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 2wnt_1_B DATA FIRST_RESID 415 DATA SEQUENCE SDGYVVKETI GVGSYSECKR CVHKATNMEY AVKVIDKSKR DPSEEIEILL DATA SEQUENCE RYGQHPNIIT LKDVYDDGKH VYLVTELMRG GELLDKILRQ KFFSEREASF DATA SEQUENCE VLHTIGKTVE YLHSQGVVHR DLKPSNILYV DESGNPECLR ICDFGFAKQL DATA SEQUENCE RAENGLLMTP CYXXXXXXXX XXKRQGYDEG CDIWSLGILL YTMLAGYTPF DATA SEQUENCE ANGPSDTPEE ILTRIGSGKF TLSGGNWNTV SETAKDLVSK MLHVDPHQRL DATA SEQUENCE TAKQVLQHPW VTQKDKLPQS QLSHQDLQLV KGAMAATYSA LNSSK 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 415 S HA 0.000 nan 4.470 nan 0.000 0.327 415 S C 0.000 174.482 174.600 -0.197 0.000 1.055 415 S CA 0.000 57.984 58.200 -0.360 0.000 1.107 415 S CB 0.000 62.958 63.200 -0.404 0.000 0.593 416 D N 0.928 121.217 120.400 -0.185 0.000 2.354 416 D HA 0.502 5.152 4.640 0.017 0.000 0.209 416 D C 1.511 177.740 176.300 -0.119 0.000 1.015 416 D CA 1.411 55.343 54.000 -0.113 0.000 0.867 416 D CB -0.109 40.646 40.800 -0.075 0.000 0.933 416 D HN 0.994 nan 8.370 nan 0.000 0.520 417 G N -1.577 107.125 108.800 -0.163 0.000 3.274 417 G HA2 0.423 4.393 3.960 0.017 0.000 0.250 417 G HA3 0.423 4.393 3.960 0.017 0.000 0.250 417 G C -0.215 174.391 174.900 -0.490 0.000 1.024 417 G CA -0.089 44.838 45.100 -0.288 0.000 0.840 417 G HN 0.388 nan 8.290 nan 0.000 0.522 418 Y N -0.410 119.809 120.300 -0.135 0.000 2.477 418 Y HA 0.574 5.134 4.550 0.017 0.000 0.347 418 Y C -0.440 175.410 175.900 -0.083 0.000 0.981 418 Y CA -1.099 56.948 58.100 -0.089 0.000 1.033 418 Y CB 2.585 40.980 38.460 -0.107 0.000 1.245 418 Y HN -0.177 nan 8.280 nan 0.000 0.455 419 V N 3.879 123.859 119.914 0.110 0.000 2.370 419 V HA 0.300 4.430 4.120 0.017 0.000 0.283 419 V C -0.273 175.860 176.094 0.066 0.000 1.023 419 V CA -0.927 61.406 62.300 0.054 0.000 0.857 419 V CB 1.296 33.137 31.823 0.030 0.000 0.985 419 V HN 0.552 nan 8.190 nan 0.000 0.443 420 V N 6.914 126.848 119.914 0.033 0.000 2.555 420 V HA 0.290 4.420 4.120 0.017 0.000 0.286 420 V C 0.612 176.722 176.094 0.027 0.000 1.044 420 V CA -0.120 62.196 62.300 0.028 0.000 1.026 420 V CB 1.117 32.943 31.823 0.005 0.000 0.981 420 V HN 0.823 nan 8.190 nan 0.000 0.480 421 K N 3.247 123.667 120.400 0.033 0.000 2.385 421 K HA 0.378 4.708 4.320 0.017 0.000 0.274 421 K C 0.555 177.169 176.600 0.023 0.000 0.981 421 K CA -0.575 55.728 56.287 0.027 0.000 1.400 421 K CB 0.076 32.595 32.500 0.032 0.000 2.019 421 K HN 0.771 nan 8.250 nan 0.000 0.855 422 E N 1.331 121.545 120.200 0.022 0.000 2.416 422 E HA 0.049 4.410 4.350 0.017 0.000 0.254 422 E C -0.748 175.865 176.600 0.023 0.000 1.241 422 E CA 0.179 56.591 56.400 0.020 0.000 0.969 422 E CB 0.114 29.825 29.700 0.018 0.000 0.999 422 E HN 0.224 nan 8.360 nan 0.000 0.481 423 T N 1.401 115.968 114.554 0.021 0.000 2.837 423 T HA 0.349 4.709 4.350 0.017 0.000 0.285 423 T C 1.137 175.851 174.700 0.024 0.000 0.984 423 T CA -0.484 61.630 62.100 0.023 0.000 1.049 423 T CB 0.620 69.500 68.868 0.020 0.000 0.947 423 T HN 0.421 nan 8.240 nan 0.000 0.472 424 I N 1.132 121.719 120.570 0.028 0.000 2.810 424 I HA 0.350 4.530 4.170 0.017 0.000 0.262 424 I C 1.391 177.524 176.117 0.028 0.000 1.131 424 I CA 0.122 61.440 61.300 0.029 0.000 1.453 424 I CB 0.157 38.178 38.000 0.034 0.000 1.161 424 I HN 0.688 nan 8.210 nan 0.000 0.444 425 G N -0.040 108.777 108.800 0.029 0.000 2.623 425 G HA2 0.547 4.517 3.960 0.017 0.000 0.290 425 G HA3 0.547 4.517 3.960 0.017 0.000 0.290 425 G C -1.955 172.962 174.900 0.028 0.000 1.437 425 G CA -0.356 44.761 45.100 0.028 0.000 0.798 425 G HN -0.166 nan 8.290 nan 0.000 0.488 426 V N 0.073 120.004 119.914 0.029 0.000 2.737 426 V HA 0.792 4.922 4.120 0.017 0.000 0.298 426 V C 0.155 176.267 176.094 0.031 0.000 1.163 426 V CA 0.544 62.861 62.300 0.028 0.000 0.925 426 V CB 1.394 33.232 31.823 0.026 0.000 1.037 426 V HN 1.646 nan 8.190 nan 0.000 0.433 427 G N 3.170 111.988 108.800 0.030 0.000 2.552 427 G HA2 0.606 4.576 3.960 0.017 0.000 0.318 427 G HA3 0.606 4.576 3.960 0.017 0.000 0.318 427 G C 0.963 175.880 174.900 0.028 0.000 1.240 427 G CA 0.030 45.151 45.100 0.035 0.000 1.002 427 G HN 1.450 nan 8.290 nan 0.000 0.493 428 S N -2.306 113.413 115.700 0.032 0.000 2.555 428 S HA 0.277 4.757 4.470 0.017 0.000 0.230 428 S C 1.424 176.028 174.600 0.008 0.000 0.978 428 S CA 1.853 60.067 58.200 0.024 0.000 0.934 428 S CB -0.579 62.641 63.200 0.034 0.000 0.766 428 S HN 1.424 nan 8.310 nan 0.000 0.533 429 Y N -0.101 120.197 120.300 -0.005 0.000 2.448 429 Y HA 0.569 5.130 4.550 0.017 0.000 0.257 429 Y C 0.872 176.760 175.900 -0.020 0.000 1.089 429 Y CA 0.406 58.490 58.100 -0.027 0.000 1.245 429 Y CB -0.218 38.206 38.460 -0.061 0.000 1.282 429 Y HN 0.673 nan 8.280 nan 0.000 0.529 430 S N 0.272 115.970 115.700 -0.004 0.000 2.547 430 S HA 0.530 5.010 4.470 0.017 0.000 0.270 430 S C -1.603 173.007 174.600 0.017 0.000 1.150 430 S CA -0.248 57.955 58.200 0.004 0.000 0.850 430 S CB 1.733 64.925 63.200 -0.014 0.000 1.118 430 S HN 0.809 nan 8.310 nan 0.000 0.461 431 E N -0.069 120.143 120.200 0.021 0.000 2.218 431 E HA 0.539 4.900 4.350 0.017 0.000 0.263 431 E C -1.095 175.521 176.600 0.027 0.000 0.879 431 E CA -0.918 55.496 56.400 0.024 0.000 0.762 431 E CB 1.523 31.236 29.700 0.022 0.000 1.166 431 E HN 0.639 nan 8.360 nan 0.000 0.415 432 C N 4.688 124.007 119.300 0.031 0.000 2.347 432 C HA 0.467 4.938 4.460 0.017 0.000 0.353 432 C C -0.481 174.531 174.990 0.036 0.000 1.273 432 C CA -0.219 58.822 59.018 0.037 0.000 1.861 432 C CB -0.969 26.796 27.740 0.041 0.000 2.420 432 C HN 0.831 nan 8.230 nan 0.000 0.542 433 K N 4.858 125.281 120.400 0.039 0.000 2.443 433 K HA 0.527 4.858 4.320 0.017 0.000 0.251 433 K C -0.958 175.667 176.600 0.043 0.000 0.972 433 K CA -0.856 55.453 56.287 0.037 0.000 0.833 433 K CB 1.535 34.054 32.500 0.031 0.000 1.317 433 K HN 0.675 nan 8.250 nan 0.000 0.441 434 R N 1.114 121.640 120.500 0.043 0.000 2.340 434 R HA 0.287 4.637 4.340 0.017 0.000 0.300 434 R C -0.615 175.721 176.300 0.061 0.000 1.069 434 R CA -0.356 55.776 56.100 0.053 0.000 0.984 434 R CB 0.293 30.619 30.300 0.042 0.000 1.003 434 R HN 0.911 nan 8.270 nan 0.000 0.459 435 C N 1.391 120.746 119.300 0.091 0.000 2.971 435 C HA 0.805 5.275 4.460 0.017 0.000 0.310 435 C C -0.717 174.394 174.990 0.201 0.000 1.285 435 C CA -0.961 58.130 59.018 0.122 0.000 1.593 435 C CB 1.296 29.089 27.740 0.089 0.000 2.076 435 C HN 0.489 nan 8.230 nan 0.000 0.472 436 V N 1.118 121.164 119.914 0.219 0.000 2.444 436 V HA 0.609 4.740 4.120 0.017 0.000 0.294 436 V C 0.907 177.154 176.094 0.256 0.000 1.022 436 V CA 0.271 62.703 62.300 0.220 0.000 0.850 436 V CB 0.753 32.639 31.823 0.105 0.000 0.992 436 V HN 1.369 nan 8.190 nan 0.000 0.426 437 H N 2.849 122.108 119.070 0.316 0.000 3.046 437 H HA 0.239 4.805 4.556 0.017 0.000 0.303 437 H C 0.950 176.244 175.328 -0.057 0.000 1.002 437 H CA 0.688 56.742 56.048 0.011 0.000 1.460 437 H CB 0.219 30.074 29.762 0.155 0.000 1.493 437 H HN 0.845 nan 8.280 nan 0.000 0.559 438 K N 2.318 122.614 120.400 -0.173 0.000 1.984 438 K HA -0.029 4.301 4.320 0.017 0.000 0.209 438 K C 2.951 179.504 176.600 -0.077 0.000 1.046 438 K CA 1.270 57.496 56.287 -0.101 0.000 0.934 438 K CB -0.140 32.289 32.500 -0.118 0.000 0.717 438 K HN 0.734 nan 8.250 nan 0.000 0.438 439 A N 0.835 123.591 122.820 -0.106 0.000 1.884 439 A HA -0.250 4.080 4.320 0.017 0.000 0.219 439 A C 2.339 179.906 177.584 -0.030 0.000 1.197 439 A CA 2.858 54.856 52.037 -0.066 0.000 0.637 439 A CB -1.462 17.493 19.000 -0.076 0.000 0.827 439 A HN 0.580 nan 8.150 nan 0.000 0.450 440 T N -2.457 112.090 114.554 -0.011 0.000 3.069 440 T HA 0.403 4.763 4.350 0.017 0.000 0.252 440 T C 1.016 175.735 174.700 0.032 0.000 1.053 440 T CA 1.414 63.528 62.100 0.023 0.000 0.964 440 T CB -1.206 67.698 68.868 0.059 0.000 1.005 440 T HN 1.867 nan 8.240 nan 0.000 0.532 441 N N -0.960 117.756 118.700 0.026 0.000 2.714 441 N HA 0.274 5.024 4.740 0.017 0.000 0.252 441 N C 0.200 175.730 175.510 0.035 0.000 1.014 441 N CA 1.502 54.569 53.050 0.028 0.000 0.735 441 N CB -2.617 35.877 38.487 0.010 0.000 0.924 441 N HN 1.658 nan 8.380 nan 0.000 0.540 442 M N -0.470 119.174 119.600 0.073 0.000 2.528 442 M HA 0.794 5.284 4.480 0.017 0.000 0.321 442 M C 0.151 176.411 176.300 -0.068 0.000 1.153 442 M CA -0.684 54.607 55.300 -0.015 0.000 0.951 442 M CB 0.753 33.332 32.600 -0.034 0.000 1.705 442 M HN 0.470 nan 8.290 nan 0.000 0.451 443 E N 1.572 121.650 120.200 -0.204 0.000 2.259 443 E HA 0.578 4.938 4.350 0.017 0.000 0.281 443 E C -1.583 174.799 176.600 -0.365 0.000 1.037 443 E CA 0.146 56.458 56.400 -0.147 0.000 0.854 443 E CB 0.740 30.386 29.700 -0.090 0.000 1.051 443 E HN 0.705 nan 8.360 nan 0.000 0.409 444 Y N 0.237 120.594 120.300 0.095 0.000 2.698 444 Y HA 0.621 5.181 4.550 0.017 0.000 0.332 444 Y C -0.177 175.747 175.900 0.041 0.000 1.119 444 Y CA -1.123 57.024 58.100 0.077 0.000 1.109 444 Y CB 1.554 40.078 38.460 0.107 0.000 1.308 444 Y HN 0.498 nan 8.280 nan 0.000 0.499 445 A N 0.739 123.689 122.820 0.217 0.000 2.343 445 A HA 0.683 5.013 4.320 0.017 0.000 0.316 445 A C -1.738 175.887 177.584 0.070 0.000 1.104 445 A CA -0.723 51.382 52.037 0.113 0.000 0.768 445 A CB 1.268 20.326 19.000 0.097 0.000 1.213 445 A HN 0.535 nan 8.150 nan 0.000 0.456 446 V N 2.880 122.815 119.914 0.036 0.000 2.448 446 V HA 0.526 4.656 4.120 0.017 0.000 0.295 446 V C -0.215 175.910 176.094 0.051 0.000 1.025 446 V CA -0.697 61.614 62.300 0.019 0.000 0.859 446 V CB 1.464 33.274 31.823 -0.023 0.000 0.988 446 V HN 0.871 nan 8.190 nan 0.000 0.431 447 K N 5.717 126.150 120.400 0.056 0.000 2.264 447 K HA 0.523 4.854 4.320 0.017 0.000 0.277 447 K C -1.097 175.522 176.600 0.032 0.000 1.067 447 K CA -0.505 55.808 56.287 0.044 0.000 0.900 447 K CB 1.197 33.721 32.500 0.039 0.000 1.124 447 K HN 0.618 nan 8.250 nan 0.000 0.469 448 V N 7.136 127.062 119.914 0.019 0.000 2.353 448 V HA 0.276 4.406 4.120 0.017 0.000 0.264 448 V C 0.121 176.194 176.094 -0.036 0.000 1.049 448 V CA -0.500 61.771 62.300 -0.049 0.000 0.896 448 V CB 0.362 32.172 31.823 -0.022 0.000 1.025 448 V HN 0.648 nan 8.190 nan 0.000 0.475 449 I N 2.589 123.109 120.570 -0.083 0.000 2.404 449 I HA 0.400 4.580 4.170 0.017 0.000 0.293 449 I C 0.686 176.751 176.117 -0.086 0.000 0.992 449 I CA -0.482 60.784 61.300 -0.057 0.000 1.149 449 I CB 1.558 39.508 38.000 -0.083 0.000 1.315 449 I HN 0.667 nan 8.210 nan 0.000 0.446 450 D N 4.952 125.277 120.400 -0.124 0.000 2.359 450 D HA 0.363 5.014 4.640 0.017 0.000 0.250 450 D C 1.096 177.225 176.300 -0.286 0.000 1.264 450 D CA 0.261 54.021 54.000 -0.400 0.000 0.911 450 D CB 0.993 41.626 40.800 -0.279 0.000 1.056 450 D HN 0.797 nan 8.370 nan 0.000 0.499 451 K N 0.449 120.669 120.400 -0.300 0.000 2.074 451 K HA -0.123 4.208 4.320 0.017 0.000 0.209 451 K C 2.151 178.662 176.600 -0.149 0.000 1.048 451 K CA 1.999 58.178 56.287 -0.179 0.000 0.926 451 K CB -1.040 31.374 32.500 -0.143 0.000 0.713 451 K HN 1.093 nan 8.250 nan 0.000 0.444 452 S N -0.944 114.650 115.700 -0.177 0.000 3.048 452 S HA 0.388 4.868 4.470 0.017 0.000 0.254 452 S C 1.085 175.624 174.600 -0.103 0.000 1.084 452 S CA 0.991 59.117 58.200 -0.122 0.000 1.195 452 S CB -0.211 62.918 63.200 -0.117 0.000 0.870 452 S HN 0.870 nan 8.310 nan 0.000 0.483 453 K N -0.893 119.446 120.400 -0.102 0.000 2.614 453 K HA 0.591 4.921 4.320 0.017 0.000 0.183 453 K C 0.542 177.098 176.600 -0.074 0.000 1.792 453 K CA 0.556 56.797 56.287 -0.077 0.000 1.211 453 K CB -0.055 32.400 32.500 -0.075 0.000 1.735 453 K HN 0.835 nan 8.250 nan 0.000 0.587 454 R N 0.669 121.115 120.500 -0.089 0.000 2.739 454 R HA 0.681 5.031 4.340 0.017 0.000 0.271 454 R C -2.134 174.115 176.300 -0.084 0.000 1.010 454 R CA 0.062 56.109 56.100 -0.088 0.000 0.897 454 R CB 1.078 31.315 30.300 -0.105 0.000 1.236 454 R HN 0.235 nan 8.270 nan 0.000 0.466 455 D N 2.180 122.535 120.400 -0.074 0.000 2.461 455 D HA 0.396 5.046 4.640 0.017 0.000 0.240 455 D C -1.853 174.409 176.300 -0.063 0.000 1.094 455 D CA -1.969 51.993 54.000 -0.062 0.000 0.868 455 D CB 1.969 42.740 40.800 -0.047 0.000 1.062 455 D HN 0.317 nan 8.370 nan 0.000 0.530 456 P HA 0.032 nan 4.420 nan 0.000 0.253 456 P C 1.286 178.563 177.300 -0.037 0.000 1.281 456 P CA 0.047 63.112 63.100 -0.057 0.000 0.792 456 P CB 0.455 32.123 31.700 -0.053 0.000 1.193 457 S N 0.759 116.438 115.700 -0.035 0.000 2.368 457 S HA -0.293 4.188 4.470 0.017 0.000 0.226 457 S C 1.978 176.569 174.600 -0.016 0.000 1.044 457 S CA 1.856 60.041 58.200 -0.025 0.000 1.062 457 S CB -0.452 62.734 63.200 -0.023 0.000 0.931 457 S HN 0.273 nan 8.310 nan 0.000 0.440 458 E N 0.128 120.322 120.200 -0.009 0.000 2.106 458 E HA -0.154 4.207 4.350 0.017 0.000 0.192 458 E C 2.130 178.744 176.600 0.024 0.000 0.984 458 E CA 1.181 57.587 56.400 0.010 0.000 0.806 458 E CB -0.209 29.503 29.700 0.019 0.000 0.750 458 E HN 0.744 nan 8.360 nan 0.000 0.458 459 E N 0.378 120.588 120.200 0.016 0.000 2.077 459 E HA -0.203 4.157 4.350 0.017 0.000 0.193 459 E C 2.030 178.637 176.600 0.011 0.000 0.989 459 E CA 1.247 57.671 56.400 0.040 0.000 0.800 459 E CB -0.063 29.653 29.700 0.026 0.000 0.746 459 E HN 0.322 nan 8.360 nan 0.000 0.452 460 I N 0.930 121.495 120.570 -0.009 0.000 2.252 460 I HA -0.227 3.954 4.170 0.017 0.000 0.245 460 I C 2.927 179.020 176.117 -0.041 0.000 1.102 460 I CA 1.519 62.804 61.300 -0.025 0.000 1.385 460 I CB -0.737 37.248 38.000 -0.026 0.000 1.064 460 I HN 0.288 nan 8.210 nan 0.000 0.414 461 E N 1.463 121.642 120.200 -0.035 0.000 2.051 461 E HA -0.222 4.138 4.350 0.017 0.000 0.192 461 E C 1.998 178.554 176.600 -0.074 0.000 0.991 461 E CA 1.645 58.014 56.400 -0.052 0.000 0.799 461 E CB -1.021 28.660 29.700 -0.031 0.000 0.748 461 E HN 0.541 nan 8.360 nan 0.000 0.449 462 I N 0.024 120.582 120.570 -0.021 0.000 2.286 462 I HA -0.205 3.975 4.170 0.017 0.000 0.248 462 I C 2.717 178.787 176.117 -0.078 0.000 1.115 462 I CA 1.107 62.423 61.300 0.026 0.000 1.392 462 I CB -0.084 37.977 38.000 0.103 0.000 1.065 462 I HN 0.241 nan 8.210 nan 0.000 0.418 463 L N -0.120 121.026 121.223 -0.129 0.000 2.156 463 L HA -0.159 4.191 4.340 0.017 0.000 0.208 463 L C 2.433 179.238 176.870 -0.107 0.000 1.095 463 L CA 0.955 55.702 54.840 -0.156 0.000 0.770 463 L CB -0.302 41.688 42.059 -0.114 0.000 0.914 463 L HN 0.274 nan 8.230 nan 0.000 0.439 464 L N -0.594 120.565 121.223 -0.107 0.000 2.109 464 L HA -0.177 4.173 4.340 0.017 0.000 0.207 464 L C 2.767 179.548 176.870 -0.149 0.000 1.086 464 L CA 1.113 55.890 54.840 -0.104 0.000 0.760 464 L CB -0.364 41.638 42.059 -0.095 0.000 0.910 464 L HN 0.265 nan 8.230 nan 0.000 0.437 465 R N -0.760 119.585 120.500 -0.259 0.000 2.080 465 R HA -0.110 4.240 4.340 0.017 0.000 0.222 465 R C 1.519 177.540 176.300 -0.466 0.000 1.107 465 R CA 1.243 57.061 56.100 -0.470 0.000 0.980 465 R CB 0.114 29.930 30.300 -0.806 0.000 0.879 465 R HN 0.245 nan 8.270 nan 0.000 0.439 466 Y N -1.667 118.644 120.300 0.018 0.000 2.481 466 Y HA 0.363 4.923 4.550 0.017 0.000 0.247 466 Y C 1.670 177.596 175.900 0.044 0.000 1.151 466 Y CA -0.029 58.128 58.100 0.095 0.000 1.238 466 Y CB 0.541 39.075 38.460 0.124 0.000 1.179 466 Y HN 0.133 nan 8.280 nan 0.000 0.524 467 G N -0.052 108.784 108.800 0.060 0.000 2.708 467 G HA2 -0.041 3.930 3.960 0.017 0.000 0.210 467 G HA3 -0.041 3.930 3.960 0.017 0.000 0.210 467 G C 1.435 176.373 174.900 0.064 0.000 1.141 467 G CA 1.107 46.223 45.100 0.026 0.000 0.788 467 G HN 0.462 nan 8.290 nan 0.000 0.531 468 Q N -0.183 119.666 119.800 0.081 0.000 2.408 468 Q HA 0.122 4.473 4.340 0.017 0.000 0.205 468 Q C 1.091 177.126 176.000 0.058 0.000 0.919 468 Q CA -0.141 55.694 55.803 0.053 0.000 0.932 468 Q CB -0.478 28.276 28.738 0.026 0.000 1.058 468 Q HN 0.670 nan 8.270 nan 0.000 0.517 469 H N 1.231 120.304 119.070 0.005 0.000 2.964 469 H HA 0.064 4.630 4.556 0.016 0.000 0.328 469 H C -1.777 173.544 175.328 -0.011 0.000 1.030 469 H CA -1.607 54.415 56.048 -0.043 0.000 1.445 469 H CB 1.776 31.520 29.762 -0.030 0.000 1.449 469 H HN 0.054 nan 8.280 nan 0.000 0.581 470 P HA -0.124 nan 4.420 nan 0.000 0.217 470 P C 0.067 177.462 177.300 0.159 0.000 1.148 470 P CA 1.659 64.768 63.100 0.016 0.000 0.828 470 P CB 0.281 31.926 31.700 -0.091 0.000 0.783 471 N N -1.456 117.465 118.700 0.369 0.000 2.238 471 N HA 0.207 4.957 4.740 0.017 0.000 0.222 471 N C -0.050 175.568 175.510 0.180 0.000 1.133 471 N CA -0.108 53.083 53.050 0.235 0.000 0.854 471 N CB 0.161 38.768 38.487 0.200 0.000 1.041 471 N HN 0.140 nan 8.380 nan 0.000 0.510 472 I N 0.992 121.686 120.570 0.206 0.000 2.404 472 I HA 0.284 4.465 4.170 0.017 0.000 0.293 472 I C 0.139 176.343 176.117 0.145 0.000 0.992 472 I CA -1.099 60.303 61.300 0.170 0.000 1.149 472 I CB 2.055 40.119 38.000 0.107 0.000 1.315 472 I HN 0.055 nan 8.210 nan 0.000 0.446 473 I N 5.041 125.712 120.570 0.168 0.000 2.880 473 I HA -0.078 4.102 4.170 0.017 0.000 0.296 473 I C 0.095 176.264 176.117 0.087 0.000 1.220 473 I CA 0.804 62.183 61.300 0.132 0.000 1.435 473 I CB 0.604 38.700 38.000 0.160 0.000 1.339 473 I HN 0.582 nan 8.210 nan 0.000 0.583 474 T N 8.676 123.282 114.554 0.086 0.000 2.771 474 T HA 0.299 4.659 4.350 0.017 0.000 0.291 474 T C -0.239 174.495 174.700 0.057 0.000 0.954 474 T CA -0.494 61.645 62.100 0.066 0.000 1.045 474 T CB 1.001 69.916 68.868 0.078 0.000 0.917 474 T HN 0.356 nan 8.240 nan 0.000 0.484 475 L N 4.150 125.388 121.223 0.025 0.000 2.313 475 L HA 0.331 4.682 4.340 0.017 0.000 0.282 475 L C 0.912 177.784 176.870 0.003 0.000 1.092 475 L CA 0.413 55.260 54.840 0.010 0.000 0.831 475 L CB 0.292 42.342 42.059 -0.015 0.000 1.159 475 L HN 0.595 nan 8.230 nan 0.000 0.442 476 K N 2.848 123.245 120.400 -0.006 0.000 2.391 476 K HA 0.339 4.669 4.320 0.017 0.000 0.197 476 K C -0.192 176.376 176.600 -0.053 0.000 1.087 476 K CA 0.718 56.986 56.287 -0.031 0.000 1.012 476 K CB 0.644 33.108 32.500 -0.060 0.000 0.925 476 K HN 0.765 nan 8.250 nan 0.000 0.547 477 D N 0.319 120.687 120.400 -0.053 0.000 2.734 477 D HA 0.425 5.075 4.640 0.017 0.000 0.224 477 D C -1.313 174.934 176.300 -0.090 0.000 1.222 477 D CA -0.612 53.340 54.000 -0.079 0.000 0.761 477 D CB 1.784 42.608 40.800 0.041 0.000 1.569 477 D HN -0.130 nan 8.370 nan 0.000 0.477 478 V N 1.360 121.137 119.914 -0.228 0.000 2.577 478 V HA 0.790 4.920 4.120 0.017 0.000 0.303 478 V C -1.344 174.578 176.094 -0.287 0.000 1.042 478 V CA -0.836 61.383 62.300 -0.134 0.000 0.872 478 V CB 1.058 32.829 31.823 -0.086 0.000 0.998 478 V HN 0.756 nan 8.190 nan 0.000 0.423 479 Y N 1.693 122.062 120.300 0.115 0.000 2.499 479 Y HA 0.686 5.247 4.550 0.017 0.000 0.347 479 Y C -0.135 175.915 175.900 0.249 0.000 0.987 479 Y CA -0.847 57.352 58.100 0.164 0.000 1.044 479 Y CB 2.300 40.840 38.460 0.133 0.000 1.245 479 Y HN 0.592 nan 8.280 nan 0.000 0.461 480 D N 1.810 122.419 120.400 0.348 0.000 2.586 480 D HA 0.079 4.730 4.640 0.017 0.000 0.254 480 D C -0.195 176.238 176.300 0.222 0.000 1.248 480 D CA -0.377 53.765 54.000 0.237 0.000 0.843 480 D CB 0.221 41.087 40.800 0.109 0.000 1.332 480 D HN 0.715 nan 8.370 nan 0.000 0.523 481 D N 1.394 121.979 120.400 0.308 0.000 2.378 481 D HA 0.059 4.710 4.640 0.017 0.000 0.222 481 D C 1.469 177.857 176.300 0.147 0.000 0.980 481 D CA 1.223 55.355 54.000 0.220 0.000 0.907 481 D CB 0.173 41.122 40.800 0.247 0.000 0.899 481 D HN 0.563 nan 8.370 nan 0.000 0.527 482 G N -0.464 108.409 108.800 0.122 0.000 2.799 482 G HA2 -0.273 3.697 3.960 0.017 0.000 0.200 482 G HA3 -0.273 3.697 3.960 0.017 0.000 0.200 482 G C 1.417 176.337 174.900 0.034 0.000 1.206 482 G CA 0.716 45.856 45.100 0.066 0.000 0.827 482 G HN 0.694 nan 8.290 nan 0.000 0.511 483 K N 0.094 120.530 120.400 0.060 0.000 2.098 483 K HA 0.475 4.806 4.320 0.017 0.000 0.203 483 K C 1.014 177.520 176.600 -0.156 0.000 1.051 483 K CA 1.728 58.011 56.287 -0.007 0.000 0.957 483 K CB -0.299 32.257 32.500 0.093 0.000 0.738 483 K HN 0.782 nan 8.250 nan 0.000 0.447 484 H N -1.588 117.440 119.070 -0.070 0.000 2.679 484 H HA 0.558 5.124 4.556 0.017 0.000 0.367 484 H C -0.788 174.331 175.328 -0.347 0.000 1.162 484 H CA -0.471 55.419 56.048 -0.263 0.000 1.181 484 H CB 2.330 31.827 29.762 -0.442 0.000 1.693 484 H HN 0.125 nan 8.280 nan 0.000 0.538 485 V N 0.774 120.514 119.914 -0.291 0.000 2.547 485 V HA 0.410 4.541 4.120 0.017 0.000 0.299 485 V C -1.044 174.822 176.094 -0.380 0.000 1.040 485 V CA -0.957 61.217 62.300 -0.211 0.000 0.913 485 V CB 0.927 32.698 31.823 -0.086 0.000 0.992 485 V HN 0.624 nan 8.190 nan 0.000 0.449 486 Y N 3.663 124.023 120.300 0.100 0.000 2.338 486 Y HA 0.628 5.188 4.550 0.017 0.000 0.328 486 Y C -0.120 175.817 175.900 0.063 0.000 0.965 486 Y CA -0.775 57.371 58.100 0.077 0.000 1.208 486 Y CB 1.660 40.170 38.460 0.082 0.000 1.132 486 Y HN 0.499 nan 8.280 nan 0.000 0.469 487 L N 5.143 126.443 121.223 0.129 0.000 2.259 487 L HA 0.443 4.793 4.340 0.017 0.000 0.288 487 L C -0.579 176.320 176.870 0.048 0.000 1.051 487 L CA -0.879 54.005 54.840 0.073 0.000 0.824 487 L CB 0.544 42.630 42.059 0.045 0.000 1.206 487 L HN 0.362 nan 8.230 nan 0.000 0.429 488 V N 2.735 122.656 119.914 0.012 0.000 2.432 488 V HA 0.479 4.609 4.120 0.017 0.000 0.275 488 V C 0.589 176.676 176.094 -0.012 0.000 1.043 488 V CA -0.250 62.009 62.300 -0.068 0.000 0.925 488 V CB 1.239 32.931 31.823 -0.219 0.000 0.985 488 V HN 0.914 nan 8.190 nan 0.000 0.466 489 T N 1.105 115.692 114.554 0.055 0.000 2.804 489 T HA 0.578 4.938 4.350 0.017 0.000 0.290 489 T C -0.464 174.380 174.700 0.239 0.000 1.099 489 T CA -1.025 61.143 62.100 0.113 0.000 1.011 489 T CB 1.699 70.628 68.868 0.101 0.000 1.291 489 T HN 0.712 nan 8.240 nan 0.000 0.523 490 E N 0.758 121.092 120.200 0.224 0.000 2.413 490 E HA 0.353 4.714 4.350 0.017 0.000 0.263 490 E C -0.556 176.137 176.600 0.155 0.000 1.015 490 E CA -0.906 55.634 56.400 0.234 0.000 0.916 490 E CB 0.400 30.194 29.700 0.156 0.000 0.947 490 E HN 0.494 nan 8.360 nan 0.000 0.440 491 L N 3.401 124.678 121.223 0.091 0.000 2.313 491 L HA 0.135 4.485 4.340 0.017 0.000 0.282 491 L C -0.420 176.476 176.870 0.045 0.000 1.092 491 L CA -0.144 54.728 54.840 0.053 0.000 0.831 491 L CB 0.813 42.868 42.059 -0.006 0.000 1.159 491 L HN 0.607 nan 8.230 nan 0.000 0.442 492 M N 6.169 125.804 119.600 0.059 0.000 2.725 492 M HA 0.212 4.702 4.480 0.017 0.000 0.322 492 M C 0.980 177.314 176.300 0.057 0.000 1.393 492 M CA 0.445 55.783 55.300 0.065 0.000 1.452 492 M CB -0.177 32.465 32.600 0.070 0.000 1.242 492 M HN 0.626 nan 8.290 nan 0.000 0.487 493 R N 0.695 121.223 120.500 0.047 0.000 2.235 493 R HA 0.021 4.371 4.340 0.017 0.000 0.213 493 R C 1.848 178.175 176.300 0.044 0.000 1.059 493 R CA 0.967 57.087 56.100 0.032 0.000 0.997 493 R CB -0.041 30.266 30.300 0.012 0.000 0.884 493 R HN 0.788 nan 8.270 nan 0.000 0.462 494 G N 0.630 109.479 108.800 0.080 0.000 2.920 494 G HA2 0.223 4.193 3.960 0.017 0.000 0.208 494 G HA3 0.223 4.193 3.960 0.017 0.000 0.208 494 G C 0.678 175.655 174.900 0.130 0.000 1.159 494 G CA 0.279 45.438 45.100 0.097 0.000 0.784 494 G HN 0.493 nan 8.290 nan 0.000 0.535 495 G N 0.135 108.998 108.800 0.104 0.000 2.749 495 G HA2 -0.245 3.725 3.960 0.017 0.000 0.242 495 G HA3 -0.245 3.725 3.960 0.017 0.000 0.242 495 G C -0.177 174.793 174.900 0.117 0.000 1.364 495 G CA -0.197 44.956 45.100 0.087 0.000 0.888 495 G HN 0.515 nan 8.290 nan 0.000 0.566 496 E N -0.367 119.876 120.200 0.071 0.000 2.373 496 E HA 0.341 4.701 4.350 0.017 0.000 0.263 496 E C 1.579 178.220 176.600 0.069 0.000 1.073 496 E CA -0.282 56.139 56.400 0.035 0.000 0.894 496 E CB 1.244 30.945 29.700 0.001 0.000 1.008 496 E HN 0.567 nan 8.360 nan 0.000 0.420 497 L N 3.270 124.475 121.223 -0.029 0.000 1.991 497 L HA -0.297 4.054 4.340 0.017 0.000 0.221 497 L C 1.862 178.743 176.870 0.017 0.000 1.079 497 L CA 1.933 56.755 54.840 -0.030 0.000 0.778 497 L CB -0.475 41.497 42.059 -0.145 0.000 0.893 497 L HN 0.673 nan 8.230 nan 0.000 0.437 498 L N -0.870 120.321 121.223 -0.053 0.000 2.046 498 L HA -0.230 4.120 4.340 0.017 0.000 0.208 498 L C 2.332 179.134 176.870 -0.113 0.000 1.077 498 L CA 1.391 56.166 54.840 -0.108 0.000 0.747 498 L CB -0.947 41.057 42.059 -0.090 0.000 0.896 498 L HN 0.365 nan 8.230 nan 0.000 0.432 499 D N 0.119 120.487 120.400 -0.053 0.000 2.133 499 D HA -0.224 4.426 4.640 0.017 0.000 0.195 499 D C 2.126 178.385 176.300 -0.068 0.000 0.997 499 D CA 1.390 55.360 54.000 -0.049 0.000 0.840 499 D CB 0.029 40.824 40.800 -0.008 0.000 0.947 499 D HN 0.111 nan 8.370 nan 0.000 0.452 500 K N 0.666 121.049 120.400 -0.028 0.000 1.991 500 K HA 0.015 4.345 4.320 0.017 0.000 0.207 500 K C 2.166 178.679 176.600 -0.146 0.000 1.045 500 K CA 0.624 56.877 56.287 -0.057 0.000 0.937 500 K CB -0.405 32.098 32.500 0.004 0.000 0.720 500 K HN 0.284 nan 8.250 nan 0.000 0.438 501 I N -1.668 118.763 120.570 -0.232 0.000 3.001 501 I HA -0.043 4.138 4.170 0.017 0.000 0.268 501 I C 0.856 176.605 176.117 -0.613 0.000 1.267 501 I CA 0.900 61.874 61.300 -0.543 0.000 1.472 501 I CB 0.040 37.408 38.000 -1.053 0.000 1.089 501 I HN -0.036 nan 8.210 nan 0.000 0.468 502 L N 0.234 121.154 121.223 -0.504 0.000 2.585 502 L HA 0.291 4.641 4.340 0.017 0.000 0.226 502 L C 1.973 178.507 176.870 -0.559 0.000 1.113 502 L CA 0.790 55.165 54.840 -0.774 0.000 0.876 502 L CB -0.517 41.174 42.059 -0.614 0.000 1.072 502 L HN 0.222 nan 8.230 nan 0.000 0.468 503 R N -2.062 118.292 120.500 -0.244 0.000 2.151 503 R HA 0.186 4.536 4.340 0.017 0.000 0.121 503 R C 1.653 177.940 176.300 -0.021 0.000 1.786 503 R CA -0.461 55.592 56.100 -0.079 0.000 1.534 503 R CB -0.183 30.082 30.300 -0.057 0.000 1.290 503 R HN -0.052 nan 8.270 nan 0.000 0.464 504 Q N 1.763 121.547 119.800 -0.026 0.000 2.077 504 Q HA -0.141 4.209 4.340 0.017 0.000 0.206 504 Q C 0.540 176.557 176.000 0.028 0.000 0.989 504 Q CA 1.371 57.173 55.803 -0.002 0.000 0.853 504 Q CB -0.315 28.409 28.738 -0.024 0.000 0.907 504 Q HN 0.150 nan 8.270 nan 0.000 0.418 505 K N 0.516 120.925 120.400 0.014 0.000 2.276 505 K HA 0.085 4.415 4.320 0.017 0.000 0.283 505 K C -0.706 175.996 176.600 0.171 0.000 1.044 505 K CA -0.411 55.922 56.287 0.076 0.000 0.944 505 K CB 0.346 32.869 32.500 0.039 0.000 1.012 505 K HN -0.156 nan 8.250 nan 0.000 0.472 506 F N 4.877 124.880 119.950 0.088 0.000 2.578 506 F HA 0.175 4.712 4.527 0.017 0.000 0.376 506 F C -1.012 174.915 175.800 0.211 0.000 1.085 506 F CA 0.438 58.507 58.000 0.115 0.000 1.260 506 F CB 0.230 39.259 39.000 0.050 0.000 1.095 506 F HN 0.487 nan 8.300 nan 0.000 0.573 507 F N 6.338 125.875 119.950 -0.689 0.000 2.730 507 F HA 0.415 4.953 4.527 0.017 0.000 0.335 507 F C -0.765 174.775 175.800 -0.433 0.000 1.212 507 F CA -0.331 57.455 58.000 -0.357 0.000 1.016 507 F CB 1.009 39.912 39.000 -0.163 0.000 1.290 507 F HN 0.567 nan 8.300 nan 0.000 0.495 508 S N 2.663 117.994 115.700 -0.614 0.000 2.810 508 S HA 0.461 4.942 4.470 0.017 0.000 0.315 508 S C 0.719 175.084 174.600 -0.391 0.000 1.138 508 S CA -0.735 57.240 58.200 -0.374 0.000 0.889 508 S CB 1.674 64.788 63.200 -0.143 0.000 1.236 508 S HN 0.619 nan 8.310 nan 0.000 0.548 509 E N 0.289 120.399 120.200 -0.151 0.000 2.160 509 E HA -0.190 4.170 4.350 0.017 0.000 0.195 509 E C 2.112 178.616 176.600 -0.161 0.000 0.991 509 E CA 0.934 57.327 56.400 -0.012 0.000 0.810 509 E CB -0.167 29.631 29.700 0.163 0.000 0.742 509 E HN 0.556 nan 8.360 nan 0.000 0.466 510 R N 1.171 121.581 120.500 -0.150 0.000 2.073 510 R HA -0.195 4.155 4.340 0.017 0.000 0.234 510 R C 1.786 178.089 176.300 0.005 0.000 1.134 510 R CA 1.693 57.735 56.100 -0.096 0.000 0.952 510 R CB 0.052 30.360 30.300 0.013 0.000 0.850 510 R HN -0.001 nan 8.270 nan 0.000 0.433 511 E N 0.268 120.395 120.200 -0.122 0.000 2.150 511 E HA -0.095 4.265 4.350 0.017 0.000 0.193 511 E C 1.731 178.249 176.600 -0.136 0.000 0.985 511 E CA 1.316 57.645 56.400 -0.119 0.000 0.814 511 E CB -0.167 29.373 29.700 -0.267 0.000 0.752 511 E HN 0.485 nan 8.360 nan 0.000 0.466 512 A N 0.222 122.807 122.820 -0.391 0.000 1.898 512 A HA -0.184 4.146 4.320 0.017 0.000 0.216 512 A C 2.316 180.004 177.584 0.174 0.000 1.181 512 A CA 1.734 53.781 52.037 0.017 0.000 0.620 512 A CB -0.816 18.275 19.000 0.153 0.000 0.819 512 A HN 0.256 nan 8.150 nan 0.000 0.442 513 S N -1.460 114.108 115.700 -0.220 0.000 2.400 513 S HA -0.138 4.343 4.470 0.017 0.000 0.232 513 S C 1.661 176.156 174.600 -0.175 0.000 1.025 513 S CA 1.460 59.315 58.200 -0.576 0.000 0.993 513 S CB -0.549 61.943 63.200 -1.179 0.000 0.808 513 S HN 0.478 nan 8.310 nan 0.000 0.478 514 F N 0.886 120.795 119.950 -0.069 0.000 2.186 514 F HA -0.019 4.520 4.527 0.020 0.000 0.299 514 F C 2.363 178.237 175.800 0.122 0.000 1.090 514 F CA 0.941 58.976 58.000 0.059 0.000 1.307 514 F CB -0.545 38.481 39.000 0.043 0.000 1.019 514 F HN 0.047 nan 8.300 nan 0.000 0.489 515 V N -0.144 119.966 119.914 0.328 0.000 2.261 515 V HA -0.286 3.844 4.120 0.017 0.000 0.246 515 V C 2.309 178.527 176.094 0.206 0.000 1.047 515 V CA 1.663 64.121 62.300 0.264 0.000 1.015 515 V CB -0.687 31.318 31.823 0.302 0.000 0.642 515 V HN 0.255 nan 8.190 nan 0.000 0.446 516 L N -0.353 121.012 121.223 0.237 0.000 2.042 516 L HA -0.225 4.126 4.340 0.017 0.000 0.210 516 L C 2.429 179.423 176.870 0.207 0.000 1.076 516 L CA 2.313 57.286 54.840 0.222 0.000 0.749 516 L CB -0.976 41.286 42.059 0.337 0.000 0.893 516 L HN 0.500 nan 8.230 nan 0.000 0.432 517 H N -1.642 117.467 119.070 0.065 0.000 2.326 517 H HA -0.151 4.415 4.556 0.015 0.000 0.301 517 H C 1.806 177.166 175.328 0.053 0.000 1.081 517 H CA 1.647 57.707 56.048 0.019 0.000 1.334 517 H CB 0.304 30.012 29.762 -0.090 0.000 1.385 517 H HN 0.383 nan 8.280 nan 0.000 0.504 518 T N 1.704 116.291 114.554 0.057 0.000 2.684 518 T HA -0.139 4.222 4.350 0.017 0.000 0.267 518 T C 2.067 176.780 174.700 0.022 0.000 1.036 518 T CA 1.327 63.430 62.100 0.005 0.000 1.148 518 T CB -0.078 68.837 68.868 0.079 0.000 0.863 518 T HN 0.215 nan 8.240 nan 0.000 0.436 519 I N 1.554 122.148 120.570 0.040 0.000 2.252 519 I HA -0.005 4.175 4.170 0.017 0.000 0.245 519 I C 2.927 179.041 176.117 -0.004 0.000 1.102 519 I CA 1.220 62.523 61.300 0.005 0.000 1.385 519 I CB -1.865 36.132 38.000 -0.005 0.000 1.064 519 I HN 0.327 nan 8.210 nan 0.000 0.414 520 G N 0.472 109.294 108.800 0.037 0.000 2.443 520 G HA2 -0.262 3.708 3.960 0.017 0.000 0.219 520 G HA3 -0.262 3.708 3.960 0.017 0.000 0.219 520 G C 1.811 176.725 174.900 0.023 0.000 1.131 520 G CA 0.601 45.721 45.100 0.033 0.000 0.775 520 G HN 0.361 nan 8.290 nan 0.000 0.547 521 K N -0.045 120.375 120.400 0.035 0.000 2.103 521 K HA -0.049 4.281 4.320 0.017 0.000 0.204 521 K C 2.394 179.028 176.600 0.057 0.000 1.052 521 K CA 1.469 57.781 56.287 0.042 0.000 0.945 521 K CB -0.173 32.305 32.500 -0.037 0.000 0.722 521 K HN 0.241 nan 8.250 nan 0.000 0.443 522 T N 0.526 115.082 114.554 0.003 0.000 2.915 522 T HA -0.060 4.301 4.350 0.017 0.000 0.269 522 T C 1.746 176.381 174.700 -0.108 0.000 1.071 522 T CA 0.947 62.963 62.100 -0.140 0.000 1.132 522 T CB 0.109 68.852 68.868 -0.208 0.000 0.878 522 T HN -0.011 nan 8.240 nan 0.000 0.479 523 V N 1.182 121.023 119.914 -0.121 0.000 2.488 523 V HA -0.052 4.078 4.120 0.017 0.000 0.246 523 V C 2.530 178.410 176.094 -0.357 0.000 1.046 523 V CA 1.315 63.464 62.300 -0.253 0.000 1.053 523 V CB -0.349 31.294 31.823 -0.300 0.000 0.679 523 V HN 0.511 nan 8.190 nan 0.000 0.458 524 E N -0.349 119.748 120.200 -0.173 0.000 2.077 524 E HA -0.291 4.069 4.350 0.017 0.000 0.193 524 E C 2.182 178.794 176.600 0.019 0.000 0.989 524 E CA 1.785 58.143 56.400 -0.070 0.000 0.800 524 E CB -0.238 29.480 29.700 0.031 0.000 0.746 524 E HN 0.684 nan 8.360 nan 0.000 0.452 525 Y N 1.267 121.537 120.300 -0.049 0.000 2.114 525 Y HA -0.217 4.341 4.550 0.014 0.000 0.284 525 Y C 2.003 177.858 175.900 -0.075 0.000 1.143 525 Y CA 1.750 59.839 58.100 -0.017 0.000 1.135 525 Y CB -0.462 38.022 38.460 0.039 0.000 0.980 525 Y HN 0.014 nan 8.280 nan 0.000 0.499 526 L N -0.530 120.555 121.223 -0.231 0.000 1.990 526 L HA -0.338 4.012 4.340 0.017 0.000 0.213 526 L C 2.579 179.362 176.870 -0.144 0.000 1.072 526 L CA 2.076 56.733 54.840 -0.307 0.000 0.755 526 L CB -0.975 41.053 42.059 -0.051 0.000 0.889 526 L HN 0.389 nan 8.230 nan 0.000 0.432 527 H N -0.870 118.120 119.070 -0.133 0.000 2.353 527 H HA -0.188 4.377 4.556 0.016 0.000 0.298 527 H C 2.556 177.819 175.328 -0.108 0.000 1.103 527 H CA 1.363 57.362 56.048 -0.082 0.000 1.293 527 H CB -0.023 29.727 29.762 -0.021 0.000 1.372 527 H HN 0.459 nan 8.280 nan 0.000 0.501 528 S N 0.644 116.340 115.700 -0.006 0.000 2.419 528 S HA -0.137 4.343 4.470 0.017 0.000 0.233 528 S C 1.734 176.264 174.600 -0.116 0.000 1.016 528 S CA 0.864 59.037 58.200 -0.045 0.000 0.974 528 S CB 0.056 63.237 63.200 -0.033 0.000 0.786 528 S HN 0.360 nan 8.310 nan 0.000 0.492 529 Q N 0.610 120.249 119.800 -0.268 0.000 2.360 529 Q HA 0.264 4.614 4.340 0.017 0.000 0.202 529 Q C 1.320 177.253 176.000 -0.112 0.000 0.915 529 Q CA 0.610 56.264 55.803 -0.248 0.000 0.943 529 Q CB 0.096 28.483 28.738 -0.584 0.000 1.064 529 Q HN 0.828 nan 8.270 nan 0.000 0.511 530 G N 0.394 109.150 108.800 -0.074 0.000 2.137 530 G HA2 -0.231 3.740 3.960 0.017 0.000 0.237 530 G HA3 -0.231 3.740 3.960 0.017 0.000 0.237 530 G C -0.026 174.867 174.900 -0.013 0.000 1.002 530 G CA 0.231 45.319 45.100 -0.021 0.000 0.702 530 G HN 0.210 nan 8.290 nan 0.000 0.515 531 V N 1.082 120.972 119.914 -0.039 0.000 2.398 531 V HA 0.670 4.800 4.120 0.017 0.000 0.286 531 V C 0.684 176.841 176.094 0.105 0.000 1.026 531 V CA -0.354 61.961 62.300 0.025 0.000 0.868 531 V CB 1.713 33.519 31.823 -0.029 0.000 0.982 531 V HN 1.001 nan 8.190 nan 0.000 0.443 532 V N 1.765 121.737 119.914 0.096 0.000 2.513 532 V HA 0.502 4.633 4.120 0.017 0.000 0.299 532 V C 0.961 177.156 176.094 0.169 0.000 1.035 532 V CA -0.367 62.008 62.300 0.126 0.000 0.889 532 V CB 1.478 33.303 31.823 0.002 0.000 0.988 532 V HN 0.877 nan 8.190 nan 0.000 0.440 533 H N 4.326 123.454 119.070 0.096 0.000 2.384 533 H HA 0.113 4.679 4.556 0.017 0.000 0.300 533 H C 1.459 176.793 175.328 0.009 0.000 1.057 533 H CA 1.886 57.926 56.048 -0.014 0.000 1.370 533 H CB 0.356 30.024 29.762 -0.157 0.000 1.417 533 H HN 0.884 nan 8.280 nan 0.000 0.527 534 R N -0.556 120.054 120.500 0.183 0.000 3.884 534 R HA -0.193 4.157 4.340 0.017 0.000 0.464 534 R C -0.419 175.927 176.300 0.077 0.000 0.963 534 R CA 1.338 57.495 56.100 0.094 0.000 1.408 534 R CB -1.671 28.651 30.300 0.037 0.000 2.054 534 R HN 0.330 nan 8.270 nan 0.000 0.522 535 D N 0.334 120.887 120.400 0.256 0.000 2.952 535 D HA 0.225 4.875 4.640 0.017 0.000 0.373 535 D C -0.227 176.179 176.300 0.177 0.000 1.360 535 D CA -0.205 53.881 54.000 0.144 0.000 0.788 535 D CB 0.306 41.142 40.800 0.060 0.000 1.192 535 D HN 0.124 nan 8.370 nan 0.000 0.462 536 L N 2.065 123.336 121.223 0.080 0.000 2.650 536 L HA 0.138 4.488 4.340 0.017 0.000 0.239 536 L C 0.713 177.485 176.870 -0.164 0.000 1.412 536 L CA -0.008 54.728 54.840 -0.174 0.000 1.219 536 L CB -0.555 41.420 42.059 -0.140 0.000 1.534 536 L HN 0.067 nan 8.230 nan 0.000 0.430 537 K N -0.859 119.341 120.400 -0.332 0.000 2.118 537 K HA 0.361 4.691 4.320 0.017 0.000 0.264 537 K C -2.098 174.339 176.600 -0.271 0.000 1.000 537 K CA -1.756 54.204 56.287 -0.545 0.000 0.929 537 K CB 0.816 32.647 32.500 -1.116 0.000 1.021 537 K HN -0.192 nan 8.250 nan 0.000 0.463 538 P HA -0.247 nan 4.420 nan 0.000 0.217 538 P C 1.172 178.406 177.300 -0.111 0.000 1.148 538 P CA 1.646 64.679 63.100 -0.112 0.000 0.828 538 P CB 0.023 31.687 31.700 -0.061 0.000 0.783 539 S N -2.161 113.470 115.700 -0.115 0.000 2.547 539 S HA -0.041 4.439 4.470 0.017 0.000 0.235 539 S C 1.533 176.093 174.600 -0.068 0.000 0.980 539 S CA 0.724 58.878 58.200 -0.076 0.000 0.941 539 S CB -0.969 62.195 63.200 -0.060 0.000 0.763 539 S HN 0.070 nan 8.310 nan 0.000 0.532 540 N N 0.915 119.557 118.700 -0.097 0.000 2.280 540 N HA 0.360 5.110 4.740 0.017 0.000 0.192 540 N C -0.500 174.957 175.510 -0.088 0.000 1.109 540 N CA 0.154 53.163 53.050 -0.069 0.000 0.855 540 N CB 0.222 38.667 38.487 -0.069 0.000 0.974 540 N HN 0.516 nan 8.380 nan 0.000 0.482 541 I N 1.447 121.950 120.570 -0.111 0.000 2.355 541 I HA 0.318 4.499 4.170 0.017 0.000 0.288 541 I C -0.517 175.506 176.117 -0.156 0.000 0.999 541 I CA -0.420 60.799 61.300 -0.136 0.000 1.163 541 I CB 1.240 39.143 38.000 -0.162 0.000 1.316 541 I HN -0.302 nan 8.210 nan 0.000 0.454 542 L N 5.613 126.747 121.223 -0.148 0.000 2.283 542 L HA 0.549 4.899 4.340 0.017 0.000 0.259 542 L C -1.287 175.473 176.870 -0.182 0.000 1.027 542 L CA -0.915 53.856 54.840 -0.115 0.000 0.828 542 L CB 1.971 44.027 42.059 -0.006 0.000 1.380 542 L HN 0.293 nan 8.230 nan 0.000 0.425 543 Y N -0.316 119.996 120.300 0.020 0.000 2.341 543 Y HA 0.226 4.786 4.550 0.017 0.000 0.337 543 Y C 0.677 176.591 175.900 0.024 0.000 1.014 543 Y CA -0.269 57.845 58.100 0.023 0.000 1.111 543 Y CB 1.905 40.374 38.460 0.014 0.000 1.194 543 Y HN 0.233 nan 8.280 nan 0.000 0.462 544 V N 2.129 122.156 119.914 0.190 0.000 2.626 544 V HA -0.126 4.004 4.120 0.017 0.000 0.252 544 V C 0.070 176.220 176.094 0.094 0.000 1.067 544 V CA 2.331 64.702 62.300 0.117 0.000 1.081 544 V CB -0.429 31.450 31.823 0.094 0.000 0.686 544 V HN 0.956 nan 8.190 nan 0.000 0.468 545 D N -2.497 117.965 120.400 0.104 0.000 2.610 545 D HA 0.217 4.867 4.640 0.017 0.000 0.271 545 D C 0.150 176.448 176.300 -0.004 0.000 1.174 545 D CA -0.617 53.408 54.000 0.042 0.000 0.949 545 D CB 0.742 41.553 40.800 0.019 0.000 1.430 545 D HN 0.033 nan 8.370 nan 0.000 0.467 546 E N -0.725 119.454 120.200 -0.036 0.000 2.494 546 E HA 0.012 4.372 4.350 0.017 0.000 0.193 546 E C 1.121 177.642 176.600 -0.131 0.000 1.074 546 E CA 0.421 56.773 56.400 -0.080 0.000 0.867 546 E CB 0.025 29.695 29.700 -0.050 0.000 0.924 546 E HN 0.475 nan 8.360 nan 0.000 0.502 547 S N -0.716 114.906 115.700 -0.129 0.000 2.436 547 S HA -0.006 4.474 4.470 0.017 0.000 0.228 547 S C 1.878 176.351 174.600 -0.211 0.000 1.014 547 S CA 0.521 58.645 58.200 -0.127 0.000 0.950 547 S CB -0.103 63.054 63.200 -0.073 0.000 0.784 547 S HN 0.337 nan 8.310 nan 0.000 0.504 548 G N 1.657 110.202 108.800 -0.426 0.000 2.153 548 G HA2 -0.243 3.728 3.960 0.017 0.000 0.252 548 G HA3 -0.243 3.728 3.960 0.017 0.000 0.252 548 G C -0.231 174.529 174.900 -0.233 0.000 0.994 548 G CA 0.112 44.814 45.100 -0.662 0.000 0.698 548 G HN 0.568 nan 8.290 nan 0.000 0.521 549 N N 0.607 119.260 118.700 -0.078 0.000 2.530 549 N HA 0.325 5.076 4.740 0.017 0.000 0.273 549 N C -1.069 174.553 175.510 0.187 0.000 1.173 549 N CA -1.370 51.701 53.050 0.034 0.000 0.967 549 N CB 1.250 39.743 38.487 0.010 0.000 1.109 549 N HN 0.004 nan 8.380 nan 0.000 0.453 550 P HA -0.184 nan 4.420 nan 0.000 0.216 550 P C 1.179 178.578 177.300 0.165 0.000 1.153 550 P CA 1.376 64.599 63.100 0.204 0.000 0.858 550 P CB 0.224 32.036 31.700 0.188 0.000 0.789 551 E N -0.744 119.527 120.200 0.119 0.000 2.409 551 E HA -0.136 4.224 4.350 0.017 0.000 0.198 551 E C 1.071 177.735 176.600 0.106 0.000 1.024 551 E CA 0.984 57.439 56.400 0.091 0.000 0.861 551 E CB -1.412 28.323 29.700 0.059 0.000 0.788 551 E HN 0.243 nan 8.360 nan 0.000 0.521 552 C N 1.219 120.614 119.300 0.158 0.000 2.626 552 C HA 0.307 4.777 4.460 0.017 0.000 0.266 552 C C 1.209 176.308 174.990 0.181 0.000 1.317 552 C CA -0.637 58.495 59.018 0.189 0.000 1.716 552 C CB -1.188 26.695 27.740 0.239 0.000 1.819 552 C HN 0.313 nan 8.230 nan 0.000 0.578 553 L N 2.278 123.558 121.223 0.095 0.000 2.456 553 L HA 0.201 4.551 4.340 0.017 0.000 0.272 553 L C 0.347 177.208 176.870 -0.015 0.000 1.189 553 L CA 0.843 55.628 54.840 -0.092 0.000 0.846 553 L CB 0.213 42.206 42.059 -0.111 0.000 1.111 553 L HN 0.239 nan 8.230 nan 0.000 0.475 554 R N 4.099 124.573 120.500 -0.044 0.000 2.628 554 R HA 0.531 4.881 4.340 0.017 0.000 0.288 554 R C -0.861 175.448 176.300 0.014 0.000 0.980 554 R CA -0.768 55.350 56.100 0.029 0.000 0.891 554 R CB 1.948 32.287 30.300 0.064 0.000 1.188 554 R HN 0.520 nan 8.270 nan 0.000 0.450 555 I N 1.672 122.283 120.570 0.070 0.000 2.371 555 I HA 0.129 4.310 4.170 0.017 0.000 0.290 555 I C 0.702 176.963 176.117 0.240 0.000 1.028 555 I CA -0.147 61.194 61.300 0.068 0.000 1.345 555 I CB 1.043 39.074 38.000 0.053 0.000 1.407 555 I HN 0.599 nan 8.210 nan 0.000 0.501 556 C N 2.946 122.343 119.300 0.161 0.000 3.580 556 C HA 0.166 4.636 4.460 0.017 0.000 0.337 556 C C 0.538 175.683 174.990 0.259 0.000 1.412 556 C CA -0.019 59.131 59.018 0.219 0.000 1.797 556 C CB -0.540 27.270 27.740 0.115 0.000 2.470 556 C HN 0.788 nan 8.230 nan 0.000 0.691 557 D N -0.245 120.287 120.400 0.221 0.000 2.421 557 D HA 0.362 5.013 4.640 0.017 0.000 0.254 557 D C -0.378 175.926 176.300 0.007 0.000 1.238 557 D CA -0.313 53.792 54.000 0.176 0.000 0.919 557 D CB 0.214 41.082 40.800 0.114 0.000 1.152 557 D HN 0.212 nan 8.370 nan 0.000 0.552 558 F N 1.884 121.843 119.950 0.016 0.000 2.730 558 F HA 0.320 4.857 4.527 0.016 0.000 0.295 558 F C 2.010 177.732 175.800 -0.131 0.000 1.143 558 F CA -0.487 57.451 58.000 -0.103 0.000 1.367 558 F CB 1.092 40.098 39.000 0.010 0.000 0.970 558 F HN 0.557 nan 8.300 nan 0.000 0.514 559 G N -0.858 107.903 108.800 -0.065 0.000 2.650 559 G HA2 -0.138 3.832 3.960 0.017 0.000 0.214 559 G HA3 -0.138 3.832 3.960 0.017 0.000 0.214 559 G C 1.029 175.673 174.900 -0.426 0.000 1.136 559 G CA 0.506 45.471 45.100 -0.224 0.000 0.789 559 G HN 0.357 nan 8.290 nan 0.000 0.536 560 F N 0.681 120.549 119.950 -0.137 0.000 2.706 560 F HA 0.519 5.056 4.527 0.017 0.000 0.308 560 F C 1.641 177.368 175.800 -0.120 0.000 1.095 560 F CA -0.917 57.012 58.000 -0.118 0.000 1.244 560 F CB 0.348 39.274 39.000 -0.123 0.000 1.063 560 F HN 0.102 nan 8.300 nan 0.000 0.582 561 A N 1.461 124.271 122.820 -0.017 0.000 2.531 561 A HA 0.489 4.819 4.320 0.017 0.000 0.236 561 A C 0.412 178.048 177.584 0.088 0.000 1.062 561 A CA 0.420 52.477 52.037 0.033 0.000 0.760 561 A CB -0.284 18.823 19.000 0.179 0.000 0.995 561 A HN 0.268 nan 8.150 nan 0.000 0.501 562 K N 1.951 122.406 120.400 0.091 0.000 2.471 562 K HA 0.610 4.940 4.320 0.017 0.000 0.252 562 K C -0.659 175.987 176.600 0.078 0.000 0.938 562 K CA -0.646 55.686 56.287 0.074 0.000 0.796 562 K CB 1.356 33.889 32.500 0.055 0.000 1.161 562 K HN 0.986 nan 8.250 nan 0.000 0.425 563 Q N 1.980 121.827 119.800 0.078 0.000 2.322 563 Q HA 0.473 4.823 4.340 0.017 0.000 0.256 563 Q C -0.300 175.732 176.000 0.054 0.000 0.960 563 Q CA -0.653 55.198 55.803 0.079 0.000 0.934 563 Q CB 1.135 29.935 28.738 0.103 0.000 1.200 563 Q HN 0.713 nan 8.270 nan 0.000 0.435 564 L N 4.448 125.697 121.223 0.043 0.000 2.601 564 L HA 0.135 4.485 4.340 0.017 0.000 0.277 564 L C -0.864 176.032 176.870 0.043 0.000 1.219 564 L CA 1.351 56.212 54.840 0.036 0.000 0.915 564 L CB 0.135 42.212 42.059 0.029 0.000 1.160 564 L HN 0.755 nan 8.230 nan 0.000 0.494 565 R N 3.758 124.282 120.500 0.039 0.000 2.771 565 R HA 0.775 5.126 4.340 0.017 0.000 0.274 565 R C -0.700 175.625 176.300 0.041 0.000 0.987 565 R CA -0.587 55.535 56.100 0.038 0.000 0.908 565 R CB 1.693 32.010 30.300 0.029 0.000 1.213 565 R HN 0.841 nan 8.270 nan 0.000 0.468 566 A N 1.198 124.044 122.820 0.044 0.000 2.280 566 A HA 0.409 4.740 4.320 0.017 0.000 0.268 566 A C 1.348 178.952 177.584 0.033 0.000 1.111 566 A CA 0.456 52.523 52.037 0.049 0.000 0.814 566 A CB 0.016 19.052 19.000 0.061 0.000 1.093 566 A HN 0.939 nan 8.150 nan 0.000 0.498 567 E N 0.409 120.628 120.200 0.032 0.000 2.118 567 E HA -0.261 4.100 4.350 0.017 0.000 0.195 567 E C 1.068 177.678 176.600 0.017 0.000 0.992 567 E CA 1.916 58.329 56.400 0.022 0.000 0.804 567 E CB -1.040 28.672 29.700 0.020 0.000 0.741 567 E HN 0.867 nan 8.360 nan 0.000 0.458 568 N N -1.178 117.533 118.700 0.018 0.000 2.362 568 N HA 0.319 5.069 4.740 0.017 0.000 0.204 568 N C 1.353 176.868 175.510 0.008 0.000 1.166 568 N CA 0.894 53.951 53.050 0.012 0.000 0.831 568 N CB 0.632 39.126 38.487 0.011 0.000 1.008 568 N HN 0.691 nan 8.380 nan 0.000 0.472 569 G N -0.387 108.419 108.800 0.011 0.000 2.241 569 G HA2 -0.274 3.697 3.960 0.017 0.000 0.244 569 G HA3 -0.274 3.697 3.960 0.017 0.000 0.244 569 G C -0.127 174.777 174.900 0.007 0.000 0.998 569 G CA 0.028 45.133 45.100 0.008 0.000 0.621 569 G HN 0.360 nan 8.290 nan 0.000 0.519 570 L N 1.777 123.002 121.223 0.004 0.000 2.601 570 L HA 0.213 4.564 4.340 0.017 0.000 0.277 570 L C 1.459 178.330 176.870 0.002 0.000 1.219 570 L CA -0.248 54.588 54.840 -0.006 0.000 0.915 570 L CB 0.461 42.508 42.059 -0.020 0.000 1.160 570 L HN 0.165 nan 8.230 nan 0.000 0.494 571 L N 5.356 126.578 121.223 -0.001 0.000 2.485 571 L HA 0.217 4.568 4.340 0.017 0.000 0.275 571 L C 0.506 177.380 176.870 0.006 0.000 1.207 571 L CA 0.411 55.260 54.840 0.015 0.000 0.855 571 L CB 0.314 42.387 42.059 0.023 0.000 1.114 571 L HN 0.666 nan 8.230 nan 0.000 0.485 572 M N 1.045 120.666 119.600 0.034 0.000 2.531 572 M HA 0.611 5.101 4.480 0.017 0.000 0.286 572 M C 0.023 176.361 176.300 0.064 0.000 1.232 572 M CA -0.408 54.923 55.300 0.051 0.000 0.877 572 M CB 2.377 35.043 32.600 0.111 0.000 1.726 572 M HN 0.819 nan 8.290 nan 0.000 0.463 573 T N 0.009 114.612 114.554 0.082 0.000 2.945 573 T HA 0.603 4.963 4.350 0.017 0.000 0.286 573 T C -2.113 172.638 174.700 0.086 0.000 1.025 573 T CA -2.108 60.032 62.100 0.066 0.000 1.039 573 T CB 0.559 69.462 68.868 0.058 0.000 1.068 573 T HN 0.293 nan 8.240 nan 0.000 0.497 574 P HA -0.017 nan 4.420 nan 0.000 0.226 574 P C 1.501 178.837 177.300 0.060 0.000 1.146 574 P CA 0.132 63.259 63.100 0.045 0.000 0.773 574 P CB -0.047 31.670 31.700 0.029 0.000 0.772 575 C N -1.546 117.803 119.300 0.080 0.000 2.994 575 C HA -0.179 4.291 4.460 0.017 0.000 0.292 575 C C 1.815 176.882 174.990 0.128 0.000 1.228 575 C CA 0.328 59.403 59.018 0.095 0.000 1.790 575 C CB -1.568 26.234 27.740 0.103 0.000 2.061 575 C HN 0.157 nan 8.230 nan 0.000 0.440 588 R N 1.204 121.735 120.500 0.051 0.000 2.127 588 R HA 0.117 4.467 4.340 0.017 0.000 0.217 588 R C 2.073 178.378 176.300 0.009 0.000 1.074 588 R CA 1.715 57.834 56.100 0.031 0.000 0.991 588 R CB -0.742 29.566 30.300 0.014 0.000 0.895 588 R HN 0.510 nan 8.270 nan 0.000 0.450 589 Q N -0.333 119.469 119.800 0.004 0.000 2.187 589 Q HA 0.016 4.366 4.340 0.017 0.000 0.199 589 Q C 2.424 178.393 176.000 -0.051 0.000 0.957 589 Q CA 1.405 57.187 55.803 -0.035 0.000 0.857 589 Q CB -0.079 28.638 28.738 -0.036 0.000 0.929 589 Q HN 0.646 nan 8.270 nan 0.000 0.453 590 G N -0.484 108.328 108.800 0.019 0.000 2.443 590 G HA2 -0.272 3.698 3.960 0.017 0.000 0.219 590 G HA3 -0.272 3.698 3.960 0.017 0.000 0.219 590 G C 1.488 176.362 174.900 -0.043 0.000 1.131 590 G CA 1.166 46.300 45.100 0.055 0.000 0.775 590 G HN 0.503 nan 8.290 nan 0.000 0.547 591 Y N 0.327 120.602 120.300 -0.042 0.000 2.243 591 Y HA 0.008 4.568 4.550 0.017 0.000 0.293 591 Y C 2.532 178.353 175.900 -0.132 0.000 1.124 591 Y CA 1.507 59.493 58.100 -0.190 0.000 1.159 591 Y CB -0.581 37.830 38.460 -0.082 0.000 1.008 591 Y HN 0.266 nan 8.280 nan 0.000 0.527 592 D N -0.500 119.850 120.400 -0.084 0.000 2.123 592 D HA -0.118 4.533 4.640 0.017 0.000 0.200 592 D C 1.883 178.135 176.300 -0.080 0.000 0.976 592 D CA 1.426 55.384 54.000 -0.070 0.000 0.831 592 D CB -0.347 40.421 40.800 -0.053 0.000 0.974 592 D HN 0.747 nan 8.370 nan 0.000 0.469 593 E N 0.360 120.462 120.200 -0.165 0.000 2.085 593 E HA -0.122 4.239 4.350 0.017 0.000 0.194 593 E C 2.180 178.791 176.600 0.019 0.000 0.994 593 E CA 1.000 57.258 56.400 -0.238 0.000 0.801 593 E CB -0.253 29.211 29.700 -0.393 0.000 0.743 593 E HN 0.238 nan 8.360 nan 0.000 0.453 594 G N 0.696 109.482 108.800 -0.023 0.000 2.475 594 G HA2 -0.309 3.662 3.960 0.017 0.000 0.220 594 G HA3 -0.309 3.662 3.960 0.017 0.000 0.220 594 G C 1.644 176.588 174.900 0.075 0.000 1.125 594 G CA 1.021 46.127 45.100 0.011 0.000 0.755 594 G HN 0.313 nan 8.290 nan 0.000 0.565 595 C N 0.323 119.644 119.300 0.035 0.000 2.440 595 C HA 0.018 4.488 4.460 0.017 0.000 0.278 595 C C 2.547 177.658 174.990 0.202 0.000 1.295 595 C CA 0.668 59.734 59.018 0.080 0.000 1.738 595 C CB -0.514 27.224 27.740 -0.004 0.000 1.987 595 C HN 0.421 nan 8.230 nan 0.000 0.492 596 D N 1.114 121.626 120.400 0.187 0.000 2.117 596 D HA -0.075 4.576 4.640 0.017 0.000 0.197 596 D C 2.029 178.442 176.300 0.189 0.000 0.987 596 D CA 1.073 55.199 54.000 0.211 0.000 0.829 596 D CB -0.269 40.718 40.800 0.311 0.000 0.961 596 D HN 0.285 nan 8.370 nan 0.000 0.460 597 I N -0.472 120.220 120.570 0.204 0.000 2.315 597 I HA -0.184 3.996 4.170 0.017 0.000 0.248 597 I C 2.336 178.552 176.117 0.165 0.000 1.117 597 I CA 0.486 61.881 61.300 0.157 0.000 1.404 597 I CB -1.290 36.801 38.000 0.152 0.000 1.071 597 I HN 0.180 nan 8.210 nan 0.000 0.419 598 W N 2.106 123.423 121.300 0.028 0.000 2.335 598 W HA -0.230 4.440 4.660 0.016 0.000 0.311 598 W C 2.842 179.377 176.519 0.028 0.000 1.213 598 W CA 2.234 59.586 57.345 0.013 0.000 1.274 598 W CB -0.187 29.265 29.460 -0.013 0.000 1.148 598 W HN -0.037 nan 8.180 nan 0.000 0.498 599 S N 0.664 116.559 115.700 0.326 0.000 2.359 599 S HA -0.238 4.242 4.470 0.017 0.000 0.224 599 S C 1.682 176.288 174.600 0.010 0.000 1.035 599 S CA 1.605 59.926 58.200 0.201 0.000 1.018 599 S CB -0.827 62.550 63.200 0.294 0.000 0.876 599 S HN 0.134 nan 8.310 nan 0.000 0.448 600 L N 1.592 122.824 121.223 0.016 0.000 2.042 600 L HA -0.072 4.278 4.340 0.017 0.000 0.210 600 L C 2.578 179.400 176.870 -0.080 0.000 1.076 600 L CA 1.867 56.695 54.840 -0.020 0.000 0.749 600 L CB -1.663 40.398 42.059 0.004 0.000 0.893 600 L HN 0.404 nan 8.230 nan 0.000 0.432 601 G N -0.164 108.549 108.800 -0.145 0.000 2.418 601 G HA2 -0.255 3.716 3.960 0.017 0.000 0.217 601 G HA3 -0.255 3.716 3.960 0.017 0.000 0.217 601 G C 1.561 176.280 174.900 -0.302 0.000 1.158 601 G CA 1.068 46.027 45.100 -0.235 0.000 0.771 601 G HN 0.582 nan 8.290 nan 0.000 0.545 602 I N -1.697 118.618 120.570 -0.424 0.000 2.617 602 I HA 0.158 4.339 4.170 0.017 0.000 0.256 602 I C 2.381 178.411 176.117 -0.144 0.000 1.167 602 I CA 0.494 61.560 61.300 -0.389 0.000 1.469 602 I CB -0.201 37.471 38.000 -0.548 0.000 1.098 602 I HN 0.096 nan 8.210 nan 0.000 0.436 603 L N 1.283 122.449 121.223 -0.094 0.000 2.005 603 L HA -0.122 4.229 4.340 0.017 0.000 0.207 603 L C 2.282 179.142 176.870 -0.017 0.000 1.072 603 L CA 1.769 56.590 54.840 -0.032 0.000 0.744 603 L CB -0.898 41.149 42.059 -0.019 0.000 0.895 603 L HN 0.367 nan 8.230 nan 0.000 0.433 604 L N -0.976 120.227 121.223 -0.033 0.000 1.990 604 L HA -0.293 4.058 4.340 0.017 0.000 0.213 604 L C 2.436 179.266 176.870 -0.067 0.000 1.072 604 L CA 2.272 57.081 54.840 -0.050 0.000 0.755 604 L CB -1.220 40.770 42.059 -0.117 0.000 0.889 604 L HN 0.499 nan 8.230 nan 0.000 0.432 605 Y N -0.051 120.148 120.300 -0.169 0.000 2.114 605 Y HA -0.343 4.217 4.550 0.017 0.000 0.282 605 Y C 2.421 178.219 175.900 -0.170 0.000 1.165 605 Y CA 2.638 60.668 58.100 -0.118 0.000 1.148 605 Y CB -0.483 37.830 38.460 -0.246 0.000 0.972 605 Y HN 0.277 nan 8.280 nan 0.000 0.504 606 T N 0.809 115.409 114.554 0.076 0.000 2.737 606 T HA -0.223 4.137 4.350 0.017 0.000 0.265 606 T C 1.894 176.530 174.700 -0.107 0.000 1.038 606 T CA 1.881 63.974 62.100 -0.011 0.000 1.144 606 T CB -0.321 68.551 68.868 0.007 0.000 0.866 606 T HN 0.367 nan 8.240 nan 0.000 0.434 607 M N 0.532 120.100 119.600 -0.054 0.000 2.149 607 M HA -0.036 4.454 4.480 0.017 0.000 0.261 607 M C 2.171 178.464 176.300 -0.013 0.000 1.064 607 M CA 1.593 56.921 55.300 0.047 0.000 1.102 607 M CB -0.620 32.122 32.600 0.236 0.000 1.369 607 M HN 0.221 nan 8.290 nan 0.000 0.408 608 L N -0.830 120.251 121.223 -0.238 0.000 2.095 608 L HA -0.047 4.303 4.340 0.017 0.000 0.204 608 L C 2.670 179.066 176.870 -0.791 0.000 1.080 608 L CA 0.983 55.517 54.840 -0.509 0.000 0.759 608 L CB -0.701 40.907 42.059 -0.752 0.000 0.914 608 L HN 0.250 nan 8.230 nan 0.000 0.439 609 A N -0.736 121.537 122.820 -0.913 0.000 2.044 609 A HA 0.297 4.627 4.320 0.017 0.000 0.213 609 A C 1.821 179.058 177.584 -0.578 0.000 1.169 609 A CA 0.824 52.207 52.037 -1.091 0.000 0.724 609 A CB -0.193 17.941 19.000 -1.443 0.000 0.840 609 A HN 0.484 nan 8.150 nan 0.000 0.463 610 G N -1.998 106.610 108.800 -0.321 0.000 2.148 610 G HA2 -0.268 3.702 3.960 0.017 0.000 0.254 610 G HA3 -0.268 3.702 3.960 0.017 0.000 0.254 610 G C 0.021 174.982 174.900 0.103 0.000 0.981 610 G CA 0.913 45.991 45.100 -0.037 0.000 0.670 610 G HN 1.684 nan 8.290 nan 0.000 0.528 611 Y N -1.965 118.372 120.300 0.061 0.000 2.638 611 Y HA 0.757 5.317 4.550 0.018 0.000 0.335 611 Y C 0.087 176.093 175.900 0.176 0.000 1.155 611 Y CA -1.009 57.154 58.100 0.104 0.000 1.046 611 Y CB 0.368 38.890 38.460 0.105 0.000 1.303 611 Y HN 0.646 nan 8.280 nan 0.000 0.460 612 T N -1.020 113.704 114.554 0.282 0.000 2.904 612 T HA 0.383 4.743 4.350 0.017 0.000 0.290 612 T C -2.133 172.531 174.700 -0.061 0.000 1.018 612 T CA -1.842 60.309 62.100 0.085 0.000 1.075 612 T CB 1.406 70.305 68.868 0.052 0.000 0.986 612 T HN 0.573 nan 8.240 nan 0.000 0.523 613 P HA 0.146 nan 4.420 nan 0.000 0.222 613 P C 0.414 177.163 177.300 -0.918 0.000 1.153 613 P CA 0.655 62.970 63.100 -1.307 0.000 0.798 613 P CB -0.036 30.256 31.700 -2.345 0.000 0.796 614 F N -1.197 118.675 119.950 -0.130 0.000 2.706 614 F HA 0.545 5.082 4.527 0.016 0.000 0.313 614 F C 0.899 176.700 175.800 0.002 0.000 1.096 614 F CA -0.517 57.461 58.000 -0.036 0.000 1.219 614 F CB 0.191 39.181 39.000 -0.016 0.000 1.051 614 F HN -0.176 nan 8.300 nan 0.000 0.568 615 A N -0.036 122.859 122.820 0.124 0.000 2.515 615 A HA 0.555 4.885 4.320 0.017 0.000 0.298 615 A C -0.185 177.446 177.584 0.079 0.000 1.059 615 A CA -0.607 51.490 52.037 0.101 0.000 0.698 615 A CB 0.848 19.909 19.000 0.101 0.000 1.289 615 A HN 0.224 nan 8.150 nan 0.000 0.404 616 N N 0.034 118.767 118.700 0.056 0.000 2.356 616 N HA 0.398 5.148 4.740 0.017 0.000 0.178 616 N C 0.586 176.119 175.510 0.039 0.000 1.075 616 N CA 0.582 53.651 53.050 0.032 0.000 0.889 616 N CB 0.794 39.285 38.487 0.006 0.000 0.999 616 N HN 0.934 nan 8.380 nan 0.000 0.464 617 G N -0.218 108.610 108.800 0.047 0.000 2.430 617 G HA2 0.163 4.133 3.960 0.017 0.000 0.300 617 G HA3 0.163 4.133 3.960 0.017 0.000 0.300 617 G C -2.585 172.343 174.900 0.048 0.000 1.330 617 G CA -0.650 44.477 45.100 0.045 0.000 0.813 617 G HN -0.294 nan 8.290 nan 0.000 0.487 618 P HA 0.045 nan 4.420 nan 0.000 0.230 618 P C 1.533 178.856 177.300 0.038 0.000 1.158 618 P CA 1.654 64.780 63.100 0.044 0.000 0.769 618 P CB 0.364 32.087 31.700 0.038 0.000 0.807 619 S N -2.375 113.345 115.700 0.033 0.000 2.597 619 S HA 0.110 4.590 4.470 0.017 0.000 0.224 619 S C 0.354 174.970 174.600 0.027 0.000 0.955 619 S CA -0.485 57.731 58.200 0.027 0.000 0.933 619 S CB -0.928 62.285 63.200 0.022 0.000 0.788 619 S HN -0.110 nan 8.310 nan 0.000 0.488 620 D N 3.620 124.040 120.400 0.033 0.000 2.425 620 D HA 0.251 4.901 4.640 0.017 0.000 0.247 620 D C 0.632 176.949 176.300 0.030 0.000 1.147 620 D CA 0.550 54.570 54.000 0.034 0.000 0.879 620 D CB 1.371 42.199 40.800 0.045 0.000 1.179 620 D HN 0.496 nan 8.370 nan 0.000 0.456 621 T N 0.157 114.724 114.554 0.023 0.000 2.904 621 T HA 0.260 4.621 4.350 0.017 0.000 0.290 621 T C -1.803 172.904 174.700 0.013 0.000 1.018 621 T CA -1.575 60.535 62.100 0.016 0.000 1.075 621 T CB 1.370 70.244 68.868 0.011 0.000 0.986 621 T HN 0.029 nan 8.240 nan 0.000 0.523 622 P HA -0.121 nan 4.420 nan 0.000 0.217 622 P C 1.140 178.432 177.300 -0.013 0.000 1.148 622 P CA 1.176 64.271 63.100 -0.008 0.000 0.834 622 P CB 0.056 31.749 31.700 -0.012 0.000 0.783 623 E N -0.256 119.940 120.200 -0.007 0.000 2.047 623 E HA -0.170 4.190 4.350 0.017 0.000 0.191 623 E C 2.019 178.618 176.600 -0.003 0.000 0.987 623 E CA 1.072 57.467 56.400 -0.009 0.000 0.799 623 E CB -0.491 29.206 29.700 -0.005 0.000 0.752 623 E HN 0.406 nan 8.360 nan 0.000 0.449 624 E N 0.435 120.641 120.200 0.009 0.000 2.051 624 E HA -0.161 4.199 4.350 0.017 0.000 0.192 624 E C 2.136 178.755 176.600 0.032 0.000 0.991 624 E CA 0.926 57.339 56.400 0.022 0.000 0.799 624 E CB -0.088 29.630 29.700 0.030 0.000 0.748 624 E HN 0.261 nan 8.360 nan 0.000 0.449 625 I N 0.875 121.462 120.570 0.028 0.000 2.202 625 I HA -0.251 3.929 4.170 0.017 0.000 0.242 625 I C 2.272 178.373 176.117 -0.026 0.000 1.091 625 I CA 0.952 62.274 61.300 0.037 0.000 1.368 625 I CB -0.124 37.896 38.000 0.033 0.000 1.058 625 I HN 0.080 nan 8.210 nan 0.000 0.410 626 L N -0.117 121.073 121.223 -0.055 0.000 2.201 626 L HA -0.145 4.205 4.340 0.017 0.000 0.212 626 L C 2.546 179.365 176.870 -0.085 0.000 1.105 626 L CA 1.149 55.928 54.840 -0.102 0.000 0.775 626 L CB -0.850 41.153 42.059 -0.093 0.000 0.913 626 L HN 0.254 nan 8.230 nan 0.000 0.440 627 T N -0.561 113.969 114.554 -0.040 0.000 2.746 627 T HA -0.153 4.207 4.350 0.017 0.000 0.267 627 T C 2.039 176.737 174.700 -0.004 0.000 1.039 627 T CA 1.178 63.265 62.100 -0.022 0.000 1.142 627 T CB -0.119 68.747 68.868 -0.003 0.000 0.866 627 T HN 0.307 nan 8.240 nan 0.000 0.444 628 R N 0.454 120.975 120.500 0.034 0.000 2.070 628 R HA 0.051 4.401 4.340 0.017 0.000 0.233 628 R C 2.513 178.847 176.300 0.057 0.000 1.137 628 R CA 1.253 57.429 56.100 0.128 0.000 0.945 628 R CB -0.588 29.876 30.300 0.273 0.000 0.845 628 R HN 0.370 nan 8.270 nan 0.000 0.430 629 I N 0.356 120.795 120.570 -0.218 0.000 2.163 629 I HA -0.230 3.951 4.170 0.017 0.000 0.243 629 I C 2.590 178.574 176.117 -0.221 0.000 1.085 629 I CA 1.649 62.639 61.300 -0.516 0.000 1.347 629 I CB -0.803 36.835 38.000 -0.603 0.000 1.044 629 I HN 0.360 nan 8.210 nan 0.000 0.408 630 G N 0.463 109.173 108.800 -0.150 0.000 2.442 630 G HA2 -0.304 3.667 3.960 0.017 0.000 0.219 630 G HA3 -0.304 3.667 3.960 0.017 0.000 0.219 630 G C 1.773 176.645 174.900 -0.047 0.000 1.141 630 G CA 1.120 46.161 45.100 -0.098 0.000 0.763 630 G HN 0.523 nan 8.290 nan 0.000 0.554 631 S N 0.048 115.739 115.700 -0.015 0.000 2.442 631 S HA 0.217 4.697 4.470 0.017 0.000 0.236 631 S C 2.039 176.648 174.600 0.015 0.000 1.007 631 S CA 1.219 59.422 58.200 0.004 0.000 0.965 631 S CB -0.560 62.654 63.200 0.023 0.000 0.773 631 S HN 1.666 nan 8.310 nan 0.000 0.504 632 G N 0.803 109.640 108.800 0.062 0.000 2.198 632 G HA2 -0.268 3.703 3.960 0.017 0.000 0.260 632 G HA3 -0.268 3.703 3.960 0.017 0.000 0.260 632 G C -0.136 174.819 174.900 0.093 0.000 1.025 632 G CA 0.591 45.762 45.100 0.118 0.000 0.769 632 G HN 0.658 nan 8.290 nan 0.000 0.507 633 K N -0.809 119.667 120.400 0.127 0.000 2.259 633 K HA 0.819 5.149 4.320 0.017 0.000 0.249 633 K C -0.346 176.313 176.600 0.098 0.000 0.942 633 K CA -0.862 55.365 56.287 -0.100 0.000 0.816 633 K CB 1.575 34.018 32.500 -0.094 0.000 1.155 633 K HN 0.432 nan 8.250 nan 0.000 0.428 634 F N -2.588 117.350 119.950 -0.021 0.000 2.703 634 F HA 0.305 4.842 4.527 0.017 0.000 0.308 634 F C -0.669 175.069 175.800 -0.102 0.000 1.126 634 F CA -1.221 56.701 58.000 -0.131 0.000 0.959 634 F CB 0.775 39.549 39.000 -0.377 0.000 1.297 634 F HN 0.180 nan 8.300 nan 0.000 0.441 635 T N 2.697 117.341 114.554 0.151 0.000 2.814 635 T HA 0.426 4.786 4.350 0.017 0.000 0.297 635 T C 0.303 174.904 174.700 -0.164 0.000 0.956 635 T CA -0.101 62.035 62.100 0.060 0.000 1.123 635 T CB 0.485 69.479 68.868 0.209 0.000 0.902 635 T HN 0.617 nan 8.240 nan 0.000 0.528 636 L N 2.654 123.627 121.223 -0.417 0.000 3.288 636 L HA 0.390 4.740 4.340 0.017 0.000 0.293 636 L C 0.501 177.070 176.870 -0.501 0.000 1.294 636 L CA -0.141 54.125 54.840 -0.957 0.000 1.006 636 L CB 0.453 42.105 42.059 -0.679 0.000 1.407 636 L HN 0.571 nan 8.230 nan 0.000 0.592 637 S N -0.756 114.836 115.700 -0.181 0.000 2.596 637 S HA 0.815 5.295 4.470 0.017 0.000 0.270 637 S C -0.409 174.321 174.600 0.215 0.000 1.155 637 S CA 0.220 58.468 58.200 0.081 0.000 0.827 637 S CB 1.920 65.129 63.200 0.015 0.000 1.130 637 S HN 0.514 nan 8.310 nan 0.000 0.467 638 G N 0.865 109.789 108.800 0.206 0.000 2.755 638 G HA2 0.382 4.352 3.960 0.017 0.000 0.686 638 G HA3 0.382 4.352 3.960 0.017 0.000 0.686 638 G C 0.926 175.984 174.900 0.264 0.000 1.427 638 G CA 0.203 45.418 45.100 0.192 0.000 0.873 638 G HN 2.243 nan 8.290 nan 0.000 0.580 639 G N 0.770 109.675 108.800 0.174 0.000 2.596 639 G HA2 -0.279 3.692 3.960 0.017 0.000 0.295 639 G HA3 -0.279 3.692 3.960 0.017 0.000 0.295 639 G C 1.180 176.121 174.900 0.070 0.000 1.240 639 G CA 1.147 46.337 45.100 0.149 0.000 0.985 639 G HN 1.859 nan 8.290 nan 0.000 0.555 640 N N 0.239 118.911 118.700 -0.047 0.000 2.223 640 N HA -0.075 4.675 4.740 0.017 0.000 0.185 640 N C 1.886 177.274 175.510 -0.204 0.000 1.016 640 N CA 2.008 54.932 53.050 -0.209 0.000 0.863 640 N CB -0.360 37.869 38.487 -0.429 0.000 0.983 640 N HN 0.649 nan 8.380 nan 0.000 0.429 641 W N 1.475 122.748 121.300 -0.045 0.000 2.364 641 W HA -0.071 4.598 4.660 0.016 0.000 0.281 641 W C 1.593 178.095 176.519 -0.028 0.000 1.219 641 W CA 0.227 57.534 57.345 -0.064 0.000 1.220 641 W CB -0.331 29.094 29.460 -0.058 0.000 1.127 641 W HN 0.082 nan 8.180 nan 0.000 0.556 642 N N -0.651 118.155 118.700 0.176 0.000 2.381 642 N HA -0.102 4.648 4.740 0.017 0.000 0.182 642 N C 1.547 177.100 175.510 0.071 0.000 1.025 642 N CA 1.943 55.060 53.050 0.112 0.000 0.888 642 N CB -0.628 37.909 38.487 0.083 0.000 0.965 642 N HN 0.282 nan 8.380 nan 0.000 0.438 643 T N -3.960 110.619 114.554 0.041 0.000 2.975 643 T HA 0.254 4.614 4.350 0.017 0.000 0.257 643 T C 0.705 175.417 174.700 0.020 0.000 1.003 643 T CA -0.290 61.824 62.100 0.023 0.000 0.932 643 T CB 0.039 68.907 68.868 0.000 0.000 1.087 643 T HN -0.263 nan 8.240 nan 0.000 0.512 644 V N 4.260 124.179 119.914 0.007 0.000 2.843 644 V HA 0.337 4.468 4.120 0.017 0.000 0.305 644 V C 0.997 177.145 176.094 0.089 0.000 1.065 644 V CA -0.513 61.785 62.300 -0.003 0.000 1.116 644 V CB 0.916 32.651 31.823 -0.147 0.000 0.968 644 V HN 0.754 nan 8.190 nan 0.000 0.487 645 S N 3.387 119.151 115.700 0.108 0.000 2.568 645 S HA 0.061 4.541 4.470 0.017 0.000 0.282 645 S C 1.043 175.723 174.600 0.132 0.000 1.338 645 S CA -0.153 58.129 58.200 0.136 0.000 1.045 645 S CB 0.958 64.278 63.200 0.200 0.000 0.873 645 S HN 0.797 nan 8.310 nan 0.000 0.516 646 E N 1.809 122.078 120.200 0.115 0.000 2.070 646 E HA -0.206 4.154 4.350 0.017 0.000 0.197 646 E C 2.159 178.822 176.600 0.106 0.000 1.004 646 E CA 2.168 58.626 56.400 0.096 0.000 0.805 646 E CB -0.871 28.876 29.700 0.078 0.000 0.744 646 E HN 0.992 nan 8.360 nan 0.000 0.451 647 T N -1.596 113.052 114.554 0.156 0.000 2.915 647 T HA 0.043 4.403 4.350 0.017 0.000 0.269 647 T C 1.925 176.718 174.700 0.155 0.000 1.071 647 T CA 1.439 63.681 62.100 0.238 0.000 1.132 647 T CB -0.166 68.889 68.868 0.312 0.000 0.878 647 T HN 0.175 nan 8.240 nan 0.000 0.479 648 A N 1.777 124.569 122.820 -0.046 0.000 1.929 648 A HA 0.089 4.419 4.320 0.017 0.000 0.216 648 A C 2.437 179.862 177.584 -0.265 0.000 1.176 648 A CA 1.280 52.984 52.037 -0.554 0.000 0.628 648 A CB -0.475 18.133 19.000 -0.654 0.000 0.816 648 A HN 0.576 nan 8.150 nan 0.000 0.444 649 K N -0.394 119.982 120.400 -0.040 0.000 2.057 649 K HA -0.182 4.149 4.320 0.017 0.000 0.207 649 K C 1.824 178.373 176.600 -0.085 0.000 1.049 649 K CA 1.590 57.843 56.287 -0.058 0.000 0.931 649 K CB -0.253 32.224 32.500 -0.038 0.000 0.714 649 K HN 0.579 nan 8.250 nan 0.000 0.440 650 D N 0.759 121.146 120.400 -0.022 0.000 2.116 650 D HA -0.203 4.447 4.640 0.017 0.000 0.193 650 D C 1.820 178.086 176.300 -0.058 0.000 0.998 650 D CA 0.929 54.946 54.000 0.028 0.000 0.836 650 D CB 0.044 40.938 40.800 0.158 0.000 0.951 650 D HN 0.020 nan 8.370 nan 0.000 0.449 651 L N -0.120 120.943 121.223 -0.266 0.000 2.027 651 L HA -0.063 4.287 4.340 0.017 0.000 0.206 651 L C 2.265 178.975 176.870 -0.265 0.000 1.074 651 L CA 1.318 55.853 54.840 -0.508 0.000 0.745 651 L CB -0.651 40.906 42.059 -0.837 0.000 0.898 651 L HN 0.048 nan 8.230 nan 0.000 0.433 652 V N 0.061 119.833 119.914 -0.238 0.000 2.332 652 V HA -0.294 3.837 4.120 0.017 0.000 0.248 652 V C 2.810 178.873 176.094 -0.052 0.000 1.055 652 V CA 1.915 64.122 62.300 -0.155 0.000 1.038 652 V CB -1.077 30.677 31.823 -0.114 0.000 0.651 652 V HN 0.779 nan 8.190 nan 0.000 0.450 653 S N -0.306 115.414 115.700 0.034 0.000 2.447 653 S HA -0.179 4.302 4.470 0.017 0.000 0.233 653 S C 1.812 176.532 174.600 0.199 0.000 1.006 653 S CA 1.282 59.606 58.200 0.206 0.000 0.957 653 S CB -0.340 62.935 63.200 0.125 0.000 0.773 653 S HN 0.662 nan 8.310 nan 0.000 0.507 654 K N 0.192 120.656 120.400 0.107 0.000 2.323 654 K HA 0.324 4.654 4.320 0.017 0.000 0.197 654 K C 1.940 178.611 176.600 0.118 0.000 1.043 654 K CA 0.538 56.907 56.287 0.137 0.000 0.997 654 K CB -0.120 32.431 32.500 0.085 0.000 0.807 654 K HN 0.403 nan 8.250 nan 0.000 0.497 655 M N 0.248 119.876 119.600 0.047 0.000 2.349 655 M HA -0.004 4.486 4.480 0.017 0.000 0.266 655 M C 1.406 177.745 176.300 0.065 0.000 1.076 655 M CA 1.225 56.544 55.300 0.031 0.000 1.126 655 M CB 0.223 32.791 32.600 -0.053 0.000 1.392 655 M HN 0.064 nan 8.290 nan 0.000 0.440 656 L N -1.307 119.949 121.223 0.055 0.000 2.640 656 L HA 0.124 4.474 4.340 0.017 0.000 0.230 656 L C 0.853 177.943 176.870 0.367 0.000 1.123 656 L CA -0.368 54.512 54.840 0.065 0.000 0.900 656 L CB -0.419 41.390 42.059 -0.417 0.000 1.146 656 L HN 0.248 nan 8.230 nan 0.000 0.484 657 H N 0.804 120.028 119.070 0.256 0.000 3.152 657 H HA -0.123 4.445 4.556 0.019 0.000 0.319 657 H C 1.085 176.549 175.328 0.227 0.000 0.994 657 H CA 0.991 57.178 56.048 0.233 0.000 1.370 657 H CB 1.562 31.412 29.762 0.147 0.000 1.322 657 H HN -0.035 nan 8.280 nan 0.000 0.590 658 V N 4.117 124.085 119.914 0.090 0.000 2.407 658 V HA -0.184 3.947 4.120 0.017 0.000 0.248 658 V C 0.661 176.852 176.094 0.162 0.000 1.055 658 V CA 2.155 64.528 62.300 0.122 0.000 1.049 658 V CB -0.230 31.600 31.823 0.013 0.000 0.662 658 V HN 0.787 nan 8.190 nan 0.000 0.455 659 D N -0.426 120.173 120.400 0.331 0.000 2.365 659 D HA 0.221 4.871 4.640 0.017 0.000 0.237 659 D C -1.544 174.847 176.300 0.153 0.000 1.190 659 D CA -2.434 51.697 54.000 0.219 0.000 0.867 659 D CB 1.471 42.409 40.800 0.231 0.000 1.050 659 D HN 0.188 nan 8.370 nan 0.000 0.491 660 P HA -0.169 nan 4.420 nan 0.000 0.217 660 P C 0.583 177.785 177.300 -0.164 0.000 1.148 660 P CA 1.140 64.179 63.100 -0.101 0.000 0.828 660 P CB 0.068 31.616 31.700 -0.254 0.000 0.783 661 H N -2.016 117.062 119.070 0.013 0.000 2.536 661 H HA 0.197 4.763 4.556 0.016 0.000 0.276 661 H C 1.737 177.044 175.328 -0.036 0.000 1.019 661 H CA 1.025 57.068 56.048 -0.007 0.000 1.159 661 H CB -0.097 29.659 29.762 -0.011 0.000 1.373 661 H HN 0.246 nan 8.280 nan 0.000 0.584 662 Q N 0.642 120.443 119.800 0.001 0.000 2.164 662 Q HA 0.171 4.521 4.340 0.017 0.000 0.226 662 Q C 1.060 176.955 176.000 -0.175 0.000 0.813 662 Q CA -0.297 55.407 55.803 -0.165 0.000 0.978 662 Q CB 0.490 28.971 28.738 -0.428 0.000 1.149 662 Q HN 0.329 nan 8.270 nan 0.000 0.489 663 R N -0.178 120.310 120.500 -0.021 0.000 2.707 663 R HA 0.605 4.956 4.340 0.017 0.000 0.270 663 R C 0.036 176.363 176.300 0.046 0.000 1.083 663 R CA -0.479 55.654 56.100 0.055 0.000 1.182 663 R CB 0.537 30.907 30.300 0.118 0.000 1.084 663 R HN 0.392 nan 8.270 nan 0.000 0.528 664 L N 0.579 121.841 121.223 0.064 0.000 2.452 664 L HA 0.113 4.463 4.340 0.017 0.000 0.267 664 L C 0.730 177.650 176.870 0.084 0.000 1.188 664 L CA 0.033 54.914 54.840 0.069 0.000 0.821 664 L CB 0.571 42.673 42.059 0.072 0.000 1.102 664 L HN 0.586 nan 8.230 nan 0.000 0.470 665 T N 0.905 115.511 114.554 0.088 0.000 2.868 665 T HA 0.183 4.543 4.350 0.017 0.000 0.292 665 T C 1.174 175.940 174.700 0.109 0.000 1.028 665 T CA 0.158 62.325 62.100 0.111 0.000 1.059 665 T CB 1.656 70.585 68.868 0.103 0.000 0.991 665 T HN 0.754 nan 8.240 nan 0.000 0.531 666 A N 2.173 125.066 122.820 0.121 0.000 1.892 666 A HA -0.159 4.172 4.320 0.017 0.000 0.218 666 A C 2.196 179.828 177.584 0.080 0.000 1.188 666 A CA 2.174 54.252 52.037 0.068 0.000 0.631 666 A CB -0.664 18.324 19.000 -0.020 0.000 0.822 666 A HN 0.893 nan 8.150 nan 0.000 0.447 667 K N -0.467 119.985 120.400 0.088 0.000 2.044 667 K HA -0.256 4.075 4.320 0.017 0.000 0.210 667 K C 2.149 178.803 176.600 0.090 0.000 1.049 667 K CA 1.943 58.283 56.287 0.088 0.000 0.927 667 K CB -0.279 32.271 32.500 0.083 0.000 0.713 667 K HN 0.639 nan 8.250 nan 0.000 0.443 668 Q N 0.058 119.913 119.800 0.091 0.000 2.224 668 Q HA -0.103 4.247 4.340 0.017 0.000 0.203 668 Q C 2.093 178.168 176.000 0.125 0.000 0.970 668 Q CA 1.217 57.080 55.803 0.099 0.000 0.865 668 Q CB 0.158 28.951 28.738 0.092 0.000 0.922 668 Q HN 0.183 nan 8.270 nan 0.000 0.445 669 V N 0.938 120.920 119.914 0.114 0.000 2.307 669 V HA -0.224 3.907 4.120 0.017 0.000 0.245 669 V C 2.029 178.213 176.094 0.150 0.000 1.045 669 V CA 1.397 63.770 62.300 0.122 0.000 1.024 669 V CB -0.355 31.522 31.823 0.089 0.000 0.651 669 V HN 0.372 nan 8.190 nan 0.000 0.449 670 L N -0.424 120.875 121.223 0.127 0.000 2.456 670 L HA -0.158 4.192 4.340 0.017 0.000 0.224 670 L C 2.196 179.111 176.870 0.074 0.000 1.148 670 L CA 1.204 56.113 54.840 0.115 0.000 0.825 670 L CB -0.462 41.683 42.059 0.144 0.000 0.937 670 L HN 0.429 nan 8.230 nan 0.000 0.450 671 Q N -1.907 117.950 119.800 0.095 0.000 2.282 671 Q HA 0.060 4.410 4.340 0.017 0.000 0.206 671 Q C 0.479 176.524 176.000 0.075 0.000 0.878 671 Q CA -0.166 55.676 55.803 0.064 0.000 0.944 671 Q CB 0.379 29.152 28.738 0.059 0.000 1.100 671 Q HN 0.395 nan 8.270 nan 0.000 0.509 672 H N 1.325 120.422 119.070 0.046 0.000 2.764 672 H HA 0.026 4.593 4.556 0.017 0.000 0.341 672 H C -1.820 173.546 175.328 0.062 0.000 1.072 672 H CA -1.502 54.588 56.048 0.070 0.000 1.444 672 H CB 1.455 31.285 29.762 0.113 0.000 1.458 672 H HN -0.090 nan 8.280 nan 0.000 0.572 673 P HA -0.174 nan 4.420 nan 0.000 0.218 673 P C 1.274 178.632 177.300 0.097 0.000 1.146 673 P CA 1.194 64.235 63.100 -0.098 0.000 0.813 673 P CB -0.157 31.437 31.700 -0.177 0.000 0.778 674 W N -0.400 121.024 121.300 0.207 0.000 2.425 674 W HA -0.093 4.577 4.660 0.015 0.000 0.277 674 W C 1.702 178.230 176.519 0.014 0.000 1.231 674 W CA 1.124 58.560 57.345 0.151 0.000 1.248 674 W CB -0.338 29.248 29.460 0.211 0.000 1.117 674 W HN -0.281 nan 8.180 nan 0.000 0.568 675 V N -0.288 119.674 119.914 0.081 0.000 2.825 675 V HA -0.138 3.992 4.120 0.017 0.000 0.246 675 V C 2.336 178.217 176.094 -0.356 0.000 1.068 675 V CA 2.120 64.297 62.300 -0.205 0.000 1.088 675 V CB -0.539 31.248 31.823 -0.061 0.000 0.733 675 V HN 0.323 nan 8.190 nan 0.000 0.468 676 T N -2.728 111.699 114.554 -0.212 0.000 3.051 676 T HA 0.041 4.401 4.350 0.017 0.000 0.255 676 T C 1.073 175.660 174.700 -0.189 0.000 1.085 676 T CA 0.276 62.248 62.100 -0.213 0.000 1.109 676 T CB 0.004 68.799 68.868 -0.122 0.000 0.921 676 T HN 0.445 nan 8.240 nan 0.000 0.488 677 Q N 0.640 120.337 119.800 -0.172 0.000 2.715 677 Q HA 0.349 4.699 4.340 0.017 0.000 0.399 677 Q C 0.819 176.712 176.000 -0.179 0.000 1.017 677 Q CA -0.337 55.383 55.803 -0.139 0.000 1.077 677 Q CB 0.683 29.369 28.738 -0.087 0.000 1.350 677 Q HN 0.417 nan 8.270 nan 0.000 0.421 678 K N 0.857 121.112 120.400 -0.241 0.000 2.209 678 K HA -0.166 4.164 4.320 0.017 0.000 0.204 678 K C 1.337 177.848 176.600 -0.148 0.000 1.048 678 K CA 1.460 57.582 56.287 -0.274 0.000 0.940 678 K CB 0.196 32.491 32.500 -0.341 0.000 0.729 678 K HN 0.482 nan 8.250 nan 0.000 0.451 679 D N 0.867 121.210 120.400 -0.096 0.000 2.310 679 D HA -0.165 4.485 4.640 0.017 0.000 0.212 679 D C 1.165 177.439 176.300 -0.044 0.000 0.965 679 D CA 0.940 54.910 54.000 -0.049 0.000 0.879 679 D CB 0.024 40.804 40.800 -0.034 0.000 0.921 679 D HN 0.010 nan 8.370 nan 0.000 0.510 680 K N 0.137 120.502 120.400 -0.058 0.000 2.400 680 K HA 0.187 4.517 4.320 0.017 0.000 0.194 680 K C 0.960 177.544 176.600 -0.027 0.000 1.033 680 K CA -0.149 56.118 56.287 -0.033 0.000 1.021 680 K CB 0.551 33.036 32.500 -0.025 0.000 0.808 680 K HN 0.298 nan 8.250 nan 0.000 0.505 681 L N 2.997 124.179 121.223 -0.067 0.000 2.397 681 L HA 0.139 4.490 4.340 0.017 0.000 0.271 681 L C -2.043 174.821 176.870 -0.011 0.000 1.148 681 L CA -1.939 52.867 54.840 -0.057 0.000 0.825 681 L CB -0.023 41.924 42.059 -0.186 0.000 1.117 681 L HN -0.165 nan 8.230 nan 0.000 0.456 682 P HA 0.009 nan 4.420 nan 0.000 0.268 682 P C -0.592 176.725 177.300 0.028 0.000 1.208 682 P CA 0.064 63.183 63.100 0.031 0.000 0.777 682 P CB 0.394 32.118 31.700 0.041 0.000 0.875 683 Q N -0.501 119.332 119.800 0.055 0.000 2.139 683 Q HA 0.135 4.485 4.340 0.017 0.000 0.219 683 Q C -0.088 176.036 176.000 0.207 0.000 0.805 683 Q CA -0.142 55.728 55.803 0.112 0.000 1.024 683 Q CB 0.364 29.160 28.738 0.096 0.000 1.163 683 Q HN 0.492 nan 8.270 nan 0.000 0.485 684 S N 0.125 115.894 115.700 0.115 0.000 2.565 684 S HA 0.254 4.734 4.470 0.017 0.000 0.274 684 S C 0.007 174.582 174.600 -0.042 0.000 1.309 684 S CA -0.811 57.455 58.200 0.111 0.000 1.043 684 S CB 1.544 64.777 63.200 0.056 0.000 0.939 684 S HN 0.166 nan 8.310 nan 0.000 0.504 685 Q N 1.593 121.313 119.800 -0.134 0.000 2.333 685 Q HA 0.173 4.523 4.340 0.017 0.000 0.299 685 Q C -1.073 174.831 176.000 -0.159 0.000 1.067 685 Q CA 0.583 56.172 55.803 -0.357 0.000 0.943 685 Q CB 0.064 28.640 28.738 -0.270 0.000 1.233 685 Q HN 0.735 nan 8.270 nan 0.000 0.401 686 L N 3.054 124.210 121.223 -0.112 0.000 2.292 686 L HA 0.349 4.699 4.340 0.017 0.000 0.284 686 L C 0.127 176.983 176.870 -0.023 0.000 1.065 686 L CA -0.594 54.221 54.840 -0.042 0.000 0.806 686 L CB 1.583 43.656 42.059 0.024 0.000 1.175 686 L HN 0.633 nan 8.230 nan 0.000 0.431 687 S N 2.329 117.980 115.700 -0.082 0.000 2.562 687 S HA 0.213 4.693 4.470 0.017 0.000 0.281 687 S C -0.385 174.169 174.600 -0.076 0.000 1.333 687 S CA -0.410 57.708 58.200 -0.138 0.000 1.052 687 S CB 0.039 63.175 63.200 -0.106 0.000 0.884 687 S HN 0.633 nan 8.310 nan 0.000 0.506 688 H N 0.663 119.715 119.070 -0.030 0.000 2.980 688 H HA 0.458 5.024 4.556 0.017 0.000 0.367 688 H C -1.085 174.251 175.328 0.014 0.000 1.206 688 H CA -1.079 54.957 56.048 -0.019 0.000 1.126 688 H CB 0.748 30.482 29.762 -0.048 0.000 1.838 688 H HN 0.493 nan 8.280 nan 0.000 0.552 689 Q N 0.224 120.146 119.800 0.204 0.000 2.318 689 Q HA 0.291 4.641 4.340 0.017 0.000 0.222 689 Q C 0.100 176.205 176.000 0.176 0.000 1.003 689 Q CA -0.030 55.860 55.803 0.145 0.000 0.936 689 Q CB 0.460 29.281 28.738 0.139 0.000 1.204 689 Q HN 0.828 nan 8.270 nan 0.000 0.524 690 D N 0.862 121.328 120.400 0.111 0.000 2.629 690 D HA -0.087 4.564 4.640 0.017 0.000 0.228 690 D C 0.805 177.153 176.300 0.081 0.000 1.127 690 D CA 0.016 54.072 54.000 0.094 0.000 0.855 690 D CB 0.244 41.078 40.800 0.056 0.000 1.180 690 D HN 0.537 nan 8.370 nan 0.000 0.484 691 L N 1.052 122.310 121.223 0.058 0.000 2.046 691 L HA -0.118 4.232 4.340 0.017 0.000 0.208 691 L C 2.588 179.468 176.870 0.016 0.000 1.077 691 L CA 2.188 57.034 54.840 0.010 0.000 0.747 691 L CB -0.504 41.544 42.059 -0.018 0.000 0.896 691 L HN 0.666 nan 8.230 nan 0.000 0.432 692 Q N -0.277 119.538 119.800 0.024 0.000 2.061 692 Q HA -0.186 4.164 4.340 0.017 0.000 0.204 692 Q C 2.226 178.245 176.000 0.033 0.000 0.984 692 Q CA 2.193 58.010 55.803 0.025 0.000 0.846 692 Q CB -0.671 28.082 28.738 0.024 0.000 0.902 692 Q HN 0.504 nan 8.270 nan 0.000 0.421 693 L N -0.413 120.834 121.223 0.040 0.000 2.017 693 L HA -0.189 4.161 4.340 0.017 0.000 0.208 693 L C 2.186 179.090 176.870 0.058 0.000 1.073 693 L CA 0.890 55.759 54.840 0.048 0.000 0.745 693 L CB -0.454 41.636 42.059 0.052 0.000 0.894 693 L HN 0.133 nan 8.230 nan 0.000 0.432 694 V N -0.320 119.630 119.914 0.060 0.000 2.358 694 V HA -0.271 3.859 4.120 0.017 0.000 0.246 694 V C 2.373 178.497 176.094 0.051 0.000 1.047 694 V CA 1.736 64.075 62.300 0.065 0.000 1.035 694 V CB -0.535 31.317 31.823 0.049 0.000 0.658 694 V HN 0.412 nan 8.190 nan 0.000 0.452 695 K N 0.370 120.791 120.400 0.034 0.000 2.148 695 K HA -0.047 4.283 4.320 0.017 0.000 0.204 695 K C 2.239 178.868 176.600 0.049 0.000 1.050 695 K CA 1.269 57.575 56.287 0.032 0.000 0.942 695 K CB -0.533 31.977 32.500 0.015 0.000 0.724 695 K HN 0.548 nan 8.250 nan 0.000 0.446 696 G N 1.228 110.057 108.800 0.048 0.000 2.402 696 G HA2 -0.232 3.738 3.960 0.017 0.000 0.216 696 G HA3 -0.232 3.738 3.960 0.017 0.000 0.216 696 G C 1.623 176.563 174.900 0.066 0.000 1.162 696 G CA 0.817 45.948 45.100 0.052 0.000 0.777 696 G HN 0.332 nan 8.290 nan 0.000 0.539 697 A N 0.045 122.909 122.820 0.072 0.000 1.969 697 A HA 0.073 4.403 4.320 0.017 0.000 0.218 697 A C 2.279 179.925 177.584 0.104 0.000 1.169 697 A CA 2.061 54.148 52.037 0.083 0.000 0.635 697 A CB -0.296 18.757 19.000 0.087 0.000 0.810 697 A HN 0.380 nan 8.150 nan 0.000 0.445 698 M N 0.001 119.669 119.600 0.113 0.000 2.156 698 M HA 0.071 4.561 4.480 0.017 0.000 0.264 698 M C 2.155 178.593 176.300 0.229 0.000 1.067 698 M CA 1.585 56.986 55.300 0.168 0.000 1.131 698 M CB -0.562 32.120 32.600 0.137 0.000 1.368 698 M HN 0.356 nan 8.290 nan 0.000 0.416 699 A N -0.325 122.585 122.820 0.151 0.000 1.898 699 A HA 0.061 4.391 4.320 0.017 0.000 0.216 699 A C 2.342 180.013 177.584 0.144 0.000 1.181 699 A CA 1.887 54.010 52.037 0.144 0.000 0.620 699 A CB -1.412 17.639 19.000 0.085 0.000 0.819 699 A HN 0.600 nan 8.150 nan 0.000 0.442 700 A N -0.999 121.885 122.820 0.108 0.000 1.972 700 A HA -0.083 4.248 4.320 0.017 0.000 0.219 700 A C 2.260 179.892 177.584 0.080 0.000 1.169 700 A CA 2.263 54.350 52.037 0.083 0.000 0.635 700 A CB -1.136 17.904 19.000 0.067 0.000 0.810 700 A HN 0.436 nan 8.150 nan 0.000 0.446 701 T N -1.625 112.988 114.554 0.098 0.000 2.777 701 T HA -0.097 4.263 4.350 0.017 0.000 0.266 701 T C 1.615 176.283 174.700 -0.053 0.000 1.040 701 T CA 1.582 63.703 62.100 0.035 0.000 1.141 701 T CB -0.369 68.525 68.868 0.043 0.000 0.868 701 T HN 0.578 nan 8.240 nan 0.000 0.444 702 Y N 0.680 121.022 120.300 0.069 0.000 2.457 702 Y HA 0.115 4.675 4.550 0.017 0.000 0.292 702 Y C 2.904 178.806 175.900 0.003 0.000 1.125 702 Y CA 0.318 58.443 58.100 0.041 0.000 1.254 702 Y CB -0.140 38.343 38.460 0.037 0.000 1.012 702 Y HN 0.134 nan 8.280 nan 0.000 0.555 703 S N -0.413 115.367 115.700 0.133 0.000 2.371 703 S HA -0.158 4.323 4.470 0.017 0.000 0.224 703 S C 2.361 176.974 174.600 0.022 0.000 1.029 703 S CA 0.999 59.241 58.200 0.071 0.000 0.978 703 S CB -0.457 62.781 63.200 0.064 0.000 0.833 703 S HN 0.482 nan 8.310 nan 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1.043 707 S CA 1.635 59.816 58.200 -0.032 0.000 1.074 707 S CB -0.625 62.557 63.200 -0.029 0.000 0.962 707 S HN 0.683 nan 8.310 nan 0.000 0.433 708 S N 0.700 116.359 115.700 -0.068 0.000 2.803 708 S HA 0.461 4.941 4.470 0.017 0.000 0.228 708 S C 0.206 174.757 174.600 -0.083 0.000 0.953 708 S CA 0.171 58.324 58.200 -0.078 0.000 0.983 708 S CB -0.537 62.604 63.200 -0.100 0.000 0.784 708 S HN 0.563 nan 8.310 nan 0.000 0.498 709 K N 0.000 120.357 120.400 -0.072 0.000 2.780 709 K HA 0.000 4.330 4.320 0.017 0.000 0.191 709 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 709 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 709 K HN 0.000 nan 8.250 nan 0.000 0.543