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_B 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 0.000 176.298 176.300 -0.003 0.000 2.045 467 D CA 0.000 54.002 54.000 0.003 0.000 0.868 467 D CB 0.000 40.805 40.800 0.009 0.000 0.688 468 I N 2.582 123.153 120.570 0.002 0.000 2.379 468 I HA 0.221 4.355 4.170 -0.059 0.000 0.290 468 I C -0.325 175.775 176.117 -0.028 0.000 1.063 468 I CA 0.733 62.017 61.300 -0.027 0.000 1.351 468 I CB 0.875 38.878 38.000 0.004 0.000 1.410 468 I HN -0.103 nan 8.210 nan 0.000 0.505 469 T N 6.353 120.833 114.554 -0.124 0.000 2.807 469 T HA 0.523 4.838 4.350 -0.059 0.000 0.279 469 T C -0.542 174.013 174.700 -0.242 0.000 0.993 469 T CA -0.428 61.624 62.100 -0.080 0.000 0.970 469 T CB 0.916 69.754 68.868 -0.051 0.000 0.950 469 T HN 0.086 nan 8.240 nan 0.000 0.441 470 F N 2.548 122.501 119.950 0.005 0.000 2.427 470 F HA 0.535 5.027 4.527 -0.059 0.000 0.348 470 F C 0.805 176.610 175.800 0.009 0.000 1.125 470 F CA -0.899 57.105 58.000 0.007 0.000 0.989 470 F CB 1.399 40.401 39.000 0.004 0.000 1.165 470 F HN 0.194 nan 8.300 nan 0.000 0.442 471 R N 3.032 123.619 120.500 0.144 0.000 2.502 471 R HA 0.335 4.640 4.340 -0.059 0.000 0.300 471 R C -0.585 175.770 176.300 0.092 0.000 0.984 471 R CA -0.942 55.217 56.100 0.099 0.000 0.882 471 R CB 1.412 31.744 30.300 0.053 0.000 1.180 471 R HN 0.666 nan 8.270 nan 0.000 0.444 472 N N 1.793 120.545 118.700 0.086 0.000 2.735 472 N HA -0.177 4.528 4.740 -0.059 0.000 0.248 472 N C -0.542 175.021 175.510 0.089 0.000 1.083 472 N CA 0.814 53.907 53.050 0.072 0.000 0.703 472 N CB -0.800 37.718 38.487 0.052 0.000 1.005 472 N HN 0.520 nan 8.380 nan 0.000 0.550 473 I N 1.002 121.646 120.570 0.124 0.000 2.337 473 I HA 0.132 4.267 4.170 -0.059 0.000 0.291 473 I C 1.054 177.248 176.117 0.130 0.000 1.046 473 I CA 0.158 61.549 61.300 0.152 0.000 1.324 473 I CB 0.464 38.611 38.000 0.245 0.000 1.409 473 I HN -0.090 nan 8.210 nan 0.000 0.494 474 R N 5.835 126.410 120.500 0.123 0.000 2.338 474 R HA 0.469 4.773 4.340 -0.059 0.000 0.317 474 R C -1.384 175.019 176.300 0.171 0.000 0.968 474 R CA -0.652 55.516 56.100 0.113 0.000 0.849 474 R CB 2.103 32.440 30.300 0.062 0.000 1.128 474 R HN 0.373 nan 8.270 nan 0.000 0.448 475 F N 4.181 124.119 119.950 -0.020 0.000 2.539 475 F HA 0.430 4.922 4.527 -0.059 0.000 0.318 475 F C -0.681 175.054 175.800 -0.108 0.000 1.135 475 F CA -0.819 57.138 58.000 -0.073 0.000 0.915 475 F CB 1.102 40.041 39.000 -0.101 0.000 1.176 475 F HN 0.448 nan 8.300 nan 0.000 0.440 476 R N 3.931 123.890 120.500 -0.902 0.000 2.807 476 R HA 0.480 4.785 4.340 -0.059 0.000 0.276 476 R C -0.733 174.776 176.300 -1.319 0.000 0.979 476 R CA -0.651 54.977 56.100 -0.787 0.000 0.928 476 R CB 1.344 31.445 30.300 -0.333 0.000 1.191 476 R HN 0.639 nan 8.270 nan 0.000 0.471 477 Y N 1.264 121.120 120.300 -0.740 0.000 2.196 477 Y HA 0.059 4.574 4.550 -0.059 0.000 0.265 477 Y C 0.709 176.418 175.900 -0.318 0.000 1.076 477 Y CA 1.204 58.979 58.100 -0.542 0.000 1.070 477 Y CB -0.135 38.153 38.460 -0.287 0.000 1.009 477 Y HN 0.405 nan 8.280 nan 0.000 0.473 478 K N 0.353 120.751 120.400 -0.004 0.000 2.180 478 K HA 0.068 4.353 4.320 -0.059 0.000 0.251 478 K C -1.857 174.705 176.600 -0.063 0.000 1.014 478 K CA -1.256 55.019 56.287 -0.020 0.000 0.913 478 K CB 0.136 32.635 32.500 -0.002 0.000 1.008 478 K HN -0.108 nan 8.250 nan 0.000 0.490 479 P HA -0.084 nan 4.420 nan 0.000 0.225 479 P C -0.295 176.983 177.300 -0.036 0.000 1.148 479 P CA 1.122 64.197 63.100 -0.042 0.000 0.779 479 P CB 0.316 32.004 31.700 -0.019 0.000 0.780 480 D N -1.820 118.563 120.400 -0.027 0.000 2.363 480 D HA 0.070 4.675 4.640 -0.059 0.000 0.214 480 D C 0.352 176.638 176.300 -0.023 0.000 1.093 480 D CA 0.245 54.232 54.000 -0.021 0.000 0.837 480 D CB -0.080 40.713 40.800 -0.013 0.000 0.948 480 D HN -0.005 nan 8.370 nan 0.000 0.507 481 S N 1.019 116.699 115.700 -0.032 0.000 2.580 481 S HA 0.316 4.751 4.470 -0.059 0.000 0.274 481 S C -2.359 172.224 174.600 -0.029 0.000 1.329 481 S CA -1.159 57.026 58.200 -0.024 0.000 1.036 481 S CB 0.856 64.045 63.200 -0.019 0.000 0.919 481 S HN -0.156 nan 8.310 nan 0.000 0.515 482 P HA 0.099 nan 4.420 nan 0.000 0.269 482 P C -0.998 176.294 177.300 -0.013 0.000 1.215 482 P CA -0.451 62.645 63.100 -0.005 0.000 0.780 482 P CB 0.264 31.970 31.700 0.011 0.000 0.898 483 V N 3.818 123.724 119.914 -0.013 0.000 2.493 483 V HA -0.040 4.045 4.120 -0.059 0.000 0.292 483 V C 1.584 177.692 176.094 0.024 0.000 1.016 483 V CA 0.969 63.261 62.300 -0.012 0.000 1.097 483 V CB -0.319 31.503 31.823 -0.001 0.000 0.947 483 V HN 0.512 nan 8.190 nan 0.000 0.479 484 I N 4.411 125.009 120.570 0.046 0.000 3.790 484 I HA 0.214 4.349 4.170 -0.059 0.000 0.305 484 I C 0.310 176.495 176.117 0.113 0.000 1.253 484 I CA 0.620 61.984 61.300 0.107 0.000 1.355 484 I CB 0.472 38.587 38.000 0.191 0.000 1.137 484 I HN 0.406 nan 8.210 nan 0.000 0.435 485 L N 1.570 122.867 121.223 0.123 0.000 2.442 485 L HA 0.358 4.662 4.340 -0.059 0.000 0.261 485 L C -1.042 175.875 176.870 0.079 0.000 1.000 485 L CA -0.404 54.495 54.840 0.098 0.000 0.882 485 L CB 1.268 43.398 42.059 0.118 0.000 1.207 485 L HN -0.035 nan 8.230 nan 0.000 0.443 486 D N 4.699 125.129 120.400 0.050 0.000 2.359 486 D HA 0.041 4.646 4.640 -0.059 0.000 0.230 486 D C 0.376 176.698 176.300 0.037 0.000 1.118 486 D CA 0.023 54.048 54.000 0.041 0.000 0.844 486 D CB 0.781 41.599 40.800 0.029 0.000 1.059 486 D HN 0.474 nan 8.370 nan 0.000 0.493 487 N N 3.498 122.226 118.700 0.047 0.000 2.688 487 N HA -0.217 4.487 4.740 -0.059 0.000 0.258 487 N C -0.167 175.367 175.510 0.040 0.000 1.016 487 N CA 0.285 53.363 53.050 0.046 0.000 0.747 487 N CB -0.873 37.635 38.487 0.035 0.000 0.895 487 N HN 0.632 nan 8.380 nan 0.000 0.543 488 I N 0.234 120.829 120.570 0.043 0.000 2.519 488 I HA 0.175 4.309 4.170 -0.059 0.000 0.287 488 I C -0.425 175.727 176.117 0.059 0.000 1.047 488 I CA -0.252 61.056 61.300 0.013 0.000 1.381 488 I CB 0.502 38.463 38.000 -0.065 0.000 1.417 488 I HN 0.128 nan 8.210 nan 0.000 0.540 489 N N 7.965 126.690 118.700 0.041 0.000 2.410 489 N HA 0.540 5.245 4.740 -0.059 0.000 0.287 489 N C -1.624 173.927 175.510 0.069 0.000 1.044 489 N CA -0.449 52.650 53.050 0.081 0.000 0.881 489 N CB 2.555 41.076 38.487 0.058 0.000 1.405 489 N HN 0.478 nan 8.380 nan 0.000 0.490 490 L N 0.899 122.210 121.223 0.147 0.000 2.505 490 L HA 0.516 4.820 4.340 -0.059 0.000 0.259 490 L C -1.331 175.661 176.870 0.203 0.000 0.952 490 L CA -0.191 54.730 54.840 0.136 0.000 0.840 490 L CB 2.273 44.359 42.059 0.045 0.000 1.358 490 L HN 0.361 nan 8.230 nan 0.000 0.409 491 S N 4.876 120.650 115.700 0.123 0.000 2.733 491 S HA 0.759 5.194 4.470 -0.059 0.000 0.294 491 S C -0.893 173.753 174.600 0.075 0.000 1.149 491 S CA -0.306 57.953 58.200 0.098 0.000 1.034 491 S CB 1.004 64.238 63.200 0.057 0.000 1.015 491 S HN 0.473 nan 8.310 nan 0.000 0.486 492 I N 3.745 124.364 120.570 0.081 0.000 2.474 492 I HA 0.470 4.605 4.170 -0.059 0.000 0.294 492 I C -0.065 176.071 176.117 0.031 0.000 1.005 492 I CA -0.794 60.538 61.300 0.053 0.000 1.113 492 I CB 1.844 39.885 38.000 0.069 0.000 1.289 492 I HN 0.482 nan 8.210 nan 0.000 0.436 493 K N 4.039 124.449 120.400 0.016 0.000 2.166 493 K HA 0.569 4.853 4.320 -0.059 0.000 0.245 493 K C -0.696 175.904 176.600 -0.001 0.000 0.967 493 K CA -1.012 55.279 56.287 0.007 0.000 0.863 493 K CB 1.193 33.695 32.500 0.004 0.000 1.107 493 K HN 0.286 nan 8.250 nan 0.000 0.436 494 Q N 0.371 120.169 119.800 -0.003 0.000 2.269 494 Q HA 0.153 4.458 4.340 -0.059 0.000 0.300 494 Q C 0.845 176.834 176.000 -0.018 0.000 1.070 494 Q CA 2.462 58.259 55.803 -0.011 0.000 0.957 494 Q CB 0.414 29.148 28.738 -0.006 0.000 1.131 494 Q HN 0.982 nan 8.270 nan 0.000 0.377 495 G N 2.387 111.170 108.800 -0.029 0.000 2.176 495 G HA2 -0.267 3.658 3.960 -0.059 0.000 0.232 495 G HA3 -0.267 3.658 3.960 -0.059 0.000 0.232 495 G C -0.006 174.872 174.900 -0.038 0.000 0.986 495 G CA -0.026 45.050 45.100 -0.039 0.000 0.643 495 G HN 0.540 nan 8.290 nan 0.000 0.522 496 E N 0.014 120.196 120.200 -0.030 0.000 2.266 496 E HA 0.539 4.854 4.350 -0.059 0.000 0.277 496 E C -0.178 176.399 176.600 -0.038 0.000 1.018 496 E CA -0.589 55.795 56.400 -0.026 0.000 0.840 496 E CB 1.666 31.359 29.700 -0.013 0.000 1.082 496 E HN 0.083 nan 8.360 nan 0.000 0.395 497 V N 5.573 125.464 119.914 -0.037 0.000 2.398 497 V HA 0.308 4.393 4.120 -0.059 0.000 0.286 497 V C -0.213 175.863 176.094 -0.030 0.000 1.026 497 V CA -0.595 61.675 62.300 -0.050 0.000 0.868 497 V CB 1.133 32.923 31.823 -0.054 0.000 0.982 497 V HN 0.558 nan 8.190 nan 0.000 0.443 498 I N 4.105 124.657 120.570 -0.030 0.000 2.436 498 I HA 0.534 4.668 4.170 -0.059 0.000 0.289 498 I C 0.612 176.731 176.117 0.004 0.000 1.010 498 I CA -0.049 61.246 61.300 -0.008 0.000 1.098 498 I CB 1.749 39.749 38.000 -0.000 0.000 1.266 498 I HN 0.694 nan 8.210 nan 0.000 0.434 499 G N 6.825 115.638 108.800 0.023 0.000 2.371 499 G HA2 0.753 4.678 3.960 -0.059 0.000 0.326 499 G HA3 0.753 4.678 3.960 -0.059 0.000 0.326 499 G C -0.724 174.210 174.900 0.055 0.000 1.127 499 G CA -0.394 44.737 45.100 0.051 0.000 0.885 499 G HN 0.485 nan 8.290 nan 0.000 0.477 500 I N 1.814 122.425 120.570 0.068 0.000 2.478 500 I HA 0.391 4.525 4.170 -0.059 0.000 0.287 500 I C -0.151 176.019 176.117 0.087 0.000 1.042 500 I CA -0.949 60.388 61.300 0.063 0.000 1.067 500 I CB 2.031 40.054 38.000 0.039 0.000 1.233 500 I HN 0.421 nan 8.210 nan 0.000 0.431 501 V N 2.461 122.438 119.914 0.105 0.000 3.141 501 V HA 1.132 5.216 4.120 -0.059 0.000 0.312 501 V C -0.129 176.025 176.094 0.099 0.000 1.157 501 V CA -0.586 61.781 62.300 0.111 0.000 1.041 501 V CB 1.714 33.624 31.823 0.146 0.000 1.071 501 V HN 1.002 nan 8.190 nan 0.000 0.441 502 G N 0.655 109.507 108.800 0.087 0.000 2.345 502 G HA2 0.281 4.206 3.960 -0.059 0.000 0.310 502 G HA3 0.281 4.206 3.960 -0.059 0.000 0.310 502 G C -1.045 173.896 174.900 0.068 0.000 1.476 502 G CA -0.972 44.176 45.100 0.080 0.000 0.978 502 G HN 0.974 nan 8.290 nan 0.000 0.656 503 R N -0.129 120.412 120.500 0.068 0.000 2.861 503 R HA 0.421 4.726 4.340 -0.059 0.000 0.268 503 R C 1.238 177.569 176.300 0.052 0.000 1.027 503 R CA 0.475 56.611 56.100 0.060 0.000 1.163 503 R CB 0.344 30.681 30.300 0.063 0.000 1.060 503 R HN 0.644 nan 8.270 nan 0.000 0.483 504 S N 0.260 115.987 115.700 0.045 0.000 2.546 504 S HA 0.193 4.627 4.470 -0.059 0.000 0.290 504 S C 1.171 175.796 174.600 0.042 0.000 1.290 504 S CA 0.846 59.071 58.200 0.042 0.000 1.069 504 S CB 0.143 63.362 63.200 0.033 0.000 0.846 504 S HN 0.803 nan 8.310 nan 0.000 0.495 505 G N 3.140 111.968 108.800 0.047 0.000 2.176 505 G HA2 -0.321 3.603 3.960 -0.059 0.000 0.253 505 G HA3 -0.321 3.603 3.960 -0.059 0.000 0.253 505 G C 1.028 175.963 174.900 0.057 0.000 0.979 505 G CA 0.921 46.051 45.100 0.050 0.000 0.641 505 G HN 1.571 nan 8.290 nan 0.000 0.530 506 S N -0.514 115.219 115.700 0.056 0.000 2.423 506 S HA 0.362 4.797 4.470 -0.059 0.000 0.231 506 S C 2.127 176.762 174.600 0.057 0.000 1.014 506 S CA 1.713 59.945 58.200 0.054 0.000 0.965 506 S CB 0.058 63.290 63.200 0.053 0.000 0.785 506 S HN 2.394 nan 8.310 nan 0.000 0.495 507 G N 0.747 109.587 108.800 0.067 0.000 2.155 507 G HA2 -0.143 3.782 3.960 -0.059 0.000 0.130 507 G HA3 -0.143 3.782 3.960 -0.059 0.000 0.130 507 G C 0.575 175.508 174.900 0.056 0.000 1.027 507 G CA 0.098 45.243 45.100 0.074 0.000 0.705 507 G HN 0.449 nan 8.290 nan 0.000 0.496 508 K N 0.672 121.107 120.400 0.058 0.000 1.973 508 K HA -0.002 4.283 4.320 -0.059 0.000 0.210 508 K C 2.565 179.203 176.600 0.063 0.000 1.045 508 K CA 1.703 58.020 56.287 0.048 0.000 0.937 508 K CB -0.324 32.211 32.500 0.058 0.000 0.721 508 K HN 0.228 nan 8.250 nan 0.000 0.438 509 S N 0.852 116.608 115.700 0.093 0.000 2.383 509 S HA -0.126 4.308 4.470 -0.059 0.000 0.229 509 S C 2.038 176.727 174.600 0.148 0.000 1.030 509 S CA 1.680 59.955 58.200 0.125 0.000 1.002 509 S CB -0.428 62.855 63.200 0.139 0.000 0.829 509 S HN 0.335 nan 8.310 nan 0.000 0.467 510 T N 2.299 116.941 114.554 0.147 0.000 2.833 510 T HA -0.006 4.309 4.350 -0.059 0.000 0.269 510 T C 1.687 176.381 174.700 -0.009 0.000 1.054 510 T CA 0.828 63.001 62.100 0.122 0.000 1.135 510 T CB -0.332 68.633 68.868 0.161 0.000 0.869 510 T HN 0.172 nan 8.240 nan 0.000 0.466 511 L N 1.385 122.601 121.223 -0.012 0.000 2.201 511 L HA -0.052 4.253 4.340 -0.059 0.000 0.212 511 L C 2.713 179.608 176.870 0.042 0.000 1.105 511 L CA 1.512 56.308 54.840 -0.074 0.000 0.775 511 L CB -0.521 41.437 42.059 -0.168 0.000 0.913 511 L HN 0.401 nan 8.230 nan 0.000 0.440 512 T N -4.930 109.667 114.554 0.073 0.000 3.054 512 T HA -0.074 4.241 4.350 -0.059 0.000 0.259 512 T C 1.834 176.590 174.700 0.093 0.000 1.092 512 T CA 0.473 62.635 62.100 0.102 0.000 1.121 512 T CB -0.186 68.740 68.868 0.098 0.000 0.912 512 T HN 0.226 nan 8.240 nan 0.000 0.489 513 K N 0.692 121.170 120.400 0.130 0.000 2.288 513 K HA 0.245 4.530 4.320 -0.059 0.000 0.201 513 K C 1.988 178.612 176.600 0.040 0.000 1.048 513 K CA 0.603 57.006 56.287 0.193 0.000 0.956 513 K CB -0.213 32.587 32.500 0.499 0.000 0.746 513 K HN 0.376 nan 8.250 nan 0.000 0.461 514 L N 0.769 121.996 121.223 0.006 0.000 2.240 514 L HA -0.095 4.210 4.340 -0.059 0.000 0.211 514 L C 1.953 178.793 176.870 -0.051 0.000 1.106 514 L CA 0.360 55.181 54.840 -0.030 0.000 0.793 514 L CB -0.345 41.730 42.059 0.027 0.000 0.927 514 L HN 0.135 nan 8.230 nan 0.000 0.446 515 I N -0.049 120.509 120.570 -0.020 0.000 2.394 515 I HA -0.231 3.903 4.170 -0.059 0.000 0.251 515 I C 2.183 178.202 176.117 -0.164 0.000 1.136 515 I CA 1.450 62.704 61.300 -0.078 0.000 1.425 515 I CB -0.921 37.071 38.000 -0.013 0.000 1.079 515 I HN 0.404 nan 8.210 nan 0.000 0.425 516 Q N 0.079 119.720 119.800 -0.265 0.000 2.425 516 Q HA 0.056 4.361 4.340 -0.059 0.000 0.204 516 Q C 0.423 176.136 176.000 -0.480 0.000 0.933 516 Q CA -0.206 55.298 55.803 -0.498 0.000 0.939 516 Q CB 0.251 28.407 28.738 -0.970 0.000 1.044 516 Q HN 0.172 nan 8.270 nan 0.000 0.513 517 R N 0.058 120.390 120.500 -0.280 0.000 3.322 517 R HA -0.215 4.090 4.340 -0.059 0.000 0.253 517 R C -0.438 175.756 176.300 -0.176 0.000 0.987 517 R CA 0.207 56.215 56.100 -0.152 0.000 0.666 517 R CB -1.625 28.632 30.300 -0.071 0.000 1.072 517 R HN 0.280 nan 8.270 nan 0.000 0.447 518 F N -0.514 119.253 119.950 -0.305 0.000 2.216 518 F HA -0.073 4.417 4.527 -0.060 0.000 0.300 518 F C 0.996 176.331 175.800 -0.776 0.000 1.085 518 F CA 1.373 58.974 58.000 -0.664 0.000 1.326 518 F CB -0.151 38.195 39.000 -1.090 0.000 1.027 518 F HN 0.232 nan 8.300 nan 0.000 0.497 519 Y N -1.667 118.796 120.300 0.271 0.000 2.597 519 Y HA 0.527 5.041 4.550 -0.060 0.000 0.340 519 Y C -0.273 175.743 175.900 0.193 0.000 1.097 519 Y CA -2.682 55.579 58.100 0.268 0.000 1.037 519 Y CB 0.750 39.475 38.460 0.442 0.000 1.305 519 Y HN -0.199 nan 8.280 nan 0.000 0.463 520 I N -0.065 120.735 120.570 0.383 0.000 2.525 520 I HA 0.783 4.918 4.170 -0.059 0.000 0.301 520 I C -2.782 173.544 176.117 0.348 0.000 0.992 520 I CA -2.437 59.022 61.300 0.264 0.000 1.162 520 I CB 1.550 39.647 38.000 0.161 0.000 1.332 520 I HN 0.264 nan 8.210 nan 0.000 0.458 521 P HA 0.167 nan 4.420 nan 0.000 0.278 521 P C 0.044 177.449 177.300 0.175 0.000 1.238 521 P CA -0.434 62.859 63.100 0.322 0.000 0.794 521 P CB 0.727 32.564 31.700 0.229 0.000 0.955 522 E N 1.008 121.281 120.200 0.122 0.000 2.285 522 E HA -0.055 4.260 4.350 -0.059 0.000 0.194 522 E C 0.013 176.648 176.600 0.058 0.000 0.997 522 E CA 0.608 57.044 56.400 0.059 0.000 0.845 522 E CB -0.034 29.671 29.700 0.009 0.000 0.782 522 E HN 0.303 nan 8.360 nan 0.000 0.491 523 N N 0.361 119.107 118.700 0.076 0.000 2.240 523 N HA 0.373 5.078 4.740 -0.059 0.000 0.302 523 N C -0.072 175.484 175.510 0.077 0.000 1.106 523 N CA 0.487 53.576 53.050 0.064 0.000 0.778 523 N CB 2.021 40.541 38.487 0.055 0.000 1.431 523 N HN 0.278 nan 8.380 nan 0.000 0.479 524 G N 1.144 109.979 108.800 0.059 0.000 2.750 524 G HA2 -0.223 3.702 3.960 -0.059 0.000 0.228 524 G HA3 -0.223 3.702 3.960 -0.059 0.000 0.228 524 G C -1.161 173.767 174.900 0.047 0.000 1.367 524 G CA -0.351 44.783 45.100 0.056 0.000 0.871 524 G HN 0.562 nan 8.290 nan 0.000 0.560 525 Q N -1.920 117.897 119.800 0.028 0.000 2.451 525 Q HA 0.696 5.000 4.340 -0.059 0.000 0.281 525 Q C -0.469 175.492 176.000 -0.066 0.000 1.099 525 Q CA -0.809 54.991 55.803 -0.005 0.000 0.806 525 Q CB 2.669 31.398 28.738 -0.014 0.000 1.419 525 Q HN 0.780 nan 8.270 nan 0.000 0.427 526 V N 2.276 122.118 119.914 -0.120 0.000 2.398 526 V HA 0.508 4.593 4.120 -0.059 0.000 0.286 526 V C -1.049 174.930 176.094 -0.193 0.000 1.026 526 V CA -0.643 61.482 62.300 -0.292 0.000 0.868 526 V CB 0.954 32.560 31.823 -0.362 0.000 0.982 526 V HN 0.521 nan 8.190 nan 0.000 0.443 527 L N 6.305 127.402 121.223 -0.209 0.000 2.333 527 L HA 0.608 4.913 4.340 -0.059 0.000 0.280 527 L C -0.421 176.408 176.870 -0.069 0.000 1.004 527 L CA -0.011 54.773 54.840 -0.094 0.000 0.820 527 L CB 1.771 43.785 42.059 -0.074 0.000 1.247 527 L HN 0.452 nan 8.230 nan 0.000 0.416 528 I N 2.853 123.448 120.570 0.040 0.000 2.362 528 I HA 0.211 4.346 4.170 -0.059 0.000 0.289 528 I C 0.201 176.426 176.117 0.180 0.000 0.994 528 I CA -0.497 60.864 61.300 0.101 0.000 1.158 528 I CB 1.353 39.445 38.000 0.153 0.000 1.315 528 I HN 0.731 nan 8.210 nan 0.000 0.451 529 D N 5.615 126.076 120.400 0.101 0.000 2.704 529 D HA -0.234 4.371 4.640 -0.059 0.000 0.232 529 D C 1.115 177.387 176.300 -0.048 0.000 1.183 529 D CA 1.286 55.331 54.000 0.075 0.000 0.647 529 D CB -0.186 40.714 40.800 0.168 0.000 1.013 529 D HN 1.143 nan 8.370 nan 0.000 0.415 530 G N 0.467 109.212 108.800 -0.093 0.000 2.363 530 G HA2 -0.349 3.575 3.960 -0.059 0.000 0.238 530 G HA3 -0.349 3.575 3.960 -0.059 0.000 0.238 530 G C 0.198 174.966 174.900 -0.220 0.000 1.062 530 G CA 0.512 45.492 45.100 -0.201 0.000 0.629 530 G HN 0.671 nan 8.290 nan 0.000 0.514 531 H N 1.941 120.996 119.070 -0.025 0.000 2.819 531 H HA 0.473 4.993 4.556 -0.059 0.000 0.303 531 H C 0.122 175.427 175.328 -0.039 0.000 1.058 531 H CA 0.013 56.024 56.048 -0.062 0.000 1.471 531 H CB 0.989 30.672 29.762 -0.132 0.000 1.480 531 H HN 0.233 nan 8.280 nan 0.000 0.517 532 D N 2.739 123.168 120.400 0.049 0.000 2.414 532 D HA -0.039 4.565 4.640 -0.059 0.000 0.242 532 D C 0.966 177.286 176.300 0.034 0.000 1.129 532 D CA 0.017 54.029 54.000 0.020 0.000 0.885 532 D CB 1.028 41.828 40.800 -0.000 0.000 1.198 532 D HN 0.525 nan 8.370 nan 0.000 0.437 533 L N 2.707 123.946 121.223 0.026 0.000 2.376 533 L HA -0.020 4.285 4.340 -0.059 0.000 0.219 533 L C 2.130 179.017 176.870 0.028 0.000 1.133 533 L CA 0.603 55.468 54.840 0.041 0.000 0.816 533 L CB -0.324 41.748 42.059 0.021 0.000 0.933 533 L HN 0.416 nan 8.230 nan 0.000 0.449 534 A N 0.117 122.949 122.820 0.019 0.000 2.168 534 A HA -0.064 4.221 4.320 -0.059 0.000 0.215 534 A C 2.173 179.759 177.584 0.005 0.000 1.152 534 A CA 0.883 52.932 52.037 0.019 0.000 0.716 534 A CB -0.190 18.823 19.000 0.022 0.000 0.794 534 A HN 0.458 nan 8.150 nan 0.000 0.465 535 L N -1.839 119.379 121.223 -0.008 0.000 2.425 535 L HA 0.512 4.816 4.340 -0.059 0.000 0.215 535 L C 1.306 178.131 176.870 -0.075 0.000 1.065 535 L CA 0.739 55.559 54.840 -0.034 0.000 0.842 535 L CB -0.112 41.929 42.059 -0.030 0.000 1.033 535 L HN 0.205 nan 8.230 nan 0.000 0.474 536 A N 0.636 123.404 122.820 -0.086 0.000 2.366 536 A HA 0.072 4.357 4.320 -0.059 0.000 0.249 536 A C -0.342 177.202 177.584 -0.067 0.000 1.084 536 A CA -0.117 51.816 52.037 -0.174 0.000 0.794 536 A CB -0.084 18.839 19.000 -0.128 0.000 1.034 536 A HN 0.417 nan 8.150 nan 0.000 0.491 537 D N 1.218 121.565 120.400 -0.088 0.000 2.383 537 D HA 0.169 4.774 4.640 -0.059 0.000 0.252 537 D C -1.739 174.650 176.300 0.148 0.000 1.166 537 D CA -1.407 52.608 54.000 0.025 0.000 0.879 537 D CB 1.175 41.977 40.800 0.004 0.000 1.164 537 D HN 0.102 nan 8.370 nan 0.000 0.462 538 P HA -0.048 nan 4.420 nan 0.000 0.219 538 P C 0.697 178.044 177.300 0.078 0.000 1.150 538 P CA 1.051 64.201 63.100 0.083 0.000 0.814 538 P CB 0.236 31.965 31.700 0.049 0.000 0.787 539 N N -1.555 117.196 118.700 0.085 0.000 2.120 539 N HA -0.189 4.516 4.740 -0.059 0.000 0.188 539 N C 1.614 177.175 175.510 0.084 0.000 1.024 539 N CA 0.757 53.846 53.050 0.066 0.000 0.852 539 N CB -0.599 37.925 38.487 0.062 0.000 1.003 539 N HN 0.190 nan 8.380 nan 0.000 0.424 540 W N 1.747 123.015 121.300 -0.054 0.000 2.358 540 W HA -0.101 4.525 4.660 -0.057 0.000 0.303 540 W C 1.927 178.403 176.519 -0.073 0.000 1.208 540 W CA 0.727 58.032 57.345 -0.067 0.000 1.274 540 W CB -0.387 29.018 29.460 -0.091 0.000 1.138 540 W HN 0.036 nan 8.180 nan 0.000 0.515 541 L N 1.529 122.777 121.223 0.042 0.000 2.056 541 L HA -0.053 4.252 4.340 -0.059 0.000 0.207 541 L C 2.503 179.213 176.870 -0.267 0.000 1.078 541 L CA 1.935 56.652 54.840 -0.205 0.000 0.749 541 L CB -0.940 41.138 42.059 0.031 0.000 0.901 541 L HN -0.057 nan 8.230 nan 0.000 0.433 542 R N -0.777 119.630 120.500 -0.155 0.000 2.120 542 R HA -0.114 4.191 4.340 -0.059 0.000 0.234 542 R C 2.261 178.463 176.300 -0.164 0.000 1.123 542 R CA 1.348 57.364 56.100 -0.139 0.000 0.975 542 R CB -0.255 30.005 30.300 -0.067 0.000 0.866 542 R HN 0.375 nan 8.270 nan 0.000 0.446 543 R N -0.186 120.190 120.500 -0.206 0.000 2.189 543 R HA -0.109 4.196 4.340 -0.059 0.000 0.218 543 R C 2.041 178.163 176.300 -0.296 0.000 1.074 543 R CA 0.888 56.858 56.100 -0.217 0.000 0.991 543 R CB 0.020 30.192 30.300 -0.212 0.000 0.883 543 R HN 0.083 nan 8.270 nan 0.000 0.457 544 Q N -0.285 119.258 119.800 -0.428 0.000 2.123 544 Q HA 0.063 4.368 4.340 -0.059 0.000 0.196 544 Q C -0.321 175.516 176.000 -0.272 0.000 0.958 544 Q CA 0.806 56.331 55.803 -0.462 0.000 0.841 544 Q CB 0.901 29.197 28.738 -0.737 0.000 0.915 544 Q HN -0.005 nan 8.270 nan 0.000 0.455 545 V N 0.654 120.433 119.914 -0.225 0.000 2.409 545 V HA 0.696 4.781 4.120 -0.059 0.000 0.291 545 V C -0.021 176.015 176.094 -0.096 0.000 1.020 545 V CA -0.588 61.623 62.300 -0.148 0.000 0.848 545 V CB 1.250 32.979 31.823 -0.156 0.000 0.990 545 V HN 0.193 nan 8.190 nan 0.000 0.430 546 G N 3.476 112.248 108.800 -0.047 0.000 2.368 546 G HA2 0.621 4.546 3.960 -0.059 0.000 0.320 546 G HA3 0.621 4.546 3.960 -0.059 0.000 0.320 546 G C -1.023 173.906 174.900 0.048 0.000 1.158 546 G CA -0.432 44.668 45.100 0.001 0.000 0.912 546 G HN 0.538 nan 8.290 nan 0.000 0.456 547 V N 2.523 122.474 119.914 0.062 0.000 2.495 547 V HA 0.455 4.540 4.120 -0.059 0.000 0.298 547 V C -0.207 175.946 176.094 0.097 0.000 1.031 547 V CA -0.732 61.627 62.300 0.100 0.000 0.871 547 V CB 1.810 33.693 31.823 0.099 0.000 0.988 547 V HN 0.527 nan 8.190 nan 0.000 0.432 548 V N 6.397 126.380 119.914 0.115 0.000 2.357 548 V HA 0.474 4.559 4.120 -0.059 0.000 0.284 548 V C 0.046 176.142 176.094 0.003 0.000 1.018 548 V CA -0.337 61.970 62.300 0.012 0.000 0.841 548 V CB 1.306 33.043 31.823 -0.143 0.000 0.991 548 V HN 0.641 nan 8.190 nan 0.000 0.437 549 L N 3.497 124.722 121.223 0.003 0.000 2.472 549 L HA 0.376 4.681 4.340 -0.059 0.000 0.256 549 L C 1.674 178.531 176.870 -0.023 0.000 1.111 549 L CA -0.544 54.304 54.840 0.014 0.000 0.800 549 L CB 0.739 42.819 42.059 0.034 0.000 1.286 549 L HN 0.630 nan 8.230 nan 0.000 0.479 550 Q N -0.676 119.119 119.800 -0.008 0.000 2.124 550 Q HA -0.073 4.231 4.340 -0.059 0.000 0.202 550 Q C -0.274 175.709 176.000 -0.028 0.000 0.977 550 Q CA 0.974 56.764 55.803 -0.021 0.000 0.850 550 Q CB -0.023 28.712 28.738 -0.004 0.000 0.901 550 Q HN 0.428 nan 8.270 nan 0.000 0.429 551 D N 0.384 120.774 120.400 -0.017 0.000 2.362 551 D HA 0.333 4.937 4.640 -0.059 0.000 0.247 551 D C -1.377 174.914 176.300 -0.015 0.000 1.050 551 D CA -0.502 53.487 54.000 -0.018 0.000 0.839 551 D CB 1.137 41.930 40.800 -0.012 0.000 1.283 551 D HN -0.003 nan 8.370 nan 0.000 0.477 552 N N 1.324 120.013 118.700 -0.018 0.000 2.430 552 N HA 0.323 5.028 4.740 -0.059 0.000 0.290 552 N C -1.156 174.350 175.510 -0.007 0.000 1.063 552 N CA -0.631 52.412 53.050 -0.011 0.000 0.883 552 N CB 2.292 40.770 38.487 -0.015 0.000 1.465 552 N HN -0.006 nan 8.380 nan 0.000 0.493 553 V N 2.728 122.641 119.914 -0.001 0.000 2.498 553 V HA 0.369 4.454 4.120 -0.059 0.000 0.279 553 V C 0.151 176.249 176.094 0.005 0.000 1.048 553 V CA -0.544 61.756 62.300 0.000 0.000 0.967 553 V CB 0.702 32.526 31.823 0.001 0.000 0.988 553 V HN 0.489 nan 8.190 nan 0.000 0.473 554 L N 4.915 126.142 121.223 0.007 0.000 2.334 554 L HA 0.542 4.847 4.340 -0.059 0.000 0.275 554 L C -0.205 176.672 176.870 0.012 0.000 1.036 554 L CA -0.683 54.164 54.840 0.013 0.000 0.807 554 L CB 1.605 43.674 42.059 0.017 0.000 1.231 554 L HN 0.442 nan 8.230 nan 0.000 0.438 555 L N 2.399 123.631 121.223 0.015 0.000 2.426 555 L HA 0.089 4.393 4.340 -0.059 0.000 0.271 555 L C 0.670 177.548 176.870 0.014 0.000 1.169 555 L CA -0.500 54.348 54.840 0.014 0.000 0.836 555 L CB 0.189 42.257 42.059 0.016 0.000 1.112 555 L HN 0.642 nan 8.230 nan 0.000 0.465 556 N N 3.989 122.696 118.700 0.012 0.000 3.127 556 N HA 0.040 4.744 4.740 -0.059 0.000 0.317 556 N C -0.308 175.210 175.510 0.013 0.000 1.242 556 N CA -0.132 52.925 53.050 0.011 0.000 1.203 556 N CB -0.421 38.070 38.487 0.008 0.000 1.462 556 N HN 0.681 nan 8.380 nan 0.000 0.546 557 R N -1.697 118.812 120.500 0.016 0.000 3.041 557 R HA 0.516 4.821 4.340 -0.059 0.000 0.254 557 R C -0.335 175.979 176.300 0.022 0.000 1.244 557 R CA -0.956 55.155 56.100 0.018 0.000 1.023 557 R CB -0.118 30.194 30.300 0.019 0.000 1.332 557 R HN 0.085 nan 8.270 nan 0.000 0.463 558 S N -0.434 115.282 115.700 0.026 0.000 2.589 558 S HA 0.136 4.571 4.470 -0.059 0.000 0.265 558 S C 1.306 175.928 174.600 0.038 0.000 1.342 558 S CA -0.641 57.578 58.200 0.032 0.000 1.005 558 S CB 0.258 63.482 63.200 0.040 0.000 0.909 558 S HN 0.542 nan 8.310 nan 0.000 0.555 559 I N 1.260 121.851 120.570 0.035 0.000 2.179 559 I HA -0.122 4.013 4.170 -0.059 0.000 0.242 559 I C 2.436 178.605 176.117 0.085 0.000 1.088 559 I CA 1.344 62.664 61.300 0.034 0.000 1.357 559 I CB -0.388 37.590 38.000 -0.036 0.000 1.051 559 I HN 0.753 nan 8.210 nan 0.000 0.409 560 I N 1.097 121.751 120.570 0.139 0.000 2.194 560 I HA -0.370 3.764 4.170 -0.059 0.000 0.246 560 I C 1.744 177.914 176.117 0.089 0.000 1.093 560 I CA 2.019 63.416 61.300 0.161 0.000 1.355 560 I CB -0.153 37.941 38.000 0.155 0.000 1.046 560 I HN 0.236 nan 8.210 nan 0.000 0.413 561 D N 0.344 120.783 120.400 0.066 0.000 2.178 561 D HA -0.142 4.463 4.640 -0.059 0.000 0.202 561 D C 1.877 178.203 176.300 0.043 0.000 0.974 561 D CA 1.157 55.184 54.000 0.046 0.000 0.841 561 D CB -0.228 40.594 40.800 0.036 0.000 0.953 561 D HN 0.456 nan 8.370 nan 0.000 0.478 562 N N -0.413 118.315 118.700 0.047 0.000 2.216 562 N HA 0.012 4.717 4.740 -0.059 0.000 0.183 562 N C 1.592 177.129 175.510 0.045 0.000 1.017 562 N CA 0.517 53.591 53.050 0.041 0.000 0.861 562 N CB 0.172 38.682 38.487 0.038 0.000 0.986 562 N HN 0.129 nan 8.380 nan 0.000 0.428 563 I N -0.251 120.355 120.570 0.059 0.000 2.439 563 I HA -0.096 4.039 4.170 -0.059 0.000 0.251 563 I C 0.504 176.652 176.117 0.052 0.000 1.139 563 I CA 0.711 62.049 61.300 0.063 0.000 1.438 563 I CB -0.037 38.019 38.000 0.093 0.000 1.085 563 I HN -0.025 nan 8.210 nan 0.000 0.427 564 S N 1.797 117.526 115.700 0.048 0.000 3.324 564 S HA 0.113 4.548 4.470 -0.059 0.000 0.229 564 S C 1.129 175.746 174.600 0.028 0.000 1.417 564 S CA -0.203 58.018 58.200 0.036 0.000 1.211 564 S CB -0.062 63.157 63.200 0.032 0.000 1.157 564 S HN 0.211 nan 8.310 nan 0.000 0.491 565 L N 2.425 123.665 121.223 0.028 0.000 2.007 565 L HA 0.062 4.367 4.340 -0.059 0.000 0.205 565 L C 2.344 179.224 176.870 0.017 0.000 1.073 565 L CA 1.971 56.825 54.840 0.023 0.000 0.744 565 L CB -1.006 41.067 42.059 0.023 0.000 0.898 565 L HN 0.412 nan 8.230 nan 0.000 0.435 566 A N -1.164 121.666 122.820 0.016 0.000 1.898 566 A HA -0.160 4.125 4.320 -0.059 0.000 0.216 566 A C 1.533 179.122 177.584 0.008 0.000 1.181 566 A CA 1.451 53.493 52.037 0.009 0.000 0.620 566 A CB -0.554 18.449 19.000 0.006 0.000 0.819 566 A HN 0.587 nan 8.150 nan 0.000 0.442 567 N N 0.671 119.377 118.700 0.011 0.000 2.851 567 N HA 0.218 4.922 4.740 -0.059 0.000 0.248 567 N C -3.104 172.412 175.510 0.010 0.000 1.221 567 N CA -1.433 51.623 53.050 0.009 0.000 0.847 567 N CB 1.130 39.621 38.487 0.006 0.000 1.150 567 N HN 0.087 nan 8.380 nan 0.000 0.507 568 P HA 0.196 nan 4.420 nan 0.000 0.273 568 P C 0.219 177.523 177.300 0.007 0.000 1.319 568 P CA 0.432 63.539 63.100 0.011 0.000 0.885 568 P CB 0.339 32.046 31.700 0.012 0.000 1.015 569 G N 2.915 111.718 108.800 0.006 0.000 2.244 569 G HA2 -0.059 3.865 3.960 -0.059 0.000 0.163 569 G HA3 -0.059 3.865 3.960 -0.059 0.000 0.163 569 G C -0.462 174.437 174.900 -0.002 0.000 1.064 569 G CA -0.402 44.699 45.100 0.001 0.000 0.757 569 G HN 0.609 nan 8.290 nan 0.000 0.484 570 M N 1.273 120.871 119.600 -0.003 0.000 2.436 570 M HA 0.714 5.158 4.480 -0.059 0.000 0.331 570 M C 0.748 177.039 176.300 -0.016 0.000 1.135 570 M CA -0.293 55.003 55.300 -0.007 0.000 0.987 570 M CB 1.729 34.328 32.600 -0.002 0.000 1.687 570 M HN 0.731 nan 8.290 nan 0.000 0.445 571 S N 2.697 118.383 115.700 -0.023 0.000 2.558 571 S HA 0.069 4.504 4.470 -0.059 0.000 0.291 571 S C 0.946 175.518 174.600 -0.048 0.000 1.306 571 S CA -0.633 57.547 58.200 -0.035 0.000 1.056 571 S CB 0.499 63.676 63.200 -0.038 0.000 0.836 571 S HN 0.649 nan 8.310 nan 0.000 0.504 572 V N 2.629 122.503 119.914 -0.066 0.000 2.343 572 V HA -0.175 3.910 4.120 -0.059 0.000 0.247 572 V C 2.914 178.924 176.094 -0.139 0.000 1.051 572 V CA 2.132 64.366 62.300 -0.111 0.000 1.036 572 V CB -1.167 30.584 31.823 -0.120 0.000 0.654 572 V HN 1.055 nan 8.190 nan 0.000 0.451 573 E N 0.527 120.666 120.200 -0.103 0.000 2.204 573 E HA -0.238 4.076 4.350 -0.059 0.000 0.194 573 E C 1.891 178.465 176.600 -0.044 0.000 0.989 573 E CA 1.147 57.493 56.400 -0.091 0.000 0.824 573 E CB -0.343 29.312 29.700 -0.074 0.000 0.756 573 E HN 0.466 nan 8.360 nan 0.000 0.477 574 K N 0.773 121.152 120.400 -0.035 0.000 2.097 574 K HA -0.007 4.278 4.320 -0.059 0.000 0.205 574 K C 2.337 178.970 176.600 0.055 0.000 1.050 574 K CA 0.993 57.288 56.287 0.013 0.000 0.938 574 K CB -0.238 32.257 32.500 -0.007 0.000 0.718 574 K HN 0.078 nan 8.250 nan 0.000 0.442 575 V N 2.335 122.247 119.914 -0.003 0.000 2.270 575 V HA -0.248 3.836 4.120 -0.059 0.000 0.245 575 V C 2.393 178.493 176.094 0.009 0.000 1.043 575 V CA 1.332 63.636 62.300 0.006 0.000 1.014 575 V CB -0.385 31.420 31.823 -0.030 0.000 0.645 575 V HN 0.156 nan 8.190 nan 0.000 0.447 576 I N -0.230 120.267 120.570 -0.121 0.000 2.113 576 I HA -0.327 3.808 4.170 -0.059 0.000 0.242 576 I C 2.426 178.530 176.117 -0.022 0.000 1.064 576 I CA 2.276 63.504 61.300 -0.121 0.000 1.320 576 I CB -1.538 36.317 38.000 -0.242 0.000 1.028 576 I HN 0.430 nan 8.210 nan 0.000 0.406 577 Y N 1.922 122.159 120.300 -0.105 0.000 2.151 577 Y HA -0.245 4.271 4.550 -0.056 0.000 0.284 577 Y C 2.580 178.468 175.900 -0.019 0.000 1.166 577 Y CA 2.088 60.145 58.100 -0.072 0.000 1.163 577 Y CB -0.304 38.120 38.460 -0.060 0.000 0.974 577 Y HN 0.142 nan 8.280 nan 0.000 0.511 578 A N 0.186 123.011 122.820 0.009 0.000 1.929 578 A HA -0.008 4.277 4.320 -0.059 0.000 0.216 578 A C 2.386 179.950 177.584 -0.033 0.000 1.176 578 A CA 1.492 53.507 52.037 -0.036 0.000 0.628 578 A CB -1.370 17.669 19.000 0.065 0.000 0.816 578 A HN 0.585 nan 8.150 nan 0.000 0.444 579 A N -0.239 122.604 122.820 0.039 0.000 1.969 579 A HA -0.110 4.175 4.320 -0.059 0.000 0.218 579 A C 2.087 179.698 177.584 0.045 0.000 1.169 579 A CA 1.676 53.763 52.037 0.083 0.000 0.635 579 A CB -0.346 18.796 19.000 0.236 0.000 0.810 579 A HN 0.522 nan 8.150 nan 0.000 0.445 580 K N -0.858 119.522 120.400 -0.032 0.000 2.057 580 K HA -0.060 4.224 4.320 -0.059 0.000 0.206 580 K C 1.589 178.131 176.600 -0.096 0.000 1.050 580 K CA 1.115 57.363 56.287 -0.065 0.000 0.935 580 K CB -0.285 32.114 32.500 -0.168 0.000 0.715 580 K HN 0.306 nan 8.250 nan 0.000 0.439 581 L N 0.408 121.512 121.223 -0.199 0.000 2.265 581 L HA -0.111 4.194 4.340 -0.059 0.000 0.215 581 L C 2.050 178.898 176.870 -0.037 0.000 1.117 581 L CA 1.415 56.157 54.840 -0.164 0.000 0.782 581 L CB -0.640 41.270 42.059 -0.248 0.000 0.914 581 L HN 0.126 nan 8.230 nan 0.000 0.441 582 A N -1.511 121.307 122.820 -0.004 0.000 2.195 582 A HA 0.428 4.713 4.320 -0.059 0.000 0.210 582 A C 1.709 179.335 177.584 0.070 0.000 1.165 582 A CA 0.623 52.688 52.037 0.046 0.000 0.806 582 A CB -0.414 18.616 19.000 0.051 0.000 0.847 582 A HN 0.465 nan 8.150 nan 0.000 0.482 583 G N -1.749 107.091 108.800 0.066 0.000 2.176 583 G HA2 -0.030 3.895 3.960 -0.059 0.000 0.252 583 G HA3 -0.030 3.895 3.960 -0.059 0.000 0.252 583 G C 0.810 175.799 174.900 0.148 0.000 1.024 583 G CA 0.681 45.841 45.100 0.100 0.000 0.755 583 G HN 1.421 nan 8.290 nan 0.000 0.507 584 A N -1.194 121.681 122.820 0.091 0.000 2.229 584 A HA 0.452 4.736 4.320 -0.059 0.000 0.211 584 A C 1.486 178.847 177.584 -0.371 0.000 1.193 584 A CA 1.475 53.485 52.037 -0.045 0.000 0.879 584 A CB -0.155 18.829 19.000 -0.027 0.000 0.911 584 A HN 0.885 nan 8.150 nan 0.000 0.492 585 H N 1.197 120.157 119.070 -0.184 0.000 2.319 585 H HA -0.160 4.360 4.556 -0.059 0.000 0.297 585 H C 1.408 176.622 175.328 -0.190 0.000 1.097 585 H CA 2.303 58.271 56.048 -0.133 0.000 1.285 585 H CB 0.018 29.800 29.762 0.033 0.000 1.368 585 H HN 0.378 nan 8.280 nan 0.000 0.495 586 D N -0.138 120.155 120.400 -0.178 0.000 2.087 586 D HA -0.187 4.418 4.640 -0.059 0.000 0.192 586 D C 2.242 178.434 176.300 -0.180 0.000 0.993 586 D CA 1.746 55.650 54.000 -0.161 0.000 0.828 586 D CB -0.842 39.969 40.800 0.018 0.000 0.968 586 D HN 0.586 nan 8.370 nan 0.000 0.448 587 F N 0.614 120.496 119.950 -0.113 0.000 2.216 587 F HA -0.018 4.481 4.527 -0.046 0.000 0.300 587 F C 2.140 177.846 175.800 -0.157 0.000 1.085 587 F CA 0.586 58.520 58.000 -0.110 0.000 1.326 587 F CB -0.744 38.208 39.000 -0.079 0.000 1.027 587 F HN -0.052 nan 8.300 nan 0.000 0.497 588 I N 0.897 120.926 120.570 -0.901 0.000 2.353 588 I HA -0.219 3.916 4.170 -0.059 0.000 0.248 588 I C 2.523 178.363 176.117 -0.463 0.000 1.119 588 I CA 1.497 62.361 61.300 -0.727 0.000 1.417 588 I CB -0.344 37.011 38.000 -1.076 0.000 1.078 588 I HN 0.435 nan 8.210 nan 0.000 0.421 589 S N -0.269 115.159 115.700 -0.453 0.000 2.423 589 S HA -0.154 4.280 4.470 -0.059 0.000 0.231 589 S C 1.697 176.209 174.600 -0.146 0.000 1.014 589 S CA 0.893 58.933 58.200 -0.267 0.000 0.965 589 S CB -0.440 62.552 63.200 -0.347 0.000 0.785 589 S HN 0.536 nan 8.310 nan 0.000 0.495 590 E N 0.677 120.801 120.200 -0.127 0.000 2.274 590 E HA 0.136 4.451 4.350 -0.059 0.000 0.194 590 E C 0.224 176.807 176.600 -0.028 0.000 0.996 590 E CA 0.076 56.448 56.400 -0.047 0.000 0.840 590 E CB -0.147 29.550 29.700 -0.004 0.000 0.772 590 E HN 0.567 nan 8.360 nan 0.000 0.491 591 L N 1.267 122.464 121.223 -0.045 0.000 2.461 591 L HA 0.041 4.345 4.340 -0.059 0.000 0.272 591 L C 1.907 178.762 176.870 -0.025 0.000 1.197 591 L CA -0.003 54.823 54.840 -0.023 0.000 0.836 591 L CB 0.429 42.467 42.059 -0.034 0.000 1.105 591 L HN 0.031 nan 8.230 nan 0.000 0.477 592 R N 1.433 121.928 120.500 -0.009 0.000 2.136 592 R HA -0.254 4.051 4.340 -0.059 0.000 0.242 592 R C 1.451 177.749 176.300 -0.002 0.000 1.131 592 R CA 2.466 58.564 56.100 -0.004 0.000 0.937 592 R CB 0.072 30.372 30.300 0.001 0.000 0.863 592 R HN 0.683 nan 8.270 nan 0.000 0.435 593 E N -1.233 118.965 120.200 -0.003 0.000 2.340 593 E HA 0.161 4.475 4.350 -0.059 0.000 0.194 593 E C 0.043 176.655 176.600 0.019 0.000 0.996 593 E CA 0.723 57.129 56.400 0.010 0.000 0.869 593 E CB 0.678 30.386 29.700 0.014 0.000 0.835 593 E HN 0.616 nan 8.360 nan 0.000 0.493 594 G N 0.311 109.100 108.800 -0.017 0.000 2.434 594 G HA2 -0.318 3.607 3.960 -0.059 0.000 0.224 594 G HA3 -0.318 3.607 3.960 -0.059 0.000 0.224 594 G C -0.219 174.744 174.900 0.106 0.000 0.807 594 G CA 0.502 45.587 45.100 -0.024 0.000 1.113 594 G HN 0.295 nan 8.290 nan 0.000 0.327 595 Y N -0.978 119.294 120.300 -0.047 0.000 3.296 595 Y HA -0.287 4.229 4.550 -0.056 0.000 0.436 595 Y C 1.934 177.827 175.900 -0.011 0.000 1.303 595 Y CA 1.923 60.006 58.100 -0.028 0.000 2.243 595 Y CB -1.566 36.888 38.460 -0.009 0.000 0.885 595 Y HN 0.610 nan 8.280 nan 0.000 0.475 596 N N 0.430 119.204 118.700 0.122 0.000 2.322 596 N HA 0.099 4.804 4.740 -0.059 0.000 0.194 596 N C -0.189 175.343 175.510 0.037 0.000 1.126 596 N CA 0.901 53.995 53.050 0.074 0.000 0.845 596 N CB 0.123 38.649 38.487 0.064 0.000 0.976 596 N HN 0.291 nan 8.380 nan 0.000 0.475 597 T N 1.844 116.407 114.554 0.015 0.000 2.853 597 T HA 0.189 4.504 4.350 -0.059 0.000 0.298 597 T C 0.971 175.677 174.700 0.010 0.000 0.978 597 T CA -0.078 62.024 62.100 0.004 0.000 1.152 597 T CB 0.718 69.577 68.868 -0.016 0.000 0.914 597 T HN 0.030 nan 8.240 nan 0.000 0.539 598 I N 3.129 123.707 120.570 0.013 0.000 2.533 598 I HA 0.130 4.265 4.170 -0.059 0.000 0.284 598 I C 0.194 176.319 176.117 0.013 0.000 1.109 598 I CA -0.381 60.927 61.300 0.014 0.000 1.412 598 I CB 0.581 38.589 38.000 0.012 0.000 1.396 598 I HN 0.257 nan 8.210 nan 0.000 0.543 599 V N 6.967 126.890 119.914 0.015 0.000 2.318 599 V HA 0.554 4.639 4.120 -0.059 0.000 0.271 599 V C 0.697 176.798 176.094 0.011 0.000 1.030 599 V CA 0.014 62.324 62.300 0.016 0.000 0.844 599 V CB 0.377 32.213 31.823 0.022 0.000 1.015 599 V HN 1.120 nan 8.190 nan 0.000 0.460 600 G N 5.502 114.307 108.800 0.007 0.000 2.916 600 G HA2 -0.183 3.742 3.960 -0.059 0.000 0.533 600 G HA3 -0.183 3.742 3.960 -0.059 0.000 0.533 600 G C 0.064 174.966 174.900 0.004 0.000 1.516 600 G CA 0.170 45.272 45.100 0.004 0.000 0.944 600 G HN 0.729 nan 8.290 nan 0.000 0.555 601 E N 0.180 120.382 120.200 0.002 0.000 2.473 601 E HA 0.320 4.635 4.350 -0.059 0.000 0.204 601 E C 1.704 178.305 176.600 0.002 0.000 0.994 601 E CA 1.109 57.511 56.400 0.002 0.000 0.945 601 E CB 0.880 30.580 29.700 0.001 0.000 0.990 601 E HN 0.583 nan 8.360 nan 0.000 0.493 602 Q N -2.074 117.727 119.800 0.001 0.000 1.594 602 Q HA 0.269 4.574 4.340 -0.059 0.000 0.145 602 Q C 0.991 176.991 176.000 0.000 0.000 0.421 602 Q CA 0.323 56.127 55.803 0.001 0.000 0.726 602 Q CB -0.190 28.548 28.738 -0.001 0.000 0.772 602 Q HN 0.133 nan 8.270 nan 0.000 0.187 603 G N 0.470 109.268 108.800 -0.002 0.000 3.318 603 G HA2 0.325 4.250 3.960 -0.059 0.000 0.230 603 G HA3 0.325 4.250 3.960 -0.059 0.000 0.230 603 G C 0.182 175.078 174.900 -0.005 0.000 1.317 603 G CA 0.448 45.545 45.100 -0.004 0.000 1.197 603 G HN 0.743 nan 8.290 nan 0.000 0.514 604 A N -0.939 121.880 122.820 -0.002 0.000 2.303 604 A HA 0.019 4.303 4.320 -0.059 0.000 0.286 604 A C 1.371 178.951 177.584 -0.007 0.000 1.429 604 A CA 0.679 52.716 52.037 -0.001 0.000 0.738 604 A CB -1.359 17.642 19.000 0.002 0.000 1.149 604 A HN 1.561 nan 8.150 nan 0.000 0.364 605 G N 0.427 109.222 108.800 -0.008 0.000 3.084 605 G HA2 0.386 4.310 3.960 -0.059 0.000 0.254 605 G HA3 0.386 4.310 3.960 -0.059 0.000 0.254 605 G C 0.526 175.414 174.900 -0.019 0.000 0.834 605 G CA 0.484 45.575 45.100 -0.015 0.000 1.999 605 G HN 0.723 nan 8.290 nan 0.000 0.611 606 L N -0.014 121.194 121.223 -0.025 0.000 2.994 606 L HA 0.529 4.834 4.340 -0.059 0.000 0.198 606 L C 1.245 178.070 176.870 -0.075 0.000 1.530 606 L CA -0.757 54.056 54.840 -0.044 0.000 1.565 606 L CB 0.584 42.623 42.059 -0.033 0.000 2.470 606 L HN 0.344 nan 8.230 nan 0.000 0.564 607 S N -1.239 114.386 115.700 -0.126 0.000 2.608 607 S HA 0.310 4.744 4.470 -0.059 0.000 0.291 607 S C 0.816 175.340 174.600 -0.126 0.000 1.146 607 S CA -0.203 57.917 58.200 -0.134 0.000 1.043 607 S CB 1.435 64.528 63.200 -0.177 0.000 1.037 607 S HN 0.710 nan 8.310 nan 0.000 0.520 608 G N 1.824 110.564 108.800 -0.100 0.000 2.529 608 G HA2 -0.155 3.769 3.960 -0.059 0.000 0.219 608 G HA3 -0.155 3.769 3.960 -0.059 0.000 0.219 608 G C 1.318 176.160 174.900 -0.097 0.000 1.177 608 G CA 0.916 45.966 45.100 -0.084 0.000 0.773 608 G HN 1.099 nan 8.290 nan 0.000 0.573 609 G N -0.248 108.477 108.800 -0.124 0.000 2.408 609 G HA2 -0.111 3.814 3.960 -0.059 0.000 0.217 609 G HA3 -0.111 3.814 3.960 -0.059 0.000 0.217 609 G C 1.817 176.621 174.900 -0.159 0.000 1.150 609 G CA 1.074 46.098 45.100 -0.127 0.000 0.776 609 G HN 0.523 nan 8.290 nan 0.000 0.542 610 Q N -0.086 119.544 119.800 -0.284 0.000 2.050 610 Q HA -0.060 4.245 4.340 -0.059 0.000 0.202 610 Q C 2.828 178.800 176.000 -0.047 0.000 0.980 610 Q CA 1.082 56.641 55.803 -0.407 0.000 0.840 610 Q CB -0.164 28.128 28.738 -0.744 0.000 0.898 610 Q HN 0.386 nan 8.270 nan 0.000 0.424 611 R N 0.202 120.669 120.500 -0.054 0.000 2.096 611 R HA -0.185 4.120 4.340 -0.059 0.000 0.235 611 R C 2.286 178.586 176.300 -0.000 0.000 1.127 611 R CA 1.333 57.432 56.100 -0.003 0.000 0.968 611 R CB -0.152 30.134 30.300 -0.023 0.000 0.861 611 R HN 0.181 nan 8.270 nan 0.000 0.440 612 Q N 0.831 120.614 119.800 -0.029 0.000 2.079 612 Q HA -0.110 4.195 4.340 -0.059 0.000 0.200 612 Q C 1.828 177.808 176.000 -0.034 0.000 0.974 612 Q CA 1.645 57.420 55.803 -0.047 0.000 0.840 612 Q CB 0.081 28.778 28.738 -0.068 0.000 0.898 612 Q HN 0.134 nan 8.270 nan 0.000 0.430 613 R N -0.656 119.855 120.500 0.019 0.000 2.115 613 R HA -0.006 4.298 4.340 -0.059 0.000 0.226 613 R C 1.961 178.308 176.300 0.079 0.000 1.100 613 R CA 0.977 57.115 56.100 0.063 0.000 0.980 613 R CB -0.201 30.196 30.300 0.162 0.000 0.875 613 R HN 0.263 nan 8.270 nan 0.000 0.445 614 I N 0.604 121.236 120.570 0.105 0.000 2.226 614 I HA -0.180 3.955 4.170 -0.059 0.000 0.245 614 I C 2.281 178.423 176.117 0.042 0.000 1.100 614 I CA 1.363 62.711 61.300 0.079 0.000 1.374 614 I CB -1.362 36.694 38.000 0.093 0.000 1.057 614 I HN 0.143 nan 8.210 nan 0.000 0.413 615 A N 0.736 123.566 122.820 0.018 0.000 1.969 615 A HA -0.130 4.155 4.320 -0.059 0.000 0.218 615 A C 2.396 179.972 177.584 -0.013 0.000 1.169 615 A CA 1.176 53.212 52.037 -0.002 0.000 0.635 615 A CB -0.603 18.381 19.000 -0.026 0.000 0.810 615 A HN 0.367 nan 8.150 nan 0.000 0.445 616 I N -0.491 120.058 120.570 -0.035 0.000 2.233 616 I HA -0.233 3.902 4.170 -0.059 0.000 0.243 616 I C 3.009 179.154 176.117 0.046 0.000 1.093 616 I CA 0.909 62.190 61.300 -0.032 0.000 1.380 616 I CB -0.399 37.553 38.000 -0.080 0.000 1.067 616 I HN 0.358 nan 8.210 nan 0.000 0.413 617 A N 0.992 123.839 122.820 0.045 0.000 1.892 617 A HA -0.282 4.003 4.320 -0.059 0.000 0.218 617 A C 2.474 180.093 177.584 0.059 0.000 1.188 617 A CA 1.853 53.923 52.037 0.055 0.000 0.631 617 A CB -0.738 18.299 19.000 0.061 0.000 0.822 617 A HN 0.319 nan 8.150 nan 0.000 0.447 618 R N -0.080 120.451 120.500 0.051 0.000 2.083 618 R HA -0.162 4.143 4.340 -0.059 0.000 0.237 618 R C 2.281 178.609 176.300 0.048 0.000 1.137 618 R CA 1.852 57.981 56.100 0.048 0.000 0.951 618 R CB -0.689 29.634 30.300 0.039 0.000 0.851 618 R HN 0.450 nan 8.270 nan 0.000 0.434 619 A N 1.216 124.069 122.820 0.054 0.000 1.933 619 A HA -0.112 4.173 4.320 -0.059 0.000 0.218 619 A C 2.427 180.055 177.584 0.072 0.000 1.175 619 A CA 1.174 53.252 52.037 0.068 0.000 0.628 619 A CB -0.512 18.548 19.000 0.100 0.000 0.814 619 A HN 0.356 nan 8.150 nan 0.000 0.444 620 L N -0.656 120.616 121.223 0.083 0.000 2.083 620 L HA -0.168 4.137 4.340 -0.059 0.000 0.209 620 L C 2.484 179.390 176.870 0.060 0.000 1.083 620 L CA 0.999 55.883 54.840 0.073 0.000 0.752 620 L CB -0.457 41.646 42.059 0.073 0.000 0.899 620 L HN 0.253 nan 8.230 nan 0.000 0.433 621 V N -0.201 119.747 119.914 0.057 0.000 2.427 621 V HA -0.245 3.840 4.120 -0.059 0.000 0.248 621 V C 2.040 178.153 176.094 0.031 0.000 1.051 621 V CA 1.830 64.159 62.300 0.048 0.000 1.048 621 V CB -0.656 31.196 31.823 0.048 0.000 0.666 621 V HN 0.457 nan 8.190 nan 0.000 0.456 622 N N 0.468 119.185 118.700 0.028 0.000 2.137 622 N HA -0.198 4.507 4.740 -0.059 0.000 0.190 622 N C 0.869 176.380 175.510 0.001 0.000 1.017 622 N CA 1.274 54.331 53.050 0.013 0.000 0.859 622 N CB -0.319 38.175 38.487 0.013 0.000 1.002 622 N HN 0.626 nan 8.380 nan 0.000 0.428 623 N N -0.403 118.302 118.700 0.010 0.000 2.681 623 N HA -0.117 4.588 4.740 -0.059 0.000 0.259 623 N C -2.629 172.866 175.510 -0.026 0.000 1.066 623 N CA -0.317 52.733 53.050 0.000 0.000 0.717 623 N CB -0.137 38.352 38.487 0.003 0.000 0.885 623 N HN 0.197 nan 8.380 nan 0.000 0.547 624 P HA 0.166 nan 4.420 nan 0.000 0.278 624 P C 0.370 177.627 177.300 -0.072 0.000 1.258 624 P CA -0.425 62.635 63.100 -0.068 0.000 0.811 624 P CB 0.806 32.469 31.700 -0.061 0.000 1.063 625 K N 0.225 120.563 120.400 -0.103 0.000 2.228 625 K HA 0.124 4.409 4.320 -0.059 0.000 0.202 625 K C 0.572 177.125 176.600 -0.079 0.000 1.051 625 K CA 0.911 57.145 56.287 -0.088 0.000 0.960 625 K CB -0.055 32.381 32.500 -0.107 0.000 0.743 625 K HN 0.481 nan 8.250 nan 0.000 0.458 626 I N 1.433 121.949 120.570 -0.089 0.000 2.478 626 I HA 0.172 4.306 4.170 -0.059 0.000 0.287 626 I C -1.208 174.876 176.117 -0.055 0.000 1.042 626 I CA -0.931 60.327 61.300 -0.071 0.000 1.067 626 I CB 2.008 39.964 38.000 -0.073 0.000 1.233 626 I HN -0.205 nan 8.210 nan 0.000 0.431 627 L N 8.323 129.514 121.223 -0.054 0.000 2.305 627 L HA 0.634 4.939 4.340 -0.059 0.000 0.284 627 L C -0.917 175.937 176.870 -0.027 0.000 1.013 627 L CA -0.123 54.702 54.840 -0.026 0.000 0.819 627 L CB 1.051 43.078 42.059 -0.053 0.000 1.227 627 L HN 0.400 nan 8.230 nan 0.000 0.417 628 I N 5.239 125.861 120.570 0.086 0.000 2.354 628 I HA 0.316 4.451 4.170 -0.059 0.000 0.292 628 I C -0.979 175.368 176.117 0.383 0.000 0.989 628 I CA -0.485 60.898 61.300 0.137 0.000 1.188 628 I CB 1.194 39.257 38.000 0.105 0.000 1.342 628 I HN 0.389 nan 8.210 nan 0.000 0.457 629 F N 4.085 124.053 119.950 0.030 0.000 2.361 629 F HA 0.270 4.766 4.527 -0.052 0.000 0.364 629 F C 0.411 176.236 175.800 0.041 0.000 1.117 629 F CA -1.216 56.805 58.000 0.034 0.000 1.071 629 F CB 0.806 39.825 39.000 0.033 0.000 1.188 629 F HN 0.372 nan 8.300 nan 0.000 0.464 630 D N 4.996 125.506 120.400 0.182 0.000 2.493 630 D HA 0.103 4.708 4.640 -0.059 0.000 0.235 630 D C 0.217 176.565 176.300 0.080 0.000 1.117 630 D CA 0.171 54.245 54.000 0.124 0.000 0.930 630 D CB 0.276 41.141 40.800 0.108 0.000 1.010 630 D HN 0.533 nan 8.370 nan 0.000 0.514 631 E N 1.212 121.465 120.200 0.090 0.000 2.539 631 E HA -0.278 4.037 4.350 -0.059 0.000 0.253 631 E C 0.933 177.543 176.600 0.017 0.000 1.145 631 E CA 0.734 57.170 56.400 0.060 0.000 0.738 631 E CB -1.756 27.972 29.700 0.046 0.000 1.308 631 E HN 0.589 nan 8.360 nan 0.000 0.409 632 A N 0.222 123.034 122.820 -0.013 0.000 1.972 632 A HA -0.150 4.134 4.320 -0.059 0.000 0.219 632 A C 2.203 179.712 177.584 -0.125 0.000 1.169 632 A CA 2.136 54.083 52.037 -0.149 0.000 0.635 632 A CB -0.318 18.410 19.000 -0.453 0.000 0.810 632 A HN 0.428 nan 8.150 nan 0.000 0.446 633 T N -3.121 111.409 114.554 -0.040 0.000 3.044 633 T HA 0.115 4.430 4.350 -0.059 0.000 0.260 633 T C 1.539 176.255 174.700 0.026 0.000 1.019 633 T CA 0.795 62.893 62.100 -0.003 0.000 0.921 633 T CB -0.182 68.722 68.868 0.060 0.000 1.053 633 T HN 0.558 nan 8.240 nan 0.000 0.533 634 S N 1.616 117.332 115.700 0.025 0.000 2.469 634 S HA 0.165 4.599 4.470 -0.059 0.000 0.238 634 S C 1.840 176.440 174.600 -0.000 0.000 0.998 634 S CA 0.437 58.656 58.200 0.031 0.000 0.957 634 S CB -0.479 62.740 63.200 0.031 0.000 0.764 634 S HN 0.675 nan 8.310 nan 0.000 0.514 635 A N -0.024 122.783 122.820 -0.021 0.000 2.500 635 A HA 0.645 4.930 4.320 -0.059 0.000 0.267 635 A C 0.076 177.625 177.584 -0.058 0.000 1.290 635 A CA -0.456 51.554 52.037 -0.044 0.000 0.928 635 A CB -0.046 18.927 19.000 -0.045 0.000 1.066 635 A HN 0.419 nan 8.150 nan 0.000 0.516 636 L N 1.818 123.017 121.223 -0.042 0.000 2.322 636 L HA 0.320 4.624 4.340 -0.059 0.000 0.279 636 L C 0.099 176.937 176.870 -0.053 0.000 1.036 636 L CA -0.589 54.227 54.840 -0.039 0.000 0.807 636 L CB 1.279 43.334 42.059 -0.006 0.000 1.226 636 L HN 0.458 nan 8.230 nan 0.000 0.433 637 D N 1.828 122.184 120.400 -0.074 0.000 2.378 637 D HA -0.124 4.481 4.640 -0.059 0.000 0.238 637 D C 0.574 176.881 176.300 0.011 0.000 1.180 637 D CA -0.117 53.811 54.000 -0.120 0.000 0.895 637 D CB 0.645 41.389 40.800 -0.094 0.000 1.192 637 D HN 0.419 nan 8.370 nan 0.000 0.438 638 Y N 0.075 120.380 120.300 0.009 0.000 2.207 638 Y HA -0.186 4.349 4.550 -0.024 0.000 0.287 638 Y C 2.575 178.505 175.900 0.049 0.000 1.156 638 Y CA 1.250 59.363 58.100 0.021 0.000 1.182 638 Y CB -0.700 37.757 38.460 -0.005 0.000 0.979 638 Y HN 0.605 nan 8.280 nan 0.000 0.521 639 E N -0.434 119.877 120.200 0.184 0.000 2.072 639 E HA -0.152 4.163 4.350 -0.059 0.000 0.191 639 E C 2.180 178.881 176.600 0.168 0.000 0.985 639 E CA 1.311 57.799 56.400 0.147 0.000 0.801 639 E CB 0.001 29.753 29.700 0.086 0.000 0.750 639 E HN 0.337 nan 8.360 nan 0.000 0.452 640 S N 0.433 116.206 115.700 0.121 0.000 2.402 640 S HA -0.152 4.282 4.470 -0.059 0.000 0.229 640 S C 1.757 176.430 174.600 0.121 0.000 1.021 640 S CA 1.029 59.291 58.200 0.104 0.000 0.974 640 S CB -0.107 63.128 63.200 0.059 0.000 0.800 640 S HN 0.336 nan 8.310 nan 0.000 0.484 641 E N 0.381 120.672 120.200 0.152 0.000 2.046 641 E HA -0.199 4.116 4.350 -0.059 0.000 0.190 641 E C 1.928 178.629 176.600 0.168 0.000 0.982 641 E CA 0.819 57.315 56.400 0.159 0.000 0.800 641 E CB -0.143 29.672 29.700 0.192 0.000 0.756 641 E HN 0.577 nan 8.360 nan 0.000 0.449 642 H N 0.398 119.522 119.070 0.090 0.000 2.265 642 H HA -0.179 4.340 4.556 -0.061 0.000 0.293 642 H C 2.011 177.374 175.328 0.059 0.000 1.089 642 H CA 2.527 58.613 56.048 0.063 0.000 1.244 642 H CB -0.563 29.233 29.762 0.056 0.000 1.355 642 H HN 0.034 nan 8.280 nan 0.000 0.485 643 V N 0.548 120.518 119.914 0.092 0.000 2.250 643 V HA -0.338 3.746 4.120 -0.059 0.000 0.250 643 V C 2.728 178.820 176.094 -0.005 0.000 1.060 643 V CA 2.340 64.653 62.300 0.022 0.000 1.030 643 V CB -0.687 31.186 31.823 0.083 0.000 0.643 643 V HN 0.454 nan 8.190 nan 0.000 0.445 644 I N -1.061 119.537 120.570 0.047 0.000 2.179 644 I HA -0.278 3.857 4.170 -0.059 0.000 0.242 644 I C 2.488 178.635 176.117 0.049 0.000 1.088 644 I CA 1.477 62.820 61.300 0.070 0.000 1.357 644 I CB -0.352 37.725 38.000 0.127 0.000 1.051 644 I HN 0.271 nan 8.210 nan 0.000 0.409 645 M N -0.306 119.311 119.600 0.030 0.000 2.229 645 M HA -0.140 4.305 4.480 -0.059 0.000 0.264 645 M C 2.278 178.541 176.300 -0.062 0.000 1.063 645 M CA 1.425 56.726 55.300 0.002 0.000 1.114 645 M CB -1.318 31.294 32.600 0.020 0.000 1.387 645 M HN 0.182 nan 8.290 nan 0.000 0.420 646 R N 0.213 120.622 120.500 -0.151 0.000 2.189 646 R HA -0.054 4.250 4.340 -0.059 0.000 0.218 646 R C 1.245 177.505 176.300 -0.066 0.000 1.074 646 R CA 0.728 56.727 56.100 -0.169 0.000 0.991 646 R CB 0.070 30.181 30.300 -0.315 0.000 0.883 646 R HN 0.343 nan 8.270 nan 0.000 0.457 647 N N 0.221 118.899 118.700 -0.037 0.000 2.461 647 N HA -0.091 4.614 4.740 -0.059 0.000 0.188 647 N C 1.217 176.738 175.510 0.019 0.000 1.134 647 N CA 0.369 53.416 53.050 -0.005 0.000 0.878 647 N CB 0.233 38.710 38.487 -0.017 0.000 0.972 647 N HN 0.155 nan 8.380 nan 0.000 0.456 648 M N 0.343 119.952 119.600 0.016 0.000 2.213 648 M HA -0.124 4.320 4.480 -0.059 0.000 0.263 648 M C 1.986 178.298 176.300 0.019 0.000 1.062 648 M CA 1.380 56.681 55.300 0.001 0.000 1.105 648 M CB -0.664 31.926 32.600 -0.016 0.000 1.385 648 M HN 0.235 nan 8.290 nan 0.000 0.417 649 H N 0.174 119.226 119.070 -0.031 0.000 2.319 649 H HA -0.190 4.331 4.556 -0.060 0.000 0.297 649 H C 1.667 176.992 175.328 -0.005 0.000 1.097 649 H CA 2.234 58.271 56.048 -0.018 0.000 1.285 649 H CB 0.008 29.762 29.762 -0.013 0.000 1.368 649 H HN 0.403 nan 8.280 nan 0.000 0.495 650 K N -0.050 120.389 120.400 0.065 0.000 2.097 650 K HA -0.031 4.254 4.320 -0.059 0.000 0.205 650 K C 2.518 179.111 176.600 -0.012 0.000 1.050 650 K CA 1.187 57.494 56.287 0.033 0.000 0.938 650 K CB 0.207 32.769 32.500 0.104 0.000 0.718 650 K HN 0.303 nan 8.250 nan 0.000 0.442 651 I N 1.009 121.564 120.570 -0.024 0.000 2.353 651 I HA -0.263 3.872 4.170 -0.059 0.000 0.248 651 I C 2.596 178.677 176.117 -0.061 0.000 1.119 651 I CA 0.900 62.181 61.300 -0.031 0.000 1.417 651 I CB -0.289 37.692 38.000 -0.031 0.000 1.078 651 I HN 0.350 nan 8.210 nan 0.000 0.421 652 C N -0.805 118.440 119.300 -0.091 0.000 2.634 652 C HA 0.161 4.586 4.460 -0.059 0.000 0.268 652 C C 1.227 176.154 174.990 -0.105 0.000 1.322 652 C CA -0.682 58.275 59.018 -0.102 0.000 1.737 652 C CB -0.809 26.868 27.740 -0.105 0.000 1.976 652 C HN 0.081 nan 8.230 nan 0.000 0.547 653 K N 2.088 122.406 120.400 -0.136 0.000 2.402 653 K HA 0.362 4.647 4.320 -0.059 0.000 0.285 653 K C 1.197 177.751 176.600 -0.075 0.000 1.054 653 K CA 1.289 57.494 56.287 -0.136 0.000 1.001 653 K CB 0.204 32.584 32.500 -0.200 0.000 0.946 653 K HN 0.893 nan 8.250 nan 0.000 0.473 654 G N 2.716 111.479 108.800 -0.061 0.000 2.159 654 G HA2 -0.269 3.656 3.960 -0.059 0.000 0.227 654 G HA3 -0.269 3.656 3.960 -0.059 0.000 0.227 654 G C 0.054 174.930 174.900 -0.040 0.000 0.986 654 G CA 0.428 45.503 45.100 -0.041 0.000 0.651 654 G HN 0.701 nan 8.290 nan 0.000 0.523 655 R N -1.729 118.741 120.500 -0.049 0.000 2.762 655 R HA 0.725 5.030 4.340 -0.059 0.000 0.271 655 R C -1.342 174.923 176.300 -0.057 0.000 1.038 655 R CA -0.433 55.636 56.100 -0.051 0.000 0.906 655 R CB 0.379 30.646 30.300 -0.054 0.000 1.259 655 R HN 0.077 nan 8.270 nan 0.000 0.457 656 T N 0.968 115.487 114.554 -0.058 0.000 2.855 656 T HA 0.541 4.855 4.350 -0.059 0.000 0.281 656 T C -0.950 173.701 174.700 -0.081 0.000 1.007 656 T CA -0.570 61.496 62.100 -0.057 0.000 1.009 656 T CB 1.619 70.466 68.868 -0.036 0.000 0.983 656 T HN 0.315 nan 8.240 nan 0.000 0.455 657 V N 4.313 124.168 119.914 -0.099 0.000 2.540 657 V HA 0.565 4.650 4.120 -0.059 0.000 0.302 657 V C -0.528 175.493 176.094 -0.122 0.000 1.035 657 V CA -0.809 61.395 62.300 -0.160 0.000 0.873 657 V CB 1.579 33.255 31.823 -0.245 0.000 0.992 657 V HN 0.775 nan 8.190 nan 0.000 0.428 658 I N 5.654 126.159 120.570 -0.109 0.000 2.436 658 I HA 0.552 4.687 4.170 -0.059 0.000 0.289 658 I C -0.780 175.324 176.117 -0.021 0.000 1.010 658 I CA -0.320 60.956 61.300 -0.040 0.000 1.098 658 I CB 1.905 39.911 38.000 0.010 0.000 1.266 658 I HN 0.424 nan 8.210 nan 0.000 0.434 659 I N 6.815 127.391 120.570 0.010 0.000 2.418 659 I HA 0.276 4.410 4.170 -0.059 0.000 0.287 659 I C 0.593 176.769 176.117 0.099 0.000 1.008 659 I CA -0.473 60.878 61.300 0.084 0.000 1.104 659 I CB 2.088 40.129 38.000 0.068 0.000 1.264 659 I HN 0.623 nan 8.210 nan 0.000 0.438 660 I N 3.769 124.413 120.570 0.122 0.000 3.875 660 I HA 0.468 4.603 4.170 -0.059 0.000 0.329 660 I C 1.182 177.359 176.117 0.099 0.000 1.295 660 I CA -0.205 61.155 61.300 0.100 0.000 1.129 660 I CB -0.039 38.016 38.000 0.092 0.000 1.008 660 I HN 0.527 nan 8.210 nan 0.000 0.413 661 A N 1.317 124.204 122.820 0.111 0.000 2.587 661 A HA 0.150 4.435 4.320 -0.059 0.000 0.243 661 A C 1.638 179.272 177.584 0.084 0.000 0.998 661 A CA 0.940 53.037 52.037 0.101 0.000 0.872 661 A CB -0.056 19.011 19.000 0.110 0.000 0.859 661 A HN 0.853 nan 8.150 nan 0.000 0.458 662 A N 2.660 125.523 122.820 0.071 0.000 2.081 662 A HA 0.146 4.430 4.320 -0.059 0.000 0.214 662 A C 1.446 179.060 177.584 0.050 0.000 1.158 662 A CA 0.901 52.972 52.037 0.056 0.000 0.724 662 A CB -0.026 19.001 19.000 0.046 0.000 0.826 662 A HN 0.806 nan 8.150 nan 0.000 0.463 663 R N 0.511 121.048 120.500 0.063 0.000 2.205 663 R HA 0.382 4.687 4.340 -0.059 0.000 0.342 663 R C 0.284 176.620 176.300 0.060 0.000 1.058 663 R CA -0.383 55.752 56.100 0.060 0.000 0.904 663 R CB 0.208 30.565 30.300 0.096 0.000 1.089 663 R HN 0.255 nan 8.270 nan 0.000 0.471 664 L N 2.734 123.980 121.223 0.039 0.000 2.127 664 L HA -0.219 4.085 4.340 -0.059 0.000 0.211 664 L C 2.217 179.149 176.870 0.102 0.000 1.089 664 L CA 1.980 56.860 54.840 0.067 0.000 0.757 664 L CB -0.190 41.875 42.059 0.010 0.000 0.899 664 L HN 0.725 nan 8.230 nan 0.000 0.434 665 S N -3.168 112.570 115.700 0.064 0.000 2.453 665 S HA -0.134 4.300 4.470 -0.059 0.000 0.231 665 S C 1.891 176.511 174.600 0.033 0.000 1.005 665 S CA 1.164 59.391 58.200 0.044 0.000 0.949 665 S CB -0.718 62.471 63.200 -0.019 0.000 0.774 665 S HN 0.409 nan 8.310 nan 0.000 0.510 666 T N 2.724 117.313 114.554 0.057 0.000 2.720 666 T HA -0.063 4.251 4.350 -0.059 0.000 0.268 666 T C 1.705 176.449 174.700 0.072 0.000 1.037 666 T CA 1.713 63.858 62.100 0.076 0.000 1.144 666 T CB -0.550 68.380 68.868 0.103 0.000 0.864 666 T HN 0.612 nan 8.240 nan 0.000 0.444 667 V N -0.622 119.343 119.914 0.086 0.000 3.577 667 V HA 0.366 4.451 4.120 -0.059 0.000 0.294 667 V C 1.841 177.979 176.094 0.073 0.000 1.317 667 V CA 0.045 62.396 62.300 0.084 0.000 1.169 667 V CB -0.551 31.339 31.823 0.111 0.000 1.011 667 V HN 0.250 nan 8.190 nan 0.000 0.426 668 K N 1.749 122.168 120.400 0.032 0.000 2.113 668 K HA -0.179 4.106 4.320 -0.059 0.000 0.208 668 K C 1.214 177.769 176.600 -0.074 0.000 1.047 668 K CA 2.278 58.520 56.287 -0.076 0.000 0.928 668 K CB -0.061 32.334 32.500 -0.175 0.000 0.716 668 K HN 0.661 nan 8.250 nan 0.000 0.446 669 N N -0.278 118.403 118.700 -0.031 0.000 2.235 669 N HA 0.119 4.823 4.740 -0.059 0.000 0.209 669 N C -0.704 174.806 175.510 0.000 0.000 1.122 669 N CA -0.357 52.682 53.050 -0.018 0.000 0.845 669 N CB 0.925 39.402 38.487 -0.017 0.000 1.004 669 N HN 0.141 nan 8.380 nan 0.000 0.499 670 A N 0.410 123.236 122.820 0.010 0.000 2.445 670 A HA 0.030 4.315 4.320 -0.059 0.000 0.242 670 A C 0.856 178.442 177.584 0.003 0.000 1.075 670 A CA -0.133 51.908 52.037 0.006 0.000 0.777 670 A CB 0.349 19.358 19.000 0.015 0.000 1.013 670 A HN 0.203 nan 8.150 nan 0.000 0.493 671 D N -0.024 120.374 120.400 -0.004 0.000 2.182 671 D HA -0.078 4.527 4.640 -0.059 0.000 0.201 671 D C 0.859 177.153 176.300 -0.011 0.000 0.986 671 D CA 1.582 55.579 54.000 -0.005 0.000 0.847 671 D CB 0.162 40.957 40.800 -0.008 0.000 0.942 671 D HN 0.588 nan 8.370 nan 0.000 0.467 672 R N -0.412 120.081 120.500 -0.012 0.000 2.594 672 R HA 0.441 4.746 4.340 -0.059 0.000 0.265 672 R C -1.780 174.509 176.300 -0.018 0.000 1.070 672 R CA -0.506 55.581 56.100 -0.023 0.000 0.909 672 R CB 1.245 31.533 30.300 -0.021 0.000 1.243 672 R HN -0.188 nan 8.270 nan 0.000 0.455 673 I N 4.653 125.199 120.570 -0.041 0.000 2.433 673 I HA 0.384 4.519 4.170 -0.059 0.000 0.292 673 I C -0.540 175.559 176.117 -0.030 0.000 1.001 673 I CA -0.946 60.344 61.300 -0.017 0.000 1.119 673 I CB 1.922 39.916 38.000 -0.011 0.000 1.289 673 I HN 0.437 nan 8.210 nan 0.000 0.438 674 I N 6.563 127.137 120.570 0.006 0.000 2.354 674 I HA 0.308 4.443 4.170 -0.059 0.000 0.292 674 I C -0.270 175.871 176.117 0.040 0.000 0.989 674 I CA -0.449 60.851 61.300 -0.000 0.000 1.188 674 I CB 1.733 39.719 38.000 -0.024 0.000 1.342 674 I HN 0.175 nan 8.210 nan 0.000 0.457 675 V N 6.829 126.770 119.914 0.045 0.000 2.398 675 V HA 0.470 4.555 4.120 -0.059 0.000 0.286 675 V C 0.115 176.242 176.094 0.056 0.000 1.026 675 V CA -0.623 61.730 62.300 0.090 0.000 0.868 675 V CB 1.401 33.304 31.823 0.133 0.000 0.982 675 V HN 0.545 nan 8.190 nan 0.000 0.443 676 M N 4.224 123.860 119.600 0.060 0.000 2.336 676 M HA 0.621 5.066 4.480 -0.059 0.000 0.342 676 M C -0.574 175.756 176.300 0.051 0.000 1.128 676 M CA -0.545 54.780 55.300 0.041 0.000 1.016 676 M CB 1.434 34.055 32.600 0.036 0.000 1.665 676 M HN 0.732 nan 8.290 nan 0.000 0.445 677 E N 2.219 122.443 120.200 0.040 0.000 2.294 677 E HA 0.317 4.631 4.350 -0.059 0.000 0.272 677 E C -1.242 175.378 176.600 0.032 0.000 0.896 677 E CA -0.273 56.151 56.400 0.040 0.000 0.802 677 E CB 0.906 30.630 29.700 0.039 0.000 1.267 677 E HN 0.551 nan 8.360 nan 0.000 0.406 678 K N 3.458 123.879 120.400 0.035 0.000 3.148 678 K HA -0.241 4.044 4.320 -0.059 0.000 0.267 678 K C 0.733 177.354 176.600 0.035 0.000 0.996 678 K CA 0.859 57.166 56.287 0.034 0.000 0.737 678 K CB -1.646 30.870 32.500 0.026 0.000 1.308 678 K HN 1.074 nan 8.250 nan 0.000 0.470 679 G N -0.539 108.285 108.800 0.039 0.000 2.184 679 G HA2 -0.372 3.553 3.960 -0.059 0.000 0.264 679 G HA3 -0.372 3.553 3.960 -0.059 0.000 0.264 679 G C -0.010 174.902 174.900 0.020 0.000 0.975 679 G CA 1.036 46.159 45.100 0.039 0.000 0.642 679 G HN 0.384 nan 8.290 nan 0.000 0.536 680 K N -0.351 120.058 120.400 0.015 0.000 2.208 680 K HA 0.697 4.982 4.320 -0.059 0.000 0.247 680 K C 0.179 176.777 176.600 -0.003 0.000 0.953 680 K CA -1.036 55.254 56.287 0.004 0.000 0.837 680 K CB 1.801 34.307 32.500 0.010 0.000 1.131 680 K HN 0.130 nan 8.250 nan 0.000 0.431 681 I N 3.190 123.750 120.570 -0.016 0.000 2.308 681 I HA -0.020 4.114 4.170 -0.059 0.000 0.293 681 I C 0.919 177.036 176.117 -0.001 0.000 1.078 681 I CA -0.183 61.107 61.300 -0.016 0.000 1.292 681 I CB 0.808 38.785 38.000 -0.038 0.000 1.423 681 I HN 0.466 nan 8.210 nan 0.000 0.493 682 V N 5.166 125.088 119.914 0.012 0.000 2.599 682 V HA 0.041 4.126 4.120 -0.059 0.000 0.245 682 V C 0.697 176.799 176.094 0.014 0.000 1.046 682 V CA 1.136 63.446 62.300 0.017 0.000 1.065 682 V CB -0.364 31.477 31.823 0.031 0.000 0.703 682 V HN 0.703 nan 8.190 nan 0.000 0.464 683 E N -0.670 119.539 120.200 0.015 0.000 2.340 683 E HA 0.644 4.959 4.350 -0.059 0.000 0.273 683 E C -0.829 175.754 176.600 -0.029 0.000 0.891 683 E CA -0.411 55.987 56.400 -0.003 0.000 0.757 683 E CB 2.503 32.212 29.700 0.016 0.000 1.231 683 E HN 0.197 nan 8.360 nan 0.000 0.439 684 Q N 1.257 121.024 119.800 -0.056 0.000 2.327 684 Q HA 0.597 4.902 4.340 -0.059 0.000 0.265 684 Q C -1.135 174.812 176.000 -0.087 0.000 0.993 684 Q CA -0.440 55.324 55.803 -0.065 0.000 0.885 684 Q CB 1.910 30.625 28.738 -0.039 0.000 1.379 684 Q HN 0.768 nan 8.270 nan 0.000 0.408 685 G N 2.366 111.102 108.800 -0.108 0.000 2.369 685 G HA2 0.020 3.944 3.960 -0.059 0.000 0.293 685 G HA3 0.020 3.944 3.960 -0.059 0.000 0.293 685 G C -1.566 173.252 174.900 -0.137 0.000 1.301 685 G CA -1.026 44.009 45.100 -0.109 0.000 0.913 685 G HN 0.464 nan 8.290 nan 0.000 0.540 686 K N -0.843 119.493 120.400 -0.106 0.000 2.286 686 K HA 0.219 4.504 4.320 -0.059 0.000 0.256 686 K C 1.408 177.922 176.600 -0.144 0.000 0.999 686 K CA 0.270 56.507 56.287 -0.083 0.000 0.908 686 K CB 0.587 33.062 32.500 -0.041 0.000 0.981 686 K HN 0.730 nan 8.250 nan 0.000 0.500 687 H N 2.119 121.089 119.070 -0.168 0.000 2.254 687 H HA -0.158 4.363 4.556 -0.059 0.000 0.294 687 H C 1.191 176.424 175.328 -0.159 0.000 1.071 687 H CA 2.229 58.168 56.048 -0.181 0.000 1.228 687 H CB 0.244 29.979 29.762 -0.044 0.000 1.358 687 H HN 0.462 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-0.085 0.000 1.115 691 L CA 1.133 55.886 54.840 -0.147 0.000 0.820 691 L CB -0.145 41.683 42.059 -0.385 0.000 0.944 691 L HN 0.036 nan 8.230 nan 0.000 0.452 692 S N -0.767 114.880 115.700 -0.089 0.000 2.368 692 S HA -0.063 4.371 4.470 -0.059 0.000 0.225 692 S C 0.672 175.259 174.600 -0.022 0.000 1.030 692 S CA 0.588 58.757 58.200 -0.051 0.000 0.999 692 S CB -0.301 62.867 63.200 -0.053 0.000 0.844 692 S HN 0.390 nan 8.310 nan 0.000 0.459 693 E N 1.489 121.679 120.200 -0.016 0.000 2.376 693 E HA 0.076 4.391 4.350 -0.059 0.000 0.266 693 E C -1.738 174.878 176.600 0.027 0.000 1.009 693 E CA -1.531 54.871 56.400 0.005 0.000 0.902 693 E CB 0.549 30.253 29.700 0.007 0.000 0.972 693 E HN 0.151 nan 8.360 nan 0.000 0.439 694 P HA -0.125 nan 4.420 nan 0.000 0.213 694 P C 0.356 177.691 177.300 0.058 0.000 1.170 694 P CA 1.229 64.353 63.100 0.040 0.000 0.889 694 P CB 0.198 31.915 31.700 0.029 0.000 0.782 695 E N -0.062 120.167 120.200 0.048 0.000 2.511 695 E HA 0.237 4.552 4.350 -0.059 0.000 0.214 695 E C -0.303 176.331 176.600 0.057 0.000 1.062 695 E CA -0.438 55.994 56.400 0.053 0.000 1.213 695 E CB -0.281 29.435 29.700 0.026 0.000 1.214 695 E HN 0.086 nan 8.360 nan 0.000 0.441 696 S N 0.079 115.826 115.700 0.078 0.000 2.601 696 S HA 0.113 4.548 4.470 -0.059 0.000 0.271 696 S C 0.926 175.614 174.600 0.147 0.000 1.305 696 S CA -0.843 57.413 58.200 0.093 0.000 1.022 696 S CB 1.605 64.859 63.200 0.090 0.000 0.940 696 S HN 0.287 nan 8.310 nan 0.000 0.525 697 L N 1.691 123.002 121.223 0.146 0.000 2.046 697 L HA 0.003 4.308 4.340 -0.059 0.000 0.208 697 L C 2.115 179.135 176.870 0.250 0.000 1.077 697 L CA 1.796 56.752 54.840 0.194 0.000 0.747 697 L CB -1.296 40.850 42.059 0.145 0.000 0.896 697 L HN 0.914 nan 8.230 nan 0.000 0.432 698 Y N -0.731 119.630 120.300 0.101 0.000 2.128 698 Y HA -0.319 4.197 4.550 -0.057 0.000 0.284 698 Y C 2.957 178.919 175.900 0.105 0.000 1.154 698 Y CA 2.148 60.300 58.100 0.086 0.000 1.149 698 Y CB -0.505 37.973 38.460 0.029 0.000 0.976 698 Y HN 0.308 nan 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0.000 1.129 702 Y CA 1.524 59.470 58.100 -0.256 0.000 1.161 702 Y CB -0.087 38.228 38.460 -0.242 0.000 0.997 702 Y HN 0.103 nan 8.280 nan 0.000 0.522 703 Q N 1.067 120.801 119.800 -0.110 0.000 2.096 703 Q HA -0.184 4.121 4.340 -0.059 0.000 0.204 703 Q C 0.534 176.382 176.000 -0.253 0.000 0.982 703 Q CA 0.976 56.685 55.803 -0.158 0.000 0.850 703 Q CB -0.603 28.104 28.738 -0.052 0.000 0.901 703 Q HN 0.519 nan 8.270 nan 0.000 0.422 704 L N 3.123 124.141 121.223 -0.340 0.000 2.654 704 L HA -0.086 4.218 4.340 -0.059 0.000 0.271 704 L C -0.316 176.396 176.870 -0.263 0.000 1.169 704 L CA 0.276 54.912 54.840 -0.339 0.000 0.947 704 L CB -0.016 41.747 42.059 -0.493 0.000 1.232 704 L HN 0.373 nan 8.230 nan 0.000 0.486 705 Q N 2.435 122.113 119.800 -0.202 0.000 2.443 705 Q HA -0.225 4.079 4.340 -0.059 0.000 0.362 705 Q C 0.711 176.564 176.000 -0.246 0.000 1.423 705 Q CA 1.056 56.754 55.803 -0.175 0.000 1.037 705 Q CB -0.994 27.671 28.738 -0.121 0.000 1.208 705 Q HN 0.648 nan 8.270 nan 0.000 0.334 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