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 2fgj_1_D 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 0.000 176.322 176.300 0.036 0.000 2.045 467 D CA 0.000 54.022 54.000 0.036 0.000 0.868 467 D CB 0.000 40.820 40.800 0.034 0.000 0.688 468 I N 1.550 122.140 120.570 0.034 0.000 2.410 468 I HA 0.410 4.580 4.170 0.000 0.000 0.286 468 I C -0.746 175.397 176.117 0.044 0.000 1.009 468 I CA -0.286 61.030 61.300 0.026 0.000 1.111 468 I CB 2.024 40.053 38.000 0.048 0.000 1.262 468 I HN -0.247 nan 8.210 nan 0.000 0.443 469 T N 5.756 120.291 114.554 -0.030 0.000 2.809 469 T HA 0.537 4.888 4.350 0.000 0.000 0.284 469 T C -0.650 173.982 174.700 -0.114 0.000 0.992 469 T CA -0.408 61.692 62.100 -0.001 0.000 0.957 469 T CB 0.849 69.715 68.868 -0.003 0.000 0.942 469 T HN 0.086 nan 8.240 nan 0.000 0.439 470 F N 2.613 122.568 119.950 0.009 0.000 2.411 470 F HA 0.560 5.088 4.527 0.001 0.000 0.352 470 F C 0.931 176.738 175.800 0.012 0.000 1.123 470 F CA -0.831 57.175 58.000 0.010 0.000 1.044 470 F CB 1.326 40.331 39.000 0.008 0.000 1.135 470 F HN 0.187 nan 8.300 nan 0.000 0.461 471 R N 2.583 123.170 120.500 0.144 0.000 2.473 471 R HA 0.263 4.604 4.340 0.000 0.000 0.303 471 R C -0.565 175.787 176.300 0.087 0.000 1.002 471 R CA -0.915 55.243 56.100 0.097 0.000 0.884 471 R CB 1.164 31.494 30.300 0.051 0.000 1.173 471 R HN 0.618 nan 8.270 nan 0.000 0.464 472 N N 1.274 120.026 118.700 0.087 0.000 2.716 472 N HA -0.240 4.501 4.740 0.000 0.000 0.250 472 N C -0.645 174.916 175.510 0.086 0.000 1.033 472 N CA 0.850 53.943 53.050 0.072 0.000 0.727 472 N CB -0.877 37.640 38.487 0.050 0.000 0.950 472 N HN 0.609 nan 8.380 nan 0.000 0.541 473 I N 0.089 120.734 120.570 0.125 0.000 2.396 473 I HA 0.230 4.401 4.170 0.000 0.000 0.292 473 I C 0.426 176.628 176.117 0.142 0.000 0.999 473 I CA -0.459 60.929 61.300 0.147 0.000 1.310 473 I CB 0.618 38.750 38.000 0.220 0.000 1.404 473 I HN 0.012 nan 8.210 nan 0.000 0.496 474 R N 6.301 126.884 120.500 0.139 0.000 2.750 474 R HA 0.537 4.877 4.340 0.000 0.000 0.281 474 R C -1.809 174.618 176.300 0.212 0.000 0.972 474 R CA -0.769 55.413 56.100 0.137 0.000 0.912 474 R CB 2.527 32.876 30.300 0.081 0.000 1.187 474 R HN 0.506 nan 8.270 nan 0.000 0.464 475 F N 2.898 122.850 119.950 0.002 0.000 2.596 475 F HA 0.438 4.965 4.527 0.001 0.000 0.311 475 F C -1.195 174.569 175.800 -0.060 0.000 1.116 475 F CA -0.759 57.216 58.000 -0.041 0.000 0.957 475 F CB 1.361 40.317 39.000 -0.074 0.000 1.250 475 F HN 0.463 nan 8.300 nan 0.000 0.444 476 R N 4.167 124.062 120.500 -1.008 0.000 2.686 476 R HA 0.388 4.728 4.340 0.000 0.000 0.283 476 R C -0.808 174.663 176.300 -1.381 0.000 0.978 476 R CA -0.683 54.906 56.100 -0.853 0.000 0.897 476 R CB 1.126 31.211 30.300 -0.358 0.000 1.192 476 R HN 0.735 nan 8.270 nan 0.000 0.457 477 Y N 0.801 120.603 120.300 -0.830 0.000 2.333 477 Y HA -0.019 4.531 4.550 0.000 0.000 0.290 477 Y C 0.446 176.155 175.900 -0.317 0.000 1.144 477 Y CA 1.468 59.244 58.100 -0.540 0.000 1.228 477 Y CB 0.276 38.583 38.460 -0.255 0.000 0.985 477 Y HN 0.468 nan 8.280 nan 0.000 0.542 478 K N -1.817 118.503 120.400 -0.132 0.000 2.557 478 K HA 0.276 4.596 4.320 0.000 0.000 0.261 478 K C -2.422 174.126 176.600 -0.087 0.000 0.932 478 K CA -2.283 53.964 56.287 -0.067 0.000 0.829 478 K CB 1.567 34.064 32.500 -0.005 0.000 1.358 478 K HN -0.460 nan 8.250 nan 0.000 0.430 479 P HA -0.240 nan 4.420 nan 0.000 0.225 479 P C -0.222 177.051 177.300 -0.045 0.000 1.154 479 P CA 1.699 64.769 63.100 -0.051 0.000 0.885 479 P CB 0.275 31.961 31.700 -0.023 0.000 0.785 480 D N -1.929 118.450 120.400 -0.034 0.000 2.333 480 D HA -0.001 4.639 4.640 0.000 0.000 0.208 480 D C 0.795 177.077 176.300 -0.031 0.000 0.984 480 D CA 0.386 54.370 54.000 -0.026 0.000 0.873 480 D CB -0.384 40.406 40.800 -0.016 0.000 0.935 480 D HN 0.087 nan 8.370 nan 0.000 0.521 481 S N 0.928 116.603 115.700 -0.041 0.000 2.560 481 S HA 0.141 4.612 4.470 0.000 0.000 0.284 481 S C -2.313 172.261 174.600 -0.044 0.000 1.327 481 S CA -1.320 56.857 58.200 -0.038 0.000 1.055 481 S CB 0.660 63.838 63.200 -0.036 0.000 0.868 481 S HN -0.181 nan 8.310 nan 0.000 0.506 482 P HA 0.120 nan 4.420 nan 0.000 0.273 482 P C -0.878 176.408 177.300 -0.023 0.000 1.250 482 P CA -0.612 62.478 63.100 -0.018 0.000 0.793 482 P CB 0.225 31.924 31.700 -0.002 0.000 1.011 483 V N 2.221 122.126 119.914 -0.015 0.000 2.450 483 V HA -0.035 4.085 4.120 0.000 0.000 0.281 483 V C 1.593 177.703 176.094 0.027 0.000 1.019 483 V CA 0.963 63.258 62.300 -0.007 0.000 1.062 483 V CB -0.760 31.066 31.823 0.005 0.000 0.979 483 V HN 0.459 nan 8.190 nan 0.000 0.477 484 I N 4.466 125.065 120.570 0.048 0.000 2.729 484 I HA 0.150 4.320 4.170 0.000 0.000 0.256 484 I C 0.580 176.770 176.117 0.120 0.000 1.115 484 I CA 0.651 62.018 61.300 0.112 0.000 1.446 484 I CB 0.296 38.420 38.000 0.207 0.000 1.176 484 I HN 0.368 nan 8.210 nan 0.000 0.446 485 L N 1.459 122.768 121.223 0.144 0.000 2.296 485 L HA 0.388 4.729 4.340 0.000 0.000 0.286 485 L C -1.301 175.626 176.870 0.095 0.000 1.023 485 L CA -0.435 54.479 54.840 0.123 0.000 0.812 485 L CB 1.470 43.626 42.059 0.161 0.000 1.223 485 L HN 0.036 nan 8.230 nan 0.000 0.421 486 D N 3.033 123.472 120.400 0.064 0.000 2.649 486 D HA 0.212 4.853 4.640 0.000 0.000 0.249 486 D C 0.301 176.628 176.300 0.045 0.000 1.112 486 D CA -0.212 53.819 54.000 0.052 0.000 0.850 486 D CB 1.093 41.916 40.800 0.038 0.000 1.399 486 D HN 0.395 nan 8.370 nan 0.000 0.503 487 N N 3.051 121.781 118.700 0.051 0.000 2.708 487 N HA -0.154 4.586 4.740 0.000 0.000 0.249 487 N C -0.690 174.846 175.510 0.045 0.000 1.097 487 N CA 0.289 53.366 53.050 0.046 0.000 0.710 487 N CB -0.682 37.824 38.487 0.032 0.000 1.032 487 N HN 0.455 nan 8.380 nan 0.000 0.551 488 I N 1.268 121.872 120.570 0.056 0.000 2.494 488 I HA 0.032 4.203 4.170 0.000 0.000 0.289 488 I C 0.411 176.579 176.117 0.084 0.000 1.106 488 I CA 0.372 61.691 61.300 0.032 0.000 1.369 488 I CB -0.082 37.907 38.000 -0.017 0.000 1.410 488 I HN 0.062 nan 8.210 nan 0.000 0.523 489 N N 7.393 126.125 118.700 0.053 0.000 2.479 489 N HA 0.536 5.277 4.740 0.000 0.000 0.261 489 N C -1.023 174.527 175.510 0.067 0.000 0.979 489 N CA -0.447 52.650 53.050 0.079 0.000 0.930 489 N CB 2.610 41.128 38.487 0.052 0.000 1.172 489 N HN 0.387 nan 8.380 nan 0.000 0.499 490 L N 0.926 122.230 121.223 0.136 0.000 2.505 490 L HA 0.547 4.887 4.340 0.000 0.000 0.259 490 L C -1.182 175.795 176.870 0.179 0.000 0.952 490 L CA -0.276 54.637 54.840 0.122 0.000 0.840 490 L CB 2.299 44.383 42.059 0.041 0.000 1.358 490 L HN 0.348 nan 8.230 nan 0.000 0.409 491 S N 4.709 120.477 115.700 0.113 0.000 2.677 491 S HA 0.755 5.226 4.470 0.000 0.000 0.283 491 S C -1.216 173.427 174.600 0.072 0.000 1.159 491 S CA -0.401 57.857 58.200 0.096 0.000 1.001 491 S CB 0.657 63.893 63.200 0.060 0.000 1.032 491 S HN 0.501 nan 8.310 nan 0.000 0.487 492 I N 5.955 126.572 120.570 0.078 0.000 2.390 492 I HA 0.341 4.512 4.170 0.000 0.000 0.283 492 I C 0.104 176.240 176.117 0.032 0.000 1.016 492 I CA -0.752 60.578 61.300 0.051 0.000 1.151 492 I CB 1.447 39.484 38.000 0.061 0.000 1.293 492 I HN 0.524 nan 8.210 nan 0.000 0.458 493 K N 4.663 125.074 120.400 0.020 0.000 2.237 493 K HA 0.352 4.672 4.320 0.000 0.000 0.270 493 K C -0.179 176.421 176.600 -0.000 0.000 1.015 493 K CA -0.823 55.471 56.287 0.011 0.000 0.949 493 K CB 1.005 33.510 32.500 0.009 0.000 0.976 493 K HN 0.331 nan 8.250 nan 0.000 0.472 494 Q N 0.464 120.262 119.800 -0.003 0.000 2.310 494 Q HA 0.025 4.365 4.340 0.000 0.000 0.315 494 Q C 0.922 176.906 176.000 -0.027 0.000 1.081 494 Q CA 2.476 58.270 55.803 -0.015 0.000 0.981 494 Q CB 0.075 28.806 28.738 -0.011 0.000 1.184 494 Q HN 0.948 nan 8.270 nan 0.000 0.389 495 G N 2.416 111.191 108.800 -0.041 0.000 2.179 495 G HA2 -0.332 3.629 3.960 0.000 0.000 0.260 495 G HA3 -0.332 3.629 3.960 0.000 0.000 0.260 495 G C 0.004 174.870 174.900 -0.058 0.000 0.977 495 G CA 0.289 45.354 45.100 -0.058 0.000 0.641 495 G HN 0.616 nan 8.290 nan 0.000 0.533 496 E N -0.304 119.872 120.200 -0.039 0.000 2.283 496 E HA 0.564 4.914 4.350 0.000 0.000 0.271 496 E C 0.001 176.583 176.600 -0.030 0.000 1.031 496 E CA -0.627 55.757 56.400 -0.027 0.000 0.868 496 E CB 1.336 31.029 29.700 -0.012 0.000 1.094 496 E HN 0.166 nan 8.360 nan 0.000 0.401 497 V N 5.497 125.402 119.914 -0.016 0.000 2.328 497 V HA 0.290 4.410 4.120 0.000 0.000 0.278 497 V C -0.394 175.701 176.094 0.003 0.000 1.021 497 V CA -0.712 61.581 62.300 -0.011 0.000 0.838 497 V CB 0.819 32.647 31.823 0.008 0.000 0.999 497 V HN 0.551 nan 8.190 nan 0.000 0.447 498 I N 4.169 124.738 120.570 -0.000 0.000 2.378 498 I HA 0.586 4.757 4.170 0.000 0.000 0.291 498 I C 0.736 176.868 176.117 0.024 0.000 0.992 498 I CA -0.090 61.216 61.300 0.010 0.000 1.154 498 I CB 1.615 39.619 38.000 0.006 0.000 1.315 498 I HN 0.656 nan 8.210 nan 0.000 0.448 499 G N 6.735 115.559 108.800 0.039 0.000 2.379 499 G HA2 0.739 4.699 3.960 0.000 0.000 0.327 499 G HA3 0.739 4.699 3.960 0.000 0.000 0.327 499 G C -0.695 174.243 174.900 0.064 0.000 1.145 499 G CA -0.422 44.718 45.100 0.067 0.000 0.905 499 G HN 0.497 nan 8.290 nan 0.000 0.466 500 I N 2.468 123.081 120.570 0.072 0.000 2.382 500 I HA 0.365 4.535 4.170 0.000 0.000 0.285 500 I C 0.037 176.208 176.117 0.091 0.000 1.007 500 I CA -1.013 60.326 61.300 0.065 0.000 1.142 500 I CB 1.696 39.718 38.000 0.037 0.000 1.289 500 I HN 0.355 nan 8.210 nan 0.000 0.453 501 V N 2.619 122.600 119.914 0.113 0.000 2.919 501 V HA 1.129 5.249 4.120 0.000 0.000 0.316 501 V C 0.055 176.214 176.094 0.108 0.000 1.077 501 V CA -0.394 61.980 62.300 0.123 0.000 0.977 501 V CB 1.575 33.505 31.823 0.177 0.000 1.039 501 V HN 0.966 nan 8.190 nan 0.000 0.441 502 G N 1.755 110.609 108.800 0.090 0.000 2.339 502 G HA2 0.318 4.278 3.960 0.000 0.000 0.302 502 G HA3 0.318 4.278 3.960 0.000 0.000 0.302 502 G C -1.084 173.857 174.900 0.069 0.000 1.425 502 G CA -1.127 44.022 45.100 0.082 0.000 0.899 502 G HN 0.937 nan 8.290 nan 0.000 0.619 503 R N -0.290 120.251 120.500 0.070 0.000 2.863 503 R HA 0.433 4.773 4.340 0.000 0.000 0.273 503 R C 1.065 177.396 176.300 0.052 0.000 1.057 503 R CA 0.379 56.516 56.100 0.061 0.000 1.191 503 R CB 0.402 30.742 30.300 0.067 0.000 1.104 503 R HN 0.561 nan 8.270 nan 0.000 0.519 504 S N 0.290 116.017 115.700 0.045 0.000 2.498 504 S HA 0.235 4.705 4.470 0.000 0.000 0.281 504 S C 0.957 175.581 174.600 0.040 0.000 1.265 504 S CA 0.686 58.910 58.200 0.040 0.000 1.071 504 S CB 0.060 63.279 63.200 0.031 0.000 0.894 504 S HN 0.811 nan 8.310 nan 0.000 0.491 505 G N 3.287 112.114 108.800 0.045 0.000 2.132 505 G HA2 -0.276 3.684 3.960 0.000 0.000 0.234 505 G HA3 -0.276 3.684 3.960 0.000 0.000 0.234 505 G C 0.756 175.689 174.900 0.055 0.000 0.989 505 G CA 0.611 45.739 45.100 0.047 0.000 0.676 505 G HN 1.472 nan 8.290 nan 0.000 0.522 506 S N -0.965 114.770 115.700 0.058 0.000 2.501 506 S HA 0.439 4.909 4.470 0.000 0.000 0.220 506 S C 2.004 176.642 174.600 0.063 0.000 0.997 506 S CA 1.309 59.544 58.200 0.058 0.000 0.919 506 S CB 0.486 63.720 63.200 0.056 0.000 0.778 506 S HN 2.307 nan 8.310 nan 0.000 0.523 507 G N 1.349 110.194 108.800 0.075 0.000 2.148 507 G HA2 -0.193 3.767 3.960 0.000 0.000 0.157 507 G HA3 -0.193 3.767 3.960 0.000 0.000 0.157 507 G C 0.633 175.577 174.900 0.072 0.000 1.012 507 G CA 0.118 45.274 45.100 0.092 0.000 0.677 507 G HN 0.464 nan 8.290 nan 0.000 0.506 508 K N 0.716 121.154 120.400 0.064 0.000 2.026 508 K HA -0.041 4.279 4.320 0.000 0.000 0.208 508 K C 2.595 179.234 176.600 0.066 0.000 1.048 508 K CA 1.756 58.073 56.287 0.050 0.000 0.929 508 K CB -0.278 32.257 32.500 0.058 0.000 0.713 508 K HN 0.300 nan 8.250 nan 0.000 0.439 509 S N 0.763 116.521 115.700 0.096 0.000 2.356 509 S HA -0.128 4.342 4.470 0.000 0.000 0.223 509 S C 2.114 176.804 174.600 0.150 0.000 1.032 509 S CA 1.750 60.025 58.200 0.126 0.000 1.005 509 S CB -0.466 62.818 63.200 0.140 0.000 0.867 509 S HN 0.329 nan 8.310 nan 0.000 0.449 510 T N 2.736 117.391 114.554 0.169 0.000 2.759 510 T HA -0.076 4.275 4.350 0.000 0.000 0.269 510 T C 1.724 176.460 174.700 0.060 0.000 1.042 510 T CA 1.022 63.222 62.100 0.167 0.000 1.140 510 T CB -0.473 68.529 68.868 0.224 0.000 0.864 510 T HN 0.121 nan 8.240 nan 0.000 0.455 511 L N 1.688 122.931 121.223 0.035 0.000 2.042 511 L HA -0.129 4.211 4.340 0.000 0.000 0.210 511 L C 2.752 179.670 176.870 0.079 0.000 1.076 511 L CA 2.250 57.073 54.840 -0.029 0.000 0.749 511 L CB -1.184 40.786 42.059 -0.148 0.000 0.893 511 L HN 0.468 nan 8.230 nan 0.000 0.432 512 T N -4.523 110.080 114.554 0.082 0.000 3.023 512 T HA -0.134 4.216 4.350 0.000 0.000 0.266 512 T C 1.866 176.613 174.700 0.078 0.000 1.093 512 T CA 0.897 63.054 62.100 0.096 0.000 1.129 512 T CB -0.339 68.577 68.868 0.081 0.000 0.899 512 T HN 0.305 nan 8.240 nan 0.000 0.491 513 K N 0.803 121.275 120.400 0.120 0.000 2.211 513 K HA 0.187 4.507 4.320 0.000 0.000 0.203 513 K C 2.001 178.620 176.600 0.031 0.000 1.050 513 K CA 0.796 57.184 56.287 0.168 0.000 0.945 513 K CB -0.281 32.444 32.500 0.376 0.000 0.732 513 K HN 0.391 nan 8.250 nan 0.000 0.451 514 L N 0.390 121.616 121.223 0.005 0.000 2.313 514 L HA -0.036 4.304 4.340 0.000 0.000 0.214 514 L C 2.029 178.865 176.870 -0.057 0.000 1.119 514 L CA 0.555 55.371 54.840 -0.040 0.000 0.809 514 L CB -0.283 41.795 42.059 0.032 0.000 0.933 514 L HN 0.126 nan 8.230 nan 0.000 0.449 515 I N -0.256 120.312 120.570 -0.004 0.000 2.286 515 I HA -0.242 3.929 4.170 0.000 0.000 0.245 515 I C 2.198 178.218 176.117 -0.162 0.000 1.104 515 I CA 1.196 62.456 61.300 -0.067 0.000 1.397 515 I CB -0.201 37.812 38.000 0.023 0.000 1.072 515 I HN 0.288 nan 8.210 nan 0.000 0.417 516 Q N 0.737 120.382 119.800 -0.258 0.000 2.515 516 Q HA -0.014 4.327 4.340 0.000 0.000 0.212 516 Q C 0.148 175.884 176.000 -0.441 0.000 0.970 516 Q CA -0.014 55.514 55.803 -0.458 0.000 0.941 516 Q CB 0.032 28.246 28.738 -0.874 0.000 0.998 516 Q HN 0.176 nan 8.270 nan 0.000 0.518 517 R N 0.169 120.512 120.500 -0.262 0.000 3.022 517 R HA -0.206 4.134 4.340 0.000 0.000 0.248 517 R C -0.607 175.611 176.300 -0.135 0.000 0.874 517 R CA 0.251 56.262 56.100 -0.147 0.000 0.626 517 R CB -1.443 28.811 30.300 -0.077 0.000 1.255 517 R HN 0.274 nan 8.270 nan 0.000 0.496 518 F N 0.193 120.053 119.950 -0.149 0.000 2.270 518 F HA 0.092 4.620 4.527 0.000 0.000 0.295 518 F C 0.935 176.413 175.800 -0.537 0.000 1.087 518 F CA 0.829 58.613 58.000 -0.360 0.000 1.365 518 F CB -0.053 38.693 39.000 -0.423 0.000 1.056 518 F HN 0.222 nan 8.300 nan 0.000 0.506 519 Y N -1.083 119.288 120.300 0.118 0.000 2.570 519 Y HA 0.484 5.034 4.550 0.001 0.000 0.345 519 Y C -0.010 175.909 175.900 0.033 0.000 1.014 519 Y CA -1.751 56.398 58.100 0.081 0.000 1.063 519 Y CB 1.175 39.670 38.460 0.058 0.000 1.272 519 Y HN -0.417 nan 8.280 nan 0.000 0.477 520 I N 4.615 125.376 120.570 0.319 0.000 2.365 520 I HA 0.253 4.424 4.170 0.000 0.000 0.291 520 I C -2.206 174.112 176.117 0.335 0.000 1.004 520 I CA -2.215 59.220 61.300 0.226 0.000 1.311 520 I CB 1.021 39.124 38.000 0.171 0.000 1.401 520 I HN 0.400 nan 8.210 nan 0.000 0.491 521 P HA 0.281 nan 4.420 nan 0.000 0.278 521 P C 0.011 177.424 177.300 0.187 0.000 1.258 521 P CA -0.410 62.876 63.100 0.311 0.000 0.811 521 P CB 1.450 33.262 31.700 0.186 0.000 1.063 522 E N 1.272 121.564 120.200 0.152 0.000 2.025 522 E HA 0.019 4.369 4.350 0.000 0.000 0.198 522 E C 0.005 176.647 176.600 0.070 0.000 0.955 522 E CA -0.041 56.409 56.400 0.083 0.000 0.862 522 E CB -0.676 29.051 29.700 0.045 0.000 0.837 522 E HN 0.305 nan 8.360 nan 0.000 0.488 523 N N 1.444 120.182 118.700 0.065 0.000 2.520 523 N HA 0.355 5.096 4.740 0.000 0.000 0.273 523 N C 0.363 175.914 175.510 0.068 0.000 1.155 523 N CA 1.161 54.244 53.050 0.055 0.000 0.967 523 N CB 1.230 39.745 38.487 0.047 0.000 1.092 523 N HN 0.643 nan 8.380 nan 0.000 0.457 524 G N 0.926 109.758 108.800 0.053 0.000 2.655 524 G HA2 -0.098 3.862 3.960 0.000 0.000 0.680 524 G HA3 -0.098 3.862 3.960 0.000 0.000 0.680 524 G C -1.425 173.495 174.900 0.034 0.000 1.302 524 G CA -0.761 44.370 45.100 0.053 0.000 0.872 524 G HN 0.546 nan 8.290 nan 0.000 0.540 525 Q N -1.889 117.918 119.800 0.011 0.000 2.456 525 Q HA 0.700 5.040 4.340 0.000 0.000 0.283 525 Q C -0.552 175.371 176.000 -0.128 0.000 1.084 525 Q CA -0.823 54.957 55.803 -0.038 0.000 0.801 525 Q CB 2.834 31.550 28.738 -0.037 0.000 1.434 525 Q HN 0.841 nan 8.270 nan 0.000 0.419 526 V N 2.271 122.064 119.914 -0.202 0.000 2.417 526 V HA 0.522 4.642 4.120 0.000 0.000 0.291 526 V C -0.957 175.009 176.094 -0.213 0.000 1.024 526 V CA -0.627 61.440 62.300 -0.389 0.000 0.861 526 V CB 1.013 32.533 31.823 -0.506 0.000 0.985 526 V HN 0.533 nan 8.190 nan 0.000 0.436 527 L N 5.814 126.924 121.223 -0.189 0.000 2.342 527 L HA 0.646 4.986 4.340 0.000 0.000 0.271 527 L C -0.452 176.404 176.870 -0.022 0.000 1.008 527 L CA -0.144 54.657 54.840 -0.065 0.000 0.818 527 L CB 1.939 43.973 42.059 -0.041 0.000 1.296 527 L HN 0.461 nan 8.230 nan 0.000 0.427 528 I N 1.982 122.607 120.570 0.091 0.000 2.468 528 I HA 0.237 4.407 4.170 0.000 0.000 0.284 528 I C -0.446 175.822 176.117 0.252 0.000 1.038 528 I CA -0.362 61.028 61.300 0.149 0.000 1.083 528 I CB 1.551 39.661 38.000 0.184 0.000 1.223 528 I HN 0.667 nan 8.210 nan 0.000 0.443 529 D N 5.213 125.719 120.400 0.177 0.000 2.751 529 D HA -0.203 4.438 4.640 0.000 0.000 0.233 529 D C 1.061 177.499 176.300 0.231 0.000 1.149 529 D CA 1.786 55.907 54.000 0.201 0.000 0.682 529 D CB -0.653 40.287 40.800 0.233 0.000 1.068 529 D HN 1.119 nan 8.370 nan 0.000 0.429 530 G N -0.926 107.943 108.800 0.114 0.000 2.176 530 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 530 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 530 G C 0.009 174.831 174.900 -0.129 0.000 0.979 530 G CA 0.295 45.381 45.100 -0.022 0.000 0.641 530 G HN 0.661 nan 8.290 nan 0.000 0.530 531 H N 0.924 119.978 119.070 -0.028 0.000 2.556 531 H HA 0.492 5.048 4.556 0.001 0.000 0.310 531 H C -0.148 175.148 175.328 -0.053 0.000 1.057 531 H CA -0.580 55.424 56.048 -0.074 0.000 1.264 531 H CB 1.277 30.942 29.762 -0.163 0.000 1.404 531 H HN 0.161 nan 8.280 nan 0.000 0.462 532 D N 3.109 123.513 120.400 0.006 0.000 2.425 532 D HA -0.046 4.594 4.640 0.000 0.000 0.247 532 D C 1.009 177.316 176.300 0.011 0.000 1.147 532 D CA 0.183 54.178 54.000 -0.009 0.000 0.879 532 D CB 1.030 41.812 40.800 -0.031 0.000 1.179 532 D HN 0.580 nan 8.370 nan 0.000 0.456 533 L N 3.199 124.426 121.223 0.006 0.000 2.376 533 L HA -0.065 4.275 4.340 0.000 0.000 0.219 533 L C 2.327 179.205 176.870 0.014 0.000 1.133 533 L CA 0.507 55.361 54.840 0.024 0.000 0.816 533 L CB -0.294 41.764 42.059 -0.002 0.000 0.933 533 L HN 0.433 nan 8.230 nan 0.000 0.449 534 A N 1.150 123.972 122.820 0.003 0.000 1.933 534 A HA -0.126 4.194 4.320 0.000 0.000 0.218 534 A C 1.837 179.423 177.584 0.003 0.000 1.175 534 A CA 1.546 53.588 52.037 0.007 0.000 0.628 534 A CB -0.341 18.662 19.000 0.005 0.000 0.814 534 A HN 0.471 nan 8.150 nan 0.000 0.444 535 L N -3.427 117.791 121.223 -0.008 0.000 2.857 535 L HA 0.679 5.019 4.340 0.000 0.000 0.249 535 L C 0.637 177.484 176.870 -0.038 0.000 1.172 535 L CA 0.078 54.906 54.840 -0.021 0.000 0.980 535 L CB -0.406 41.635 42.059 -0.029 0.000 1.299 535 L HN 0.130 nan 8.230 nan 0.000 0.535 536 A N -0.062 122.742 122.820 -0.027 0.000 2.304 536 A HA 0.463 4.784 4.320 0.000 0.000 0.301 536 A C -0.600 176.980 177.584 -0.007 0.000 1.132 536 A CA -0.395 51.602 52.037 -0.068 0.000 0.819 536 A CB 0.269 19.259 19.000 -0.017 0.000 1.094 536 A HN 0.328 nan 8.150 nan 0.000 0.492 537 D N 1.729 122.105 120.400 -0.040 0.000 2.458 537 D HA 0.234 4.874 4.640 0.000 0.000 0.243 537 D C -1.573 174.820 176.300 0.156 0.000 1.146 537 D CA -0.767 53.263 54.000 0.049 0.000 0.877 537 D CB 0.874 41.694 40.800 0.033 0.000 1.176 537 D HN 0.188 nan 8.370 nan 0.000 0.461 538 P HA -0.044 nan 4.420 nan 0.000 0.229 538 P C 0.592 177.942 177.300 0.083 0.000 1.160 538 P CA 0.455 63.606 63.100 0.086 0.000 0.777 538 P CB 0.287 32.020 31.700 0.055 0.000 0.814 539 N N -1.602 117.161 118.700 0.105 0.000 2.436 539 N HA -0.064 4.676 4.740 0.000 0.000 0.178 539 N C 1.437 177.004 175.510 0.096 0.000 1.026 539 N CA 0.407 53.504 53.050 0.079 0.000 0.880 539 N CB -0.670 37.859 38.487 0.069 0.000 1.061 539 N HN 0.048 nan 8.380 nan 0.000 0.434 540 W N 1.652 122.924 121.300 -0.046 0.000 2.321 540 W HA -0.180 4.480 4.660 -0.000 0.000 0.306 540 W C 1.946 178.422 176.519 -0.072 0.000 1.217 540 W CA 1.340 58.648 57.345 -0.061 0.000 1.257 540 W CB -0.483 28.931 29.460 -0.076 0.000 1.145 540 W HN 0.140 nan 8.180 nan 0.000 0.509 541 L N 1.418 122.655 121.223 0.024 0.000 2.093 541 L HA -0.013 4.328 4.340 0.000 0.000 0.208 541 L C 2.502 179.204 176.870 -0.279 0.000 1.085 541 L CA 1.958 56.653 54.840 -0.241 0.000 0.755 541 L CB -0.800 41.291 42.059 0.055 0.000 0.904 541 L HN -0.084 nan 8.230 nan 0.000 0.435 542 R N -0.747 119.661 120.500 -0.154 0.000 2.152 542 R HA -0.095 4.245 4.340 0.000 0.000 0.232 542 R C 2.248 178.452 176.300 -0.160 0.000 1.117 542 R CA 1.485 57.504 56.100 -0.135 0.000 0.981 542 R CB -0.152 30.114 30.300 -0.056 0.000 0.870 542 R HN 0.342 nan 8.270 nan 0.000 0.451 543 R N -0.767 119.612 120.500 -0.203 0.000 2.210 543 R HA -0.015 4.325 4.340 0.000 0.000 0.203 543 R C 2.003 178.128 176.300 -0.291 0.000 1.010 543 R CA 0.599 56.576 56.100 -0.204 0.000 1.008 543 R CB 0.092 30.288 30.300 -0.173 0.000 0.923 543 R HN 0.037 nan 8.270 nan 0.000 0.469 544 Q N -0.164 119.360 119.800 -0.461 0.000 2.123 544 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 544 Q C -0.334 175.468 176.000 -0.330 0.000 0.966 544 Q CA 0.851 56.340 55.803 -0.523 0.000 0.845 544 Q CB 0.719 28.904 28.738 -0.921 0.000 0.907 544 Q HN 0.009 nan 8.270 nan 0.000 0.439 545 V N 0.115 119.861 119.914 -0.281 0.000 2.495 545 V HA 0.746 4.866 4.120 0.000 0.000 0.298 545 V C -0.012 175.995 176.094 -0.145 0.000 1.031 545 V CA -0.465 61.715 62.300 -0.200 0.000 0.871 545 V CB 1.440 33.139 31.823 -0.207 0.000 0.988 545 V HN 0.173 nan 8.190 nan 0.000 0.432 546 G N 3.050 111.789 108.800 -0.101 0.000 2.643 546 G HA2 0.682 4.642 3.960 0.000 0.000 0.305 546 G HA3 0.682 4.642 3.960 0.000 0.000 0.305 546 G C -0.901 173.995 174.900 -0.008 0.000 1.387 546 G CA -0.549 44.522 45.100 -0.048 0.000 0.982 546 G HN 0.894 nan 8.290 nan 0.000 0.501 547 V N -0.080 119.855 119.914 0.036 0.000 2.769 547 V HA 0.861 4.981 4.120 0.000 0.000 0.312 547 V C -0.473 175.707 176.094 0.143 0.000 1.058 547 V CA -1.113 61.242 62.300 0.091 0.000 0.952 547 V CB 1.844 33.725 31.823 0.098 0.000 1.019 547 V HN 0.500 nan 8.190 nan 0.000 0.445 548 V N 4.807 124.850 119.914 0.216 0.000 2.409 548 V HA 0.460 4.580 4.120 0.000 0.000 0.290 548 V C -0.004 176.171 176.094 0.135 0.000 1.017 548 V CA -0.271 62.140 62.300 0.186 0.000 0.841 548 V CB 1.105 33.069 31.823 0.234 0.000 1.003 548 V HN 0.832 nan 8.190 nan 0.000 0.426 549 L N 2.611 123.888 121.223 0.090 0.000 2.448 549 L HA 0.385 4.725 4.340 0.000 0.000 0.258 549 L C 1.721 178.609 176.870 0.031 0.000 1.104 549 L CA -0.296 54.587 54.840 0.072 0.000 0.800 549 L CB 0.736 42.840 42.059 0.075 0.000 1.241 549 L HN 0.603 nan 8.230 nan 0.000 0.472 550 Q N -0.279 119.537 119.800 0.027 0.000 2.135 550 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 550 Q C -0.241 175.757 176.000 -0.004 0.000 0.981 550 Q CA 1.418 57.224 55.803 0.005 0.000 0.856 550 Q CB 0.272 29.018 28.738 0.014 0.000 0.902 550 Q HN 0.451 nan 8.270 nan 0.000 0.425 551 D N -0.392 120.012 120.400 0.007 0.000 2.375 551 D HA 0.310 4.951 4.640 0.000 0.000 0.247 551 D C -1.578 174.727 176.300 0.009 0.000 1.061 551 D CA -0.417 53.584 54.000 0.002 0.000 0.834 551 D CB 1.079 41.881 40.800 0.004 0.000 1.247 551 D HN 0.020 nan 8.370 nan 0.000 0.489 552 N N 1.255 119.957 118.700 0.004 0.000 2.410 552 N HA 0.307 5.047 4.740 0.000 0.000 0.287 552 N C -1.178 174.338 175.510 0.010 0.000 1.044 552 N CA -0.662 52.395 53.050 0.012 0.000 0.881 552 N CB 2.565 41.061 38.487 0.015 0.000 1.405 552 N HN 0.097 nan 8.380 nan 0.000 0.490 553 V N 4.265 124.187 119.914 0.014 0.000 2.488 553 V HA 0.391 4.511 4.120 0.000 0.000 0.277 553 V C -0.455 175.650 176.094 0.018 0.000 1.046 553 V CA -0.323 61.984 62.300 0.012 0.000 0.986 553 V CB 0.157 31.988 31.823 0.012 0.000 0.989 553 V HN 0.533 nan 8.190 nan 0.000 0.475 554 L N 7.115 128.348 121.223 0.016 0.000 2.334 554 L HA 0.445 4.786 4.340 0.000 0.000 0.277 554 L C 0.085 176.968 176.870 0.021 0.000 1.075 554 L CA -0.508 54.346 54.840 0.023 0.000 0.804 554 L CB 1.498 43.573 42.059 0.025 0.000 1.174 554 L HN 0.529 nan 8.230 nan 0.000 0.438 555 L N 2.258 123.496 121.223 0.025 0.000 2.436 555 L HA 0.113 4.453 4.340 0.000 0.000 0.265 555 L C 0.765 177.648 176.870 0.022 0.000 1.168 555 L CA -0.295 54.559 54.840 0.022 0.000 0.815 555 L CB 0.367 42.441 42.059 0.025 0.000 1.109 555 L HN 0.554 nan 8.230 nan 0.000 0.462 556 N N 2.614 121.325 118.700 0.018 0.000 3.103 556 N HA 0.059 4.799 4.740 0.000 0.000 0.305 556 N C -0.603 174.919 175.510 0.020 0.000 1.232 556 N CA 0.022 53.082 53.050 0.017 0.000 1.190 556 N CB -0.267 38.228 38.487 0.013 0.000 1.461 556 N HN 0.522 nan 8.380 nan 0.000 0.538 557 R N -1.517 118.998 120.500 0.025 0.000 2.929 557 R HA 0.505 4.845 4.340 0.000 0.000 0.259 557 R C -0.401 175.921 176.300 0.035 0.000 1.141 557 R CA -0.953 55.164 56.100 0.028 0.000 0.991 557 R CB -0.179 30.139 30.300 0.029 0.000 1.287 557 R HN 0.155 nan 8.270 nan 0.000 0.450 558 S N -0.351 115.375 115.700 0.042 0.000 2.584 558 S HA 0.168 4.638 4.470 0.000 0.000 0.270 558 S C 1.401 176.042 174.600 0.068 0.000 1.346 558 S CA -0.698 57.535 58.200 0.055 0.000 1.018 558 S CB 0.307 63.545 63.200 0.064 0.000 0.899 558 S HN 0.560 nan 8.310 nan 0.000 0.542 559 I N 1.044 121.660 120.570 0.076 0.000 2.226 559 I HA -0.154 4.017 4.170 0.000 0.000 0.245 559 I C 2.379 178.589 176.117 0.154 0.000 1.100 559 I CA 1.421 62.772 61.300 0.085 0.000 1.374 559 I CB -0.382 37.627 38.000 0.015 0.000 1.057 559 I HN 0.738 nan 8.210 nan 0.000 0.413 560 I N 0.948 121.653 120.570 0.225 0.000 2.163 560 I HA -0.346 3.825 4.170 0.000 0.000 0.243 560 I C 2.008 178.188 176.117 0.105 0.000 1.085 560 I CA 1.886 63.312 61.300 0.209 0.000 1.347 560 I CB -0.197 37.891 38.000 0.147 0.000 1.044 560 I HN 0.201 nan 8.210 nan 0.000 0.408 561 D N 0.796 121.245 120.400 0.081 0.000 2.123 561 D HA -0.196 4.444 4.640 0.000 0.000 0.196 561 D C 1.915 178.248 176.300 0.055 0.000 0.992 561 D CA 1.540 55.573 54.000 0.054 0.000 0.833 561 D CB -0.496 40.330 40.800 0.045 0.000 0.954 561 D HN 0.465 nan 8.370 nan 0.000 0.455 562 N N -0.067 118.671 118.700 0.063 0.000 2.069 562 N HA -0.098 4.642 4.740 0.000 0.000 0.191 562 N C 1.917 177.465 175.510 0.064 0.000 1.031 562 N CA 0.867 53.952 53.050 0.060 0.000 0.852 562 N CB -0.071 38.453 38.487 0.062 0.000 1.018 562 N HN 0.169 nan 8.380 nan 0.000 0.423 563 I N -0.552 120.067 120.570 0.082 0.000 2.315 563 I HA -0.153 4.017 4.170 0.000 0.000 0.248 563 I C 1.062 177.215 176.117 0.060 0.000 1.117 563 I CA 0.906 62.255 61.300 0.081 0.000 1.404 563 I CB -0.055 38.013 38.000 0.114 0.000 1.071 563 I HN 0.021 nan 8.210 nan 0.000 0.419 564 S N 0.760 116.491 115.700 0.051 0.000 2.618 564 S HA 0.137 4.608 4.470 0.000 0.000 0.242 564 S C 1.356 175.973 174.600 0.028 0.000 0.972 564 S CA -0.276 57.944 58.200 0.034 0.000 1.004 564 S CB -0.011 63.202 63.200 0.022 0.000 0.778 564 S HN 0.228 nan 8.310 nan 0.000 0.459 565 L N 2.130 123.373 121.223 0.032 0.000 2.083 565 L HA -0.023 4.317 4.340 0.000 0.000 0.209 565 L C 2.173 179.055 176.870 0.020 0.000 1.083 565 L CA 1.977 56.833 54.840 0.027 0.000 0.752 565 L CB -0.624 41.453 42.059 0.030 0.000 0.899 565 L HN 0.354 nan 8.230 nan 0.000 0.433 566 A N -1.313 121.518 122.820 0.019 0.000 2.067 566 A HA -0.007 4.314 4.320 0.000 0.000 0.217 566 A C 1.257 178.846 177.584 0.008 0.000 1.156 566 A CA 0.890 52.934 52.037 0.012 0.000 0.683 566 A CB -0.349 18.657 19.000 0.010 0.000 0.808 566 A HN 0.512 nan 8.150 nan 0.000 0.455 567 N N -0.635 118.071 118.700 0.011 0.000 2.752 567 N HA 0.186 4.926 4.740 0.000 0.000 0.260 567 N C -2.455 173.059 175.510 0.006 0.000 1.562 567 N CA -1.363 51.691 53.050 0.006 0.000 0.788 567 N CB 1.197 39.687 38.487 0.005 0.000 1.192 567 N HN 0.025 nan 8.380 nan 0.000 0.503 568 P HA -0.018 nan 4.420 nan 0.000 0.218 568 P C 1.138 178.438 177.300 -0.000 0.000 1.149 568 P CA 0.864 63.967 63.100 0.006 0.000 0.817 568 P CB 0.186 31.890 31.700 0.007 0.000 0.785 569 G N -0.974 107.825 108.800 -0.002 0.000 2.920 569 G HA2 0.047 4.007 3.960 0.000 0.000 0.208 569 G HA3 0.047 4.007 3.960 0.000 0.000 0.208 569 G C 0.612 175.506 174.900 -0.011 0.000 1.159 569 G CA -0.275 44.821 45.100 -0.006 0.000 0.784 569 G HN 0.252 nan 8.290 nan 0.000 0.535 570 M N 2.427 122.021 119.600 -0.011 0.000 2.233 570 M HA 0.291 4.771 4.480 0.000 0.000 0.350 570 M C 0.991 177.276 176.300 -0.026 0.000 1.176 570 M CA -0.422 54.868 55.300 -0.016 0.000 1.150 570 M CB 0.853 33.447 32.600 -0.009 0.000 1.530 570 M HN 0.191 nan 8.290 nan 0.000 0.459 571 S N 3.011 118.692 115.700 -0.032 0.000 2.569 571 S HA 0.061 4.532 4.470 0.000 0.000 0.274 571 S C 0.984 175.548 174.600 -0.060 0.000 1.353 571 S CA -0.897 57.277 58.200 -0.043 0.000 1.023 571 S CB 0.633 63.806 63.200 -0.044 0.000 0.876 571 S HN 0.634 nan 8.310 nan 0.000 0.540 572 V N 2.231 122.099 119.914 -0.077 0.000 2.295 572 V HA -0.172 3.948 4.120 0.000 0.000 0.246 572 V C 2.906 178.915 176.094 -0.142 0.000 1.049 572 V CA 2.122 64.347 62.300 -0.125 0.000 1.024 572 V CB -1.231 30.518 31.823 -0.123 0.000 0.648 572 V HN 1.039 nan 8.190 nan 0.000 0.447 573 E N 0.759 120.900 120.200 -0.097 0.000 2.204 573 E HA -0.256 4.095 4.350 0.000 0.000 0.194 573 E C 1.967 178.546 176.600 -0.035 0.000 0.989 573 E CA 1.224 57.577 56.400 -0.078 0.000 0.824 573 E CB -0.360 29.303 29.700 -0.062 0.000 0.756 573 E HN 0.540 nan 8.360 nan 0.000 0.477 574 K N 0.748 121.128 120.400 -0.034 0.000 2.155 574 K HA -0.016 4.305 4.320 0.000 0.000 0.203 574 K C 2.293 178.924 176.600 0.051 0.000 1.052 574 K CA 1.051 57.346 56.287 0.013 0.000 0.948 574 K CB 0.088 32.577 32.500 -0.018 0.000 0.728 574 K HN 0.030 nan 8.250 nan 0.000 0.448 575 V N 1.816 121.719 119.914 -0.018 0.000 2.283 575 V HA -0.229 3.891 4.120 0.000 0.000 0.243 575 V C 2.238 178.313 176.094 -0.031 0.000 1.039 575 V CA 1.449 63.732 62.300 -0.029 0.000 1.016 575 V CB -0.379 31.388 31.823 -0.093 0.000 0.650 575 V HN 0.237 nan 8.190 nan 0.000 0.449 576 I N -0.678 119.813 120.570 -0.131 0.000 2.145 576 I HA -0.367 3.803 4.170 0.000 0.000 0.244 576 I C 2.473 178.580 176.117 -0.018 0.000 1.075 576 I CA 2.438 63.679 61.300 -0.099 0.000 1.332 576 I CB -0.506 37.388 38.000 -0.177 0.000 1.033 576 I HN 0.381 nan 8.210 nan 0.000 0.410 577 Y N 1.561 121.801 120.300 -0.100 0.000 2.151 577 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 577 Y C 2.477 178.360 175.900 -0.028 0.000 1.166 577 Y CA 1.601 59.657 58.100 -0.073 0.000 1.163 577 Y CB -0.450 37.974 38.460 -0.060 0.000 0.974 577 Y HN 0.151 nan 8.280 nan 0.000 0.511 578 A N 0.214 123.025 122.820 -0.015 0.000 1.933 578 A HA -0.074 4.247 4.320 0.000 0.000 0.218 578 A C 2.415 179.966 177.584 -0.055 0.000 1.175 578 A CA 1.738 53.740 52.037 -0.058 0.000 0.628 578 A CB -1.432 17.595 19.000 0.044 0.000 0.814 578 A HN 0.599 nan 8.150 nan 0.000 0.444 579 A N -0.190 122.638 122.820 0.012 0.000 1.930 579 A HA -0.138 4.182 4.320 0.000 0.000 0.217 579 A C 2.099 179.683 177.584 0.000 0.000 1.175 579 A CA 1.738 53.806 52.037 0.052 0.000 0.627 579 A CB -0.379 18.743 19.000 0.204 0.000 0.815 579 A HN 0.537 nan 8.150 nan 0.000 0.443 580 K N -0.887 119.471 120.400 -0.071 0.000 2.097 580 K HA -0.067 4.253 4.320 0.000 0.000 0.205 580 K C 1.693 178.207 176.600 -0.143 0.000 1.050 580 K CA 1.113 57.335 56.287 -0.108 0.000 0.938 580 K CB -0.301 32.084 32.500 -0.192 0.000 0.718 580 K HN 0.299 nan 8.250 nan 0.000 0.442 581 L N 0.581 121.657 121.223 -0.245 0.000 2.083 581 L HA -0.134 4.206 4.340 0.000 0.000 0.209 581 L C 2.154 178.986 176.870 -0.065 0.000 1.083 581 L CA 1.624 56.343 54.840 -0.201 0.000 0.752 581 L CB -0.678 41.222 42.059 -0.266 0.000 0.899 581 L HN 0.128 nan 8.230 nan 0.000 0.433 582 A N -1.457 121.344 122.820 -0.030 0.000 2.218 582 A HA 0.381 4.701 4.320 0.000 0.000 0.209 582 A C 1.708 179.316 177.584 0.040 0.000 1.168 582 A CA 0.675 52.725 52.037 0.021 0.000 0.804 582 A CB -0.613 18.410 19.000 0.039 0.000 0.834 582 A HN 0.518 nan 8.150 nan 0.000 0.482 583 G N -1.854 106.963 108.800 0.027 0.000 2.176 583 G HA2 -0.063 3.897 3.960 0.000 0.000 0.252 583 G HA3 -0.063 3.897 3.960 0.000 0.000 0.252 583 G C 0.869 175.824 174.900 0.091 0.000 1.024 583 G CA 0.747 45.883 45.100 0.059 0.000 0.755 583 G HN 1.390 nan 8.290 nan 0.000 0.507 584 A N -1.025 121.796 122.820 0.001 0.000 2.063 584 A HA 0.387 4.707 4.320 0.000 0.000 0.211 584 A C 1.566 178.730 177.584 -0.701 0.000 1.177 584 A CA 1.579 53.447 52.037 -0.281 0.000 0.759 584 A CB -0.253 18.652 19.000 -0.160 0.000 0.857 584 A HN 0.955 nan 8.150 nan 0.000 0.468 585 H N 1.002 119.863 119.070 -0.348 0.000 2.353 585 H HA -0.172 4.385 4.556 0.000 0.000 0.298 585 H C 1.397 176.543 175.328 -0.303 0.000 1.103 585 H CA 2.251 58.141 56.048 -0.264 0.000 1.293 585 H CB -0.004 29.727 29.762 -0.052 0.000 1.372 585 H HN 0.382 nan 8.280 nan 0.000 0.501 586 D N -0.244 119.982 120.400 -0.291 0.000 2.084 586 D HA -0.170 4.470 4.640 0.000 0.000 0.194 586 D C 2.199 178.363 176.300 -0.228 0.000 0.990 586 D CA 1.686 55.551 54.000 -0.225 0.000 0.826 586 D CB -0.693 40.095 40.800 -0.021 0.000 0.971 586 D HN 0.600 nan 8.370 nan 0.000 0.453 587 F N 0.569 120.439 119.950 -0.133 0.000 2.234 587 F HA 0.036 4.563 4.527 0.001 0.000 0.299 587 F C 2.108 177.799 175.800 -0.182 0.000 1.087 587 F CA 0.519 58.442 58.000 -0.129 0.000 1.340 587 F CB -1.002 37.943 39.000 -0.092 0.000 1.031 587 F HN -0.106 nan 8.300 nan 0.000 0.500 588 I N 0.468 120.591 120.570 -0.745 0.000 2.226 588 I HA -0.253 3.917 4.170 0.000 0.000 0.245 588 I C 2.485 178.327 176.117 -0.458 0.000 1.100 588 I CA 1.502 62.422 61.300 -0.632 0.000 1.374 588 I CB -0.811 36.563 38.000 -1.044 0.000 1.057 588 I HN 0.178 nan 8.210 nan 0.000 0.413 589 S N 0.225 115.634 115.700 -0.486 0.000 2.402 589 S HA -0.163 4.307 4.470 0.000 0.000 0.229 589 S C 1.824 176.324 174.600 -0.166 0.000 1.021 589 S CA 1.129 59.137 58.200 -0.321 0.000 0.974 589 S CB -0.268 62.683 63.200 -0.415 0.000 0.800 589 S HN 0.469 nan 8.310 nan 0.000 0.484 590 E N 0.549 120.669 120.200 -0.134 0.000 2.204 590 E HA -0.028 4.322 4.350 0.000 0.000 0.195 590 E C 0.051 176.628 176.600 -0.039 0.000 0.990 590 E CA 0.292 56.658 56.400 -0.056 0.000 0.821 590 E CB -0.171 29.521 29.700 -0.014 0.000 0.750 590 E HN 0.426 nan 8.360 nan 0.000 0.477 591 L N 1.216 122.408 121.223 -0.052 0.000 2.456 591 L HA 0.046 4.386 4.340 0.000 0.000 0.272 591 L C 1.678 178.532 176.870 -0.028 0.000 1.189 591 L CA -0.003 54.819 54.840 -0.031 0.000 0.846 591 L CB 0.584 42.622 42.059 -0.035 0.000 1.111 591 L HN -0.041 nan 8.230 nan 0.000 0.475 592 R N 1.176 121.668 120.500 -0.013 0.000 2.117 592 R HA -0.211 4.130 4.340 0.000 0.000 0.243 592 R C 1.026 177.326 176.300 -0.001 0.000 1.143 592 R CA 1.553 57.649 56.100 -0.006 0.000 0.968 592 R CB -0.007 30.292 30.300 -0.002 0.000 0.863 592 R HN 0.531 nan 8.270 nan 0.000 0.444 593 E N -0.899 119.301 120.200 -0.001 0.000 2.538 593 E HA 0.136 4.486 4.350 0.000 0.000 0.207 593 E C 0.590 177.200 176.600 0.017 0.000 1.002 593 E CA 0.442 56.849 56.400 0.012 0.000 0.952 593 E CB 0.751 30.460 29.700 0.015 0.000 1.031 593 E HN 0.379 nan 8.360 nan 0.000 0.476 594 G N 0.856 109.647 108.800 -0.014 0.000 2.596 594 G HA2 -0.436 3.524 3.960 0.000 0.000 0.304 594 G HA3 -0.436 3.524 3.960 0.000 0.000 0.304 594 G C 0.790 175.640 174.900 -0.084 0.000 1.189 594 G CA 0.648 45.722 45.100 -0.043 0.000 0.986 594 G HN 0.351 nan 8.290 nan 0.000 0.548 595 Y N 1.838 122.127 120.300 -0.017 0.000 2.439 595 Y HA 0.078 4.628 4.550 0.001 0.000 0.292 595 Y C 2.721 178.624 175.900 0.004 0.000 1.130 595 Y CA 1.462 59.558 58.100 -0.007 0.000 1.254 595 Y CB 0.122 38.584 38.460 0.003 0.000 1.000 595 Y HN 0.316 nan 8.280 nan 0.000 0.554 596 N N -0.946 117.838 118.700 0.139 0.000 2.370 596 N HA -0.037 4.704 4.740 0.000 0.000 0.198 596 N C 1.446 176.986 175.510 0.051 0.000 1.156 596 N CA 0.468 53.570 53.050 0.086 0.000 0.839 596 N CB -0.158 38.371 38.487 0.070 0.000 0.989 596 N HN 0.244 nan 8.380 nan 0.000 0.468 597 T N 1.200 115.775 114.554 0.034 0.000 2.685 597 T HA -0.098 4.252 4.350 0.000 0.000 0.268 597 T C 0.620 175.333 174.700 0.021 0.000 1.034 597 T CA 0.808 62.919 62.100 0.018 0.000 1.149 597 T CB -0.102 68.767 68.868 0.002 0.000 0.860 597 T HN 0.378 nan 8.240 nan 0.000 0.449 598 I N 0.284 120.871 120.570 0.028 0.000 7.690 598 I HA -0.179 3.992 4.170 0.000 0.000 0.126 598 I C 0.063 176.192 176.117 0.021 0.000 1.844 598 I CA -0.557 60.758 61.300 0.026 0.000 2.037 598 I CB -0.978 37.035 38.000 0.022 0.000 3.696 598 I HN 0.105 nan 8.210 nan 0.000 0.169 599 V N 2.765 122.693 119.914 0.024 0.000 3.417 599 V HA 1.122 5.242 4.120 0.000 0.000 0.297 599 V C 1.005 177.109 176.094 0.017 0.000 1.271 599 V CA 0.072 62.384 62.300 0.020 0.000 1.012 599 V CB 0.893 32.731 31.823 0.026 0.000 1.241 599 V HN 2.130 nan 8.190 nan 0.000 0.477 600 G N 0.044 108.852 108.800 0.014 0.000 2.828 600 G HA2 -0.081 3.880 3.960 0.000 0.000 0.463 600 G HA3 -0.081 3.880 3.960 0.000 0.000 0.463 600 G C -0.555 174.349 174.900 0.007 0.000 1.394 600 G CA -0.099 45.008 45.100 0.011 0.000 0.862 600 G HN 1.159 nan 8.290 nan 0.000 0.540 601 E N 0.989 121.192 120.200 0.005 0.000 2.442 601 E HA 0.200 4.550 4.350 0.000 0.000 0.262 601 E C 1.104 177.707 176.600 0.004 0.000 1.004 601 E CA 0.852 57.254 56.400 0.003 0.000 0.928 601 E CB 0.786 30.488 29.700 0.003 0.000 0.937 601 E HN 0.680 nan 8.360 nan 0.000 0.446 602 Q N -0.703 119.099 119.800 0.003 0.000 5.138 602 Q HA -0.144 4.196 4.340 0.000 0.000 0.254 602 Q C 0.374 176.376 176.000 0.004 0.000 1.380 602 Q CA 1.861 57.666 55.803 0.003 0.000 0.811 602 Q CB -1.553 27.188 28.738 0.005 0.000 0.637 602 Q HN 0.775 nan 8.270 nan 0.000 0.991 603 G N 0.031 108.834 108.800 0.005 0.000 2.975 603 G HA2 0.720 4.680 3.960 0.000 0.000 0.299 603 G HA3 0.720 4.680 3.960 0.000 0.000 0.299 603 G C -0.436 174.468 174.900 0.005 0.000 1.587 603 G CA 0.778 45.882 45.100 0.006 0.000 1.052 603 G HN 1.111 nan 8.290 nan 0.000 0.545 604 A N 0.145 122.966 122.820 0.002 0.000 2.012 604 A HA 0.395 4.715 4.320 0.000 0.000 0.504 604 A C 0.802 178.384 177.584 -0.002 0.000 0.596 604 A CA 0.358 52.395 52.037 -0.000 0.000 0.413 604 A CB -0.882 18.120 19.000 0.003 0.000 2.918 604 A HN 2.242 nan 8.150 nan 0.000 0.406 605 G N 0.558 109.352 108.800 -0.010 0.000 2.504 605 G HA2 0.700 4.661 3.960 0.000 0.000 0.288 605 G HA3 0.700 4.661 3.960 0.000 0.000 0.288 605 G C -0.092 174.792 174.900 -0.027 0.000 1.182 605 G CA -0.530 44.559 45.100 -0.017 0.000 0.894 605 G HN 1.286 nan 8.290 nan 0.000 0.521 606 L N -0.157 121.043 121.223 -0.039 0.000 2.327 606 L HA 0.477 4.817 4.340 0.000 0.000 0.258 606 L C 0.663 177.474 176.870 -0.098 0.000 1.024 606 L CA -1.094 53.702 54.840 -0.074 0.000 0.825 606 L CB 2.266 44.285 42.059 -0.067 0.000 1.386 606 L HN 0.687 nan 8.230 nan 0.000 0.417 607 S N -0.560 115.050 115.700 -0.150 0.000 2.585 607 S HA 0.157 4.628 4.470 0.000 0.000 0.273 607 S C 1.176 175.695 174.600 -0.135 0.000 1.339 607 S CA -0.087 58.027 58.200 -0.143 0.000 1.028 607 S CB 1.278 64.373 63.200 -0.176 0.000 0.906 607 S HN 0.830 nan 8.310 nan 0.000 0.528 608 G N 1.484 110.221 108.800 -0.104 0.000 2.513 608 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 608 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 608 G C 1.334 176.174 174.900 -0.100 0.000 1.160 608 G CA 0.669 45.718 45.100 -0.085 0.000 0.767 608 G HN 1.057 nan 8.290 nan 0.000 0.571 609 G N -0.442 108.282 108.800 -0.128 0.000 2.471 609 G HA2 -0.040 3.920 3.960 0.000 0.000 0.219 609 G HA3 -0.040 3.920 3.960 0.000 0.000 0.219 609 G C 1.764 176.550 174.900 -0.189 0.000 1.125 609 G CA 0.966 45.984 45.100 -0.138 0.000 0.775 609 G HN 0.525 nan 8.290 nan 0.000 0.548 610 Q N -0.477 119.147 119.800 -0.293 0.000 2.123 610 Q HA 0.134 4.474 4.340 0.000 0.000 0.196 610 Q C 2.768 178.705 176.000 -0.104 0.000 0.958 610 Q CA 0.207 55.735 55.803 -0.458 0.000 0.841 610 Q CB -0.030 28.227 28.738 -0.802 0.000 0.915 610 Q HN 0.304 nan 8.270 nan 0.000 0.455 611 R N 0.371 120.822 120.500 -0.081 0.000 2.117 611 R HA -0.224 4.116 4.340 0.000 0.000 0.243 611 R C 2.226 178.528 176.300 0.003 0.000 1.143 611 R CA 1.575 57.667 56.100 -0.014 0.000 0.968 611 R CB -0.079 30.203 30.300 -0.029 0.000 0.863 611 R HN 0.177 nan 8.270 nan 0.000 0.444 612 Q N 0.434 120.217 119.800 -0.028 0.000 2.083 612 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 612 Q C 1.905 177.895 176.000 -0.017 0.000 0.969 612 Q CA 1.554 57.335 55.803 -0.036 0.000 0.838 612 Q CB 0.097 28.795 28.738 -0.067 0.000 0.900 612 Q HN 0.128 nan 8.270 nan 0.000 0.436 613 R N -0.439 120.078 120.500 0.029 0.000 2.081 613 R HA -0.076 4.264 4.340 0.000 0.000 0.235 613 R C 2.031 178.395 176.300 0.107 0.000 1.131 613 R CA 1.282 57.432 56.100 0.083 0.000 0.960 613 R CB -0.350 30.075 30.300 0.208 0.000 0.856 613 R HN 0.274 nan 8.270 nan 0.000 0.436 614 I N 0.676 121.335 120.570 0.148 0.000 2.208 614 I HA -0.246 3.924 4.170 0.000 0.000 0.245 614 I C 2.329 178.493 176.117 0.078 0.000 1.097 614 I CA 1.572 62.944 61.300 0.120 0.000 1.363 614 I CB -1.447 36.632 38.000 0.131 0.000 1.051 614 I HN 0.177 nan 8.210 nan 0.000 0.413 615 A N 0.742 123.596 122.820 0.056 0.000 1.933 615 A HA -0.149 4.171 4.320 0.000 0.000 0.218 615 A C 2.419 180.036 177.584 0.056 0.000 1.175 615 A CA 1.281 53.346 52.037 0.046 0.000 0.628 615 A CB -0.690 18.325 19.000 0.026 0.000 0.814 615 A HN 0.367 nan 8.150 nan 0.000 0.444 616 I N -0.307 120.283 120.570 0.033 0.000 2.179 616 I HA -0.284 3.887 4.170 0.000 0.000 0.242 616 I C 3.017 179.196 176.117 0.104 0.000 1.088 616 I CA 1.027 62.365 61.300 0.064 0.000 1.357 616 I CB -0.373 37.603 38.000 -0.040 0.000 1.051 616 I HN 0.363 nan 8.210 nan 0.000 0.409 617 A N 0.659 123.525 122.820 0.076 0.000 1.917 617 A HA -0.288 4.032 4.320 0.000 0.000 0.219 617 A C 2.459 180.088 177.584 0.075 0.000 1.182 617 A CA 1.868 53.947 52.037 0.072 0.000 0.633 617 A CB -0.742 18.302 19.000 0.072 0.000 0.819 617 A HN 0.331 nan 8.150 nan 0.000 0.448 618 R N -0.509 120.037 120.500 0.076 0.000 2.080 618 R HA -0.165 4.176 4.340 0.000 0.000 0.236 618 R C 2.329 178.669 176.300 0.066 0.000 1.137 618 R CA 1.660 57.801 56.100 0.068 0.000 0.943 618 R CB -0.492 29.846 30.300 0.064 0.000 0.846 618 R HN 0.478 nan 8.270 nan 0.000 0.431 619 A N 0.697 123.567 122.820 0.084 0.000 2.067 619 A HA -0.079 4.242 4.320 0.000 0.000 0.219 619 A C 2.199 179.824 177.584 0.068 0.000 1.158 619 A CA 0.920 53.008 52.037 0.086 0.000 0.661 619 A CB -0.302 18.781 19.000 0.138 0.000 0.801 619 A HN 0.317 nan 8.150 nan 0.000 0.452 620 L N -0.882 120.388 121.223 0.077 0.000 2.109 620 L HA -0.096 4.245 4.340 0.000 0.000 0.207 620 L C 2.389 179.286 176.870 0.045 0.000 1.086 620 L CA 0.621 55.495 54.840 0.057 0.000 0.760 620 L CB -0.440 41.657 42.059 0.063 0.000 0.910 620 L HN 0.212 nan 8.230 nan 0.000 0.437 621 V N 0.089 120.032 119.914 0.047 0.000 2.407 621 V HA -0.271 3.849 4.120 0.000 0.000 0.248 621 V C 2.038 178.145 176.094 0.021 0.000 1.055 621 V CA 1.951 64.274 62.300 0.039 0.000 1.049 621 V CB -0.812 31.035 31.823 0.040 0.000 0.662 621 V HN 0.468 nan 8.190 nan 0.000 0.455 622 N N 0.389 119.100 118.700 0.018 0.000 2.096 622 N HA -0.239 4.502 4.740 0.000 0.000 0.195 622 N C 0.940 176.441 175.510 -0.015 0.000 1.017 622 N CA 1.281 54.330 53.050 -0.001 0.000 0.870 622 N CB -0.314 38.172 38.487 -0.002 0.000 1.024 622 N HN 0.520 nan 8.380 nan 0.000 0.434 623 N N 0.315 119.010 118.700 -0.009 0.000 2.669 623 N HA -0.127 4.613 4.740 0.000 0.000 0.266 623 N C -2.625 172.855 175.510 -0.050 0.000 1.024 623 N CA -0.093 52.945 53.050 -0.021 0.000 0.766 623 N CB -0.095 38.386 38.487 -0.011 0.000 0.898 623 N HN 0.265 nan 8.380 nan 0.000 0.548 624 P HA 0.153 nan 4.420 nan 0.000 0.278 624 P C 0.799 178.031 177.300 -0.112 0.000 1.258 624 P CA -0.472 62.565 63.100 -0.104 0.000 0.811 624 P CB 0.871 32.505 31.700 -0.109 0.000 1.063 625 K N 0.158 120.471 120.400 -0.146 0.000 2.147 625 K HA 0.013 4.333 4.320 0.000 0.000 0.205 625 K C 0.536 177.065 176.600 -0.118 0.000 1.049 625 K CA 1.193 57.402 56.287 -0.130 0.000 0.936 625 K CB -0.186 32.215 32.500 -0.164 0.000 0.722 625 K HN 0.500 nan 8.250 nan 0.000 0.446 626 I N 1.049 121.539 120.570 -0.134 0.000 2.478 626 I HA 0.174 4.345 4.170 0.000 0.000 0.287 626 I C -1.121 174.920 176.117 -0.127 0.000 1.042 626 I CA -0.856 60.372 61.300 -0.120 0.000 1.067 626 I CB 1.986 39.919 38.000 -0.111 0.000 1.233 626 I HN -0.232 nan 8.210 nan 0.000 0.431 627 L N 7.983 129.116 121.223 -0.150 0.000 2.313 627 L HA 0.660 5.001 4.340 0.000 0.000 0.283 627 L C -1.063 175.665 176.870 -0.238 0.000 1.013 627 L CA -0.112 54.614 54.840 -0.191 0.000 0.816 627 L CB 1.221 43.128 42.059 -0.255 0.000 1.236 627 L HN 0.448 nan 8.230 nan 0.000 0.419 628 I N 5.591 126.078 120.570 -0.137 0.000 2.382 628 I HA 0.305 4.475 4.170 0.000 0.000 0.286 628 I C -1.085 175.112 176.117 0.133 0.000 1.002 628 I CA -0.383 60.886 61.300 -0.051 0.000 1.135 628 I CB 1.215 39.221 38.000 0.009 0.000 1.288 628 I HN 0.390 nan 8.210 nan 0.000 0.448 629 F N 4.388 124.356 119.950 0.030 0.000 2.335 629 F HA 0.240 4.767 4.527 0.000 0.000 0.365 629 F C 0.593 176.420 175.800 0.043 0.000 1.122 629 F CA -1.185 56.836 58.000 0.036 0.000 1.151 629 F CB 0.351 39.373 39.000 0.036 0.000 1.282 629 F HN 0.366 nan 8.300 nan 0.000 0.513 630 D N 5.139 125.678 120.400 0.230 0.000 2.456 630 D HA 0.068 4.708 4.640 0.000 0.000 0.219 630 D C 0.413 176.776 176.300 0.105 0.000 1.126 630 D CA 0.287 54.376 54.000 0.148 0.000 0.890 630 D CB 0.349 41.226 40.800 0.129 0.000 1.025 630 D HN 0.537 nan 8.370 nan 0.000 0.511 631 E N 1.518 121.777 120.200 0.097 0.000 2.660 631 E HA -0.289 4.062 4.350 0.000 0.000 0.260 631 E C 0.910 177.519 176.600 0.015 0.000 1.122 631 E CA 0.747 57.182 56.400 0.058 0.000 0.755 631 E CB -1.745 27.984 29.700 0.049 0.000 1.345 631 E HN 0.597 nan 8.360 nan 0.000 0.421 632 A N 0.407 123.219 122.820 -0.014 0.000 1.972 632 A HA -0.123 4.198 4.320 0.000 0.000 0.219 632 A C 2.152 179.641 177.584 -0.160 0.000 1.169 632 A CA 2.018 53.977 52.037 -0.131 0.000 0.635 632 A CB -0.303 18.495 19.000 -0.338 0.000 0.810 632 A HN 0.403 nan 8.150 nan 0.000 0.446 633 T N -2.757 111.724 114.554 -0.123 0.000 3.174 633 T HA 0.179 4.529 4.350 0.000 0.000 0.269 633 T C 1.380 176.068 174.700 -0.020 0.000 1.017 633 T CA 0.703 62.752 62.100 -0.085 0.000 0.899 633 T CB -0.103 68.720 68.868 -0.075 0.000 1.077 633 T HN 0.511 nan 8.240 nan 0.000 0.552 634 S N 1.400 117.094 115.700 -0.010 0.000 2.423 634 S HA 0.172 4.642 4.470 0.000 0.000 0.231 634 S C 1.927 176.520 174.600 -0.012 0.000 1.014 634 S CA 0.391 58.597 58.200 0.009 0.000 0.965 634 S CB -0.469 62.740 63.200 0.016 0.000 0.785 634 S HN 0.658 nan 8.310 nan 0.000 0.495 635 A N 0.141 122.941 122.820 -0.033 0.000 2.460 635 A HA 0.630 4.951 4.320 0.000 0.000 0.258 635 A C 0.161 177.704 177.584 -0.069 0.000 1.300 635 A CA -0.438 51.567 52.037 -0.052 0.000 0.913 635 A CB -0.201 18.768 19.000 -0.051 0.000 1.031 635 A HN 0.439 nan 8.150 nan 0.000 0.512 636 L N 1.697 122.886 121.223 -0.057 0.000 2.322 636 L HA 0.306 4.646 4.340 0.000 0.000 0.279 636 L C 0.035 176.865 176.870 -0.068 0.000 1.036 636 L CA -0.537 54.269 54.840 -0.057 0.000 0.807 636 L CB 1.240 43.278 42.059 -0.035 0.000 1.226 636 L HN 0.442 nan 8.230 nan 0.000 0.433 637 D N 2.083 122.430 120.400 -0.088 0.000 2.399 637 D HA -0.115 4.525 4.640 0.000 0.000 0.241 637 D C 0.658 176.956 176.300 -0.002 0.000 1.133 637 D CA -0.145 53.773 54.000 -0.137 0.000 0.890 637 D CB 0.646 41.378 40.800 -0.114 0.000 1.201 637 D HN 0.426 nan 8.370 nan 0.000 0.432 638 Y N 0.557 120.854 120.300 -0.004 0.000 2.181 638 Y HA -0.229 4.322 4.550 0.000 0.000 0.284 638 Y C 2.530 178.449 175.900 0.033 0.000 1.179 638 Y CA 1.381 59.483 58.100 0.004 0.000 1.179 638 Y CB -0.669 37.777 38.460 -0.023 0.000 0.973 638 Y HN 0.601 nan 8.280 nan 0.000 0.519 639 E N -0.643 119.666 120.200 0.182 0.000 2.076 639 E HA -0.121 4.229 4.350 0.000 0.000 0.190 639 E C 2.264 178.953 176.600 0.149 0.000 0.979 639 E CA 1.039 57.529 56.400 0.149 0.000 0.807 639 E CB 0.028 29.786 29.700 0.097 0.000 0.761 639 E HN 0.330 nan 8.360 nan 0.000 0.454 640 S N 0.587 116.348 115.700 0.101 0.000 2.383 640 S HA -0.175 4.295 4.470 0.000 0.000 0.227 640 S C 1.803 176.454 174.600 0.085 0.000 1.026 640 S CA 1.143 59.391 58.200 0.081 0.000 0.981 640 S CB -0.131 63.094 63.200 0.042 0.000 0.818 640 S HN 0.344 nan 8.310 nan 0.000 0.472 641 E N 0.405 120.667 120.200 0.103 0.000 2.107 641 E HA -0.222 4.128 4.350 0.000 0.000 0.191 641 E C 1.920 178.602 176.600 0.136 0.000 0.982 641 E CA 0.847 57.309 56.400 0.103 0.000 0.809 641 E CB -0.157 29.615 29.700 0.121 0.000 0.756 641 E HN 0.566 nan 8.360 nan 0.000 0.459 642 H N 0.102 119.212 119.070 0.067 0.000 2.387 642 H HA -0.101 4.455 4.556 0.001 0.000 0.299 642 H C 1.883 177.240 175.328 0.047 0.000 1.099 642 H CA 1.819 57.898 56.048 0.053 0.000 1.315 642 H CB -0.149 29.642 29.762 0.047 0.000 1.380 642 H HN 0.040 nan 8.280 nan 0.000 0.513 643 V N 0.360 120.297 119.914 0.038 0.000 2.295 643 V HA -0.259 3.862 4.120 0.000 0.000 0.246 643 V C 2.556 178.634 176.094 -0.026 0.000 1.049 643 V CA 2.075 64.366 62.300 -0.015 0.000 1.024 643 V CB -0.540 31.306 31.823 0.039 0.000 0.648 643 V HN 0.415 nan 8.190 nan 0.000 0.447 644 I N -0.777 119.802 120.570 0.016 0.000 2.226 644 I HA -0.240 3.930 4.170 0.000 0.000 0.245 644 I C 2.469 178.617 176.117 0.052 0.000 1.100 644 I CA 1.356 62.681 61.300 0.042 0.000 1.374 644 I CB -0.355 37.676 38.000 0.052 0.000 1.057 644 I HN 0.250 nan 8.210 nan 0.000 0.413 645 M N -0.208 119.410 119.600 0.030 0.000 2.319 645 M HA -0.098 4.382 4.480 0.000 0.000 0.265 645 M C 2.325 178.595 176.300 -0.049 0.000 1.068 645 M CA 1.360 56.678 55.300 0.029 0.000 1.118 645 M CB -1.199 31.438 32.600 0.061 0.000 1.395 645 M HN 0.182 nan 8.290 nan 0.000 0.435 646 R N 0.412 120.808 120.500 -0.172 0.000 2.115 646 R HA -0.064 4.277 4.340 0.000 0.000 0.226 646 R C 1.306 177.568 176.300 -0.065 0.000 1.100 646 R CA 0.920 56.908 56.100 -0.188 0.000 0.980 646 R CB 0.088 30.196 30.300 -0.320 0.000 0.875 646 R HN 0.306 nan 8.270 nan 0.000 0.445 647 N N 0.202 118.881 118.700 -0.035 0.000 2.461 647 N HA -0.085 4.655 4.740 0.000 0.000 0.188 647 N C 1.154 176.688 175.510 0.040 0.000 1.134 647 N CA 0.328 53.379 53.050 0.002 0.000 0.878 647 N CB 0.252 38.726 38.487 -0.021 0.000 0.972 647 N HN 0.172 nan 8.380 nan 0.000 0.456 648 M N 0.026 119.660 119.600 0.057 0.000 2.213 648 M HA -0.100 4.380 4.480 0.000 0.000 0.263 648 M C 1.739 178.090 176.300 0.084 0.000 1.062 648 M CA 1.488 56.832 55.300 0.072 0.000 1.105 648 M CB -0.661 31.988 32.600 0.082 0.000 1.385 648 M HN 0.232 nan 8.290 nan 0.000 0.417 649 H N -0.787 118.278 119.070 -0.008 0.000 2.457 649 H HA -0.073 4.483 4.556 0.001 0.000 0.294 649 H C 1.290 176.618 175.328 0.001 0.000 1.064 649 H CA 1.262 57.307 56.048 -0.005 0.000 1.330 649 H CB 0.411 30.170 29.762 -0.005 0.000 1.395 649 H HN 0.391 nan 8.280 nan 0.000 0.541 650 K N -0.360 120.085 120.400 0.075 0.000 2.352 650 K HA 0.097 4.417 4.320 0.000 0.000 0.194 650 K C 1.924 178.537 176.600 0.023 0.000 1.038 650 K CA -0.002 56.311 56.287 0.044 0.000 1.023 650 K CB 0.727 33.273 32.500 0.077 0.000 0.840 650 K HN 0.159 nan 8.250 nan 0.000 0.519 651 I N 1.097 121.674 120.570 0.012 0.000 2.353 651 I HA -0.215 3.956 4.170 0.000 0.000 0.248 651 I C 1.781 177.874 176.117 -0.040 0.000 1.119 651 I CA 0.799 62.097 61.300 -0.003 0.000 1.417 651 I CB -0.015 37.994 38.000 0.014 0.000 1.078 651 I HN 0.276 nan 8.210 nan 0.000 0.421 652 C N 0.162 119.425 119.300 -0.062 0.000 2.396 652 C HA 0.261 4.721 4.460 0.000 0.000 0.334 652 C C 0.865 175.802 174.990 -0.088 0.000 1.313 652 C CA -1.023 57.943 59.018 -0.088 0.000 1.719 652 C CB -1.579 26.102 27.740 -0.099 0.000 1.893 652 C HN 0.050 nan 8.230 nan 0.000 0.589 653 K N 1.759 122.120 120.400 -0.066 0.000 2.382 653 K HA 0.315 4.636 4.320 0.000 0.000 0.286 653 K C 1.385 177.955 176.600 -0.050 0.000 1.062 653 K CA 1.250 57.501 56.287 -0.060 0.000 1.000 653 K CB 0.472 32.954 32.500 -0.030 0.000 0.954 653 K HN 0.922 nan 8.250 nan 0.000 0.470 654 G N 3.174 111.942 108.800 -0.054 0.000 2.166 654 G HA2 -0.337 3.624 3.960 0.000 0.000 0.260 654 G HA3 -0.337 3.624 3.960 0.000 0.000 0.260 654 G C 0.091 174.963 174.900 -0.047 0.000 0.986 654 G CA 1.114 46.188 45.100 -0.043 0.000 0.683 654 G HN 0.683 nan 8.290 nan 0.000 0.527 655 R N -1.497 118.967 120.500 -0.059 0.000 2.774 655 R HA 0.723 5.064 4.340 0.000 0.000 0.272 655 R C -0.836 175.420 176.300 -0.074 0.000 1.000 655 R CA -0.461 55.599 56.100 -0.067 0.000 0.906 655 R CB 0.809 31.064 30.300 -0.075 0.000 1.227 655 R HN 0.029 nan 8.270 nan 0.000 0.468 656 T N 1.484 115.993 114.554 -0.075 0.000 2.845 656 T HA 0.428 4.778 4.350 0.000 0.000 0.288 656 T C -0.729 173.909 174.700 -0.103 0.000 0.980 656 T CA -0.471 61.585 62.100 -0.072 0.000 1.071 656 T CB 1.351 70.190 68.868 -0.049 0.000 0.941 656 T HN 0.306 nan 8.240 nan 0.000 0.487 657 V N 4.758 124.607 119.914 -0.109 0.000 2.483 657 V HA 0.490 4.610 4.120 0.000 0.000 0.297 657 V C -0.447 175.577 176.094 -0.117 0.000 1.027 657 V CA -0.762 61.438 62.300 -0.167 0.000 0.855 657 V CB 1.444 33.137 31.823 -0.217 0.000 0.995 657 V HN 0.778 nan 8.190 nan 0.000 0.424 658 I N 6.199 126.700 120.570 -0.115 0.000 2.389 658 I HA 0.530 4.700 4.170 0.000 0.000 0.288 658 I C -0.637 175.474 176.117 -0.010 0.000 0.999 658 I CA -0.278 60.998 61.300 -0.041 0.000 1.129 658 I CB 1.670 39.663 38.000 -0.012 0.000 1.288 658 I HN 0.426 nan 8.210 nan 0.000 0.444 659 I N 7.114 127.710 120.570 0.043 0.000 2.382 659 I HA 0.423 4.593 4.170 0.000 0.000 0.286 659 I C -0.306 175.880 176.117 0.115 0.000 1.002 659 I CA -0.502 60.871 61.300 0.121 0.000 1.135 659 I CB 1.528 39.626 38.000 0.163 0.000 1.288 659 I HN 0.388 nan 8.210 nan 0.000 0.448 660 I N 5.803 126.448 120.570 0.125 0.000 2.371 660 I HA 0.569 4.739 4.170 0.000 0.000 0.290 660 I C 0.320 176.504 176.117 0.111 0.000 1.028 660 I CA 0.042 61.406 61.300 0.106 0.000 1.345 660 I CB 1.200 39.259 38.000 0.098 0.000 1.407 660 I HN 0.682 nan 8.210 nan 0.000 0.501 661 A N 4.517 127.398 122.820 0.102 0.000 2.427 661 A HA 0.735 5.055 4.320 0.000 0.000 0.298 661 A C 0.280 177.912 177.584 0.081 0.000 1.036 661 A CA -0.276 51.819 52.037 0.096 0.000 0.701 661 A CB 1.555 20.622 19.000 0.112 0.000 1.250 661 A HN 0.803 nan 8.150 nan 0.000 0.412 662 A N 1.711 124.569 122.820 0.064 0.000 1.930 662 A HA 0.139 4.459 4.320 0.000 0.000 0.215 662 A C 1.367 178.974 177.584 0.039 0.000 1.176 662 A CA 0.767 52.831 52.037 0.045 0.000 0.632 662 A CB -0.116 18.904 19.000 0.034 0.000 0.819 662 A HN 0.709 nan 8.150 nan 0.000 0.445 663 R N 0.537 121.070 120.500 0.055 0.000 2.242 663 R HA 0.305 4.645 4.340 0.000 0.000 0.334 663 R C 0.265 176.611 176.300 0.077 0.000 1.071 663 R CA -0.381 55.754 56.100 0.058 0.000 0.922 663 R CB 0.314 30.665 30.300 0.085 0.000 1.023 663 R HN 0.274 nan 8.270 nan 0.000 0.458 664 L N 2.838 124.102 121.223 0.068 0.000 2.141 664 L HA -0.185 4.155 4.340 0.000 0.000 0.209 664 L C 2.337 179.317 176.870 0.182 0.000 1.094 664 L CA 1.756 56.676 54.840 0.133 0.000 0.763 664 L CB -0.388 41.738 42.059 0.110 0.000 0.908 664 L HN 0.719 nan 8.230 nan 0.000 0.437 665 S N -2.475 113.300 115.700 0.126 0.000 2.419 665 S HA -0.230 4.241 4.470 0.000 0.000 0.235 665 S C 1.945 176.593 174.600 0.080 0.000 1.019 665 S CA 1.661 59.912 58.200 0.085 0.000 0.982 665 S CB -1.061 62.135 63.200 -0.007 0.000 0.789 665 S HN 0.454 nan 8.310 nan 0.000 0.490 666 T N 2.360 116.974 114.554 0.099 0.000 2.720 666 T HA -0.053 4.297 4.350 0.000 0.000 0.268 666 T C 1.717 176.489 174.700 0.119 0.000 1.037 666 T CA 1.702 63.870 62.100 0.112 0.000 1.144 666 T CB -0.529 68.410 68.868 0.117 0.000 0.864 666 T HN 0.627 nan 8.240 nan 0.000 0.444 667 V N -0.772 119.223 119.914 0.135 0.000 3.444 667 V HA 0.396 4.517 4.120 0.000 0.000 0.308 667 V C 1.801 177.976 176.094 0.134 0.000 1.371 667 V CA -0.127 62.255 62.300 0.137 0.000 1.141 667 V CB -0.413 31.501 31.823 0.152 0.000 1.037 667 V HN 0.231 nan 8.190 nan 0.000 0.433 668 K N 1.755 122.215 120.400 0.101 0.000 2.218 668 K HA -0.175 4.146 4.320 0.000 0.000 0.205 668 K C 1.183 177.757 176.600 -0.042 0.000 1.046 668 K CA 2.169 58.447 56.287 -0.015 0.000 0.933 668 K CB -0.073 32.335 32.500 -0.154 0.000 0.728 668 K HN 0.690 nan 8.250 nan 0.000 0.454 669 N N -0.351 118.356 118.700 0.010 0.000 2.214 669 N HA 0.120 4.860 4.740 0.000 0.000 0.214 669 N C -0.694 174.841 175.510 0.042 0.000 1.132 669 N CA -0.430 52.629 53.050 0.014 0.000 0.856 669 N CB 0.919 39.415 38.487 0.015 0.000 1.020 669 N HN 0.119 nan 8.380 nan 0.000 0.509 670 A N 0.541 123.394 122.820 0.054 0.000 2.483 670 A HA 0.018 4.338 4.320 0.000 0.000 0.238 670 A C 0.844 178.450 177.584 0.037 0.000 1.070 670 A CA -0.056 52.011 52.037 0.050 0.000 0.770 670 A CB 0.324 19.356 19.000 0.054 0.000 1.008 670 A HN 0.228 nan 8.150 nan 0.000 0.497 671 D N 0.034 120.453 120.400 0.031 0.000 2.263 671 D HA -0.064 4.576 4.640 0.000 0.000 0.208 671 D C 0.795 177.098 176.300 0.006 0.000 0.971 671 D CA 1.476 55.489 54.000 0.022 0.000 0.867 671 D CB 0.182 40.993 40.800 0.018 0.000 0.929 671 D HN 0.570 nan 8.370 nan 0.000 0.492 672 R N -0.329 120.172 120.500 0.002 0.000 2.561 672 R HA 0.431 4.771 4.340 0.000 0.000 0.266 672 R C -1.888 174.404 176.300 -0.014 0.000 1.091 672 R CA -0.443 55.648 56.100 -0.016 0.000 0.927 672 R CB 1.273 31.565 30.300 -0.013 0.000 1.240 672 R HN -0.192 nan 8.270 nan 0.000 0.449 673 I N 5.052 125.594 120.570 -0.046 0.000 2.465 673 I HA 0.439 4.609 4.170 0.000 0.000 0.291 673 I C -0.421 175.666 176.117 -0.050 0.000 1.014 673 I CA -0.809 60.470 61.300 -0.035 0.000 1.093 673 I CB 2.150 40.112 38.000 -0.063 0.000 1.267 673 I HN 0.460 nan 8.210 nan 0.000 0.431 674 I N 6.289 126.856 120.570 -0.004 0.000 2.362 674 I HA 0.360 4.530 4.170 0.000 0.000 0.289 674 I C -0.579 175.560 176.117 0.036 0.000 0.994 674 I CA -0.794 60.503 61.300 -0.005 0.000 1.158 674 I CB 1.833 39.821 38.000 -0.020 0.000 1.315 674 I HN 0.189 nan 8.210 nan 0.000 0.451 675 V N 6.990 126.930 119.914 0.043 0.000 2.427 675 V HA 0.494 4.615 4.120 0.000 0.000 0.286 675 V C 0.181 176.309 176.094 0.058 0.000 1.034 675 V CA -0.538 61.817 62.300 0.091 0.000 0.893 675 V CB 1.417 33.325 31.823 0.142 0.000 0.982 675 V HN 0.614 nan 8.190 nan 0.000 0.452 676 M N 3.802 123.438 119.600 0.061 0.000 2.528 676 M HA 0.753 5.233 4.480 0.000 0.000 0.321 676 M C -0.875 175.457 176.300 0.054 0.000 1.153 676 M CA -0.644 54.682 55.300 0.043 0.000 0.951 676 M CB 2.281 34.899 32.600 0.030 0.000 1.705 676 M HN 0.714 nan 8.290 nan 0.000 0.451 677 E N 1.691 121.918 120.200 0.044 0.000 2.311 677 E HA 0.351 4.701 4.350 0.000 0.000 0.281 677 E C -1.230 175.391 176.600 0.036 0.000 0.905 677 E CA -0.359 56.068 56.400 0.044 0.000 0.778 677 E CB 1.238 30.965 29.700 0.045 0.000 1.240 677 E HN 0.596 nan 8.360 nan 0.000 0.410 678 K N 3.199 123.621 120.400 0.038 0.000 3.160 678 K HA -0.204 4.116 4.320 0.000 0.000 0.280 678 K C 0.542 177.165 176.600 0.039 0.000 1.154 678 K CA 0.740 57.048 56.287 0.035 0.000 0.822 678 K CB -1.775 30.741 32.500 0.027 0.000 1.239 678 K HN 1.202 nan 8.250 nan 0.000 0.489 679 G N 0.098 108.925 108.800 0.044 0.000 2.147 679 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 679 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 679 G C -0.262 174.657 174.900 0.031 0.000 1.005 679 G CA 0.895 46.023 45.100 0.047 0.000 0.713 679 G HN 0.337 nan 8.290 nan 0.000 0.515 680 K N -0.821 119.591 120.400 0.021 0.000 2.469 680 K HA 0.652 4.973 4.320 0.000 0.000 0.254 680 K C 0.068 176.670 176.600 0.004 0.000 0.939 680 K CA -1.085 55.208 56.287 0.010 0.000 0.812 680 K CB 1.976 34.486 32.500 0.016 0.000 1.301 680 K HN 0.120 nan 8.250 nan 0.000 0.433 681 I N 3.057 123.622 120.570 -0.010 0.000 2.436 681 I HA -0.028 4.143 4.170 0.000 0.000 0.289 681 I C 1.226 177.344 176.117 0.002 0.000 1.083 681 I CA -0.145 61.149 61.300 -0.010 0.000 1.372 681 I CB 0.662 38.645 38.000 -0.029 0.000 1.408 681 I HN 0.502 nan 8.210 nan 0.000 0.516 682 V N 1.438 121.360 119.914 0.014 0.000 3.523 682 V HA 0.360 4.480 4.120 0.000 0.000 0.255 682 V C 0.537 176.640 176.094 0.015 0.000 1.226 682 V CA 0.401 62.712 62.300 0.018 0.000 1.092 682 V CB -0.271 31.570 31.823 0.029 0.000 0.817 682 V HN 0.739 nan 8.190 nan 0.000 0.458 683 E N 0.066 120.274 120.200 0.013 0.000 2.366 683 E HA 0.651 5.001 4.350 0.000 0.000 0.278 683 E C -1.294 175.287 176.600 -0.030 0.000 0.923 683 E CA -0.476 55.922 56.400 -0.003 0.000 0.761 683 E CB 2.483 32.194 29.700 0.018 0.000 1.231 683 E HN 0.431 nan 8.360 nan 0.000 0.443 684 Q N 1.508 121.272 119.800 -0.060 0.000 2.327 684 Q HA 0.624 4.964 4.340 0.000 0.000 0.265 684 Q C -1.038 174.905 176.000 -0.095 0.000 0.993 684 Q CA -0.340 55.421 55.803 -0.070 0.000 0.885 684 Q CB 1.908 30.621 28.738 -0.041 0.000 1.379 684 Q HN 0.745 nan 8.270 nan 0.000 0.408 685 G N 2.320 111.051 108.800 -0.115 0.000 2.362 685 G HA2 0.025 3.985 3.960 0.000 0.000 0.288 685 G HA3 0.025 3.985 3.960 0.000 0.000 0.288 685 G C -1.597 173.219 174.900 -0.139 0.000 1.305 685 G CA -0.998 44.035 45.100 -0.111 0.000 0.910 685 G HN 0.513 nan 8.290 nan 0.000 0.518 686 K N -0.883 119.454 120.400 -0.104 0.000 2.219 686 K HA 0.271 4.591 4.320 0.000 0.000 0.258 686 K C 1.271 177.791 176.600 -0.134 0.000 1.008 686 K CA 0.012 56.252 56.287 -0.078 0.000 0.928 686 K CB 0.800 33.281 32.500 -0.032 0.000 0.983 686 K HN 0.702 nan 8.250 nan 0.000 0.484 687 H N 1.756 120.725 119.070 -0.168 0.000 2.353 687 H HA -0.152 4.404 4.556 0.000 0.000 0.298 687 H C 1.422 176.652 175.328 -0.164 0.000 1.103 687 H CA 1.920 57.854 56.048 -0.189 0.000 1.293 687 H CB 0.403 30.117 29.762 -0.081 0.000 1.372 687 H HN 0.377 nan 8.280 nan 0.000 0.501 688 K N 0.410 120.810 120.400 -0.001 0.000 2.057 688 K HA -0.147 4.174 4.320 0.000 0.000 0.207 688 K C 2.156 178.701 176.600 -0.092 0.000 1.049 688 K CA 1.714 57.984 56.287 -0.029 0.000 0.931 688 K CB -0.124 32.381 32.500 0.008 0.000 0.714 688 K HN 0.592 nan 8.250 nan 0.000 0.440 689 E N 0.548 120.684 120.200 -0.105 0.000 2.150 689 E HA -0.085 4.265 4.350 0.000 0.000 0.193 689 E C 2.004 178.520 176.600 -0.140 0.000 0.985 689 E CA 0.617 56.956 56.400 -0.103 0.000 0.814 689 E CB 0.011 29.657 29.700 -0.091 0.000 0.752 689 E HN 0.193 nan 8.360 nan 0.000 0.466 690 L N 0.062 121.137 121.223 -0.247 0.000 2.341 690 L HA -0.053 4.288 4.340 0.000 0.000 0.214 690 L C 1.737 178.528 176.870 -0.131 0.000 1.115 690 L CA 0.195 54.869 54.840 -0.276 0.000 0.820 690 L CB 0.134 41.780 42.059 -0.690 0.000 0.944 690 L HN 0.110 nan 8.230 nan 0.000 0.452 691 L N -1.300 119.818 121.223 -0.173 0.000 2.592 691 L HA 0.072 4.413 4.340 0.000 0.000 0.227 691 L C 2.293 179.136 176.870 -0.046 0.000 1.127 691 L CA 0.652 55.431 54.840 -0.101 0.000 0.884 691 L CB -0.029 41.904 42.059 -0.208 0.000 1.065 691 L HN 0.042 nan 8.230 nan 0.000 0.457 692 S N -1.099 114.571 115.700 -0.050 0.000 2.355 692 S HA -0.043 4.427 4.470 0.000 0.000 0.222 692 S C 0.871 175.467 174.600 -0.006 0.000 1.031 692 S CA 0.774 58.960 58.200 -0.024 0.000 0.993 692 S CB -0.095 63.087 63.200 -0.030 0.000 0.859 692 S HN 0.295 nan 8.310 nan 0.000 0.453 693 E N 1.612 121.809 120.200 -0.005 0.000 2.217 693 E HA 0.142 4.492 4.350 0.000 0.000 0.279 693 E C -1.883 174.738 176.600 0.035 0.000 1.068 693 E CA -2.038 54.370 56.400 0.014 0.000 0.882 693 E CB 1.195 30.903 29.700 0.013 0.000 1.039 693 E HN 0.140 nan 8.360 nan 0.000 0.418 694 P HA -0.099 nan 4.420 nan 0.000 0.217 694 P C 0.671 178.012 177.300 0.068 0.000 1.154 694 P CA 0.959 64.091 63.100 0.053 0.000 0.841 694 P CB 0.213 31.938 31.700 0.042 0.000 0.790 695 E N 0.138 120.370 120.200 0.053 0.000 2.437 695 E HA 0.100 4.451 4.350 0.000 0.000 0.189 695 E C 0.035 176.670 176.600 0.059 0.000 1.054 695 E CA -0.314 56.117 56.400 0.052 0.000 0.874 695 E CB -0.391 29.324 29.700 0.025 0.000 1.011 695 E HN 0.109 nan 8.360 nan 0.000 0.474 696 S N 0.389 116.135 115.700 0.077 0.000 2.572 696 S HA 0.013 4.483 4.470 0.000 0.000 0.279 696 S C 0.978 175.667 174.600 0.148 0.000 1.341 696 S CA -0.740 57.516 58.200 0.093 0.000 1.043 696 S CB 1.413 64.668 63.200 0.093 0.000 0.887 696 S HN 0.314 nan 8.310 nan 0.000 0.516 697 L N 1.908 123.218 121.223 0.146 0.000 2.131 697 L HA 0.005 4.345 4.340 0.000 0.000 0.210 697 L C 1.981 179.006 176.870 0.257 0.000 1.092 697 L CA 1.678 56.639 54.840 0.201 0.000 0.759 697 L CB -1.110 41.037 42.059 0.147 0.000 0.903 697 L HN 0.890 nan 8.230 nan 0.000 0.435 698 Y N -0.372 119.986 120.300 0.095 0.000 2.089 698 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 698 Y C 2.724 178.677 175.900 0.090 0.000 1.139 698 Y CA 2.058 60.198 58.100 0.065 0.000 1.123 698 Y CB -0.501 37.953 38.460 -0.009 0.000 0.980 698 Y HN 0.198 nan 8.280 nan 0.000 0.493 699 S N -0.460 115.368 115.700 0.212 0.000 2.402 699 S HA -0.264 4.206 4.470 0.000 0.000 0.233 699 S C 1.698 176.382 174.600 0.141 0.000 1.030 699 S CA 1.496 59.790 58.200 0.156 0.000 1.003 699 S CB -0.809 62.480 63.200 0.148 0.000 0.813 699 S HN 0.696 nan 8.310 nan 0.000 0.477 700 Y N 2.129 122.450 120.300 0.034 0.000 2.114 700 Y HA -0.074 4.476 4.550 0.000 0.000 0.284 700 Y C 1.802 177.689 175.900 -0.021 0.000 1.143 700 Y CA 1.392 59.499 58.100 0.011 0.000 1.135 700 Y CB -0.586 37.882 38.460 0.014 0.000 0.980 700 Y HN 0.152 nan 8.280 nan 0.000 0.499 701 L N -1.043 120.029 121.223 -0.252 0.000 2.141 701 L HA -0.204 4.136 4.340 0.000 0.000 0.209 701 L C 2.255 178.944 176.870 -0.303 0.000 1.094 701 L CA 1.480 56.095 54.840 -0.375 0.000 0.763 701 L CB -0.767 41.178 42.059 -0.190 0.000 0.908 701 L HN 0.307 nan 8.230 nan 0.000 0.437 702 Y N 0.696 120.758 120.300 -0.396 0.000 2.263 702 Y HA -0.242 4.308 4.550 0.000 0.000 0.292 702 Y C 2.821 178.608 175.900 -0.188 0.000 1.130 702 Y CA 1.508 59.417 58.100 -0.318 0.000 1.179 702 Y CB -0.118 38.134 38.460 -0.346 0.000 0.998 702 Y HN 0.162 nan 8.280 nan 0.000 0.532 703 Q N 0.907 120.606 119.800 -0.169 0.000 2.119 703 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 703 Q C 0.336 176.188 176.000 -0.247 0.000 0.972 703 Q CA 0.773 56.467 55.803 -0.182 0.000 0.847 703 Q CB -0.398 28.310 28.738 -0.050 0.000 0.903 703 Q HN 0.483 nan 8.270 nan 0.000 0.433 704 L N 2.514 123.553 121.223 -0.306 0.000 2.455 704 L HA -0.061 4.280 4.340 0.000 0.000 0.272 704 L C 0.727 177.456 176.870 -0.236 0.000 1.174 704 L CA 0.136 54.809 54.840 -0.279 0.000 0.869 704 L CB 0.371 42.206 42.059 -0.372 0.000 1.130 704 L HN 0.315 nan 8.230 nan 0.000 0.474 705 Q N 0.703 120.400 119.800 -0.171 0.000 2.243 705 Q HA -0.281 4.059 4.340 0.000 0.000 0.208 705 Q C 1.415 177.315 176.000 -0.165 0.000 0.722 705 Q CA 1.399 57.121 55.803 -0.135 0.000 1.420 705 Q CB -1.456 27.221 28.738 -0.101 0.000 1.787 705 Q HN 0.719 nan 8.270 nan 0.000 0.653 706 S N -0.225 115.324 115.700 -0.252 0.000 2.561 706 S HA 0.007 4.477 4.470 0.000 0.000 0.225 706 S C 0.366 174.848 174.600 -0.197 0.000 0.977 706 S CA 0.584 58.603 58.200 -0.301 0.000 0.926 706 S CB 0.059 62.920 63.200 -0.564 0.000 0.769 706 S HN 0.591 nan 8.310 nan 0.000 0.533 707 D N 0.000 120.310 120.400 -0.151 0.000 6.856 707 D HA 0.000 4.640 4.640 0.000 0.000 0.175 707 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 707 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683