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 1xef_1_C DATA FIRST_RESID 467 DATA SEQUENCE DITFRNIRFR YKPDSPVILD NINLSIKQGE VIGIVGRSGS GKSTLTKLIQ DATA SEQUENCE RFYIPENGQV LIDGHDLALA DPNWLRRQVG VVLQDNVLLN RSIIDNISLA DATA SEQUENCE NPGMSVEKVI YAAKLAGAHD FISELREGYN TIVGEQGAGL SGGQRQRIAI DATA SEQUENCE ARALVNNPKI LIFDEATSAL DYESEHVIMR NMHKICKGRT VIIIAARLST DATA SEQUENCE VKNADRIIVM EKGKIVEQGK HKELLSEPES LYSYLYQLQS D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 467 D HA 0.000 nan 4.640 nan 0.000 0.175 467 D C 0.000 176.320 176.300 0.033 0.000 2.045 467 D CA 0.000 54.021 54.000 0.035 0.000 0.868 467 D CB 0.000 40.825 40.800 0.042 0.000 0.688 468 I N 1.268 121.855 120.570 0.028 0.000 2.439 468 I HA 0.415 4.584 4.170 -0.000 0.000 0.285 468 I C -0.712 175.415 176.117 0.017 0.000 1.021 468 I CA -0.256 61.047 61.300 0.004 0.000 1.091 468 I CB 2.191 40.210 38.000 0.031 0.000 1.242 468 I HN -0.251 nan 8.210 nan 0.000 0.439 469 T N 5.724 120.236 114.554 -0.069 0.000 2.848 469 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 469 T C -0.717 173.883 174.700 -0.165 0.000 0.995 469 T CA -0.437 61.651 62.100 -0.019 0.000 0.970 469 T CB 1.084 69.948 68.868 -0.007 0.000 0.976 469 T HN 0.104 nan 8.240 nan 0.000 0.441 470 F N 2.184 122.139 119.950 0.008 0.000 2.411 470 F HA 0.540 5.067 4.527 -0.000 0.000 0.352 470 F C 0.928 176.734 175.800 0.010 0.000 1.123 470 F CA -0.919 57.086 58.000 0.007 0.000 1.044 470 F CB 1.336 40.339 39.000 0.004 0.000 1.135 470 F HN 0.113 nan 8.300 nan 0.000 0.461 471 R N 2.825 123.407 120.500 0.137 0.000 2.393 471 R HA 0.267 4.607 4.340 -0.000 0.000 0.315 471 R C -0.354 176.001 176.300 0.092 0.000 0.952 471 R CA -0.729 55.428 56.100 0.094 0.000 0.842 471 R CB 1.094 31.423 30.300 0.048 0.000 1.163 471 R HN 0.678 nan 8.270 nan 0.000 0.450 472 N N 2.332 121.082 118.700 0.084 0.000 2.708 472 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 472 N C -0.389 175.172 175.510 0.084 0.000 1.017 472 N CA 0.909 54.001 53.050 0.070 0.000 0.742 472 N CB -0.613 37.904 38.487 0.049 0.000 0.943 472 N HN 0.516 nan 8.380 nan 0.000 0.539 473 I N 0.909 121.550 120.570 0.118 0.000 2.436 473 I HA 0.059 4.228 4.170 -0.000 0.000 0.289 473 I C 1.118 177.305 176.117 0.117 0.000 1.083 473 I CA 0.397 61.782 61.300 0.141 0.000 1.372 473 I CB 0.328 38.466 38.000 0.230 0.000 1.408 473 I HN -0.088 nan 8.210 nan 0.000 0.516 474 R N 6.066 126.636 120.500 0.116 0.000 2.445 474 R HA 0.514 4.854 4.340 -0.000 0.000 0.308 474 R C -1.346 175.059 176.300 0.176 0.000 0.961 474 R CA -0.694 55.471 56.100 0.108 0.000 0.862 474 R CB 2.431 32.767 30.300 0.060 0.000 1.144 474 R HN 0.390 nan 8.270 nan 0.000 0.447 475 F N 3.525 123.455 119.950 -0.034 0.000 2.569 475 F HA 0.480 5.007 4.527 0.000 0.000 0.312 475 F C -0.923 174.801 175.800 -0.127 0.000 1.109 475 F CA -0.820 57.126 58.000 -0.090 0.000 0.919 475 F CB 1.365 40.288 39.000 -0.129 0.000 1.211 475 F HN 0.489 nan 8.300 nan 0.000 0.446 476 R N 3.570 123.384 120.500 -1.143 0.000 2.808 476 R HA 0.423 4.762 4.340 -0.000 0.000 0.272 476 R C -0.977 174.435 176.300 -1.480 0.000 0.995 476 R CA -0.687 54.831 56.100 -0.971 0.000 0.917 476 R CB 1.172 31.231 30.300 -0.402 0.000 1.217 476 R HN 0.676 nan 8.270 nan 0.000 0.471 477 Y N 0.614 120.457 120.300 -0.761 0.000 2.286 477 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 477 Y C 0.316 176.073 175.900 -0.239 0.000 1.124 477 Y CA 1.090 58.892 58.100 -0.498 0.000 1.178 477 Y CB 0.466 38.777 38.460 -0.250 0.000 1.010 477 Y HN 0.317 nan 8.280 nan 0.000 0.536 478 K N -1.552 118.818 120.400 -0.051 0.000 2.482 478 K HA 0.253 4.573 4.320 -0.000 0.000 0.257 478 K C -2.238 174.333 176.600 -0.049 0.000 0.969 478 K CA -1.942 54.338 56.287 -0.011 0.000 0.842 478 K CB 1.980 34.495 32.500 0.025 0.000 1.359 478 K HN -0.385 nan 8.250 nan 0.000 0.441 479 P HA -0.189 nan 4.420 nan 0.000 0.216 479 P C 0.140 177.424 177.300 -0.027 0.000 1.150 479 P CA 1.400 64.484 63.100 -0.026 0.000 0.843 479 P CB 0.270 31.966 31.700 -0.005 0.000 0.787 480 D N -1.113 119.277 120.400 -0.017 0.000 2.149 480 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 480 D C 0.909 177.196 176.300 -0.021 0.000 0.972 480 D CA 0.723 54.715 54.000 -0.014 0.000 0.835 480 D CB -0.799 39.997 40.800 -0.006 0.000 0.966 480 D HN 0.059 nan 8.370 nan 0.000 0.476 481 S N 1.338 117.023 115.700 -0.025 0.000 2.558 481 S HA 0.042 4.512 4.470 -0.000 0.000 0.291 481 S C -2.295 172.281 174.600 -0.040 0.000 1.306 481 S CA -1.174 57.011 58.200 -0.025 0.000 1.056 481 S CB 0.512 63.703 63.200 -0.015 0.000 0.836 481 S HN -0.072 nan 8.310 nan 0.000 0.504 482 P HA 0.137 nan 4.420 nan 0.000 0.272 482 P C -0.638 176.637 177.300 -0.042 0.000 1.240 482 P CA -0.533 62.552 63.100 -0.024 0.000 0.791 482 P CB 0.249 31.947 31.700 -0.005 0.000 0.978 483 V N 3.023 122.914 119.914 -0.039 0.000 2.529 483 V HA -0.060 4.060 4.120 -0.000 0.000 0.292 483 V C 1.771 177.860 176.094 -0.009 0.000 1.028 483 V CA 0.474 62.746 62.300 -0.046 0.000 1.074 483 V CB -0.193 31.617 31.823 -0.022 0.000 0.958 483 V HN 0.425 nan 8.190 nan 0.000 0.481 484 I N 4.459 125.026 120.570 -0.006 0.000 2.810 484 I HA 0.218 4.388 4.170 -0.000 0.000 0.262 484 I C 0.581 176.751 176.117 0.088 0.000 1.131 484 I CA 1.062 62.406 61.300 0.073 0.000 1.453 484 I CB -0.082 38.007 38.000 0.149 0.000 1.161 484 I HN 0.389 nan 8.210 nan 0.000 0.444 485 L N 1.796 123.081 121.223 0.104 0.000 2.325 485 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 485 L C -0.873 176.035 176.870 0.064 0.000 1.004 485 L CA -0.495 54.395 54.840 0.084 0.000 0.823 485 L CB 2.001 44.123 42.059 0.105 0.000 1.236 485 L HN -0.050 nan 8.230 nan 0.000 0.415 486 D N 4.729 125.151 120.400 0.038 0.000 2.441 486 D HA 0.098 4.738 4.640 -0.000 0.000 0.231 486 D C 0.373 176.690 176.300 0.028 0.000 1.073 486 D CA -0.092 53.926 54.000 0.031 0.000 0.850 486 D CB 0.640 41.452 40.800 0.020 0.000 1.062 486 D HN 0.552 nan 8.370 nan 0.000 0.524 487 N N 3.547 122.270 118.700 0.038 0.000 2.669 487 N HA -0.250 4.490 4.740 -0.000 0.000 0.266 487 N C -0.492 175.038 175.510 0.033 0.000 1.024 487 N CA 0.080 53.153 53.050 0.039 0.000 0.766 487 N CB -0.785 37.720 38.487 0.029 0.000 0.898 487 N HN 0.534 nan 8.380 nan 0.000 0.548 488 I N 0.170 120.763 120.570 0.039 0.000 2.365 488 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 488 I C -0.657 175.495 176.117 0.057 0.000 1.004 488 I CA -0.389 60.916 61.300 0.009 0.000 1.311 488 I CB 1.162 39.119 38.000 -0.071 0.000 1.401 488 I HN 0.080 nan 8.210 nan 0.000 0.491 489 N N 7.377 126.101 118.700 0.039 0.000 2.399 489 N HA 0.609 5.348 4.740 -0.000 0.000 0.284 489 N C -1.722 173.826 175.510 0.064 0.000 1.025 489 N CA -0.439 52.658 53.050 0.079 0.000 0.885 489 N CB 2.317 40.837 38.487 0.056 0.000 1.339 489 N HN 0.618 nan 8.380 nan 0.000 0.487 490 L N 0.879 122.183 121.223 0.135 0.000 2.513 490 L HA 0.491 4.831 4.340 -0.000 0.000 0.261 490 L C -1.263 175.718 176.870 0.184 0.000 0.945 490 L CA -0.216 54.694 54.840 0.117 0.000 0.848 490 L CB 2.273 44.346 42.059 0.025 0.000 1.334 490 L HN 0.314 nan 8.230 nan 0.000 0.407 491 S N 5.013 120.781 115.700 0.113 0.000 2.659 491 S HA 0.715 5.185 4.470 -0.000 0.000 0.312 491 S C -0.752 173.895 174.600 0.079 0.000 1.114 491 S CA -0.292 57.966 58.200 0.097 0.000 1.063 491 S CB 0.735 63.971 63.200 0.059 0.000 0.996 491 S HN 0.479 nan 8.310 nan 0.000 0.478 492 I N 4.686 125.311 120.570 0.091 0.000 2.354 492 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 492 I C 0.239 176.383 176.117 0.045 0.000 1.007 492 I CA -0.715 60.623 61.300 0.065 0.000 1.167 492 I CB 1.124 39.172 38.000 0.081 0.000 1.320 492 I HN 0.464 nan 8.210 nan 0.000 0.458 493 K N 5.058 125.476 120.400 0.031 0.000 2.118 493 K HA 0.384 4.704 4.320 -0.000 0.000 0.264 493 K C -0.224 176.387 176.600 0.018 0.000 1.000 493 K CA -0.817 55.484 56.287 0.024 0.000 0.929 493 K CB 1.209 33.721 32.500 0.019 0.000 1.021 493 K HN 0.349 nan 8.250 nan 0.000 0.463 494 Q N 0.614 120.425 119.800 0.018 0.000 2.283 494 Q HA 0.127 4.466 4.340 -0.000 0.000 0.301 494 Q C 0.794 176.798 176.000 0.007 0.000 1.063 494 Q CA 2.321 58.131 55.803 0.012 0.000 0.952 494 Q CB 0.201 28.949 28.738 0.016 0.000 1.166 494 Q HN 0.958 nan 8.270 nan 0.000 0.381 495 G N 2.836 111.636 108.800 0.000 0.000 2.232 495 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.226 495 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.226 495 G C -0.239 174.659 174.900 -0.004 0.000 0.996 495 G CA 0.049 45.148 45.100 -0.002 0.000 0.626 495 G HN 0.601 nan 8.290 nan 0.000 0.509 496 E N 0.258 120.456 120.200 -0.003 0.000 2.373 496 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 496 E C -0.057 176.534 176.600 -0.015 0.000 1.032 496 E CA -0.275 56.123 56.400 -0.003 0.000 0.889 496 E CB 1.831 31.534 29.700 0.004 0.000 0.984 496 E HN 0.108 nan 8.360 nan 0.000 0.425 497 V N 5.331 125.236 119.914 -0.015 0.000 2.348 497 V HA 0.164 4.284 4.120 -0.000 0.000 0.270 497 V C -0.142 175.945 176.094 -0.012 0.000 1.037 497 V CA -0.473 61.812 62.300 -0.026 0.000 0.872 497 V CB 0.524 32.331 31.823 -0.026 0.000 1.002 497 V HN 0.484 nan 8.190 nan 0.000 0.464 498 I N 4.476 125.040 120.570 -0.011 0.000 2.378 498 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 498 I C 0.772 176.896 176.117 0.011 0.000 0.992 498 I CA -0.185 61.116 61.300 0.002 0.000 1.154 498 I CB 1.462 39.467 38.000 0.007 0.000 1.315 498 I HN 0.629 nan 8.210 nan 0.000 0.448 499 G N 6.958 115.772 108.800 0.024 0.000 2.348 499 G HA2 0.702 4.662 3.960 -0.000 0.000 0.312 499 G HA3 0.702 4.662 3.960 -0.000 0.000 0.312 499 G C -0.541 174.390 174.900 0.051 0.000 1.126 499 G CA -0.408 44.722 45.100 0.050 0.000 0.865 499 G HN 0.501 nan 8.290 nan 0.000 0.474 500 I N 2.484 123.092 120.570 0.063 0.000 2.382 500 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 500 I C 0.017 176.186 176.117 0.088 0.000 1.002 500 I CA -0.953 60.382 61.300 0.058 0.000 1.135 500 I CB 1.726 39.748 38.000 0.036 0.000 1.288 500 I HN 0.360 nan 8.210 nan 0.000 0.448 501 V N 2.588 122.566 119.914 0.107 0.000 3.074 501 V HA 1.127 5.247 4.120 -0.000 0.000 0.314 501 V C -0.084 176.078 176.094 0.114 0.000 1.117 501 V CA -0.514 61.864 62.300 0.131 0.000 1.014 501 V CB 1.697 33.643 31.823 0.206 0.000 1.057 501 V HN 0.984 nan 8.190 nan 0.000 0.438 502 G N 1.015 109.878 108.800 0.105 0.000 2.350 502 G HA2 0.283 4.243 3.960 -0.000 0.000 0.305 502 G HA3 0.283 4.243 3.960 -0.000 0.000 0.305 502 G C -1.056 173.891 174.900 0.079 0.000 1.479 502 G CA -1.113 44.043 45.100 0.093 0.000 0.949 502 G HN 0.937 nan 8.290 nan 0.000 0.651 503 R N -0.034 120.513 120.500 0.079 0.000 2.758 503 R HA 0.297 4.637 4.340 -0.000 0.000 0.263 503 R C 1.140 177.475 176.300 0.057 0.000 1.010 503 R CA 0.627 56.768 56.100 0.069 0.000 1.114 503 R CB 0.402 30.744 30.300 0.070 0.000 0.985 503 R HN 0.622 nan 8.270 nan 0.000 0.439 504 S N 0.904 116.634 115.700 0.049 0.000 2.546 504 S HA 0.180 4.650 4.470 -0.000 0.000 0.290 504 S C 1.044 175.670 174.600 0.043 0.000 1.262 504 S CA 0.796 59.022 58.200 0.043 0.000 1.083 504 S CB 0.101 63.322 63.200 0.034 0.000 0.859 504 S HN 0.829 nan 8.310 nan 0.000 0.495 505 G N 3.161 111.990 108.800 0.048 0.000 2.131 505 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.223 505 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.223 505 G C 0.674 175.608 174.900 0.057 0.000 0.990 505 G CA 0.586 45.716 45.100 0.051 0.000 0.671 505 G HN 1.515 nan 8.290 nan 0.000 0.521 506 S N -1.113 114.622 115.700 0.057 0.000 2.524 506 S HA 0.466 4.936 4.470 -0.000 0.000 0.216 506 S C 1.925 176.559 174.600 0.056 0.000 0.987 506 S CA 1.258 59.491 58.200 0.054 0.000 0.909 506 S CB 0.642 63.872 63.200 0.051 0.000 0.781 506 S HN 2.268 nan 8.310 nan 0.000 0.521 507 G N 1.242 110.083 108.800 0.069 0.000 2.198 507 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.156 507 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.156 507 G C 0.710 175.645 174.900 0.059 0.000 1.012 507 G CA 0.091 45.238 45.100 0.077 0.000 0.692 507 G HN 0.416 nan 8.290 nan 0.000 0.492 508 K N 0.807 121.240 120.400 0.055 0.000 2.009 508 K HA -0.053 4.267 4.320 -0.000 0.000 0.210 508 K C 2.566 179.201 176.600 0.059 0.000 1.049 508 K CA 1.820 58.134 56.287 0.045 0.000 0.929 508 K CB -0.287 32.245 32.500 0.054 0.000 0.714 508 K HN 0.290 nan 8.250 nan 0.000 0.440 509 S N 0.611 116.363 115.700 0.087 0.000 2.368 509 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 509 S C 2.073 176.752 174.600 0.132 0.000 1.029 509 S CA 1.584 59.851 58.200 0.112 0.000 0.988 509 S CB -0.359 62.917 63.200 0.126 0.000 0.838 509 S HN 0.331 nan 8.310 nan 0.000 0.462 510 T N 2.857 117.497 114.554 0.145 0.000 2.759 510 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 510 T C 1.738 176.449 174.700 0.019 0.000 1.042 510 T CA 1.113 63.288 62.100 0.125 0.000 1.140 510 T CB -0.477 68.492 68.868 0.169 0.000 0.864 510 T HN 0.172 nan 8.240 nan 0.000 0.455 511 L N 1.762 122.991 121.223 0.011 0.000 2.042 511 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 511 L C 2.652 179.552 176.870 0.050 0.000 1.076 511 L CA 2.230 57.047 54.840 -0.040 0.000 0.749 511 L CB -1.136 40.845 42.059 -0.129 0.000 0.893 511 L HN 0.446 nan 8.230 nan 0.000 0.432 512 T N -4.503 110.087 114.554 0.061 0.000 3.023 512 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 512 T C 1.862 176.582 174.700 0.033 0.000 1.093 512 T CA 0.845 62.989 62.100 0.073 0.000 1.129 512 T CB -0.319 68.592 68.868 0.072 0.000 0.899 512 T HN 0.309 nan 8.240 nan 0.000 0.491 513 K N 0.784 121.222 120.400 0.064 0.000 2.217 513 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 513 K C 2.036 178.604 176.600 -0.054 0.000 1.051 513 K CA 0.709 57.035 56.287 0.065 0.000 0.952 513 K CB -0.259 32.438 32.500 0.328 0.000 0.736 513 K HN 0.350 nan 8.250 nan 0.000 0.453 514 L N 0.598 121.800 121.223 -0.035 0.000 2.291 514 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 514 L C 2.019 178.845 176.870 -0.073 0.000 1.120 514 L CA 0.723 55.531 54.840 -0.054 0.000 0.799 514 L CB -0.285 41.787 42.059 0.022 0.000 0.925 514 L HN 0.172 nan 8.230 nan 0.000 0.446 515 I N -0.470 120.073 120.570 -0.045 0.000 2.439 515 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 515 I C 2.062 178.062 176.117 -0.196 0.000 1.139 515 I CA 1.158 62.396 61.300 -0.104 0.000 1.438 515 I CB -0.031 37.959 38.000 -0.016 0.000 1.085 515 I HN 0.295 nan 8.210 nan 0.000 0.427 516 Q N 0.299 119.907 119.800 -0.320 0.000 2.360 516 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 516 Q C 0.221 175.963 176.000 -0.431 0.000 0.915 516 Q CA -0.138 55.363 55.803 -0.504 0.000 0.943 516 Q CB 0.311 28.443 28.738 -1.010 0.000 1.064 516 Q HN 0.174 nan 8.270 nan 0.000 0.511 517 R N 0.175 120.522 120.500 -0.254 0.000 3.251 517 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 517 R C -0.435 175.853 176.300 -0.020 0.000 0.949 517 R CA -0.038 56.000 56.100 -0.103 0.000 0.645 517 R CB -1.227 29.046 30.300 -0.047 0.000 1.065 517 R HN 0.258 nan 8.270 nan 0.000 0.452 518 F N -0.846 119.063 119.950 -0.069 0.000 2.325 518 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 518 F C 0.858 176.378 175.800 -0.467 0.000 1.090 518 F CA 0.972 58.841 58.000 -0.219 0.000 1.392 518 F CB -0.053 38.865 39.000 -0.138 0.000 1.053 518 F HN 0.138 nan 8.300 nan 0.000 0.521 519 Y N -1.391 118.986 120.300 0.127 0.000 2.553 519 Y HA 0.451 5.001 4.550 -0.000 0.000 0.347 519 Y C -0.258 175.648 175.900 0.010 0.000 1.019 519 Y CA -2.286 55.858 58.100 0.074 0.000 1.032 519 Y CB 1.525 39.955 38.460 -0.051 0.000 1.284 519 Y HN -0.221 nan 8.280 nan 0.000 0.466 520 I N 1.556 122.303 120.570 0.295 0.000 2.336 520 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 520 I C -2.709 173.589 176.117 0.302 0.000 0.991 520 I CA -2.294 59.129 61.300 0.205 0.000 1.227 520 I CB 0.912 39.006 38.000 0.157 0.000 1.366 520 I HN 0.210 nan 8.210 nan 0.000 0.466 521 P HA 0.103 nan 4.420 nan 0.000 0.271 521 P C 0.011 177.430 177.300 0.199 0.000 1.218 521 P CA -0.183 63.094 63.100 0.294 0.000 0.780 521 P CB 0.859 32.664 31.700 0.175 0.000 0.901 522 E N 1.283 121.582 120.200 0.165 0.000 2.358 522 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 522 E C 0.262 176.905 176.600 0.070 0.000 1.010 522 E CA 0.274 56.726 56.400 0.087 0.000 0.856 522 E CB 0.253 29.975 29.700 0.036 0.000 0.795 522 E HN 0.382 nan 8.360 nan 0.000 0.504 523 N N -0.318 118.431 118.700 0.082 0.000 2.331 523 N HA 0.363 5.102 4.740 -0.000 0.000 0.280 523 N C -0.433 175.121 175.510 0.074 0.000 1.155 523 N CA 0.457 53.546 53.050 0.065 0.000 0.822 523 N CB 2.110 40.628 38.487 0.052 0.000 1.619 523 N HN 0.226 nan 8.380 nan 0.000 0.476 524 G N 1.390 110.224 108.800 0.058 0.000 2.760 524 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 524 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 524 G C -1.420 173.507 174.900 0.046 0.000 1.359 524 G CA -0.513 44.621 45.100 0.057 0.000 0.861 524 G HN 0.650 nan 8.290 nan 0.000 0.541 525 Q N -1.730 118.089 119.800 0.031 0.000 2.397 525 Q HA 0.659 4.999 4.340 -0.000 0.000 0.275 525 Q C -0.465 175.495 176.000 -0.066 0.000 1.090 525 Q CA -0.828 54.972 55.803 -0.006 0.000 0.809 525 Q CB 2.822 31.554 28.738 -0.011 0.000 1.362 525 Q HN 0.760 nan 8.270 nan 0.000 0.431 526 V N 2.986 122.823 119.914 -0.128 0.000 2.384 526 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 526 V C -0.893 175.088 176.094 -0.189 0.000 1.020 526 V CA -0.617 61.503 62.300 -0.300 0.000 0.850 526 V CB 0.778 32.380 31.823 -0.368 0.000 0.987 526 V HN 0.546 nan 8.190 nan 0.000 0.436 527 L N 6.003 127.111 121.223 -0.191 0.000 2.362 527 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 527 L C -0.481 176.360 176.870 -0.047 0.000 1.002 527 L CA -0.196 54.600 54.840 -0.073 0.000 0.818 527 L CB 2.064 44.095 42.059 -0.046 0.000 1.298 527 L HN 0.451 nan 8.230 nan 0.000 0.420 528 I N 2.110 122.724 120.570 0.074 0.000 2.410 528 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 528 I C -0.289 175.971 176.117 0.239 0.000 1.009 528 I CA -0.391 60.990 61.300 0.134 0.000 1.111 528 I CB 1.538 39.635 38.000 0.163 0.000 1.262 528 I HN 0.666 nan 8.210 nan 0.000 0.443 529 D N 5.186 125.675 120.400 0.148 0.000 2.751 529 D HA -0.212 4.427 4.640 -0.000 0.000 0.233 529 D C 1.066 177.390 176.300 0.040 0.000 1.149 529 D CA 1.816 55.898 54.000 0.137 0.000 0.682 529 D CB -0.638 40.299 40.800 0.228 0.000 1.068 529 D HN 1.106 nan 8.370 nan 0.000 0.429 530 G N -1.245 107.540 108.800 -0.024 0.000 2.258 530 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 530 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 530 G C 0.137 174.904 174.900 -0.222 0.000 1.006 530 G CA 0.196 45.203 45.100 -0.154 0.000 0.620 530 G HN 0.648 nan 8.290 nan 0.000 0.511 531 H N 1.663 120.718 119.070 -0.025 0.000 2.742 531 H HA 0.477 5.033 4.556 -0.000 0.000 0.302 531 H C -0.033 175.279 175.328 -0.026 0.000 1.069 531 H CA -0.115 55.892 56.048 -0.068 0.000 1.446 531 H CB 1.114 30.772 29.762 -0.173 0.000 1.462 531 H HN 0.168 nan 8.280 nan 0.000 0.499 532 D N 3.242 123.672 120.400 0.050 0.000 2.425 532 D HA -0.052 4.588 4.640 -0.000 0.000 0.247 532 D C 0.950 177.282 176.300 0.053 0.000 1.147 532 D CA 0.143 54.159 54.000 0.027 0.000 0.879 532 D CB 0.981 41.782 40.800 0.003 0.000 1.179 532 D HN 0.574 nan 8.370 nan 0.000 0.456 533 L N 3.128 124.375 121.223 0.040 0.000 2.465 533 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 533 L C 2.180 179.075 176.870 0.042 0.000 1.145 533 L CA 0.512 55.387 54.840 0.057 0.000 0.834 533 L CB -0.209 41.856 42.059 0.011 0.000 0.944 533 L HN 0.429 nan 8.230 nan 0.000 0.451 534 A N -0.083 122.753 122.820 0.026 0.000 2.067 534 A HA 0.021 4.340 4.320 -0.000 0.000 0.217 534 A C 1.997 179.596 177.584 0.025 0.000 1.156 534 A CA 0.820 52.873 52.037 0.027 0.000 0.683 534 A CB -0.111 18.904 19.000 0.024 0.000 0.808 534 A HN 0.418 nan 8.150 nan 0.000 0.455 535 L N -1.162 120.072 121.223 0.020 0.000 2.664 535 L HA 0.313 4.653 4.340 -0.000 0.000 0.233 535 L C 1.210 178.075 176.870 -0.007 0.000 1.113 535 L CA -0.032 54.812 54.840 0.006 0.000 0.896 535 L CB -0.112 41.946 42.059 -0.002 0.000 1.163 535 L HN 0.298 nan 8.230 nan 0.000 0.497 536 A N 0.190 123.017 122.820 0.012 0.000 2.332 536 A HA 0.084 4.404 4.320 -0.000 0.000 0.258 536 A C -0.094 177.507 177.584 0.029 0.000 1.087 536 A CA -0.310 51.716 52.037 -0.017 0.000 0.802 536 A CB 0.198 19.264 19.000 0.110 0.000 1.042 536 A HN 0.149 nan 8.150 nan 0.000 0.489 537 D N 1.926 122.326 120.400 0.001 0.000 2.401 537 D HA 0.080 4.720 4.640 -0.000 0.000 0.254 537 D C -1.246 175.160 176.300 0.178 0.000 1.192 537 D CA -1.342 52.701 54.000 0.072 0.000 0.885 537 D CB 1.032 41.859 40.800 0.045 0.000 1.147 537 D HN 0.200 nan 8.370 nan 0.000 0.478 538 P HA -0.157 nan 4.420 nan 0.000 0.215 538 P C 0.652 178.007 177.300 0.092 0.000 1.153 538 P CA 1.278 64.435 63.100 0.096 0.000 0.853 538 P CB 0.256 31.994 31.700 0.063 0.000 0.788 539 N N -1.373 117.385 118.700 0.096 0.000 2.270 539 N HA -0.148 4.591 4.740 -0.000 0.000 0.181 539 N C 1.735 177.300 175.510 0.093 0.000 1.016 539 N CA 0.563 53.658 53.050 0.076 0.000 0.870 539 N CB -0.575 37.952 38.487 0.067 0.000 0.979 539 N HN 0.205 nan 8.380 nan 0.000 0.431 540 W N 1.717 122.990 121.300 -0.044 0.000 2.358 540 W HA -0.067 4.593 4.660 -0.000 0.000 0.303 540 W C 1.861 178.341 176.519 -0.065 0.000 1.208 540 W CA 0.658 57.966 57.345 -0.062 0.000 1.274 540 W CB -0.404 29.001 29.460 -0.093 0.000 1.138 540 W HN 0.024 nan 8.180 nan 0.000 0.515 541 L N 1.528 122.711 121.223 -0.067 0.000 2.093 541 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 541 L C 2.567 179.268 176.870 -0.282 0.000 1.085 541 L CA 1.989 56.637 54.840 -0.320 0.000 0.755 541 L CB -1.047 40.999 42.059 -0.022 0.000 0.904 541 L HN 0.034 nan 8.230 nan 0.000 0.435 542 R N -0.806 119.608 120.500 -0.144 0.000 2.120 542 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 542 R C 2.405 178.622 176.300 -0.139 0.000 1.123 542 R CA 1.466 57.503 56.100 -0.105 0.000 0.975 542 R CB -0.107 30.176 30.300 -0.028 0.000 0.866 542 R HN 0.310 nan 8.270 nan 0.000 0.446 543 R N -0.422 119.961 120.500 -0.195 0.000 2.200 543 R HA -0.008 4.332 4.340 -0.000 0.000 0.208 543 R C 1.691 177.838 176.300 -0.254 0.000 1.033 543 R CA 0.737 56.724 56.100 -0.189 0.000 1.000 543 R CB 0.316 30.517 30.300 -0.165 0.000 0.906 543 R HN 0.162 nan 8.270 nan 0.000 0.462 544 Q N -0.427 119.136 119.800 -0.396 0.000 2.311 544 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 544 Q C -0.055 175.799 176.000 -0.243 0.000 0.954 544 Q CA 0.587 56.150 55.803 -0.399 0.000 0.885 544 Q CB 0.649 28.997 28.738 -0.650 0.000 0.963 544 Q HN 0.107 nan 8.270 nan 0.000 0.471 545 V N 0.198 119.990 119.914 -0.203 0.000 2.495 545 V HA 0.715 4.834 4.120 -0.000 0.000 0.298 545 V C 0.155 176.203 176.094 -0.077 0.000 1.031 545 V CA -0.851 61.367 62.300 -0.136 0.000 0.871 545 V CB 1.642 33.370 31.823 -0.158 0.000 0.988 545 V HN 0.129 nan 8.190 nan 0.000 0.432 546 G N 2.689 111.470 108.800 -0.033 0.000 2.452 546 G HA2 0.667 4.627 3.960 -0.000 0.000 0.324 546 G HA3 0.667 4.627 3.960 -0.000 0.000 0.324 546 G C -1.344 173.590 174.900 0.057 0.000 1.214 546 G CA -0.574 44.535 45.100 0.015 0.000 0.947 546 G HN 0.563 nan 8.290 nan 0.000 0.478 547 V N 1.768 121.726 119.914 0.073 0.000 2.531 547 V HA 0.458 4.577 4.120 -0.000 0.000 0.301 547 V C -0.429 175.716 176.094 0.085 0.000 1.034 547 V CA -0.682 61.678 62.300 0.100 0.000 0.865 547 V CB 1.908 33.788 31.823 0.096 0.000 0.995 547 V HN 0.580 nan 8.190 nan 0.000 0.424 548 V N 6.415 126.379 119.914 0.084 0.000 2.357 548 V HA 0.495 4.615 4.120 -0.000 0.000 0.284 548 V C 0.049 176.107 176.094 -0.060 0.000 1.018 548 V CA -0.369 61.895 62.300 -0.059 0.000 0.841 548 V CB 1.336 32.967 31.823 -0.319 0.000 0.991 548 V HN 0.637 nan 8.190 nan 0.000 0.437 549 L N 2.549 123.749 121.223 -0.038 0.000 2.472 549 L HA 0.385 4.725 4.340 -0.000 0.000 0.256 549 L C 1.770 178.608 176.870 -0.053 0.000 1.111 549 L CA -0.351 54.479 54.840 -0.016 0.000 0.800 549 L CB 0.655 42.723 42.059 0.016 0.000 1.286 549 L HN 0.638 nan 8.230 nan 0.000 0.479 550 Q N -0.165 119.618 119.800 -0.029 0.000 2.084 550 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 550 Q C -0.357 175.617 176.000 -0.045 0.000 0.978 550 Q CA 1.508 57.288 55.803 -0.038 0.000 0.844 550 Q CB 0.328 29.056 28.738 -0.017 0.000 0.898 550 Q HN 0.536 nan 8.270 nan 0.000 0.426 551 D N -0.029 120.352 120.400 -0.031 0.000 2.686 551 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 551 D C -1.705 174.582 176.300 -0.022 0.000 1.260 551 D CA -0.445 53.537 54.000 -0.031 0.000 0.910 551 D CB 0.868 41.653 40.800 -0.025 0.000 1.323 551 D HN 0.096 nan 8.370 nan 0.000 0.561 552 N N 1.278 119.962 118.700 -0.026 0.000 2.405 552 N HA 0.420 5.160 4.740 -0.000 0.000 0.299 552 N C -0.600 174.904 175.510 -0.010 0.000 1.075 552 N CA -0.916 52.125 53.050 -0.016 0.000 0.884 552 N CB 2.069 40.544 38.487 -0.020 0.000 1.194 552 N HN 0.174 nan 8.380 nan 0.000 0.491 553 V N 0.586 120.498 119.914 -0.004 0.000 2.397 553 V HA 0.259 4.378 4.120 -0.000 0.000 0.262 553 V C 0.079 176.175 176.094 0.003 0.000 1.047 553 V CA -0.497 61.802 62.300 -0.002 0.000 1.003 553 V CB -0.591 31.231 31.823 -0.001 0.000 1.037 553 V HN 0.464 nan 8.190 nan 0.000 0.480 554 L N 5.774 126.999 121.223 0.004 0.000 2.319 554 L HA 0.390 4.730 4.340 -0.000 0.000 0.280 554 L C 0.354 177.230 176.870 0.010 0.000 1.099 554 L CA -0.348 54.498 54.840 0.010 0.000 0.828 554 L CB 1.125 43.193 42.059 0.014 0.000 1.150 554 L HN 0.553 nan 8.230 nan 0.000 0.442 555 L N 3.252 124.482 121.223 0.012 0.000 2.485 555 L HA -0.046 4.293 4.340 -0.000 0.000 0.275 555 L C 1.088 177.966 176.870 0.012 0.000 1.207 555 L CA -0.044 54.803 54.840 0.011 0.000 0.855 555 L CB 0.118 42.184 42.059 0.013 0.000 1.114 555 L HN 0.595 nan 8.230 nan 0.000 0.485 556 N N 3.587 122.293 118.700 0.009 0.000 3.117 556 N HA 0.043 4.782 4.740 -0.000 0.000 0.323 556 N C -0.523 174.994 175.510 0.012 0.000 1.245 556 N CA 0.389 53.444 53.050 0.009 0.000 1.191 556 N CB -0.182 38.308 38.487 0.006 0.000 1.451 556 N HN 0.490 nan 8.380 nan 0.000 0.555 557 R N -1.125 119.384 120.500 0.016 0.000 2.846 557 R HA 0.356 4.696 4.340 -0.000 0.000 0.263 557 R C -0.172 176.143 176.300 0.025 0.000 1.080 557 R CA -0.867 55.245 56.100 0.019 0.000 0.961 557 R CB 0.624 30.935 30.300 0.018 0.000 1.231 557 R HN 0.312 nan 8.270 nan 0.000 0.465 558 S N -0.199 115.519 115.700 0.029 0.000 2.580 558 S HA 0.078 4.548 4.470 -0.000 0.000 0.266 558 S C 1.500 176.131 174.600 0.051 0.000 1.354 558 S CA -0.408 57.815 58.200 0.039 0.000 1.008 558 S CB 0.279 63.505 63.200 0.044 0.000 0.898 558 S HN 0.551 nan 8.310 nan 0.000 0.555 559 I N 1.020 121.627 120.570 0.061 0.000 2.127 559 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 559 I C 2.459 178.649 176.117 0.121 0.000 1.075 559 I CA 1.678 63.027 61.300 0.082 0.000 1.334 559 I CB -0.412 37.619 38.000 0.052 0.000 1.040 559 I HN 0.730 nan 8.210 nan 0.000 0.405 560 I N 0.946 121.609 120.570 0.154 0.000 2.208 560 I HA -0.373 3.797 4.170 -0.000 0.000 0.245 560 I C 2.114 178.267 176.117 0.060 0.000 1.097 560 I CA 2.077 63.447 61.300 0.116 0.000 1.363 560 I CB -0.127 37.926 38.000 0.088 0.000 1.051 560 I HN 0.280 nan 8.210 nan 0.000 0.413 561 D N 0.345 120.777 120.400 0.052 0.000 2.117 561 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 561 D C 1.890 178.210 176.300 0.033 0.000 0.987 561 D CA 1.804 55.825 54.000 0.035 0.000 0.829 561 D CB -0.098 40.720 40.800 0.030 0.000 0.961 561 D HN 0.373 nan 8.370 nan 0.000 0.460 562 N N -0.815 117.910 118.700 0.040 0.000 2.166 562 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 562 N C 1.660 177.192 175.510 0.037 0.000 1.019 562 N CA 0.940 54.012 53.050 0.037 0.000 0.856 562 N CB 0.022 38.533 38.487 0.040 0.000 0.993 562 N HN 0.283 nan 8.380 nan 0.000 0.426 563 I N -0.557 120.041 120.570 0.046 0.000 2.500 563 I HA -0.111 4.059 4.170 -0.000 0.000 0.252 563 I C 1.682 177.815 176.117 0.028 0.000 1.142 563 I CA 0.588 61.913 61.300 0.042 0.000 1.451 563 I CB -0.025 38.009 38.000 0.056 0.000 1.093 563 I HN 0.052 nan 8.210 nan 0.000 0.430 564 S N 1.003 116.717 115.700 0.024 0.000 2.442 564 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 564 S C 1.981 176.589 174.600 0.014 0.000 1.007 564 S CA 0.794 59.003 58.200 0.014 0.000 0.965 564 S CB -0.379 62.827 63.200 0.010 0.000 0.773 564 S HN 0.387 nan 8.310 nan 0.000 0.504 565 L N 1.261 122.494 121.223 0.017 0.000 2.129 565 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 565 L C 2.314 179.192 176.870 0.014 0.000 1.087 565 L CA 1.467 56.316 54.840 0.016 0.000 0.757 565 L CB -0.411 41.658 42.059 0.018 0.000 0.896 565 L HN 0.359 nan 8.230 nan 0.000 0.434 566 A N -1.168 121.661 122.820 0.016 0.000 2.014 566 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 566 A C 0.962 178.552 177.584 0.010 0.000 1.163 566 A CA 1.051 53.096 52.037 0.014 0.000 0.652 566 A CB -0.131 18.880 19.000 0.019 0.000 0.808 566 A HN 0.543 nan 8.150 nan 0.000 0.449 567 N N -0.102 118.603 118.700 0.009 0.000 2.827 567 N HA 0.193 4.932 4.740 -0.000 0.000 0.240 567 N C -3.363 172.148 175.510 0.003 0.000 1.352 567 N CA -0.862 52.191 53.050 0.005 0.000 0.760 567 N CB 1.549 40.040 38.487 0.005 0.000 1.426 567 N HN 0.018 nan 8.380 nan 0.000 0.561 568 P HA 0.126 nan 4.420 nan 0.000 0.263 568 P C 0.844 178.143 177.300 -0.002 0.000 1.195 568 P CA 0.869 63.970 63.100 0.002 0.000 0.762 568 P CB 0.518 32.220 31.700 0.003 0.000 0.799 569 G N 2.458 111.256 108.800 -0.004 0.000 2.176 569 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 569 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 569 G C 0.125 175.018 174.900 -0.012 0.000 0.986 569 G CA 0.105 45.201 45.100 -0.007 0.000 0.643 569 G HN 0.666 nan 8.290 nan 0.000 0.522 570 M N 2.662 122.255 119.600 -0.012 0.000 2.239 570 M HA 0.498 4.978 4.480 -0.000 0.000 0.348 570 M C 1.171 177.454 176.300 -0.028 0.000 1.239 570 M CA 0.430 55.719 55.300 -0.018 0.000 1.114 570 M CB 0.547 33.140 32.600 -0.012 0.000 1.641 570 M HN 0.702 nan 8.290 nan 0.000 0.453 571 S N 3.585 119.264 115.700 -0.035 0.000 2.596 571 S HA 0.166 4.636 4.470 -0.000 0.000 0.260 571 S C 1.053 175.612 174.600 -0.068 0.000 1.336 571 S CA -0.692 57.481 58.200 -0.045 0.000 0.993 571 S CB 0.729 63.902 63.200 -0.045 0.000 0.923 571 S HN 0.676 nan 8.310 nan 0.000 0.567 572 V N 1.328 121.194 119.914 -0.080 0.000 2.358 572 V HA -0.125 3.994 4.120 -0.000 0.000 0.246 572 V C 2.803 178.794 176.094 -0.172 0.000 1.047 572 V CA 1.895 64.117 62.300 -0.129 0.000 1.035 572 V CB -1.305 30.456 31.823 -0.104 0.000 0.658 572 V HN 1.020 nan 8.190 nan 0.000 0.452 573 E N 0.614 120.745 120.200 -0.115 0.000 2.358 573 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 573 E C 1.788 178.348 176.600 -0.066 0.000 1.010 573 E CA 0.930 57.268 56.400 -0.103 0.000 0.856 573 E CB -0.248 29.408 29.700 -0.072 0.000 0.795 573 E HN 0.441 nan 8.360 nan 0.000 0.504 574 K N 0.795 121.163 120.400 -0.054 0.000 2.167 574 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 574 K C 2.254 178.868 176.600 0.024 0.000 1.052 574 K CA 0.750 57.043 56.287 0.010 0.000 0.956 574 K CB -0.069 32.424 32.500 -0.012 0.000 0.735 574 K HN 0.074 nan 8.250 nan 0.000 0.451 575 V N 1.810 121.678 119.914 -0.077 0.000 2.358 575 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 575 V C 2.313 178.304 176.094 -0.172 0.000 1.047 575 V CA 1.342 63.568 62.300 -0.123 0.000 1.035 575 V CB -0.410 31.287 31.823 -0.211 0.000 0.658 575 V HN 0.162 nan 8.190 nan 0.000 0.452 576 I N -0.791 119.612 120.570 -0.278 0.000 2.163 576 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 576 I C 2.463 178.537 176.117 -0.072 0.000 1.085 576 I CA 2.160 63.341 61.300 -0.199 0.000 1.347 576 I CB -0.506 37.367 38.000 -0.212 0.000 1.044 576 I HN 0.375 nan 8.210 nan 0.000 0.408 577 Y N 1.848 122.063 120.300 -0.141 0.000 2.128 577 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 577 Y C 2.502 178.370 175.900 -0.054 0.000 1.154 577 Y CA 1.498 59.536 58.100 -0.103 0.000 1.149 577 Y CB -0.495 37.913 38.460 -0.087 0.000 0.976 577 Y HN 0.116 nan 8.280 nan 0.000 0.505 578 A N 0.434 123.178 122.820 -0.126 0.000 1.972 578 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 578 A C 2.376 179.885 177.584 -0.124 0.000 1.169 578 A CA 1.755 53.691 52.037 -0.168 0.000 0.635 578 A CB -1.416 17.576 19.000 -0.014 0.000 0.810 578 A HN 0.631 nan 8.150 nan 0.000 0.446 579 A N -0.477 122.324 122.820 -0.031 0.000 2.014 579 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 579 A C 2.058 179.650 177.584 0.013 0.000 1.163 579 A CA 1.520 53.585 52.037 0.047 0.000 0.652 579 A CB -0.303 18.818 19.000 0.202 0.000 0.808 579 A HN 0.527 nan 8.150 nan 0.000 0.449 580 K N -0.576 119.781 120.400 -0.072 0.000 2.057 580 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 580 K C 1.689 178.218 176.600 -0.118 0.000 1.050 580 K CA 1.289 57.525 56.287 -0.085 0.000 0.935 580 K CB -0.334 32.069 32.500 -0.162 0.000 0.715 580 K HN 0.393 nan 8.250 nan 0.000 0.439 581 L N 0.451 121.536 121.223 -0.230 0.000 2.046 581 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 581 L C 2.362 179.192 176.870 -0.067 0.000 1.077 581 L CA 1.578 56.309 54.840 -0.182 0.000 0.747 581 L CB -0.449 41.457 42.059 -0.254 0.000 0.896 581 L HN 0.146 nan 8.230 nan 0.000 0.432 582 A N -0.861 121.938 122.820 -0.034 0.000 2.067 582 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 582 A C 1.800 179.415 177.584 0.053 0.000 1.156 582 A CA 0.915 52.967 52.037 0.024 0.000 0.683 582 A CB -0.609 18.414 19.000 0.037 0.000 0.808 582 A HN 0.540 nan 8.150 nan 0.000 0.455 583 G N -2.421 106.411 108.800 0.053 0.000 2.142 583 G HA2 0.047 4.006 3.960 -0.000 0.000 0.225 583 G HA3 0.047 4.006 3.960 -0.000 0.000 0.225 583 G C 0.788 175.776 174.900 0.148 0.000 1.015 583 G CA 0.717 45.871 45.100 0.089 0.000 0.716 583 G HN 1.378 nan 8.290 nan 0.000 0.508 584 A N -0.862 122.027 122.820 0.115 0.000 2.115 584 A HA 0.416 4.736 4.320 -0.000 0.000 0.211 584 A C 1.542 178.960 177.584 -0.277 0.000 1.169 584 A CA 1.623 53.684 52.037 0.040 0.000 0.787 584 A CB -0.252 18.768 19.000 0.034 0.000 0.858 584 A HN 1.030 nan 8.150 nan 0.000 0.474 585 H N 0.969 119.955 119.070 -0.141 0.000 2.353 585 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 585 H C 1.427 176.651 175.328 -0.173 0.000 1.103 585 H CA 2.248 58.228 56.048 -0.113 0.000 1.293 585 H CB -0.032 29.742 29.762 0.020 0.000 1.372 585 H HN 0.368 nan 8.280 nan 0.000 0.501 586 D N -0.251 120.013 120.400 -0.228 0.000 2.078 586 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 586 D C 2.180 178.355 176.300 -0.207 0.000 0.990 586 D CA 1.695 55.568 54.000 -0.212 0.000 0.827 586 D CB -0.707 40.089 40.800 -0.008 0.000 0.975 586 D HN 0.594 nan 8.370 nan 0.000 0.451 587 F N 0.456 120.321 119.950 -0.142 0.000 2.293 587 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 587 F C 1.971 177.660 175.800 -0.185 0.000 1.086 587 F CA 0.606 58.526 58.000 -0.133 0.000 1.375 587 F CB -0.787 38.158 39.000 -0.092 0.000 1.045 587 F HN -0.091 nan 8.300 nan 0.000 0.516 588 I N 0.276 120.257 120.570 -0.982 0.000 2.439 588 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 588 I C 2.240 178.021 176.117 -0.560 0.000 1.139 588 I CA 1.098 61.873 61.300 -0.874 0.000 1.438 588 I CB -0.640 36.611 38.000 -1.248 0.000 1.085 588 I HN 0.149 nan 8.210 nan 0.000 0.427 589 S N 0.426 115.834 115.700 -0.488 0.000 2.423 589 S HA -0.096 4.373 4.470 -0.000 0.000 0.231 589 S C 1.777 176.274 174.600 -0.171 0.000 1.014 589 S CA 0.881 58.898 58.200 -0.306 0.000 0.965 589 S CB -0.146 62.841 63.200 -0.356 0.000 0.785 589 S HN 0.432 nan 8.310 nan 0.000 0.495 590 E N 1.179 121.293 120.200 -0.143 0.000 2.208 590 E HA 0.066 4.415 4.350 -0.000 0.000 0.193 590 E C 0.430 177.002 176.600 -0.047 0.000 0.988 590 E CA 0.165 56.528 56.400 -0.062 0.000 0.828 590 E CB -0.370 29.321 29.700 -0.014 0.000 0.763 590 E HN 0.484 nan 8.360 nan 0.000 0.478 591 L N 1.825 123.007 121.223 -0.068 0.000 2.455 591 L HA 0.119 4.458 4.340 -0.000 0.000 0.272 591 L C 1.910 178.752 176.870 -0.046 0.000 1.174 591 L CA -0.050 54.761 54.840 -0.049 0.000 0.869 591 L CB 0.564 42.584 42.059 -0.066 0.000 1.130 591 L HN -0.080 nan 8.230 nan 0.000 0.474 592 R N 1.521 122.006 120.500 -0.024 0.000 2.120 592 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 592 R C 1.344 177.637 176.300 -0.011 0.000 1.123 592 R CA 1.327 57.418 56.100 -0.015 0.000 0.975 592 R CB 0.221 30.516 30.300 -0.008 0.000 0.866 592 R HN 0.617 nan 8.270 nan 0.000 0.446 593 E N -0.751 119.441 120.200 -0.013 0.000 2.479 593 E HA 0.162 4.512 4.350 -0.000 0.000 0.193 593 E C 0.614 177.211 176.600 -0.006 0.000 1.049 593 E CA 0.584 56.982 56.400 -0.003 0.000 0.870 593 E CB 0.669 30.370 29.700 0.001 0.000 0.944 593 E HN 0.501 nan 8.360 nan 0.000 0.492 594 G N 0.668 109.443 108.800 -0.043 0.000 2.583 594 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.292 594 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.292 594 G C 0.736 175.555 174.900 -0.135 0.000 1.203 594 G CA 0.523 45.573 45.100 -0.083 0.000 0.987 594 G HN 0.342 nan 8.290 nan 0.000 0.554 595 Y N 1.976 122.254 120.300 -0.037 0.000 2.561 595 Y HA 0.094 4.644 4.550 -0.000 0.000 0.291 595 Y C 2.637 178.528 175.900 -0.015 0.000 1.141 595 Y CA 1.254 59.335 58.100 -0.032 0.000 1.303 595 Y CB 0.145 38.593 38.460 -0.020 0.000 1.015 595 Y HN 0.310 nan 8.280 nan 0.000 0.547 596 N N -0.588 118.178 118.700 0.110 0.000 2.383 596 N HA -0.007 4.733 4.740 -0.000 0.000 0.192 596 N C -0.078 175.452 175.510 0.035 0.000 1.141 596 N CA 0.302 53.392 53.050 0.067 0.000 0.851 596 N CB -0.153 38.366 38.487 0.053 0.000 0.976 596 N HN 0.053 nan 8.380 nan 0.000 0.465 597 T N 2.000 116.563 114.554 0.015 0.000 2.817 597 T HA 0.176 4.525 4.350 -0.000 0.000 0.295 597 T C 0.824 175.533 174.700 0.016 0.000 0.958 597 T CA -0.207 61.895 62.100 0.004 0.000 1.157 597 T CB 0.478 69.336 68.868 -0.018 0.000 0.898 597 T HN -0.014 nan 8.240 nan 0.000 0.536 598 I N 4.429 125.009 120.570 0.016 0.000 2.517 598 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 598 I C 0.800 176.927 176.117 0.018 0.000 1.106 598 I CA -0.296 61.015 61.300 0.018 0.000 1.402 598 I CB 0.200 38.209 38.000 0.014 0.000 1.399 598 I HN 0.422 nan 8.210 nan 0.000 0.535 599 V N 4.109 124.037 119.914 0.023 0.000 2.686 599 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 599 V C 1.017 177.119 176.094 0.013 0.000 1.055 599 V CA -0.741 61.573 62.300 0.023 0.000 1.050 599 V CB 0.325 32.166 31.823 0.030 0.000 0.984 599 V HN 0.870 nan 8.190 nan 0.000 0.482 600 G N 2.910 111.715 108.800 0.008 0.000 2.670 600 G HA2 0.109 4.068 3.960 -0.000 0.000 0.233 600 G HA3 0.109 4.068 3.960 -0.000 0.000 0.233 600 G C 0.261 175.162 174.900 0.002 0.000 1.251 600 G CA -0.087 45.014 45.100 0.002 0.000 0.849 600 G HN 0.997 nan 8.290 nan 0.000 0.588 601 E N -0.549 119.651 120.200 -0.000 0.000 2.461 601 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 601 E C 1.218 177.816 176.600 -0.003 0.000 1.129 601 E CA 0.480 56.880 56.400 -0.001 0.000 0.902 601 E CB 0.365 30.064 29.700 -0.001 0.000 0.963 601 E HN 0.498 nan 8.360 nan 0.000 0.503 602 Q N -1.637 118.160 119.800 -0.004 0.000 1.989 602 Q HA 0.302 4.642 4.340 -0.000 0.000 0.215 602 Q C 0.576 176.571 176.000 -0.008 0.000 0.809 602 Q CA 0.403 56.202 55.803 -0.007 0.000 1.024 602 Q CB 0.889 29.621 28.738 -0.009 0.000 1.236 602 Q HN 0.180 nan 8.270 nan 0.000 0.429 603 G N -0.035 108.762 108.800 -0.005 0.000 2.953 603 G HA2 0.004 3.964 3.960 -0.000 0.000 0.201 603 G HA3 0.004 3.964 3.960 -0.000 0.000 0.201 603 G C -0.061 174.838 174.900 -0.002 0.000 1.501 603 G CA -0.203 44.895 45.100 -0.004 0.000 1.094 603 G HN 0.865 nan 8.290 nan 0.000 0.555 604 A N -0.243 122.573 122.820 -0.007 0.000 2.488 604 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 604 A C 0.472 178.049 177.584 -0.012 0.000 1.045 604 A CA 0.836 52.869 52.037 -0.006 0.000 0.703 604 A CB 1.315 20.307 19.000 -0.014 0.000 1.271 604 A HN 1.908 nan 8.150 nan 0.000 0.400 605 G N 1.154 109.951 108.800 -0.006 0.000 3.379 605 G HA2 0.464 4.424 3.960 -0.000 0.000 0.253 605 G HA3 0.464 4.424 3.960 -0.000 0.000 0.253 605 G C 0.145 175.035 174.900 -0.015 0.000 1.262 605 G CA 0.348 45.443 45.100 -0.010 0.000 0.959 605 G HN 0.537 nan 8.290 nan 0.000 0.524 606 L N -0.693 120.514 121.223 -0.025 0.000 2.171 606 L HA 0.587 4.927 4.340 -0.000 0.000 0.253 606 L C 0.738 177.554 176.870 -0.090 0.000 1.054 606 L CA -1.141 53.664 54.840 -0.057 0.000 0.927 606 L CB 1.538 43.575 42.059 -0.037 0.000 1.513 606 L HN 0.096 nan 8.230 nan 0.000 0.471 607 S N -1.044 114.566 115.700 -0.151 0.000 2.681 607 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 607 S C 0.936 175.458 174.600 -0.130 0.000 1.209 607 S CA -0.061 58.053 58.200 -0.143 0.000 0.988 607 S CB 1.235 64.327 63.200 -0.180 0.000 1.006 607 S HN 0.754 nan 8.310 nan 0.000 0.558 608 G N 0.433 109.169 108.800 -0.108 0.000 2.421 608 G HA2 0.004 3.964 3.960 -0.000 0.000 0.216 608 G HA3 0.004 3.964 3.960 -0.000 0.000 0.216 608 G C 1.349 176.187 174.900 -0.102 0.000 1.171 608 G CA 0.621 45.667 45.100 -0.090 0.000 0.775 608 G HN 1.020 nan 8.290 nan 0.000 0.543 609 G N -0.185 108.539 108.800 -0.127 0.000 2.422 609 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 609 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 609 G C 1.791 176.600 174.900 -0.152 0.000 1.140 609 G CA 0.989 46.012 45.100 -0.128 0.000 0.775 609 G HN 0.506 nan 8.290 nan 0.000 0.545 610 Q N -0.309 119.335 119.800 -0.261 0.000 2.016 610 Q HA 0.021 4.361 4.340 -0.000 0.000 0.200 610 Q C 2.744 178.718 176.000 -0.044 0.000 0.978 610 Q CA 0.753 56.330 55.803 -0.377 0.000 0.833 610 Q CB -0.148 28.115 28.738 -0.792 0.000 0.895 610 Q HN 0.336 nan 8.270 nan 0.000 0.427 611 R N 0.427 120.895 120.500 -0.052 0.000 2.136 611 R HA -0.281 4.059 4.340 -0.000 0.000 0.242 611 R C 2.359 178.661 176.300 0.004 0.000 1.131 611 R CA 2.104 58.202 56.100 -0.003 0.000 0.937 611 R CB -0.228 30.055 30.300 -0.029 0.000 0.863 611 R HN 0.165 nan 8.270 nan 0.000 0.435 612 Q N 0.241 120.022 119.800 -0.031 0.000 2.124 612 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 612 Q C 1.897 177.879 176.000 -0.029 0.000 0.977 612 Q CA 1.728 57.503 55.803 -0.048 0.000 0.850 612 Q CB 0.030 28.723 28.738 -0.074 0.000 0.901 612 Q HN 0.184 nan 8.270 nan 0.000 0.429 613 R N -0.626 119.885 120.500 0.018 0.000 2.115 613 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 613 R C 1.992 178.345 176.300 0.089 0.000 1.100 613 R CA 1.063 57.203 56.100 0.067 0.000 0.980 613 R CB -0.138 30.249 30.300 0.145 0.000 0.875 613 R HN 0.311 nan 8.270 nan 0.000 0.445 614 I N 0.242 120.880 120.570 0.113 0.000 2.252 614 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 614 I C 2.306 178.452 176.117 0.049 0.000 1.102 614 I CA 1.396 62.752 61.300 0.094 0.000 1.385 614 I CB -1.193 36.871 38.000 0.106 0.000 1.064 614 I HN 0.151 nan 8.210 nan 0.000 0.414 615 A N 1.017 123.850 122.820 0.022 0.000 1.969 615 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 615 A C 2.361 179.932 177.584 -0.020 0.000 1.169 615 A CA 1.105 53.139 52.037 -0.004 0.000 0.635 615 A CB -0.622 18.362 19.000 -0.026 0.000 0.810 615 A HN 0.362 nan 8.150 nan 0.000 0.445 616 I N -0.386 120.161 120.570 -0.038 0.000 2.252 616 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 616 I C 2.958 179.093 176.117 0.030 0.000 1.102 616 I CA 0.929 62.205 61.300 -0.040 0.000 1.385 616 I CB -0.291 37.666 38.000 -0.071 0.000 1.064 616 I HN 0.341 nan 8.210 nan 0.000 0.414 617 A N 0.893 123.731 122.820 0.031 0.000 1.908 617 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 617 A C 2.462 180.066 177.584 0.034 0.000 1.181 617 A CA 1.842 53.897 52.037 0.030 0.000 0.627 617 A CB -0.702 18.321 19.000 0.038 0.000 0.818 617 A HN 0.379 nan 8.150 nan 0.000 0.445 618 R N -0.201 120.321 120.500 0.036 0.000 2.083 618 R HA -0.125 4.214 4.340 -0.000 0.000 0.237 618 R C 2.228 178.551 176.300 0.038 0.000 1.137 618 R CA 1.630 57.751 56.100 0.035 0.000 0.951 618 R CB -0.485 29.834 30.300 0.031 0.000 0.851 618 R HN 0.415 nan 8.270 nan 0.000 0.434 619 A N 1.131 123.978 122.820 0.046 0.000 1.972 619 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 619 A C 2.248 179.877 177.584 0.074 0.000 1.169 619 A CA 1.023 53.101 52.037 0.068 0.000 0.635 619 A CB -0.358 18.703 19.000 0.102 0.000 0.810 619 A HN 0.358 nan 8.150 nan 0.000 0.446 620 L N -0.749 120.517 121.223 0.071 0.000 2.109 620 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 620 L C 2.442 179.338 176.870 0.043 0.000 1.086 620 L CA 0.716 55.589 54.840 0.054 0.000 0.760 620 L CB -0.506 41.574 42.059 0.034 0.000 0.910 620 L HN 0.222 nan 8.230 nan 0.000 0.437 621 V N 0.165 120.103 119.914 0.041 0.000 2.343 621 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 621 V C 2.012 178.124 176.094 0.030 0.000 1.051 621 V CA 2.162 64.486 62.300 0.041 0.000 1.036 621 V CB -0.818 31.026 31.823 0.035 0.000 0.654 621 V HN 0.490 nan 8.190 nan 0.000 0.451 622 N N 0.210 118.926 118.700 0.025 0.000 2.192 622 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 622 N C 0.907 176.421 175.510 0.006 0.000 1.013 622 N CA 1.041 54.099 53.050 0.014 0.000 0.863 622 N CB -0.228 38.268 38.487 0.014 0.000 0.990 622 N HN 0.554 nan 8.380 nan 0.000 0.430 623 N N 0.245 118.953 118.700 0.013 0.000 2.688 623 N HA -0.120 4.620 4.740 -0.000 0.000 0.258 623 N C -2.622 172.879 175.510 -0.015 0.000 1.016 623 N CA -0.284 52.768 53.050 0.004 0.000 0.747 623 N CB -0.144 38.348 38.487 0.008 0.000 0.895 623 N HN 0.259 nan 8.380 nan 0.000 0.543 624 P HA 0.122 nan 4.420 nan 0.000 0.276 624 P C 0.335 177.603 177.300 -0.053 0.000 1.244 624 P CA -0.237 62.833 63.100 -0.049 0.000 0.801 624 P CB 0.722 32.392 31.700 -0.050 0.000 1.006 625 K N 0.428 120.784 120.400 -0.074 0.000 2.365 625 K HA 0.095 4.415 4.320 -0.000 0.000 0.199 625 K C 0.513 177.077 176.600 -0.061 0.000 1.045 625 K CA 0.878 57.129 56.287 -0.061 0.000 0.962 625 K CB -0.191 32.270 32.500 -0.066 0.000 0.759 625 K HN 0.450 nan 8.250 nan 0.000 0.469 626 I N 1.287 121.813 120.570 -0.074 0.000 2.466 626 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 626 I C -1.359 174.730 176.117 -0.046 0.000 1.026 626 I CA -1.078 60.185 61.300 -0.061 0.000 1.078 626 I CB 1.989 39.946 38.000 -0.072 0.000 1.249 626 I HN -0.163 nan 8.210 nan 0.000 0.429 627 L N 8.192 129.389 121.223 -0.043 0.000 2.349 627 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 627 L C -1.122 175.747 176.870 -0.002 0.000 0.996 627 L CA -0.122 54.708 54.840 -0.017 0.000 0.825 627 L CB 1.340 43.362 42.059 -0.062 0.000 1.243 627 L HN 0.422 nan 8.230 nan 0.000 0.412 628 I N 5.477 126.111 120.570 0.106 0.000 2.362 628 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 628 I C -1.010 175.338 176.117 0.384 0.000 0.994 628 I CA -0.371 61.023 61.300 0.156 0.000 1.158 628 I CB 1.098 39.159 38.000 0.102 0.000 1.315 628 I HN 0.402 nan 8.210 nan 0.000 0.451 629 F N 4.354 124.318 119.950 0.024 0.000 2.334 629 F HA 0.250 4.777 4.527 -0.000 0.000 0.367 629 F C 0.432 176.253 175.800 0.034 0.000 1.115 629 F CA -1.192 56.824 58.000 0.028 0.000 1.116 629 F CB 0.583 39.599 39.000 0.027 0.000 1.230 629 F HN 0.357 nan 8.300 nan 0.000 0.484 630 D N 5.004 125.500 120.400 0.159 0.000 2.485 630 D HA 0.119 4.758 4.640 -0.000 0.000 0.221 630 D C 0.297 176.634 176.300 0.061 0.000 1.112 630 D CA 0.213 54.277 54.000 0.106 0.000 0.911 630 D CB 0.239 41.096 40.800 0.094 0.000 1.019 630 D HN 0.534 nan 8.370 nan 0.000 0.516 631 E N 1.356 121.599 120.200 0.072 0.000 2.722 631 E HA -0.284 4.066 4.350 -0.000 0.000 0.265 631 E C 0.931 177.526 176.600 -0.009 0.000 1.081 631 E CA 0.765 57.188 56.400 0.040 0.000 0.781 631 E CB -1.932 27.784 29.700 0.028 0.000 1.372 631 E HN 0.555 nan 8.360 nan 0.000 0.423 632 A N 0.552 123.343 122.820 -0.047 0.000 1.933 632 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 632 A C 2.212 179.701 177.584 -0.159 0.000 1.175 632 A CA 2.181 54.096 52.037 -0.203 0.000 0.628 632 A CB -0.416 18.232 19.000 -0.586 0.000 0.814 632 A HN 0.449 nan 8.150 nan 0.000 0.444 633 T N -2.571 111.945 114.554 -0.063 0.000 3.134 633 T HA 0.158 4.508 4.350 -0.000 0.000 0.260 633 T C 1.493 176.175 174.700 -0.029 0.000 1.027 633 T CA 0.773 62.855 62.100 -0.030 0.000 0.913 633 T CB -0.120 68.778 68.868 0.051 0.000 1.046 633 T HN 0.547 nan 8.240 nan 0.000 0.553 634 S N 1.767 117.450 115.700 -0.029 0.000 2.399 634 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 634 S C 2.141 176.698 174.600 -0.072 0.000 1.022 634 S CA 0.584 58.764 58.200 -0.034 0.000 0.983 634 S CB -0.620 62.571 63.200 -0.015 0.000 0.803 634 S HN 0.662 nan 8.310 nan 0.000 0.480 635 A N 0.281 123.055 122.820 -0.077 0.000 2.275 635 A HA 0.522 4.842 4.320 -0.000 0.000 0.212 635 A C 0.421 177.937 177.584 -0.113 0.000 1.201 635 A CA -0.276 51.706 52.037 -0.092 0.000 0.843 635 A CB -0.197 18.758 19.000 -0.076 0.000 0.873 635 A HN 0.406 nan 8.150 nan 0.000 0.492 636 L N 2.145 123.300 121.223 -0.114 0.000 2.371 636 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 636 L C 0.402 177.162 176.870 -0.184 0.000 1.124 636 L CA -0.767 54.004 54.840 -0.114 0.000 0.816 636 L CB 0.682 42.700 42.059 -0.068 0.000 1.129 636 L HN 0.459 nan 8.230 nan 0.000 0.448 637 D N 1.636 121.938 120.400 -0.163 0.000 2.378 637 D HA -0.126 4.513 4.640 -0.000 0.000 0.238 637 D C 0.703 176.913 176.300 -0.151 0.000 1.180 637 D CA -0.076 53.799 54.000 -0.209 0.000 0.895 637 D CB 0.591 41.336 40.800 -0.091 0.000 1.192 637 D HN 0.428 nan 8.370 nan 0.000 0.438 638 Y N -0.156 120.154 120.300 0.017 0.000 2.256 638 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 638 Y C 2.622 178.557 175.900 0.059 0.000 1.155 638 Y CA 1.394 59.511 58.100 0.028 0.000 1.203 638 Y CB -0.445 38.016 38.460 0.002 0.000 0.980 638 Y HN 0.577 nan 8.280 nan 0.000 0.530 639 E N -0.218 120.093 120.200 0.184 0.000 2.047 639 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 639 E C 2.252 178.937 176.600 0.141 0.000 0.987 639 E CA 1.388 57.880 56.400 0.155 0.000 0.799 639 E CB -0.053 29.711 29.700 0.107 0.000 0.752 639 E HN 0.363 nan 8.360 nan 0.000 0.449 640 S N 0.572 116.324 115.700 0.088 0.000 2.368 640 S HA -0.202 4.267 4.470 -0.000 0.000 0.225 640 S C 1.841 176.492 174.600 0.085 0.000 1.030 640 S CA 1.353 59.594 58.200 0.068 0.000 0.999 640 S CB -0.246 62.969 63.200 0.024 0.000 0.844 640 S HN 0.346 nan 8.310 nan 0.000 0.459 641 E N 0.227 120.485 120.200 0.097 0.000 2.051 641 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 641 E C 2.020 178.724 176.600 0.173 0.000 0.991 641 E CA 1.154 57.628 56.400 0.123 0.000 0.799 641 E CB -0.153 29.621 29.700 0.122 0.000 0.748 641 E HN 0.562 nan 8.360 nan 0.000 0.449 642 H N 0.017 119.146 119.070 0.099 0.000 2.352 642 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 642 H C 1.957 177.331 175.328 0.076 0.000 1.097 642 H CA 1.795 57.896 56.048 0.089 0.000 1.311 642 H CB -0.305 29.509 29.762 0.086 0.000 1.377 642 H HN 0.034 nan 8.280 nan 0.000 0.504 643 V N 0.420 120.356 119.914 0.037 0.000 2.324 643 V HA -0.277 3.842 4.120 -0.000 0.000 0.250 643 V C 2.575 178.651 176.094 -0.030 0.000 1.060 643 V CA 2.105 64.391 62.300 -0.023 0.000 1.042 643 V CB -0.545 31.301 31.823 0.038 0.000 0.650 643 V HN 0.421 nan 8.190 nan 0.000 0.450 644 I N -0.922 119.663 120.570 0.025 0.000 2.252 644 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 644 I C 2.347 178.484 176.117 0.034 0.000 1.102 644 I CA 1.254 62.585 61.300 0.052 0.000 1.385 644 I CB -0.310 37.762 38.000 0.120 0.000 1.064 644 I HN 0.239 nan 8.210 nan 0.000 0.414 645 M N -0.183 119.436 119.600 0.032 0.000 2.476 645 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 645 M C 2.179 178.445 176.300 -0.057 0.000 1.079 645 M CA 1.262 56.575 55.300 0.023 0.000 1.104 645 M CB -1.104 31.558 32.600 0.104 0.000 1.409 645 M HN 0.196 nan 8.290 nan 0.000 0.467 646 R N 0.511 120.901 120.500 -0.184 0.000 2.057 646 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 646 R C 1.483 177.763 176.300 -0.033 0.000 1.136 646 R CA 0.887 56.879 56.100 -0.181 0.000 0.952 646 R CB -0.145 29.973 30.300 -0.302 0.000 0.848 646 R HN 0.409 nan 8.270 nan 0.000 0.430 647 N N 0.936 119.587 118.700 -0.081 0.000 2.609 647 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 647 N C 1.396 176.813 175.510 -0.155 0.000 1.157 647 N CA 0.571 53.541 53.050 -0.133 0.000 0.918 647 N CB 0.028 38.449 38.487 -0.111 0.000 0.978 647 N HN 0.159 nan 8.380 nan 0.000 0.448 648 M N 1.476 121.030 119.600 -0.077 0.000 2.086 648 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 648 M C 2.099 178.366 176.300 -0.055 0.000 1.067 648 M CA 1.584 56.849 55.300 -0.058 0.000 1.116 648 M CB -0.716 31.875 32.600 -0.014 0.000 1.348 648 M HN 0.326 nan 8.290 nan 0.000 0.407 649 H N -0.966 118.086 119.070 -0.029 0.000 2.518 649 H HA -0.085 4.471 4.556 -0.000 0.000 0.289 649 H C 1.175 176.495 175.328 -0.013 0.000 1.051 649 H CA 1.504 57.541 56.048 -0.019 0.000 1.280 649 H CB -0.359 29.396 29.762 -0.011 0.000 1.380 649 H HN 0.482 nan 8.280 nan 0.000 0.566 650 K N 0.213 120.316 120.400 -0.494 0.000 2.276 650 K HA 0.209 4.528 4.320 -0.000 0.000 0.198 650 K C 2.292 178.806 176.600 -0.144 0.000 1.052 650 K CA 0.310 56.411 56.287 -0.311 0.000 0.984 650 K CB 0.586 32.878 32.500 -0.347 0.000 0.836 650 K HN 0.149 nan 8.250 nan 0.000 0.490 651 I N 1.633 122.122 120.570 -0.135 0.000 2.567 651 I HA -0.213 3.957 4.170 -0.000 0.000 0.257 651 I C 1.458 177.525 176.117 -0.083 0.000 1.184 651 I CA 0.769 62.014 61.300 -0.092 0.000 1.451 651 I CB -0.122 37.821 38.000 -0.096 0.000 1.089 651 I HN 0.304 nan 8.210 nan 0.000 0.441 652 C N -0.240 119.016 119.300 -0.074 0.000 2.352 652 C HA 0.310 4.770 4.460 -0.000 0.000 0.321 652 C C 0.808 175.780 174.990 -0.029 0.000 1.407 652 C CA -1.108 57.877 59.018 -0.055 0.000 1.783 652 C CB -1.228 26.480 27.740 -0.052 0.000 2.698 652 C HN 0.057 nan 8.230 nan 0.000 0.555 653 K N 2.079 122.462 120.400 -0.029 0.000 2.062 653 K HA 0.218 4.538 4.320 -0.000 0.000 0.251 653 K C 1.429 178.025 176.600 -0.007 0.000 1.113 653 K CA 1.144 57.424 56.287 -0.012 0.000 1.096 653 K CB -0.333 32.160 32.500 -0.011 0.000 1.099 653 K HN 1.084 nan 8.250 nan 0.000 0.350 654 G N 2.844 111.643 108.800 -0.002 0.000 2.225 654 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 654 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 654 G C 0.011 174.907 174.900 -0.006 0.000 1.024 654 G CA 1.007 46.107 45.100 0.000 0.000 0.784 654 G HN 0.656 nan 8.290 nan 0.000 0.507 655 R N -1.740 118.751 120.500 -0.016 0.000 2.837 655 R HA 0.763 5.102 4.340 -0.000 0.000 0.271 655 R C -0.593 175.688 176.300 -0.032 0.000 0.993 655 R CA -0.647 55.438 56.100 -0.024 0.000 0.931 655 R CB 0.936 31.217 30.300 -0.033 0.000 1.206 655 R HN 0.006 nan 8.270 nan 0.000 0.474 656 T N 1.733 116.267 114.554 -0.033 0.000 2.780 656 T HA 0.337 4.687 4.350 -0.000 0.000 0.294 656 T C -0.525 174.141 174.700 -0.058 0.000 0.949 656 T CA -0.449 61.631 62.100 -0.033 0.000 1.074 656 T CB 1.054 69.912 68.868 -0.016 0.000 0.910 656 T HN 0.315 nan 8.240 nan 0.000 0.501 657 V N 5.562 125.431 119.914 -0.074 0.000 2.409 657 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 657 V C -0.120 175.920 176.094 -0.090 0.000 1.020 657 V CA -0.785 61.438 62.300 -0.129 0.000 0.848 657 V CB 1.292 32.993 31.823 -0.204 0.000 0.990 657 V HN 0.788 nan 8.190 nan 0.000 0.430 658 I N 6.136 126.664 120.570 -0.070 0.000 2.354 658 I HA 0.520 4.689 4.170 -0.000 0.000 0.292 658 I C -0.602 175.519 176.117 0.006 0.000 0.989 658 I CA -0.281 61.010 61.300 -0.014 0.000 1.188 658 I CB 1.624 39.638 38.000 0.024 0.000 1.342 658 I HN 0.436 nan 8.210 nan 0.000 0.457 659 I N 7.293 127.881 120.570 0.030 0.000 2.410 659 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 659 I C -0.378 175.802 176.117 0.104 0.000 1.009 659 I CA -0.416 60.941 61.300 0.094 0.000 1.111 659 I CB 1.658 39.706 38.000 0.078 0.000 1.262 659 I HN 0.382 nan 8.210 nan 0.000 0.443 660 I N 5.914 126.559 120.570 0.125 0.000 2.325 660 I HA 0.601 4.771 4.170 -0.000 0.000 0.291 660 I C 0.269 176.452 176.117 0.110 0.000 1.019 660 I CA -0.111 61.251 61.300 0.104 0.000 1.302 660 I CB 1.260 39.316 38.000 0.093 0.000 1.401 660 I HN 0.626 nan 8.210 nan 0.000 0.485 661 A N 4.454 127.336 122.820 0.104 0.000 2.422 661 A HA 0.778 5.097 4.320 -0.000 0.000 0.302 661 A C 0.279 177.915 177.584 0.088 0.000 1.041 661 A CA -0.287 51.811 52.037 0.101 0.000 0.708 661 A CB 1.670 20.741 19.000 0.118 0.000 1.257 661 A HN 0.803 nan 8.150 nan 0.000 0.414 662 A N 1.534 124.395 122.820 0.068 0.000 1.911 662 A HA 0.168 4.488 4.320 -0.000 0.000 0.212 662 A C 1.406 179.021 177.584 0.052 0.000 1.189 662 A CA 0.653 52.721 52.037 0.052 0.000 0.639 662 A CB -0.190 18.830 19.000 0.033 0.000 0.839 662 A HN 0.731 nan 8.150 nan 0.000 0.449 663 R N 0.960 121.497 120.500 0.062 0.000 2.345 663 R HA 0.203 4.543 4.340 -0.000 0.000 0.331 663 R C 0.202 176.565 176.300 0.106 0.000 1.067 663 R CA -0.352 55.795 56.100 0.079 0.000 0.962 663 R CB 0.125 30.481 30.300 0.094 0.000 0.987 663 R HN 0.254 nan 8.270 nan 0.000 0.451 664 L N 3.187 124.468 121.223 0.097 0.000 2.079 664 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 664 L C 2.394 179.366 176.870 0.170 0.000 1.081 664 L CA 1.988 56.915 54.840 0.145 0.000 0.752 664 L CB -0.665 41.458 42.059 0.107 0.000 0.896 664 L HN 0.724 nan 8.230 nan 0.000 0.433 665 S N -2.673 113.107 115.700 0.133 0.000 2.440 665 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 665 S C 1.893 176.556 174.600 0.105 0.000 1.010 665 S CA 1.459 59.716 58.200 0.094 0.000 0.972 665 S CB -0.926 62.315 63.200 0.068 0.000 0.774 665 S HN 0.465 nan 8.310 nan 0.000 0.501 666 T N 2.353 116.989 114.554 0.137 0.000 2.746 666 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 666 T C 1.642 176.413 174.700 0.119 0.000 1.039 666 T CA 1.637 63.820 62.100 0.139 0.000 1.142 666 T CB -0.482 68.470 68.868 0.141 0.000 0.866 666 T HN 0.640 nan 8.240 nan 0.000 0.444 667 V N -0.928 119.060 119.914 0.124 0.000 3.342 667 V HA 0.419 4.539 4.120 -0.000 0.000 0.322 667 V C 1.743 177.897 176.094 0.100 0.000 1.370 667 V CA -0.288 62.079 62.300 0.111 0.000 1.170 667 V CB -0.353 31.547 31.823 0.128 0.000 1.101 667 V HN 0.214 nan 8.190 nan 0.000 0.442 668 K N 1.871 122.303 120.400 0.055 0.000 2.113 668 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 668 K C 0.815 177.397 176.600 -0.030 0.000 1.047 668 K CA 2.179 58.420 56.287 -0.077 0.000 0.928 668 K CB -0.040 32.323 32.500 -0.229 0.000 0.716 668 K HN 0.651 nan 8.250 nan 0.000 0.446 669 N N -0.044 118.661 118.700 0.008 0.000 2.453 669 N HA 0.148 4.888 4.740 -0.000 0.000 0.270 669 N C -0.971 174.556 175.510 0.028 0.000 1.195 669 N CA -0.426 52.637 53.050 0.021 0.000 0.902 669 N CB 1.216 39.721 38.487 0.030 0.000 1.186 669 N HN 0.159 nan 8.380 nan 0.000 0.510 670 A N -0.142 122.698 122.820 0.032 0.000 2.332 670 A HA 0.165 4.485 4.320 -0.000 0.000 0.258 670 A C 0.813 178.405 177.584 0.013 0.000 1.087 670 A CA -0.369 51.681 52.037 0.022 0.000 0.802 670 A CB 0.519 19.535 19.000 0.027 0.000 1.042 670 A HN 0.223 nan 8.150 nan 0.000 0.489 671 D N -0.283 120.120 120.400 0.006 0.000 2.178 671 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 671 D C 0.703 176.999 176.300 -0.007 0.000 0.974 671 D CA 1.348 55.348 54.000 0.001 0.000 0.841 671 D CB 0.224 41.024 40.800 0.001 0.000 0.953 671 D HN 0.513 nan 8.370 nan 0.000 0.478 672 R N 0.068 120.563 120.500 -0.009 0.000 2.535 672 R HA 0.416 4.756 4.340 -0.000 0.000 0.274 672 R C -1.641 174.644 176.300 -0.025 0.000 1.090 672 R CA -0.474 55.612 56.100 -0.023 0.000 0.930 672 R CB 1.326 31.615 30.300 -0.018 0.000 1.223 672 R HN -0.157 nan 8.270 nan 0.000 0.441 673 I N 5.403 125.939 120.570 -0.057 0.000 2.354 673 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 673 I C -0.129 175.950 176.117 -0.064 0.000 0.989 673 I CA -0.756 60.511 61.300 -0.056 0.000 1.188 673 I CB 1.860 39.790 38.000 -0.116 0.000 1.342 673 I HN 0.453 nan 8.210 nan 0.000 0.457 674 I N 6.582 127.140 120.570 -0.020 0.000 2.354 674 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 674 I C -0.588 175.540 176.117 0.019 0.000 0.989 674 I CA -0.722 60.568 61.300 -0.017 0.000 1.188 674 I CB 1.822 39.806 38.000 -0.026 0.000 1.342 674 I HN 0.194 nan 8.210 nan 0.000 0.457 675 V N 7.415 127.342 119.914 0.023 0.000 2.370 675 V HA 0.445 4.565 4.120 -0.000 0.000 0.283 675 V C 0.097 176.218 176.094 0.045 0.000 1.023 675 V CA -0.466 61.876 62.300 0.069 0.000 0.857 675 V CB 1.331 33.217 31.823 0.106 0.000 0.985 675 V HN 0.650 nan 8.190 nan 0.000 0.443 676 M N 4.178 123.808 119.600 0.049 0.000 2.436 676 M HA 0.691 5.171 4.480 -0.000 0.000 0.331 676 M C -0.647 175.680 176.300 0.045 0.000 1.135 676 M CA -0.487 54.832 55.300 0.032 0.000 0.987 676 M CB 2.088 34.699 32.600 0.018 0.000 1.687 676 M HN 0.712 nan 8.290 nan 0.000 0.445 677 E N 1.984 122.205 120.200 0.034 0.000 2.311 677 E HA 0.288 4.638 4.350 -0.000 0.000 0.281 677 E C -1.225 175.391 176.600 0.027 0.000 0.905 677 E CA -0.500 55.922 56.400 0.035 0.000 0.778 677 E CB 1.162 30.883 29.700 0.035 0.000 1.240 677 E HN 0.539 nan 8.360 nan 0.000 0.410 678 K N 3.396 123.813 120.400 0.029 0.000 3.071 678 K HA -0.259 4.061 4.320 -0.000 0.000 0.262 678 K C 0.613 177.229 176.600 0.027 0.000 0.977 678 K CA 0.956 57.259 56.287 0.027 0.000 0.721 678 K CB -1.703 30.808 32.500 0.019 0.000 1.293 678 K HN 1.125 nan 8.250 nan 0.000 0.475 679 G N -0.364 108.454 108.800 0.030 0.000 2.143 679 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.249 679 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.249 679 G C -0.210 174.698 174.900 0.013 0.000 0.981 679 G CA 0.718 45.835 45.100 0.029 0.000 0.665 679 G HN 0.350 nan 8.290 nan 0.000 0.528 680 K N -0.407 119.998 120.400 0.008 0.000 2.375 680 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 680 K C 0.124 176.719 176.600 -0.008 0.000 0.942 680 K CA -1.118 55.168 56.287 -0.002 0.000 0.806 680 K CB 1.997 34.499 32.500 0.004 0.000 1.227 680 K HN 0.121 nan 8.250 nan 0.000 0.430 681 I N 2.980 123.537 120.570 -0.022 0.000 2.389 681 I HA -0.043 4.126 4.170 -0.000 0.000 0.295 681 I C 1.023 177.135 176.117 -0.008 0.000 1.117 681 I CA 0.038 61.324 61.300 -0.022 0.000 1.317 681 I CB 0.732 38.707 38.000 -0.042 0.000 1.431 681 I HN 0.461 nan 8.210 nan 0.000 0.521 682 V N 6.079 125.995 119.914 0.004 0.000 3.125 682 V HA 0.175 4.294 4.120 -0.000 0.000 0.249 682 V C 0.678 176.777 176.094 0.009 0.000 1.113 682 V CA 1.223 63.528 62.300 0.009 0.000 1.106 682 V CB 0.184 32.018 31.823 0.018 0.000 0.768 682 V HN 0.759 nan 8.190 nan 0.000 0.468 683 E N -0.198 120.008 120.200 0.009 0.000 2.390 683 E HA 0.547 4.897 4.350 -0.000 0.000 0.277 683 E C -1.306 175.277 176.600 -0.029 0.000 0.939 683 E CA -0.529 55.869 56.400 -0.004 0.000 0.769 683 E CB 2.163 31.875 29.700 0.019 0.000 1.251 683 E HN 0.159 nan 8.360 nan 0.000 0.450 684 Q N 1.210 120.978 119.800 -0.055 0.000 2.472 684 Q HA 0.635 4.975 4.340 -0.000 0.000 0.281 684 Q C -1.092 174.850 176.000 -0.098 0.000 0.997 684 Q CA -0.295 55.464 55.803 -0.073 0.000 0.828 684 Q CB 2.251 30.962 28.738 -0.046 0.000 1.443 684 Q HN 0.772 nan 8.270 nan 0.000 0.390 685 G N 2.140 110.870 108.800 -0.115 0.000 2.350 685 G HA2 0.060 4.020 3.960 -0.000 0.000 0.282 685 G HA3 0.060 4.020 3.960 -0.000 0.000 0.282 685 G C -1.574 173.247 174.900 -0.132 0.000 1.314 685 G CA -0.844 44.189 45.100 -0.111 0.000 0.915 685 G HN 0.490 nan 8.290 nan 0.000 0.499 686 K N -0.975 119.363 120.400 -0.103 0.000 2.107 686 K HA 0.365 4.685 4.320 -0.000 0.000 0.251 686 K C 1.303 177.830 176.600 -0.122 0.000 1.012 686 K CA -0.080 56.163 56.287 -0.075 0.000 0.920 686 K CB 0.959 33.443 32.500 -0.027 0.000 1.033 686 K HN 0.713 nan 8.250 nan 0.000 0.478 687 H N 1.643 120.626 119.070 -0.144 0.000 2.321 687 H HA -0.170 4.386 4.556 -0.000 0.000 0.295 687 H C 1.193 176.460 175.328 -0.102 0.000 1.102 687 H CA 2.162 58.133 56.048 -0.128 0.000 1.266 687 H CB 0.365 30.132 29.762 0.009 0.000 1.363 687 H HN 0.426 nan 8.280 nan 0.000 0.492 688 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