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 2qmc_1_D DATA FIRST_RESID 380 DATA SEQUENCE ATHYSVADRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 380 A C 0.000 177.600 177.584 0.027 0.000 1.274 380 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 380 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 381 T N -0.623 114.000 114.554 0.114 0.000 2.956 381 T HA 0.616 4.950 4.350 -0.027 0.000 0.312 381 T C -1.677 173.164 174.700 0.235 0.000 1.151 381 T CA -0.232 61.970 62.100 0.171 0.000 1.024 381 T CB 1.151 70.131 68.868 0.188 0.000 1.140 381 T HN 1.242 nan 8.240 nan 0.000 0.473 382 H N 2.617 121.749 119.070 0.103 0.000 2.495 382 H HA 0.684 5.225 4.556 -0.025 0.000 0.348 382 H C -1.239 174.155 175.328 0.110 0.000 1.113 382 H CA -0.452 55.615 56.048 0.031 0.000 1.195 382 H CB 0.808 30.559 29.762 -0.019 0.000 1.521 382 H HN 0.655 nan 8.280 nan 0.000 0.509 383 Y N 0.688 120.583 120.300 -0.676 0.000 2.545 383 Y HA 0.743 5.278 4.550 -0.026 0.000 0.348 383 Y C -1.305 174.297 175.900 -0.498 0.000 1.002 383 Y CA -1.125 56.727 58.100 -0.413 0.000 1.039 383 Y CB 1.497 39.813 38.460 -0.240 0.000 1.271 383 Y HN 0.490 nan 8.280 nan 0.000 0.467 384 S N 1.837 117.536 115.700 -0.002 0.000 2.521 384 S HA 0.791 5.245 4.470 -0.027 0.000 0.295 384 S C -1.340 173.305 174.600 0.076 0.000 1.098 384 S CA -0.745 57.475 58.200 0.034 0.000 0.999 384 S CB 1.773 65.053 63.200 0.133 0.000 1.034 384 S HN 0.600 nan 8.310 nan 0.000 0.483 385 V N 1.506 121.457 119.914 0.061 0.000 2.760 385 V HA 0.935 5.039 4.120 -0.027 0.000 0.309 385 V C -0.561 175.569 176.094 0.060 0.000 1.077 385 V CA -0.714 61.617 62.300 0.052 0.000 0.910 385 V CB 1.697 33.552 31.823 0.053 0.000 1.008 385 V HN 1.016 nan 8.190 nan 0.000 0.424 386 A N 3.019 125.863 122.820 0.041 0.000 2.427 386 A HA 0.868 5.172 4.320 -0.027 0.000 0.298 386 A C -1.117 176.420 177.584 -0.079 0.000 1.036 386 A CA -0.551 51.546 52.037 0.099 0.000 0.701 386 A CB 1.599 20.776 19.000 0.296 0.000 1.250 386 A HN 0.960 nan 8.150 nan 0.000 0.412 387 D N 0.437 120.846 120.400 0.015 0.000 2.506 387 D HA 0.390 5.014 4.640 -0.027 0.000 0.254 387 D C 0.992 177.273 176.300 -0.032 0.000 1.089 387 D CA -0.658 53.296 54.000 -0.077 0.000 1.050 387 D CB 0.669 41.546 40.800 0.129 0.000 1.221 387 D HN 0.491 nan 8.370 nan 0.000 0.589 388 R N -0.812 119.571 120.500 -0.194 0.000 2.236 388 R HA 0.052 4.376 4.340 -0.027 0.000 0.208 388 R C 0.686 176.909 176.300 -0.128 0.000 1.036 388 R CA 0.333 56.313 56.100 -0.200 0.000 1.001 388 R CB -0.233 29.780 30.300 -0.478 0.000 0.896 388 R HN 0.470 nan 8.270 nan 0.000 0.464 389 W N 0.675 122.012 121.300 0.061 0.000 3.003 389 W HA 0.291 4.933 4.660 -0.030 0.000 0.257 389 W C 0.665 177.226 176.519 0.070 0.000 1.308 389 W CA 0.811 58.188 57.345 0.054 0.000 1.529 389 W CB 0.527 30.004 29.460 0.028 0.000 1.115 389 W HN 0.539 nan 8.180 nan 0.000 0.659 390 G N 0.708 109.685 108.800 0.295 0.000 2.168 390 G HA2 -0.239 3.705 3.960 -0.027 0.000 0.197 390 G HA3 -0.239 3.705 3.960 -0.027 0.000 0.197 390 G C 0.044 175.059 174.900 0.191 0.000 0.997 390 G CA -0.581 44.651 45.100 0.221 0.000 0.658 390 G HN 0.097 nan 8.290 nan 0.000 0.513 391 N N 0.970 119.797 118.700 0.211 0.000 2.530 391 N HA 0.595 5.319 4.740 -0.027 0.000 0.273 391 N C 0.148 175.742 175.510 0.140 0.000 1.173 391 N CA 0.904 54.044 53.050 0.149 0.000 0.967 391 N CB 1.673 40.239 38.487 0.133 0.000 1.109 391 N HN 0.876 nan 8.380 nan 0.000 0.453 392 A N 1.275 124.157 122.820 0.102 0.000 2.449 392 A HA 0.633 4.937 4.320 -0.027 0.000 0.302 392 A C -0.914 176.702 177.584 0.054 0.000 1.048 392 A CA -0.621 51.471 52.037 0.092 0.000 0.708 392 A CB 1.296 20.357 19.000 0.101 0.000 1.274 392 A HN 0.348 nan 8.150 nan 0.000 0.410 393 V N 1.272 121.209 119.914 0.038 0.000 2.525 393 V HA 0.627 4.731 4.120 -0.027 0.000 0.299 393 V C 0.019 176.090 176.094 -0.039 0.000 1.034 393 V CA -0.461 61.837 62.300 -0.003 0.000 0.863 393 V CB 1.753 33.573 31.823 -0.006 0.000 0.999 393 V HN 0.881 nan 8.190 nan 0.000 0.423 394 S N 3.991 119.657 115.700 -0.056 0.000 2.530 394 S HA 0.744 5.198 4.470 -0.027 0.000 0.322 394 S C -0.819 173.663 174.600 -0.198 0.000 1.085 394 S CA -0.386 57.779 58.200 -0.058 0.000 1.096 394 S CB 1.074 64.329 63.200 0.091 0.000 0.988 394 S HN 0.506 nan 8.310 nan 0.000 0.466 395 V N 5.187 124.745 119.914 -0.594 0.000 2.444 395 V HA 0.530 4.634 4.120 -0.027 0.000 0.294 395 V C -0.232 175.433 176.094 -0.715 0.000 1.022 395 V CA -0.664 61.200 62.300 -0.728 0.000 0.850 395 V CB 1.924 32.989 31.823 -1.263 0.000 0.992 395 V HN 0.878 nan 8.190 nan 0.000 0.426 396 T N 5.421 119.857 114.554 -0.196 0.000 2.807 396 T HA 0.759 5.093 4.350 -0.027 0.000 0.279 396 T C -0.981 173.778 174.700 0.099 0.000 0.993 396 T CA -0.443 61.671 62.100 0.024 0.000 0.970 396 T CB 1.300 70.269 68.868 0.169 0.000 0.950 396 T HN 0.715 nan 8.240 nan 0.000 0.441 397 Y N -0.295 119.972 120.300 -0.055 0.000 2.625 397 Y HA 0.879 5.413 4.550 -0.026 0.000 0.338 397 Y C -0.913 174.986 175.900 -0.000 0.000 1.123 397 Y CA -1.694 56.392 58.100 -0.023 0.000 1.046 397 Y CB 1.422 39.876 38.460 -0.010 0.000 1.299 397 Y HN 0.686 nan 8.280 nan 0.000 0.464 398 T N 1.791 116.250 114.554 -0.158 0.000 2.830 398 T HA 0.489 4.824 4.350 -0.027 0.000 0.322 398 T C -0.458 174.145 174.700 -0.162 0.000 1.501 398 T CA -0.302 61.701 62.100 -0.162 0.000 1.036 398 T CB 0.678 69.517 68.868 -0.049 0.000 1.379 398 T HN 1.001 nan 8.240 nan 0.000 0.493 399 I N 1.544 122.038 120.570 -0.127 0.000 3.941 399 I HA 0.477 4.631 4.170 -0.027 0.000 0.335 399 I C 0.948 177.062 176.117 -0.006 0.000 1.402 399 I CA -0.395 60.872 61.300 -0.055 0.000 1.112 399 I CB -0.318 37.660 38.000 -0.036 0.000 1.043 399 I HN 0.672 nan 8.210 nan 0.000 0.395 400 N N 2.491 121.192 118.700 0.002 0.000 2.565 400 N HA -0.250 4.474 4.740 -0.027 0.000 0.211 400 N C 0.481 176.048 175.510 0.095 0.000 0.643 400 N CA 1.830 54.920 53.050 0.067 0.000 1.644 400 N CB -1.356 37.185 38.487 0.090 0.000 1.614 400 N HN 0.593 nan 8.380 nan 0.000 0.371 401 A N 0.294 123.171 122.820 0.094 0.000 2.455 401 A HA 0.411 4.716 4.320 -0.027 0.000 0.244 401 A C 0.497 178.097 177.584 0.027 0.000 1.099 401 A CA 1.027 53.111 52.037 0.077 0.000 0.786 401 A CB -0.213 18.814 19.000 0.045 0.000 1.051 401 A HN 0.923 nan 8.150 nan 0.000 0.508 402 S N -0.017 115.694 115.700 0.019 0.000 2.555 402 S HA 0.250 4.704 4.470 -0.027 0.000 0.293 402 S C -0.270 174.342 174.600 0.020 0.000 1.248 402 S CA 0.589 58.746 58.200 -0.073 0.000 1.096 402 S CB -1.001 62.207 63.200 0.013 0.000 0.881 402 S HN 0.965 nan 8.310 nan 0.000 0.498 403 Y N 1.874 122.183 120.300 0.015 0.000 4.668 403 Y HA -0.290 4.245 4.550 -0.025 0.000 0.234 403 Y C 1.416 177.324 175.900 0.013 0.000 1.056 403 Y CA 1.297 59.404 58.100 0.012 0.000 2.025 403 Y CB -2.271 36.194 38.460 0.009 0.000 1.613 403 Y HN 1.285 nan 8.280 nan 0.000 0.653 404 G N 0.342 109.186 108.800 0.073 0.000 2.611 404 G HA2 -0.421 3.523 3.960 -0.027 0.000 0.301 404 G HA3 -0.421 3.523 3.960 -0.027 0.000 0.301 404 G C 1.130 176.073 174.900 0.073 0.000 1.233 404 G CA 1.727 46.864 45.100 0.063 0.000 0.993 404 G HN 1.394 nan 8.290 nan 0.000 0.553 405 S N 0.566 116.305 115.700 0.064 0.000 2.607 405 S HA 0.397 4.851 4.470 -0.027 0.000 0.224 405 S C 2.065 176.692 174.600 0.045 0.000 0.969 405 S CA 1.639 59.868 58.200 0.049 0.000 0.927 405 S CB -0.113 63.111 63.200 0.041 0.000 0.772 405 S HN 2.671 nan 8.310 nan 0.000 0.533 406 A N -0.383 122.477 122.820 0.067 0.000 3.413 406 A HA -0.046 4.258 4.320 -0.027 0.000 0.268 406 A C 0.706 178.298 177.584 0.013 0.000 1.128 406 A CA 0.944 53.012 52.037 0.051 0.000 1.062 406 A CB -2.395 16.624 19.000 0.031 0.000 1.121 406 A HN 1.844 nan 8.150 nan 0.000 0.895 407 A N 0.143 122.967 122.820 0.006 0.000 2.292 407 A HA 0.736 5.040 4.320 -0.027 0.000 0.319 407 A C 0.354 177.905 177.584 -0.055 0.000 1.206 407 A CA 0.522 52.544 52.037 -0.025 0.000 0.835 407 A CB 0.747 19.733 19.000 -0.023 0.000 1.164 407 A HN 1.130 nan 8.150 nan 0.000 0.505 408 S N 1.665 117.309 115.700 -0.093 0.000 2.593 408 S HA 0.509 4.963 4.470 -0.027 0.000 0.297 408 S C -0.038 174.407 174.600 -0.259 0.000 1.112 408 S CA -0.604 57.488 58.200 -0.180 0.000 1.043 408 S CB 0.992 64.111 63.200 -0.135 0.000 1.054 408 S HN 0.543 nan 8.310 nan 0.000 0.516 409 I N 2.881 123.155 120.570 -0.493 0.000 2.406 409 I HA 0.081 4.235 4.170 -0.027 0.000 0.293 409 I C 0.568 176.520 176.117 -0.275 0.000 1.101 409 I CA -0.279 60.761 61.300 -0.432 0.000 1.334 409 I CB -0.578 37.014 38.000 -0.681 0.000 1.421 409 I HN 0.636 nan 8.210 nan 0.000 0.513 410 D N 5.141 125.447 120.400 -0.155 0.000 2.533 410 D HA 0.236 4.860 4.640 -0.027 0.000 0.236 410 D C 1.289 177.548 176.300 -0.069 0.000 1.137 410 D CA 1.668 55.611 54.000 -0.095 0.000 0.867 410 D CB 0.677 41.439 40.800 -0.063 0.000 1.170 410 D HN 0.861 nan 8.370 nan 0.000 0.474 411 G N 2.443 111.216 108.800 -0.045 0.000 2.225 411 G HA2 -0.268 3.676 3.960 -0.027 0.000 0.254 411 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.254 411 G C 0.860 175.764 174.900 0.006 0.000 0.988 411 G CA 0.579 45.670 45.100 -0.015 0.000 0.625 411 G HN 0.911 nan 8.290 nan 0.000 0.527 412 A N -0.503 122.308 122.820 -0.015 0.000 2.259 412 A HA 0.626 4.930 4.320 -0.027 0.000 0.213 412 A C 2.526 180.182 177.584 0.120 0.000 1.209 412 A CA 1.795 53.877 52.037 0.074 0.000 0.910 412 A CB -0.104 18.973 19.000 0.127 0.000 0.946 412 A HN 2.345 nan 8.150 nan 0.000 0.497 413 G N -0.708 108.090 108.800 -0.004 0.000 2.148 413 G HA2 -0.263 3.681 3.960 -0.027 0.000 0.254 413 G HA3 -0.263 3.681 3.960 -0.027 0.000 0.254 413 G C 0.052 175.020 174.900 0.114 0.000 0.981 413 G CA 0.646 45.772 45.100 0.043 0.000 0.670 413 G HN 1.449 nan 8.290 nan 0.000 0.528 414 F N -0.864 119.098 119.950 0.019 0.000 2.522 414 F HA 0.839 5.351 4.527 -0.026 0.000 0.324 414 F C -0.002 175.813 175.800 0.024 0.000 1.077 414 F CA -2.239 55.774 58.000 0.022 0.000 0.944 414 F CB 1.128 40.138 39.000 0.017 0.000 1.175 414 F HN -0.017 nan 8.300 nan 0.000 0.468 415 L N 3.812 125.148 121.223 0.188 0.000 2.397 415 L HA 0.300 4.624 4.340 -0.027 0.000 0.271 415 L C -0.065 176.922 176.870 0.194 0.000 1.148 415 L CA -0.465 54.440 54.840 0.109 0.000 0.825 415 L CB 0.883 43.024 42.059 0.137 0.000 1.117 415 L HN 0.640 nan 8.230 nan 0.000 0.456 416 L N 2.791 124.066 121.223 0.086 0.000 2.397 416 L HA 0.135 4.460 4.340 -0.027 0.000 0.271 416 L C 0.415 177.344 176.870 0.099 0.000 1.148 416 L CA -0.463 54.452 54.840 0.124 0.000 0.825 416 L CB 0.680 42.774 42.059 0.058 0.000 1.117 416 L HN 0.705 nan 8.230 nan 0.000 0.456 417 N N 1.090 119.847 118.700 0.095 0.000 2.416 417 N HA -0.032 4.692 4.740 -0.027 0.000 0.246 417 N C -0.138 175.408 175.510 0.060 0.000 1.260 417 N CA -0.452 52.634 53.050 0.060 0.000 0.897 417 N CB 0.269 38.784 38.487 0.046 0.000 1.110 417 N HN 0.595 nan 8.380 nan 0.000 0.439 418 N N -0.154 118.578 118.700 0.053 0.000 2.671 418 N HA 0.085 4.809 4.740 -0.027 0.000 0.303 418 N C -0.175 175.370 175.510 0.059 0.000 1.351 418 N CA -0.339 52.744 53.050 0.056 0.000 0.991 418 N CB 0.761 39.276 38.487 0.047 0.000 1.307 418 N HN 0.685 nan 8.380 nan 0.000 0.512 419 E N 0.332 120.564 120.200 0.053 0.000 2.338 419 E HA 0.049 4.383 4.350 -0.027 0.000 0.197 419 E C 1.415 178.038 176.600 0.039 0.000 1.007 419 E CA 0.724 57.142 56.400 0.030 0.000 0.849 419 E CB -0.022 29.681 29.700 0.004 0.000 0.774 419 E HN 0.313 nan 8.360 nan 0.000 0.506 420 M N -0.072 119.597 119.600 0.115 0.000 2.267 420 M HA -0.149 4.315 4.480 -0.027 0.000 0.263 420 M C 1.447 177.884 176.300 0.228 0.000 1.063 420 M CA 1.253 56.699 55.300 0.243 0.000 1.090 420 M CB -0.790 31.942 32.600 0.221 0.000 1.392 420 M HN 0.065 nan 8.290 nan 0.000 0.422 421 D N 0.449 120.923 120.400 0.123 0.000 2.371 421 D HA -0.123 4.501 4.640 -0.027 0.000 0.221 421 D C 1.036 177.395 176.300 0.098 0.000 0.986 421 D CA 0.678 54.738 54.000 0.100 0.000 0.899 421 D CB 0.132 40.958 40.800 0.043 0.000 0.902 421 D HN 0.165 nan 8.370 nan 0.000 0.530 422 D N -0.876 119.557 120.400 0.055 0.000 2.347 422 D HA -0.001 4.623 4.640 -0.027 0.000 0.213 422 D C 0.107 176.378 176.300 -0.048 0.000 0.985 422 D CA 0.166 54.168 54.000 0.003 0.000 0.879 422 D CB 0.013 40.771 40.800 -0.070 0.000 0.919 422 D HN 0.190 nan 8.370 nan 0.000 0.526 423 F N 0.632 120.616 119.950 0.057 0.000 2.440 423 F HA 0.091 4.603 4.527 -0.024 0.000 0.323 423 F C 1.363 177.193 175.800 0.050 0.000 1.192 423 F CA -0.479 57.550 58.000 0.048 0.000 1.252 423 F CB 0.481 39.503 39.000 0.038 0.000 1.214 423 F HN -0.381 nan 8.300 nan 0.000 0.578 424 S N 2.600 118.481 115.700 0.301 0.000 2.422 424 S HA 0.252 4.706 4.470 -0.027 0.000 0.283 424 S C 1.038 175.721 174.600 0.137 0.000 1.163 424 S CA -0.693 57.614 58.200 0.177 0.000 1.054 424 S CB -0.378 62.905 63.200 0.140 0.000 0.967 424 S HN 0.561 nan 8.310 nan 0.000 0.499 425 I N 2.197 122.830 120.570 0.104 0.000 3.419 425 I HA 0.445 4.599 4.170 -0.027 0.000 0.286 425 I C 0.428 176.564 176.117 0.031 0.000 1.268 425 I CA 0.069 61.404 61.300 0.058 0.000 1.414 425 I CB -0.040 37.995 38.000 0.059 0.000 1.074 425 I HN 0.455 nan 8.210 nan 0.000 0.457 426 K N 1.727 122.151 120.400 0.041 0.000 2.569 426 K HA 0.466 4.770 4.320 -0.027 0.000 0.259 426 K C -2.993 173.632 176.600 0.042 0.000 0.932 426 K CA -1.532 54.774 56.287 0.031 0.000 0.833 426 K CB 2.029 34.543 32.500 0.023 0.000 1.340 426 K HN -0.265 nan 8.250 nan 0.000 0.429 427 P HA 0.071 nan 4.420 nan 0.000 0.264 427 P C 0.371 177.700 177.300 0.050 0.000 1.193 427 P CA 1.265 64.395 63.100 0.049 0.000 0.763 427 P CB 0.741 32.466 31.700 0.042 0.000 0.810 428 G N 2.280 111.118 108.800 0.065 0.000 2.184 428 G HA2 -0.289 3.656 3.960 -0.027 0.000 0.264 428 G HA3 -0.289 3.656 3.960 -0.027 0.000 0.264 428 G C 0.400 175.325 174.900 0.042 0.000 0.975 428 G CA -0.184 44.951 45.100 0.059 0.000 0.642 428 G HN 0.731 nan 8.290 nan 0.000 0.536 429 N N 1.525 120.251 118.700 0.043 0.000 2.442 429 N HA 0.343 5.067 4.740 -0.027 0.000 0.265 429 N C -2.519 173.015 175.510 0.040 0.000 1.138 429 N CA -1.038 52.032 53.050 0.033 0.000 0.956 429 N CB 1.139 39.645 38.487 0.032 0.000 1.067 429 N HN 0.102 nan 8.380 nan 0.000 0.474 430 P HA 0.110 nan 4.420 nan 0.000 0.276 430 P C -0.424 176.889 177.300 0.021 0.000 1.230 430 P CA -0.400 62.718 63.100 0.029 0.000 0.776 430 P CB 0.602 32.306 31.700 0.008 0.000 0.888 431 N N 3.284 122.003 118.700 0.032 0.000 2.514 431 N HA 0.123 4.847 4.740 -0.027 0.000 0.299 431 N C 1.135 176.589 175.510 -0.093 0.000 1.292 431 N CA -0.439 52.608 53.050 -0.003 0.000 0.963 431 N CB -0.439 38.072 38.487 0.041 0.000 1.124 431 N HN 0.169 nan 8.380 nan 0.000 0.580 432 L N -1.435 119.647 121.223 -0.235 0.000 2.129 432 L HA -0.179 4.145 4.340 -0.027 0.000 0.212 432 L C 0.814 177.325 176.870 -0.598 0.000 1.087 432 L CA 1.527 56.077 54.840 -0.483 0.000 0.757 432 L CB -0.439 41.183 42.059 -0.728 0.000 0.896 432 L HN 0.507 nan 8.230 nan 0.000 0.434 433 Y N -1.135 119.183 120.300 0.029 0.000 2.555 433 Y HA 0.342 4.878 4.550 -0.023 0.000 0.259 433 Y C 1.615 177.548 175.900 0.055 0.000 1.179 433 Y CA 0.062 58.182 58.100 0.034 0.000 1.230 433 Y CB 0.078 38.556 38.460 0.029 0.000 1.146 433 Y HN 0.143 nan 8.280 nan 0.000 0.526 434 G N 0.692 109.550 108.800 0.098 0.000 2.153 434 G HA2 -0.298 3.646 3.960 -0.027 0.000 0.252 434 G HA3 -0.298 3.646 3.960 -0.027 0.000 0.252 434 G C -0.069 174.904 174.900 0.121 0.000 0.994 434 G CA 0.016 45.169 45.100 0.088 0.000 0.698 434 G HN 0.306 nan 8.290 nan 0.000 0.521 435 L N 0.180 121.498 121.223 0.158 0.000 2.350 435 L HA 0.697 5.021 4.340 -0.027 0.000 0.275 435 L C 0.981 177.940 176.870 0.149 0.000 1.099 435 L CA -0.866 54.080 54.840 0.177 0.000 0.808 435 L CB 1.497 43.670 42.059 0.191 0.000 1.149 435 L HN 0.271 nan 8.230 nan 0.000 0.442 436 V N -0.587 119.435 119.914 0.180 0.000 3.126 436 V HA 1.088 5.192 4.120 -0.027 0.000 0.314 436 V C -0.142 176.054 176.094 0.169 0.000 1.138 436 V CA -0.253 62.144 62.300 0.162 0.000 1.034 436 V CB 1.628 33.548 31.823 0.161 0.000 1.075 436 V HN 0.841 nan 8.190 nan 0.000 0.442 437 G N -0.945 107.939 108.800 0.140 0.000 2.619 437 G HA2 0.822 4.766 3.960 -0.027 0.000 0.305 437 G HA3 0.822 4.766 3.960 -0.027 0.000 0.305 437 G C -0.385 174.577 174.900 0.104 0.000 1.330 437 G CA 0.073 45.247 45.100 0.123 0.000 0.789 437 G HN 1.473 nan 8.290 nan 0.000 0.487 438 G N -1.277 107.575 108.800 0.088 0.000 3.420 438 G HA2 0.417 4.361 3.960 -0.027 0.000 0.183 438 G HA3 0.417 4.361 3.960 -0.027 0.000 0.183 438 G C 0.065 175.002 174.900 0.062 0.000 1.315 438 G CA 0.795 45.937 45.100 0.069 0.000 0.958 438 G HN 0.391 nan 8.290 nan 0.000 0.745 439 D N 0.926 121.356 120.400 0.050 0.000 2.103 439 D HA 0.035 4.659 4.640 -0.027 0.000 0.199 439 D C 2.704 179.037 176.300 0.054 0.000 0.978 439 D CA 1.380 55.406 54.000 0.042 0.000 0.829 439 D CB -0.408 40.411 40.800 0.031 0.000 0.981 439 D HN 0.293 nan 8.370 nan 0.000 0.464 440 A N 0.918 123.772 122.820 0.057 0.000 1.908 440 A HA -0.197 4.107 4.320 -0.027 0.000 0.218 440 A C 1.835 179.477 177.584 0.098 0.000 1.181 440 A CA 1.677 53.752 52.037 0.062 0.000 0.627 440 A CB -0.437 18.591 19.000 0.048 0.000 0.818 440 A HN 0.166 nan 8.150 nan 0.000 0.445 441 N N -0.671 118.102 118.700 0.121 0.000 2.321 441 N HA 0.399 5.123 4.740 -0.027 0.000 0.242 441 N C -0.065 175.610 175.510 0.274 0.000 1.141 441 N CA 0.467 53.636 53.050 0.199 0.000 0.864 441 N CB -0.119 38.460 38.487 0.153 0.000 1.100 441 N HN 0.426 nan 8.380 nan 0.000 0.510 442 A N 0.254 123.166 122.820 0.153 0.000 2.366 442 A HA 0.342 4.646 4.320 -0.027 0.000 0.249 442 A C 0.339 177.864 177.584 -0.097 0.000 1.084 442 A CA -0.401 51.671 52.037 0.057 0.000 0.794 442 A CB 0.069 19.075 19.000 0.009 0.000 1.034 442 A HN 0.398 nan 8.150 nan 0.000 0.491 443 I N 1.196 121.525 120.570 -0.402 0.000 2.618 443 I HA 0.103 4.257 4.170 -0.027 0.000 0.284 443 I C 0.376 176.244 176.117 -0.415 0.000 1.146 443 I CA 0.914 61.683 61.300 -0.884 0.000 1.425 443 I CB 0.187 37.741 38.000 -0.743 0.000 1.383 443 I HN 0.668 nan 8.210 nan 0.000 0.562 444 E N 4.553 124.542 120.200 -0.351 0.000 2.340 444 E HA 0.598 4.932 4.350 -0.027 0.000 0.273 444 E C -0.872 175.664 176.600 -0.106 0.000 0.891 444 E CA -1.161 55.149 56.400 -0.150 0.000 0.757 444 E CB 1.820 31.488 29.700 -0.052 0.000 1.231 444 E HN 0.666 nan 8.360 nan 0.000 0.439 445 A N 2.100 124.883 122.820 -0.061 0.000 2.565 445 A HA 0.015 4.319 4.320 -0.027 0.000 0.237 445 A C 0.376 177.974 177.584 0.022 0.000 1.053 445 A CA 1.012 53.037 52.037 -0.019 0.000 0.755 445 A CB -0.630 18.363 19.000 -0.011 0.000 0.980 445 A HN 0.987 nan 8.150 nan 0.000 0.506 446 N N -1.142 117.590 118.700 0.053 0.000 2.961 446 N HA -0.213 4.511 4.740 -0.027 0.000 0.223 446 N C 0.275 175.849 175.510 0.106 0.000 0.866 446 N CA 1.717 54.811 53.050 0.072 0.000 1.030 446 N CB -1.173 37.342 38.487 0.047 0.000 1.037 446 N HN 0.867 nan 8.380 nan 0.000 0.608 447 K N 1.847 122.335 120.400 0.146 0.000 2.295 447 K HA 0.218 4.522 4.320 -0.027 0.000 0.270 447 K C -0.373 176.414 176.600 0.312 0.000 1.011 447 K CA -0.113 56.303 56.287 0.215 0.000 0.953 447 K CB 0.549 33.193 32.500 0.241 0.000 0.956 447 K HN 0.091 nan 8.250 nan 0.000 0.477 448 R N 4.010 124.613 120.500 0.171 0.000 2.254 448 R HA 0.262 4.586 4.340 -0.027 0.000 0.318 448 R C -2.158 174.019 176.300 -0.206 0.000 1.031 448 R CA -1.907 54.206 56.100 0.022 0.000 0.905 448 R CB 0.866 31.163 30.300 -0.005 0.000 1.050 448 R HN 0.535 nan 8.270 nan 0.000 0.456 449 P HA -0.041 nan 4.420 nan 0.000 0.271 449 P C -0.431 176.593 177.300 -0.461 0.000 1.216 449 P CA -0.487 61.876 63.100 -1.228 0.000 0.776 449 P CB 0.630 31.517 31.700 -1.356 0.000 0.881 450 L N 2.446 123.490 121.223 -0.299 0.000 2.578 450 L HA 0.083 4.407 4.340 -0.027 0.000 0.279 450 L C 0.599 177.404 176.870 -0.108 0.000 1.227 450 L CA 1.084 55.849 54.840 -0.125 0.000 0.900 450 L CB -0.064 41.970 42.059 -0.042 0.000 1.144 450 L HN 0.417 nan 8.230 nan 0.000 0.496 451 S N 2.000 117.654 115.700 -0.076 0.000 2.664 451 S HA 0.564 5.018 4.470 -0.027 0.000 0.304 451 S C 0.602 175.170 174.600 -0.053 0.000 1.099 451 S CA -0.276 57.885 58.200 -0.066 0.000 1.003 451 S CB 1.690 64.853 63.200 -0.062 0.000 1.092 451 S HN 0.720 nan 8.310 nan 0.000 0.525 452 S N 1.554 117.212 115.700 -0.070 0.000 2.559 452 S HA 0.298 4.753 4.470 -0.027 0.000 0.226 452 S C 0.265 174.820 174.600 -0.075 0.000 1.000 452 S CA -0.306 57.853 58.200 -0.069 0.000 0.948 452 S CB -0.132 63.014 63.200 -0.090 0.000 0.870 452 S HN 0.657 nan 8.310 nan 0.000 0.497 453 M N 2.040 121.599 119.600 -0.069 0.000 2.252 453 M HA 0.082 4.546 4.480 -0.027 0.000 0.348 453 M C -0.121 176.149 176.300 -0.049 0.000 1.334 453 M CA 0.582 55.849 55.300 -0.056 0.000 1.071 453 M CB 0.279 32.862 32.600 -0.029 0.000 1.763 453 M HN -0.060 nan 8.290 nan 0.000 0.452 454 S N 3.595 119.256 115.700 -0.065 0.000 2.422 454 S HA 0.275 4.729 4.470 -0.027 0.000 0.226 454 S C -2.402 172.145 174.600 -0.089 0.000 1.242 454 S CA -1.072 57.086 58.200 -0.071 0.000 1.231 454 S CB -0.014 63.136 63.200 -0.083 0.000 1.067 454 S HN 0.485 nan 8.310 nan 0.000 0.462 455 P HA 0.213 nan 4.420 nan 0.000 0.267 455 P C -0.467 176.829 177.300 -0.008 0.000 1.209 455 P CA 0.332 63.445 63.100 0.022 0.000 0.763 455 P CB 0.695 32.456 31.700 0.102 0.000 0.816 456 T N 3.867 118.408 114.554 -0.022 0.000 2.909 456 T HA 0.612 4.946 4.350 -0.027 0.000 0.299 456 T C -0.099 174.607 174.700 0.010 0.000 1.073 456 T CA -0.385 61.705 62.100 -0.017 0.000 0.999 456 T CB 1.117 69.958 68.868 -0.044 0.000 1.098 456 T HN 0.220 nan 8.240 nan 0.000 0.477 457 I N 2.026 122.609 120.570 0.021 0.000 2.466 457 I HA 0.490 4.644 4.170 -0.027 0.000 0.289 457 I C -0.756 175.391 176.117 0.050 0.000 1.026 457 I CA -1.089 60.235 61.300 0.039 0.000 1.078 457 I CB 2.061 40.088 38.000 0.045 0.000 1.249 457 I HN 0.262 nan 8.210 nan 0.000 0.429 458 V N 6.875 126.836 119.914 0.077 0.000 2.435 458 V HA 0.456 4.560 4.120 -0.027 0.000 0.290 458 V C 0.080 176.276 176.094 0.169 0.000 1.030 458 V CA -0.571 61.804 62.300 0.124 0.000 0.881 458 V CB 1.675 33.609 31.823 0.184 0.000 0.983 458 V HN 0.465 nan 8.190 nan 0.000 0.445 459 L N 4.361 125.652 121.223 0.114 0.000 2.322 459 L HA 0.655 4.979 4.340 -0.027 0.000 0.279 459 L C -0.131 176.755 176.870 0.027 0.000 1.036 459 L CA -0.619 54.277 54.840 0.092 0.000 0.807 459 L CB 1.664 43.751 42.059 0.048 0.000 1.226 459 L HN 0.584 nan 8.230 nan 0.000 0.433 460 K N 2.995 123.390 120.400 -0.009 0.000 2.463 460 K HA 0.270 4.574 4.320 -0.027 0.000 0.255 460 K C -0.490 176.059 176.600 -0.084 0.000 0.942 460 K CA -0.516 55.679 56.287 -0.154 0.000 0.814 460 K CB 0.828 33.073 32.500 -0.425 0.000 1.122 460 K HN 0.644 nan 8.250 nan 0.000 0.425 461 N N 3.779 122.433 118.700 -0.077 0.000 2.735 461 N HA -0.221 4.503 4.740 -0.027 0.000 0.248 461 N C -0.930 174.569 175.510 -0.019 0.000 1.083 461 N CA 1.257 54.279 53.050 -0.046 0.000 0.703 461 N CB -1.160 37.297 38.487 -0.050 0.000 1.005 461 N HN 0.924 nan 8.380 nan 0.000 0.550 462 N N -2.308 116.386 118.700 -0.009 0.000 2.800 462 N HA -0.187 4.537 4.740 -0.027 0.000 0.250 462 N C -0.529 174.996 175.510 0.025 0.000 1.078 462 N CA 1.323 54.378 53.050 0.009 0.000 0.804 462 N CB -0.804 37.687 38.487 0.007 0.000 1.135 462 N HN 0.629 nan 8.380 nan 0.000 0.565 463 K N 0.297 120.714 120.400 0.029 0.000 2.208 463 K HA 0.516 4.820 4.320 -0.027 0.000 0.247 463 K C 0.169 176.819 176.600 0.083 0.000 0.953 463 K CA -0.850 55.466 56.287 0.049 0.000 0.837 463 K CB 2.239 34.761 32.500 0.036 0.000 1.131 463 K HN -0.185 nan 8.250 nan 0.000 0.431 464 V N 3.602 123.569 119.914 0.089 0.000 2.557 464 V HA -0.103 4.001 4.120 -0.027 0.000 0.301 464 V C 0.532 176.721 176.094 0.158 0.000 1.026 464 V CA 0.852 63.220 62.300 0.113 0.000 1.137 464 V CB -0.242 31.646 31.823 0.108 0.000 0.917 464 V HN 0.749 nan 8.190 nan 0.000 0.484 465 F N 5.612 125.562 119.950 0.000 0.000 2.537 465 F HA 0.470 4.987 4.527 -0.018 0.000 0.275 465 F C 0.424 176.230 175.800 0.010 0.000 0.947 465 F CA 0.379 58.374 58.000 -0.008 0.000 1.238 465 F CB 0.501 39.493 39.000 -0.013 0.000 1.071 465 F HN 0.237 nan 8.300 nan 0.000 0.749 466 L N 1.554 122.728 121.223 -0.081 0.000 2.381 466 L HA 0.621 4.945 4.340 -0.027 0.000 0.268 466 L C -1.357 175.504 176.870 -0.014 0.000 0.997 466 L CA -1.168 53.582 54.840 -0.151 0.000 0.818 466 L CB 2.289 44.251 42.059 -0.161 0.000 1.310 466 L HN -0.358 nan 8.230 nan 0.000 0.416 467 V N 2.997 122.909 119.914 -0.003 0.000 2.444 467 V HA 0.666 4.770 4.120 -0.027 0.000 0.294 467 V C -0.527 175.595 176.094 0.047 0.000 1.022 467 V CA -0.624 61.704 62.300 0.047 0.000 0.850 467 V CB 2.229 34.102 31.823 0.083 0.000 0.992 467 V HN 0.498 nan 8.190 nan 0.000 0.426 468 V N 3.608 123.535 119.914 0.022 0.000 3.048 468 V HA 1.049 5.153 4.120 -0.027 0.000 0.303 468 V C -0.157 175.724 176.094 -0.355 0.000 1.214 468 V CA 0.649 62.897 62.300 -0.086 0.000 0.984 468 V CB 2.239 34.008 31.823 -0.090 0.000 1.054 468 V HN 1.231 nan 8.190 nan 0.000 0.430 469 G N 2.410 110.771 108.800 -0.731 0.000 2.441 469 G HA2 0.659 4.603 3.960 -0.027 0.000 0.294 469 G HA3 0.659 4.603 3.960 -0.027 0.000 0.294 469 G C -1.331 173.149 174.900 -0.700 0.000 1.393 469 G CA 0.208 44.649 45.100 -1.099 0.000 0.796 469 G HN 1.480 nan 8.290 nan 0.000 0.494 470 S N -0.264 115.206 115.700 -0.384 0.000 2.565 470 S HA 0.818 5.272 4.470 -0.027 0.000 0.274 470 S C -2.991 171.572 174.600 -0.061 0.000 1.144 470 S CA -0.613 57.510 58.200 -0.127 0.000 0.849 470 S CB 2.349 65.472 63.200 -0.128 0.000 1.103 470 S HN 0.588 nan 8.310 nan 0.000 0.455 471 P HA 0.612 nan 4.420 nan 0.000 0.293 471 P C 0.394 177.632 177.300 -0.104 0.000 1.304 471 P CA 0.357 63.426 63.100 -0.051 0.000 0.767 471 P CB 0.736 32.426 31.700 -0.016 0.000 1.247 472 G N -2.972 105.738 108.800 -0.150 0.000 2.321 472 G HA2 0.205 4.149 3.960 -0.027 0.000 0.174 472 G HA3 0.205 4.149 3.960 -0.027 0.000 0.174 472 G C 0.593 175.280 174.900 -0.356 0.000 1.008 472 G CA 0.464 45.448 45.100 -0.193 0.000 0.739 472 G HN 0.862 nan 8.290 nan 0.000 0.502 473 G N 0.660 109.118 108.800 -0.569 0.000 2.622 473 G HA2 -0.136 3.808 3.960 -0.027 0.000 0.307 473 G HA3 -0.136 3.808 3.960 -0.027 0.000 0.307 473 G C 1.845 176.428 174.900 -0.529 0.000 1.226 473 G CA 2.618 47.064 45.100 -1.089 0.000 0.997 473 G HN 1.966 nan 8.290 nan 0.000 0.551 474 S N 0.115 115.596 115.700 -0.365 0.000 2.440 474 S HA -0.107 4.347 4.470 -0.027 0.000 0.238 474 S C 2.071 176.633 174.600 -0.063 0.000 1.010 474 S CA 2.027 60.192 58.200 -0.058 0.000 0.972 474 S CB -0.146 63.142 63.200 0.146 0.000 0.774 474 S HN 0.690 nan 8.310 nan 0.000 0.501 475 R N 0.695 121.036 120.500 -0.265 0.000 2.299 475 R HA 0.418 4.743 4.340 -0.027 0.000 0.197 475 R C 1.855 178.037 176.300 -0.196 0.000 0.971 475 R CA 0.424 56.285 56.100 -0.399 0.000 1.030 475 R CB -0.653 29.343 30.300 -0.505 0.000 0.932 475 R HN 0.488 nan 8.270 nan 0.000 0.477 476 I N 0.236 120.706 120.570 -0.166 0.000 2.127 476 I HA -0.327 3.827 4.170 -0.027 0.000 0.241 476 I C 1.835 177.893 176.117 -0.097 0.000 1.075 476 I CA 1.587 62.806 61.300 -0.136 0.000 1.334 476 I CB -0.248 37.670 38.000 -0.137 0.000 1.040 476 I HN 0.110 nan 8.210 nan 0.000 0.405 477 I N 0.549 121.083 120.570 -0.059 0.000 2.163 477 I HA -0.306 3.848 4.170 -0.027 0.000 0.243 477 I C 2.754 178.850 176.117 -0.035 0.000 1.085 477 I CA 2.108 63.385 61.300 -0.037 0.000 1.347 477 I CB -0.796 37.202 38.000 -0.004 0.000 1.044 477 I HN 0.420 nan 8.210 nan 0.000 0.408 478 T N -2.940 111.613 114.554 -0.001 0.000 2.857 478 T HA -0.098 4.236 4.350 -0.027 0.000 0.266 478 T C 1.844 176.480 174.700 -0.108 0.000 1.048 478 T CA 1.542 63.625 62.100 -0.027 0.000 1.139 478 T CB -0.696 68.232 68.868 0.101 0.000 0.874 478 T HN 0.188 nan 8.240 nan 0.000 0.455 479 T N 1.952 116.443 114.554 -0.106 0.000 2.708 479 T HA -0.055 4.280 4.350 -0.027 0.000 0.266 479 T C 2.103 176.735 174.700 -0.113 0.000 1.037 479 T CA 1.457 63.483 62.100 -0.123 0.000 1.146 479 T CB -0.612 68.184 68.868 -0.120 0.000 0.865 479 T HN 0.249 nan 8.240 nan 0.000 0.435 480 V N 2.407 122.254 119.914 -0.110 0.000 2.343 480 V HA -0.138 3.966 4.120 -0.027 0.000 0.247 480 V C 2.470 178.512 176.094 -0.086 0.000 1.051 480 V CA 1.769 64.003 62.300 -0.110 0.000 1.036 480 V CB -0.855 30.892 31.823 -0.126 0.000 0.654 480 V HN 0.529 nan 8.190 nan 0.000 0.451 481 L N -0.768 120.408 121.223 -0.078 0.000 2.141 481 L HA -0.115 4.209 4.340 -0.027 0.000 0.209 481 L C 2.211 179.042 176.870 -0.066 0.000 1.094 481 L CA 1.681 56.484 54.840 -0.062 0.000 0.763 481 L CB -1.117 40.913 42.059 -0.049 0.000 0.908 481 L HN 0.219 nan 8.230 nan 0.000 0.437 482 Q N 0.208 119.949 119.800 -0.098 0.000 2.079 482 Q HA -0.113 4.212 4.340 -0.027 0.000 0.200 482 Q C 2.360 178.338 176.000 -0.037 0.000 0.974 482 Q CA 1.864 57.614 55.803 -0.089 0.000 0.840 482 Q CB -0.262 28.369 28.738 -0.178 0.000 0.898 482 Q HN 0.532 nan 8.270 nan 0.000 0.430 483 V N 0.963 120.848 119.914 -0.050 0.000 2.343 483 V HA -0.274 3.830 4.120 -0.027 0.000 0.247 483 V C 2.109 178.189 176.094 -0.024 0.000 1.051 483 V CA 1.617 63.898 62.300 -0.032 0.000 1.036 483 V CB -0.450 31.343 31.823 -0.050 0.000 0.654 483 V HN 0.354 nan 8.190 nan 0.000 0.451 484 I N -0.044 120.507 120.570 -0.032 0.000 2.179 484 I HA -0.257 3.897 4.170 -0.027 0.000 0.242 484 I C 2.745 178.849 176.117 -0.022 0.000 1.088 484 I CA 1.897 63.188 61.300 -0.015 0.000 1.357 484 I CB -0.501 37.490 38.000 -0.015 0.000 1.051 484 I HN 0.335 nan 8.210 nan 0.000 0.409 485 S N 1.068 116.739 115.700 -0.047 0.000 2.370 485 S HA -0.208 4.246 4.470 -0.027 0.000 0.226 485 S C 1.899 176.399 174.600 -0.167 0.000 1.033 485 S CA 1.844 59.975 58.200 -0.116 0.000 1.011 485 S CB -0.339 62.811 63.200 -0.084 0.000 0.852 485 S HN 0.398 nan 8.310 nan 0.000 0.457 486 N N 1.024 119.720 118.700 -0.007 0.000 2.104 486 N HA -0.067 4.657 4.740 -0.027 0.000 0.190 486 N C 1.766 177.315 175.510 0.065 0.000 1.024 486 N CA 1.439 54.567 53.050 0.130 0.000 0.853 486 N CB -0.858 37.719 38.487 0.151 0.000 1.008 486 N HN 0.315 nan 8.380 nan 0.000 0.424 487 V N 1.339 121.270 119.914 0.028 0.000 2.270 487 V HA -0.137 3.967 4.120 -0.027 0.000 0.245 487 V C 2.243 178.370 176.094 0.054 0.000 1.043 487 V CA 1.301 63.634 62.300 0.055 0.000 1.014 487 V CB -0.334 31.529 31.823 0.066 0.000 0.645 487 V HN 0.195 nan 8.190 nan 0.000 0.447 488 I N -0.186 120.389 120.570 0.009 0.000 2.277 488 I HA -0.132 4.022 4.170 -0.027 0.000 0.243 488 I C 2.202 178.250 176.117 -0.115 0.000 1.094 488 I CA 1.340 62.627 61.300 -0.022 0.000 1.393 488 I CB -0.395 37.592 38.000 -0.022 0.000 1.078 488 I HN 0.312 nan 8.210 nan 0.000 0.417 489 D N 0.133 120.366 120.400 -0.278 0.000 2.162 489 D HA -0.120 4.504 4.640 -0.027 0.000 0.203 489 D C 1.490 177.578 176.300 -0.355 0.000 0.967 489 D CA 1.536 55.265 54.000 -0.453 0.000 0.840 489 D CB 0.076 40.353 40.800 -0.872 0.000 0.972 489 D HN 0.367 nan 8.370 nan 0.000 0.482 490 Y N -0.145 120.172 120.300 0.029 0.000 2.481 490 Y HA 0.229 4.769 4.550 -0.015 0.000 0.247 490 Y C 0.225 176.137 175.900 0.020 0.000 1.151 490 Y CA -0.793 57.321 58.100 0.024 0.000 1.238 490 Y CB -0.637 37.838 38.460 0.025 0.000 1.179 490 Y HN -0.132 nan 8.280 nan 0.000 0.524 491 N N -0.020 118.747 118.700 0.113 0.000 2.725 491 N HA -0.199 4.525 4.740 -0.027 0.000 0.249 491 N C -0.496 175.059 175.510 0.075 0.000 1.103 491 N CA 0.142 53.242 53.050 0.082 0.000 0.707 491 N CB -0.962 37.564 38.487 0.064 0.000 1.043 491 N HN 0.254 nan 8.380 nan 0.000 0.553 492 M N 0.959 120.613 119.600 0.090 0.000 2.243 492 M HA 0.092 4.556 4.480 -0.027 0.000 0.341 492 M C 1.002 177.307 176.300 0.008 0.000 1.130 492 M CA -0.214 55.118 55.300 0.053 0.000 1.162 492 M CB 0.389 33.033 32.600 0.072 0.000 1.497 492 M HN 0.211 nan 8.290 nan 0.000 0.456 493 N N 1.421 120.102 118.700 -0.032 0.000 2.317 493 N HA 0.048 4.772 4.740 -0.027 0.000 0.245 493 N C 0.413 175.875 175.510 -0.079 0.000 1.294 493 N CA -0.413 52.582 53.050 -0.092 0.000 0.924 493 N CB 0.481 38.879 38.487 -0.149 0.000 1.186 493 N HN 0.645 nan 8.380 nan 0.000 0.495 494 I N -0.445 120.058 120.570 -0.112 0.000 2.286 494 I HA -0.191 3.963 4.170 -0.027 0.000 0.248 494 I C 2.184 178.280 176.117 -0.035 0.000 1.115 494 I CA 1.343 62.597 61.300 -0.075 0.000 1.392 494 I CB -0.839 37.113 38.000 -0.079 0.000 1.065 494 I HN 0.747 nan 8.210 nan 0.000 0.418 495 S N -0.006 115.676 115.700 -0.029 0.000 2.356 495 S HA -0.223 4.231 4.470 -0.027 0.000 0.223 495 S C 1.986 176.584 174.600 -0.004 0.000 1.032 495 S CA 1.755 59.951 58.200 -0.007 0.000 1.005 495 S CB -0.326 62.873 63.200 -0.002 0.000 0.867 495 S HN 0.597 nan 8.310 nan 0.000 0.449 496 E N 0.707 120.901 120.200 -0.010 0.000 2.077 496 E HA -0.076 4.258 4.350 -0.027 0.000 0.193 496 E C 2.386 178.995 176.600 0.015 0.000 0.989 496 E CA 1.064 57.466 56.400 0.004 0.000 0.800 496 E CB -0.318 29.384 29.700 0.004 0.000 0.746 496 E HN 0.615 nan 8.360 nan 0.000 0.452 497 A N 0.772 123.598 122.820 0.011 0.000 1.933 497 A HA -0.136 4.168 4.320 -0.027 0.000 0.218 497 A C 2.442 180.031 177.584 0.008 0.000 1.175 497 A CA 1.131 53.180 52.037 0.020 0.000 0.628 497 A CB -0.449 18.553 19.000 0.004 0.000 0.814 497 A HN 0.122 nan 8.150 nan 0.000 0.444 498 V N -0.494 119.420 119.914 -0.001 0.000 2.407 498 V HA -0.140 3.964 4.120 -0.027 0.000 0.245 498 V C 2.705 178.803 176.094 0.006 0.000 1.041 498 V CA 2.109 64.407 62.300 -0.003 0.000 1.040 498 V CB -0.506 31.317 31.823 -0.001 0.000 0.671 498 V HN 0.539 nan 8.190 nan 0.000 0.455 499 S N 0.148 115.855 115.700 0.012 0.000 2.383 499 S HA 0.080 4.534 4.470 -0.027 0.000 0.227 499 S C 1.279 175.893 174.600 0.024 0.000 1.026 499 S CA 0.601 58.812 58.200 0.019 0.000 0.981 499 S CB -0.389 62.822 63.200 0.018 0.000 0.818 499 S HN 0.602 nan 8.310 nan 0.000 0.472 500 A N 3.230 126.065 122.820 0.026 0.000 2.587 500 A HA 0.236 4.540 4.320 -0.027 0.000 0.235 500 A C -2.332 175.275 177.584 0.038 0.000 1.044 500 A CA -0.774 51.284 52.037 0.035 0.000 0.754 500 A CB -0.473 18.554 19.000 0.045 0.000 0.968 500 A HN 0.147 nan 8.150 nan 0.000 0.509 501 P HA 0.182 nan 4.420 nan 0.000 0.267 501 P C -0.276 177.061 177.300 0.060 0.000 1.200 501 P CA 0.345 63.482 63.100 0.061 0.000 0.772 501 P CB 0.451 32.199 31.700 0.081 0.000 0.855 502 R N 1.724 122.245 120.500 0.036 0.000 2.711 502 R HA 0.640 4.964 4.340 -0.027 0.000 0.284 502 R C -0.242 176.087 176.300 0.048 0.000 0.968 502 R CA -0.631 55.450 56.100 -0.033 0.000 0.924 502 R CB 1.004 31.256 30.300 -0.080 0.000 1.162 502 R HN 0.472 nan 8.270 nan 0.000 0.465 503 F N -0.920 119.048 119.950 0.030 0.000 2.613 503 F HA 0.703 5.217 4.527 -0.022 0.000 0.342 503 F C -0.549 175.313 175.800 0.104 0.000 1.066 503 F CA -1.176 56.844 58.000 0.032 0.000 1.002 503 F CB 1.268 40.252 39.000 -0.026 0.000 1.319 503 F HN 0.478 nan 8.300 nan 0.000 0.495 504 H N 1.205 120.396 119.070 0.201 0.000 3.087 504 H HA 0.575 5.113 4.556 -0.029 0.000 0.348 504 H C -1.977 173.446 175.328 0.160 0.000 1.092 504 H CA -0.893 55.208 56.048 0.089 0.000 1.285 504 H CB 1.772 31.549 29.762 0.024 0.000 1.875 504 H HN 0.971 nan 8.280 nan 0.000 0.512 505 M N 4.520 123.887 119.600 -0.388 0.000 2.267 505 M HA 0.285 4.749 4.480 -0.027 0.000 0.289 505 M C -1.272 174.793 176.300 -0.391 0.000 1.043 505 M CA -0.148 54.996 55.300 -0.260 0.000 0.928 505 M CB 1.707 34.323 32.600 0.027 0.000 1.613 505 M HN 0.769 nan 8.290 nan 0.000 0.450 506 Q N 3.641 123.290 119.800 -0.252 0.000 2.110 506 Q HA 0.296 4.620 4.340 -0.027 0.000 0.232 506 Q C 0.170 176.319 176.000 0.249 0.000 0.810 506 Q CA -0.124 55.672 55.803 -0.012 0.000 1.083 506 Q CB 0.002 28.790 28.738 0.084 0.000 1.193 506 Q HN 0.914 nan 8.270 nan 0.000 0.471 507 W N 1.072 122.359 121.300 -0.022 0.000 0.426 507 W HA -0.332 4.312 4.660 -0.027 0.000 0.214 507 W C -1.432 175.101 176.519 0.023 0.000 0.914 507 W CA 1.549 58.900 57.345 0.011 0.000 0.347 507 W CB -1.220 28.249 29.460 0.015 0.000 1.904 507 W HN 0.194 nan 8.180 nan 0.000 1.103 508 L N 2.665 123.760 121.223 -0.212 0.000 2.325 508 L HA 0.461 4.785 4.340 -0.027 0.000 0.281 508 L C -1.693 175.132 176.870 -0.076 0.000 1.004 508 L CA -2.095 52.535 54.840 -0.349 0.000 0.823 508 L CB 1.406 43.084 42.059 -0.635 0.000 1.236 508 L HN -0.226 nan 8.230 nan 0.000 0.415 509 P HA 0.002 nan 4.420 nan 0.000 0.272 509 P C -0.871 176.392 177.300 -0.060 0.000 1.223 509 P CA -0.307 62.747 63.100 -0.076 0.000 0.784 509 P CB 0.965 32.654 31.700 -0.019 0.000 0.923 510 D N 1.771 122.122 120.400 -0.080 0.000 2.508 510 D HA 0.083 4.707 4.640 -0.027 0.000 0.224 510 D C -0.184 176.133 176.300 0.027 0.000 1.171 510 D CA 0.042 54.023 54.000 -0.031 0.000 1.006 510 D CB -0.338 40.425 40.800 -0.062 0.000 1.073 510 D HN 0.426 nan 8.370 nan 0.000 0.513 511 E N 1.185 121.421 120.200 0.060 0.000 2.392 511 E HA 0.354 4.688 4.350 -0.027 0.000 0.279 511 E C -1.454 175.207 176.600 0.101 0.000 0.964 511 E CA -1.154 55.297 56.400 0.085 0.000 0.777 511 E CB 1.138 30.874 29.700 0.060 0.000 1.249 511 E HN 0.076 nan 8.360 nan 0.000 0.449 512 L N 2.197 123.480 121.223 0.100 0.000 2.259 512 L HA 0.391 4.715 4.340 -0.027 0.000 0.288 512 L C -0.257 176.646 176.870 0.054 0.000 1.051 512 L CA -0.256 54.601 54.840 0.028 0.000 0.824 512 L CB 0.773 42.738 42.059 -0.156 0.000 1.206 512 L HN 0.636 nan 8.230 nan 0.000 0.429 513 R N 6.191 126.759 120.500 0.113 0.000 2.265 513 R HA 0.629 4.953 4.340 -0.027 0.000 0.314 513 R C -0.605 175.779 176.300 0.141 0.000 1.053 513 R CA -0.338 55.843 56.100 0.135 0.000 0.931 513 R CB 0.494 30.921 30.300 0.211 0.000 1.024 513 R HN 0.823 nan 8.270 nan 0.000 0.457 514 I N -0.889 119.733 120.570 0.086 0.000 3.206 514 I HA 0.566 4.720 4.170 -0.027 0.000 0.313 514 I C -0.991 175.147 176.117 0.035 0.000 1.103 514 I CA -1.224 60.123 61.300 0.079 0.000 0.985 514 I CB 2.327 40.359 38.000 0.052 0.000 1.240 514 I HN 0.518 nan 8.210 nan 0.000 0.464 515 E N 1.120 121.335 120.200 0.025 0.000 2.212 515 E HA 0.338 4.672 4.350 -0.027 0.000 0.270 515 E C -1.130 175.427 176.600 -0.072 0.000 0.956 515 E CA -1.135 55.256 56.400 -0.014 0.000 0.825 515 E CB 1.931 31.638 29.700 0.011 0.000 1.167 515 E HN 0.381 nan 8.360 nan 0.000 0.400 516 K N 1.455 121.749 120.400 -0.176 0.000 2.511 516 K HA -0.083 4.221 4.320 -0.027 0.000 0.280 516 K C -0.581 175.787 176.600 -0.387 0.000 1.008 516 K CA 0.386 56.400 56.287 -0.456 0.000 1.050 516 K CB 0.042 32.137 32.500 -0.675 0.000 0.889 516 K HN 0.500 nan 8.250 nan 0.000 0.484 517 F N 0.555 120.514 119.950 0.015 0.000 2.935 517 F HA -0.238 4.272 4.527 -0.029 0.000 0.317 517 F C 1.284 177.092 175.800 0.013 0.000 0.699 517 F CA 0.998 59.005 58.000 0.012 0.000 1.127 517 F CB -2.087 36.919 39.000 0.010 0.000 1.491 517 F HN 0.808 nan 8.300 nan 0.000 0.337 518 G N -0.910 107.958 108.800 0.113 0.000 2.603 518 G HA2 0.237 4.181 3.960 -0.027 0.000 0.214 518 G HA3 0.237 4.181 3.960 -0.027 0.000 0.214 518 G C 0.511 175.455 174.900 0.074 0.000 1.140 518 G CA 0.713 45.869 45.100 0.094 0.000 0.800 518 G HN 0.358 nan 8.290 nan 0.000 0.533 519 M N 1.565 121.199 119.600 0.056 0.000 2.183 519 M HA 0.389 4.853 4.480 -0.027 0.000 0.277 519 M C -2.727 173.591 176.300 0.030 0.000 0.995 519 M CA -2.117 53.200 55.300 0.029 0.000 0.969 519 M CB 3.087 35.690 32.600 0.006 0.000 1.659 519 M HN -0.168 nan 8.290 nan 0.000 0.462 520 P HA 0.275 nan 4.420 nan 0.000 0.276 520 P C 0.052 177.360 177.300 0.014 0.000 1.252 520 P CA -0.143 62.973 63.100 0.026 0.000 0.802 520 P CB 0.786 32.497 31.700 0.019 0.000 1.035 521 A N 1.835 124.666 122.820 0.018 0.000 1.927 521 A HA -0.269 4.035 4.320 -0.027 0.000 0.220 521 A C 1.675 179.262 177.584 0.006 0.000 1.185 521 A CA 2.531 54.576 52.037 0.012 0.000 0.639 521 A CB -1.622 17.387 19.000 0.015 0.000 0.820 521 A HN 0.577 nan 8.150 nan 0.000 0.451 522 D N -0.663 119.739 120.400 0.003 0.000 2.117 522 D HA -0.082 4.542 4.640 -0.027 0.000 0.197 522 D C 1.865 178.161 176.300 -0.006 0.000 0.987 522 D CA 1.357 55.357 54.000 -0.001 0.000 0.829 522 D CB -0.288 40.510 40.800 -0.003 0.000 0.961 522 D HN 0.253 nan 8.370 nan 0.000 0.460 523 V N 0.712 120.619 119.914 -0.013 0.000 2.323 523 V HA -0.197 3.907 4.120 -0.027 0.000 0.244 523 V C 2.158 178.235 176.094 -0.028 0.000 1.041 523 V CA 1.447 63.730 62.300 -0.028 0.000 1.025 523 V CB -0.363 31.436 31.823 -0.040 0.000 0.656 523 V HN 0.173 nan 8.190 nan 0.000 0.451 524 K N -0.064 120.325 120.400 -0.019 0.000 2.063 524 K HA -0.212 4.092 4.320 -0.027 0.000 0.208 524 K C 1.923 178.527 176.600 0.006 0.000 1.048 524 K CA 1.805 58.085 56.287 -0.012 0.000 0.928 524 K CB -0.389 32.109 32.500 -0.003 0.000 0.713 524 K HN 0.434 nan 8.250 nan 0.000 0.442 525 D N 0.789 121.194 120.400 0.007 0.000 2.104 525 D HA -0.142 4.482 4.640 -0.027 0.000 0.194 525 D C 1.685 177.996 176.300 0.018 0.000 0.994 525 D CA 1.100 55.108 54.000 0.012 0.000 0.830 525 D CB -0.363 40.442 40.800 0.008 0.000 0.959 525 D HN 0.131 nan 8.370 nan 0.000 0.452 526 N N 0.164 118.872 118.700 0.013 0.000 2.188 526 N HA -0.046 4.678 4.740 -0.027 0.000 0.184 526 N C 2.053 177.589 175.510 0.045 0.000 1.018 526 N CA 0.338 53.399 53.050 0.019 0.000 0.858 526 N CB -0.279 38.213 38.487 0.008 0.000 0.989 526 N HN 0.240 nan 8.380 nan 0.000 0.426 527 L N 0.369 121.624 121.223 0.053 0.000 2.109 527 L HA -0.074 4.250 4.340 -0.027 0.000 0.207 527 L C 2.079 179.071 176.870 0.203 0.000 1.086 527 L CA 0.963 55.892 54.840 0.148 0.000 0.760 527 L CB -0.640 41.438 42.059 0.031 0.000 0.910 527 L HN 0.110 nan 8.230 nan 0.000 0.437 528 T N -0.744 113.875 114.554 0.109 0.000 2.788 528 T HA -0.152 4.182 4.350 -0.027 0.000 0.268 528 T C 1.950 176.678 174.700 0.046 0.000 1.044 528 T CA 0.950 63.101 62.100 0.084 0.000 1.139 528 T CB -0.058 68.840 68.868 0.049 0.000 0.867 528 T HN 0.114 nan 8.240 nan 0.000 0.454 529 K N 1.021 121.442 120.400 0.035 0.000 2.147 529 K HA 0.128 4.432 4.320 -0.027 0.000 0.205 529 K C 2.129 178.727 176.600 -0.004 0.000 1.049 529 K CA 0.899 57.194 56.287 0.013 0.000 0.936 529 K CB -0.355 32.152 32.500 0.012 0.000 0.722 529 K HN 0.453 nan 8.250 nan 0.000 0.446 530 M N -1.040 118.563 119.600 0.006 0.000 2.374 530 M HA -0.059 4.405 4.480 -0.027 0.000 0.264 530 M C 1.121 177.327 176.300 -0.156 0.000 1.067 530 M CA 1.396 56.664 55.300 -0.054 0.000 1.103 530 M CB 0.036 32.629 32.600 -0.011 0.000 1.402 530 M HN 0.380 nan 8.290 nan 0.000 0.444 531 G N -0.967 107.758 108.800 -0.125 0.000 2.205 531 G HA2 -0.193 3.751 3.960 -0.027 0.000 0.180 531 G HA3 -0.193 3.751 3.960 -0.027 0.000 0.180 531 G C -0.337 174.457 174.900 -0.178 0.000 1.004 531 G CA -0.755 44.252 45.100 -0.156 0.000 0.670 531 G HN 0.328 nan 8.290 nan 0.000 0.496 532 Y N 0.698 120.990 120.300 -0.014 0.000 2.497 532 Y HA 0.488 5.023 4.550 -0.025 0.000 0.334 532 Y C 0.867 176.761 175.900 -0.010 0.000 1.199 532 Y CA 0.116 58.208 58.100 -0.014 0.000 1.425 532 Y CB 0.928 39.373 38.460 -0.025 0.000 1.291 532 Y HN 0.188 nan 8.280 nan 0.000 0.562 533 Q N 3.715 123.619 119.800 0.173 0.000 2.398 533 Q HA 0.415 4.739 4.340 -0.027 0.000 0.251 533 Q C -1.363 174.695 176.000 0.096 0.000 0.999 533 Q CA -0.017 55.845 55.803 0.098 0.000 0.874 533 Q CB 0.014 28.787 28.738 0.058 0.000 1.215 533 Q HN 0.616 nan 8.270 nan 0.000 0.470 534 I N 3.700 124.312 120.570 0.070 0.000 2.395 534 I HA 0.397 4.551 4.170 -0.027 0.000 0.289 534 I C -0.473 175.662 176.117 0.030 0.000 1.023 534 I CA -0.910 60.414 61.300 0.039 0.000 1.350 534 I CB 1.461 39.472 38.000 0.017 0.000 1.409 534 I HN 0.370 nan 8.210 nan 0.000 0.507 535 V N 5.652 125.584 119.914 0.030 0.000 2.638 535 V HA 0.420 4.525 4.120 -0.027 0.000 0.306 535 V C -0.248 175.857 176.094 0.017 0.000 1.052 535 V CA -0.153 62.160 62.300 0.023 0.000 0.885 535 V CB 2.434 34.276 31.823 0.031 0.000 0.999 535 V HN 0.781 nan 8.190 nan 0.000 0.424 536 T N 7.597 122.149 114.554 -0.003 0.000 2.743 536 T HA 0.522 4.856 4.350 -0.027 0.000 0.293 536 T C -0.367 174.322 174.700 -0.018 0.000 0.945 536 T CA -0.294 61.794 62.100 -0.021 0.000 1.030 536 T CB 0.648 69.483 68.868 -0.056 0.000 0.912 536 T HN 0.711 nan 8.240 nan 0.000 0.483 537 K N 2.755 123.149 120.400 -0.011 0.000 2.409 537 K HA 0.554 4.858 4.320 -0.027 0.000 0.252 537 K C -2.667 173.922 176.600 -0.017 0.000 1.036 537 K CA -2.318 53.965 56.287 -0.006 0.000 0.871 537 K CB 1.083 33.593 32.500 0.017 0.000 1.374 537 K HN 0.248 nan 8.250 nan 0.000 0.459 538 P HA -0.068 nan 4.420 nan 0.000 0.269 538 P C -0.663 176.630 177.300 -0.013 0.000 1.217 538 P CA -0.464 62.628 63.100 -0.013 0.000 0.783 538 P CB 0.281 31.980 31.700 -0.002 0.000 0.898 539 V N -0.397 119.511 119.914 -0.010 0.000 2.901 539 V HA 0.082 4.186 4.120 -0.027 0.000 0.307 539 V C 0.114 176.197 176.094 -0.019 0.000 1.084 539 V CA 0.147 62.442 62.300 -0.009 0.000 1.184 539 V CB -0.426 31.399 31.823 0.004 0.000 0.941 539 V HN 0.313 nan 8.190 nan 0.000 0.493 540 M N 4.806 124.386 119.600 -0.033 0.000 2.149 540 M HA 0.678 5.142 4.480 -0.027 0.000 0.342 540 M C 0.549 176.812 176.300 -0.061 0.000 1.068 540 M CA 0.718 55.980 55.300 -0.064 0.000 0.991 540 M CB 1.153 33.695 32.600 -0.097 0.000 1.596 540 M HN 1.479 nan 8.290 nan 0.000 0.439 541 G N 2.396 111.160 108.800 -0.061 0.000 2.710 541 G HA2 -0.118 3.826 3.960 -0.027 0.000 0.668 541 G HA3 -0.118 3.826 3.960 -0.027 0.000 0.668 541 G C -1.359 173.525 174.900 -0.028 0.000 1.320 541 G CA -0.670 44.396 45.100 -0.057 0.000 0.860 541 G HN 0.778 nan 8.290 nan 0.000 0.538 542 D N -0.894 119.495 120.400 -0.019 0.000 2.634 542 D HA 0.383 5.007 4.640 -0.027 0.000 0.236 542 D C -0.224 176.089 176.300 0.021 0.000 1.323 542 D CA -0.206 53.799 54.000 0.009 0.000 0.884 542 D CB 0.754 41.567 40.800 0.023 0.000 1.496 542 D HN 0.605 nan 8.370 nan 0.000 0.525 543 V N 3.166 123.084 119.914 0.006 0.000 2.461 543 V HA 0.414 4.518 4.120 -0.027 0.000 0.275 543 V C 0.257 176.380 176.094 0.049 0.000 1.047 543 V CA -0.471 61.831 62.300 0.002 0.000 0.955 543 V CB 1.241 33.045 31.823 -0.031 0.000 0.988 543 V HN 0.387 nan 8.190 nan 0.000 0.471 544 N N 4.100 122.867 118.700 0.111 0.000 2.479 544 N HA 0.710 5.434 4.740 -0.027 0.000 0.261 544 N C -0.480 175.116 175.510 0.144 0.000 0.979 544 N CA -0.109 53.020 53.050 0.133 0.000 0.930 544 N CB 2.127 40.712 38.487 0.163 0.000 1.172 544 N HN 0.798 nan 8.380 nan 0.000 0.499 545 A N 2.446 125.314 122.820 0.081 0.000 2.454 545 A HA 0.818 5.122 4.320 -0.027 0.000 0.302 545 A C -0.728 176.888 177.584 0.055 0.000 1.079 545 A CA -0.581 51.490 52.037 0.056 0.000 0.731 545 A CB 1.302 20.304 19.000 0.003 0.000 1.299 545 A HN 0.564 nan 8.150 nan 0.000 0.413 546 I N 0.653 121.251 120.570 0.047 0.000 2.545 546 I HA 0.425 4.579 4.170 -0.027 0.000 0.292 546 I C -0.272 175.838 176.117 -0.012 0.000 1.040 546 I CA -0.334 61.004 61.300 0.064 0.000 1.068 546 I CB 2.219 40.290 38.000 0.119 0.000 1.251 546 I HN 0.776 nan 8.210 nan 0.000 0.424 547 Q N 5.312 125.106 119.800 -0.010 0.000 2.331 547 Q HA 0.605 4.929 4.340 -0.027 0.000 0.267 547 Q C -1.840 174.136 176.000 -0.039 0.000 1.006 547 Q CA -0.663 55.047 55.803 -0.156 0.000 0.818 547 Q CB 2.270 30.874 28.738 -0.224 0.000 1.276 547 Q HN 0.519 nan 8.270 nan 0.000 0.450 548 V N 5.629 125.463 119.914 -0.134 0.000 2.417 548 V HA 0.504 4.608 4.120 -0.027 0.000 0.291 548 V C -0.338 175.723 176.094 -0.056 0.000 1.024 548 V CA -0.620 61.563 62.300 -0.195 0.000 0.861 548 V CB 1.336 32.977 31.823 -0.302 0.000 0.985 548 V HN 0.733 nan 8.190 nan 0.000 0.436 549 L N 6.069 127.264 121.223 -0.047 0.000 2.381 549 L HA 0.579 4.903 4.340 -0.027 0.000 0.268 549 L C -2.639 174.220 176.870 -0.018 0.000 0.997 549 L CA -1.979 52.897 54.840 0.061 0.000 0.818 549 L CB 2.845 45.002 42.059 0.164 0.000 1.310 549 L HN 0.407 nan 8.230 nan 0.000 0.416 550 P HA 0.288 nan 4.420 nan 0.000 0.276 550 P C -0.627 176.671 177.300 -0.002 0.000 1.230 550 P CA -0.135 62.955 63.100 -0.017 0.000 0.776 550 P CB 0.691 32.390 31.700 -0.002 0.000 0.888 551 K N 0.435 120.826 120.400 -0.016 0.000 2.238 551 K HA 0.471 4.775 4.320 -0.027 0.000 0.239 551 K C 1.409 178.007 176.600 -0.003 0.000 0.987 551 K CA 0.017 56.302 56.287 -0.003 0.000 0.857 551 K CB -0.688 31.806 32.500 -0.010 0.000 1.154 551 K HN 0.561 nan 8.250 nan 0.000 0.439 552 T N -2.334 112.221 114.554 0.002 0.000 2.802 552 T HA 0.012 4.346 4.350 -0.027 0.000 0.269 552 T C 0.825 175.524 174.700 -0.002 0.000 1.062 552 T CA 2.052 64.153 62.100 0.001 0.000 1.133 552 T CB -0.574 68.296 68.868 0.003 0.000 0.852 552 T HN 1.285 nan 8.240 nan 0.000 0.485 553 K N 0.381 120.778 120.400 -0.004 0.000 2.601 553 K HA 0.665 4.969 4.320 -0.027 0.000 0.249 553 K C 0.364 176.959 176.600 -0.009 0.000 0.966 553 K CA -0.172 56.112 56.287 -0.005 0.000 0.827 553 K CB 0.805 33.303 32.500 -0.004 0.000 1.178 553 K HN 1.313 nan 8.250 nan 0.000 0.437 554 G N 0.676 109.470 108.800 -0.010 0.000 2.681 554 G HA2 0.012 3.956 3.960 -0.027 0.000 0.220 554 G HA3 0.012 3.956 3.960 -0.027 0.000 0.220 554 G C -0.006 174.871 174.900 -0.039 0.000 1.353 554 G CA -0.168 44.925 45.100 -0.012 0.000 0.872 554 G HN 1.465 nan 8.290 nan 0.000 0.557 555 S N -1.429 114.236 115.700 -0.059 0.000 2.568 555 S HA 0.708 5.162 4.470 -0.027 0.000 0.302 555 S C 0.005 174.483 174.600 -0.203 0.000 1.082 555 S CA -0.401 57.675 58.200 -0.208 0.000 1.009 555 S CB 2.005 64.917 63.200 -0.479 0.000 1.069 555 S HN 1.190 nan 8.310 nan 0.000 0.500 556 V N 3.051 122.808 119.914 -0.262 0.000 2.370 556 V HA 0.459 4.563 4.120 -0.027 0.000 0.283 556 V C -1.159 174.685 176.094 -0.416 0.000 1.023 556 V CA -0.546 61.600 62.300 -0.256 0.000 0.857 556 V CB 0.436 32.125 31.823 -0.223 0.000 0.985 556 V HN 0.738 nan 8.190 nan 0.000 0.443 557 F N 4.571 124.355 119.950 -0.278 0.000 2.405 557 F HA 0.590 5.103 4.527 -0.023 0.000 0.355 557 F C -0.140 175.471 175.800 -0.315 0.000 1.121 557 F CA -0.494 57.393 58.000 -0.189 0.000 1.112 557 F CB 0.793 39.725 39.000 -0.114 0.000 1.126 557 F HN 0.364 nan 8.300 nan 0.000 0.481 558 Y N 1.051 121.401 120.300 0.083 0.000 2.409 558 Y HA 0.698 5.228 4.550 -0.033 0.000 0.339 558 Y C 0.557 176.479 175.900 0.036 0.000 1.033 558 Y CA -1.118 57.006 58.100 0.040 0.000 1.094 558 Y CB 2.083 40.537 38.460 -0.010 0.000 1.210 558 Y HN 0.666 nan 8.280 nan 0.000 0.456 559 G N 0.416 109.326 108.800 0.184 0.000 2.563 559 G HA2 0.534 4.478 3.960 -0.027 0.000 0.302 559 G HA3 0.534 4.478 3.960 -0.027 0.000 0.302 559 G C -1.514 173.440 174.900 0.089 0.000 1.301 559 G CA -0.801 44.366 45.100 0.112 0.000 0.965 559 G HN 0.494 nan 8.290 nan 0.000 0.480 560 S N -0.394 115.344 115.700 0.063 0.000 2.548 560 S HA 0.749 5.203 4.470 -0.027 0.000 0.276 560 S C 0.357 174.984 174.600 0.045 0.000 1.129 560 S CA -0.203 58.026 58.200 0.047 0.000 0.931 560 S CB 1.371 64.590 63.200 0.031 0.000 1.068 560 S HN 1.164 nan 8.310 nan 0.000 0.480 561 T N 0.904 115.483 114.554 0.041 0.000 2.852 561 T HA 0.523 4.857 4.350 -0.027 0.000 0.281 561 T C -0.644 174.075 174.700 0.032 0.000 0.993 561 T CA -0.611 61.514 62.100 0.041 0.000 0.933 561 T CB 0.737 69.628 68.868 0.038 0.000 1.187 561 T HN 0.499 nan 8.240 nan 0.000 0.559 562 D N 0.618 121.037 120.400 0.031 0.000 2.256 562 D HA 0.366 4.990 4.640 -0.027 0.000 0.240 562 D C -1.755 174.560 176.300 0.024 0.000 1.062 562 D CA -2.365 51.650 54.000 0.024 0.000 0.832 562 D CB 1.899 42.711 40.800 0.020 0.000 1.135 562 D HN 0.160 nan 8.370 nan 0.000 0.484 563 P HA -0.007 nan 4.420 nan 0.000 0.225 563 P C 1.044 178.362 177.300 0.029 0.000 1.148 563 P CA 0.712 63.828 63.100 0.027 0.000 0.779 563 P CB 0.378 32.095 31.700 0.028 0.000 0.780 564 R N -0.274 120.241 120.500 0.026 0.000 2.115 564 R HA -0.029 4.295 4.340 -0.027 0.000 0.230 564 R C 1.506 177.820 176.300 0.025 0.000 1.111 564 R CA 0.695 56.810 56.100 0.026 0.000 0.976 564 R CB -0.318 29.992 30.300 0.017 0.000 0.870 564 R HN 0.265 nan 8.270 nan 0.000 0.445 565 K N 0.000 120.414 120.400 0.024 0.000 2.780 565 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 565 K CA 0.000 56.302 56.287 0.024 0.000 0.838 565 K CB 0.000 32.516 32.500 0.026 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543