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 1p43_1_B DATA FIRST_RESID 501 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQQFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.620 177.584 0.060 0.000 1.274 501 A CA 0.000 52.053 52.037 0.026 0.000 0.836 501 A CB 0.000 19.008 19.000 0.014 0.000 0.831 502 V N 3.157 123.121 119.914 0.084 0.000 2.427 502 V HA 0.356 4.477 4.120 0.002 0.000 0.268 502 V C 1.452 177.612 176.094 0.109 0.000 1.046 502 V CA 0.812 63.193 62.300 0.135 0.000 0.970 502 V CB 0.718 32.697 31.823 0.260 0.000 1.001 502 V HN 1.302 nan 8.190 nan 0.000 0.476 503 S N 3.170 118.923 115.700 0.088 0.000 2.503 503 S HA 0.222 4.693 4.470 0.002 0.000 0.215 503 S C 0.480 175.120 174.600 0.068 0.000 1.003 503 S CA -0.093 58.146 58.200 0.065 0.000 0.910 503 S CB 0.261 63.487 63.200 0.044 0.000 0.790 503 S HN 0.674 nan 8.310 nan 0.000 0.514 504 K N 0.326 120.772 120.400 0.076 0.000 2.542 504 K HA 0.578 4.900 4.320 0.002 0.000 0.259 504 K C -2.287 174.353 176.600 0.067 0.000 0.932 504 K CA -0.615 55.713 56.287 0.069 0.000 0.820 504 K CB 2.432 34.956 32.500 0.041 0.000 1.345 504 K HN 0.028 nan 8.250 nan 0.000 0.432 505 V N 4.461 124.417 119.914 0.070 0.000 2.482 505 V HA 0.440 4.562 4.120 0.002 0.000 0.295 505 V C -1.499 174.663 176.094 0.114 0.000 1.026 505 V CA -0.741 61.571 62.300 0.020 0.000 0.856 505 V CB 1.257 33.030 31.823 -0.083 0.000 1.001 505 V HN 0.744 nan 8.190 nan 0.000 0.424 506 Y N 3.671 123.945 120.300 -0.043 0.000 2.524 506 Y HA 0.840 5.392 4.550 0.003 0.000 0.347 506 Y C -0.302 175.575 175.900 -0.038 0.000 1.005 506 Y CA -0.649 57.433 58.100 -0.030 0.000 1.025 506 Y CB 2.149 40.598 38.460 -0.019 0.000 1.275 506 Y HN 0.740 nan 8.280 nan 0.000 0.460 507 A N 5.816 128.171 122.820 -0.774 0.000 2.435 507 A HA 0.948 5.269 4.320 0.002 0.000 0.304 507 A C -1.334 175.775 177.584 -0.791 0.000 1.064 507 A CA -0.920 50.774 52.037 -0.572 0.000 0.727 507 A CB 1.623 20.427 19.000 -0.327 0.000 1.284 507 A HN 0.905 nan 8.150 nan 0.000 0.415 508 R N 0.054 120.305 120.500 -0.415 0.000 2.817 508 R HA 0.768 5.110 4.340 0.002 0.000 0.268 508 R C -1.156 175.031 176.300 -0.190 0.000 1.027 508 R CA -0.594 55.344 56.100 -0.271 0.000 0.928 508 R CB 1.317 31.566 30.300 -0.086 0.000 1.228 508 R HN 0.436 nan 8.270 nan 0.000 0.469 509 S N 0.555 116.153 115.700 -0.169 0.000 2.525 509 S HA 0.520 4.991 4.470 0.002 0.000 0.278 509 S C -0.090 174.399 174.600 -0.185 0.000 1.234 509 S CA -0.540 57.507 58.200 -0.254 0.000 1.058 509 S CB 1.334 64.310 63.200 -0.373 0.000 0.983 509 S HN 0.495 nan 8.310 nan 0.000 0.495 510 V N 0.942 120.721 119.914 -0.226 0.000 3.167 510 V HA 0.708 4.829 4.120 0.002 0.000 0.310 510 V C -1.902 174.063 176.094 -0.214 0.000 1.207 510 V CA -1.107 61.148 62.300 -0.074 0.000 1.059 510 V CB 0.993 32.820 31.823 0.006 0.000 1.079 510 V HN 0.693 nan 8.190 nan 0.000 0.446 511 Y N 1.414 121.680 120.300 -0.057 0.000 2.342 511 Y HA 0.636 5.187 4.550 0.002 0.000 0.334 511 Y C 0.353 176.232 175.900 -0.035 0.000 1.067 511 Y CA -0.560 57.507 58.100 -0.055 0.000 1.128 511 Y CB 1.132 39.588 38.460 -0.007 0.000 1.200 511 Y HN 0.985 nan 8.280 nan 0.000 0.464 512 D N -0.804 119.635 120.400 0.065 0.000 2.451 512 D HA 0.070 4.712 4.640 0.002 0.000 0.259 512 D C 1.115 177.463 176.300 0.080 0.000 1.201 512 D CA -0.233 53.795 54.000 0.047 0.000 1.028 512 D CB 0.540 41.339 40.800 -0.002 0.000 1.095 512 D HN 0.432 nan 8.370 nan 0.000 0.539 513 S N -0.727 115.009 115.700 0.059 0.000 2.465 513 S HA -0.199 4.273 4.470 0.002 0.000 0.241 513 S C 1.452 176.090 174.600 0.063 0.000 1.000 513 S CA 0.650 58.887 58.200 0.061 0.000 0.964 513 S CB -0.421 62.811 63.200 0.053 0.000 0.763 513 S HN 0.531 nan 8.310 nan 0.000 0.512 514 R N 0.350 120.888 120.500 0.062 0.000 2.362 514 R HA 0.265 4.606 4.340 0.002 0.000 0.227 514 R C 1.276 177.632 176.300 0.093 0.000 0.905 514 R CA 0.405 56.543 56.100 0.064 0.000 1.067 514 R CB 0.097 30.424 30.300 0.045 0.000 1.078 514 R HN 0.579 nan 8.270 nan 0.000 0.516 515 G N 1.359 110.241 108.800 0.136 0.000 2.137 515 G HA2 -0.280 3.682 3.960 0.002 0.000 0.237 515 G HA3 -0.280 3.682 3.960 0.002 0.000 0.237 515 G C -0.478 174.601 174.900 0.299 0.000 1.002 515 G CA -0.038 45.202 45.100 0.234 0.000 0.702 515 G HN 0.399 nan 8.290 nan 0.000 0.515 516 N N 0.794 119.575 118.700 0.135 0.000 2.417 516 N HA 0.588 5.330 4.740 0.002 0.000 0.300 516 N C -2.809 172.551 175.510 -0.250 0.000 1.102 516 N CA -1.904 51.139 53.050 -0.011 0.000 0.886 516 N CB 2.041 40.516 38.487 -0.020 0.000 1.203 516 N HN 0.007 nan 8.380 nan 0.000 0.496 517 P HA 0.128 nan 4.420 nan 0.000 0.272 517 P C -0.625 176.398 177.300 -0.462 0.000 1.230 517 P CA -0.008 62.601 63.100 -0.817 0.000 0.788 517 P CB 1.015 31.953 31.700 -1.270 0.000 0.949 518 T N 0.165 114.481 114.554 -0.397 0.000 2.792 518 T HA 0.381 4.732 4.350 0.002 0.000 0.303 518 T C -1.348 173.213 174.700 -0.232 0.000 1.310 518 T CA -0.571 61.379 62.100 -0.250 0.000 1.007 518 T CB 0.693 69.467 68.868 -0.158 0.000 1.335 518 T HN -0.037 nan 8.240 nan 0.000 0.504 519 V N 2.824 122.633 119.914 -0.175 0.000 2.498 519 V HA 0.515 4.637 4.120 0.002 0.000 0.279 519 V C 0.235 176.255 176.094 -0.125 0.000 1.048 519 V CA -0.349 61.856 62.300 -0.159 0.000 0.967 519 V CB 1.114 32.853 31.823 -0.140 0.000 0.988 519 V HN 0.836 nan 8.190 nan 0.000 0.473 520 E N 4.062 124.188 120.200 -0.124 0.000 2.199 520 E HA 0.621 4.973 4.350 0.002 0.000 0.265 520 E C -1.671 174.873 176.600 -0.093 0.000 0.882 520 E CA -0.496 55.855 56.400 -0.082 0.000 0.759 520 E CB 2.036 31.706 29.700 -0.050 0.000 1.148 520 E HN 0.472 nan 8.360 nan 0.000 0.412 521 V N 4.041 123.915 119.914 -0.067 0.000 2.581 521 V HA 0.415 4.536 4.120 0.002 0.000 0.303 521 V C -0.501 175.592 176.094 -0.002 0.000 1.041 521 V CA -0.658 61.604 62.300 -0.063 0.000 0.907 521 V CB 1.866 33.637 31.823 -0.086 0.000 0.994 521 V HN 0.750 nan 8.190 nan 0.000 0.442 522 E N 3.360 123.581 120.200 0.034 0.000 2.246 522 E HA 0.536 4.887 4.350 0.002 0.000 0.266 522 E C -1.699 174.941 176.600 0.066 0.000 0.880 522 E CA -0.784 55.659 56.400 0.072 0.000 0.762 522 E CB 2.591 32.354 29.700 0.105 0.000 1.180 522 E HN 0.326 nan 8.360 nan 0.000 0.416 523 L N 2.107 123.382 121.223 0.086 0.000 2.322 523 L HA 0.366 4.708 4.340 0.002 0.000 0.281 523 L C -0.320 176.643 176.870 0.155 0.000 1.014 523 L CA -0.138 54.755 54.840 0.087 0.000 0.815 523 L CB 2.013 44.116 42.059 0.073 0.000 1.247 523 L HN 0.449 nan 8.230 nan 0.000 0.421 524 T N 2.072 116.693 114.554 0.111 0.000 2.771 524 T HA 0.692 5.043 4.350 0.002 0.000 0.281 524 T C 0.073 174.853 174.700 0.133 0.000 0.982 524 T CA -0.544 61.612 62.100 0.094 0.000 0.978 524 T CB 1.148 70.038 68.868 0.036 0.000 0.930 524 T HN 0.746 nan 8.240 nan 0.000 0.447 525 T N -0.838 113.821 114.554 0.176 0.000 2.831 525 T HA 0.410 4.761 4.350 0.002 0.000 0.287 525 T C 1.053 175.828 174.700 0.124 0.000 1.070 525 T CA -0.862 61.336 62.100 0.164 0.000 1.010 525 T CB 1.485 70.483 68.868 0.215 0.000 1.264 525 T HN 0.423 nan 8.240 nan 0.000 0.532 526 E N 0.314 120.571 120.200 0.096 0.000 2.472 526 E HA -0.071 4.281 4.350 0.002 0.000 0.200 526 E C 0.845 177.495 176.600 0.084 0.000 1.046 526 E CA 0.677 57.117 56.400 0.066 0.000 0.871 526 E CB -0.150 29.577 29.700 0.045 0.000 0.806 526 E HN 0.507 nan 8.360 nan 0.000 0.533 527 K N 0.567 121.063 120.400 0.161 0.000 2.367 527 K HA 0.256 4.578 4.320 0.002 0.000 0.194 527 K C 0.966 177.649 176.600 0.137 0.000 1.027 527 K CA 0.691 57.104 56.287 0.209 0.000 1.075 527 K CB 1.124 33.824 32.500 0.334 0.000 0.845 527 K HN 0.302 nan 8.250 nan 0.000 0.529 528 G N 0.048 108.860 108.800 0.019 0.000 2.298 528 G HA2 -0.106 3.855 3.960 0.002 0.000 0.309 528 G HA3 -0.106 3.855 3.960 0.002 0.000 0.309 528 G C -1.546 173.073 174.900 -0.468 0.000 1.279 528 G CA -0.766 44.174 45.100 -0.267 0.000 1.042 528 G HN -0.140 nan 8.290 nan 0.000 0.480 529 V N 0.621 120.176 119.914 -0.599 0.000 2.398 529 V HA 0.684 4.805 4.120 0.002 0.000 0.286 529 V C -0.685 174.988 176.094 -0.702 0.000 1.026 529 V CA -0.357 61.677 62.300 -0.443 0.000 0.868 529 V CB 0.900 32.597 31.823 -0.209 0.000 0.982 529 V HN 0.558 nan 8.190 nan 0.000 0.443 530 F N 4.013 123.973 119.950 0.017 0.000 2.426 530 F HA 0.622 5.149 4.527 0.000 0.000 0.348 530 F C 0.343 176.156 175.800 0.022 0.000 1.124 530 F CA -0.582 57.432 58.000 0.022 0.000 1.008 530 F CB 1.428 40.441 39.000 0.022 0.000 1.139 530 F HN 0.348 nan 8.300 nan 0.000 0.452 531 R N 2.089 122.678 120.500 0.147 0.000 2.445 531 R HA 0.750 5.091 4.340 0.002 0.000 0.308 531 R C -1.222 175.137 176.300 0.099 0.000 0.961 531 R CA -0.251 55.906 56.100 0.095 0.000 0.862 531 R CB 1.420 31.754 30.300 0.057 0.000 1.144 531 R HN 0.724 nan 8.270 nan 0.000 0.447 532 S N 4.533 120.265 115.700 0.055 0.000 2.536 532 S HA 0.567 5.038 4.470 0.002 0.000 0.287 532 S C -0.696 173.899 174.600 -0.007 0.000 1.101 532 S CA -0.686 57.532 58.200 0.030 0.000 0.950 532 S CB 1.490 64.678 63.200 -0.020 0.000 1.056 532 S HN 0.522 nan 8.310 nan 0.000 0.481 533 I N 1.736 122.304 120.570 -0.003 0.000 2.509 533 I HA 0.465 4.636 4.170 0.002 0.000 0.293 533 I C -0.681 175.412 176.117 -0.039 0.000 1.020 533 I CA -1.186 60.101 61.300 -0.022 0.000 1.088 533 I CB 1.805 39.806 38.000 0.001 0.000 1.267 533 I HN 0.226 nan 8.210 nan 0.000 0.430 534 V N 7.055 126.933 119.914 -0.060 0.000 2.498 534 V HA 0.275 4.397 4.120 0.002 0.000 0.279 534 V C -1.787 174.277 176.094 -0.049 0.000 1.048 534 V CA -1.158 61.103 62.300 -0.065 0.000 0.967 534 V CB 0.845 32.619 31.823 -0.081 0.000 0.988 534 V HN 0.632 nan 8.190 nan 0.000 0.473 535 P HA 0.364 nan 4.420 nan 0.000 0.281 535 P C -0.791 176.487 177.300 -0.037 0.000 1.281 535 P CA -0.530 62.557 63.100 -0.022 0.000 0.811 535 P CB 1.664 33.365 31.700 0.002 0.000 1.154 536 S N -1.130 114.548 115.700 -0.037 0.000 2.572 536 S HA 0.628 5.099 4.470 0.002 0.000 0.274 536 S C -0.238 174.341 174.600 -0.036 0.000 1.150 536 S CA -0.619 57.557 58.200 -0.040 0.000 0.944 536 S CB 0.534 63.706 63.200 -0.048 0.000 1.071 536 S HN 0.642 nan 8.310 nan 0.000 0.479 537 G N 1.868 110.650 108.800 -0.030 0.000 2.547 537 G HA2 0.647 4.608 3.960 0.002 0.000 0.291 537 G HA3 0.647 4.608 3.960 0.002 0.000 0.291 537 G C 0.752 175.650 174.900 -0.004 0.000 1.211 537 G CA -0.105 44.981 45.100 -0.023 0.000 0.950 537 G HN 1.019 nan 8.290 nan 0.000 0.504 538 A N -0.127 122.706 122.820 0.021 0.000 2.070 538 A HA 0.413 4.734 4.320 0.002 0.000 0.221 538 A C 1.764 179.367 177.584 0.033 0.000 1.603 538 A CA 1.121 53.181 52.037 0.037 0.000 0.639 538 A CB -0.666 18.387 19.000 0.087 0.000 1.235 538 A HN 0.894 nan 8.150 nan 0.000 0.518 539 S N 1.858 117.591 115.700 0.055 0.000 4.087 539 S HA 0.324 4.796 4.470 0.002 0.000 0.213 539 S C 0.327 174.933 174.600 0.009 0.000 1.415 539 S CA 0.122 58.344 58.200 0.036 0.000 0.893 539 S CB -1.589 61.646 63.200 0.059 0.000 1.529 539 S HN 0.686 nan 8.310 nan 0.000 0.457 540 T N 1.435 115.988 114.554 -0.002 0.000 2.946 540 T HA 0.352 4.703 4.350 0.002 0.000 0.311 540 T C 0.926 175.612 174.700 -0.024 0.000 1.063 540 T CA -0.331 61.761 62.100 -0.013 0.000 1.139 540 T CB 0.620 69.477 68.868 -0.018 0.000 0.994 540 T HN 0.499 nan 8.240 nan 0.000 0.547 541 G N 0.893 109.680 108.800 -0.022 0.000 2.432 541 G HA2 0.251 4.212 3.960 0.002 0.000 0.239 541 G HA3 0.251 4.212 3.960 0.002 0.000 0.239 541 G C 1.056 175.917 174.900 -0.064 0.000 1.291 541 G CA -0.383 44.699 45.100 -0.029 0.000 0.863 541 G HN 0.903 nan 8.290 nan 0.000 0.560 542 V N 2.052 121.882 119.914 -0.139 0.000 2.688 542 V HA -0.164 3.958 4.120 0.002 0.000 0.256 542 V C 1.917 177.818 176.094 -0.322 0.000 1.084 542 V CA 2.051 64.202 62.300 -0.249 0.000 1.103 542 V CB -0.727 30.886 31.823 -0.349 0.000 0.688 542 V HN 0.821 nan 8.190 nan 0.000 0.480 543 H N -0.629 118.428 119.070 -0.022 0.000 2.551 543 H HA 0.308 4.866 4.556 0.002 0.000 0.271 543 H C 0.842 176.159 175.328 -0.019 0.000 0.984 543 H CA -0.266 55.772 56.048 -0.017 0.000 1.164 543 H CB 0.145 29.898 29.762 -0.015 0.000 1.437 543 H HN 0.526 nan 8.280 nan 0.000 0.550 544 E N 1.120 121.348 120.200 0.048 0.000 2.404 544 E HA 0.284 4.636 4.350 0.002 0.000 0.261 544 E C 0.196 176.803 176.600 0.011 0.000 1.074 544 E CA -0.361 56.053 56.400 0.024 0.000 0.917 544 E CB 0.886 30.586 29.700 0.001 0.000 0.965 544 E HN 0.356 nan 8.360 nan 0.000 0.433 545 A N 2.471 125.294 122.820 0.004 0.000 2.531 545 A HA 0.012 4.333 4.320 0.002 0.000 0.236 545 A C -0.118 177.457 177.584 -0.016 0.000 1.062 545 A CA -0.306 51.727 52.037 -0.006 0.000 0.760 545 A CB 0.113 19.105 19.000 -0.013 0.000 0.995 545 A HN 0.496 nan 8.150 nan 0.000 0.501 546 L N 1.567 122.778 121.223 -0.020 0.000 2.534 546 L HA 0.121 4.463 4.340 0.002 0.000 0.271 546 L C 0.675 177.526 176.870 -0.032 0.000 1.178 546 L CA 0.596 55.420 54.840 -0.027 0.000 0.907 546 L CB 0.113 42.154 42.059 -0.029 0.000 1.164 546 L HN 0.757 nan 8.230 nan 0.000 0.482 547 E N 6.142 126.322 120.200 -0.033 0.000 2.152 547 E HA 0.147 4.499 4.350 0.002 0.000 0.285 547 E C -0.514 176.063 176.600 -0.038 0.000 1.043 547 E CA -0.508 55.869 56.400 -0.038 0.000 0.839 547 E CB 0.791 30.468 29.700 -0.038 0.000 1.069 547 E HN 0.733 nan 8.360 nan 0.000 0.399 548 M N 5.691 125.268 119.600 -0.039 0.000 2.143 548 M HA 0.214 4.695 4.480 0.002 0.000 0.348 548 M C -0.861 175.425 176.300 -0.023 0.000 1.375 548 M CA -0.177 55.103 55.300 -0.032 0.000 1.124 548 M CB 0.257 32.840 32.600 -0.028 0.000 1.669 548 M HN 0.343 nan 8.290 nan 0.000 0.469 549 R N 3.308 123.801 120.500 -0.011 0.000 2.711 549 R HA 0.280 4.621 4.340 0.002 0.000 0.284 549 R C 0.018 176.355 176.300 0.062 0.000 0.968 549 R CA -0.660 55.444 56.100 0.007 0.000 0.924 549 R CB 1.265 31.565 30.300 0.000 0.000 1.162 549 R HN 0.704 nan 8.270 nan 0.000 0.465 550 D N 0.696 121.165 120.400 0.115 0.000 2.144 550 D HA -0.028 4.613 4.640 0.002 0.000 0.200 550 D C 1.079 177.468 176.300 0.148 0.000 0.978 550 D CA 1.601 55.736 54.000 0.225 0.000 0.833 550 D CB 0.134 41.056 40.800 0.203 0.000 0.961 550 D HN 0.908 nan 8.370 nan 0.000 0.470 551 G N 1.381 110.242 108.800 0.100 0.000 2.155 551 G HA2 -0.270 3.692 3.960 0.002 0.000 0.257 551 G HA3 -0.270 3.692 3.960 0.002 0.000 0.257 551 G C -0.036 174.911 174.900 0.079 0.000 0.983 551 G CA 0.362 45.506 45.100 0.073 0.000 0.676 551 G HN 0.364 nan 8.290 nan 0.000 0.528 552 D N 0.562 121.024 120.400 0.103 0.000 2.422 552 D HA 0.310 4.951 4.640 0.002 0.000 0.227 552 D C 1.604 177.947 176.300 0.072 0.000 1.190 552 D CA -0.404 53.645 54.000 0.082 0.000 0.905 552 D CB 0.227 41.080 40.800 0.089 0.000 1.034 552 D HN 0.380 nan 8.370 nan 0.000 0.507 553 K N 1.128 121.559 120.400 0.051 0.000 2.442 553 K HA -0.111 4.210 4.320 0.002 0.000 0.199 553 K C 1.603 178.218 176.600 0.025 0.000 1.044 553 K CA 0.909 57.221 56.287 0.042 0.000 0.941 553 K CB 0.065 32.583 32.500 0.031 0.000 0.759 553 K HN 0.346 nan 8.250 nan 0.000 0.472 554 S N 0.133 115.838 115.700 0.008 0.000 2.593 554 S HA 0.068 4.539 4.470 0.002 0.000 0.217 554 S C 0.307 174.865 174.600 -0.070 0.000 0.966 554 S CA -0.059 58.125 58.200 -0.025 0.000 0.914 554 S CB 0.247 63.429 63.200 -0.030 0.000 0.776 554 S HN -0.056 nan 8.310 nan 0.000 0.523 555 K N 1.092 121.465 120.400 -0.045 0.000 2.507 555 K HA 0.191 4.513 4.320 0.002 0.000 0.252 555 K C -0.741 175.910 176.600 0.085 0.000 0.943 555 K CA -0.543 55.654 56.287 -0.151 0.000 0.808 555 K CB 0.855 33.262 32.500 -0.156 0.000 1.142 555 K HN 0.291 nan 8.250 nan 0.000 0.426 556 W N 4.110 125.425 121.300 0.025 0.000 5.950 556 W HA -0.246 4.416 4.660 0.003 0.000 0.383 556 W C 0.026 176.557 176.519 0.019 0.000 1.418 556 W CA 0.358 57.720 57.345 0.028 0.000 0.994 556 W CB -1.818 27.639 29.460 -0.005 0.000 2.552 556 W HN 0.756 nan 8.180 nan 0.000 1.551 557 M N -1.680 118.022 119.600 0.170 0.000 2.612 557 M HA -0.265 4.216 4.480 0.002 0.000 0.194 557 M C 1.427 177.794 176.300 0.111 0.000 0.530 557 M CA 2.293 57.661 55.300 0.114 0.000 0.548 557 M CB -2.609 30.054 32.600 0.106 0.000 2.013 557 M HN 1.028 nan 8.290 nan 0.000 0.711 558 G N -0.355 108.527 108.800 0.136 0.000 2.179 558 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 558 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 558 G C 0.642 175.609 174.900 0.113 0.000 0.977 558 G CA 0.694 45.864 45.100 0.115 0.000 0.641 558 G HN 0.566 nan 8.290 nan 0.000 0.533 559 K N 0.885 121.365 120.400 0.133 0.000 2.577 559 K HA 0.387 4.708 4.320 0.002 0.000 0.210 559 K C 1.436 178.019 176.600 -0.027 0.000 1.048 559 K CA 0.112 56.428 56.287 0.049 0.000 1.188 559 K CB 0.655 33.168 32.500 0.022 0.000 0.910 559 K HN 0.385 nan 8.250 nan 0.000 0.483 560 G N 0.696 109.545 108.800 0.083 0.000 2.544 560 G HA2 0.176 4.137 3.960 0.002 0.000 0.242 560 G HA3 0.176 4.137 3.960 0.002 0.000 0.242 560 G C 0.607 175.415 174.900 -0.153 0.000 1.247 560 G CA -0.446 44.613 45.100 -0.068 0.000 0.840 560 G HN 0.143 nan 8.290 nan 0.000 0.578 561 V N 0.484 120.214 119.914 -0.306 0.000 2.988 561 V HA 0.291 4.413 4.120 0.002 0.000 0.356 561 V C 1.675 177.675 176.094 -0.157 0.000 1.380 561 V CA -0.178 62.004 62.300 -0.197 0.000 1.184 561 V CB -0.577 31.099 31.823 -0.245 0.000 1.204 561 V HN 0.631 nan 8.190 nan 0.000 0.530 562 L N -0.682 120.462 121.223 -0.131 0.000 2.042 562 L HA -0.092 4.249 4.340 0.002 0.000 0.210 562 L C 2.888 179.676 176.870 -0.136 0.000 1.076 562 L CA 1.951 56.714 54.840 -0.130 0.000 0.749 562 L CB -0.922 41.070 42.059 -0.112 0.000 0.893 562 L HN 0.456 nan 8.230 nan 0.000 0.432 563 H N -0.168 118.881 119.070 -0.035 0.000 2.353 563 H HA -0.078 4.480 4.556 0.002 0.000 0.300 563 H C 2.293 177.590 175.328 -0.051 0.000 1.090 563 H CA 1.538 57.566 56.048 -0.032 0.000 1.327 563 H CB 0.006 29.754 29.762 -0.023 0.000 1.383 563 H HN 0.366 nan 8.280 nan 0.000 0.508 564 A N 0.571 123.421 122.820 0.049 0.000 1.873 564 A HA -0.092 4.229 4.320 0.002 0.000 0.215 564 A C 2.832 180.381 177.584 -0.059 0.000 1.186 564 A CA 1.449 53.475 52.037 -0.018 0.000 0.616 564 A CB -0.820 18.148 19.000 -0.054 0.000 0.823 564 A HN 0.206 nan 8.150 nan 0.000 0.442 565 V N 0.270 120.126 119.914 -0.096 0.000 2.407 565 V HA -0.265 3.856 4.120 0.002 0.000 0.248 565 V C 2.529 178.557 176.094 -0.110 0.000 1.055 565 V CA 2.399 64.615 62.300 -0.139 0.000 1.049 565 V CB -0.633 31.084 31.823 -0.176 0.000 0.662 565 V HN 0.689 nan 8.190 nan 0.000 0.455 566 K N 0.100 120.460 120.400 -0.067 0.000 2.097 566 K HA -0.165 4.156 4.320 0.002 0.000 0.205 566 K C 2.011 178.604 176.600 -0.012 0.000 1.050 566 K CA 1.397 57.663 56.287 -0.034 0.000 0.938 566 K CB -0.126 32.364 32.500 -0.016 0.000 0.718 566 K HN 0.409 nan 8.250 nan 0.000 0.442 567 N N 0.404 119.102 118.700 -0.004 0.000 2.223 567 N HA -0.130 4.611 4.740 0.002 0.000 0.185 567 N C 1.704 177.208 175.510 -0.011 0.000 1.016 567 N CA 1.052 54.102 53.050 0.000 0.000 0.863 567 N CB -0.106 38.379 38.487 -0.002 0.000 0.983 567 N HN 0.022 nan 8.380 nan 0.000 0.429 568 V N 1.765 121.655 119.914 -0.039 0.000 2.283 568 V HA -0.129 3.992 4.120 0.002 0.000 0.243 568 V C 1.852 177.930 176.094 -0.027 0.000 1.039 568 V CA 1.301 63.572 62.300 -0.049 0.000 1.016 568 V CB -0.391 31.371 31.823 -0.101 0.000 0.650 568 V HN 0.289 nan 8.190 nan 0.000 0.449 569 N N 0.363 119.037 118.700 -0.043 0.000 2.216 569 N HA -0.113 4.629 4.740 0.002 0.000 0.183 569 N C 1.338 176.872 175.510 0.040 0.000 1.017 569 N CA 1.469 54.522 53.050 0.004 0.000 0.861 569 N CB -0.217 38.264 38.487 -0.011 0.000 0.986 569 N HN 0.479 nan 8.380 nan 0.000 0.428 570 D N -0.750 119.668 120.400 0.029 0.000 2.366 570 D HA 0.095 4.737 4.640 0.002 0.000 0.205 570 D C 1.720 178.048 176.300 0.046 0.000 1.022 570 D CA 0.243 54.267 54.000 0.040 0.000 0.868 570 D CB 0.641 41.461 40.800 0.033 0.000 0.953 570 D HN 0.035 nan 8.370 nan 0.000 0.514 571 V N 0.012 119.952 119.914 0.044 0.000 2.950 571 V HA 0.115 4.237 4.120 0.002 0.000 0.231 571 V C 2.250 178.394 176.094 0.083 0.000 1.205 571 V CA 0.028 62.358 62.300 0.049 0.000 1.239 571 V CB 0.014 31.852 31.823 0.024 0.000 1.050 571 V HN -0.009 nan 8.190 nan 0.000 0.498 572 I N 1.254 121.873 120.570 0.081 0.000 2.202 572 I HA -0.172 3.999 4.170 0.002 0.000 0.242 572 I C 2.789 179.045 176.117 0.231 0.000 1.091 572 I CA 1.571 62.963 61.300 0.154 0.000 1.368 572 I CB -0.617 37.440 38.000 0.095 0.000 1.058 572 I HN 0.315 nan 8.210 nan 0.000 0.410 573 A N 2.064 124.965 122.820 0.135 0.000 1.859 573 A HA -0.183 4.138 4.320 0.002 0.000 0.218 573 A C 0.346 178.044 177.584 0.188 0.000 1.209 573 A CA 2.425 54.545 52.037 0.138 0.000 0.639 573 A CB -2.242 16.814 19.000 0.093 0.000 0.835 573 A HN 0.312 nan 8.150 nan 0.000 0.450 574 P HA -0.177 nan 4.420 nan 0.000 0.215 574 P C 1.573 178.976 177.300 0.172 0.000 1.157 574 P CA 2.225 65.408 63.100 0.137 0.000 0.868 574 P CB -0.238 31.524 31.700 0.103 0.000 0.788 575 A N -1.064 121.898 122.820 0.237 0.000 1.930 575 A HA -0.132 4.190 4.320 0.002 0.000 0.217 575 A C 2.165 179.962 177.584 0.355 0.000 1.175 575 A CA 1.006 53.239 52.037 0.328 0.000 0.627 575 A CB -1.726 17.514 19.000 0.400 0.000 0.815 575 A HN 0.112 nan 8.150 nan 0.000 0.443 576 F N 0.511 120.598 119.950 0.228 0.000 2.113 576 F HA -0.131 4.396 4.527 0.002 0.000 0.297 576 F C 2.307 178.019 175.800 -0.147 0.000 1.103 576 F CA 1.917 59.878 58.000 -0.066 0.000 1.248 576 F CB -0.182 38.884 39.000 0.111 0.000 0.999 576 F HN 0.031 nan 8.300 nan 0.000 0.475 577 V N 0.611 120.667 119.914 0.237 0.000 2.343 577 V HA -0.319 3.803 4.120 0.002 0.000 0.247 577 V C 2.426 178.521 176.094 0.000 0.000 1.051 577 V CA 2.245 64.621 62.300 0.127 0.000 1.036 577 V CB -0.760 31.140 31.823 0.128 0.000 0.654 577 V HN 0.300 nan 8.190 nan 0.000 0.451 578 K N 0.362 120.763 120.400 0.003 0.000 2.148 578 K HA -0.117 4.204 4.320 0.002 0.000 0.204 578 K C 2.071 178.611 176.600 -0.099 0.000 1.050 578 K CA 1.330 57.603 56.287 -0.022 0.000 0.942 578 K CB -0.229 32.284 32.500 0.022 0.000 0.724 578 K HN 0.445 nan 8.250 nan 0.000 0.446 579 A N 1.328 124.012 122.820 -0.227 0.000 2.067 579 A HA -0.155 4.167 4.320 0.002 0.000 0.219 579 A C 0.638 178.026 177.584 -0.328 0.000 1.158 579 A CA 1.066 52.887 52.037 -0.360 0.000 0.661 579 A CB -0.693 17.814 19.000 -0.821 0.000 0.801 579 A HN 0.750 nan 8.150 nan 0.000 0.452 580 N N -0.716 117.813 118.700 -0.285 0.000 2.667 580 N HA -0.148 4.593 4.740 0.002 0.000 0.263 580 N C -0.746 174.614 175.510 -0.250 0.000 1.038 580 N CA 0.025 52.955 53.050 -0.200 0.000 0.749 580 N CB -0.916 37.500 38.487 -0.118 0.000 0.892 580 N HN 0.533 nan 8.380 nan 0.000 0.546 581 I N 0.336 120.669 120.570 -0.395 0.000 2.581 581 I HA 0.060 4.231 4.170 0.002 0.000 0.288 581 I C 0.702 176.709 176.117 -0.184 0.000 1.047 581 I CA -0.472 60.607 61.300 -0.369 0.000 1.374 581 I CB 0.786 38.393 38.000 -0.655 0.000 1.423 581 I HN 0.223 nan 8.210 nan 0.000 0.549 582 D N 4.428 124.756 120.400 -0.120 0.000 2.365 582 D HA 0.109 4.751 4.640 0.002 0.000 0.237 582 D C 1.013 177.299 176.300 -0.023 0.000 1.190 582 D CA -0.488 53.478 54.000 -0.057 0.000 0.867 582 D CB 1.339 42.113 40.800 -0.044 0.000 1.050 582 D HN 0.367 nan 8.370 nan 0.000 0.491 583 V N 2.656 122.571 119.914 0.002 0.000 2.568 583 V HA -0.227 3.894 4.120 0.002 0.000 0.253 583 V C 1.855 177.968 176.094 0.032 0.000 1.072 583 V CA 1.257 63.580 62.300 0.037 0.000 1.084 583 V CB -0.752 31.077 31.823 0.009 0.000 0.676 583 V HN 0.426 nan 8.190 nan 0.000 0.469 584 K N 0.498 120.899 120.400 0.002 0.000 2.211 584 K HA -0.079 4.243 4.320 0.002 0.000 0.203 584 K C 1.038 177.704 176.600 0.110 0.000 1.050 584 K CA 1.141 57.456 56.287 0.046 0.000 0.945 584 K CB -0.228 32.278 32.500 0.009 0.000 0.732 584 K HN 0.474 nan 8.250 nan 0.000 0.451 585 D N 1.376 121.812 120.400 0.059 0.000 2.558 585 D HA -0.024 4.617 4.640 0.002 0.000 0.221 585 D C 0.922 177.260 176.300 0.064 0.000 1.143 585 D CA 0.085 54.114 54.000 0.049 0.000 1.010 585 D CB 0.811 41.620 40.800 0.014 0.000 1.068 585 D HN -0.049 nan 8.370 nan 0.000 0.511 586 Q N 2.749 122.604 119.800 0.091 0.000 2.152 586 Q HA -0.205 4.136 4.340 0.002 0.000 0.206 586 Q C 1.484 177.529 176.000 0.075 0.000 0.985 586 Q CA 1.689 57.549 55.803 0.096 0.000 0.863 586 Q CB 0.188 28.978 28.738 0.088 0.000 0.904 586 Q HN 0.371 nan 8.270 nan 0.000 0.422 587 K N -0.724 119.707 120.400 0.052 0.000 2.026 587 K HA -0.105 4.217 4.320 0.002 0.000 0.208 587 K C 2.065 178.696 176.600 0.051 0.000 1.048 587 K CA 1.165 57.478 56.287 0.043 0.000 0.929 587 K CB -0.313 32.203 32.500 0.026 0.000 0.713 587 K HN 0.280 nan 8.250 nan 0.000 0.439 588 A N 1.243 124.086 122.820 0.040 0.000 1.902 588 A HA -0.128 4.193 4.320 0.002 0.000 0.217 588 A C 2.425 180.046 177.584 0.062 0.000 1.181 588 A CA 1.448 53.503 52.037 0.030 0.000 0.623 588 A CB -0.721 18.270 19.000 -0.015 0.000 0.818 588 A HN 0.069 nan 8.150 nan 0.000 0.443 589 V N 0.730 120.691 119.914 0.078 0.000 2.255 589 V HA -0.263 3.858 4.120 0.002 0.000 0.247 589 V C 2.158 178.400 176.094 0.247 0.000 1.051 589 V CA 2.400 64.802 62.300 0.170 0.000 1.018 589 V CB -0.744 31.212 31.823 0.222 0.000 0.641 589 V HN 0.532 nan 8.190 nan 0.000 0.445 590 D N -0.443 120.054 120.400 0.161 0.000 2.149 590 D HA -0.120 4.522 4.640 0.002 0.000 0.201 590 D C 1.887 178.252 176.300 0.108 0.000 0.972 590 D CA 1.051 55.128 54.000 0.129 0.000 0.835 590 D CB -0.314 40.532 40.800 0.077 0.000 0.966 590 D HN 0.403 nan 8.370 nan 0.000 0.476 591 D N 0.132 120.592 120.400 0.100 0.000 2.144 591 D HA -0.141 4.500 4.640 0.002 0.000 0.199 591 D C 1.779 178.137 176.300 0.097 0.000 0.984 591 D CA 0.381 54.425 54.000 0.074 0.000 0.834 591 D CB -0.357 40.480 40.800 0.062 0.000 0.955 591 D HN 0.190 nan 8.370 nan 0.000 0.465 592 F N 1.296 121.248 119.950 0.003 0.000 2.113 592 F HA -0.100 4.429 4.527 0.003 0.000 0.297 592 F C 2.108 177.933 175.800 0.041 0.000 1.103 592 F CA 1.095 59.093 58.000 -0.002 0.000 1.248 592 F CB -0.367 38.599 39.000 -0.057 0.000 0.999 592 F HN -0.132 nan 8.300 nan 0.000 0.475 593 L N 0.023 121.292 121.223 0.078 0.000 2.017 593 L HA -0.242 4.100 4.340 0.002 0.000 0.208 593 L C 2.525 179.338 176.870 -0.096 0.000 1.073 593 L CA 1.585 56.416 54.840 -0.015 0.000 0.745 593 L CB -0.817 41.320 42.059 0.131 0.000 0.894 593 L HN 0.180 nan 8.230 nan 0.000 0.432 594 I N -0.871 119.673 120.570 -0.043 0.000 2.226 594 I HA -0.311 3.860 4.170 0.002 0.000 0.245 594 I C 2.858 178.923 176.117 -0.085 0.000 1.100 594 I CA 1.444 62.714 61.300 -0.049 0.000 1.374 594 I CB -0.291 37.697 38.000 -0.020 0.000 1.057 594 I HN 0.220 nan 8.210 nan 0.000 0.413 595 S N 0.797 116.429 115.700 -0.113 0.000 2.383 595 S HA -0.158 4.313 4.470 0.002 0.000 0.227 595 S C 1.995 176.487 174.600 -0.180 0.000 1.026 595 S CA 1.077 59.202 58.200 -0.126 0.000 0.981 595 S CB -0.271 62.864 63.200 -0.110 0.000 0.818 595 S HN 0.310 nan 8.310 nan 0.000 0.472 596 L N 1.849 122.889 121.223 -0.305 0.000 2.083 596 L HA -0.023 4.318 4.340 0.002 0.000 0.209 596 L C 1.902 178.675 176.870 -0.163 0.000 1.083 596 L CA 2.432 57.091 54.840 -0.302 0.000 0.752 596 L CB -0.888 40.890 42.059 -0.468 0.000 0.899 596 L HN 0.415 nan 8.230 nan 0.000 0.433 597 D N -1.128 119.193 120.400 -0.132 0.000 2.091 597 D HA -0.029 4.613 4.640 0.002 0.000 0.199 597 D C 1.739 177.999 176.300 -0.067 0.000 0.980 597 D CA 1.614 55.565 54.000 -0.082 0.000 0.831 597 D CB -0.088 40.673 40.800 -0.066 0.000 0.987 597 D HN 0.424 nan 8.370 nan 0.000 0.460 598 G N -0.321 108.439 108.800 -0.067 0.000 2.184 598 G HA2 -0.272 3.690 3.960 0.002 0.000 0.264 598 G HA3 -0.272 3.690 3.960 0.002 0.000 0.264 598 G C 0.476 175.353 174.900 -0.038 0.000 0.975 598 G CA 1.152 46.222 45.100 -0.051 0.000 0.642 598 G HN 0.784 nan 8.290 nan 0.000 0.536 599 T N -3.346 111.186 114.554 -0.036 0.000 2.912 599 T HA 0.804 5.156 4.350 0.002 0.000 0.288 599 T C 1.297 175.982 174.700 -0.024 0.000 1.030 599 T CA 0.284 62.368 62.100 -0.028 0.000 1.020 599 T CB 1.995 70.846 68.868 -0.027 0.000 1.056 599 T HN 1.314 nan 8.240 nan 0.000 0.480 600 A N 1.861 124.671 122.820 -0.018 0.000 2.121 600 A HA 0.015 4.337 4.320 0.002 0.000 0.218 600 A C 1.789 179.368 177.584 -0.009 0.000 1.154 600 A CA 1.141 53.170 52.037 -0.013 0.000 0.679 600 A CB -0.661 18.334 19.000 -0.008 0.000 0.795 600 A HN 0.931 nan 8.150 nan 0.000 0.458 601 N N -1.496 117.198 118.700 -0.010 0.000 2.200 601 N HA 0.043 4.784 4.740 0.002 0.000 0.224 601 N C -0.245 175.255 175.510 -0.017 0.000 1.179 601 N CA 0.264 53.310 53.050 -0.007 0.000 0.877 601 N CB -0.115 38.371 38.487 -0.002 0.000 1.072 601 N HN 0.360 nan 8.380 nan 0.000 0.519 602 K N 0.259 120.646 120.400 -0.023 0.000 3.071 602 K HA -0.156 4.166 4.320 0.002 0.000 0.265 602 K C 0.355 176.936 176.600 -0.031 0.000 1.060 602 K CA 0.826 57.095 56.287 -0.029 0.000 0.767 602 K CB -2.024 30.459 32.500 -0.028 0.000 1.241 602 K HN 0.535 nan 8.250 nan 0.000 0.486 603 S N -0.785 114.897 115.700 -0.030 0.000 2.558 603 S HA -0.032 4.440 4.470 0.002 0.000 0.217 603 S C 1.579 176.155 174.600 -0.039 0.000 0.975 603 S CA 0.541 58.721 58.200 -0.034 0.000 0.912 603 S CB 0.384 63.565 63.200 -0.031 0.000 0.776 603 S HN 0.451 nan 8.310 nan 0.000 0.526 604 K N 1.200 121.577 120.400 -0.038 0.000 2.067 604 K HA 0.252 4.574 4.320 0.002 0.000 0.203 604 K C 1.681 178.258 176.600 -0.037 0.000 1.048 604 K CA 0.838 57.102 56.287 -0.039 0.000 0.954 604 K CB -0.085 32.391 32.500 -0.039 0.000 0.737 604 K HN 0.370 nan 8.250 nan 0.000 0.444 605 L N -0.511 120.690 121.223 -0.037 0.000 2.515 605 L HA 0.295 4.637 4.340 0.002 0.000 0.223 605 L C 0.397 177.247 176.870 -0.032 0.000 1.079 605 L CA 0.123 54.944 54.840 -0.032 0.000 0.857 605 L CB 0.596 42.634 42.059 -0.035 0.000 1.050 605 L HN 0.424 nan 8.230 nan 0.000 0.476 606 G N -0.225 108.554 108.800 -0.036 0.000 3.055 606 G HA2 -0.038 3.923 3.960 0.002 0.000 0.686 606 G HA3 -0.038 3.923 3.960 0.002 0.000 0.686 606 G C 0.455 175.331 174.900 -0.040 0.000 1.087 606 G CA -0.340 44.737 45.100 -0.038 0.000 0.779 606 G HN 0.129 nan 8.290 nan 0.000 0.599 607 A N 1.861 124.657 122.820 -0.039 0.000 2.019 607 A HA -0.036 4.286 4.320 0.002 0.000 0.219 607 A C 2.195 179.749 177.584 -0.050 0.000 1.164 607 A CA 2.065 54.078 52.037 -0.040 0.000 0.644 607 A CB -0.341 18.638 19.000 -0.035 0.000 0.805 607 A HN 1.612 nan 8.150 nan 0.000 0.449 608 N N 0.198 118.865 118.700 -0.055 0.000 2.521 608 N HA 0.146 4.887 4.740 0.002 0.000 0.188 608 N C 1.127 176.592 175.510 -0.075 0.000 1.146 608 N CA 1.166 54.175 53.050 -0.068 0.000 0.893 608 N CB -0.200 38.243 38.487 -0.073 0.000 0.975 608 N HN 0.373 nan 8.380 nan 0.000 0.451 609 A N 0.719 123.500 122.820 -0.064 0.000 1.993 609 A HA 0.318 4.639 4.320 0.002 0.000 0.207 609 A C 2.199 179.746 177.584 -0.062 0.000 1.224 609 A CA -0.052 51.945 52.037 -0.067 0.000 0.749 609 A CB -0.132 18.838 19.000 -0.051 0.000 0.884 609 A HN 0.157 nan 8.150 nan 0.000 0.467 610 I N -0.443 120.097 120.570 -0.049 0.000 2.193 610 I HA -0.170 4.002 4.170 0.002 0.000 0.240 610 I C 2.390 178.478 176.117 -0.049 0.000 1.084 610 I CA 1.016 62.294 61.300 -0.036 0.000 1.365 610 I CB -0.277 37.708 38.000 -0.025 0.000 1.064 610 I HN 0.357 nan 8.210 nan 0.000 0.410 611 L N 1.496 122.681 121.223 -0.063 0.000 2.043 611 L HA -0.164 4.177 4.340 0.002 0.000 0.212 611 L C 2.353 179.153 176.870 -0.116 0.000 1.075 611 L CA 2.344 57.130 54.840 -0.089 0.000 0.752 611 L CB -1.221 40.781 42.059 -0.095 0.000 0.891 611 L HN 0.233 nan 8.230 nan 0.000 0.432 612 G N -1.255 107.480 108.800 -0.108 0.000 2.440 612 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 612 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 612 G C 1.515 176.347 174.900 -0.113 0.000 1.154 612 G CA 1.190 46.222 45.100 -0.112 0.000 0.767 612 G HN 0.365 nan 8.290 nan 0.000 0.552 613 V N 0.670 120.513 119.914 -0.118 0.000 2.358 613 V HA -0.167 3.955 4.120 0.002 0.000 0.246 613 V C 2.992 179.024 176.094 -0.103 0.000 1.047 613 V CA 2.136 64.337 62.300 -0.164 0.000 1.035 613 V CB -0.444 31.251 31.823 -0.213 0.000 0.658 613 V HN 0.485 nan 8.190 nan 0.000 0.452 614 S N -0.194 115.473 115.700 -0.056 0.000 2.359 614 S HA -0.162 4.310 4.470 0.002 0.000 0.224 614 S C 1.931 176.494 174.600 -0.062 0.000 1.035 614 S CA 1.834 60.023 58.200 -0.018 0.000 1.018 614 S CB -0.301 62.883 63.200 -0.028 0.000 0.876 614 S HN 0.509 nan 8.310 nan 0.000 0.448 615 L N 0.967 122.090 121.223 -0.167 0.000 2.044 615 L HA 0.011 4.352 4.340 0.002 0.000 0.205 615 L C 3.010 179.843 176.870 -0.063 0.000 1.075 615 L CA 1.151 55.826 54.840 -0.276 0.000 0.747 615 L CB -0.818 40.912 42.059 -0.548 0.000 0.903 615 L HN 0.402 nan 8.230 nan 0.000 0.435 616 A N 0.298 123.095 122.820 -0.038 0.000 1.940 616 A HA -0.203 4.119 4.320 0.002 0.000 0.219 616 A C 2.534 180.139 177.584 0.034 0.000 1.176 616 A CA 1.816 53.877 52.037 0.040 0.000 0.631 616 A CB -0.668 18.346 19.000 0.025 0.000 0.814 616 A HN 0.418 nan 8.150 nan 0.000 0.446 617 A N 0.332 123.159 122.820 0.012 0.000 1.902 617 A HA -0.105 4.217 4.320 0.002 0.000 0.217 617 A C 2.523 180.122 177.584 0.024 0.000 1.181 617 A CA 2.351 54.410 52.037 0.036 0.000 0.623 617 A CB -0.982 18.089 19.000 0.118 0.000 0.818 617 A HN 1.054 nan 8.150 nan 0.000 0.443 618 S N -0.087 115.672 115.700 0.098 0.000 2.383 618 S HA -0.173 4.298 4.470 0.002 0.000 0.227 618 S C 2.001 176.653 174.600 0.086 0.000 1.026 618 S CA 1.142 59.464 58.200 0.203 0.000 0.981 618 S CB -0.466 62.945 63.200 0.352 0.000 0.818 618 S HN 0.627 nan 8.310 nan 0.000 0.472 619 R N 1.423 121.948 120.500 0.042 0.000 2.075 619 R HA 0.132 4.473 4.340 0.002 0.000 0.232 619 R C 2.804 178.763 176.300 -0.567 0.000 1.126 619 R CA 1.212 57.269 56.100 -0.071 0.000 0.963 619 R CB -0.827 29.547 30.300 0.123 0.000 0.858 619 R HN 0.573 nan 8.270 nan 0.000 0.435 620 A N 1.492 123.850 122.820 -0.770 0.000 1.933 620 A HA -0.096 4.225 4.320 0.002 0.000 0.218 620 A C 2.389 179.547 177.584 -0.710 0.000 1.175 620 A CA 1.649 52.905 52.037 -1.301 0.000 0.628 620 A CB -0.529 18.127 19.000 -0.574 0.000 0.814 620 A HN 0.388 nan 8.150 nan 0.000 0.444 621 A N -0.094 122.450 122.820 -0.460 0.000 1.902 621 A HA 0.171 4.492 4.320 0.002 0.000 0.217 621 A C 2.506 179.718 177.584 -0.621 0.000 1.181 621 A CA 2.032 53.783 52.037 -0.478 0.000 0.623 621 A CB -1.017 17.698 19.000 -0.475 0.000 0.818 621 A HN 1.054 nan 8.150 nan 0.000 0.443 622 A N -0.168 122.272 122.820 -0.633 0.000 1.933 622 A HA 0.156 4.478 4.320 0.002 0.000 0.218 622 A C 2.477 179.899 177.584 -0.270 0.000 1.175 622 A CA 2.072 53.859 52.037 -0.417 0.000 0.628 622 A CB -0.935 17.946 19.000 -0.198 0.000 0.814 622 A HN 1.041 nan 8.150 nan 0.000 0.444 623 A N -0.507 122.131 122.820 -0.302 0.000 1.930 623 A HA -0.158 4.164 4.320 0.002 0.000 0.217 623 A C 2.031 179.547 177.584 -0.113 0.000 1.175 623 A CA 1.689 53.638 52.037 -0.147 0.000 0.627 623 A CB -0.496 18.455 19.000 -0.081 0.000 0.815 623 A HN 0.659 nan 8.150 nan 0.000 0.443 624 E N 0.134 120.225 120.200 -0.182 0.000 2.077 624 E HA -0.198 4.153 4.350 0.002 0.000 0.193 624 E C 1.573 178.116 176.600 -0.096 0.000 0.989 624 E CA 1.360 57.692 56.400 -0.113 0.000 0.800 624 E CB -0.084 29.537 29.700 -0.132 0.000 0.746 624 E HN 0.619 nan 8.360 nan 0.000 0.452 625 K N 0.353 120.671 120.400 -0.137 0.000 2.486 625 K HA -0.004 4.317 4.320 0.002 0.000 0.194 625 K C 0.341 176.902 176.600 -0.067 0.000 1.033 625 K CA 0.427 56.657 56.287 -0.094 0.000 1.004 625 K CB -0.221 32.214 32.500 -0.108 0.000 0.798 625 K HN 0.222 nan 8.250 nan 0.000 0.495 626 N N 0.627 119.285 118.700 -0.070 0.000 2.738 626 N HA -0.176 4.566 4.740 0.002 0.000 0.249 626 N C -1.087 174.391 175.510 -0.053 0.000 1.047 626 N CA 0.170 53.193 53.050 -0.045 0.000 0.707 626 N CB -0.717 37.756 38.487 -0.023 0.000 0.937 626 N HN 0.094 nan 8.380 nan 0.000 0.545 627 V N -3.028 116.837 119.914 -0.081 0.000 3.078 627 V HA 0.790 4.911 4.120 0.002 0.000 0.311 627 V C -2.502 173.491 176.094 -0.168 0.000 1.138 627 V CA -1.830 60.407 62.300 -0.105 0.000 1.007 627 V CB 1.716 33.491 31.823 -0.080 0.000 1.045 627 V HN -0.113 nan 8.190 nan 0.000 0.432 628 P HA 0.183 nan 4.420 nan 0.000 0.269 628 P C 0.675 177.719 177.300 -0.426 0.000 1.215 628 P CA -0.228 62.606 63.100 -0.442 0.000 0.780 628 P CB 0.620 31.771 31.700 -0.915 0.000 0.898 629 L N 3.708 124.772 121.223 -0.265 0.000 2.012 629 L HA -0.224 4.117 4.340 0.002 0.000 0.210 629 L C 2.172 178.959 176.870 -0.139 0.000 1.073 629 L CA 1.952 56.716 54.840 -0.126 0.000 0.748 629 L CB -1.745 40.274 42.059 -0.067 0.000 0.891 629 L HN 0.504 nan 8.230 nan 0.000 0.431 630 Y N -0.784 119.470 120.300 -0.076 0.000 2.256 630 Y HA -0.213 4.339 4.550 0.003 0.000 0.288 630 Y C 2.426 178.348 175.900 0.038 0.000 1.155 630 Y CA 1.559 59.617 58.100 -0.071 0.000 1.203 630 Y CB -1.193 37.190 38.460 -0.128 0.000 0.980 630 Y HN 0.202 nan 8.280 nan 0.000 0.530 631 K N 0.439 120.652 120.400 -0.311 0.000 2.025 631 K HA -0.231 4.090 4.320 0.002 0.000 0.207 631 K C 2.109 178.744 176.600 0.057 0.000 1.049 631 K CA 2.015 58.300 56.287 -0.004 0.000 0.933 631 K CB -0.956 31.442 32.500 -0.169 0.000 0.714 631 K HN 0.564 nan 8.250 nan 0.000 0.438 632 H N 0.164 119.184 119.070 -0.085 0.000 2.387 632 H HA 0.042 4.600 4.556 0.003 0.000 0.299 632 H C 1.646 176.978 175.328 0.007 0.000 1.090 632 H CA 2.068 58.093 56.048 -0.039 0.000 1.332 632 H CB -0.151 29.575 29.762 -0.061 0.000 1.386 632 H HN 0.206 nan 8.280 nan 0.000 0.516 633 L N -0.469 120.690 121.223 -0.107 0.000 2.141 633 L HA -0.068 4.274 4.340 0.002 0.000 0.209 633 L C 2.762 179.600 176.870 -0.052 0.000 1.094 633 L CA 0.842 55.612 54.840 -0.118 0.000 0.763 633 L CB -0.610 41.420 42.059 -0.048 0.000 0.908 633 L HN 0.409 nan 8.230 nan 0.000 0.437 634 A N -0.039 122.799 122.820 0.029 0.000 1.898 634 A HA -0.195 4.126 4.320 0.002 0.000 0.216 634 A C 1.916 179.492 177.584 -0.013 0.000 1.181 634 A CA 1.701 53.767 52.037 0.049 0.000 0.620 634 A CB -0.381 18.697 19.000 0.130 0.000 0.819 634 A HN 0.320 nan 8.150 nan 0.000 0.442 635 D N 0.319 120.698 120.400 -0.035 0.000 2.097 635 D HA -0.123 4.519 4.640 0.002 0.000 0.195 635 D C 1.952 178.204 176.300 -0.079 0.000 0.989 635 D CA 1.091 55.065 54.000 -0.044 0.000 0.827 635 D CB -0.424 40.372 40.800 -0.007 0.000 0.966 635 D HN 0.438 nan 8.370 nan 0.000 0.456 636 L N 0.941 122.060 121.223 -0.173 0.000 2.131 636 L HA -0.145 4.197 4.340 0.002 0.000 0.210 636 L C 2.213 179.049 176.870 -0.056 0.000 1.092 636 L CA 1.369 56.125 54.840 -0.140 0.000 0.759 636 L CB -0.396 41.533 42.059 -0.217 0.000 0.903 636 L HN 0.073 nan 8.230 nan 0.000 0.435 637 S N -1.770 113.910 115.700 -0.035 0.000 2.556 637 S HA 0.062 4.534 4.470 0.002 0.000 0.216 637 S C 0.759 175.363 174.600 0.006 0.000 0.970 637 S CA -0.406 57.799 58.200 0.008 0.000 0.912 637 S CB 0.019 63.246 63.200 0.045 0.000 0.790 637 S HN 0.321 nan 8.310 nan 0.000 0.504 638 K N 1.098 121.489 120.400 -0.015 0.000 3.071 638 K HA -0.121 4.200 4.320 0.002 0.000 0.265 638 K C -0.678 175.903 176.600 -0.032 0.000 1.060 638 K CA 0.551 56.825 56.287 -0.022 0.000 0.767 638 K CB -2.332 30.158 32.500 -0.016 0.000 1.241 638 K HN 0.454 nan 8.250 nan 0.000 0.486 639 S N 0.718 116.397 115.700 -0.035 0.000 2.610 639 S HA 0.207 4.679 4.470 0.002 0.000 0.273 639 S C 0.275 174.810 174.600 -0.110 0.000 1.274 639 S CA -0.920 57.242 58.200 -0.065 0.000 1.023 639 S CB 1.666 64.845 63.200 -0.035 0.000 0.962 639 S HN 0.252 nan 8.310 nan 0.000 0.523 640 K N 1.001 121.315 120.400 -0.143 0.000 2.401 640 K HA 0.111 4.433 4.320 0.002 0.000 0.278 640 K C 0.583 177.006 176.600 -0.295 0.000 1.018 640 K CA 0.203 56.384 56.287 -0.177 0.000 0.981 640 K CB 0.293 32.698 32.500 -0.158 0.000 0.933 640 K HN 0.785 nan 8.250 nan 0.000 0.477 641 T N -1.194 113.138 114.554 -0.370 0.000 3.200 641 T HA 0.102 4.454 4.350 0.002 0.000 0.284 641 T C -0.356 174.034 174.700 -0.518 0.000 1.009 641 T CA -0.422 61.218 62.100 -0.766 0.000 0.907 641 T CB -0.060 68.401 68.868 -0.679 0.000 1.120 641 T HN 0.369 nan 8.240 nan 0.000 0.534 642 S N 1.781 117.322 115.700 -0.265 0.000 2.389 642 S HA 0.601 5.073 4.470 0.002 0.000 0.201 642 S C -2.947 171.602 174.600 -0.085 0.000 1.422 642 S CA -0.975 57.149 58.200 -0.126 0.000 1.216 642 S CB 1.440 64.592 63.200 -0.080 0.000 1.130 642 S HN 0.300 nan 8.310 nan 0.000 0.465 643 P HA 0.506 nan 4.420 nan 0.000 0.286 643 P C -0.893 176.371 177.300 -0.059 0.000 1.292 643 P CA -0.723 62.360 63.100 -0.028 0.000 0.842 643 P CB 0.888 32.611 31.700 0.039 0.000 1.207 644 Y N -1.039 119.258 120.300 -0.006 0.000 2.299 644 Y HA 0.298 4.849 4.550 0.002 0.000 0.335 644 Y C 0.715 176.599 175.900 -0.026 0.000 1.287 644 Y CA 0.153 58.240 58.100 -0.022 0.000 1.424 644 Y CB 0.736 39.168 38.460 -0.047 0.000 1.326 644 Y HN -0.057 nan 8.280 nan 0.000 0.567 645 V N 3.907 123.912 119.914 0.152 0.000 2.483 645 V HA 0.232 4.353 4.120 0.002 0.000 0.297 645 V C -0.603 175.532 176.094 0.068 0.000 1.027 645 V CA -0.993 61.356 62.300 0.081 0.000 0.855 645 V CB 1.458 33.300 31.823 0.032 0.000 0.995 645 V HN 0.465 nan 8.190 nan 0.000 0.424 646 L N 7.411 128.692 121.223 0.096 0.000 2.350 646 L HA 0.521 4.863 4.340 0.002 0.000 0.275 646 L C -2.043 174.936 176.870 0.181 0.000 1.099 646 L CA -1.481 53.422 54.840 0.105 0.000 0.808 646 L CB 1.885 44.073 42.059 0.216 0.000 1.149 646 L HN 0.427 nan 8.230 nan 0.000 0.442 647 P HA 0.160 nan 4.420 nan 0.000 0.281 647 P C -0.601 176.958 177.300 0.433 0.000 1.249 647 P CA -0.457 62.775 63.100 0.220 0.000 0.810 647 P CB 1.614 33.411 31.700 0.163 0.000 1.008 648 V N 4.675 124.757 119.914 0.279 0.000 2.530 648 V HA 0.199 4.320 4.120 0.002 0.000 0.282 648 V C -1.683 174.586 176.094 0.293 0.000 1.048 648 V CA -1.451 61.029 62.300 0.300 0.000 0.997 648 V CB 0.712 32.570 31.823 0.058 0.000 0.987 648 V HN 0.597 nan 8.190 nan 0.000 0.477 649 P HA 0.315 nan 4.420 nan 0.000 0.292 649 P C -1.104 176.182 177.300 -0.024 0.000 1.287 649 P CA -0.417 62.785 63.100 0.170 0.000 0.800 649 P CB 0.749 32.531 31.700 0.136 0.000 0.945 650 F N 3.369 123.287 119.950 -0.053 0.000 2.335 650 F HA 0.311 4.839 4.527 0.002 0.000 0.365 650 F C 0.619 176.367 175.800 -0.087 0.000 1.122 650 F CA -0.392 57.553 58.000 -0.091 0.000 1.151 650 F CB 0.578 39.516 39.000 -0.102 0.000 1.282 650 F HN 0.045 nan 8.300 nan 0.000 0.513 651 L N 3.876 125.082 121.223 -0.028 0.000 2.261 651 L HA 0.267 4.609 4.340 0.002 0.000 0.289 651 L C 0.648 177.525 176.870 0.012 0.000 1.059 651 L CA -0.253 54.565 54.840 -0.036 0.000 0.816 651 L CB 0.557 42.560 42.059 -0.095 0.000 1.191 651 L HN 0.545 nan 8.230 nan 0.000 0.431 652 N N 2.976 121.698 118.700 0.037 0.000 2.549 652 N HA 0.066 4.807 4.740 0.002 0.000 0.267 652 N C 1.017 176.585 175.510 0.097 0.000 1.182 652 N CA -0.405 52.693 53.050 0.079 0.000 1.019 652 N CB 0.800 39.345 38.487 0.096 0.000 1.380 652 N HN 0.628 nan 8.380 nan 0.000 0.505 653 V N 1.784 121.774 119.914 0.127 0.000 3.406 653 V HA 0.248 4.370 4.120 0.002 0.000 0.263 653 V C 0.500 176.704 176.094 0.183 0.000 1.172 653 V CA 0.444 62.869 62.300 0.208 0.000 1.140 653 V CB -0.416 31.552 31.823 0.241 0.000 0.784 653 V HN 0.471 nan 8.190 nan 0.000 0.467 654 L N 1.128 122.446 121.223 0.158 0.000 2.482 654 L HA 0.632 4.973 4.340 0.002 0.000 0.263 654 L C -1.409 175.567 176.870 0.177 0.000 0.957 654 L CA -0.412 54.490 54.840 0.103 0.000 0.836 654 L CB 2.191 44.241 42.059 -0.016 0.000 1.324 654 L HN 0.112 nan 8.230 nan 0.000 0.406 655 N N 2.575 121.346 118.700 0.118 0.000 2.417 655 N HA 0.758 5.499 4.740 0.002 0.000 0.300 655 N C -0.423 175.178 175.510 0.152 0.000 1.102 655 N CA -0.209 52.938 53.050 0.161 0.000 0.886 655 N CB 2.239 40.817 38.487 0.151 0.000 1.203 655 N HN 0.821 nan 8.380 nan 0.000 0.496 656 G N -1.474 107.466 108.800 0.233 0.000 2.975 656 G HA2 0.647 4.609 3.960 0.002 0.000 0.291 656 G HA3 0.647 4.609 3.960 0.002 0.000 0.291 656 G C 0.091 175.144 174.900 0.255 0.000 1.334 656 G CA -0.042 45.191 45.100 0.222 0.000 0.843 656 G HN 0.725 nan 8.290 nan 0.000 0.548 657 G N -0.372 108.591 108.800 0.272 0.000 2.564 657 G HA2 -0.083 3.879 3.960 0.002 0.000 0.273 657 G HA3 -0.083 3.879 3.960 0.002 0.000 0.273 657 G C 1.665 176.750 174.900 0.308 0.000 1.242 657 G CA 1.467 46.810 45.100 0.404 0.000 0.951 657 G HN 2.110 nan 8.290 nan 0.000 0.564 658 S N -0.881 115.088 115.700 0.447 0.000 2.500 658 S HA -0.052 4.419 4.470 0.002 0.000 0.239 658 S C 1.430 176.112 174.600 0.135 0.000 0.989 658 S CA 1.981 60.330 58.200 0.248 0.000 0.951 658 S CB -0.174 63.210 63.200 0.307 0.000 0.759 658 S HN 0.780 nan 8.310 nan 0.000 0.523 659 H N 2.036 121.171 119.070 0.108 0.000 2.610 659 H HA 0.743 5.300 4.556 0.002 0.000 0.302 659 H C 0.474 175.830 175.328 0.047 0.000 1.063 659 H CA 0.374 56.467 56.048 0.074 0.000 1.159 659 H CB -0.189 29.625 29.762 0.086 0.000 1.427 659 H HN 0.633 nan 8.280 nan 0.000 0.553 660 A N -1.390 121.486 122.820 0.093 0.000 2.522 660 A HA 0.531 4.853 4.320 0.002 0.000 0.294 660 A C 0.538 178.115 177.584 -0.011 0.000 1.001 660 A CA -0.423 51.635 52.037 0.034 0.000 0.642 660 A CB -0.140 18.882 19.000 0.037 0.000 1.326 660 A HN 0.358 nan 8.150 nan 0.000 0.435 661 G N -0.261 108.520 108.800 -0.030 0.000 2.514 661 G HA2 0.680 4.642 3.960 0.002 0.000 0.245 661 G HA3 0.680 4.642 3.960 0.002 0.000 0.245 661 G C 1.164 176.033 174.900 -0.052 0.000 1.488 661 G CA 0.611 45.684 45.100 -0.044 0.000 1.063 661 G HN 2.674 nan 8.290 nan 0.000 0.557 662 G N -2.217 106.555 108.800 -0.047 0.000 2.894 662 G HA2 0.265 4.226 3.960 0.002 0.000 0.247 662 G HA3 0.265 4.226 3.960 0.002 0.000 0.247 662 G C 0.941 175.805 174.900 -0.060 0.000 1.442 662 G CA 0.548 45.622 45.100 -0.043 0.000 0.897 662 G HN 1.755 nan 8.290 nan 0.000 0.550 663 A N -0.690 122.102 122.820 -0.048 0.000 2.238 663 A HA 0.549 4.870 4.320 0.002 0.000 0.210 663 A C 1.408 178.968 177.584 -0.040 0.000 1.179 663 A CA 1.154 53.155 52.037 -0.059 0.000 0.827 663 A CB 0.020 19.000 19.000 -0.034 0.000 0.856 663 A HN 1.931 nan 8.150 nan 0.000 0.488 664 L N 0.756 121.969 121.223 -0.017 0.000 2.700 664 L HA 0.125 4.467 4.340 0.002 0.000 0.276 664 L C 1.313 178.242 176.870 0.098 0.000 1.200 664 L CA 0.556 55.414 54.840 0.029 0.000 0.951 664 L CB 0.041 42.109 42.059 0.016 0.000 1.226 664 L HN 0.270 nan 8.230 nan 0.000 0.489 665 A N 6.101 128.980 122.820 0.098 0.000 1.878 665 A HA 0.149 4.471 4.320 0.002 0.000 0.213 665 A C 0.977 178.724 177.584 0.272 0.000 1.192 665 A CA 0.225 52.373 52.037 0.185 0.000 0.619 665 A CB -0.462 18.354 19.000 -0.307 0.000 0.837 665 A HN 0.662 nan 8.150 nan 0.000 0.446 666 L N 0.603 121.952 121.223 0.210 0.000 2.525 666 L HA -0.054 4.287 4.340 0.002 0.000 0.278 666 L C 1.540 178.563 176.870 0.254 0.000 1.218 666 L CA 0.089 55.058 54.840 0.216 0.000 0.878 666 L CB 0.290 42.424 42.059 0.124 0.000 1.127 666 L HN 0.591 nan 8.230 nan 0.000 0.492 667 Q N 2.360 122.231 119.800 0.118 0.000 2.084 667 Q HA 0.016 4.357 4.340 0.002 0.000 0.194 667 Q C 0.005 176.026 176.000 0.035 0.000 0.969 667 Q CA 0.860 56.717 55.803 0.090 0.000 0.829 667 Q CB 0.458 29.199 28.738 0.005 0.000 0.904 667 Q HN 0.651 nan 8.270 nan 0.000 0.464 668 Q N -0.007 119.714 119.800 -0.132 0.000 2.316 668 Q HA 0.370 4.712 4.340 0.002 0.000 0.264 668 Q C -1.564 174.242 176.000 -0.323 0.000 0.987 668 Q CA -0.428 55.314 55.803 -0.101 0.000 0.852 668 Q CB 1.745 30.428 28.738 -0.091 0.000 1.287 668 Q HN 0.138 nan 8.270 nan 0.000 0.448 669 F N 2.654 122.596 119.950 -0.013 0.000 2.434 669 F HA 0.444 4.973 4.527 0.002 0.000 0.355 669 F C -0.156 175.643 175.800 -0.001 0.000 1.115 669 F CA -0.516 57.472 58.000 -0.020 0.000 1.010 669 F CB 1.036 40.011 39.000 -0.041 0.000 1.234 669 F HN 0.303 nan 8.300 nan 0.000 0.439 670 M N 5.017 124.665 119.600 0.081 0.000 2.537 670 M HA 0.629 5.110 4.480 0.002 0.000 0.324 670 M C -0.430 175.879 176.300 0.015 0.000 1.187 670 M CA -0.934 54.410 55.300 0.073 0.000 0.993 670 M CB 2.363 35.036 32.600 0.122 0.000 1.666 670 M HN 0.439 nan 8.290 nan 0.000 0.461 671 I N -0.285 120.258 120.570 -0.046 0.000 2.525 671 I HA 0.939 5.110 4.170 0.002 0.000 0.301 671 I C -0.744 175.186 176.117 -0.311 0.000 0.992 671 I CA -0.859 60.364 61.300 -0.128 0.000 1.162 671 I CB 1.857 39.812 38.000 -0.075 0.000 1.332 671 I HN 0.716 nan 8.210 nan 0.000 0.458 672 A N 5.395 127.946 122.820 -0.449 0.000 2.457 672 A HA 0.705 5.026 4.320 0.002 0.000 0.283 672 A C -2.708 174.626 177.584 -0.417 0.000 1.166 672 A CA -1.465 50.138 52.037 -0.724 0.000 0.740 672 A CB 0.873 18.944 19.000 -1.549 0.000 1.181 672 A HN 0.587 nan 8.150 nan 0.000 0.446 673 P HA 0.099 nan 4.420 nan 0.000 0.230 673 P C 1.225 178.519 177.300 -0.010 0.000 1.791 673 P CA 0.259 63.267 63.100 -0.152 0.000 1.020 673 P CB 0.023 31.608 31.700 -0.192 0.000 1.977 674 T N -2.957 111.568 114.554 -0.048 0.000 2.962 674 T HA -0.087 4.264 4.350 0.002 0.000 0.270 674 T C 1.972 176.765 174.700 0.155 0.000 1.088 674 T CA 1.256 63.392 62.100 0.060 0.000 1.127 674 T CB -0.761 68.128 68.868 0.036 0.000 0.883 674 T HN 0.243 nan 8.240 nan 0.000 0.493 675 G N 1.019 109.876 108.800 0.096 0.000 2.744 675 G HA2 0.441 4.403 3.960 0.002 0.000 0.211 675 G HA3 0.441 4.403 3.960 0.002 0.000 0.211 675 G C 0.664 175.629 174.900 0.110 0.000 1.143 675 G CA 0.079 45.238 45.100 0.098 0.000 0.788 675 G HN 0.855 nan 8.290 nan 0.000 0.534 676 A N 0.088 122.979 122.820 0.119 0.000 2.406 676 A HA 0.537 4.858 4.320 0.002 0.000 0.243 676 A C 1.307 178.946 177.584 0.092 0.000 1.082 676 A CA -0.097 51.932 52.037 -0.014 0.000 0.786 676 A CB 0.637 19.477 19.000 -0.267 0.000 1.029 676 A HN 0.091 nan 8.150 nan 0.000 0.495 677 K N -0.208 120.168 120.400 -0.039 0.000 2.352 677 K HA 0.118 4.440 4.320 0.002 0.000 0.194 677 K C 0.572 177.163 176.600 -0.015 0.000 1.038 677 K CA 1.246 57.574 56.287 0.067 0.000 1.023 677 K CB -0.043 32.478 32.500 0.036 0.000 0.840 677 K HN 0.936 nan 8.250 nan 0.000 0.519 678 T N -3.693 110.630 114.554 -0.386 0.000 2.841 678 T HA 0.347 4.698 4.350 0.002 0.000 0.296 678 T C 0.525 174.644 174.700 -0.969 0.000 1.166 678 T CA -0.854 60.984 62.100 -0.436 0.000 1.007 678 T CB 0.807 69.569 68.868 -0.176 0.000 1.253 678 T HN -0.072 nan 8.240 nan 0.000 0.511 679 F N 1.464 121.013 119.950 -0.667 0.000 2.186 679 F HA 0.220 4.749 4.527 0.003 0.000 0.299 679 F C 2.492 178.085 175.800 -0.345 0.000 1.090 679 F CA 1.617 59.306 58.000 -0.518 0.000 1.307 679 F CB -0.666 38.272 39.000 -0.103 0.000 1.019 679 F HN 0.775 nan 8.300 nan 0.000 0.489 680 A N -0.038 122.651 122.820 -0.218 0.000 1.933 680 A HA -0.232 4.090 4.320 0.002 0.000 0.218 680 A C 2.255 179.643 177.584 -0.328 0.000 1.175 680 A CA 1.824 53.731 52.037 -0.217 0.000 0.628 680 A CB -0.937 18.025 19.000 -0.064 0.000 0.814 680 A HN 0.586 nan 8.150 nan 0.000 0.444 681 E N -0.169 119.820 120.200 -0.351 0.000 2.072 681 E HA -0.067 4.285 4.350 0.002 0.000 0.190 681 E C 2.164 178.521 176.600 -0.406 0.000 0.982 681 E CA 0.837 57.049 56.400 -0.314 0.000 0.803 681 E CB -0.228 29.311 29.700 -0.268 0.000 0.755 681 E HN 0.519 nan 8.360 nan 0.000 0.453 682 A N 1.253 123.724 122.820 -0.583 0.000 1.908 682 A HA -0.186 4.135 4.320 0.002 0.000 0.218 682 A C 2.125 179.402 177.584 -0.511 0.000 1.181 682 A CA 1.297 53.010 52.037 -0.539 0.000 0.627 682 A CB -0.646 17.989 19.000 -0.608 0.000 0.818 682 A HN 0.373 nan 8.150 nan 0.000 0.445 683 L N -0.115 120.707 121.223 -0.668 0.000 2.056 683 L HA -0.086 4.256 4.340 0.002 0.000 0.207 683 L C 2.467 179.150 176.870 -0.311 0.000 1.078 683 L CA 2.359 56.888 54.840 -0.518 0.000 0.749 683 L CB -0.717 40.990 42.059 -0.586 0.000 0.901 683 L HN 0.519 nan 8.230 nan 0.000 0.433 684 R N -0.305 120.032 120.500 -0.271 0.000 2.070 684 R HA -0.172 4.170 4.340 0.002 0.000 0.233 684 R C 2.349 178.545 176.300 -0.173 0.000 1.137 684 R CA 2.195 58.197 56.100 -0.164 0.000 0.945 684 R CB -0.470 29.755 30.300 -0.125 0.000 0.845 684 R HN 0.434 nan 8.270 nan 0.000 0.430 685 I N 0.503 120.904 120.570 -0.282 0.000 2.163 685 I HA -0.224 3.947 4.170 0.002 0.000 0.243 685 I C 2.489 178.422 176.117 -0.306 0.000 1.085 685 I CA 1.618 62.646 61.300 -0.454 0.000 1.347 685 I CB -0.723 36.888 38.000 -0.648 0.000 1.044 685 I HN 0.500 nan 8.210 nan 0.000 0.408 686 G N 0.459 109.100 108.800 -0.264 0.000 2.418 686 G HA2 -0.297 3.665 3.960 0.002 0.000 0.217 686 G HA3 -0.297 3.665 3.960 0.002 0.000 0.217 686 G C 1.800 176.617 174.900 -0.139 0.000 1.158 686 G CA 1.121 46.105 45.100 -0.193 0.000 0.771 686 G HN 0.519 nan 8.290 nan 0.000 0.545 687 S N 0.524 116.130 115.700 -0.156 0.000 2.383 687 S HA -0.058 4.413 4.470 0.002 0.000 0.227 687 S C 1.990 176.495 174.600 -0.158 0.000 1.026 687 S CA 1.655 59.742 58.200 -0.187 0.000 0.981 687 S CB -0.304 62.830 63.200 -0.110 0.000 0.818 687 S HN 0.565 nan 8.310 nan 0.000 0.472 688 E N 0.788 120.989 120.200 0.001 0.000 2.072 688 E HA -0.051 4.301 4.350 0.002 0.000 0.191 688 E C 2.169 178.834 176.600 0.108 0.000 0.985 688 E CA 1.254 57.728 56.400 0.124 0.000 0.801 688 E CB -0.326 29.496 29.700 0.203 0.000 0.750 688 E HN 0.406 nan 8.360 nan 0.000 0.452 689 V N 0.807 120.774 119.914 0.087 0.000 2.343 689 V HA -0.275 3.846 4.120 0.002 0.000 0.247 689 V C 2.050 178.176 176.094 0.053 0.000 1.051 689 V CA 1.855 64.206 62.300 0.085 0.000 1.036 689 V CB -0.573 31.288 31.823 0.063 0.000 0.654 689 V HN 0.323 nan 8.190 nan 0.000 0.451 690 Y N 1.123 121.354 120.300 -0.115 0.000 2.128 690 Y HA -0.299 4.253 4.550 0.003 0.000 0.284 690 Y C 2.554 178.403 175.900 -0.084 0.000 1.154 690 Y CA 2.217 60.232 58.100 -0.142 0.000 1.149 690 Y CB -0.581 37.727 38.460 -0.253 0.000 0.976 690 Y HN 0.429 nan 8.280 nan 0.000 0.505 691 H N -0.884 118.179 119.070 -0.012 0.000 2.389 691 H HA -0.140 4.417 4.556 0.002 0.000 0.299 691 H C 2.091 177.353 175.328 -0.110 0.000 1.081 691 H CA 1.044 57.032 56.048 -0.100 0.000 1.345 691 H CB -0.062 29.715 29.762 0.025 0.000 1.393 691 H HN 0.377 nan 8.280 nan 0.000 0.520 692 N N 0.629 119.363 118.700 0.057 0.000 2.188 692 N HA -0.129 4.613 4.740 0.002 0.000 0.184 692 N C 1.966 177.459 175.510 -0.029 0.000 1.018 692 N CA 0.704 53.766 53.050 0.020 0.000 0.858 692 N CB -0.109 38.398 38.487 0.032 0.000 0.989 692 N HN 0.219 nan 8.380 nan 0.000 0.426 693 L N 2.142 123.322 121.223 -0.072 0.000 2.017 693 L HA -0.116 4.225 4.340 0.002 0.000 0.208 693 L C 2.068 178.857 176.870 -0.135 0.000 1.073 693 L CA 1.759 56.542 54.840 -0.095 0.000 0.745 693 L CB -0.485 41.507 42.059 -0.112 0.000 0.894 693 L HN -0.044 nan 8.230 nan 0.000 0.432 694 K N -0.483 119.766 120.400 -0.253 0.000 2.032 694 K HA -0.176 4.145 4.320 0.002 0.000 0.209 694 K C 2.203 178.753 176.600 -0.084 0.000 1.048 694 K CA 1.853 58.013 56.287 -0.212 0.000 0.927 694 K CB -0.318 32.011 32.500 -0.286 0.000 0.712 694 K HN 0.644 nan 8.250 nan 0.000 0.441 695 S N 1.360 117.026 115.700 -0.056 0.000 2.356 695 S HA -0.138 4.334 4.470 0.002 0.000 0.223 695 S C 2.083 176.678 174.600 -0.008 0.000 1.032 695 S CA 0.969 59.155 58.200 -0.023 0.000 1.005 695 S CB -0.670 62.522 63.200 -0.015 0.000 0.867 695 S HN 0.191 nan 8.310 nan 0.000 0.449 696 L N 1.252 122.471 121.223 -0.006 0.000 2.046 696 L HA -0.098 4.243 4.340 0.002 0.000 0.208 696 L C 3.036 179.940 176.870 0.057 0.000 1.077 696 L CA 1.666 56.514 54.840 0.013 0.000 0.747 696 L CB -1.263 40.804 42.059 0.014 0.000 0.896 696 L HN 0.389 nan 8.230 nan 0.000 0.432 697 T N -0.572 114.027 114.554 0.075 0.000 2.708 697 T HA -0.202 4.149 4.350 0.002 0.000 0.266 697 T C 1.919 176.740 174.700 0.202 0.000 1.037 697 T CA 1.269 63.484 62.100 0.191 0.000 1.146 697 T CB -0.085 68.810 68.868 0.045 0.000 0.865 697 T HN 0.263 nan 8.240 nan 0.000 0.435 698 K N 0.808 121.257 120.400 0.080 0.000 2.097 698 K HA -0.055 4.267 4.320 0.002 0.000 0.206 698 K C 2.414 179.038 176.600 0.040 0.000 1.049 698 K CA 0.964 57.286 56.287 0.059 0.000 0.933 698 K CB -0.085 32.428 32.500 0.022 0.000 0.717 698 K HN 0.232 nan 8.250 nan 0.000 0.442 699 K N 1.152 121.562 120.400 0.017 0.000 2.097 699 K HA -0.131 4.190 4.320 0.002 0.000 0.205 699 K C 1.922 178.486 176.600 -0.060 0.000 1.050 699 K CA 1.237 57.513 56.287 -0.018 0.000 0.938 699 K CB 0.164 32.650 32.500 -0.023 0.000 0.718 699 K HN 0.061 nan 8.250 nan 0.000 0.442 700 R N -1.294 119.148 120.500 -0.097 0.000 2.112 700 R HA -0.017 4.325 4.340 0.002 0.000 0.216 700 R C 1.384 177.412 176.300 -0.453 0.000 1.080 700 R CA 0.995 56.902 56.100 -0.320 0.000 0.996 700 R CB 0.091 30.089 30.300 -0.504 0.000 0.902 700 R HN 0.254 nan 8.270 nan 0.000 0.449 701 Y N -0.476 119.808 120.300 -0.026 0.000 2.430 701 Y HA 0.360 4.911 4.550 0.002 0.000 0.248 701 Y C 0.976 176.865 175.900 -0.019 0.000 1.108 701 Y CA 0.222 58.307 58.100 -0.024 0.000 1.264 701 Y CB 1.260 39.703 38.460 -0.028 0.000 1.172 701 Y HN 0.184 nan 8.280 nan 0.000 0.520 702 G N 0.262 109.124 108.800 0.105 0.000 2.603 702 G HA2 0.037 3.998 3.960 0.002 0.000 0.686 702 G HA3 0.037 3.998 3.960 0.002 0.000 0.686 702 G C 0.707 175.642 174.900 0.057 0.000 1.286 702 G CA -0.460 44.676 45.100 0.060 0.000 0.871 702 G HN 0.394 nan 8.290 nan 0.000 0.568 703 A N 0.114 122.954 122.820 0.034 0.000 1.908 703 A HA 0.076 4.397 4.320 0.002 0.000 0.218 703 A C 2.965 180.565 177.584 0.028 0.000 1.181 703 A CA 3.592 55.645 52.037 0.026 0.000 0.627 703 A CB -1.185 17.826 19.000 0.018 0.000 0.818 703 A HN 2.498 nan 8.150 nan 0.000 0.445 704 S N 0.721 116.438 115.700 0.029 0.000 2.380 704 S HA -0.236 4.235 4.470 0.002 0.000 0.229 704 S C 2.120 176.732 174.600 0.019 0.000 1.050 704 S CA 2.039 60.254 58.200 0.024 0.000 1.100 704 S CB -1.179 62.036 63.200 0.025 0.000 0.984 704 S HN 1.230 nan 8.310 nan 0.000 0.434 705 A N 1.939 124.774 122.820 0.024 0.000 2.024 705 A HA 0.163 4.484 4.320 0.002 0.000 0.220 705 A C 2.408 179.984 177.584 -0.014 0.000 1.164 705 A CA 1.685 53.715 52.037 -0.012 0.000 0.643 705 A CB -1.787 17.205 19.000 -0.012 0.000 0.806 705 A HN 0.764 nan 8.150 nan 0.000 0.451 706 G N -0.085 108.721 108.800 0.009 0.000 2.448 706 G HA2 -0.183 3.778 3.960 0.002 0.000 0.219 706 G HA3 -0.183 3.778 3.960 0.002 0.000 0.219 706 G C 0.741 175.650 174.900 0.014 0.000 1.127 706 G CA 0.490 45.591 45.100 0.002 0.000 0.766 706 G HN 0.705 nan 8.290 nan 0.000 0.552 707 N N -0.534 118.179 118.700 0.023 0.000 2.307 707 N HA 0.310 5.052 4.740 0.002 0.000 0.230 707 N C -0.004 175.538 175.510 0.054 0.000 1.297 707 N CA 0.133 53.207 53.050 0.039 0.000 0.884 707 N CB 1.129 39.636 38.487 0.032 0.000 1.115 707 N HN 0.176 nan 8.380 nan 0.000 0.436 708 V N -1.482 118.478 119.914 0.077 0.000 2.732 708 V HA 0.783 4.905 4.120 0.002 0.000 0.310 708 V C 0.768 176.917 176.094 0.091 0.000 1.053 708 V CA -0.822 61.539 62.300 0.102 0.000 0.957 708 V CB 1.162 33.070 31.823 0.142 0.000 1.018 708 V HN 0.646 nan 8.190 nan 0.000 0.452 709 G N 1.233 110.097 108.800 0.107 0.000 2.563 709 G HA2 0.292 4.253 3.960 0.002 0.000 0.283 709 G HA3 0.292 4.253 3.960 0.002 0.000 0.283 709 G C 0.219 175.190 174.900 0.119 0.000 1.309 709 G CA 0.037 45.208 45.100 0.118 0.000 1.022 709 G HN 0.796 nan 8.290 nan 0.000 0.501 710 D N -0.400 120.083 120.400 0.139 0.000 2.190 710 D HA -0.092 4.549 4.640 0.002 0.000 0.200 710 D C 1.821 178.179 176.300 0.098 0.000 0.992 710 D CA 1.227 55.294 54.000 0.112 0.000 0.854 710 D CB 0.199 41.077 40.800 0.129 0.000 0.936 710 D HN 0.626 nan 8.370 nan 0.000 0.462 711 E N -1.098 119.169 120.200 0.112 0.000 2.465 711 E HA 0.291 4.643 4.350 0.002 0.000 0.195 711 E C 1.100 177.759 176.600 0.098 0.000 1.028 711 E CA 0.207 56.677 56.400 0.116 0.000 0.899 711 E CB 0.755 30.542 29.700 0.146 0.000 1.032 711 E HN 0.274 nan 8.360 nan 0.000 0.468 712 G N 0.918 109.774 108.800 0.093 0.000 2.234 712 G HA2 -0.241 3.721 3.960 0.002 0.000 0.235 712 G HA3 -0.241 3.721 3.960 0.002 0.000 0.235 712 G C 0.609 175.603 174.900 0.156 0.000 0.997 712 G CA -0.298 44.848 45.100 0.076 0.000 0.623 712 G HN 0.474 nan 8.290 nan 0.000 0.514 713 G N -0.201 108.699 108.800 0.167 0.000 2.572 713 G HA2 0.661 4.623 3.960 0.002 0.000 0.261 713 G HA3 0.661 4.623 3.960 0.002 0.000 0.261 713 G C 0.662 175.675 174.900 0.188 0.000 1.197 713 G CA 0.390 45.635 45.100 0.242 0.000 0.870 713 G HN 1.521 nan 8.290 nan 0.000 0.548 714 V N -1.781 118.215 119.914 0.138 0.000 3.003 714 V HA 0.683 4.805 4.120 0.002 0.000 0.305 714 V C 0.613 176.710 176.094 0.004 0.000 1.078 714 V CA -0.234 62.087 62.300 0.036 0.000 1.083 714 V CB 1.292 33.088 31.823 -0.046 0.000 1.039 714 V HN 1.389 nan 8.190 nan 0.000 0.481 715 A N 3.637 126.439 122.820 -0.029 0.000 3.370 715 A HA 0.648 4.969 4.320 0.002 0.000 0.295 715 A C -2.032 175.485 177.584 -0.112 0.000 1.030 715 A CA -1.068 50.942 52.037 -0.045 0.000 0.883 715 A CB -0.046 18.968 19.000 0.023 0.000 1.191 715 A HN 0.816 nan 8.150 nan 0.000 0.507 716 P HA 0.144 nan 4.420 nan 0.000 0.276 716 P C -0.528 176.597 177.300 -0.292 0.000 1.261 716 P CA -0.424 62.461 63.100 -0.359 0.000 0.800 716 P CB 0.659 31.844 31.700 -0.859 0.000 1.066 717 N N 0.540 119.118 118.700 -0.202 0.000 2.466 717 N HA 0.196 4.937 4.740 0.002 0.000 0.263 717 N C -0.170 175.284 175.510 -0.094 0.000 1.178 717 N CA -0.199 52.795 53.050 -0.093 0.000 0.983 717 N CB -0.397 38.087 38.487 -0.006 0.000 1.331 717 N HN 0.319 nan 8.380 nan 0.000 0.500 718 I N 1.729 122.218 120.570 -0.136 0.000 2.437 718 I HA 0.097 4.269 4.170 0.002 0.000 0.298 718 I C 0.974 177.062 176.117 -0.047 0.000 0.984 718 I CA -0.636 60.604 61.300 -0.101 0.000 1.214 718 I CB 1.896 39.778 38.000 -0.196 0.000 1.365 718 I HN 0.369 nan 8.210 nan 0.000 0.469 719 Q N 2.507 122.300 119.800 -0.012 0.000 2.349 719 Q HA 0.109 4.450 4.340 0.002 0.000 0.209 719 Q C 0.668 176.664 176.000 -0.007 0.000 0.920 719 Q CA 0.652 56.451 55.803 -0.007 0.000 0.901 719 Q CB 0.313 29.057 28.738 0.010 0.000 1.021 719 Q HN 0.824 nan 8.270 nan 0.000 0.519 720 T N -3.809 110.740 114.554 -0.008 0.000 2.916 720 T HA 0.721 5.072 4.350 0.002 0.000 0.292 720 T C 0.816 175.509 174.700 -0.012 0.000 1.064 720 T CA -0.229 61.873 62.100 0.004 0.000 1.011 720 T CB 1.914 70.795 68.868 0.023 0.000 1.152 720 T HN -0.026 nan 8.240 nan 0.000 0.510 721 A N 0.755 123.600 122.820 0.041 0.000 1.898 721 A HA 0.027 4.349 4.320 0.002 0.000 0.216 721 A C 1.994 179.580 177.584 0.004 0.000 1.181 721 A CA 1.615 53.702 52.037 0.083 0.000 0.620 721 A CB -1.078 18.035 19.000 0.188 0.000 0.819 721 A HN 0.904 nan 8.150 nan 0.000 0.442 722 E N -0.068 120.176 120.200 0.072 0.000 2.118 722 E HA -0.183 4.169 4.350 0.002 0.000 0.195 722 E C 1.887 178.517 176.600 0.050 0.000 0.992 722 E CA 1.334 57.820 56.400 0.143 0.000 0.804 722 E CB -0.227 29.593 29.700 0.199 0.000 0.741 722 E HN 0.801 nan 8.360 nan 0.000 0.458 723 E N 0.028 120.228 120.200 0.001 0.000 2.051 723 E HA -0.197 4.154 4.350 0.002 0.000 0.192 723 E C 1.976 178.518 176.600 -0.098 0.000 0.991 723 E CA 1.053 57.447 56.400 -0.011 0.000 0.799 723 E CB -0.090 29.613 29.700 0.004 0.000 0.748 723 E HN 0.264 nan 8.360 nan 0.000 0.449 724 A N 0.951 123.617 122.820 -0.257 0.000 1.873 724 A HA -0.143 4.179 4.320 0.002 0.000 0.215 724 A C 2.207 179.547 177.584 -0.407 0.000 1.186 724 A CA 1.084 52.833 52.037 -0.479 0.000 0.616 724 A CB -0.693 17.666 19.000 -1.068 0.000 0.823 724 A HN 0.279 nan 8.150 nan 0.000 0.442 725 L N -0.509 120.473 121.223 -0.402 0.000 2.083 725 L HA -0.198 4.144 4.340 0.002 0.000 0.209 725 L C 2.082 178.793 176.870 -0.265 0.000 1.083 725 L CA 1.409 55.965 54.840 -0.473 0.000 0.752 725 L CB -0.601 40.751 42.059 -1.180 0.000 0.899 725 L HN 0.289 nan 8.230 nan 0.000 0.433 726 D N -0.050 120.305 120.400 -0.075 0.000 2.144 726 D HA -0.186 4.455 4.640 0.002 0.000 0.199 726 D C 2.261 178.585 176.300 0.041 0.000 0.984 726 D CA 0.994 55.057 54.000 0.105 0.000 0.834 726 D CB -0.102 40.774 40.800 0.126 0.000 0.955 726 D HN 0.218 nan 8.370 nan 0.000 0.465 727 L N 0.336 121.554 121.223 -0.009 0.000 2.017 727 L HA -0.153 4.188 4.340 0.002 0.000 0.208 727 L C 2.275 179.140 176.870 -0.007 0.000 1.073 727 L CA 0.929 55.771 54.840 0.003 0.000 0.745 727 L CB -0.130 41.924 42.059 -0.009 0.000 0.894 727 L HN 0.035 nan 8.230 nan 0.000 0.432 728 I N -1.218 119.330 120.570 -0.038 0.000 2.179 728 I HA -0.296 3.875 4.170 0.002 0.000 0.242 728 I C 2.382 178.512 176.117 0.023 0.000 1.088 728 I CA 1.120 62.414 61.300 -0.011 0.000 1.357 728 I CB -0.296 37.696 38.000 -0.013 0.000 1.051 728 I HN 0.059 nan 8.210 nan 0.000 0.409 729 V N 0.696 120.636 119.914 0.043 0.000 2.407 729 V HA -0.284 3.837 4.120 0.002 0.000 0.248 729 V C 2.049 178.179 176.094 0.060 0.000 1.055 729 V CA 1.911 64.259 62.300 0.080 0.000 1.049 729 V CB -0.719 31.195 31.823 0.152 0.000 0.662 729 V HN 0.399 nan 8.190 nan 0.000 0.455 730 D N 0.603 121.032 120.400 0.049 0.000 2.117 730 D HA -0.135 4.506 4.640 0.002 0.000 0.197 730 D C 2.242 178.557 176.300 0.025 0.000 0.987 730 D CA 1.704 55.724 54.000 0.034 0.000 0.829 730 D CB -0.336 40.481 40.800 0.028 0.000 0.961 730 D HN 0.452 nan 8.370 nan 0.000 0.460 731 A N 0.666 123.500 122.820 0.024 0.000 1.902 731 A HA -0.126 4.196 4.320 0.002 0.000 0.217 731 A C 2.393 179.999 177.584 0.037 0.000 1.181 731 A CA 0.840 52.890 52.037 0.022 0.000 0.623 731 A CB -0.688 18.320 19.000 0.014 0.000 0.818 731 A HN 0.186 nan 8.150 nan 0.000 0.443 732 I N -0.443 120.155 120.570 0.047 0.000 2.179 732 I HA -0.300 3.872 4.170 0.002 0.000 0.242 732 I C 2.502 178.647 176.117 0.047 0.000 1.088 732 I CA 1.741 63.082 61.300 0.068 0.000 1.357 732 I CB -0.283 37.756 38.000 0.065 0.000 1.051 732 I HN 0.310 nan 8.210 nan 0.000 0.409 733 K N 0.852 121.270 120.400 0.029 0.000 2.025 733 K HA -0.105 4.216 4.320 0.002 0.000 0.207 733 K C 2.270 178.857 176.600 -0.021 0.000 1.049 733 K CA 1.462 57.752 56.287 0.006 0.000 0.933 733 K CB -0.317 32.192 32.500 0.014 0.000 0.714 733 K HN 0.285 nan 8.250 nan 0.000 0.438 734 A N 1.506 124.320 122.820 -0.010 0.000 1.978 734 A HA -0.121 4.200 4.320 0.002 0.000 0.220 734 A C 2.261 179.820 177.584 -0.042 0.000 1.170 734 A CA 1.856 53.882 52.037 -0.020 0.000 0.636 734 A CB -0.560 18.437 19.000 -0.006 0.000 0.810 734 A HN 0.349 nan 8.150 nan 0.000 0.448 735 A N -1.932 120.863 122.820 -0.043 0.000 2.169 735 A HA 0.398 4.720 4.320 0.002 0.000 0.212 735 A C 1.814 179.180 177.584 -0.363 0.000 1.153 735 A CA 1.244 53.228 52.037 -0.089 0.000 0.756 735 A CB -0.839 18.211 19.000 0.084 0.000 0.813 735 A HN 1.916 nan 8.150 nan 0.000 0.471 736 G N -1.331 107.298 108.800 -0.286 0.000 2.137 736 G HA2 -0.220 3.741 3.960 0.002 0.000 0.237 736 G HA3 -0.220 3.741 3.960 0.002 0.000 0.237 736 G C 0.226 174.872 174.900 -0.423 0.000 1.002 736 G CA 0.411 45.312 45.100 -0.332 0.000 0.702 736 G HN 0.664 nan 8.290 nan 0.000 0.515 737 H N -0.122 118.947 119.070 -0.002 0.000 2.486 737 H HA 0.226 4.783 4.556 0.003 0.000 0.284 737 H C 0.622 175.950 175.328 -0.000 0.000 1.103 737 H CA -0.160 55.885 56.048 -0.006 0.000 1.089 737 H CB 0.461 30.213 29.762 -0.017 0.000 1.603 737 H HN 0.478 nan 8.280 nan 0.000 0.557 738 D N 0.385 120.826 120.400 0.069 0.000 2.533 738 D HA 0.123 4.764 4.640 0.002 0.000 0.236 738 D C 1.556 177.891 176.300 0.057 0.000 1.137 738 D CA 1.903 55.937 54.000 0.056 0.000 0.867 738 D CB 0.451 41.270 40.800 0.031 0.000 1.170 738 D HN 0.579 nan 8.370 nan 0.000 0.474 739 G N 3.823 112.656 108.800 0.055 0.000 2.241 739 G HA2 -0.323 3.639 3.960 0.002 0.000 0.244 739 G HA3 -0.323 3.639 3.960 0.002 0.000 0.244 739 G C 1.123 176.053 174.900 0.051 0.000 0.998 739 G CA 0.545 45.675 45.100 0.050 0.000 0.621 739 G HN 0.567 nan 8.290 nan 0.000 0.519 740 K N -0.488 119.948 120.400 0.059 0.000 2.360 740 K HA 0.470 4.791 4.320 0.002 0.000 0.196 740 K C 0.179 176.781 176.600 0.003 0.000 1.049 740 K CA 0.476 56.788 56.287 0.043 0.000 1.049 740 K CB 1.490 34.024 32.500 0.057 0.000 0.881 740 K HN 0.249 nan 8.250 nan 0.000 0.542 741 V N 2.627 122.543 119.914 0.003 0.000 2.487 741 V HA 0.263 4.385 4.120 0.002 0.000 0.298 741 V C -0.273 175.796 176.094 -0.042 0.000 1.028 741 V CA -0.976 61.295 62.300 -0.048 0.000 0.860 741 V CB 1.619 33.420 31.823 -0.037 0.000 0.991 741 V HN 0.009 nan 8.190 nan 0.000 0.427 742 K N 3.839 124.177 120.400 -0.103 0.000 2.288 742 K HA 0.727 5.049 4.320 0.002 0.000 0.234 742 K C -0.739 175.797 176.600 -0.106 0.000 1.037 742 K CA -0.765 55.473 56.287 -0.081 0.000 0.914 742 K CB 2.289 34.730 32.500 -0.098 0.000 1.197 742 K HN 0.464 nan 8.250 nan 0.000 0.471 743 I N -0.176 120.370 120.570 -0.040 0.000 2.569 743 I HA 0.440 4.612 4.170 0.002 0.000 0.296 743 I C 0.136 176.272 176.117 0.032 0.000 1.028 743 I CA -0.858 60.435 61.300 -0.013 0.000 1.082 743 I CB 2.346 40.367 38.000 0.034 0.000 1.264 743 I HN 0.570 nan 8.210 nan 0.000 0.429 744 G N 5.575 114.415 108.800 0.068 0.000 2.524 744 G HA2 0.794 4.755 3.960 0.002 0.000 0.310 744 G HA3 0.794 4.755 3.960 0.002 0.000 0.310 744 G C -1.293 173.587 174.900 -0.033 0.000 1.279 744 G CA -0.485 44.692 45.100 0.129 0.000 0.974 744 G HN 0.399 nan 8.290 nan 0.000 0.484 745 L N 0.789 121.927 121.223 -0.141 0.000 2.341 745 L HA 0.604 4.946 4.340 0.002 0.000 0.267 745 L C -1.234 175.471 176.870 -0.275 0.000 1.009 745 L CA -1.049 53.605 54.840 -0.311 0.000 0.819 745 L CB 2.716 44.534 42.059 -0.403 0.000 1.323 745 L HN 0.430 nan 8.230 nan 0.000 0.425 746 D N -0.055 120.162 120.400 -0.304 0.000 2.421 746 D HA 0.269 4.911 4.640 0.002 0.000 0.254 746 D C 0.204 176.360 176.300 -0.240 0.000 1.238 746 D CA -0.466 53.398 54.000 -0.227 0.000 0.919 746 D CB 1.586 42.296 40.800 -0.151 0.000 1.152 746 D HN 0.500 nan 8.370 nan 0.000 0.552 747 C N 2.872 122.021 119.300 -0.251 0.000 2.446 747 C HA 0.330 4.791 4.460 0.002 0.000 0.279 747 C C 1.701 176.632 174.990 -0.097 0.000 1.366 747 C CA 0.489 59.417 59.018 -0.151 0.000 1.763 747 C CB -1.273 26.349 27.740 -0.198 0.000 1.929 747 C HN 0.903 nan 8.230 nan 0.000 0.509 748 A N 1.405 124.121 122.820 -0.173 0.000 2.640 748 A HA -0.235 4.087 4.320 0.002 0.000 0.300 748 A C 1.657 179.026 177.584 -0.359 0.000 1.499 748 A CA 0.951 52.882 52.037 -0.176 0.000 0.759 748 A CB -1.913 17.033 19.000 -0.091 0.000 1.048 748 A HN 1.101 nan 8.150 nan 0.000 0.450 749 S N -0.901 114.486 115.700 -0.521 0.000 2.440 749 S HA -0.164 4.308 4.470 0.002 0.000 0.240 749 S C 1.723 175.798 174.600 -0.875 0.000 1.014 749 S CA 1.690 59.239 58.200 -1.084 0.000 0.980 749 S CB -0.527 62.264 63.200 -0.682 0.000 0.775 749 S HN 1.084 nan 8.310 nan 0.000 0.499 750 S N 1.923 117.362 115.700 -0.434 0.000 2.419 750 S HA -0.080 4.391 4.470 0.002 0.000 0.233 750 S C 1.728 176.161 174.600 -0.277 0.000 1.016 750 S CA 1.197 59.240 58.200 -0.261 0.000 0.974 750 S CB -0.359 62.751 63.200 -0.150 0.000 0.786 750 S HN 0.706 nan 8.310 nan 0.000 0.492 751 E N 0.344 120.311 120.200 -0.389 0.000 2.347 751 E HA -0.079 4.273 4.350 0.002 0.000 0.196 751 E C 0.577 176.858 176.600 -0.532 0.000 1.008 751 E CA 0.709 56.913 56.400 -0.328 0.000 0.852 751 E CB -0.049 29.533 29.700 -0.197 0.000 0.783 751 E HN 0.834 nan 8.360 nan 0.000 0.505 752 F N -1.980 117.641 119.950 -0.548 0.000 2.791 752 F HA 0.349 4.878 4.527 0.002 0.000 0.316 752 F C -0.269 175.348 175.800 -0.305 0.000 1.134 752 F CA -1.331 56.273 58.000 -0.659 0.000 1.222 752 F CB -0.345 38.072 39.000 -0.971 0.000 1.034 752 F HN -0.266 nan 8.300 nan 0.000 0.516 753 F N 3.560 123.253 119.950 -0.429 0.000 2.411 753 F HA 0.617 5.146 4.527 0.003 0.000 0.355 753 F C -0.416 175.153 175.800 -0.386 0.000 1.117 753 F CA -0.960 56.712 58.000 -0.547 0.000 1.139 753 F CB 0.837 39.515 39.000 -0.537 0.000 1.120 753 F HN 0.002 nan 8.300 nan 0.000 0.493 754 K N 5.856 125.716 120.400 -0.900 0.000 2.604 754 K HA 0.181 4.502 4.320 0.002 0.000 0.247 754 K C -1.151 175.045 176.600 -0.674 0.000 0.956 754 K CA -0.766 55.119 56.287 -0.670 0.000 0.896 754 K CB 1.145 33.348 32.500 -0.494 0.000 1.131 754 K HN 0.590 nan 8.250 nan 0.000 0.440 755 D N 2.689 122.679 120.400 -0.684 0.000 2.810 755 D HA -0.230 4.411 4.640 0.002 0.000 0.224 755 D C 0.950 177.020 176.300 -0.384 0.000 1.222 755 D CA 1.952 55.698 54.000 -0.424 0.000 0.698 755 D CB -0.597 40.113 40.800 -0.150 0.000 0.961 755 D HN 1.112 nan 8.370 nan 0.000 0.403 756 G N -0.252 108.168 108.800 -0.634 0.000 2.299 756 G HA2 -0.339 3.623 3.960 0.002 0.000 0.237 756 G HA3 -0.339 3.623 3.960 0.002 0.000 0.237 756 G C 0.464 175.359 174.900 -0.008 0.000 1.027 756 G CA 0.740 45.785 45.100 -0.093 0.000 0.619 756 G HN 0.512 nan 8.290 nan 0.000 0.513 757 K N -0.619 119.657 120.400 -0.206 0.000 2.258 757 K HA 0.681 5.003 4.320 0.002 0.000 0.236 757 K C -1.233 175.246 176.600 -0.203 0.000 1.008 757 K CA -0.848 55.453 56.287 0.023 0.000 0.869 757 K CB 1.373 34.020 32.500 0.245 0.000 1.171 757 K HN 0.112 nan 8.250 nan 0.000 0.447 758 Y N 0.332 120.747 120.300 0.191 0.000 2.341 758 Y HA 0.140 4.692 4.550 0.002 0.000 0.338 758 Y C -0.438 175.437 175.900 -0.042 0.000 0.965 758 Y CA -0.945 57.273 58.100 0.198 0.000 1.108 758 Y CB 1.458 40.144 38.460 0.377 0.000 1.180 758 Y HN 0.488 nan 8.280 nan 0.000 0.458 759 D N 3.690 123.970 120.400 -0.199 0.000 2.428 759 D HA 0.162 4.803 4.640 0.002 0.000 0.221 759 D C 0.281 176.422 176.300 -0.265 0.000 1.123 759 D CA -0.171 53.516 54.000 -0.521 0.000 0.869 759 D CB 0.868 40.998 40.800 -1.117 0.000 1.032 759 D HN 0.450 nan 8.370 nan 0.000 0.506 760 L N 2.707 123.800 121.223 -0.218 0.000 2.675 760 L HA 0.060 4.402 4.340 0.002 0.000 0.238 760 L C 0.625 177.445 176.870 -0.083 0.000 1.155 760 L CA 0.948 55.607 54.840 -0.302 0.000 0.881 760 L CB -0.761 41.172 42.059 -0.211 0.000 1.008 760 L HN 0.457 nan 8.230 nan 0.000 0.443 761 D N -1.374 119.042 120.400 0.026 0.000 2.908 761 D HA 0.013 4.655 4.640 0.002 0.000 0.361 761 D C 1.482 177.827 176.300 0.075 0.000 1.416 761 D CA -0.327 53.702 54.000 0.047 0.000 0.796 761 D CB 0.027 40.868 40.800 0.069 0.000 1.185 761 D HN 0.188 nan 8.370 nan 0.000 0.451 762 F N -0.196 119.701 119.950 -0.088 0.000 2.451 762 F HA 0.146 4.675 4.527 0.002 0.000 0.299 762 F C 1.456 177.260 175.800 0.007 0.000 1.101 762 F CA 0.407 58.378 58.000 -0.049 0.000 1.436 762 F CB -0.102 38.880 39.000 -0.029 0.000 1.074 762 F HN -0.125 nan 8.300 nan 0.000 0.553 763 K N 0.580 120.556 120.400 -0.707 0.000 2.486 763 K HA -0.068 4.253 4.320 0.002 0.000 0.194 763 K C 0.034 176.506 176.600 -0.215 0.000 1.033 763 K CA 0.264 56.214 56.287 -0.563 0.000 1.004 763 K CB -0.366 31.789 32.500 -0.575 0.000 0.798 763 K HN 0.235 nan 8.250 nan 0.000 0.495 764 N N 1.044 119.678 118.700 -0.110 0.000 2.444 764 N HA 0.081 4.822 4.740 0.002 0.000 0.262 764 N C -1.809 173.722 175.510 0.034 0.000 0.974 764 N CA -2.213 50.822 53.050 -0.025 0.000 0.933 764 N CB 1.392 39.881 38.487 0.004 0.000 1.137 764 N HN -0.221 nan 8.380 nan 0.000 0.498 765 P HA -0.110 nan 4.420 nan 0.000 0.218 765 P C -0.366 176.983 177.300 0.081 0.000 1.148 765 P CA 1.157 64.292 63.100 0.058 0.000 0.822 765 P CB 0.300 32.020 31.700 0.034 0.000 0.784 766 N N 0.002 118.741 118.700 0.066 0.000 2.378 766 N HA 0.037 4.779 4.740 0.002 0.000 0.243 766 N C 0.217 175.782 175.510 0.091 0.000 1.137 766 N CA 0.071 53.160 53.050 0.064 0.000 0.862 766 N CB -0.162 38.347 38.487 0.036 0.000 1.116 766 N HN 0.052 nan 8.380 nan 0.000 0.499 767 S N 1.201 116.996 115.700 0.159 0.000 2.546 767 S HA -0.106 4.365 4.470 0.002 0.000 0.290 767 S C 0.074 174.800 174.600 0.210 0.000 1.290 767 S CA -0.328 58.020 58.200 0.246 0.000 1.069 767 S CB 0.365 63.814 63.200 0.416 0.000 0.846 767 S HN 0.210 nan 8.310 nan 0.000 0.495 768 D N 3.540 124.023 120.400 0.137 0.000 2.342 768 D HA 0.140 4.781 4.640 0.002 0.000 0.260 768 D C 0.752 176.907 176.300 -0.242 0.000 1.278 768 D CA -0.073 53.916 54.000 -0.018 0.000 0.910 768 D CB 0.668 41.471 40.800 0.006 0.000 1.079 768 D HN 0.421 nan 8.370 nan 0.000 0.496 769 K N 1.225 121.267 120.400 -0.597 0.000 2.360 769 K HA -0.092 4.230 4.320 0.002 0.000 0.201 769 K C 1.738 177.869 176.600 -0.781 0.000 1.046 769 K CA 0.489 55.941 56.287 -1.392 0.000 0.940 769 K CB -0.107 31.730 32.500 -1.104 0.000 0.748 769 K HN 0.225 nan 8.250 nan 0.000 0.465 770 S N -0.017 115.464 115.700 -0.365 0.000 2.522 770 S HA 0.027 4.499 4.470 0.002 0.000 0.227 770 S C 1.123 175.686 174.600 -0.061 0.000 0.986 770 S CA 0.696 58.792 58.200 -0.174 0.000 0.929 770 S CB 0.072 63.206 63.200 -0.109 0.000 0.769 770 S HN 0.210 nan 8.310 nan 0.000 0.529 771 K N -0.308 120.084 120.400 -0.012 0.000 2.358 771 K HA 0.106 4.428 4.320 0.002 0.000 0.200 771 K C -0.750 176.022 176.600 0.287 0.000 1.030 771 K CA -0.387 55.973 56.287 0.122 0.000 1.097 771 K CB 0.273 32.848 32.500 0.125 0.000 0.862 771 K HN 0.298 nan 8.250 nan 0.000 0.534 772 W N 2.540 123.865 121.300 0.043 0.000 2.264 772 W HA 0.099 4.761 4.660 0.003 0.000 0.331 772 W C 0.418 176.989 176.519 0.087 0.000 1.364 772 W CA -0.732 56.654 57.345 0.069 0.000 1.253 772 W CB -0.315 29.180 29.460 0.059 0.000 1.215 772 W HN -0.056 nan 8.180 nan 0.000 0.561 773 L N 3.470 124.887 121.223 0.324 0.000 2.399 773 L HA 0.402 4.744 4.340 0.002 0.000 0.266 773 L C 1.233 178.297 176.870 0.323 0.000 1.114 773 L CA -0.722 54.266 54.840 0.248 0.000 0.804 773 L CB 0.543 42.693 42.059 0.152 0.000 1.146 773 L HN 0.416 nan 8.230 nan 0.000 0.451 774 T N -1.666 113.040 114.554 0.252 0.000 2.862 774 T HA 0.277 4.629 4.350 0.002 0.000 0.276 774 T C 1.285 176.169 174.700 0.306 0.000 0.974 774 T CA -0.150 62.115 62.100 0.274 0.000 0.966 774 T CB 1.410 70.377 68.868 0.166 0.000 1.072 774 T HN 0.675 nan 8.240 nan 0.000 0.538 775 G N 0.939 109.921 108.800 0.302 0.000 2.491 775 G HA2 -0.111 3.851 3.960 0.002 0.000 0.218 775 G HA3 -0.111 3.851 3.960 0.002 0.000 0.218 775 G C -0.901 174.074 174.900 0.125 0.000 1.180 775 G CA 0.825 46.042 45.100 0.194 0.000 0.774 775 G HN 0.645 nan 8.290 nan 0.000 0.562 776 P HA -0.071 nan 4.420 nan 0.000 0.215 776 P C 1.971 179.372 177.300 0.169 0.000 1.153 776 P CA 1.327 64.510 63.100 0.138 0.000 0.853 776 P CB -0.046 31.655 31.700 0.001 0.000 0.788 777 Q N -1.118 118.753 119.800 0.118 0.000 2.079 777 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 777 Q C 2.069 178.074 176.000 0.009 0.000 0.974 777 Q CA 0.968 56.821 55.803 0.082 0.000 0.840 777 Q CB -0.841 27.947 28.738 0.085 0.000 0.898 777 Q HN 0.163 nan 8.270 nan 0.000 0.430 778 L N 0.762 121.972 121.223 -0.022 0.000 2.131 778 L HA -0.091 4.250 4.340 0.002 0.000 0.210 778 L C 2.103 178.675 176.870 -0.496 0.000 1.092 778 L CA 1.904 56.564 54.840 -0.299 0.000 0.759 778 L CB -0.755 41.112 42.059 -0.320 0.000 0.903 778 L HN 0.113 nan 8.230 nan 0.000 0.435 779 A N -0.795 121.983 122.820 -0.069 0.000 1.902 779 A HA -0.204 4.117 4.320 0.002 0.000 0.217 779 A C 1.992 179.651 177.584 0.125 0.000 1.181 779 A CA 1.804 53.858 52.037 0.029 0.000 0.623 779 A CB -0.761 18.478 19.000 0.398 0.000 0.818 779 A HN 0.530 nan 8.150 nan 0.000 0.443 780 D N -0.409 120.099 120.400 0.179 0.000 2.144 780 D HA -0.127 4.514 4.640 0.002 0.000 0.199 780 D C 1.822 178.188 176.300 0.109 0.000 0.984 780 D CA 1.205 55.341 54.000 0.227 0.000 0.834 780 D CB -0.337 40.550 40.800 0.144 0.000 0.955 780 D HN 0.363 nan 8.370 nan 0.000 0.465 781 L N 0.332 121.508 121.223 -0.078 0.000 2.046 781 L HA -0.195 4.146 4.340 0.002 0.000 0.208 781 L C 2.027 178.858 176.870 -0.065 0.000 1.077 781 L CA 1.581 56.345 54.840 -0.127 0.000 0.747 781 L CB -0.841 41.042 42.059 -0.293 0.000 0.896 781 L HN -0.041 nan 8.230 nan 0.000 0.432 782 Y N -0.535 119.697 120.300 -0.113 0.000 2.145 782 Y HA -0.228 4.323 4.550 0.003 0.000 0.286 782 Y C 2.918 178.822 175.900 0.007 0.000 1.145 782 Y CA 1.562 59.571 58.100 -0.151 0.000 1.148 782 Y CB -1.213 36.975 38.460 -0.453 0.000 0.981 782 Y HN 0.336 nan 8.280 nan 0.000 0.507 783 H N -1.204 118.044 119.070 0.296 0.000 2.387 783 H HA -0.163 4.394 4.556 0.002 0.000 0.299 783 H C 2.513 177.929 175.328 0.146 0.000 1.099 783 H CA 1.596 57.781 56.048 0.228 0.000 1.315 783 H CB -0.479 29.397 29.762 0.191 0.000 1.380 783 H HN 0.302 nan 8.280 nan 0.000 0.513 784 S N 0.228 116.070 115.700 0.237 0.000 2.356 784 S HA -0.084 4.387 4.470 0.002 0.000 0.223 784 S C 2.364 177.057 174.600 0.155 0.000 1.032 784 S CA 0.764 59.056 58.200 0.152 0.000 1.005 784 S CB -0.287 62.980 63.200 0.111 0.000 0.867 784 S HN 0.281 nan 8.310 nan 0.000 0.449 785 L N 0.534 121.883 121.223 0.210 0.000 2.056 785 L HA -0.082 4.259 4.340 0.002 0.000 0.207 785 L C 2.764 179.810 176.870 0.293 0.000 1.078 785 L CA 1.406 56.435 54.840 0.316 0.000 0.749 785 L CB -0.496 41.748 42.059 0.308 0.000 0.901 785 L HN 0.394 nan 8.230 nan 0.000 0.433 786 M N 0.119 119.849 119.600 0.217 0.000 2.159 786 M HA -0.211 4.271 4.480 0.002 0.000 0.263 786 M C 2.318 178.695 176.300 0.128 0.000 1.063 786 M CA 1.832 57.235 55.300 0.172 0.000 1.110 786 M CB -0.325 32.369 32.600 0.157 0.000 1.374 786 M HN 0.241 nan 8.290 nan 0.000 0.411 787 K N 0.181 120.645 120.400 0.108 0.000 2.155 787 K HA -0.134 4.187 4.320 0.002 0.000 0.203 787 K C 2.072 178.662 176.600 -0.017 0.000 1.052 787 K CA 1.151 57.468 56.287 0.051 0.000 0.948 787 K CB -0.334 32.195 32.500 0.048 0.000 0.728 787 K HN 0.258 nan 8.250 nan 0.000 0.448 788 R N -0.261 120.190 120.500 -0.081 0.000 2.127 788 R HA 0.032 4.373 4.340 0.002 0.000 0.217 788 R C -0.264 175.753 176.300 -0.473 0.000 1.074 788 R CA 0.588 56.491 56.100 -0.328 0.000 0.991 788 R CB 0.205 30.195 30.300 -0.517 0.000 0.895 788 R HN 0.154 nan 8.270 nan 0.000 0.450 789 Y N -0.226 120.110 120.300 0.061 0.000 2.562 789 Y HA 0.372 4.923 4.550 0.002 0.000 0.343 789 Y C -1.978 173.953 175.900 0.052 0.000 1.025 789 Y CA -3.195 54.940 58.100 0.058 0.000 1.082 789 Y CB 1.546 40.050 38.460 0.074 0.000 1.264 789 Y HN -0.021 nan 8.280 nan 0.000 0.478 790 P HA 0.154 nan 4.420 nan 0.000 0.225 790 P C -0.529 176.840 177.300 0.115 0.000 1.768 790 P CA 0.532 63.709 63.100 0.130 0.000 0.943 790 P CB -0.545 31.215 31.700 0.101 0.000 1.936 791 I N 1.340 121.990 120.570 0.133 0.000 2.416 791 I HA 0.018 4.189 4.170 0.002 0.000 0.288 791 I C 1.690 177.860 176.117 0.088 0.000 1.051 791 I CA -0.285 61.074 61.300 0.098 0.000 1.375 791 I CB 1.645 39.704 38.000 0.098 0.000 1.407 791 I HN -0.037 nan 8.210 nan 0.000 0.516 792 V N 1.447 121.420 119.914 0.099 0.000 3.477 792 V HA 0.352 4.473 4.120 0.002 0.000 0.297 792 V C 0.334 176.542 176.094 0.189 0.000 1.433 792 V CA -0.032 62.364 62.300 0.161 0.000 1.052 792 V CB 0.354 32.318 31.823 0.236 0.000 0.895 792 V HN 0.643 nan 8.190 nan 0.000 0.438 793 S N -0.015 115.754 115.700 0.114 0.000 2.543 793 S HA 0.785 5.256 4.470 0.002 0.000 0.273 793 S C -1.378 173.193 174.600 -0.048 0.000 1.152 793 S CA -0.465 57.763 58.200 0.047 0.000 0.910 793 S CB 1.748 64.964 63.200 0.028 0.000 1.105 793 S HN 0.347 nan 8.310 nan 0.000 0.465 794 I N 3.216 123.724 120.570 -0.103 0.000 2.512 794 I HA 0.410 4.581 4.170 0.002 0.000 0.287 794 I C -0.359 175.634 176.117 -0.206 0.000 1.069 794 I CA -0.446 60.729 61.300 -0.207 0.000 1.056 794 I CB 1.964 39.793 38.000 -0.285 0.000 1.229 794 I HN 0.610 nan 8.210 nan 0.000 0.429 795 E N 5.776 125.841 120.200 -0.226 0.000 2.191 795 E HA 0.177 4.528 4.350 0.002 0.000 0.278 795 E C -0.775 175.700 176.600 -0.208 0.000 0.972 795 E CA -0.444 55.864 56.400 -0.154 0.000 0.804 795 E CB 0.986 30.610 29.700 -0.126 0.000 1.110 795 E HN 0.504 nan 8.360 nan 0.000 0.394 796 D N 4.093 124.458 120.400 -0.059 0.000 2.704 796 D HA -0.153 4.489 4.640 0.002 0.000 0.232 796 D C -1.759 174.213 176.300 -0.548 0.000 1.183 796 D CA 0.497 54.438 54.000 -0.097 0.000 0.647 796 D CB -0.457 40.323 40.800 -0.033 0.000 1.013 796 D HN 0.478 nan 8.370 nan 0.000 0.415 797 P HA -0.138 nan 4.420 nan 0.000 0.220 797 P C 0.376 176.681 177.300 -1.657 0.000 1.148 797 P CA 1.086 63.361 63.100 -1.376 0.000 0.803 797 P CB 0.237 30.966 31.700 -1.619 0.000 0.782 798 F N -0.744 118.610 119.950 -0.994 0.000 2.640 798 F HA 0.607 5.136 4.527 0.002 0.000 0.324 798 F C 0.630 176.321 175.800 -0.183 0.000 1.077 798 F CA -1.633 55.964 58.000 -0.671 0.000 0.965 798 F CB 0.329 38.832 39.000 -0.827 0.000 1.351 798 F HN -0.217 nan 8.300 nan 0.000 0.487 799 A N 0.533 123.386 122.820 0.056 0.000 2.547 799 A HA 0.112 4.433 4.320 0.002 0.000 0.233 799 A C 1.367 178.930 177.584 -0.035 0.000 1.067 799 A CA 0.194 52.099 52.037 -0.220 0.000 0.763 799 A CB -0.170 18.170 19.000 -1.099 0.000 1.007 799 A HN 0.948 nan 8.150 nan 0.000 0.506 800 E N 0.100 120.226 120.200 -0.122 0.000 2.396 800 E HA -0.185 4.167 4.350 0.002 0.000 0.200 800 E C -0.486 175.894 176.600 -0.367 0.000 1.023 800 E CA 1.577 57.874 56.400 -0.172 0.000 0.857 800 E CB -0.030 29.634 29.700 -0.060 0.000 0.775 800 E HN 0.647 nan 8.360 nan 0.000 0.525 801 D N 0.315 120.495 120.400 -0.366 0.000 2.563 801 D HA 0.019 4.661 4.640 0.002 0.000 0.256 801 D C -0.516 175.544 176.300 -0.400 0.000 1.400 801 D CA -0.110 53.608 54.000 -0.469 0.000 0.800 801 D CB 0.335 41.112 40.800 -0.038 0.000 1.145 801 D HN 0.002 nan 8.370 nan 0.000 0.501 802 D N 0.024 120.241 120.400 -0.304 0.000 2.994 802 D HA 0.056 4.697 4.640 0.002 0.000 0.240 802 D C 1.126 177.523 176.300 0.162 0.000 1.195 802 D CA -0.306 53.661 54.000 -0.055 0.000 0.957 802 D CB -0.328 40.389 40.800 -0.138 0.000 1.105 802 D HN 0.134 nan 8.370 nan 0.000 0.477 803 W N 0.503 121.893 121.300 0.149 0.000 2.290 803 W HA -0.270 4.392 4.660 0.002 0.000 0.328 803 W C 2.337 178.969 176.519 0.188 0.000 1.272 803 W CA 1.112 58.527 57.345 0.118 0.000 1.262 803 W CB -0.344 29.128 29.460 0.019 0.000 1.151 803 W HN 0.220 nan 8.180 nan 0.000 0.473 804 E N 0.632 121.056 120.200 0.374 0.000 2.118 804 E HA -0.226 4.125 4.350 0.002 0.000 0.195 804 E C 2.079 178.782 176.600 0.171 0.000 0.992 804 E CA 1.998 58.545 56.400 0.245 0.000 0.804 804 E CB -0.706 29.097 29.700 0.172 0.000 0.741 804 E HN 0.145 nan 8.360 nan 0.000 0.458 805 A N -0.433 122.422 122.820 0.058 0.000 1.933 805 A HA -0.148 4.173 4.320 0.002 0.000 0.218 805 A C 2.024 179.329 177.584 -0.466 0.000 1.175 805 A CA 1.480 53.296 52.037 -0.368 0.000 0.628 805 A CB -1.126 17.500 19.000 -0.624 0.000 0.814 805 A HN 0.474 nan 8.150 nan 0.000 0.444 806 W N 0.477 121.687 121.300 -0.149 0.000 2.378 806 W HA -0.095 4.566 4.660 0.002 0.000 0.313 806 W C 2.886 179.538 176.519 0.223 0.000 1.197 806 W CA 1.662 59.096 57.345 0.147 0.000 1.304 806 W CB -0.825 28.743 29.460 0.180 0.000 1.148 806 W HN 0.255 nan 8.180 nan 0.000 0.494 807 S N -0.821 115.151 115.700 0.454 0.000 2.365 807 S HA -0.348 4.124 4.470 0.002 0.000 0.225 807 S C 1.520 176.314 174.600 0.324 0.000 1.039 807 S CA 1.972 60.384 58.200 0.353 0.000 1.033 807 S CB -0.929 62.437 63.200 0.277 0.000 0.887 807 S HN 0.433 nan 8.310 nan 0.000 0.447 808 H N 0.831 120.014 119.070 0.188 0.000 2.290 808 H HA -0.120 4.437 4.556 0.002 0.000 0.298 808 H C 1.872 177.341 175.328 0.234 0.000 1.087 808 H CA 2.021 58.163 56.048 0.158 0.000 1.291 808 H CB -0.676 29.134 29.762 0.080 0.000 1.369 808 H HN 0.343 nan 8.280 nan 0.000 0.492 809 F N 0.058 119.978 119.950 -0.050 0.000 2.134 809 F HA -0.156 4.372 4.527 0.002 0.000 0.299 809 F C 2.133 177.972 175.800 0.065 0.000 1.097 809 F CA 1.370 59.367 58.000 -0.005 0.000 1.264 809 F CB -1.086 38.057 39.000 0.238 0.000 1.001 809 F HN 0.268 nan 8.300 nan 0.000 0.479 810 F N 1.455 121.359 119.950 -0.076 0.000 2.250 810 F HA -0.182 4.346 4.527 0.002 0.000 0.301 810 F C 2.186 177.886 175.800 -0.167 0.000 1.077 810 F CA 1.664 59.557 58.000 -0.179 0.000 1.348 810 F CB -0.538 38.477 39.000 0.025 0.000 1.040 810 F HN -0.075 nan 8.300 nan 0.000 0.509 811 K N -0.957 119.408 120.400 -0.058 0.000 2.160 811 K HA -0.171 4.151 4.320 0.002 0.000 0.206 811 K C 1.410 177.879 176.600 -0.218 0.000 1.047 811 K CA 1.873 58.102 56.287 -0.097 0.000 0.930 811 K CB -0.419 32.067 32.500 -0.024 0.000 0.720 811 K HN 0.431 nan 8.250 nan 0.000 0.450 812 T N -3.921 110.478 114.554 -0.257 0.000 3.231 812 T HA 0.433 4.784 4.350 0.002 0.000 0.292 812 T C 1.375 175.943 174.700 -0.221 0.000 1.001 812 T CA 0.067 62.051 62.100 -0.193 0.000 0.920 812 T CB 0.774 69.585 68.868 -0.095 0.000 1.140 812 T HN 0.070 nan 8.240 nan 0.000 0.525 813 A N 2.153 124.622 122.820 -0.585 0.000 1.859 813 A HA 0.354 4.675 4.320 0.002 0.000 0.217 813 A C 2.485 179.826 177.584 -0.403 0.000 1.198 813 A CA 1.998 53.567 52.037 -0.781 0.000 0.629 813 A CB -1.523 16.887 19.000 -0.982 0.000 0.830 813 A HN 1.658 nan 8.150 nan 0.000 0.446 814 G N -1.374 107.184 108.800 -0.404 0.000 2.212 814 G HA2 -0.281 3.681 3.960 0.002 0.000 0.266 814 G HA3 -0.281 3.681 3.960 0.002 0.000 0.266 814 G C 0.394 175.168 174.900 -0.210 0.000 0.978 814 G CA 0.994 45.943 45.100 -0.251 0.000 0.632 814 G HN 1.671 nan 8.290 nan 0.000 0.537 815 I N -3.471 116.957 120.570 -0.238 0.000 3.322 815 I HA 0.756 4.927 4.170 0.002 0.000 0.313 815 I C 0.035 176.030 176.117 -0.203 0.000 1.129 815 I CA -1.447 59.752 61.300 -0.167 0.000 0.963 815 I CB 1.481 39.439 38.000 -0.069 0.000 1.273 815 I HN 0.071 nan 8.210 nan 0.000 0.473 816 Q N 2.007 121.706 119.800 -0.169 0.000 2.311 816 Q HA 0.305 4.646 4.340 0.002 0.000 0.272 816 Q C -1.399 174.567 176.000 -0.056 0.000 1.012 816 Q CA -0.136 55.566 55.803 -0.168 0.000 0.891 816 Q CB 0.801 29.491 28.738 -0.080 0.000 1.201 816 Q HN 0.503 nan 8.270 nan 0.000 0.391 817 I N 5.589 126.157 120.570 -0.003 0.000 2.382 817 I HA 0.250 4.422 4.170 0.002 0.000 0.286 817 I C -0.569 175.547 176.117 -0.002 0.000 1.002 817 I CA -0.669 60.660 61.300 0.049 0.000 1.135 817 I CB 1.350 39.488 38.000 0.230 0.000 1.288 817 I HN 0.443 nan 8.210 nan 0.000 0.448 818 V N 5.556 125.470 119.914 -0.001 0.000 2.407 818 V HA 0.623 4.744 4.120 0.002 0.000 0.278 818 V C 0.667 176.830 176.094 0.115 0.000 1.037 818 V CA -0.738 61.552 62.300 -0.015 0.000 0.900 818 V CB 1.419 33.201 31.823 -0.067 0.000 0.983 818 V HN 0.830 nan 8.190 nan 0.000 0.459 819 A N 2.891 125.730 122.820 0.031 0.000 2.290 819 A HA 0.623 4.945 4.320 0.002 0.000 0.310 819 A C 0.212 177.805 177.584 0.015 0.000 1.202 819 A CA -0.215 51.823 52.037 0.000 0.000 0.837 819 A CB 0.944 19.850 19.000 -0.157 0.000 1.139 819 A HN 0.894 nan 8.150 nan 0.000 0.509 820 D N 0.536 120.950 120.400 0.023 0.000 3.074 820 D HA 0.002 4.644 4.640 0.002 0.000 0.227 820 D C 0.633 176.923 176.300 -0.016 0.000 1.553 820 D CA 0.508 54.511 54.000 0.006 0.000 1.347 820 D CB 0.131 40.936 40.800 0.009 0.000 1.021 820 D HN 0.377 nan 8.370 nan 0.000 0.260 821 D N 0.483 120.876 120.400 -0.012 0.000 2.264 821 D HA -0.083 4.559 4.640 0.002 0.000 0.208 821 D C 2.086 178.345 176.300 -0.068 0.000 0.966 821 D CA 0.286 54.273 54.000 -0.022 0.000 0.864 821 D CB 0.055 40.842 40.800 -0.021 0.000 0.933 821 D HN 0.176 nan 8.370 nan 0.000 0.499 822 L N 0.888 122.008 121.223 -0.170 0.000 2.046 822 L HA -0.149 4.193 4.340 0.002 0.000 0.208 822 L C 2.186 178.876 176.870 -0.300 0.000 1.077 822 L CA 1.965 56.546 54.840 -0.433 0.000 0.747 822 L CB -0.577 40.939 42.059 -0.904 0.000 0.896 822 L HN 0.091 nan 8.230 nan 0.000 0.432 823 T N -4.250 110.208 114.554 -0.159 0.000 2.990 823 T HA 0.114 4.466 4.350 0.002 0.000 0.249 823 T C 0.951 175.634 174.700 -0.029 0.000 1.039 823 T CA 0.393 62.460 62.100 -0.056 0.000 1.036 823 T CB -0.573 68.299 68.868 0.008 0.000 0.994 823 T HN 0.561 nan 8.240 nan 0.000 0.489 824 V N 0.719 120.622 119.914 -0.018 0.000 5.257 824 V HA -0.263 3.859 4.120 0.002 0.000 0.265 824 V C 0.438 176.529 176.094 -0.004 0.000 0.646 824 V CA 0.789 63.090 62.300 0.002 0.000 0.650 824 V CB -3.565 28.277 31.823 0.032 0.000 0.424 824 V HN 0.738 nan 8.190 nan 0.000 0.862 825 T N -1.091 113.458 114.554 -0.008 0.000 3.799 825 T HA -0.272 4.080 4.350 0.002 0.000 0.358 825 T C 0.268 174.950 174.700 -0.029 0.000 0.759 825 T CA 1.579 63.669 62.100 -0.017 0.000 1.869 825 T CB -1.522 67.342 68.868 -0.007 0.000 1.837 825 T HN 1.311 nan 8.240 nan 0.000 0.762 826 N N 0.656 119.334 118.700 -0.036 0.000 2.476 826 N HA 0.309 5.050 4.740 0.002 0.000 0.257 826 N C -1.801 173.665 175.510 -0.072 0.000 0.970 826 N CA -2.389 50.634 53.050 -0.045 0.000 0.938 826 N CB 2.081 40.548 38.487 -0.033 0.000 1.144 826 N HN -0.091 nan 8.380 nan 0.000 0.500 827 P HA -0.183 nan 4.420 nan 0.000 0.218 827 P C 0.732 177.960 177.300 -0.121 0.000 1.152 827 P CA 1.733 64.765 63.100 -0.114 0.000 0.857 827 P CB 0.437 32.080 31.700 -0.094 0.000 0.787 828 K N -0.773 119.571 120.400 -0.094 0.000 2.097 828 K HA -0.066 4.255 4.320 0.002 0.000 0.205 828 K C 2.213 178.750 176.600 -0.105 0.000 1.050 828 K CA 1.124 57.352 56.287 -0.098 0.000 0.938 828 K CB -0.238 32.215 32.500 -0.078 0.000 0.718 828 K HN 0.137 nan 8.250 nan 0.000 0.442 829 R N 0.545 120.999 120.500 -0.076 0.000 2.119 829 R HA 0.056 4.397 4.340 0.002 0.000 0.222 829 R C 2.266 178.557 176.300 -0.016 0.000 1.088 829 R CA 0.764 56.853 56.100 -0.017 0.000 0.984 829 R CB -0.174 30.127 30.300 0.001 0.000 0.884 829 R HN 0.175 nan 8.270 nan 0.000 0.447 830 I N 0.683 121.190 120.570 -0.105 0.000 2.315 830 I HA -0.215 3.956 4.170 0.002 0.000 0.248 830 I C 2.547 178.482 176.117 -0.303 0.000 1.117 830 I CA 1.019 62.184 61.300 -0.226 0.000 1.404 830 I CB -0.327 37.478 38.000 -0.325 0.000 1.071 830 I HN 0.152 nan 8.210 nan 0.000 0.419 831 A N 0.454 123.127 122.820 -0.244 0.000 1.933 831 A HA -0.195 4.126 4.320 0.002 0.000 0.218 831 A C 2.379 179.823 177.584 -0.234 0.000 1.175 831 A CA 2.399 54.292 52.037 -0.239 0.000 0.628 831 A CB -1.022 17.865 19.000 -0.189 0.000 0.814 831 A HN 0.371 nan 8.150 nan 0.000 0.444 832 T N 0.318 114.719 114.554 -0.254 0.000 2.708 832 T HA -0.007 4.344 4.350 0.002 0.000 0.266 832 T C 2.251 176.721 174.700 -0.383 0.000 1.037 832 T CA 1.567 63.415 62.100 -0.420 0.000 1.146 832 T CB -0.488 67.976 68.868 -0.673 0.000 0.865 832 T HN 0.598 nan 8.240 nan 0.000 0.435 833 A N 1.074 123.827 122.820 -0.112 0.000 1.940 833 A HA -0.049 4.272 4.320 0.002 0.000 0.219 833 A C 2.287 179.973 177.584 0.170 0.000 1.176 833 A CA 1.255 53.417 52.037 0.208 0.000 0.631 833 A CB -0.821 18.448 19.000 0.448 0.000 0.814 833 A HN 0.531 nan 8.150 nan 0.000 0.446 834 I N -0.868 119.703 120.570 0.001 0.000 2.179 834 I HA -0.257 3.915 4.170 0.002 0.000 0.242 834 I C 2.574 178.686 176.117 -0.009 0.000 1.088 834 I CA 1.846 63.143 61.300 -0.005 0.000 1.357 834 I CB -0.352 37.500 38.000 -0.247 0.000 1.051 834 I HN 0.526 nan 8.210 nan 0.000 0.409 835 E N 1.414 121.560 120.200 -0.090 0.000 2.110 835 E HA -0.234 4.118 4.350 0.002 0.000 0.193 835 E C 1.838 178.403 176.600 -0.058 0.000 0.988 835 E CA 1.266 57.614 56.400 -0.087 0.000 0.804 835 E CB 0.128 29.742 29.700 -0.143 0.000 0.745 835 E HN 0.379 nan 8.360 nan 0.000 0.458 836 K N 0.240 120.598 120.400 -0.071 0.000 2.444 836 K HA 0.045 4.367 4.320 0.002 0.000 0.193 836 K C -0.186 176.456 176.600 0.070 0.000 1.024 836 K CA 0.134 56.415 56.287 -0.009 0.000 1.077 836 K CB 0.259 32.743 32.500 -0.028 0.000 0.833 836 K HN 0.015 nan 8.250 nan 0.000 0.517 837 K N -0.267 120.163 120.400 0.049 0.000 3.278 837 K HA -0.241 4.080 4.320 0.002 0.000 0.270 837 K C 0.538 177.059 176.600 -0.131 0.000 0.955 837 K CA 0.224 56.500 56.287 -0.018 0.000 0.723 837 K CB -1.324 31.248 32.500 0.120 0.000 1.382 837 K HN 0.339 nan 8.250 nan 0.000 0.461 838 A N -0.162 122.626 122.820 -0.054 0.000 2.030 838 A HA 0.453 4.774 4.320 0.002 0.000 0.215 838 A C 0.840 178.378 177.584 -0.076 0.000 1.164 838 A CA 1.336 53.437 52.037 0.107 0.000 0.697 838 A CB 0.284 19.421 19.000 0.229 0.000 0.827 838 A HN 0.689 nan 8.150 nan 0.000 0.457 839 A N -0.711 121.736 122.820 -0.623 0.000 2.493 839 A HA 0.563 4.884 4.320 0.002 0.000 0.300 839 A C -1.459 175.285 177.584 -1.400 0.000 1.152 839 A CA 0.224 51.778 52.037 -0.806 0.000 0.643 839 A CB 0.320 19.052 19.000 -0.446 0.000 1.316 839 A HN 0.306 nan 8.150 nan 0.000 0.469 840 D N -1.492 118.235 120.400 -1.122 0.000 2.712 840 D HA 0.549 5.190 4.640 0.002 0.000 0.300 840 D C -0.368 175.461 176.300 -0.784 0.000 1.521 840 D CA 0.708 53.983 54.000 -1.209 0.000 0.790 840 D CB 0.414 41.144 40.800 -0.116 0.000 1.155 840 D HN 1.437 nan 8.370 nan 0.000 0.456 841 A N 0.212 122.505 122.820 -0.878 0.000 2.555 841 A HA 0.567 4.889 4.320 0.002 0.000 0.297 841 A C -1.999 175.537 177.584 -0.081 0.000 1.060 841 A CA -0.939 50.972 52.037 -0.210 0.000 0.710 841 A CB 1.281 20.251 19.000 -0.051 0.000 1.282 841 A HN 0.218 nan 8.150 nan 0.000 0.399 842 L N 2.305 123.635 121.223 0.178 0.000 2.295 842 L HA 0.783 5.124 4.340 0.002 0.000 0.285 842 L C -0.930 175.965 176.870 0.043 0.000 1.035 842 L CA -0.630 54.319 54.840 0.182 0.000 0.806 842 L CB 1.312 43.482 42.059 0.184 0.000 1.214 842 L HN 0.700 nan 8.230 nan 0.000 0.426 843 L N 5.908 127.147 121.223 0.026 0.000 2.260 843 L HA 0.422 4.764 4.340 0.002 0.000 0.289 843 L C -0.804 176.075 176.870 0.014 0.000 1.057 843 L CA 0.155 54.996 54.840 0.003 0.000 0.811 843 L CB 0.882 42.940 42.059 -0.002 0.000 1.184 843 L HN 0.728 nan 8.230 nan 0.000 0.429 844 L N 6.194 127.425 121.223 0.014 0.000 2.255 844 L HA 0.431 4.773 4.340 0.002 0.000 0.289 844 L C -0.655 176.241 176.870 0.042 0.000 1.046 844 L CA -0.334 54.517 54.840 0.019 0.000 0.816 844 L CB 0.155 42.220 42.059 0.010 0.000 1.197 844 L HN 0.637 nan 8.230 nan 0.000 0.427 845 K N 4.368 124.789 120.400 0.035 0.000 2.507 845 K HA 0.175 4.497 4.320 0.002 0.000 0.253 845 K C 0.967 177.583 176.600 0.028 0.000 0.969 845 K CA -0.440 55.873 56.287 0.042 0.000 0.908 845 K CB 1.881 34.399 32.500 0.030 0.000 1.127 845 K HN 0.587 nan 8.250 nan 0.000 0.437 846 V N 0.322 120.258 119.914 0.037 0.000 2.380 846 V HA -0.310 3.811 4.120 0.002 0.000 0.251 846 V C 1.627 177.710 176.094 -0.018 0.000 1.063 846 V CA 2.059 64.365 62.300 0.009 0.000 1.055 846 V CB -0.545 31.272 31.823 -0.009 0.000 0.657 846 V HN 0.883 nan 8.190 nan 0.000 0.455 847 N N 0.113 118.803 118.700 -0.017 0.000 2.461 847 N HA -0.108 4.633 4.740 0.002 0.000 0.188 847 N C 1.681 177.180 175.510 -0.019 0.000 1.134 847 N CA 1.033 54.066 53.050 -0.028 0.000 0.878 847 N CB -0.158 38.309 38.487 -0.033 0.000 0.972 847 N HN 0.710 nan 8.380 nan 0.000 0.456 848 Q N -0.316 119.478 119.800 -0.009 0.000 2.245 848 Q HA 0.051 4.392 4.340 0.002 0.000 0.201 848 Q C 1.247 177.243 176.000 -0.006 0.000 0.955 848 Q CA 0.775 56.575 55.803 -0.005 0.000 0.870 848 Q CB 0.232 28.971 28.738 0.002 0.000 0.945 848 Q HN 0.333 nan 8.270 nan 0.000 0.461 849 I N -1.954 118.610 120.570 -0.010 0.000 3.616 849 I HA 0.183 4.355 4.170 0.002 0.000 0.296 849 I C 1.176 177.282 176.117 -0.018 0.000 1.226 849 I CA 1.380 62.673 61.300 -0.012 0.000 1.394 849 I CB 0.883 38.874 38.000 -0.014 0.000 1.171 849 I HN 0.209 nan 8.210 nan 0.000 0.442 850 G N 0.133 108.918 108.800 -0.025 0.000 2.278 850 G HA2 -0.187 3.774 3.960 0.002 0.000 0.210 850 G HA3 -0.187 3.774 3.960 0.002 0.000 0.210 850 G C 0.544 175.424 174.900 -0.035 0.000 1.000 850 G CA 0.299 45.380 45.100 -0.032 0.000 0.635 850 G HN 0.728 nan 8.290 nan 0.000 0.495 851 T N -2.114 112.425 114.554 -0.026 0.000 2.896 851 T HA 0.666 5.018 4.350 0.002 0.000 0.297 851 T C 0.909 175.599 174.700 -0.016 0.000 1.108 851 T CA 0.065 62.152 62.100 -0.021 0.000 1.004 851 T CB 2.069 70.939 68.868 0.004 0.000 1.159 851 T HN 0.934 nan 8.240 nan 0.000 0.499 852 L N 1.736 122.951 121.223 -0.014 0.000 2.056 852 L HA 0.103 4.444 4.340 0.002 0.000 0.207 852 L C 2.559 179.452 176.870 0.040 0.000 1.078 852 L CA 1.955 56.807 54.840 0.021 0.000 0.749 852 L CB -1.211 40.876 42.059 0.047 0.000 0.901 852 L HN 0.846 nan 8.230 nan 0.000 0.433 853 S N -0.247 115.473 115.700 0.033 0.000 2.359 853 S HA -0.225 4.247 4.470 0.002 0.000 0.224 853 S C 1.783 176.391 174.600 0.012 0.000 1.035 853 S CA 1.737 59.953 58.200 0.027 0.000 1.018 853 S CB -0.363 62.854 63.200 0.028 0.000 0.876 853 S HN 0.569 nan 8.310 nan 0.000 0.448 854 E N 0.849 121.052 120.200 0.005 0.000 2.106 854 E HA -0.059 4.292 4.350 0.002 0.000 0.192 854 E C 2.260 178.853 176.600 -0.012 0.000 0.984 854 E CA 1.126 57.521 56.400 -0.009 0.000 0.806 854 E CB -0.120 29.572 29.700 -0.012 0.000 0.750 854 E HN 0.333 nan 8.360 nan 0.000 0.458 855 S N 0.819 116.520 115.700 0.002 0.000 2.368 855 S HA -0.102 4.370 4.470 0.002 0.000 0.224 855 S C 2.025 176.629 174.600 0.007 0.000 1.029 855 S CA 0.720 58.925 58.200 0.008 0.000 0.988 855 S CB -0.112 63.110 63.200 0.036 0.000 0.838 855 S HN 0.201 nan 8.310 nan 0.000 0.462 856 I N 1.268 121.853 120.570 0.024 0.000 2.226 856 I HA -0.186 3.985 4.170 0.002 0.000 0.245 856 I C 2.510 178.627 176.117 0.000 0.000 1.100 856 I CA 1.124 62.441 61.300 0.027 0.000 1.374 856 I CB -0.234 37.787 38.000 0.036 0.000 1.057 856 I HN 0.175 nan 8.210 nan 0.000 0.413 857 K N 1.754 122.146 120.400 -0.014 0.000 2.057 857 K HA -0.132 4.190 4.320 0.002 0.000 0.207 857 K C 2.025 178.584 176.600 -0.069 0.000 1.049 857 K CA 1.825 58.091 56.287 -0.034 0.000 0.931 857 K CB -0.482 31.997 32.500 -0.035 0.000 0.714 857 K HN 0.270 nan 8.250 nan 0.000 0.440 858 A N 0.535 123.309 122.820 -0.076 0.000 1.908 858 A HA -0.077 4.244 4.320 0.002 0.000 0.218 858 A C 2.399 179.880 177.584 -0.172 0.000 1.181 858 A CA 2.219 54.186 52.037 -0.118 0.000 0.627 858 A CB -1.145 17.803 19.000 -0.088 0.000 0.818 858 A HN 0.437 nan 8.150 nan 0.000 0.445 859 A N -0.689 122.036 122.820 -0.158 0.000 1.877 859 A HA -0.219 4.102 4.320 0.002 0.000 0.216 859 A C 2.133 179.536 177.584 -0.301 0.000 1.186 859 A CA 1.700 53.556 52.037 -0.302 0.000 0.620 859 A CB -0.637 18.266 19.000 -0.162 0.000 0.822 859 A HN 0.661 nan 8.150 nan 0.000 0.443 860 Q N -0.457 119.307 119.800 -0.060 0.000 2.084 860 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 860 Q C 1.558 177.543 176.000 -0.025 0.000 0.978 860 Q CA 1.511 57.345 55.803 0.052 0.000 0.844 860 Q CB -0.283 28.480 28.738 0.042 0.000 0.898 860 Q HN 0.584 nan 8.270 nan 0.000 0.426 861 D N 0.030 120.358 120.400 -0.119 0.000 2.144 861 D HA -0.095 4.546 4.640 0.002 0.000 0.199 861 D C 2.017 178.153 176.300 -0.273 0.000 0.984 861 D CA 1.032 54.924 54.000 -0.181 0.000 0.834 861 D CB -0.167 40.502 40.800 -0.218 0.000 0.955 861 D HN 0.045 nan 8.370 nan 0.000 0.465 862 S N 0.232 115.728 115.700 -0.340 0.000 2.343 862 S HA -0.136 4.335 4.470 0.002 0.000 0.219 862 S C 1.796 176.318 174.600 -0.131 0.000 1.033 862 S CA 0.726 58.687 58.200 -0.398 0.000 1.014 862 S CB -0.410 62.584 63.200 -0.344 0.000 0.915 862 S HN 0.162 nan 8.310 nan 0.000 0.435 863 F N 1.927 121.867 119.950 -0.016 0.000 2.161 863 F HA -0.074 4.455 4.527 0.002 0.000 0.300 863 F C 2.580 178.375 175.800 -0.009 0.000 1.089 863 F CA 0.383 58.393 58.000 0.017 0.000 1.282 863 F CB -1.242 37.759 39.000 0.003 0.000 1.010 863 F HN 0.195 nan 8.300 nan 0.000 0.485 864 A N -0.406 122.489 122.820 0.125 0.000 2.019 864 A HA 0.098 4.419 4.320 0.002 0.000 0.219 864 A C 2.215 179.805 177.584 0.011 0.000 1.164 864 A CA 1.411 53.472 52.037 0.041 0.000 0.644 864 A CB -1.015 17.978 19.000 -0.012 0.000 0.805 864 A HN 0.255 nan 8.150 nan 0.000 0.449 865 A N -1.886 120.914 122.820 -0.033 0.000 2.275 865 A HA 0.441 4.763 4.320 0.002 0.000 0.212 865 A C 1.666 179.361 177.584 0.186 0.000 1.201 865 A CA 1.036 53.056 52.037 -0.029 0.000 0.843 865 A CB -0.829 17.985 19.000 -0.310 0.000 0.873 865 A HN 1.798 nan 8.150 nan 0.000 0.492 866 G N -2.345 106.594 108.800 0.232 0.000 2.143 866 G HA2 -0.263 3.698 3.960 0.002 0.000 0.249 866 G HA3 -0.263 3.698 3.960 0.002 0.000 0.249 866 G C -0.094 175.116 174.900 0.517 0.000 0.981 866 G CA 0.235 45.536 45.100 0.336 0.000 0.665 866 G HN 0.363 nan 8.290 nan 0.000 0.528 867 W N 0.411 121.785 121.300 0.123 0.000 2.129 867 W HA 0.626 5.287 4.660 0.002 0.000 0.349 867 W C 1.027 177.516 176.519 -0.050 0.000 1.279 867 W CA 0.315 57.680 57.345 0.033 0.000 1.306 867 W CB 0.540 29.976 29.460 -0.040 0.000 1.140 867 W HN 0.431 nan 8.180 nan 0.000 0.613 868 G N -0.144 108.653 108.800 -0.006 0.000 2.511 868 G HA2 0.604 4.565 3.960 0.002 0.000 0.316 868 G HA3 0.604 4.565 3.960 0.002 0.000 0.316 868 G C -1.784 173.127 174.900 0.018 0.000 1.210 868 G CA -0.699 44.339 45.100 -0.105 0.000 0.969 868 G HN 0.261 nan 8.290 nan 0.000 0.492 869 V N 0.950 120.886 119.914 0.037 0.000 2.524 869 V HA 0.391 4.512 4.120 0.002 0.000 0.297 869 V C -0.314 175.800 176.094 0.034 0.000 1.035 869 V CA -0.456 61.810 62.300 -0.056 0.000 0.867 869 V CB 1.643 33.276 31.823 -0.317 0.000 1.004 869 V HN 0.803 nan 8.190 nan 0.000 0.426 870 M N 5.894 125.493 119.600 -0.002 0.000 2.055 870 M HA 0.513 4.994 4.480 0.002 0.000 0.346 870 M C -0.839 175.461 176.300 0.001 0.000 1.074 870 M CA -0.410 54.880 55.300 -0.018 0.000 1.009 870 M CB 1.115 33.634 32.600 -0.135 0.000 1.423 870 M HN 0.476 nan 8.290 nan 0.000 0.410 871 V N 3.638 123.574 119.914 0.037 0.000 2.763 871 V HA 0.172 4.293 4.120 0.002 0.000 0.306 871 V C 0.271 176.394 176.094 0.047 0.000 1.059 871 V CA 0.268 62.599 62.300 0.052 0.000 1.138 871 V CB 1.242 33.107 31.823 0.070 0.000 0.940 871 V HN 0.907 nan 8.190 nan 0.000 0.489 872 S N 2.513 118.258 115.700 0.074 0.000 2.569 872 S HA 0.566 5.038 4.470 0.002 0.000 0.280 872 S C -0.539 174.182 174.600 0.201 0.000 1.111 872 S CA -0.831 57.437 58.200 0.114 0.000 0.887 872 S CB 1.207 64.479 63.200 0.121 0.000 1.095 872 S HN 0.977 nan 8.310 nan 0.000 0.476 873 H N 1.460 120.556 119.070 0.043 0.000 2.437 873 H HA 0.741 5.298 4.556 0.002 0.000 0.338 873 H C -0.133 175.214 175.328 0.031 0.000 1.495 873 H CA -1.184 54.891 56.048 0.045 0.000 1.453 873 H CB 0.473 30.263 29.762 0.046 0.000 1.707 873 H HN 0.273 nan 8.280 nan 0.000 0.655 874 R N -0.273 120.171 120.500 -0.092 0.000 2.828 874 R HA 0.133 4.474 4.340 0.002 0.000 0.264 874 R C 1.198 177.260 176.300 -0.397 0.000 1.022 874 R CA -0.329 55.651 56.100 -0.200 0.000 1.021 874 R CB 1.427 31.683 30.300 -0.074 0.000 1.163 874 R HN 0.930 nan 8.270 nan 0.000 0.494 875 S N -0.763 114.777 115.700 -0.266 0.000 2.399 875 S HA -0.045 4.426 4.470 0.002 0.000 0.231 875 S C 1.081 175.624 174.600 -0.095 0.000 1.022 875 S CA 0.749 58.836 58.200 -0.190 0.000 0.983 875 S CB -0.104 63.082 63.200 -0.023 0.000 0.803 875 S HN 0.669 nan 8.310 nan 0.000 0.480 876 G N 1.709 110.469 108.800 -0.068 0.000 2.504 876 G HA2 0.539 4.500 3.960 0.002 0.000 0.326 876 G HA3 0.539 4.500 3.960 0.002 0.000 0.326 876 G C -0.413 174.472 174.900 -0.024 0.000 1.073 876 G CA -0.441 44.643 45.100 -0.027 0.000 1.030 876 G HN 0.107 nan 8.290 nan 0.000 0.448 877 E N 0.399 120.599 120.200 0.001 0.000 2.390 877 E HA 0.706 5.057 4.350 0.002 0.000 0.249 877 E C 0.459 177.084 176.600 0.041 0.000 0.981 877 E CA -0.379 56.039 56.400 0.031 0.000 0.860 877 E CB 2.103 31.846 29.700 0.071 0.000 1.278 877 E HN 0.577 nan 8.360 nan 0.000 0.416 878 T N -2.946 111.641 114.554 0.054 0.000 2.654 878 T HA 0.216 4.568 4.350 0.002 0.000 0.289 878 T C 0.594 175.332 174.700 0.064 0.000 1.062 878 T CA -0.670 61.462 62.100 0.053 0.000 1.041 878 T CB 0.783 69.675 68.868 0.040 0.000 1.417 878 T HN 0.388 nan 8.240 nan 0.000 0.510 879 E N 0.398 120.635 120.200 0.061 0.000 2.511 879 E HA -0.030 4.322 4.350 0.002 0.000 0.196 879 E C 0.103 176.746 176.600 0.071 0.000 1.066 879 E CA -0.013 56.425 56.400 0.063 0.000 0.871 879 E CB -0.274 29.460 29.700 0.056 0.000 0.863 879 E HN 0.714 nan 8.360 nan 0.000 0.520 880 D N 1.977 122.424 120.400 0.078 0.000 2.414 880 D HA -0.019 4.622 4.640 0.002 0.000 0.242 880 D C 0.276 176.647 176.300 0.118 0.000 1.129 880 D CA 0.728 54.788 54.000 0.100 0.000 0.885 880 D CB 1.119 41.977 40.800 0.097 0.000 1.198 880 D HN 0.119 nan 8.370 nan 0.000 0.437 881 T N 0.854 115.489 114.554 0.135 0.000 3.200 881 T HA 0.043 4.394 4.350 0.002 0.000 0.284 881 T C 1.471 176.251 174.700 0.133 0.000 1.009 881 T CA -0.592 61.577 62.100 0.115 0.000 0.907 881 T CB -0.563 68.349 68.868 0.073 0.000 1.120 881 T HN 0.371 nan 8.240 nan 0.000 0.534 882 F N 3.279 123.261 119.950 0.054 0.000 2.115 882 F HA -0.099 4.429 4.527 0.002 0.000 0.300 882 F C 1.850 177.684 175.800 0.056 0.000 1.092 882 F CA 2.052 60.086 58.000 0.057 0.000 1.245 882 F CB -0.222 38.810 39.000 0.053 0.000 0.995 882 F HN 0.390 nan 8.300 nan 0.000 0.481 883 I N -1.428 119.273 120.570 0.219 0.000 2.700 883 I HA -0.081 4.091 4.170 0.002 0.000 0.261 883 I C 2.210 178.324 176.117 -0.006 0.000 1.219 883 I CA 1.211 62.584 61.300 0.121 0.000 1.463 883 I CB -1.169 36.926 38.000 0.159 0.000 1.092 883 I HN 0.129 nan 8.210 nan 0.000 0.452 884 A N 1.902 124.704 122.820 -0.031 0.000 1.873 884 A HA -0.191 4.130 4.320 0.002 0.000 0.215 884 A C 1.802 179.316 177.584 -0.117 0.000 1.186 884 A CA 2.151 54.143 52.037 -0.075 0.000 0.616 884 A CB -0.845 18.113 19.000 -0.070 0.000 0.823 884 A HN 0.482 nan 8.150 nan 0.000 0.442 885 D N -0.694 119.619 120.400 -0.146 0.000 2.178 885 D HA -0.087 4.554 4.640 0.002 0.000 0.202 885 D C 1.773 177.980 176.300 -0.155 0.000 0.974 885 D CA 0.934 54.863 54.000 -0.119 0.000 0.841 885 D CB -0.121 40.587 40.800 -0.153 0.000 0.953 885 D HN 0.317 nan 8.370 nan 0.000 0.478 886 L N 0.354 121.408 121.223 -0.283 0.000 2.017 886 L HA -0.102 4.240 4.340 0.002 0.000 0.208 886 L C 2.150 179.013 176.870 -0.013 0.000 1.073 886 L CA 1.352 56.093 54.840 -0.165 0.000 0.745 886 L CB -0.683 41.329 42.059 -0.078 0.000 0.894 886 L HN 0.021 nan 8.230 nan 0.000 0.432 887 V N -1.262 118.650 119.914 -0.004 0.000 2.490 887 V HA -0.219 3.903 4.120 0.002 0.000 0.250 887 V C 2.355 178.473 176.094 0.040 0.000 1.061 887 V CA 1.850 64.174 62.300 0.039 0.000 1.064 887 V CB 0.011 31.854 31.823 0.034 0.000 0.670 887 V HN 0.345 nan 8.190 nan 0.000 0.461 888 V N 0.600 120.508 119.914 -0.010 0.000 2.323 888 V HA -0.049 4.072 4.120 0.002 0.000 0.244 888 V C 2.730 178.899 176.094 0.125 0.000 1.041 888 V CA 1.909 64.207 62.300 -0.003 0.000 1.025 888 V CB -1.350 30.362 31.823 -0.185 0.000 0.656 888 V HN 0.610 nan 8.190 nan 0.000 0.451 889 G N -0.093 108.789 108.800 0.136 0.000 2.442 889 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 889 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 889 G C 1.466 176.444 174.900 0.129 0.000 1.141 889 G CA 0.776 45.984 45.100 0.179 0.000 0.763 889 G HN 0.496 nan 8.290 nan 0.000 0.554 890 L N -1.031 120.266 121.223 0.122 0.000 2.599 890 L HA 0.262 4.603 4.340 0.002 0.000 0.230 890 L C 1.682 178.636 176.870 0.141 0.000 1.141 890 L CA 0.023 54.964 54.840 0.169 0.000 0.877 890 L CB 0.037 42.233 42.059 0.229 0.000 1.009 890 L HN 0.226 nan 8.230 nan 0.000 0.447 891 R N 0.368 120.922 120.500 0.091 0.000 3.627 891 R HA -0.244 4.097 4.340 0.002 0.000 0.281 891 R C 1.585 177.902 176.300 0.028 0.000 1.140 891 R CA 0.757 56.872 56.100 0.026 0.000 0.761 891 R CB -1.471 28.784 30.300 -0.075 0.000 1.181 891 R HN 0.531 nan 8.270 nan 0.000 0.472 892 T N -4.173 110.483 114.554 0.171 0.000 2.867 892 T HA 0.042 4.394 4.350 0.002 0.000 0.268 892 T C 1.585 176.389 174.700 0.174 0.000 1.057 892 T CA 1.603 63.873 62.100 0.282 0.000 1.136 892 T CB 0.110 69.185 68.868 0.344 0.000 0.874 892 T HN 0.949 nan 8.240 nan 0.000 0.466 893 G N 1.173 110.051 108.800 0.130 0.000 2.176 893 G HA2 -0.197 3.764 3.960 0.002 0.000 0.253 893 G HA3 -0.197 3.764 3.960 0.002 0.000 0.253 893 G C -0.123 174.899 174.900 0.203 0.000 0.979 893 G CA 0.287 45.459 45.100 0.119 0.000 0.641 893 G HN 1.117 nan 8.290 nan 0.000 0.530 894 Q N -1.114 118.817 119.800 0.218 0.000 2.352 894 Q HA 0.789 5.131 4.340 0.002 0.000 0.270 894 Q C -1.147 174.959 176.000 0.177 0.000 1.006 894 Q CA -1.110 54.854 55.803 0.267 0.000 0.880 894 Q CB 2.257 31.188 28.738 0.322 0.000 1.392 894 Q HN 0.734 nan 8.270 nan 0.000 0.401 895 I N 0.934 121.629 120.570 0.207 0.000 2.894 895 I HA 0.577 4.749 4.170 0.002 0.000 0.302 895 I C -1.939 174.248 176.117 0.117 0.000 1.188 895 I CA -0.827 60.544 61.300 0.118 0.000 1.014 895 I CB 2.501 40.559 38.000 0.097 0.000 1.242 895 I HN 0.768 nan 8.210 nan 0.000 0.430 896 K N 4.026 124.425 120.400 -0.001 0.000 2.535 896 K HA 0.398 4.719 4.320 0.002 0.000 0.253 896 K C -0.822 175.541 176.600 -0.394 0.000 0.953 896 K CA -0.296 55.938 56.287 -0.088 0.000 0.863 896 K CB 1.556 34.018 32.500 -0.063 0.000 1.111 896 K HN 0.641 nan 8.250 nan 0.000 0.431 897 T N 2.073 116.333 114.554 -0.490 0.000 3.399 897 T HA 0.380 4.731 4.350 0.002 0.000 0.305 897 T C -0.142 174.248 174.700 -0.516 0.000 0.983 897 T CA 0.404 62.071 62.100 -0.722 0.000 0.967 897 T CB -0.020 68.741 68.868 -0.178 0.000 1.186 897 T HN 0.974 nan 8.240 nan 0.000 0.504 898 G N 0.941 109.489 108.800 -0.420 0.000 2.462 898 G HA2 0.388 4.349 3.960 0.002 0.000 0.685 898 G HA3 0.388 4.349 3.960 0.002 0.000 0.685 898 G C -0.224 174.643 174.900 -0.054 0.000 1.295 898 G CA -0.398 44.700 45.100 -0.003 0.000 0.941 898 G HN 0.739 nan 8.290 nan 0.000 0.554 899 A N 0.292 123.074 122.820 -0.063 0.000 2.272 899 A HA 0.831 5.152 4.320 0.002 0.000 0.275 899 A C -1.155 176.243 177.584 -0.309 0.000 1.096 899 A CA -0.484 51.427 52.037 -0.210 0.000 0.822 899 A CB 0.468 19.317 19.000 -0.251 0.000 1.088 899 A HN 0.833 nan 8.150 nan 0.000 0.495 900 P HA 0.311 nan 4.420 nan 0.000 0.246 900 P C -0.580 176.465 177.300 -0.425 0.000 1.686 900 P CA 0.742 63.599 63.100 -0.404 0.000 0.867 900 P CB -0.317 31.143 31.700 -0.400 0.000 1.733 901 A N 0.763 123.378 122.820 -0.343 0.000 2.520 901 A HA 0.729 5.050 4.320 0.002 0.000 0.298 901 A C -0.665 176.893 177.584 -0.042 0.000 1.051 901 A CA -0.727 51.215 52.037 -0.157 0.000 0.690 901 A CB 1.344 20.267 19.000 -0.129 0.000 1.281 901 A HN 0.136 nan 8.150 nan 0.000 0.402 902 R N 1.041 121.550 120.500 0.016 0.000 1.063 902 R HA -0.101 4.241 4.340 0.002 0.000 0.428 902 R C 0.427 176.748 176.300 0.035 0.000 1.336 902 R CA 0.506 56.628 56.100 0.038 0.000 0.920 902 R CB -1.406 28.922 30.300 0.048 0.000 2.969 902 R HN 0.831 nan 8.270 nan 0.000 0.513 903 S N 1.675 117.400 115.700 0.041 0.000 2.500 903 S HA -0.147 4.325 4.470 0.002 0.000 0.239 903 S C 1.670 176.301 174.600 0.052 0.000 0.989 903 S CA 1.313 59.539 58.200 0.043 0.000 0.951 903 S CB -0.062 63.164 63.200 0.042 0.000 0.759 903 S HN 0.696 nan 8.310 nan 0.000 0.523 904 E N 1.373 121.609 120.200 0.060 0.000 2.347 904 E HA -0.110 4.242 4.350 0.002 0.000 0.196 904 E C 1.422 178.075 176.600 0.089 0.000 1.008 904 E CA 0.584 57.029 56.400 0.074 0.000 0.852 904 E CB -0.036 29.710 29.700 0.076 0.000 0.783 904 E HN 0.348 nan 8.360 nan 0.000 0.505 905 R N 0.297 120.842 120.500 0.076 0.000 2.087 905 R HA 0.178 4.520 4.340 0.002 0.000 0.213 905 R C 2.479 178.804 176.300 0.041 0.000 1.137 905 R CA 0.111 56.251 56.100 0.067 0.000 1.022 905 R CB -0.913 29.411 30.300 0.042 0.000 0.920 905 R HN 0.156 nan 8.270 nan 0.000 0.451 906 L N 1.613 122.852 121.223 0.027 0.000 2.079 906 L HA -0.067 4.274 4.340 0.002 0.000 0.210 906 L C 2.464 179.361 176.870 0.046 0.000 1.081 906 L CA 1.852 56.710 54.840 0.029 0.000 0.752 906 L CB -1.650 40.423 42.059 0.023 0.000 0.896 906 L HN 0.151 nan 8.230 nan 0.000 0.433 907 A N 0.016 122.865 122.820 0.049 0.000 1.903 907 A HA -0.290 4.031 4.320 0.002 0.000 0.219 907 A C 2.375 179.989 177.584 0.050 0.000 1.191 907 A CA 2.195 54.263 52.037 0.051 0.000 0.638 907 A CB -0.420 18.614 19.000 0.058 0.000 0.823 907 A HN 0.271 nan 8.150 nan 0.000 0.451 908 K N -0.115 120.317 120.400 0.053 0.000 2.026 908 K HA 0.026 4.347 4.320 0.002 0.000 0.208 908 K C 1.831 178.453 176.600 0.037 0.000 1.048 908 K CA 1.354 57.666 56.287 0.041 0.000 0.929 908 K CB -0.640 31.888 32.500 0.046 0.000 0.713 908 K HN 0.515 nan 8.250 nan 0.000 0.439 909 L N 0.985 122.256 121.223 0.080 0.000 2.042 909 L HA -0.229 4.113 4.340 0.002 0.000 0.210 909 L C 1.841 178.811 176.870 0.166 0.000 1.076 909 L CA 1.130 56.079 54.840 0.181 0.000 0.749 909 L CB -0.577 41.581 42.059 0.166 0.000 0.893 909 L HN 0.240 nan 8.230 nan 0.000 0.432 910 N N -0.171 118.586 118.700 0.095 0.000 2.120 910 N HA -0.226 4.515 4.740 0.002 0.000 0.188 910 N C 1.889 177.420 175.510 0.036 0.000 1.024 910 N CA 1.127 54.222 53.050 0.075 0.000 0.852 910 N CB -0.265 38.253 38.487 0.052 0.000 1.003 910 N HN 0.296 nan 8.380 nan 0.000 0.424 911 Q N 0.938 120.744 119.800 0.010 0.000 2.124 911 Q HA 0.043 4.384 4.340 0.002 0.000 0.202 911 Q C 1.964 177.902 176.000 -0.104 0.000 0.977 911 Q CA 1.093 56.881 55.803 -0.025 0.000 0.850 911 Q CB -0.340 28.389 28.738 -0.015 0.000 0.901 911 Q HN 0.383 nan 8.270 nan 0.000 0.429 912 L N -0.464 120.647 121.223 -0.186 0.000 2.083 912 L HA -0.157 4.185 4.340 0.002 0.000 0.209 912 L C 2.249 178.896 176.870 -0.371 0.000 1.083 912 L CA 0.775 55.334 54.840 -0.467 0.000 0.752 912 L CB -0.395 41.066 42.059 -0.998 0.000 0.899 912 L HN 0.286 nan 8.230 nan 0.000 0.433 913 L N -0.663 120.522 121.223 -0.064 0.000 2.046 913 L HA -0.206 4.135 4.340 0.002 0.000 0.208 913 L C 2.834 179.698 176.870 -0.011 0.000 1.077 913 L CA 1.310 56.198 54.840 0.080 0.000 0.747 913 L CB -0.461 41.682 42.059 0.140 0.000 0.896 913 L HN 0.214 nan 8.230 nan 0.000 0.432 914 R N -0.053 120.429 120.500 -0.031 0.000 2.096 914 R HA -0.111 4.230 4.340 0.002 0.000 0.235 914 R C 2.252 178.512 176.300 -0.066 0.000 1.127 914 R CA 1.259 57.343 56.100 -0.027 0.000 0.968 914 R CB -0.377 29.920 30.300 -0.006 0.000 0.861 914 R HN 0.351 nan 8.270 nan 0.000 0.440 915 I N 0.662 121.144 120.570 -0.147 0.000 2.252 915 I HA -0.240 3.932 4.170 0.002 0.000 0.245 915 I C 2.649 178.600 176.117 -0.277 0.000 1.102 915 I CA 1.241 62.375 61.300 -0.277 0.000 1.385 915 I CB -0.291 37.417 38.000 -0.487 0.000 1.064 915 I HN 0.255 nan 8.210 nan 0.000 0.414 916 E N 1.272 121.343 120.200 -0.215 0.000 2.058 916 E HA -0.315 4.036 4.350 0.002 0.000 0.194 916 E C 2.144 178.703 176.600 -0.068 0.000 0.997 916 E CA 1.649 57.973 56.400 -0.127 0.000 0.801 916 E CB -0.088 29.589 29.700 -0.039 0.000 0.746 916 E HN 0.462 nan 8.360 nan 0.000 0.450 917 E N 0.558 120.732 120.200 -0.043 0.000 2.058 917 E HA -0.296 4.056 4.350 0.002 0.000 0.194 917 E C 2.076 178.665 176.600 -0.018 0.000 0.997 917 E CA 1.574 57.964 56.400 -0.016 0.000 0.801 917 E CB -0.142 29.556 29.700 -0.004 0.000 0.746 917 E HN 0.370 nan 8.360 nan 0.000 0.450 918 E N 0.134 120.316 120.200 -0.030 0.000 2.110 918 E HA -0.167 4.184 4.350 0.002 0.000 0.193 918 E C 2.215 178.809 176.600 -0.011 0.000 0.988 918 E CA 0.896 57.292 56.400 -0.007 0.000 0.804 918 E CB -0.004 29.710 29.700 0.023 0.000 0.745 918 E HN 0.360 nan 8.360 nan 0.000 0.458 919 L N -0.234 120.951 121.223 -0.064 0.000 2.270 919 L HA 0.137 4.478 4.340 0.002 0.000 0.210 919 L C 1.728 178.601 176.870 0.004 0.000 1.104 919 L CA 0.299 55.109 54.840 -0.050 0.000 0.804 919 L CB -0.630 41.333 42.059 -0.159 0.000 0.937 919 L HN 0.401 nan 8.230 nan 0.000 0.450 920 G N 1.994 110.794 108.800 -0.001 0.000 2.634 920 G HA2 -0.485 3.477 3.960 0.002 0.000 0.309 920 G HA3 -0.485 3.477 3.960 0.002 0.000 0.309 920 G C 0.439 175.359 174.900 0.034 0.000 1.265 920 G CA 0.820 45.931 45.100 0.018 0.000 0.998 920 G HN 0.582 nan 8.290 nan 0.000 0.551 921 D N 0.613 121.037 120.400 0.041 0.000 2.392 921 D HA 0.025 4.666 4.640 0.002 0.000 0.228 921 D C 1.494 177.833 176.300 0.064 0.000 1.003 921 D CA 1.294 55.323 54.000 0.048 0.000 0.917 921 D CB -0.568 40.256 40.800 0.041 0.000 0.890 921 D HN 0.599 nan 8.370 nan 0.000 0.532 922 N N -0.366 118.382 118.700 0.080 0.000 2.383 922 N HA 0.245 4.987 4.740 0.002 0.000 0.192 922 N C -0.220 175.394 175.510 0.173 0.000 1.141 922 N CA -0.117 53.009 53.050 0.127 0.000 0.851 922 N CB 0.346 38.932 38.487 0.166 0.000 0.976 922 N HN 0.223 nan 8.380 nan 0.000 0.465 923 A N 0.496 123.387 122.820 0.118 0.000 2.539 923 A HA 0.646 4.968 4.320 0.002 0.000 0.296 923 A C -0.673 176.973 177.584 0.104 0.000 1.073 923 A CA -0.643 51.469 52.037 0.125 0.000 0.700 923 A CB 1.293 20.333 19.000 0.066 0.000 1.296 923 A HN -0.045 nan 8.150 nan 0.000 0.405 924 V N -1.288 118.695 119.914 0.115 0.000 3.001 924 V HA 0.869 4.991 4.120 0.002 0.000 0.314 924 V C -0.657 175.553 176.094 0.194 0.000 1.099 924 V CA -0.914 61.466 62.300 0.133 0.000 0.989 924 V CB 1.611 33.488 31.823 0.091 0.000 1.040 924 V HN 1.137 nan 8.190 nan 0.000 0.434 925 F N 3.058 123.049 119.950 0.069 0.000 2.404 925 F HA 0.757 5.286 4.527 0.002 0.000 0.345 925 F C 1.226 177.085 175.800 0.098 0.000 1.110 925 F CA -0.185 57.871 58.000 0.094 0.000 1.130 925 F CB 1.589 40.646 39.000 0.095 0.000 1.129 925 F HN 0.879 nan 8.300 nan 0.000 0.500 926 A N 5.129 127.623 122.820 -0.543 0.000 1.940 926 A HA 0.181 4.502 4.320 0.002 0.000 0.219 926 A C 1.985 179.274 177.584 -0.492 0.000 1.176 926 A CA 1.526 53.318 52.037 -0.408 0.000 0.631 926 A CB -1.611 17.257 19.000 -0.219 0.000 0.814 926 A HN 1.682 nan 8.150 nan 0.000 0.446 927 G N -0.774 107.349 108.800 -1.130 0.000 2.652 927 G HA2 -0.425 3.536 3.960 0.002 0.000 0.318 927 G HA3 -0.425 3.536 3.960 0.002 0.000 0.318 927 G C 0.555 175.449 174.900 -0.011 0.000 1.295 927 G CA 0.959 45.810 45.100 -0.415 0.000 0.999 927 G HN 0.467 nan 8.290 nan 0.000 0.548 928 E N 1.375 121.627 120.200 0.087 0.000 2.401 928 E HA -0.003 4.348 4.350 0.002 0.000 0.199 928 E C 1.891 178.551 176.600 0.099 0.000 1.023 928 E CA 1.027 57.531 56.400 0.172 0.000 0.859 928 E CB -0.066 29.699 29.700 0.108 0.000 0.780 928 E HN 0.420 nan 8.360 nan 0.000 0.523 929 N N 0.284 118.998 118.700 0.023 0.000 2.276 929 N HA 0.003 4.745 4.740 0.002 0.000 0.212 929 N C 0.828 176.288 175.510 -0.084 0.000 1.127 929 N CA -0.026 52.993 53.050 -0.051 0.000 0.834 929 N CB 0.001 38.474 38.487 -0.022 0.000 1.014 929 N HN 0.295 nan 8.380 nan 0.000 0.491 930 F N 1.047 121.002 119.950 0.008 0.000 2.115 930 F HA -0.249 4.279 4.527 0.002 0.000 0.300 930 F C 2.343 178.201 175.800 0.097 0.000 1.092 930 F CA 1.392 59.421 58.000 0.048 0.000 1.245 930 F CB -0.874 38.205 39.000 0.132 0.000 0.995 930 F HN 0.089 nan 8.300 nan 0.000 0.481 931 H N -0.356 118.116 119.070 -0.996 0.000 2.352 931 H HA -0.122 4.435 4.556 0.003 0.000 0.299 931 H C 0.723 175.809 175.328 -0.403 0.000 1.097 931 H CA 2.257 57.891 56.048 -0.690 0.000 1.311 931 H CB -0.437 28.775 29.762 -0.917 0.000 1.377 931 H HN 0.400 nan 8.280 nan 0.000 0.504 932 H N -0.769 118.185 119.070 -0.193 0.000 2.505 932 H HA 0.251 4.808 4.556 0.002 0.000 0.260 932 H C 1.586 176.846 175.328 -0.114 0.000 1.232 932 H CA 0.421 56.371 56.048 -0.163 0.000 0.991 932 H CB 0.222 29.909 29.762 -0.125 0.000 1.729 932 H HN 0.537 nan 8.280 nan 0.000 0.561 933 G N 1.070 109.880 108.800 0.016 0.000 2.450 933 G HA2 -0.278 3.684 3.960 0.002 0.000 0.220 933 G HA3 -0.278 3.684 3.960 0.002 0.000 0.220 933 G C 1.477 176.327 174.900 -0.083 0.000 1.130 933 G CA 0.909 46.003 45.100 -0.010 0.000 0.760 933 G HN 0.492 nan 8.290 nan 0.000 0.557 934 D N 0.471 120.756 120.400 -0.192 0.000 2.309 934 D HA -0.080 4.561 4.640 0.002 0.000 0.212 934 D C 1.627 177.761 176.300 -0.277 0.000 0.968 934 D CA 0.681 54.438 54.000 -0.404 0.000 0.882 934 D CB -0.137 40.017 40.800 -1.076 0.000 0.918 934 D HN 0.157 nan 8.370 nan 0.000 0.503 935 K N 0.189 120.487 120.400 -0.170 0.000 2.404 935 K HA 0.229 4.550 4.320 0.002 0.000 0.194 935 K C 1.206 177.747 176.600 -0.097 0.000 1.023 935 K CA -0.262 55.941 56.287 -0.139 0.000 1.094 935 K CB 0.476 32.889 32.500 -0.145 0.000 0.841 935 K HN 0.293 nan 8.250 nan 0.000 0.523 936 L N 0.000 121.175 121.223 -0.079 0.000 2.949 936 L HA 0.000 4.341 4.340 0.002 0.000 0.249 936 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 936 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 936 L HN 0.000 nan 8.230 nan 0.000 0.502