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 2ixe_1_D DATA FIRST_RESID 467 DATA SEQUENCE LSGSLAPLNM KGLVKFQDVS FAYPNHPNVQ VLQGLTFTLY PGKVTALVGP DATA SEQUENCE NGSGKSTVAA LLQNLYQPTG GKVLLDGEPL VQYDHHYLHT QVAAVGXXPL DATA SEQUENCE LFGRSFRENI AYGLTRTPTM EEITAVAMES GAHDFISGFP QGYDTEVXXX DATA SEQUENCE XXQLSGGQRQ AVALARALIR KPRLLILDNA TSALDAGNQL RVQRLLYESP DATA SEQUENCE EWASRTVLLI TQQLSLAERA HHILFLKEGS VCEQGTHLQL MERGGCYRSM DATA SEQUENCE VEALA 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 467 L HA 0.000 nan 4.340 nan 0.000 0.249 467 L C 0.000 176.821 176.870 -0.082 0.000 1.165 467 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 467 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 468 S N 0.935 116.596 115.700 -0.065 0.000 2.546 468 S HA 0.481 4.949 4.470 -0.004 0.000 0.290 468 S C 1.441 175.977 174.600 -0.107 0.000 1.290 468 S CA 0.780 58.937 58.200 -0.073 0.000 1.069 468 S CB 0.413 63.587 63.200 -0.044 0.000 0.846 468 S HN 2.486 nan 8.310 nan 0.000 0.495 469 G N 2.089 110.807 108.800 -0.136 0.000 2.179 469 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.257 469 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.257 469 G C 0.653 175.481 174.900 -0.121 0.000 1.010 469 G CA 0.509 45.511 45.100 -0.163 0.000 0.736 469 G HN 1.699 nan 8.290 nan 0.000 0.513 470 S N -1.916 113.703 115.700 -0.136 0.000 2.517 470 S HA 0.550 5.018 4.470 -0.004 0.000 0.214 470 S C 0.613 175.112 174.600 -0.168 0.000 0.991 470 S CA 0.027 58.148 58.200 -0.132 0.000 0.906 470 S CB 0.657 63.782 63.200 -0.124 0.000 0.789 470 S HN 0.288 nan 8.310 nan 0.000 0.513 471 L N 2.090 123.169 121.223 -0.240 0.000 2.309 471 L HA 0.779 5.117 4.340 -0.004 0.000 0.282 471 L C 0.042 176.731 176.870 -0.302 0.000 1.036 471 L CA -0.718 53.928 54.840 -0.324 0.000 0.806 471 L CB 1.190 42.858 42.059 -0.652 0.000 1.220 471 L HN 0.270 nan 8.230 nan 0.000 0.429 472 A N 4.272 126.829 122.820 -0.437 0.000 3.464 472 A HA 0.540 4.858 4.320 -0.004 0.000 0.243 472 A C -2.519 174.667 177.584 -0.662 0.000 1.100 472 A CA -0.700 50.775 52.037 -0.936 0.000 0.957 472 A CB -0.335 18.420 19.000 -0.408 0.000 1.340 472 A HN 0.476 nan 8.150 nan 0.000 0.645 473 P HA 0.215 nan 4.420 nan 0.000 0.272 473 P C 0.634 177.940 177.300 0.010 0.000 1.223 473 P CA -0.362 62.660 63.100 -0.130 0.000 0.784 473 P CB 0.940 32.637 31.700 -0.004 0.000 0.923 474 L N 1.121 122.364 121.223 0.033 0.000 2.083 474 L HA -0.058 4.280 4.340 -0.004 0.000 0.209 474 L C 1.171 178.096 176.870 0.091 0.000 1.083 474 L CA 1.641 56.523 54.840 0.070 0.000 0.752 474 L CB -1.567 40.514 42.059 0.037 0.000 0.899 474 L HN 0.522 nan 8.230 nan 0.000 0.433 475 N N -0.274 118.473 118.700 0.078 0.000 2.424 475 N HA 0.378 5.116 4.740 -0.004 0.000 0.271 475 N C -0.827 174.746 175.510 0.106 0.000 0.985 475 N CA -0.251 52.843 53.050 0.073 0.000 0.921 475 N CB 0.821 39.336 38.487 0.046 0.000 1.149 475 N HN -0.097 nan 8.380 nan 0.000 0.492 476 M N 3.772 123.429 119.600 0.096 0.000 2.085 476 M HA 0.406 4.884 4.480 -0.004 0.000 0.309 476 M C 0.486 176.810 176.300 0.040 0.000 0.947 476 M CA -0.408 54.946 55.300 0.091 0.000 0.918 476 M CB 1.110 33.763 32.600 0.089 0.000 1.504 476 M HN 0.539 nan 8.290 nan 0.000 0.420 477 K N 3.246 123.672 120.400 0.043 0.000 2.155 477 K HA 0.381 4.698 4.320 -0.004 0.000 0.203 477 K C 1.284 177.897 176.600 0.022 0.000 1.052 477 K CA 1.171 57.476 56.287 0.031 0.000 0.948 477 K CB -1.332 31.194 32.500 0.042 0.000 0.728 477 K HN 1.872 nan 8.250 nan 0.000 0.448 478 G N -0.376 108.433 108.800 0.015 0.000 2.160 478 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.244 478 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.244 478 G C 0.024 174.932 174.900 0.014 0.000 1.022 478 G CA 0.126 45.228 45.100 0.003 0.000 0.741 478 G HN 0.810 nan 8.290 nan 0.000 0.508 479 L N 1.187 122.419 121.223 0.014 0.000 2.315 479 L HA 0.649 4.987 4.340 -0.004 0.000 0.283 479 L C 0.238 177.095 176.870 -0.022 0.000 1.089 479 L CA -0.535 54.295 54.840 -0.017 0.000 0.833 479 L CB 1.385 43.439 42.059 -0.008 0.000 1.170 479 L HN 0.069 nan 8.230 nan 0.000 0.442 480 V N 6.019 125.913 119.914 -0.032 0.000 2.417 480 V HA 0.501 4.619 4.120 -0.004 0.000 0.291 480 V C -0.139 175.953 176.094 -0.004 0.000 1.024 480 V CA -0.770 61.546 62.300 0.027 0.000 0.861 480 V CB 1.553 33.441 31.823 0.107 0.000 0.985 480 V HN 0.675 nan 8.190 nan 0.000 0.436 481 K N 4.496 124.896 120.400 0.000 0.000 2.507 481 K HA 0.539 4.857 4.320 -0.004 0.000 0.252 481 K C -1.516 175.056 176.600 -0.047 0.000 0.943 481 K CA -0.542 55.710 56.287 -0.059 0.000 0.808 481 K CB 1.991 34.450 32.500 -0.068 0.000 1.142 481 K HN 0.387 nan 8.250 nan 0.000 0.426 482 F N 2.329 121.916 119.950 -0.605 0.000 2.420 482 F HA 0.220 4.745 4.527 -0.003 0.000 0.352 482 F C 0.419 176.011 175.800 -0.347 0.000 1.108 482 F CA -0.252 57.404 58.000 -0.573 0.000 1.162 482 F CB 1.260 39.648 39.000 -1.020 0.000 1.118 482 F HN 0.269 nan 8.300 nan 0.000 0.510 483 Q N 2.428 122.166 119.800 -0.103 0.000 2.347 483 Q HA 0.199 4.537 4.340 -0.004 0.000 0.265 483 Q C -0.779 175.200 176.000 -0.035 0.000 1.024 483 Q CA -0.690 55.081 55.803 -0.054 0.000 0.731 483 Q CB 1.403 30.109 28.738 -0.053 0.000 1.245 483 Q HN 0.660 nan 8.270 nan 0.000 0.472 484 D N 1.077 121.482 120.400 0.007 0.000 2.689 484 D HA -0.160 4.478 4.640 -0.004 0.000 0.237 484 D C -1.097 175.216 176.300 0.021 0.000 1.148 484 D CA 0.448 54.463 54.000 0.025 0.000 0.656 484 D CB -0.538 40.271 40.800 0.015 0.000 1.050 484 D HN 0.258 nan 8.370 nan 0.000 0.426 485 V N 1.070 121.006 119.914 0.037 0.000 2.555 485 V HA 0.375 4.492 4.120 -0.004 0.000 0.286 485 V C 0.931 177.080 176.094 0.091 0.000 1.044 485 V CA 0.104 62.420 62.300 0.026 0.000 1.026 485 V CB 1.659 33.482 31.823 -0.000 0.000 0.981 485 V HN 0.298 nan 8.190 nan 0.000 0.480 486 S N 4.544 120.291 115.700 0.080 0.000 2.568 486 S HA 0.843 5.311 4.470 -0.004 0.000 0.302 486 S C -0.986 173.721 174.600 0.178 0.000 1.082 486 S CA -0.447 57.817 58.200 0.107 0.000 1.009 486 S CB 1.823 65.059 63.200 0.059 0.000 1.069 486 S HN 0.581 nan 8.310 nan 0.000 0.500 487 F N 1.054 120.985 119.950 -0.032 0.000 2.654 487 F HA 0.624 5.148 4.527 -0.004 0.000 0.314 487 F C -1.327 174.408 175.800 -0.108 0.000 1.116 487 F CA -0.415 57.529 58.000 -0.092 0.000 1.017 487 F CB 0.811 39.727 39.000 -0.140 0.000 1.285 487 F HN 0.714 nan 8.300 nan 0.000 0.448 488 A N 4.277 126.514 122.820 -0.972 0.000 2.386 488 A HA 0.681 4.999 4.320 -0.004 0.000 0.311 488 A C -1.991 174.778 177.584 -1.357 0.000 1.068 488 A CA -0.587 50.967 52.037 -0.806 0.000 0.743 488 A CB 0.726 19.525 19.000 -0.335 0.000 1.258 488 A HN 0.692 nan 8.150 nan 0.000 0.429 489 Y N 2.075 121.940 120.300 -0.724 0.000 2.620 489 Y HA 0.158 4.706 4.550 -0.004 0.000 0.330 489 Y C -1.311 174.453 175.900 -0.226 0.000 1.186 489 Y CA -0.550 57.295 58.100 -0.424 0.000 1.467 489 Y CB 0.379 38.795 38.460 -0.073 0.000 1.262 489 Y HN 0.579 nan 8.280 nan 0.000 0.550 490 P HA -0.198 nan 4.420 nan 0.000 0.216 490 P C 0.668 177.978 177.300 0.018 0.000 1.150 490 P CA 1.641 64.758 63.100 0.029 0.000 0.843 490 P CB 0.327 32.107 31.700 0.134 0.000 0.787 491 N N -2.298 116.430 118.700 0.046 0.000 2.412 491 N HA -0.030 4.707 4.740 -0.004 0.000 0.184 491 N C -0.215 175.001 175.510 -0.490 0.000 1.101 491 N CA 0.579 53.530 53.050 -0.166 0.000 0.881 491 N CB -0.419 37.976 38.487 -0.154 0.000 0.969 491 N HN 0.352 nan 8.380 nan 0.000 0.459 492 H N -1.329 117.756 119.070 0.025 0.000 2.439 492 H HA 0.220 4.774 4.556 -0.003 0.000 0.228 492 H C -1.784 173.534 175.328 -0.017 0.000 1.423 492 H CA -1.207 54.846 56.048 0.008 0.000 1.386 492 H CB 1.190 30.960 29.762 0.013 0.000 1.641 492 H HN 0.052 nan 8.280 nan 0.000 0.508 493 P HA -0.105 nan 4.420 nan 0.000 0.233 493 P C 0.596 177.883 177.300 -0.023 0.000 1.167 493 P CA 0.848 63.926 63.100 -0.037 0.000 0.770 493 P CB 0.355 32.027 31.700 -0.047 0.000 0.837 494 N N -0.583 118.123 118.700 0.010 0.000 2.457 494 N HA 0.003 4.741 4.740 -0.004 0.000 0.180 494 N C 0.071 175.592 175.510 0.019 0.000 1.050 494 N CA 0.164 53.221 53.050 0.012 0.000 0.906 494 N CB -0.447 38.052 38.487 0.020 0.000 0.968 494 N HN -0.152 nan 8.380 nan 0.000 0.445 495 V N 1.467 121.401 119.914 0.033 0.000 2.318 495 V HA 0.147 4.265 4.120 -0.004 0.000 0.271 495 V C -0.202 175.903 176.094 0.018 0.000 1.030 495 V CA -0.677 61.645 62.300 0.037 0.000 0.844 495 V CB 0.757 32.614 31.823 0.057 0.000 1.015 495 V HN 0.250 nan 8.190 nan 0.000 0.460 496 Q N 3.817 123.625 119.800 0.014 0.000 2.307 496 Q HA 0.244 4.582 4.340 -0.004 0.000 0.261 496 Q C 0.362 176.392 176.000 0.049 0.000 1.051 496 Q CA 0.247 56.056 55.803 0.010 0.000 0.911 496 Q CB 1.404 30.152 28.738 0.017 0.000 1.227 496 Q HN 0.587 nan 8.270 nan 0.000 0.418 497 V N 4.358 124.314 119.914 0.070 0.000 2.492 497 V HA 0.089 4.206 4.120 -0.004 0.000 0.241 497 V C 0.546 176.726 176.094 0.142 0.000 1.041 497 V CA 0.770 63.151 62.300 0.135 0.000 1.057 497 V CB -0.083 31.875 31.823 0.225 0.000 0.711 497 V HN 0.622 nan 8.190 nan 0.000 0.468 498 L N 1.839 123.164 121.223 0.170 0.000 2.334 498 L HA 0.617 4.955 4.340 -0.004 0.000 0.276 498 L C -0.828 176.123 176.870 0.135 0.000 1.014 498 L CA -0.341 54.601 54.840 0.170 0.000 0.815 498 L CB 1.665 43.858 42.059 0.224 0.000 1.268 498 L HN 0.318 nan 8.230 nan 0.000 0.428 499 Q N 1.551 121.424 119.800 0.122 0.000 2.334 499 Q HA 0.385 4.723 4.340 -0.004 0.000 0.249 499 Q C 0.080 176.137 176.000 0.096 0.000 0.909 499 Q CA -0.579 55.280 55.803 0.093 0.000 0.823 499 Q CB 1.800 30.582 28.738 0.073 0.000 1.353 499 Q HN 0.858 nan 8.270 nan 0.000 0.433 500 G N 2.800 111.652 108.800 0.087 0.000 2.338 500 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.296 500 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.296 500 G C -0.413 174.552 174.900 0.109 0.000 1.040 500 G CA 0.157 45.306 45.100 0.082 0.000 1.004 500 G HN 0.632 nan 8.290 nan 0.000 0.509 501 L N 1.053 122.360 121.223 0.141 0.000 2.260 501 L HA 0.576 4.913 4.340 -0.004 0.000 0.289 501 L C -0.094 176.877 176.870 0.170 0.000 1.057 501 L CA -0.118 54.842 54.840 0.200 0.000 0.811 501 L CB 1.144 43.377 42.059 0.290 0.000 1.184 501 L HN 0.186 nan 8.230 nan 0.000 0.429 502 T N 5.771 120.421 114.554 0.160 0.000 2.879 502 T HA 0.659 5.007 4.350 -0.004 0.000 0.290 502 T C -0.860 173.941 174.700 0.168 0.000 0.993 502 T CA -0.299 61.849 62.100 0.080 0.000 0.975 502 T CB 1.118 70.032 68.868 0.076 0.000 0.981 502 T HN 0.497 nan 8.240 nan 0.000 0.439 503 F N -0.799 119.208 119.950 0.095 0.000 2.773 503 F HA 0.777 5.302 4.527 -0.003 0.000 0.314 503 F C -1.183 174.623 175.800 0.010 0.000 1.160 503 F CA -1.094 56.932 58.000 0.043 0.000 0.920 503 F CB 1.093 40.088 39.000 -0.008 0.000 1.323 503 F HN 0.326 nan 8.300 nan 0.000 0.457 504 T N 2.699 117.417 114.554 0.272 0.000 2.848 504 T HA 0.629 4.977 4.350 -0.004 0.000 0.285 504 T C -0.928 173.780 174.700 0.013 0.000 0.995 504 T CA -0.604 61.486 62.100 -0.016 0.000 0.970 504 T CB 1.588 70.250 68.868 -0.344 0.000 0.976 504 T HN 0.636 nan 8.240 nan 0.000 0.441 505 L N 3.611 124.826 121.223 -0.013 0.000 2.280 505 L HA 0.506 4.844 4.340 -0.004 0.000 0.287 505 L C -0.909 175.893 176.870 -0.113 0.000 1.023 505 L CA -1.005 53.846 54.840 0.018 0.000 0.819 505 L CB 0.397 42.519 42.059 0.104 0.000 1.212 505 L HN 0.630 nan 8.230 nan 0.000 0.420 506 Y N 3.710 124.041 120.300 0.051 0.000 2.310 506 Y HA 0.345 4.892 4.550 -0.004 0.000 0.326 506 Y C -1.836 174.074 175.900 0.016 0.000 1.151 506 Y CA -2.371 55.742 58.100 0.021 0.000 1.195 506 Y CB 0.797 39.249 38.460 -0.014 0.000 1.210 506 Y HN 0.406 nan 8.280 nan 0.000 0.483 507 P HA 0.076 nan 4.420 nan 0.000 0.269 507 P C 0.657 177.994 177.300 0.062 0.000 1.209 507 P CA 0.722 63.879 63.100 0.094 0.000 0.776 507 P CB 0.848 32.589 31.700 0.067 0.000 0.876 508 G N 0.898 109.713 108.800 0.025 0.000 2.159 508 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.256 508 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.256 508 G C -0.101 174.686 174.900 -0.189 0.000 0.977 508 G CA 0.068 45.139 45.100 -0.049 0.000 0.652 508 G HN 0.612 nan 8.290 nan 0.000 0.531 509 K N -0.225 120.127 120.400 -0.080 0.000 2.422 509 K HA 0.601 4.919 4.320 -0.004 0.000 0.251 509 K C -0.376 176.320 176.600 0.160 0.000 0.933 509 K CA -0.965 55.282 56.287 -0.066 0.000 0.798 509 K CB 3.085 35.626 32.500 0.069 0.000 1.238 509 K HN 0.015 nan 8.250 nan 0.000 0.428 510 V N 2.529 122.684 119.914 0.402 0.000 2.408 510 V HA 0.153 4.270 4.120 -0.004 0.000 0.267 510 V C -0.132 176.097 176.094 0.226 0.000 1.047 510 V CA -0.242 62.169 62.300 0.185 0.000 0.937 510 V CB 0.990 32.795 31.823 -0.030 0.000 0.999 510 V HN 0.728 nan 8.190 nan 0.000 0.472 511 T N 5.124 119.756 114.554 0.129 0.000 2.758 511 T HA 0.617 4.965 4.350 -0.004 0.000 0.285 511 T C 0.260 174.965 174.700 0.008 0.000 0.981 511 T CA -0.196 61.971 62.100 0.112 0.000 0.965 511 T CB 1.344 70.279 68.868 0.111 0.000 0.927 511 T HN 0.860 nan 8.240 nan 0.000 0.448 512 A N 3.342 126.156 122.820 -0.010 0.000 2.331 512 A HA 0.700 5.018 4.320 -0.004 0.000 0.283 512 A C -0.496 177.018 177.584 -0.117 0.000 1.142 512 A CA -0.582 51.426 52.037 -0.049 0.000 0.812 512 A CB 0.294 19.286 19.000 -0.013 0.000 1.074 512 A HN 0.683 nan 8.150 nan 0.000 0.497 513 L N 4.429 125.567 121.223 -0.142 0.000 2.316 513 L HA 0.645 4.983 4.340 -0.004 0.000 0.280 513 L C -0.294 176.473 176.870 -0.172 0.000 1.006 513 L CA -0.346 54.371 54.840 -0.206 0.000 0.836 513 L CB 1.303 43.203 42.059 -0.265 0.000 1.221 513 L HN 0.771 nan 8.230 nan 0.000 0.418 514 V N 2.123 121.919 119.914 -0.198 0.000 3.074 514 V HA 1.148 5.265 4.120 -0.004 0.000 0.314 514 V C -0.051 175.730 176.094 -0.522 0.000 1.117 514 V CA 0.035 62.198 62.300 -0.229 0.000 1.014 514 V CB 1.336 33.120 31.823 -0.065 0.000 1.057 514 V HN 1.171 nan 8.190 nan 0.000 0.438 515 G N 1.037 109.500 108.800 -0.561 0.000 2.352 515 G HA2 0.421 4.378 3.960 -0.004 0.000 0.302 515 G HA3 0.421 4.378 3.960 -0.004 0.000 0.302 515 G C -3.588 171.114 174.900 -0.328 0.000 1.370 515 G CA -0.416 44.204 45.100 -0.800 0.000 0.918 515 G HN 0.785 nan 8.290 nan 0.000 0.610 516 P HA 0.137 nan 4.420 nan 0.000 0.269 516 P C 0.206 177.471 177.300 -0.058 0.000 1.217 516 P CA -0.117 62.947 63.100 -0.060 0.000 0.783 516 P CB 0.262 31.968 31.700 0.010 0.000 0.898 517 N N 0.563 119.245 118.700 -0.031 0.000 2.412 517 N HA 0.254 4.992 4.740 -0.004 0.000 0.254 517 N C 1.275 176.778 175.510 -0.012 0.000 1.232 517 N CA 1.228 54.264 53.050 -0.024 0.000 0.880 517 N CB -0.250 38.227 38.487 -0.016 0.000 1.076 517 N HN 0.749 nan 8.380 nan 0.000 0.458 518 G N 0.439 109.235 108.800 -0.008 0.000 2.162 518 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.260 518 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.260 518 G C 0.989 175.900 174.900 0.020 0.000 0.976 518 G CA 0.653 45.758 45.100 0.009 0.000 0.655 518 G HN 0.688 nan 8.290 nan 0.000 0.533 519 S N -0.797 114.902 115.700 -0.001 0.000 2.481 519 S HA 0.377 4.845 4.470 -0.004 0.000 0.231 519 S C 2.090 176.705 174.600 0.024 0.000 0.996 519 S CA 1.468 59.670 58.200 0.002 0.000 0.942 519 S CB 0.148 63.319 63.200 -0.049 0.000 0.768 519 S HN 2.364 nan 8.310 nan 0.000 0.520 520 G N 0.903 109.721 108.800 0.031 0.000 2.151 520 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.140 520 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.140 520 G C 0.611 175.532 174.900 0.035 0.000 1.020 520 G CA 0.110 45.249 45.100 0.066 0.000 0.688 520 G HN 0.459 nan 8.290 nan 0.000 0.500 521 K N 0.576 120.969 120.400 -0.011 0.000 2.025 521 K HA 0.016 4.334 4.320 -0.004 0.000 0.207 521 K C 2.525 179.117 176.600 -0.013 0.000 1.049 521 K CA 1.630 57.889 56.287 -0.048 0.000 0.933 521 K CB -0.221 32.228 32.500 -0.085 0.000 0.714 521 K HN 0.253 nan 8.250 nan 0.000 0.438 522 S N 0.598 116.309 115.700 0.018 0.000 2.423 522 S HA -0.089 4.379 4.470 -0.004 0.000 0.231 522 S C 1.936 176.590 174.600 0.090 0.000 1.014 522 S CA 1.380 59.608 58.200 0.047 0.000 0.965 522 S CB -0.249 62.982 63.200 0.052 0.000 0.785 522 S HN 0.330 nan 8.310 nan 0.000 0.495 523 T N 2.105 116.724 114.554 0.108 0.000 2.746 523 T HA -0.060 4.288 4.350 -0.004 0.000 0.267 523 T C 1.944 176.660 174.700 0.027 0.000 1.039 523 T CA 1.141 63.294 62.100 0.088 0.000 1.142 523 T CB -0.417 68.521 68.868 0.117 0.000 0.866 523 T HN 0.195 nan 8.240 nan 0.000 0.444 524 V N 1.799 121.752 119.914 0.065 0.000 2.332 524 V HA -0.211 3.907 4.120 -0.004 0.000 0.248 524 V C 2.897 179.069 176.094 0.131 0.000 1.055 524 V CA 1.764 64.135 62.300 0.117 0.000 1.038 524 V CB -1.240 30.567 31.823 -0.027 0.000 0.651 524 V HN 0.542 nan 8.190 nan 0.000 0.450 525 A N -0.080 122.780 122.820 0.067 0.000 1.908 525 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 525 A C 2.423 180.070 177.584 0.105 0.000 1.181 525 A CA 2.235 54.316 52.037 0.073 0.000 0.627 525 A CB -0.781 18.246 19.000 0.044 0.000 0.818 525 A HN 0.591 nan 8.150 nan 0.000 0.445 526 A N -0.508 122.384 122.820 0.119 0.000 1.898 526 A HA -0.001 4.317 4.320 -0.004 0.000 0.216 526 A C 2.083 179.741 177.584 0.124 0.000 1.181 526 A CA 1.446 53.578 52.037 0.159 0.000 0.620 526 A CB -0.465 18.713 19.000 0.296 0.000 0.819 526 A HN 0.406 nan 8.150 nan 0.000 0.442 527 L N -0.631 120.637 121.223 0.074 0.000 2.083 527 L HA -0.108 4.230 4.340 -0.004 0.000 0.209 527 L C 2.467 179.399 176.870 0.102 0.000 1.083 527 L CA 1.338 56.193 54.840 0.026 0.000 0.752 527 L CB -1.033 41.005 42.059 -0.034 0.000 0.899 527 L HN 0.409 nan 8.230 nan 0.000 0.433 528 L N -0.739 120.609 121.223 0.208 0.000 2.275 528 L HA -0.198 4.140 4.340 -0.004 0.000 0.215 528 L C 2.173 179.106 176.870 0.104 0.000 1.119 528 L CA 0.860 55.821 54.840 0.201 0.000 0.790 528 L CB -0.124 42.069 42.059 0.224 0.000 0.919 528 L HN 0.376 nan 8.230 nan 0.000 0.443 529 Q N -0.861 118.989 119.800 0.082 0.000 2.360 529 Q HA -0.017 4.321 4.340 -0.004 0.000 0.202 529 Q C 0.220 176.246 176.000 0.043 0.000 0.915 529 Q CA -0.041 55.795 55.803 0.055 0.000 0.943 529 Q CB 0.201 28.971 28.738 0.052 0.000 1.064 529 Q HN 0.335 nan 8.270 nan 0.000 0.511 530 N N -0.163 118.563 118.700 0.043 0.000 2.747 530 N HA -0.197 4.541 4.740 -0.004 0.000 0.249 530 N C -0.038 175.458 175.510 -0.024 0.000 1.107 530 N CA 0.334 53.405 53.050 0.035 0.000 0.707 530 N CB -1.151 37.389 38.487 0.089 0.000 1.054 530 N HN 0.326 nan 8.380 nan 0.000 0.555 531 L N -1.647 119.535 121.223 -0.068 0.000 2.240 531 L HA 0.075 4.413 4.340 -0.004 0.000 0.211 531 L C 0.262 176.810 176.870 -0.536 0.000 1.106 531 L CA 0.855 55.536 54.840 -0.264 0.000 0.793 531 L CB -0.121 41.792 42.059 -0.243 0.000 0.927 531 L HN 0.216 nan 8.230 nan 0.000 0.446 532 Y N -1.753 118.539 120.300 -0.014 0.000 2.609 532 Y HA 0.451 4.999 4.550 -0.004 0.000 0.342 532 Y C -0.303 175.578 175.900 -0.031 0.000 1.058 532 Y CA -1.384 56.724 58.100 0.014 0.000 1.055 532 Y CB 1.093 39.549 38.460 -0.006 0.000 1.292 532 Y HN -0.197 nan 8.280 nan 0.000 0.476 533 Q N 2.260 122.200 119.800 0.234 0.000 2.235 533 Q HA 0.425 4.763 4.340 -0.004 0.000 0.256 533 Q C -2.734 173.374 176.000 0.180 0.000 0.951 533 Q CA -2.608 53.272 55.803 0.129 0.000 0.890 533 Q CB 1.167 29.975 28.738 0.115 0.000 1.279 533 Q HN 0.282 nan 8.270 nan 0.000 0.444 534 P HA -0.005 nan 4.420 nan 0.000 0.269 534 P C 0.562 177.953 177.300 0.151 0.000 1.209 534 P CA 0.150 63.321 63.100 0.119 0.000 0.776 534 P CB 0.449 32.118 31.700 -0.052 0.000 0.876 535 T N -0.964 113.693 114.554 0.170 0.000 3.081 535 T HA 0.286 4.633 4.350 -0.004 0.000 0.255 535 T C 0.891 175.610 174.700 0.031 0.000 1.113 535 T CA 0.342 62.477 62.100 0.059 0.000 1.082 535 T CB -0.292 68.561 68.868 -0.025 0.000 0.939 535 T HN 0.611 nan 8.240 nan 0.000 0.506 536 G N -1.235 107.586 108.800 0.035 0.000 2.720 536 G HA2 0.597 4.555 3.960 -0.004 0.000 0.295 536 G HA3 0.597 4.555 3.960 -0.004 0.000 0.295 536 G C -0.041 174.856 174.900 -0.005 0.000 1.437 536 G CA -0.072 45.036 45.100 0.013 0.000 0.886 536 G HN 0.859 nan 8.290 nan 0.000 0.509 537 G N -0.037 108.751 108.800 -0.019 0.000 2.693 537 G HA2 -0.005 3.952 3.960 -0.004 0.000 0.226 537 G HA3 -0.005 3.952 3.960 -0.004 0.000 0.226 537 G C -0.512 174.338 174.900 -0.084 0.000 1.354 537 G CA 0.059 45.133 45.100 -0.044 0.000 0.873 537 G HN 0.866 nan 8.290 nan 0.000 0.562 538 K N -1.090 119.233 120.400 -0.128 0.000 2.422 538 K HA 0.623 4.941 4.320 -0.004 0.000 0.251 538 K C -0.884 175.538 176.600 -0.296 0.000 0.933 538 K CA -0.873 55.318 56.287 -0.160 0.000 0.798 538 K CB 2.955 35.394 32.500 -0.101 0.000 1.238 538 K HN 0.456 nan 8.250 nan 0.000 0.428 539 V N 4.554 124.270 119.914 -0.330 0.000 2.334 539 V HA 0.375 4.493 4.120 -0.004 0.000 0.281 539 V C -0.565 175.430 176.094 -0.164 0.000 1.016 539 V CA -0.756 61.279 62.300 -0.442 0.000 0.832 539 V CB 0.753 32.231 31.823 -0.574 0.000 0.999 539 V HN 0.560 nan 8.190 nan 0.000 0.439 540 L N 5.619 126.787 121.223 -0.092 0.000 2.334 540 L HA 0.665 5.002 4.340 -0.004 0.000 0.276 540 L C -0.791 176.108 176.870 0.048 0.000 1.014 540 L CA -0.794 54.048 54.840 0.003 0.000 0.815 540 L CB 1.998 44.053 42.059 -0.007 0.000 1.268 540 L HN 0.449 nan 8.230 nan 0.000 0.428 541 L N 2.523 123.816 121.223 0.117 0.000 2.349 541 L HA 0.469 4.807 4.340 -0.004 0.000 0.278 541 L C -0.527 176.437 176.870 0.156 0.000 0.996 541 L CA 0.152 55.040 54.840 0.080 0.000 0.825 541 L CB 1.121 43.143 42.059 -0.062 0.000 1.243 541 L HN 0.542 nan 8.230 nan 0.000 0.412 542 D N 4.555 125.011 120.400 0.092 0.000 2.702 542 D HA -0.169 4.469 4.640 -0.004 0.000 0.233 542 D C 1.183 177.544 176.300 0.102 0.000 1.164 542 D CA 1.868 55.930 54.000 0.102 0.000 0.638 542 D CB -1.049 39.833 40.800 0.136 0.000 1.041 542 D HN 1.263 nan 8.370 nan 0.000 0.422 543 G N -1.337 107.506 108.800 0.072 0.000 2.179 543 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.260 543 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.260 543 G C -0.036 174.888 174.900 0.041 0.000 0.977 543 G CA 0.398 45.524 45.100 0.043 0.000 0.641 543 G HN 0.405 nan 8.290 nan 0.000 0.533 544 E N 0.614 120.867 120.200 0.088 0.000 2.199 544 E HA 0.445 4.793 4.350 -0.004 0.000 0.269 544 E C -2.688 173.967 176.600 0.091 0.000 0.899 544 E CA -2.156 54.267 56.400 0.039 0.000 0.772 544 E CB 1.996 31.653 29.700 -0.072 0.000 1.155 544 E HN 0.047 nan 8.360 nan 0.000 0.408 545 P HA 0.031 nan 4.420 nan 0.000 0.264 545 P C 1.188 178.557 177.300 0.114 0.000 1.183 545 P CA 0.112 63.228 63.100 0.027 0.000 0.763 545 P CB 0.664 32.353 31.700 -0.018 0.000 0.807 546 L N 3.447 124.755 121.223 0.142 0.000 2.081 546 L HA -0.216 4.122 4.340 -0.004 0.000 0.212 546 L C 2.175 179.188 176.870 0.237 0.000 1.080 546 L CA 1.861 56.846 54.840 0.243 0.000 0.754 546 L CB -0.694 41.430 42.059 0.108 0.000 0.893 546 L HN 0.290 nan 8.230 nan 0.000 0.433 547 V N -3.328 116.652 119.914 0.111 0.000 2.688 547 V HA -0.279 3.839 4.120 -0.004 0.000 0.256 547 V C 1.972 178.077 176.094 0.020 0.000 1.084 547 V CA 1.445 63.790 62.300 0.075 0.000 1.103 547 V CB -0.853 30.993 31.823 0.038 0.000 0.688 547 V HN 0.538 nan 8.190 nan 0.000 0.480 548 Q N -0.969 118.812 119.800 -0.031 0.000 2.488 548 Q HA 0.079 4.417 4.340 -0.004 0.000 0.211 548 Q C -0.118 175.723 176.000 -0.264 0.000 0.967 548 Q CA 0.425 56.125 55.803 -0.171 0.000 0.926 548 Q CB -0.038 28.550 28.738 -0.250 0.000 0.992 548 Q HN 0.737 nan 8.270 nan 0.000 0.506 549 Y N 1.015 121.311 120.300 -0.008 0.000 2.299 549 Y HA 0.065 4.613 4.550 -0.004 0.000 0.326 549 Y C 0.305 176.203 175.900 -0.004 0.000 1.164 549 Y CA -1.271 56.844 58.100 0.025 0.000 1.234 549 Y CB 0.588 39.138 38.460 0.150 0.000 1.219 549 Y HN -0.028 nan 8.280 nan 0.000 0.497 550 D N 1.530 122.023 120.400 0.154 0.000 2.455 550 D HA -0.069 4.568 4.640 -0.004 0.000 0.241 550 D C 0.948 177.375 176.300 0.211 0.000 1.138 550 D CA 0.308 54.362 54.000 0.089 0.000 0.877 550 D CB 0.662 41.536 40.800 0.123 0.000 1.187 550 D HN 0.521 nan 8.370 nan 0.000 0.451 551 H N 2.508 121.685 119.070 0.180 0.000 2.319 551 H HA -0.155 4.399 4.556 -0.004 0.000 0.299 551 H C 1.550 176.979 175.328 0.169 0.000 1.092 551 H CA 1.957 58.093 56.048 0.148 0.000 1.302 551 H CB -0.647 29.172 29.762 0.095 0.000 1.373 551 H HN 0.719 nan 8.280 nan 0.000 0.497 552 H N -0.208 119.006 119.070 0.240 0.000 2.353 552 H HA -0.176 4.378 4.556 -0.004 0.000 0.300 552 H C 2.297 177.745 175.328 0.201 0.000 1.090 552 H CA 1.796 57.953 56.048 0.182 0.000 1.327 552 H CB -0.404 29.437 29.762 0.132 0.000 1.383 552 H HN 0.296 nan 8.280 nan 0.000 0.508 553 Y N 0.057 120.436 120.300 0.132 0.000 2.128 553 Y HA -0.229 4.319 4.550 -0.004 0.000 0.284 553 Y C 2.282 178.177 175.900 -0.010 0.000 1.154 553 Y CA 1.689 59.823 58.100 0.057 0.000 1.149 553 Y CB -0.652 37.887 38.460 0.131 0.000 0.976 553 Y HN 0.333 nan 8.280 nan 0.000 0.505 554 L N -0.040 121.216 121.223 0.056 0.000 2.079 554 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 554 L C 2.408 179.198 176.870 -0.133 0.000 1.081 554 L CA 2.368 57.161 54.840 -0.078 0.000 0.752 554 L CB -1.067 41.052 42.059 0.100 0.000 0.896 554 L HN 0.452 nan 8.230 nan 0.000 0.433 555 H N -1.167 117.802 119.070 -0.168 0.000 2.421 555 H HA -0.138 4.415 4.556 -0.004 0.000 0.298 555 H C 2.201 177.369 175.328 -0.267 0.000 1.087 555 H CA 1.951 57.883 56.048 -0.193 0.000 1.330 555 H CB -0.052 29.603 29.762 -0.180 0.000 1.388 555 H HN 0.535 nan 8.280 nan 0.000 0.526 556 T N -2.535 111.775 114.554 -0.406 0.000 2.951 556 T HA -0.085 4.263 4.350 -0.004 0.000 0.268 556 T C 1.673 176.137 174.700 -0.392 0.000 1.073 556 T CA 0.910 62.760 62.100 -0.418 0.000 1.134 556 T CB 0.069 68.718 68.868 -0.365 0.000 0.884 556 T HN 0.289 nan 8.240 nan 0.000 0.479 557 Q N 0.315 119.847 119.800 -0.446 0.000 2.373 557 Q HA 0.328 4.666 4.340 -0.004 0.000 0.210 557 Q C 0.259 176.118 176.000 -0.234 0.000 0.913 557 Q CA 0.327 55.906 55.803 -0.374 0.000 0.911 557 Q CB 0.707 29.137 28.738 -0.513 0.000 1.040 557 Q HN 0.438 nan 8.270 nan 0.000 0.521 558 V N 0.958 120.744 119.914 -0.214 0.000 2.444 558 V HA 0.725 4.843 4.120 -0.004 0.000 0.294 558 V C -0.767 175.257 176.094 -0.117 0.000 1.022 558 V CA -0.884 61.344 62.300 -0.119 0.000 0.850 558 V CB 1.567 33.342 31.823 -0.080 0.000 0.992 558 V HN 0.106 nan 8.190 nan 0.000 0.426 559 A N 3.887 126.670 122.820 -0.062 0.000 2.356 559 A HA 0.979 5.296 4.320 -0.004 0.000 0.310 559 A C -0.324 177.261 177.584 0.001 0.000 1.075 559 A CA -0.329 51.680 52.037 -0.047 0.000 0.746 559 A CB 1.700 20.675 19.000 -0.041 0.000 1.221 559 A HN 1.344 nan 8.150 nan 0.000 0.443 560 A N 1.563 124.393 122.820 0.016 0.000 2.350 560 A HA 0.747 5.065 4.320 -0.004 0.000 0.324 560 A C -0.903 176.699 177.584 0.030 0.000 1.118 560 A CA -0.500 51.551 52.037 0.023 0.000 0.783 560 A CB 1.327 20.349 19.000 0.036 0.000 1.236 560 A HN 1.245 nan 8.150 nan 0.000 0.457 561 V N 1.809 121.733 119.914 0.017 0.000 2.487 561 V HA 0.745 4.863 4.120 -0.004 0.000 0.298 561 V C 0.716 176.819 176.094 0.014 0.000 1.028 561 V CA 0.073 62.385 62.300 0.020 0.000 0.860 561 V CB 1.458 33.286 31.823 0.007 0.000 0.991 561 V HN 1.232 nan 8.190 nan 0.000 0.427 566 L N 0.185 121.383 121.223 -0.041 0.000 2.456 566 L HA 0.433 4.770 4.340 -0.004 0.000 0.257 566 L C 0.702 177.492 176.870 -0.132 0.000 1.162 566 L CA -0.499 54.294 54.840 -0.078 0.000 0.808 566 L CB -0.229 41.782 42.059 -0.080 0.000 1.136 566 L HN 0.341 nan 8.230 nan 0.000 0.466 567 L N 1.457 122.564 121.223 -0.193 0.000 2.281 567 L HA 0.267 4.605 4.340 -0.004 0.000 0.285 567 L C 1.718 178.477 176.870 -0.185 0.000 1.074 567 L CA -0.422 54.281 54.840 -0.227 0.000 0.817 567 L CB 0.330 42.175 42.059 -0.356 0.000 1.168 567 L HN 0.703 nan 8.230 nan 0.000 0.434 568 F N 2.212 122.075 119.950 -0.146 0.000 2.015 568 F HA -0.154 4.370 4.527 -0.004 0.000 0.297 568 F C 1.906 177.628 175.800 -0.130 0.000 1.141 568 F CA 1.802 59.728 58.000 -0.124 0.000 1.192 568 F CB -0.956 37.989 39.000 -0.091 0.000 0.957 568 F HN 0.660 nan 8.300 nan 0.000 0.491 569 G N -0.034 108.700 108.800 -0.109 0.000 3.383 569 G HA2 0.401 4.359 3.960 -0.004 0.000 0.251 569 G HA3 0.401 4.359 3.960 -0.004 0.000 0.251 569 G C 0.544 175.389 174.900 -0.092 0.000 1.203 569 G CA -0.143 44.902 45.100 -0.092 0.000 0.852 569 G HN 0.564 nan 8.290 nan 0.000 0.531 570 R N 0.104 120.531 120.500 -0.121 0.000 2.720 570 R HA 0.522 4.860 4.340 -0.004 0.000 0.272 570 R C 0.609 176.826 176.300 -0.137 0.000 0.991 570 R CA -0.404 55.636 56.100 -0.101 0.000 1.010 570 R CB 1.329 31.573 30.300 -0.093 0.000 1.141 570 R HN 0.242 nan 8.270 nan 0.000 0.494 571 S N 0.237 115.896 115.700 -0.068 0.000 2.624 571 S HA 0.111 4.578 4.470 -0.004 0.000 0.263 571 S C 0.936 175.507 174.600 -0.049 0.000 1.287 571 S CA -0.421 57.756 58.200 -0.039 0.000 0.990 571 S CB 0.335 63.578 63.200 0.071 0.000 0.950 571 S HN 0.499 nan 8.310 nan 0.000 0.561 572 F N 1.357 121.329 119.950 0.035 0.000 2.134 572 F HA -0.055 4.470 4.527 -0.004 0.000 0.299 572 F C 2.764 178.665 175.800 0.168 0.000 1.097 572 F CA 1.860 59.903 58.000 0.072 0.000 1.264 572 F CB -0.443 38.544 39.000 -0.020 0.000 1.001 572 F HN 0.685 nan 8.300 nan 0.000 0.479 573 R N 0.660 121.393 120.500 0.387 0.000 2.075 573 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 573 R C 1.737 178.147 176.300 0.183 0.000 1.126 573 R CA 1.835 58.110 56.100 0.291 0.000 0.963 573 R CB -1.002 29.425 30.300 0.211 0.000 0.858 573 R HN 0.274 nan 8.270 nan 0.000 0.435 574 E N 0.633 120.917 120.200 0.140 0.000 2.110 574 E HA -0.115 4.233 4.350 -0.004 0.000 0.193 574 E C 1.724 178.404 176.600 0.134 0.000 0.988 574 E CA 0.932 57.401 56.400 0.115 0.000 0.804 574 E CB -0.096 29.647 29.700 0.071 0.000 0.745 574 E HN 0.436 nan 8.360 nan 0.000 0.458 575 N N 0.629 119.385 118.700 0.093 0.000 2.188 575 N HA -0.099 4.638 4.740 -0.004 0.000 0.184 575 N C 1.931 177.545 175.510 0.172 0.000 1.018 575 N CA 0.905 54.003 53.050 0.080 0.000 0.858 575 N CB 0.033 38.511 38.487 -0.016 0.000 0.989 575 N HN 0.179 nan 8.380 nan 0.000 0.426 576 I N 0.990 121.678 120.570 0.198 0.000 2.286 576 I HA -0.137 4.031 4.170 -0.004 0.000 0.245 576 I C 2.254 178.471 176.117 0.167 0.000 1.104 576 I CA 0.633 62.051 61.300 0.197 0.000 1.397 576 I CB -0.182 37.952 38.000 0.224 0.000 1.072 576 I HN 0.014 nan 8.210 nan 0.000 0.417 577 A N -0.114 122.800 122.820 0.157 0.000 2.119 577 A HA -0.153 4.164 4.320 -0.004 0.000 0.217 577 A C 1.033 178.698 177.584 0.136 0.000 1.153 577 A CA 0.179 52.288 52.037 0.121 0.000 0.692 577 A CB -0.683 18.377 19.000 0.099 0.000 0.799 577 A HN 0.426 nan 8.150 nan 0.000 0.458 578 Y N 0.612 120.950 120.300 0.063 0.000 2.712 578 Y HA 0.297 4.845 4.550 -0.004 0.000 0.333 578 Y C 1.390 177.340 175.900 0.083 0.000 1.225 578 Y CA 0.830 58.968 58.100 0.063 0.000 1.499 578 Y CB 0.204 38.694 38.460 0.051 0.000 1.288 578 Y HN 0.503 nan 8.280 nan 0.000 0.575 579 G N 4.069 112.445 108.800 -0.706 0.000 2.176 579 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.253 579 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.253 579 G C -0.519 174.324 174.900 -0.096 0.000 0.979 579 G CA 0.016 44.860 45.100 -0.426 0.000 0.641 579 G HN 0.749 nan 8.290 nan 0.000 0.530 580 L N 2.069 123.244 121.223 -0.080 0.000 2.326 580 L HA 0.671 5.008 4.340 -0.004 0.000 0.278 580 L C 1.856 178.728 176.870 0.004 0.000 1.092 580 L CA 0.919 55.740 54.840 -0.032 0.000 0.810 580 L CB 1.349 43.403 42.059 -0.009 0.000 1.153 580 L HN 0.393 nan 8.230 nan 0.000 0.439 581 T N 1.846 116.417 114.554 0.028 0.000 3.219 581 T HA 0.202 4.550 4.350 -0.004 0.000 0.249 581 T C 0.522 175.259 174.700 0.062 0.000 1.099 581 T CA -0.073 62.082 62.100 0.092 0.000 0.988 581 T CB -0.377 68.594 68.868 0.171 0.000 0.999 581 T HN 0.708 nan 8.240 nan 0.000 0.550 582 R N -0.903 119.616 120.500 0.032 0.000 2.906 582 R HA 0.604 4.942 4.340 -0.004 0.000 0.258 582 R C -1.604 174.709 176.300 0.020 0.000 1.156 582 R CA -0.920 55.195 56.100 0.025 0.000 0.996 582 R CB 0.522 30.832 30.300 0.016 0.000 1.259 582 R HN -0.041 nan 8.270 nan 0.000 0.462 583 T N 2.988 117.552 114.554 0.017 0.000 2.770 583 T HA 0.402 4.749 4.350 -0.004 0.000 0.297 583 T C -2.243 172.464 174.700 0.012 0.000 0.997 583 T CA -1.100 61.010 62.100 0.018 0.000 0.949 583 T CB 1.228 70.106 68.868 0.018 0.000 0.941 583 T HN 0.446 nan 8.240 nan 0.000 0.457 584 P HA 0.390 nan 4.420 nan 0.000 0.282 584 P C 0.073 177.371 177.300 -0.004 0.000 1.259 584 P CA -0.536 62.566 63.100 0.003 0.000 0.826 584 P CB 0.739 32.443 31.700 0.007 0.000 1.064 585 T N -1.919 112.626 114.554 -0.014 0.000 2.788 585 T HA 0.203 4.551 4.350 -0.004 0.000 0.280 585 T C 1.201 175.873 174.700 -0.048 0.000 0.984 585 T CA -0.534 61.552 62.100 -0.024 0.000 0.972 585 T CB 0.342 69.196 68.868 -0.024 0.000 1.039 585 T HN 0.203 nan 8.240 nan 0.000 0.530 586 M N 1.172 120.734 119.600 -0.064 0.000 2.229 586 M HA 0.097 4.575 4.480 -0.004 0.000 0.264 586 M C 2.513 178.729 176.300 -0.140 0.000 1.063 586 M CA 2.131 57.356 55.300 -0.124 0.000 1.114 586 M CB -1.480 31.055 32.600 -0.109 0.000 1.387 586 M HN 0.970 nan 8.290 nan 0.000 0.420 587 E N -0.191 119.960 120.200 -0.083 0.000 2.077 587 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 587 E C 1.898 178.461 176.600 -0.061 0.000 0.989 587 E CA 1.825 58.185 56.400 -0.067 0.000 0.800 587 E CB -1.052 28.623 29.700 -0.042 0.000 0.746 587 E HN 0.739 nan 8.360 nan 0.000 0.452 588 E N -0.175 119.995 120.200 -0.049 0.000 2.058 588 E HA -0.095 4.252 4.350 -0.004 0.000 0.194 588 E C 2.096 178.678 176.600 -0.031 0.000 0.997 588 E CA 1.468 57.849 56.400 -0.031 0.000 0.801 588 E CB -0.223 29.465 29.700 -0.020 0.000 0.746 588 E HN 0.656 nan 8.360 nan 0.000 0.450 589 I N 0.154 120.684 120.570 -0.065 0.000 2.202 589 I HA -0.247 3.921 4.170 -0.004 0.000 0.242 589 I C 2.178 178.244 176.117 -0.085 0.000 1.091 589 I CA 1.209 62.469 61.300 -0.067 0.000 1.368 589 I CB -0.351 37.576 38.000 -0.122 0.000 1.058 589 I HN 0.134 nan 8.210 nan 0.000 0.410 590 T N 0.942 115.380 114.554 -0.193 0.000 2.720 590 T HA -0.206 4.142 4.350 -0.004 0.000 0.268 590 T C 2.079 176.786 174.700 0.010 0.000 1.037 590 T CA 1.501 63.550 62.100 -0.084 0.000 1.144 590 T CB -0.421 68.389 68.868 -0.096 0.000 0.864 590 T HN 0.473 nan 8.240 nan 0.000 0.444 591 A N 0.866 123.673 122.820 -0.022 0.000 1.865 591 A HA -0.075 4.243 4.320 -0.004 0.000 0.217 591 A C 2.593 180.195 177.584 0.031 0.000 1.191 591 A CA 1.732 53.763 52.037 -0.010 0.000 0.623 591 A CB -1.242 17.752 19.000 -0.010 0.000 0.826 591 A HN 0.346 nan 8.150 nan 0.000 0.444 592 V N -0.332 119.615 119.914 0.055 0.000 2.515 592 V HA -0.096 4.022 4.120 -0.004 0.000 0.250 592 V C 2.706 178.870 176.094 0.117 0.000 1.058 592 V CA 2.107 64.460 62.300 0.089 0.000 1.064 592 V CB -0.633 31.248 31.823 0.096 0.000 0.675 592 V HN 0.605 nan 8.190 nan 0.000 0.461 593 A N -0.715 122.195 122.820 0.150 0.000 1.930 593 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 593 A C 2.173 179.866 177.584 0.182 0.000 1.175 593 A CA 1.990 54.155 52.037 0.212 0.000 0.627 593 A CB -0.433 18.782 19.000 0.358 0.000 0.815 593 A HN 0.554 nan 8.150 nan 0.000 0.443 594 M N -0.812 118.860 119.600 0.119 0.000 2.175 594 M HA -0.143 4.335 4.480 -0.004 0.000 0.264 594 M C 1.964 178.297 176.300 0.055 0.000 1.063 594 M CA 1.465 56.794 55.300 0.048 0.000 1.119 594 M CB -0.371 32.175 32.600 -0.090 0.000 1.377 594 M HN 0.485 nan 8.290 nan 0.000 0.415 595 E N 0.076 120.313 120.200 0.061 0.000 2.077 595 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 595 E C 2.084 178.722 176.600 0.064 0.000 0.989 595 E CA 1.752 58.189 56.400 0.062 0.000 0.800 595 E CB -0.114 29.634 29.700 0.078 0.000 0.746 595 E HN 0.514 nan 8.360 nan 0.000 0.452 596 S N -0.739 115.012 115.700 0.085 0.000 2.470 596 S HA 0.093 4.561 4.470 -0.004 0.000 0.225 596 S C 1.576 176.234 174.600 0.097 0.000 1.006 596 S CA 0.548 58.798 58.200 0.084 0.000 0.934 596 S CB 0.458 63.722 63.200 0.106 0.000 0.778 596 S HN 0.366 nan 8.310 nan 0.000 0.517 597 G N 0.343 109.213 108.800 0.116 0.000 2.140 597 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.211 597 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.211 597 G C 0.571 175.589 174.900 0.197 0.000 1.013 597 G CA -0.011 45.166 45.100 0.129 0.000 0.705 597 G HN 1.220 nan 8.290 nan 0.000 0.508 598 A N -0.803 122.147 122.820 0.217 0.000 2.197 598 A HA 0.342 4.660 4.320 -0.004 0.000 0.210 598 A C 1.577 179.106 177.584 -0.092 0.000 1.180 598 A CA 1.460 53.652 52.037 0.260 0.000 0.846 598 A CB -0.364 18.800 19.000 0.273 0.000 0.884 598 A HN 0.739 nan 8.150 nan 0.000 0.487 599 H N 1.024 120.059 119.070 -0.059 0.000 2.267 599 H HA -0.174 4.380 4.556 -0.004 0.000 0.297 599 H C 1.127 176.313 175.328 -0.238 0.000 1.080 599 H CA 2.155 58.142 56.048 -0.102 0.000 1.278 599 H CB -0.046 29.739 29.762 0.039 0.000 1.365 599 H HN 0.371 nan 8.280 nan 0.000 0.489 600 D N 0.307 120.667 120.400 -0.066 0.000 2.104 600 D HA -0.170 4.468 4.640 -0.004 0.000 0.194 600 D C 2.232 178.368 176.300 -0.273 0.000 0.994 600 D CA 1.593 55.523 54.000 -0.117 0.000 0.830 600 D CB -0.753 40.067 40.800 0.033 0.000 0.959 600 D HN 0.548 nan 8.370 nan 0.000 0.452 601 F N 0.461 120.226 119.950 -0.308 0.000 2.206 601 F HA 0.063 4.588 4.527 -0.003 0.000 0.298 601 F C 2.106 177.455 175.800 -0.751 0.000 1.090 601 F CA 0.544 58.268 58.000 -0.461 0.000 1.323 601 F CB -0.760 38.043 39.000 -0.328 0.000 1.028 601 F HN -0.142 nan 8.300 nan 0.000 0.492 602 I N 0.677 120.247 120.570 -1.668 0.000 2.252 602 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 602 I C 2.414 177.997 176.117 -0.890 0.000 1.102 602 I CA 1.476 61.902 61.300 -1.456 0.000 1.385 602 I CB -0.698 36.239 38.000 -1.771 0.000 1.064 602 I HN 0.182 nan 8.210 nan 0.000 0.414 603 S N 0.839 116.050 115.700 -0.816 0.000 2.399 603 S HA -0.118 4.350 4.470 -0.004 0.000 0.231 603 S C 2.138 176.522 174.600 -0.360 0.000 1.022 603 S CA 1.200 59.093 58.200 -0.513 0.000 0.983 603 S CB -0.720 62.142 63.200 -0.564 0.000 0.803 603 S HN 0.650 nan 8.310 nan 0.000 0.480 604 G N 1.273 109.797 108.800 -0.459 0.000 2.432 604 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.219 604 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.219 604 G C 0.280 174.993 174.900 -0.313 0.000 1.135 604 G CA 0.249 45.121 45.100 -0.381 0.000 0.767 604 G HN 0.367 nan 8.290 nan 0.000 0.550 605 F N 1.410 121.251 119.950 -0.181 0.000 2.506 605 F HA 0.228 4.753 4.527 -0.004 0.000 0.351 605 F C -0.424 175.322 175.800 -0.091 0.000 1.136 605 F CA -2.271 55.655 58.000 -0.123 0.000 1.298 605 F CB 0.640 39.547 39.000 -0.156 0.000 1.145 605 F HN -0.071 nan 8.300 nan 0.000 0.593 606 P HA -0.204 nan 4.420 nan 0.000 0.217 606 P C 0.801 178.142 177.300 0.068 0.000 1.150 606 P CA 1.600 64.747 63.100 0.078 0.000 0.832 606 P CB 0.055 31.797 31.700 0.071 0.000 0.787 607 Q N -0.517 119.332 119.800 0.082 0.000 2.319 607 Q HA 0.199 4.536 4.340 -0.004 0.000 0.202 607 Q C 1.172 177.220 176.000 0.080 0.000 0.896 607 Q CA 0.779 56.622 55.803 0.067 0.000 0.942 607 Q CB -0.469 28.300 28.738 0.052 0.000 1.083 607 Q HN 0.186 nan 8.270 nan 0.000 0.510 608 G N 1.997 110.843 108.800 0.077 0.000 2.591 608 G HA2 -0.428 3.530 3.960 -0.004 0.000 0.298 608 G HA3 -0.428 3.530 3.960 -0.004 0.000 0.298 608 G C 0.345 175.222 174.900 -0.039 0.000 1.195 608 G CA 0.575 45.679 45.100 0.008 0.000 0.989 608 G HN 0.357 nan 8.290 nan 0.000 0.551 609 Y N 2.101 122.396 120.300 -0.008 0.000 2.497 609 Y HA 0.067 4.614 4.550 -0.003 0.000 0.292 609 Y C 2.649 178.633 175.900 0.141 0.000 1.137 609 Y CA 1.628 59.763 58.100 0.059 0.000 1.285 609 Y CB 0.096 38.582 38.460 0.043 0.000 0.991 609 Y HN 0.361 nan 8.280 nan 0.000 0.556 610 D N -1.023 119.508 120.400 0.218 0.000 2.347 610 D HA -0.036 4.602 4.640 -0.004 0.000 0.213 610 D C 0.556 176.928 176.300 0.120 0.000 0.985 610 D CA 0.474 54.563 54.000 0.150 0.000 0.879 610 D CB -0.449 40.411 40.800 0.101 0.000 0.919 610 D HN 0.114 nan 8.370 nan 0.000 0.526 611 T N 1.636 116.272 114.554 0.136 0.000 2.933 611 T HA 0.272 4.620 4.350 -0.004 0.000 0.306 611 T C 0.532 175.279 174.700 0.078 0.000 1.045 611 T CA 0.250 62.394 62.100 0.072 0.000 1.143 611 T CB 0.498 69.320 68.868 -0.076 0.000 1.003 611 T HN 0.290 nan 8.240 nan 0.000 0.540 612 E N 2.573 122.740 120.200 -0.054 0.000 2.259 612 E HA 0.488 4.836 4.350 -0.004 0.000 0.281 612 E C 0.145 176.592 176.600 -0.254 0.000 1.027 612 E CA -0.721 55.594 56.400 -0.141 0.000 0.838 612 E CB 0.944 30.586 29.700 -0.098 0.000 1.066 612 E HN 0.610 nan 8.360 nan 0.000 0.401 620 L N 0.729 122.000 121.223 0.081 0.000 2.375 620 L HA 0.753 5.091 4.340 -0.004 0.000 0.268 620 L C 0.275 177.112 176.870 -0.054 0.000 1.058 620 L CA -0.915 53.934 54.840 0.015 0.000 0.803 620 L CB 1.574 43.654 42.059 0.034 0.000 1.212 620 L HN 0.818 nan 8.230 nan 0.000 0.451 621 S N -0.063 115.554 115.700 -0.139 0.000 2.645 621 S HA 0.234 4.702 4.470 -0.004 0.000 0.266 621 S C 1.126 175.667 174.600 -0.099 0.000 1.258 621 S CA -0.155 57.977 58.200 -0.113 0.000 0.990 621 S CB 1.400 64.516 63.200 -0.140 0.000 0.967 621 S HN 0.784 nan 8.310 nan 0.000 0.556 622 G N 0.700 109.460 108.800 -0.067 0.000 2.446 622 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.217 622 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.217 622 G C 1.329 176.199 174.900 -0.049 0.000 1.168 622 G CA 0.676 45.748 45.100 -0.047 0.000 0.771 622 G HN 1.013 nan 8.290 nan 0.000 0.551 623 G N -0.093 108.669 108.800 -0.065 0.000 2.408 623 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.217 623 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.217 623 G C 1.803 176.661 174.900 -0.070 0.000 1.150 623 G CA 1.002 46.069 45.100 -0.054 0.000 0.776 623 G HN 0.510 nan 8.290 nan 0.000 0.542 624 Q N -0.084 119.611 119.800 -0.176 0.000 2.084 624 Q HA -0.034 4.303 4.340 -0.004 0.000 0.202 624 Q C 2.818 178.782 176.000 -0.061 0.000 0.978 624 Q CA 0.985 56.600 55.803 -0.312 0.000 0.844 624 Q CB -0.125 28.063 28.738 -0.915 0.000 0.898 624 Q HN 0.400 nan 8.270 nan 0.000 0.426 625 R N 0.479 120.959 120.500 -0.035 0.000 2.083 625 R HA -0.178 4.160 4.340 -0.004 0.000 0.237 625 R C 2.308 178.649 176.300 0.069 0.000 1.137 625 R CA 1.552 57.681 56.100 0.050 0.000 0.951 625 R CB -0.222 30.088 30.300 0.017 0.000 0.851 625 R HN 0.359 nan 8.270 nan 0.000 0.434 626 Q N -0.090 119.733 119.800 0.037 0.000 2.124 626 Q HA -0.120 4.218 4.340 -0.004 0.000 0.202 626 Q C 2.210 178.253 176.000 0.071 0.000 0.977 626 Q CA 1.445 57.273 55.803 0.042 0.000 0.850 626 Q CB -0.108 28.640 28.738 0.017 0.000 0.901 626 Q HN 0.386 nan 8.270 nan 0.000 0.429 627 A N 0.211 123.088 122.820 0.095 0.000 1.902 627 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 627 A C 2.282 179.979 177.584 0.188 0.000 1.181 627 A CA 1.327 53.449 52.037 0.141 0.000 0.623 627 A CB -0.552 18.560 19.000 0.187 0.000 0.818 627 A HN 0.213 nan 8.150 nan 0.000 0.443 628 V N -0.281 119.776 119.914 0.238 0.000 2.379 628 V HA -0.183 3.935 4.120 -0.004 0.000 0.245 628 V C 3.033 179.235 176.094 0.181 0.000 1.044 628 V CA 1.765 64.223 62.300 0.264 0.000 1.036 628 V CB -1.198 30.837 31.823 0.353 0.000 0.664 628 V HN 0.595 nan 8.190 nan 0.000 0.453 629 A N -0.252 122.649 122.820 0.136 0.000 1.972 629 A HA -0.190 4.128 4.320 -0.004 0.000 0.219 629 A C 2.155 179.795 177.584 0.093 0.000 1.169 629 A CA 2.007 54.107 52.037 0.104 0.000 0.635 629 A CB -0.502 18.543 19.000 0.075 0.000 0.810 629 A HN 0.449 nan 8.150 nan 0.000 0.446 630 L N -0.459 120.814 121.223 0.084 0.000 2.072 630 L HA 0.033 4.370 4.340 -0.004 0.000 0.205 630 L C 2.693 179.613 176.870 0.083 0.000 1.079 630 L CA 1.981 56.857 54.840 0.059 0.000 0.752 630 L CB -0.697 41.384 42.059 0.037 0.000 0.906 630 L HN 0.320 nan 8.230 nan 0.000 0.436 631 A N -0.361 122.529 122.820 0.116 0.000 1.940 631 A HA -0.259 4.059 4.320 -0.004 0.000 0.219 631 A C 2.532 180.194 177.584 0.129 0.000 1.176 631 A CA 1.815 53.931 52.037 0.132 0.000 0.631 631 A CB -0.700 18.400 19.000 0.167 0.000 0.814 631 A HN 0.512 nan 8.150 nan 0.000 0.446 632 R N -0.350 120.230 120.500 0.133 0.000 2.081 632 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 632 R C 2.240 178.598 176.300 0.096 0.000 1.131 632 R CA 1.485 57.663 56.100 0.128 0.000 0.960 632 R CB -0.383 30.009 30.300 0.153 0.000 0.856 632 R HN 0.436 nan 8.270 nan 0.000 0.436 633 A N 1.116 123.988 122.820 0.087 0.000 1.897 633 A HA -0.059 4.259 4.320 -0.004 0.000 0.215 633 A C 2.229 179.878 177.584 0.108 0.000 1.181 633 A CA 0.900 52.979 52.037 0.070 0.000 0.620 633 A CB -0.451 18.582 19.000 0.054 0.000 0.821 633 A HN 0.327 nan 8.150 nan 0.000 0.443 634 L N -0.675 120.632 121.223 0.140 0.000 2.083 634 L HA -0.120 4.218 4.340 -0.004 0.000 0.209 634 L C 2.442 179.414 176.870 0.170 0.000 1.083 634 L CA 1.168 56.148 54.840 0.235 0.000 0.752 634 L CB -0.377 41.808 42.059 0.211 0.000 0.899 634 L HN 0.450 nan 8.230 nan 0.000 0.433 635 I N -0.189 120.445 120.570 0.106 0.000 2.614 635 I HA -0.239 3.928 4.170 -0.004 0.000 0.258 635 I C 2.429 178.558 176.117 0.018 0.000 1.189 635 I CA 0.926 62.263 61.300 0.061 0.000 1.462 635 I CB -0.038 37.998 38.000 0.061 0.000 1.092 635 I HN 0.224 nan 8.210 nan 0.000 0.442 636 R N 1.045 121.550 120.500 0.008 0.000 2.235 636 R HA -0.024 4.313 4.340 -0.004 0.000 0.213 636 R C 0.260 176.516 176.300 -0.072 0.000 1.059 636 R CA 0.185 56.253 56.100 -0.053 0.000 0.997 636 R CB -0.098 30.141 30.300 -0.101 0.000 0.884 636 R HN 0.189 nan 8.270 nan 0.000 0.462 637 K N 0.944 121.319 120.400 -0.042 0.000 3.490 637 K HA -0.134 4.184 4.320 -0.004 0.000 0.273 637 K C -2.386 174.106 176.600 -0.180 0.000 0.916 637 K CA 0.156 56.353 56.287 -0.150 0.000 0.718 637 K CB -1.025 31.363 32.500 -0.187 0.000 1.477 637 K HN 0.292 nan 8.250 nan 0.000 0.452 638 P HA 0.049 nan 4.420 nan 0.000 0.274 638 P C 0.477 177.711 177.300 -0.110 0.000 1.237 638 P CA -0.342 62.703 63.100 -0.091 0.000 0.793 638 P CB 0.737 32.431 31.700 -0.009 0.000 0.977 639 R N 0.109 120.541 120.500 -0.113 0.000 2.119 639 R HA 0.086 4.424 4.340 -0.004 0.000 0.222 639 R C 0.437 176.740 176.300 0.005 0.000 1.088 639 R CA 0.622 56.672 56.100 -0.084 0.000 0.984 639 R CB -0.722 29.520 30.300 -0.096 0.000 0.884 639 R HN 0.401 nan 8.270 nan 0.000 0.447 640 L N 1.214 122.444 121.223 0.011 0.000 2.343 640 L HA 0.426 4.764 4.340 -0.004 0.000 0.278 640 L C -1.419 175.500 176.870 0.082 0.000 0.996 640 L CA -0.877 53.995 54.840 0.054 0.000 0.831 640 L CB 1.537 43.604 42.059 0.012 0.000 1.232 640 L HN -0.172 nan 8.230 nan 0.000 0.413 641 L N 6.471 127.774 121.223 0.133 0.000 2.313 641 L HA 0.650 4.987 4.340 -0.004 0.000 0.283 641 L C -1.072 175.798 176.870 -0.001 0.000 1.013 641 L CA -0.016 54.870 54.840 0.076 0.000 0.816 641 L CB 1.262 43.348 42.059 0.045 0.000 1.236 641 L HN 0.592 nan 8.230 nan 0.000 0.419 642 I N 6.375 126.940 120.570 -0.009 0.000 2.355 642 I HA 0.342 4.510 4.170 -0.004 0.000 0.288 642 I C -0.829 175.267 176.117 -0.035 0.000 0.999 642 I CA -0.358 60.930 61.300 -0.020 0.000 1.163 642 I CB 1.327 39.330 38.000 0.005 0.000 1.316 642 I HN 0.431 nan 8.210 nan 0.000 0.454 643 L N 5.854 127.043 121.223 -0.057 0.000 2.295 643 L HA 0.397 4.734 4.340 -0.004 0.000 0.281 643 L C -0.593 176.250 176.870 -0.044 0.000 1.018 643 L CA -0.395 54.410 54.840 -0.058 0.000 0.841 643 L CB 1.064 43.069 42.059 -0.091 0.000 1.218 643 L HN 0.504 nan 8.230 nan 0.000 0.424 644 D N 3.837 124.221 120.400 -0.026 0.000 2.473 644 D HA 0.140 4.778 4.640 -0.004 0.000 0.226 644 D C 0.276 176.565 176.300 -0.019 0.000 1.089 644 D CA -0.334 53.653 54.000 -0.021 0.000 0.883 644 D CB 0.379 41.176 40.800 -0.005 0.000 1.029 644 D HN 0.422 nan 8.370 nan 0.000 0.517 645 N N 2.078 120.762 118.700 -0.026 0.000 2.721 645 N HA -0.237 4.500 4.740 -0.004 0.000 0.249 645 N C 0.626 176.125 175.510 -0.019 0.000 1.072 645 N CA 0.903 53.940 53.050 -0.023 0.000 0.710 645 N CB -0.675 37.800 38.487 -0.019 0.000 0.993 645 N HN 0.448 nan 8.380 nan 0.000 0.547 646 A N -1.167 121.640 122.820 -0.023 0.000 2.169 646 A HA 0.085 4.403 4.320 -0.004 0.000 0.212 646 A C 1.783 179.357 177.584 -0.016 0.000 1.153 646 A CA 1.422 53.448 52.037 -0.017 0.000 0.756 646 A CB 0.001 18.986 19.000 -0.024 0.000 0.813 646 A HN 0.529 nan 8.150 nan 0.000 0.471 647 T N -3.331 111.211 114.554 -0.020 0.000 3.145 647 T HA 0.113 4.461 4.350 -0.004 0.000 0.281 647 T C 1.436 176.127 174.700 -0.015 0.000 1.003 647 T CA 0.727 62.817 62.100 -0.017 0.000 0.901 647 T CB -0.392 68.463 68.868 -0.022 0.000 1.112 647 T HN 0.433 nan 8.240 nan 0.000 0.535 648 S N 1.524 117.215 115.700 -0.015 0.000 2.419 648 S HA 0.052 4.520 4.470 -0.004 0.000 0.235 648 S C 2.073 176.664 174.600 -0.016 0.000 1.019 648 S CA 0.695 58.886 58.200 -0.016 0.000 0.982 648 S CB -0.566 62.625 63.200 -0.016 0.000 0.789 648 S HN 0.717 nan 8.310 nan 0.000 0.490 649 A N 0.522 123.333 122.820 -0.015 0.000 2.267 649 A HA 0.522 4.840 4.320 -0.004 0.000 0.213 649 A C 0.782 178.355 177.584 -0.019 0.000 1.192 649 A CA -0.407 51.620 52.037 -0.018 0.000 0.851 649 A CB -0.186 18.802 19.000 -0.020 0.000 0.881 649 A HN 0.494 nan 8.150 nan 0.000 0.494 650 L N 1.848 123.063 121.223 -0.013 0.000 2.426 650 L HA 0.173 4.511 4.340 -0.004 0.000 0.271 650 L C 0.293 177.156 176.870 -0.011 0.000 1.169 650 L CA -0.672 54.163 54.840 -0.009 0.000 0.836 650 L CB 0.466 42.524 42.059 -0.002 0.000 1.112 650 L HN 0.477 nan 8.230 nan 0.000 0.465 651 D N 1.777 122.172 120.400 -0.010 0.000 2.414 651 D HA 0.174 4.811 4.640 -0.004 0.000 0.251 651 D C 0.920 177.216 176.300 -0.006 0.000 1.252 651 D CA -0.005 53.989 54.000 -0.010 0.000 0.999 651 D CB 0.740 41.533 40.800 -0.011 0.000 1.093 651 D HN 0.507 nan 8.370 nan 0.000 0.515 652 A N 0.282 123.098 122.820 -0.007 0.000 1.865 652 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 652 A C 2.169 179.753 177.584 -0.002 0.000 1.191 652 A CA 2.416 54.449 52.037 -0.006 0.000 0.623 652 A CB -1.738 17.257 19.000 -0.008 0.000 0.826 652 A HN 0.699 nan 8.150 nan 0.000 0.444 653 G N -0.083 108.717 108.800 0.001 0.000 2.491 653 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.218 653 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.218 653 G C 1.423 176.331 174.900 0.013 0.000 1.180 653 G CA 1.233 46.337 45.100 0.007 0.000 0.774 653 G HN 0.549 nan 8.290 nan 0.000 0.562 654 N N 0.106 118.815 118.700 0.015 0.000 2.216 654 N HA -0.063 4.675 4.740 -0.004 0.000 0.183 654 N C 2.217 177.735 175.510 0.014 0.000 1.017 654 N CA 1.250 54.313 53.050 0.021 0.000 0.861 654 N CB -0.423 38.080 38.487 0.027 0.000 0.986 654 N HN 0.387 nan 8.380 nan 0.000 0.428 655 Q N 0.672 120.475 119.800 0.006 0.000 2.096 655 Q HA -0.019 4.319 4.340 -0.004 0.000 0.204 655 Q C 1.821 177.825 176.000 0.008 0.000 0.982 655 Q CA 1.116 56.920 55.803 0.002 0.000 0.850 655 Q CB -0.310 28.427 28.738 -0.003 0.000 0.901 655 Q HN 0.165 nan 8.270 nan 0.000 0.422 656 L N 0.175 121.403 121.223 0.008 0.000 2.046 656 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 656 L C 2.498 179.381 176.870 0.022 0.000 1.077 656 L CA 1.945 56.792 54.840 0.012 0.000 0.747 656 L CB -0.627 41.436 42.059 0.006 0.000 0.896 656 L HN 0.218 nan 8.230 nan 0.000 0.432 657 R N -0.912 119.600 120.500 0.020 0.000 2.081 657 R HA -0.133 4.204 4.340 -0.004 0.000 0.235 657 R C 2.177 178.488 176.300 0.019 0.000 1.131 657 R CA 1.503 57.617 56.100 0.024 0.000 0.960 657 R CB -0.201 30.115 30.300 0.027 0.000 0.856 657 R HN 0.199 nan 8.270 nan 0.000 0.436 658 V N 1.266 121.182 119.914 0.004 0.000 2.343 658 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 658 V C 2.455 178.527 176.094 -0.037 0.000 1.051 658 V CA 1.691 63.971 62.300 -0.033 0.000 1.036 658 V CB -0.478 31.318 31.823 -0.045 0.000 0.654 658 V HN 0.427 nan 8.190 nan 0.000 0.451 659 Q N -0.139 119.676 119.800 0.026 0.000 2.061 659 Q HA -0.209 4.129 4.340 -0.004 0.000 0.204 659 Q C 2.473 178.587 176.000 0.190 0.000 0.984 659 Q CA 1.625 57.510 55.803 0.137 0.000 0.846 659 Q CB -0.348 28.480 28.738 0.149 0.000 0.902 659 Q HN 0.605 nan 8.270 nan 0.000 0.421 660 R N 0.279 120.846 120.500 0.111 0.000 2.091 660 R HA -0.155 4.183 4.340 -0.004 0.000 0.238 660 R C 2.431 178.790 176.300 0.100 0.000 1.136 660 R CA 1.070 57.236 56.100 0.110 0.000 0.959 660 R CB -0.523 29.818 30.300 0.068 0.000 0.856 660 R HN 0.153 nan 8.270 nan 0.000 0.437 661 L N 1.290 122.542 121.223 0.050 0.000 1.989 661 L HA -0.182 4.155 4.340 -0.004 0.000 0.211 661 L C 2.081 178.957 176.870 0.011 0.000 1.071 661 L CA 1.722 56.592 54.840 0.050 0.000 0.749 661 L CB -0.419 41.643 42.059 0.004 0.000 0.890 661 L HN 0.131 nan 8.230 nan 0.000 0.431 662 L N -1.941 119.172 121.223 -0.183 0.000 2.046 662 L HA -0.232 4.106 4.340 -0.004 0.000 0.208 662 L C 2.242 178.994 176.870 -0.198 0.000 1.077 662 L CA 1.372 55.998 54.840 -0.357 0.000 0.747 662 L CB -0.618 41.083 42.059 -0.597 0.000 0.896 662 L HN 0.306 nan 8.230 nan 0.000 0.432 663 Y N -0.844 119.492 120.300 0.060 0.000 2.503 663 Y HA 0.004 4.552 4.550 -0.004 0.000 0.278 663 Y C 2.210 178.178 175.900 0.115 0.000 1.111 663 Y CA 0.394 58.556 58.100 0.104 0.000 1.270 663 Y CB 0.250 38.727 38.460 0.029 0.000 1.063 663 Y HN 0.155 nan 8.280 nan 0.000 0.548 664 E N -0.644 119.691 120.200 0.226 0.000 2.399 664 E HA 0.072 4.420 4.350 -0.004 0.000 0.205 664 E C 0.598 177.282 176.600 0.141 0.000 0.906 664 E CA 0.259 56.758 56.400 0.165 0.000 0.998 664 E CB 0.327 30.103 29.700 0.127 0.000 1.002 664 E HN 0.157 nan 8.360 nan 0.000 0.501 665 S N 1.586 117.387 115.700 0.167 0.000 2.564 665 S HA 0.114 4.581 4.470 -0.004 0.000 0.278 665 S C -1.978 172.699 174.600 0.127 0.000 1.333 665 S CA -1.226 57.069 58.200 0.157 0.000 1.048 665 S CB 1.168 64.511 63.200 0.238 0.000 0.900 665 S HN -0.205 nan 8.310 nan 0.000 0.505 666 P HA -0.124 nan 4.420 nan 0.000 0.220 666 P C 1.580 178.864 177.300 -0.026 0.000 1.148 666 P CA 1.037 64.152 63.100 0.025 0.000 0.803 666 P CB -0.014 31.690 31.700 0.006 0.000 0.782 667 E N -0.783 119.369 120.200 -0.080 0.000 2.106 667 E HA -0.186 4.161 4.350 -0.004 0.000 0.192 667 E C 1.511 177.871 176.600 -0.399 0.000 0.984 667 E CA 1.191 57.432 56.400 -0.266 0.000 0.806 667 E CB -1.263 28.218 29.700 -0.364 0.000 0.750 667 E HN 0.358 nan 8.360 nan 0.000 0.458 668 W N 1.241 122.530 121.300 -0.019 0.000 2.905 668 W HA 0.330 4.988 4.660 -0.003 0.000 0.251 668 W C 2.484 178.987 176.519 -0.028 0.000 1.305 668 W CA 0.477 57.803 57.345 -0.031 0.000 1.465 668 W CB 0.146 29.578 29.460 -0.046 0.000 1.122 668 W HN 0.179 nan 8.180 nan 0.000 0.659 669 A N 0.058 122.951 122.820 0.121 0.000 2.070 669 A HA -0.169 4.148 4.320 -0.004 0.000 0.220 669 A C 1.947 179.545 177.584 0.024 0.000 1.159 669 A CA 1.922 54.003 52.037 0.073 0.000 0.656 669 A CB -0.754 18.277 19.000 0.053 0.000 0.800 669 A HN 0.195 nan 8.150 nan 0.000 0.453 670 S N -1.736 113.959 115.700 -0.010 0.000 2.554 670 S HA 0.365 4.833 4.470 -0.004 0.000 0.226 670 S C 0.625 175.213 174.600 -0.020 0.000 0.980 670 S CA -0.639 57.546 58.200 -0.025 0.000 0.939 670 S CB 0.191 63.359 63.200 -0.053 0.000 0.832 670 S HN 0.496 nan 8.310 nan 0.000 0.486 671 R N 0.742 121.251 120.500 0.015 0.000 2.875 671 R HA 0.637 4.975 4.340 -0.004 0.000 0.251 671 R C -0.555 175.828 176.300 0.139 0.000 1.123 671 R CA -0.443 55.688 56.100 0.052 0.000 1.064 671 R CB 1.285 31.584 30.300 -0.000 0.000 1.205 671 R HN 0.251 nan 8.270 nan 0.000 0.503 672 T N -0.537 114.103 114.554 0.144 0.000 2.792 672 T HA 0.509 4.857 4.350 -0.004 0.000 0.280 672 T C -0.885 173.895 174.700 0.133 0.000 0.990 672 T CA -0.592 61.582 62.100 0.124 0.000 0.960 672 T CB 1.003 69.923 68.868 0.086 0.000 0.939 672 T HN 0.164 nan 8.240 nan 0.000 0.439 673 V N 5.823 125.789 119.914 0.086 0.000 2.487 673 V HA 0.578 4.696 4.120 -0.004 0.000 0.298 673 V C -0.528 175.563 176.094 -0.007 0.000 1.028 673 V CA -0.962 61.343 62.300 0.009 0.000 0.860 673 V CB 1.426 33.193 31.823 -0.094 0.000 0.991 673 V HN 0.898 nan 8.190 nan 0.000 0.427 674 L N 6.227 127.433 121.223 -0.029 0.000 2.280 674 L HA 0.648 4.986 4.340 -0.004 0.000 0.287 674 L C -0.808 176.019 176.870 -0.072 0.000 1.023 674 L CA -0.284 54.525 54.840 -0.052 0.000 0.819 674 L CB 1.276 43.301 42.059 -0.056 0.000 1.212 674 L HN 0.656 nan 8.230 nan 0.000 0.420 675 L N 6.963 128.142 121.223 -0.073 0.000 2.277 675 L HA 0.580 4.918 4.340 -0.004 0.000 0.284 675 L C -0.934 175.894 176.870 -0.071 0.000 1.028 675 L CA 0.047 54.844 54.840 -0.070 0.000 0.835 675 L CB 0.695 42.722 42.059 -0.054 0.000 1.215 675 L HN 0.532 nan 8.230 nan 0.000 0.425 676 I N 4.702 125.230 120.570 -0.070 0.000 2.321 676 I HA 0.513 4.680 4.170 -0.004 0.000 0.291 676 I C 0.182 176.267 176.117 -0.055 0.000 0.998 676 I CA -0.139 61.117 61.300 -0.073 0.000 1.227 676 I CB 1.529 39.486 38.000 -0.072 0.000 1.368 676 I HN 0.635 nan 8.210 nan 0.000 0.466 677 T N 4.042 118.565 114.554 -0.052 0.000 2.885 677 T HA 0.213 4.560 4.350 -0.004 0.000 0.322 677 T C -0.065 174.613 174.700 -0.037 0.000 1.387 677 T CA -0.482 61.595 62.100 -0.037 0.000 1.041 677 T CB 1.778 70.632 68.868 -0.024 0.000 1.287 677 T HN 0.520 nan 8.240 nan 0.000 0.491 678 Q N 1.346 121.127 119.800 -0.032 0.000 2.356 678 Q HA 0.175 4.512 4.340 -0.004 0.000 0.205 678 Q C 0.157 176.145 176.000 -0.019 0.000 0.901 678 Q CA 0.343 56.127 55.803 -0.030 0.000 0.938 678 Q CB 0.473 29.192 28.738 -0.031 0.000 1.081 678 Q HN 0.658 nan 8.270 nan 0.000 0.517 679 Q N 1.325 121.115 119.800 -0.016 0.000 2.452 679 Q HA 0.074 4.412 4.340 -0.004 0.000 0.230 679 Q C 0.620 176.617 176.000 -0.005 0.000 1.180 679 Q CA -0.286 55.509 55.803 -0.014 0.000 0.914 679 Q CB 0.553 29.282 28.738 -0.016 0.000 1.408 679 Q HN 0.051 nan 8.270 nan 0.000 0.520 680 L N 1.515 122.737 121.223 -0.003 0.000 2.187 680 L HA -0.254 4.083 4.340 -0.004 0.000 0.213 680 L C 2.449 179.322 176.870 0.006 0.000 1.100 680 L CA 1.934 56.786 54.840 0.020 0.000 0.765 680 L CB -0.914 41.139 42.059 -0.011 0.000 0.904 680 L HN 0.632 nan 8.230 nan 0.000 0.437 681 S N -1.015 114.670 115.700 -0.025 0.000 2.370 681 S HA -0.207 4.260 4.470 -0.004 0.000 0.226 681 S C 2.029 176.595 174.600 -0.056 0.000 1.033 681 S CA 1.257 59.423 58.200 -0.055 0.000 1.011 681 S CB -0.777 62.394 63.200 -0.049 0.000 0.852 681 S HN 0.452 nan 8.310 nan 0.000 0.457 682 L N 1.303 122.512 121.223 -0.024 0.000 2.083 682 L HA -0.001 4.336 4.340 -0.004 0.000 0.209 682 L C 3.182 180.058 176.870 0.009 0.000 1.083 682 L CA 1.130 55.966 54.840 -0.006 0.000 0.752 682 L CB -0.854 41.209 42.059 0.007 0.000 0.899 682 L HN 0.501 nan 8.230 nan 0.000 0.433 683 A N -0.435 122.401 122.820 0.026 0.000 2.067 683 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 683 A C 2.226 179.830 177.584 0.033 0.000 1.158 683 A CA 1.412 53.486 52.037 0.062 0.000 0.661 683 A CB -0.393 18.696 19.000 0.148 0.000 0.801 683 A HN 0.457 nan 8.150 nan 0.000 0.452 684 E N -0.399 119.766 120.200 -0.057 0.000 2.106 684 E HA -0.171 4.176 4.350 -0.004 0.000 0.192 684 E C 2.156 178.634 176.600 -0.204 0.000 0.984 684 E CA 0.963 57.222 56.400 -0.234 0.000 0.806 684 E CB -0.068 29.387 29.700 -0.409 0.000 0.750 684 E HN 0.596 nan 8.360 nan 0.000 0.458 685 R N 0.171 120.542 120.500 -0.215 0.000 2.275 685 R HA 0.148 4.486 4.340 -0.004 0.000 0.199 685 R C 0.166 176.276 176.300 -0.317 0.000 0.989 685 R CA 0.371 56.248 56.100 -0.372 0.000 1.016 685 R CB 0.094 29.996 30.300 -0.663 0.000 0.918 685 R HN 0.038 nan 8.270 nan 0.000 0.473 686 A N 0.370 123.154 122.820 -0.061 0.000 2.531 686 A HA -0.050 4.268 4.320 -0.004 0.000 0.236 686 A C -0.051 177.535 177.584 0.004 0.000 1.062 686 A CA 0.070 52.147 52.037 0.066 0.000 0.760 686 A CB 0.113 19.163 19.000 0.083 0.000 0.995 686 A HN 0.535 nan 8.150 nan 0.000 0.501 687 H N -0.293 118.905 119.070 0.213 0.000 2.423 687 H HA 0.034 4.588 4.556 -0.003 0.000 0.297 687 H C 0.517 175.961 175.328 0.194 0.000 1.075 687 H CA 2.218 58.369 56.048 0.172 0.000 1.342 687 H CB 0.038 29.901 29.762 0.168 0.000 1.395 687 H HN 0.837 nan 8.280 nan 0.000 0.530 688 H N -1.160 118.008 119.070 0.162 0.000 2.996 688 H HA 0.458 5.012 4.556 -0.003 0.000 0.368 688 H C -1.546 173.799 175.328 0.029 0.000 1.185 688 H CA -0.922 55.178 56.048 0.086 0.000 1.160 688 H CB 1.061 30.893 29.762 0.117 0.000 1.820 688 H HN -0.038 nan 8.280 nan 0.000 0.547 689 I N 5.038 125.295 120.570 -0.522 0.000 2.498 689 I HA 0.281 4.449 4.170 -0.004 0.000 0.290 689 I C -0.801 175.024 176.117 -0.486 0.000 1.032 689 I CA -0.733 60.336 61.300 -0.386 0.000 1.073 689 I CB 1.885 39.676 38.000 -0.349 0.000 1.251 689 I HN 0.301 nan 8.210 nan 0.000 0.426 690 L N 5.928 126.984 121.223 -0.279 0.000 2.280 690 L HA 0.416 4.754 4.340 -0.004 0.000 0.287 690 L C -0.806 176.016 176.870 -0.080 0.000 1.023 690 L CA -0.486 54.243 54.840 -0.184 0.000 0.819 690 L CB 1.314 43.219 42.059 -0.256 0.000 1.212 690 L HN 0.451 nan 8.230 nan 0.000 0.420 691 F N 4.795 124.686 119.950 -0.099 0.000 2.375 691 F HA 0.396 4.920 4.527 -0.005 0.000 0.362 691 F C -0.365 175.428 175.800 -0.011 0.000 1.129 691 F CA -0.522 57.466 58.000 -0.021 0.000 1.154 691 F CB 0.942 39.962 39.000 0.034 0.000 1.205 691 F HN 0.269 nan 8.300 nan 0.000 0.513 692 L N 7.093 128.165 121.223 -0.253 0.000 2.275 692 L HA 0.467 4.805 4.340 -0.004 0.000 0.288 692 L C -0.937 175.883 176.870 -0.083 0.000 1.046 692 L CA -0.185 54.594 54.840 -0.102 0.000 0.805 692 L CB 0.880 42.853 42.059 -0.144 0.000 1.193 692 L HN 0.620 nan 8.230 nan 0.000 0.426 693 K N 4.147 124.606 120.400 0.098 0.000 2.565 693 K HA 0.298 4.615 4.320 -0.004 0.000 0.249 693 K C -0.628 176.034 176.600 0.103 0.000 0.958 693 K CA -0.390 55.979 56.287 0.136 0.000 0.806 693 K CB 1.036 33.705 32.500 0.282 0.000 1.194 693 K HN 0.704 nan 8.250 nan 0.000 0.434 694 E N 2.263 122.509 120.200 0.077 0.000 2.328 694 E HA -0.274 4.074 4.350 -0.004 0.000 0.233 694 E C 0.384 177.032 176.600 0.080 0.000 1.219 694 E CA 0.771 57.214 56.400 0.072 0.000 0.717 694 E CB -1.450 28.293 29.700 0.071 0.000 1.210 694 E HN 1.140 nan 8.360 nan 0.000 0.381 695 G N -0.354 108.495 108.800 0.081 0.000 2.148 695 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.254 695 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.254 695 G C 0.115 175.087 174.900 0.119 0.000 0.981 695 G CA 0.635 45.796 45.100 0.102 0.000 0.670 695 G HN 1.102 nan 8.290 nan 0.000 0.528 696 S N -1.807 113.961 115.700 0.114 0.000 2.588 696 S HA 0.710 5.177 4.470 -0.004 0.000 0.275 696 S C -0.427 174.254 174.600 0.135 0.000 1.130 696 S CA -0.380 57.898 58.200 0.131 0.000 0.855 696 S CB 2.547 65.817 63.200 0.115 0.000 1.116 696 S HN 1.070 nan 8.310 nan 0.000 0.472 697 V N 2.532 122.537 119.914 0.152 0.000 2.415 697 V HA 0.095 4.212 4.120 -0.004 0.000 0.267 697 V C 1.623 177.808 176.094 0.152 0.000 1.042 697 V CA -0.177 62.215 62.300 0.153 0.000 1.000 697 V CB 0.019 31.941 31.823 0.166 0.000 1.015 697 V HN 1.180 nan 8.190 nan 0.000 0.478 698 C N 4.590 124.007 119.300 0.194 0.000 2.476 698 C HA 0.078 4.536 4.460 -0.004 0.000 0.278 698 C C 1.051 176.093 174.990 0.087 0.000 1.274 698 C CA 1.147 60.252 59.018 0.146 0.000 1.713 698 C CB -0.798 27.054 27.740 0.186 0.000 2.039 698 C HN 0.976 nan 8.230 nan 0.000 0.484 699 E N 0.164 120.428 120.200 0.106 0.000 2.437 699 E HA 0.516 4.864 4.350 -0.004 0.000 0.280 699 E C -1.787 174.843 176.600 0.050 0.000 1.044 699 E CA -0.662 55.767 56.400 0.048 0.000 0.826 699 E CB 1.025 30.710 29.700 -0.026 0.000 1.358 699 E HN 0.688 nan 8.360 nan 0.000 0.459 700 Q N 0.165 119.968 119.800 0.005 0.000 2.578 700 Q HA 0.735 5.073 4.340 -0.004 0.000 0.284 700 Q C -0.580 175.376 176.000 -0.075 0.000 0.960 700 Q CA -0.697 55.058 55.803 -0.079 0.000 0.809 700 Q CB 2.233 30.979 28.738 0.014 0.000 1.462 700 Q HN 1.077 nan 8.270 nan 0.000 0.392 701 G N 0.421 109.068 108.800 -0.256 0.000 2.352 701 G HA2 0.282 4.240 3.960 -0.004 0.000 0.283 701 G HA3 0.282 4.240 3.960 -0.004 0.000 0.283 701 G C -0.807 174.008 174.900 -0.141 0.000 1.308 701 G CA -0.234 44.835 45.100 -0.052 0.000 0.892 701 G HN 1.118 nan 8.290 nan 0.000 0.504 702 T N -2.714 111.829 114.554 -0.020 0.000 2.828 702 T HA 0.405 4.753 4.350 -0.004 0.000 0.290 702 T C 1.341 175.980 174.700 -0.102 0.000 1.019 702 T CA 1.028 63.115 62.100 -0.022 0.000 1.031 702 T CB 1.379 70.273 68.868 0.044 0.000 1.001 702 T HN 1.096 nan 8.240 nan 0.000 0.531 703 H N 1.108 120.089 119.070 -0.148 0.000 2.289 703 H HA -0.097 4.456 4.556 -0.004 0.000 0.294 703 H C 1.776 177.098 175.328 -0.010 0.000 1.095 703 H CA 2.369 58.354 56.048 -0.104 0.000 1.256 703 H CB -0.498 29.275 29.762 0.018 0.000 1.359 703 H HN 0.564 nan 8.280 nan 0.000 0.487 704 L N -0.124 121.086 121.223 -0.022 0.000 2.083 704 L HA -0.200 4.137 4.340 -0.004 0.000 0.209 704 L C 2.737 179.559 176.870 -0.080 0.000 1.083 704 L CA 1.503 56.308 54.840 -0.059 0.000 0.752 704 L CB -0.461 41.620 42.059 0.035 0.000 0.899 704 L HN 0.471 nan 8.230 nan 0.000 0.433 705 Q N -0.137 119.625 119.800 -0.063 0.000 2.050 705 Q HA -0.182 4.156 4.340 -0.004 0.000 0.202 705 Q C 2.372 178.324 176.000 -0.080 0.000 0.980 705 Q CA 1.334 57.105 55.803 -0.055 0.000 0.840 705 Q CB -0.143 28.576 28.738 -0.032 0.000 0.898 705 Q HN 0.499 nan 8.270 nan 0.000 0.424 706 L N -0.124 121.017 121.223 -0.138 0.000 2.141 706 L HA -0.152 4.185 4.340 -0.004 0.000 0.209 706 L C 2.379 179.236 176.870 -0.021 0.000 1.094 706 L CA 0.496 55.265 54.840 -0.119 0.000 0.763 706 L CB -0.315 41.553 42.059 -0.319 0.000 0.908 706 L HN 0.363 nan 8.230 nan 0.000 0.437 707 M N -0.694 118.861 119.600 -0.075 0.000 2.213 707 M HA -0.149 4.328 4.480 -0.004 0.000 0.263 707 M C 2.130 178.398 176.300 -0.053 0.000 1.062 707 M CA 1.482 56.737 55.300 -0.075 0.000 1.105 707 M CB -0.841 31.641 32.600 -0.198 0.000 1.385 707 M HN 0.198 nan 8.290 nan 0.000 0.417 708 E N 0.190 120.359 120.200 -0.053 0.000 2.158 708 E HA -0.140 4.208 4.350 -0.004 0.000 0.191 708 E C 1.942 178.525 176.600 -0.029 0.000 0.982 708 E CA 0.885 57.264 56.400 -0.035 0.000 0.823 708 E CB -0.316 29.367 29.700 -0.029 0.000 0.766 708 E HN 0.618 nan 8.360 nan 0.000 0.468 709 R N 0.407 120.888 120.500 -0.031 0.000 2.115 709 R HA -0.012 4.325 4.340 -0.004 0.000 0.230 709 R C 1.292 177.574 176.300 -0.031 0.000 1.111 709 R CA 1.404 57.487 56.100 -0.029 0.000 0.976 709 R CB -0.510 29.771 30.300 -0.032 0.000 0.870 709 R HN 0.053 nan 8.270 nan 0.000 0.445 710 G N -0.220 108.559 108.800 -0.033 0.000 2.289 710 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.280 710 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.280 710 G C 0.098 174.965 174.900 -0.054 0.000 1.089 710 G CA 0.021 45.097 45.100 -0.039 0.000 0.939 710 G HN 0.795 nan 8.290 nan 0.000 0.499 711 G N -1.662 107.095 108.800 -0.072 0.000 3.135 711 G HA2 0.446 4.403 3.960 -0.004 0.000 0.159 711 G HA3 0.446 4.403 3.960 -0.004 0.000 0.159 711 G C 1.364 176.152 174.900 -0.187 0.000 1.244 711 G CA 0.543 45.574 45.100 -0.115 0.000 0.965 711 G HN 0.669 nan 8.290 nan 0.000 0.599 712 C N -1.093 118.004 119.300 -0.339 0.000 2.425 712 C HA -0.010 4.447 4.460 -0.004 0.000 0.277 712 C C 2.304 176.911 174.990 -0.637 0.000 1.280 712 C CA 1.084 59.753 59.018 -0.581 0.000 1.744 712 C CB -1.200 25.925 27.740 -1.025 0.000 1.989 712 C HN 0.562 nan 8.230 nan 0.000 0.491 713 Y N 1.674 121.563 120.300 -0.686 0.000 2.145 713 Y HA -0.158 4.391 4.550 -0.002 0.000 0.286 713 Y C 2.840 178.680 175.900 -0.101 0.000 1.145 713 Y CA 1.881 59.831 58.100 -0.250 0.000 1.148 713 Y CB -0.525 37.880 38.460 -0.092 0.000 0.981 713 Y HN 0.128 nan 8.280 nan 0.000 0.507 714 R N -0.218 120.243 120.500 -0.065 0.000 2.081 714 R HA -0.156 4.182 4.340 -0.004 0.000 0.235 714 R C 2.240 178.457 176.300 -0.139 0.000 1.131 714 R CA 1.739 57.772 56.100 -0.112 0.000 0.960 714 R CB -0.421 29.851 30.300 -0.048 0.000 0.856 714 R HN 0.366 nan 8.270 nan 0.000 0.436 715 S N 0.905 116.530 115.700 -0.125 0.000 2.383 715 S HA -0.201 4.267 4.470 -0.004 0.000 0.229 715 S C 1.786 176.335 174.600 -0.084 0.000 1.030 715 S CA 1.623 59.767 58.200 -0.093 0.000 1.002 715 S CB -0.199 62.949 63.200 -0.086 0.000 0.829 715 S HN 0.396 nan 8.310 nan 0.000 0.467 716 M N 1.146 120.686 119.600 -0.099 0.000 2.132 716 M HA -0.073 4.404 4.480 -0.004 0.000 0.263 716 M C 1.871 178.097 176.300 -0.123 0.000 1.065 716 M CA 1.383 56.649 55.300 -0.058 0.000 1.122 716 M CB -0.214 32.417 32.600 0.051 0.000 1.365 716 M HN 0.144 nan 8.290 nan 0.000 0.411 717 V N 0.383 120.155 119.914 -0.237 0.000 2.427 717 V HA -0.243 3.875 4.120 -0.004 0.000 0.248 717 V C 1.998 178.031 176.094 -0.101 0.000 1.051 717 V CA 2.033 64.213 62.300 -0.200 0.000 1.048 717 V CB -0.743 30.919 31.823 -0.269 0.000 0.666 717 V HN 0.511 nan 8.190 nan 0.000 0.456 718 E N -0.017 120.128 120.200 -0.091 0.000 2.152 718 E HA -0.096 4.252 4.350 -0.004 0.000 0.192 718 E C 2.259 178.833 176.600 -0.042 0.000 0.983 718 E CA 1.147 57.514 56.400 -0.055 0.000 0.818 718 E CB -0.319 29.350 29.700 -0.051 0.000 0.758 718 E HN 0.580 nan 8.360 nan 0.000 0.467 719 A N 0.638 123.432 122.820 -0.043 0.000 1.902 719 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 719 A C 2.550 180.118 177.584 -0.026 0.000 1.181 719 A CA 1.904 53.924 52.037 -0.029 0.000 0.623 719 A CB -1.262 17.725 19.000 -0.022 0.000 0.818 719 A HN 0.322 nan 8.150 nan 0.000 0.443 720 L N -1.515 119.688 121.223 -0.033 0.000 2.201 720 L HA 0.485 4.823 4.340 -0.004 0.000 0.212 720 L C 1.719 178.574 176.870 -0.025 0.000 1.105 720 L CA 1.964 56.787 54.840 -0.028 0.000 0.775 720 L CB -2.118 39.920 42.059 -0.034 0.000 0.913 720 L HN 0.807 nan 8.230 nan 0.000 0.440 721 A N 0.000 122.804 122.820 -0.026 0.000 2.254 721 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 721 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 721 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 721 A HN 0.000 nan 8.150 nan 0.000 0.486