 0.000 0.302 770 T C -0.492 174.209 174.700 0.002 0.000 1.045 770 T CA -0.134 61.962 62.100 -0.006 0.000 1.114 770 T CB 0.077 69.002 68.868 0.095 0.000 0.965 770 T HN 0.395 nan 8.240 nan 0.000 0.540 771 H N 2.840 121.950 119.070 0.067 0.000 3.082 771 H HA 0.142 4.699 4.556 0.000 0.000 0.275 771 H C 0.999 176.396 175.328 0.115 0.000 1.032 771 H CA -0.356 55.741 56.048 0.082 0.000 1.477 771 H CB -0.191 29.619 29.762 0.081 0.000 1.520 771 H HN 0.406 nan 8.280 nan 0.000 0.521 772 N N 5.555 124.379 118.700 0.207 0.000 3.105 772 N HA 0.061 4.801 4.740 0.001 0.000 0.256 772 N C -2.167 173.467 175.510 0.207 0.000 1.174 772 N CA -1.466 51.709 53.050 0.208 0.000 1.030 772 N CB 1.257 39.855 38.487 0.184 0.000 1.305 772 N HN 0.440 nan 8.380 nan 0.000 0.509 773 P HA 0.046 nan 4.420 nan 0.000 0.218 773 P C 0.742 178.083 177.300 0.069 0.000 1.140 773 P CA 0.440 63.600 63.100 0.100 0.000 0.883 773 P CB 0.141 31.833 31.700 -0.014 0.000 0.828 774 Y N 1.298 121.692 120.300 0.155 0.000 2.439 774 Y HA 0.018 4.568 4.550 0.001 0.000 0.292 774 Y C 2.546 178.529 175.900 0.138 0.000 1.130 774 Y CA 0.890 59.077 58.100 0.146 0.000 1.254 774 Y CB -0.651 37.875 38.460 0.111 0.000 1.000 774 Y HN -0.098 nan 8.280 nan 0.000 0.554 775 K N 0.298 120.864 120.400 0.276 0.000 1.985 775 K HA -0.162 4.158 4.320 0.001 0.000 0.210 775 K C 1.899 178.599 176.600 0.166 0.000 1.047 775 K CA 1.623 58.027 56.287 0.195 0.000 0.932 775 K CB -0.537 32.065 32.500 0.170 0.000 0.716 775 K HN 0.305 nan 8.250 nan 0.000 0.439 776 L N 0.905 122.246 121.223 0.198 0.000 2.131 776 L HA -0.170 4.170 4.340 0.001 0.000 0.210 776 L C 2.434 179.399 176.870 0.159 0.000 1.092 776 L CA 0.943 55.905 54.840 0.203 0.000 0.759 776 L CB -0.448 41.811 42.059 0.332 0.000 0.903 776 L HN 0.138 nan 8.230 nan 0.000 0.435 777 S N -0.505 115.322 115.700 0.211 0.000 2.368 777 S HA -0.142 4.329 4.470 0.001 0.000 0.224 777 S C 2.235 176.902 174.600 0.113 0.000 1.029 777 S CA 1.445 59.746 58.200 0.167 0.000 0.988 777 S CB -0.070 63.261 63.200 0.218 0.000 0.838 777 S HN 0.363 nan 8.310 nan 0.000 0.462 778 S N 1.377 117.156 115.700 0.132 0.000 2.356 778 S HA -0.099 4.371 4.470 0.001 0.000 0.223 778 S C 2.145 176.760 174.600 0.026 0.000 1.032 778 S CA 1.566 59.827 58.200 0.100 0.000 1.005 778 S CB -0.721 62.547 63.200 0.114 0.000 0.867 778 S HN 0.575 nan 8.310 nan 0.000 0.449 779 T N 2.960 117.511 114.554 -0.004 0.000 2.746 779 T HA 0.033 4.383 4.350 0.001 0.000 0.267 779 T C 1.787 176.372 174.700 -0.192 0.000 1.039 779 T CA 0.967 63.021 62.100 -0.077 0.000 1.142 779 T CB -0.458 68.368 68.868 -0.070 0.000 0.866 779 T HN 0.218 nan 8.240 nan 0.000 0.444 780 L N 0.657 121.728 121.223 -0.254 0.000 1.994 780 L HA -0.136 4.204 4.340 0.001 0.000 0.208 780 L C 2.986 179.670 176.870 -0.310 0.000 1.071 780 L CA 1.303 55.843 54.840 -0.501 0.000 0.745 780 L CB -1.207 40.398 42.059 -0.756 0.000 0.892 780 L HN 0.256 nan 8.230 nan 0.000 0.431 781 T N -0.221 114.304 114.554 -0.049 0.000 2.635 781 T HA -0.193 4.157 4.350 0.001 0.000 0.267 781 T C 1.721 176.443 174.700 0.036 0.000 1.040 781 T CA 1.753 63.909 62.100 0.093 0.000 1.156 781 T CB -0.334 68.612 68.868 0.130 0.000 0.863 781 T HN 0.315 nan 8.240 nan 0.000 0.430 782 N N 1.109 119.798 118.700 -0.018 0.000 2.069 782 N HA -0.022 4.719 4.740 0.001 0.000 0.191 782 N C 1.967 177.438 175.510 -0.067 0.000 1.031 782 N CA 1.053 54.087 53.050 -0.026 0.000 0.852 782 N CB -0.562 37.907 38.487 -0.030 0.000 1.018 782 N HN 0.396 nan 8.380 nan 0.000 0.423 783 I N 0.313 120.773 120.570 -0.183 0.000 2.118 783 I HA -0.313 3.857 4.170 0.001 0.000 0.241 783 I C 1.805 177.840 176.117 -0.136 0.000 1.070 783 I CA 1.412 62.556 61.300 -0.261 0.000 1.327 783 I CB -0.456 37.232 38.000 -0.520 0.000 1.034 783 I HN 0.087 nan 8.210 nan 0.000 0.405 784 Y N 0.862 121.164 120.300 0.003 0.000 2.439 784 Y HA -0.135 4.415 4.550 0.001 0.000 0.292 784 Y C 2.793 178.727 175.900 0.056 0.000 1.130 784 Y CA 1.295 59.428 58.100 0.055 0.000 1.254 784 Y CB -1.218 37.325 38.460 0.138 0.000 1.000 784 Y HN 0.329 nan 8.280 nan 0.000 0.554 785 T N -3.717 110.944 114.554 0.179 0.000 3.086 785 T HA 0.365 4.716 4.350 0.001 0.000 0.250 785 T C 1.309 176.056 174.700 0.079 0.000 1.074 785 T CA 0.237 62.409 62.100 0.120 0.000 0.988 785 T CB -0.349 68.577 68.868 0.097 0.000 0.988 785 T HN 0.397 nan 8.240 nan 0.000 0.530 786 G N 0.837 109.673 108.800 0.060 0.000 2.415 786 G HA2 -0.058 3.903 3.960 0.001 0.000 0.283 786 G HA3 -0.058 3.903 3.960 0.001 0.000 0.283 786 G C -0.163 174.747 174.900 0.017 0.000 1.014 786 G CA 0.078 45.195 45.100 0.027 0.000 1.323 786 G HN 0.755 nan 8.290 nan 0.000 0.502 787 S N 0.000 115.701 115.700 0.002 0.000 2.498 787 S HA 0.000 4.470 4.470 0.001 0.000 0.327 787 S CA 0.000 58.202 58.200 0.003 0.000 1.107 787 S CB 0.000 63.209 63.200 0.015 0.000 0.593 787 S HN 0.000 nan 8.310 nan 0.000 0.517