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 3hvb_1_B DATA FIRST_RESID 437 DATA SEQUENCE AAQRGDVIAI LQQALETNSF RLLFQPVISL RGDSHENYEV LLRLLNPQGQ DATA SEQUENCE EVPPAEFLHA AKEAGLAEKI DRWVILNSIK LLAEHRAKGH QTKLFVHLSS DATA SEQUENCE ASLQDPGLLP WLGVALKAAR LPPESLVFQI SEADATSYLK QAKQLTQGLA DATA SEQUENCE TLHCQAAISQ FGCSLNPFNA LKHLTVQFIK IDGSFVQDLN QVENQEILKG DATA SEQUENCE LIAELHEQQK LSIVPFVESA SVLATLWQAG ATYIQGYYLQ GPSQAMDYDF DATA SEQUENCE S 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 437 A HA 0.000 nan 4.320 nan 0.000 0.244 437 A C 0.000 177.586 177.584 0.003 0.000 1.274 437 A CA 0.000 52.039 52.037 0.004 0.000 0.836 437 A CB 0.000 19.003 19.000 0.006 0.000 0.831 438 A N 2.039 124.860 122.820 0.002 0.000 2.566 438 A HA 1.010 5.331 4.320 0.001 0.000 0.292 438 A C -0.690 176.895 177.584 0.001 0.000 1.112 438 A CA -0.427 51.612 52.037 0.003 0.000 0.707 438 A CB 1.632 20.635 19.000 0.004 0.000 1.302 438 A HN 1.884 nan 8.150 nan 0.000 0.409 439 Q N -0.793 119.008 119.800 0.002 0.000 2.832 439 Q HA 0.818 5.159 4.340 0.001 0.000 0.331 439 Q C -0.552 175.449 176.000 0.002 0.000 0.833 439 Q CA -0.826 54.978 55.803 0.000 0.000 0.794 439 Q CB 0.488 29.224 28.738 -0.002 0.000 1.387 439 Q HN 0.907 nan 8.270 nan 0.000 0.508 440 R N -1.571 118.929 120.500 0.000 0.000 3.041 440 R HA 0.995 5.336 4.340 0.001 0.000 0.254 440 R C -0.497 175.802 176.300 -0.001 0.000 1.244 440 R CA -0.839 55.263 56.100 0.002 0.000 1.023 440 R CB 0.618 30.919 30.300 0.001 0.000 1.332 440 R HN 1.130 nan 8.270 nan 0.000 0.463 441 G N -0.440 108.361 108.800 0.000 0.000 2.316 441 G HA2 0.225 4.186 3.960 0.001 0.000 0.296 441 G HA3 0.225 4.186 3.960 0.001 0.000 0.296 441 G C -2.039 172.861 174.900 -0.001 0.000 1.399 441 G CA -0.613 44.485 45.100 -0.005 0.000 0.833 441 G HN 0.560 nan 8.290 nan 0.000 0.565 442 D N 0.695 121.090 120.400 -0.007 0.000 2.468 442 D HA 0.334 4.975 4.640 0.001 0.000 0.218 442 D C 1.625 177.924 176.300 -0.002 0.000 1.155 442 D CA -0.390 53.608 54.000 -0.003 0.000 0.924 442 D CB 1.109 41.903 40.800 -0.009 0.000 1.029 442 D HN 0.123 nan 8.370 nan 0.000 0.515 443 V N 4.736 124.660 119.914 0.016 0.000 2.568 443 V HA -0.220 3.901 4.120 0.001 0.000 0.253 443 V C 2.351 178.460 176.094 0.026 0.000 1.072 443 V CA 1.108 63.427 62.300 0.031 0.000 1.084 443 V CB -0.436 31.434 31.823 0.079 0.000 0.676 443 V HN 0.670 nan 8.190 nan 0.000 0.469 444 I N 0.352 120.935 120.570 0.022 0.000 2.315 444 I HA -0.183 3.988 4.170 0.001 0.000 0.248 444 I C 2.707 178.819 176.117 -0.009 0.000 1.117 444 I CA 1.415 62.725 61.300 0.018 0.000 1.404 444 I CB -0.932 37.078 38.000 0.017 0.000 1.071 444 I HN 0.329 nan 8.210 nan 0.000 0.419 445 A N 2.229 125.037 122.820 -0.021 0.000 1.841 445 A HA -0.192 4.129 4.320 0.001 0.000 0.216 445 A C 2.287 179.829 177.584 -0.070 0.000 1.199 445 A CA 1.628 53.641 52.037 -0.040 0.000 0.621 445 A CB -0.928 18.050 19.000 -0.036 0.000 0.835 445 A HN 0.354 nan 8.150 nan 0.000 0.445 446 I N -0.179 120.346 120.570 -0.075 0.000 2.194 446 I HA -0.315 3.856 4.170 0.001 0.000 0.246 446 I C 2.466 178.473 176.117 -0.183 0.000 1.093 446 I CA 1.328 62.554 61.300 -0.123 0.000 1.355 446 I CB -0.775 37.162 38.000 -0.105 0.000 1.046 446 I HN 0.318 nan 8.210 nan 0.000 0.413 447 L N 0.241 121.394 121.223 -0.116 0.000 1.970 447 L HA -0.268 4.073 4.340 0.001 0.000 0.212 447 L C 2.787 179.550 176.870 -0.179 0.000 1.071 447 L CA 1.750 56.520 54.840 -0.116 0.000 0.751 447 L CB -0.744 41.335 42.059 0.034 0.000 0.889 447 L HN 0.301 nan 8.230 nan 0.000 0.432 448 Q N -0.579 119.158 119.800 -0.106 0.000 2.112 448 Q HA -0.319 4.022 4.340 0.001 0.000 0.206 448 Q C 2.120 178.032 176.000 -0.146 0.000 0.987 448 Q CA 2.151 57.895 55.803 -0.098 0.000 0.858 448 Q CB -0.124 28.579 28.738 -0.058 0.000 0.905 448 Q HN 0.425 nan 8.270 nan 0.000 0.420 449 Q N 0.565 120.266 119.800 -0.165 0.000 2.002 449 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 449 Q C 1.890 177.714 176.000 -0.293 0.000 0.988 449 Q CA 2.158 57.849 55.803 -0.186 0.000 0.843 449 Q CB -0.586 28.053 28.738 -0.165 0.000 0.908 449 Q HN 0.317 nan 8.270 nan 0.000 0.420 450 A N 0.047 122.591 122.820 -0.461 0.000 2.024 450 A HA -0.124 4.196 4.320 0.001 0.000 0.220 450 A C 2.070 179.112 177.584 -0.902 0.000 1.164 450 A CA 1.486 53.044 52.037 -0.798 0.000 0.643 450 A CB -0.736 17.499 19.000 -1.274 0.000 0.806 450 A HN 0.487 nan 8.150 nan 0.000 0.451 451 L N -0.712 120.144 121.223 -0.610 0.000 2.376 451 L HA -0.099 4.242 4.340 0.001 0.000 0.219 451 L C 2.204 178.984 176.870 -0.150 0.000 1.133 451 L CA 1.065 55.691 54.840 -0.357 0.000 0.816 451 L CB -0.087 41.897 42.059 -0.125 0.000 0.933 451 L HN 0.320 nan 8.230 nan 0.000 0.449 452 E N -1.673 118.434 120.200 -0.155 0.000 2.207 452 E HA -0.038 4.313 4.350 0.001 0.000 0.197 452 E C 2.166 178.734 176.600 -0.053 0.000 0.914 452 E CA 1.252 57.617 56.400 -0.058 0.000 0.914 452 E CB -0.679 28.989 29.700 -0.052 0.000 0.893 452 E HN 0.240 nan 8.360 nan 0.000 0.479 453 T N 0.705 115.191 114.554 -0.113 0.000 3.098 453 T HA -0.105 4.246 4.350 0.001 0.000 0.266 453 T C 0.506 175.164 174.700 -0.070 0.000 1.145 453 T CA 0.688 62.734 62.100 -0.090 0.000 1.092 453 T CB -0.713 68.084 68.868 -0.119 0.000 0.908 453 T HN 0.231 nan 8.240 nan 0.000 0.526 454 N N 0.543 119.191 118.700 -0.088 0.000 2.716 454 N HA -0.197 4.543 4.740 0.001 0.000 0.250 454 N C 0.749 176.222 175.510 -0.061 0.000 1.033 454 N CA 0.528 53.590 53.050 0.019 0.000 0.727 454 N CB -1.181 37.505 38.487 0.332 0.000 0.950 454 N HN 0.428 nan 8.380 nan 0.000 0.541 455 S N -0.476 115.049 115.700 -0.293 0.000 2.447 455 S HA -0.030 4.441 4.470 0.001 0.000 0.233 455 S C 0.486 174.971 174.600 -0.191 0.000 1.006 455 S CA 0.271 58.329 58.200 -0.238 0.000 0.957 455 S CB -0.017 62.996 63.200 -0.311 0.000 0.773 455 S HN 0.351 nan 8.310 nan 0.000 0.507 456 F N 2.948 122.693 119.950 -0.342 0.000 2.580 456 F HA 0.081 4.609 4.527 0.001 0.000 0.398 456 F C 0.990 176.738 175.800 -0.087 0.000 1.023 456 F CA 0.137 57.885 58.000 -0.420 0.000 1.188 456 F CB -0.122 38.212 39.000 -1.110 0.000 1.005 456 F HN 0.123 nan 8.300 nan 0.000 0.546 457 R N 4.120 124.699 120.500 0.132 0.000 2.265 457 R HA 0.428 4.769 4.340 0.001 0.000 0.314 457 R C -1.306 175.030 176.300 0.061 0.000 1.053 457 R CA -0.834 55.324 56.100 0.097 0.000 0.931 457 R CB 0.510 30.832 30.300 0.037 0.000 1.024 457 R HN 0.469 nan 8.270 nan 0.000 0.457 458 L N 5.907 127.157 121.223 0.046 0.000 2.289 458 L HA 0.425 4.766 4.340 0.001 0.000 0.285 458 L C -0.698 175.926 176.870 -0.411 0.000 1.049 458 L CA -0.407 54.346 54.840 -0.145 0.000 0.804 458 L CB 1.399 43.398 42.059 -0.099 0.000 1.195 458 L HN 0.647 nan 8.230 nan 0.000 0.428 459 L N 4.272 125.178 121.223 -0.529 0.000 2.333 459 L HA 0.564 4.905 4.340 0.001 0.000 0.269 459 L C -1.215 175.189 176.870 -0.777 0.000 1.010 459 L CA -0.650 53.896 54.840 -0.491 0.000 0.818 459 L CB 1.932 43.892 42.059 -0.165 0.000 1.306 459 L HN 0.392 nan 8.230 nan 0.000 0.430 460 F N 0.685 120.636 119.950 0.002 0.000 2.529 460 F HA 0.476 5.004 4.527 0.001 0.000 0.320 460 F C -0.047 175.829 175.800 0.126 0.000 1.118 460 F CA -0.618 57.394 58.000 0.019 0.000 0.915 460 F CB 1.826 40.696 39.000 -0.217 0.000 1.161 460 F HN 0.328 nan 8.300 nan 0.000 0.445 461 Q N 4.447 124.453 119.800 0.342 0.000 2.325 461 Q HA 0.499 4.839 4.340 0.001 0.000 0.270 461 Q C -2.861 173.281 176.000 0.237 0.000 1.020 461 Q CA -2.347 53.593 55.803 0.229 0.000 0.785 461 Q CB 2.587 31.381 28.738 0.094 0.000 1.259 461 Q HN 0.218 nan 8.270 nan 0.000 0.452 462 P HA 0.065 nan 4.420 nan 0.000 0.276 462 P C -1.146 176.006 177.300 -0.246 0.000 1.230 462 P CA -0.249 62.736 63.100 -0.191 0.000 0.776 462 P CB 0.981 32.339 31.700 -0.569 0.000 0.888 463 V N 5.426 125.236 119.914 -0.174 0.000 2.333 463 V HA 0.195 4.315 4.120 0.001 0.000 0.274 463 V C 0.394 176.480 176.094 -0.014 0.000 1.028 463 V CA -0.541 61.670 62.300 -0.150 0.000 0.851 463 V CB 0.441 32.093 31.823 -0.285 0.000 1.000 463 V HN 0.375 nan 8.190 nan 0.000 0.456 464 I N 3.410 123.957 120.570 -0.039 0.000 2.472 464 I HA 0.321 4.492 4.170 0.001 0.000 0.290 464 I C 0.716 176.919 176.117 0.144 0.000 1.016 464 I CA 0.162 61.451 61.300 -0.018 0.000 1.348 464 I CB 1.355 39.317 38.000 -0.064 0.000 1.417 464 I HN 0.537 nan 8.210 nan 0.000 0.521 465 S N 4.488 120.245 115.700 0.096 0.000 2.554 465 S HA 0.536 5.007 4.470 0.001 0.000 0.278 465 S C 0.783 175.333 174.600 -0.084 0.000 1.242 465 S CA -0.498 57.641 58.200 -0.101 0.000 1.051 465 S CB 0.733 63.906 63.200 -0.046 0.000 0.986 465 S HN 0.563 nan 8.310 nan 0.000 0.502 466 L N 3.291 124.405 121.223 -0.182 0.000 2.694 466 L HA 0.400 4.741 4.340 0.001 0.000 0.228 466 L C 1.249 178.086 176.870 -0.055 0.000 1.048 466 L CA 0.315 55.138 54.840 -0.029 0.000 0.887 466 L CB 0.116 42.153 42.059 -0.037 0.000 1.265 466 L HN 0.555 nan 8.230 nan 0.000 0.492 467 R N -0.908 119.476 120.500 -0.194 0.000 2.519 467 R HA 0.270 4.611 4.340 0.001 0.000 0.375 467 R C 0.316 176.521 176.300 -0.159 0.000 0.926 467 R CA 0.192 56.204 56.100 -0.146 0.000 1.166 467 R CB 1.340 31.525 30.300 -0.191 0.000 1.626 467 R HN 0.212 nan 8.270 nan 0.000 0.529 468 G N -0.339 108.295 108.800 -0.278 0.000 2.857 468 G HA2 0.206 4.166 3.960 0.001 0.000 0.217 468 G HA3 0.206 4.166 3.960 0.001 0.000 0.217 468 G C -0.857 174.032 174.900 -0.019 0.000 1.357 468 G CA -0.429 44.540 45.100 -0.219 0.000 1.033 468 G HN 0.240 nan 8.290 nan 0.000 0.571 469 D N -0.927 119.559 120.400 0.142 0.000 2.443 469 D HA 0.135 4.776 4.640 0.001 0.000 0.234 469 D C 1.515 177.959 176.300 0.239 0.000 1.172 469 D CA 0.530 54.675 54.000 0.243 0.000 0.878 469 D CB 0.898 41.950 40.800 0.420 0.000 1.204 469 D HN 0.258 nan 8.370 nan 0.000 0.453 470 S N 0.820 116.648 115.700 0.213 0.000 2.317 470 S HA -0.022 4.449 4.470 0.001 0.000 0.212 470 S C 0.617 175.421 174.600 0.340 0.000 1.030 470 S CA 0.878 59.208 58.200 0.218 0.000 0.970 470 S CB -1.146 62.131 63.200 0.129 0.000 0.928 470 S HN 0.850 nan 8.310 nan 0.000 0.451 471 H N 1.361 120.526 119.070 0.158 0.000 2.523 471 H HA -0.189 4.367 4.556 0.001 0.000 0.303 471 H C -0.735 174.649 175.328 0.093 0.000 1.605 471 H CA 1.392 57.519 56.048 0.131 0.000 1.344 471 H CB -0.159 29.715 29.762 0.187 0.000 1.446 471 H HN 0.605 nan 8.280 nan 0.000 0.738 472 E N 0.966 121.297 120.200 0.217 0.000 2.224 472 E HA 0.312 4.663 4.350 0.001 0.000 0.265 472 E C -0.972 175.666 176.600 0.063 0.000 0.878 472 E CA -0.954 55.286 56.400 -0.266 0.000 0.759 472 E CB 1.493 30.798 29.700 -0.658 0.000 1.164 472 E HN 0.307 nan 8.360 nan 0.000 0.414 473 N N 2.690 121.553 118.700 0.273 0.000 2.399 473 N HA 0.333 5.074 4.740 0.001 0.000 0.280 473 N C -1.448 174.103 175.510 0.069 0.000 1.008 473 N CA -0.395 52.781 53.050 0.210 0.000 0.894 473 N CB 1.333 39.977 38.487 0.262 0.000 1.273 473 N HN 0.373 nan 8.380 nan 0.000 0.486 474 Y N -0.084 120.375 120.300 0.265 0.000 2.446 474 Y HA 0.270 4.820 4.550 0.001 0.000 0.345 474 Y C 0.510 176.561 175.900 0.252 0.000 0.984 474 Y CA -0.822 57.419 58.100 0.236 0.000 1.058 474 Y CB 1.923 40.511 38.460 0.213 0.000 1.220 474 Y HN 0.363 nan 8.280 nan 0.000 0.455 475 E N 2.100 122.493 120.200 0.322 0.000 2.200 475 E HA 0.373 4.724 4.350 0.001 0.000 0.283 475 E C -1.258 175.512 176.600 0.282 0.000 1.015 475 E CA -0.629 55.914 56.400 0.239 0.000 0.819 475 E CB 1.414 31.154 29.700 0.067 0.000 1.081 475 E HN 0.518 nan 8.360 nan 0.000 0.397 476 V N 6.946 127.019 119.914 0.264 0.000 2.385 476 V HA 0.352 4.472 4.120 0.001 0.000 0.269 476 V C -0.635 175.493 176.094 0.056 0.000 1.043 476 V CA -0.291 62.069 62.300 0.101 0.000 0.906 476 V CB 0.284 32.159 31.823 0.086 0.000 0.995 476 V HN 0.583 nan 8.190 nan 0.000 0.467 477 L N 6.407 127.581 121.223 -0.082 0.000 2.352 477 L HA 0.593 4.934 4.340 0.001 0.000 0.269 477 L C -0.537 176.251 176.870 -0.137 0.000 1.034 477 L CA -0.947 53.825 54.840 -0.114 0.000 0.806 477 L CB 1.629 43.645 42.059 -0.071 0.000 1.244 477 L HN 0.448 nan 8.230 nan 0.000 0.447 478 L N 2.013 123.177 121.223 -0.097 0.000 2.307 478 L HA 0.577 4.918 4.340 0.001 0.000 0.284 478 L C -0.479 176.441 176.870 0.083 0.000 1.023 478 L CA -0.326 54.492 54.840 -0.037 0.000 0.810 478 L CB 1.215 43.258 42.059 -0.026 0.000 1.231 478 L HN 0.517 nan 8.230 nan 0.000 0.423 479 R N 3.080 123.588 120.500 0.014 0.000 2.803 479 R HA 0.751 5.092 4.340 0.001 0.000 0.276 479 R C -1.356 174.865 176.300 -0.132 0.000 0.978 479 R CA -0.733 55.394 56.100 0.045 0.000 0.939 479 R CB 1.801 32.123 30.300 0.038 0.000 1.179 479 R HN 0.548 nan 8.270 nan 0.000 0.472 480 L N 1.816 122.884 121.223 -0.258 0.000 2.346 480 L HA 0.579 4.920 4.340 0.001 0.000 0.274 480 L C -1.461 175.317 176.870 -0.154 0.000 1.007 480 L CA -0.616 54.044 54.840 -0.301 0.000 0.818 480 L CB 1.456 43.109 42.059 -0.677 0.000 1.284 480 L HN 0.297 nan 8.230 nan 0.000 0.424 481 L N 4.254 125.392 121.223 -0.142 0.000 2.295 481 L HA 0.448 4.789 4.340 0.001 0.000 0.285 481 L C -0.297 176.504 176.870 -0.116 0.000 1.035 481 L CA -0.460 54.320 54.840 -0.100 0.000 0.806 481 L CB 1.166 43.178 42.059 -0.080 0.000 1.214 481 L HN 0.875 nan 8.230 nan 0.000 0.426 482 N N 4.307 122.962 118.700 -0.075 0.000 2.513 482 N HA 0.274 5.014 4.740 0.001 0.000 0.274 482 N C -2.189 173.282 175.510 -0.065 0.000 1.189 482 N CA -1.611 51.398 53.050 -0.068 0.000 0.975 482 N CB 0.507 38.971 38.487 -0.038 0.000 1.157 482 N HN 0.217 nan 8.380 nan 0.000 0.465 483 P HA -0.191 nan 4.420 nan 0.000 0.217 483 P C 0.651 177.924 177.300 -0.044 0.000 1.148 483 P CA 1.603 64.666 63.100 -0.062 0.000 0.828 483 P CB 0.055 31.721 31.700 -0.056 0.000 0.783 484 Q N -1.173 118.606 119.800 -0.034 0.000 2.212 484 Q HA 0.288 4.628 4.340 0.001 0.000 0.213 484 Q C 0.861 176.849 176.000 -0.019 0.000 0.874 484 Q CA 0.610 56.399 55.803 -0.024 0.000 0.965 484 Q CB -0.158 28.569 28.738 -0.019 0.000 1.074 484 Q HN 0.212 nan 8.270 nan 0.000 0.473 485 G N 1.010 109.796 108.800 -0.023 0.000 3.700 485 G HA2 -0.252 3.709 3.960 0.001 0.000 0.211 485 G HA3 -0.252 3.709 3.960 0.001 0.000 0.211 485 G C -0.394 174.498 174.900 -0.012 0.000 1.777 485 G CA -0.277 44.813 45.100 -0.016 0.000 1.460 485 G HN 0.379 nan 8.290 nan 0.000 0.615 486 Q N 2.669 122.465 119.800 -0.006 0.000 2.354 486 Q HA 0.274 4.615 4.340 0.001 0.000 0.310 486 Q C 0.593 176.592 176.000 -0.002 0.000 1.104 486 Q CA 1.164 56.967 55.803 0.000 0.000 0.968 486 Q CB 0.246 28.987 28.738 0.005 0.000 1.251 486 Q HN 0.899 nan 8.270 nan 0.000 0.411 487 E N -0.516 119.688 120.200 0.008 0.000 2.266 487 E HA 0.412 4.763 4.350 0.001 0.000 0.277 487 E C -0.482 176.139 176.600 0.034 0.000 1.018 487 E CA -0.846 55.560 56.400 0.010 0.000 0.840 487 E CB 1.514 31.225 29.700 0.019 0.000 1.082 487 E HN 0.323 nan 8.360 nan 0.000 0.395 488 V N 3.102 123.043 119.914 0.045 0.000 2.546 488 V HA 0.298 4.419 4.120 0.001 0.000 0.284 488 V C -2.373 173.823 176.094 0.171 0.000 1.050 488 V CA -2.178 60.177 62.300 0.091 0.000 0.981 488 V CB 0.753 32.629 31.823 0.088 0.000 0.990 488 V HN 0.688 nan 8.190 nan 0.000 0.474 489 P HA 0.182 nan 4.420 nan 0.000 0.262 489 P C -2.299 175.093 177.300 0.154 0.000 1.182 489 P CA -0.970 62.198 63.100 0.114 0.000 0.761 489 P CB 0.094 31.832 31.700 0.063 0.000 0.795 490 P HA -0.203 nan 4.420 nan 0.000 0.217 490 P C 1.288 178.356 177.300 -0.385 0.000 1.150 490 P CA 1.663 64.660 63.100 -0.172 0.000 0.832 490 P CB -0.233 31.390 31.700 -0.129 0.000 0.787 491 A N -0.190 122.542 122.820 -0.146 0.000 1.908 491 A HA -0.270 4.051 4.320 0.001 0.000 0.218 491 A C 2.311 179.904 177.584 0.016 0.000 1.181 491 A CA 2.100 54.097 52.037 -0.067 0.000 0.627 491 A CB -1.380 17.631 19.000 0.017 0.000 0.818 491 A HN 0.135 nan 8.150 nan 0.000 0.445 492 E N -0.864 119.350 120.200 0.024 0.000 2.047 492 E HA -0.149 4.201 4.350 0.001 0.000 0.191 492 E C 1.631 178.294 176.600 0.104 0.000 0.987 492 E CA 1.755 58.200 56.400 0.075 0.000 0.799 492 E CB -0.313 29.434 29.700 0.078 0.000 0.752 492 E HN 0.784 nan 8.360 nan 0.000 0.449 493 F N -0.468 119.508 119.950 0.042 0.000 2.456 493 F HA 0.055 4.583 4.527 0.001 0.000 0.298 493 F C 1.410 177.214 175.800 0.007 0.000 1.104 493 F CA 0.390 58.406 58.000 0.027 0.000 1.435 493 F CB -0.247 38.767 39.000 0.022 0.000 1.078 493 F HN -0.012 nan 8.300 nan 0.000 0.546 494 L N 0.596 121.408 121.223 -0.686 0.000 2.093 494 L HA -0.127 4.214 4.340 0.001 0.000 0.208 494 L C 2.694 179.397 176.870 -0.280 0.000 1.085 494 L CA 1.591 56.091 54.840 -0.567 0.000 0.755 494 L CB -1.635 40.042 42.059 -0.637 0.000 0.904 494 L HN 0.315 nan 8.230 nan 0.000 0.435 495 H N -0.676 118.318 119.070 -0.128 0.000 2.333 495 H HA 0.020 4.576 4.556 0.001 0.000 0.302 495 H C 2.089 177.410 175.328 -0.011 0.000 1.075 495 H CA 1.285 57.300 56.048 -0.056 0.000 1.348 495 H CB 0.157 29.893 29.762 -0.045 0.000 1.393 495 H HN 0.257 nan 8.280 nan 0.000 0.509 496 A N 1.344 124.247 122.820 0.138 0.000 1.958 496 A HA -0.215 4.106 4.320 0.001 0.000 0.221 496 A C 2.633 180.270 177.584 0.088 0.000 1.178 496 A CA 2.000 54.104 52.037 0.111 0.000 0.642 496 A CB -0.806 18.273 19.000 0.133 0.000 0.816 496 A HN 0.460 nan 8.150 nan 0.000 0.453 497 A N -1.456 121.417 122.820 0.088 0.000 2.066 497 A HA 0.006 4.326 4.320 0.001 0.000 0.218 497 A C 2.012 179.608 177.584 0.021 0.000 1.157 497 A CA 1.912 53.990 52.037 0.069 0.000 0.670 497 A CB -0.191 18.863 19.000 0.091 0.000 0.804 497 A HN 0.408 nan 8.150 nan 0.000 0.453 498 K N -0.060 120.343 120.400 0.004 0.000 2.242 498 K HA 0.099 4.420 4.320 0.001 0.000 0.200 498 K C 1.712 178.324 176.600 0.020 0.000 1.050 498 K CA 0.960 57.242 56.287 -0.007 0.000 0.981 498 K CB -0.015 32.463 32.500 -0.037 0.000 0.795 498 K HN 0.607 nan 8.250 nan 0.000 0.477 499 E N 0.012 120.238 120.200 0.043 0.000 2.110 499 E HA -0.107 4.243 4.350 0.001 0.000 0.193 499 E C 1.118 177.733 176.600 0.025 0.000 0.988 499 E CA 1.187 57.611 56.400 0.041 0.000 0.804 499 E CB -0.004 29.726 29.700 0.050 0.000 0.745 499 E HN 0.250 nan 8.360 nan 0.000 0.458 500 A N 0.037 122.872 122.820 0.024 0.000 2.379 500 A HA 0.401 4.722 4.320 0.001 0.000 0.236 500 A C 1.635 179.223 177.584 0.006 0.000 1.272 500 A CA 0.583 52.629 52.037 0.015 0.000 0.886 500 A CB -0.207 18.804 19.000 0.019 0.000 0.962 500 A HN 0.308 nan 8.150 nan 0.000 0.504 501 G N -0.629 108.171 108.800 0.001 0.000 2.302 501 G HA2 -0.347 3.614 3.960 0.001 0.000 0.263 501 G HA3 -0.347 3.614 3.960 0.001 0.000 0.263 501 G C 0.920 175.809 174.900 -0.018 0.000 0.995 501 G CA 0.719 45.812 45.100 -0.012 0.000 0.622 501 G HN 0.440 nan 8.290 nan 0.000 0.538 502 L N 1.191 122.410 121.223 -0.006 0.000 2.151 502 L HA -0.034 4.307 4.340 0.001 0.000 0.215 502 L C 3.302 180.163 176.870 -0.014 0.000 1.084 502 L CA 2.675 57.515 54.840 -0.002 0.000 0.764 502 L CB -1.543 40.532 42.059 0.026 0.000 0.891 502 L HN 0.835 nan 8.230 nan 0.000 0.435 503 A N -0.330 122.476 122.820 -0.023 0.000 1.883 503 A HA -0.425 3.896 4.320 0.001 0.000 0.232 503 A C 2.371 179.924 177.584 -0.051 0.000 1.671 503 A CA 2.723 54.736 52.037 -0.040 0.000 0.748 503 A CB -1.037 17.927 19.000 -0.060 0.000 0.850 503 A HN 0.565 nan 8.150 nan 0.000 0.488 504 E N -0.611 119.544 120.200 -0.075 0.000 2.077 504 E HA -0.254 4.097 4.350 0.001 0.000 0.193 504 E C 2.119 178.651 176.600 -0.113 0.000 0.989 504 E CA 1.542 57.878 56.400 -0.107 0.000 0.800 504 E CB -0.167 29.452 29.700 -0.135 0.000 0.746 504 E HN 0.663 nan 8.360 nan 0.000 0.452 505 K N 0.494 120.844 120.400 -0.082 0.000 2.063 505 K HA -0.172 4.148 4.320 0.001 0.000 0.208 505 K C 2.106 178.711 176.600 0.009 0.000 1.048 505 K CA 1.659 57.909 56.287 -0.061 0.000 0.928 505 K CB -0.162 32.324 32.500 -0.024 0.000 0.713 505 K HN 0.204 nan 8.250 nan 0.000 0.442 506 I N 1.159 121.743 120.570 0.024 0.000 2.226 506 I HA -0.278 3.893 4.170 0.001 0.000 0.245 506 I C 1.664 177.816 176.117 0.058 0.000 1.100 506 I CA 1.299 62.624 61.300 0.041 0.000 1.374 506 I CB -0.314 37.672 38.000 -0.022 0.000 1.057 506 I HN 0.258 nan 8.210 nan 0.000 0.413 507 D N 0.815 121.222 120.400 0.011 0.000 2.106 507 D HA -0.197 4.444 4.640 0.001 0.000 0.191 507 D C 2.296 178.633 176.300 0.062 0.000 0.997 507 D CA 1.333 55.350 54.000 0.028 0.000 0.834 507 D CB -0.280 40.506 40.800 -0.023 0.000 0.956 507 D HN 0.215 nan 8.370 nan 0.000 0.448 508 R N -0.803 119.667 120.500 -0.051 0.000 2.105 508 R HA -0.161 4.180 4.340 0.001 0.000 0.239 508 R C 2.195 178.603 176.300 0.181 0.000 1.135 508 R CA 1.202 57.233 56.100 -0.114 0.000 0.967 508 R CB -0.369 29.597 30.300 -0.556 0.000 0.861 508 R HN 0.330 nan 8.270 nan 0.000 0.442 509 W N 0.382 121.699 121.300 0.029 0.000 2.354 509 W HA -0.198 4.463 4.660 0.001 0.000 0.315 509 W C 1.967 178.539 176.519 0.087 0.000 1.206 509 W CA 1.210 58.610 57.345 0.091 0.000 1.290 509 W CB -0.431 29.095 29.460 0.111 0.000 1.152 509 W HN -0.221 nan 8.180 nan 0.000 0.489 510 V N 1.065 121.201 119.914 0.370 0.000 2.255 510 V HA -0.347 3.774 4.120 0.001 0.000 0.247 510 V C 2.205 178.357 176.094 0.096 0.000 1.051 510 V CA 2.393 64.817 62.300 0.206 0.000 1.018 510 V CB -0.864 31.071 31.823 0.186 0.000 0.641 510 V HN 0.175 nan 8.190 nan 0.000 0.445 511 I N -0.976 119.705 120.570 0.184 0.000 2.194 511 I HA -0.276 3.895 4.170 0.001 0.000 0.246 511 I C 2.155 178.351 176.117 0.131 0.000 1.093 511 I CA 1.472 62.912 61.300 0.232 0.000 1.355 511 I CB -0.561 37.677 38.000 0.397 0.000 1.046 511 I HN 0.224 nan 8.210 nan 0.000 0.413 512 L N 0.384 121.668 121.223 0.101 0.000 1.955 512 L HA -0.243 4.098 4.340 0.001 0.000 0.213 512 L C 2.271 179.052 176.870 -0.149 0.000 1.072 512 L CA 1.933 56.763 54.840 -0.017 0.000 0.755 512 L CB -1.216 40.829 42.059 -0.023 0.000 0.888 512 L HN 0.336 nan 8.230 nan 0.000 0.432 513 N N -1.025 117.471 118.700 -0.339 0.000 2.043 513 N HA -0.192 4.549 4.740 0.001 0.000 0.193 513 N C 1.807 177.242 175.510 -0.125 0.000 1.037 513 N CA 1.688 54.548 53.050 -0.315 0.000 0.851 513 N CB -0.289 37.870 38.487 -0.547 0.000 1.027 513 N HN 0.255 nan 8.380 nan 0.000 0.422 514 S N 1.938 117.601 115.700 -0.063 0.000 2.422 514 S HA -0.220 4.251 4.470 0.001 0.000 0.248 514 S C 2.150 176.749 174.600 -0.002 0.000 1.069 514 S CA 1.469 59.685 58.200 0.027 0.000 1.214 514 S CB -0.713 62.526 63.200 0.066 0.000 1.122 514 S HN 0.278 nan 8.310 nan 0.000 0.432 515 I N 1.665 122.228 120.570 -0.011 0.000 2.113 515 I HA -0.319 3.852 4.170 0.001 0.000 0.242 515 I C 2.706 178.801 176.117 -0.036 0.000 1.057 515 I CA 1.745 63.029 61.300 -0.025 0.000 1.314 515 I CB -0.658 37.322 38.000 -0.033 0.000 1.022 515 I HN 0.293 nan 8.210 nan 0.000 0.408 516 K N 1.484 121.853 120.400 -0.051 0.000 2.063 516 K HA -0.187 4.134 4.320 0.001 0.000 0.208 516 K C 2.000 178.580 176.600 -0.034 0.000 1.048 516 K CA 1.679 57.938 56.287 -0.047 0.000 0.928 516 K CB -0.203 32.258 32.500 -0.065 0.000 0.713 516 K HN 0.323 nan 8.250 nan 0.000 0.442 517 L N 0.828 122.030 121.223 -0.034 0.000 2.291 517 L HA -0.123 4.218 4.340 0.001 0.000 0.214 517 L C 2.464 179.300 176.870 -0.057 0.000 1.120 517 L CA 0.567 55.380 54.840 -0.044 0.000 0.799 517 L CB -0.783 41.251 42.059 -0.042 0.000 0.925 517 L HN 0.161 nan 8.230 nan 0.000 0.446 518 L N 0.514 121.714 121.223 -0.038 0.000 2.095 518 L HA 0.048 4.388 4.340 0.001 0.000 0.204 518 L C 2.717 179.592 176.870 0.009 0.000 1.080 518 L CA 1.654 56.484 54.840 -0.016 0.000 0.759 518 L CB -0.689 41.358 42.059 -0.020 0.000 0.914 518 L HN 0.126 nan 8.230 nan 0.000 0.439 519 A N -0.779 122.037 122.820 -0.006 0.000 1.940 519 A HA -0.298 4.023 4.320 0.001 0.000 0.219 519 A C 2.286 179.871 177.584 0.002 0.000 1.176 519 A CA 1.990 54.025 52.037 -0.005 0.000 0.631 519 A CB -0.687 18.305 19.000 -0.015 0.000 0.814 519 A HN 0.589 nan 8.150 nan 0.000 0.446 520 E N -2.156 118.047 120.200 0.005 0.000 2.274 520 E HA -0.203 4.148 4.350 0.001 0.000 0.194 520 E C 1.614 178.226 176.600 0.019 0.000 0.996 520 E CA 1.103 57.509 56.400 0.009 0.000 0.840 520 E CB -0.089 29.617 29.700 0.010 0.000 0.772 520 E HN 0.786 nan 8.360 nan 0.000 0.491 521 H N -0.592 118.410 119.070 -0.112 0.000 2.422 521 H HA 0.283 4.839 4.556 0.001 0.000 0.303 521 H C 1.931 177.215 175.328 -0.075 0.000 1.033 521 H CA 0.562 56.505 56.048 -0.176 0.000 1.335 521 H CB 0.394 30.003 29.762 -0.255 0.000 1.458 521 H HN -0.068 nan 8.280 nan 0.000 0.556 522 R N 0.242 120.777 120.500 0.059 0.000 2.073 522 R HA 0.058 4.398 4.340 0.001 0.000 0.234 522 R C 1.093 177.405 176.300 0.020 0.000 1.134 522 R CA 1.006 57.132 56.100 0.044 0.000 0.952 522 R CB -0.223 30.101 30.300 0.040 0.000 0.850 522 R HN 0.197 nan 8.270 nan 0.000 0.433 523 A N 1.416 124.240 122.820 0.008 0.000 2.810 523 A HA -0.001 4.320 4.320 0.001 0.000 0.247 523 A C 1.014 178.594 177.584 -0.006 0.000 1.576 523 A CA 0.559 52.594 52.037 -0.002 0.000 1.294 523 A CB -0.100 18.896 19.000 -0.005 0.000 0.976 523 A HN 0.093 nan 8.150 nan 0.000 0.631 524 K N -1.435 118.968 120.400 0.005 0.000 2.608 524 K HA 0.292 4.613 4.320 0.001 0.000 0.209 524 K C 0.807 177.456 176.600 0.081 0.000 1.369 524 K CA 1.046 57.344 56.287 0.018 0.000 1.029 524 K CB 0.068 32.523 32.500 -0.075 0.000 1.139 524 K HN 0.932 nan 8.250 nan 0.000 0.623 525 G N 0.320 109.149 108.800 0.048 0.000 2.238 525 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 525 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 525 G C -0.420 174.420 174.900 -0.101 0.000 0.996 525 G CA 0.152 45.218 45.100 -0.056 0.000 0.632 525 G HN 0.435 nan 8.290 nan 0.000 0.503 526 H N 1.368 120.353 119.070 -0.142 0.000 2.502 526 H HA 0.456 5.013 4.556 0.001 0.000 0.327 526 H C 0.242 175.532 175.328 -0.063 0.000 1.099 526 H CA -0.015 55.963 56.048 -0.116 0.000 1.323 526 H CB 0.786 30.461 29.762 -0.145 0.000 1.450 526 H HN 0.558 nan 8.280 nan 0.000 0.502 527 Q N 1.664 121.493 119.800 0.049 0.000 2.430 527 Q HA 0.279 4.620 4.340 0.001 0.000 0.245 527 Q C -0.345 175.742 176.000 0.145 0.000 1.021 527 Q CA -0.821 55.004 55.803 0.036 0.000 0.867 527 Q CB 1.061 29.742 28.738 -0.095 0.000 1.210 527 Q HN 0.626 nan 8.270 nan 0.000 0.487 528 T N 0.690 115.360 114.554 0.193 0.000 2.932 528 T HA 0.571 4.922 4.350 0.001 0.000 0.289 528 T C -0.535 174.251 174.700 0.144 0.000 1.039 528 T CA -0.753 61.476 62.100 0.214 0.000 1.024 528 T CB 1.799 70.777 68.868 0.183 0.000 1.090 528 T HN 0.533 nan 8.240 nan 0.000 0.496 529 K N 1.347 121.776 120.400 0.048 0.000 2.221 529 K HA 0.747 5.068 4.320 0.001 0.000 0.243 529 K C -0.978 175.593 176.600 -0.049 0.000 0.968 529 K CA -0.911 55.304 56.287 -0.121 0.000 0.846 529 K CB 1.760 34.053 32.500 -0.345 0.000 1.141 529 K HN 0.512 nan 8.250 nan 0.000 0.434 530 L N 1.910 123.034 121.223 -0.165 0.000 2.381 530 L HA 0.488 4.828 4.340 0.001 0.000 0.268 530 L C -1.108 175.596 176.870 -0.278 0.000 0.997 530 L CA -0.794 54.021 54.840 -0.041 0.000 0.818 530 L CB 1.336 43.413 42.059 0.030 0.000 1.310 530 L HN 0.480 nan 8.230 nan 0.000 0.416 531 F N 2.766 122.638 119.950 -0.130 0.000 2.371 531 F HA 0.416 4.944 4.527 0.002 0.000 0.363 531 F C 0.265 176.021 175.800 -0.073 0.000 1.122 531 F CA -0.857 57.023 58.000 -0.201 0.000 1.129 531 F CB 1.477 40.321 39.000 -0.259 0.000 1.173 531 F HN 0.106 nan 8.300 nan 0.000 0.489 532 V N 1.007 120.949 119.914 0.048 0.000 2.435 532 V HA 0.460 4.581 4.120 0.001 0.000 0.290 532 V C 0.064 176.307 176.094 0.249 0.000 1.030 532 V CA -0.867 61.554 62.300 0.202 0.000 0.881 532 V CB 0.877 32.832 31.823 0.221 0.000 0.983 532 V HN 0.629 nan 8.190 nan 0.000 0.445 533 H N 4.371 123.525 119.070 0.141 0.000 2.707 533 H HA 0.466 5.023 4.556 0.001 0.000 0.359 533 H C -0.705 174.690 175.328 0.112 0.000 1.113 533 H CA -0.113 56.003 56.048 0.114 0.000 1.422 533 H CB 1.639 31.434 29.762 0.054 0.000 1.443 533 H HN 0.517 nan 8.280 nan 0.000 0.591 534 L N 2.621 123.953 121.223 0.182 0.000 2.349 534 L HA 0.163 4.504 4.340 0.001 0.000 0.278 534 L C 0.340 177.235 176.870 0.042 0.000 0.996 534 L CA -0.679 54.208 54.840 0.077 0.000 0.825 534 L CB 1.861 43.931 42.059 0.018 0.000 1.243 534 L HN 0.647 nan 8.230 nan 0.000 0.412 535 S N 0.313 116.013 115.700 -0.001 0.000 2.617 535 S HA 0.149 4.619 4.470 0.001 0.000 0.269 535 S C 1.272 175.821 174.600 -0.085 0.000 1.292 535 S CA -0.120 58.058 58.200 -0.036 0.000 1.010 535 S CB 1.645 64.810 63.200 -0.058 0.000 0.944 535 S HN 0.742 nan 8.310 nan 0.000 0.536 536 S N 2.305 117.938 115.700 -0.112 0.000 2.380 536 S HA -0.236 4.235 4.470 0.001 0.000 0.229 536 S C 2.056 176.472 174.600 -0.306 0.000 1.043 536 S CA 1.177 59.224 58.200 -0.255 0.000 1.038 536 S CB -1.602 61.413 63.200 -0.309 0.000 0.872 536 S HN 1.253 nan 8.310 nan 0.000 0.456 537 A N 2.574 125.269 122.820 -0.208 0.000 1.859 537 A HA -0.193 4.128 4.320 0.001 0.000 0.218 537 A C 2.552 180.038 177.584 -0.164 0.000 1.242 537 A CA 2.924 54.858 52.037 -0.172 0.000 0.661 537 A CB -1.693 17.236 19.000 -0.120 0.000 0.842 537 A HN 0.725 nan 8.150 nan 0.000 0.455 538 S N -0.163 115.453 115.700 -0.140 0.000 2.400 538 S HA -0.132 4.339 4.470 0.001 0.000 0.232 538 S C 1.853 176.372 174.600 -0.135 0.000 1.025 538 S CA 1.300 59.418 58.200 -0.137 0.000 0.993 538 S CB -0.585 62.539 63.200 -0.127 0.000 0.808 538 S HN 0.491 nan 8.310 nan 0.000 0.478 539 L N 1.430 122.569 121.223 -0.140 0.000 2.017 539 L HA -0.229 4.112 4.340 0.001 0.000 0.208 539 L C 2.637 179.432 176.870 -0.124 0.000 1.073 539 L CA 1.585 56.352 54.840 -0.122 0.000 0.745 539 L CB -0.433 41.554 42.059 -0.120 0.000 0.894 539 L HN 0.418 nan 8.230 nan 0.000 0.432 540 Q N -0.679 119.011 119.800 -0.183 0.000 2.016 540 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 540 Q C 0.676 176.622 176.000 -0.091 0.000 0.978 540 Q CA 0.713 56.426 55.803 -0.150 0.000 0.833 540 Q CB -0.473 28.136 28.738 -0.215 0.000 0.895 540 Q HN 0.492 nan 8.270 nan 0.000 0.427 541 D N 1.478 121.818 120.400 -0.100 0.000 2.531 541 D HA -0.048 4.593 4.640 0.001 0.000 0.239 541 D C -1.879 174.387 176.300 -0.055 0.000 1.144 541 D CA -1.057 52.898 54.000 -0.075 0.000 0.869 541 D CB 1.264 42.008 40.800 -0.092 0.000 1.160 541 D HN -0.044 nan 8.370 nan 0.000 0.484 542 P HA 0.079 nan 4.420 nan 0.000 0.221 542 P C 1.243 178.542 177.300 -0.001 0.000 1.155 542 P CA 0.510 63.601 63.100 -0.015 0.000 0.812 542 P CB 0.137 31.833 31.700 -0.007 0.000 0.801 543 G N -0.091 108.709 108.800 -0.001 0.000 2.708 543 G HA2 -0.157 3.804 3.960 0.001 0.000 0.210 543 G HA3 -0.157 3.804 3.960 0.001 0.000 0.210 543 G C 1.237 176.179 174.900 0.070 0.000 1.141 543 G CA 0.046 45.164 45.100 0.030 0.000 0.788 543 G HN 0.153 nan 8.290 nan 0.000 0.531 544 L N 1.198 122.441 121.223 0.033 0.000 1.961 544 L HA 0.039 4.379 4.340 0.001 0.000 0.209 544 L C 2.890 179.871 176.870 0.185 0.000 1.075 544 L CA 1.651 56.539 54.840 0.079 0.000 0.749 544 L CB -0.989 41.051 42.059 -0.032 0.000 0.890 544 L HN 0.322 nan 8.230 nan 0.000 0.433 545 L N -1.825 119.441 121.223 0.071 0.000 1.990 545 L HA -0.147 4.194 4.340 0.001 0.000 0.213 545 L C -0.037 176.873 176.870 0.067 0.000 1.072 545 L CA 1.334 56.205 54.840 0.050 0.000 0.755 545 L CB -3.166 38.897 42.059 0.007 0.000 0.889 545 L HN 0.185 nan 8.230 nan 0.000 0.432 546 P HA -0.242 nan 4.420 nan 0.000 0.215 546 P C 1.516 178.871 177.300 0.092 0.000 1.163 546 P CA 2.016 65.156 63.100 0.066 0.000 0.894 546 P CB -0.261 31.483 31.700 0.075 0.000 0.791 547 W N 0.322 121.608 121.300 -0.023 0.000 2.402 547 W HA -0.100 4.561 4.660 0.001 0.000 0.286 547 W C 2.039 178.551 176.519 -0.013 0.000 1.221 547 W CA 0.847 58.182 57.345 -0.016 0.000 1.257 547 W CB -0.817 28.632 29.460 -0.018 0.000 1.120 547 W HN -0.155 nan 8.180 nan 0.000 0.551 548 L N 0.834 122.033 121.223 -0.040 0.000 2.056 548 L HA 0.087 4.428 4.340 0.001 0.000 0.207 548 L C 2.292 178.980 176.870 -0.304 0.000 1.078 548 L CA 2.067 56.706 54.840 -0.335 0.000 0.749 548 L CB -1.266 40.807 42.059 0.023 0.000 0.901 548 L HN 0.090 nan 8.230 nan 0.000 0.433 549 G N -0.768 107.944 108.800 -0.147 0.000 2.653 549 G HA2 -0.170 3.791 3.960 0.001 0.000 0.212 549 G HA3 -0.170 3.791 3.960 0.001 0.000 0.212 549 G C 1.303 176.114 174.900 -0.148 0.000 1.138 549 G CA 0.886 45.919 45.100 -0.113 0.000 0.782 549 G HN 0.484 nan 8.290 nan 0.000 0.535 550 V N -3.671 116.091 119.914 -0.252 0.000 3.635 550 V HA 0.626 4.747 4.120 0.001 0.000 0.266 550 V C 2.174 178.097 176.094 -0.284 0.000 1.316 550 V CA 1.229 63.390 62.300 -0.231 0.000 1.060 550 V CB 0.427 32.127 31.823 -0.204 0.000 0.820 550 V HN 0.205 nan 8.190 nan 0.000 0.447 551 A N 0.862 123.429 122.820 -0.423 0.000 1.911 551 A HA 0.282 4.603 4.320 0.001 0.000 0.212 551 A C 1.993 179.447 177.584 -0.218 0.000 1.189 551 A CA 1.346 53.150 52.037 -0.390 0.000 0.639 551 A CB -0.415 18.201 19.000 -0.642 0.000 0.839 551 A HN 0.504 nan 8.150 nan 0.000 0.449 552 L N 0.626 121.742 121.223 -0.177 0.000 1.948 552 L HA -0.210 4.131 4.340 0.001 0.000 0.212 552 L C 2.686 179.514 176.870 -0.071 0.000 1.074 552 L CA 1.794 56.579 54.840 -0.092 0.000 0.753 552 L CB -0.596 41.432 42.059 -0.053 0.000 0.888 552 L HN 0.395 nan 8.230 nan 0.000 0.432 553 K N 1.351 121.711 120.400 -0.066 0.000 2.286 553 K HA -0.169 4.152 4.320 0.001 0.000 0.203 553 K C 1.819 178.388 176.600 -0.051 0.000 1.045 553 K CA 1.782 58.041 56.287 -0.046 0.000 0.935 553 K CB -1.296 31.179 32.500 -0.040 0.000 0.737 553 K HN 0.310 nan 8.250 nan 0.000 0.460 554 A N 1.234 124.010 122.820 -0.073 0.000 1.972 554 A HA 0.102 4.422 4.320 0.001 0.000 0.219 554 A C 2.166 179.720 177.584 -0.050 0.000 1.169 554 A CA 1.861 53.859 52.037 -0.065 0.000 0.635 554 A CB -0.417 18.532 19.000 -0.085 0.000 0.810 554 A HN 0.525 nan 8.150 nan 0.000 0.446 555 A N -1.534 121.256 122.820 -0.051 0.000 2.535 555 A HA 0.407 4.728 4.320 0.001 0.000 0.273 555 A C 0.559 178.127 177.584 -0.027 0.000 1.267 555 A CA -0.320 51.694 52.037 -0.037 0.000 0.940 555 A CB 0.069 19.045 19.000 -0.040 0.000 1.101 555 A HN 0.278 nan 8.150 nan 0.000 0.521 556 R N -1.179 119.305 120.500 -0.026 0.000 3.225 556 R HA -0.191 4.150 4.340 0.001 0.000 0.245 556 R C -0.624 175.669 176.300 -0.011 0.000 0.928 556 R CA 0.279 56.369 56.100 -0.016 0.000 0.632 556 R CB -2.532 27.759 30.300 -0.014 0.000 1.038 556 R HN 0.413 nan 8.270 nan 0.000 0.461 557 L N 1.900 123.115 121.223 -0.013 0.000 2.319 557 L HA 0.313 4.654 4.340 0.001 0.000 0.280 557 L C -1.432 175.439 176.870 0.002 0.000 1.099 557 L CA -1.578 53.257 54.840 -0.008 0.000 0.828 557 L CB 0.488 42.538 42.059 -0.016 0.000 1.150 557 L HN 0.062 nan 8.230 nan 0.000 0.442 558 P HA 0.022 nan 4.420 nan 0.000 0.266 558 P C -2.492 174.817 177.300 0.016 0.000 1.180 558 P CA -0.529 62.577 63.100 0.009 0.000 0.765 558 P CB -0.299 31.410 31.700 0.016 0.000 0.806 559 P HA -0.007 nan 4.420 nan 0.000 0.269 559 P C 0.008 177.325 177.300 0.029 0.000 1.215 559 P CA 0.403 63.517 63.100 0.024 0.000 0.780 559 P CB 0.142 31.794 31.700 -0.081 0.000 0.898 560 E N -0.746 119.484 120.200 0.049 0.000 2.539 560 E HA -0.248 4.103 4.350 0.001 0.000 0.253 560 E C 0.565 177.148 176.600 -0.029 0.000 1.145 560 E CA 1.023 57.435 56.400 0.020 0.000 0.738 560 E CB -2.082 27.642 29.700 0.041 0.000 1.308 560 E HN 0.513 nan 8.360 nan 0.000 0.409 561 S N -0.659 115.013 115.700 -0.045 0.000 2.575 561 S HA 0.176 4.646 4.470 0.001 0.000 0.215 561 S C 0.329 174.818 174.600 -0.185 0.000 0.966 561 S CA -0.273 57.886 58.200 -0.069 0.000 0.911 561 S CB 0.270 63.457 63.200 -0.022 0.000 0.780 561 S HN 0.176 nan 8.310 nan 0.000 0.514 562 L N 1.929 122.988 121.223 -0.274 0.000 2.436 562 L HA 0.613 4.953 4.340 0.001 0.000 0.268 562 L C -1.325 175.131 176.870 -0.691 0.000 0.974 562 L CA -0.587 53.965 54.840 -0.480 0.000 0.826 562 L CB 2.132 43.905 42.059 -0.476 0.000 1.291 562 L HN 0.003 nan 8.230 nan 0.000 0.406 563 V N 4.349 123.737 119.914 -0.878 0.000 2.407 563 V HA 0.472 4.593 4.120 0.001 0.000 0.291 563 V C -0.687 174.984 176.094 -0.706 0.000 1.018 563 V CA -0.610 61.148 62.300 -0.902 0.000 0.842 563 V CB 1.241 32.126 31.823 -1.565 0.000 0.996 563 V HN 0.412 nan 8.190 nan 0.000 0.426 564 F N 2.829 122.690 119.950 -0.149 0.000 2.405 564 F HA 0.510 5.038 4.527 0.001 0.000 0.355 564 F C 0.509 176.292 175.800 -0.028 0.000 1.121 564 F CA -0.351 57.615 58.000 -0.056 0.000 1.112 564 F CB 1.230 40.224 39.000 -0.012 0.000 1.126 564 F HN 0.444 nan 8.300 nan 0.000 0.481 565 Q N 5.236 125.125 119.800 0.148 0.000 2.325 565 Q HA 0.591 4.932 4.340 0.001 0.000 0.262 565 Q C -0.907 175.119 176.000 0.043 0.000 0.968 565 Q CA -0.584 55.243 55.803 0.040 0.000 0.877 565 Q CB 1.711 30.371 28.738 -0.130 0.000 1.253 565 Q HN 0.784 nan 8.270 nan 0.000 0.448 566 I N 0.828 121.438 120.570 0.068 0.000 2.582 566 I HA 0.512 4.683 4.170 0.001 0.000 0.292 566 I C -0.243 175.922 176.117 0.079 0.000 1.066 566 I CA -0.851 60.494 61.300 0.074 0.000 1.053 566 I CB 2.130 40.176 38.000 0.077 0.000 1.241 566 I HN 0.548 nan 8.210 nan 0.000 0.421 567 S N 3.657 119.405 115.700 0.081 0.000 2.560 567 S HA -0.040 4.430 4.470 0.001 0.000 0.276 567 S C 0.925 175.581 174.600 0.093 0.000 1.350 567 S CA 0.121 58.372 58.200 0.086 0.000 1.024 567 S CB 1.049 64.296 63.200 0.079 0.000 0.864 567 S HN 0.910 nan 8.310 nan 0.000 0.536 568 E N 1.399 121.653 120.200 0.090 0.000 2.208 568 E HA -0.105 4.245 4.350 0.001 0.000 0.193 568 E C 1.996 178.626 176.600 0.049 0.000 0.988 568 E CA 0.805 57.248 56.400 0.073 0.000 0.828 568 E CB -0.429 29.291 29.700 0.034 0.000 0.763 568 E HN 0.788 nan 8.360 nan 0.000 0.478 569 A N 2.014 124.865 122.820 0.051 0.000 1.841 569 A HA -0.239 4.082 4.320 0.001 0.000 0.216 569 A C 1.840 179.473 177.584 0.082 0.000 1.199 569 A CA 2.011 54.076 52.037 0.047 0.000 0.621 569 A CB -0.851 18.179 19.000 0.050 0.000 0.835 569 A HN 0.308 nan 8.150 nan 0.000 0.445 570 D N -0.016 120.462 120.400 0.131 0.000 2.311 570 D HA -0.013 4.628 4.640 0.001 0.000 0.212 570 D C 1.995 178.418 176.300 0.204 0.000 0.972 570 D CA 1.207 55.344 54.000 0.229 0.000 0.887 570 D CB -0.341 40.557 40.800 0.163 0.000 0.915 570 D HN 0.467 nan 8.370 nan 0.000 0.497 571 A N 0.159 123.056 122.820 0.128 0.000 1.872 571 A HA -0.116 4.205 4.320 0.001 0.000 0.214 571 A C 2.351 179.994 177.584 0.098 0.000 1.187 571 A CA 1.743 53.850 52.037 0.116 0.000 0.614 571 A CB -0.593 18.469 19.000 0.104 0.000 0.826 571 A HN 0.211 nan 8.150 nan 0.000 0.442 572 T N -0.244 114.344 114.554 0.056 0.000 2.894 572 T HA -0.037 4.314 4.350 0.001 0.000 0.258 572 T C 2.269 176.945 174.700 -0.040 0.000 1.043 572 T CA 1.295 63.404 62.100 0.016 0.000 1.141 572 T CB -0.275 68.588 68.868 -0.008 0.000 0.873 572 T HN 0.446 nan 8.240 nan 0.000 0.449 573 S N 1.094 116.734 115.700 -0.101 0.000 2.359 573 S HA -0.119 4.352 4.470 0.001 0.000 0.223 573 S C 0.544 174.856 174.600 -0.481 0.000 1.039 573 S CA 1.329 59.310 58.200 -0.365 0.000 1.042 573 S CB -0.424 62.440 63.200 -0.559 0.000 0.915 573 S HN 0.638 nan 8.310 nan 0.000 0.439 574 Y N 0.879 121.184 120.300 0.010 0.000 2.696 574 Y HA 0.476 5.027 4.550 0.001 0.000 0.378 574 Y C 0.899 176.807 175.900 0.013 0.000 1.012 574 Y CA -0.515 57.589 58.100 0.007 0.000 1.396 574 Y CB -0.242 38.220 38.460 0.004 0.000 1.415 574 Y HN 0.080 nan 8.280 nan 0.000 0.569 575 L N 0.940 122.217 121.223 0.090 0.000 1.970 575 L HA -0.260 4.081 4.340 0.001 0.000 0.212 575 L C 2.740 179.654 176.870 0.072 0.000 1.071 575 L CA 1.785 56.672 54.840 0.078 0.000 0.751 575 L CB -0.117 41.969 42.059 0.045 0.000 0.889 575 L HN 0.491 nan 8.230 nan 0.000 0.432 576 K N -0.375 120.052 120.400 0.045 0.000 2.059 576 K HA -0.291 4.030 4.320 0.001 0.000 0.212 576 K C 1.842 178.471 176.600 0.047 0.000 1.050 576 K CA 2.341 58.647 56.287 0.030 0.000 0.927 576 K CB -0.290 32.221 32.500 0.017 0.000 0.714 576 K HN 0.590 nan 8.250 nan 0.000 0.447 577 Q N -0.275 119.565 119.800 0.068 0.000 2.230 577 Q HA -0.038 4.303 4.340 0.001 0.000 0.202 577 Q C 2.186 178.214 176.000 0.046 0.000 0.963 577 Q CA 0.977 56.811 55.803 0.052 0.000 0.866 577 Q CB -0.126 28.644 28.738 0.053 0.000 0.931 577 Q HN 0.427 nan 8.270 nan 0.000 0.452 578 A N 2.861 125.723 122.820 0.070 0.000 1.841 578 A HA -0.248 4.073 4.320 0.001 0.000 0.214 578 A C 2.190 179.814 177.584 0.067 0.000 1.195 578 A CA 1.793 53.871 52.037 0.069 0.000 0.611 578 A CB -0.589 18.467 19.000 0.094 0.000 0.835 578 A HN 0.324 nan 8.150 nan 0.000 0.443 579 K N -0.323 120.124 120.400 0.077 0.000 2.107 579 K HA -0.317 4.004 4.320 0.001 0.000 0.211 579 K C 2.105 178.738 176.600 0.056 0.000 1.049 579 K CA 2.376 58.710 56.287 0.077 0.000 0.927 579 K CB -0.349 32.202 32.500 0.085 0.000 0.714 579 K HN 0.558 nan 8.250 nan 0.000 0.452 580 Q N 0.047 119.873 119.800 0.043 0.000 2.119 580 Q HA -0.047 4.294 4.340 0.001 0.000 0.201 580 Q C 2.146 178.160 176.000 0.024 0.000 0.972 580 Q CA 1.402 57.222 55.803 0.029 0.000 0.847 580 Q CB -0.046 28.705 28.738 0.022 0.000 0.903 580 Q HN 0.525 nan 8.270 nan 0.000 0.433 581 L N 0.033 121.270 121.223 0.023 0.000 1.988 581 L HA -0.171 4.170 4.340 0.001 0.000 0.207 581 L C 2.525 179.413 176.870 0.030 0.000 1.071 581 L CA 1.918 56.765 54.840 0.011 0.000 0.744 581 L CB -0.735 41.321 42.059 -0.005 0.000 0.893 581 L HN 0.440 nan 8.230 nan 0.000 0.433 582 T N -2.669 111.915 114.554 0.051 0.000 2.665 582 T HA -0.303 4.048 4.350 0.001 0.000 0.268 582 T C 1.762 176.498 174.700 0.060 0.000 1.035 582 T CA 1.710 63.853 62.100 0.072 0.000 1.151 582 T CB -0.617 68.299 68.868 0.081 0.000 0.862 582 T HN 0.487 nan 8.240 nan 0.000 0.438 583 Q N 0.875 120.704 119.800 0.048 0.000 2.096 583 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 583 Q C 2.773 178.786 176.000 0.022 0.000 0.982 583 Q CA 1.557 57.382 55.803 0.037 0.000 0.850 583 Q CB -0.830 27.930 28.738 0.035 0.000 0.901 583 Q HN 0.754 nan 8.270 nan 0.000 0.422 584 G N 1.444 110.256 108.800 0.019 0.000 2.491 584 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 584 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 584 G C 1.471 176.376 174.900 0.008 0.000 1.180 584 G CA 0.729 45.833 45.100 0.007 0.000 0.774 584 G HN 0.187 nan 8.290 nan 0.000 0.562 585 L N 0.779 122.025 121.223 0.039 0.000 2.013 585 L HA -0.165 4.176 4.340 0.001 0.000 0.212 585 L C 3.485 180.379 176.870 0.040 0.000 1.073 585 L CA 1.160 56.046 54.840 0.078 0.000 0.753 585 L CB -0.609 41.546 42.059 0.160 0.000 0.890 585 L HN 0.331 nan 8.230 nan 0.000 0.432 586 A N 0.411 123.252 122.820 0.035 0.000 1.896 586 A HA -0.350 3.970 4.320 0.001 0.000 0.220 586 A C 2.442 179.989 177.584 -0.061 0.000 1.206 586 A CA 3.090 55.140 52.037 0.021 0.000 0.647 586 A CB -1.325 17.693 19.000 0.030 0.000 0.828 586 A HN 0.576 nan 8.150 nan 0.000 0.455 587 T N -2.253 112.243 114.554 -0.098 0.000 2.833 587 T HA -0.042 4.309 4.350 0.001 0.000 0.269 587 T C 1.301 175.746 174.700 -0.425 0.000 1.054 587 T CA 1.589 63.563 62.100 -0.209 0.000 1.135 587 T CB -0.415 68.386 68.868 -0.112 0.000 0.869 587 T HN 0.165 nan 8.240 nan 0.000 0.466 588 L N 1.383 122.455 121.223 -0.252 0.000 2.627 588 L HA 0.281 4.622 4.340 0.001 0.000 0.232 588 L C 0.186 176.967 176.870 -0.147 0.000 1.150 588 L CA 0.092 54.806 54.840 -0.209 0.000 0.917 588 L CB -1.040 40.992 42.059 -0.044 0.000 1.104 588 L HN 0.409 nan 8.230 nan 0.000 0.445 589 H N -2.738 116.352 119.070 0.032 0.000 2.677 589 H HA -0.178 4.379 4.556 0.001 0.000 0.321 589 H C 0.024 175.362 175.328 0.016 0.000 1.171 589 H CA 0.354 56.415 56.048 0.022 0.000 1.139 589 H CB -2.106 27.664 29.762 0.013 0.000 1.515 589 H HN 0.365 nan 8.280 nan 0.000 0.423 590 C N 0.265 119.624 119.300 0.098 0.000 2.822 590 C HA 0.557 5.018 4.460 0.001 0.000 0.341 590 C C 0.424 175.441 174.990 0.045 0.000 1.301 590 C CA -0.642 58.406 59.018 0.049 0.000 1.706 590 C CB 2.574 30.396 27.740 0.136 0.000 2.178 590 C HN 0.556 nan 8.230 nan 0.000 0.481 591 Q N 0.637 120.411 119.800 -0.044 0.000 2.337 591 Q HA 0.631 4.972 4.340 0.001 0.000 0.270 591 Q C -0.936 175.084 176.000 0.033 0.000 1.043 591 Q CA -0.250 55.564 55.803 0.018 0.000 0.794 591 Q CB 2.117 30.885 28.738 0.049 0.000 1.281 591 Q HN 0.845 nan 8.270 nan 0.000 0.446 592 A N 1.502 124.402 122.820 0.134 0.000 2.309 592 A HA 0.831 5.152 4.320 0.001 0.000 0.298 592 A C -0.811 176.888 177.584 0.191 0.000 1.165 592 A CA -0.245 51.888 52.037 0.160 0.000 0.821 592 A CB 0.837 19.927 19.000 0.149 0.000 1.102 592 A HN 0.702 nan 8.150 nan 0.000 0.500 593 A N 2.207 125.124 122.820 0.162 0.000 2.414 593 A HA 0.750 5.071 4.320 0.001 0.000 0.306 593 A C -0.798 176.864 177.584 0.129 0.000 1.054 593 A CA -0.426 51.723 52.037 0.187 0.000 0.724 593 A CB 0.924 20.043 19.000 0.198 0.000 1.267 593 A HN 0.737 nan 8.150 nan 0.000 0.418 594 I N 2.603 123.241 120.570 0.114 0.000 2.382 594 I HA 0.300 4.471 4.170 0.001 0.000 0.286 594 I C 0.512 176.694 176.117 0.108 0.000 1.002 594 I CA -0.272 61.096 61.300 0.114 0.000 1.135 594 I CB 1.939 40.029 38.000 0.150 0.000 1.288 594 I HN 0.768 nan 8.210 nan 0.000 0.448 595 S N 3.966 119.718 115.700 0.088 0.000 2.693 595 S HA 0.414 4.885 4.470 0.001 0.000 0.276 595 S C 0.021 174.699 174.600 0.131 0.000 1.192 595 S CA -0.601 57.647 58.200 0.079 0.000 0.994 595 S CB 1.350 64.563 63.200 0.021 0.000 1.012 595 S HN 0.601 nan 8.310 nan 0.000 0.550 596 Q N -1.000 118.885 119.800 0.142 0.000 2.434 596 Q HA -0.176 4.164 4.340 0.001 0.000 0.299 596 Q C -0.697 175.415 176.000 0.186 0.000 1.286 596 Q CA 0.777 56.677 55.803 0.162 0.000 0.872 596 Q CB -2.180 26.627 28.738 0.116 0.000 1.193 596 Q HN 0.605 nan 8.270 nan 0.000 0.466 597 F N -0.421 119.567 119.950 0.063 0.000 2.382 597 F HA 0.495 5.023 4.527 0.001 0.000 0.331 597 F C 1.642 177.502 175.800 0.099 0.000 1.121 597 F CA 1.222 59.235 58.000 0.023 0.000 1.183 597 F CB 0.847 39.811 39.000 -0.060 0.000 1.207 597 F HN 0.243 nan 8.300 nan 0.000 0.555 598 G N 2.053 110.458 108.800 -0.658 0.000 2.179 598 G HA2 -0.274 3.686 3.960 0.001 0.000 0.220 598 G HA3 -0.274 3.686 3.960 0.001 0.000 0.220 598 G C 0.421 175.368 174.900 0.079 0.000 0.990 598 G CA 0.104 45.126 45.100 -0.129 0.000 0.646 598 G HN 0.857 nan 8.290 nan 0.000 0.517 599 C N 1.029 120.282 119.300 -0.079 0.000 2.469 599 C HA 0.503 4.963 4.460 0.001 0.000 0.309 599 C C 2.167 177.115 174.990 -0.070 0.000 1.385 599 C CA 0.796 59.791 59.018 -0.040 0.000 1.890 599 C CB -0.618 27.106 27.740 -0.027 0.000 2.245 599 C HN 1.163 nan 8.230 nan 0.000 0.530 600 S N 2.201 117.832 115.700 -0.115 0.000 2.554 600 S HA 0.091 4.562 4.470 0.001 0.000 0.290 600 S C 0.894 175.458 174.600 -0.059 0.000 1.309 600 S CA -0.046 58.102 58.200 -0.085 0.000 1.047 600 S CB 0.057 63.199 63.200 -0.097 0.000 0.828 600 S HN 0.469 nan 8.310 nan 0.000 0.509 601 L N 1.103 122.309 121.223 -0.028 0.000 2.051 601 L HA -0.138 4.203 4.340 0.001 0.000 0.214 601 L C 0.921 177.800 176.870 0.016 0.000 1.076 601 L CA 1.320 56.158 54.840 -0.004 0.000 0.758 601 L CB -0.583 41.475 42.059 -0.000 0.000 0.890 601 L HN 0.685 nan 8.230 nan 0.000 0.433 602 N N -0.927 117.783 118.700 0.017 0.000 2.716 602 N HA 0.190 4.931 4.740 0.001 0.000 0.253 602 N C -2.038 173.496 175.510 0.040 0.000 1.170 602 N CA -0.935 52.151 53.050 0.059 0.000 0.807 602 N CB 1.477 40.007 38.487 0.072 0.000 1.183 602 N HN -0.080 nan 8.380 nan 0.000 0.524 603 P HA 0.026 nan 4.420 nan 0.000 0.223 603 P C 0.928 178.084 177.300 -0.241 0.000 1.151 603 P CA 0.797 63.695 63.100 -0.335 0.000 0.787 603 P CB 0.173 31.427 31.700 -0.743 0.000 0.788 604 F N -0.341 119.637 119.950 0.046 0.000 2.387 604 F HA 0.031 4.558 4.527 0.001 0.000 0.294 604 F C 1.986 177.835 175.800 0.082 0.000 1.093 604 F CA 0.904 58.992 58.000 0.148 0.000 1.420 604 F CB -1.070 38.007 39.000 0.128 0.000 1.086 604 F HN -0.122 nan 8.300 nan 0.000 0.531 605 N N 0.409 119.239 118.700 0.216 0.000 2.094 605 N HA -0.245 4.496 4.740 0.001 0.000 0.191 605 N C 1.983 177.564 175.510 0.118 0.000 1.023 605 N CA 1.095 54.227 53.050 0.136 0.000 0.857 605 N CB -0.298 38.261 38.487 0.119 0.000 1.013 605 N HN 0.251 nan 8.380 nan 0.000 0.426 606 A N 0.830 123.720 122.820 0.117 0.000 1.978 606 A HA -0.128 4.193 4.320 0.001 0.000 0.220 606 A C 1.943 179.600 177.584 0.122 0.000 1.170 606 A CA 1.027 53.143 52.037 0.132 0.000 0.636 606 A CB -0.392 18.661 19.000 0.087 0.000 0.810 606 A HN 0.163 nan 8.150 nan 0.000 0.448 607 L N -0.026 121.256 121.223 0.098 0.000 2.156 607 L HA -0.114 4.227 4.340 0.001 0.000 0.208 607 L C 2.204 179.061 176.870 -0.023 0.000 1.095 607 L CA 1.905 56.788 54.840 0.072 0.000 0.770 607 L CB -1.140 40.987 42.059 0.113 0.000 0.914 607 L HN 0.497 nan 8.230 nan 0.000 0.439 608 K N -1.059 119.239 120.400 -0.170 0.000 2.218 608 K HA -0.190 4.131 4.320 0.001 0.000 0.205 608 K C 1.641 178.026 176.600 -0.359 0.000 1.046 608 K CA 1.135 57.219 56.287 -0.338 0.000 0.933 608 K CB -0.137 32.031 32.500 -0.553 0.000 0.728 608 K HN 0.516 nan 8.250 nan 0.000 0.454 609 H N 0.019 119.125 119.070 0.060 0.000 2.557 609 H HA 0.124 4.681 4.556 0.001 0.000 0.281 609 H C 0.522 175.879 175.328 0.048 0.000 0.990 609 H CA -0.006 56.071 56.048 0.049 0.000 1.278 609 H CB 0.078 29.868 29.762 0.046 0.000 1.451 609 H HN -0.019 nan 8.280 nan 0.000 0.516 610 L N 1.500 122.811 121.223 0.146 0.000 2.379 610 L HA 0.289 4.630 4.340 0.001 0.000 0.269 610 L C 0.931 177.845 176.870 0.073 0.000 1.084 610 L CA -0.657 54.248 54.840 0.108 0.000 0.802 610 L CB 0.420 42.544 42.059 0.108 0.000 1.175 610 L HN -0.011 nan 8.230 nan 0.000 0.448 611 T N -0.540 114.055 114.554 0.068 0.000 3.005 611 T HA 0.644 4.995 4.350 0.001 0.000 0.323 611 T C -0.345 174.392 174.700 0.061 0.000 1.131 611 T CA -0.559 61.574 62.100 0.054 0.000 0.977 611 T CB -0.326 68.572 68.868 0.051 0.000 1.055 611 T HN 0.346 nan 8.240 nan 0.000 0.562 612 V N 4.069 124.012 119.914 0.050 0.000 2.487 612 V HA 0.347 4.468 4.120 0.001 0.000 0.298 612 V C 0.503 176.608 176.094 0.019 0.000 1.028 612 V CA -0.887 61.451 62.300 0.062 0.000 0.860 612 V CB 1.566 33.429 31.823 0.067 0.000 0.991 612 V HN 0.691 nan 8.190 nan 0.000 0.427 613 Q N 2.955 122.773 119.800 0.030 0.000 2.107 613 Q HA 0.289 4.630 4.340 0.001 0.000 0.195 613 Q C -0.084 175.770 176.000 -0.243 0.000 0.964 613 Q CA 1.329 57.043 55.803 -0.150 0.000 0.833 613 Q CB 0.119 28.699 28.738 -0.263 0.000 0.910 613 Q HN 0.724 nan 8.270 nan 0.000 0.465 614 F N -0.031 119.920 119.950 0.001 0.000 2.399 614 F HA 0.463 4.990 4.527 0.001 0.000 0.334 614 F C -0.283 175.485 175.800 -0.054 0.000 1.097 614 F CA -1.204 56.794 58.000 -0.002 0.000 1.076 614 F CB 0.919 39.956 39.000 0.063 0.000 1.162 614 F HN -0.106 nan 8.300 nan 0.000 0.495 615 I N 2.751 123.352 120.570 0.052 0.000 2.410 615 I HA 0.219 4.390 4.170 0.001 0.000 0.286 615 I C -0.410 175.660 176.117 -0.080 0.000 1.009 615 I CA -1.171 60.057 61.300 -0.119 0.000 1.111 615 I CB 1.749 39.461 38.000 -0.481 0.000 1.262 615 I HN 0.454 nan 8.210 nan 0.000 0.443 616 K N 6.445 126.831 120.400 -0.024 0.000 2.267 616 K HA 0.500 4.821 4.320 0.001 0.000 0.282 616 K C -0.409 176.228 176.600 0.063 0.000 1.078 616 K CA -0.535 55.744 56.287 -0.014 0.000 0.903 616 K CB 0.503 32.971 32.500 -0.054 0.000 1.111 616 K HN 0.391 nan 8.250 nan 0.000 0.475 617 I N 3.447 124.055 120.570 0.063 0.000 2.754 617 I HA -0.072 4.099 4.170 0.001 0.000 0.285 617 I C 0.560 176.827 176.117 0.250 0.000 1.166 617 I CA 0.334 61.726 61.300 0.153 0.000 1.417 617 I CB 0.642 38.674 38.000 0.054 0.000 1.382 617 I HN 0.662 nan 8.210 nan 0.000 0.588 618 D N 3.105 123.731 120.400 0.377 0.000 2.372 618 D HA 0.189 4.830 4.640 0.001 0.000 0.243 618 D C 1.302 177.826 176.300 0.374 0.000 1.121 618 D CA 0.513 54.721 54.000 0.345 0.000 0.898 618 D CB 1.154 42.139 40.800 0.309 0.000 1.202 618 D HN 0.640 nan 8.370 nan 0.000 0.428 619 G N 0.749 109.739 108.800 0.317 0.000 2.535 619 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 619 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 619 G C 1.391 176.343 174.900 0.087 0.000 1.122 619 G CA 0.916 46.187 45.100 0.285 0.000 0.769 619 G HN 0.507 nan 8.290 nan 0.000 0.549 620 S N 0.496 116.211 115.700 0.024 0.000 2.419 620 S HA -0.042 4.429 4.470 0.001 0.000 0.233 620 S C 1.880 176.371 174.600 -0.183 0.000 1.016 620 S CA 0.698 58.810 58.200 -0.146 0.000 0.974 620 S CB -0.488 62.548 63.200 -0.272 0.000 0.786 620 S HN 0.275 nan 8.310 nan 0.000 0.492 621 F N 1.595 121.577 119.950 0.053 0.000 2.456 621 F HA 0.175 4.702 4.527 0.001 0.000 0.298 621 F C 1.756 177.589 175.800 0.054 0.000 1.104 621 F CA 0.184 58.219 58.000 0.057 0.000 1.435 621 F CB -0.252 38.796 39.000 0.081 0.000 1.078 621 F HN 0.059 nan 8.300 nan 0.000 0.546 622 V N 0.252 120.300 119.914 0.225 0.000 3.563 622 V HA -0.023 4.098 4.120 0.001 0.000 0.299 622 V C 0.354 176.487 176.094 0.065 0.000 1.290 622 V CA 0.186 62.579 62.300 0.156 0.000 1.201 622 V CB -1.308 30.638 31.823 0.206 0.000 1.045 622 V HN 0.262 nan 8.190 nan 0.000 0.425 623 Q N 0.556 120.373 119.800 0.028 0.000 2.274 623 Q HA 0.264 4.605 4.340 0.001 0.000 0.260 623 Q C -0.386 175.611 176.000 -0.006 0.000 0.974 623 Q CA -0.567 55.223 55.803 -0.021 0.000 0.876 623 Q CB 1.063 29.762 28.738 -0.066 0.000 1.297 623 Q HN 0.298 nan 8.270 nan 0.000 0.446 624 D N 3.010 123.404 120.400 -0.010 0.000 2.746 624 D HA -0.188 4.453 4.640 0.001 0.000 0.241 624 D C 0.248 176.559 176.300 0.017 0.000 1.140 624 D CA 0.583 54.583 54.000 -0.001 0.000 0.707 624 D CB -0.449 40.345 40.800 -0.009 0.000 1.034 624 D HN 0.723 nan 8.370 nan 0.000 0.423 625 L N 0.597 121.834 121.223 0.024 0.000 2.270 625 L HA -0.137 4.204 4.340 0.001 0.000 0.210 625 L C 2.392 179.278 176.870 0.026 0.000 1.104 625 L CA 0.835 55.697 54.840 0.035 0.000 0.804 625 L CB -0.249 41.836 42.059 0.043 0.000 0.937 625 L HN 0.242 nan 8.230 nan 0.000 0.450 626 N N 0.262 118.972 118.700 0.017 0.000 2.247 626 N HA -0.241 4.500 4.740 0.001 0.000 0.189 626 N C 0.565 176.084 175.510 0.015 0.000 1.009 626 N CA 1.037 54.095 53.050 0.013 0.000 0.872 626 N CB -0.427 38.065 38.487 0.007 0.000 0.980 626 N HN 0.453 nan 8.380 nan 0.000 0.436 627 Q N -0.038 119.772 119.800 0.017 0.000 2.243 627 Q HA 0.291 4.631 4.340 0.001 0.000 0.252 627 Q C 1.317 177.332 176.000 0.024 0.000 0.909 627 Q CA -0.550 55.264 55.803 0.017 0.000 0.922 627 Q CB 2.237 30.983 28.738 0.015 0.000 1.215 627 Q HN 0.111 nan 8.270 nan 0.000 0.427 628 V N -0.001 119.927 119.914 0.023 0.000 2.379 628 V HA -0.225 3.895 4.120 0.001 0.000 0.245 628 V C 1.872 177.985 176.094 0.032 0.000 1.044 628 V CA 1.889 64.205 62.300 0.027 0.000 1.036 628 V CB -0.697 31.139 31.823 0.022 0.000 0.664 628 V HN 0.944 nan 8.190 nan 0.000 0.453 629 E N 1.435 121.653 120.200 0.029 0.000 2.130 629 E HA -0.346 4.005 4.350 0.001 0.000 0.196 629 E C 1.975 178.604 176.600 0.048 0.000 0.998 629 E CA 2.256 58.676 56.400 0.034 0.000 0.806 629 E CB -0.216 29.500 29.700 0.028 0.000 0.738 629 E HN 0.723 nan 8.360 nan 0.000 0.459 630 N N 0.289 119.019 118.700 0.049 0.000 2.106 630 N HA -0.165 4.576 4.740 0.001 0.000 0.188 630 N C 1.921 177.483 175.510 0.088 0.000 1.029 630 N CA 1.783 54.874 53.050 0.069 0.000 0.848 630 N CB -0.091 38.428 38.487 0.054 0.000 1.007 630 N HN 0.275 nan 8.380 nan 0.000 0.423 631 Q N 0.392 120.232 119.800 0.067 0.000 2.096 631 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 631 Q C 1.461 177.496 176.000 0.058 0.000 0.982 631 Q CA 0.983 56.825 55.803 0.064 0.000 0.850 631 Q CB -0.179 28.589 28.738 0.050 0.000 0.901 631 Q HN 0.360 nan 8.270 nan 0.000 0.422 632 E N 0.822 121.052 120.200 0.052 0.000 2.097 632 E HA -0.187 4.163 4.350 0.001 0.000 0.196 632 E C 2.078 178.713 176.600 0.058 0.000 1.000 632 E CA 0.972 57.398 56.400 0.045 0.000 0.804 632 E CB -0.185 29.538 29.700 0.039 0.000 0.740 632 E HN 0.404 nan 8.360 nan 0.000 0.454 633 I N 0.824 121.447 120.570 0.088 0.000 2.179 633 I HA -0.232 3.938 4.170 0.001 0.000 0.242 633 I C 2.650 178.843 176.117 0.126 0.000 1.088 633 I CA 0.794 62.171 61.300 0.130 0.000 1.357 633 I CB -1.022 37.093 38.000 0.192 0.000 1.051 633 I HN 0.130 nan 8.210 nan 0.000 0.409 634 L N 0.820 122.118 121.223 0.125 0.000 1.989 634 L HA -0.265 4.076 4.340 0.001 0.000 0.211 634 L C 2.777 179.646 176.870 -0.002 0.000 1.071 634 L CA 1.753 56.626 54.840 0.055 0.000 0.749 634 L CB -0.362 41.749 42.059 0.088 0.000 0.890 634 L HN 0.254 nan 8.230 nan 0.000 0.431 635 K N -0.514 119.892 120.400 0.010 0.000 2.044 635 K HA -0.202 4.119 4.320 0.001 0.000 0.210 635 K C 1.892 178.483 176.600 -0.014 0.000 1.049 635 K CA 1.602 57.879 56.287 -0.017 0.000 0.927 635 K CB -0.421 32.072 32.500 -0.012 0.000 0.713 635 K HN 0.492 nan 8.250 nan 0.000 0.443 636 G N 2.047 110.853 108.800 0.009 0.000 2.491 636 G HA2 -0.307 3.654 3.960 0.001 0.000 0.218 636 G HA3 -0.307 3.654 3.960 0.001 0.000 0.218 636 G C 1.514 176.429 174.900 0.024 0.000 1.180 636 G CA 0.880 45.989 45.100 0.015 0.000 0.774 636 G HN 0.290 nan 8.290 nan 0.000 0.562 637 L N 0.349 121.585 121.223 0.023 0.000 1.971 637 L HA -0.119 4.221 4.340 0.001 0.000 0.215 637 L C 2.973 179.877 176.870 0.058 0.000 1.072 637 L CA 1.712 56.578 54.840 0.043 0.000 0.758 637 L CB -0.340 41.627 42.059 -0.153 0.000 0.889 637 L HN 0.278 nan 8.230 nan 0.000 0.433 638 I N -0.446 120.114 120.570 -0.017 0.000 2.286 638 I HA -0.266 3.905 4.170 0.001 0.000 0.248 638 I C 2.803 178.924 176.117 0.008 0.000 1.115 638 I CA 0.998 62.282 61.300 -0.027 0.000 1.392 638 I CB -0.754 37.202 38.000 -0.073 0.000 1.065 638 I HN 0.297 nan 8.210 nan 0.000 0.418 639 A N 1.195 124.011 122.820 -0.007 0.000 1.851 639 A HA -0.247 4.074 4.320 0.001 0.000 0.216 639 A C 2.246 179.866 177.584 0.059 0.000 1.195 639 A CA 1.893 53.937 52.037 0.012 0.000 0.622 639 A CB -0.758 18.232 19.000 -0.016 0.000 0.831 639 A HN 0.451 nan 8.150 nan 0.000 0.444 640 E N -0.505 119.718 120.200 0.039 0.000 2.114 640 E HA -0.234 4.117 4.350 0.001 0.000 0.199 640 E C 1.852 178.517 176.600 0.108 0.000 1.008 640 E CA 1.533 57.928 56.400 -0.008 0.000 0.810 640 E CB -0.367 29.264 29.700 -0.115 0.000 0.739 640 E HN 0.597 nan 8.360 nan 0.000 0.456 641 L N -0.096 121.253 121.223 0.209 0.000 2.313 641 L HA -0.101 4.240 4.340 0.001 0.000 0.214 641 L C 2.433 179.357 176.870 0.089 0.000 1.119 641 L CA 0.896 55.840 54.840 0.173 0.000 0.809 641 L CB -0.396 41.667 42.059 0.007 0.000 0.933 641 L HN 0.212 nan 8.230 nan 0.000 0.449 642 H N -0.143 118.919 119.070 -0.013 0.000 2.403 642 H HA -0.092 4.465 4.556 0.002 0.000 0.298 642 H C 1.876 177.184 175.328 -0.033 0.000 1.059 642 H CA 1.104 57.129 56.048 -0.039 0.000 1.363 642 H CB 0.638 30.367 29.762 -0.055 0.000 1.410 642 H HN 0.274 nan 8.280 nan 0.000 0.528 643 E N 0.404 120.608 120.200 0.007 0.000 2.118 643 E HA -0.151 4.200 4.350 0.001 0.000 0.195 643 E C 1.893 178.451 176.600 -0.071 0.000 0.992 643 E CA 1.045 57.416 56.400 -0.049 0.000 0.804 643 E CB 0.103 29.783 29.700 -0.033 0.000 0.741 643 E HN 0.479 nan 8.360 nan 0.000 0.458 644 Q N 0.281 120.062 119.800 -0.032 0.000 2.365 644 Q HA -0.016 4.325 4.340 0.001 0.000 0.203 644 Q C -0.284 175.676 176.000 -0.068 0.000 0.929 644 Q CA 0.276 56.068 55.803 -0.018 0.000 0.948 644 Q CB 0.395 29.174 28.738 0.068 0.000 1.043 644 Q HN 0.404 nan 8.270 nan 0.000 0.505 645 Q N -0.001 119.715 119.800 -0.140 0.000 2.453 645 Q HA -0.176 4.164 4.340 0.001 0.000 0.294 645 Q C -0.644 175.276 176.000 -0.133 0.000 1.295 645 Q CA 0.934 56.629 55.803 -0.180 0.000 0.853 645 Q CB -1.787 26.861 28.738 -0.150 0.000 1.193 645 Q HN 0.152 nan 8.270 nan 0.000 0.461 646 K N 0.948 121.286 120.400 -0.102 0.000 2.123 646 K HA 0.598 4.919 4.320 0.001 0.000 0.248 646 K C 0.573 177.128 176.600 -0.075 0.000 0.969 646 K CA -0.895 55.328 56.287 -0.108 0.000 0.882 646 K CB 1.012 33.440 32.500 -0.120 0.000 1.080 646 K HN 0.223 nan 8.250 nan 0.000 0.441 647 L N 2.359 123.526 121.223 -0.094 0.000 2.314 647 L HA 0.184 4.525 4.340 0.001 0.000 0.275 647 L C -0.054 176.889 176.870 0.122 0.000 1.068 647 L CA -0.678 54.180 54.840 0.030 0.000 0.894 647 L CB 0.421 42.465 42.059 -0.025 0.000 1.275 647 L HN 0.492 nan 8.230 nan 0.000 0.432 648 S N 3.799 119.544 115.700 0.075 0.000 2.629 648 S HA 0.259 4.730 4.470 0.001 0.000 0.302 648 S C 0.105 174.780 174.600 0.125 0.000 1.244 648 S CA -0.151 58.072 58.200 0.039 0.000 1.098 648 S CB 0.006 63.199 63.200 -0.013 0.000 0.858 648 S HN 0.372 nan 8.310 nan 0.000 0.502 649 I N 3.030 123.648 120.570 0.079 0.000 2.392 649 I HA 0.452 4.623 4.170 0.001 0.000 0.295 649 I C -0.427 175.699 176.117 0.015 0.000 0.985 649 I CA -0.984 60.350 61.300 0.056 0.000 1.221 649 I CB 1.566 39.518 38.000 -0.080 0.000 1.366 649 I HN 0.323 nan 8.210 nan 0.000 0.467 650 V N 7.166 127.093 119.914 0.023 0.000 2.577 650 V HA 0.420 4.541 4.120 0.001 0.000 0.303 650 V C -2.367 173.734 176.094 0.012 0.000 1.042 650 V CA -1.390 60.933 62.300 0.038 0.000 0.872 650 V CB 2.066 33.924 31.823 0.059 0.000 0.998 650 V HN 0.588 nan 8.190 nan 0.000 0.423 651 P HA 0.652 nan 4.420 nan 0.000 0.289 651 P C -0.694 176.600 177.300 -0.011 0.000 1.300 651 P CA -0.787 62.207 63.100 -0.177 0.000 0.828 651 P CB 0.414 31.857 31.700 -0.429 0.000 1.235 652 F N -3.454 116.530 119.950 0.056 0.000 3.040 652 F HA -0.150 4.378 4.527 0.001 0.000 0.298 652 F C -0.224 175.620 175.800 0.074 0.000 0.948 652 F CA 0.024 58.064 58.000 0.067 0.000 1.022 652 F CB -2.593 36.440 39.000 0.055 0.000 1.023 652 F HN -0.127 nan 8.300 nan 0.000 0.742 653 V N 0.948 120.969 119.914 0.178 0.000 2.372 653 V HA 0.201 4.322 4.120 0.001 0.000 0.261 653 V C 0.917 177.131 176.094 0.200 0.000 1.055 653 V CA 0.078 62.473 62.300 0.158 0.000 0.930 653 V CB 1.305 33.209 31.823 0.135 0.000 1.031 653 V HN 0.284 nan 8.190 nan 0.000 0.479 654 E N 2.725 123.017 120.200 0.154 0.000 2.651 654 E HA 0.290 4.641 4.350 0.001 0.000 0.208 654 E C 0.041 176.687 176.600 0.076 0.000 0.997 654 E CA 0.091 56.606 56.400 0.192 0.000 1.020 654 E CB 0.764 30.575 29.700 0.184 0.000 1.052 654 E HN 0.824 nan 8.360 nan 0.000 0.465 655 S N -2.319 113.259 115.700 -0.203 0.000 2.678 655 S HA 0.454 4.925 4.470 0.001 0.000 0.290 655 S C 0.733 174.812 174.600 -0.868 0.000 1.047 655 S CA -0.394 57.494 58.200 -0.519 0.000 0.851 655 S CB 0.429 63.519 63.200 -0.183 0.000 1.058 655 S HN -0.015 nan 8.310 nan 0.000 0.451 656 A N 2.712 124.858 122.820 -1.124 0.000 1.903 656 A HA -0.054 4.267 4.320 0.001 0.000 0.219 656 A C 2.554 179.974 177.584 -0.272 0.000 1.191 656 A CA 2.888 54.547 52.037 -0.629 0.000 0.638 656 A CB -1.712 17.147 19.000 -0.236 0.000 0.823 656 A HN 1.892 nan 8.150 nan 0.000 0.451 657 S N -0.587 114.995 115.700 -0.197 0.000 2.380 657 S HA -0.230 4.241 4.470 0.001 0.000 0.229 657 S C 1.902 176.460 174.600 -0.071 0.000 1.050 657 S CA 2.402 60.543 58.200 -0.099 0.000 1.100 657 S CB -0.861 62.295 63.200 -0.072 0.000 0.984 657 S HN 0.440 nan 8.310 nan 0.000 0.434 658 V N 2.483 122.345 119.914 -0.087 0.000 2.255 658 V HA -0.178 3.943 4.120 0.001 0.000 0.247 658 V C 2.465 178.559 176.094 -0.001 0.000 1.051 658 V CA 2.135 64.419 62.300 -0.027 0.000 1.018 658 V CB -0.936 30.881 31.823 -0.011 0.000 0.641 658 V HN 0.610 nan 8.190 nan 0.000 0.445 659 L N -0.038 121.162 121.223 -0.039 0.000 2.010 659 L HA -0.338 4.003 4.340 0.001 0.000 0.219 659 L C 2.615 179.537 176.870 0.088 0.000 1.077 659 L CA 2.241 57.101 54.840 0.034 0.000 0.773 659 L CB -0.663 41.407 42.059 0.018 0.000 0.892 659 L HN 0.400 nan 8.230 nan 0.000 0.436 660 A N -0.531 122.318 122.820 0.047 0.000 1.852 660 A HA -0.331 3.990 4.320 0.001 0.000 0.217 660 A C 2.183 179.850 177.584 0.138 0.000 1.215 660 A CA 3.122 55.206 52.037 0.078 0.000 0.641 660 A CB -1.451 17.562 19.000 0.022 0.000 0.838 660 A HN 0.558 nan 8.150 nan 0.000 0.450 661 T N 0.612 115.218 114.554 0.086 0.000 2.685 661 T HA -0.190 4.161 4.350 0.001 0.000 0.268 661 T C 1.773 176.531 174.700 0.097 0.000 1.034 661 T CA 1.693 63.844 62.100 0.085 0.000 1.149 661 T CB -0.490 68.413 68.868 0.059 0.000 0.860 661 T HN 0.371 nan 8.240 nan 0.000 0.449 662 L N -1.444 119.840 121.223 0.101 0.000 2.109 662 L HA 0.011 4.352 4.340 0.001 0.000 0.207 662 L C 2.451 179.369 176.870 0.079 0.000 1.086 662 L CA 1.136 56.023 54.840 0.079 0.000 0.760 662 L CB -0.464 41.643 42.059 0.080 0.000 0.910 662 L HN 0.373 nan 8.230 nan 0.000 0.437 663 W N 1.308 122.603 121.300 -0.008 0.000 2.355 663 W HA -0.286 4.375 4.660 0.001 0.000 0.309 663 W C 2.849 179.354 176.519 -0.025 0.000 1.206 663 W CA 1.932 59.266 57.345 -0.019 0.000 1.284 663 W CB -0.067 29.384 29.460 -0.017 0.000 1.145 663 W HN 0.150 nan 8.180 nan 0.000 0.502 664 Q N 0.250 120.259 119.800 0.347 0.000 2.152 664 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 664 Q C 2.130 178.120 176.000 -0.016 0.000 0.985 664 Q CA 2.494 58.420 55.803 0.206 0.000 0.863 664 Q CB -0.545 28.301 28.738 0.180 0.000 0.904 664 Q HN 0.277 nan 8.270 nan 0.000 0.422 665 A N -0.586 122.217 122.820 -0.029 0.000 2.014 665 A HA 0.181 4.502 4.320 0.001 0.000 0.218 665 A C 1.664 179.151 177.584 -0.162 0.000 1.163 665 A CA 1.213 53.210 52.037 -0.067 0.000 0.652 665 A CB -0.447 18.541 19.000 -0.021 0.000 0.808 665 A HN 0.779 nan 8.150 nan 0.000 0.449 666 G N -2.587 106.050 108.800 -0.273 0.000 2.159 666 G HA2 0.214 4.175 3.960 0.001 0.000 0.170 666 G HA3 0.214 4.175 3.960 0.001 0.000 0.170 666 G C 0.304 175.013 174.900 -0.319 0.000 1.007 666 G CA 0.055 44.921 45.100 -0.390 0.000 0.672 666 G HN 1.512 nan 8.290 nan 0.000 0.507 667 A N 0.920 123.608 122.820 -0.220 0.000 2.545 667 A HA 0.541 4.862 4.320 0.001 0.000 0.253 667 A C 1.733 179.227 177.584 -0.150 0.000 1.074 667 A CA 1.826 53.789 52.037 -0.122 0.000 0.760 667 A CB 0.194 19.166 19.000 -0.047 0.000 1.005 667 A HN 1.657 nan 8.150 nan 0.000 0.506 668 T N 1.371 115.869 114.554 -0.093 0.000 3.055 668 T HA 0.133 4.484 4.350 0.001 0.000 0.265 668 T C 0.289 174.830 174.700 -0.265 0.000 1.111 668 T CA 1.078 63.083 62.100 -0.159 0.000 1.118 668 T CB -0.358 68.463 68.868 -0.079 0.000 0.909 668 T HN 0.549 nan 8.240 nan 0.000 0.501 669 Y N -0.963 119.338 120.300 0.003 0.000 2.677 669 Y HA 0.771 5.322 4.550 0.001 0.000 0.334 669 Y C -0.415 175.471 175.900 -0.023 0.000 1.154 669 Y CA -1.597 56.510 58.100 0.010 0.000 1.070 669 Y CB 1.921 40.400 38.460 0.032 0.000 1.294 669 Y HN -0.002 nan 8.280 nan 0.000 0.475 670 I N 0.930 121.595 120.570 0.158 0.000 2.842 670 I HA 0.292 4.463 4.170 0.001 0.000 0.296 670 I C -1.703 174.408 176.117 -0.011 0.000 1.538 670 I CA -0.563 60.771 61.300 0.057 0.000 0.994 670 I CB 2.869 40.909 38.000 0.068 0.000 1.372 670 I HN 0.619 nan 8.210 nan 0.000 0.478 671 Q N 2.998 122.773 119.800 -0.043 0.000 2.468 671 Q HA 0.657 4.998 4.340 0.001 0.000 0.263 671 Q C -1.645 174.309 176.000 -0.077 0.000 0.979 671 Q CA -0.583 55.157 55.803 -0.105 0.000 0.932 671 Q CB 2.835 31.468 28.738 -0.175 0.000 1.462 671 Q HN 0.946 nan 8.270 nan 0.000 0.403 672 G N 1.158 109.931 108.800 -0.044 0.000 2.387 672 G HA2 0.103 4.064 3.960 0.001 0.000 0.294 672 G HA3 0.103 4.064 3.960 0.001 0.000 0.294 672 G C -1.482 173.491 174.900 0.121 0.000 1.509 672 G CA -0.523 44.616 45.100 0.066 0.000 0.806 672 G HN 0.665 nan 8.290 nan 0.000 0.546 673 Y N -0.051 120.291 120.300 0.071 0.000 2.365 673 Y HA 0.037 4.588 4.550 0.001 0.000 0.293 673 Y C 2.364 178.314 175.900 0.083 0.000 1.119 673 Y CA 1.733 59.873 58.100 0.065 0.000 1.203 673 Y CB 0.126 38.644 38.460 0.097 0.000 1.026 673 Y HN 0.633 nan 8.280 nan 0.000 0.549 674 Y N -0.193 120.155 120.300 0.081 0.000 2.274 674 Y HA -0.224 4.327 4.550 0.002 0.000 0.290 674 Y C 1.339 177.219 175.900 -0.033 0.000 1.145 674 Y CA 1.319 59.426 58.100 0.012 0.000 1.203 674 Y CB -0.190 38.307 38.460 0.062 0.000 0.984 674 Y HN 0.107 nan 8.280 nan 0.000 0.533 675 L N 0.134 121.331 121.223 -0.045 0.000 2.034 675 L HA 0.060 4.401 4.340 0.001 0.000 0.203 675 L C 0.421 177.139 176.870 -0.253 0.000 1.074 675 L CA 1.564 56.306 54.840 -0.163 0.000 0.748 675 L CB -0.965 41.016 42.059 -0.130 0.000 0.905 675 L HN 0.352 nan 8.230 nan 0.000 0.439 676 Q N -1.617 118.027 119.800 -0.259 0.000 2.518 676 Q HA 0.464 4.805 4.340 0.001 0.000 0.254 676 Q C -0.646 175.294 176.000 -0.100 0.000 0.962 676 Q CA -0.082 55.577 55.803 -0.239 0.000 0.982 676 Q CB 0.735 29.314 28.738 -0.265 0.000 1.516 676 Q HN 0.180 nan 8.270 nan 0.000 0.426 677 G N 2.736 111.513 108.800 -0.039 0.000 2.621 677 G HA2 0.531 4.491 3.960 0.001 0.000 0.271 677 G HA3 0.531 4.491 3.960 0.001 0.000 0.271 677 G C -2.499 172.505 174.900 0.173 0.000 1.236 677 G CA -1.181 44.099 45.100 0.299 0.000 0.958 677 G HN 0.494 nan 8.290 nan 0.000 0.512 678 P HA 0.210 nan 4.420 nan 0.000 0.267 678 P C -0.350 177.034 177.300 0.140 0.000 1.205 678 P CA 0.141 63.322 63.100 0.134 0.000 0.765 678 P CB 1.328 33.082 31.700 0.090 0.000 0.828 679 S N 1.712 117.508 115.700 0.159 0.000 2.634 679 S HA 0.250 4.721 4.470 0.001 0.000 0.296 679 S C 0.974 175.678 174.600 0.173 0.000 1.104 679 S CA -0.419 57.874 58.200 0.156 0.000 0.920 679 S CB 1.517 64.817 63.200 0.167 0.000 1.111 679 S HN 0.277 nan 8.310 nan 0.000 0.493 680 Q N 1.265 121.153 119.800 0.147 0.000 2.224 680 Q HA 0.315 4.656 4.340 0.001 0.000 0.203 680 Q C 0.142 176.285 176.000 0.239 0.000 0.970 680 Q CA 1.291 57.185 55.803 0.152 0.000 0.865 680 Q CB 0.026 28.827 28.738 0.106 0.000 0.922 680 Q HN 0.710 nan 8.270 nan 0.000 0.445 681 A N -0.222 122.707 122.820 0.181 0.000 2.371 681 A HA 0.506 4.826 4.320 0.001 0.000 0.311 681 A C -0.720 176.788 177.584 -0.127 0.000 1.068 681 A CA -0.702 51.358 52.037 0.038 0.000 0.744 681 A CB 0.940 19.963 19.000 0.039 0.000 1.239 681 A HN 0.294 nan 8.150 nan 0.000 0.435 682 M N 2.466 121.721 119.600 -0.575 0.000 3.593 682 M HA 0.031 4.511 4.480 0.001 0.000 0.204 682 M C -0.226 176.018 176.300 -0.093 0.000 1.569 682 M CA 0.179 54.963 55.300 -0.860 0.000 1.694 682 M CB -0.557 31.111 32.600 -1.553 0.000 1.149 682 M HN 0.728 nan 8.290 nan 0.000 0.552 683 D N 0.033 120.531 120.400 0.163 0.000 2.323 683 D HA -0.015 4.626 4.640 0.001 0.000 0.218 683 D C 0.143 176.673 176.300 0.383 0.000 0.973 683 D CA 0.384 54.530 54.000 0.243 0.000 0.890 683 D CB 0.135 41.046 40.800 0.185 0.000 1.011 683 D HN 0.421 nan 8.370 nan 0.000 0.499 684 Y N 2.275 122.815 120.300 0.400 0.000 2.910 684 Y HA -0.156 4.395 4.550 0.001 0.000 0.358 684 Y C 0.313 176.496 175.900 0.472 0.000 1.293 684 Y CA -0.208 58.125 58.100 0.387 0.000 1.630 684 Y CB 0.225 38.934 38.460 0.416 0.000 1.178 684 Y HN -0.173 nan 8.280 nan 0.000 0.550 685 D N 6.493 126.818 120.400 -0.126 0.000 2.342 685 D HA -0.039 4.601 4.640 0.001 0.000 0.260 685 D C -0.042 176.127 176.300 -0.218 0.000 1.278 685 D CA 0.321 54.267 54.000 -0.090 0.000 0.910 685 D CB -0.157 40.568 40.800 -0.124 0.000 1.079 685 D HN 0.605 nan 8.370 nan 0.000 0.496 686 F N 1.662 121.481 119.950 -0.218 0.000 2.773 686 F HA 0.013 4.541 4.527 0.002 0.000 0.304 686 F C 1.369 177.126 175.800 -0.071 0.000 1.129 686 F CA -0.439 57.491 58.000 -0.118 0.000 1.378 686 F CB 0.328 39.355 39.000 0.044 0.000 1.095 686 F HN 0.203 nan 8.300 nan 0.000 0.565 687 S N 0.000 115.731 115.700 0.051 0.000 2.498 687 S HA 0.000 4.471 4.470 0.001 0.000 0.327 687 S CA 0.000 58.216 58.200 0.027 0.000 1.107 687 S CB 0.000 63.213 63.200 0.022 0.000 0.593 687 S HN 0.000 nan 8.310 nan 0.000 0.517