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 2nqo_1_D DATA FIRST_RESID 380 DATA SEQUENCE TTHYSVADRW GNAVSVTYTI NASYGSAASI DGAGFLLNNE MDDFSIKPGN DATA SEQUENCE PNLYGLVGGD ANAIEANKRP LSSMSPTIVL KNNKVFLVVG SPGGSRIITT DATA SEQUENCE VLQVISNVID YNMNISEAVS APRFHMQWLP DELRIEKFGM PADVKDNLTK DATA SEQUENCE MGYQIVTKPV MGDVNAIQVL PKTKGSVFYG STDPRK 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 380 T HA 0.000 nan 4.350 nan 0.000 0.228 380 T C 0.000 174.707 174.700 0.011 0.000 1.109 380 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 380 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 381 T N 0.628 115.236 114.554 0.091 0.000 2.942 381 T HA 0.619 4.969 4.350 0.001 0.000 0.327 381 T C -2.173 172.673 174.700 0.244 0.000 1.360 381 T CA -0.536 61.659 62.100 0.158 0.000 1.055 381 T CB 1.447 70.419 68.868 0.172 0.000 1.261 381 T HN 0.791 nan 8.240 nan 0.000 0.485 382 H N 2.097 121.235 119.070 0.113 0.000 2.637 382 H HA 0.712 5.268 4.556 0.001 0.000 0.363 382 H C -1.461 173.940 175.328 0.122 0.000 1.131 382 H CA -0.510 55.564 56.048 0.043 0.000 1.183 382 H CB 1.093 30.844 29.762 -0.017 0.000 1.637 382 H HN 0.668 nan 8.280 nan 0.000 0.531 383 Y N 0.618 120.495 120.300 -0.706 0.000 2.492 383 Y HA 0.728 5.278 4.550 0.001 0.000 0.346 383 Y C -1.420 174.186 175.900 -0.491 0.000 0.997 383 Y CA -1.048 56.812 58.100 -0.399 0.000 1.025 383 Y CB 1.427 39.750 38.460 -0.229 0.000 1.263 383 Y HN 0.505 nan 8.280 nan 0.000 0.454 384 S N 2.130 117.826 115.700 -0.007 0.000 2.513 384 S HA 0.832 5.303 4.470 0.001 0.000 0.299 384 S C -1.181 173.468 174.600 0.082 0.000 1.087 384 S CA -0.781 57.437 58.200 0.031 0.000 1.012 384 S CB 1.896 65.174 63.200 0.130 0.000 1.044 384 S HN 0.596 nan 8.310 nan 0.000 0.485 385 V N 1.257 121.213 119.914 0.070 0.000 2.760 385 V HA 0.911 5.031 4.120 0.001 0.000 0.309 385 V C -0.636 175.504 176.094 0.076 0.000 1.077 385 V CA -0.714 61.625 62.300 0.065 0.000 0.910 385 V CB 1.707 33.569 31.823 0.065 0.000 1.008 385 V HN 1.035 nan 8.190 nan 0.000 0.424 386 A N 2.978 125.839 122.820 0.069 0.000 2.408 386 A HA 0.851 5.171 4.320 0.001 0.000 0.295 386 A C -1.058 176.527 177.584 0.002 0.000 1.040 386 A CA -0.588 51.534 52.037 0.142 0.000 0.707 386 A CB 1.452 20.649 19.000 0.329 0.000 1.235 386 A HN 0.951 nan 8.150 nan 0.000 0.418 387 D N 0.599 121.046 120.400 0.078 0.000 2.494 387 D HA 0.373 5.013 4.640 0.001 0.000 0.259 387 D C 1.073 177.379 176.300 0.010 0.000 1.109 387 D CA -0.707 53.285 54.000 -0.015 0.000 1.040 387 D CB 0.593 41.523 40.800 0.217 0.000 1.175 387 D HN 0.497 nan 8.370 nan 0.000 0.584 388 R N -0.760 119.616 120.500 -0.206 0.000 2.280 388 R HA 0.012 4.352 4.340 0.001 0.000 0.207 388 R C 0.681 176.846 176.300 -0.224 0.000 1.043 388 R CA 0.394 56.346 56.100 -0.248 0.000 1.006 388 R CB -0.271 29.704 30.300 -0.541 0.000 0.885 388 R HN 0.478 nan 8.270 nan 0.000 0.467 389 W N 0.575 121.913 121.300 0.063 0.000 2.863 389 W HA 0.256 4.917 4.660 0.001 0.000 0.258 389 W C 0.827 177.385 176.519 0.065 0.000 1.298 389 W CA 1.002 58.378 57.345 0.051 0.000 1.451 389 W CB 0.512 29.987 29.460 0.026 0.000 1.107 389 W HN 0.537 nan 8.180 nan 0.000 0.641 390 G N 0.249 109.215 108.800 0.276 0.000 2.192 390 G HA2 -0.232 3.728 3.960 0.001 0.000 0.193 390 G HA3 -0.232 3.728 3.960 0.001 0.000 0.193 390 G C 0.110 175.120 174.900 0.182 0.000 0.999 390 G CA -0.547 44.674 45.100 0.201 0.000 0.659 390 G HN 0.081 nan 8.290 nan 0.000 0.503 391 N N 0.931 119.756 118.700 0.209 0.000 2.513 391 N HA 0.637 5.377 4.740 0.001 0.000 0.274 391 N C 0.066 175.661 175.510 0.141 0.000 1.189 391 N CA 0.879 54.018 53.050 0.148 0.000 0.975 391 N CB 1.664 40.231 38.487 0.133 0.000 1.157 391 N HN 0.953 nan 8.380 nan 0.000 0.465 392 A N 0.852 123.732 122.820 0.100 0.000 2.459 392 A HA 0.563 4.883 4.320 0.001 0.000 0.296 392 A C -1.124 176.493 177.584 0.054 0.000 1.039 392 A CA -0.606 51.486 52.037 0.092 0.000 0.698 392 A CB 1.149 20.206 19.000 0.094 0.000 1.261 392 A HN 0.323 nan 8.150 nan 0.000 0.405 393 V N 1.378 121.316 119.914 0.040 0.000 2.483 393 V HA 0.653 4.773 4.120 0.001 0.000 0.297 393 V C 0.078 176.148 176.094 -0.039 0.000 1.027 393 V CA -0.465 61.834 62.300 -0.002 0.000 0.855 393 V CB 1.796 33.617 31.823 -0.003 0.000 0.995 393 V HN 0.881 nan 8.190 nan 0.000 0.424 394 S N 3.974 119.640 115.700 -0.057 0.000 2.566 394 S HA 0.734 5.204 4.470 0.001 0.000 0.324 394 S C -0.774 173.707 174.600 -0.198 0.000 1.081 394 S CA -0.377 57.790 58.200 -0.054 0.000 1.105 394 S CB 1.043 64.302 63.200 0.097 0.000 0.981 394 S HN 0.498 nan 8.310 nan 0.000 0.464 395 V N 4.906 124.451 119.914 -0.616 0.000 2.487 395 V HA 0.572 4.692 4.120 0.001 0.000 0.298 395 V C -0.219 175.457 176.094 -0.697 0.000 1.028 395 V CA -0.610 61.250 62.300 -0.734 0.000 0.860 395 V CB 2.056 33.134 31.823 -1.241 0.000 0.991 395 V HN 0.848 nan 8.190 nan 0.000 0.427 396 T N 5.527 119.966 114.554 -0.191 0.000 2.840 396 T HA 0.708 5.059 4.350 0.001 0.000 0.287 396 T C -1.102 173.665 174.700 0.112 0.000 0.991 396 T CA -0.397 61.737 62.100 0.057 0.000 0.964 396 T CB 1.060 70.031 68.868 0.173 0.000 0.954 396 T HN 0.699 nan 8.240 nan 0.000 0.438 397 Y N 0.252 120.526 120.300 -0.045 0.000 2.644 397 Y HA 0.910 5.460 4.550 0.001 0.000 0.338 397 Y C -0.618 175.283 175.900 0.003 0.000 1.119 397 Y CA -1.607 56.483 58.100 -0.018 0.000 1.060 397 Y CB 1.424 39.882 38.460 -0.004 0.000 1.294 397 Y HN 0.660 nan 8.280 nan 0.000 0.472 398 T N 0.446 114.925 114.554 -0.124 0.000 2.686 398 T HA 0.495 4.845 4.350 0.001 0.000 0.308 398 T C -1.002 173.604 174.700 -0.156 0.000 1.667 398 T CA -0.123 61.867 62.100 -0.184 0.000 0.987 398 T CB 0.554 69.388 68.868 -0.057 0.000 1.652 398 T HN 1.075 nan 8.240 nan 0.000 0.496 399 I N 1.039 121.541 120.570 -0.114 0.000 3.947 399 I HA 0.508 4.679 4.170 0.001 0.000 0.327 399 I C 0.797 176.910 176.117 -0.005 0.000 1.519 399 I CA -0.499 60.772 61.300 -0.049 0.000 1.122 399 I CB -0.011 37.969 38.000 -0.034 0.000 1.146 399 I HN 0.666 nan 8.210 nan 0.000 0.442 400 N N 2.656 121.356 118.700 0.000 0.000 3.054 400 N HA -0.245 4.495 4.740 0.001 0.000 0.218 400 N C 0.491 176.051 175.510 0.085 0.000 0.540 400 N CA 1.953 55.039 53.050 0.061 0.000 1.906 400 N CB -1.288 37.247 38.487 0.079 0.000 1.609 400 N HN 0.605 nan 8.380 nan 0.000 0.357 401 A N 0.228 123.097 122.820 0.082 0.000 2.346 401 A HA 0.465 4.786 4.320 0.001 0.000 0.255 401 A C 0.432 178.028 177.584 0.020 0.000 1.113 401 A CA 0.946 53.026 52.037 0.072 0.000 0.798 401 A CB -0.060 18.967 19.000 0.046 0.000 1.073 401 A HN 0.896 nan 8.150 nan 0.000 0.502 402 S N -0.337 115.371 115.700 0.013 0.000 2.509 402 S HA 0.263 4.734 4.470 0.001 0.000 0.287 402 S C -0.351 174.251 174.600 0.003 0.000 1.248 402 S CA 0.525 58.674 58.200 -0.086 0.000 1.089 402 S CB -1.011 62.192 63.200 0.005 0.000 0.900 402 S HN 0.946 nan 8.310 nan 0.000 0.496 403 Y N 1.928 122.235 120.300 0.011 0.000 4.729 403 Y HA -0.283 4.268 4.550 0.001 0.000 0.239 403 Y C 1.434 177.341 175.900 0.010 0.000 1.043 403 Y CA 1.347 59.452 58.100 0.009 0.000 2.045 403 Y CB -2.212 36.252 38.460 0.007 0.000 1.599 403 Y HN 1.273 nan 8.280 nan 0.000 0.655 404 G N 0.404 109.249 108.800 0.075 0.000 2.651 404 G HA2 -0.434 3.526 3.960 0.001 0.000 0.315 404 G HA3 -0.434 3.526 3.960 0.001 0.000 0.315 404 G C 1.208 176.151 174.900 0.073 0.000 1.258 404 G CA 1.905 47.043 45.100 0.064 0.000 1.002 404 G HN 1.385 nan 8.290 nan 0.000 0.551 405 S N 0.520 116.258 115.700 0.063 0.000 2.561 405 S HA 0.387 4.857 4.470 0.001 0.000 0.225 405 S C 2.061 176.687 174.600 0.044 0.000 0.977 405 S CA 1.699 59.927 58.200 0.047 0.000 0.926 405 S CB -0.076 63.147 63.200 0.037 0.000 0.769 405 S HN 2.676 nan 8.310 nan 0.000 0.533 406 A N -0.334 122.526 122.820 0.067 0.000 3.396 406 A HA -0.022 4.298 4.320 0.001 0.000 0.267 406 A C 0.685 178.276 177.584 0.011 0.000 1.139 406 A CA 0.870 52.938 52.037 0.051 0.000 1.115 406 A CB -2.376 16.642 19.000 0.030 0.000 1.133 406 A HN 1.840 nan 8.150 nan 0.000 0.920 407 A N 0.138 122.960 122.820 0.005 0.000 2.292 407 A HA 0.755 5.076 4.320 0.001 0.000 0.319 407 A C 0.355 177.905 177.584 -0.057 0.000 1.206 407 A CA 0.537 52.559 52.037 -0.027 0.000 0.835 407 A CB 0.784 19.769 19.000 -0.024 0.000 1.164 407 A HN 1.130 nan 8.150 nan 0.000 0.505 408 S N 1.360 117.002 115.700 -0.096 0.000 2.638 408 S HA 0.561 5.031 4.470 0.001 0.000 0.298 408 S C -0.181 174.258 174.600 -0.267 0.000 1.111 408 S CA -0.594 57.495 58.200 -0.185 0.000 1.027 408 S CB 1.021 64.139 63.200 -0.137 0.000 1.064 408 S HN 0.548 nan 8.310 nan 0.000 0.525 409 I N 2.772 123.040 120.570 -0.503 0.000 2.308 409 I HA 0.129 4.299 4.170 0.001 0.000 0.293 409 I C 0.390 176.343 176.117 -0.274 0.000 1.078 409 I CA -0.427 60.607 61.300 -0.444 0.000 1.292 409 I CB -0.133 37.426 38.000 -0.734 0.000 1.423 409 I HN 0.630 nan 8.210 nan 0.000 0.493 410 D N 5.207 125.514 120.400 -0.155 0.000 2.487 410 D HA 0.249 4.889 4.640 0.001 0.000 0.243 410 D C 1.250 177.510 176.300 -0.067 0.000 1.154 410 D CA 1.620 55.565 54.000 -0.093 0.000 0.876 410 D CB 0.657 41.419 40.800 -0.063 0.000 1.161 410 D HN 0.872 nan 8.370 nan 0.000 0.478 411 G N 2.518 111.292 108.800 -0.044 0.000 2.217 411 G HA2 -0.239 3.722 3.960 0.001 0.000 0.246 411 G HA3 -0.239 3.722 3.960 0.001 0.000 0.246 411 G C 0.836 175.743 174.900 0.012 0.000 0.990 411 G CA 0.478 45.571 45.100 -0.012 0.000 0.627 411 G HN 0.915 nan 8.290 nan 0.000 0.522 412 A N -0.244 122.573 122.820 -0.005 0.000 2.324 412 A HA 0.625 4.945 4.320 0.001 0.000 0.220 412 A C 2.492 180.164 177.584 0.148 0.000 1.209 412 A CA 1.771 53.867 52.037 0.099 0.000 0.918 412 A CB -0.145 18.958 19.000 0.172 0.000 0.959 412 A HN 2.327 nan 8.150 nan 0.000 0.507 413 G N -0.602 108.214 108.800 0.026 0.000 2.166 413 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 413 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 413 G C 0.049 175.030 174.900 0.134 0.000 0.986 413 G CA 0.780 45.917 45.100 0.061 0.000 0.683 413 G HN 1.475 nan 8.290 nan 0.000 0.527 414 F N -1.294 118.668 119.950 0.019 0.000 2.546 414 F HA 0.835 5.363 4.527 0.001 0.000 0.320 414 F C -0.094 175.721 175.800 0.025 0.000 1.076 414 F CA -2.238 55.775 58.000 0.023 0.000 0.928 414 F CB 1.179 40.191 39.000 0.019 0.000 1.189 414 F HN -0.021 nan 8.300 nan 0.000 0.465 415 L N 3.682 125.024 121.223 0.199 0.000 2.349 415 L HA 0.354 4.694 4.340 0.001 0.000 0.275 415 L C -0.194 176.789 176.870 0.188 0.000 1.115 415 L CA -0.549 54.358 54.840 0.112 0.000 0.820 415 L CB 1.126 43.270 42.059 0.142 0.000 1.135 415 L HN 0.639 nan 8.230 nan 0.000 0.445 416 L N 2.876 124.148 121.223 0.081 0.000 2.350 416 L HA 0.205 4.545 4.340 0.001 0.000 0.275 416 L C 0.317 177.244 176.870 0.096 0.000 1.099 416 L CA -0.547 54.364 54.840 0.117 0.000 0.808 416 L CB 1.077 43.165 42.059 0.048 0.000 1.149 416 L HN 0.701 nan 8.230 nan 0.000 0.442 417 N N 0.991 119.748 118.700 0.095 0.000 2.399 417 N HA 0.031 4.772 4.740 0.001 0.000 0.250 417 N C -0.229 175.315 175.510 0.057 0.000 1.272 417 N CA -0.546 52.540 53.050 0.060 0.000 0.928 417 N CB 0.293 38.808 38.487 0.047 0.000 1.158 417 N HN 0.596 nan 8.380 nan 0.000 0.463 418 N N -0.685 118.045 118.700 0.049 0.000 2.598 418 N HA 0.095 4.835 4.740 0.001 0.000 0.309 418 N C -0.290 175.250 175.510 0.050 0.000 1.645 418 N CA -0.305 52.774 53.050 0.050 0.000 0.936 418 N CB 0.735 39.246 38.487 0.041 0.000 1.323 418 N HN 0.658 nan 8.380 nan 0.000 0.497 419 E N 0.385 120.612 120.200 0.046 0.000 2.338 419 E HA 0.073 4.424 4.350 0.001 0.000 0.197 419 E C 1.434 178.048 176.600 0.024 0.000 1.007 419 E CA 0.754 57.167 56.400 0.022 0.000 0.849 419 E CB -0.008 29.692 29.700 -0.001 0.000 0.774 419 E HN 0.295 nan 8.360 nan 0.000 0.506 420 M N -0.025 119.636 119.600 0.102 0.000 2.358 420 M HA -0.132 4.348 4.480 0.001 0.000 0.264 420 M C 1.391 177.825 176.300 0.224 0.000 1.064 420 M CA 1.175 56.617 55.300 0.237 0.000 1.093 420 M CB -0.724 32.010 32.600 0.224 0.000 1.401 420 M HN 0.064 nan 8.290 nan 0.000 0.440 421 D N 0.528 120.996 120.400 0.112 0.000 2.348 421 D HA -0.131 4.509 4.640 0.001 0.000 0.216 421 D C 1.036 177.385 176.300 0.082 0.000 0.970 421 D CA 0.756 54.808 54.000 0.086 0.000 0.889 421 D CB 0.115 40.930 40.800 0.026 0.000 0.912 421 D HN 0.151 nan 8.370 nan 0.000 0.524 422 D N -0.893 119.530 120.400 0.038 0.000 2.363 422 D HA 0.002 4.643 4.640 0.001 0.000 0.220 422 D C -0.027 176.254 176.300 -0.032 0.000 0.994 422 D CA 0.218 54.219 54.000 0.001 0.000 0.890 422 D CB 0.028 40.784 40.800 -0.072 0.000 0.906 422 D HN 0.184 nan 8.370 nan 0.000 0.530 423 F N 0.217 120.199 119.950 0.054 0.000 2.368 423 F HA 0.219 4.746 4.527 0.001 0.000 0.315 423 F C 1.124 176.950 175.800 0.044 0.000 1.145 423 F CA -1.027 57.000 58.000 0.045 0.000 1.095 423 F CB 0.923 39.944 39.000 0.035 0.000 1.286 423 F HN -0.421 nan 8.300 nan 0.000 0.530 424 S N 2.428 118.308 115.700 0.299 0.000 2.411 424 S HA 0.307 4.777 4.470 0.001 0.000 0.294 424 S C 0.884 175.558 174.600 0.124 0.000 1.115 424 S CA -0.691 57.608 58.200 0.166 0.000 1.071 424 S CB -0.327 62.953 63.200 0.133 0.000 0.967 424 S HN 0.553 nan 8.310 nan 0.000 0.488 425 I N 2.018 122.646 120.570 0.096 0.000 3.578 425 I HA 0.467 4.637 4.170 0.001 0.000 0.295 425 I C 0.384 176.517 176.117 0.027 0.000 1.280 425 I CA -0.011 61.319 61.300 0.051 0.000 1.347 425 I CB -0.131 37.900 38.000 0.052 0.000 1.051 425 I HN 0.453 nan 8.210 nan 0.000 0.460 426 K N 1.805 122.227 120.400 0.038 0.000 2.580 426 K HA 0.411 4.731 4.320 0.001 0.000 0.258 426 K C -2.962 173.661 176.600 0.039 0.000 0.936 426 K CA -1.386 54.918 56.287 0.028 0.000 0.852 426 K CB 1.839 34.351 32.500 0.021 0.000 1.329 426 K HN -0.265 nan 8.250 nan 0.000 0.430 427 P HA 0.007 nan 4.420 nan 0.000 0.260 427 P C 0.487 177.816 177.300 0.047 0.000 1.172 427 P CA 1.644 64.772 63.100 0.046 0.000 0.760 427 P CB 0.592 32.315 31.700 0.038 0.000 0.773 428 G N 2.401 111.238 108.800 0.063 0.000 2.205 428 G HA2 -0.288 3.673 3.960 0.001 0.000 0.261 428 G HA3 -0.288 3.673 3.960 0.001 0.000 0.261 428 G C 0.427 175.352 174.900 0.042 0.000 0.980 428 G CA -0.155 44.978 45.100 0.056 0.000 0.632 428 G HN 0.720 nan 8.290 nan 0.000 0.533 429 N N 1.905 120.630 118.700 0.042 0.000 2.442 429 N HA 0.298 5.039 4.740 0.001 0.000 0.265 429 N C -2.361 173.172 175.510 0.039 0.000 1.138 429 N CA -0.888 52.181 53.050 0.032 0.000 0.956 429 N CB 1.284 39.789 38.487 0.029 0.000 1.067 429 N HN 0.206 nan 8.380 nan 0.000 0.474 430 P HA 0.082 nan 4.420 nan 0.000 0.282 430 P C -0.500 176.809 177.300 0.015 0.000 1.262 430 P CA -0.434 62.684 63.100 0.030 0.000 0.773 430 P CB 0.718 32.425 31.700 0.013 0.000 0.879 431 N N 3.900 122.615 118.700 0.024 0.000 2.381 431 N HA 0.050 4.790 4.740 0.001 0.000 0.289 431 N C 1.307 176.748 175.510 -0.115 0.000 1.288 431 N CA -0.411 52.626 53.050 -0.022 0.000 0.960 431 N CB -0.462 38.034 38.487 0.015 0.000 1.116 431 N HN 0.238 nan 8.380 nan 0.000 0.557 432 L N -1.616 119.443 121.223 -0.273 0.000 2.189 432 L HA -0.172 4.168 4.340 0.001 0.000 0.214 432 L C 0.712 177.230 176.870 -0.586 0.000 1.097 432 L CA 1.429 55.975 54.840 -0.490 0.000 0.764 432 L CB -0.531 41.091 42.059 -0.728 0.000 0.900 432 L HN 0.494 nan 8.230 nan 0.000 0.436 433 Y N -0.862 119.456 120.300 0.031 0.000 2.607 433 Y HA 0.356 4.907 4.550 0.001 0.000 0.266 433 Y C 1.641 177.576 175.900 0.060 0.000 1.178 433 Y CA -0.158 57.964 58.100 0.037 0.000 1.226 433 Y CB -0.015 38.464 38.460 0.032 0.000 1.144 433 Y HN 0.147 nan 8.280 nan 0.000 0.528 434 G N 0.631 109.490 108.800 0.098 0.000 2.153 434 G HA2 -0.300 3.660 3.960 0.001 0.000 0.252 434 G HA3 -0.300 3.660 3.960 0.001 0.000 0.252 434 G C -0.006 174.970 174.900 0.126 0.000 0.994 434 G CA 0.102 45.258 45.100 0.093 0.000 0.698 434 G HN 0.317 nan 8.290 nan 0.000 0.521 435 L N 0.030 121.348 121.223 0.158 0.000 2.375 435 L HA 0.706 5.046 4.340 0.001 0.000 0.271 435 L C 1.002 177.960 176.870 0.148 0.000 1.107 435 L CA -0.830 54.116 54.840 0.177 0.000 0.806 435 L CB 1.456 43.630 42.059 0.191 0.000 1.146 435 L HN 0.275 nan 8.230 nan 0.000 0.447 436 V N -0.863 119.158 119.914 0.179 0.000 3.126 436 V HA 1.084 5.204 4.120 0.001 0.000 0.314 436 V C -0.178 176.014 176.094 0.163 0.000 1.138 436 V CA -0.223 62.172 62.300 0.158 0.000 1.034 436 V CB 1.636 33.557 31.823 0.163 0.000 1.075 436 V HN 0.852 nan 8.190 nan 0.000 0.442 437 G N -0.919 107.962 108.800 0.135 0.000 2.619 437 G HA2 0.827 4.787 3.960 0.001 0.000 0.305 437 G HA3 0.827 4.787 3.960 0.001 0.000 0.305 437 G C -0.372 174.587 174.900 0.098 0.000 1.330 437 G CA 0.059 45.230 45.100 0.118 0.000 0.789 437 G HN 1.485 nan 8.290 nan 0.000 0.487 438 G N -1.323 107.527 108.800 0.083 0.000 3.420 438 G HA2 0.420 4.381 3.960 0.001 0.000 0.183 438 G HA3 0.420 4.381 3.960 0.001 0.000 0.183 438 G C 0.053 174.986 174.900 0.056 0.000 1.315 438 G CA 0.803 45.942 45.100 0.065 0.000 0.958 438 G HN 0.390 nan 8.290 nan 0.000 0.745 439 D N 0.934 121.361 120.400 0.045 0.000 2.120 439 D HA 0.028 4.668 4.640 0.001 0.000 0.202 439 D C 2.754 179.083 176.300 0.049 0.000 0.972 439 D CA 1.363 55.386 54.000 0.037 0.000 0.837 439 D CB -0.546 40.270 40.800 0.027 0.000 0.989 439 D HN 0.303 nan 8.370 nan 0.000 0.469 440 A N 1.170 124.021 122.820 0.052 0.000 1.903 440 A HA -0.243 4.077 4.320 0.001 0.000 0.219 440 A C 1.851 179.492 177.584 0.094 0.000 1.191 440 A CA 2.007 54.080 52.037 0.060 0.000 0.638 440 A CB -0.593 18.436 19.000 0.047 0.000 0.823 440 A HN 0.189 nan 8.150 nan 0.000 0.451 441 N N -0.777 117.993 118.700 0.117 0.000 2.321 441 N HA 0.417 5.158 4.740 0.001 0.000 0.242 441 N C -0.105 175.559 175.510 0.256 0.000 1.141 441 N CA 0.523 53.691 53.050 0.196 0.000 0.864 441 N CB -0.139 38.446 38.487 0.163 0.000 1.100 441 N HN 0.474 nan 8.380 nan 0.000 0.510 442 A N 0.151 123.050 122.820 0.131 0.000 2.332 442 A HA 0.418 4.739 4.320 0.001 0.000 0.258 442 A C 0.327 177.819 177.584 -0.154 0.000 1.087 442 A CA -0.489 51.563 52.037 0.026 0.000 0.802 442 A CB 0.209 19.206 19.000 -0.005 0.000 1.042 442 A HN 0.366 nan 8.150 nan 0.000 0.489 443 I N 0.772 121.097 120.570 -0.408 0.000 2.634 443 I HA 0.197 4.367 4.170 0.001 0.000 0.284 443 I C 0.301 176.170 176.117 -0.413 0.000 1.124 443 I CA 0.792 61.593 61.300 -0.832 0.000 1.417 443 I CB 0.347 37.938 38.000 -0.682 0.000 1.396 443 I HN 0.657 nan 8.210 nan 0.000 0.571 444 E N 4.089 124.064 120.200 -0.374 0.000 2.335 444 E HA 0.464 4.815 4.350 0.001 0.000 0.280 444 E C -1.094 175.450 176.600 -0.094 0.000 0.918 444 E CA -0.973 55.338 56.400 -0.149 0.000 0.765 444 E CB 1.981 31.645 29.700 -0.060 0.000 1.218 444 E HN 0.692 nan 8.360 nan 0.000 0.425 445 A N 2.867 125.655 122.820 -0.053 0.000 2.565 445 A HA 0.036 4.356 4.320 0.001 0.000 0.237 445 A C 0.764 178.363 177.584 0.024 0.000 1.053 445 A CA 0.433 52.462 52.037 -0.013 0.000 0.755 445 A CB -0.169 18.827 19.000 -0.007 0.000 0.980 445 A HN 0.874 nan 8.150 nan 0.000 0.506 446 N N -0.978 117.753 118.700 0.053 0.000 2.955 446 N HA -0.175 4.565 4.740 0.001 0.000 0.230 446 N C 0.200 175.771 175.510 0.103 0.000 0.891 446 N CA 1.945 55.037 53.050 0.070 0.000 1.002 446 N CB -1.179 37.336 38.487 0.046 0.000 1.063 446 N HN 0.921 nan 8.380 nan 0.000 0.601 447 K N 1.518 122.003 120.400 0.140 0.000 2.202 447 K HA 0.241 4.562 4.320 0.001 0.000 0.264 447 K C -0.067 176.716 176.600 0.304 0.000 1.010 447 K CA -0.134 56.276 56.287 0.205 0.000 0.940 447 K CB 0.597 33.228 32.500 0.218 0.000 0.983 447 K HN 0.063 nan 8.250 nan 0.000 0.475 448 R N 3.797 124.406 120.500 0.182 0.000 2.265 448 R HA 0.273 4.614 4.340 0.001 0.000 0.319 448 R C -2.151 174.052 176.300 -0.161 0.000 1.006 448 R CA -1.909 54.215 56.100 0.039 0.000 0.880 448 R CB 1.026 31.329 30.300 0.005 0.000 1.077 448 R HN 0.550 nan 8.270 nan 0.000 0.454 449 P HA -0.056 nan 4.420 nan 0.000 0.268 449 P C -0.456 176.594 177.300 -0.416 0.000 1.205 449 P CA -0.444 61.970 63.100 -1.144 0.000 0.771 449 P CB 0.703 31.541 31.700 -1.437 0.000 0.858 450 L N 2.421 123.491 121.223 -0.256 0.000 2.490 450 L HA 0.164 4.504 4.340 0.001 0.000 0.274 450 L C 0.521 177.337 176.870 -0.090 0.000 1.201 450 L CA 0.966 55.745 54.840 -0.101 0.000 0.869 450 L CB 0.157 42.202 42.059 -0.024 0.000 1.123 450 L HN 0.446 nan 8.230 nan 0.000 0.484 451 S N 2.066 117.728 115.700 -0.063 0.000 2.689 451 S HA 0.590 5.061 4.470 0.001 0.000 0.306 451 S C 0.507 175.082 174.600 -0.043 0.000 1.104 451 S CA -0.270 57.898 58.200 -0.053 0.000 0.973 451 S CB 1.795 64.963 63.200 -0.054 0.000 1.121 451 S HN 0.718 nan 8.310 nan 0.000 0.523 452 S N 1.352 117.015 115.700 -0.062 0.000 2.559 452 S HA 0.312 4.783 4.470 0.001 0.000 0.226 452 S C 0.281 174.836 174.600 -0.075 0.000 1.000 452 S CA -0.329 57.831 58.200 -0.065 0.000 0.948 452 S CB -0.101 63.044 63.200 -0.092 0.000 0.870 452 S HN 0.679 nan 8.310 nan 0.000 0.497 453 M N 2.218 121.777 119.600 -0.069 0.000 2.284 453 M HA 0.039 4.520 4.480 0.001 0.000 0.351 453 M C -0.224 176.044 176.300 -0.053 0.000 1.443 453 M CA 0.657 55.922 55.300 -0.058 0.000 1.031 453 M CB 0.191 32.774 32.600 -0.029 0.000 1.893 453 M HN -0.044 nan 8.290 nan 0.000 0.456 454 S N 4.359 120.016 115.700 -0.073 0.000 2.272 454 S HA 0.273 4.744 4.470 0.001 0.000 0.207 454 S C -2.354 172.186 174.600 -0.101 0.000 1.336 454 S CA -1.074 57.079 58.200 -0.078 0.000 1.259 454 S CB -0.027 63.121 63.200 -0.087 0.000 1.130 454 S HN 0.500 nan 8.310 nan 0.000 0.444 455 P HA 0.198 nan 4.420 nan 0.000 0.267 455 P C -0.468 176.816 177.300 -0.027 0.000 1.209 455 P CA 0.323 63.416 63.100 -0.011 0.000 0.763 455 P CB 0.748 32.500 31.700 0.088 0.000 0.816 456 T N 3.760 118.287 114.554 -0.045 0.000 2.903 456 T HA 0.632 4.983 4.350 0.001 0.000 0.299 456 T C -0.115 174.584 174.700 -0.002 0.000 1.093 456 T CA -0.422 61.661 62.100 -0.028 0.000 1.002 456 T CB 1.229 70.066 68.868 -0.051 0.000 1.127 456 T HN 0.250 nan 8.240 nan 0.000 0.488 457 I N 1.805 122.381 120.570 0.011 0.000 2.499 457 I HA 0.470 4.641 4.170 0.001 0.000 0.288 457 I C -0.880 175.262 176.117 0.042 0.000 1.048 457 I CA -1.042 60.275 61.300 0.029 0.000 1.062 457 I CB 2.121 40.143 38.000 0.036 0.000 1.238 457 I HN 0.265 nan 8.210 nan 0.000 0.426 458 V N 7.035 126.987 119.914 0.065 0.000 2.435 458 V HA 0.521 4.641 4.120 0.001 0.000 0.290 458 V C -0.023 176.175 176.094 0.174 0.000 1.030 458 V CA -0.480 61.893 62.300 0.121 0.000 0.881 458 V CB 1.809 33.740 31.823 0.180 0.000 0.983 458 V HN 0.465 nan 8.190 nan 0.000 0.445 459 L N 4.693 125.995 121.223 0.131 0.000 2.341 459 L HA 0.703 5.043 4.340 0.001 0.000 0.267 459 L C -0.318 176.575 176.870 0.037 0.000 1.009 459 L CA -0.872 54.031 54.840 0.105 0.000 0.819 459 L CB 2.203 44.295 42.059 0.054 0.000 1.323 459 L HN 0.742 nan 8.230 nan 0.000 0.425 460 K N 1.426 121.818 120.400 -0.013 0.000 2.701 460 K HA 0.437 4.757 4.320 0.001 0.000 0.212 460 K C -0.761 175.794 176.600 -0.075 0.000 1.035 460 K CA -0.627 55.585 56.287 -0.124 0.000 1.048 460 K CB 0.687 32.984 32.500 -0.337 0.000 1.234 460 K HN 0.611 nan 8.250 nan 0.000 0.540 461 N N 2.810 121.481 118.700 -0.048 0.000 3.113 461 N HA -0.138 4.603 4.740 0.001 0.000 0.246 461 N C -0.786 174.718 175.510 -0.011 0.000 1.134 461 N CA 0.489 53.520 53.050 -0.032 0.000 0.704 461 N CB -1.386 37.078 38.487 -0.038 0.000 1.084 461 N HN 0.913 nan 8.380 nan 0.000 0.558 462 N N -1.542 117.157 118.700 -0.001 0.000 2.708 462 N HA -0.224 4.516 4.740 0.001 0.000 0.251 462 N C -0.116 175.407 175.510 0.023 0.000 1.123 462 N CA 1.610 54.667 53.050 0.012 0.000 0.739 462 N CB -0.378 38.114 38.487 0.010 0.000 1.113 462 N HN 0.590 nan 8.380 nan 0.000 0.561 463 K N 0.657 121.071 120.400 0.024 0.000 2.292 463 K HA 0.449 4.769 4.320 0.001 0.000 0.257 463 K C -0.305 176.334 176.600 0.065 0.000 0.940 463 K CA -0.587 55.720 56.287 0.035 0.000 0.811 463 K CB 1.588 34.098 32.500 0.016 0.000 1.120 463 K HN -0.092 nan 8.250 nan 0.000 0.428 464 V N 6.456 126.412 119.914 0.070 0.000 2.584 464 V HA -0.030 4.090 4.120 0.001 0.000 0.303 464 V C 0.666 176.845 176.094 0.141 0.000 1.035 464 V CA 0.730 63.086 62.300 0.092 0.000 1.172 464 V CB -0.215 31.654 31.823 0.077 0.000 0.896 464 V HN 0.826 nan 8.190 nan 0.000 0.486 465 F N 5.893 125.834 119.950 -0.015 0.000 2.577 465 F HA 0.485 5.013 4.527 0.001 0.000 0.276 465 F C 0.382 176.182 175.800 -0.000 0.000 1.032 465 F CA 0.350 58.339 58.000 -0.019 0.000 1.297 465 F CB 0.520 39.510 39.000 -0.016 0.000 1.061 465 F HN 0.261 nan 8.300 nan 0.000 0.680 466 L N 1.080 122.226 121.223 -0.128 0.000 2.434 466 L HA 0.574 4.915 4.340 0.001 0.000 0.260 466 L C -1.520 175.323 176.870 -0.045 0.000 0.983 466 L CA -1.074 53.644 54.840 -0.204 0.000 0.820 466 L CB 2.596 44.496 42.059 -0.264 0.000 1.361 466 L HN -0.424 nan 8.230 nan 0.000 0.410 467 V N 2.890 122.791 119.914 -0.022 0.000 2.409 467 V HA 0.629 4.749 4.120 0.001 0.000 0.290 467 V C -0.597 175.519 176.094 0.036 0.000 1.017 467 V CA -0.590 61.731 62.300 0.036 0.000 0.841 467 V CB 2.153 34.021 31.823 0.074 0.000 1.003 467 V HN 0.478 nan 8.190 nan 0.000 0.426 468 V N 3.798 123.714 119.914 0.005 0.000 3.049 468 V HA 1.074 5.195 4.120 0.001 0.000 0.309 468 V C -0.084 175.812 176.094 -0.332 0.000 1.148 468 V CA 0.527 62.778 62.300 -0.082 0.000 0.990 468 V CB 2.360 34.123 31.823 -0.099 0.000 1.039 468 V HN 1.141 nan 8.190 nan 0.000 0.430 469 G N 2.074 110.465 108.800 -0.682 0.000 2.506 469 G HA2 0.667 4.628 3.960 0.001 0.000 0.292 469 G HA3 0.667 4.628 3.960 0.001 0.000 0.292 469 G C -1.299 173.168 174.900 -0.722 0.000 1.425 469 G CA 0.198 44.557 45.100 -1.234 0.000 0.788 469 G HN 1.491 nan 8.290 nan 0.000 0.490 470 S N -0.334 115.122 115.700 -0.406 0.000 2.578 470 S HA 0.822 5.293 4.470 0.001 0.000 0.272 470 S C -3.113 171.445 174.600 -0.071 0.000 1.145 470 S CA -0.596 57.523 58.200 -0.134 0.000 0.835 470 S CB 2.353 65.474 63.200 -0.132 0.000 1.104 470 S HN 0.591 nan 8.310 nan 0.000 0.458 471 P HA 0.673 nan 4.420 nan 0.000 0.289 471 P C 0.159 177.394 177.300 -0.108 0.000 1.300 471 P CA 0.115 63.184 63.100 -0.052 0.000 0.828 471 P CB 1.207 32.898 31.700 -0.014 0.000 1.235 472 G N -2.180 106.528 108.800 -0.154 0.000 2.161 472 G HA2 0.208 4.169 3.960 0.001 0.000 0.140 472 G HA3 0.208 4.169 3.960 0.001 0.000 0.140 472 G C 0.570 175.248 174.900 -0.369 0.000 1.040 472 G CA 0.447 45.428 45.100 -0.198 0.000 0.735 472 G HN 0.855 nan 8.290 nan 0.000 0.496 473 G N 0.620 109.069 108.800 -0.585 0.000 2.634 473 G HA2 -0.131 3.830 3.960 0.001 0.000 0.309 473 G HA3 -0.131 3.830 3.960 0.001 0.000 0.309 473 G C 1.922 176.471 174.900 -0.586 0.000 1.265 473 G CA 2.672 47.089 45.100 -1.138 0.000 0.998 473 G HN 2.012 nan 8.290 nan 0.000 0.551 474 S N 0.029 115.459 115.700 -0.450 0.000 2.419 474 S HA -0.138 4.332 4.470 0.001 0.000 0.235 474 S C 2.100 176.645 174.600 -0.092 0.000 1.019 474 S CA 2.087 60.230 58.200 -0.094 0.000 0.982 474 S CB -0.187 63.091 63.200 0.129 0.000 0.789 474 S HN 0.701 nan 8.310 nan 0.000 0.490 475 R N 0.839 121.164 120.500 -0.293 0.000 2.307 475 R HA 0.402 4.742 4.340 0.001 0.000 0.199 475 R C 1.849 178.019 176.300 -0.217 0.000 1.000 475 R CA 0.491 56.334 56.100 -0.428 0.000 1.023 475 R CB -0.757 29.206 30.300 -0.561 0.000 0.908 475 R HN 0.511 nan 8.270 nan 0.000 0.473 476 I N 0.206 120.666 120.570 -0.183 0.000 2.163 476 I HA -0.326 3.844 4.170 0.001 0.000 0.243 476 I C 1.840 177.893 176.117 -0.107 0.000 1.085 476 I CA 1.544 62.757 61.300 -0.146 0.000 1.347 476 I CB -0.269 37.644 38.000 -0.146 0.000 1.044 476 I HN 0.107 nan 8.210 nan 0.000 0.408 477 I N 0.625 121.154 120.570 -0.069 0.000 2.151 477 I HA -0.338 3.833 4.170 0.001 0.000 0.243 477 I C 2.775 178.866 176.117 -0.042 0.000 1.080 477 I CA 2.213 63.487 61.300 -0.043 0.000 1.339 477 I CB -0.857 37.138 38.000 -0.008 0.000 1.039 477 I HN 0.428 nan 8.210 nan 0.000 0.409 478 T N -2.954 111.594 114.554 -0.011 0.000 2.857 478 T HA -0.109 4.241 4.350 0.001 0.000 0.266 478 T C 1.853 176.482 174.700 -0.119 0.000 1.048 478 T CA 1.610 63.684 62.100 -0.043 0.000 1.139 478 T CB -0.732 68.182 68.868 0.076 0.000 0.874 478 T HN 0.200 nan 8.240 nan 0.000 0.455 479 T N 1.954 116.438 114.554 -0.116 0.000 2.674 479 T HA -0.064 4.287 4.350 0.001 0.000 0.265 479 T C 2.114 176.744 174.700 -0.117 0.000 1.039 479 T CA 1.503 63.526 62.100 -0.129 0.000 1.150 479 T CB -0.644 68.149 68.868 -0.125 0.000 0.864 479 T HN 0.255 nan 8.240 nan 0.000 0.427 480 V N 2.533 122.377 119.914 -0.116 0.000 2.295 480 V HA -0.169 3.951 4.120 0.001 0.000 0.246 480 V C 2.498 178.538 176.094 -0.090 0.000 1.049 480 V CA 1.910 64.141 62.300 -0.114 0.000 1.024 480 V CB -0.948 30.797 31.823 -0.129 0.000 0.648 480 V HN 0.538 nan 8.190 nan 0.000 0.447 481 L N -0.640 120.533 121.223 -0.083 0.000 2.141 481 L HA -0.143 4.197 4.340 0.001 0.000 0.209 481 L C 2.214 179.043 176.870 -0.067 0.000 1.094 481 L CA 1.725 56.525 54.840 -0.065 0.000 0.763 481 L CB -1.177 40.850 42.059 -0.055 0.000 0.908 481 L HN 0.239 nan 8.230 nan 0.000 0.437 482 Q N 0.177 119.918 119.800 -0.099 0.000 2.119 482 Q HA -0.092 4.248 4.340 0.001 0.000 0.201 482 Q C 2.366 178.349 176.000 -0.029 0.000 0.972 482 Q CA 1.682 57.436 55.803 -0.082 0.000 0.847 482 Q CB -0.233 28.404 28.738 -0.169 0.000 0.903 482 Q HN 0.535 nan 8.270 nan 0.000 0.433 483 V N 1.113 120.999 119.914 -0.047 0.000 2.295 483 V HA -0.275 3.846 4.120 0.001 0.000 0.246 483 V C 2.146 178.224 176.094 -0.026 0.000 1.049 483 V CA 1.618 63.900 62.300 -0.031 0.000 1.024 483 V CB -0.475 31.316 31.823 -0.053 0.000 0.648 483 V HN 0.363 nan 8.190 nan 0.000 0.447 484 I N 0.066 120.614 120.570 -0.037 0.000 2.163 484 I HA -0.281 3.889 4.170 0.001 0.000 0.243 484 I C 2.750 178.856 176.117 -0.018 0.000 1.085 484 I CA 1.981 63.268 61.300 -0.021 0.000 1.347 484 I CB -0.527 37.462 38.000 -0.019 0.000 1.044 484 I HN 0.359 nan 8.210 nan 0.000 0.408 485 S N 1.122 116.799 115.700 -0.038 0.000 2.368 485 S HA -0.199 4.271 4.470 0.001 0.000 0.225 485 S C 1.867 176.385 174.600 -0.137 0.000 1.030 485 S CA 1.783 59.926 58.200 -0.095 0.000 0.999 485 S CB -0.327 62.835 63.200 -0.062 0.000 0.844 485 S HN 0.402 nan 8.310 nan 0.000 0.459 486 N N 0.981 119.692 118.700 0.019 0.000 2.149 486 N HA -0.076 4.665 4.740 0.001 0.000 0.188 486 N C 1.720 177.277 175.510 0.078 0.000 1.019 486 N CA 1.407 54.549 53.050 0.154 0.000 0.857 486 N CB -0.761 37.824 38.487 0.162 0.000 0.997 486 N HN 0.321 nan 8.380 nan 0.000 0.426 487 V N 1.377 121.310 119.914 0.031 0.000 2.256 487 V HA -0.086 4.034 4.120 0.001 0.000 0.240 487 V C 2.289 178.424 176.094 0.067 0.000 1.036 487 V CA 1.090 63.422 62.300 0.054 0.000 1.008 487 V CB -0.360 31.486 31.823 0.038 0.000 0.648 487 V HN 0.162 nan 8.190 nan 0.000 0.453 488 I N 0.189 120.789 120.570 0.049 0.000 2.179 488 I HA -0.209 3.962 4.170 0.001 0.000 0.242 488 I C 2.220 178.279 176.117 -0.097 0.000 1.088 488 I CA 1.669 62.977 61.300 0.013 0.000 1.357 488 I CB -0.439 37.569 38.000 0.013 0.000 1.051 488 I HN 0.366 nan 8.210 nan 0.000 0.409 489 D N -0.058 120.187 120.400 -0.259 0.000 2.162 489 D HA -0.100 4.540 4.640 0.001 0.000 0.205 489 D C 1.524 177.584 176.300 -0.400 0.000 0.964 489 D CA 1.440 55.164 54.000 -0.459 0.000 0.847 489 D CB 0.062 40.327 40.800 -0.891 0.000 0.988 489 D HN 0.363 nan 8.370 nan 0.000 0.480 490 Y N 0.006 120.328 120.300 0.036 0.000 2.467 490 Y HA 0.171 4.721 4.550 0.001 0.000 0.250 490 Y C 0.434 176.349 175.900 0.026 0.000 1.155 490 Y CA -0.838 57.280 58.100 0.029 0.000 1.249 490 Y CB -0.541 37.937 38.460 0.029 0.000 1.146 490 Y HN -0.163 nan 8.280 nan 0.000 0.524 491 N N 0.548 119.314 118.700 0.111 0.000 2.727 491 N HA -0.229 4.511 4.740 0.001 0.000 0.249 491 N C -0.675 174.884 175.510 0.082 0.000 1.048 491 N CA 0.453 53.556 53.050 0.087 0.000 0.714 491 N CB -1.000 37.529 38.487 0.070 0.000 0.959 491 N HN 0.321 nan 8.380 nan 0.000 0.544 492 M N 0.263 119.917 119.600 0.090 0.000 2.288 492 M HA 0.189 4.669 4.480 0.001 0.000 0.334 492 M C 1.015 177.323 176.300 0.013 0.000 1.150 492 M CA -0.662 54.671 55.300 0.055 0.000 1.118 492 M CB 0.647 33.289 32.600 0.070 0.000 1.501 492 M HN 0.379 nan 8.290 nan 0.000 0.462 493 N N 0.747 119.431 118.700 -0.027 0.000 2.347 493 N HA 0.104 4.845 4.740 0.001 0.000 0.253 493 N C 0.424 175.893 175.510 -0.069 0.000 1.274 493 N CA -0.504 52.498 53.050 -0.079 0.000 0.941 493 N CB 0.506 38.903 38.487 -0.150 0.000 1.200 493 N HN 0.648 nan 8.380 nan 0.000 0.514 494 I N -0.287 120.228 120.570 -0.092 0.000 2.264 494 I HA -0.235 3.935 4.170 0.001 0.000 0.248 494 I C 2.163 178.258 176.117 -0.037 0.000 1.111 494 I CA 1.437 62.699 61.300 -0.063 0.000 1.382 494 I CB -0.822 37.147 38.000 -0.051 0.000 1.060 494 I HN 0.766 nan 8.210 nan 0.000 0.418 495 S N -0.061 115.614 115.700 -0.042 0.000 2.355 495 S HA -0.206 4.264 4.470 0.001 0.000 0.222 495 S C 1.968 176.559 174.600 -0.015 0.000 1.031 495 S CA 1.649 59.836 58.200 -0.022 0.000 0.993 495 S CB -0.355 62.829 63.200 -0.027 0.000 0.859 495 S HN 0.617 nan 8.310 nan 0.000 0.453 496 E N 0.894 121.083 120.200 -0.019 0.000 2.077 496 E HA -0.063 4.287 4.350 0.001 0.000 0.193 496 E C 2.428 179.034 176.600 0.010 0.000 0.989 496 E CA 1.004 57.402 56.400 -0.004 0.000 0.800 496 E CB -0.345 29.354 29.700 -0.003 0.000 0.746 496 E HN 0.626 nan 8.360 nan 0.000 0.452 497 A N 0.993 123.817 122.820 0.008 0.000 1.908 497 A HA -0.159 4.162 4.320 0.001 0.000 0.218 497 A C 2.491 180.080 177.584 0.009 0.000 1.181 497 A CA 1.280 53.328 52.037 0.019 0.000 0.627 497 A CB -0.610 18.391 19.000 0.001 0.000 0.818 497 A HN 0.127 nan 8.150 nan 0.000 0.445 498 V N -0.433 119.479 119.914 -0.002 0.000 2.379 498 V HA -0.150 3.971 4.120 0.001 0.000 0.245 498 V C 2.701 178.797 176.094 0.004 0.000 1.044 498 V CA 2.184 64.482 62.300 -0.004 0.000 1.036 498 V CB -0.503 31.318 31.823 -0.003 0.000 0.664 498 V HN 0.548 nan 8.190 nan 0.000 0.453 499 S N 0.003 115.708 115.700 0.009 0.000 2.428 499 S HA 0.126 4.596 4.470 0.001 0.000 0.230 499 S C 1.212 175.825 174.600 0.022 0.000 1.014 499 S CA 0.537 58.745 58.200 0.014 0.000 0.957 499 S CB -0.342 62.865 63.200 0.012 0.000 0.784 499 S HN 0.589 nan 8.310 nan 0.000 0.499 500 A N 3.057 125.891 122.820 0.024 0.000 2.565 500 A HA 0.295 4.616 4.320 0.001 0.000 0.237 500 A C -2.274 175.335 177.584 0.040 0.000 1.053 500 A CA -0.874 51.184 52.037 0.034 0.000 0.755 500 A CB -0.460 18.566 19.000 0.044 0.000 0.980 500 A HN 0.137 nan 8.150 nan 0.000 0.506 501 P HA 0.183 nan 4.420 nan 0.000 0.266 501 P C -0.291 177.055 177.300 0.075 0.000 1.193 501 P CA 0.427 63.567 63.100 0.067 0.000 0.770 501 P CB 0.430 32.179 31.700 0.082 0.000 0.836 502 R N 1.652 122.186 120.500 0.057 0.000 2.803 502 R HA 0.686 5.027 4.340 0.001 0.000 0.276 502 R C -0.358 175.994 176.300 0.087 0.000 0.978 502 R CA -0.677 55.427 56.100 0.007 0.000 0.939 502 R CB 1.201 31.458 30.300 -0.072 0.000 1.179 502 R HN 0.461 nan 8.270 nan 0.000 0.472 503 F N -1.229 118.738 119.950 0.029 0.000 2.639 503 F HA 0.708 5.235 4.527 0.001 0.000 0.339 503 F C -0.549 175.314 175.800 0.105 0.000 1.071 503 F CA -1.192 56.827 58.000 0.032 0.000 0.994 503 F CB 1.368 40.352 39.000 -0.026 0.000 1.341 503 F HN 0.484 nan 8.300 nan 0.000 0.498 504 H N 1.313 120.489 119.070 0.176 0.000 3.086 504 H HA 0.590 5.147 4.556 0.001 0.000 0.353 504 H C -1.949 173.464 175.328 0.142 0.000 1.134 504 H CA -0.904 55.187 56.048 0.073 0.000 1.248 504 H CB 1.845 31.617 29.762 0.017 0.000 1.878 504 H HN 0.956 nan 8.280 nan 0.000 0.527 505 M N 4.620 123.984 119.600 -0.393 0.000 2.213 505 M HA 0.272 4.753 4.480 0.001 0.000 0.286 505 M C -1.300 174.775 176.300 -0.376 0.000 1.008 505 M CA -0.156 55.000 55.300 -0.240 0.000 0.937 505 M CB 1.596 34.213 32.600 0.029 0.000 1.600 505 M HN 0.760 nan 8.290 nan 0.000 0.450 506 Q N 3.676 123.325 119.800 -0.251 0.000 2.141 506 Q HA 0.274 4.615 4.340 0.001 0.000 0.248 506 Q C 0.132 176.282 176.000 0.250 0.000 0.834 506 Q CA -0.217 55.569 55.803 -0.027 0.000 1.096 506 Q CB -0.055 28.721 28.738 0.062 0.000 1.189 506 Q HN 0.915 nan 8.270 nan 0.000 0.471 507 W N 1.042 122.328 121.300 -0.024 0.000 0.542 507 W HA -0.341 4.319 4.660 0.001 0.000 0.215 507 W C -1.364 175.168 176.519 0.022 0.000 0.917 507 W CA 1.686 59.037 57.345 0.011 0.000 0.358 507 W CB -1.106 28.363 29.460 0.014 0.000 1.905 507 W HN 0.263 nan 8.180 nan 0.000 1.157 508 L N 1.930 123.092 121.223 -0.102 0.000 2.406 508 L HA 0.420 4.760 4.340 0.001 0.000 0.272 508 L C -1.723 175.116 176.870 -0.052 0.000 0.980 508 L CA -2.039 52.624 54.840 -0.296 0.000 0.831 508 L CB 1.880 43.580 42.059 -0.597 0.000 1.253 508 L HN -0.248 nan 8.230 nan 0.000 0.406 509 P HA -0.012 nan 4.420 nan 0.000 0.272 509 P C -0.879 176.388 177.300 -0.056 0.000 1.223 509 P CA -0.266 62.793 63.100 -0.068 0.000 0.784 509 P CB 1.062 32.752 31.700 -0.016 0.000 0.923 510 D N 1.990 122.341 120.400 -0.082 0.000 2.508 510 D HA 0.074 4.714 4.640 0.001 0.000 0.224 510 D C -0.116 176.201 176.300 0.028 0.000 1.171 510 D CA 0.143 54.123 54.000 -0.033 0.000 1.006 510 D CB -0.349 40.413 40.800 -0.064 0.000 1.073 510 D HN 0.434 nan 8.370 nan 0.000 0.513 511 E N 0.976 121.214 120.200 0.063 0.000 2.392 511 E HA 0.348 4.698 4.350 0.001 0.000 0.279 511 E C -1.467 175.194 176.600 0.101 0.000 0.964 511 E CA -1.128 55.324 56.400 0.086 0.000 0.777 511 E CB 1.009 30.746 29.700 0.061 0.000 1.249 511 E HN 0.064 nan 8.360 nan 0.000 0.449 512 L N 2.021 123.302 121.223 0.096 0.000 2.272 512 L HA 0.392 4.733 4.340 0.001 0.000 0.284 512 L C -0.283 176.622 176.870 0.058 0.000 1.045 512 L CA -0.298 54.561 54.840 0.031 0.000 0.842 512 L CB 0.771 42.745 42.059 -0.141 0.000 1.224 512 L HN 0.629 nan 8.230 nan 0.000 0.430 513 R N 6.162 126.732 120.500 0.117 0.000 2.298 513 R HA 0.588 4.928 4.340 0.001 0.000 0.310 513 R C -0.555 175.829 176.300 0.141 0.000 1.068 513 R CA -0.233 55.948 56.100 0.134 0.000 0.957 513 R CB 0.426 30.847 30.300 0.202 0.000 1.003 513 R HN 0.829 nan 8.270 nan 0.000 0.454 514 I N -0.787 119.835 120.570 0.087 0.000 3.322 514 I HA 0.570 4.740 4.170 0.001 0.000 0.313 514 I C -1.025 175.117 176.117 0.040 0.000 1.129 514 I CA -1.263 60.086 61.300 0.082 0.000 0.963 514 I CB 2.323 40.354 38.000 0.052 0.000 1.273 514 I HN 0.521 nan 8.210 nan 0.000 0.473 515 E N 0.958 121.178 120.200 0.032 0.000 2.235 515 E HA 0.342 4.693 4.350 0.001 0.000 0.265 515 E C -1.207 175.366 176.600 -0.045 0.000 0.940 515 E CA -1.135 55.265 56.400 0.000 0.000 0.819 515 E CB 2.145 31.859 29.700 0.023 0.000 1.206 515 E HN 0.389 nan 8.360 nan 0.000 0.409 516 K N 1.409 121.733 120.400 -0.126 0.000 2.484 516 K HA -0.060 4.260 4.320 0.001 0.000 0.280 516 K C -0.649 175.798 176.600 -0.255 0.000 1.013 516 K CA 0.305 56.379 56.287 -0.356 0.000 1.029 516 K CB 0.055 32.231 32.500 -0.540 0.000 0.902 516 K HN 0.522 nan 8.250 nan 0.000 0.481 517 F N 0.845 120.802 119.950 0.012 0.000 2.871 517 F HA -0.229 4.298 4.527 0.000 0.000 0.326 517 F C 1.302 177.108 175.800 0.010 0.000 0.675 517 F CA 1.085 59.090 58.000 0.009 0.000 1.188 517 F CB -2.015 36.990 39.000 0.007 0.000 1.567 517 F HN 0.822 nan 8.300 nan 0.000 0.325 518 G N -0.883 107.991 108.800 0.124 0.000 2.551 518 G HA2 0.212 4.173 3.960 0.001 0.000 0.216 518 G HA3 0.212 4.173 3.960 0.001 0.000 0.216 518 G C 0.555 175.497 174.900 0.069 0.000 1.137 518 G CA 0.737 45.895 45.100 0.096 0.000 0.798 518 G HN 0.352 nan 8.290 nan 0.000 0.536 519 M N 1.575 121.206 119.600 0.051 0.000 2.183 519 M HA 0.371 4.851 4.480 0.001 0.000 0.277 519 M C -2.709 173.605 176.300 0.024 0.000 0.995 519 M CA -2.162 53.151 55.300 0.023 0.000 0.969 519 M CB 3.041 35.639 32.600 -0.002 0.000 1.659 519 M HN -0.175 nan 8.290 nan 0.000 0.462 520 P HA 0.194 nan 4.420 nan 0.000 0.272 520 P C 0.072 177.378 177.300 0.010 0.000 1.230 520 P CA 0.002 63.115 63.100 0.022 0.000 0.788 520 P CB 0.729 32.438 31.700 0.015 0.000 0.949 521 A N 2.244 125.073 122.820 0.015 0.000 1.903 521 A HA -0.269 4.051 4.320 0.001 0.000 0.219 521 A C 1.733 179.319 177.584 0.003 0.000 1.191 521 A CA 2.525 54.567 52.037 0.009 0.000 0.638 521 A CB -1.620 17.387 19.000 0.013 0.000 0.823 521 A HN 0.566 nan 8.150 nan 0.000 0.451 522 D N -0.605 119.796 120.400 0.001 0.000 2.133 522 D HA -0.111 4.529 4.640 0.001 0.000 0.195 522 D C 1.879 178.174 176.300 -0.008 0.000 0.997 522 D CA 1.511 55.509 54.000 -0.003 0.000 0.840 522 D CB -0.306 40.491 40.800 -0.004 0.000 0.947 522 D HN 0.257 nan 8.370 nan 0.000 0.452 523 V N 0.549 120.453 119.914 -0.016 0.000 2.323 523 V HA -0.190 3.931 4.120 0.001 0.000 0.244 523 V C 2.168 178.244 176.094 -0.030 0.000 1.041 523 V CA 1.436 63.718 62.300 -0.031 0.000 1.025 523 V CB -0.368 31.426 31.823 -0.048 0.000 0.656 523 V HN 0.165 nan 8.190 nan 0.000 0.451 524 K N -0.026 120.361 120.400 -0.021 0.000 2.063 524 K HA -0.211 4.110 4.320 0.001 0.000 0.208 524 K C 1.933 178.536 176.600 0.005 0.000 1.048 524 K CA 1.814 58.093 56.287 -0.014 0.000 0.928 524 K CB -0.370 32.126 32.500 -0.007 0.000 0.713 524 K HN 0.443 nan 8.250 nan 0.000 0.442 525 D N 0.701 121.105 120.400 0.006 0.000 2.104 525 D HA -0.137 4.503 4.640 0.001 0.000 0.194 525 D C 1.680 177.990 176.300 0.018 0.000 0.994 525 D CA 1.014 55.021 54.000 0.012 0.000 0.830 525 D CB -0.354 40.451 40.800 0.007 0.000 0.959 525 D HN 0.140 nan 8.370 nan 0.000 0.452 526 N N 0.400 119.108 118.700 0.013 0.000 2.120 526 N HA -0.067 4.674 4.740 0.001 0.000 0.188 526 N C 2.114 177.653 175.510 0.048 0.000 1.024 526 N CA 0.395 53.457 53.050 0.020 0.000 0.852 526 N CB -0.321 38.172 38.487 0.009 0.000 1.003 526 N HN 0.252 nan 8.380 nan 0.000 0.424 527 L N 0.461 121.720 121.223 0.061 0.000 2.056 527 L HA -0.108 4.233 4.340 0.001 0.000 0.207 527 L C 2.189 179.188 176.870 0.216 0.000 1.078 527 L CA 1.024 55.965 54.840 0.169 0.000 0.749 527 L CB -0.746 41.343 42.059 0.050 0.000 0.901 527 L HN 0.126 nan 8.230 nan 0.000 0.433 528 T N -0.722 113.899 114.554 0.113 0.000 2.746 528 T HA -0.159 4.192 4.350 0.001 0.000 0.267 528 T C 1.956 176.682 174.700 0.042 0.000 1.039 528 T CA 1.013 63.163 62.100 0.083 0.000 1.142 528 T CB -0.060 68.836 68.868 0.047 0.000 0.866 528 T HN 0.095 nan 8.240 nan 0.000 0.444 529 K N 0.773 121.192 120.400 0.031 0.000 2.280 529 K HA 0.148 4.469 4.320 0.001 0.000 0.202 529 K C 2.035 178.629 176.600 -0.011 0.000 1.047 529 K CA 0.823 57.115 56.287 0.008 0.000 0.942 529 K CB -0.286 32.219 32.500 0.009 0.000 0.739 529 K HN 0.437 nan 8.250 nan 0.000 0.457 530 M N -1.396 118.200 119.600 -0.007 0.000 2.419 530 M HA -0.031 4.449 4.480 0.001 0.000 0.264 530 M C 1.018 177.210 176.300 -0.179 0.000 1.082 530 M CA 1.182 56.440 55.300 -0.070 0.000 1.119 530 M CB 0.369 32.949 32.600 -0.034 0.000 1.398 530 M HN 0.351 nan 8.290 nan 0.000 0.453 531 G N -1.055 107.653 108.800 -0.152 0.000 2.227 531 G HA2 -0.174 3.786 3.960 0.001 0.000 0.168 531 G HA3 -0.174 3.786 3.960 0.001 0.000 0.168 531 G C -0.432 174.355 174.900 -0.188 0.000 1.006 531 G CA -0.773 44.219 45.100 -0.180 0.000 0.684 531 G HN 0.291 nan 8.290 nan 0.000 0.489 532 Y N 0.818 121.111 120.300 -0.012 0.000 2.359 532 Y HA 0.541 5.091 4.550 0.001 0.000 0.330 532 Y C 0.806 176.701 175.900 -0.009 0.000 1.143 532 Y CA -0.224 57.870 58.100 -0.011 0.000 1.318 532 Y CB 1.247 39.694 38.460 -0.022 0.000 1.234 532 Y HN 0.166 nan 8.280 nan 0.000 0.522 533 Q N 3.862 123.764 119.800 0.170 0.000 2.465 533 Q HA 0.399 4.739 4.340 0.001 0.000 0.237 533 Q C -1.285 174.769 176.000 0.090 0.000 1.051 533 Q CA 0.021 55.879 55.803 0.091 0.000 0.874 533 Q CB -0.180 28.592 28.738 0.056 0.000 1.207 533 Q HN 0.630 nan 8.270 nan 0.000 0.508 534 I N 4.230 124.843 120.570 0.071 0.000 2.529 534 I HA 0.280 4.451 4.170 0.001 0.000 0.284 534 I C -0.209 175.925 176.117 0.029 0.000 1.082 534 I CA -0.738 60.587 61.300 0.041 0.000 1.406 534 I CB 0.762 38.774 38.000 0.020 0.000 1.405 534 I HN 0.464 nan 8.210 nan 0.000 0.548 535 V N 1.589 121.521 119.914 0.029 0.000 2.686 535 V HA 0.511 4.632 4.120 0.001 0.000 0.306 535 V C -0.300 175.805 176.094 0.017 0.000 1.065 535 V CA -0.473 61.840 62.300 0.022 0.000 0.894 535 V CB 1.532 33.373 31.823 0.031 0.000 1.004 535 V HN 0.658 nan 8.190 nan 0.000 0.424 536 T N 5.113 119.665 114.554 -0.003 0.000 2.767 536 T HA 0.585 4.936 4.350 0.001 0.000 0.288 536 T C -0.216 174.475 174.700 -0.015 0.000 0.963 536 T CA -0.388 61.701 62.100 -0.018 0.000 1.019 536 T CB 0.900 69.736 68.868 -0.055 0.000 0.923 536 T HN 0.844 nan 8.240 nan 0.000 0.468 537 K N 2.522 122.918 120.400 -0.006 0.000 2.372 537 K HA 0.545 4.866 4.320 0.001 0.000 0.251 537 K C -2.704 173.890 176.600 -0.010 0.000 1.055 537 K CA -2.356 53.929 56.287 -0.002 0.000 0.879 537 K CB 0.915 33.426 32.500 0.018 0.000 1.384 537 K HN 0.240 nan 8.250 nan 0.000 0.465 538 P HA -0.080 nan 4.420 nan 0.000 0.267 538 P C -0.672 176.624 177.300 -0.006 0.000 1.201 538 P CA -0.325 62.772 63.100 -0.005 0.000 0.775 538 P CB 0.269 31.971 31.700 0.004 0.000 0.854 539 V N 0.409 120.322 119.914 -0.003 0.000 2.928 539 V HA 0.022 4.143 4.120 0.001 0.000 0.307 539 V C 0.169 176.253 176.094 -0.016 0.000 1.105 539 V CA 0.218 62.517 62.300 -0.002 0.000 1.223 539 V CB -0.478 31.351 31.823 0.010 0.000 0.930 539 V HN 0.321 nan 8.190 nan 0.000 0.499 540 M N 4.884 124.466 119.600 -0.030 0.000 2.129 540 M HA 0.675 5.155 4.480 0.001 0.000 0.348 540 M C 0.629 176.892 176.300 -0.062 0.000 1.116 540 M CA 0.749 56.011 55.300 -0.062 0.000 1.022 540 M CB 1.109 33.651 32.600 -0.098 0.000 1.599 540 M HN 1.476 nan 8.290 nan 0.000 0.449 541 G N 2.400 111.162 108.800 -0.064 0.000 2.728 541 G HA2 -0.131 3.830 3.960 0.001 0.000 0.294 541 G HA3 -0.131 3.830 3.960 0.001 0.000 0.294 541 G C -1.240 173.644 174.900 -0.027 0.000 1.342 541 G CA -0.521 44.545 45.100 -0.057 0.000 0.866 541 G HN 0.799 nan 8.290 nan 0.000 0.534 542 D N -1.102 119.287 120.400 -0.018 0.000 2.668 542 D HA 0.360 5.000 4.640 0.001 0.000 0.234 542 D C -0.154 176.159 176.300 0.022 0.000 1.349 542 D CA -0.173 53.833 54.000 0.009 0.000 0.889 542 D CB 0.597 41.410 40.800 0.022 0.000 1.520 542 D HN 0.651 nan 8.370 nan 0.000 0.521 543 V N 3.118 123.035 119.914 0.005 0.000 2.508 543 V HA 0.373 4.493 4.120 0.001 0.000 0.281 543 V C 0.387 176.512 176.094 0.051 0.000 1.041 543 V CA -0.331 61.972 62.300 0.005 0.000 1.016 543 V CB 1.093 32.898 31.823 -0.030 0.000 0.984 543 V HN 0.393 nan 8.190 nan 0.000 0.478 544 N N 4.100 122.869 118.700 0.114 0.000 2.518 544 N HA 0.673 5.413 4.740 0.001 0.000 0.254 544 N C -0.471 175.125 175.510 0.143 0.000 0.979 544 N CA -0.076 53.054 53.050 0.134 0.000 0.930 544 N CB 2.089 40.678 38.487 0.170 0.000 1.152 544 N HN 0.797 nan 8.380 nan 0.000 0.505 545 A N 2.595 125.462 122.820 0.079 0.000 2.413 545 A HA 0.827 5.148 4.320 0.001 0.000 0.307 545 A C -0.607 177.010 177.584 0.054 0.000 1.087 545 A CA -0.580 51.490 52.037 0.054 0.000 0.750 545 A CB 1.322 20.321 19.000 -0.000 0.000 1.296 545 A HN 0.556 nan 8.150 nan 0.000 0.423 546 I N 0.634 121.232 120.570 0.046 0.000 2.545 546 I HA 0.431 4.601 4.170 0.001 0.000 0.292 546 I C -0.351 175.763 176.117 -0.005 0.000 1.040 546 I CA -0.367 60.972 61.300 0.065 0.000 1.068 546 I CB 2.215 40.285 38.000 0.117 0.000 1.251 546 I HN 0.794 nan 8.210 nan 0.000 0.424 547 Q N 5.306 125.109 119.800 0.004 0.000 2.330 547 Q HA 0.609 4.949 4.340 0.001 0.000 0.269 547 Q C -1.954 174.012 176.000 -0.055 0.000 1.022 547 Q CA -0.631 55.102 55.803 -0.116 0.000 0.796 547 Q CB 2.478 31.131 28.738 -0.142 0.000 1.271 547 Q HN 0.517 nan 8.270 nan 0.000 0.450 548 V N 5.529 125.362 119.914 -0.134 0.000 2.417 548 V HA 0.484 4.604 4.120 0.001 0.000 0.291 548 V C -0.396 175.656 176.094 -0.070 0.000 1.024 548 V CA -0.624 61.531 62.300 -0.242 0.000 0.861 548 V CB 1.483 33.088 31.823 -0.363 0.000 0.985 548 V HN 0.751 nan 8.190 nan 0.000 0.436 549 L N 6.355 127.523 121.223 -0.092 0.000 2.362 549 L HA 0.517 4.858 4.340 0.001 0.000 0.275 549 L C -2.564 174.275 176.870 -0.051 0.000 0.998 549 L CA -1.885 52.973 54.840 0.031 0.000 0.820 549 L CB 2.674 44.816 42.059 0.137 0.000 1.270 549 L HN 0.407 nan 8.230 nan 0.000 0.415 550 P HA 0.096 nan 4.420 nan 0.000 0.265 550 P C -1.041 176.242 177.300 -0.030 0.000 1.193 550 P CA 0.094 63.169 63.100 -0.042 0.000 0.765 550 P CB 0.697 32.383 31.700 -0.023 0.000 0.823 551 K N 0.715 121.091 120.400 -0.040 0.000 2.400 551 K HA 0.300 4.620 4.320 0.001 0.000 0.246 551 K C 1.394 177.983 176.600 -0.018 0.000 0.995 551 K CA -0.490 55.782 56.287 -0.024 0.000 0.840 551 K CB 1.005 33.484 32.500 -0.036 0.000 1.293 551 K HN 0.440 nan 8.250 nan 0.000 0.445 552 T N -0.535 114.014 114.554 -0.009 0.000 2.680 552 T HA -0.249 4.102 4.350 0.001 0.000 0.268 552 T C 0.815 175.508 174.700 -0.011 0.000 1.033 552 T CA 1.399 63.494 62.100 -0.007 0.000 1.152 552 T CB -0.100 68.766 68.868 -0.003 0.000 0.859 552 T HN 0.534 nan 8.240 nan 0.000 0.452 553 K N 1.166 121.557 120.400 -0.014 0.000 2.842 553 K HA 0.492 4.813 4.320 0.001 0.000 0.176 553 K C 0.241 176.829 176.600 -0.020 0.000 1.080 553 K CA 0.083 56.361 56.287 -0.015 0.000 0.954 553 K CB 0.260 32.752 32.500 -0.012 0.000 1.203 553 K HN 0.611 nan 8.250 nan 0.000 0.611 554 G N 0.588 109.374 108.800 -0.024 0.000 2.378 554 G HA2 -0.150 3.810 3.960 0.001 0.000 0.198 554 G HA3 -0.150 3.810 3.960 0.001 0.000 0.198 554 G C -1.271 173.596 174.900 -0.054 0.000 1.223 554 G CA -0.658 44.424 45.100 -0.030 0.000 1.088 554 G HN 0.357 nan 8.290 nan 0.000 0.530 555 S N -1.538 114.119 115.700 -0.072 0.000 2.570 555 S HA 0.763 5.233 4.470 0.001 0.000 0.286 555 S C -0.710 173.767 174.600 -0.205 0.000 1.099 555 S CA 0.093 58.179 58.200 -0.191 0.000 0.913 555 S CB 2.044 65.034 63.200 -0.349 0.000 1.085 555 S HN 1.757 nan 8.310 nan 0.000 0.480 556 V N 2.777 122.500 119.914 -0.318 0.000 2.555 556 V HA 0.714 4.835 4.120 0.001 0.000 0.302 556 V C -1.931 173.865 176.094 -0.498 0.000 1.038 556 V CA -0.672 61.449 62.300 -0.297 0.000 0.887 556 V CB 0.981 32.595 31.823 -0.347 0.000 0.991 556 V HN 0.741 nan 8.190 nan 0.000 0.434 557 F N 6.615 126.365 119.950 -0.334 0.000 2.426 557 F HA 0.608 5.135 4.527 0.001 0.000 0.348 557 F C -0.590 175.026 175.800 -0.306 0.000 1.124 557 F CA -0.590 57.267 58.000 -0.239 0.000 1.008 557 F CB 1.269 40.193 39.000 -0.127 0.000 1.139 557 F HN 0.403 nan 8.300 nan 0.000 0.452 558 Y N 1.304 121.662 120.300 0.097 0.000 2.341 558 Y HA 0.680 5.231 4.550 0.001 0.000 0.337 558 Y C 0.560 176.487 175.900 0.045 0.000 1.014 558 Y CA -1.263 56.868 58.100 0.051 0.000 1.111 558 Y CB 1.899 40.360 38.460 0.001 0.000 1.194 558 Y HN 0.676 nan 8.280 nan 0.000 0.462 559 G N 0.502 109.431 108.800 0.214 0.000 2.569 559 G HA2 0.571 4.531 3.960 0.001 0.000 0.300 559 G HA3 0.571 4.531 3.960 0.001 0.000 0.300 559 G C -1.384 173.572 174.900 0.093 0.000 1.269 559 G CA -0.895 44.282 45.100 0.127 0.000 0.959 559 G HN 0.511 nan 8.290 nan 0.000 0.478 560 S N -0.634 115.105 115.700 0.065 0.000 2.566 560 S HA 0.665 5.135 4.470 0.001 0.000 0.273 560 S C 0.036 174.662 174.600 0.043 0.000 1.157 560 S CA -0.216 58.011 58.200 0.046 0.000 0.938 560 S CB 1.143 64.359 63.200 0.027 0.000 1.087 560 S HN 1.231 nan 8.310 nan 0.000 0.474 561 T N 1.135 115.713 114.554 0.039 0.000 2.862 561 T HA 0.544 4.895 4.350 0.001 0.000 0.276 561 T C -0.548 174.171 174.700 0.031 0.000 0.974 561 T CA -0.665 61.459 62.100 0.040 0.000 0.966 561 T CB 0.955 69.844 68.868 0.037 0.000 1.072 561 T HN 0.512 nan 8.240 nan 0.000 0.538 562 D N 0.510 120.929 120.400 0.030 0.000 2.198 562 D HA 0.345 4.986 4.640 0.001 0.000 0.245 562 D C -1.706 174.608 176.300 0.022 0.000 1.079 562 D CA -2.351 51.662 54.000 0.022 0.000 0.854 562 D CB 1.906 42.717 40.800 0.018 0.000 1.148 562 D HN 0.156 nan 8.370 nan 0.000 0.456 563 P HA -0.007 nan 4.420 nan 0.000 0.220 563 P C 1.000 178.314 177.300 0.025 0.000 1.148 563 P CA 0.885 63.999 63.100 0.023 0.000 0.803 563 P CB 0.350 32.064 31.700 0.023 0.000 0.782 564 R N -0.189 120.325 120.500 0.022 0.000 2.189 564 R HA -0.056 4.284 4.340 0.001 0.000 0.223 564 R C 1.419 177.731 176.300 0.019 0.000 1.092 564 R CA 0.458 56.570 56.100 0.020 0.000 0.989 564 R CB -0.544 29.764 30.300 0.012 0.000 0.876 564 R HN 0.275 nan 8.270 nan 0.000 0.457 565 K N 0.000 120.412 120.400 0.021 0.000 2.780 565 K HA 0.000 4.320 4.320 0.001 0.000 0.191 565 K CA 0.000 56.300 56.287 0.023 0.000 0.838 565 K CB 0.000 32.516 32.500 0.027 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543