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 2qm6_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 0.000 174.711 174.700 0.018 0.000 1.109 380 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 380 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 381 T N 0.638 115.250 114.554 0.097 0.000 2.923 381 T HA 0.631 4.980 4.350 -0.002 0.000 0.311 381 T C -2.049 172.804 174.700 0.256 0.000 1.183 381 T CA -0.530 61.674 62.100 0.173 0.000 1.020 381 T CB 1.375 70.355 68.868 0.187 0.000 1.165 381 T HN 0.746 nan 8.240 nan 0.000 0.482 382 H N 2.259 121.406 119.070 0.127 0.000 2.538 382 H HA 0.691 5.246 4.556 -0.002 0.000 0.353 382 H C -1.341 174.068 175.328 0.135 0.000 1.109 382 H CA -0.495 55.588 56.048 0.058 0.000 1.192 382 H CB 0.896 30.655 29.762 -0.005 0.000 1.555 382 H HN 0.656 nan 8.280 nan 0.000 0.518 383 Y N 0.566 120.428 120.300 -0.730 0.000 2.553 383 Y HA 0.757 5.306 4.550 -0.002 0.000 0.347 383 Y C -1.317 174.285 175.900 -0.498 0.000 1.019 383 Y CA -1.134 56.708 58.100 -0.431 0.000 1.032 383 Y CB 1.503 39.821 38.460 -0.237 0.000 1.284 383 Y HN 0.504 nan 8.280 nan 0.000 0.466 384 S N 1.608 117.303 115.700 -0.008 0.000 2.538 384 S HA 0.782 5.251 4.470 -0.002 0.000 0.288 384 S C -1.386 173.256 174.600 0.070 0.000 1.108 384 S CA -0.742 57.474 58.200 0.026 0.000 0.971 384 S CB 1.782 65.061 63.200 0.130 0.000 1.041 384 S HN 0.594 nan 8.310 nan 0.000 0.483 385 V N 1.660 121.605 119.914 0.053 0.000 2.760 385 V HA 0.927 5.046 4.120 -0.002 0.000 0.309 385 V C -0.503 175.624 176.094 0.055 0.000 1.077 385 V CA -0.700 61.628 62.300 0.048 0.000 0.910 385 V CB 1.675 33.529 31.823 0.051 0.000 1.008 385 V HN 1.003 nan 8.190 nan 0.000 0.424 386 A N 3.098 125.940 122.820 0.036 0.000 2.398 386 A HA 0.877 5.196 4.320 -0.002 0.000 0.301 386 A C -1.073 176.467 177.584 -0.073 0.000 1.041 386 A CA -0.558 51.535 52.037 0.093 0.000 0.711 386 A CB 1.582 20.755 19.000 0.287 0.000 1.240 386 A HN 0.952 nan 8.150 nan 0.000 0.420 387 D N 0.363 120.785 120.400 0.037 0.000 2.506 387 D HA 0.367 5.006 4.640 -0.002 0.000 0.254 387 D C 0.984 177.289 176.300 0.008 0.000 1.089 387 D CA -0.694 53.287 54.000 -0.032 0.000 1.050 387 D CB 0.658 41.586 40.800 0.214 0.000 1.221 387 D HN 0.493 nan 8.370 nan 0.000 0.589 388 R N -0.744 119.648 120.500 -0.180 0.000 2.280 388 R HA 0.042 4.381 4.340 -0.002 0.000 0.207 388 R C 0.608 176.791 176.300 -0.195 0.000 1.043 388 R CA 0.341 56.301 56.100 -0.233 0.000 1.006 388 R CB -0.239 29.742 30.300 -0.531 0.000 0.885 388 R HN 0.474 nan 8.270 nan 0.000 0.467 389 W N 0.627 121.963 121.300 0.060 0.000 3.139 389 W HA 0.284 4.943 4.660 -0.002 0.000 0.260 389 W C 0.715 177.272 176.519 0.063 0.000 1.312 389 W CA 0.741 58.115 57.345 0.050 0.000 1.606 389 W CB 0.559 30.034 29.460 0.024 0.000 1.118 389 W HN 0.532 nan 8.180 nan 0.000 0.675 390 G N 0.727 109.699 108.800 0.286 0.000 2.163 390 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.213 390 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.213 390 G C 0.109 175.121 174.900 0.185 0.000 0.991 390 G CA -0.487 44.738 45.100 0.210 0.000 0.653 390 G HN 0.103 nan 8.290 nan 0.000 0.518 391 N N 0.924 119.748 118.700 0.206 0.000 2.525 391 N HA 0.622 5.361 4.740 -0.002 0.000 0.271 391 N C 0.156 175.746 175.510 0.132 0.000 1.194 391 N CA 0.903 54.037 53.050 0.140 0.000 0.964 391 N CB 1.626 40.183 38.487 0.118 0.000 1.126 391 N HN 0.949 nan 8.380 nan 0.000 0.452 392 A N 0.869 123.745 122.820 0.093 0.000 2.486 392 A HA 0.633 4.952 4.320 -0.002 0.000 0.300 392 A C -1.064 176.546 177.584 0.044 0.000 1.048 392 A CA -0.602 51.485 52.037 0.082 0.000 0.696 392 A CB 1.296 20.351 19.000 0.092 0.000 1.278 392 A HN 0.331 nan 8.150 nan 0.000 0.405 393 V N 1.055 120.984 119.914 0.026 0.000 2.577 393 V HA 0.678 4.797 4.120 -0.002 0.000 0.303 393 V C -0.044 176.015 176.094 -0.057 0.000 1.042 393 V CA -0.473 61.816 62.300 -0.019 0.000 0.872 393 V CB 1.856 33.665 31.823 -0.024 0.000 0.998 393 V HN 0.890 nan 8.190 nan 0.000 0.423 394 S N 3.656 119.309 115.700 -0.078 0.000 2.596 394 S HA 0.756 5.225 4.470 -0.002 0.000 0.318 394 S C -0.887 173.580 174.600 -0.221 0.000 1.097 394 S CA -0.386 57.767 58.200 -0.078 0.000 1.080 394 S CB 1.185 64.436 63.200 0.084 0.000 0.991 394 S HN 0.508 nan 8.310 nan 0.000 0.471 395 V N 5.041 124.573 119.914 -0.636 0.000 2.444 395 V HA 0.524 4.643 4.120 -0.002 0.000 0.294 395 V C -0.253 175.432 176.094 -0.681 0.000 1.022 395 V CA -0.651 61.196 62.300 -0.755 0.000 0.850 395 V CB 1.903 32.938 31.823 -1.314 0.000 0.992 395 V HN 0.867 nan 8.190 nan 0.000 0.426 396 T N 5.665 120.118 114.554 -0.169 0.000 2.792 396 T HA 0.741 5.090 4.350 -0.002 0.000 0.280 396 T C -0.931 173.843 174.700 0.123 0.000 0.990 396 T CA -0.405 61.732 62.100 0.061 0.000 0.960 396 T CB 1.129 70.101 68.868 0.173 0.000 0.939 396 T HN 0.707 nan 8.240 nan 0.000 0.439 397 Y N -0.065 120.216 120.300 -0.031 0.000 2.644 397 Y HA 0.893 5.442 4.550 -0.001 0.000 0.338 397 Y C -0.812 175.094 175.900 0.010 0.000 1.119 397 Y CA -1.729 56.367 58.100 -0.008 0.000 1.060 397 Y CB 1.379 39.842 38.460 0.005 0.000 1.294 397 Y HN 0.660 nan 8.280 nan 0.000 0.472 398 T N 1.080 115.536 114.554 -0.163 0.000 2.827 398 T HA 0.467 4.816 4.350 -0.002 0.000 0.328 398 T C -0.594 174.010 174.700 -0.160 0.000 1.598 398 T CA -0.217 61.780 62.100 -0.173 0.000 1.043 398 T CB 0.608 69.445 68.868 -0.052 0.000 1.447 398 T HN 1.030 nan 8.240 nan 0.000 0.491 399 I N 1.376 121.873 120.570 -0.122 0.000 3.974 399 I HA 0.488 4.657 4.170 -0.002 0.000 0.334 399 I C 0.914 177.029 176.117 -0.003 0.000 1.437 399 I CA -0.364 60.906 61.300 -0.050 0.000 1.113 399 I CB -0.238 37.743 38.000 -0.031 0.000 1.063 399 I HN 0.670 nan 8.210 nan 0.000 0.400 400 N N 2.485 121.186 118.700 0.003 0.000 2.565 400 N HA -0.241 4.498 4.740 -0.002 0.000 0.211 400 N C 0.471 176.035 175.510 0.090 0.000 0.643 400 N CA 1.805 54.894 53.050 0.065 0.000 1.644 400 N CB -1.359 37.180 38.487 0.088 0.000 1.614 400 N HN 0.586 nan 8.380 nan 0.000 0.371 401 A N 0.308 123.182 122.820 0.091 0.000 2.409 401 A HA 0.426 4.745 4.320 -0.002 0.000 0.246 401 A C 0.485 178.082 177.584 0.023 0.000 1.099 401 A CA 1.011 53.096 52.037 0.078 0.000 0.789 401 A CB -0.178 18.854 19.000 0.054 0.000 1.053 401 A HN 0.947 nan 8.150 nan 0.000 0.503 402 S N -0.048 115.659 115.700 0.012 0.000 2.509 402 S HA 0.271 4.740 4.470 -0.002 0.000 0.287 402 S C -0.270 174.328 174.600 -0.003 0.000 1.248 402 S CA 0.541 58.684 58.200 -0.096 0.000 1.089 402 S CB -0.996 62.193 63.200 -0.018 0.000 0.900 402 S HN 0.990 nan 8.310 nan 0.000 0.496 403 Y N 1.909 122.218 120.300 0.014 0.000 4.668 403 Y HA -0.281 4.269 4.550 -0.001 0.000 0.234 403 Y C 1.391 177.300 175.900 0.015 0.000 1.056 403 Y CA 1.277 59.385 58.100 0.012 0.000 2.025 403 Y CB -2.272 36.193 38.460 0.010 0.000 1.613 403 Y HN 1.312 nan 8.280 nan 0.000 0.653 404 G N 0.351 109.198 108.800 0.078 0.000 2.611 404 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.301 404 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.301 404 G C 1.119 176.065 174.900 0.077 0.000 1.233 404 G CA 1.665 46.805 45.100 0.067 0.000 0.993 404 G HN 1.394 nan 8.290 nan 0.000 0.553 405 S N 0.523 116.263 115.700 0.067 0.000 2.555 405 S HA 0.369 4.838 4.470 -0.002 0.000 0.230 405 S C 2.100 176.728 174.600 0.047 0.000 0.978 405 S CA 1.708 59.938 58.200 0.051 0.000 0.934 405 S CB -0.184 63.041 63.200 0.043 0.000 0.766 405 S HN 2.679 nan 8.310 nan 0.000 0.533 406 A N -0.391 122.470 122.820 0.069 0.000 3.413 406 A HA -0.046 4.273 4.320 -0.002 0.000 0.268 406 A C 0.701 178.293 177.584 0.013 0.000 1.128 406 A CA 0.944 53.012 52.037 0.052 0.000 1.062 406 A CB -2.400 16.618 19.000 0.031 0.000 1.121 406 A HN 1.853 nan 8.150 nan 0.000 0.895 407 A N 0.134 122.958 122.820 0.007 0.000 2.292 407 A HA 0.735 5.054 4.320 -0.002 0.000 0.319 407 A C 0.368 177.920 177.584 -0.053 0.000 1.206 407 A CA 0.538 52.560 52.037 -0.024 0.000 0.835 407 A CB 0.726 19.713 19.000 -0.022 0.000 1.164 407 A HN 1.067 nan 8.150 nan 0.000 0.505 408 S N 1.512 117.155 115.700 -0.094 0.000 2.638 408 S HA 0.529 4.998 4.470 -0.002 0.000 0.298 408 S C -0.034 174.404 174.600 -0.270 0.000 1.111 408 S CA -0.563 57.526 58.200 -0.185 0.000 1.027 408 S CB 0.914 64.031 63.200 -0.138 0.000 1.064 408 S HN 0.554 nan 8.310 nan 0.000 0.525 409 I N 2.815 123.074 120.570 -0.518 0.000 2.363 409 I HA 0.116 4.285 4.170 -0.002 0.000 0.292 409 I C 0.467 176.415 176.117 -0.282 0.000 1.075 409 I CA -0.322 60.707 61.300 -0.452 0.000 1.333 409 I CB -0.041 37.544 38.000 -0.692 0.000 1.415 409 I HN 0.595 nan 8.210 nan 0.000 0.502 410 D N 5.034 125.338 120.400 -0.160 0.000 2.450 410 D HA 0.275 4.914 4.640 -0.002 0.000 0.247 410 D C 1.225 177.483 176.300 -0.071 0.000 1.162 410 D CA 1.465 55.407 54.000 -0.097 0.000 0.879 410 D CB 0.800 41.561 40.800 -0.065 0.000 1.163 410 D HN 0.862 nan 8.370 nan 0.000 0.472 411 G N 2.491 111.262 108.800 -0.048 0.000 2.217 411 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.246 411 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.246 411 G C 0.808 175.712 174.900 0.005 0.000 0.990 411 G CA 0.589 45.680 45.100 -0.016 0.000 0.627 411 G HN 0.887 nan 8.290 nan 0.000 0.522 412 A N -0.664 122.147 122.820 -0.016 0.000 2.287 412 A HA 0.638 4.957 4.320 -0.002 0.000 0.214 412 A C 2.496 180.155 177.584 0.125 0.000 1.228 412 A CA 1.808 53.892 52.037 0.078 0.000 0.939 412 A CB -0.035 19.046 19.000 0.135 0.000 0.992 412 A HN 2.332 nan 8.150 nan 0.000 0.502 413 G N -0.740 108.059 108.800 -0.001 0.000 2.162 413 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 413 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 413 G C 0.053 175.021 174.900 0.114 0.000 0.976 413 G CA 0.591 45.719 45.100 0.046 0.000 0.655 413 G HN 1.480 nan 8.290 nan 0.000 0.533 414 F N -0.783 119.179 119.950 0.019 0.000 2.546 414 F HA 0.842 5.368 4.527 -0.001 0.000 0.320 414 F C -0.022 175.793 175.800 0.025 0.000 1.076 414 F CA -2.241 55.773 58.000 0.022 0.000 0.928 414 F CB 1.130 40.141 39.000 0.018 0.000 1.189 414 F HN -0.014 nan 8.300 nan 0.000 0.465 415 L N 3.743 125.089 121.223 0.205 0.000 2.380 415 L HA 0.301 4.640 4.340 -0.002 0.000 0.273 415 L C -0.152 176.849 176.870 0.218 0.000 1.138 415 L CA -0.448 54.468 54.840 0.126 0.000 0.832 415 L CB 0.914 43.062 42.059 0.148 0.000 1.124 415 L HN 0.630 nan 8.230 nan 0.000 0.454 416 L N 3.083 124.366 121.223 0.101 0.000 2.397 416 L HA 0.150 4.489 4.340 -0.002 0.000 0.271 416 L C 0.438 177.371 176.870 0.106 0.000 1.148 416 L CA -0.455 54.466 54.840 0.136 0.000 0.825 416 L CB 0.745 42.843 42.059 0.065 0.000 1.117 416 L HN 0.700 nan 8.230 nan 0.000 0.456 417 N N 1.078 119.839 118.700 0.102 0.000 2.381 417 N HA -0.022 4.717 4.740 -0.002 0.000 0.241 417 N C -0.147 175.401 175.510 0.064 0.000 1.279 417 N CA -0.452 52.637 53.050 0.066 0.000 0.896 417 N CB 0.256 38.774 38.487 0.051 0.000 1.118 417 N HN 0.606 nan 8.380 nan 0.000 0.438 418 N N -0.552 118.182 118.700 0.056 0.000 2.635 418 N HA 0.095 4.835 4.740 -0.002 0.000 0.307 418 N C -0.227 175.319 175.510 0.061 0.000 1.433 418 N CA -0.342 52.742 53.050 0.058 0.000 0.973 418 N CB 0.771 39.287 38.487 0.048 0.000 1.304 418 N HN 0.680 nan 8.380 nan 0.000 0.507 419 E N 0.316 120.550 120.200 0.058 0.000 2.338 419 E HA 0.073 4.422 4.350 -0.002 0.000 0.197 419 E C 1.414 178.042 176.600 0.047 0.000 1.007 419 E CA 0.701 57.124 56.400 0.037 0.000 0.849 419 E CB -0.018 29.690 29.700 0.012 0.000 0.774 419 E HN 0.311 nan 8.360 nan 0.000 0.506 420 M N -0.052 119.620 119.600 0.121 0.000 2.358 420 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 420 M C 1.407 177.845 176.300 0.230 0.000 1.064 420 M CA 1.204 56.655 55.300 0.251 0.000 1.093 420 M CB -0.738 31.997 32.600 0.224 0.000 1.401 420 M HN 0.068 nan 8.290 nan 0.000 0.440 421 D N 0.584 121.057 120.400 0.121 0.000 2.350 421 D HA -0.133 4.506 4.640 -0.002 0.000 0.216 421 D C 1.084 177.438 176.300 0.090 0.000 0.968 421 D CA 0.754 54.809 54.000 0.093 0.000 0.894 421 D CB 0.141 40.961 40.800 0.034 0.000 0.909 421 D HN 0.174 nan 8.370 nan 0.000 0.520 422 D N -0.868 119.563 120.400 0.052 0.000 2.347 422 D HA -0.011 4.628 4.640 -0.002 0.000 0.215 422 D C 0.114 176.384 176.300 -0.050 0.000 0.976 422 D CA 0.182 54.182 54.000 0.000 0.000 0.884 422 D CB -0.006 40.752 40.800 -0.070 0.000 0.915 422 D HN 0.200 nan 8.370 nan 0.000 0.526 423 F N 0.660 120.643 119.950 0.055 0.000 2.440 423 F HA 0.090 4.615 4.527 -0.002 0.000 0.323 423 F C 1.360 177.188 175.800 0.046 0.000 1.192 423 F CA -0.518 57.510 58.000 0.046 0.000 1.252 423 F CB 0.522 39.543 39.000 0.036 0.000 1.214 423 F HN -0.381 nan 8.300 nan 0.000 0.578 424 S N 2.767 118.641 115.700 0.290 0.000 2.422 424 S HA 0.242 4.711 4.470 -0.002 0.000 0.283 424 S C 1.033 175.715 174.600 0.137 0.000 1.163 424 S CA -0.701 57.602 58.200 0.171 0.000 1.054 424 S CB -0.409 62.873 63.200 0.136 0.000 0.967 424 S HN 0.561 nan 8.310 nan 0.000 0.499 425 I N 2.105 122.737 120.570 0.104 0.000 3.419 425 I HA 0.443 4.612 4.170 -0.002 0.000 0.286 425 I C 0.415 176.551 176.117 0.032 0.000 1.268 425 I CA 0.034 61.369 61.300 0.058 0.000 1.414 425 I CB -0.090 37.943 38.000 0.056 0.000 1.074 425 I HN 0.473 nan 8.210 nan 0.000 0.457 426 K N 1.829 122.253 120.400 0.041 0.000 2.570 426 K HA 0.444 4.763 4.320 -0.002 0.000 0.256 426 K C -3.001 173.623 176.600 0.041 0.000 0.939 426 K CA -1.424 54.881 56.287 0.031 0.000 0.833 426 K CB 1.881 34.394 32.500 0.023 0.000 1.318 426 K HN -0.268 nan 8.250 nan 0.000 0.433 427 P HA 0.052 nan 4.420 nan 0.000 0.261 427 P C 0.463 177.793 177.300 0.050 0.000 1.183 427 P CA 1.448 64.578 63.100 0.049 0.000 0.761 427 P CB 0.721 32.446 31.700 0.042 0.000 0.785 428 G N 2.342 111.181 108.800 0.064 0.000 2.205 428 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.261 428 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.261 428 G C 0.419 175.345 174.900 0.043 0.000 0.980 428 G CA -0.203 44.932 45.100 0.058 0.000 0.632 428 G HN 0.723 nan 8.290 nan 0.000 0.533 429 N N 1.851 120.577 118.700 0.043 0.000 2.452 429 N HA 0.292 5.031 4.740 -0.002 0.000 0.266 429 N C -2.325 173.208 175.510 0.039 0.000 1.175 429 N CA -0.831 52.239 53.050 0.033 0.000 0.945 429 N CB 1.182 39.688 38.487 0.031 0.000 1.063 429 N HN 0.186 nan 8.380 nan 0.000 0.472 430 P HA 0.092 nan 4.420 nan 0.000 0.281 430 P C -0.495 176.813 177.300 0.015 0.000 1.252 430 P CA -0.409 62.708 63.100 0.028 0.000 0.778 430 P CB 0.724 32.430 31.700 0.010 0.000 0.895 431 N N 3.542 122.256 118.700 0.023 0.000 2.443 431 N HA 0.077 4.816 4.740 -0.002 0.000 0.294 431 N C 1.184 176.622 175.510 -0.120 0.000 1.289 431 N CA -0.416 52.622 53.050 -0.021 0.000 0.966 431 N CB -0.538 37.961 38.487 0.020 0.000 1.122 431 N HN 0.218 nan 8.380 nan 0.000 0.569 432 L N -1.553 119.496 121.223 -0.290 0.000 2.261 432 L HA -0.133 4.206 4.340 -0.002 0.000 0.216 432 L C 0.703 177.186 176.870 -0.644 0.000 1.114 432 L CA 1.291 55.811 54.840 -0.534 0.000 0.777 432 L CB -0.451 41.135 42.059 -0.789 0.000 0.910 432 L HN 0.498 nan 8.230 nan 0.000 0.440 433 Y N -1.275 119.042 120.300 0.030 0.000 2.584 433 Y HA 0.375 4.925 4.550 -0.001 0.000 0.254 433 Y C 1.643 177.576 175.900 0.055 0.000 1.177 433 Y CA -0.073 58.048 58.100 0.035 0.000 1.216 433 Y CB 0.103 38.581 38.460 0.030 0.000 1.172 433 Y HN 0.105 nan 8.280 nan 0.000 0.529 434 G N 0.685 109.542 108.800 0.095 0.000 2.148 434 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.254 434 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.254 434 G C -0.029 174.942 174.900 0.118 0.000 0.981 434 G CA 0.020 45.171 45.100 0.085 0.000 0.670 434 G HN 0.296 nan 8.290 nan 0.000 0.528 435 L N 0.257 121.574 121.223 0.156 0.000 2.395 435 L HA 0.658 4.997 4.340 -0.002 0.000 0.269 435 L C 1.040 177.998 176.870 0.147 0.000 1.133 435 L CA -0.740 54.205 54.840 0.175 0.000 0.812 435 L CB 1.363 43.537 42.059 0.191 0.000 1.125 435 L HN 0.274 nan 8.230 nan 0.000 0.452 436 V N -0.667 119.354 119.914 0.178 0.000 3.126 436 V HA 1.084 5.203 4.120 -0.002 0.000 0.314 436 V C -0.124 176.067 176.094 0.162 0.000 1.138 436 V CA -0.274 62.121 62.300 0.158 0.000 1.034 436 V CB 1.624 33.543 31.823 0.160 0.000 1.075 436 V HN 0.848 nan 8.190 nan 0.000 0.442 437 G N -0.974 107.907 108.800 0.134 0.000 2.606 437 G HA2 0.832 4.791 3.960 -0.002 0.000 0.300 437 G HA3 0.832 4.791 3.960 -0.002 0.000 0.300 437 G C -0.408 174.552 174.900 0.099 0.000 1.360 437 G CA 0.054 45.225 45.100 0.117 0.000 0.783 437 G HN 1.471 nan 8.290 nan 0.000 0.484 438 G N -1.258 107.593 108.800 0.085 0.000 3.495 438 G HA2 0.420 4.379 3.960 -0.002 0.000 0.178 438 G HA3 0.420 4.379 3.960 -0.002 0.000 0.178 438 G C 0.031 174.968 174.900 0.061 0.000 1.262 438 G CA 0.745 45.885 45.100 0.068 0.000 1.096 438 G HN 0.389 nan 8.290 nan 0.000 0.727 439 D N 0.928 121.358 120.400 0.050 0.000 2.123 439 D HA 0.037 4.676 4.640 -0.002 0.000 0.200 439 D C 2.683 179.016 176.300 0.055 0.000 0.976 439 D CA 1.386 55.411 54.000 0.043 0.000 0.831 439 D CB -0.415 40.404 40.800 0.031 0.000 0.974 439 D HN 0.304 nan 8.370 nan 0.000 0.469 440 A N 0.876 123.730 122.820 0.057 0.000 1.908 440 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 440 A C 1.857 179.499 177.584 0.097 0.000 1.181 440 A CA 1.648 53.722 52.037 0.062 0.000 0.627 440 A CB -0.429 18.599 19.000 0.047 0.000 0.818 440 A HN 0.160 nan 8.150 nan 0.000 0.445 441 N N -0.707 118.065 118.700 0.121 0.000 2.321 441 N HA 0.390 5.129 4.740 -0.002 0.000 0.242 441 N C -0.020 175.659 175.510 0.282 0.000 1.141 441 N CA 0.477 53.645 53.050 0.197 0.000 0.864 441 N CB -0.110 38.466 38.487 0.148 0.000 1.100 441 N HN 0.423 nan 8.380 nan 0.000 0.510 442 A N 0.245 123.162 122.820 0.162 0.000 2.366 442 A HA 0.346 4.665 4.320 -0.002 0.000 0.249 442 A C 0.308 177.845 177.584 -0.078 0.000 1.084 442 A CA -0.371 51.705 52.037 0.065 0.000 0.794 442 A CB 0.092 19.101 19.000 0.014 0.000 1.034 442 A HN 0.379 nan 8.150 nan 0.000 0.491 443 I N 1.147 121.494 120.570 -0.371 0.000 2.556 443 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 443 I C 0.343 176.216 176.117 -0.406 0.000 1.114 443 I CA 0.755 61.537 61.300 -0.864 0.000 1.418 443 I CB 0.297 37.847 38.000 -0.750 0.000 1.394 443 I HN 0.663 nan 8.210 nan 0.000 0.552 444 E N 4.474 124.467 120.200 -0.345 0.000 2.340 444 E HA 0.564 4.914 4.350 -0.002 0.000 0.273 444 E C -0.865 175.674 176.600 -0.102 0.000 0.891 444 E CA -1.121 55.194 56.400 -0.142 0.000 0.757 444 E CB 1.994 31.667 29.700 -0.044 0.000 1.231 444 E HN 0.683 nan 8.360 nan 0.000 0.439 445 A N 2.307 125.091 122.820 -0.060 0.000 2.567 445 A HA 0.004 4.323 4.320 -0.002 0.000 0.240 445 A C 0.368 177.965 177.584 0.021 0.000 1.053 445 A CA 1.029 53.055 52.037 -0.019 0.000 0.755 445 A CB -0.623 18.370 19.000 -0.011 0.000 0.978 445 A HN 0.996 nan 8.150 nan 0.000 0.507 446 N N -1.093 117.638 118.700 0.051 0.000 2.972 446 N HA -0.195 4.544 4.740 -0.002 0.000 0.225 446 N C 0.180 175.752 175.510 0.103 0.000 0.883 446 N CA 1.620 54.712 53.050 0.069 0.000 1.010 446 N CB -1.142 37.373 38.487 0.046 0.000 1.052 446 N HN 0.852 nan 8.380 nan 0.000 0.598 447 K N 1.746 122.234 120.400 0.146 0.000 2.237 447 K HA 0.276 4.595 4.320 -0.002 0.000 0.270 447 K C -0.362 176.423 176.600 0.308 0.000 1.015 447 K CA -0.273 56.143 56.287 0.214 0.000 0.949 447 K CB 0.592 33.236 32.500 0.241 0.000 0.976 447 K HN 0.080 nan 8.250 nan 0.000 0.472 448 R N 4.000 124.601 120.500 0.168 0.000 2.254 448 R HA 0.252 4.591 4.340 -0.002 0.000 0.318 448 R C -2.139 174.037 176.300 -0.207 0.000 1.031 448 R CA -1.871 54.243 56.100 0.025 0.000 0.905 448 R CB 0.802 31.101 30.300 -0.002 0.000 1.050 448 R HN 0.526 nan 8.270 nan 0.000 0.456 449 P HA -0.040 nan 4.420 nan 0.000 0.271 449 P C -0.456 176.572 177.300 -0.453 0.000 1.216 449 P CA -0.496 61.898 63.100 -1.178 0.000 0.776 449 P CB 0.636 31.559 31.700 -1.294 0.000 0.881 450 L N 2.374 123.413 121.223 -0.306 0.000 2.540 450 L HA 0.121 4.460 4.340 -0.002 0.000 0.276 450 L C 0.566 177.373 176.870 -0.105 0.000 1.212 450 L CA 0.989 55.753 54.840 -0.127 0.000 0.893 450 L CB -0.004 42.026 42.059 -0.048 0.000 1.138 450 L HN 0.411 nan 8.230 nan 0.000 0.491 451 S N 1.997 117.654 115.700 -0.072 0.000 2.664 451 S HA 0.559 5.028 4.470 -0.002 0.000 0.304 451 S C 0.622 175.195 174.600 -0.044 0.000 1.099 451 S CA -0.293 57.872 58.200 -0.058 0.000 1.003 451 S CB 1.669 64.836 63.200 -0.054 0.000 1.092 451 S HN 0.731 nan 8.310 nan 0.000 0.525 452 S N 1.549 117.215 115.700 -0.058 0.000 2.559 452 S HA 0.297 4.766 4.470 -0.002 0.000 0.226 452 S C 0.287 174.848 174.600 -0.065 0.000 1.000 452 S CA -0.298 57.867 58.200 -0.058 0.000 0.948 452 S CB -0.110 63.044 63.200 -0.076 0.000 0.870 452 S HN 0.658 nan 8.310 nan 0.000 0.497 453 M N 2.097 121.661 119.600 -0.060 0.000 2.252 453 M HA 0.073 4.552 4.480 -0.002 0.000 0.348 453 M C -0.175 176.099 176.300 -0.044 0.000 1.334 453 M CA 0.608 55.879 55.300 -0.048 0.000 1.071 453 M CB 0.253 32.840 32.600 -0.022 0.000 1.763 453 M HN -0.055 nan 8.290 nan 0.000 0.452 454 S N 3.741 119.406 115.700 -0.059 0.000 2.327 454 S HA 0.280 4.749 4.470 -0.002 0.000 0.203 454 S C -2.397 172.153 174.600 -0.084 0.000 1.326 454 S CA -1.063 57.098 58.200 -0.066 0.000 1.248 454 S CB 0.004 63.158 63.200 -0.077 0.000 1.199 454 S HN 0.489 nan 8.310 nan 0.000 0.422 455 P HA 0.244 nan 4.420 nan 0.000 0.271 455 P C -0.507 176.787 177.300 -0.010 0.000 1.220 455 P CA 0.255 63.366 63.100 0.017 0.000 0.768 455 P CB 0.790 32.548 31.700 0.098 0.000 0.848 456 T N 3.813 118.353 114.554 -0.023 0.000 2.909 456 T HA 0.607 4.956 4.350 -0.002 0.000 0.299 456 T C -0.112 174.592 174.700 0.006 0.000 1.073 456 T CA -0.366 61.723 62.100 -0.019 0.000 0.999 456 T CB 1.071 69.912 68.868 -0.045 0.000 1.098 456 T HN 0.227 nan 8.240 nan 0.000 0.477 457 I N 1.982 122.562 120.570 0.017 0.000 2.498 457 I HA 0.543 4.712 4.170 -0.002 0.000 0.290 457 I C -0.798 175.348 176.117 0.047 0.000 1.032 457 I CA -1.101 60.220 61.300 0.035 0.000 1.073 457 I CB 2.130 40.155 38.000 0.041 0.000 1.251 457 I HN 0.259 nan 8.210 nan 0.000 0.426 458 V N 6.776 126.735 119.914 0.075 0.000 2.459 458 V HA 0.488 4.607 4.120 -0.002 0.000 0.295 458 V C -0.048 176.149 176.094 0.171 0.000 1.029 458 V CA -0.585 61.789 62.300 0.123 0.000 0.874 458 V CB 1.810 33.744 31.823 0.186 0.000 0.985 458 V HN 0.459 nan 8.190 nan 0.000 0.438 459 L N 4.228 125.522 121.223 0.120 0.000 2.325 459 L HA 0.666 5.005 4.340 -0.002 0.000 0.278 459 L C -0.204 176.683 176.870 0.029 0.000 1.023 459 L CA -0.657 54.241 54.840 0.097 0.000 0.811 459 L CB 1.811 43.899 42.059 0.049 0.000 1.249 459 L HN 0.582 nan 8.230 nan 0.000 0.431 460 K N 2.983 123.375 120.400 -0.014 0.000 2.463 460 K HA 0.277 4.596 4.320 -0.002 0.000 0.255 460 K C -0.458 176.088 176.600 -0.090 0.000 0.942 460 K CA -0.518 55.670 56.287 -0.165 0.000 0.814 460 K CB 0.847 33.083 32.500 -0.440 0.000 1.122 460 K HN 0.643 nan 8.250 nan 0.000 0.425 461 N N 4.024 122.675 118.700 -0.083 0.000 2.727 461 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 461 N C -0.777 174.719 175.510 -0.024 0.000 1.048 461 N CA 1.198 54.217 53.050 -0.051 0.000 0.714 461 N CB -1.040 37.414 38.487 -0.056 0.000 0.959 461 N HN 0.953 nan 8.380 nan 0.000 0.544 462 N N -2.308 116.384 118.700 -0.013 0.000 2.909 462 N HA -0.178 4.561 4.740 -0.002 0.000 0.242 462 N C -0.511 175.011 175.510 0.020 0.000 0.975 462 N CA 1.436 54.489 53.050 0.005 0.000 0.921 462 N CB -0.617 37.872 38.487 0.003 0.000 1.112 462 N HN 0.620 nan 8.380 nan 0.000 0.581 463 K N 0.313 120.727 120.400 0.024 0.000 2.203 463 K HA 0.547 4.866 4.320 -0.002 0.000 0.251 463 K C 0.106 176.751 176.600 0.074 0.000 0.944 463 K CA -0.727 55.585 56.287 0.041 0.000 0.829 463 K CB 2.301 34.817 32.500 0.026 0.000 1.125 463 K HN -0.176 nan 8.250 nan 0.000 0.430 464 V N 3.591 123.554 119.914 0.082 0.000 2.644 464 V HA -0.124 3.995 4.120 -0.002 0.000 0.305 464 V C 0.403 176.592 176.094 0.159 0.000 1.053 464 V CA 0.917 63.282 62.300 0.107 0.000 1.186 464 V CB -0.168 31.714 31.823 0.098 0.000 0.895 464 V HN 0.744 nan 8.190 nan 0.000 0.490 465 F N 5.392 125.342 119.950 -0.000 0.000 2.537 465 F HA 0.481 5.007 4.527 -0.001 0.000 0.275 465 F C 0.395 176.203 175.800 0.013 0.000 0.947 465 F CA 0.361 58.358 58.000 -0.005 0.000 1.238 465 F CB 0.511 39.506 39.000 -0.008 0.000 1.071 465 F HN 0.249 nan 8.300 nan 0.000 0.749 466 L N 1.387 122.558 121.223 -0.087 0.000 2.401 466 L HA 0.601 4.940 4.340 -0.002 0.000 0.266 466 L C -1.403 175.456 176.870 -0.019 0.000 0.991 466 L CA -1.118 53.628 54.840 -0.156 0.000 0.818 466 L CB 2.387 44.338 42.059 -0.181 0.000 1.321 466 L HN -0.375 nan 8.230 nan 0.000 0.413 467 V N 3.018 122.931 119.914 -0.002 0.000 2.444 467 V HA 0.697 4.816 4.120 -0.002 0.000 0.294 467 V C -0.513 175.608 176.094 0.044 0.000 1.022 467 V CA -0.643 61.683 62.300 0.044 0.000 0.850 467 V CB 2.195 34.065 31.823 0.079 0.000 0.992 467 V HN 0.493 nan 8.190 nan 0.000 0.426 468 V N 3.482 123.409 119.914 0.022 0.000 3.120 468 V HA 1.045 5.164 4.120 -0.002 0.000 0.303 468 V C -0.179 175.705 176.094 -0.351 0.000 1.238 468 V CA 0.625 62.874 62.300 -0.085 0.000 1.008 468 V CB 2.269 34.037 31.823 -0.092 0.000 1.064 468 V HN 1.249 nan 8.190 nan 0.000 0.434 469 G N 2.280 110.641 108.800 -0.731 0.000 2.441 469 G HA2 0.650 4.609 3.960 -0.002 0.000 0.294 469 G HA3 0.650 4.609 3.960 -0.002 0.000 0.294 469 G C -1.365 173.108 174.900 -0.712 0.000 1.393 469 G CA 0.206 44.625 45.100 -1.136 0.000 0.796 469 G HN 1.462 nan 8.290 nan 0.000 0.494 470 S N -0.134 115.335 115.700 -0.385 0.000 2.565 470 S HA 0.804 5.273 4.470 -0.002 0.000 0.274 470 S C -2.998 171.567 174.600 -0.058 0.000 1.144 470 S CA -0.647 57.477 58.200 -0.127 0.000 0.849 470 S CB 2.381 65.505 63.200 -0.127 0.000 1.103 470 S HN 0.587 nan 8.310 nan 0.000 0.455 471 P HA 0.571 nan 4.420 nan 0.000 0.279 471 P C 0.375 177.613 177.300 -0.103 0.000 1.282 471 P CA 0.292 63.363 63.100 -0.049 0.000 0.788 471 P CB 0.683 32.373 31.700 -0.018 0.000 1.139 472 G N -2.483 106.224 108.800 -0.155 0.000 2.240 472 G HA2 0.235 4.194 3.960 -0.002 0.000 0.181 472 G HA3 0.235 4.194 3.960 -0.002 0.000 0.181 472 G C 0.557 175.248 174.900 -0.350 0.000 1.028 472 G CA 0.481 45.463 45.100 -0.198 0.000 0.760 472 G HN 0.859 nan 8.290 nan 0.000 0.508 473 G N 0.650 109.129 108.800 -0.534 0.000 2.622 473 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.307 473 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.307 473 G C 1.876 176.486 174.900 -0.484 0.000 1.226 473 G CA 2.565 47.071 45.100 -0.990 0.000 0.997 473 G HN 1.968 nan 8.290 nan 0.000 0.551 474 S N 0.135 115.634 115.700 -0.335 0.000 2.419 474 S HA -0.099 4.370 4.470 -0.002 0.000 0.235 474 S C 2.081 176.653 174.600 -0.047 0.000 1.019 474 S CA 2.018 60.189 58.200 -0.048 0.000 0.982 474 S CB -0.146 63.140 63.200 0.143 0.000 0.789 474 S HN 0.690 nan 8.310 nan 0.000 0.490 475 R N 0.787 121.140 120.500 -0.245 0.000 2.307 475 R HA 0.417 4.756 4.340 -0.002 0.000 0.199 475 R C 1.840 178.033 176.300 -0.180 0.000 1.000 475 R CA 0.435 56.317 56.100 -0.364 0.000 1.023 475 R CB -0.724 29.275 30.300 -0.501 0.000 0.908 475 R HN 0.494 nan 8.270 nan 0.000 0.473 476 I N 0.179 120.657 120.570 -0.154 0.000 2.163 476 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 476 I C 1.822 177.885 176.117 -0.091 0.000 1.085 476 I CA 1.547 62.771 61.300 -0.127 0.000 1.347 476 I CB -0.248 37.676 38.000 -0.126 0.000 1.044 476 I HN 0.104 nan 8.210 nan 0.000 0.408 477 I N 0.580 121.118 120.570 -0.053 0.000 2.163 477 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 477 I C 2.781 178.878 176.117 -0.033 0.000 1.085 477 I CA 2.185 63.465 61.300 -0.033 0.000 1.347 477 I CB -0.769 37.231 38.000 -0.001 0.000 1.044 477 I HN 0.419 nan 8.210 nan 0.000 0.408 478 T N -2.877 111.677 114.554 0.001 0.000 2.857 478 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 478 T C 1.859 176.494 174.700 -0.108 0.000 1.048 478 T CA 1.671 63.756 62.100 -0.026 0.000 1.139 478 T CB -0.796 68.135 68.868 0.105 0.000 0.874 478 T HN 0.204 nan 8.240 nan 0.000 0.455 479 T N 1.899 116.390 114.554 -0.105 0.000 2.684 479 T HA -0.067 4.282 4.350 -0.002 0.000 0.267 479 T C 2.101 176.733 174.700 -0.113 0.000 1.036 479 T CA 1.509 63.536 62.100 -0.122 0.000 1.148 479 T CB -0.640 68.157 68.868 -0.118 0.000 0.863 479 T HN 0.256 nan 8.240 nan 0.000 0.436 480 V N 2.354 122.203 119.914 -0.109 0.000 2.358 480 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 480 V C 2.461 178.504 176.094 -0.085 0.000 1.047 480 V CA 1.736 63.971 62.300 -0.108 0.000 1.035 480 V CB -0.843 30.906 31.823 -0.122 0.000 0.658 480 V HN 0.525 nan 8.190 nan 0.000 0.452 481 L N -0.667 120.509 121.223 -0.078 0.000 2.141 481 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 481 L C 2.213 179.042 176.870 -0.068 0.000 1.094 481 L CA 1.704 56.507 54.840 -0.063 0.000 0.763 481 L CB -1.178 40.851 42.059 -0.049 0.000 0.908 481 L HN 0.222 nan 8.230 nan 0.000 0.437 482 Q N 0.237 119.976 119.800 -0.101 0.000 2.079 482 Q HA -0.114 4.226 4.340 -0.002 0.000 0.200 482 Q C 2.357 178.334 176.000 -0.039 0.000 0.974 482 Q CA 1.871 57.619 55.803 -0.092 0.000 0.840 482 Q CB -0.298 28.328 28.738 -0.186 0.000 0.898 482 Q HN 0.537 nan 8.270 nan 0.000 0.430 483 V N 1.021 120.905 119.914 -0.051 0.000 2.287 483 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 483 V C 2.116 178.195 176.094 -0.026 0.000 1.053 483 V CA 1.677 63.956 62.300 -0.034 0.000 1.027 483 V CB -0.486 31.306 31.823 -0.052 0.000 0.646 483 V HN 0.355 nan 8.190 nan 0.000 0.447 484 I N 0.023 120.573 120.570 -0.034 0.000 2.179 484 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 484 I C 2.741 178.845 176.117 -0.022 0.000 1.088 484 I CA 1.876 63.166 61.300 -0.017 0.000 1.357 484 I CB -0.476 37.516 38.000 -0.014 0.000 1.051 484 I HN 0.345 nan 8.210 nan 0.000 0.409 485 S N 1.098 116.769 115.700 -0.049 0.000 2.368 485 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 485 S C 1.902 176.397 174.600 -0.176 0.000 1.030 485 S CA 1.748 59.875 58.200 -0.122 0.000 0.999 485 S CB -0.338 62.806 63.200 -0.093 0.000 0.844 485 S HN 0.393 nan 8.310 nan 0.000 0.459 486 N N 1.112 119.808 118.700 -0.007 0.000 2.094 486 N HA -0.083 4.656 4.740 -0.002 0.000 0.191 486 N C 1.742 177.293 175.510 0.067 0.000 1.023 486 N CA 1.507 54.635 53.050 0.129 0.000 0.857 486 N CB -0.862 37.712 38.487 0.145 0.000 1.013 486 N HN 0.326 nan 8.380 nan 0.000 0.426 487 V N 1.146 121.077 119.914 0.028 0.000 2.283 487 V HA -0.095 4.024 4.120 -0.002 0.000 0.243 487 V C 2.239 178.374 176.094 0.067 0.000 1.039 487 V CA 1.171 63.506 62.300 0.058 0.000 1.016 487 V CB -0.293 31.562 31.823 0.054 0.000 0.650 487 V HN 0.187 nan 8.190 nan 0.000 0.449 488 I N -0.144 120.441 120.570 0.026 0.000 2.277 488 I HA -0.143 4.026 4.170 -0.002 0.000 0.243 488 I C 2.218 178.274 176.117 -0.102 0.000 1.094 488 I CA 1.408 62.706 61.300 -0.003 0.000 1.393 488 I CB -0.376 37.622 38.000 -0.004 0.000 1.078 488 I HN 0.312 nan 8.210 nan 0.000 0.417 489 D N 0.086 120.326 120.400 -0.266 0.000 2.137 489 D HA -0.118 4.521 4.640 -0.002 0.000 0.202 489 D C 1.535 177.639 176.300 -0.327 0.000 0.970 489 D CA 1.553 55.286 54.000 -0.445 0.000 0.837 489 D CB 0.073 40.327 40.800 -0.910 0.000 0.981 489 D HN 0.358 nan 8.370 nan 0.000 0.475 490 Y N -0.195 120.126 120.300 0.034 0.000 2.467 490 Y HA 0.199 4.748 4.550 -0.002 0.000 0.250 490 Y C 0.166 176.081 175.900 0.025 0.000 1.155 490 Y CA -0.745 57.371 58.100 0.028 0.000 1.249 490 Y CB -0.518 37.958 38.460 0.028 0.000 1.146 490 Y HN -0.169 nan 8.280 nan 0.000 0.524 491 N N -0.272 118.500 118.700 0.118 0.000 2.725 491 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 491 N C -0.534 175.023 175.510 0.080 0.000 1.103 491 N CA 0.521 53.624 53.050 0.088 0.000 0.707 491 N CB -1.134 37.395 38.487 0.070 0.000 1.043 491 N HN 0.275 nan 8.380 nan 0.000 0.553 492 M N 0.696 120.352 119.600 0.093 0.000 2.243 492 M HA 0.110 4.589 4.480 -0.002 0.000 0.341 492 M C 1.018 177.328 176.300 0.016 0.000 1.130 492 M CA -0.309 55.025 55.300 0.057 0.000 1.162 492 M CB 0.423 33.067 32.600 0.074 0.000 1.497 492 M HN 0.251 nan 8.290 nan 0.000 0.456 493 N N 1.467 120.154 118.700 -0.021 0.000 2.317 493 N HA 0.041 4.780 4.740 -0.002 0.000 0.245 493 N C 0.417 175.891 175.510 -0.059 0.000 1.294 493 N CA -0.390 52.619 53.050 -0.068 0.000 0.924 493 N CB 0.491 38.904 38.487 -0.125 0.000 1.186 493 N HN 0.643 nan 8.380 nan 0.000 0.495 494 I N -0.251 120.270 120.570 -0.082 0.000 2.286 494 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 494 I C 1.767 177.867 176.117 -0.029 0.000 1.115 494 I CA 1.391 62.657 61.300 -0.057 0.000 1.392 494 I CB -0.699 37.268 38.000 -0.055 0.000 1.065 494 I HN 0.650 nan 8.210 nan 0.000 0.418 495 S N 0.184 115.867 115.700 -0.028 0.000 2.356 495 S HA -0.211 4.258 4.470 -0.002 0.000 0.223 495 S C 1.864 176.460 174.600 -0.008 0.000 1.032 495 S CA 1.610 59.803 58.200 -0.012 0.000 1.005 495 S CB -0.376 62.815 63.200 -0.014 0.000 0.867 495 S HN 0.546 nan 8.310 nan 0.000 0.449 496 E N 1.277 121.470 120.200 -0.012 0.000 2.077 496 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 496 E C 2.342 178.950 176.600 0.014 0.000 0.989 496 E CA 1.048 57.450 56.400 0.002 0.000 0.800 496 E CB -0.269 29.432 29.700 0.003 0.000 0.746 496 E HN 0.508 nan 8.360 nan 0.000 0.452 497 A N 0.757 123.584 122.820 0.012 0.000 1.933 497 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 497 A C 2.448 180.037 177.584 0.008 0.000 1.175 497 A CA 1.139 53.188 52.037 0.020 0.000 0.628 497 A CB -0.446 18.557 19.000 0.005 0.000 0.814 497 A HN 0.125 nan 8.150 nan 0.000 0.444 498 V N -0.406 119.507 119.914 -0.001 0.000 2.488 498 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 498 V C 2.685 178.781 176.094 0.004 0.000 1.046 498 V CA 2.105 64.402 62.300 -0.004 0.000 1.053 498 V CB -0.477 31.345 31.823 -0.002 0.000 0.679 498 V HN 0.542 nan 8.190 nan 0.000 0.458 499 S N 0.193 115.898 115.700 0.009 0.000 2.406 499 S HA 0.100 4.569 4.470 -0.002 0.000 0.228 499 S C 1.262 175.875 174.600 0.021 0.000 1.020 499 S CA 0.575 58.784 58.200 0.015 0.000 0.965 499 S CB -0.365 62.843 63.200 0.014 0.000 0.798 499 S HN 0.592 nan 8.310 nan 0.000 0.488 500 A N 3.184 126.018 122.820 0.023 0.000 2.565 500 A HA 0.262 4.581 4.320 -0.002 0.000 0.237 500 A C -2.356 175.249 177.584 0.036 0.000 1.053 500 A CA -0.859 51.198 52.037 0.033 0.000 0.755 500 A CB -0.474 18.552 19.000 0.044 0.000 0.980 500 A HN 0.134 nan 8.150 nan 0.000 0.506 501 P HA 0.138 nan 4.420 nan 0.000 0.265 501 P C -0.316 177.019 177.300 0.059 0.000 1.187 501 P CA 0.480 63.616 63.100 0.061 0.000 0.766 501 P CB 0.412 32.161 31.700 0.082 0.000 0.820 502 R N 2.075 122.595 120.500 0.034 0.000 2.664 502 R HA 0.637 4.976 4.340 -0.002 0.000 0.286 502 R C -0.160 176.168 176.300 0.046 0.000 0.967 502 R CA -0.643 55.436 56.100 -0.035 0.000 0.933 502 R CB 0.970 31.220 30.300 -0.084 0.000 1.146 502 R HN 0.465 nan 8.270 nan 0.000 0.468 503 F N -0.882 119.087 119.950 0.032 0.000 2.613 503 F HA 0.700 5.226 4.527 -0.002 0.000 0.342 503 F C -0.511 175.355 175.800 0.110 0.000 1.066 503 F CA -1.185 56.837 58.000 0.037 0.000 1.002 503 F CB 1.252 40.238 39.000 -0.023 0.000 1.319 503 F HN 0.493 nan 8.300 nan 0.000 0.495 504 H N 1.247 120.449 119.070 0.220 0.000 3.087 504 H HA 0.556 5.111 4.556 -0.002 0.000 0.348 504 H C -1.979 173.450 175.328 0.168 0.000 1.092 504 H CA -0.876 55.236 56.048 0.107 0.000 1.285 504 H CB 1.731 31.512 29.762 0.031 0.000 1.875 504 H HN 0.978 nan 8.280 nan 0.000 0.512 505 M N 4.691 124.078 119.600 -0.354 0.000 2.204 505 M HA 0.283 4.762 4.480 -0.002 0.000 0.293 505 M C -1.141 174.933 176.300 -0.376 0.000 0.994 505 M CA -0.120 55.035 55.300 -0.242 0.000 0.925 505 M CB 1.690 34.312 32.600 0.036 0.000 1.577 505 M HN 0.767 nan 8.290 nan 0.000 0.439 506 Q N 3.716 123.369 119.800 -0.245 0.000 2.135 506 Q HA 0.284 4.623 4.340 -0.002 0.000 0.222 506 Q C 0.209 176.361 176.000 0.254 0.000 0.808 506 Q CA -0.043 55.751 55.803 -0.015 0.000 1.049 506 Q CB -0.011 28.776 28.738 0.082 0.000 1.168 506 Q HN 0.937 nan 8.270 nan 0.000 0.483 507 W N 1.044 122.333 121.300 -0.019 0.000 0.426 507 W HA -0.324 4.335 4.660 -0.001 0.000 0.214 507 W C -1.449 175.084 176.519 0.023 0.000 0.914 507 W CA 1.507 58.859 57.345 0.012 0.000 0.347 507 W CB -1.215 28.254 29.460 0.015 0.000 1.904 507 W HN 0.178 nan 8.180 nan 0.000 1.103 508 L N 2.506 123.590 121.223 -0.231 0.000 2.349 508 L HA 0.470 4.809 4.340 -0.002 0.000 0.278 508 L C -1.696 175.128 176.870 -0.077 0.000 0.996 508 L CA -2.113 52.514 54.840 -0.355 0.000 0.825 508 L CB 1.516 43.189 42.059 -0.642 0.000 1.243 508 L HN -0.233 nan 8.230 nan 0.000 0.412 509 P HA -0.008 nan 4.420 nan 0.000 0.272 509 P C -0.846 176.415 177.300 -0.065 0.000 1.223 509 P CA -0.289 62.766 63.100 -0.076 0.000 0.784 509 P CB 0.941 32.631 31.700 -0.017 0.000 0.923 510 D N 1.756 122.103 120.400 -0.088 0.000 2.508 510 D HA 0.071 4.710 4.640 -0.002 0.000 0.224 510 D C -0.093 176.221 176.300 0.022 0.000 1.171 510 D CA 0.110 54.087 54.000 -0.039 0.000 1.006 510 D CB -0.335 40.423 40.800 -0.069 0.000 1.073 510 D HN 0.439 nan 8.370 nan 0.000 0.513 511 E N 1.271 121.507 120.200 0.060 0.000 2.392 511 E HA 0.334 4.683 4.350 -0.002 0.000 0.279 511 E C -1.526 175.141 176.600 0.112 0.000 0.964 511 E CA -1.116 55.337 56.400 0.087 0.000 0.777 511 E CB 1.075 30.813 29.700 0.063 0.000 1.249 511 E HN 0.064 nan 8.360 nan 0.000 0.449 512 L N 2.314 123.607 121.223 0.116 0.000 2.264 512 L HA 0.392 4.731 4.340 -0.002 0.000 0.287 512 L C -0.215 176.700 176.870 0.075 0.000 1.039 512 L CA -0.270 54.604 54.840 0.057 0.000 0.829 512 L CB 0.774 42.773 42.059 -0.100 0.000 1.211 512 L HN 0.633 nan 8.230 nan 0.000 0.427 513 R N 6.220 126.799 120.500 0.132 0.000 2.298 513 R HA 0.626 4.965 4.340 -0.002 0.000 0.310 513 R C -0.597 175.792 176.300 0.148 0.000 1.068 513 R CA -0.305 55.882 56.100 0.146 0.000 0.957 513 R CB 0.486 30.914 30.300 0.215 0.000 1.003 513 R HN 0.817 nan 8.270 nan 0.000 0.454 514 I N -0.921 119.705 120.570 0.092 0.000 3.322 514 I HA 0.569 4.738 4.170 -0.002 0.000 0.313 514 I C -1.032 175.111 176.117 0.042 0.000 1.129 514 I CA -1.248 60.103 61.300 0.085 0.000 0.963 514 I CB 2.355 40.391 38.000 0.061 0.000 1.273 514 I HN 0.530 nan 8.210 nan 0.000 0.473 515 E N 1.127 121.347 120.200 0.034 0.000 2.235 515 E HA 0.330 4.679 4.350 -0.002 0.000 0.265 515 E C -1.162 175.412 176.600 -0.044 0.000 0.940 515 E CA -1.125 55.275 56.400 0.001 0.000 0.819 515 E CB 2.033 31.746 29.700 0.023 0.000 1.206 515 E HN 0.397 nan 8.360 nan 0.000 0.409 516 K N 1.501 121.827 120.400 -0.125 0.000 2.489 516 K HA -0.052 4.267 4.320 -0.002 0.000 0.278 516 K C -0.634 175.802 176.600 -0.274 0.000 1.000 516 K CA 0.219 56.299 56.287 -0.345 0.000 1.012 516 K CB 0.070 32.266 32.500 -0.506 0.000 0.903 516 K HN 0.523 nan 8.250 nan 0.000 0.485 517 F N 0.846 120.805 119.950 0.014 0.000 2.973 517 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 517 F C 1.276 177.084 175.800 0.013 0.000 0.737 517 F CA 0.992 58.999 58.000 0.011 0.000 1.151 517 F CB -2.028 36.977 39.000 0.009 0.000 1.440 517 F HN 0.826 nan 8.300 nan 0.000 0.367 518 G N -0.859 108.015 108.800 0.124 0.000 2.603 518 G HA2 0.223 4.182 3.960 -0.002 0.000 0.214 518 G HA3 0.223 4.182 3.960 -0.002 0.000 0.214 518 G C 0.508 175.454 174.900 0.077 0.000 1.140 518 G CA 0.728 45.887 45.100 0.099 0.000 0.800 518 G HN 0.370 nan 8.290 nan 0.000 0.533 519 M N 1.392 121.029 119.600 0.060 0.000 2.224 519 M HA 0.395 4.874 4.480 -0.002 0.000 0.281 519 M C -2.775 173.545 176.300 0.033 0.000 1.025 519 M CA -2.064 53.256 55.300 0.033 0.000 0.954 519 M CB 3.123 35.729 32.600 0.010 0.000 1.639 519 M HN -0.176 nan 8.290 nan 0.000 0.461 520 P HA 0.277 nan 4.420 nan 0.000 0.276 520 P C 0.070 177.379 177.300 0.015 0.000 1.252 520 P CA -0.129 62.988 63.100 0.027 0.000 0.802 520 P CB 0.823 32.535 31.700 0.019 0.000 1.035 521 A N 2.039 124.871 122.820 0.019 0.000 1.903 521 A HA -0.279 4.040 4.320 -0.002 0.000 0.219 521 A C 1.690 179.278 177.584 0.006 0.000 1.191 521 A CA 2.606 54.651 52.037 0.013 0.000 0.638 521 A CB -1.659 17.350 19.000 0.015 0.000 0.823 521 A HN 0.587 nan 8.150 nan 0.000 0.451 522 D N -0.699 119.703 120.400 0.004 0.000 2.117 522 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 522 D C 1.876 178.173 176.300 -0.005 0.000 0.987 522 D CA 1.376 55.376 54.000 -0.000 0.000 0.829 522 D CB -0.293 40.505 40.800 -0.002 0.000 0.961 522 D HN 0.252 nan 8.370 nan 0.000 0.460 523 V N 0.749 120.656 119.914 -0.012 0.000 2.307 523 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 523 V C 2.155 178.234 176.094 -0.025 0.000 1.045 523 V CA 1.487 63.772 62.300 -0.026 0.000 1.024 523 V CB -0.394 31.406 31.823 -0.039 0.000 0.651 523 V HN 0.174 nan 8.190 nan 0.000 0.449 524 K N -0.018 120.373 120.400 -0.015 0.000 2.063 524 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 524 K C 1.910 178.516 176.600 0.009 0.000 1.048 524 K CA 1.843 58.126 56.287 -0.007 0.000 0.928 524 K CB -0.376 32.124 32.500 -0.000 0.000 0.713 524 K HN 0.446 nan 8.250 nan 0.000 0.442 525 D N 0.592 120.997 120.400 0.009 0.000 2.117 525 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 525 D C 1.663 177.974 176.300 0.019 0.000 0.987 525 D CA 0.957 54.966 54.000 0.013 0.000 0.829 525 D CB -0.292 40.513 40.800 0.009 0.000 0.961 525 D HN 0.139 nan 8.370 nan 0.000 0.460 526 N N 0.263 118.971 118.700 0.015 0.000 2.142 526 N HA -0.036 4.703 4.740 -0.002 0.000 0.186 526 N C 2.072 177.611 175.510 0.048 0.000 1.023 526 N CA 0.336 53.398 53.050 0.021 0.000 0.852 526 N CB -0.233 38.259 38.487 0.009 0.000 0.998 526 N HN 0.235 nan 8.380 nan 0.000 0.424 527 L N 0.544 121.802 121.223 0.058 0.000 2.093 527 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 527 L C 2.168 179.162 176.870 0.207 0.000 1.085 527 L CA 0.995 55.932 54.840 0.162 0.000 0.755 527 L CB -0.677 41.406 42.059 0.041 0.000 0.904 527 L HN 0.119 nan 8.230 nan 0.000 0.435 528 T N -0.727 113.892 114.554 0.108 0.000 2.746 528 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 528 T C 1.911 176.634 174.700 0.039 0.000 1.039 528 T CA 1.001 63.147 62.100 0.078 0.000 1.142 528 T CB -0.074 68.822 68.868 0.046 0.000 0.866 528 T HN 0.117 nan 8.240 nan 0.000 0.444 529 K N 0.810 121.228 120.400 0.030 0.000 2.360 529 K HA 0.129 4.448 4.320 -0.002 0.000 0.201 529 K C 2.017 178.612 176.600 -0.008 0.000 1.046 529 K CA 0.784 57.077 56.287 0.009 0.000 0.945 529 K CB -0.258 32.247 32.500 0.009 0.000 0.750 529 K HN 0.464 nan 8.250 nan 0.000 0.464 530 M N -1.358 118.242 119.600 -0.001 0.000 2.447 530 M HA 0.004 4.483 4.480 -0.002 0.000 0.264 530 M C 1.042 177.239 176.300 -0.172 0.000 1.095 530 M CA 1.118 56.383 55.300 -0.058 0.000 1.125 530 M CB 0.374 32.970 32.600 -0.007 0.000 1.389 530 M HN 0.318 nan 8.290 nan 0.000 0.459 531 G N -0.662 108.044 108.800 -0.157 0.000 2.198 531 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.156 531 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.156 531 G C -0.470 174.290 174.900 -0.233 0.000 1.012 531 G CA -0.791 44.194 45.100 -0.192 0.000 0.692 531 G HN 0.306 nan 8.290 nan 0.000 0.492 532 Y N 0.744 121.035 120.300 -0.015 0.000 2.359 532 Y HA 0.521 5.070 4.550 -0.002 0.000 0.330 532 Y C 0.833 176.727 175.900 -0.011 0.000 1.143 532 Y CA -0.158 57.933 58.100 -0.015 0.000 1.318 532 Y CB 1.119 39.562 38.460 -0.027 0.000 1.234 532 Y HN 0.198 nan 8.280 nan 0.000 0.522 533 Q N 3.806 123.699 119.800 0.155 0.000 2.390 533 Q HA 0.414 4.753 4.340 -0.002 0.000 0.249 533 Q C -1.335 174.722 176.000 0.096 0.000 0.996 533 Q CA 0.023 55.881 55.803 0.091 0.000 0.899 533 Q CB 0.052 28.822 28.738 0.052 0.000 1.216 533 Q HN 0.631 nan 8.270 nan 0.000 0.465 534 I N 4.917 125.531 120.570 0.074 0.000 2.395 534 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 534 I C -0.321 175.817 176.117 0.036 0.000 1.023 534 I CA -0.985 60.344 61.300 0.049 0.000 1.350 534 I CB 1.003 39.020 38.000 0.028 0.000 1.409 534 I HN 0.475 nan 8.210 nan 0.000 0.507 535 V N 1.842 121.779 119.914 0.038 0.000 2.588 535 V HA 0.542 4.661 4.120 -0.002 0.000 0.304 535 V C -0.158 175.950 176.094 0.023 0.000 1.042 535 V CA -0.400 61.917 62.300 0.029 0.000 0.877 535 V CB 1.536 33.381 31.823 0.036 0.000 0.996 535 V HN 0.663 nan 8.190 nan 0.000 0.425 536 T N 5.302 119.857 114.554 0.003 0.000 2.771 536 T HA 0.562 4.911 4.350 -0.002 0.000 0.291 536 T C -0.209 174.484 174.700 -0.011 0.000 0.954 536 T CA -0.346 61.746 62.100 -0.014 0.000 1.045 536 T CB 0.810 69.649 68.868 -0.049 0.000 0.917 536 T HN 0.845 nan 8.240 nan 0.000 0.484 537 K N 2.579 122.976 120.400 -0.004 0.000 2.409 537 K HA 0.545 4.864 4.320 -0.002 0.000 0.252 537 K C -2.689 173.905 176.600 -0.010 0.000 1.036 537 K CA -2.325 53.962 56.287 -0.000 0.000 0.871 537 K CB 1.230 33.742 32.500 0.020 0.000 1.374 537 K HN 0.254 nan 8.250 nan 0.000 0.459 538 P HA -0.057 nan 4.420 nan 0.000 0.269 538 P C -0.713 176.581 177.300 -0.009 0.000 1.217 538 P CA -0.486 62.610 63.100 -0.008 0.000 0.783 538 P CB 0.299 32.000 31.700 0.001 0.000 0.898 539 V N -0.105 119.805 119.914 -0.007 0.000 2.814 539 V HA 0.029 4.148 4.120 -0.002 0.000 0.307 539 V C 0.108 176.190 176.094 -0.020 0.000 1.089 539 V CA 0.253 62.549 62.300 -0.006 0.000 1.212 539 V CB -0.531 31.295 31.823 0.006 0.000 0.912 539 V HN 0.322 nan 8.190 nan 0.000 0.497 540 M N 5.130 124.709 119.600 -0.034 0.000 2.088 540 M HA 0.684 5.163 4.480 -0.002 0.000 0.346 540 M C 0.540 176.803 176.300 -0.063 0.000 1.111 540 M CA 0.741 56.001 55.300 -0.066 0.000 1.017 540 M CB 1.069 33.609 32.600 -0.101 0.000 1.568 540 M HN 1.472 nan 8.290 nan 0.000 0.445 541 G N 2.350 111.113 108.800 -0.062 0.000 2.655 541 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.680 541 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.680 541 G C -1.535 173.348 174.900 -0.029 0.000 1.302 541 G CA -0.788 44.277 45.100 -0.058 0.000 0.872 541 G HN 0.750 nan 8.290 nan 0.000 0.540 542 D N -0.750 119.639 120.400 -0.019 0.000 2.584 542 D HA 0.395 5.034 4.640 -0.002 0.000 0.238 542 D C -0.222 176.091 176.300 0.022 0.000 1.302 542 D CA -0.230 53.775 54.000 0.008 0.000 0.884 542 D CB 0.864 41.677 40.800 0.021 0.000 1.456 542 D HN 0.593 nan 8.370 nan 0.000 0.528 543 V N 3.412 123.329 119.914 0.005 0.000 2.488 543 V HA 0.377 4.496 4.120 -0.002 0.000 0.277 543 V C 0.311 176.435 176.094 0.049 0.000 1.046 543 V CA -0.477 61.823 62.300 0.000 0.000 0.986 543 V CB 1.101 32.903 31.823 -0.034 0.000 0.989 543 V HN 0.395 nan 8.190 nan 0.000 0.475 544 N N 4.217 122.986 118.700 0.116 0.000 2.446 544 N HA 0.701 5.440 4.740 -0.002 0.000 0.265 544 N C -0.438 175.157 175.510 0.142 0.000 0.975 544 N CA -0.094 53.039 53.050 0.139 0.000 0.928 544 N CB 2.128 40.722 38.487 0.179 0.000 1.160 544 N HN 0.795 nan 8.380 nan 0.000 0.495 545 A N 2.672 125.540 122.820 0.080 0.000 2.435 545 A HA 0.775 5.094 4.320 -0.002 0.000 0.304 545 A C -0.665 176.951 177.584 0.053 0.000 1.064 545 A CA -0.609 51.460 52.037 0.052 0.000 0.727 545 A CB 1.246 20.246 19.000 0.001 0.000 1.284 545 A HN 0.578 nan 8.150 nan 0.000 0.415 546 I N 0.953 121.551 120.570 0.048 0.000 2.509 546 I HA 0.423 4.592 4.170 -0.002 0.000 0.293 546 I C -0.146 175.967 176.117 -0.005 0.000 1.020 546 I CA -0.387 60.952 61.300 0.064 0.000 1.088 546 I CB 2.118 40.188 38.000 0.118 0.000 1.267 546 I HN 0.791 nan 8.210 nan 0.000 0.430 547 Q N 5.141 124.938 119.800 -0.005 0.000 2.316 547 Q HA 0.622 4.961 4.340 -0.002 0.000 0.264 547 Q C -1.786 174.185 176.000 -0.049 0.000 0.987 547 Q CA -0.663 55.064 55.803 -0.127 0.000 0.852 547 Q CB 2.314 30.954 28.738 -0.163 0.000 1.287 547 Q HN 0.522 nan 8.270 nan 0.000 0.448 548 V N 5.609 125.446 119.914 -0.128 0.000 2.448 548 V HA 0.501 4.620 4.120 -0.002 0.000 0.295 548 V C -0.454 175.602 176.094 -0.064 0.000 1.025 548 V CA -0.633 61.545 62.300 -0.204 0.000 0.859 548 V CB 1.402 33.059 31.823 -0.277 0.000 0.988 548 V HN 0.735 nan 8.190 nan 0.000 0.431 549 L N 6.102 127.273 121.223 -0.087 0.000 2.381 549 L HA 0.591 4.930 4.340 -0.002 0.000 0.268 549 L C -2.640 174.200 176.870 -0.050 0.000 0.997 549 L CA -1.999 52.861 54.840 0.034 0.000 0.818 549 L CB 2.797 44.949 42.059 0.154 0.000 1.310 549 L HN 0.402 nan 8.230 nan 0.000 0.416 550 P HA 0.174 nan 4.420 nan 0.000 0.271 550 P C -1.314 175.978 177.300 -0.013 0.000 1.216 550 P CA -0.343 62.739 63.100 -0.030 0.000 0.771 550 P CB 0.627 32.320 31.700 -0.012 0.000 0.864 551 K N -0.131 120.253 120.400 -0.027 0.000 2.307 551 K HA 0.489 4.808 4.320 -0.002 0.000 0.239 551 K C 1.244 177.838 176.600 -0.010 0.000 1.083 551 K CA -0.730 55.552 56.287 -0.009 0.000 0.913 551 K CB -0.584 31.907 32.500 -0.015 0.000 1.322 551 K HN 0.301 nan 8.250 nan 0.000 0.514 552 T N -2.299 112.253 114.554 -0.004 0.000 2.564 552 T HA -0.238 4.111 4.350 -0.002 0.000 0.264 552 T C 0.886 175.580 174.700 -0.010 0.000 1.100 552 T CA 1.933 64.030 62.100 -0.005 0.000 1.171 552 T CB -0.978 67.888 68.868 -0.003 0.000 0.863 552 T HN 0.744 nan 8.240 nan 0.000 0.430 553 K N 1.507 121.899 120.400 -0.014 0.000 2.413 553 K HA 0.669 4.988 4.320 -0.002 0.000 0.257 553 K C 0.671 177.256 176.600 -0.025 0.000 0.946 553 K CA -0.071 56.206 56.287 -0.017 0.000 0.823 553 K CB 0.736 33.227 32.500 -0.014 0.000 1.109 553 K HN 1.394 nan 8.250 nan 0.000 0.427 554 G N 0.945 109.728 108.800 -0.028 0.000 2.562 554 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.250 554 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.250 554 G C 0.164 175.022 174.900 -0.070 0.000 1.269 554 G CA 0.031 45.108 45.100 -0.039 0.000 0.919 554 G HN 1.524 nan 8.290 nan 0.000 0.574 555 S N -1.318 114.318 115.700 -0.107 0.000 2.566 555 S HA 0.714 5.183 4.470 -0.002 0.000 0.298 555 S C -0.128 174.306 174.600 -0.278 0.000 1.083 555 S CA -0.333 57.716 58.200 -0.251 0.000 0.978 555 S CB 2.160 65.076 63.200 -0.473 0.000 1.073 555 S HN 1.135 nan 8.310 nan 0.000 0.491 556 V N 2.492 122.192 119.914 -0.357 0.000 2.483 556 V HA 0.528 4.647 4.120 -0.002 0.000 0.295 556 V C -1.255 174.474 176.094 -0.607 0.000 1.035 556 V CA -0.582 61.479 62.300 -0.399 0.000 0.896 556 V CB 0.883 32.447 31.823 -0.432 0.000 0.986 556 V HN 0.767 nan 8.190 nan 0.000 0.447 557 F N 3.858 123.584 119.950 -0.375 0.000 2.411 557 F HA 0.620 5.146 4.527 -0.002 0.000 0.352 557 F C -0.395 175.208 175.800 -0.329 0.000 1.123 557 F CA -0.615 57.236 58.000 -0.249 0.000 1.044 557 F CB 1.067 39.983 39.000 -0.138 0.000 1.135 557 F HN 0.340 nan 8.300 nan 0.000 0.461 558 Y N 1.115 121.471 120.300 0.094 0.000 2.377 558 Y HA 0.689 5.238 4.550 -0.002 0.000 0.339 558 Y C 0.549 176.476 175.900 0.044 0.000 1.011 558 Y CA -1.268 56.861 58.100 0.048 0.000 1.093 558 Y CB 2.008 40.468 38.460 -0.001 0.000 1.201 558 Y HN 0.676 nan 8.280 nan 0.000 0.455 559 G N 0.428 109.340 108.800 0.187 0.000 2.453 559 G HA2 0.544 4.503 3.960 -0.002 0.000 0.323 559 G HA3 0.544 4.503 3.960 -0.002 0.000 0.323 559 G C -1.335 173.616 174.900 0.086 0.000 1.198 559 G CA -0.818 44.350 45.100 0.113 0.000 0.959 559 G HN 0.492 nan 8.290 nan 0.000 0.482 560 S N -0.433 115.304 115.700 0.061 0.000 2.575 560 S HA 0.690 5.159 4.470 -0.002 0.000 0.278 560 S C 0.202 174.828 174.600 0.043 0.000 1.139 560 S CA -0.334 57.892 58.200 0.044 0.000 0.954 560 S CB 1.220 64.436 63.200 0.027 0.000 1.054 560 S HN 1.153 nan 8.310 nan 0.000 0.483 561 T N 1.052 115.629 114.554 0.040 0.000 2.862 561 T HA 0.520 4.869 4.350 -0.002 0.000 0.276 561 T C -0.539 174.179 174.700 0.031 0.000 0.974 561 T CA -0.649 61.475 62.100 0.040 0.000 0.966 561 T CB 0.933 69.823 68.868 0.037 0.000 1.072 561 T HN 0.496 nan 8.240 nan 0.000 0.538 562 D N 0.604 121.022 120.400 0.030 0.000 2.233 562 D HA 0.343 4.982 4.640 -0.002 0.000 0.240 562 D C -1.661 174.652 176.300 0.022 0.000 1.074 562 D CA -2.305 51.708 54.000 0.022 0.000 0.838 562 D CB 1.841 42.652 40.800 0.018 0.000 1.124 562 D HN 0.182 nan 8.370 nan 0.000 0.475 563 P HA -0.046 nan 4.420 nan 0.000 0.221 563 P C 0.941 178.256 177.300 0.026 0.000 1.145 563 P CA 0.878 63.992 63.100 0.023 0.000 0.795 563 P CB 0.320 32.035 31.700 0.024 0.000 0.775 564 R N -0.589 119.924 120.500 0.022 0.000 2.235 564 R HA -0.004 4.335 4.340 -0.002 0.000 0.213 564 R C 1.402 177.715 176.300 0.021 0.000 1.059 564 R CA 0.424 56.537 56.100 0.021 0.000 0.997 564 R CB -0.281 30.027 30.300 0.013 0.000 0.884 564 R HN 0.268 nan 8.270 nan 0.000 0.462 565 K N 0.000 120.413 120.400 0.021 0.000 2.780 565 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 565 K CA 0.000 56.300 56.287 0.022 0.000 0.838 565 K CB 0.000 32.515 32.500 0.025 0.000 1.064 565 K HN 0.000 nan 8.250 nan 0.000 0.543