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 1jj7_1_A DATA FIRST_RESID 492 DATA SEQUENCE GLLTPLHLEG LVQFQDVSFA YPNRPDVLVL QGLTFTLRPG EVTALVGPNG DATA SEQUENCE SGKSTVAALL QNLYQPTGGQ LLLDGKPLPQ YEHRYLHRQV AAVGQEPQVF DATA SEQUENCE GRSLQENIAY GLTQKPTMEE ITAAAVKSGA HSFISGLPQG YDTEVDEAGS DATA SEQUENCE QLSGGQRQAV ALARALIRKP CVLILDDATS ALDANSQLQV EQLLYESPER DATA SEQUENCE YSRSVLLITQ HLSLVEQADH ILFLEGGAIR EGGTHQQLME KKGCYWAMVQ DATA SEQUENCE A 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 492 G HA2 0.000 nan 3.960 nan 0.000 0.244 492 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 492 G C 0.000 174.900 174.900 0.001 0.000 0.946 492 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 493 L N 1.153 122.366 121.223 -0.017 0.000 2.487 493 L HA 0.325 4.665 4.340 0.000 0.000 0.261 493 L C -0.547 176.300 176.870 -0.039 0.000 1.223 493 L CA -0.343 54.504 54.840 0.012 0.000 0.883 493 L CB 1.132 43.206 42.059 0.026 0.000 1.065 493 L HN 0.291 nan 8.230 nan 0.000 0.488 494 L N 1.414 122.604 121.223 -0.055 0.000 2.334 494 L HA 0.589 4.929 4.340 0.000 0.000 0.277 494 L C 0.301 177.067 176.870 -0.174 0.000 1.075 494 L CA -0.027 54.750 54.840 -0.105 0.000 0.804 494 L CB 1.657 43.587 42.059 -0.215 0.000 1.174 494 L HN 0.372 nan 8.230 nan 0.000 0.438 495 T N 1.374 115.707 114.554 -0.367 0.000 3.816 495 T HA 0.245 4.595 4.350 0.000 0.000 0.232 495 T C -2.358 172.046 174.700 -0.495 0.000 1.125 495 T CA -0.802 60.728 62.100 -0.950 0.000 1.609 495 T CB 0.530 68.980 68.868 -0.697 0.000 0.805 495 T HN 0.299 nan 8.240 nan 0.000 0.647 496 P HA 0.167 nan 4.420 nan 0.000 0.267 496 P C 1.090 178.443 177.300 0.087 0.000 1.200 496 P CA -0.573 62.543 63.100 0.026 0.000 0.772 496 P CB 0.703 32.487 31.700 0.141 0.000 0.855 497 L N 2.462 123.738 121.223 0.088 0.000 1.970 497 L HA -0.105 4.235 4.340 0.000 0.000 0.212 497 L C 0.938 177.931 176.870 0.205 0.000 1.071 497 L CA 1.995 56.909 54.840 0.123 0.000 0.751 497 L CB -0.973 41.143 42.059 0.095 0.000 0.889 497 L HN 0.463 nan 8.230 nan 0.000 0.432 498 H N -1.335 117.788 119.070 0.087 0.000 2.533 498 H HA 0.626 5.182 4.556 0.000 0.000 0.343 498 H C -1.442 173.944 175.328 0.097 0.000 1.160 498 H CA -0.925 55.171 56.048 0.080 0.000 1.218 498 H CB 1.256 31.050 29.762 0.053 0.000 1.566 498 H HN 0.091 nan 8.280 nan 0.000 0.522 499 L N 4.030 124.895 121.223 -0.597 0.000 2.482 499 L HA 0.240 4.580 4.340 0.000 0.000 0.269 499 L C 0.733 177.230 176.870 -0.620 0.000 0.967 499 L CA -0.029 54.554 54.840 -0.427 0.000 0.851 499 L CB 1.739 43.677 42.059 -0.202 0.000 1.242 499 L HN 0.876 nan 8.230 nan 0.000 0.404 500 E N 3.210 123.154 120.200 -0.425 0.000 2.110 500 E HA 0.030 4.380 4.350 0.000 0.000 0.193 500 E C 0.975 177.513 176.600 -0.103 0.000 0.988 500 E CA 0.832 57.111 56.400 -0.202 0.000 0.804 500 E CB 0.065 29.738 29.700 -0.045 0.000 0.745 500 E HN 0.992 nan 8.360 nan 0.000 0.458 501 G N 1.327 110.062 108.800 -0.109 0.000 2.140 501 G HA2 -0.232 3.728 3.960 0.000 0.000 0.211 501 G HA3 -0.232 3.728 3.960 0.000 0.000 0.211 501 G C -0.237 174.644 174.900 -0.031 0.000 1.013 501 G CA 0.032 45.084 45.100 -0.079 0.000 0.705 501 G HN 0.158 nan 8.290 nan 0.000 0.508 502 L N 1.441 122.653 121.223 -0.019 0.000 2.315 502 L HA 0.655 4.995 4.340 0.000 0.000 0.283 502 L C 0.246 177.116 176.870 0.000 0.000 1.089 502 L CA -0.479 54.365 54.840 0.007 0.000 0.833 502 L CB 1.301 43.369 42.059 0.015 0.000 1.170 502 L HN 0.076 nan 8.230 nan 0.000 0.442 503 V N 5.728 125.651 119.914 0.015 0.000 2.398 503 V HA 0.471 4.591 4.120 0.000 0.000 0.286 503 V C -0.317 175.773 176.094 -0.008 0.000 1.026 503 V CA -0.557 61.748 62.300 0.007 0.000 0.868 503 V CB 1.463 33.326 31.823 0.067 0.000 0.982 503 V HN 0.770 nan 8.190 nan 0.000 0.443 504 Q N 4.150 123.909 119.800 -0.068 0.000 2.309 504 Q HA 0.531 4.871 4.340 0.000 0.000 0.270 504 Q C -1.537 174.354 176.000 -0.183 0.000 1.023 504 Q CA -0.422 55.324 55.803 -0.094 0.000 0.758 504 Q CB 2.432 31.131 28.738 -0.065 0.000 1.247 504 Q HN 0.614 nan 8.270 nan 0.000 0.455 505 F N 2.162 121.832 119.950 -0.466 0.000 2.411 505 F HA 0.248 4.775 4.527 0.000 0.000 0.355 505 F C 0.304 175.956 175.800 -0.248 0.000 1.117 505 F CA -0.181 57.555 58.000 -0.439 0.000 1.139 505 F CB 1.286 39.785 39.000 -0.835 0.000 1.120 505 F HN 0.325 nan 8.300 nan 0.000 0.493 506 Q N 2.812 122.590 119.800 -0.037 0.000 2.454 506 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 506 Q C -0.798 175.220 176.000 0.030 0.000 1.034 506 Q CA -0.691 55.112 55.803 -0.001 0.000 0.736 506 Q CB 1.239 29.961 28.738 -0.027 0.000 1.210 506 Q HN 0.689 nan 8.270 nan 0.000 0.500 507 D N 0.926 121.368 120.400 0.070 0.000 2.689 507 D HA -0.165 4.475 4.640 0.000 0.000 0.237 507 D C -1.133 175.219 176.300 0.087 0.000 1.148 507 D CA 0.408 54.455 54.000 0.078 0.000 0.656 507 D CB -0.468 40.362 40.800 0.050 0.000 1.050 507 D HN 0.268 nan 8.370 nan 0.000 0.426 508 V N 1.141 121.136 119.914 0.135 0.000 2.508 508 V HA 0.429 4.549 4.120 0.000 0.000 0.281 508 V C 0.860 177.059 176.094 0.174 0.000 1.041 508 V CA 0.127 62.517 62.300 0.150 0.000 1.016 508 V CB 1.649 33.613 31.823 0.235 0.000 0.984 508 V HN 0.311 nan 8.190 nan 0.000 0.478 509 S N 4.530 120.320 115.700 0.150 0.000 2.568 509 S HA 0.832 5.302 4.470 0.000 0.000 0.293 509 S C -1.090 173.644 174.600 0.224 0.000 1.089 509 S CA -0.458 57.836 58.200 0.156 0.000 0.945 509 S CB 1.929 65.186 63.200 0.096 0.000 1.077 509 S HN 0.579 nan 8.310 nan 0.000 0.485 510 F N 1.259 121.210 119.950 0.002 0.000 2.635 510 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 510 F C -1.410 174.344 175.800 -0.075 0.000 1.119 510 F CA -0.413 57.553 58.000 -0.057 0.000 1.000 510 F CB 1.042 39.982 39.000 -0.100 0.000 1.278 510 F HN 0.684 nan 8.300 nan 0.000 0.446 511 A N 4.611 126.811 122.820 -1.033 0.000 2.374 511 A HA 0.654 4.974 4.320 0.000 0.000 0.305 511 A C -1.883 174.940 177.584 -1.269 0.000 1.053 511 A CA -0.523 51.048 52.037 -0.777 0.000 0.726 511 A CB 0.517 19.304 19.000 -0.354 0.000 1.229 511 A HN 0.697 nan 8.150 nan 0.000 0.431 512 Y N 2.411 122.216 120.300 -0.826 0.000 2.578 512 Y HA 0.147 4.697 4.550 0.000 0.000 0.339 512 Y C -1.243 174.450 175.900 -0.345 0.000 1.231 512 Y CA -0.418 57.339 58.100 -0.572 0.000 1.461 512 Y CB 0.307 38.614 38.460 -0.255 0.000 1.323 512 Y HN 0.580 nan 8.280 nan 0.000 0.590 513 P HA -0.173 nan 4.420 nan 0.000 0.218 513 P C 0.554 177.874 177.300 0.034 0.000 1.148 513 P CA 1.622 64.734 63.100 0.021 0.000 0.822 513 P CB 0.296 32.077 31.700 0.135 0.000 0.784 514 N N -1.145 117.594 118.700 0.065 0.000 2.398 514 N HA 0.000 4.740 4.740 0.000 0.000 0.188 514 N C 0.612 176.126 175.510 0.007 0.000 1.122 514 N CA 0.396 53.468 53.050 0.037 0.000 0.866 514 N CB 0.130 38.643 38.487 0.043 0.000 0.970 514 N HN 0.154 nan 8.380 nan 0.000 0.462 515 R N 0.346 120.844 120.500 -0.004 0.000 2.568 515 R HA 0.164 4.504 4.340 0.000 0.000 0.232 515 R C -2.272 174.001 176.300 -0.046 0.000 1.412 515 R CA -0.800 55.287 56.100 -0.021 0.000 1.492 515 R CB 0.627 30.914 30.300 -0.021 0.000 1.441 515 R HN -0.140 nan 8.270 nan 0.000 0.768 516 P HA -0.156 nan 4.420 nan 0.000 0.223 516 P C 0.445 177.701 177.300 -0.073 0.000 1.144 516 P CA 1.173 64.222 63.100 -0.086 0.000 0.783 516 P CB 0.146 31.811 31.700 -0.057 0.000 0.771 517 D N -1.480 118.891 120.400 -0.047 0.000 2.340 517 D HA 0.002 4.642 4.640 0.000 0.000 0.220 517 D C 0.032 176.314 176.300 -0.030 0.000 1.039 517 D CA 0.305 54.285 54.000 -0.034 0.000 0.866 517 D CB 0.095 40.882 40.800 -0.021 0.000 0.913 517 D HN 0.034 nan 8.370 nan 0.000 0.523 518 V N 1.953 121.844 119.914 -0.038 0.000 2.409 518 V HA 0.221 4.341 4.120 0.000 0.000 0.290 518 V C 0.106 176.183 176.094 -0.029 0.000 1.017 518 V CA -0.818 61.469 62.300 -0.021 0.000 0.841 518 V CB 1.899 33.718 31.823 -0.007 0.000 1.003 518 V HN 0.085 nan 8.190 nan 0.000 0.426 519 L N 5.245 126.458 121.223 -0.018 0.000 2.361 519 L HA 0.202 4.542 4.340 0.000 0.000 0.278 519 L C 1.309 178.205 176.870 0.044 0.000 1.113 519 L CA -0.075 54.760 54.840 -0.009 0.000 0.849 519 L CB 1.334 43.400 42.059 0.011 0.000 1.155 519 L HN 0.710 nan 8.230 nan 0.000 0.452 520 V N 1.816 121.781 119.914 0.085 0.000 3.307 520 V HA 0.207 4.327 4.120 0.000 0.000 0.253 520 V C 0.598 176.781 176.094 0.149 0.000 1.149 520 V CA 0.250 62.636 62.300 0.143 0.000 1.112 520 V CB -0.132 31.842 31.823 0.251 0.000 0.777 520 V HN 0.504 nan 8.190 nan 0.000 0.464 521 L N 1.581 122.905 121.223 0.168 0.000 2.356 521 L HA 0.621 4.961 4.340 0.000 0.000 0.277 521 L C -0.956 175.998 176.870 0.139 0.000 0.996 521 L CA -0.286 54.651 54.840 0.162 0.000 0.822 521 L CB 2.080 44.266 42.059 0.211 0.000 1.256 521 L HN 0.231 nan 8.230 nan 0.000 0.413 522 Q N 2.092 121.960 119.800 0.114 0.000 2.320 522 Q HA 0.377 4.717 4.340 0.000 0.000 0.268 522 Q C 0.509 176.570 176.000 0.101 0.000 1.023 522 Q CA -0.604 55.257 55.803 0.097 0.000 0.744 522 Q CB 2.148 30.930 28.738 0.073 0.000 1.246 522 Q HN 0.888 nan 8.270 nan 0.000 0.462 523 G N 3.194 112.057 108.800 0.105 0.000 2.393 523 G HA2 -0.274 3.686 3.960 0.000 0.000 0.299 523 G HA3 -0.274 3.686 3.960 0.000 0.000 0.299 523 G C -0.142 174.837 174.900 0.132 0.000 0.990 523 G CA 0.070 45.232 45.100 0.104 0.000 1.118 523 G HN 0.526 nan 8.290 nan 0.000 0.513 524 L N 0.457 121.790 121.223 0.183 0.000 2.360 524 L HA 0.451 4.791 4.340 0.000 0.000 0.276 524 L C 0.519 177.547 176.870 0.264 0.000 1.121 524 L CA 0.060 55.051 54.840 0.251 0.000 0.845 524 L CB 1.121 43.381 42.059 0.335 0.000 1.143 524 L HN 0.163 nan 8.230 nan 0.000 0.452 525 T N 4.659 119.372 114.554 0.266 0.000 2.906 525 T HA 0.666 5.016 4.350 0.000 0.000 0.302 525 T C -0.787 174.079 174.700 0.278 0.000 1.002 525 T CA -0.405 61.807 62.100 0.187 0.000 0.988 525 T CB 0.656 69.592 68.868 0.113 0.000 0.972 525 T HN 0.431 nan 8.240 nan 0.000 0.447 526 F N -0.554 119.427 119.950 0.052 0.000 2.770 526 F HA 0.761 5.288 4.527 0.000 0.000 0.313 526 F C -1.143 174.680 175.800 0.038 0.000 1.154 526 F CA -1.008 56.983 58.000 -0.014 0.000 0.923 526 F CB 0.892 39.834 39.000 -0.097 0.000 1.301 526 F HN 0.253 nan 8.300 nan 0.000 0.449 527 T N 2.755 117.384 114.554 0.125 0.000 2.876 527 T HA 0.711 5.061 4.350 0.000 0.000 0.289 527 T C -0.999 173.785 174.700 0.140 0.000 1.014 527 T CA -0.651 61.481 62.100 0.054 0.000 0.986 527 T CB 1.735 70.616 68.868 0.021 0.000 1.021 527 T HN 0.660 nan 8.240 nan 0.000 0.458 528 L N 3.220 124.521 121.223 0.130 0.000 2.325 528 L HA 0.600 4.940 4.340 0.000 0.000 0.281 528 L C 0.217 177.147 176.870 0.100 0.000 1.004 528 L CA -0.822 54.107 54.840 0.149 0.000 0.823 528 L CB 1.453 43.610 42.059 0.163 0.000 1.236 528 L HN 0.373 nan 8.230 nan 0.000 0.415 529 R N 3.009 123.575 120.500 0.110 0.000 2.664 529 R HA 0.517 4.857 4.340 0.000 0.000 0.286 529 R C -2.548 173.801 176.300 0.083 0.000 0.967 529 R CA -1.988 54.167 56.100 0.092 0.000 0.933 529 R CB 1.474 31.839 30.300 0.108 0.000 1.146 529 R HN 0.259 nan 8.270 nan 0.000 0.468 530 P HA -0.012 nan 4.420 nan 0.000 0.266 530 P C 0.470 177.822 177.300 0.087 0.000 1.195 530 P CA 0.838 63.980 63.100 0.070 0.000 0.768 530 P CB 0.612 32.363 31.700 0.084 0.000 0.838 531 G N 0.867 109.692 108.800 0.041 0.000 2.179 531 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 531 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 531 G C -0.054 174.832 174.900 -0.025 0.000 0.977 531 G CA -0.115 44.978 45.100 -0.011 0.000 0.641 531 G HN 0.565 nan 8.290 nan 0.000 0.533 532 E N -1.215 118.996 120.200 0.018 0.000 2.359 532 E HA 0.682 5.032 4.350 0.000 0.000 0.266 532 E C -0.840 175.781 176.600 0.035 0.000 0.920 532 E CA -0.977 55.450 56.400 0.045 0.000 0.788 532 E CB 2.890 32.659 29.700 0.115 0.000 1.279 532 E HN 0.137 nan 8.360 nan 0.000 0.438 533 V N 1.179 121.129 119.914 0.059 0.000 2.588 533 V HA 0.385 4.505 4.120 0.000 0.000 0.304 533 V C -0.556 175.595 176.094 0.096 0.000 1.042 533 V CA -0.613 61.715 62.300 0.046 0.000 0.877 533 V CB 2.082 33.917 31.823 0.020 0.000 0.996 533 V HN 0.665 nan 8.190 nan 0.000 0.425 534 T N 4.068 118.671 114.554 0.081 0.000 2.786 534 T HA 0.672 5.022 4.350 0.000 0.000 0.283 534 T C -0.015 174.690 174.700 0.009 0.000 0.992 534 T CA -0.220 61.927 62.100 0.077 0.000 0.954 534 T CB 1.450 70.362 68.868 0.073 0.000 0.934 534 T HN 0.922 nan 8.240 nan 0.000 0.440 535 A N 3.303 126.122 122.820 -0.001 0.000 2.301 535 A HA 0.736 5.056 4.320 0.000 0.000 0.298 535 A C -0.639 176.888 177.584 -0.094 0.000 1.185 535 A CA -0.561 51.460 52.037 -0.026 0.000 0.830 535 A CB 0.361 19.367 19.000 0.010 0.000 1.112 535 A HN 0.665 nan 8.150 nan 0.000 0.508 536 L N 4.459 125.612 121.223 -0.117 0.000 2.294 536 L HA 0.597 4.937 4.340 0.000 0.000 0.283 536 L C -0.149 176.623 176.870 -0.163 0.000 1.015 536 L CA -0.287 54.443 54.840 -0.182 0.000 0.831 536 L CB 1.270 43.204 42.059 -0.209 0.000 1.217 536 L HN 0.695 nan 8.230 nan 0.000 0.420 537 V N 2.123 121.920 119.914 -0.195 0.000 3.019 537 V HA 1.139 5.259 4.120 0.000 0.000 0.317 537 V C 0.058 175.832 176.094 -0.534 0.000 1.094 537 V CA -0.003 62.160 62.300 -0.230 0.000 1.000 537 V CB 1.315 33.107 31.823 -0.051 0.000 1.060 537 V HN 1.083 nan 8.190 nan 0.000 0.443 538 G N 1.274 109.753 108.800 -0.535 0.000 2.350 538 G HA2 0.422 4.382 3.960 0.000 0.000 0.305 538 G HA3 0.422 4.382 3.960 0.000 0.000 0.305 538 G C -3.560 171.162 174.900 -0.297 0.000 1.479 538 G CA -0.465 44.194 45.100 -0.735 0.000 0.949 538 G HN 0.791 nan 8.290 nan 0.000 0.651 539 P HA 0.172 nan 4.420 nan 0.000 0.271 539 P C 0.000 177.266 177.300 -0.057 0.000 1.233 539 P CA -0.548 62.521 63.100 -0.052 0.000 0.789 539 P CB 0.413 32.124 31.700 0.018 0.000 0.951 540 N N 0.740 119.420 118.700 -0.033 0.000 2.454 540 N HA 0.130 4.870 4.740 0.000 0.000 0.254 540 N C 1.417 176.917 175.510 -0.018 0.000 1.228 540 N CA 1.588 54.620 53.050 -0.029 0.000 0.900 540 N CB -0.014 38.461 38.487 -0.021 0.000 1.089 540 N HN 0.777 nan 8.380 nan 0.000 0.449 541 G N 0.389 109.181 108.800 -0.014 0.000 2.162 541 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 541 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 541 G C 0.897 175.802 174.900 0.008 0.000 0.976 541 G CA 0.743 45.844 45.100 0.001 0.000 0.655 541 G HN 0.663 nan 8.290 nan 0.000 0.533 542 S N -0.813 114.878 115.700 -0.014 0.000 2.527 542 S HA 0.415 4.885 4.470 0.000 0.000 0.222 542 S C 2.047 176.646 174.600 -0.001 0.000 0.985 542 S CA 1.292 59.482 58.200 -0.017 0.000 0.921 542 S CB 0.333 63.487 63.200 -0.077 0.000 0.772 542 S HN 2.332 nan 8.310 nan 0.000 0.529 543 G N 1.156 109.964 108.800 0.014 0.000 2.154 543 G HA2 -0.204 3.756 3.960 0.000 0.000 0.186 543 G HA3 -0.204 3.756 3.960 0.000 0.000 0.186 543 G C 0.650 175.561 174.900 0.018 0.000 1.000 543 G CA 0.163 45.293 45.100 0.050 0.000 0.664 543 G HN 0.464 nan 8.290 nan 0.000 0.513 544 K N 0.581 120.966 120.400 -0.026 0.000 2.026 544 K HA -0.002 4.318 4.320 0.000 0.000 0.208 544 K C 2.581 179.176 176.600 -0.008 0.000 1.048 544 K CA 1.674 57.930 56.287 -0.051 0.000 0.929 544 K CB -0.232 32.217 32.500 -0.085 0.000 0.713 544 K HN 0.285 nan 8.250 nan 0.000 0.439 545 S N 0.464 116.177 115.700 0.022 0.000 2.402 545 S HA -0.095 4.375 4.470 0.000 0.000 0.229 545 S C 1.923 176.579 174.600 0.093 0.000 1.021 545 S CA 1.433 59.664 58.200 0.052 0.000 0.974 545 S CB -0.241 62.996 63.200 0.062 0.000 0.800 545 S HN 0.335 nan 8.310 nan 0.000 0.484 546 T N 1.981 116.605 114.554 0.118 0.000 2.821 546 T HA -0.030 4.320 4.350 0.000 0.000 0.267 546 T C 1.933 176.648 174.700 0.025 0.000 1.046 546 T CA 0.964 63.130 62.100 0.111 0.000 1.139 546 T CB -0.331 68.643 68.868 0.178 0.000 0.871 546 T HN 0.191 nan 8.240 nan 0.000 0.454 547 V N 1.776 121.722 119.914 0.053 0.000 2.295 547 V HA -0.175 3.945 4.120 0.000 0.000 0.246 547 V C 2.901 179.074 176.094 0.132 0.000 1.049 547 V CA 1.739 64.097 62.300 0.097 0.000 1.024 547 V CB -1.187 30.636 31.823 -0.000 0.000 0.648 547 V HN 0.525 nan 8.190 nan 0.000 0.447 548 A N -0.108 122.758 122.820 0.077 0.000 1.933 548 A HA -0.118 4.202 4.320 0.000 0.000 0.218 548 A C 2.406 180.031 177.584 0.068 0.000 1.175 548 A CA 2.086 54.166 52.037 0.073 0.000 0.628 548 A CB -0.713 18.312 19.000 0.041 0.000 0.814 548 A HN 0.577 nan 8.150 nan 0.000 0.444 549 A N -0.223 122.639 122.820 0.070 0.000 1.898 549 A HA -0.007 4.313 4.320 0.000 0.000 0.216 549 A C 2.141 179.737 177.584 0.020 0.000 1.181 549 A CA 1.408 53.490 52.037 0.075 0.000 0.620 549 A CB -0.531 18.583 19.000 0.190 0.000 0.819 549 A HN 0.462 nan 8.150 nan 0.000 0.442 550 L N -1.073 120.131 121.223 -0.032 0.000 2.093 550 L HA -0.131 4.209 4.340 0.000 0.000 0.208 550 L C 2.456 179.304 176.870 -0.037 0.000 1.085 550 L CA 0.970 55.753 54.840 -0.094 0.000 0.755 550 L CB -0.591 41.382 42.059 -0.143 0.000 0.904 550 L HN 0.424 nan 8.230 nan 0.000 0.435 551 L N -0.065 121.200 121.223 0.071 0.000 2.353 551 L HA -0.180 4.160 4.340 0.000 0.000 0.220 551 L C 2.120 178.982 176.870 -0.013 0.000 1.133 551 L CA 1.639 56.514 54.840 0.058 0.000 0.798 551 L CB -0.509 41.661 42.059 0.185 0.000 0.922 551 L HN 0.278 nan 8.230 nan 0.000 0.445 552 Q N -1.199 118.589 119.800 -0.020 0.000 2.319 552 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 552 Q C 0.333 176.307 176.000 -0.043 0.000 0.896 552 Q CA 0.357 56.131 55.803 -0.048 0.000 0.942 552 Q CB 0.170 28.881 28.738 -0.046 0.000 1.083 552 Q HN 0.524 nan 8.270 nan 0.000 0.510 553 N N -0.202 118.470 118.700 -0.046 0.000 2.776 553 N HA -0.191 4.549 4.740 0.000 0.000 0.249 553 N C 0.033 175.502 175.510 -0.068 0.000 1.111 553 N CA 0.289 53.315 53.050 -0.041 0.000 0.711 553 N CB -1.206 37.280 38.487 -0.002 0.000 1.065 553 N HN 0.305 nan 8.380 nan 0.000 0.556 554 L N -1.588 119.561 121.223 -0.123 0.000 2.217 554 L HA 0.035 4.375 4.340 0.000 0.000 0.211 554 L C 0.240 176.796 176.870 -0.523 0.000 1.107 554 L CA 1.003 55.660 54.840 -0.306 0.000 0.783 554 L CB -0.148 41.706 42.059 -0.342 0.000 0.919 554 L HN 0.232 nan 8.230 nan 0.000 0.442 555 Y N -2.169 118.083 120.300 -0.080 0.000 2.644 555 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 555 Y C -0.330 175.517 175.900 -0.088 0.000 1.119 555 Y CA -1.286 56.782 58.100 -0.053 0.000 1.060 555 Y CB 1.123 39.500 38.460 -0.139 0.000 1.294 555 Y HN -0.231 nan 8.280 nan 0.000 0.472 556 Q N 1.401 121.333 119.800 0.221 0.000 2.309 556 Q HA 0.456 4.796 4.340 0.000 0.000 0.264 556 Q C -2.702 173.416 176.000 0.197 0.000 1.008 556 Q CA -2.395 53.480 55.803 0.121 0.000 0.853 556 Q CB 1.617 30.421 28.738 0.109 0.000 1.314 556 Q HN 0.283 nan 8.270 nan 0.000 0.448 557 P HA 0.029 nan 4.420 nan 0.000 0.267 557 P C 0.348 177.767 177.300 0.198 0.000 1.200 557 P CA 0.348 63.548 63.100 0.166 0.000 0.772 557 P CB 0.626 32.346 31.700 0.033 0.000 0.855 558 T N 0.029 114.714 114.554 0.218 0.000 2.978 558 T HA 0.180 4.530 4.350 0.000 0.000 0.262 558 T C 0.880 175.614 174.700 0.057 0.000 1.063 558 T CA 1.046 63.196 62.100 0.083 0.000 1.140 558 T CB -0.124 68.738 68.868 -0.010 0.000 0.886 558 T HN 0.629 nan 8.240 nan 0.000 0.470 559 G N -1.079 107.764 108.800 0.072 0.000 2.660 559 G HA2 0.565 4.525 3.960 0.000 0.000 0.294 559 G HA3 0.565 4.525 3.960 0.000 0.000 0.294 559 G C -0.194 174.734 174.900 0.047 0.000 1.369 559 G CA -0.061 45.068 45.100 0.048 0.000 0.912 559 G HN 0.480 nan 8.290 nan 0.000 0.479 560 G N -0.410 108.406 108.800 0.027 0.000 2.725 560 G HA2 0.207 4.167 3.960 0.000 0.000 0.220 560 G HA3 0.207 4.167 3.960 0.000 0.000 0.220 560 G C -0.714 174.173 174.900 -0.020 0.000 1.357 560 G CA -0.310 44.797 45.100 0.012 0.000 0.866 560 G HN 0.867 nan 8.290 nan 0.000 0.548 561 Q N -1.294 118.473 119.800 -0.054 0.000 2.421 561 Q HA 0.703 5.043 4.340 0.000 0.000 0.280 561 Q C -1.232 174.648 176.000 -0.201 0.000 1.085 561 Q CA -0.924 54.820 55.803 -0.099 0.000 0.807 561 Q CB 2.474 31.169 28.738 -0.073 0.000 1.405 561 Q HN 1.078 nan 8.270 nan 0.000 0.419 562 L N 2.478 123.545 121.223 -0.260 0.000 2.406 562 L HA 0.513 4.853 4.340 0.000 0.000 0.270 562 L C -1.804 174.914 176.870 -0.254 0.000 0.982 562 L CA -0.202 54.373 54.840 -0.442 0.000 0.843 562 L CB 1.135 42.799 42.059 -0.659 0.000 1.225 562 L HN 0.528 nan 8.230 nan 0.000 0.412 563 L N 4.887 125.991 121.223 -0.199 0.000 2.342 563 L HA 0.647 4.987 4.340 0.000 0.000 0.271 563 L C -1.038 175.804 176.870 -0.046 0.000 1.008 563 L CA -1.020 53.773 54.840 -0.078 0.000 0.818 563 L CB 2.051 44.081 42.059 -0.049 0.000 1.296 563 L HN 0.515 nan 8.230 nan 0.000 0.427 564 L N 2.074 123.327 121.223 0.050 0.000 2.342 564 L HA 0.493 4.833 4.340 0.000 0.000 0.276 564 L C -0.777 176.159 176.870 0.110 0.000 0.997 564 L CA 0.220 55.080 54.840 0.033 0.000 0.838 564 L CB 0.766 42.802 42.059 -0.038 0.000 1.224 564 L HN 0.573 nan 8.230 nan 0.000 0.416 565 D N 4.466 124.896 120.400 0.049 0.000 2.699 565 D HA -0.142 4.498 4.640 0.000 0.000 0.239 565 D C 1.205 177.552 176.300 0.078 0.000 1.136 565 D CA 1.796 55.835 54.000 0.065 0.000 0.668 565 D CB -1.108 39.744 40.800 0.086 0.000 1.060 565 D HN 1.274 nan 8.370 nan 0.000 0.429 566 G N -0.928 107.899 108.800 0.045 0.000 2.189 566 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 566 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 566 G C 0.338 175.246 174.900 0.015 0.000 0.975 566 G CA 0.953 46.067 45.100 0.023 0.000 0.644 566 G HN 0.539 nan 8.290 nan 0.000 0.537 567 K N 0.585 121.014 120.400 0.048 0.000 2.259 567 K HA 0.515 4.835 4.320 0.000 0.000 0.252 567 K C -2.881 173.729 176.600 0.017 0.000 0.936 567 K CA -2.333 53.944 56.287 -0.017 0.000 0.810 567 K CB 2.338 34.752 32.500 -0.145 0.000 1.143 567 K HN -0.096 nan 8.250 nan 0.000 0.427 568 P HA 0.008 nan 4.420 nan 0.000 0.268 568 P C 0.589 177.912 177.300 0.038 0.000 1.204 568 P CA 0.099 63.184 63.100 -0.026 0.000 0.768 568 P CB 0.493 32.162 31.700 -0.052 0.000 0.842 569 L N 5.324 126.602 121.223 0.091 0.000 2.051 569 L HA -0.200 4.140 4.340 0.000 0.000 0.214 569 L C -0.583 176.406 176.870 0.199 0.000 1.076 569 L CA 2.219 57.182 54.840 0.206 0.000 0.758 569 L CB -2.085 40.010 42.059 0.061 0.000 0.890 569 L HN 0.446 nan 8.230 nan 0.000 0.433 570 P HA -0.190 nan 4.420 nan 0.000 0.219 570 P C 1.390 178.704 177.300 0.024 0.000 1.146 570 P CA 1.182 64.314 63.100 0.053 0.000 0.808 570 P CB -0.035 31.675 31.700 0.016 0.000 0.779 571 Q N -2.329 117.429 119.800 -0.071 0.000 2.437 571 Q HA -0.105 4.235 4.340 0.000 0.000 0.210 571 Q C -0.055 175.816 176.000 -0.215 0.000 0.972 571 Q CA 0.632 56.324 55.803 -0.185 0.000 0.903 571 Q CB -0.237 28.313 28.738 -0.314 0.000 0.967 571 Q HN 0.376 nan 8.270 nan 0.000 0.486 572 Y N 0.779 121.122 120.300 0.072 0.000 2.320 572 Y HA 0.093 4.643 4.550 0.000 0.000 0.324 572 Y C 0.580 176.572 175.900 0.152 0.000 1.190 572 Y CA -1.029 57.154 58.100 0.139 0.000 1.215 572 Y CB 0.630 39.206 38.460 0.193 0.000 1.221 572 Y HN -0.121 nan 8.280 nan 0.000 0.486 573 E N 3.768 124.172 120.200 0.341 0.000 2.351 573 E HA -0.096 4.254 4.350 0.000 0.000 0.266 573 E C 1.164 177.945 176.600 0.302 0.000 1.031 573 E CA 0.047 56.608 56.400 0.269 0.000 0.911 573 E CB 0.271 30.079 29.700 0.180 0.000 0.986 573 E HN 0.908 nan 8.360 nan 0.000 0.446 574 H N 6.483 125.640 119.070 0.145 0.000 2.362 574 H HA -0.220 4.336 4.556 0.000 0.000 0.294 574 H C 1.170 176.577 175.328 0.132 0.000 1.113 574 H CA 2.050 58.172 56.048 0.124 0.000 1.253 574 H CB -0.093 29.717 29.762 0.080 0.000 1.363 574 H HN 0.481 nan 8.280 nan 0.000 0.494 575 R N -0.464 119.661 120.500 -0.624 0.000 2.075 575 R HA -0.139 4.201 4.340 0.000 0.000 0.232 575 R C 2.519 178.782 176.300 -0.061 0.000 1.126 575 R CA 1.446 57.296 56.100 -0.417 0.000 0.963 575 R CB -0.597 29.466 30.300 -0.395 0.000 0.858 575 R HN 0.349 nan 8.270 nan 0.000 0.435 576 Y N 1.414 121.664 120.300 -0.084 0.000 2.128 576 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 576 Y C 2.024 177.906 175.900 -0.030 0.000 1.154 576 Y CA 1.437 59.522 58.100 -0.026 0.000 1.149 576 Y CB -0.402 38.072 38.460 0.025 0.000 0.976 576 Y HN -0.010 nan 8.280 nan 0.000 0.505 577 L N -0.172 121.008 121.223 -0.072 0.000 2.083 577 L HA -0.215 4.125 4.340 0.000 0.000 0.209 577 L C 2.556 179.329 176.870 -0.162 0.000 1.083 577 L CA 2.160 56.876 54.840 -0.207 0.000 0.752 577 L CB -1.196 40.859 42.059 -0.007 0.000 0.899 577 L HN 0.419 nan 8.230 nan 0.000 0.433 578 H N -0.091 118.898 119.070 -0.134 0.000 2.489 578 H HA -0.082 4.474 4.556 0.000 0.000 0.293 578 H C 2.046 177.302 175.328 -0.121 0.000 1.066 578 H CA 1.390 57.379 56.048 -0.099 0.000 1.305 578 H CB 0.348 30.069 29.762 -0.069 0.000 1.386 578 H HN 0.419 nan 8.280 nan 0.000 0.551 579 R N -0.377 120.093 120.500 -0.049 0.000 2.075 579 R HA -0.013 4.327 4.340 0.000 0.000 0.220 579 R C 2.388 178.577 176.300 -0.185 0.000 1.118 579 R CA 0.444 56.495 56.100 -0.081 0.000 0.986 579 R CB 0.077 30.322 30.300 -0.092 0.000 0.884 579 R HN 0.268 nan 8.270 nan 0.000 0.439 580 Q N 0.559 120.160 119.800 -0.331 0.000 2.170 580 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 580 Q C 0.494 176.344 176.000 -0.249 0.000 0.976 580 Q CA 0.913 56.509 55.803 -0.345 0.000 0.858 580 Q CB 0.068 28.474 28.738 -0.553 0.000 0.907 580 Q HN 0.104 nan 8.270 nan 0.000 0.433 581 V N 0.983 120.751 119.914 -0.243 0.000 2.357 581 V HA 0.624 4.744 4.120 0.000 0.000 0.284 581 V C -0.395 175.579 176.094 -0.200 0.000 1.018 581 V CA -0.796 61.388 62.300 -0.194 0.000 0.841 581 V CB 1.282 32.994 31.823 -0.184 0.000 0.991 581 V HN 0.115 nan 8.190 nan 0.000 0.437 582 A N 4.153 126.887 122.820 -0.143 0.000 2.342 582 A HA 0.974 5.294 4.320 0.000 0.000 0.323 582 A C -0.156 177.376 177.584 -0.087 0.000 1.125 582 A CA -0.367 51.593 52.037 -0.128 0.000 0.785 582 A CB 1.563 20.517 19.000 -0.077 0.000 1.221 582 A HN 1.313 nan 8.150 nan 0.000 0.463 583 A N 1.764 124.536 122.820 -0.081 0.000 2.371 583 A HA 0.714 5.034 4.320 0.000 0.000 0.311 583 A C -0.888 176.686 177.584 -0.018 0.000 1.068 583 A CA -0.469 51.542 52.037 -0.043 0.000 0.744 583 A CB 1.340 20.315 19.000 -0.041 0.000 1.239 583 A HN 1.270 nan 8.150 nan 0.000 0.435 584 V N 1.598 121.508 119.914 -0.008 0.000 2.555 584 V HA 0.815 4.935 4.120 0.000 0.000 0.302 584 V C 0.767 176.860 176.094 -0.001 0.000 1.038 584 V CA 0.048 62.349 62.300 0.002 0.000 0.887 584 V CB 1.396 33.223 31.823 0.007 0.000 0.991 584 V HN 1.221 nan 8.190 nan 0.000 0.434 585 G N 1.580 110.380 108.800 -0.001 0.000 3.016 585 G HA2 0.467 4.427 3.960 0.000 0.000 0.270 585 G HA3 0.467 4.427 3.960 0.000 0.000 0.270 585 G C 0.165 175.059 174.900 -0.010 0.000 1.352 585 G CA -0.272 44.826 45.100 -0.003 0.000 1.060 585 G HN 0.527 nan 8.290 nan 0.000 0.538 586 Q N -0.831 118.962 119.800 -0.012 0.000 2.050 586 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 586 Q C 0.674 176.660 176.000 -0.022 0.000 0.980 586 Q CA 1.466 57.258 55.803 -0.018 0.000 0.840 586 Q CB -0.006 28.720 28.738 -0.019 0.000 0.898 586 Q HN 0.464 nan 8.270 nan 0.000 0.424 587 E N 0.750 120.936 120.200 -0.023 0.000 2.101 587 E HA 0.304 4.654 4.350 0.000 0.000 0.260 587 E C -2.442 174.132 176.600 -0.044 0.000 0.897 587 E CA -2.443 53.936 56.400 -0.035 0.000 0.744 587 E CB 0.993 30.673 29.700 -0.033 0.000 1.140 587 E HN 0.123 nan 8.360 nan 0.000 0.419 588 P HA 0.019 nan 4.420 nan 0.000 0.268 588 P C -1.080 176.143 177.300 -0.128 0.000 1.205 588 P CA -0.162 62.897 63.100 -0.069 0.000 0.771 588 P CB 0.495 32.161 31.700 -0.058 0.000 0.858 589 Q N 2.308 122.006 119.800 -0.170 0.000 2.322 589 Q HA 0.370 4.710 4.340 0.000 0.000 0.256 589 Q C -1.161 174.476 176.000 -0.606 0.000 0.960 589 Q CA -0.496 55.108 55.803 -0.331 0.000 0.934 589 Q CB 0.533 29.103 28.738 -0.280 0.000 1.200 589 Q HN 0.203 nan 8.270 nan 0.000 0.435 590 V N 4.423 123.951 119.914 -0.643 0.000 2.994 590 V HA 0.594 4.714 4.120 0.000 0.000 0.318 590 V C -0.548 174.973 176.094 -0.955 0.000 1.085 590 V CA -0.631 61.258 62.300 -0.684 0.000 0.998 590 V CB 1.513 33.170 31.823 -0.277 0.000 1.063 590 V HN 0.681 nan 8.190 nan 0.000 0.447 591 F N -0.409 119.464 119.950 -0.128 0.000 2.639 591 F HA 0.664 5.191 4.527 0.000 0.000 0.339 591 F C 1.295 177.063 175.800 -0.053 0.000 1.071 591 F CA -0.679 57.246 58.000 -0.124 0.000 0.994 591 F CB 1.353 40.230 39.000 -0.204 0.000 1.341 591 F HN 0.527 nan 8.300 nan 0.000 0.498 592 G N 0.121 109.024 108.800 0.173 0.000 3.327 592 G HA2 0.222 4.182 3.960 0.000 0.000 0.240 592 G HA3 0.222 4.182 3.960 0.000 0.000 0.240 592 G C 0.410 175.371 174.900 0.103 0.000 1.222 592 G CA -0.214 44.946 45.100 0.100 0.000 0.871 592 G HN 0.375 nan 8.290 nan 0.000 0.525 593 R N -0.034 120.548 120.500 0.137 0.000 2.601 593 R HA 0.582 4.922 4.340 0.000 0.000 0.220 593 R C 0.661 177.020 176.300 0.098 0.000 1.329 593 R CA -0.295 55.870 56.100 0.108 0.000 1.043 593 R CB 0.073 30.440 30.300 0.112 0.000 1.807 593 R HN 0.209 nan 8.270 nan 0.000 0.537 594 S N -0.494 115.261 115.700 0.091 0.000 2.693 594 S HA 0.204 4.674 4.470 0.000 0.000 0.276 594 S C 1.402 176.063 174.600 0.102 0.000 1.192 594 S CA -0.790 57.460 58.200 0.084 0.000 0.994 594 S CB 0.627 63.873 63.200 0.077 0.000 1.012 594 S HN 0.514 nan 8.310 nan 0.000 0.550 595 L N 0.652 121.925 121.223 0.083 0.000 2.042 595 L HA -0.186 4.154 4.340 0.000 0.000 0.210 595 L C 3.092 180.045 176.870 0.139 0.000 1.076 595 L CA 2.014 56.900 54.840 0.077 0.000 0.749 595 L CB -0.663 41.373 42.059 -0.038 0.000 0.893 595 L HN 0.910 nan 8.230 nan 0.000 0.432 596 Q N 0.536 120.444 119.800 0.180 0.000 2.084 596 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 596 Q C 1.913 177.997 176.000 0.140 0.000 0.978 596 Q CA 1.832 57.759 55.803 0.206 0.000 0.844 596 Q CB 0.007 28.848 28.738 0.173 0.000 0.898 596 Q HN 0.552 nan 8.270 nan 0.000 0.426 597 E N 0.155 120.426 120.200 0.118 0.000 2.152 597 E HA -0.131 4.219 4.350 0.000 0.000 0.192 597 E C 1.922 178.603 176.600 0.134 0.000 0.983 597 E CA 0.595 57.056 56.400 0.102 0.000 0.818 597 E CB -0.063 29.688 29.700 0.085 0.000 0.758 597 E HN 0.380 nan 8.360 nan 0.000 0.467 598 N N 1.064 119.867 118.700 0.171 0.000 2.188 598 N HA -0.106 4.634 4.740 0.000 0.000 0.184 598 N C 1.714 177.372 175.510 0.246 0.000 1.018 598 N CA 0.952 54.153 53.050 0.252 0.000 0.858 598 N CB 0.094 38.728 38.487 0.245 0.000 0.989 598 N HN 0.186 nan 8.380 nan 0.000 0.426 599 I N 0.329 121.014 120.570 0.192 0.000 2.617 599 I HA -0.076 4.094 4.170 0.000 0.000 0.256 599 I C 1.934 178.140 176.117 0.148 0.000 1.167 599 I CA 0.463 61.868 61.300 0.175 0.000 1.469 599 I CB -0.066 38.036 38.000 0.169 0.000 1.098 599 I HN 0.036 nan 8.210 nan 0.000 0.436 600 A N -0.283 122.612 122.820 0.125 0.000 2.218 600 A HA -0.053 4.267 4.320 0.000 0.000 0.209 600 A C 0.858 178.473 177.584 0.052 0.000 1.168 600 A CA -0.216 51.865 52.037 0.073 0.000 0.804 600 A CB -0.484 18.542 19.000 0.044 0.000 0.834 600 A HN 0.383 nan 8.150 nan 0.000 0.482 601 Y N 1.206 121.465 120.300 -0.068 0.000 2.895 601 Y HA 0.233 4.783 4.550 0.000 0.000 0.334 601 Y C 1.259 177.086 175.900 -0.122 0.000 1.261 601 Y CA 1.041 59.027 58.100 -0.190 0.000 1.560 601 Y CB 0.101 38.304 38.460 -0.428 0.000 1.253 601 Y HN 0.606 nan 8.280 nan 0.000 0.582 602 G N 6.105 114.475 108.800 -0.717 0.000 2.326 602 G HA2 -0.214 3.746 3.960 0.000 0.000 0.286 602 G HA3 -0.214 3.746 3.960 0.000 0.000 0.286 602 G C -1.039 173.742 174.900 -0.198 0.000 1.096 602 G CA 0.081 44.895 45.100 -0.477 0.000 1.003 602 G HN 0.718 nan 8.290 nan 0.000 0.503 603 L N -0.076 121.039 121.223 -0.180 0.000 2.410 603 L HA 0.461 4.801 4.340 0.000 0.000 0.270 603 L C 1.772 178.587 176.870 -0.091 0.000 0.983 603 L CA -0.428 54.356 54.840 -0.094 0.000 0.822 603 L CB 1.951 43.978 42.059 -0.054 0.000 1.285 603 L HN 0.379 nan 8.230 nan 0.000 0.409 604 T N -1.651 112.865 114.554 -0.063 0.000 3.051 604 T HA 0.004 4.354 4.350 0.000 0.000 0.269 604 T C 0.566 175.242 174.700 -0.039 0.000 1.127 604 T CA 0.680 62.750 62.100 -0.050 0.000 1.107 604 T CB 0.017 68.868 68.868 -0.027 0.000 0.898 604 T HN 0.408 nan 8.240 nan 0.000 0.517 605 Q N 0.916 120.695 119.800 -0.035 0.000 2.290 605 Q HA 0.389 4.729 4.340 0.000 0.000 0.269 605 Q C -1.039 174.944 176.000 -0.028 0.000 1.016 605 Q CA -0.405 55.382 55.803 -0.026 0.000 0.754 605 Q CB 2.287 31.016 28.738 -0.015 0.000 1.247 605 Q HN 0.382 nan 8.270 nan 0.000 0.451 606 K N 3.523 123.906 120.400 -0.029 0.000 2.419 606 K HA 0.117 4.437 4.320 0.000 0.000 0.282 606 K C -1.961 174.629 176.600 -0.018 0.000 1.056 606 K CA -0.827 55.445 56.287 -0.025 0.000 1.035 606 K CB 0.268 32.754 32.500 -0.024 0.000 0.921 606 K HN 0.284 nan 8.250 nan 0.000 0.472 607 P HA 0.015 nan 4.420 nan 0.000 0.293 607 P C -0.532 176.757 177.300 -0.018 0.000 1.285 607 P CA -0.199 62.893 63.100 -0.012 0.000 0.775 607 P CB 0.463 32.160 31.700 -0.005 0.000 1.351 608 T N -0.252 114.287 114.554 -0.025 0.000 2.887 608 T HA 0.219 4.569 4.350 0.000 0.000 0.288 608 T C 0.807 175.473 174.700 -0.056 0.000 1.021 608 T CA -0.310 61.769 62.100 -0.036 0.000 1.000 608 T CB 1.073 69.920 68.868 -0.034 0.000 1.034 608 T HN 0.170 nan 8.240 nan 0.000 0.467 609 M N 1.560 121.116 119.600 -0.073 0.000 2.195 609 M HA -0.074 4.406 4.480 0.000 0.000 0.260 609 M C 1.669 177.881 176.300 -0.148 0.000 1.066 609 M CA 1.724 56.949 55.300 -0.126 0.000 1.089 609 M CB -0.563 31.961 32.600 -0.127 0.000 1.377 609 M HN 0.607 nan 8.290 nan 0.000 0.411 610 E N -0.181 119.958 120.200 -0.101 0.000 2.106 610 E HA -0.152 4.198 4.350 0.000 0.000 0.192 610 E C 1.927 178.477 176.600 -0.083 0.000 0.984 610 E CA 1.585 57.929 56.400 -0.094 0.000 0.806 610 E CB -0.183 29.478 29.700 -0.065 0.000 0.750 610 E HN 0.637 nan 8.360 nan 0.000 0.458 611 E N 0.043 120.207 120.200 -0.061 0.000 2.072 611 E HA -0.082 4.268 4.350 0.000 0.000 0.190 611 E C 2.155 178.735 176.600 -0.032 0.000 0.982 611 E CA 0.672 57.049 56.400 -0.039 0.000 0.803 611 E CB -0.097 29.589 29.700 -0.023 0.000 0.755 611 E HN 0.257 nan 8.360 nan 0.000 0.453 612 I N 1.345 121.889 120.570 -0.044 0.000 2.163 612 I HA -0.263 3.907 4.170 0.000 0.000 0.243 612 I C 2.404 178.512 176.117 -0.015 0.000 1.085 612 I CA 1.258 62.548 61.300 -0.016 0.000 1.347 612 I CB -0.463 37.513 38.000 -0.040 0.000 1.044 612 I HN 0.106 nan 8.210 nan 0.000 0.408 613 T N 0.776 115.244 114.554 -0.143 0.000 2.746 613 T HA -0.153 4.197 4.350 0.000 0.000 0.267 613 T C 2.042 176.712 174.700 -0.051 0.000 1.039 613 T CA 1.445 63.465 62.100 -0.134 0.000 1.142 613 T CB -0.305 68.417 68.868 -0.242 0.000 0.866 613 T HN 0.487 nan 8.240 nan 0.000 0.444 614 A N 1.463 124.243 122.820 -0.067 0.000 1.902 614 A HA 0.153 4.473 4.320 0.000 0.000 0.217 614 A C 2.658 180.239 177.584 -0.005 0.000 1.181 614 A CA 1.830 53.835 52.037 -0.053 0.000 0.623 614 A CB -1.127 17.846 19.000 -0.045 0.000 0.818 614 A HN 0.504 nan 8.150 nan 0.000 0.443 615 A N -0.150 122.683 122.820 0.023 0.000 1.902 615 A HA 0.135 4.455 4.320 0.000 0.000 0.217 615 A C 2.481 180.112 177.584 0.078 0.000 1.181 615 A CA 2.154 54.220 52.037 0.047 0.000 0.623 615 A CB -0.967 18.069 19.000 0.059 0.000 0.818 615 A HN 1.080 nan 8.150 nan 0.000 0.443 616 A N -0.756 122.140 122.820 0.127 0.000 1.969 616 A HA 0.086 4.406 4.320 0.000 0.000 0.218 616 A C 2.189 179.861 177.584 0.148 0.000 1.169 616 A CA 1.572 53.712 52.037 0.171 0.000 0.635 616 A CB -0.711 18.479 19.000 0.316 0.000 0.810 616 A HN 0.354 nan 8.150 nan 0.000 0.445 617 V N 0.152 120.120 119.914 0.090 0.000 2.358 617 V HA -0.247 3.873 4.120 0.000 0.000 0.246 617 V C 2.366 178.484 176.094 0.039 0.000 1.047 617 V CA 2.326 64.647 62.300 0.036 0.000 1.035 617 V CB -0.607 31.156 31.823 -0.100 0.000 0.658 617 V HN 0.553 nan 8.190 nan 0.000 0.452 618 K N 0.885 121.301 120.400 0.027 0.000 2.217 618 K HA -0.086 4.234 4.320 0.000 0.000 0.202 618 K C 2.158 178.779 176.600 0.035 0.000 1.051 618 K CA 1.514 57.814 56.287 0.022 0.000 0.952 618 K CB -0.238 32.268 32.500 0.010 0.000 0.736 618 K HN 0.617 nan 8.250 nan 0.000 0.453 619 S N -0.560 115.174 115.700 0.056 0.000 2.558 619 S HA 0.107 4.577 4.470 0.000 0.000 0.217 619 S C 1.367 176.015 174.600 0.081 0.000 0.975 619 S CA 0.312 58.550 58.200 0.064 0.000 0.912 619 S CB 0.293 63.539 63.200 0.077 0.000 0.776 619 S HN 0.395 nan 8.310 nan 0.000 0.526 620 G N 0.418 109.273 108.800 0.090 0.000 2.137 620 G HA2 -0.148 3.812 3.960 0.000 0.000 0.237 620 G HA3 -0.148 3.812 3.960 0.000 0.000 0.237 620 G C 0.706 175.701 174.900 0.157 0.000 1.002 620 G CA 0.084 45.248 45.100 0.107 0.000 0.702 620 G HN 1.135 nan 8.290 nan 0.000 0.515 621 A N -0.824 122.082 122.820 0.142 0.000 1.973 621 A HA 0.383 4.703 4.320 0.000 0.000 0.210 621 A C 1.572 179.030 177.584 -0.210 0.000 1.200 621 A CA 1.667 53.765 52.037 0.102 0.000 0.707 621 A CB -0.369 18.684 19.000 0.088 0.000 0.862 621 A HN 0.968 nan 8.150 nan 0.000 0.461 622 H N 0.670 119.665 119.070 -0.124 0.000 2.325 622 H HA -0.202 4.354 4.556 0.000 0.000 0.293 622 H C 2.368 177.597 175.328 -0.166 0.000 1.106 622 H CA 2.459 58.448 56.048 -0.099 0.000 1.247 622 H CB -0.228 29.567 29.762 0.055 0.000 1.359 622 H HN 0.410 nan 8.280 nan 0.000 0.488 623 S N -0.754 114.901 115.700 -0.076 0.000 2.359 623 S HA -0.228 4.242 4.470 0.000 0.000 0.222 623 S C 2.178 176.696 174.600 -0.137 0.000 1.038 623 S CA 1.845 60.001 58.200 -0.073 0.000 1.051 623 S CB -0.791 62.450 63.200 0.067 0.000 0.944 623 S HN 0.590 nan 8.310 nan 0.000 0.433 624 F N 1.267 121.159 119.950 -0.096 0.000 2.234 624 F HA 0.160 4.687 4.527 0.000 0.000 0.299 624 F C 1.839 177.545 175.800 -0.157 0.000 1.087 624 F CA 0.852 58.791 58.000 -0.102 0.000 1.340 624 F CB -0.722 38.232 39.000 -0.076 0.000 1.031 624 F HN 0.221 nan 8.300 nan 0.000 0.500 625 I N 0.232 120.061 120.570 -1.235 0.000 2.315 625 I HA -0.238 3.932 4.170 0.000 0.000 0.248 625 I C 2.438 178.220 176.117 -0.559 0.000 1.117 625 I CA 1.299 61.968 61.300 -1.052 0.000 1.404 625 I CB -0.679 36.482 38.000 -1.397 0.000 1.071 625 I HN 0.208 nan 8.210 nan 0.000 0.419 626 S N 0.787 116.183 115.700 -0.508 0.000 2.355 626 S HA -0.099 4.371 4.470 0.000 0.000 0.222 626 S C 1.916 176.426 174.600 -0.150 0.000 1.031 626 S CA 1.393 59.412 58.200 -0.302 0.000 0.993 626 S CB -0.614 62.354 63.200 -0.386 0.000 0.859 626 S HN 0.604 nan 8.310 nan 0.000 0.453 627 G N 0.701 109.430 108.800 -0.119 0.000 3.094 627 G HA2 0.232 4.192 3.960 0.000 0.000 0.208 627 G HA3 0.232 4.192 3.960 0.000 0.000 0.208 627 G C -0.050 174.836 174.900 -0.023 0.000 1.189 627 G CA -0.073 45.001 45.100 -0.043 0.000 0.856 627 G HN 0.307 nan 8.290 nan 0.000 0.510 628 L N 0.675 121.868 121.223 -0.049 0.000 2.287 628 L HA 0.506 4.846 4.340 0.000 0.000 0.287 628 L C -2.344 174.515 176.870 -0.019 0.000 1.022 628 L CA -2.341 52.487 54.840 -0.020 0.000 0.814 628 L CB 1.897 43.938 42.059 -0.029 0.000 1.217 628 L HN -0.223 nan 8.230 nan 0.000 0.420 629 P HA 0.077 nan 4.420 nan 0.000 0.258 629 P C -0.595 176.708 177.300 0.004 0.000 1.187 629 P CA 0.473 63.574 63.100 0.003 0.000 0.767 629 P CB 0.487 32.191 31.700 0.007 0.000 0.770 630 Q N 1.529 121.334 119.800 0.009 0.000 2.406 630 Q HA -0.172 4.168 4.340 0.000 0.000 0.164 630 Q C 1.180 177.195 176.000 0.024 0.000 0.570 630 Q CA 1.405 57.219 55.803 0.019 0.000 1.324 630 Q CB -2.463 26.287 28.738 0.019 0.000 1.119 630 Q HN 0.726 nan 8.270 nan 0.000 1.026 631 G N 0.583 109.381 108.800 -0.003 0.000 2.698 631 G HA2 -0.440 3.520 3.960 0.000 0.000 0.337 631 G HA3 -0.440 3.520 3.960 0.000 0.000 0.337 631 G C 0.544 175.407 174.900 -0.062 0.000 1.286 631 G CA 1.243 46.325 45.100 -0.030 0.000 1.000 631 G HN 0.298 nan 8.290 nan 0.000 0.547 632 Y N 1.592 121.857 120.300 -0.059 0.000 2.509 632 Y HA 0.061 4.611 4.550 0.000 0.000 0.293 632 Y C 2.791 178.687 175.900 -0.006 0.000 1.133 632 Y CA 1.535 59.613 58.100 -0.037 0.000 1.283 632 Y CB 0.050 38.496 38.460 -0.023 0.000 1.001 632 Y HN 0.351 nan 8.280 nan 0.000 0.555 633 D N -0.704 119.777 120.400 0.134 0.000 2.317 633 D HA -0.050 4.590 4.640 0.000 0.000 0.211 633 D C 0.469 176.803 176.300 0.056 0.000 0.966 633 D CA 0.565 54.616 54.000 0.086 0.000 0.876 633 D CB -0.260 40.578 40.800 0.065 0.000 0.927 633 D HN 0.165 nan 8.370 nan 0.000 0.519 634 T N 1.819 116.395 114.554 0.036 0.000 2.923 634 T HA -0.027 4.323 4.350 0.000 0.000 0.304 634 T C 0.442 175.164 174.700 0.037 0.000 1.044 634 T CA 0.571 62.687 62.100 0.025 0.000 1.141 634 T CB 0.900 69.772 68.868 0.006 0.000 1.023 634 T HN 0.028 nan 8.240 nan 0.000 0.533 635 E N 1.529 121.751 120.200 0.037 0.000 2.179 635 E HA 0.436 4.786 4.350 0.000 0.000 0.275 635 E C -0.626 175.997 176.600 0.040 0.000 0.945 635 E CA -0.749 55.677 56.400 0.044 0.000 0.792 635 E CB 1.505 31.230 29.700 0.041 0.000 1.125 635 E HN 0.302 nan 8.360 nan 0.000 0.397 636 V N 2.741 122.682 119.914 0.046 0.000 2.567 636 V HA 0.065 4.185 4.120 0.000 0.000 0.289 636 V C 0.036 176.145 176.094 0.025 0.000 1.049 636 V CA -0.587 61.733 62.300 0.034 0.000 0.969 636 V CB 1.361 33.206 31.823 0.036 0.000 0.995 636 V HN 0.658 nan 8.190 nan 0.000 0.471 637 D N 3.409 123.815 120.400 0.010 0.000 2.845 637 D HA 0.218 4.858 4.640 0.000 0.000 0.235 637 D C 0.348 176.644 176.300 -0.007 0.000 1.158 637 D CA 0.075 54.078 54.000 0.005 0.000 0.990 637 D CB -0.080 40.720 40.800 0.000 0.000 1.094 637 D HN 0.729 nan 8.370 nan 0.000 0.486 638 E N 0.803 120.999 120.200 -0.006 0.000 6.280 638 E HA -0.247 4.103 4.350 0.000 0.000 0.434 638 E C 0.484 177.050 176.600 -0.057 0.000 0.319 638 E CA 0.735 57.116 56.400 -0.031 0.000 0.884 638 E CB -0.326 29.364 29.700 -0.016 0.000 0.814 638 E HN 0.516 nan 8.360 nan 0.000 0.363 639 A N 2.564 125.324 122.820 -0.101 0.000 3.021 639 A HA -0.011 4.309 4.320 0.000 0.000 0.257 639 A C 1.689 179.222 177.584 -0.085 0.000 1.277 639 A CA 1.689 53.663 52.037 -0.105 0.000 1.012 639 A CB -2.264 16.690 19.000 -0.077 0.000 1.147 639 A HN 2.489 nan 8.150 nan 0.000 0.861 640 G N -1.656 107.101 108.800 -0.071 0.000 2.370 640 G HA2 -0.012 3.948 3.960 0.000 0.000 0.295 640 G HA3 -0.012 3.948 3.960 0.000 0.000 0.295 640 G C 0.744 175.613 174.900 -0.051 0.000 1.045 640 G CA 0.847 45.914 45.100 -0.056 0.000 1.199 640 G HN 1.612 nan 8.290 nan 0.000 0.513 641 S N 0.006 115.683 115.700 -0.038 0.000 2.356 641 S HA -0.126 4.344 4.470 0.000 0.000 0.223 641 S C 2.309 176.887 174.600 -0.037 0.000 1.032 641 S CA 1.987 60.166 58.200 -0.035 0.000 1.005 641 S CB -0.117 63.069 63.200 -0.024 0.000 0.867 641 S HN 0.674 nan 8.310 nan 0.000 0.449 642 Q N 0.672 120.454 119.800 -0.029 0.000 2.311 642 Q HA 0.236 4.576 4.340 0.000 0.000 0.203 642 Q C 0.196 176.162 176.000 -0.056 0.000 0.954 642 Q CA 0.443 56.228 55.803 -0.029 0.000 0.885 642 Q CB -0.305 28.429 28.738 -0.007 0.000 0.963 642 Q HN 0.463 nan 8.270 nan 0.000 0.471 643 L N 1.500 122.682 121.223 -0.068 0.000 2.290 643 L HA 0.267 4.607 4.340 0.000 0.000 0.284 643 L C 0.641 177.424 176.870 -0.145 0.000 1.078 643 L CA -0.722 54.041 54.840 -0.128 0.000 0.815 643 L CB 1.014 43.016 42.059 -0.096 0.000 1.162 643 L HN 0.122 nan 8.230 nan 0.000 0.435 644 S N 2.099 117.678 115.700 -0.203 0.000 2.625 644 S HA 0.209 4.679 4.470 0.000 0.000 0.258 644 S C 1.264 175.774 174.600 -0.149 0.000 1.256 644 S CA -0.096 58.007 58.200 -0.162 0.000 0.983 644 S CB 0.891 63.984 63.200 -0.179 0.000 1.032 644 S HN 0.720 nan 8.310 nan 0.000 0.572 645 G N 0.245 108.977 108.800 -0.114 0.000 2.434 645 G HA2 0.090 4.050 3.960 0.000 0.000 0.214 645 G HA3 0.090 4.050 3.960 0.000 0.000 0.214 645 G C 1.467 176.309 174.900 -0.096 0.000 1.202 645 G CA 0.535 45.581 45.100 -0.089 0.000 0.788 645 G HN 0.988 nan 8.290 nan 0.000 0.539 646 G N 0.332 109.070 108.800 -0.103 0.000 2.442 646 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 646 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 646 G C 1.825 176.645 174.900 -0.133 0.000 1.141 646 G CA 1.166 46.211 45.100 -0.091 0.000 0.763 646 G HN 0.532 nan 8.290 nan 0.000 0.554 647 Q N -0.532 119.095 119.800 -0.288 0.000 2.167 647 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 647 Q C 2.625 178.535 176.000 -0.151 0.000 0.970 647 Q CA 0.817 56.322 55.803 -0.496 0.000 0.855 647 Q CB -0.100 28.004 28.738 -1.057 0.000 0.911 647 Q HN 0.413 nan 8.270 nan 0.000 0.438 648 R N 0.683 121.113 120.500 -0.117 0.000 2.073 648 R HA -0.108 4.232 4.340 0.000 0.000 0.229 648 R C 2.192 178.487 176.300 -0.009 0.000 1.120 648 R CA 1.182 57.254 56.100 -0.047 0.000 0.967 648 R CB 0.173 30.430 30.300 -0.071 0.000 0.862 648 R HN 0.317 nan 8.270 nan 0.000 0.436 649 Q N -0.464 119.328 119.800 -0.014 0.000 2.046 649 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 649 Q C 2.150 178.177 176.000 0.046 0.000 0.975 649 Q CA 1.517 57.326 55.803 0.010 0.000 0.836 649 Q CB -0.136 28.605 28.738 0.006 0.000 0.896 649 Q HN 0.351 nan 8.270 nan 0.000 0.428 650 A N 0.520 123.383 122.820 0.072 0.000 1.940 650 A HA -0.157 4.163 4.320 0.000 0.000 0.219 650 A C 2.316 179.984 177.584 0.140 0.000 1.176 650 A CA 1.467 53.579 52.037 0.124 0.000 0.631 650 A CB -0.644 18.479 19.000 0.204 0.000 0.814 650 A HN 0.221 nan 8.150 nan 0.000 0.446 651 V N -0.586 119.419 119.914 0.151 0.000 2.453 651 V HA -0.144 3.976 4.120 0.000 0.000 0.247 651 V C 2.996 179.154 176.094 0.107 0.000 1.048 651 V CA 1.639 64.022 62.300 0.139 0.000 1.049 651 V CB -0.968 30.945 31.823 0.150 0.000 0.672 651 V HN 0.612 nan 8.190 nan 0.000 0.457 652 A N -0.028 122.837 122.820 0.075 0.000 1.902 652 A HA -0.177 4.143 4.320 0.000 0.000 0.217 652 A C 2.128 179.755 177.584 0.072 0.000 1.181 652 A CA 1.898 53.974 52.037 0.066 0.000 0.623 652 A CB -0.540 18.476 19.000 0.028 0.000 0.818 652 A HN 0.441 nan 8.150 nan 0.000 0.443 653 L N -0.248 121.013 121.223 0.063 0.000 2.131 653 L HA -0.018 4.322 4.340 0.000 0.000 0.210 653 L C 2.559 179.466 176.870 0.062 0.000 1.092 653 L CA 1.971 56.843 54.840 0.053 0.000 0.759 653 L CB -0.850 41.237 42.059 0.047 0.000 0.903 653 L HN 0.338 nan 8.230 nan 0.000 0.435 654 A N -0.378 122.491 122.820 0.083 0.000 1.898 654 A HA -0.229 4.091 4.320 0.000 0.000 0.216 654 A C 2.552 180.191 177.584 0.092 0.000 1.181 654 A CA 1.631 53.722 52.037 0.089 0.000 0.620 654 A CB -0.643 18.425 19.000 0.113 0.000 0.819 654 A HN 0.486 nan 8.150 nan 0.000 0.442 655 R N -0.402 120.165 120.500 0.112 0.000 2.105 655 R HA -0.124 4.216 4.340 0.000 0.000 0.239 655 R C 2.225 178.586 176.300 0.102 0.000 1.135 655 R CA 1.414 57.593 56.100 0.132 0.000 0.967 655 R CB -0.336 30.077 30.300 0.188 0.000 0.861 655 R HN 0.466 nan 8.270 nan 0.000 0.442 656 A N 0.824 123.691 122.820 0.077 0.000 1.897 656 A HA -0.060 4.260 4.320 0.000 0.000 0.215 656 A C 2.164 179.763 177.584 0.025 0.000 1.181 656 A CA 0.836 52.899 52.037 0.044 0.000 0.620 656 A CB -0.376 18.638 19.000 0.024 0.000 0.821 656 A HN 0.304 nan 8.150 nan 0.000 0.443 657 L N -0.691 120.550 121.223 0.029 0.000 2.093 657 L HA -0.081 4.259 4.340 0.000 0.000 0.208 657 L C 2.400 179.281 176.870 0.019 0.000 1.085 657 L CA 1.188 56.038 54.840 0.017 0.000 0.755 657 L CB -0.400 41.671 42.059 0.020 0.000 0.904 657 L HN 0.448 nan 8.230 nan 0.000 0.435 658 I N -0.038 120.551 120.570 0.032 0.000 3.010 658 I HA -0.231 3.939 4.170 0.000 0.000 0.271 658 I C 2.154 178.283 176.117 0.019 0.000 1.293 658 I CA 0.896 62.213 61.300 0.028 0.000 1.452 658 I CB -0.095 37.929 38.000 0.041 0.000 1.082 658 I HN 0.233 nan 8.210 nan 0.000 0.484 659 R N 0.647 121.157 120.500 0.016 0.000 2.280 659 R HA 0.094 4.434 4.340 0.000 0.000 0.195 659 R C 0.041 176.338 176.300 -0.007 0.000 0.935 659 R CA -0.141 55.962 56.100 0.005 0.000 1.033 659 R CB 0.252 30.555 30.300 0.005 0.000 0.964 659 R HN 0.010 nan 8.270 nan 0.000 0.489 660 K N 0.400 120.797 120.400 -0.004 0.000 3.393 660 K HA -0.097 4.223 4.320 0.000 0.000 0.272 660 K C -2.622 173.963 176.600 -0.024 0.000 1.004 660 K CA 0.303 56.586 56.287 -0.006 0.000 0.764 660 K CB -1.620 30.885 32.500 0.008 0.000 1.373 660 K HN 0.245 nan 8.250 nan 0.000 0.458 661 P HA 0.053 nan 4.420 nan 0.000 0.271 661 P C 1.265 178.525 177.300 -0.067 0.000 1.218 661 P CA -0.356 62.700 63.100 -0.073 0.000 0.780 661 P CB 0.471 32.126 31.700 -0.075 0.000 0.901 662 C N 0.266 119.508 119.300 -0.097 0.000 2.696 662 C HA 0.365 4.825 4.460 0.000 0.000 0.264 662 C C 0.360 175.304 174.990 -0.076 0.000 1.288 662 C CA -0.376 58.593 59.018 -0.081 0.000 1.717 662 C CB -1.037 26.628 27.740 -0.124 0.000 1.893 662 C HN 0.268 nan 8.230 nan 0.000 0.577 663 V N 1.861 121.723 119.914 -0.087 0.000 2.567 663 V HA 0.523 4.643 4.120 0.000 0.000 0.298 663 V C -0.926 175.131 176.094 -0.062 0.000 1.047 663 V CA -0.200 62.060 62.300 -0.066 0.000 0.880 663 V CB 1.557 33.334 31.823 -0.078 0.000 1.009 663 V HN 0.317 nan 8.190 nan 0.000 0.429 664 L N 6.590 127.787 121.223 -0.044 0.000 2.341 664 L HA 0.731 5.071 4.340 0.000 0.000 0.278 664 L C -0.816 176.036 176.870 -0.031 0.000 1.005 664 L CA -0.031 54.782 54.840 -0.045 0.000 0.818 664 L CB 1.551 43.581 42.059 -0.050 0.000 1.259 664 L HN 0.578 nan 8.230 nan 0.000 0.418 665 I N 6.310 126.862 120.570 -0.029 0.000 2.389 665 I HA 0.362 4.532 4.170 0.000 0.000 0.288 665 I C -0.937 175.168 176.117 -0.018 0.000 0.999 665 I CA -0.459 60.831 61.300 -0.016 0.000 1.129 665 I CB 1.502 39.497 38.000 -0.007 0.000 1.288 665 I HN 0.429 nan 8.210 nan 0.000 0.444 666 L N 5.786 126.997 121.223 -0.020 0.000 2.324 666 L HA 0.387 4.727 4.340 0.000 0.000 0.274 666 L C -0.723 176.135 176.870 -0.020 0.000 1.012 666 L CA -0.386 54.443 54.840 -0.017 0.000 0.859 666 L CB 1.190 43.237 42.059 -0.019 0.000 1.224 666 L HN 0.500 nan 8.230 nan 0.000 0.429 667 D N 3.926 124.316 120.400 -0.017 0.000 2.485 667 D HA 0.108 4.748 4.640 0.000 0.000 0.229 667 D C 0.133 176.416 176.300 -0.029 0.000 1.101 667 D CA -0.085 53.902 54.000 -0.022 0.000 0.906 667 D CB 0.491 41.285 40.800 -0.010 0.000 1.019 667 D HN 0.397 nan 8.370 nan 0.000 0.516 668 D N 2.332 122.704 120.400 -0.046 0.000 2.811 668 D HA -0.229 4.411 4.640 0.000 0.000 0.231 668 D C 0.949 177.230 176.300 -0.032 0.000 1.157 668 D CA 0.899 54.861 54.000 -0.063 0.000 0.716 668 D CB -0.938 39.822 40.800 -0.066 0.000 1.077 668 D HN 0.528 nan 8.370 nan 0.000 0.428 669 A N -0.263 122.550 122.820 -0.012 0.000 2.216 669 A HA 0.011 4.331 4.320 0.000 0.000 0.214 669 A C 1.824 179.422 177.584 0.025 0.000 1.160 669 A CA 1.705 53.744 52.037 0.004 0.000 0.725 669 A CB 0.032 19.036 19.000 0.006 0.000 0.784 669 A HN 0.391 nan 8.150 nan 0.000 0.472 670 T N -3.737 110.847 114.554 0.050 0.000 3.393 670 T HA 0.181 4.531 4.350 0.000 0.000 0.298 670 T C 1.157 175.957 174.700 0.167 0.000 1.004 670 T CA 0.602 62.762 62.100 0.100 0.000 0.956 670 T CB -0.477 68.469 68.868 0.130 0.000 1.182 670 T HN 0.407 nan 8.240 nan 0.000 0.497 671 S N 1.153 116.899 115.700 0.078 0.000 2.419 671 S HA 0.064 4.534 4.470 0.000 0.000 0.233 671 S C 2.015 176.666 174.600 0.085 0.000 1.016 671 S CA 0.664 58.903 58.200 0.065 0.000 0.974 671 S CB -0.462 62.723 63.200 -0.024 0.000 0.786 671 S HN 0.754 nan 8.310 nan 0.000 0.492 672 A N 0.542 123.391 122.820 0.048 0.000 2.303 672 A HA 0.519 4.839 4.320 0.000 0.000 0.217 672 A C 0.768 178.359 177.584 0.010 0.000 1.205 672 A CA -0.460 51.587 52.037 0.017 0.000 0.875 672 A CB -0.180 18.811 19.000 -0.015 0.000 0.910 672 A HN 0.471 nan 8.150 nan 0.000 0.501 673 L N 2.011 123.253 121.223 0.031 0.000 2.483 673 L HA 0.069 4.409 4.340 0.000 0.000 0.276 673 L C 0.422 177.291 176.870 -0.002 0.000 1.213 673 L CA -0.398 54.451 54.840 0.015 0.000 0.843 673 L CB 0.271 42.348 42.059 0.030 0.000 1.107 673 L HN 0.515 nan 8.230 nan 0.000 0.487 674 D N 1.935 122.332 120.400 -0.005 0.000 2.398 674 D HA 0.117 4.757 4.640 0.000 0.000 0.247 674 D C 0.832 177.120 176.300 -0.019 0.000 1.227 674 D CA 0.012 54.006 54.000 -0.011 0.000 0.980 674 D CB 1.055 41.854 40.800 -0.002 0.000 1.106 674 D HN 0.532 nan 8.370 nan 0.000 0.493 675 A N 1.054 123.861 122.820 -0.023 0.000 1.859 675 A HA -0.344 3.976 4.320 0.000 0.000 0.217 675 A C 2.002 179.575 177.584 -0.019 0.000 1.198 675 A CA 2.608 54.626 52.037 -0.031 0.000 0.629 675 A CB -1.325 17.661 19.000 -0.023 0.000 0.830 675 A HN 0.787 nan 8.150 nan 0.000 0.446 676 N N -0.068 118.633 118.700 0.001 0.000 2.104 676 N HA -0.128 4.612 4.740 0.000 0.000 0.190 676 N C 1.770 177.292 175.510 0.022 0.000 1.024 676 N CA 2.191 55.250 53.050 0.015 0.000 0.853 676 N CB -0.358 38.146 38.487 0.029 0.000 1.008 676 N HN 0.353 nan 8.380 nan 0.000 0.424 677 S N -0.406 115.312 115.700 0.029 0.000 2.402 677 S HA -0.133 4.337 4.470 0.000 0.000 0.229 677 S C 1.741 176.351 174.600 0.018 0.000 1.021 677 S CA 0.870 59.095 58.200 0.041 0.000 0.974 677 S CB -0.396 62.840 63.200 0.060 0.000 0.800 677 S HN 0.438 nan 8.310 nan 0.000 0.484 678 Q N 1.392 121.185 119.800 -0.011 0.000 2.170 678 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 678 Q C 1.791 177.775 176.000 -0.027 0.000 0.976 678 Q CA 1.313 57.089 55.803 -0.045 0.000 0.858 678 Q CB -0.492 28.172 28.738 -0.123 0.000 0.907 678 Q HN 0.527 nan 8.270 nan 0.000 0.433 679 L N -0.010 121.205 121.223 -0.014 0.000 2.201 679 L HA -0.161 4.179 4.340 0.000 0.000 0.212 679 L C 2.270 179.148 176.870 0.014 0.000 1.105 679 L CA 0.777 55.617 54.840 0.001 0.000 0.775 679 L CB -0.411 41.650 42.059 0.003 0.000 0.913 679 L HN 0.263 nan 8.230 nan 0.000 0.440 680 Q N -0.500 119.310 119.800 0.016 0.000 2.172 680 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 680 Q C 2.435 178.442 176.000 0.011 0.000 0.964 680 Q CA 1.097 56.911 55.803 0.019 0.000 0.855 680 Q CB -0.392 28.365 28.738 0.031 0.000 0.918 680 Q HN 0.377 nan 8.270 nan 0.000 0.444 681 V N 1.530 121.450 119.914 0.010 0.000 2.453 681 V HA -0.214 3.906 4.120 0.000 0.000 0.247 681 V C 2.346 178.432 176.094 -0.013 0.000 1.048 681 V CA 1.883 64.183 62.300 -0.001 0.000 1.049 681 V CB -0.419 31.412 31.823 0.014 0.000 0.672 681 V HN 0.414 nan 8.190 nan 0.000 0.457 682 E N -0.028 120.186 120.200 0.022 0.000 2.106 682 E HA -0.307 4.043 4.350 0.000 0.000 0.192 682 E C 2.212 178.855 176.600 0.071 0.000 0.984 682 E CA 1.439 57.888 56.400 0.080 0.000 0.806 682 E CB -0.021 29.740 29.700 0.102 0.000 0.750 682 E HN 0.580 nan 8.360 nan 0.000 0.458 683 Q N 0.578 120.401 119.800 0.037 0.000 2.084 683 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 683 Q C 2.068 178.063 176.000 -0.008 0.000 0.978 683 Q CA 1.273 57.093 55.803 0.029 0.000 0.844 683 Q CB -0.297 28.453 28.738 0.020 0.000 0.898 683 Q HN 0.386 nan 8.270 nan 0.000 0.426 684 L N -0.671 120.530 121.223 -0.036 0.000 2.156 684 L HA 0.026 4.366 4.340 0.000 0.000 0.208 684 L C 1.737 178.522 176.870 -0.141 0.000 1.095 684 L CA 1.333 56.133 54.840 -0.066 0.000 0.770 684 L CB -0.109 41.920 42.059 -0.051 0.000 0.914 684 L HN 0.325 nan 8.230 nan 0.000 0.439 685 L N -2.257 118.829 121.223 -0.230 0.000 2.162 685 L HA -0.082 4.258 4.340 0.000 0.000 0.205 685 L C 1.433 177.939 176.870 -0.607 0.000 1.086 685 L CA 0.846 55.395 54.840 -0.485 0.000 0.778 685 L CB -0.345 41.264 42.059 -0.751 0.000 0.928 685 L HN 0.242 nan 8.230 nan 0.000 0.446 686 Y N -1.562 118.701 120.300 -0.062 0.000 2.453 686 Y HA 0.162 4.712 4.550 0.000 0.000 0.247 686 Y C 1.962 177.819 175.900 -0.071 0.000 1.124 686 Y CA -0.237 57.819 58.100 -0.074 0.000 1.243 686 Y CB 0.511 38.941 38.460 -0.050 0.000 1.213 686 Y HN 0.014 nan 8.280 nan 0.000 0.523 687 E N -0.822 119.411 120.200 0.056 0.000 2.474 687 E HA 0.123 4.473 4.350 0.000 0.000 0.215 687 E C 0.520 177.129 176.600 0.016 0.000 0.867 687 E CA 0.135 56.560 56.400 0.043 0.000 1.135 687 E CB 0.294 30.026 29.700 0.054 0.000 1.147 687 E HN 0.043 nan 8.360 nan 0.000 0.534 688 S N 2.295 117.984 115.700 -0.018 0.000 2.560 688 S HA 0.077 4.547 4.470 0.000 0.000 0.284 688 S C -1.730 172.874 174.600 0.007 0.000 1.327 688 S CA -1.106 57.089 58.200 -0.008 0.000 1.055 688 S CB 1.031 64.214 63.200 -0.028 0.000 0.868 688 S HN -0.222 nan 8.310 nan 0.000 0.506 689 P HA -0.027 nan 4.420 nan 0.000 0.220 689 P C 0.765 178.166 177.300 0.169 0.000 1.148 689 P CA 0.938 64.151 63.100 0.188 0.000 0.803 689 P CB 0.081 31.860 31.700 0.132 0.000 0.782 690 E N -0.194 120.042 120.200 0.059 0.000 2.333 690 E HA -0.199 4.151 4.350 0.000 0.000 0.198 690 E C 2.073 178.664 176.600 -0.015 0.000 1.007 690 E CA 0.471 56.892 56.400 0.034 0.000 0.845 690 E CB -0.294 29.409 29.700 0.005 0.000 0.766 690 E HN 0.377 nan 8.360 nan 0.000 0.507 691 R N 0.209 120.635 120.500 -0.125 0.000 2.152 691 R HA -0.163 4.177 4.340 0.000 0.000 0.232 691 R C 1.146 177.304 176.300 -0.236 0.000 1.117 691 R CA 1.332 57.289 56.100 -0.238 0.000 0.981 691 R CB -0.532 29.546 30.300 -0.371 0.000 0.870 691 R HN 0.269 nan 8.270 nan 0.000 0.451 692 Y N 1.592 121.905 120.300 0.021 0.000 2.583 692 Y HA 0.028 4.578 4.550 0.000 0.000 0.293 692 Y C 1.945 177.870 175.900 0.041 0.000 1.157 692 Y CA 0.807 58.926 58.100 0.032 0.000 1.315 692 Y CB 0.372 38.851 38.460 0.032 0.000 1.021 692 Y HN 0.243 nan 8.280 nan 0.000 0.536 693 S N 0.538 116.327 115.700 0.148 0.000 2.582 693 S HA 0.301 4.771 4.470 0.000 0.000 0.234 693 S C 0.231 174.867 174.600 0.061 0.000 0.961 693 S CA -0.743 57.532 58.200 0.125 0.000 0.953 693 S CB -0.351 62.921 63.200 0.120 0.000 0.800 693 S HN 0.474 nan 8.310 nan 0.000 0.471 694 R N -0.390 120.127 120.500 0.029 0.000 2.690 694 R HA 0.542 4.882 4.340 0.000 0.000 0.269 694 R C -1.400 174.894 176.300 -0.010 0.000 1.037 694 R CA -0.597 55.500 56.100 -0.006 0.000 0.877 694 R CB 0.449 30.733 30.300 -0.027 0.000 1.255 694 R HN 0.157 nan 8.270 nan 0.000 0.467 695 S N 0.584 116.280 115.700 -0.007 0.000 2.651 695 S HA 0.760 5.230 4.470 0.000 0.000 0.291 695 S C -0.318 174.280 174.600 -0.004 0.000 1.141 695 S CA -0.677 57.530 58.200 0.011 0.000 1.027 695 S CB 1.989 65.211 63.200 0.037 0.000 1.043 695 S HN 0.410 nan 8.310 nan 0.000 0.530 696 V N 1.819 121.735 119.914 0.003 0.000 2.686 696 V HA 0.512 4.632 4.120 0.000 0.000 0.306 696 V C -1.152 174.948 176.094 0.011 0.000 1.065 696 V CA -0.722 61.568 62.300 -0.017 0.000 0.894 696 V CB 1.615 33.395 31.823 -0.073 0.000 1.004 696 V HN 0.892 nan 8.190 nan 0.000 0.424 697 L N 5.858 127.088 121.223 0.011 0.000 2.280 697 L HA 0.718 5.058 4.340 0.000 0.000 0.287 697 L C -0.955 175.905 176.870 -0.017 0.000 1.023 697 L CA -0.238 54.609 54.840 0.012 0.000 0.819 697 L CB 1.270 43.352 42.059 0.038 0.000 1.212 697 L HN 0.658 nan 8.230 nan 0.000 0.420 698 L N 6.807 128.014 121.223 -0.027 0.000 2.305 698 L HA 0.643 4.983 4.340 0.000 0.000 0.284 698 L C -1.166 175.681 176.870 -0.039 0.000 1.013 698 L CA 0.001 54.824 54.840 -0.027 0.000 0.819 698 L CB 1.161 43.212 42.059 -0.012 0.000 1.227 698 L HN 0.566 nan 8.230 nan 0.000 0.417 699 I N 5.034 125.578 120.570 -0.043 0.000 2.382 699 I HA 0.546 4.716 4.170 0.000 0.000 0.285 699 I C -0.152 175.927 176.117 -0.064 0.000 1.007 699 I CA -0.131 61.133 61.300 -0.060 0.000 1.142 699 I CB 1.797 39.760 38.000 -0.061 0.000 1.289 699 I HN 0.655 nan 8.210 nan 0.000 0.453 700 T N 3.356 117.865 114.554 -0.074 0.000 2.802 700 T HA 0.238 4.588 4.350 0.000 0.000 0.311 700 T C -0.015 174.592 174.700 -0.154 0.000 1.405 700 T CA -0.382 61.639 62.100 -0.132 0.000 1.016 700 T CB 1.872 70.688 68.868 -0.087 0.000 1.352 700 T HN 0.477 nan 8.240 nan 0.000 0.498 701 Q N 0.580 120.202 119.800 -0.296 0.000 2.402 701 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 701 Q C 0.005 175.931 176.000 -0.124 0.000 0.919 701 Q CA 0.595 56.274 55.803 -0.207 0.000 0.923 701 Q CB 0.022 28.629 28.738 -0.218 0.000 1.048 701 Q HN 0.591 nan 8.270 nan 0.000 0.515 702 H N 1.603 120.680 119.070 0.012 0.000 3.232 702 H HA 0.069 4.625 4.556 0.000 0.000 0.254 702 H C 1.391 176.734 175.328 0.025 0.000 1.213 702 H CA 0.019 56.075 56.048 0.014 0.000 1.503 702 H CB 0.025 29.798 29.762 0.018 0.000 1.563 702 H HN 0.099 nan 8.280 nan 0.000 0.490 703 L N 1.815 123.110 121.223 0.121 0.000 2.353 703 L HA -0.200 4.140 4.340 0.000 0.000 0.220 703 L C 2.301 179.204 176.870 0.055 0.000 1.133 703 L CA 1.126 56.019 54.840 0.087 0.000 0.798 703 L CB -0.226 41.862 42.059 0.048 0.000 0.922 703 L HN 0.505 nan 8.230 nan 0.000 0.445 704 S N -0.124 115.605 115.700 0.049 0.000 2.371 704 S HA -0.119 4.351 4.470 0.000 0.000 0.224 704 S C 1.891 176.497 174.600 0.010 0.000 1.029 704 S CA 0.668 58.867 58.200 -0.002 0.000 0.978 704 S CB -0.518 62.678 63.200 -0.006 0.000 0.833 704 S HN 0.370 nan 8.310 nan 0.000 0.466 705 L N 1.143 122.424 121.223 0.096 0.000 2.056 705 L HA -0.023 4.317 4.340 0.000 0.000 0.207 705 L C 2.731 179.694 176.870 0.155 0.000 1.078 705 L CA 0.826 55.773 54.840 0.179 0.000 0.749 705 L CB -0.749 41.444 42.059 0.223 0.000 0.901 705 L HN 0.224 nan 8.230 nan 0.000 0.433 706 V N 0.083 120.068 119.914 0.118 0.000 2.287 706 V HA -0.333 3.787 4.120 0.000 0.000 0.248 706 V C 2.503 178.629 176.094 0.053 0.000 1.053 706 V CA 2.132 64.497 62.300 0.108 0.000 1.027 706 V CB -0.554 31.359 31.823 0.151 0.000 0.646 706 V HN 0.530 nan 8.190 nan 0.000 0.447 707 E N -0.134 120.054 120.200 -0.019 0.000 2.209 707 E HA -0.284 4.066 4.350 0.000 0.000 0.196 707 E C 2.100 178.581 176.600 -0.198 0.000 0.993 707 E CA 1.409 57.688 56.400 -0.203 0.000 0.819 707 E CB -0.035 29.399 29.700 -0.444 0.000 0.745 707 E HN 0.715 nan 8.360 nan 0.000 0.477 708 Q N -0.151 119.507 119.800 -0.238 0.000 2.425 708 Q HA 0.169 4.509 4.340 0.000 0.000 0.204 708 Q C 0.306 176.083 176.000 -0.372 0.000 0.933 708 Q CA 0.051 55.581 55.803 -0.455 0.000 0.939 708 Q CB 0.566 28.748 28.738 -0.926 0.000 1.044 708 Q HN 0.149 nan 8.270 nan 0.000 0.513 709 A N 1.350 124.131 122.820 -0.065 0.000 2.498 709 A HA -0.049 4.271 4.320 0.000 0.000 0.239 709 A C 0.507 178.069 177.584 -0.036 0.000 1.068 709 A CA -0.125 51.961 52.037 0.083 0.000 0.766 709 A CB 0.307 19.362 19.000 0.093 0.000 1.003 709 A HN 0.196 nan 8.150 nan 0.000 0.497 710 D N 0.240 120.604 120.400 -0.060 0.000 2.178 710 D HA -0.061 4.579 4.640 0.000 0.000 0.201 710 D C -0.098 175.848 176.300 -0.590 0.000 0.980 710 D CA 1.421 55.232 54.000 -0.314 0.000 0.842 710 D CB 0.036 40.641 40.800 -0.325 0.000 0.948 710 D HN 0.653 nan 8.370 nan 0.000 0.472 711 H N -0.958 118.123 119.070 0.019 0.000 2.894 711 H HA 0.468 5.024 4.556 0.000 0.000 0.367 711 H C -0.454 174.840 175.328 -0.057 0.000 1.144 711 H CA -0.519 55.520 56.048 -0.015 0.000 1.180 711 H CB 1.951 31.713 29.762 -0.001 0.000 1.758 711 H HN -0.150 nan 8.280 nan 0.000 0.541 712 I N 3.427 124.009 120.570 0.021 0.000 2.466 712 I HA 0.268 4.438 4.170 0.000 0.000 0.289 712 I C -0.556 175.503 176.117 -0.096 0.000 1.026 712 I CA -0.534 60.710 61.300 -0.093 0.000 1.078 712 I CB 2.157 40.002 38.000 -0.258 0.000 1.249 712 I HN 0.164 nan 8.210 nan 0.000 0.429 713 L N 6.133 127.279 121.223 -0.128 0.000 2.319 713 L HA 0.436 4.776 4.340 0.000 0.000 0.281 713 L C -0.879 175.940 176.870 -0.084 0.000 1.005 713 L CA -0.559 54.197 54.840 -0.141 0.000 0.828 713 L CB 1.750 43.609 42.059 -0.332 0.000 1.227 713 L HN 0.443 nan 8.230 nan 0.000 0.415 714 F N 4.586 124.479 119.950 -0.094 0.000 2.404 714 F HA 0.431 4.958 4.527 -0.000 0.000 0.358 714 F C -0.477 175.297 175.800 -0.042 0.000 1.120 714 F CA -0.474 57.506 58.000 -0.034 0.000 1.144 714 F CB 0.952 39.970 39.000 0.030 0.000 1.133 714 F HN 0.261 nan 8.300 nan 0.000 0.495 715 L N 6.083 127.086 121.223 -0.367 0.000 2.289 715 L HA 0.456 4.796 4.340 0.000 0.000 0.285 715 L C -0.765 176.037 176.870 -0.113 0.000 1.049 715 L CA -0.057 54.681 54.840 -0.171 0.000 0.804 715 L CB 1.208 43.144 42.059 -0.206 0.000 1.195 715 L HN 0.693 nan 8.230 nan 0.000 0.428 716 E N 3.157 123.416 120.200 0.098 0.000 2.287 716 E HA 0.423 4.773 4.350 0.000 0.000 0.274 716 E C 0.165 176.826 176.600 0.102 0.000 0.896 716 E CA -0.019 56.479 56.400 0.163 0.000 0.788 716 E CB 1.191 31.096 29.700 0.342 0.000 1.244 716 E HN 0.842 nan 8.360 nan 0.000 0.408 717 G N 2.889 111.733 108.800 0.072 0.000 2.305 717 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 717 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 717 G C 0.909 175.845 174.900 0.060 0.000 1.036 717 G CA 0.811 45.948 45.100 0.061 0.000 0.887 717 G HN 1.450 nan 8.290 nan 0.000 0.505 718 G N -2.406 106.427 108.800 0.056 0.000 2.205 718 G HA2 0.198 4.158 3.960 0.000 0.000 0.261 718 G HA3 0.198 4.158 3.960 0.000 0.000 0.261 718 G C 0.636 175.576 174.900 0.065 0.000 0.980 718 G CA 1.292 46.432 45.100 0.065 0.000 0.632 718 G HN 2.378 nan 8.290 nan 0.000 0.533 719 A N -0.305 122.553 122.820 0.064 0.000 2.355 719 A HA 0.822 5.142 4.320 0.000 0.000 0.324 719 A C 0.049 177.673 177.584 0.068 0.000 1.117 719 A CA -0.707 51.370 52.037 0.068 0.000 0.785 719 A CB 1.031 20.073 19.000 0.070 0.000 1.254 719 A HN 0.680 nan 8.150 nan 0.000 0.453 720 I N 2.786 123.389 120.570 0.055 0.000 2.436 720 I HA 0.148 4.318 4.170 0.000 0.000 0.289 720 I C 1.062 177.230 176.117 0.084 0.000 1.083 720 I CA -0.422 60.908 61.300 0.050 0.000 1.372 720 I CB 0.718 38.721 38.000 0.005 0.000 1.408 720 I HN 0.715 nan 8.210 nan 0.000 0.516 721 R N 4.424 125.008 120.500 0.141 0.000 2.146 721 R HA 0.267 4.607 4.340 0.000 0.000 0.206 721 R C 0.091 176.427 176.300 0.060 0.000 1.049 721 R CA 0.538 56.698 56.100 0.099 0.000 1.029 721 R CB 0.087 30.450 30.300 0.106 0.000 0.949 721 R HN 0.607 nan 8.270 nan 0.000 0.471 722 E N -0.787 119.470 120.200 0.095 0.000 2.340 722 E HA 0.622 4.972 4.350 0.000 0.000 0.273 722 E C -0.987 175.645 176.600 0.054 0.000 0.891 722 E CA -0.698 55.735 56.400 0.055 0.000 0.757 722 E CB 2.674 32.394 29.700 0.032 0.000 1.231 722 E HN 0.190 nan 8.360 nan 0.000 0.439 723 G N 0.320 109.132 108.800 0.020 0.000 2.753 723 G HA2 0.689 4.649 3.960 0.000 0.000 0.295 723 G HA3 0.689 4.649 3.960 0.000 0.000 0.295 723 G C -0.732 174.173 174.900 0.008 0.000 1.437 723 G CA -0.046 45.055 45.100 0.001 0.000 1.094 723 G HN 0.712 nan 8.290 nan 0.000 0.540 724 G N -0.203 108.602 108.800 0.009 0.000 2.324 724 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 724 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 724 G C -0.033 174.875 174.900 0.014 0.000 1.297 724 G CA 0.505 45.627 45.100 0.035 0.000 0.853 724 G HN 1.475 nan 8.290 nan 0.000 0.535 725 T N -2.772 111.794 114.554 0.020 0.000 2.732 725 T HA 0.360 4.710 4.350 0.000 0.000 0.287 725 T C 1.357 176.058 174.700 0.002 0.000 0.993 725 T CA 0.966 63.068 62.100 0.002 0.000 0.966 725 T CB 1.094 69.969 68.868 0.012 0.000 1.047 725 T HN 0.897 nan 8.240 nan 0.000 0.527 726 H N 0.049 119.091 119.070 -0.048 0.000 2.290 726 H HA -0.084 4.472 4.556 0.000 0.000 0.298 726 H C 2.366 177.770 175.328 0.126 0.000 1.087 726 H CA 2.427 58.500 56.048 0.041 0.000 1.291 726 H CB -0.339 29.478 29.762 0.093 0.000 1.369 726 H HN 0.711 nan 8.280 nan 0.000 0.492 727 Q N -0.074 119.750 119.800 0.041 0.000 2.030 727 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 727 Q C 2.484 178.473 176.000 -0.018 0.000 0.986 727 Q CA 2.036 57.832 55.803 -0.012 0.000 0.843 727 Q CB -0.114 28.650 28.738 0.044 0.000 0.904 727 Q HN 0.686 nan 8.270 nan 0.000 0.420 728 Q N 0.293 120.094 119.800 0.002 0.000 2.077 728 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 728 Q C 2.193 178.197 176.000 0.006 0.000 0.989 728 Q CA 1.306 57.111 55.803 0.002 0.000 0.853 728 Q CB -0.265 28.478 28.738 0.010 0.000 0.907 728 Q HN 0.397 nan 8.270 nan 0.000 0.418 729 L N -0.272 120.960 121.223 0.016 0.000 2.141 729 L HA -0.137 4.203 4.340 0.000 0.000 0.209 729 L C 2.437 179.415 176.870 0.180 0.000 1.094 729 L CA 0.494 55.388 54.840 0.090 0.000 0.763 729 L CB -0.305 41.787 42.059 0.055 0.000 0.908 729 L HN 0.342 nan 8.230 nan 0.000 0.437 730 M N -0.545 119.126 119.600 0.117 0.000 2.200 730 M HA -0.148 4.332 4.480 0.000 0.000 0.265 730 M C 2.042 178.374 176.300 0.054 0.000 1.066 730 M CA 1.572 56.954 55.300 0.138 0.000 1.127 730 M CB -0.786 31.785 32.600 -0.048 0.000 1.379 730 M HN 0.260 nan 8.290 nan 0.000 0.420 731 E N 0.011 120.205 120.200 -0.009 0.000 2.152 731 E HA -0.180 4.170 4.350 0.000 0.000 0.192 731 E C 1.972 178.505 176.600 -0.112 0.000 0.983 731 E CA 0.847 57.211 56.400 -0.060 0.000 0.818 731 E CB -0.080 29.598 29.700 -0.036 0.000 0.758 731 E HN 0.413 nan 8.360 nan 0.000 0.467 732 K N 1.537 121.892 120.400 -0.074 0.000 2.283 732 K HA -0.136 4.184 4.320 0.000 0.000 0.202 732 K C 0.037 176.527 176.600 -0.184 0.000 1.048 732 K CA 0.745 56.975 56.287 -0.094 0.000 0.948 732 K CB 0.085 32.563 32.500 -0.037 0.000 0.742 732 K HN -0.123 nan 8.250 nan 0.000 0.458 733 K N 0.093 120.336 120.400 -0.261 0.000 3.148 733 K HA -0.204 4.116 4.320 0.000 0.000 0.267 733 K C 0.327 176.778 176.600 -0.250 0.000 0.996 733 K CA 0.193 56.104 56.287 -0.628 0.000 0.737 733 K CB -1.688 30.165 32.500 -1.077 0.000 1.308 733 K HN 0.554 nan 8.250 nan 0.000 0.470 734 G N -0.310 108.498 108.800 0.014 0.000 3.227 734 G HA2 0.145 4.105 3.960 0.000 0.000 0.171 734 G HA3 0.145 4.105 3.960 0.000 0.000 0.171 734 G C 1.206 176.139 174.900 0.056 0.000 1.463 734 G CA 0.058 45.163 45.100 0.009 0.000 1.016 734 G HN 0.317 nan 8.290 nan 0.000 0.594 735 C N -1.122 118.078 119.300 -0.166 0.000 2.453 735 C HA 0.001 4.461 4.460 0.000 0.000 0.277 735 C C 2.369 177.225 174.990 -0.224 0.000 1.262 735 C CA 1.058 59.815 59.018 -0.434 0.000 1.718 735 C CB -1.222 25.737 27.740 -1.301 0.000 2.031 735 C HN 0.545 nan 8.230 nan 0.000 0.480 736 Y N 0.382 120.580 120.300 -0.170 0.000 2.114 736 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 736 Y C 2.423 178.395 175.900 0.121 0.000 1.143 736 Y CA 1.830 60.004 58.100 0.123 0.000 1.135 736 Y CB -0.904 37.653 38.460 0.162 0.000 0.980 736 Y HN 0.516 nan 8.280 nan 0.000 0.499 737 W N 1.113 122.355 121.300 -0.097 0.000 2.302 737 W HA -0.332 4.328 4.660 0.000 0.000 0.320 737 W C 2.457 178.877 176.519 -0.166 0.000 1.241 737 W CA 3.243 60.484 57.345 -0.173 0.000 1.264 737 W CB -0.842 28.569 29.460 -0.082 0.000 1.154 737 W HN 0.157 nan 8.180 nan 0.000 0.483 738 A N 0.193 122.986 122.820 -0.045 0.000 1.972 738 A HA -0.222 4.098 4.320 0.000 0.000 0.219 738 A C 2.080 179.501 177.584 -0.271 0.000 1.169 738 A CA 1.910 53.799 52.037 -0.247 0.000 0.635 738 A CB -0.944 18.072 19.000 0.028 0.000 0.810 738 A HN 0.577 nan 8.150 nan 0.000 0.446 739 M N -0.429 119.070 119.600 -0.169 0.000 2.123 739 M HA -0.095 4.385 4.480 0.000 0.000 0.263 739 M C 1.924 178.088 176.300 -0.226 0.000 1.069 739 M CA 1.862 57.096 55.300 -0.109 0.000 1.133 739 M CB -0.221 32.425 32.600 0.077 0.000 1.356 739 M HN 0.183 nan 8.290 nan 0.000 0.415 740 V N 0.967 120.646 119.914 -0.391 0.000 2.282 740 V HA -0.281 3.839 4.120 0.000 0.000 0.249 740 V C 0.951 176.865 176.094 -0.300 0.000 1.057 740 V CA 1.703 63.786 62.300 -0.363 0.000 1.032 740 V CB -0.899 30.647 31.823 -0.463 0.000 0.645 740 V HN 0.582 nan 8.190 nan 0.000 0.447 741 Q N 0.123 119.667 119.800 -0.428 0.000 2.673 741 Q HA 0.577 4.917 4.340 0.000 0.000 0.224 741 Q C -0.055 175.758 176.000 -0.311 0.000 1.226 741 Q CA -0.129 55.445 55.803 -0.382 0.000 1.019 741 Q CB 0.895 29.300 28.738 -0.554 0.000 1.312 741 Q HN 0.602 nan 8.270 nan 0.000 0.566 742 A N 0.000 122.700 122.820 -0.200 0.000 2.254 742 A HA 0.000 4.320 4.320 0.000 0.000 0.244 742 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 742 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 742 A HN 0.000 nan 8.150 nan 0.000 0.486