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 3idp_1_B DATA FIRST_RESID 449 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTKPQLAIV TQWCEGSSLY HHLHIIETKF DATA SEQUENCE EMIKLIDIAR QTAQGMDYLH AKSIIHRDLK SNNIFLHEDL TVKIGDFGLX DATA SEQUENCE XXXXXXXXXX XXXXXSGSIL WMAPEVIRMQ DKNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIFM VGRGYLSPDL SKVRSNCPKA MKRLMAECLK DATA SEQUENCE KKRDERPLFP QILASIELLA RS 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 449 D HA 0.000 nan 4.640 nan 0.000 0.175 449 D C 0.000 175.880 176.300 -0.701 0.000 2.045 449 D CA 0.000 53.539 54.000 -0.768 0.000 0.868 449 D CB 0.000 40.613 40.800 -0.312 0.000 0.688 450 W N 0.444 121.773 121.300 0.048 0.000 3.127 450 W HA 0.246 4.907 4.660 0.001 0.000 0.344 450 W C 0.630 176.909 176.519 -0.401 0.000 1.151 450 W CA -0.531 56.811 57.345 -0.005 0.000 1.765 450 W CB 0.583 30.232 29.460 0.315 0.000 1.085 450 W HN 0.290 nan 8.180 nan 0.000 0.596 451 E N 2.165 122.108 120.200 -0.428 0.000 2.265 451 E HA 0.136 4.487 4.350 0.001 0.000 0.272 451 E C -0.069 176.318 176.600 -0.354 0.000 1.067 451 E CA -0.256 55.686 56.400 -0.763 0.000 0.900 451 E CB 0.410 29.812 29.700 -0.496 0.000 1.017 451 E HN 0.068 nan 8.360 nan 0.000 0.431 452 I N 7.181 127.513 120.570 -0.396 0.000 2.556 452 I HA 0.104 4.275 4.170 0.001 0.000 0.284 452 I C -1.844 174.178 176.117 -0.158 0.000 1.114 452 I CA -1.996 59.117 61.300 -0.313 0.000 1.418 452 I CB 0.628 38.215 38.000 -0.689 0.000 1.394 452 I HN 0.498 nan 8.210 nan 0.000 0.552 453 P HA -0.031 nan 4.420 nan 0.000 0.265 453 P C -1.039 176.257 177.300 -0.007 0.000 1.187 453 P CA -0.054 63.058 63.100 0.020 0.000 0.766 453 P CB 0.246 32.005 31.700 0.099 0.000 0.820 454 D N 1.757 122.149 120.400 -0.013 0.000 2.525 454 D HA 0.268 4.909 4.640 0.001 0.000 0.235 454 D C 1.309 177.605 176.300 -0.007 0.000 1.137 454 D CA 1.598 55.587 54.000 -0.019 0.000 0.868 454 D CB -0.290 40.503 40.800 -0.012 0.000 1.180 454 D HN 0.644 nan 8.370 nan 0.000 0.465 455 G N 1.980 110.767 108.800 -0.021 0.000 2.350 455 G HA2 -0.336 3.624 3.960 0.001 0.000 0.298 455 G HA3 -0.336 3.624 3.960 0.001 0.000 0.298 455 G C 0.604 175.511 174.900 0.012 0.000 1.037 455 G CA 0.224 45.316 45.100 -0.013 0.000 1.074 455 G HN 0.585 nan 8.290 nan 0.000 0.511 456 Q N -1.312 118.504 119.800 0.027 0.000 2.422 456 Q HA 0.275 4.616 4.340 0.001 0.000 0.255 456 Q C 1.329 177.413 176.000 0.141 0.000 0.864 456 Q CA -0.054 55.819 55.803 0.117 0.000 0.968 456 Q CB 0.825 29.730 28.738 0.279 0.000 1.130 456 Q HN 0.677 nan 8.270 nan 0.000 0.556 457 I N 2.011 122.593 120.570 0.020 0.000 2.533 457 I HA 0.012 4.183 4.170 0.001 0.000 0.284 457 I C -0.037 176.072 176.117 -0.014 0.000 1.109 457 I CA 0.536 61.834 61.300 -0.004 0.000 1.412 457 I CB 1.020 38.946 38.000 -0.123 0.000 1.396 457 I HN -0.130 nan 8.210 nan 0.000 0.543 458 T N 6.239 120.795 114.554 0.003 0.000 2.771 458 T HA 0.346 4.697 4.350 0.001 0.000 0.281 458 T C -0.208 174.448 174.700 -0.073 0.000 0.982 458 T CA -0.387 61.689 62.100 -0.040 0.000 0.978 458 T CB 1.439 70.290 68.868 -0.027 0.000 0.930 458 T HN 0.178 nan 8.240 nan 0.000 0.447 459 V N 4.042 123.871 119.914 -0.141 0.000 2.432 459 V HA 0.621 4.741 4.120 0.001 0.000 0.275 459 V C 0.907 176.910 176.094 -0.151 0.000 1.043 459 V CA 0.258 62.422 62.300 -0.226 0.000 0.925 459 V CB 1.347 32.855 31.823 -0.526 0.000 0.985 459 V HN 1.055 nan 8.190 nan 0.000 0.466 460 G N 3.534 112.293 108.800 -0.069 0.000 3.392 460 G HA2 0.222 4.183 3.960 0.001 0.000 0.188 460 G HA3 0.222 4.183 3.960 0.001 0.000 0.188 460 G C -0.107 174.836 174.900 0.072 0.000 1.485 460 G CA -0.272 44.813 45.100 -0.025 0.000 0.943 460 G HN 0.532 nan 8.290 nan 0.000 0.627 461 Q N 0.324 120.154 119.800 0.050 0.000 2.352 461 Q HA 0.221 4.562 4.340 0.001 0.000 0.260 461 Q C -0.040 176.056 176.000 0.159 0.000 0.976 461 Q CA -0.281 55.574 55.803 0.087 0.000 0.881 461 Q CB 0.870 29.617 28.738 0.015 0.000 1.235 461 Q HN 0.352 nan 8.270 nan 0.000 0.419 462 R N 3.396 123.969 120.500 0.122 0.000 2.347 462 R HA 0.080 4.421 4.340 0.001 0.000 0.304 462 R C 0.594 176.854 176.300 -0.067 0.000 1.072 462 R CA -0.232 55.812 56.100 -0.094 0.000 0.980 462 R CB 0.434 30.647 30.300 -0.144 0.000 0.986 462 R HN 0.630 nan 8.270 nan 0.000 0.448 463 I N 2.108 122.624 120.570 -0.089 0.000 2.681 463 I HA 0.268 4.439 4.170 0.001 0.000 0.247 463 I C 1.173 177.285 176.117 -0.009 0.000 1.091 463 I CA 0.946 62.258 61.300 0.021 0.000 1.442 463 I CB -0.550 37.531 38.000 0.135 0.000 1.219 463 I HN 0.748 nan 8.210 nan 0.000 0.451 464 G N -0.159 108.607 108.800 -0.056 0.000 2.692 464 G HA2 0.563 4.523 3.960 0.001 0.000 0.291 464 G HA3 0.563 4.523 3.960 0.001 0.000 0.291 464 G C -0.934 173.911 174.900 -0.092 0.000 1.423 464 G CA 0.340 45.414 45.100 -0.043 0.000 0.843 464 G HN 0.316 nan 8.290 nan 0.000 0.486 465 S N -1.363 114.298 115.700 -0.065 0.000 3.132 465 S HA 0.993 5.463 4.470 0.001 0.000 0.322 465 S C 0.146 174.717 174.600 -0.048 0.000 1.124 465 S CA 0.175 58.333 58.200 -0.071 0.000 0.906 465 S CB 1.546 64.693 63.200 -0.088 0.000 1.349 465 S HN 2.663 nan 8.310 nan 0.000 0.686 466 G N -0.250 108.504 108.800 -0.076 0.000 2.347 466 G HA2 0.304 4.264 3.960 0.001 0.000 0.321 466 G HA3 0.304 4.264 3.960 0.001 0.000 0.321 466 G C 0.245 175.003 174.900 -0.236 0.000 1.412 466 G CA -0.020 45.002 45.100 -0.130 0.000 0.990 466 G HN 0.995 nan 8.290 nan 0.000 0.637 467 S N -0.666 114.746 115.700 -0.481 0.000 2.407 467 S HA -0.119 4.351 4.470 0.001 0.000 0.235 467 S C 1.234 175.473 174.600 -0.601 0.000 1.036 467 S CA 2.382 60.158 58.200 -0.707 0.000 1.013 467 S CB -0.330 62.142 63.200 -1.213 0.000 0.820 467 S HN 0.514 nan 8.310 nan 0.000 0.476 468 F N 0.954 120.911 119.950 0.012 0.000 2.850 468 F HA 0.586 5.114 4.527 0.001 0.000 0.306 468 F C 0.968 176.781 175.800 0.021 0.000 1.162 468 F CA -0.337 57.672 58.000 0.015 0.000 1.327 468 F CB 0.158 39.163 39.000 0.009 0.000 0.953 468 F HN 0.167 nan 8.300 nan 0.000 0.507 469 G N -0.302 108.553 108.800 0.092 0.000 2.334 469 G HA2 0.286 4.246 3.960 0.001 0.000 0.566 469 G HA3 0.286 4.246 3.960 0.001 0.000 0.566 469 G C -1.206 173.712 174.900 0.030 0.000 1.413 469 G CA -1.128 44.020 45.100 0.081 0.000 0.993 469 G HN -0.024 nan 8.290 nan 0.000 0.642 470 T N 0.079 114.653 114.554 0.033 0.000 2.848 470 T HA 0.642 4.993 4.350 0.001 0.000 0.285 470 T C -0.182 174.464 174.700 -0.090 0.000 0.995 470 T CA -0.564 61.500 62.100 -0.060 0.000 0.970 470 T CB 1.986 70.813 68.868 -0.068 0.000 0.976 470 T HN 0.903 nan 8.240 nan 0.000 0.441 471 V N 3.928 123.723 119.914 -0.198 0.000 2.435 471 V HA 0.553 4.674 4.120 0.001 0.000 0.290 471 V C -1.192 174.746 176.094 -0.260 0.000 1.030 471 V CA -0.756 61.489 62.300 -0.092 0.000 0.881 471 V CB 0.712 32.548 31.823 0.022 0.000 0.983 471 V HN 0.808 nan 8.190 nan 0.000 0.445 472 Y N 2.061 122.409 120.300 0.081 0.000 2.536 472 Y HA 0.515 5.066 4.550 0.001 0.000 0.347 472 Y C 0.165 176.094 175.900 0.048 0.000 1.000 472 Y CA -1.221 56.909 58.100 0.050 0.000 1.051 472 Y CB 1.655 40.123 38.460 0.013 0.000 1.259 472 Y HN 0.510 nan 8.280 nan 0.000 0.468 473 K N 1.234 121.688 120.400 0.089 0.000 2.339 473 K HA 0.584 4.905 4.320 0.001 0.000 0.286 473 K C 0.000 176.545 176.600 -0.092 0.000 1.050 473 K CA 0.064 56.223 56.287 -0.213 0.000 0.956 473 K CB 0.205 32.314 32.500 -0.651 0.000 0.990 473 K HN 0.924 nan 8.250 nan 0.000 0.475 474 G N 2.593 111.353 108.800 -0.067 0.000 3.176 474 G HA2 0.478 4.438 3.960 0.001 0.000 0.272 474 G HA3 0.478 4.438 3.960 0.001 0.000 0.272 474 G C -1.362 173.526 174.900 -0.020 0.000 1.349 474 G CA -0.604 44.482 45.100 -0.024 0.000 0.953 474 G HN 0.409 nan 8.290 nan 0.000 0.559 475 K N -0.590 119.824 120.400 0.023 0.000 2.471 475 K HA 0.413 4.734 4.320 0.001 0.000 0.252 475 K C -2.255 174.439 176.600 0.158 0.000 0.938 475 K CA -0.426 55.890 56.287 0.048 0.000 0.796 475 K CB 2.634 35.133 32.500 -0.003 0.000 1.161 475 K HN 0.587 nan 8.250 nan 0.000 0.425 476 W N 4.202 125.463 121.300 -0.066 0.000 3.450 476 W HA 0.171 4.831 4.660 0.001 0.000 0.316 476 W C -0.603 175.886 176.519 -0.050 0.000 1.099 476 W CA -0.085 57.190 57.345 -0.118 0.000 1.277 476 W CB 0.198 29.616 29.460 -0.070 0.000 1.130 476 W HN 0.724 nan 8.180 nan 0.000 0.392 477 H N 3.129 121.922 119.070 -0.461 0.000 2.592 477 H HA -0.093 4.464 4.556 0.001 0.000 0.323 477 H C 0.855 176.084 175.328 -0.164 0.000 1.117 477 H CA 2.337 58.145 56.048 -0.399 0.000 1.120 477 H CB -1.182 28.196 29.762 -0.641 0.000 1.561 477 H HN 1.330 nan 8.280 nan 0.000 0.409 478 G N 0.093 108.885 108.800 -0.014 0.000 2.660 478 G HA2 -0.182 3.779 3.960 0.001 0.000 0.247 478 G HA3 -0.182 3.779 3.960 0.001 0.000 0.247 478 G C -0.758 174.179 174.900 0.060 0.000 1.328 478 G CA -0.306 44.811 45.100 0.028 0.000 0.884 478 G HN 0.336 nan 8.290 nan 0.000 0.531 479 D N 0.623 121.067 120.400 0.074 0.000 2.458 479 D HA 0.421 5.061 4.640 0.001 0.000 0.243 479 D C 1.006 177.424 176.300 0.197 0.000 1.146 479 D CA 1.159 55.206 54.000 0.078 0.000 0.877 479 D CB 1.331 42.168 40.800 0.062 0.000 1.176 479 D HN 1.323 nan 8.370 nan 0.000 0.461 480 V N -1.486 118.542 119.914 0.191 0.000 3.160 480 V HA 0.910 5.030 4.120 0.001 0.000 0.310 480 V C -0.756 175.527 176.094 0.313 0.000 1.181 480 V CA -1.221 61.237 62.300 0.262 0.000 1.047 480 V CB 1.727 33.690 31.823 0.233 0.000 1.068 480 V HN 0.533 nan 8.190 nan 0.000 0.441 481 A N 0.934 123.950 122.820 0.327 0.000 2.325 481 A HA 0.921 5.242 4.320 0.001 0.000 0.333 481 A C -0.720 176.980 177.584 0.193 0.000 1.155 481 A CA -0.719 51.521 52.037 0.337 0.000 0.814 481 A CB 1.642 20.849 19.000 0.346 0.000 1.206 481 A HN 1.543 nan 8.150 nan 0.000 0.482 482 V N 1.807 121.842 119.914 0.201 0.000 2.483 482 V HA 0.430 4.551 4.120 0.001 0.000 0.297 482 V C -0.181 176.034 176.094 0.202 0.000 1.027 482 V CA -0.673 61.728 62.300 0.168 0.000 0.855 482 V CB 1.553 33.463 31.823 0.145 0.000 0.995 482 V HN 0.915 nan 8.190 nan 0.000 0.424 483 K N 5.382 125.880 120.400 0.162 0.000 2.316 483 K HA 0.679 5.000 4.320 0.001 0.000 0.267 483 K C -0.804 175.903 176.600 0.178 0.000 1.025 483 K CA -0.322 56.061 56.287 0.159 0.000 0.896 483 K CB 0.815 33.387 32.500 0.120 0.000 1.124 483 K HN 0.681 nan 8.250 nan 0.000 0.451 484 M N 4.785 124.500 119.600 0.191 0.000 2.456 484 M HA 0.282 4.763 4.480 0.001 0.000 0.324 484 M C -0.904 175.467 176.300 0.117 0.000 1.124 484 M CA -1.258 54.134 55.300 0.154 0.000 0.959 484 M CB 1.818 34.527 32.600 0.183 0.000 1.692 484 M HN 0.503 nan 8.290 nan 0.000 0.444 485 L N 4.044 125.300 121.223 0.055 0.000 2.363 485 L HA 0.160 4.501 4.340 0.001 0.000 0.286 485 L C 0.917 177.803 176.870 0.026 0.000 1.106 485 L CA 0.276 55.133 54.840 0.029 0.000 0.859 485 L CB -0.189 41.854 42.059 -0.026 0.000 1.223 485 L HN 0.626 nan 8.230 nan 0.000 0.446 486 N N 2.707 121.438 118.700 0.052 0.000 2.051 486 N HA -0.071 4.669 4.740 0.001 0.000 0.192 486 N C 0.095 175.618 175.510 0.022 0.000 1.049 486 N CA 0.913 53.998 53.050 0.058 0.000 0.845 486 N CB -0.010 38.530 38.487 0.089 0.000 1.031 486 N HN 0.355 nan 8.380 nan 0.000 0.425 487 V N 2.770 122.691 119.914 0.012 0.000 2.425 487 V HA 0.022 4.143 4.120 0.001 0.000 0.276 487 V C 1.022 177.110 176.094 -0.010 0.000 1.017 487 V CA -0.017 62.283 62.300 -0.000 0.000 1.062 487 V CB 0.001 31.823 31.823 -0.003 0.000 0.997 487 V HN 0.419 nan 8.190 nan 0.000 0.476 488 T N 2.535 117.079 114.554 -0.016 0.000 2.814 488 T HA 0.647 4.997 4.350 0.001 0.000 0.284 488 T C 0.472 175.157 174.700 -0.024 0.000 0.998 488 T CA -0.056 62.027 62.100 -0.028 0.000 0.935 488 T CB 1.252 70.099 68.868 -0.034 0.000 1.167 488 T HN 2.180 nan 8.240 nan 0.000 0.545 489 A N 0.859 123.662 122.820 -0.029 0.000 2.165 489 A HA 0.042 4.362 4.320 0.001 0.000 0.272 489 A C -2.275 175.297 177.584 -0.020 0.000 1.398 489 A CA -0.292 51.731 52.037 -0.023 0.000 0.726 489 A CB -2.671 16.320 19.000 -0.015 0.000 1.179 489 A HN 0.852 nan 8.150 nan 0.000 0.327 490 P HA 0.584 nan 4.420 nan 0.000 0.282 490 P C 0.335 177.630 177.300 -0.008 0.000 1.259 490 P CA -0.249 62.838 63.100 -0.022 0.000 0.826 490 P CB 0.587 32.261 31.700 -0.045 0.000 1.064 491 T N 2.252 116.809 114.554 0.005 0.000 2.926 491 T HA 0.093 4.444 4.350 0.001 0.000 0.307 491 T C -1.620 173.089 174.700 0.015 0.000 1.059 491 T CA -0.677 61.431 62.100 0.013 0.000 1.122 491 T CB -0.388 68.496 68.868 0.026 0.000 0.972 491 T HN 0.307 nan 8.240 nan 0.000 0.545 492 P HA -0.096 nan 4.420 nan 0.000 0.226 492 P C 1.346 178.659 177.300 0.022 0.000 1.146 492 P CA 0.842 63.952 63.100 0.016 0.000 0.773 492 P CB 0.188 31.896 31.700 0.012 0.000 0.772 493 Q N -0.825 118.991 119.800 0.027 0.000 2.250 493 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 493 Q C 2.082 178.111 176.000 0.048 0.000 0.941 493 Q CA 0.767 56.590 55.803 0.033 0.000 0.872 493 Q CB -0.016 28.745 28.738 0.037 0.000 0.965 493 Q HN 0.298 nan 8.270 nan 0.000 0.480 494 Q N 0.112 119.946 119.800 0.056 0.000 2.083 494 Q HA -0.135 4.205 4.340 0.001 0.000 0.198 494 Q C 2.101 178.150 176.000 0.083 0.000 0.969 494 Q CA 0.886 56.733 55.803 0.075 0.000 0.838 494 Q CB -0.040 28.733 28.738 0.058 0.000 0.900 494 Q HN 0.265 nan 8.270 nan 0.000 0.436 495 L N 1.095 122.351 121.223 0.055 0.000 2.127 495 L HA -0.229 4.112 4.340 0.001 0.000 0.211 495 L C 2.249 179.192 176.870 0.121 0.000 1.089 495 L CA 1.837 56.723 54.840 0.078 0.000 0.757 495 L CB -0.391 41.690 42.059 0.036 0.000 0.899 495 L HN 0.127 nan 8.230 nan 0.000 0.434 496 Q N -0.320 119.521 119.800 0.068 0.000 2.083 496 Q HA -0.015 4.326 4.340 0.001 0.000 0.198 496 Q C 2.213 178.226 176.000 0.022 0.000 0.969 496 Q CA 1.893 57.717 55.803 0.034 0.000 0.838 496 Q CB -0.446 28.297 28.738 0.009 0.000 0.900 496 Q HN 0.560 nan 8.270 nan 0.000 0.436 497 A N -0.244 122.598 122.820 0.037 0.000 1.940 497 A HA -0.159 4.162 4.320 0.001 0.000 0.219 497 A C 1.996 179.603 177.584 0.039 0.000 1.176 497 A CA 1.435 53.479 52.037 0.013 0.000 0.631 497 A CB -0.976 18.040 19.000 0.027 0.000 0.814 497 A HN 0.544 nan 8.150 nan 0.000 0.446 498 F N 0.653 120.573 119.950 -0.051 0.000 2.051 498 F HA -0.136 4.392 4.527 0.001 0.000 0.296 498 F C 2.134 177.866 175.800 -0.113 0.000 1.122 498 F CA 2.238 60.200 58.000 -0.063 0.000 1.201 498 F CB -0.345 38.630 39.000 -0.042 0.000 0.978 498 F HN 0.101 nan 8.300 nan 0.000 0.472 499 K N 0.085 120.423 120.400 -0.102 0.000 2.152 499 K HA -0.194 4.127 4.320 0.001 0.000 0.206 499 K C 1.750 178.189 176.600 -0.269 0.000 1.048 499 K CA 1.429 57.565 56.287 -0.250 0.000 0.933 499 K CB -0.272 32.184 32.500 -0.075 0.000 0.721 499 K HN 0.305 nan 8.250 nan 0.000 0.447 500 N N 0.726 119.310 118.700 -0.193 0.000 2.216 500 N HA -0.150 4.590 4.740 0.001 0.000 0.183 500 N C 1.646 177.012 175.510 -0.240 0.000 1.017 500 N CA 1.013 53.952 53.050 -0.186 0.000 0.861 500 N CB 0.032 38.438 38.487 -0.136 0.000 0.986 500 N HN 0.321 nan 8.380 nan 0.000 0.428 501 E N 0.563 120.602 120.200 -0.268 0.000 2.072 501 E HA -0.040 4.311 4.350 0.001 0.000 0.190 501 E C 1.753 178.110 176.600 -0.405 0.000 0.982 501 E CA 0.506 56.733 56.400 -0.289 0.000 0.803 501 E CB 0.201 29.768 29.700 -0.222 0.000 0.755 501 E HN -0.054 nan 8.360 nan 0.000 0.453 502 V N 0.622 120.214 119.914 -0.538 0.000 2.392 502 V HA -0.211 3.910 4.120 0.001 0.000 0.249 502 V C 2.305 178.074 176.094 -0.542 0.000 1.059 502 V CA 1.903 63.811 62.300 -0.654 0.000 1.051 502 V CB -0.816 30.503 31.823 -0.840 0.000 0.658 502 V HN 0.510 nan 8.190 nan 0.000 0.455 503 G N -0.628 107.937 108.800 -0.393 0.000 2.408 503 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 503 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 503 G C 1.638 176.383 174.900 -0.257 0.000 1.150 503 G CA 1.172 46.108 45.100 -0.274 0.000 0.776 503 G HN 0.396 nan 8.290 nan 0.000 0.542 504 V N 0.559 120.308 119.914 -0.276 0.000 2.346 504 V HA 0.007 4.128 4.120 0.001 0.000 0.244 504 V C 2.861 178.787 176.094 -0.280 0.000 1.037 504 V CA 1.064 63.223 62.300 -0.234 0.000 1.029 504 V CB -0.286 31.407 31.823 -0.215 0.000 0.663 504 V HN 0.311 nan 8.190 nan 0.000 0.454 505 L N 0.496 121.466 121.223 -0.421 0.000 2.046 505 L HA -0.182 4.159 4.340 0.001 0.000 0.208 505 L C 2.712 179.213 176.870 -0.616 0.000 1.077 505 L CA 1.943 56.466 54.840 -0.528 0.000 0.747 505 L CB -0.547 41.075 42.059 -0.729 0.000 0.896 505 L HN 0.438 nan 8.230 nan 0.000 0.432 506 R N 0.039 120.096 120.500 -0.738 0.000 2.328 506 R HA -0.114 4.227 4.340 0.001 0.000 0.207 506 R C 1.678 177.886 176.300 -0.154 0.000 1.056 506 R CA 0.882 56.690 56.100 -0.487 0.000 1.016 506 R CB -0.280 29.849 30.300 -0.285 0.000 0.872 506 R HN 0.252 nan 8.270 nan 0.000 0.471 507 K N 1.071 121.387 120.400 -0.139 0.000 2.426 507 K HA 0.016 4.337 4.320 0.001 0.000 0.193 507 K C -0.040 176.591 176.600 0.050 0.000 1.028 507 K CA 0.852 57.118 56.287 -0.036 0.000 1.047 507 K CB 0.739 33.199 32.500 -0.066 0.000 0.821 507 K HN 0.332 nan 8.250 nan 0.000 0.513 508 T N -0.549 114.033 114.554 0.048 0.000 2.756 508 T HA 0.435 4.786 4.350 0.001 0.000 0.290 508 T C -0.322 174.451 174.700 0.121 0.000 0.985 508 T CA -0.909 61.314 62.100 0.205 0.000 0.955 508 T CB 1.222 70.174 68.868 0.140 0.000 0.930 508 T HN -0.052 nan 8.240 nan 0.000 0.451 509 R N 2.807 123.406 120.500 0.165 0.000 2.472 509 R HA 0.397 4.738 4.340 0.001 0.000 0.294 509 R C -1.069 175.130 176.300 -0.168 0.000 1.243 509 R CA -0.725 55.387 56.100 0.019 0.000 1.023 509 R CB 0.722 31.067 30.300 0.075 0.000 1.157 509 R HN 0.750 nan 8.270 nan 0.000 0.530 510 H N 1.750 120.586 119.070 -0.391 0.000 3.123 510 H HA 0.032 4.588 4.556 0.001 0.000 0.346 510 H C -0.010 175.150 175.328 -0.280 0.000 1.138 510 H CA -0.377 55.352 56.048 -0.532 0.000 1.273 510 H CB 2.274 31.324 29.762 -1.186 0.000 1.926 510 H HN 0.251 nan 8.280 nan 0.000 0.524 511 V N 4.209 123.864 119.914 -0.432 0.000 2.568 511 V HA -0.198 3.922 4.120 0.001 0.000 0.253 511 V C 0.823 176.928 176.094 0.019 0.000 1.072 511 V CA 2.563 64.756 62.300 -0.178 0.000 1.084 511 V CB -0.369 31.319 31.823 -0.226 0.000 0.676 511 V HN 0.678 nan 8.190 nan 0.000 0.469 512 N N -0.472 118.369 118.700 0.235 0.000 2.270 512 N HA 0.226 4.967 4.740 0.001 0.000 0.198 512 N C -0.502 175.064 175.510 0.092 0.000 1.117 512 N CA -0.200 52.952 53.050 0.170 0.000 0.845 512 N CB 0.518 39.109 38.487 0.174 0.000 0.980 512 N HN 0.283 nan 8.380 nan 0.000 0.486 513 I N 1.639 122.246 120.570 0.062 0.000 2.389 513 I HA 0.204 4.375 4.170 0.001 0.000 0.288 513 I C -0.000 176.117 176.117 -0.000 0.000 0.999 513 I CA -1.309 59.998 61.300 0.010 0.000 1.129 513 I CB 1.088 39.071 38.000 -0.029 0.000 1.288 513 I HN -0.010 nan 8.210 nan 0.000 0.444 514 L N 6.482 127.699 121.223 -0.010 0.000 2.628 514 L HA -0.107 4.234 4.340 0.001 0.000 0.292 514 L C -0.080 176.764 176.870 -0.043 0.000 1.250 514 L CA 0.420 55.228 54.840 -0.052 0.000 0.892 514 L CB 0.083 42.063 42.059 -0.131 0.000 1.138 514 L HN 0.493 nan 8.230 nan 0.000 0.502 515 L N 6.862 128.060 121.223 -0.042 0.000 2.342 515 L HA 0.233 4.574 4.340 0.001 0.000 0.285 515 L C -0.531 176.335 176.870 -0.007 0.000 1.095 515 L CA 0.235 55.062 54.840 -0.021 0.000 0.843 515 L CB -0.225 41.818 42.059 -0.026 0.000 1.201 515 L HN 0.519 nan 8.230 nan 0.000 0.445 516 F N 5.643 125.507 119.950 -0.144 0.000 2.543 516 F HA 0.168 4.695 4.527 0.001 0.000 0.375 516 F C 0.890 176.574 175.800 -0.194 0.000 1.075 516 F CA 0.267 58.167 58.000 -0.166 0.000 1.225 516 F CB 0.737 39.612 39.000 -0.207 0.000 1.099 516 F HN 0.657 nan 8.300 nan 0.000 0.561 517 M N 4.325 123.438 119.600 -0.813 0.000 2.567 517 M HA 0.355 4.836 4.480 0.001 0.000 0.261 517 M C 0.731 176.544 176.300 -0.812 0.000 1.180 517 M CA 0.627 55.574 55.300 -0.588 0.000 1.143 517 M CB 0.491 33.034 32.600 -0.094 0.000 1.319 517 M HN 0.822 nan 8.290 nan 0.000 0.490 518 G N -0.213 107.782 108.800 -1.342 0.000 2.337 518 G HA2 0.283 4.244 3.960 0.001 0.000 0.298 518 G HA3 0.283 4.244 3.960 0.001 0.000 0.298 518 G C -2.250 172.449 174.900 -0.334 0.000 1.335 518 G CA -0.905 43.747 45.100 -0.746 0.000 0.875 518 G HN 0.238 nan 8.290 nan 0.000 0.579 519 Y N -1.522 118.754 120.300 -0.041 0.000 2.638 519 Y HA 0.908 5.459 4.550 0.001 0.000 0.339 519 Y C -0.111 175.832 175.900 0.073 0.000 1.084 519 Y CA -0.930 57.239 58.100 0.116 0.000 1.068 519 Y CB 1.811 40.453 38.460 0.303 0.000 1.294 519 Y HN 1.115 nan 8.280 nan 0.000 0.480 520 S N -0.865 115.024 115.700 0.316 0.000 2.618 520 S HA 0.647 5.117 4.470 0.001 0.000 0.277 520 S C -0.239 174.486 174.600 0.208 0.000 1.138 520 S CA -0.005 58.268 58.200 0.122 0.000 0.844 520 S CB 1.483 64.654 63.200 -0.048 0.000 1.127 520 S HN 1.122 nan 8.310 nan 0.000 0.474 521 T N -0.036 114.573 114.554 0.092 0.000 2.992 521 T HA 0.430 4.781 4.350 0.001 0.000 0.255 521 T C -0.347 174.334 174.700 -0.031 0.000 0.938 521 T CA -0.175 61.933 62.100 0.014 0.000 0.895 521 T CB 0.003 68.919 68.868 0.081 0.000 1.221 521 T HN 0.396 nan 8.240 nan 0.000 0.512 522 K N 2.673 123.061 120.400 -0.019 0.000 2.323 522 K HA 0.519 4.839 4.320 0.001 0.000 0.259 522 K C -2.122 174.454 176.600 -0.039 0.000 0.947 522 K CA -2.195 54.075 56.287 -0.029 0.000 0.819 522 K CB 2.250 34.740 32.500 -0.017 0.000 1.109 522 K HN -0.123 nan 8.250 nan 0.000 0.429 523 P HA -0.109 nan 4.420 nan 0.000 0.231 523 P C -0.778 176.491 177.300 -0.052 0.000 1.168 523 P CA 0.716 63.791 63.100 -0.042 0.000 0.779 523 P CB 0.486 32.162 31.700 -0.040 0.000 0.844 524 Q N -0.783 118.979 119.800 -0.063 0.000 2.456 524 Q HA 0.469 4.809 4.340 0.001 0.000 0.284 524 Q C -0.733 175.191 176.000 -0.126 0.000 1.061 524 Q CA -1.185 54.566 55.803 -0.087 0.000 0.799 524 Q CB 1.220 29.919 28.738 -0.066 0.000 1.445 524 Q HN -0.121 nan 8.270 nan 0.000 0.411 525 L N 1.203 122.285 121.223 -0.235 0.000 2.499 525 L HA 0.490 4.831 4.340 0.001 0.000 0.273 525 L C -0.171 176.598 176.870 -0.168 0.000 1.195 525 L CA 0.132 54.693 54.840 -0.465 0.000 0.882 525 L CB 0.106 41.624 42.059 -0.902 0.000 1.133 525 L HN 0.822 nan 8.230 nan 0.000 0.483 526 A N 5.313 128.167 122.820 0.057 0.000 2.547 526 A HA 0.775 5.096 4.320 0.001 0.000 0.297 526 A C -0.984 176.837 177.584 0.395 0.000 1.056 526 A CA -0.499 51.661 52.037 0.206 0.000 0.688 526 A CB 1.376 20.425 19.000 0.081 0.000 1.282 526 A HN 0.608 nan 8.150 nan 0.000 0.400 527 I N 2.052 122.803 120.570 0.302 0.000 2.389 527 I HA 0.420 4.591 4.170 0.001 0.000 0.288 527 I C -0.753 175.435 176.117 0.118 0.000 0.999 527 I CA -0.861 60.594 61.300 0.259 0.000 1.129 527 I CB 1.906 40.044 38.000 0.231 0.000 1.288 527 I HN 0.345 nan 8.210 nan 0.000 0.444 528 V N 5.283 125.196 119.914 -0.001 0.000 2.398 528 V HA 0.566 4.687 4.120 0.001 0.000 0.286 528 V C 0.275 176.304 176.094 -0.109 0.000 1.026 528 V CA -0.303 61.954 62.300 -0.071 0.000 0.868 528 V CB 1.716 33.420 31.823 -0.199 0.000 0.982 528 V HN 0.872 nan 8.190 nan 0.000 0.443 529 T N 1.519 116.067 114.554 -0.009 0.000 2.901 529 T HA 0.565 4.916 4.350 0.001 0.000 0.293 529 T C -0.373 174.353 174.700 0.043 0.000 1.084 529 T CA -0.855 61.233 62.100 -0.019 0.000 1.008 529 T CB 1.811 70.666 68.868 -0.021 0.000 1.170 529 T HN 0.778 nan 8.240 nan 0.000 0.509 530 Q N 1.247 121.060 119.800 0.020 0.000 2.414 530 Q HA 0.016 4.356 4.340 0.001 0.000 0.288 530 Q C -0.626 175.423 176.000 0.081 0.000 1.086 530 Q CA -0.628 55.210 55.803 0.059 0.000 0.943 530 Q CB 0.642 29.382 28.738 0.002 0.000 1.282 530 Q HN 0.781 nan 8.270 nan 0.000 0.438 531 W N 3.073 124.358 121.300 -0.024 0.000 2.351 531 W HA 0.446 5.107 4.660 0.001 0.000 0.311 531 W C -1.691 174.776 176.519 -0.087 0.000 1.168 531 W CA -1.099 56.223 57.345 -0.038 0.000 1.200 531 W CB 1.385 30.859 29.460 0.023 0.000 1.221 531 W HN 0.664 nan 8.180 nan 0.000 0.519 532 C N 5.740 124.312 119.300 -1.212 0.000 2.319 532 C HA 0.229 4.690 4.460 0.001 0.000 0.323 532 C C 0.282 174.841 174.990 -0.719 0.000 1.277 532 C CA -0.508 57.946 59.018 -0.940 0.000 1.517 532 C CB 0.888 28.027 27.740 -1.000 0.000 2.206 532 C HN 0.613 nan 8.230 nan 0.000 0.486 533 E N 1.257 121.478 120.200 0.035 0.000 2.366 533 E HA 0.596 4.947 4.350 0.001 0.000 0.266 533 E C 0.622 177.453 176.600 0.385 0.000 1.051 533 E CA 1.484 58.047 56.400 0.272 0.000 0.884 533 E CB 0.787 30.685 29.700 0.330 0.000 1.006 533 E HN 1.092 nan 8.360 nan 0.000 0.417 534 G N 1.452 110.410 108.800 0.263 0.000 2.298 534 G HA2 0.245 4.206 3.960 0.001 0.000 0.309 534 G HA3 0.245 4.206 3.960 0.001 0.000 0.309 534 G C -1.009 173.719 174.900 -0.286 0.000 1.279 534 G CA -0.334 44.785 45.100 0.032 0.000 1.042 534 G HN 1.094 nan 8.290 nan 0.000 0.480 535 S N -1.578 113.647 115.700 -0.791 0.000 2.625 535 S HA 0.850 5.320 4.470 0.001 0.000 0.271 535 S C 0.001 174.023 174.600 -0.965 0.000 1.161 535 S CA 0.371 58.052 58.200 -0.865 0.000 0.820 535 S CB 1.216 64.115 63.200 -0.500 0.000 1.137 535 S HN 2.416 nan 8.310 nan 0.000 0.470 536 S N 0.368 115.740 115.700 -0.548 0.000 2.593 536 S HA 0.308 4.779 4.470 0.001 0.000 0.269 536 S C 1.024 175.625 174.600 0.001 0.000 1.334 536 S CA -0.623 57.418 58.200 -0.266 0.000 1.015 536 S CB 0.329 63.468 63.200 -0.101 0.000 0.912 536 S HN 0.973 nan 8.310 nan 0.000 0.541 537 L N 1.397 122.648 121.223 0.046 0.000 2.131 537 L HA -0.018 4.322 4.340 0.001 0.000 0.210 537 L C 2.082 179.040 176.870 0.148 0.000 1.092 537 L CA 1.800 56.709 54.840 0.115 0.000 0.759 537 L CB -1.332 40.761 42.059 0.056 0.000 0.903 537 L HN 0.902 nan 8.230 nan 0.000 0.435 538 Y N -0.812 119.536 120.300 0.081 0.000 2.181 538 Y HA -0.325 4.226 4.550 0.001 0.000 0.288 538 Y C 2.784 178.759 175.900 0.125 0.000 1.146 538 Y CA 2.185 60.389 58.100 0.173 0.000 1.164 538 Y CB -0.354 38.228 38.460 0.203 0.000 0.982 538 Y HN 0.477 nan 8.280 nan 0.000 0.515 539 H N -1.078 118.078 119.070 0.143 0.000 2.353 539 H HA -0.168 4.389 4.556 0.001 0.000 0.300 539 H C 2.226 177.463 175.328 -0.152 0.000 1.090 539 H CA 2.429 58.472 56.048 -0.009 0.000 1.327 539 H CB -0.313 29.403 29.762 -0.076 0.000 1.383 539 H HN 0.389 nan 8.280 nan 0.000 0.508 540 H N -0.329 118.718 119.070 -0.038 0.000 2.357 540 H HA -0.070 4.486 4.556 0.001 0.000 0.301 540 H C 2.435 177.625 175.328 -0.229 0.000 1.082 540 H CA 1.612 57.600 56.048 -0.100 0.000 1.342 540 H CB -0.018 29.800 29.762 0.093 0.000 1.389 540 H HN 0.359 nan 8.280 nan 0.000 0.511 541 L N -0.315 120.786 121.223 -0.203 0.000 2.131 541 L HA -0.113 4.227 4.340 0.001 0.000 0.206 541 L C 1.707 178.240 176.870 -0.563 0.000 1.087 541 L CA 0.995 55.553 54.840 -0.471 0.000 0.767 541 L CB -0.116 41.474 42.059 -0.782 0.000 0.917 541 L HN 0.338 nan 8.230 nan 0.000 0.441 542 H N -2.152 116.743 119.070 -0.291 0.000 2.986 542 H HA 0.313 4.869 4.556 0.001 0.000 0.267 542 H C 1.691 176.837 175.328 -0.303 0.000 1.072 542 H CA 0.241 56.079 56.048 -0.350 0.000 1.202 542 H CB 1.304 30.693 29.762 -0.621 0.000 1.535 542 H HN 0.279 nan 8.280 nan 0.000 0.522 543 I N 0.449 120.863 120.570 -0.261 0.000 3.570 543 I HA 0.009 4.180 4.170 0.001 0.000 0.270 543 I C 1.924 177.870 176.117 -0.284 0.000 1.162 543 I CA 0.375 61.517 61.300 -0.263 0.000 1.413 543 I CB 0.498 38.313 38.000 -0.307 0.000 1.437 543 I HN -0.025 nan 8.210 nan 0.000 0.457 544 I N -1.457 118.880 120.570 -0.387 0.000 3.883 544 I HA 0.241 4.411 4.170 0.001 0.000 0.326 544 I C -0.153 175.853 176.117 -0.184 0.000 1.283 544 I CA 0.098 61.244 61.300 -0.257 0.000 1.161 544 I CB -0.214 37.633 38.000 -0.255 0.000 1.012 544 I HN 0.194 nan 8.210 nan 0.000 0.421 545 E N 2.039 122.125 120.200 -0.191 0.000 2.269 545 E HA -0.164 4.187 4.350 0.001 0.000 0.223 545 E C -0.360 176.127 176.600 -0.188 0.000 1.244 545 E CA 0.584 56.885 56.400 -0.165 0.000 0.713 545 E CB -1.772 27.855 29.700 -0.121 0.000 1.178 545 E HN 0.592 nan 8.360 nan 0.000 0.370 546 T N 1.140 115.557 114.554 -0.228 0.000 2.933 546 T HA 0.052 4.403 4.350 0.001 0.000 0.306 546 T C 0.557 174.955 174.700 -0.503 0.000 1.045 546 T CA 0.404 62.270 62.100 -0.391 0.000 1.143 546 T CB 0.559 69.099 68.868 -0.546 0.000 1.003 546 T HN 0.115 nan 8.240 nan 0.000 0.540 547 K N 2.884 123.013 120.400 -0.452 0.000 2.419 547 K HA 0.346 4.666 4.320 0.001 0.000 0.244 547 K C -0.605 175.802 176.600 -0.321 0.000 1.045 547 K CA -0.262 55.837 56.287 -0.314 0.000 1.004 547 K CB 0.350 32.748 32.500 -0.170 0.000 1.376 547 K HN 0.447 nan 8.250 nan 0.000 0.460 548 F N 1.374 121.269 119.950 -0.091 0.000 2.410 548 F HA 0.102 4.630 4.527 0.001 0.000 0.334 548 F C 1.248 177.004 175.800 -0.072 0.000 1.134 548 F CA -0.403 57.542 58.000 -0.092 0.000 1.227 548 F CB 0.602 39.536 39.000 -0.110 0.000 1.194 548 F HN 0.339 nan 8.300 nan 0.000 0.571 549 E N 1.220 121.502 120.200 0.136 0.000 2.392 549 E HA 0.012 4.363 4.350 0.001 0.000 0.256 549 E C 0.859 177.490 176.600 0.053 0.000 1.145 549 E CA -0.568 55.869 56.400 0.061 0.000 0.929 549 E CB 0.590 30.311 29.700 0.035 0.000 0.998 549 E HN 0.594 nan 8.360 nan 0.000 0.442 550 M N 1.472 121.084 119.600 0.019 0.000 2.117 550 M HA -0.116 4.365 4.480 0.001 0.000 0.262 550 M C 1.715 178.010 176.300 -0.008 0.000 1.065 550 M CA 1.512 56.813 55.300 0.002 0.000 1.114 550 M CB -0.262 32.335 32.600 -0.005 0.000 1.361 550 M HN 0.666 nan 8.290 nan 0.000 0.408 551 I N -0.571 119.997 120.570 -0.005 0.000 2.493 551 I HA -0.292 3.879 4.170 0.001 0.000 0.254 551 I C 2.184 178.285 176.117 -0.027 0.000 1.160 551 I CA 1.239 62.532 61.300 -0.012 0.000 1.445 551 I CB -0.193 37.803 38.000 -0.006 0.000 1.086 551 I HN 0.336 nan 8.210 nan 0.000 0.433 552 K N 0.612 120.994 120.400 -0.030 0.000 2.137 552 K HA -0.047 4.274 4.320 0.001 0.000 0.202 552 K C 2.015 178.515 176.600 -0.167 0.000 1.052 552 K CA 0.846 57.084 56.287 -0.083 0.000 0.961 552 K CB 0.018 32.492 32.500 -0.043 0.000 0.741 552 K HN 0.222 nan 8.250 nan 0.000 0.452 553 L N 0.834 121.980 121.223 -0.127 0.000 2.042 553 L HA -0.201 4.140 4.340 0.001 0.000 0.210 553 L C 2.305 179.111 176.870 -0.107 0.000 1.076 553 L CA 1.290 56.040 54.840 -0.149 0.000 0.749 553 L CB -0.410 41.608 42.059 -0.069 0.000 0.893 553 L HN 0.213 nan 8.230 nan 0.000 0.432 554 I N -0.290 120.244 120.570 -0.061 0.000 2.315 554 I HA -0.281 3.889 4.170 0.001 0.000 0.248 554 I C 2.203 178.307 176.117 -0.022 0.000 1.117 554 I CA 1.292 62.576 61.300 -0.027 0.000 1.404 554 I CB -0.291 37.703 38.000 -0.009 0.000 1.071 554 I HN 0.250 nan 8.210 nan 0.000 0.419 555 D N 1.195 121.566 120.400 -0.048 0.000 2.123 555 D HA -0.176 4.464 4.640 0.001 0.000 0.196 555 D C 2.137 178.404 176.300 -0.055 0.000 0.992 555 D CA 1.441 55.413 54.000 -0.046 0.000 0.833 555 D CB -0.034 40.729 40.800 -0.062 0.000 0.954 555 D HN 0.298 nan 8.370 nan 0.000 0.455 556 I N 0.273 120.774 120.570 -0.115 0.000 2.226 556 I HA -0.239 3.932 4.170 0.001 0.000 0.245 556 I C 2.466 178.574 176.117 -0.015 0.000 1.100 556 I CA 1.085 62.313 61.300 -0.120 0.000 1.374 556 I CB -0.346 37.503 38.000 -0.253 0.000 1.057 556 I HN 0.027 nan 8.210 nan 0.000 0.413 557 A N 0.568 123.395 122.820 0.011 0.000 1.933 557 A HA -0.216 4.104 4.320 0.001 0.000 0.218 557 A C 2.465 180.199 177.584 0.251 0.000 1.175 557 A CA 1.450 53.572 52.037 0.143 0.000 0.628 557 A CB -0.590 18.461 19.000 0.084 0.000 0.814 557 A HN 0.309 nan 8.150 nan 0.000 0.444 558 R N -0.483 120.096 120.500 0.131 0.000 2.073 558 R HA -0.163 4.177 4.340 0.001 0.000 0.234 558 R C 2.419 178.766 176.300 0.079 0.000 1.134 558 R CA 1.854 58.017 56.100 0.105 0.000 0.952 558 R CB -0.316 30.019 30.300 0.058 0.000 0.850 558 R HN 0.703 nan 8.270 nan 0.000 0.433 559 Q N -0.860 118.975 119.800 0.059 0.000 2.084 559 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 559 Q C 1.990 178.016 176.000 0.044 0.000 0.978 559 Q CA 2.100 57.931 55.803 0.048 0.000 0.844 559 Q CB -0.053 28.703 28.738 0.032 0.000 0.898 559 Q HN 0.380 nan 8.270 nan 0.000 0.426 560 T N 0.923 115.526 114.554 0.083 0.000 2.746 560 T HA -0.163 4.188 4.350 0.001 0.000 0.267 560 T C 1.921 176.591 174.700 -0.050 0.000 1.039 560 T CA 1.292 63.444 62.100 0.088 0.000 1.142 560 T CB -0.276 68.740 68.868 0.247 0.000 0.866 560 T HN 0.401 nan 8.240 nan 0.000 0.444 561 A N 1.646 124.449 122.820 -0.028 0.000 1.930 561 A HA -0.132 4.189 4.320 0.001 0.000 0.217 561 A C 2.381 179.812 177.584 -0.255 0.000 1.175 561 A CA 1.108 52.983 52.037 -0.270 0.000 0.627 561 A CB -0.501 18.414 19.000 -0.142 0.000 0.815 561 A HN 0.464 nan 8.150 nan 0.000 0.443 562 Q N -0.409 119.327 119.800 -0.106 0.000 2.045 562 Q HA -0.197 4.144 4.340 0.001 0.000 0.206 562 Q C 2.239 178.087 176.000 -0.253 0.000 0.991 562 Q CA 1.767 57.525 55.803 -0.076 0.000 0.851 562 Q CB -0.909 27.875 28.738 0.077 0.000 0.911 562 Q HN 0.639 nan 8.270 nan 0.000 0.418 563 G N 1.196 109.841 108.800 -0.258 0.000 2.459 563 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 563 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 563 G C 1.452 176.116 174.900 -0.393 0.000 1.183 563 G CA 1.114 46.004 45.100 -0.349 0.000 0.776 563 G HN 0.124 nan 8.290 nan 0.000 0.552 564 M N 0.827 120.079 119.600 -0.580 0.000 2.080 564 M HA -0.054 4.426 4.480 0.001 0.000 0.260 564 M C 2.069 177.772 176.300 -0.995 0.000 1.068 564 M CA 1.438 56.134 55.300 -1.007 0.000 1.109 564 M CB -1.290 30.119 32.600 -1.985 0.000 1.342 564 M HN 0.238 nan 8.290 nan 0.000 0.405 565 D N -0.648 119.288 120.400 -0.774 0.000 2.133 565 D HA -0.249 4.392 4.640 0.001 0.000 0.192 565 D C 1.994 178.150 176.300 -0.239 0.000 1.001 565 D CA 1.535 55.316 54.000 -0.365 0.000 0.844 565 D CB -0.273 40.422 40.800 -0.175 0.000 0.944 565 D HN 0.422 nan 8.370 nan 0.000 0.447 566 Y N 0.610 120.686 120.300 -0.374 0.000 2.114 566 Y HA -0.152 4.398 4.550 0.001 0.000 0.284 566 Y C 2.187 177.966 175.900 -0.201 0.000 1.143 566 Y CA 1.607 59.526 58.100 -0.302 0.000 1.135 566 Y CB -0.395 37.741 38.460 -0.540 0.000 0.980 566 Y HN 0.017 nan 8.280 nan 0.000 0.499 567 L N -0.688 120.473 121.223 -0.104 0.000 2.013 567 L HA -0.331 4.009 4.340 0.001 0.000 0.212 567 L C 2.497 179.370 176.870 0.006 0.000 1.073 567 L CA 1.994 56.803 54.840 -0.052 0.000 0.753 567 L CB -0.951 41.126 42.059 0.031 0.000 0.890 567 L HN 0.411 nan 8.230 nan 0.000 0.432 568 H N -0.710 118.225 119.070 -0.225 0.000 2.353 568 H HA -0.136 4.421 4.556 0.001 0.000 0.300 568 H C 2.331 177.439 175.328 -0.365 0.000 1.090 568 H CA 0.700 56.524 56.048 -0.373 0.000 1.327 568 H CB 0.090 29.477 29.762 -0.627 0.000 1.383 568 H HN 0.421 nan 8.280 nan 0.000 0.508 569 A N 1.457 124.163 122.820 -0.190 0.000 1.978 569 A HA -0.143 4.178 4.320 0.001 0.000 0.220 569 A C 1.772 179.240 177.584 -0.194 0.000 1.170 569 A CA 1.261 53.180 52.037 -0.198 0.000 0.636 569 A CB -0.038 18.834 19.000 -0.213 0.000 0.810 569 A HN 0.206 nan 8.150 nan 0.000 0.448 570 K N 0.044 120.292 120.400 -0.254 0.000 2.520 570 K HA 0.244 4.564 4.320 0.001 0.000 0.205 570 K C 0.240 176.800 176.600 -0.068 0.000 1.035 570 K CA 0.452 56.622 56.287 -0.195 0.000 1.188 570 K CB -0.138 32.189 32.500 -0.288 0.000 0.894 570 K HN 0.292 nan 8.250 nan 0.000 0.497 571 S N 0.717 116.425 115.700 0.013 0.000 3.641 571 S HA -0.157 4.314 4.470 0.001 0.000 0.346 571 S C 0.076 174.752 174.600 0.126 0.000 1.074 571 S CA 0.377 58.664 58.200 0.145 0.000 1.026 571 S CB -1.458 61.793 63.200 0.084 0.000 0.908 571 S HN 0.381 nan 8.310 nan 0.000 0.479 572 I N 1.400 122.050 120.570 0.133 0.000 2.339 572 I HA 0.425 4.595 4.170 0.001 0.000 0.290 572 I C 0.259 176.508 176.117 0.220 0.000 0.994 572 I CA -0.542 60.818 61.300 0.099 0.000 1.191 572 I CB 1.264 39.278 38.000 0.022 0.000 1.343 572 I HN 0.146 nan 8.210 nan 0.000 0.458 573 I N 5.668 126.312 120.570 0.125 0.000 2.325 573 I HA 0.109 4.280 4.170 0.001 0.000 0.291 573 I C 1.442 177.639 176.117 0.132 0.000 1.019 573 I CA -0.342 61.055 61.300 0.162 0.000 1.302 573 I CB 0.905 38.916 38.000 0.018 0.000 1.401 573 I HN 0.667 nan 8.210 nan 0.000 0.485 574 H N 7.120 126.280 119.070 0.150 0.000 2.321 574 H HA -0.057 4.500 4.556 0.001 0.000 0.300 574 H C 1.393 176.707 175.328 -0.023 0.000 1.087 574 H CA 1.943 58.025 56.048 0.057 0.000 1.319 574 H CB 0.357 30.170 29.762 0.085 0.000 1.379 574 H HN 0.653 nan 8.280 nan 0.000 0.501 575 R N -1.139 119.500 120.500 0.232 0.000 3.749 575 R HA -0.174 4.166 4.340 0.001 0.000 0.476 575 R C -0.363 176.014 176.300 0.129 0.000 0.814 575 R CA 1.371 57.461 56.100 -0.017 0.000 1.494 575 R CB -1.254 28.776 30.300 -0.450 0.000 2.164 575 R HN 0.343 nan 8.270 nan 0.000 0.473 576 D N -0.013 120.591 120.400 0.341 0.000 3.007 576 D HA 0.133 4.773 4.640 0.001 0.000 0.363 576 D C -1.145 175.123 176.300 -0.054 0.000 1.474 576 D CA -0.349 53.767 54.000 0.194 0.000 0.767 576 D CB 0.336 41.246 40.800 0.184 0.000 1.227 576 D HN 0.044 nan 8.370 nan 0.000 0.471 577 L N 2.259 123.346 121.223 -0.227 0.000 2.410 577 L HA 0.341 4.682 4.340 0.001 0.000 0.273 577 L C -0.082 176.620 176.870 -0.281 0.000 1.144 577 L CA 0.698 55.301 54.840 -0.395 0.000 0.863 577 L CB -0.020 41.921 42.059 -0.196 0.000 1.140 577 L HN 0.162 nan 8.230 nan 0.000 0.463 578 K N 0.960 121.089 120.400 -0.452 0.000 2.579 578 K HA 0.365 4.686 4.320 0.001 0.000 0.284 578 K C 0.341 176.664 176.600 -0.462 0.000 0.990 578 K CA -0.144 55.552 56.287 -0.985 0.000 0.880 578 K CB 0.889 32.448 32.500 -1.569 0.000 1.488 578 K HN 0.307 nan 8.250 nan 0.000 0.425 579 S N -0.294 115.246 115.700 -0.267 0.000 2.442 579 S HA -0.202 4.268 4.470 0.001 0.000 0.236 579 S C 1.289 175.924 174.600 0.058 0.000 1.007 579 S CA 1.357 59.598 58.200 0.068 0.000 0.965 579 S CB -0.587 62.813 63.200 0.334 0.000 0.773 579 S HN 0.705 nan 8.310 nan 0.000 0.504 580 N N 1.601 120.266 118.700 -0.058 0.000 2.459 580 N HA -0.006 4.735 4.740 0.001 0.000 0.181 580 N C 0.410 175.891 175.510 -0.049 0.000 1.046 580 N CA 0.608 53.623 53.050 -0.058 0.000 0.904 580 N CB -0.176 38.175 38.487 -0.226 0.000 0.964 580 N HN 0.346 nan 8.380 nan 0.000 0.444 581 N N 0.466 119.163 118.700 -0.004 0.000 2.268 581 N HA 0.179 4.919 4.740 0.001 0.000 0.204 581 N C -0.640 175.012 175.510 0.237 0.000 1.124 581 N CA 0.131 53.319 53.050 0.230 0.000 0.838 581 N CB 0.705 39.306 38.487 0.191 0.000 0.994 581 N HN 0.274 nan 8.380 nan 0.000 0.489 582 I N 0.993 121.614 120.570 0.084 0.000 2.371 582 I HA 0.212 4.382 4.170 0.001 0.000 0.282 582 I C -0.588 175.555 176.117 0.043 0.000 1.031 582 I CA -0.728 60.631 61.300 0.098 0.000 1.180 582 I CB 0.605 38.639 38.000 0.056 0.000 1.336 582 I HN -0.168 nan 8.210 nan 0.000 0.467 583 F N 6.765 126.653 119.950 -0.105 0.000 2.384 583 F HA 0.461 4.988 4.527 0.001 0.000 0.338 583 F C -0.199 175.578 175.800 -0.037 0.000 1.103 583 F CA -0.360 57.523 58.000 -0.195 0.000 1.157 583 F CB 0.960 39.767 39.000 -0.322 0.000 1.167 583 F HN 0.221 nan 8.300 nan 0.000 0.529 584 L N 6.480 127.447 121.223 -0.428 0.000 2.321 584 L HA 0.199 4.540 4.340 0.001 0.000 0.272 584 L C -0.154 176.690 176.870 -0.044 0.000 1.050 584 L CA -0.388 54.359 54.840 -0.155 0.000 0.893 584 L CB 0.140 42.123 42.059 -0.128 0.000 1.272 584 L HN 0.610 nan 8.230 nan 0.000 0.435 585 H N 4.831 123.953 119.070 0.087 0.000 3.082 585 H HA -0.018 4.538 4.556 0.001 0.000 0.275 585 H C 0.103 175.474 175.328 0.072 0.000 1.032 585 H CA -0.046 56.101 56.048 0.165 0.000 1.477 585 H CB 0.370 30.231 29.762 0.165 0.000 1.520 585 H HN 0.652 nan 8.280 nan 0.000 0.521 586 E N 3.356 123.635 120.200 0.133 0.000 2.722 586 E HA -0.281 4.069 4.350 0.001 0.000 0.265 586 E C -0.421 176.192 176.600 0.022 0.000 1.081 586 E CA 0.730 57.144 56.400 0.024 0.000 0.781 586 E CB -0.941 28.698 29.700 -0.101 0.000 1.372 586 E HN 0.899 nan 8.360 nan 0.000 0.423 587 D N -2.501 117.921 120.400 0.037 0.000 2.837 587 D HA -0.237 4.404 4.640 0.001 0.000 0.230 587 D C 0.386 176.663 176.300 -0.039 0.000 1.152 587 D CA 1.544 55.543 54.000 -0.002 0.000 0.736 587 D CB -1.127 39.693 40.800 0.033 0.000 1.084 587 D HN 0.393 nan 8.370 nan 0.000 0.429 588 L N -1.246 119.958 121.223 -0.033 0.000 3.383 588 L HA 0.179 4.520 4.340 0.001 0.000 0.169 588 L C 0.327 177.178 176.870 -0.032 0.000 1.161 588 L CA 0.755 55.569 54.840 -0.043 0.000 0.847 588 L CB 0.110 42.144 42.059 -0.043 0.000 1.514 588 L HN -0.045 nan 8.230 nan 0.000 0.582 589 T N 1.038 115.597 114.554 0.009 0.000 2.907 589 T HA 0.414 4.764 4.350 0.001 0.000 0.298 589 T C -0.261 174.494 174.700 0.092 0.000 1.017 589 T CA -0.280 61.850 62.100 0.050 0.000 1.118 589 T CB 1.443 70.362 68.868 0.085 0.000 0.948 589 T HN 0.003 nan 8.240 nan 0.000 0.531 590 V N 4.451 124.407 119.914 0.070 0.000 2.509 590 V HA 0.345 4.466 4.120 0.001 0.000 0.284 590 V C 0.102 176.276 176.094 0.133 0.000 1.047 590 V CA -0.462 61.889 62.300 0.086 0.000 0.952 590 V CB 1.145 32.995 31.823 0.046 0.000 0.988 590 V HN 0.683 nan 8.190 nan 0.000 0.469 591 K N 5.806 126.319 120.400 0.189 0.000 2.535 591 K HA 0.536 4.856 4.320 0.001 0.000 0.253 591 K C -0.739 176.019 176.600 0.262 0.000 0.953 591 K CA -0.368 56.038 56.287 0.198 0.000 0.863 591 K CB 2.236 34.851 32.500 0.192 0.000 1.111 591 K HN 0.491 nan 8.250 nan 0.000 0.431 592 I N 1.335 122.015 120.570 0.183 0.000 2.638 592 I HA 0.364 4.535 4.170 0.001 0.000 0.286 592 I C 0.988 177.222 176.117 0.196 0.000 1.088 592 I CA 0.324 61.752 61.300 0.213 0.000 1.397 592 I CB 1.221 39.295 38.000 0.124 0.000 1.414 592 I HN 0.727 nan 8.210 nan 0.000 0.566 593 G N 3.529 112.479 108.800 0.250 0.000 2.490 593 G HA2 0.217 4.178 3.960 0.001 0.000 0.308 593 G HA3 0.217 4.178 3.960 0.001 0.000 0.308 593 G C -2.112 172.791 174.900 0.005 0.000 1.286 593 G CA -0.369 44.670 45.100 -0.102 0.000 0.825 593 G HN 0.433 nan 8.290 nan 0.000 0.479 594 D N -0.219 120.017 120.400 -0.273 0.000 2.464 594 D HA 0.472 5.112 4.640 0.001 0.000 0.243 594 D C -0.234 175.947 176.300 -0.199 0.000 1.104 594 D CA -0.696 53.235 54.000 -0.114 0.000 0.883 594 D CB 0.641 41.340 40.800 -0.168 0.000 1.050 594 D HN 0.101 nan 8.370 nan 0.000 0.524 595 F N 1.042 120.998 119.950 0.010 0.000 2.732 595 F HA 0.302 4.830 4.527 0.001 0.000 0.303 595 F C 1.683 177.487 175.800 0.007 0.000 1.110 595 F CA -0.200 57.798 58.000 -0.003 0.000 1.355 595 F CB 0.656 39.660 39.000 0.006 0.000 1.081 595 F HN 0.262 nan 8.300 nan 0.000 0.565 596 G N 0.333 109.219 108.800 0.142 0.000 2.437 596 G HA2 0.673 4.634 3.960 0.001 0.000 0.319 596 G HA3 0.673 4.634 3.960 0.001 0.000 0.319 596 G C -0.913 174.058 174.900 0.119 0.000 1.158 596 G CA -0.295 44.873 45.100 0.113 0.000 0.899 596 G HN 0.053 nan 8.290 nan 0.000 0.502 615 G N 1.635 110.518 108.800 0.139 0.000 3.233 615 G HA2 0.230 4.191 3.960 0.001 0.000 0.227 615 G HA3 0.230 4.191 3.960 0.001 0.000 0.227 615 G C 0.689 175.731 174.900 0.236 0.000 1.175 615 G CA 0.491 45.686 45.100 0.159 0.000 0.781 615 G HN 0.580 nan 8.290 nan 0.000 0.542 616 S N -0.045 115.811 115.700 0.259 0.000 2.663 616 S HA 0.130 4.600 4.470 0.001 0.000 0.243 616 S C 1.894 176.794 174.600 0.499 0.000 1.009 616 S CA -0.098 58.337 58.200 0.390 0.000 0.988 616 S CB -0.333 62.992 63.200 0.209 0.000 0.896 616 S HN 0.381 nan 8.310 nan 0.000 0.502 617 I N 0.132 120.914 120.570 0.353 0.000 2.194 617 I HA -0.175 3.996 4.170 0.001 0.000 0.246 617 I C 2.130 178.390 176.117 0.238 0.000 1.093 617 I CA 1.373 62.821 61.300 0.246 0.000 1.355 617 I CB -0.870 37.226 38.000 0.160 0.000 1.046 617 I HN 0.199 nan 8.210 nan 0.000 0.413 618 L N -0.386 120.938 121.223 0.168 0.000 2.187 618 L HA -0.155 4.186 4.340 0.001 0.000 0.213 618 L C 2.023 178.781 176.870 -0.188 0.000 1.100 618 L CA 1.322 56.053 54.840 -0.181 0.000 0.765 618 L CB -0.595 40.989 42.059 -0.791 0.000 0.904 618 L HN 0.509 nan 8.230 nan 0.000 0.437 619 W N -0.989 120.439 121.300 0.214 0.000 3.316 619 W HA 0.252 4.912 4.660 0.001 0.000 0.327 619 W C 0.443 177.160 176.519 0.330 0.000 1.232 619 W CA -0.453 57.046 57.345 0.257 0.000 1.805 619 W CB -0.029 29.549 29.460 0.195 0.000 1.090 619 W HN 0.089 nan 8.180 nan 0.000 0.654 620 M N 0.922 120.757 119.600 0.393 0.000 2.120 620 M HA 0.363 4.844 4.480 0.001 0.000 0.354 620 M C 0.705 176.933 176.300 -0.119 0.000 1.287 620 M CA -0.222 55.193 55.300 0.192 0.000 1.103 620 M CB 1.142 33.816 32.600 0.124 0.000 1.623 620 M HN -0.228 nan 8.290 nan 0.000 0.471 621 A N 5.578 128.176 122.820 -0.370 0.000 2.507 621 A HA 0.197 4.517 4.320 0.001 0.000 0.235 621 A C -1.729 175.532 177.584 -0.539 0.000 1.070 621 A CA -1.034 50.419 52.037 -0.975 0.000 0.768 621 A CB -0.438 18.251 19.000 -0.518 0.000 1.011 621 A HN 0.629 nan 8.150 nan 0.000 0.502 622 P HA -0.209 nan 4.420 nan 0.000 0.216 622 P C 0.836 177.991 177.300 -0.241 0.000 1.154 622 P CA 1.962 64.877 63.100 -0.308 0.000 0.865 622 P CB 0.068 31.611 31.700 -0.262 0.000 0.789 623 E N -0.795 119.267 120.200 -0.230 0.000 2.085 623 E HA -0.127 4.224 4.350 0.001 0.000 0.194 623 E C 1.963 178.435 176.600 -0.214 0.000 0.994 623 E CA 1.059 57.344 56.400 -0.192 0.000 0.801 623 E CB -1.399 28.200 29.700 -0.167 0.000 0.743 623 E HN 0.084 nan 8.360 nan 0.000 0.453 624 V N 1.068 120.837 119.914 -0.242 0.000 2.283 624 V HA -0.175 3.946 4.120 0.001 0.000 0.243 624 V C 2.256 178.246 176.094 -0.174 0.000 1.039 624 V CA 1.496 63.631 62.300 -0.274 0.000 1.016 624 V CB -0.386 31.294 31.823 -0.239 0.000 0.650 624 V HN 0.245 nan 8.190 nan 0.000 0.449 625 I N -0.377 120.112 120.570 -0.135 0.000 2.657 625 I HA -0.223 3.948 4.170 0.001 0.000 0.261 625 I C 2.463 178.531 176.117 -0.082 0.000 1.212 625 I CA 1.187 62.438 61.300 -0.082 0.000 1.453 625 I CB -0.090 37.860 38.000 -0.084 0.000 1.092 625 I HN 0.184 nan 8.210 nan 0.000 0.452 626 R N 0.370 120.803 120.500 -0.112 0.000 2.313 626 R HA 0.094 4.435 4.340 0.001 0.000 0.199 626 R C 0.675 176.935 176.300 -0.068 0.000 0.958 626 R CA 0.120 56.163 56.100 -0.095 0.000 1.047 626 R CB 0.094 30.321 30.300 -0.122 0.000 0.955 626 R HN 0.276 nan 8.270 nan 0.000 0.481 627 M N 0.700 120.258 119.600 -0.070 0.000 2.360 627 M HA -0.280 4.200 4.480 0.001 0.000 0.202 627 M C -0.795 175.474 176.300 -0.052 0.000 0.390 627 M CA 0.835 56.106 55.300 -0.049 0.000 0.470 627 M CB -1.636 30.954 32.600 -0.017 0.000 1.637 627 M HN 0.174 nan 8.290 nan 0.000 0.885 628 Q N 0.494 120.248 119.800 -0.077 0.000 2.421 628 Q HA 0.083 4.423 4.340 0.001 0.000 0.255 628 Q C 1.026 176.992 176.000 -0.056 0.000 1.013 628 Q CA -0.328 55.434 55.803 -0.068 0.000 0.895 628 Q CB 0.868 29.555 28.738 -0.085 0.000 1.271 628 Q HN 0.294 nan 8.270 nan 0.000 0.460 629 D N 1.557 121.932 120.400 -0.041 0.000 2.077 629 D HA -0.120 4.521 4.640 0.001 0.000 0.193 629 D C 0.161 176.441 176.300 -0.033 0.000 0.989 629 D CA 1.112 55.094 54.000 -0.030 0.000 0.831 629 D CB 0.180 40.966 40.800 -0.023 0.000 0.979 629 D HN 0.481 nan 8.370 nan 0.000 0.449 630 K N 2.485 122.862 120.400 -0.040 0.000 2.447 630 K HA -0.042 4.279 4.320 0.001 0.000 0.281 630 K C -0.114 176.454 176.600 -0.054 0.000 1.031 630 K CA -0.323 55.940 56.287 -0.041 0.000 1.019 630 K CB 0.125 32.599 32.500 -0.042 0.000 0.918 630 K HN -0.154 nan 8.250 nan 0.000 0.476 631 N N 4.576 123.256 118.700 -0.034 0.000 2.142 631 N HA -0.117 4.624 4.740 0.001 0.000 0.282 631 N C -1.615 173.845 175.510 -0.083 0.000 1.342 631 N CA -0.695 52.342 53.050 -0.022 0.000 0.831 631 N CB 0.539 39.042 38.487 0.026 0.000 1.083 631 N HN 0.490 nan 8.380 nan 0.000 0.492 632 P HA 0.051 nan 4.420 nan 0.000 0.257 632 P C -0.769 176.364 177.300 -0.277 0.000 1.241 632 P CA 0.231 63.166 63.100 -0.275 0.000 0.816 632 P CB 0.122 31.592 31.700 -0.384 0.000 1.150 633 Y N 1.372 121.645 120.300 -0.044 0.000 2.319 633 Y HA 0.362 4.913 4.550 0.001 0.000 0.328 633 Y C 1.509 177.355 175.900 -0.091 0.000 1.133 633 Y CA 0.278 58.356 58.100 -0.036 0.000 1.265 633 Y CB 0.834 39.282 38.460 -0.020 0.000 1.218 633 Y HN -0.003 nan 8.280 nan 0.000 0.508 634 S N 1.299 117.044 115.700 0.076 0.000 2.688 634 S HA 0.417 4.888 4.470 0.001 0.000 0.275 634 S C 0.149 174.741 174.600 -0.013 0.000 1.175 634 S CA -0.986 57.150 58.200 -0.106 0.000 0.818 634 S CB 0.242 63.383 63.200 -0.098 0.000 1.157 634 S HN 0.556 nan 8.310 nan 0.000 0.482 635 F N 0.919 120.841 119.950 -0.047 0.000 2.161 635 F HA -0.153 4.375 4.527 0.001 0.000 0.300 635 F C 2.711 178.627 175.800 0.193 0.000 1.089 635 F CA 1.313 59.276 58.000 -0.061 0.000 1.282 635 F CB -0.258 38.664 39.000 -0.130 0.000 1.010 635 F HN 0.518 nan 8.300 nan 0.000 0.485 636 Q N 0.161 120.128 119.800 0.279 0.000 2.172 636 Q HA -0.133 4.207 4.340 0.001 0.000 0.200 636 Q C 2.383 178.522 176.000 0.230 0.000 0.964 636 Q CA 1.591 57.518 55.803 0.207 0.000 0.855 636 Q CB -0.343 28.470 28.738 0.124 0.000 0.918 636 Q HN 0.402 nan 8.270 nan 0.000 0.444 637 S N 0.115 115.949 115.700 0.225 0.000 2.383 637 S HA -0.152 4.319 4.470 0.001 0.000 0.227 637 S C 1.340 176.165 174.600 0.375 0.000 1.026 637 S CA 1.181 59.531 58.200 0.250 0.000 0.981 637 S CB -0.202 63.110 63.200 0.187 0.000 0.818 637 S HN 0.191 nan 8.310 nan 0.000 0.472 638 D N 1.561 122.223 120.400 0.436 0.000 2.144 638 D HA -0.032 4.609 4.640 0.001 0.000 0.199 638 D C 2.078 178.699 176.300 0.536 0.000 0.984 638 D CA 0.996 55.309 54.000 0.521 0.000 0.834 638 D CB -0.522 40.700 40.800 0.704 0.000 0.955 638 D HN 0.331 nan 8.370 nan 0.000 0.465 639 V N 0.386 120.545 119.914 0.408 0.000 2.295 639 V HA -0.274 3.846 4.120 0.001 0.000 0.246 639 V C 2.147 178.412 176.094 0.285 0.000 1.049 639 V CA 1.468 63.856 62.300 0.148 0.000 1.024 639 V CB -0.702 31.068 31.823 -0.089 0.000 0.648 639 V HN 0.219 nan 8.190 nan 0.000 0.447 640 Y N 1.386 121.800 120.300 0.190 0.000 2.114 640 Y HA -0.331 4.220 4.550 0.001 0.000 0.282 640 Y C 2.422 178.461 175.900 0.231 0.000 1.165 640 Y CA 2.031 60.233 58.100 0.170 0.000 1.148 640 Y CB -0.518 38.022 38.460 0.132 0.000 0.972 640 Y HN 0.167 nan 8.280 nan 0.000 0.504 641 A N -0.134 122.977 122.820 0.485 0.000 1.908 641 A HA -0.263 4.057 4.320 0.001 0.000 0.218 641 A C 2.171 179.992 177.584 0.396 0.000 1.181 641 A CA 1.726 54.049 52.037 0.476 0.000 0.627 641 A CB -1.588 17.683 19.000 0.452 0.000 0.818 641 A HN 0.680 nan 8.150 nan 0.000 0.445 642 F N 1.224 121.324 119.950 0.250 0.000 2.126 642 F HA -0.051 4.477 4.527 0.001 0.000 0.299 642 F C 2.287 178.160 175.800 0.122 0.000 1.096 642 F CA 1.511 59.645 58.000 0.223 0.000 1.255 642 F CB -0.714 38.481 39.000 0.325 0.000 0.997 642 F HN 0.199 nan 8.300 nan 0.000 0.479 643 G N 1.041 109.871 108.800 0.050 0.000 2.442 643 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 643 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 643 G C 1.659 176.451 174.900 -0.181 0.000 1.141 643 G CA 1.113 46.130 45.100 -0.138 0.000 0.763 643 G HN 0.381 nan 8.290 nan 0.000 0.554 644 I N 0.870 121.350 120.570 -0.150 0.000 2.286 644 I HA -0.082 4.089 4.170 0.001 0.000 0.245 644 I C 2.951 179.116 176.117 0.080 0.000 1.104 644 I CA 0.630 61.862 61.300 -0.113 0.000 1.397 644 I CB -1.034 36.840 38.000 -0.210 0.000 1.072 644 I HN 0.033 nan 8.210 nan 0.000 0.417 645 V N 1.195 121.210 119.914 0.169 0.000 2.392 645 V HA -0.268 3.853 4.120 0.001 0.000 0.249 645 V C 2.604 178.661 176.094 -0.061 0.000 1.059 645 V CA 1.482 63.862 62.300 0.135 0.000 1.051 645 V CB -0.583 31.274 31.823 0.057 0.000 0.658 645 V HN 0.348 nan 8.190 nan 0.000 0.455 646 L N -1.435 119.646 121.223 -0.237 0.000 2.093 646 L HA -0.193 4.147 4.340 0.001 0.000 0.208 646 L C 2.466 179.287 176.870 -0.082 0.000 1.085 646 L CA 1.966 56.665 54.840 -0.235 0.000 0.755 646 L CB -0.606 41.268 42.059 -0.309 0.000 0.904 646 L HN 0.437 nan 8.230 nan 0.000 0.435 647 Y N 1.129 121.337 120.300 -0.153 0.000 2.145 647 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 647 Y C 2.513 178.367 175.900 -0.076 0.000 1.145 647 Y CA 1.758 59.782 58.100 -0.127 0.000 1.148 647 Y CB -0.095 38.259 38.460 -0.176 0.000 0.981 647 Y HN 0.141 nan 8.280 nan 0.000 0.507 648 E N 0.164 120.415 120.200 0.085 0.000 2.097 648 E HA -0.253 4.098 4.350 0.001 0.000 0.196 648 E C 2.179 178.764 176.600 -0.025 0.000 1.000 648 E CA 1.780 58.236 56.400 0.093 0.000 0.804 648 E CB -0.313 29.552 29.700 0.275 0.000 0.740 648 E HN 0.524 nan 8.360 nan 0.000 0.454 649 L N -0.146 121.048 121.223 -0.048 0.000 2.056 649 L HA -0.172 4.169 4.340 0.001 0.000 0.207 649 L C 2.410 179.223 176.870 -0.096 0.000 1.078 649 L CA 0.656 55.455 54.840 -0.069 0.000 0.749 649 L CB -0.214 41.791 42.059 -0.090 0.000 0.901 649 L HN 0.227 nan 8.230 nan 0.000 0.433 650 M N -0.836 118.680 119.600 -0.140 0.000 2.349 650 M HA -0.048 4.432 4.480 0.001 0.000 0.266 650 M C 2.283 178.463 176.300 -0.200 0.000 1.076 650 M CA 1.655 56.866 55.300 -0.147 0.000 1.126 650 M CB -1.266 31.256 32.600 -0.130 0.000 1.392 650 M HN 0.382 nan 8.290 nan 0.000 0.440 651 T N -4.169 110.189 114.554 -0.327 0.000 3.014 651 T HA 0.381 4.731 4.350 0.001 0.000 0.250 651 T C 1.535 176.100 174.700 -0.224 0.000 1.060 651 T CA 0.836 62.720 62.100 -0.359 0.000 1.040 651 T CB 0.155 68.592 68.868 -0.718 0.000 0.971 651 T HN 0.489 nan 8.240 nan 0.000 0.497 652 G N 1.694 110.396 108.800 -0.163 0.000 2.184 652 G HA2 -0.248 3.713 3.960 0.001 0.000 0.264 652 G HA3 -0.248 3.713 3.960 0.001 0.000 0.264 652 G C -0.108 174.797 174.900 0.008 0.000 0.975 652 G CA 0.567 45.618 45.100 -0.081 0.000 0.642 652 G HN 0.965 nan 8.290 nan 0.000 0.536 653 Q N -0.944 118.863 119.800 0.011 0.000 2.683 653 Q HA 0.815 5.155 4.340 0.001 0.000 0.302 653 Q C -0.361 175.697 176.000 0.097 0.000 1.042 653 Q CA -1.295 54.573 55.803 0.108 0.000 0.773 653 Q CB 1.451 30.191 28.738 0.005 0.000 1.508 653 Q HN 0.235 nan 8.270 nan 0.000 0.459 654 L N 1.314 122.493 121.223 -0.074 0.000 2.375 654 L HA 0.482 4.822 4.340 0.001 0.000 0.271 654 L C -2.136 174.698 176.870 -0.060 0.000 1.107 654 L CA -2.028 52.730 54.840 -0.137 0.000 0.806 654 L CB 0.652 42.549 42.059 -0.270 0.000 1.146 654 L HN 0.450 nan 8.230 nan 0.000 0.447 655 P HA 0.158 nan 4.420 nan 0.000 0.277 655 P C -1.214 175.764 177.300 -0.537 0.000 1.240 655 P CA -0.170 62.541 63.100 -0.648 0.000 0.798 655 P CB 0.248 31.069 31.700 -1.466 0.000 0.979 656 Y N -1.043 119.216 120.300 -0.069 0.000 3.689 656 Y HA -0.230 4.321 4.550 0.001 0.000 0.221 656 Y C 1.451 177.339 175.900 -0.021 0.000 1.247 656 Y CA 0.677 58.749 58.100 -0.046 0.000 1.671 656 Y CB -3.319 35.103 38.460 -0.063 0.000 1.521 656 Y HN 0.415 nan 8.280 nan 0.000 0.632 657 S N -0.357 115.385 115.700 0.069 0.000 2.481 657 S HA -0.110 4.360 4.470 0.001 0.000 0.231 657 S C 1.412 176.046 174.600 0.057 0.000 0.996 657 S CA 0.752 58.980 58.200 0.047 0.000 0.942 657 S CB -0.161 63.050 63.200 0.019 0.000 0.768 657 S HN 0.672 nan 8.310 nan 0.000 0.520 658 N N 1.261 120.003 118.700 0.071 0.000 2.314 658 N HA 0.190 4.931 4.740 0.001 0.000 0.200 658 N C -0.228 175.319 175.510 0.062 0.000 1.135 658 N CA -0.201 52.884 53.050 0.059 0.000 0.835 658 N CB -0.249 38.270 38.487 0.054 0.000 0.989 658 N HN 0.469 nan 8.380 nan 0.000 0.478 659 I N 1.563 122.179 120.570 0.076 0.000 2.389 659 I HA 0.172 4.342 4.170 0.001 0.000 0.288 659 I C 0.133 176.283 176.117 0.056 0.000 0.999 659 I CA -0.834 60.502 61.300 0.060 0.000 1.129 659 I CB 1.704 39.737 38.000 0.056 0.000 1.288 659 I HN -0.044 nan 8.210 nan 0.000 0.444 660 N N 3.649 122.374 118.700 0.043 0.000 2.280 660 N HA 0.005 4.746 4.740 0.001 0.000 0.192 660 N C 0.011 175.544 175.510 0.038 0.000 1.109 660 N CA -0.086 52.989 53.050 0.041 0.000 0.855 660 N CB 0.165 38.673 38.487 0.034 0.000 0.974 660 N HN 0.437 nan 8.380 nan 0.000 0.482 661 N N 1.065 119.786 118.700 0.035 0.000 2.476 661 N HA 0.225 4.965 4.740 0.001 0.000 0.257 661 N C 0.272 175.802 175.510 0.033 0.000 0.970 661 N CA -0.252 52.816 53.050 0.031 0.000 0.938 661 N CB 1.150 39.651 38.487 0.023 0.000 1.144 661 N HN 0.057 nan 8.380 nan 0.000 0.500 662 R N 1.862 122.385 120.500 0.038 0.000 2.073 662 R HA -0.106 4.235 4.340 0.001 0.000 0.234 662 R C 0.694 177.018 176.300 0.040 0.000 1.134 662 R CA 1.410 57.536 56.100 0.043 0.000 0.952 662 R CB 0.123 30.454 30.300 0.052 0.000 0.850 662 R HN 0.582 nan 8.270 nan 0.000 0.433 663 D N 0.127 120.549 120.400 0.037 0.000 2.117 663 D HA -0.162 4.479 4.640 0.001 0.000 0.197 663 D C 1.966 178.309 176.300 0.071 0.000 0.987 663 D CA 1.142 55.167 54.000 0.041 0.000 0.829 663 D CB -0.067 40.741 40.800 0.014 0.000 0.961 663 D HN 0.053 nan 8.370 nan 0.000 0.460 664 Q N 0.422 120.257 119.800 0.059 0.000 2.084 664 Q HA -0.039 4.301 4.340 0.001 0.000 0.202 664 Q C 2.330 178.376 176.000 0.078 0.000 0.978 664 Q CA 0.760 56.621 55.803 0.097 0.000 0.844 664 Q CB -0.393 28.380 28.738 0.058 0.000 0.898 664 Q HN 0.389 nan 8.270 nan 0.000 0.426 665 I N -0.466 120.103 120.570 -0.002 0.000 2.142 665 I HA -0.296 3.874 4.170 0.001 0.000 0.240 665 I C 2.088 178.145 176.117 -0.100 0.000 1.078 665 I CA 1.028 62.258 61.300 -0.116 0.000 1.343 665 I CB -0.380 37.553 38.000 -0.112 0.000 1.046 665 I HN 0.169 nan 8.210 nan 0.000 0.405 666 I N 0.296 120.857 120.570 -0.014 0.000 2.145 666 I HA -0.373 3.797 4.170 0.001 0.000 0.244 666 I C 2.523 178.644 176.117 0.007 0.000 1.075 666 I CA 1.887 63.188 61.300 0.002 0.000 1.332 666 I CB -0.386 37.641 38.000 0.044 0.000 1.033 666 I HN 0.209 nan 8.210 nan 0.000 0.410 667 F N 0.693 120.597 119.950 -0.076 0.000 2.186 667 F HA -0.159 4.369 4.527 0.001 0.000 0.299 667 F C 2.312 178.049 175.800 -0.105 0.000 1.090 667 F CA 1.553 59.509 58.000 -0.072 0.000 1.307 667 F CB -0.156 38.826 39.000 -0.030 0.000 1.019 667 F HN -0.079 nan 8.300 nan 0.000 0.489 668 M N -0.960 118.502 119.600 -0.230 0.000 2.287 668 M HA -0.082 4.398 4.480 0.001 0.000 0.266 668 M C 2.039 178.134 176.300 -0.343 0.000 1.079 668 M CA 0.846 55.958 55.300 -0.313 0.000 1.146 668 M CB -0.253 32.304 32.600 -0.072 0.000 1.374 668 M HN 0.004 nan 8.290 nan 0.000 0.435 669 V N 0.389 120.123 119.914 -0.301 0.000 2.295 669 V HA -0.181 3.940 4.120 0.001 0.000 0.246 669 V C 2.587 178.513 176.094 -0.280 0.000 1.049 669 V CA 2.232 64.374 62.300 -0.263 0.000 1.024 669 V CB -1.605 30.085 31.823 -0.221 0.000 0.648 669 V HN 0.612 nan 8.190 nan 0.000 0.447 670 G N 0.119 108.741 108.800 -0.297 0.000 2.440 670 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 670 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 670 G C 1.581 176.233 174.900 -0.413 0.000 1.154 670 G CA 0.478 45.395 45.100 -0.304 0.000 0.767 670 G HN 0.370 nan 8.290 nan 0.000 0.552 671 R N 0.260 120.364 120.500 -0.661 0.000 2.310 671 R HA 0.146 4.486 4.340 0.001 0.000 0.202 671 R C 1.829 177.645 176.300 -0.807 0.000 0.933 671 R CA 0.606 56.166 56.100 -0.900 0.000 1.054 671 R CB -0.310 29.038 30.300 -1.586 0.000 0.985 671 R HN 0.479 nan 8.270 nan 0.000 0.489 672 G N 0.561 109.060 108.800 -0.502 0.000 2.159 672 G HA2 -0.334 3.626 3.960 0.001 0.000 0.256 672 G HA3 -0.334 3.626 3.960 0.001 0.000 0.256 672 G C 0.716 175.549 174.900 -0.111 0.000 0.977 672 G CA 0.401 45.347 45.100 -0.256 0.000 0.652 672 G HN 0.492 nan 8.290 nan 0.000 0.531 673 Y N -1.220 118.978 120.300 -0.169 0.000 2.395 673 Y HA 0.364 4.914 4.550 0.001 0.000 0.293 673 Y C 1.532 177.369 175.900 -0.104 0.000 1.123 673 Y CA 0.451 58.471 58.100 -0.133 0.000 1.227 673 Y CB 0.311 38.673 38.460 -0.163 0.000 1.012 673 Y HN 0.354 nan 8.280 nan 0.000 0.552 674 L N -0.144 121.079 121.223 0.000 0.000 2.365 674 L HA 0.541 4.882 4.340 0.001 0.000 0.273 674 L C -0.451 176.405 176.870 -0.022 0.000 1.000 674 L CA -0.432 54.379 54.840 -0.048 0.000 0.819 674 L CB 2.035 43.978 42.059 -0.194 0.000 1.284 674 L HN -0.143 nan 8.230 nan 0.000 0.418 675 S N 4.388 120.144 115.700 0.094 0.000 2.588 675 S HA 0.851 5.321 4.470 0.001 0.000 0.275 675 S C -2.949 171.784 174.600 0.222 0.000 1.130 675 S CA -1.131 57.163 58.200 0.157 0.000 0.855 675 S CB 1.804 65.054 63.200 0.083 0.000 1.116 675 S HN 0.506 nan 8.310 nan 0.000 0.472 676 P HA 0.239 nan 4.420 nan 0.000 0.271 676 P C -1.166 176.041 177.300 -0.155 0.000 1.218 676 P CA -0.066 62.840 63.100 -0.324 0.000 0.780 676 P CB 0.238 31.477 31.700 -0.767 0.000 0.901 677 D N 2.364 122.707 120.400 -0.095 0.000 2.435 677 D HA 0.049 4.690 4.640 0.001 0.000 0.230 677 D C 0.842 177.247 176.300 0.175 0.000 1.215 677 D CA 0.092 54.132 54.000 0.068 0.000 0.947 677 D CB -0.189 40.664 40.800 0.089 0.000 1.048 677 D HN 0.246 nan 8.370 nan 0.000 0.512 678 L N 2.346 123.638 121.223 0.115 0.000 2.551 678 L HA -0.076 4.264 4.340 0.001 0.000 0.228 678 L C 2.076 178.993 176.870 0.077 0.000 1.153 678 L CA 0.555 55.471 54.840 0.127 0.000 0.851 678 L CB -0.287 41.813 42.059 0.070 0.000 0.959 678 L HN 0.347 nan 8.230 nan 0.000 0.451 679 S N -1.330 114.407 115.700 0.062 0.000 2.603 679 S HA -0.009 4.462 4.470 0.001 0.000 0.220 679 S C 1.510 176.120 174.600 0.016 0.000 0.967 679 S CA -0.025 58.193 58.200 0.031 0.000 0.920 679 S CB -0.077 63.139 63.200 0.027 0.000 0.773 679 S HN 0.397 nan 8.310 nan 0.000 0.529 680 K N 1.595 122.007 120.400 0.020 0.000 2.426 680 K HA 0.159 4.479 4.320 0.001 0.000 0.193 680 K C 0.538 177.081 176.600 -0.095 0.000 1.028 680 K CA 0.276 56.544 56.287 -0.032 0.000 1.047 680 K CB 0.205 32.687 32.500 -0.031 0.000 0.821 680 K HN 0.534 nan 8.250 nan 0.000 0.513 681 V N 0.606 120.470 119.914 -0.082 0.000 2.572 681 V HA 0.133 4.254 4.120 0.001 0.000 0.291 681 V C 0.181 176.233 176.094 -0.070 0.000 1.039 681 V CA -0.935 61.303 62.300 -0.104 0.000 1.055 681 V CB 0.241 32.020 31.823 -0.072 0.000 0.969 681 V HN 0.134 nan 8.190 nan 0.000 0.482 682 R N 3.640 124.094 120.500 -0.076 0.000 2.817 682 R HA 0.087 4.428 4.340 0.001 0.000 0.264 682 R C 1.806 178.084 176.300 -0.037 0.000 1.009 682 R CA 0.548 56.615 56.100 -0.054 0.000 1.133 682 R CB 0.198 30.466 30.300 -0.053 0.000 1.013 682 R HN 1.058 nan 8.270 nan 0.000 0.453 683 S N 0.779 116.462 115.700 -0.029 0.000 2.406 683 S HA -0.138 4.333 4.470 0.001 0.000 0.228 683 S C 1.316 175.905 174.600 -0.018 0.000 1.020 683 S CA 0.922 59.109 58.200 -0.021 0.000 0.965 683 S CB -0.219 62.971 63.200 -0.017 0.000 0.798 683 S HN 0.786 nan 8.310 nan 0.000 0.488 684 N N 1.196 119.884 118.700 -0.020 0.000 2.571 684 N HA -0.020 4.721 4.740 0.001 0.000 0.189 684 N C 0.274 175.773 175.510 -0.017 0.000 1.154 684 N CA 0.206 53.246 53.050 -0.017 0.000 0.907 684 N CB -1.204 37.273 38.487 -0.016 0.000 0.977 684 N HN 0.481 nan 8.380 nan 0.000 0.449 685 C N 2.631 121.918 119.300 -0.022 0.000 2.482 685 C HA 0.387 4.848 4.460 0.001 0.000 0.378 685 C C -2.133 172.849 174.990 -0.015 0.000 1.284 685 C CA -1.773 57.231 59.018 -0.023 0.000 1.826 685 C CB -0.570 27.150 27.740 -0.034 0.000 2.473 685 C HN 0.282 nan 8.230 nan 0.000 0.562 686 P HA 0.093 nan 4.420 nan 0.000 0.264 686 P C 0.342 177.641 177.300 -0.002 0.000 1.183 686 P CA 0.328 63.426 63.100 -0.004 0.000 0.763 686 P CB 0.445 32.145 31.700 -0.000 0.000 0.807 687 K N 2.292 122.692 120.400 -0.000 0.000 2.147 687 K HA -0.132 4.189 4.320 0.001 0.000 0.205 687 K C 1.830 178.434 176.600 0.006 0.000 1.049 687 K CA 1.629 57.917 56.287 0.002 0.000 0.936 687 K CB -0.382 32.119 32.500 0.002 0.000 0.722 687 K HN 0.461 nan 8.250 nan 0.000 0.446 688 A N 1.012 123.836 122.820 0.008 0.000 2.066 688 A HA -0.129 4.192 4.320 0.001 0.000 0.218 688 A C 2.055 179.649 177.584 0.017 0.000 1.157 688 A CA 1.093 53.137 52.037 0.013 0.000 0.670 688 A CB -0.284 18.724 19.000 0.014 0.000 0.804 688 A HN 0.244 nan 8.150 nan 0.000 0.453 689 M N -0.008 119.601 119.600 0.014 0.000 2.123 689 M HA 0.005 4.486 4.480 0.001 0.000 0.263 689 M C 1.912 178.219 176.300 0.011 0.000 1.069 689 M CA 2.102 57.412 55.300 0.015 0.000 1.133 689 M CB -0.411 32.192 32.600 0.005 0.000 1.356 689 M HN 0.310 nan 8.290 nan 0.000 0.415 690 K N -0.489 119.914 120.400 0.004 0.000 2.103 690 K HA -0.222 4.098 4.320 0.001 0.000 0.207 690 K C 2.370 178.977 176.600 0.012 0.000 1.048 690 K CA 1.505 57.795 56.287 0.005 0.000 0.930 690 K CB -0.186 32.316 32.500 0.003 0.000 0.716 690 K HN 0.375 nan 8.250 nan 0.000 0.444 691 R N 0.556 121.064 120.500 0.014 0.000 2.070 691 R HA -0.154 4.186 4.340 0.001 0.000 0.233 691 R C 2.492 178.804 176.300 0.020 0.000 1.137 691 R CA 1.523 57.633 56.100 0.016 0.000 0.945 691 R CB -0.427 29.882 30.300 0.015 0.000 0.845 691 R HN 0.208 nan 8.270 nan 0.000 0.430 692 L N 1.119 122.359 121.223 0.028 0.000 2.013 692 L HA -0.239 4.101 4.340 0.001 0.000 0.212 692 L C 2.425 179.322 176.870 0.044 0.000 1.073 692 L CA 1.979 56.845 54.840 0.042 0.000 0.753 692 L CB -0.451 41.648 42.059 0.067 0.000 0.890 692 L HN 0.307 nan 8.230 nan 0.000 0.432 693 M N -0.999 118.618 119.600 0.029 0.000 2.073 693 M HA -0.267 4.214 4.480 0.001 0.000 0.258 693 M C 2.204 178.500 176.300 -0.007 0.000 1.070 693 M CA 2.368 57.670 55.300 0.003 0.000 1.103 693 M CB -0.283 32.313 32.600 -0.006 0.000 1.321 693 M HN 0.444 nan 8.290 nan 0.000 0.405 694 A N -0.466 122.356 122.820 0.004 0.000 1.933 694 A HA -0.217 4.104 4.320 0.001 0.000 0.218 694 A C 1.784 179.375 177.584 0.011 0.000 1.175 694 A CA 2.105 54.145 52.037 0.004 0.000 0.628 694 A CB -0.765 18.242 19.000 0.013 0.000 0.814 694 A HN 0.609 nan 8.150 nan 0.000 0.444 695 E N -0.754 119.455 120.200 0.016 0.000 2.072 695 E HA -0.134 4.217 4.350 0.001 0.000 0.191 695 E C 1.892 178.507 176.600 0.025 0.000 0.985 695 E CA 1.276 57.688 56.400 0.020 0.000 0.801 695 E CB -0.554 29.156 29.700 0.018 0.000 0.750 695 E HN 0.592 nan 8.360 nan 0.000 0.452 696 C N -0.259 119.055 119.300 0.022 0.000 2.432 696 C HA 0.004 4.465 4.460 0.001 0.000 0.280 696 C C 1.985 176.982 174.990 0.011 0.000 1.353 696 C CA 0.402 59.436 59.018 0.027 0.000 1.766 696 C CB -0.749 27.028 27.740 0.062 0.000 1.924 696 C HN 0.370 nan 8.230 nan 0.000 0.509 697 L N -0.015 121.192 121.223 -0.028 0.000 2.628 697 L HA 0.116 4.457 4.340 0.001 0.000 0.229 697 L C 0.620 177.584 176.870 0.156 0.000 1.137 697 L CA 0.106 54.909 54.840 -0.062 0.000 0.909 697 L CB -0.378 41.573 42.059 -0.179 0.000 1.137 697 L HN 0.158 nan 8.230 nan 0.000 0.470 698 K N 1.445 121.919 120.400 0.122 0.000 2.489 698 K HA -0.029 4.292 4.320 0.001 0.000 0.278 698 K C 0.910 177.587 176.600 0.127 0.000 1.000 698 K CA 0.321 56.670 56.287 0.103 0.000 1.012 698 K CB 0.909 33.448 32.500 0.065 0.000 0.903 698 K HN 0.152 nan 8.250 nan 0.000 0.485 699 K N 1.818 122.265 120.400 0.079 0.000 2.155 699 K HA -0.102 4.218 4.320 0.001 0.000 0.203 699 K C 0.732 177.333 176.600 0.001 0.000 1.052 699 K CA 0.910 57.216 56.287 0.030 0.000 0.948 699 K CB 0.087 32.586 32.500 -0.002 0.000 0.728 699 K HN 0.339 nan 8.250 nan 0.000 0.448 700 K N 2.124 122.532 120.400 0.013 0.000 2.338 700 K HA 0.021 4.342 4.320 0.001 0.000 0.290 700 K C 0.977 177.588 176.600 0.018 0.000 1.069 700 K CA -0.156 56.133 56.287 0.004 0.000 0.941 700 K CB 0.552 33.054 32.500 0.005 0.000 1.023 700 K HN -0.040 nan 8.250 nan 0.000 0.477 701 R N 2.772 123.274 120.500 0.004 0.000 2.162 701 R HA -0.220 4.121 4.340 0.001 0.000 0.245 701 R C 0.460 176.779 176.300 0.031 0.000 1.129 701 R CA 2.433 58.543 56.100 0.016 0.000 0.940 701 R CB -0.089 30.206 30.300 -0.008 0.000 0.875 701 R HN 0.748 nan 8.270 nan 0.000 0.437 702 D N -0.163 120.249 120.400 0.020 0.000 2.347 702 D HA -0.065 4.575 4.640 0.001 0.000 0.215 702 D C 1.463 177.778 176.300 0.024 0.000 0.976 702 D CA 0.571 54.585 54.000 0.024 0.000 0.884 702 D CB -0.063 40.745 40.800 0.015 0.000 0.915 702 D HN 0.439 nan 8.370 nan 0.000 0.526 703 E N 0.362 120.576 120.200 0.024 0.000 2.274 703 E HA -0.012 4.339 4.350 0.001 0.000 0.194 703 E C 0.362 176.977 176.600 0.025 0.000 0.996 703 E CA 0.238 56.651 56.400 0.023 0.000 0.840 703 E CB 0.343 30.056 29.700 0.023 0.000 0.772 703 E HN 0.213 nan 8.360 nan 0.000 0.491 704 R N 2.516 123.037 120.500 0.035 0.000 2.442 704 R HA 0.128 4.469 4.340 0.001 0.000 0.291 704 R C -2.219 174.081 176.300 0.000 0.000 1.069 704 R CA -1.471 54.647 56.100 0.030 0.000 1.022 704 R CB -0.092 30.246 30.300 0.063 0.000 0.976 704 R HN 0.016 nan 8.270 nan 0.000 0.443 705 P HA 0.007 nan 4.420 nan 0.000 0.269 705 P C -0.175 177.049 177.300 -0.126 0.000 1.215 705 P CA 0.121 63.183 63.100 -0.063 0.000 0.780 705 P CB 0.729 32.385 31.700 -0.073 0.000 0.898 706 L N 1.382 122.547 121.223 -0.097 0.000 2.454 706 L HA 0.249 4.590 4.340 0.001 0.000 0.256 706 L C 1.936 178.687 176.870 -0.199 0.000 1.136 706 L CA -0.718 54.058 54.840 -0.107 0.000 0.804 706 L CB -0.001 42.058 42.059 -0.000 0.000 1.181 706 L HN 0.247 nan 8.230 nan 0.000 0.469 707 F N 0.697 120.594 119.950 -0.088 0.000 2.216 707 F HA -0.068 4.459 4.527 0.001 0.000 0.300 707 F C -0.566 175.144 175.800 -0.151 0.000 1.085 707 F CA 1.313 59.199 58.000 -0.191 0.000 1.326 707 F CB -1.482 37.330 39.000 -0.312 0.000 1.027 707 F HN 0.446 nan 8.300 nan 0.000 0.497 708 P HA -0.182 nan 4.420 nan 0.000 0.216 708 P C 1.626 178.926 177.300 0.001 0.000 1.153 708 P CA 1.466 64.575 63.100 0.015 0.000 0.848 708 P CB -0.088 31.613 31.700 0.002 0.000 0.787 709 Q N -0.588 119.201 119.800 -0.018 0.000 2.030 709 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 709 Q C 2.177 178.161 176.000 -0.027 0.000 0.986 709 Q CA 1.501 57.290 55.803 -0.023 0.000 0.843 709 Q CB -0.706 28.012 28.738 -0.033 0.000 0.904 709 Q HN 0.230 nan 8.270 nan 0.000 0.420 710 I N 0.382 120.910 120.570 -0.069 0.000 2.091 710 I HA -0.344 3.827 4.170 0.001 0.000 0.239 710 I C 2.379 178.498 176.117 0.003 0.000 1.061 710 I CA 0.923 62.185 61.300 -0.064 0.000 1.317 710 I CB -0.363 37.497 38.000 -0.234 0.000 1.031 710 I HN 0.227 nan 8.210 nan 0.000 0.401 711 L N 0.889 122.118 121.223 0.010 0.000 1.990 711 L HA -0.263 4.078 4.340 0.001 0.000 0.213 711 L C 2.601 179.488 176.870 0.029 0.000 1.072 711 L CA 2.312 57.169 54.840 0.028 0.000 0.755 711 L CB -0.822 41.252 42.059 0.025 0.000 0.889 711 L HN 0.268 nan 8.230 nan 0.000 0.432 712 A N -1.598 121.234 122.820 0.019 0.000 1.892 712 A HA -0.266 4.055 4.320 0.001 0.000 0.218 712 A C 2.389 179.986 177.584 0.022 0.000 1.188 712 A CA 2.379 54.426 52.037 0.018 0.000 0.631 712 A CB -1.126 17.881 19.000 0.012 0.000 0.822 712 A HN 0.551 nan 8.150 nan 0.000 0.447 713 S N -0.244 115.470 115.700 0.023 0.000 2.370 713 S HA -0.128 4.343 4.470 0.001 0.000 0.226 713 S C 1.806 176.430 174.600 0.040 0.000 1.033 713 S CA 1.578 59.796 58.200 0.029 0.000 1.011 713 S CB -0.503 62.715 63.200 0.031 0.000 0.852 713 S HN 0.544 nan 8.310 nan 0.000 0.457 714 I N 1.279 121.882 120.570 0.055 0.000 2.286 714 I HA -0.138 4.033 4.170 0.001 0.000 0.245 714 I C 2.452 178.596 176.117 0.045 0.000 1.104 714 I CA 1.169 62.508 61.300 0.066 0.000 1.397 714 I CB -0.345 37.717 38.000 0.104 0.000 1.072 714 I HN 0.281 nan 8.210 nan 0.000 0.417 715 E N 0.484 120.706 120.200 0.038 0.000 2.268 715 E HA -0.222 4.129 4.350 0.001 0.000 0.195 715 E C 1.968 178.581 176.600 0.021 0.000 0.995 715 E CA 0.724 57.140 56.400 0.027 0.000 0.836 715 E CB 0.052 29.766 29.700 0.025 0.000 0.763 715 E HN 0.281 nan 8.360 nan 0.000 0.491 716 L N 0.843 122.079 121.223 0.022 0.000 1.988 716 L HA -0.126 4.214 4.340 0.001 0.000 0.207 716 L C 2.181 179.061 176.870 0.016 0.000 1.071 716 L CA 1.550 56.400 54.840 0.017 0.000 0.744 716 L CB -0.597 41.472 42.059 0.017 0.000 0.893 716 L HN 0.197 nan 8.230 nan 0.000 0.433 717 L N -1.203 120.031 121.223 0.018 0.000 2.201 717 L HA 0.099 4.439 4.340 0.001 0.000 0.212 717 L C 2.360 179.238 176.870 0.013 0.000 1.105 717 L CA 1.738 56.588 54.840 0.015 0.000 0.775 717 L CB -1.526 40.544 42.059 0.018 0.000 0.913 717 L HN 0.150 nan 8.230 nan 0.000 0.440 718 A N 0.232 123.062 122.820 0.016 0.000 2.194 718 A HA -0.191 4.130 4.320 0.001 0.000 0.220 718 A C 2.376 179.965 177.584 0.008 0.000 1.162 718 A CA 1.787 53.831 52.037 0.012 0.000 0.674 718 A CB -0.664 18.345 19.000 0.015 0.000 0.789 718 A HN 0.617 nan 8.150 nan 0.000 0.470 719 R N -0.427 120.077 120.500 0.008 0.000 2.100 719 R HA 0.095 4.436 4.340 0.001 0.000 0.220 719 R C 0.908 177.210 176.300 0.004 0.000 1.091 719 R CA 0.733 56.837 56.100 0.006 0.000 0.986 719 R CB -0.078 30.226 30.300 0.007 0.000 0.888 719 R HN 0.425 nan 8.270 nan 0.000 0.444 720 S N 0.000 115.703 115.700 0.005 0.000 2.498 720 S HA 0.000 4.471 4.470 0.001 0.000 0.327 720 S CA 0.000 58.202 58.200 0.003 0.000 1.107 720 S CB 0.000 63.202 63.200 0.004 0.000 0.593 720 S HN 0.000 nan 8.310 nan 0.000 0.517