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 1p48_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 GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD QGGVAPNIQT 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 0.000 177.615 177.584 0.052 0.000 1.274 501 A CA 0.000 52.050 52.037 0.022 0.000 0.836 501 A CB 0.000 19.007 19.000 0.011 0.000 0.831 502 V N 3.229 123.185 119.914 0.071 0.000 2.439 502 V HA 0.326 4.447 4.120 0.002 0.000 0.271 502 V C 1.465 177.614 176.094 0.092 0.000 1.040 502 V CA 0.957 63.325 62.300 0.114 0.000 1.002 502 V CB 0.873 32.818 31.823 0.204 0.000 1.000 502 V HN 1.287 nan 8.190 nan 0.000 0.477 503 S N 3.064 118.812 115.700 0.080 0.000 2.524 503 S HA 0.273 4.745 4.470 0.002 0.000 0.215 503 S C 0.352 174.991 174.600 0.065 0.000 0.986 503 S CA -0.222 58.014 58.200 0.060 0.000 0.911 503 S CB 0.209 63.434 63.200 0.042 0.000 0.805 503 S HN 0.713 nan 8.310 nan 0.000 0.501 504 K N 0.303 120.752 120.400 0.081 0.000 2.589 504 K HA 0.502 4.823 4.320 0.002 0.000 0.265 504 K C -2.349 174.305 176.600 0.089 0.000 0.935 504 K CA -0.539 55.796 56.287 0.080 0.000 0.850 504 K CB 2.157 34.687 32.500 0.051 0.000 1.372 504 K HN 0.026 nan 8.250 nan 0.000 0.420 505 V N 4.158 124.129 119.914 0.094 0.000 2.531 505 V HA 0.502 4.623 4.120 0.002 0.000 0.301 505 V C -1.429 174.746 176.094 0.135 0.000 1.034 505 V CA -0.741 61.593 62.300 0.056 0.000 0.865 505 V CB 1.366 33.170 31.823 -0.031 0.000 0.995 505 V HN 0.739 nan 8.190 nan 0.000 0.424 506 Y N 3.426 123.709 120.300 -0.028 0.000 2.524 506 Y HA 0.842 5.393 4.550 0.002 0.000 0.347 506 Y C -0.346 175.535 175.900 -0.031 0.000 1.005 506 Y CA -0.646 57.441 58.100 -0.021 0.000 1.025 506 Y CB 2.147 40.600 38.460 -0.011 0.000 1.275 506 Y HN 0.784 nan 8.280 nan 0.000 0.460 507 A N 5.660 127.958 122.820 -0.869 0.000 2.475 507 A HA 0.955 5.277 4.320 0.002 0.000 0.301 507 A C -1.367 175.704 177.584 -0.855 0.000 1.059 507 A CA -0.904 50.748 52.037 -0.642 0.000 0.710 507 A CB 1.780 20.573 19.000 -0.344 0.000 1.288 507 A HN 0.921 nan 8.150 nan 0.000 0.408 508 R N -0.088 120.140 120.500 -0.453 0.000 2.781 508 R HA 0.772 5.113 4.340 0.002 0.000 0.269 508 R C -1.179 175.001 176.300 -0.201 0.000 1.025 508 R CA -0.605 55.326 56.100 -0.282 0.000 0.914 508 R CB 1.249 31.488 30.300 -0.103 0.000 1.236 508 R HN 0.444 nan 8.270 nan 0.000 0.465 509 S N 0.489 116.084 115.700 -0.174 0.000 2.499 509 S HA 0.537 5.008 4.470 0.002 0.000 0.279 509 S C -0.189 174.291 174.600 -0.199 0.000 1.219 509 S CA -0.517 57.525 58.200 -0.263 0.000 1.062 509 S CB 1.327 64.303 63.200 -0.373 0.000 0.978 509 S HN 0.503 nan 8.310 nan 0.000 0.489 510 V N 1.022 120.784 119.914 -0.253 0.000 3.160 510 V HA 0.707 4.828 4.120 0.002 0.000 0.310 510 V C -1.918 174.024 176.094 -0.253 0.000 1.181 510 V CA -1.115 61.120 62.300 -0.108 0.000 1.047 510 V CB 1.016 32.832 31.823 -0.012 0.000 1.068 510 V HN 0.697 nan 8.190 nan 0.000 0.441 511 Y N 1.384 121.651 120.300 -0.054 0.000 2.361 511 Y HA 0.651 5.202 4.550 0.002 0.000 0.332 511 Y C 0.380 176.259 175.900 -0.035 0.000 1.101 511 Y CA -0.466 57.604 58.100 -0.050 0.000 1.137 511 Y CB 1.138 39.598 38.460 -0.001 0.000 1.207 511 Y HN 0.990 nan 8.280 nan 0.000 0.463 512 D N -1.067 119.377 120.400 0.075 0.000 2.506 512 D HA 0.106 4.748 4.640 0.002 0.000 0.272 512 D C 1.064 177.409 176.300 0.074 0.000 1.214 512 D CA -0.321 53.706 54.000 0.044 0.000 1.067 512 D CB 0.349 41.143 40.800 -0.010 0.000 1.117 512 D HN 0.409 nan 8.370 nan 0.000 0.578 513 S N -1.117 114.612 115.700 0.048 0.000 2.493 513 S HA -0.164 4.307 4.470 0.002 0.000 0.243 513 S C 1.425 176.056 174.600 0.052 0.000 0.991 513 S CA 0.549 58.779 58.200 0.050 0.000 0.957 513 S CB -0.420 62.805 63.200 0.041 0.000 0.756 513 S HN 0.503 nan 8.310 nan 0.000 0.521 514 R N 0.278 120.809 120.500 0.051 0.000 2.362 514 R HA 0.277 4.618 4.340 0.002 0.000 0.227 514 R C 1.247 177.604 176.300 0.094 0.000 0.905 514 R CA 0.395 56.529 56.100 0.057 0.000 1.067 514 R CB 0.174 30.494 30.300 0.034 0.000 1.078 514 R HN 0.560 nan 8.270 nan 0.000 0.516 515 G N 1.378 110.259 108.800 0.134 0.000 2.137 515 G HA2 -0.284 3.677 3.960 0.002 0.000 0.237 515 G HA3 -0.284 3.677 3.960 0.002 0.000 0.237 515 G C -0.482 174.608 174.900 0.318 0.000 1.002 515 G CA -0.051 45.191 45.100 0.237 0.000 0.702 515 G HN 0.397 nan 8.290 nan 0.000 0.515 516 N N 0.993 119.781 118.700 0.147 0.000 2.405 516 N HA 0.557 5.298 4.740 0.002 0.000 0.299 516 N C -2.738 172.642 175.510 -0.218 0.000 1.075 516 N CA -1.891 51.165 53.050 0.009 0.000 0.884 516 N CB 1.880 40.358 38.487 -0.016 0.000 1.194 516 N HN 0.010 nan 8.380 nan 0.000 0.491 517 P HA 0.063 nan 4.420 nan 0.000 0.269 517 P C -0.557 176.466 177.300 -0.461 0.000 1.215 517 P CA 0.085 62.704 63.100 -0.801 0.000 0.780 517 P CB 0.911 31.869 31.700 -1.235 0.000 0.898 518 T N 0.336 114.649 114.554 -0.402 0.000 2.792 518 T HA 0.384 4.735 4.350 0.002 0.000 0.303 518 T C -1.334 173.221 174.700 -0.242 0.000 1.310 518 T CA -0.577 61.367 62.100 -0.259 0.000 1.007 518 T CB 0.696 69.463 68.868 -0.168 0.000 1.335 518 T HN -0.035 nan 8.240 nan 0.000 0.504 519 V N 2.708 122.511 119.914 -0.185 0.000 2.498 519 V HA 0.545 4.666 4.120 0.002 0.000 0.279 519 V C 0.211 176.223 176.094 -0.136 0.000 1.048 519 V CA -0.350 61.847 62.300 -0.171 0.000 0.967 519 V CB 1.194 32.926 31.823 -0.152 0.000 0.988 519 V HN 0.842 nan 8.190 nan 0.000 0.473 520 E N 3.724 123.842 120.200 -0.136 0.000 2.210 520 E HA 0.662 5.014 4.350 0.002 0.000 0.266 520 E C -1.802 174.732 176.600 -0.109 0.000 0.883 520 E CA -0.497 55.846 56.400 -0.094 0.000 0.761 520 E CB 2.159 31.823 29.700 -0.061 0.000 1.156 520 E HN 0.462 nan 8.360 nan 0.000 0.412 521 V N 3.870 123.738 119.914 -0.077 0.000 2.680 521 V HA 0.406 4.527 4.120 0.002 0.000 0.309 521 V C -0.625 175.468 176.094 -0.001 0.000 1.052 521 V CA -0.724 61.533 62.300 -0.072 0.000 0.908 521 V CB 1.947 33.714 31.823 -0.094 0.000 1.001 521 V HN 0.743 nan 8.190 nan 0.000 0.431 522 E N 3.166 123.393 120.200 0.045 0.000 2.222 522 E HA 0.592 4.943 4.350 0.002 0.000 0.267 522 E C -1.632 175.021 176.600 0.090 0.000 0.884 522 E CA -0.860 55.593 56.400 0.088 0.000 0.764 522 E CB 2.800 32.573 29.700 0.123 0.000 1.169 522 E HN 0.318 nan 8.360 nan 0.000 0.413 523 L N 2.067 123.362 121.223 0.120 0.000 2.333 523 L HA 0.350 4.691 4.340 0.002 0.000 0.280 523 L C -0.704 176.284 176.870 0.197 0.000 1.004 523 L CA -0.171 54.749 54.840 0.133 0.000 0.820 523 L CB 2.027 44.163 42.059 0.128 0.000 1.247 523 L HN 0.459 nan 8.230 nan 0.000 0.416 524 T N 2.455 117.091 114.554 0.136 0.000 2.771 524 T HA 0.701 5.052 4.350 0.002 0.000 0.281 524 T C 0.099 174.886 174.700 0.144 0.000 0.982 524 T CA -0.498 61.668 62.100 0.110 0.000 0.978 524 T CB 1.144 70.039 68.868 0.045 0.000 0.930 524 T HN 0.737 nan 8.240 nan 0.000 0.447 525 T N -0.925 113.743 114.554 0.189 0.000 2.742 525 T HA 0.410 4.761 4.350 0.002 0.000 0.282 525 T C 1.058 175.832 174.700 0.124 0.000 1.025 525 T CA -0.860 61.340 62.100 0.166 0.000 1.020 525 T CB 1.438 70.434 68.868 0.213 0.000 1.317 525 T HN 0.428 nan 8.240 nan 0.000 0.538 526 E N 0.313 120.570 120.200 0.094 0.000 2.472 526 E HA -0.063 4.289 4.350 0.002 0.000 0.200 526 E C 0.862 177.509 176.600 0.079 0.000 1.046 526 E CA 0.639 57.077 56.400 0.064 0.000 0.871 526 E CB -0.142 29.583 29.700 0.043 0.000 0.806 526 E HN 0.509 nan 8.360 nan 0.000 0.533 527 K N 0.655 121.145 120.400 0.150 0.000 2.367 527 K HA 0.254 4.575 4.320 0.002 0.000 0.194 527 K C 1.001 177.678 176.600 0.128 0.000 1.027 527 K CA 0.687 57.090 56.287 0.193 0.000 1.075 527 K CB 1.090 33.777 32.500 0.312 0.000 0.845 527 K HN 0.299 nan 8.250 nan 0.000 0.529 528 G N 0.091 108.905 108.800 0.023 0.000 2.298 528 G HA2 -0.113 3.848 3.960 0.002 0.000 0.309 528 G HA3 -0.113 3.848 3.960 0.002 0.000 0.309 528 G C -1.540 173.088 174.900 -0.453 0.000 1.279 528 G CA -0.751 44.204 45.100 -0.242 0.000 1.042 528 G HN -0.129 nan 8.290 nan 0.000 0.480 529 V N 0.630 120.176 119.914 -0.613 0.000 2.398 529 V HA 0.708 4.829 4.120 0.002 0.000 0.286 529 V C -0.705 174.935 176.094 -0.758 0.000 1.026 529 V CA -0.376 61.637 62.300 -0.478 0.000 0.868 529 V CB 1.018 32.714 31.823 -0.211 0.000 0.982 529 V HN 0.580 nan 8.190 nan 0.000 0.443 530 F N 3.877 123.840 119.950 0.023 0.000 2.449 530 F HA 0.635 5.162 4.527 0.000 0.000 0.342 530 F C 0.292 176.108 175.800 0.027 0.000 1.127 530 F CA -0.600 57.417 58.000 0.028 0.000 0.975 530 F CB 1.448 40.465 39.000 0.029 0.000 1.146 530 F HN 0.323 nan 8.300 nan 0.000 0.444 531 R N 1.814 122.406 120.500 0.152 0.000 2.460 531 R HA 0.765 5.106 4.340 0.002 0.000 0.303 531 R C -1.174 175.186 176.300 0.101 0.000 0.968 531 R CA -0.286 55.873 56.100 0.098 0.000 0.889 531 R CB 1.429 31.765 30.300 0.060 0.000 1.123 531 R HN 0.742 nan 8.270 nan 0.000 0.455 532 S N 4.275 120.007 115.700 0.053 0.000 2.541 532 S HA 0.548 5.020 4.470 0.002 0.000 0.280 532 S C -0.790 173.802 174.600 -0.014 0.000 1.112 532 S CA -0.664 57.551 58.200 0.025 0.000 0.925 532 S CB 1.454 64.638 63.200 -0.027 0.000 1.067 532 S HN 0.505 nan 8.310 nan 0.000 0.479 533 I N 1.891 122.454 120.570 -0.012 0.000 2.530 533 I HA 0.475 4.646 4.170 0.002 0.000 0.297 533 I C -0.668 175.419 176.117 -0.050 0.000 1.011 533 I CA -1.151 60.130 61.300 -0.031 0.000 1.107 533 I CB 1.844 39.840 38.000 -0.007 0.000 1.285 533 I HN 0.236 nan 8.210 nan 0.000 0.436 534 V N 6.998 126.869 119.914 -0.072 0.000 2.465 534 V HA 0.310 4.432 4.120 0.002 0.000 0.279 534 V C -1.853 174.202 176.094 -0.065 0.000 1.045 534 V CA -1.225 61.028 62.300 -0.079 0.000 0.938 534 V CB 0.999 32.765 31.823 -0.095 0.000 0.986 534 V HN 0.622 nan 8.190 nan 0.000 0.467 535 P HA 0.377 nan 4.420 nan 0.000 0.281 535 P C -0.830 176.433 177.300 -0.062 0.000 1.281 535 P CA -0.566 62.508 63.100 -0.043 0.000 0.811 535 P CB 1.709 33.398 31.700 -0.019 0.000 1.154 536 S N -1.074 114.583 115.700 -0.070 0.000 2.572 536 S HA 0.632 5.103 4.470 0.002 0.000 0.274 536 S C -0.263 174.279 174.600 -0.097 0.000 1.150 536 S CA -0.624 57.527 58.200 -0.081 0.000 0.944 536 S CB 0.511 63.660 63.200 -0.084 0.000 1.071 536 S HN 0.643 nan 8.310 nan 0.000 0.479 537 G N 1.737 110.479 108.800 -0.096 0.000 2.502 537 G HA2 0.647 4.609 3.960 0.002 0.000 0.305 537 G HA3 0.647 4.609 3.960 0.002 0.000 0.305 537 G C 0.666 175.480 174.900 -0.143 0.000 1.190 537 G CA -0.073 44.956 45.100 -0.118 0.000 0.933 537 G HN 1.007 nan 8.290 nan 0.000 0.503 538 A N -0.169 122.532 122.820 -0.198 0.000 2.010 538 A HA 0.324 4.645 4.320 0.002 0.000 0.210 538 A C 1.790 179.298 177.584 -0.126 0.000 1.479 538 A CA 1.104 52.944 52.037 -0.328 0.000 0.748 538 A CB -0.396 18.143 19.000 -0.768 0.000 1.125 538 A HN 1.212 nan 8.150 nan 0.000 0.522 539 S N 2.231 117.894 115.700 -0.062 0.000 4.183 539 S HA 0.312 4.784 4.470 0.002 0.000 0.195 539 S C 0.292 174.882 174.600 -0.016 0.000 1.421 539 S CA 0.193 58.408 58.200 0.026 0.000 0.920 539 S CB -1.402 61.828 63.200 0.050 0.000 1.525 539 S HN 0.648 nan 8.310 nan 0.000 0.447 540 T N 0.017 114.558 114.554 -0.022 0.000 2.870 540 T HA 0.517 4.868 4.350 0.002 0.000 0.300 540 T C 0.788 175.468 174.700 -0.033 0.000 0.989 540 T CA -0.427 61.654 62.100 -0.032 0.000 1.139 540 T CB 0.821 69.668 68.868 -0.034 0.000 0.920 540 T HN 0.533 nan 8.240 nan 0.000 0.537 541 G N 1.276 110.056 108.800 -0.033 0.000 2.491 541 G HA2 0.286 4.247 3.960 0.002 0.000 0.242 541 G HA3 0.286 4.247 3.960 0.002 0.000 0.242 541 G C 1.011 175.866 174.900 -0.075 0.000 1.266 541 G CA -0.553 44.523 45.100 -0.040 0.000 0.844 541 G HN 0.831 nan 8.290 nan 0.000 0.571 542 V N 1.558 121.379 119.914 -0.155 0.000 2.867 542 V HA -0.117 4.004 4.120 0.002 0.000 0.260 542 V C 1.928 177.836 176.094 -0.309 0.000 1.099 542 V CA 1.896 64.046 62.300 -0.251 0.000 1.122 542 V CB -0.800 30.817 31.823 -0.344 0.000 0.708 542 V HN 0.814 nan 8.190 nan 0.000 0.490 543 H N -0.571 118.485 119.070 -0.023 0.000 2.551 543 H HA 0.278 4.835 4.556 0.002 0.000 0.271 543 H C 0.920 176.234 175.328 -0.022 0.000 0.984 543 H CA -0.245 55.791 56.048 -0.019 0.000 1.164 543 H CB 0.163 29.914 29.762 -0.018 0.000 1.437 543 H HN 0.520 nan 8.280 nan 0.000 0.550 544 E N 1.143 121.371 120.200 0.046 0.000 2.436 544 E HA 0.213 4.565 4.350 0.002 0.000 0.262 544 E C 0.264 176.869 176.600 0.008 0.000 1.063 544 E CA -0.187 56.224 56.400 0.018 0.000 0.944 544 E CB 0.766 30.461 29.700 -0.008 0.000 0.950 544 E HN 0.352 nan 8.360 nan 0.000 0.444 545 A N 2.289 125.108 122.820 -0.001 0.000 2.466 545 A HA 0.043 4.365 4.320 0.002 0.000 0.238 545 A C -0.102 177.470 177.584 -0.019 0.000 1.074 545 A CA -0.370 51.660 52.037 -0.010 0.000 0.774 545 A CB 0.159 19.148 19.000 -0.018 0.000 1.015 545 A HN 0.504 nan 8.150 nan 0.000 0.498 546 L N 1.005 122.215 121.223 -0.022 0.000 2.513 546 L HA 0.118 4.459 4.340 0.002 0.000 0.272 546 L C 0.670 177.520 176.870 -0.033 0.000 1.187 546 L CA 0.700 55.524 54.840 -0.027 0.000 0.895 546 L CB 0.235 42.278 42.059 -0.027 0.000 1.147 546 L HN 0.751 nan 8.230 nan 0.000 0.483 547 E N 6.307 126.486 120.200 -0.034 0.000 2.035 547 E HA 0.148 4.499 4.350 0.002 0.000 0.271 547 E C -0.477 176.102 176.600 -0.036 0.000 0.953 547 E CA -0.534 55.842 56.400 -0.041 0.000 0.777 547 E CB 0.739 30.413 29.700 -0.045 0.000 1.104 547 E HN 0.721 nan 8.360 nan 0.000 0.408 548 M N 5.325 124.904 119.600 -0.035 0.000 2.251 548 M HA 0.131 4.612 4.480 0.002 0.000 0.346 548 M C -0.764 175.529 176.300 -0.011 0.000 1.499 548 M CA 0.173 55.460 55.300 -0.021 0.000 1.128 548 M CB 0.138 32.728 32.600 -0.017 0.000 1.809 548 M HN 0.289 nan 8.290 nan 0.000 0.464 549 R N 3.393 123.898 120.500 0.008 0.000 2.711 549 R HA 0.268 4.609 4.340 0.002 0.000 0.284 549 R C 0.107 176.464 176.300 0.095 0.000 0.968 549 R CA -0.661 55.452 56.100 0.022 0.000 0.924 549 R CB 1.237 31.544 30.300 0.011 0.000 1.162 549 R HN 0.692 nan 8.270 nan 0.000 0.465 550 D N 0.692 121.167 120.400 0.125 0.000 2.117 550 D HA -0.029 4.612 4.640 0.002 0.000 0.198 550 D C 1.055 177.460 176.300 0.175 0.000 0.982 550 D CA 1.795 55.936 54.000 0.234 0.000 0.828 550 D CB 0.139 41.009 40.800 0.117 0.000 0.967 550 D HN 0.894 nan 8.370 nan 0.000 0.464 551 G N 1.180 110.048 108.800 0.114 0.000 2.143 551 G HA2 -0.251 3.710 3.960 0.002 0.000 0.249 551 G HA3 -0.251 3.710 3.960 0.002 0.000 0.249 551 G C -0.089 174.863 174.900 0.088 0.000 0.981 551 G CA 0.306 45.459 45.100 0.088 0.000 0.665 551 G HN 0.372 nan 8.290 nan 0.000 0.528 552 D N 0.604 121.067 120.400 0.103 0.000 2.422 552 D HA 0.335 4.977 4.640 0.002 0.000 0.227 552 D C 1.516 177.861 176.300 0.075 0.000 1.190 552 D CA -0.435 53.614 54.000 0.083 0.000 0.905 552 D CB 0.260 41.109 40.800 0.083 0.000 1.034 552 D HN 0.339 nan 8.370 nan 0.000 0.507 553 K N 1.168 121.601 120.400 0.056 0.000 2.519 553 K HA -0.085 4.237 4.320 0.002 0.000 0.196 553 K C 1.544 178.162 176.600 0.031 0.000 1.041 553 K CA 0.713 57.030 56.287 0.050 0.000 0.954 553 K CB 0.119 32.642 32.500 0.039 0.000 0.774 553 K HN 0.356 nan 8.250 nan 0.000 0.480 554 S N 0.016 115.725 115.700 0.015 0.000 2.548 554 S HA 0.080 4.551 4.470 0.002 0.000 0.215 554 S C 0.353 174.918 174.600 -0.058 0.000 0.976 554 S CA -0.101 58.089 58.200 -0.017 0.000 0.908 554 S CB 0.280 63.466 63.200 -0.023 0.000 0.781 554 S HN -0.055 nan 8.310 nan 0.000 0.519 555 K N 0.916 121.294 120.400 -0.038 0.000 2.471 555 K HA 0.192 4.513 4.320 0.002 0.000 0.252 555 K C -0.746 175.901 176.600 0.078 0.000 0.938 555 K CA -0.544 55.658 56.287 -0.142 0.000 0.796 555 K CB 0.923 33.313 32.500 -0.184 0.000 1.161 555 K HN 0.267 nan 8.250 nan 0.000 0.425 556 W N 3.717 125.034 121.300 0.028 0.000 5.271 556 W HA -0.253 4.409 4.660 0.002 0.000 0.364 556 W C 0.073 176.609 176.519 0.027 0.000 1.342 556 W CA 0.488 57.853 57.345 0.034 0.000 0.899 556 W CB -1.799 27.660 29.460 -0.001 0.000 2.450 556 W HN 0.785 nan 8.180 nan 0.000 1.508 557 M N -1.899 117.806 119.600 0.175 0.000 2.818 557 M HA -0.259 4.222 4.480 0.002 0.000 0.194 557 M C 1.419 177.792 176.300 0.121 0.000 0.586 557 M CA 2.411 57.785 55.300 0.124 0.000 0.664 557 M CB -2.590 30.084 32.600 0.123 0.000 2.418 557 M HN 1.031 nan 8.290 nan 0.000 0.517 558 G N -0.284 108.605 108.800 0.148 0.000 2.176 558 G HA2 -0.309 3.652 3.960 0.002 0.000 0.253 558 G HA3 -0.309 3.652 3.960 0.002 0.000 0.253 558 G C 0.613 175.585 174.900 0.120 0.000 0.979 558 G CA 0.604 45.779 45.100 0.124 0.000 0.641 558 G HN 0.555 nan 8.290 nan 0.000 0.530 559 K N 0.810 121.293 120.400 0.139 0.000 2.493 559 K HA 0.400 4.722 4.320 0.002 0.000 0.207 559 K C 1.470 178.047 176.600 -0.039 0.000 1.033 559 K CA 0.088 56.405 56.287 0.050 0.000 1.161 559 K CB 0.747 33.263 32.500 0.026 0.000 0.873 559 K HN 0.395 nan 8.250 nan 0.000 0.491 560 G N 0.791 109.627 108.800 0.059 0.000 2.614 560 G HA2 0.153 4.115 3.960 0.002 0.000 0.239 560 G HA3 0.153 4.115 3.960 0.002 0.000 0.239 560 G C 0.593 175.371 174.900 -0.204 0.000 1.240 560 G CA -0.415 44.602 45.100 -0.139 0.000 0.842 560 G HN 0.148 nan 8.290 nan 0.000 0.584 561 V N 0.457 120.159 119.914 -0.354 0.000 2.915 561 V HA 0.300 4.421 4.120 0.002 0.000 0.364 561 V C 1.639 177.614 176.094 -0.198 0.000 1.354 561 V CA -0.209 61.952 62.300 -0.232 0.000 1.213 561 V CB -0.561 31.103 31.823 -0.265 0.000 1.268 561 V HN 0.633 nan 8.190 nan 0.000 0.557 562 L N -0.655 120.451 121.223 -0.195 0.000 2.042 562 L HA -0.075 4.266 4.340 0.002 0.000 0.210 562 L C 2.909 179.685 176.870 -0.158 0.000 1.076 562 L CA 1.933 56.665 54.840 -0.179 0.000 0.749 562 L CB -0.917 41.033 42.059 -0.181 0.000 0.893 562 L HN 0.453 nan 8.230 nan 0.000 0.432 563 H N -0.040 119.009 119.070 -0.036 0.000 2.353 563 H HA -0.089 4.468 4.556 0.002 0.000 0.300 563 H C 2.318 177.614 175.328 -0.052 0.000 1.090 563 H CA 1.549 57.577 56.048 -0.032 0.000 1.327 563 H CB -0.167 29.581 29.762 -0.024 0.000 1.383 563 H HN 0.362 nan 8.280 nan 0.000 0.508 564 A N 0.675 123.522 122.820 0.046 0.000 1.898 564 A HA -0.097 4.225 4.320 0.002 0.000 0.216 564 A C 2.863 180.411 177.584 -0.060 0.000 1.181 564 A CA 1.551 53.576 52.037 -0.021 0.000 0.620 564 A CB -0.838 18.128 19.000 -0.057 0.000 0.819 564 A HN 0.211 nan 8.150 nan 0.000 0.442 565 V N 0.256 120.113 119.914 -0.096 0.000 2.343 565 V HA -0.276 3.846 4.120 0.002 0.000 0.247 565 V C 2.531 178.568 176.094 -0.095 0.000 1.051 565 V CA 2.400 64.620 62.300 -0.133 0.000 1.036 565 V CB -0.654 31.067 31.823 -0.170 0.000 0.654 565 V HN 0.668 nan 8.190 nan 0.000 0.451 566 K N 0.195 120.565 120.400 -0.050 0.000 2.057 566 K HA -0.202 4.119 4.320 0.002 0.000 0.207 566 K C 2.025 178.624 176.600 -0.002 0.000 1.049 566 K CA 1.643 57.922 56.287 -0.014 0.000 0.931 566 K CB -0.177 32.336 32.500 0.021 0.000 0.714 566 K HN 0.431 nan 8.250 nan 0.000 0.440 567 N N 0.436 119.137 118.700 0.001 0.000 2.289 567 N HA -0.136 4.605 4.740 0.002 0.000 0.184 567 N C 1.713 177.217 175.510 -0.009 0.000 1.016 567 N CA 1.051 54.101 53.050 0.001 0.000 0.872 567 N CB -0.116 38.368 38.487 -0.005 0.000 0.973 567 N HN 0.045 nan 8.380 nan 0.000 0.433 568 V N 1.724 121.616 119.914 -0.036 0.000 2.283 568 V HA -0.111 4.010 4.120 0.002 0.000 0.243 568 V C 1.826 177.907 176.094 -0.021 0.000 1.039 568 V CA 1.284 63.556 62.300 -0.048 0.000 1.016 568 V CB -0.363 31.397 31.823 -0.104 0.000 0.650 568 V HN 0.299 nan 8.190 nan 0.000 0.449 569 N N 0.255 118.937 118.700 -0.030 0.000 2.300 569 N HA -0.104 4.637 4.740 0.002 0.000 0.179 569 N C 1.308 176.847 175.510 0.049 0.000 1.016 569 N CA 1.381 54.444 53.050 0.021 0.000 0.876 569 N CB -0.118 38.382 38.487 0.021 0.000 0.979 569 N HN 0.484 nan 8.380 nan 0.000 0.432 570 D N -0.572 119.850 120.400 0.036 0.000 2.324 570 D HA 0.077 4.718 4.640 0.002 0.000 0.212 570 D C 1.906 178.236 176.300 0.050 0.000 0.984 570 D CA 0.342 54.368 54.000 0.045 0.000 0.885 570 D CB 0.481 41.304 40.800 0.038 0.000 0.996 570 D HN -0.016 nan 8.370 nan 0.000 0.505 571 V N 0.087 120.028 119.914 0.045 0.000 2.854 571 V HA 0.115 4.237 4.120 0.002 0.000 0.236 571 V C 2.177 178.320 176.094 0.082 0.000 1.157 571 V CA 0.235 62.565 62.300 0.049 0.000 1.187 571 V CB 0.112 31.949 31.823 0.023 0.000 0.949 571 V HN 0.043 nan 8.190 nan 0.000 0.488 572 I N 1.086 121.704 120.570 0.080 0.000 2.162 572 I HA -0.129 4.042 4.170 0.002 0.000 0.238 572 I C 2.788 179.038 176.117 0.222 0.000 1.076 572 I CA 1.510 62.898 61.300 0.146 0.000 1.353 572 I CB -0.652 37.394 38.000 0.076 0.000 1.063 572 I HN 0.272 nan 8.210 nan 0.000 0.408 573 A N 1.865 124.764 122.820 0.131 0.000 1.873 573 A HA -0.165 4.156 4.320 0.002 0.000 0.218 573 A C 0.287 177.982 177.584 0.185 0.000 1.193 573 A CA 2.244 54.365 52.037 0.140 0.000 0.629 573 A CB -2.170 16.886 19.000 0.094 0.000 0.826 573 A HN 0.318 nan 8.150 nan 0.000 0.447 574 P HA -0.185 nan 4.420 nan 0.000 0.214 574 P C 1.627 179.028 177.300 0.167 0.000 1.163 574 P CA 2.204 65.385 63.100 0.135 0.000 0.883 574 P CB -0.256 31.507 31.700 0.104 0.000 0.788 575 A N -1.052 121.908 122.820 0.233 0.000 1.930 575 A HA -0.139 4.183 4.320 0.002 0.000 0.217 575 A C 2.199 179.964 177.584 0.302 0.000 1.175 575 A CA 1.065 53.291 52.037 0.314 0.000 0.627 575 A CB -1.780 17.472 19.000 0.420 0.000 0.815 575 A HN 0.096 nan 8.150 nan 0.000 0.443 576 F N 0.578 120.646 119.950 0.196 0.000 2.102 576 F HA -0.158 4.370 4.527 0.001 0.000 0.298 576 F C 2.304 178.011 175.800 -0.155 0.000 1.105 576 F CA 1.956 59.896 58.000 -0.100 0.000 1.239 576 F CB -0.100 38.949 39.000 0.080 0.000 0.991 576 F HN 0.042 nan 8.300 nan 0.000 0.474 577 V N 0.338 120.371 119.914 0.198 0.000 2.407 577 V HA -0.307 3.814 4.120 0.002 0.000 0.248 577 V C 2.384 178.473 176.094 -0.008 0.000 1.055 577 V CA 2.187 64.549 62.300 0.104 0.000 1.049 577 V CB -0.754 31.137 31.823 0.114 0.000 0.662 577 V HN 0.291 nan 8.190 nan 0.000 0.455 578 K N 0.506 120.899 120.400 -0.011 0.000 2.097 578 K HA -0.096 4.225 4.320 0.002 0.000 0.205 578 K C 2.148 178.682 176.600 -0.110 0.000 1.050 578 K CA 1.294 57.562 56.287 -0.033 0.000 0.938 578 K CB -0.270 32.237 32.500 0.012 0.000 0.718 578 K HN 0.422 nan 8.250 nan 0.000 0.442 579 A N 1.489 124.166 122.820 -0.239 0.000 2.019 579 A HA -0.196 4.126 4.320 0.002 0.000 0.219 579 A C 0.698 178.091 177.584 -0.319 0.000 1.164 579 A CA 1.315 53.134 52.037 -0.363 0.000 0.644 579 A CB -0.781 17.729 19.000 -0.816 0.000 0.805 579 A HN 0.776 nan 8.150 nan 0.000 0.449 580 N N -0.813 117.719 118.700 -0.280 0.000 2.696 580 N HA -0.148 4.593 4.740 0.002 0.000 0.256 580 N C -0.609 174.762 175.510 -0.233 0.000 1.031 580 N CA 0.075 53.010 53.050 -0.192 0.000 0.730 580 N CB -0.956 37.462 38.487 -0.115 0.000 0.894 580 N HN 0.549 nan 8.380 nan 0.000 0.544 581 I N 0.128 120.479 120.570 -0.365 0.000 2.823 581 I HA 0.046 4.217 4.170 0.002 0.000 0.290 581 I C 0.759 176.781 176.117 -0.159 0.000 1.091 581 I CA -0.344 60.757 61.300 -0.333 0.000 1.365 581 I CB 0.638 38.290 38.000 -0.581 0.000 1.427 581 I HN 0.217 nan 8.210 nan 0.000 0.583 582 D N 3.294 123.631 120.400 -0.104 0.000 2.380 582 D HA 0.152 4.793 4.640 0.002 0.000 0.230 582 D C 0.978 177.271 176.300 -0.011 0.000 1.154 582 D CA -0.534 53.438 54.000 -0.047 0.000 0.859 582 D CB 1.318 42.095 40.800 -0.038 0.000 1.045 582 D HN 0.366 nan 8.370 nan 0.000 0.495 583 V N 2.682 122.601 119.914 0.007 0.000 2.546 583 V HA -0.258 3.864 4.120 0.002 0.000 0.254 583 V C 1.848 177.959 176.094 0.028 0.000 1.076 583 V CA 1.327 63.646 62.300 0.032 0.000 1.087 583 V CB -0.742 31.076 31.823 -0.009 0.000 0.674 583 V HN 0.438 nan 8.190 nan 0.000 0.470 584 K N 0.450 120.851 120.400 0.002 0.000 2.148 584 K HA -0.087 4.234 4.320 0.002 0.000 0.204 584 K C 1.158 177.823 176.600 0.108 0.000 1.050 584 K CA 1.167 57.480 56.287 0.042 0.000 0.942 584 K CB -0.279 32.225 32.500 0.007 0.000 0.724 584 K HN 0.481 nan 8.250 nan 0.000 0.446 585 D N 1.565 122.001 120.400 0.060 0.000 2.608 585 D HA -0.041 4.600 4.640 0.002 0.000 0.224 585 D C 1.008 177.348 176.300 0.068 0.000 1.123 585 D CA 0.135 54.166 54.000 0.052 0.000 1.030 585 D CB 0.683 41.494 40.800 0.019 0.000 1.093 585 D HN -0.025 nan 8.370 nan 0.000 0.497 586 Q N 2.613 122.468 119.800 0.091 0.000 2.173 586 Q HA -0.219 4.122 4.340 0.002 0.000 0.208 586 Q C 1.480 177.525 176.000 0.074 0.000 0.989 586 Q CA 1.756 57.615 55.803 0.094 0.000 0.872 586 Q CB 0.144 28.930 28.738 0.079 0.000 0.909 586 Q HN 0.360 nan 8.270 nan 0.000 0.420 587 K N -0.848 119.584 120.400 0.052 0.000 2.097 587 K HA -0.072 4.250 4.320 0.002 0.000 0.206 587 K C 1.996 178.628 176.600 0.054 0.000 1.049 587 K CA 1.050 57.363 56.287 0.045 0.000 0.933 587 K CB -0.216 32.301 32.500 0.028 0.000 0.717 587 K HN 0.293 nan 8.250 nan 0.000 0.442 588 A N 0.982 123.830 122.820 0.047 0.000 1.930 588 A HA -0.092 4.230 4.320 0.002 0.000 0.217 588 A C 2.343 179.971 177.584 0.073 0.000 1.175 588 A CA 1.131 53.191 52.037 0.039 0.000 0.627 588 A CB -0.513 18.486 19.000 -0.002 0.000 0.815 588 A HN 0.052 nan 8.150 nan 0.000 0.443 589 V N 0.793 120.767 119.914 0.099 0.000 2.295 589 V HA -0.244 3.877 4.120 0.002 0.000 0.246 589 V C 2.057 178.314 176.094 0.272 0.000 1.049 589 V CA 2.334 64.757 62.300 0.206 0.000 1.024 589 V CB -0.711 31.262 31.823 0.251 0.000 0.648 589 V HN 0.519 nan 8.190 nan 0.000 0.447 590 D N -0.432 120.071 120.400 0.171 0.000 2.194 590 D HA -0.114 4.528 4.640 0.002 0.000 0.204 590 D C 1.859 178.228 176.300 0.115 0.000 0.964 590 D CA 0.951 55.032 54.000 0.135 0.000 0.846 590 D CB -0.264 40.582 40.800 0.077 0.000 0.962 590 D HN 0.406 nan 8.370 nan 0.000 0.490 591 D N 0.120 120.584 120.400 0.108 0.000 2.144 591 D HA -0.131 4.511 4.640 0.002 0.000 0.199 591 D C 1.793 178.154 176.300 0.101 0.000 0.984 591 D CA 0.359 54.407 54.000 0.079 0.000 0.834 591 D CB -0.317 40.522 40.800 0.065 0.000 0.955 591 D HN 0.186 nan 8.370 nan 0.000 0.465 592 F N 1.350 121.309 119.950 0.015 0.000 2.113 592 F HA -0.100 4.428 4.527 0.003 0.000 0.297 592 F C 2.135 177.971 175.800 0.060 0.000 1.103 592 F CA 1.073 59.079 58.000 0.011 0.000 1.248 592 F CB -0.314 38.657 39.000 -0.047 0.000 0.999 592 F HN -0.137 nan 8.300 nan 0.000 0.475 593 L N -0.091 121.215 121.223 0.139 0.000 2.017 593 L HA -0.226 4.116 4.340 0.002 0.000 0.208 593 L C 2.497 179.325 176.870 -0.070 0.000 1.073 593 L CA 1.443 56.304 54.840 0.035 0.000 0.745 593 L CB -0.714 41.437 42.059 0.154 0.000 0.894 593 L HN 0.171 nan 8.230 nan 0.000 0.432 594 I N -0.990 119.563 120.570 -0.028 0.000 2.226 594 I HA -0.300 3.872 4.170 0.002 0.000 0.245 594 I C 2.832 178.901 176.117 -0.080 0.000 1.100 594 I CA 1.371 62.646 61.300 -0.042 0.000 1.374 594 I CB -0.260 37.731 38.000 -0.016 0.000 1.057 594 I HN 0.215 nan 8.210 nan 0.000 0.413 595 S N 0.850 116.485 115.700 -0.108 0.000 2.383 595 S HA -0.148 4.323 4.470 0.002 0.000 0.227 595 S C 2.002 176.491 174.600 -0.185 0.000 1.026 595 S CA 0.992 59.116 58.200 -0.126 0.000 0.981 595 S CB -0.256 62.877 63.200 -0.112 0.000 0.818 595 S HN 0.300 nan 8.310 nan 0.000 0.472 596 L N 1.893 122.929 121.223 -0.311 0.000 2.131 596 L HA -0.031 4.310 4.340 0.002 0.000 0.210 596 L C 1.879 178.649 176.870 -0.167 0.000 1.092 596 L CA 2.369 57.021 54.840 -0.313 0.000 0.759 596 L CB -0.870 40.903 42.059 -0.477 0.000 0.903 596 L HN 0.427 nan 8.230 nan 0.000 0.435 597 D N -1.461 118.861 120.400 -0.131 0.000 2.085 597 D HA -0.003 4.639 4.640 0.002 0.000 0.199 597 D C 1.823 178.083 176.300 -0.068 0.000 0.981 597 D CA 1.844 55.795 54.000 -0.082 0.000 0.834 597 D CB -0.031 40.730 40.800 -0.065 0.000 0.992 597 D HN 0.393 nan 8.370 nan 0.000 0.457 598 G N -0.757 108.003 108.800 -0.065 0.000 2.253 598 G HA2 -0.273 3.689 3.960 0.002 0.000 0.251 598 G HA3 -0.273 3.689 3.960 0.002 0.000 0.251 598 G C 0.580 175.457 174.900 -0.039 0.000 0.998 598 G CA 1.019 46.088 45.100 -0.051 0.000 0.621 598 G HN 0.798 nan 8.290 nan 0.000 0.524 599 T N -1.885 112.647 114.554 -0.037 0.000 2.928 599 T HA 0.770 5.121 4.350 0.002 0.000 0.284 599 T C 1.406 176.091 174.700 -0.025 0.000 1.008 599 T CA 0.411 62.493 62.100 -0.028 0.000 1.057 599 T CB 1.940 70.791 68.868 -0.027 0.000 1.018 599 T HN 1.375 nan 8.240 nan 0.000 0.493 600 A N 1.875 124.683 122.820 -0.019 0.000 2.168 600 A HA 0.031 4.353 4.320 0.002 0.000 0.215 600 A C 1.744 179.321 177.584 -0.012 0.000 1.152 600 A CA 0.874 52.902 52.037 -0.016 0.000 0.716 600 A CB -0.622 18.371 19.000 -0.011 0.000 0.794 600 A HN 0.931 nan 8.150 nan 0.000 0.465 601 N N -1.393 117.300 118.700 -0.012 0.000 2.238 601 N HA 0.042 4.783 4.740 0.002 0.000 0.235 601 N C -0.308 175.191 175.510 -0.018 0.000 1.209 601 N CA 0.149 53.193 53.050 -0.009 0.000 0.879 601 N CB -0.158 38.328 38.487 -0.002 0.000 1.136 601 N HN 0.327 nan 8.380 nan 0.000 0.517 602 K N 0.392 120.777 120.400 -0.024 0.000 3.035 602 K HA -0.161 4.160 4.320 0.002 0.000 0.262 602 K C 0.377 176.958 176.600 -0.031 0.000 1.024 602 K CA 0.849 57.118 56.287 -0.030 0.000 0.748 602 K CB -1.976 30.506 32.500 -0.030 0.000 1.247 602 K HN 0.550 nan 8.250 nan 0.000 0.482 603 S N -0.795 114.887 115.700 -0.030 0.000 2.558 603 S HA -0.030 4.441 4.470 0.002 0.000 0.217 603 S C 1.558 176.135 174.600 -0.037 0.000 0.975 603 S CA 0.472 58.653 58.200 -0.032 0.000 0.912 603 S CB 0.403 63.586 63.200 -0.028 0.000 0.776 603 S HN 0.454 nan 8.310 nan 0.000 0.526 604 K N 1.184 121.562 120.400 -0.038 0.000 2.099 604 K HA 0.250 4.571 4.320 0.002 0.000 0.203 604 K C 1.610 178.186 176.600 -0.040 0.000 1.047 604 K CA 0.759 57.022 56.287 -0.040 0.000 0.963 604 K CB -0.061 32.415 32.500 -0.041 0.000 0.759 604 K HN 0.393 nan 8.250 nan 0.000 0.451 605 L N -0.450 120.749 121.223 -0.039 0.000 2.515 605 L HA 0.305 4.646 4.340 0.002 0.000 0.223 605 L C 0.426 177.276 176.870 -0.035 0.000 1.079 605 L CA 0.129 54.949 54.840 -0.035 0.000 0.857 605 L CB 0.632 42.669 42.059 -0.037 0.000 1.050 605 L HN 0.384 nan 8.230 nan 0.000 0.476 606 G N -0.012 108.766 108.800 -0.037 0.000 3.055 606 G HA2 -0.044 3.917 3.960 0.002 0.000 0.686 606 G HA3 -0.044 3.917 3.960 0.002 0.000 0.686 606 G C 0.492 175.366 174.900 -0.043 0.000 1.087 606 G CA -0.321 44.756 45.100 -0.039 0.000 0.779 606 G HN 0.140 nan 8.290 nan 0.000 0.599 607 A N 1.892 124.686 122.820 -0.043 0.000 1.972 607 A HA -0.048 4.273 4.320 0.002 0.000 0.219 607 A C 2.203 179.752 177.584 -0.058 0.000 1.169 607 A CA 2.097 54.106 52.037 -0.046 0.000 0.635 607 A CB -0.349 18.627 19.000 -0.041 0.000 0.810 607 A HN 1.649 nan 8.150 nan 0.000 0.446 608 N N 0.208 118.870 118.700 -0.062 0.000 2.521 608 N HA 0.151 4.893 4.740 0.002 0.000 0.188 608 N C 1.099 176.558 175.510 -0.084 0.000 1.146 608 N CA 1.171 54.175 53.050 -0.077 0.000 0.893 608 N CB -0.211 38.227 38.487 -0.082 0.000 0.975 608 N HN 0.379 nan 8.380 nan 0.000 0.451 609 A N 0.676 123.453 122.820 -0.072 0.000 1.993 609 A HA 0.324 4.645 4.320 0.002 0.000 0.207 609 A C 2.192 179.732 177.584 -0.073 0.000 1.224 609 A CA -0.061 51.931 52.037 -0.075 0.000 0.749 609 A CB -0.115 18.851 19.000 -0.057 0.000 0.884 609 A HN 0.162 nan 8.150 nan 0.000 0.467 610 I N -0.174 120.360 120.570 -0.060 0.000 2.233 610 I HA -0.172 3.999 4.170 0.002 0.000 0.243 610 I C 2.438 178.515 176.117 -0.067 0.000 1.093 610 I CA 0.790 62.060 61.300 -0.050 0.000 1.380 610 I CB -0.244 37.736 38.000 -0.034 0.000 1.067 610 I HN 0.292 nan 8.210 nan 0.000 0.413 611 L N 0.955 122.131 121.223 -0.079 0.000 1.990 611 L HA -0.228 4.113 4.340 0.002 0.000 0.213 611 L C 2.567 179.358 176.870 -0.132 0.000 1.072 611 L CA 2.263 57.041 54.840 -0.104 0.000 0.755 611 L CB -1.048 40.947 42.059 -0.107 0.000 0.889 611 L HN 0.341 nan 8.230 nan 0.000 0.432 612 G N -0.961 107.765 108.800 -0.124 0.000 2.469 612 G HA2 -0.260 3.701 3.960 0.002 0.000 0.219 612 G HA3 -0.260 3.701 3.960 0.002 0.000 0.219 612 G C 1.533 176.354 174.900 -0.131 0.000 1.150 612 G CA 1.134 46.158 45.100 -0.126 0.000 0.763 612 G HN 0.345 nan 8.290 nan 0.000 0.561 613 V N 0.473 120.301 119.914 -0.144 0.000 2.379 613 V HA -0.143 3.978 4.120 0.002 0.000 0.245 613 V C 2.958 178.962 176.094 -0.150 0.000 1.044 613 V CA 2.059 64.239 62.300 -0.201 0.000 1.036 613 V CB -0.383 31.265 31.823 -0.292 0.000 0.664 613 V HN 0.471 nan 8.190 nan 0.000 0.453 614 S N -0.144 115.497 115.700 -0.098 0.000 2.359 614 S HA -0.156 4.315 4.470 0.002 0.000 0.224 614 S C 1.909 176.459 174.600 -0.083 0.000 1.035 614 S CA 1.810 59.980 58.200 -0.051 0.000 1.018 614 S CB -0.290 62.880 63.200 -0.051 0.000 0.876 614 S HN 0.515 nan 8.310 nan 0.000 0.448 615 L N 0.820 121.936 121.223 -0.179 0.000 2.072 615 L HA 0.032 4.373 4.340 0.002 0.000 0.205 615 L C 2.960 179.786 176.870 -0.073 0.000 1.079 615 L CA 1.115 55.788 54.840 -0.277 0.000 0.752 615 L CB -0.791 40.944 42.059 -0.539 0.000 0.906 615 L HN 0.374 nan 8.230 nan 0.000 0.436 616 A N 0.366 123.157 122.820 -0.049 0.000 1.933 616 A HA -0.161 4.160 4.320 0.002 0.000 0.218 616 A C 2.549 180.142 177.584 0.015 0.000 1.175 616 A CA 1.707 53.764 52.037 0.032 0.000 0.628 616 A CB -0.632 18.385 19.000 0.028 0.000 0.814 616 A HN 0.399 nan 8.150 nan 0.000 0.444 617 A N 0.387 123.202 122.820 -0.010 0.000 1.902 617 A HA -0.116 4.206 4.320 0.002 0.000 0.217 617 A C 2.521 180.105 177.584 0.001 0.000 1.181 617 A CA 2.374 54.415 52.037 0.007 0.000 0.623 617 A CB -0.973 18.071 19.000 0.074 0.000 0.818 617 A HN 1.045 nan 8.150 nan 0.000 0.443 618 S N -0.236 115.511 115.700 0.078 0.000 2.402 618 S HA -0.155 4.316 4.470 0.002 0.000 0.229 618 S C 1.991 176.645 174.600 0.090 0.000 1.021 618 S CA 1.104 59.415 58.200 0.186 0.000 0.974 618 S CB -0.446 62.942 63.200 0.313 0.000 0.800 618 S HN 0.620 nan 8.310 nan 0.000 0.484 619 R N 1.251 121.768 120.500 0.029 0.000 2.092 619 R HA 0.143 4.485 4.340 0.002 0.000 0.231 619 R C 2.763 178.712 176.300 -0.585 0.000 1.119 619 R CA 1.186 57.237 56.100 -0.082 0.000 0.970 619 R CB -0.732 29.631 30.300 0.105 0.000 0.864 619 R HN 0.581 nan 8.270 nan 0.000 0.440 620 A N 1.356 123.659 122.820 -0.862 0.000 1.930 620 A HA -0.058 4.263 4.320 0.002 0.000 0.217 620 A C 2.369 179.540 177.584 -0.689 0.000 1.175 620 A CA 1.518 52.711 52.037 -1.407 0.000 0.627 620 A CB -0.489 18.074 19.000 -0.728 0.000 0.815 620 A HN 0.371 nan 8.150 nan 0.000 0.443 621 A N 0.023 122.577 122.820 -0.443 0.000 1.902 621 A HA 0.141 4.462 4.320 0.002 0.000 0.217 621 A C 2.498 179.731 177.584 -0.585 0.000 1.181 621 A CA 2.091 53.858 52.037 -0.449 0.000 0.623 621 A CB -1.026 17.716 19.000 -0.431 0.000 0.818 621 A HN 1.066 nan 8.150 nan 0.000 0.443 622 A N -0.271 122.209 122.820 -0.568 0.000 1.933 622 A HA 0.164 4.485 4.320 0.002 0.000 0.218 622 A C 2.455 179.893 177.584 -0.243 0.000 1.175 622 A CA 2.035 53.845 52.037 -0.379 0.000 0.628 622 A CB -0.872 18.026 19.000 -0.170 0.000 0.814 622 A HN 1.030 nan 8.150 nan 0.000 0.444 623 A N -0.499 122.166 122.820 -0.258 0.000 1.898 623 A HA -0.138 4.183 4.320 0.002 0.000 0.216 623 A C 2.022 179.553 177.584 -0.088 0.000 1.181 623 A CA 1.626 53.599 52.037 -0.106 0.000 0.620 623 A CB -0.480 18.515 19.000 -0.008 0.000 0.819 623 A HN 0.645 nan 8.150 nan 0.000 0.442 624 E N 0.034 120.142 120.200 -0.152 0.000 2.110 624 E HA -0.183 4.168 4.350 0.002 0.000 0.193 624 E C 1.577 178.123 176.600 -0.090 0.000 0.988 624 E CA 1.257 57.598 56.400 -0.098 0.000 0.804 624 E CB -0.067 29.562 29.700 -0.118 0.000 0.745 624 E HN 0.596 nan 8.360 nan 0.000 0.458 625 K N 0.256 120.576 120.400 -0.133 0.000 2.459 625 K HA -0.001 4.321 4.320 0.002 0.000 0.193 625 K C 0.463 177.023 176.600 -0.068 0.000 1.030 625 K CA 0.163 56.391 56.287 -0.099 0.000 1.026 625 K CB 0.136 32.560 32.500 -0.126 0.000 0.809 625 K HN 0.064 nan 8.250 nan 0.000 0.504 626 N N 0.884 119.544 118.700 -0.066 0.000 2.738 626 N HA -0.146 4.595 4.740 0.002 0.000 0.249 626 N C -1.179 174.300 175.510 -0.052 0.000 1.047 626 N CA 1.022 54.047 53.050 -0.042 0.000 0.707 626 N CB -1.107 37.367 38.487 -0.023 0.000 0.937 626 N HN 0.132 nan 8.380 nan 0.000 0.545 627 V N -3.042 116.824 119.914 -0.080 0.000 3.078 627 V HA 0.811 4.933 4.120 0.002 0.000 0.311 627 V C -2.435 173.560 176.094 -0.165 0.000 1.138 627 V CA -1.960 60.277 62.300 -0.105 0.000 1.007 627 V CB 1.956 33.729 31.823 -0.083 0.000 1.045 627 V HN -0.119 nan 8.190 nan 0.000 0.432 628 P HA 0.188 nan 4.420 nan 0.000 0.269 628 P C 0.701 177.755 177.300 -0.411 0.000 1.215 628 P CA -0.210 62.628 63.100 -0.436 0.000 0.780 628 P CB 0.647 31.794 31.700 -0.922 0.000 0.898 629 L N 3.871 124.943 121.223 -0.251 0.000 2.013 629 L HA -0.229 4.112 4.340 0.002 0.000 0.212 629 L C 2.136 178.932 176.870 -0.122 0.000 1.073 629 L CA 1.962 56.730 54.840 -0.121 0.000 0.753 629 L CB -1.643 40.370 42.059 -0.077 0.000 0.890 629 L HN 0.505 nan 8.230 nan 0.000 0.432 630 Y N -1.101 119.148 120.300 -0.085 0.000 2.333 630 Y HA -0.173 4.379 4.550 0.003 0.000 0.290 630 Y C 2.396 178.314 175.900 0.030 0.000 1.144 630 Y CA 1.451 59.502 58.100 -0.081 0.000 1.228 630 Y CB -1.067 37.305 38.460 -0.147 0.000 0.985 630 Y HN 0.181 nan 8.280 nan 0.000 0.542 631 K N 0.412 120.666 120.400 -0.244 0.000 2.062 631 K HA -0.199 4.122 4.320 0.002 0.000 0.205 631 K C 2.083 178.725 176.600 0.069 0.000 1.051 631 K CA 1.889 58.184 56.287 0.014 0.000 0.941 631 K CB -0.872 31.539 32.500 -0.148 0.000 0.719 631 K HN 0.534 nan 8.250 nan 0.000 0.440 632 H N 0.139 119.166 119.070 -0.073 0.000 2.423 632 H HA 0.078 4.636 4.556 0.003 0.000 0.297 632 H C 1.579 176.913 175.328 0.011 0.000 1.075 632 H CA 1.843 57.871 56.048 -0.033 0.000 1.342 632 H CB -0.070 29.658 29.762 -0.056 0.000 1.395 632 H HN 0.192 nan 8.280 nan 0.000 0.530 633 L N -0.549 120.613 121.223 -0.101 0.000 2.141 633 L HA -0.044 4.297 4.340 0.002 0.000 0.209 633 L C 2.745 179.588 176.870 -0.046 0.000 1.094 633 L CA 0.854 55.626 54.840 -0.112 0.000 0.763 633 L CB -0.610 41.423 42.059 -0.043 0.000 0.908 633 L HN 0.394 nan 8.230 nan 0.000 0.437 634 A N 0.019 122.860 122.820 0.034 0.000 1.898 634 A HA -0.198 4.123 4.320 0.002 0.000 0.216 634 A C 1.902 179.484 177.584 -0.003 0.000 1.181 634 A CA 1.747 53.816 52.037 0.054 0.000 0.620 634 A CB -0.384 18.694 19.000 0.130 0.000 0.819 634 A HN 0.329 nan 8.150 nan 0.000 0.442 635 D N 0.323 120.710 120.400 -0.023 0.000 2.097 635 D HA -0.116 4.525 4.640 0.002 0.000 0.195 635 D C 1.966 178.227 176.300 -0.066 0.000 0.989 635 D CA 1.042 55.025 54.000 -0.029 0.000 0.827 635 D CB -0.478 40.330 40.800 0.012 0.000 0.966 635 D HN 0.425 nan 8.370 nan 0.000 0.456 636 L N 0.995 122.122 121.223 -0.161 0.000 2.127 636 L HA -0.165 4.176 4.340 0.002 0.000 0.211 636 L C 2.180 179.019 176.870 -0.052 0.000 1.089 636 L CA 1.475 56.233 54.840 -0.136 0.000 0.757 636 L CB -0.421 41.504 42.059 -0.222 0.000 0.899 636 L HN 0.089 nan 8.230 nan 0.000 0.434 637 S N -1.923 113.759 115.700 -0.030 0.000 2.556 637 S HA 0.077 4.549 4.470 0.002 0.000 0.216 637 S C 0.686 175.293 174.600 0.013 0.000 0.970 637 S CA -0.453 57.753 58.200 0.011 0.000 0.912 637 S CB 0.051 63.278 63.200 0.046 0.000 0.790 637 S HN 0.314 nan 8.310 nan 0.000 0.504 638 K N 1.213 121.609 120.400 -0.006 0.000 3.148 638 K HA -0.120 4.202 4.320 0.002 0.000 0.267 638 K C -0.755 175.833 176.600 -0.019 0.000 0.996 638 K CA 0.527 56.807 56.287 -0.012 0.000 0.737 638 K CB -2.284 30.211 32.500 -0.008 0.000 1.308 638 K HN 0.454 nan 8.250 nan 0.000 0.470 639 S N 0.614 116.300 115.700 -0.023 0.000 2.617 639 S HA 0.254 4.726 4.470 0.002 0.000 0.283 639 S C 0.194 174.740 174.600 -0.090 0.000 1.189 639 S CA -1.008 57.163 58.200 -0.048 0.000 1.036 639 S CB 1.824 65.012 63.200 -0.020 0.000 1.014 639 S HN 0.288 nan 8.310 nan 0.000 0.522 640 K N 0.942 121.269 120.400 -0.122 0.000 2.382 640 K HA 0.118 4.439 4.320 0.002 0.000 0.275 640 K C 0.505 176.947 176.600 -0.263 0.000 1.009 640 K CA 0.267 56.460 56.287 -0.157 0.000 0.970 640 K CB 0.273 32.688 32.500 -0.141 0.000 0.934 640 K HN 0.787 nan 8.250 nan 0.000 0.479 641 T N -1.239 113.111 114.554 -0.340 0.000 3.231 641 T HA 0.121 4.472 4.350 0.002 0.000 0.292 641 T C -0.533 173.858 174.700 -0.514 0.000 1.001 641 T CA -0.475 61.199 62.100 -0.710 0.000 0.920 641 T CB -0.058 68.420 68.868 -0.651 0.000 1.140 641 T HN 0.371 nan 8.240 nan 0.000 0.525 642 S N 1.881 117.424 115.700 -0.262 0.000 2.389 642 S HA 0.605 5.076 4.470 0.002 0.000 0.201 642 S C -2.915 171.633 174.600 -0.086 0.000 1.422 642 S CA -0.993 57.128 58.200 -0.131 0.000 1.216 642 S CB 1.492 64.642 63.200 -0.084 0.000 1.130 642 S HN 0.296 nan 8.310 nan 0.000 0.465 643 P HA 0.495 nan 4.420 nan 0.000 0.289 643 P C -0.914 176.348 177.300 -0.064 0.000 1.300 643 P CA -0.700 62.381 63.100 -0.032 0.000 0.828 643 P CB 0.811 32.532 31.700 0.035 0.000 1.235 644 Y N -1.072 119.228 120.300 -0.000 0.000 2.314 644 Y HA 0.280 4.831 4.550 0.002 0.000 0.334 644 Y C 0.672 176.559 175.900 -0.021 0.000 1.266 644 Y CA 0.201 58.291 58.100 -0.017 0.000 1.391 644 Y CB 0.791 39.227 38.460 -0.040 0.000 1.306 644 Y HN -0.062 nan 8.280 nan 0.000 0.558 645 V N 4.315 124.323 119.914 0.158 0.000 2.444 645 V HA 0.308 4.429 4.120 0.002 0.000 0.294 645 V C -0.460 175.674 176.094 0.067 0.000 1.022 645 V CA -1.009 61.341 62.300 0.082 0.000 0.850 645 V CB 1.303 33.146 31.823 0.032 0.000 0.992 645 V HN 0.507 nan 8.190 nan 0.000 0.426 646 L N 7.859 129.135 121.223 0.089 0.000 2.312 646 L HA 0.506 4.847 4.340 0.002 0.000 0.281 646 L C -2.080 174.881 176.870 0.152 0.000 1.070 646 L CA -1.572 53.327 54.840 0.098 0.000 0.805 646 L CB 1.896 44.079 42.059 0.207 0.000 1.174 646 L HN 0.416 nan 8.230 nan 0.000 0.434 647 P HA 0.142 nan 4.420 nan 0.000 0.281 647 P C -0.736 176.799 177.300 0.391 0.000 1.249 647 P CA -0.391 62.823 63.100 0.190 0.000 0.810 647 P CB 1.684 33.473 31.700 0.149 0.000 1.008 648 V N 4.517 124.581 119.914 0.250 0.000 2.530 648 V HA 0.206 4.328 4.120 0.002 0.000 0.282 648 V C -1.716 174.545 176.094 0.277 0.000 1.048 648 V CA -1.466 60.995 62.300 0.268 0.000 0.997 648 V CB 0.726 32.566 31.823 0.028 0.000 0.987 648 V HN 0.593 nan 8.190 nan 0.000 0.477 649 P HA 0.323 nan 4.420 nan 0.000 0.293 649 P C -1.079 176.215 177.300 -0.010 0.000 1.300 649 P CA -0.424 62.781 63.100 0.174 0.000 0.792 649 P CB 0.704 32.495 31.700 0.151 0.000 0.925 650 F N 3.534 123.463 119.950 -0.034 0.000 2.335 650 F HA 0.293 4.821 4.527 0.002 0.000 0.365 650 F C 0.684 176.446 175.800 -0.064 0.000 1.122 650 F CA -0.332 57.627 58.000 -0.068 0.000 1.151 650 F CB 0.458 39.411 39.000 -0.078 0.000 1.282 650 F HN 0.051 nan 8.300 nan 0.000 0.513 651 L N 3.791 125.015 121.223 0.001 0.000 2.260 651 L HA 0.262 4.603 4.340 0.002 0.000 0.289 651 L C 0.715 177.602 176.870 0.028 0.000 1.057 651 L CA -0.234 54.594 54.840 -0.019 0.000 0.811 651 L CB 0.575 42.583 42.059 -0.084 0.000 1.184 651 L HN 0.542 nan 8.230 nan 0.000 0.429 652 N N 2.963 121.696 118.700 0.055 0.000 2.819 652 N HA 0.050 4.791 4.740 0.002 0.000 0.284 652 N C 1.094 176.669 175.510 0.108 0.000 1.196 652 N CA -0.397 52.715 53.050 0.103 0.000 1.114 652 N CB 0.738 39.303 38.487 0.130 0.000 1.437 652 N HN 0.644 nan 8.380 nan 0.000 0.518 653 V N 1.550 121.541 119.914 0.128 0.000 3.306 653 V HA 0.175 4.296 4.120 0.002 0.000 0.264 653 V C 0.543 176.751 176.094 0.190 0.000 1.149 653 V CA 0.614 63.035 62.300 0.202 0.000 1.143 653 V CB -0.434 31.536 31.823 0.244 0.000 0.767 653 V HN 0.460 nan 8.190 nan 0.000 0.476 654 L N 1.949 123.268 121.223 0.162 0.000 2.482 654 L HA 0.643 4.985 4.340 0.002 0.000 0.269 654 L C -1.492 175.487 176.870 0.182 0.000 0.967 654 L CA -0.376 54.521 54.840 0.096 0.000 0.851 654 L CB 1.780 43.817 42.059 -0.036 0.000 1.242 654 L HN 0.177 nan 8.230 nan 0.000 0.404 655 N N 3.312 122.090 118.700 0.129 0.000 2.417 655 N HA 0.811 5.553 4.740 0.002 0.000 0.300 655 N C -0.209 175.388 175.510 0.144 0.000 1.102 655 N CA -0.305 52.847 53.050 0.169 0.000 0.886 655 N CB 2.221 40.785 38.487 0.128 0.000 1.203 655 N HN 0.773 nan 8.380 nan 0.000 0.496 656 G N -1.619 107.306 108.800 0.208 0.000 2.976 656 G HA2 0.723 4.685 3.960 0.002 0.000 0.276 656 G HA3 0.723 4.685 3.960 0.002 0.000 0.276 656 G C -0.185 174.837 174.900 0.203 0.000 1.207 656 G CA -0.048 45.161 45.100 0.182 0.000 0.803 656 G HN 0.801 nan 8.290 nan 0.000 0.572 657 G N -1.191 107.754 108.800 0.242 0.000 2.660 657 G HA2 0.064 4.025 3.960 0.002 0.000 0.215 657 G HA3 0.064 4.025 3.960 0.002 0.000 0.215 657 G C 1.169 176.256 174.900 0.311 0.000 1.345 657 G CA 0.682 45.992 45.100 0.350 0.000 0.877 657 G HN 1.482 nan 8.290 nan 0.000 0.549 658 S N -0.235 115.721 115.700 0.428 0.000 2.365 658 S HA -0.150 4.322 4.470 0.002 0.000 0.221 658 S C 1.514 176.115 174.600 0.001 0.000 1.037 658 S CA 1.841 60.198 58.200 0.261 0.000 1.060 658 S CB -0.374 62.986 63.200 0.266 0.000 0.974 658 S HN 0.626 nan 8.310 nan 0.000 0.427 659 H N 0.934 120.070 119.070 0.109 0.000 2.669 659 H HA 0.529 5.086 4.556 0.002 0.000 0.297 659 H C 0.200 175.559 175.328 0.051 0.000 1.071 659 H CA 0.309 56.397 56.048 0.066 0.000 1.182 659 H CB -0.400 29.395 29.762 0.055 0.000 1.343 659 H HN 0.261 nan 8.280 nan 0.000 0.582 660 A N 0.011 122.892 122.820 0.102 0.000 2.454 660 A HA 0.617 4.938 4.320 0.002 0.000 0.302 660 A C 0.806 178.394 177.584 0.007 0.000 1.079 660 A CA -0.215 51.862 52.037 0.067 0.000 0.731 660 A CB 1.179 20.230 19.000 0.086 0.000 1.299 660 A HN 0.313 nan 8.150 nan 0.000 0.413 661 G N -0.130 108.667 108.800 -0.006 0.000 2.529 661 G HA2 0.567 4.528 3.960 0.002 0.000 0.277 661 G HA3 0.567 4.528 3.960 0.002 0.000 0.277 661 G C 0.928 175.794 174.900 -0.057 0.000 1.383 661 G CA 0.546 45.624 45.100 -0.035 0.000 1.050 661 G HN 2.435 nan 8.290 nan 0.000 0.526 662 G N -1.909 106.850 108.800 -0.068 0.000 2.645 662 G HA2 0.290 4.251 3.960 0.002 0.000 0.239 662 G HA3 0.290 4.251 3.960 0.002 0.000 0.239 662 G C 0.760 175.600 174.900 -0.100 0.000 1.331 662 G CA 0.907 45.959 45.100 -0.081 0.000 0.890 662 G HN 1.921 nan 8.290 nan 0.000 0.572 663 A N -1.411 121.352 122.820 -0.095 0.000 2.508 663 A HA 0.646 4.967 4.320 0.002 0.000 0.250 663 A C 0.863 178.394 177.584 -0.089 0.000 1.208 663 A CA 0.928 52.897 52.037 -0.114 0.000 0.960 663 A CB 0.234 19.185 19.000 -0.082 0.000 1.099 663 A HN 1.793 nan 8.150 nan 0.000 0.542 664 L N 1.060 122.252 121.223 -0.051 0.000 2.562 664 L HA 0.338 4.680 4.340 0.002 0.000 0.271 664 L C 1.375 178.301 176.870 0.092 0.000 1.167 664 L CA 0.577 55.425 54.840 0.014 0.000 0.917 664 L CB 0.414 42.479 42.059 0.010 0.000 1.187 664 L HN 0.296 nan 8.230 nan 0.000 0.482 665 A N 6.136 129.019 122.820 0.105 0.000 1.854 665 A HA 0.059 4.380 4.320 0.002 0.000 0.214 665 A C 0.987 178.762 177.584 0.319 0.000 1.192 665 A CA 0.529 52.696 52.037 0.218 0.000 0.611 665 A CB -0.616 18.258 19.000 -0.211 0.000 0.832 665 A HN 0.656 nan 8.150 nan 0.000 0.442 666 L N 0.422 121.789 121.223 0.240 0.000 2.525 666 L HA -0.037 4.304 4.340 0.002 0.000 0.278 666 L C 1.616 178.621 176.870 0.226 0.000 1.218 666 L CA 0.076 55.035 54.840 0.199 0.000 0.878 666 L CB 0.319 42.365 42.059 -0.021 0.000 1.127 666 L HN 0.604 nan 8.230 nan 0.000 0.492 667 Q N 2.169 122.048 119.800 0.132 0.000 2.062 667 Q HA 0.004 4.346 4.340 0.002 0.000 0.196 667 Q C -0.198 175.870 176.000 0.114 0.000 0.967 667 Q CA 1.002 56.892 55.803 0.144 0.000 0.832 667 Q CB 0.495 29.297 28.738 0.107 0.000 0.899 667 Q HN 0.688 nan 8.270 nan 0.000 0.442 668 E N -0.489 119.682 120.200 -0.049 0.000 2.248 668 E HA 0.341 4.692 4.350 0.002 0.000 0.267 668 E C -1.610 174.822 176.600 -0.279 0.000 0.877 668 E CA -0.493 55.892 56.400 -0.024 0.000 0.759 668 E CB 1.659 31.361 29.700 0.004 0.000 1.182 668 E HN 0.066 nan 8.360 nan 0.000 0.418 669 F N 2.650 122.616 119.950 0.026 0.000 2.434 669 F HA 0.384 4.912 4.527 0.002 0.000 0.367 669 F C -0.080 175.734 175.800 0.022 0.000 1.093 669 F CA -0.589 57.413 58.000 0.005 0.000 1.085 669 F CB 0.818 39.805 39.000 -0.021 0.000 1.322 669 F HN 0.195 nan 8.300 nan 0.000 0.452 670 M N 4.671 124.339 119.600 0.113 0.000 2.528 670 M HA 0.640 5.121 4.480 0.002 0.000 0.318 670 M C -0.389 175.942 176.300 0.050 0.000 1.195 670 M CA -0.872 54.491 55.300 0.105 0.000 1.000 670 M CB 2.137 34.835 32.600 0.164 0.000 1.615 670 M HN 0.417 nan 8.290 nan 0.000 0.469 671 I N -0.438 120.121 120.570 -0.019 0.000 2.530 671 I HA 0.923 5.094 4.170 0.002 0.000 0.297 671 I C -0.915 175.031 176.117 -0.285 0.000 1.011 671 I CA -0.937 60.300 61.300 -0.106 0.000 1.107 671 I CB 1.969 39.933 38.000 -0.061 0.000 1.285 671 I HN 0.689 nan 8.210 nan 0.000 0.436 672 A N 5.593 128.153 122.820 -0.432 0.000 2.375 672 A HA 0.747 5.069 4.320 0.002 0.000 0.291 672 A C -2.724 174.622 177.584 -0.398 0.000 1.160 672 A CA -1.534 50.081 52.037 -0.703 0.000 0.747 672 A CB 0.952 19.020 19.000 -1.553 0.000 1.170 672 A HN 0.584 nan 8.150 nan 0.000 0.458 673 P HA 0.114 nan 4.420 nan 0.000 0.230 673 P C 1.177 178.479 177.300 0.005 0.000 1.791 673 P CA 0.175 63.195 63.100 -0.135 0.000 1.020 673 P CB 0.076 31.674 31.700 -0.170 0.000 1.977 674 T N -2.781 111.752 114.554 -0.036 0.000 2.962 674 T HA -0.083 4.268 4.350 0.002 0.000 0.270 674 T C 2.003 176.801 174.700 0.163 0.000 1.088 674 T CA 1.239 63.381 62.100 0.069 0.000 1.127 674 T CB -0.825 68.071 68.868 0.046 0.000 0.883 674 T HN 0.244 nan 8.240 nan 0.000 0.493 675 G N 1.141 110.002 108.800 0.102 0.000 2.744 675 G HA2 0.421 4.382 3.960 0.002 0.000 0.211 675 G HA3 0.421 4.382 3.960 0.002 0.000 0.211 675 G C 0.646 175.614 174.900 0.113 0.000 1.143 675 G CA 0.109 45.270 45.100 0.103 0.000 0.788 675 G HN 0.861 nan 8.290 nan 0.000 0.534 676 A N 0.016 122.916 122.820 0.133 0.000 2.346 676 A HA 0.573 4.895 4.320 0.002 0.000 0.252 676 A C 1.306 178.943 177.584 0.089 0.000 1.089 676 A CA -0.199 51.838 52.037 0.000 0.000 0.797 676 A CB 0.683 19.542 19.000 -0.235 0.000 1.047 676 A HN 0.096 nan 8.150 nan 0.000 0.494 677 K N -0.273 120.088 120.400 -0.064 0.000 2.354 677 K HA 0.123 4.444 4.320 0.002 0.000 0.194 677 K C 0.520 177.074 176.600 -0.076 0.000 1.045 677 K CA 1.288 57.598 56.287 0.038 0.000 1.026 677 K CB -0.059 32.453 32.500 0.020 0.000 0.866 677 K HN 0.918 nan 8.250 nan 0.000 0.530 678 T N -3.436 110.844 114.554 -0.456 0.000 2.864 678 T HA 0.355 4.706 4.350 0.002 0.000 0.299 678 T C 0.531 174.650 174.700 -0.968 0.000 1.166 678 T CA -0.863 60.942 62.100 -0.493 0.000 1.007 678 T CB 0.897 69.652 68.868 -0.189 0.000 1.219 678 T HN -0.065 nan 8.240 nan 0.000 0.506 679 F N 1.591 121.127 119.950 -0.690 0.000 2.186 679 F HA 0.168 4.697 4.527 0.002 0.000 0.299 679 F C 2.514 178.119 175.800 -0.325 0.000 1.090 679 F CA 1.770 59.479 58.000 -0.484 0.000 1.307 679 F CB -0.688 38.260 39.000 -0.088 0.000 1.019 679 F HN 0.790 nan 8.300 nan 0.000 0.489 680 A N 0.103 122.802 122.820 -0.202 0.000 1.908 680 A HA -0.273 4.048 4.320 0.002 0.000 0.218 680 A C 2.216 179.610 177.584 -0.316 0.000 1.181 680 A CA 1.954 53.865 52.037 -0.210 0.000 0.627 680 A CB -1.052 17.909 19.000 -0.067 0.000 0.818 680 A HN 0.608 nan 8.150 nan 0.000 0.445 681 E N -0.215 119.789 120.200 -0.327 0.000 2.072 681 E HA -0.071 4.281 4.350 0.002 0.000 0.191 681 E C 2.116 178.492 176.600 -0.373 0.000 0.985 681 E CA 0.981 57.205 56.400 -0.293 0.000 0.801 681 E CB -0.287 29.263 29.700 -0.250 0.000 0.750 681 E HN 0.515 nan 8.360 nan 0.000 0.452 682 A N 1.137 123.644 122.820 -0.522 0.000 1.908 682 A HA -0.186 4.136 4.320 0.002 0.000 0.218 682 A C 2.147 179.450 177.584 -0.467 0.000 1.181 682 A CA 1.418 53.170 52.037 -0.475 0.000 0.627 682 A CB -0.709 17.993 19.000 -0.497 0.000 0.818 682 A HN 0.401 nan 8.150 nan 0.000 0.445 683 L N -0.115 120.735 121.223 -0.622 0.000 2.056 683 L HA -0.093 4.248 4.340 0.002 0.000 0.207 683 L C 2.450 179.144 176.870 -0.294 0.000 1.078 683 L CA 2.375 56.915 54.840 -0.501 0.000 0.749 683 L CB -0.715 40.989 42.059 -0.591 0.000 0.901 683 L HN 0.515 nan 8.230 nan 0.000 0.433 684 R N -0.341 120.005 120.500 -0.256 0.000 2.073 684 R HA -0.157 4.184 4.340 0.002 0.000 0.234 684 R C 2.347 178.553 176.300 -0.157 0.000 1.134 684 R CA 2.118 58.127 56.100 -0.151 0.000 0.952 684 R CB -0.440 29.790 30.300 -0.116 0.000 0.850 684 R HN 0.440 nan 8.270 nan 0.000 0.433 685 I N 0.480 120.889 120.570 -0.268 0.000 2.208 685 I HA -0.216 3.955 4.170 0.002 0.000 0.245 685 I C 2.481 178.428 176.117 -0.283 0.000 1.097 685 I CA 1.576 62.613 61.300 -0.438 0.000 1.363 685 I CB -0.663 36.965 38.000 -0.621 0.000 1.051 685 I HN 0.476 nan 8.210 nan 0.000 0.413 686 G N 0.544 109.202 108.800 -0.236 0.000 2.418 686 G HA2 -0.286 3.676 3.960 0.002 0.000 0.217 686 G HA3 -0.286 3.676 3.960 0.002 0.000 0.217 686 G C 1.806 176.646 174.900 -0.101 0.000 1.158 686 G CA 1.087 46.088 45.100 -0.165 0.000 0.771 686 G HN 0.515 nan 8.290 nan 0.000 0.545 687 S N 0.634 116.268 115.700 -0.110 0.000 2.382 687 S HA -0.101 4.370 4.470 0.002 0.000 0.228 687 S C 1.993 176.583 174.600 -0.017 0.000 1.027 687 S CA 1.743 59.889 58.200 -0.090 0.000 0.991 687 S CB -0.367 62.824 63.200 -0.016 0.000 0.823 687 S HN 0.560 nan 8.310 nan 0.000 0.469 688 E N 0.693 120.936 120.200 0.072 0.000 2.072 688 E HA -0.047 4.304 4.350 0.002 0.000 0.191 688 E C 2.173 178.859 176.600 0.143 0.000 0.985 688 E CA 1.212 57.713 56.400 0.169 0.000 0.801 688 E CB -0.294 29.536 29.700 0.217 0.000 0.750 688 E HN 0.402 nan 8.360 nan 0.000 0.452 689 V N 0.731 120.710 119.914 0.109 0.000 2.343 689 V HA -0.272 3.850 4.120 0.002 0.000 0.247 689 V C 2.031 178.163 176.094 0.063 0.000 1.051 689 V CA 1.840 64.200 62.300 0.099 0.000 1.036 689 V CB -0.565 31.302 31.823 0.073 0.000 0.654 689 V HN 0.329 nan 8.190 nan 0.000 0.451 690 Y N 0.902 121.141 120.300 -0.102 0.000 2.114 690 Y HA -0.298 4.253 4.550 0.002 0.000 0.282 690 Y C 2.743 178.567 175.900 -0.127 0.000 1.165 690 Y CA 2.169 60.175 58.100 -0.157 0.000 1.148 690 Y CB -0.501 37.789 38.460 -0.284 0.000 0.972 690 Y HN 0.382 nan 8.280 nan 0.000 0.504 691 H N -0.406 118.638 119.070 -0.043 0.000 2.389 691 H HA -0.117 4.440 4.556 0.002 0.000 0.299 691 H C 2.044 177.301 175.328 -0.117 0.000 1.081 691 H CA 1.400 57.372 56.048 -0.126 0.000 1.345 691 H CB -0.464 29.300 29.762 0.003 0.000 1.393 691 H HN 0.474 nan 8.280 nan 0.000 0.520 692 N N 0.702 119.435 118.700 0.055 0.000 2.244 692 N HA -0.113 4.628 4.740 0.002 0.000 0.183 692 N C 2.083 177.577 175.510 -0.026 0.000 1.016 692 N CA 0.444 53.506 53.050 0.021 0.000 0.866 692 N CB -0.093 38.415 38.487 0.035 0.000 0.980 692 N HN 0.184 nan 8.380 nan 0.000 0.430 693 L N 2.204 123.386 121.223 -0.069 0.000 2.056 693 L HA -0.084 4.258 4.340 0.002 0.000 0.207 693 L C 2.060 178.857 176.870 -0.122 0.000 1.078 693 L CA 1.654 56.442 54.840 -0.087 0.000 0.749 693 L CB -0.392 41.605 42.059 -0.102 0.000 0.901 693 L HN -0.097 nan 8.230 nan 0.000 0.433 694 K N -0.048 120.219 120.400 -0.222 0.000 2.009 694 K HA -0.147 4.175 4.320 0.002 0.000 0.210 694 K C 2.224 178.780 176.600 -0.073 0.000 1.049 694 K CA 1.792 57.965 56.287 -0.190 0.000 0.929 694 K CB -0.687 31.669 32.500 -0.239 0.000 0.714 694 K HN 0.633 nan 8.250 nan 0.000 0.440 695 S N 1.498 117.169 115.700 -0.048 0.000 2.368 695 S HA -0.100 4.371 4.470 0.002 0.000 0.225 695 S C 2.274 176.867 174.600 -0.012 0.000 1.030 695 S CA 0.908 59.095 58.200 -0.022 0.000 0.999 695 S CB -0.677 62.514 63.200 -0.015 0.000 0.844 695 S HN 0.171 nan 8.310 nan 0.000 0.459 696 L N 1.183 122.400 121.223 -0.010 0.000 2.056 696 L HA -0.082 4.259 4.340 0.002 0.000 0.207 696 L C 3.015 179.907 176.870 0.037 0.000 1.078 696 L CA 1.572 56.414 54.840 0.003 0.000 0.749 696 L CB -1.247 40.816 42.059 0.006 0.000 0.901 696 L HN 0.357 nan 8.230 nan 0.000 0.433 697 T N -0.358 114.235 114.554 0.066 0.000 2.708 697 T HA -0.193 4.159 4.350 0.002 0.000 0.266 697 T C 1.900 176.712 174.700 0.186 0.000 1.037 697 T CA 1.350 63.560 62.100 0.183 0.000 1.146 697 T CB -0.079 68.832 68.868 0.071 0.000 0.865 697 T HN 0.275 nan 8.240 nan 0.000 0.435 698 K N 0.867 121.311 120.400 0.073 0.000 2.148 698 K HA -0.023 4.298 4.320 0.002 0.000 0.204 698 K C 2.339 178.953 176.600 0.024 0.000 1.050 698 K CA 0.907 57.225 56.287 0.052 0.000 0.942 698 K CB -0.061 32.451 32.500 0.019 0.000 0.724 698 K HN 0.220 nan 8.250 nan 0.000 0.446 699 K N 1.132 121.531 120.400 -0.001 0.000 2.148 699 K HA -0.114 4.207 4.320 0.002 0.000 0.204 699 K C 1.888 178.436 176.600 -0.087 0.000 1.050 699 K CA 1.190 57.455 56.287 -0.035 0.000 0.942 699 K CB 0.200 32.678 32.500 -0.037 0.000 0.724 699 K HN 0.060 nan 8.250 nan 0.000 0.446 700 R N -1.358 119.055 120.500 -0.146 0.000 2.128 700 R HA 0.010 4.351 4.340 0.002 0.000 0.211 700 R C 1.242 177.240 176.300 -0.503 0.000 1.067 700 R CA 0.861 56.730 56.100 -0.387 0.000 1.010 700 R CB 0.115 30.032 30.300 -0.639 0.000 0.922 700 R HN 0.214 nan 8.270 nan 0.000 0.457 701 Y N -0.130 120.153 120.300 -0.027 0.000 2.467 701 Y HA 0.387 4.938 4.550 0.002 0.000 0.250 701 Y C 0.742 176.630 175.900 -0.021 0.000 1.155 701 Y CA 0.126 58.210 58.100 -0.026 0.000 1.249 701 Y CB 1.248 39.689 38.460 -0.031 0.000 1.146 701 Y HN 0.173 nan 8.280 nan 0.000 0.524 702 G N 0.030 108.877 108.800 0.079 0.000 2.617 702 G HA2 0.095 4.056 3.960 0.002 0.000 0.686 702 G HA3 0.095 4.056 3.960 0.002 0.000 0.686 702 G C 0.610 175.539 174.900 0.049 0.000 1.214 702 G CA -0.558 44.571 45.100 0.049 0.000 0.796 702 G HN 0.367 nan 8.290 nan 0.000 0.654 703 A N 0.808 123.644 122.820 0.027 0.000 1.917 703 A HA 0.069 4.390 4.320 0.002 0.000 0.219 703 A C 2.816 180.415 177.584 0.025 0.000 1.182 703 A CA 3.148 55.198 52.037 0.021 0.000 0.633 703 A CB -0.747 18.261 19.000 0.013 0.000 0.819 703 A HN 2.087 nan 8.150 nan 0.000 0.448 704 S N -0.479 115.237 115.700 0.026 0.000 2.419 704 S HA -0.028 4.443 4.470 0.002 0.000 0.235 704 S C 1.804 176.419 174.600 0.025 0.000 1.019 704 S CA 1.189 59.404 58.200 0.024 0.000 0.982 704 S CB -0.431 62.782 63.200 0.022 0.000 0.789 704 S HN 0.843 nan 8.310 nan 0.000 0.490 705 A N 0.165 123.007 122.820 0.036 0.000 2.255 705 A HA 0.315 4.636 4.320 0.002 0.000 0.206 705 A C 1.813 179.404 177.584 0.013 0.000 1.193 705 A CA 0.891 52.943 52.037 0.026 0.000 0.794 705 A CB -0.807 18.236 19.000 0.072 0.000 0.794 705 A HN 0.562 nan 8.150 nan 0.000 0.481 706 G N -0.352 108.458 108.800 0.017 0.000 2.777 706 G HA2 0.002 3.963 3.960 0.002 0.000 0.211 706 G HA3 0.002 3.963 3.960 0.002 0.000 0.211 706 G C 0.524 175.436 174.900 0.020 0.000 1.149 706 G CA -0.320 44.786 45.100 0.009 0.000 0.785 706 G HN 0.650 nan 8.290 nan 0.000 0.536 707 N N 0.003 118.718 118.700 0.025 0.000 2.416 707 N HA 0.333 5.074 4.740 0.002 0.000 0.246 707 N C 0.033 175.572 175.510 0.048 0.000 1.260 707 N CA -0.201 52.872 53.050 0.038 0.000 0.897 707 N CB 1.567 40.073 38.487 0.031 0.000 1.110 707 N HN 0.112 nan 8.380 nan 0.000 0.439 708 V N -1.181 118.775 119.914 0.069 0.000 2.834 708 V HA 0.773 4.894 4.120 0.002 0.000 0.313 708 V C 0.820 176.957 176.094 0.072 0.000 1.060 708 V CA -0.786 61.567 62.300 0.088 0.000 0.989 708 V CB 1.163 33.061 31.823 0.125 0.000 1.041 708 V HN 0.653 nan 8.190 nan 0.000 0.459 709 G N 0.705 109.552 108.800 0.078 0.000 2.525 709 G HA2 0.305 4.266 3.960 0.002 0.000 0.287 709 G HA3 0.305 4.266 3.960 0.002 0.000 0.287 709 G C 0.209 175.152 174.900 0.071 0.000 1.350 709 G CA -0.002 45.141 45.100 0.072 0.000 1.039 709 G HN 0.777 nan 8.290 nan 0.000 0.513 710 D N -0.505 119.935 120.400 0.066 0.000 2.158 710 D HA -0.106 4.536 4.640 0.002 0.000 0.197 710 D C 2.195 178.525 176.300 0.049 0.000 0.995 710 D CA 1.212 55.242 54.000 0.049 0.000 0.846 710 D CB 0.134 40.950 40.800 0.027 0.000 0.941 710 D HN 0.479 nan 8.370 nan 0.000 0.456 711 Q N -0.986 118.854 119.800 0.066 0.000 2.320 711 Q HA 0.256 4.597 4.340 0.002 0.000 0.201 711 Q C 0.996 177.046 176.000 0.082 0.000 0.910 711 Q CA 0.377 56.236 55.803 0.093 0.000 0.946 711 Q CB 0.944 29.758 28.738 0.126 0.000 1.062 711 Q HN 0.326 nan 8.270 nan 0.000 0.503 712 G N 0.177 109.021 108.800 0.074 0.000 2.175 712 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 712 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 712 G C 0.371 175.344 174.900 0.122 0.000 0.982 712 G CA -0.254 44.884 45.100 0.063 0.000 0.641 712 G HN 0.519 nan 8.290 nan 0.000 0.527 713 G N -0.582 108.302 108.800 0.141 0.000 2.528 713 G HA2 0.708 4.669 3.960 0.002 0.000 0.289 713 G HA3 0.708 4.669 3.960 0.002 0.000 0.289 713 G C 0.575 175.576 174.900 0.169 0.000 1.192 713 G CA 0.234 45.464 45.100 0.215 0.000 0.921 713 G HN 1.522 nan 8.290 nan 0.000 0.512 714 V N -1.822 118.171 119.914 0.132 0.000 2.811 714 V HA 0.620 4.742 4.120 0.002 0.000 0.302 714 V C 0.672 176.764 176.094 -0.003 0.000 1.063 714 V CA -0.121 62.199 62.300 0.033 0.000 1.088 714 V CB 1.184 32.985 31.823 -0.036 0.000 0.982 714 V HN 1.255 nan 8.190 nan 0.000 0.485 715 A N 4.513 127.316 122.820 -0.029 0.000 3.253 715 A HA 0.606 4.927 4.320 0.002 0.000 0.290 715 A C -1.588 175.928 177.584 -0.113 0.000 0.950 715 A CA -1.139 50.867 52.037 -0.052 0.000 0.986 715 A CB -0.448 18.550 19.000 -0.002 0.000 1.104 715 A HN 0.859 nan 8.150 nan 0.000 0.481 716 P HA 0.023 nan 4.420 nan 0.000 0.272 716 P C -0.408 176.706 177.300 -0.310 0.000 1.240 716 P CA -0.305 62.600 63.100 -0.325 0.000 0.791 716 P CB 0.566 31.862 31.700 -0.673 0.000 0.978 717 N N 1.094 119.644 118.700 -0.249 0.000 2.466 717 N HA 0.187 4.928 4.740 0.002 0.000 0.263 717 N C -0.433 174.966 175.510 -0.185 0.000 1.178 717 N CA -0.319 52.637 53.050 -0.157 0.000 0.983 717 N CB -0.402 38.046 38.487 -0.065 0.000 1.331 717 N HN 0.288 nan 8.380 nan 0.000 0.500 718 I N 2.206 122.657 120.570 -0.199 0.000 2.493 718 I HA 0.133 4.304 4.170 0.002 0.000 0.298 718 I C 0.891 176.955 176.117 -0.087 0.000 0.998 718 I CA -0.803 60.400 61.300 -0.162 0.000 1.137 718 I CB 2.121 39.975 38.000 -0.243 0.000 1.310 718 I HN 0.442 nan 8.210 nan 0.000 0.445 719 Q N 2.251 122.025 119.800 -0.043 0.000 2.259 719 Q HA 0.081 4.423 4.340 0.002 0.000 0.201 719 Q C 0.719 176.708 176.000 -0.018 0.000 0.938 719 Q CA 0.856 56.644 55.803 -0.025 0.000 0.872 719 Q CB 0.260 28.996 28.738 -0.004 0.000 0.971 719 Q HN 0.834 nan 8.270 nan 0.000 0.494 720 T N -3.654 110.892 114.554 -0.013 0.000 2.924 720 T HA 0.695 5.046 4.350 0.002 0.000 0.291 720 T C 0.867 175.570 174.700 0.006 0.000 1.045 720 T CA -0.208 61.897 62.100 0.008 0.000 1.015 720 T CB 1.931 70.816 68.868 0.028 0.000 1.103 720 T HN 0.011 nan 8.240 nan 0.000 0.496 721 A N 0.849 123.712 122.820 0.073 0.000 1.933 721 A HA 0.003 4.324 4.320 0.002 0.000 0.218 721 A C 2.010 179.622 177.584 0.047 0.000 1.175 721 A CA 1.663 53.789 52.037 0.148 0.000 0.628 721 A CB -1.030 18.123 19.000 0.256 0.000 0.814 721 A HN 0.931 nan 8.150 nan 0.000 0.444 722 E N -0.205 120.047 120.200 0.088 0.000 2.077 722 E HA -0.193 4.159 4.350 0.002 0.000 0.193 722 E C 1.950 178.588 176.600 0.063 0.000 0.989 722 E CA 1.425 57.912 56.400 0.146 0.000 0.800 722 E CB -0.204 29.620 29.700 0.207 0.000 0.746 722 E HN 0.800 nan 8.360 nan 0.000 0.452 723 E N 0.029 120.240 120.200 0.019 0.000 2.077 723 E HA -0.201 4.150 4.350 0.002 0.000 0.193 723 E C 1.967 178.519 176.600 -0.080 0.000 0.989 723 E CA 0.982 57.386 56.400 0.007 0.000 0.800 723 E CB -0.081 29.631 29.700 0.020 0.000 0.746 723 E HN 0.268 nan 8.360 nan 0.000 0.452 724 A N 0.853 123.537 122.820 -0.227 0.000 1.877 724 A HA -0.146 4.175 4.320 0.002 0.000 0.216 724 A C 2.171 179.536 177.584 -0.365 0.000 1.186 724 A CA 1.084 52.853 52.037 -0.446 0.000 0.620 724 A CB -0.641 17.758 19.000 -1.002 0.000 0.822 724 A HN 0.279 nan 8.150 nan 0.000 0.443 725 L N -0.442 120.575 121.223 -0.343 0.000 2.056 725 L HA -0.179 4.162 4.340 0.002 0.000 0.207 725 L C 2.058 178.786 176.870 -0.236 0.000 1.078 725 L CA 1.359 55.943 54.840 -0.427 0.000 0.749 725 L CB -0.587 40.800 42.059 -1.119 0.000 0.901 725 L HN 0.323 nan 8.230 nan 0.000 0.433 726 D N 0.026 120.394 120.400 -0.052 0.000 2.144 726 D HA -0.187 4.455 4.640 0.002 0.000 0.199 726 D C 2.325 178.656 176.300 0.051 0.000 0.984 726 D CA 1.098 55.170 54.000 0.120 0.000 0.834 726 D CB -0.043 40.844 40.800 0.146 0.000 0.955 726 D HN 0.282 nan 8.370 nan 0.000 0.465 727 L N 0.472 121.696 121.223 0.001 0.000 2.017 727 L HA -0.144 4.197 4.340 0.002 0.000 0.208 727 L C 2.444 179.313 176.870 -0.002 0.000 1.073 727 L CA 0.806 55.651 54.840 0.009 0.000 0.745 727 L CB -0.123 41.934 42.059 -0.004 0.000 0.894 727 L HN -0.004 nan 8.230 nan 0.000 0.432 728 I N -1.304 119.248 120.570 -0.030 0.000 2.226 728 I HA -0.274 3.897 4.170 0.002 0.000 0.245 728 I C 2.328 178.461 176.117 0.027 0.000 1.100 728 I CA 0.932 62.229 61.300 -0.004 0.000 1.374 728 I CB -0.186 37.811 38.000 -0.006 0.000 1.057 728 I HN 0.035 nan 8.210 nan 0.000 0.413 729 V N 0.567 120.508 119.914 0.045 0.000 2.515 729 V HA -0.260 3.861 4.120 0.002 0.000 0.250 729 V C 1.951 178.083 176.094 0.063 0.000 1.058 729 V CA 1.758 64.106 62.300 0.081 0.000 1.064 729 V CB -0.666 31.247 31.823 0.150 0.000 0.675 729 V HN 0.392 nan 8.190 nan 0.000 0.461 730 D N 0.522 120.953 120.400 0.051 0.000 2.144 730 D HA -0.088 4.554 4.640 0.002 0.000 0.200 730 D C 2.225 178.542 176.300 0.028 0.000 0.978 730 D CA 1.548 55.570 54.000 0.037 0.000 0.833 730 D CB -0.197 40.620 40.800 0.030 0.000 0.961 730 D HN 0.448 nan 8.370 nan 0.000 0.470 731 A N 0.658 123.495 122.820 0.028 0.000 1.898 731 A HA -0.095 4.227 4.320 0.002 0.000 0.216 731 A C 2.359 179.969 177.584 0.044 0.000 1.181 731 A CA 0.697 52.750 52.037 0.027 0.000 0.620 731 A CB -0.660 18.352 19.000 0.019 0.000 0.819 731 A HN 0.162 nan 8.150 nan 0.000 0.442 732 I N -0.368 120.235 120.570 0.055 0.000 2.163 732 I HA -0.315 3.856 4.170 0.002 0.000 0.243 732 I C 2.507 178.658 176.117 0.057 0.000 1.085 732 I CA 1.792 63.139 61.300 0.078 0.000 1.347 732 I CB -0.248 37.796 38.000 0.072 0.000 1.044 732 I HN 0.309 nan 8.210 nan 0.000 0.408 733 K N 0.733 121.154 120.400 0.035 0.000 2.025 733 K HA -0.073 4.249 4.320 0.002 0.000 0.207 733 K C 2.281 178.870 176.600 -0.018 0.000 1.049 733 K CA 1.381 57.673 56.287 0.009 0.000 0.933 733 K CB -0.317 32.193 32.500 0.017 0.000 0.714 733 K HN 0.272 nan 8.250 nan 0.000 0.438 734 A N 1.516 124.332 122.820 -0.007 0.000 1.978 734 A HA -0.145 4.176 4.320 0.002 0.000 0.220 734 A C 2.273 179.834 177.584 -0.039 0.000 1.170 734 A CA 1.925 53.951 52.037 -0.018 0.000 0.636 734 A CB -0.625 18.372 19.000 -0.004 0.000 0.810 734 A HN 0.353 nan 8.150 nan 0.000 0.448 735 A N -1.988 120.810 122.820 -0.036 0.000 2.167 735 A HA 0.392 4.713 4.320 0.002 0.000 0.214 735 A C 1.831 179.211 177.584 -0.341 0.000 1.151 735 A CA 1.294 53.285 52.037 -0.076 0.000 0.735 735 A CB -0.818 18.240 19.000 0.096 0.000 0.802 735 A HN 1.943 nan 8.150 nan 0.000 0.467 736 G N -1.446 107.183 108.800 -0.285 0.000 2.132 736 G HA2 -0.203 3.759 3.960 0.002 0.000 0.228 736 G HA3 -0.203 3.759 3.960 0.002 0.000 0.228 736 G C 0.186 174.817 174.900 -0.448 0.000 1.000 736 G CA 0.360 45.254 45.100 -0.342 0.000 0.693 736 G HN 0.665 nan 8.290 nan 0.000 0.515 737 H N -0.125 118.946 119.070 0.002 0.000 2.512 737 H HA 0.223 4.780 4.556 0.002 0.000 0.276 737 H C 0.602 175.933 175.328 0.005 0.000 1.126 737 H CA -0.148 55.900 56.048 -0.001 0.000 1.060 737 H CB 0.502 30.258 29.762 -0.009 0.000 1.646 737 H HN 0.482 nan 8.280 nan 0.000 0.571 738 D N 0.468 120.910 120.400 0.071 0.000 2.533 738 D HA 0.107 4.748 4.640 0.002 0.000 0.236 738 D C 1.565 177.901 176.300 0.060 0.000 1.137 738 D CA 1.926 55.961 54.000 0.059 0.000 0.867 738 D CB 0.452 41.272 40.800 0.033 0.000 1.170 738 D HN 0.580 nan 8.370 nan 0.000 0.474 739 G N 3.896 112.731 108.800 0.059 0.000 2.241 739 G HA2 -0.317 3.645 3.960 0.002 0.000 0.244 739 G HA3 -0.317 3.645 3.960 0.002 0.000 0.244 739 G C 1.105 176.039 174.900 0.056 0.000 0.998 739 G CA 0.544 45.676 45.100 0.054 0.000 0.621 739 G HN 0.570 nan 8.290 nan 0.000 0.519 740 K N -0.493 119.945 120.400 0.063 0.000 2.360 740 K HA 0.443 4.765 4.320 0.002 0.000 0.196 740 K C 0.139 176.746 176.600 0.011 0.000 1.049 740 K CA 0.444 56.760 56.287 0.049 0.000 1.049 740 K CB 1.544 34.083 32.500 0.064 0.000 0.881 740 K HN 0.254 nan 8.250 nan 0.000 0.542 741 V N 2.746 122.666 119.914 0.011 0.000 2.444 741 V HA 0.250 4.372 4.120 0.002 0.000 0.294 741 V C -0.213 175.861 176.094 -0.032 0.000 1.022 741 V CA -0.958 61.320 62.300 -0.038 0.000 0.850 741 V CB 1.611 33.416 31.823 -0.029 0.000 0.992 741 V HN 0.005 nan 8.190 nan 0.000 0.426 742 K N 3.785 124.132 120.400 -0.088 0.000 2.267 742 K HA 0.718 5.039 4.320 0.002 0.000 0.236 742 K C -0.685 175.865 176.600 -0.084 0.000 1.030 742 K CA -0.738 55.510 56.287 -0.064 0.000 0.930 742 K CB 2.219 34.674 32.500 -0.076 0.000 1.182 742 K HN 0.470 nan 8.250 nan 0.000 0.474 743 I N -0.119 120.441 120.570 -0.018 0.000 2.569 743 I HA 0.412 4.584 4.170 0.002 0.000 0.296 743 I C 0.184 176.337 176.117 0.060 0.000 1.028 743 I CA -0.796 60.511 61.300 0.012 0.000 1.082 743 I CB 2.307 40.334 38.000 0.047 0.000 1.264 743 I HN 0.552 nan 8.210 nan 0.000 0.429 744 G N 5.807 114.667 108.800 0.101 0.000 2.524 744 G HA2 0.804 4.765 3.960 0.002 0.000 0.310 744 G HA3 0.804 4.765 3.960 0.002 0.000 0.310 744 G C -1.333 173.563 174.900 -0.007 0.000 1.279 744 G CA -0.478 44.706 45.100 0.139 0.000 0.974 744 G HN 0.400 nan 8.290 nan 0.000 0.484 745 L N 0.851 122.007 121.223 -0.112 0.000 2.370 745 L HA 0.527 4.868 4.340 0.002 0.000 0.266 745 L C -1.313 175.415 176.870 -0.237 0.000 1.002 745 L CA -1.012 53.673 54.840 -0.258 0.000 0.818 745 L CB 2.771 44.621 42.059 -0.349 0.000 1.325 745 L HN 0.428 nan 8.230 nan 0.000 0.418 746 D N 0.309 120.557 120.400 -0.252 0.000 2.462 746 D HA 0.283 4.924 4.640 0.002 0.000 0.245 746 D C 0.261 176.447 176.300 -0.190 0.000 1.122 746 D CA -0.446 53.447 54.000 -0.179 0.000 0.864 746 D CB 1.616 42.360 40.800 -0.094 0.000 1.098 746 D HN 0.484 nan 8.370 nan 0.000 0.541 747 C N 2.922 122.096 119.300 -0.210 0.000 2.475 747 C HA 0.323 4.785 4.460 0.002 0.000 0.279 747 C C 1.714 176.656 174.990 -0.080 0.000 1.322 747 C CA 0.523 59.466 59.018 -0.125 0.000 1.734 747 C CB -1.177 26.449 27.740 -0.191 0.000 2.005 747 C HN 0.907 nan 8.230 nan 0.000 0.495 748 A N 1.330 124.058 122.820 -0.153 0.000 2.745 748 A HA -0.241 4.080 4.320 0.002 0.000 0.296 748 A C 1.649 179.008 177.584 -0.375 0.000 1.500 748 A CA 0.995 52.934 52.037 -0.163 0.000 0.766 748 A CB -1.989 16.973 19.000 -0.064 0.000 1.030 748 A HN 1.117 nan 8.150 nan 0.000 0.489 749 S N -0.926 114.447 115.700 -0.544 0.000 2.440 749 S HA -0.182 4.289 4.470 0.002 0.000 0.240 749 S C 1.686 175.775 174.600 -0.850 0.000 1.014 749 S CA 1.749 59.278 58.200 -1.119 0.000 0.980 749 S CB -0.614 62.166 63.200 -0.701 0.000 0.775 749 S HN 1.146 nan 8.310 nan 0.000 0.499 750 S N 1.514 116.966 115.700 -0.414 0.000 2.440 750 S HA -0.044 4.428 4.470 0.002 0.000 0.238 750 S C 1.743 176.175 174.600 -0.281 0.000 1.010 750 S CA 1.021 59.081 58.200 -0.234 0.000 0.972 750 S CB -0.336 62.790 63.200 -0.124 0.000 0.774 750 S HN 0.549 nan 8.310 nan 0.000 0.501 751 E N 0.746 120.686 120.200 -0.434 0.000 2.274 751 E HA -0.025 4.327 4.350 0.002 0.000 0.194 751 E C 0.730 176.954 176.600 -0.628 0.000 0.996 751 E CA 0.616 56.778 56.400 -0.397 0.000 0.840 751 E CB -0.062 29.467 29.700 -0.286 0.000 0.772 751 E HN 0.827 nan 8.360 nan 0.000 0.491 752 F N -2.233 117.357 119.950 -0.600 0.000 2.814 752 F HA 0.343 4.872 4.527 0.002 0.000 0.326 752 F C -0.129 175.473 175.800 -0.329 0.000 1.159 752 F CA -1.342 56.249 58.000 -0.682 0.000 1.234 752 F CB -0.460 37.974 39.000 -0.942 0.000 1.016 752 F HN -0.279 nan 8.300 nan 0.000 0.510 753 F N 3.978 123.662 119.950 -0.443 0.000 2.368 753 F HA 0.588 5.116 4.527 0.002 0.000 0.362 753 F C -0.391 175.164 175.800 -0.409 0.000 1.137 753 F CA -1.060 56.599 58.000 -0.568 0.000 1.161 753 F CB 0.296 38.958 39.000 -0.563 0.000 1.265 753 F HN -0.002 nan 8.300 nan 0.000 0.530 754 K N 5.002 124.955 120.400 -0.745 0.000 2.378 754 K HA 0.267 4.588 4.320 0.002 0.000 0.252 754 K C -0.821 175.501 176.600 -0.464 0.000 0.931 754 K CA -0.929 55.000 56.287 -0.596 0.000 0.794 754 K CB 1.646 33.868 32.500 -0.463 0.000 1.181 754 K HN 0.455 nan 8.250 nan 0.000 0.425 755 D N 1.743 121.938 120.400 -0.341 0.000 2.697 755 D HA -0.197 4.445 4.640 0.002 0.000 0.235 755 D C 0.793 176.971 176.300 -0.205 0.000 1.167 755 D CA 1.646 55.550 54.000 -0.160 0.000 0.656 755 D CB -1.149 39.704 40.800 0.089 0.000 1.025 755 D HN 1.104 nan 8.370 nan 0.000 0.419 756 G N -0.931 107.569 108.800 -0.499 0.000 2.186 756 G HA2 -0.378 3.583 3.960 0.002 0.000 0.266 756 G HA3 -0.378 3.583 3.960 0.002 0.000 0.266 756 G C 0.420 175.309 174.900 -0.019 0.000 0.982 756 G CA 1.166 46.129 45.100 -0.230 0.000 0.670 756 G HN 0.463 nan 8.290 nan 0.000 0.533 757 K N -1.093 119.211 120.400 -0.161 0.000 2.352 757 K HA 0.669 4.990 4.320 0.002 0.000 0.240 757 K C -1.077 175.434 176.600 -0.147 0.000 1.017 757 K CA -0.935 55.393 56.287 0.068 0.000 0.851 757 K CB 1.290 33.978 32.500 0.314 0.000 1.261 757 K HN 0.096 nan 8.250 nan 0.000 0.451 758 Y N 0.261 120.660 120.300 0.165 0.000 2.328 758 Y HA 0.158 4.710 4.550 0.002 0.000 0.336 758 Y C -0.181 175.647 175.900 -0.119 0.000 0.960 758 Y CA -0.815 57.375 58.100 0.149 0.000 1.134 758 Y CB 1.597 40.231 38.460 0.290 0.000 1.166 758 Y HN 0.449 nan 8.280 nan 0.000 0.464 759 D N 3.846 124.088 120.400 -0.264 0.000 2.396 759 D HA 0.216 4.857 4.640 0.002 0.000 0.225 759 D C 0.229 176.354 176.300 -0.291 0.000 1.121 759 D CA -0.096 53.574 54.000 -0.550 0.000 0.853 759 D CB 0.927 41.099 40.800 -1.047 0.000 1.043 759 D HN 0.620 nan 8.370 nan 0.000 0.500 760 L N 2.602 123.691 121.223 -0.223 0.000 2.650 760 L HA 0.128 4.469 4.340 0.002 0.000 0.235 760 L C 0.519 177.332 176.870 -0.095 0.000 1.149 760 L CA 0.428 55.093 54.840 -0.293 0.000 0.887 760 L CB -0.059 41.889 42.059 -0.186 0.000 1.021 760 L HN 0.359 nan 8.230 nan 0.000 0.441 761 D N -0.977 119.433 120.400 0.017 0.000 3.007 761 D HA 0.018 4.660 4.640 0.002 0.000 0.363 761 D C 1.096 177.427 176.300 0.051 0.000 1.474 761 D CA -0.429 53.584 54.000 0.022 0.000 0.767 761 D CB 0.062 40.894 40.800 0.053 0.000 1.227 761 D HN 0.196 nan 8.370 nan 0.000 0.471 762 F N -0.299 119.608 119.950 -0.072 0.000 2.641 762 F HA 0.233 4.761 4.527 0.002 0.000 0.298 762 F C 1.329 177.135 175.800 0.010 0.000 1.146 762 F CA 0.299 58.282 58.000 -0.028 0.000 1.464 762 F CB -0.022 38.968 39.000 -0.017 0.000 1.101 762 F HN -0.113 nan 8.300 nan 0.000 0.585 763 K N 0.544 120.548 120.400 -0.659 0.000 2.444 763 K HA 0.014 4.336 4.320 0.002 0.000 0.193 763 K C -0.134 176.339 176.600 -0.212 0.000 1.024 763 K CA -0.053 55.919 56.287 -0.524 0.000 1.077 763 K CB -0.237 31.903 32.500 -0.600 0.000 0.833 763 K HN 0.208 nan 8.250 nan 0.000 0.517 764 N N 0.918 119.552 118.700 -0.109 0.000 2.443 764 N HA 0.116 4.857 4.740 0.002 0.000 0.269 764 N C -1.831 173.696 175.510 0.027 0.000 0.985 764 N CA -2.205 50.826 53.050 -0.032 0.000 0.921 764 N CB 1.508 39.988 38.487 -0.012 0.000 1.195 764 N HN -0.235 nan 8.380 nan 0.000 0.492 765 P HA -0.153 nan 4.420 nan 0.000 0.215 765 P C -0.165 177.174 177.300 0.064 0.000 1.157 765 P CA 1.300 64.428 63.100 0.047 0.000 0.874 765 P CB 0.254 31.969 31.700 0.025 0.000 0.790 766 N N 0.349 119.075 118.700 0.044 0.000 2.484 766 N HA 0.029 4.770 4.740 0.002 0.000 0.245 766 N C 0.266 175.808 175.510 0.055 0.000 1.184 766 N CA 0.176 53.248 53.050 0.038 0.000 0.884 766 N CB -0.306 38.191 38.487 0.017 0.000 1.182 766 N HN 0.098 nan 8.380 nan 0.000 0.493 767 S N 1.069 116.836 115.700 0.112 0.000 2.516 767 S HA -0.069 4.402 4.470 0.002 0.000 0.282 767 S C -0.033 174.640 174.600 0.121 0.000 1.286 767 S CA -0.490 57.815 58.200 0.176 0.000 1.066 767 S CB 0.486 63.885 63.200 0.331 0.000 0.884 767 S HN 0.206 nan 8.310 nan 0.000 0.491 768 D N 3.552 123.988 120.400 0.059 0.000 2.363 768 D HA 0.131 4.772 4.640 0.002 0.000 0.263 768 D C 0.737 176.859 176.300 -0.296 0.000 1.258 768 D CA 0.058 54.012 54.000 -0.078 0.000 0.907 768 D CB 0.781 41.561 40.800 -0.034 0.000 1.107 768 D HN 0.458 nan 8.370 nan 0.000 0.495 769 K N 1.395 121.402 120.400 -0.655 0.000 2.442 769 K HA -0.083 4.238 4.320 0.002 0.000 0.198 769 K C 1.775 177.948 176.600 -0.712 0.000 1.044 769 K CA 0.456 55.888 56.287 -1.425 0.000 0.948 769 K CB -0.016 31.765 32.500 -1.199 0.000 0.762 769 K HN 0.262 nan 8.250 nan 0.000 0.472 770 S N 0.209 115.710 115.700 -0.332 0.000 2.453 770 S HA -0.033 4.438 4.470 0.002 0.000 0.231 770 S C 1.343 175.930 174.600 -0.022 0.000 1.005 770 S CA 0.866 58.984 58.200 -0.137 0.000 0.949 770 S CB 0.057 63.203 63.200 -0.091 0.000 0.774 770 S HN 0.093 nan 8.310 nan 0.000 0.510 771 K N 0.080 120.498 120.400 0.031 0.000 2.379 771 K HA 0.097 4.418 4.320 0.002 0.000 0.194 771 K C -0.349 176.433 176.600 0.304 0.000 1.031 771 K CA -0.152 56.225 56.287 0.149 0.000 1.037 771 K CB -0.159 32.432 32.500 0.152 0.000 0.824 771 K HN 0.395 nan 8.250 nan 0.000 0.516 772 W N 2.402 123.728 121.300 0.043 0.000 2.295 772 W HA 0.078 4.740 4.660 0.002 0.000 0.335 772 W C 0.635 177.206 176.519 0.088 0.000 1.351 772 W CA -0.570 56.818 57.345 0.072 0.000 1.273 772 W CB -0.451 29.049 29.460 0.066 0.000 1.214 772 W HN -0.117 nan 8.180 nan 0.000 0.563 773 L N 2.892 124.301 121.223 0.311 0.000 2.379 773 L HA 0.422 4.764 4.340 0.002 0.000 0.269 773 L C 0.924 177.977 176.870 0.305 0.000 1.084 773 L CA -0.674 54.304 54.840 0.231 0.000 0.802 773 L CB 0.998 43.130 42.059 0.122 0.000 1.175 773 L HN 0.304 nan 8.230 nan 0.000 0.448 774 T N 0.444 115.140 114.554 0.237 0.000 2.862 774 T HA 0.300 4.651 4.350 0.002 0.000 0.276 774 T C 1.259 176.126 174.700 0.277 0.000 0.974 774 T CA 0.243 62.501 62.100 0.264 0.000 0.966 774 T CB 1.509 70.477 68.868 0.167 0.000 1.072 774 T HN 0.747 nan 8.240 nan 0.000 0.538 775 G N 1.784 110.755 108.800 0.285 0.000 2.553 775 G HA2 -0.133 3.828 3.960 0.002 0.000 0.218 775 G HA3 -0.133 3.828 3.960 0.002 0.000 0.218 775 G C -1.007 173.950 174.900 0.095 0.000 1.195 775 G CA 1.014 46.240 45.100 0.210 0.000 0.779 775 G HN 0.605 nan 8.290 nan 0.000 0.577 776 P HA -0.045 nan 4.420 nan 0.000 0.217 776 P C 1.963 179.317 177.300 0.089 0.000 1.150 776 P CA 1.194 64.304 63.100 0.018 0.000 0.832 776 P CB -0.016 31.662 31.700 -0.035 0.000 0.787 777 Q N -1.207 118.637 119.800 0.073 0.000 2.119 777 Q HA -0.132 4.209 4.340 0.002 0.000 0.201 777 Q C 1.993 177.975 176.000 -0.030 0.000 0.972 777 Q CA 0.907 56.740 55.803 0.049 0.000 0.847 777 Q CB -0.723 28.054 28.738 0.065 0.000 0.903 777 Q HN 0.166 nan 8.270 nan 0.000 0.433 778 L N 0.637 121.811 121.223 -0.082 0.000 2.093 778 L HA -0.075 4.266 4.340 0.002 0.000 0.208 778 L C 2.097 178.634 176.870 -0.555 0.000 1.085 778 L CA 1.894 56.501 54.840 -0.390 0.000 0.755 778 L CB -0.818 40.943 42.059 -0.498 0.000 0.904 778 L HN 0.099 nan 8.230 nan 0.000 0.435 779 A N -0.802 121.942 122.820 -0.127 0.000 1.902 779 A HA -0.210 4.111 4.320 0.002 0.000 0.217 779 A C 1.992 179.690 177.584 0.190 0.000 1.181 779 A CA 1.818 53.891 52.037 0.060 0.000 0.623 779 A CB -0.765 18.506 19.000 0.452 0.000 0.818 779 A HN 0.524 nan 8.150 nan 0.000 0.443 780 D N -0.374 120.132 120.400 0.178 0.000 2.144 780 D HA -0.143 4.498 4.640 0.002 0.000 0.199 780 D C 1.849 178.224 176.300 0.125 0.000 0.984 780 D CA 1.401 55.526 54.000 0.209 0.000 0.834 780 D CB -0.375 40.502 40.800 0.128 0.000 0.955 780 D HN 0.383 nan 8.370 nan 0.000 0.465 781 L N 0.274 121.471 121.223 -0.044 0.000 2.046 781 L HA -0.198 4.143 4.340 0.002 0.000 0.208 781 L C 2.103 178.975 176.870 0.003 0.000 1.077 781 L CA 1.552 56.343 54.840 -0.082 0.000 0.747 781 L CB -0.763 41.148 42.059 -0.246 0.000 0.896 781 L HN -0.054 nan 8.230 nan 0.000 0.432 782 Y N -0.405 119.861 120.300 -0.057 0.000 2.145 782 Y HA -0.232 4.320 4.550 0.002 0.000 0.286 782 Y C 2.933 178.868 175.900 0.059 0.000 1.145 782 Y CA 1.601 59.653 58.100 -0.079 0.000 1.148 782 Y CB -1.247 37.029 38.460 -0.306 0.000 0.981 782 Y HN 0.336 nan 8.280 nan 0.000 0.507 783 H N -1.190 118.095 119.070 0.358 0.000 2.422 783 H HA -0.153 4.404 4.556 0.002 0.000 0.298 783 H C 2.499 177.922 175.328 0.157 0.000 1.098 783 H CA 1.545 57.740 56.048 0.245 0.000 1.315 783 H CB -0.433 29.453 29.762 0.206 0.000 1.382 783 H HN 0.306 nan 8.280 nan 0.000 0.523 784 S N 0.273 116.125 115.700 0.253 0.000 2.368 784 S HA -0.077 4.394 4.470 0.002 0.000 0.225 784 S C 2.331 177.023 174.600 0.155 0.000 1.030 784 S CA 0.680 58.976 58.200 0.160 0.000 0.999 784 S CB -0.266 63.007 63.200 0.121 0.000 0.844 784 S HN 0.293 nan 8.310 nan 0.000 0.459 785 L N 0.500 121.852 121.223 0.215 0.000 2.093 785 L HA -0.045 4.296 4.340 0.002 0.000 0.208 785 L C 2.774 179.812 176.870 0.279 0.000 1.085 785 L CA 1.327 56.353 54.840 0.309 0.000 0.755 785 L CB -0.486 41.769 42.059 0.326 0.000 0.904 785 L HN 0.386 nan 8.230 nan 0.000 0.435 786 M N 0.165 119.892 119.600 0.211 0.000 2.159 786 M HA -0.209 4.272 4.480 0.002 0.000 0.263 786 M C 2.276 178.647 176.300 0.119 0.000 1.063 786 M CA 1.822 57.221 55.300 0.164 0.000 1.110 786 M CB -0.304 32.386 32.600 0.150 0.000 1.374 786 M HN 0.231 nan 8.290 nan 0.000 0.411 787 K N 0.112 120.571 120.400 0.098 0.000 2.228 787 K HA -0.104 4.218 4.320 0.002 0.000 0.202 787 K C 2.044 178.632 176.600 -0.020 0.000 1.051 787 K CA 0.994 57.308 56.287 0.044 0.000 0.960 787 K CB -0.192 32.333 32.500 0.042 0.000 0.743 787 K HN 0.239 nan 8.250 nan 0.000 0.458 788 R N -0.354 120.096 120.500 -0.083 0.000 2.140 788 R HA 0.064 4.405 4.340 0.002 0.000 0.213 788 R C -0.298 175.741 176.300 -0.434 0.000 1.059 788 R CA 0.449 56.359 56.100 -0.317 0.000 1.000 788 R CB 0.232 30.221 30.300 -0.518 0.000 0.910 788 R HN 0.139 nan 8.270 nan 0.000 0.455 789 Y N -0.018 120.320 120.300 0.063 0.000 2.549 789 Y HA 0.377 4.928 4.550 0.002 0.000 0.339 789 Y C -1.949 173.985 175.900 0.056 0.000 1.053 789 Y CA -3.197 54.940 58.100 0.061 0.000 1.105 789 Y CB 1.423 39.929 38.460 0.076 0.000 1.258 789 Y HN -0.008 nan 8.280 nan 0.000 0.478 790 P HA 0.145 nan 4.420 nan 0.000 0.228 790 P C -0.517 176.856 177.300 0.121 0.000 1.748 790 P CA 0.524 63.705 63.100 0.135 0.000 0.909 790 P CB -0.577 31.187 31.700 0.107 0.000 1.882 791 I N 1.372 122.025 120.570 0.138 0.000 2.396 791 I HA 0.004 4.176 4.170 0.002 0.000 0.289 791 I C 1.696 177.869 176.117 0.094 0.000 1.056 791 I CA -0.271 61.092 61.300 0.105 0.000 1.365 791 I CB 1.518 39.581 38.000 0.106 0.000 1.407 791 I HN -0.041 nan 8.210 nan 0.000 0.509 792 V N 1.660 121.638 119.914 0.106 0.000 3.528 792 V HA 0.338 4.459 4.120 0.002 0.000 0.294 792 V C 0.367 176.571 176.094 0.184 0.000 1.404 792 V CA -0.015 62.384 62.300 0.164 0.000 1.065 792 V CB 0.296 32.265 31.823 0.243 0.000 0.904 792 V HN 0.655 nan 8.190 nan 0.000 0.435 793 S N -0.051 115.712 115.700 0.106 0.000 2.548 793 S HA 0.757 5.229 4.470 0.002 0.000 0.278 793 S C -1.394 173.178 174.600 -0.046 0.000 1.150 793 S CA -0.491 57.734 58.200 0.043 0.000 0.907 793 S CB 1.695 64.905 63.200 0.018 0.000 1.108 793 S HN 0.342 nan 8.310 nan 0.000 0.459 794 I N 3.195 123.708 120.570 -0.096 0.000 2.499 794 I HA 0.442 4.613 4.170 0.002 0.000 0.288 794 I C -0.303 175.697 176.117 -0.196 0.000 1.048 794 I CA -0.495 60.684 61.300 -0.203 0.000 1.062 794 I CB 2.018 39.837 38.000 -0.302 0.000 1.238 794 I HN 0.619 nan 8.210 nan 0.000 0.426 795 E N 5.484 125.556 120.200 -0.215 0.000 2.179 795 E HA 0.177 4.528 4.350 0.002 0.000 0.275 795 E C -0.862 175.622 176.600 -0.193 0.000 0.945 795 E CA -0.485 55.831 56.400 -0.140 0.000 0.792 795 E CB 1.024 30.661 29.700 -0.105 0.000 1.125 795 E HN 0.497 nan 8.360 nan 0.000 0.397 796 D N 4.017 124.388 120.400 -0.048 0.000 2.704 796 D HA -0.154 4.488 4.640 0.002 0.000 0.232 796 D C -1.771 174.230 176.300 -0.499 0.000 1.183 796 D CA 0.433 54.393 54.000 -0.066 0.000 0.647 796 D CB -0.414 40.383 40.800 -0.006 0.000 1.013 796 D HN 0.461 nan 8.370 nan 0.000 0.415 797 P HA -0.127 nan 4.420 nan 0.000 0.222 797 P C 0.341 176.689 177.300 -1.587 0.000 1.147 797 P CA 1.030 63.356 63.100 -1.289 0.000 0.790 797 P CB 0.249 31.033 31.700 -1.526 0.000 0.780 798 F N -0.745 118.624 119.950 -0.969 0.000 2.640 798 F HA 0.605 5.134 4.527 0.002 0.000 0.324 798 F C 0.609 176.329 175.800 -0.133 0.000 1.077 798 F CA -1.584 56.032 58.000 -0.640 0.000 0.965 798 F CB 0.412 38.942 39.000 -0.783 0.000 1.351 798 F HN -0.222 nan 8.300 nan 0.000 0.487 799 A N 0.542 123.397 122.820 0.059 0.000 2.536 799 A HA 0.115 4.436 4.320 0.002 0.000 0.234 799 A C 1.363 178.964 177.584 0.028 0.000 1.076 799 A CA 0.186 52.144 52.037 -0.131 0.000 0.769 799 A CB -0.141 18.391 19.000 -0.780 0.000 1.020 799 A HN 0.947 nan 8.150 nan 0.000 0.508 800 E N 0.047 120.212 120.200 -0.058 0.000 2.396 800 E HA -0.183 4.168 4.350 0.002 0.000 0.200 800 E C -0.485 175.927 176.600 -0.313 0.000 1.023 800 E CA 1.563 57.881 56.400 -0.136 0.000 0.857 800 E CB -0.033 29.648 29.700 -0.030 0.000 0.775 800 E HN 0.647 nan 8.360 nan 0.000 0.525 801 D N 0.352 120.588 120.400 -0.273 0.000 2.562 801 D HA 0.019 4.661 4.640 0.002 0.000 0.246 801 D C -0.464 175.672 176.300 -0.274 0.000 1.347 801 D CA -0.098 53.695 54.000 -0.346 0.000 0.800 801 D CB 0.349 41.165 40.800 0.026 0.000 1.111 801 D HN 0.002 nan 8.370 nan 0.000 0.508 802 D N -0.046 120.224 120.400 -0.217 0.000 3.085 802 D HA 0.052 4.693 4.640 0.002 0.000 0.243 802 D C 1.151 177.537 176.300 0.142 0.000 1.232 802 D CA -0.302 53.686 54.000 -0.020 0.000 0.913 802 D CB -0.316 40.423 40.800 -0.102 0.000 1.108 802 D HN 0.131 nan 8.370 nan 0.000 0.468 803 W N 0.485 121.854 121.300 0.115 0.000 2.290 803 W HA -0.281 4.380 4.660 0.002 0.000 0.328 803 W C 2.359 178.965 176.519 0.144 0.000 1.272 803 W CA 1.163 58.556 57.345 0.081 0.000 1.262 803 W CB -0.354 29.108 29.460 0.004 0.000 1.151 803 W HN 0.201 nan 8.180 nan 0.000 0.473 804 E N 0.621 121.025 120.200 0.341 0.000 2.130 804 E HA -0.246 4.106 4.350 0.002 0.000 0.196 804 E C 2.053 178.734 176.600 0.135 0.000 0.998 804 E CA 2.085 58.614 56.400 0.215 0.000 0.806 804 E CB -0.766 29.023 29.700 0.148 0.000 0.738 804 E HN 0.154 nan 8.360 nan 0.000 0.459 805 A N -0.507 122.321 122.820 0.014 0.000 1.933 805 A HA -0.149 4.172 4.320 0.002 0.000 0.218 805 A C 2.056 179.338 177.584 -0.503 0.000 1.175 805 A CA 1.501 53.298 52.037 -0.400 0.000 0.628 805 A CB -1.139 17.477 19.000 -0.640 0.000 0.814 805 A HN 0.475 nan 8.150 nan 0.000 0.444 806 W N 0.403 121.569 121.300 -0.223 0.000 2.379 806 W HA -0.069 4.592 4.660 0.002 0.000 0.307 806 W C 2.854 179.496 176.519 0.205 0.000 1.200 806 W CA 1.540 58.931 57.345 0.076 0.000 1.297 806 W CB -0.731 28.816 29.460 0.146 0.000 1.140 806 W HN 0.252 nan 8.180 nan 0.000 0.507 807 S N -1.141 114.816 115.700 0.429 0.000 2.359 807 S HA -0.299 4.172 4.470 0.002 0.000 0.224 807 S C 1.749 176.540 174.600 0.317 0.000 1.035 807 S CA 1.693 60.101 58.200 0.347 0.000 1.018 807 S CB -0.907 62.453 63.200 0.268 0.000 0.876 807 S HN 0.388 nan 8.310 nan 0.000 0.448 808 H N 0.093 119.270 119.070 0.178 0.000 2.321 808 H HA -0.105 4.453 4.556 0.002 0.000 0.300 808 H C 2.115 177.576 175.328 0.222 0.000 1.087 808 H CA 1.723 57.861 56.048 0.150 0.000 1.319 808 H CB -0.457 29.352 29.762 0.079 0.000 1.379 808 H HN 0.433 nan 8.280 nan 0.000 0.501 809 F N 0.743 120.763 119.950 0.117 0.000 2.146 809 F HA -0.133 4.395 4.527 0.002 0.000 0.298 809 F C 2.379 178.255 175.800 0.126 0.000 1.096 809 F CA 1.124 59.211 58.000 0.145 0.000 1.275 809 F CB -1.079 38.105 39.000 0.308 0.000 1.008 809 F HN 0.109 nan 8.300 nan 0.000 0.480 810 F N 1.493 121.456 119.950 0.020 0.000 2.202 810 F HA -0.176 4.352 4.527 0.002 0.000 0.301 810 F C 2.196 177.920 175.800 -0.126 0.000 1.082 810 F CA 1.649 59.592 58.000 -0.094 0.000 1.313 810 F CB -0.551 38.493 39.000 0.073 0.000 1.024 810 F HN -0.097 nan 8.300 nan 0.000 0.495 811 K N -0.946 119.424 120.400 -0.049 0.000 2.160 811 K HA -0.181 4.140 4.320 0.002 0.000 0.206 811 K C 1.301 177.759 176.600 -0.236 0.000 1.047 811 K CA 1.844 58.063 56.287 -0.113 0.000 0.930 811 K CB -0.403 32.052 32.500 -0.076 0.000 0.720 811 K HN 0.448 nan 8.250 nan 0.000 0.450 812 T N -4.342 110.040 114.554 -0.286 0.000 3.399 812 T HA 0.436 4.787 4.350 0.002 0.000 0.305 812 T C 1.263 175.808 174.700 -0.258 0.000 0.983 812 T CA 0.056 62.013 62.100 -0.238 0.000 0.967 812 T CB 0.767 69.537 68.868 -0.163 0.000 1.186 812 T HN 0.062 nan 8.240 nan 0.000 0.504 813 A N 2.097 124.579 122.820 -0.564 0.000 1.859 813 A HA 0.370 4.691 4.320 0.002 0.000 0.217 813 A C 2.458 179.820 177.584 -0.370 0.000 1.198 813 A CA 2.069 53.681 52.037 -0.708 0.000 0.629 813 A CB -1.479 17.035 19.000 -0.810 0.000 0.830 813 A HN 1.721 nan 8.150 nan 0.000 0.446 814 G N -1.506 107.076 108.800 -0.365 0.000 2.199 814 G HA2 -0.257 3.704 3.960 0.002 0.000 0.254 814 G HA3 -0.257 3.704 3.960 0.002 0.000 0.254 814 G C 0.377 175.166 174.900 -0.185 0.000 0.982 814 G CA 0.878 45.844 45.100 -0.224 0.000 0.632 814 G HN 1.668 nan 8.290 nan 0.000 0.529 815 I N -3.304 117.143 120.570 -0.206 0.000 3.343 815 I HA 0.745 4.916 4.170 0.002 0.000 0.315 815 I C 0.037 176.061 176.117 -0.156 0.000 1.153 815 I CA -1.431 59.786 61.300 -0.139 0.000 0.952 815 I CB 1.471 39.440 38.000 -0.051 0.000 1.287 815 I HN 0.088 nan 8.210 nan 0.000 0.472 816 Q N 2.063 121.789 119.800 -0.123 0.000 2.311 816 Q HA 0.279 4.620 4.340 0.002 0.000 0.272 816 Q C -1.388 174.606 176.000 -0.010 0.000 1.012 816 Q CA -0.026 55.715 55.803 -0.102 0.000 0.891 816 Q CB 0.749 29.482 28.738 -0.008 0.000 1.201 816 Q HN 0.504 nan 8.270 nan 0.000 0.391 817 I N 5.574 126.171 120.570 0.045 0.000 2.382 817 I HA 0.262 4.434 4.170 0.002 0.000 0.286 817 I C -0.513 175.620 176.117 0.027 0.000 1.002 817 I CA -0.663 60.687 61.300 0.084 0.000 1.135 817 I CB 1.314 39.478 38.000 0.273 0.000 1.288 817 I HN 0.449 nan 8.210 nan 0.000 0.448 818 V N 5.318 125.248 119.914 0.028 0.000 2.481 818 V HA 0.675 4.797 4.120 0.002 0.000 0.286 818 V C 0.597 176.779 176.094 0.147 0.000 1.042 818 V CA -0.721 61.589 62.300 0.016 0.000 0.928 818 V CB 1.582 33.384 31.823 -0.035 0.000 0.986 818 V HN 0.838 nan 8.190 nan 0.000 0.462 819 A N 2.561 125.424 122.820 0.071 0.000 2.276 819 A HA 0.647 4.969 4.320 0.002 0.000 0.316 819 A C 0.120 177.725 177.584 0.034 0.000 1.229 819 A CA -0.262 51.800 52.037 0.042 0.000 0.851 819 A CB 1.054 19.985 19.000 -0.115 0.000 1.165 819 A HN 0.889 nan 8.150 nan 0.000 0.513 820 D N 0.674 121.097 120.400 0.038 0.000 3.137 820 D HA 0.008 4.649 4.640 0.002 0.000 0.236 820 D C 0.635 176.927 176.300 -0.013 0.000 1.557 820 D CA 0.551 54.559 54.000 0.013 0.000 1.305 820 D CB 0.259 41.070 40.800 0.018 0.000 1.065 820 D HN 0.386 nan 8.370 nan 0.000 0.290 821 D N 0.372 120.767 120.400 -0.008 0.000 2.269 821 D HA -0.070 4.571 4.640 0.002 0.000 0.208 821 D C 2.069 178.329 176.300 -0.066 0.000 0.963 821 D CA 0.240 54.227 54.000 -0.021 0.000 0.864 821 D CB 0.119 40.908 40.800 -0.017 0.000 0.936 821 D HN 0.176 nan 8.370 nan 0.000 0.505 822 L N 0.862 121.977 121.223 -0.180 0.000 2.046 822 L HA -0.134 4.208 4.340 0.002 0.000 0.208 822 L C 2.163 178.850 176.870 -0.305 0.000 1.077 822 L CA 1.941 56.511 54.840 -0.449 0.000 0.747 822 L CB -0.570 40.916 42.059 -0.954 0.000 0.896 822 L HN 0.078 nan 8.230 nan 0.000 0.432 823 T N -4.307 110.148 114.554 -0.164 0.000 2.990 823 T HA 0.117 4.468 4.350 0.002 0.000 0.249 823 T C 0.929 175.609 174.700 -0.032 0.000 1.039 823 T CA 0.405 62.469 62.100 -0.060 0.000 1.036 823 T CB -0.578 68.290 68.868 -0.002 0.000 0.994 823 T HN 0.582 nan 8.240 nan 0.000 0.489 824 V N 0.797 120.698 119.914 -0.022 0.000 5.257 824 V HA -0.259 3.863 4.120 0.002 0.000 0.265 824 V C 0.461 176.549 176.094 -0.009 0.000 0.646 824 V CA 0.811 63.109 62.300 -0.003 0.000 0.650 824 V CB -3.563 28.275 31.823 0.024 0.000 0.424 824 V HN 0.753 nan 8.190 nan 0.000 0.862 825 T N -1.206 113.339 114.554 -0.014 0.000 3.935 825 T HA -0.277 4.074 4.350 0.002 0.000 0.346 825 T C 0.292 174.971 174.700 -0.034 0.000 0.758 825 T CA 1.582 63.669 62.100 -0.023 0.000 1.874 825 T CB -1.535 67.324 68.868 -0.015 0.000 1.875 825 T HN 1.325 nan 8.240 nan 0.000 0.802 826 N N 0.806 119.483 118.700 -0.039 0.000 2.469 826 N HA 0.294 5.035 4.740 0.002 0.000 0.253 826 N C -1.784 173.683 175.510 -0.070 0.000 0.970 826 N CA -2.373 50.649 53.050 -0.046 0.000 0.940 826 N CB 2.014 40.480 38.487 -0.036 0.000 1.128 826 N HN -0.072 nan 8.380 nan 0.000 0.503 827 P HA -0.168 nan 4.420 nan 0.000 0.217 827 P C 0.817 178.049 177.300 -0.113 0.000 1.148 827 P CA 1.557 64.592 63.100 -0.108 0.000 0.834 827 P CB 0.458 32.104 31.700 -0.091 0.000 0.783 828 K N -0.809 119.538 120.400 -0.089 0.000 2.097 828 K HA -0.051 4.271 4.320 0.002 0.000 0.205 828 K C 2.185 178.727 176.600 -0.096 0.000 1.050 828 K CA 1.100 57.332 56.287 -0.092 0.000 0.938 828 K CB -0.170 32.286 32.500 -0.074 0.000 0.718 828 K HN 0.117 nan 8.250 nan 0.000 0.442 829 R N 0.392 120.851 120.500 -0.068 0.000 2.153 829 R HA 0.071 4.412 4.340 0.002 0.000 0.218 829 R C 2.216 178.513 176.300 -0.005 0.000 1.072 829 R CA 0.601 56.694 56.100 -0.010 0.000 0.990 829 R CB -0.096 30.209 30.300 0.009 0.000 0.889 829 R HN 0.159 nan 8.270 nan 0.000 0.452 830 I N 0.684 121.197 120.570 -0.094 0.000 2.252 830 I HA -0.240 3.931 4.170 0.002 0.000 0.245 830 I C 2.549 178.500 176.117 -0.277 0.000 1.102 830 I CA 1.133 62.310 61.300 -0.204 0.000 1.385 830 I CB -0.322 37.498 38.000 -0.300 0.000 1.064 830 I HN 0.161 nan 8.210 nan 0.000 0.414 831 A N 0.374 123.056 122.820 -0.230 0.000 1.902 831 A HA -0.211 4.110 4.320 0.002 0.000 0.217 831 A C 2.378 179.832 177.584 -0.217 0.000 1.181 831 A CA 2.474 54.375 52.037 -0.226 0.000 0.623 831 A CB -1.094 17.798 19.000 -0.180 0.000 0.818 831 A HN 0.377 nan 8.150 nan 0.000 0.443 832 T N 0.326 114.738 114.554 -0.237 0.000 2.746 832 T HA -0.027 4.324 4.350 0.002 0.000 0.267 832 T C 2.225 176.696 174.700 -0.381 0.000 1.039 832 T CA 1.596 63.456 62.100 -0.400 0.000 1.142 832 T CB -0.475 68.018 68.868 -0.626 0.000 0.866 832 T HN 0.608 nan 8.240 nan 0.000 0.444 833 A N 1.075 123.830 122.820 -0.109 0.000 1.908 833 A HA -0.044 4.277 4.320 0.002 0.000 0.218 833 A C 2.277 179.973 177.584 0.187 0.000 1.181 833 A CA 1.265 53.432 52.037 0.218 0.000 0.627 833 A CB -0.780 18.489 19.000 0.448 0.000 0.818 833 A HN 0.530 nan 8.150 nan 0.000 0.445 834 I N -0.812 119.775 120.570 0.028 0.000 2.142 834 I HA -0.261 3.910 4.170 0.002 0.000 0.240 834 I C 2.572 178.697 176.117 0.013 0.000 1.078 834 I CA 1.803 63.121 61.300 0.031 0.000 1.343 834 I CB -0.440 37.427 38.000 -0.221 0.000 1.046 834 I HN 0.509 nan 8.210 nan 0.000 0.405 835 E N 1.523 121.679 120.200 -0.074 0.000 2.130 835 E HA -0.268 4.083 4.350 0.002 0.000 0.196 835 E C 1.823 178.395 176.600 -0.047 0.000 0.998 835 E CA 1.495 57.850 56.400 -0.076 0.000 0.806 835 E CB 0.085 29.705 29.700 -0.135 0.000 0.738 835 E HN 0.428 nan 8.360 nan 0.000 0.459 836 K N 0.082 120.446 120.400 -0.059 0.000 2.444 836 K HA 0.047 4.368 4.320 0.002 0.000 0.193 836 K C -0.170 176.477 176.600 0.077 0.000 1.024 836 K CA 0.160 56.444 56.287 -0.005 0.000 1.077 836 K CB 0.278 32.756 32.500 -0.036 0.000 0.833 836 K HN 0.023 nan 8.250 nan 0.000 0.517 837 K N -0.287 120.155 120.400 0.070 0.000 3.257 837 K HA -0.241 4.080 4.320 0.002 0.000 0.270 837 K C 0.525 177.071 176.600 -0.091 0.000 0.984 837 K CA 0.239 56.536 56.287 0.017 0.000 0.739 837 K CB -1.524 31.057 32.500 0.135 0.000 1.351 837 K HN 0.334 nan 8.250 nan 0.000 0.463 838 A N -0.111 122.697 122.820 -0.020 0.000 2.030 838 A HA 0.458 4.779 4.320 0.002 0.000 0.215 838 A C 0.881 178.410 177.584 -0.093 0.000 1.164 838 A CA 1.335 53.445 52.037 0.121 0.000 0.697 838 A CB 0.285 19.443 19.000 0.263 0.000 0.827 838 A HN 0.708 nan 8.150 nan 0.000 0.457 839 A N -0.666 121.787 122.820 -0.612 0.000 2.515 839 A HA 0.571 4.893 4.320 0.002 0.000 0.299 839 A C -1.377 175.302 177.584 -1.508 0.000 1.179 839 A CA 0.219 51.736 52.037 -0.866 0.000 0.656 839 A CB 0.446 19.191 19.000 -0.426 0.000 1.306 839 A HN 0.283 nan 8.150 nan 0.000 0.459 840 D N -1.469 118.235 120.400 -1.160 0.000 2.692 840 D HA 0.549 5.191 4.640 0.002 0.000 0.290 840 D C -0.354 175.507 176.300 -0.732 0.000 1.455 840 D CA 0.676 53.956 54.000 -1.201 0.000 0.796 840 D CB 0.469 41.191 40.800 -0.131 0.000 1.131 840 D HN 1.352 nan 8.370 nan 0.000 0.467 841 A N 0.134 122.486 122.820 -0.780 0.000 2.555 841 A HA 0.576 4.898 4.320 0.002 0.000 0.297 841 A C -2.082 175.484 177.584 -0.029 0.000 1.060 841 A CA -0.922 51.015 52.037 -0.166 0.000 0.710 841 A CB 1.281 20.264 19.000 -0.027 0.000 1.282 841 A HN 0.211 nan 8.150 nan 0.000 0.399 842 L N 2.153 123.479 121.223 0.171 0.000 2.307 842 L HA 0.796 5.137 4.340 0.002 0.000 0.284 842 L C -1.003 175.893 176.870 0.043 0.000 1.023 842 L CA -0.676 54.263 54.840 0.166 0.000 0.810 842 L CB 1.417 43.581 42.059 0.174 0.000 1.231 842 L HN 0.717 nan 8.230 nan 0.000 0.423 843 L N 5.775 127.016 121.223 0.030 0.000 2.260 843 L HA 0.429 4.771 4.340 0.002 0.000 0.289 843 L C -0.837 176.041 176.870 0.014 0.000 1.057 843 L CA 0.159 55.004 54.840 0.008 0.000 0.811 843 L CB 0.908 42.971 42.059 0.006 0.000 1.184 843 L HN 0.718 nan 8.230 nan 0.000 0.429 844 L N 6.243 127.474 121.223 0.013 0.000 2.255 844 L HA 0.442 4.784 4.340 0.002 0.000 0.289 844 L C -0.713 176.178 176.870 0.036 0.000 1.046 844 L CA -0.364 54.485 54.840 0.015 0.000 0.816 844 L CB 0.166 42.229 42.059 0.007 0.000 1.197 844 L HN 0.638 nan 8.230 nan 0.000 0.427 845 K N 4.398 124.813 120.400 0.026 0.000 2.507 845 K HA 0.184 4.505 4.320 0.002 0.000 0.253 845 K C 0.947 177.555 176.600 0.014 0.000 0.969 845 K CA -0.460 55.844 56.287 0.029 0.000 0.908 845 K CB 1.973 34.482 32.500 0.015 0.000 1.127 845 K HN 0.584 nan 8.250 nan 0.000 0.437 846 V N 0.147 120.074 119.914 0.021 0.000 2.568 846 V HA -0.282 3.840 4.120 0.002 0.000 0.253 846 V C 1.563 177.638 176.094 -0.032 0.000 1.072 846 V CA 1.959 64.254 62.300 -0.007 0.000 1.084 846 V CB -0.581 31.225 31.823 -0.029 0.000 0.676 846 V HN 0.871 nan 8.190 nan 0.000 0.469 847 N N 0.059 118.741 118.700 -0.031 0.000 2.398 847 N HA -0.074 4.668 4.740 0.002 0.000 0.188 847 N C 1.637 177.127 175.510 -0.033 0.000 1.122 847 N CA 0.855 53.880 53.050 -0.042 0.000 0.866 847 N CB -0.047 38.411 38.487 -0.048 0.000 0.970 847 N HN 0.697 nan 8.380 nan 0.000 0.462 848 Q N -0.299 119.488 119.800 -0.022 0.000 2.269 848 Q HA 0.083 4.424 4.340 0.002 0.000 0.201 848 Q C 1.321 177.312 176.000 -0.015 0.000 0.946 848 Q CA 0.668 56.461 55.803 -0.017 0.000 0.877 848 Q CB 0.285 29.017 28.738 -0.010 0.000 0.963 848 Q HN 0.325 nan 8.270 nan 0.000 0.472 849 I N -1.754 118.805 120.570 -0.019 0.000 3.039 849 I HA 0.176 4.348 4.170 0.002 0.000 0.270 849 I C 1.212 177.315 176.117 -0.025 0.000 1.150 849 I CA 1.626 62.914 61.300 -0.020 0.000 1.448 849 I CB 0.772 38.760 38.000 -0.021 0.000 1.197 849 I HN 0.208 nan 8.210 nan 0.000 0.450 850 G N -0.098 108.682 108.800 -0.032 0.000 2.380 850 G HA2 -0.149 3.812 3.960 0.002 0.000 0.197 850 G HA3 -0.149 3.812 3.960 0.002 0.000 0.197 850 G C 0.522 175.397 174.900 -0.041 0.000 1.001 850 G CA 0.255 45.332 45.100 -0.038 0.000 0.668 850 G HN 0.735 nan 8.290 nan 0.000 0.483 851 T N -2.005 112.529 114.554 -0.033 0.000 2.864 851 T HA 0.653 5.004 4.350 0.002 0.000 0.299 851 T C 0.893 175.578 174.700 -0.025 0.000 1.166 851 T CA 0.080 62.163 62.100 -0.028 0.000 1.007 851 T CB 2.007 70.874 68.868 -0.002 0.000 1.219 851 T HN 0.964 nan 8.240 nan 0.000 0.506 852 L N 1.591 122.801 121.223 -0.022 0.000 2.056 852 L HA 0.117 4.458 4.340 0.002 0.000 0.207 852 L C 2.531 179.418 176.870 0.028 0.000 1.078 852 L CA 1.961 56.807 54.840 0.009 0.000 0.749 852 L CB -1.233 40.845 42.059 0.032 0.000 0.901 852 L HN 0.835 nan 8.230 nan 0.000 0.433 853 S N -0.195 115.520 115.700 0.024 0.000 2.359 853 S HA -0.222 4.250 4.470 0.002 0.000 0.224 853 S C 1.781 176.385 174.600 0.006 0.000 1.035 853 S CA 1.739 59.951 58.200 0.020 0.000 1.018 853 S CB -0.363 62.852 63.200 0.024 0.000 0.876 853 S HN 0.569 nan 8.310 nan 0.000 0.448 854 E N 0.822 121.021 120.200 -0.001 0.000 2.153 854 E HA -0.070 4.281 4.350 0.002 0.000 0.194 854 E C 2.233 178.822 176.600 -0.018 0.000 0.988 854 E CA 1.117 57.508 56.400 -0.014 0.000 0.811 854 E CB -0.110 29.580 29.700 -0.017 0.000 0.746 854 E HN 0.332 nan 8.360 nan 0.000 0.466 855 S N 0.764 116.460 115.700 -0.006 0.000 2.368 855 S HA -0.086 4.386 4.470 0.002 0.000 0.224 855 S C 2.022 176.621 174.600 -0.002 0.000 1.029 855 S CA 0.684 58.883 58.200 -0.001 0.000 0.988 855 S CB -0.095 63.119 63.200 0.023 0.000 0.838 855 S HN 0.206 nan 8.310 nan 0.000 0.462 856 I N 1.320 121.898 120.570 0.015 0.000 2.226 856 I HA -0.185 3.987 4.170 0.002 0.000 0.245 856 I C 2.495 178.609 176.117 -0.006 0.000 1.100 856 I CA 1.116 62.428 61.300 0.019 0.000 1.374 856 I CB -0.244 37.773 38.000 0.029 0.000 1.057 856 I HN 0.181 nan 8.210 nan 0.000 0.413 857 K N 1.770 122.159 120.400 -0.019 0.000 2.057 857 K HA -0.110 4.211 4.320 0.002 0.000 0.207 857 K C 2.052 178.608 176.600 -0.073 0.000 1.049 857 K CA 1.749 58.013 56.287 -0.037 0.000 0.931 857 K CB -0.448 32.029 32.500 -0.037 0.000 0.714 857 K HN 0.253 nan 8.250 nan 0.000 0.440 858 A N 0.652 123.424 122.820 -0.080 0.000 1.883 858 A HA -0.099 4.222 4.320 0.002 0.000 0.217 858 A C 2.414 179.893 177.584 -0.176 0.000 1.186 858 A CA 2.301 54.266 52.037 -0.120 0.000 0.624 858 A CB -1.230 17.715 19.000 -0.091 0.000 0.822 858 A HN 0.440 nan 8.150 nan 0.000 0.444 859 A N -0.752 121.970 122.820 -0.164 0.000 1.877 859 A HA -0.235 4.086 4.320 0.002 0.000 0.216 859 A C 2.137 179.528 177.584 -0.322 0.000 1.186 859 A CA 1.766 53.620 52.037 -0.305 0.000 0.620 859 A CB -0.652 18.245 19.000 -0.172 0.000 0.822 859 A HN 0.671 nan 8.150 nan 0.000 0.443 860 Q N -0.486 119.264 119.800 -0.083 0.000 2.084 860 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 860 Q C 1.520 177.497 176.000 -0.038 0.000 0.978 860 Q CA 1.478 57.301 55.803 0.032 0.000 0.844 860 Q CB -0.267 28.492 28.738 0.035 0.000 0.898 860 Q HN 0.591 nan 8.270 nan 0.000 0.426 861 D N -0.012 120.313 120.400 -0.125 0.000 2.178 861 D HA -0.087 4.555 4.640 0.002 0.000 0.201 861 D C 1.960 178.096 176.300 -0.273 0.000 0.980 861 D CA 0.942 54.835 54.000 -0.179 0.000 0.842 861 D CB -0.101 40.571 40.800 -0.213 0.000 0.948 861 D HN 0.056 nan 8.370 nan 0.000 0.472 862 S N 0.263 115.759 115.700 -0.340 0.000 2.348 862 S HA -0.110 4.361 4.470 0.002 0.000 0.221 862 S C 1.750 176.265 174.600 -0.142 0.000 1.033 862 S CA 0.631 58.589 58.200 -0.405 0.000 1.010 862 S CB -0.332 62.652 63.200 -0.359 0.000 0.891 862 S HN 0.163 nan 8.310 nan 0.000 0.442 863 F N 1.934 121.879 119.950 -0.007 0.000 2.216 863 F HA 0.013 4.541 4.527 0.002 0.000 0.300 863 F C 2.520 178.330 175.800 0.017 0.000 1.085 863 F CA 0.259 58.285 58.000 0.042 0.000 1.326 863 F CB -1.133 37.883 39.000 0.026 0.000 1.027 863 F HN 0.185 nan 8.300 nan 0.000 0.497 864 A N -0.367 122.535 122.820 0.136 0.000 2.067 864 A HA 0.122 4.443 4.320 0.002 0.000 0.219 864 A C 2.222 179.821 177.584 0.025 0.000 1.158 864 A CA 1.365 53.433 52.037 0.053 0.000 0.661 864 A CB -0.963 18.034 19.000 -0.005 0.000 0.801 864 A HN 0.244 nan 8.150 nan 0.000 0.452 865 A N -1.908 120.902 122.820 -0.018 0.000 2.275 865 A HA 0.443 4.765 4.320 0.002 0.000 0.212 865 A C 1.650 179.366 177.584 0.220 0.000 1.201 865 A CA 1.034 53.064 52.037 -0.012 0.000 0.843 865 A CB -0.759 18.051 19.000 -0.316 0.000 0.873 865 A HN 1.788 nan 8.150 nan 0.000 0.492 866 G N -2.344 106.622 108.800 0.276 0.000 2.143 866 G HA2 -0.255 3.706 3.960 0.002 0.000 0.249 866 G HA3 -0.255 3.706 3.960 0.002 0.000 0.249 866 G C -0.159 175.103 174.900 0.604 0.000 0.981 866 G CA 0.191 45.531 45.100 0.400 0.000 0.665 866 G HN 0.353 nan 8.290 nan 0.000 0.528 867 W N 0.416 121.816 121.300 0.167 0.000 2.215 867 W HA 0.641 5.302 4.660 0.002 0.000 0.342 867 W C 1.024 177.484 176.519 -0.098 0.000 1.237 867 W CA 0.191 57.557 57.345 0.034 0.000 1.283 867 W CB 0.642 30.078 29.460 -0.039 0.000 1.131 867 W HN 0.421 nan 8.180 nan 0.000 0.606 868 G N -0.025 108.715 108.800 -0.099 0.000 2.522 868 G HA2 0.584 4.545 3.960 0.002 0.000 0.304 868 G HA3 0.584 4.545 3.960 0.002 0.000 0.304 868 G C -1.693 173.194 174.900 -0.021 0.000 1.210 868 G CA -0.652 44.310 45.100 -0.231 0.000 0.960 868 G HN 0.278 nan 8.290 nan 0.000 0.497 869 V N 0.883 120.807 119.914 0.017 0.000 2.567 869 V HA 0.362 4.483 4.120 0.002 0.000 0.298 869 V C -0.368 175.745 176.094 0.032 0.000 1.047 869 V CA -0.440 61.830 62.300 -0.051 0.000 0.880 869 V CB 1.643 33.295 31.823 -0.286 0.000 1.009 869 V HN 0.802 nan 8.190 nan 0.000 0.429 870 M N 5.738 125.338 119.600 0.000 0.000 2.047 870 M HA 0.532 5.013 4.480 0.002 0.000 0.342 870 M C -0.852 175.453 176.300 0.010 0.000 1.058 870 M CA -0.449 54.845 55.300 -0.010 0.000 0.991 870 M CB 1.251 33.782 32.600 -0.115 0.000 1.474 870 M HN 0.476 nan 8.290 nan 0.000 0.419 871 V N 3.768 123.707 119.914 0.042 0.000 2.740 871 V HA 0.209 4.331 4.120 0.002 0.000 0.303 871 V C 0.253 176.381 176.094 0.057 0.000 1.054 871 V CA 0.204 62.537 62.300 0.056 0.000 1.106 871 V CB 1.253 33.119 31.823 0.071 0.000 0.957 871 V HN 0.913 nan 8.190 nan 0.000 0.486 872 S N 2.651 118.401 115.700 0.082 0.000 2.569 872 S HA 0.586 5.057 4.470 0.002 0.000 0.280 872 S C -0.552 174.172 174.600 0.206 0.000 1.111 872 S CA -0.818 57.462 58.200 0.134 0.000 0.887 872 S CB 1.304 64.583 63.200 0.132 0.000 1.095 872 S HN 0.977 nan 8.310 nan 0.000 0.476 873 H N 1.365 120.455 119.070 0.035 0.000 2.523 873 H HA 0.770 5.327 4.556 0.002 0.000 0.317 873 H C -0.155 175.181 175.328 0.014 0.000 1.511 873 H CA -1.215 54.852 56.048 0.032 0.000 1.499 873 H CB 0.478 30.260 29.762 0.033 0.000 1.742 873 H HN 0.297 nan 8.280 nan 0.000 0.750 874 R N -0.293 120.118 120.500 -0.148 0.000 2.873 874 R HA 0.134 4.476 4.340 0.002 0.000 0.264 874 R C 1.091 177.131 176.300 -0.433 0.000 1.026 874 R CA -0.350 55.598 56.100 -0.253 0.000 1.002 874 R CB 1.411 31.638 30.300 -0.121 0.000 1.174 874 R HN 0.925 nan 8.270 nan 0.000 0.488 875 S N -0.870 114.631 115.700 -0.331 0.000 2.447 875 S HA -0.029 4.442 4.470 0.002 0.000 0.233 875 S C 1.008 175.509 174.600 -0.164 0.000 1.006 875 S CA 0.693 58.731 58.200 -0.270 0.000 0.957 875 S CB -0.033 63.051 63.200 -0.193 0.000 0.773 875 S HN 0.662 nan 8.310 nan 0.000 0.507 876 G N 1.523 110.240 108.800 -0.139 0.000 2.547 876 G HA2 0.542 4.503 3.960 0.002 0.000 0.327 876 G HA3 0.542 4.503 3.960 0.002 0.000 0.327 876 G C -0.439 174.429 174.900 -0.053 0.000 1.118 876 G CA -0.460 44.592 45.100 -0.080 0.000 1.022 876 G HN 0.123 nan 8.290 nan 0.000 0.464 877 E N 0.416 120.607 120.200 -0.015 0.000 2.390 877 E HA 0.706 5.057 4.350 0.002 0.000 0.249 877 E C 0.427 177.046 176.600 0.032 0.000 0.981 877 E CA -0.393 56.020 56.400 0.023 0.000 0.860 877 E CB 2.139 31.884 29.700 0.076 0.000 1.278 877 E HN 0.574 nan 8.360 nan 0.000 0.416 878 T N -3.023 111.558 114.554 0.045 0.000 2.654 878 T HA 0.203 4.554 4.350 0.002 0.000 0.289 878 T C 0.651 175.385 174.700 0.056 0.000 1.062 878 T CA -0.652 61.475 62.100 0.045 0.000 1.041 878 T CB 0.801 69.688 68.868 0.032 0.000 1.417 878 T HN 0.394 nan 8.240 nan 0.000 0.510 879 E N 0.419 120.652 120.200 0.054 0.000 2.516 879 E HA -0.047 4.304 4.350 0.002 0.000 0.199 879 E C 0.179 176.818 176.600 0.065 0.000 1.069 879 E CA 0.058 56.491 56.400 0.056 0.000 0.876 879 E CB -0.310 29.421 29.700 0.051 0.000 0.843 879 E HN 0.720 nan 8.360 nan 0.000 0.530 880 D N 2.046 122.489 120.400 0.071 0.000 2.414 880 D HA -0.031 4.610 4.640 0.002 0.000 0.242 880 D C 0.280 176.646 176.300 0.109 0.000 1.129 880 D CA 0.828 54.884 54.000 0.094 0.000 0.885 880 D CB 1.078 41.932 40.800 0.090 0.000 1.198 880 D HN 0.124 nan 8.370 nan 0.000 0.437 881 T N 0.942 115.571 114.554 0.125 0.000 3.200 881 T HA 0.044 4.395 4.350 0.002 0.000 0.284 881 T C 1.489 176.261 174.700 0.119 0.000 1.009 881 T CA -0.597 61.565 62.100 0.104 0.000 0.907 881 T CB -0.534 68.371 68.868 0.062 0.000 1.120 881 T HN 0.367 nan 8.240 nan 0.000 0.534 882 F N 3.339 123.316 119.950 0.045 0.000 2.087 882 F HA -0.118 4.410 4.527 0.002 0.000 0.299 882 F C 1.889 177.717 175.800 0.046 0.000 1.100 882 F CA 2.100 60.129 58.000 0.048 0.000 1.226 882 F CB -0.242 38.785 39.000 0.044 0.000 0.983 882 F HN 0.382 nan 8.300 nan 0.000 0.479 883 I N -1.397 119.303 120.570 0.218 0.000 2.700 883 I HA -0.114 4.057 4.170 0.002 0.000 0.261 883 I C 2.225 178.339 176.117 -0.005 0.000 1.219 883 I CA 1.234 62.608 61.300 0.123 0.000 1.463 883 I CB -1.233 36.858 38.000 0.151 0.000 1.092 883 I HN 0.141 nan 8.210 nan 0.000 0.452 884 A N 1.916 124.714 122.820 -0.035 0.000 1.873 884 A HA -0.201 4.121 4.320 0.002 0.000 0.215 884 A C 1.810 179.319 177.584 -0.124 0.000 1.186 884 A CA 2.181 54.170 52.037 -0.080 0.000 0.616 884 A CB -0.864 18.091 19.000 -0.075 0.000 0.823 884 A HN 0.481 nan 8.150 nan 0.000 0.442 885 D N -0.731 119.574 120.400 -0.158 0.000 2.178 885 D HA -0.089 4.552 4.640 0.002 0.000 0.202 885 D C 1.769 177.968 176.300 -0.168 0.000 0.974 885 D CA 0.937 54.851 54.000 -0.144 0.000 0.841 885 D CB -0.111 40.575 40.800 -0.190 0.000 0.953 885 D HN 0.320 nan 8.370 nan 0.000 0.478 886 L N 0.257 121.320 121.223 -0.267 0.000 2.017 886 L HA -0.089 4.252 4.340 0.002 0.000 0.208 886 L C 2.145 179.012 176.870 -0.006 0.000 1.073 886 L CA 1.302 56.061 54.840 -0.135 0.000 0.745 886 L CB -0.629 41.417 42.059 -0.023 0.000 0.894 886 L HN 0.008 nan 8.230 nan 0.000 0.432 887 V N -1.303 118.610 119.914 -0.002 0.000 2.490 887 V HA -0.220 3.901 4.120 0.002 0.000 0.250 887 V C 2.364 178.476 176.094 0.031 0.000 1.061 887 V CA 1.829 64.150 62.300 0.035 0.000 1.064 887 V CB 0.047 31.887 31.823 0.028 0.000 0.670 887 V HN 0.338 nan 8.190 nan 0.000 0.461 888 V N 0.544 120.446 119.914 -0.020 0.000 2.379 888 V HA -0.059 4.062 4.120 0.002 0.000 0.245 888 V C 2.705 178.863 176.094 0.107 0.000 1.044 888 V CA 1.936 64.223 62.300 -0.021 0.000 1.036 888 V CB -1.257 30.442 31.823 -0.207 0.000 0.664 888 V HN 0.618 nan 8.190 nan 0.000 0.453 889 G N -0.261 108.609 108.800 0.117 0.000 2.442 889 G HA2 -0.210 3.752 3.960 0.002 0.000 0.219 889 G HA3 -0.210 3.752 3.960 0.002 0.000 0.219 889 G C 1.494 176.471 174.900 0.128 0.000 1.141 889 G CA 0.779 45.979 45.100 0.166 0.000 0.763 889 G HN 0.490 nan 8.290 nan 0.000 0.554 890 L N -1.175 120.120 121.223 0.119 0.000 2.492 890 L HA 0.247 4.588 4.340 0.002 0.000 0.223 890 L C 1.739 178.691 176.870 0.137 0.000 1.132 890 L CA 0.122 55.059 54.840 0.162 0.000 0.850 890 L CB 0.045 42.231 42.059 0.211 0.000 0.966 890 L HN 0.233 nan 8.230 nan 0.000 0.454 891 R N 0.232 120.788 120.500 0.094 0.000 3.641 891 R HA -0.235 4.106 4.340 0.002 0.000 0.286 891 R C 1.528 177.847 176.300 0.031 0.000 1.153 891 R CA 0.735 56.856 56.100 0.035 0.000 0.775 891 R CB -1.548 28.722 30.300 -0.050 0.000 1.215 891 R HN 0.515 nan 8.270 nan 0.000 0.474 892 T N -4.114 110.530 114.554 0.151 0.000 2.904 892 T HA 0.068 4.419 4.350 0.002 0.000 0.267 892 T C 1.570 176.360 174.700 0.150 0.000 1.059 892 T CA 1.540 63.785 62.100 0.241 0.000 1.137 892 T CB 0.162 69.214 68.868 0.307 0.000 0.879 892 T HN 0.948 nan 8.240 nan 0.000 0.467 893 G N 1.234 110.103 108.800 0.114 0.000 2.176 893 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 893 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 893 G C -0.124 174.889 174.900 0.188 0.000 0.979 893 G CA 0.331 45.494 45.100 0.105 0.000 0.641 893 G HN 1.130 nan 8.290 nan 0.000 0.530 894 Q N -1.133 118.790 119.800 0.204 0.000 2.352 894 Q HA 0.793 5.135 4.340 0.002 0.000 0.270 894 Q C -1.109 174.995 176.000 0.174 0.000 1.006 894 Q CA -1.102 54.858 55.803 0.262 0.000 0.880 894 Q CB 2.254 31.179 28.738 0.312 0.000 1.392 894 Q HN 0.838 nan 8.270 nan 0.000 0.401 895 I N 1.262 121.959 120.570 0.213 0.000 2.913 895 I HA 0.587 4.758 4.170 0.002 0.000 0.302 895 I C -2.097 174.102 176.117 0.137 0.000 1.246 895 I CA -0.825 60.550 61.300 0.125 0.000 1.010 895 I CB 2.572 40.630 38.000 0.097 0.000 1.259 895 I HN 0.841 nan 8.210 nan 0.000 0.434 896 K N 3.414 123.832 120.400 0.031 0.000 2.463 896 K HA 0.479 4.801 4.320 0.002 0.000 0.255 896 K C -1.055 175.351 176.600 -0.324 0.000 0.942 896 K CA -0.569 55.698 56.287 -0.035 0.000 0.814 896 K CB 1.997 34.505 32.500 0.014 0.000 1.122 896 K HN 0.503 nan 8.250 nan 0.000 0.425 897 T N 1.822 116.094 114.554 -0.469 0.000 3.541 897 T HA 0.395 4.746 4.350 0.002 0.000 0.309 897 T C 0.085 174.414 174.700 -0.619 0.000 0.973 897 T CA 0.425 62.061 62.100 -0.774 0.000 0.993 897 T CB -0.260 68.474 68.868 -0.223 0.000 1.206 897 T HN 1.173 nan 8.240 nan 0.000 0.489 898 G N 1.020 109.539 108.800 -0.468 0.000 2.525 898 G HA2 0.368 4.329 3.960 0.002 0.000 0.685 898 G HA3 0.368 4.329 3.960 0.002 0.000 0.685 898 G C -0.179 174.679 174.900 -0.069 0.000 1.290 898 G CA -0.404 44.670 45.100 -0.044 0.000 0.915 898 G HN 0.779 nan 8.290 nan 0.000 0.548 899 A N 0.282 123.057 122.820 -0.075 0.000 2.272 899 A HA 0.823 5.144 4.320 0.002 0.000 0.275 899 A C -1.206 176.184 177.584 -0.323 0.000 1.096 899 A CA -0.453 51.452 52.037 -0.220 0.000 0.822 899 A CB 0.489 19.332 19.000 -0.262 0.000 1.088 899 A HN 0.862 nan 8.150 nan 0.000 0.495 900 P HA 0.329 nan 4.420 nan 0.000 0.226 900 P C -0.609 176.428 177.300 -0.439 0.000 1.758 900 P CA 0.694 63.549 63.100 -0.409 0.000 0.896 900 P CB -0.303 31.163 31.700 -0.388 0.000 1.784 901 A N 0.894 123.507 122.820 -0.344 0.000 2.549 901 A HA 0.730 5.052 4.320 0.002 0.000 0.297 901 A C -0.647 176.905 177.584 -0.053 0.000 1.061 901 A CA -0.760 51.178 52.037 -0.165 0.000 0.690 901 A CB 1.339 20.254 19.000 -0.143 0.000 1.287 901 A HN 0.155 nan 8.150 nan 0.000 0.402 902 R N 0.921 121.425 120.500 0.006 0.000 1.272 902 R HA -0.106 4.236 4.340 0.002 0.000 0.419 902 R C 0.455 176.769 176.300 0.024 0.000 1.318 902 R CA 0.526 56.643 56.100 0.027 0.000 1.012 902 R CB -1.388 28.933 30.300 0.036 0.000 3.123 902 R HN 0.838 nan 8.270 nan 0.000 0.502 903 S N 1.672 117.392 115.700 0.032 0.000 2.500 903 S HA -0.155 4.316 4.470 0.002 0.000 0.239 903 S C 1.674 176.299 174.600 0.042 0.000 0.989 903 S CA 1.382 59.602 58.200 0.034 0.000 0.951 903 S CB -0.083 63.138 63.200 0.036 0.000 0.759 903 S HN 0.694 nan 8.310 nan 0.000 0.523 904 E N 1.173 121.403 120.200 0.049 0.000 2.347 904 E HA -0.093 4.258 4.350 0.002 0.000 0.196 904 E C 1.442 178.085 176.600 0.072 0.000 1.008 904 E CA 0.517 56.955 56.400 0.063 0.000 0.852 904 E CB -0.007 29.733 29.700 0.067 0.000 0.783 904 E HN 0.352 nan 8.360 nan 0.000 0.505 905 R N 0.338 120.872 120.500 0.055 0.000 2.087 905 R HA 0.189 4.530 4.340 0.002 0.000 0.213 905 R C 2.480 178.790 176.300 0.017 0.000 1.137 905 R CA 0.109 56.231 56.100 0.036 0.000 1.022 905 R CB -0.769 29.536 30.300 0.010 0.000 0.920 905 R HN 0.161 nan 8.270 nan 0.000 0.451 906 L N 1.477 122.707 121.223 0.011 0.000 2.127 906 L HA -0.033 4.309 4.340 0.002 0.000 0.211 906 L C 2.451 179.343 176.870 0.036 0.000 1.089 906 L CA 1.790 56.640 54.840 0.017 0.000 0.757 906 L CB -1.569 40.497 42.059 0.013 0.000 0.899 906 L HN 0.133 nan 8.230 nan 0.000 0.434 907 A N 0.098 122.941 122.820 0.039 0.000 1.917 907 A HA -0.266 4.055 4.320 0.002 0.000 0.219 907 A C 2.373 179.982 177.584 0.042 0.000 1.182 907 A CA 1.999 54.062 52.037 0.043 0.000 0.633 907 A CB -0.347 18.682 19.000 0.049 0.000 0.819 907 A HN 0.271 nan 8.150 nan 0.000 0.448 908 K N -0.127 120.298 120.400 0.043 0.000 2.025 908 K HA 0.086 4.407 4.320 0.002 0.000 0.207 908 K C 1.787 178.409 176.600 0.036 0.000 1.049 908 K CA 1.156 57.463 56.287 0.033 0.000 0.933 908 K CB -0.510 32.009 32.500 0.031 0.000 0.714 908 K HN 0.499 nan 8.250 nan 0.000 0.438 909 L N 0.968 122.239 121.223 0.080 0.000 2.083 909 L HA -0.198 4.143 4.340 0.002 0.000 0.209 909 L C 1.747 178.727 176.870 0.183 0.000 1.083 909 L CA 1.012 55.968 54.840 0.193 0.000 0.752 909 L CB -0.527 41.627 42.059 0.159 0.000 0.899 909 L HN 0.231 nan 8.230 nan 0.000 0.433 910 N N -0.135 118.624 118.700 0.098 0.000 2.188 910 N HA -0.211 4.530 4.740 0.002 0.000 0.184 910 N C 1.886 177.421 175.510 0.041 0.000 1.018 910 N CA 1.037 54.133 53.050 0.077 0.000 0.858 910 N CB -0.231 38.287 38.487 0.051 0.000 0.989 910 N HN 0.288 nan 8.380 nan 0.000 0.426 911 Q N 0.962 120.769 119.800 0.012 0.000 2.124 911 Q HA 0.047 4.388 4.340 0.002 0.000 0.202 911 Q C 1.924 177.864 176.000 -0.099 0.000 0.977 911 Q CA 1.114 56.903 55.803 -0.024 0.000 0.850 911 Q CB -0.333 28.394 28.738 -0.018 0.000 0.901 911 Q HN 0.376 nan 8.270 nan 0.000 0.429 912 L N -0.454 120.664 121.223 -0.175 0.000 2.141 912 L HA -0.139 4.202 4.340 0.002 0.000 0.209 912 L C 2.261 178.920 176.870 -0.351 0.000 1.094 912 L CA 0.727 55.300 54.840 -0.445 0.000 0.763 912 L CB -0.382 41.113 42.059 -0.939 0.000 0.908 912 L HN 0.285 nan 8.230 nan 0.000 0.437 913 L N -0.640 120.553 121.223 -0.051 0.000 2.046 913 L HA -0.205 4.136 4.340 0.002 0.000 0.208 913 L C 2.857 179.725 176.870 -0.004 0.000 1.077 913 L CA 1.311 56.204 54.840 0.088 0.000 0.747 913 L CB -0.422 41.725 42.059 0.146 0.000 0.896 913 L HN 0.223 nan 8.230 nan 0.000 0.432 914 R N -0.072 120.412 120.500 -0.026 0.000 2.075 914 R HA -0.107 4.234 4.340 0.002 0.000 0.232 914 R C 2.276 178.538 176.300 -0.064 0.000 1.126 914 R CA 1.260 57.346 56.100 -0.024 0.000 0.963 914 R CB -0.390 29.907 30.300 -0.005 0.000 0.858 914 R HN 0.321 nan 8.270 nan 0.000 0.435 915 I N 0.906 121.391 120.570 -0.140 0.000 2.163 915 I HA -0.293 3.878 4.170 0.002 0.000 0.243 915 I C 2.680 178.634 176.117 -0.272 0.000 1.085 915 I CA 1.457 62.592 61.300 -0.274 0.000 1.347 915 I CB -0.354 37.360 38.000 -0.476 0.000 1.044 915 I HN 0.294 nan 8.210 nan 0.000 0.408 916 E N 1.127 121.198 120.200 -0.215 0.000 2.085 916 E HA -0.314 4.037 4.350 0.002 0.000 0.194 916 E C 2.137 178.698 176.600 -0.066 0.000 0.994 916 E CA 1.661 57.984 56.400 -0.127 0.000 0.801 916 E CB -0.087 29.588 29.700 -0.043 0.000 0.743 916 E HN 0.470 nan 8.360 nan 0.000 0.453 917 E N 0.489 120.664 120.200 -0.042 0.000 2.051 917 E HA -0.283 4.068 4.350 0.002 0.000 0.192 917 E C 2.090 178.682 176.600 -0.014 0.000 0.991 917 E CA 1.475 57.866 56.400 -0.014 0.000 0.799 917 E CB -0.115 29.583 29.700 -0.002 0.000 0.748 917 E HN 0.361 nan 8.360 nan 0.000 0.449 918 E N 0.255 120.441 120.200 -0.023 0.000 2.077 918 E HA -0.185 4.167 4.350 0.002 0.000 0.193 918 E C 2.286 178.887 176.600 0.002 0.000 0.989 918 E CA 1.029 57.431 56.400 0.003 0.000 0.800 918 E CB -0.050 29.670 29.700 0.035 0.000 0.746 918 E HN 0.339 nan 8.360 nan 0.000 0.452 919 L N -0.044 121.149 121.223 -0.050 0.000 2.156 919 L HA 0.043 4.384 4.340 0.002 0.000 0.208 919 L C 1.793 178.673 176.870 0.017 0.000 1.095 919 L CA 0.465 55.285 54.840 -0.033 0.000 0.770 919 L CB -0.893 41.083 42.059 -0.139 0.000 0.914 919 L HN 0.444 nan 8.230 nan 0.000 0.439 920 G N 0.732 109.536 108.800 0.007 0.000 2.634 920 G HA2 -0.394 3.567 3.960 0.002 0.000 0.309 920 G HA3 -0.394 3.567 3.960 0.002 0.000 0.309 920 G C 0.498 175.422 174.900 0.040 0.000 1.265 920 G CA 0.492 45.606 45.100 0.024 0.000 0.998 920 G HN 0.320 nan 8.290 nan 0.000 0.551 921 D N 1.167 121.594 120.400 0.044 0.000 2.378 921 D HA -0.052 4.589 4.640 0.002 0.000 0.222 921 D C 1.783 178.123 176.300 0.066 0.000 0.980 921 D CA 0.797 54.827 54.000 0.050 0.000 0.907 921 D CB -0.258 40.567 40.800 0.042 0.000 0.899 921 D HN 0.484 nan 8.370 nan 0.000 0.527 922 N N -0.169 118.581 118.700 0.084 0.000 2.383 922 N HA 0.109 4.851 4.740 0.002 0.000 0.192 922 N C -0.347 175.266 175.510 0.173 0.000 1.141 922 N CA -0.198 52.929 53.050 0.128 0.000 0.851 922 N CB 0.441 39.031 38.487 0.171 0.000 0.976 922 N HN -0.036 nan 8.380 nan 0.000 0.465 923 A N 0.387 123.281 122.820 0.123 0.000 2.539 923 A HA 0.568 4.889 4.320 0.002 0.000 0.296 923 A C -0.732 176.917 177.584 0.108 0.000 1.073 923 A CA -0.618 51.498 52.037 0.131 0.000 0.700 923 A CB 1.574 20.620 19.000 0.078 0.000 1.296 923 A HN 0.016 nan 8.150 nan 0.000 0.405 924 V N -1.183 118.802 119.914 0.117 0.000 2.914 924 V HA 0.863 4.984 4.120 0.002 0.000 0.314 924 V C -0.639 175.571 176.094 0.193 0.000 1.084 924 V CA -0.906 61.474 62.300 0.133 0.000 0.963 924 V CB 1.585 33.463 31.823 0.091 0.000 1.025 924 V HN 1.086 nan 8.190 nan 0.000 0.432 925 F N 3.235 123.225 119.950 0.067 0.000 2.411 925 F HA 0.748 5.276 4.527 0.002 0.000 0.350 925 F C 1.251 177.109 175.800 0.096 0.000 1.114 925 F CA -0.159 57.895 58.000 0.090 0.000 1.135 925 F CB 1.561 40.616 39.000 0.092 0.000 1.120 925 F HN 0.880 nan 8.300 nan 0.000 0.495 926 A N 5.127 127.624 122.820 -0.538 0.000 1.908 926 A HA 0.166 4.488 4.320 0.002 0.000 0.218 926 A C 1.988 179.296 177.584 -0.461 0.000 1.181 926 A CA 1.614 53.410 52.037 -0.402 0.000 0.627 926 A CB -1.608 17.250 19.000 -0.238 0.000 0.818 926 A HN 1.711 nan 8.150 nan 0.000 0.445 927 G N -0.864 107.314 108.800 -1.037 0.000 2.634 927 G HA2 -0.411 3.550 3.960 0.002 0.000 0.309 927 G HA3 -0.411 3.550 3.960 0.002 0.000 0.309 927 G C 0.487 175.390 174.900 0.006 0.000 1.265 927 G CA 0.893 45.785 45.100 -0.347 0.000 0.998 927 G HN 0.483 nan 8.290 nan 0.000 0.551 928 E N 1.578 121.838 120.200 0.099 0.000 2.472 928 E HA 0.033 4.384 4.350 0.002 0.000 0.200 928 E C 1.784 178.445 176.600 0.102 0.000 1.046 928 E CA 0.870 57.382 56.400 0.186 0.000 0.871 928 E CB -0.064 29.710 29.700 0.122 0.000 0.806 928 E HN 0.425 nan 8.360 nan 0.000 0.533 929 N N 0.392 119.108 118.700 0.028 0.000 2.295 929 N HA 0.011 4.752 4.740 0.002 0.000 0.221 929 N C 0.776 176.241 175.510 -0.076 0.000 1.129 929 N CA -0.041 52.978 53.050 -0.051 0.000 0.836 929 N CB 0.000 38.473 38.487 -0.023 0.000 1.040 929 N HN 0.298 nan 8.380 nan 0.000 0.494 930 F N 1.027 120.994 119.950 0.027 0.000 2.120 930 F HA -0.237 4.291 4.527 0.002 0.000 0.300 930 F C 2.364 178.224 175.800 0.100 0.000 1.095 930 F CA 1.341 59.380 58.000 0.065 0.000 1.249 930 F CB -0.900 38.197 39.000 0.162 0.000 0.995 930 F HN 0.089 nan 8.300 nan 0.000 0.480 931 H N -0.516 118.019 119.070 -0.891 0.000 2.390 931 H HA -0.133 4.425 4.556 0.002 0.000 0.298 931 H C 0.566 175.648 175.328 -0.410 0.000 1.106 931 H CA 2.238 57.933 56.048 -0.588 0.000 1.297 931 H CB -0.382 28.935 29.762 -0.742 0.000 1.375 931 H HN 0.397 nan 8.280 nan 0.000 0.509 932 H N -0.881 118.081 119.070 -0.179 0.000 2.471 932 H HA 0.243 4.801 4.556 0.002 0.000 0.234 932 H C 1.412 176.674 175.328 -0.110 0.000 1.388 932 H CA 0.431 56.388 56.048 -0.151 0.000 1.198 932 H CB 0.413 30.103 29.762 -0.119 0.000 1.714 932 H HN 0.530 nan 8.280 nan 0.000 0.536 933 G N 0.822 109.626 108.800 0.008 0.000 2.448 933 G HA2 -0.249 3.713 3.960 0.002 0.000 0.219 933 G HA3 -0.249 3.713 3.960 0.002 0.000 0.219 933 G C 1.480 176.332 174.900 -0.080 0.000 1.127 933 G CA 0.798 45.889 45.100 -0.014 0.000 0.766 933 G HN 0.498 nan 8.290 nan 0.000 0.552 934 D N 0.572 120.863 120.400 -0.182 0.000 2.263 934 D HA -0.093 4.548 4.640 0.002 0.000 0.208 934 D C 1.664 177.810 176.300 -0.256 0.000 0.971 934 D CA 0.708 54.478 54.000 -0.382 0.000 0.867 934 D CB -0.153 40.024 40.800 -1.038 0.000 0.929 934 D HN 0.146 nan 8.370 nan 0.000 0.492 935 K N -0.255 120.053 120.400 -0.154 0.000 2.404 935 K HA 0.135 4.456 4.320 0.002 0.000 0.194 935 K C 0.798 177.346 176.600 -0.087 0.000 1.023 935 K CA -0.494 55.718 56.287 -0.126 0.000 1.094 935 K CB 0.119 32.539 32.500 -0.134 0.000 0.841 935 K HN 0.158 nan 8.250 nan 0.000 0.523 936 L N 0.000 121.180 121.223 -0.071 0.000 2.949 936 L HA 0.000 4.341 4.340 0.002 0.000 0.249 936 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 936 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 936 L HN 0.000 nan 8.230 nan 0.000 0.502