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 3g07_1_D DATA FIRST_RESID 431 DATA SEQUENCE DGRLRVLKPE WFRGRDVLDL GCNVGHLTLS IACKWGPSRX VGLDIDSRLI DATA SEQUENCE HSARQNIXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVP LDGADTSVFP NNVVFVTGNY VLDRDDLVEA QTPEYDVVLC DATA SEQUENCE LSLTKWVHLN WGDEGLKRXF RRIYRHLRPG GILVLEPQPW SSYGKRKTLT DATA SEQUENCE ETIYKNYYRI QLKPEQFSSY LTSPDVGFSS YELVXXXXXX XXXXXRPVYL DATA SEQUENCE FHKAR 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 431 D HA 0.000 nan 4.640 nan 0.000 0.175 431 D C 0.000 176.274 176.300 -0.043 0.000 2.045 431 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 431 D CB 0.000 40.752 40.800 -0.079 0.000 0.688 432 G N 0.460 109.249 108.800 -0.018 0.000 2.469 432 G HA2 0.020 3.980 3.960 -0.000 0.000 0.219 432 G HA3 0.020 3.980 3.960 -0.000 0.000 0.219 432 G C 1.964 176.877 174.900 0.021 0.000 1.150 432 G CA 3.051 48.154 45.100 0.004 0.000 0.763 432 G HN 1.118 nan 8.290 nan 0.000 0.561 433 R N -0.216 120.297 120.500 0.022 0.000 2.189 433 R HA 0.374 4.714 4.340 -0.000 0.000 0.223 433 R C 2.854 179.204 176.300 0.082 0.000 1.092 433 R CA 1.803 57.933 56.100 0.050 0.000 0.989 433 R CB -1.651 28.680 30.300 0.051 0.000 0.876 433 R HN 0.939 nan 8.270 nan 0.000 0.457 434 L N -0.085 121.164 121.223 0.044 0.000 2.353 434 L HA 0.159 4.499 4.340 -0.000 0.000 0.220 434 L C 2.868 179.881 176.870 0.239 0.000 1.133 434 L CA 2.590 57.488 54.840 0.097 0.000 0.798 434 L CB -2.043 39.924 42.059 -0.153 0.000 0.922 434 L HN 0.748 nan 8.230 nan 0.000 0.445 435 R N -0.600 119.981 120.500 0.136 0.000 2.119 435 R HA 0.380 4.720 4.340 -0.000 0.000 0.222 435 R C 2.414 178.784 176.300 0.117 0.000 1.088 435 R CA 2.001 58.176 56.100 0.124 0.000 0.984 435 R CB -1.526 28.816 30.300 0.070 0.000 0.884 435 R HN 1.211 nan 8.270 nan 0.000 0.447 436 V N 0.466 120.447 119.914 0.111 0.000 2.649 436 V HA 0.343 4.463 4.120 -0.000 0.000 0.248 436 V C 1.477 177.643 176.094 0.121 0.000 1.054 436 V CA 0.670 63.023 62.300 0.090 0.000 1.073 436 V CB -0.287 31.577 31.823 0.068 0.000 0.699 436 V HN 0.400 nan 8.190 nan 0.000 0.463 437 L N 1.524 122.871 121.223 0.207 0.000 2.439 437 L HA 0.519 4.858 4.340 -0.000 0.000 0.269 437 L C 0.582 177.527 176.870 0.125 0.000 1.179 437 L CA 0.277 55.283 54.840 0.277 0.000 0.828 437 L CB 0.533 42.877 42.059 0.474 0.000 1.106 437 L HN 0.340 nan 8.230 nan 0.000 0.467 438 K N 3.393 123.810 120.400 0.029 0.000 2.307 438 K HA 0.407 4.727 4.320 -0.000 0.000 0.263 438 K C -2.244 174.100 176.600 -0.427 0.000 0.973 438 K CA -1.749 54.415 56.287 -0.206 0.000 0.846 438 K CB 0.895 33.330 32.500 -0.108 0.000 1.100 438 K HN 0.337 nan 8.250 nan 0.000 0.438 439 P HA -0.301 nan 4.420 nan 0.000 0.216 439 P C 1.202 178.285 177.300 -0.362 0.000 1.153 439 P CA 1.638 64.020 63.100 -1.197 0.000 0.858 439 P CB 0.382 31.415 31.700 -1.111 0.000 0.789 440 E N -0.964 119.084 120.200 -0.253 0.000 2.267 440 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 440 E C 2.339 178.863 176.600 -0.127 0.000 0.998 440 E CA 1.701 58.020 56.400 -0.135 0.000 0.830 440 E CB -1.690 27.944 29.700 -0.110 0.000 0.751 440 E HN 0.460 nan 8.360 nan 0.000 0.491 441 W N 0.964 122.143 121.300 -0.202 0.000 2.425 441 W HA 0.143 4.802 4.660 -0.000 0.000 0.277 441 W C 1.731 177.948 176.519 -0.503 0.000 1.231 441 W CA 0.944 58.041 57.345 -0.413 0.000 1.248 441 W CB -1.011 28.041 29.460 -0.679 0.000 1.117 441 W HN 0.115 nan 8.180 nan 0.000 0.568 442 F N -0.460 119.476 119.950 -0.024 0.000 2.537 442 F HA 0.358 4.884 4.527 -0.000 0.000 0.277 442 F C 2.036 177.876 175.800 0.068 0.000 1.013 442 F CA 0.329 58.369 58.000 0.067 0.000 1.332 442 F CB -1.024 38.090 39.000 0.189 0.000 1.108 442 F HN 0.040 nan 8.300 nan 0.000 0.679 443 R N 1.496 122.137 120.500 0.235 0.000 2.549 443 R HA 0.345 4.685 4.340 -0.000 0.000 0.336 443 R C 1.290 177.653 176.300 0.105 0.000 0.891 443 R CA 0.544 56.740 56.100 0.159 0.000 1.102 443 R CB -2.124 28.228 30.300 0.088 0.000 0.899 443 R HN 1.028 nan 8.270 nan 0.000 0.407 444 G N 1.180 110.047 108.800 0.111 0.000 2.179 444 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.260 444 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.260 444 G C 0.359 175.299 174.900 0.067 0.000 0.977 444 G CA 0.421 45.567 45.100 0.076 0.000 0.641 444 G HN 0.810 nan 8.290 nan 0.000 0.533 445 R N 0.348 120.903 120.500 0.090 0.000 2.691 445 R HA 0.545 4.884 4.340 -0.000 0.000 0.259 445 R C -0.987 175.376 176.300 0.104 0.000 1.048 445 R CA -0.819 55.325 56.100 0.073 0.000 1.086 445 R CB 0.594 30.920 30.300 0.044 0.000 1.166 445 R HN 0.131 nan 8.270 nan 0.000 0.526 446 D N 1.052 121.509 120.400 0.095 0.000 2.249 446 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 446 D C -0.497 175.969 176.300 0.276 0.000 1.114 446 D CA -0.267 53.821 54.000 0.147 0.000 0.854 446 D CB 1.683 42.500 40.800 0.029 0.000 1.132 446 D HN 0.032 nan 8.370 nan 0.000 0.461 447 V N 2.640 122.738 119.914 0.306 0.000 2.540 447 V HA 0.362 4.482 4.120 -0.000 0.000 0.302 447 V C -0.506 175.575 176.094 -0.021 0.000 1.035 447 V CA -0.989 61.429 62.300 0.196 0.000 0.873 447 V CB 2.049 34.020 31.823 0.247 0.000 0.992 447 V HN 0.296 nan 8.190 nan 0.000 0.428 448 L N 3.567 124.566 121.223 -0.372 0.000 2.298 448 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 448 L C -0.599 176.090 176.870 -0.302 0.000 1.013 448 L CA -0.005 54.451 54.840 -0.640 0.000 0.824 448 L CB 1.318 42.579 42.059 -1.330 0.000 1.221 448 L HN 0.705 nan 8.230 nan 0.000 0.418 449 D N 5.283 125.575 120.400 -0.181 0.000 2.428 449 D HA 0.248 4.887 4.640 -0.000 0.000 0.221 449 D C -0.561 175.678 176.300 -0.101 0.000 1.123 449 D CA -0.038 53.914 54.000 -0.080 0.000 0.869 449 D CB 0.355 41.152 40.800 -0.004 0.000 1.032 449 D HN 0.534 nan 8.370 nan 0.000 0.506 450 L N 3.034 124.172 121.223 -0.141 0.000 2.367 450 L HA 0.370 4.709 4.340 -0.000 0.000 0.275 450 L C 1.396 178.238 176.870 -0.047 0.000 1.129 450 L CA -0.423 54.318 54.840 -0.165 0.000 0.839 450 L CB 1.081 42.980 42.059 -0.267 0.000 1.133 450 L HN 0.699 nan 8.230 nan 0.000 0.453 451 G N 2.520 111.309 108.800 -0.018 0.000 2.374 451 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.289 451 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.289 451 G C 0.726 175.644 174.900 0.031 0.000 1.004 451 G CA 0.202 45.316 45.100 0.023 0.000 1.292 451 G HN 1.011 nan 8.290 nan 0.000 0.502 452 C N -0.361 118.966 119.300 0.044 0.000 2.539 452 C HA 0.310 4.769 4.460 -0.000 0.000 0.268 452 C C 1.609 176.624 174.990 0.042 0.000 1.395 452 C CA 0.168 59.229 59.018 0.072 0.000 1.757 452 C CB -1.299 26.536 27.740 0.159 0.000 1.851 452 C HN 1.123 nan 8.230 nan 0.000 0.545 453 N N 0.992 119.695 118.700 0.006 0.000 1.191 453 N HA -0.265 4.475 4.740 -0.000 0.000 0.120 453 N C 0.843 176.309 175.510 -0.073 0.000 0.826 453 N CA 2.935 55.964 53.050 -0.035 0.000 0.876 453 N CB -0.965 37.503 38.487 -0.031 0.000 1.050 453 N HN 0.838 nan 8.380 nan 0.000 0.603 454 V N -1.352 118.511 119.914 -0.085 0.000 3.510 454 V HA 0.366 4.486 4.120 -0.000 0.000 0.270 454 V C 1.668 177.664 176.094 -0.162 0.000 1.201 454 V CA 1.487 63.702 62.300 -0.141 0.000 1.166 454 V CB -0.599 31.163 31.823 -0.103 0.000 0.825 454 V HN 1.223 nan 8.190 nan 0.000 0.484 455 G N -0.979 107.786 108.800 -0.059 0.000 2.162 455 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 455 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 455 G C 0.703 175.656 174.900 0.089 0.000 0.976 455 G CA 1.360 46.514 45.100 0.091 0.000 0.655 455 G HN 1.357 nan 8.290 nan 0.000 0.533 456 H N -0.931 118.144 119.070 0.008 0.000 2.319 456 H HA 0.121 4.677 4.556 -0.000 0.000 0.297 456 H C 2.721 178.026 175.328 -0.039 0.000 1.097 456 H CA 2.229 58.267 56.048 -0.017 0.000 1.285 456 H CB -0.294 29.446 29.762 -0.037 0.000 1.368 456 H HN 0.770 nan 8.280 nan 0.000 0.495 457 L N 0.859 122.062 121.223 -0.034 0.000 2.027 457 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 457 L C 2.754 179.573 176.870 -0.084 0.000 1.074 457 L CA 2.558 57.351 54.840 -0.079 0.000 0.745 457 L CB -0.790 41.242 42.059 -0.044 0.000 0.898 457 L HN 0.576 nan 8.230 nan 0.000 0.433 458 T N -0.130 114.432 114.554 0.014 0.000 2.699 458 T HA -0.242 4.107 4.350 -0.000 0.000 0.268 458 T C 1.952 176.658 174.700 0.010 0.000 1.036 458 T CA 1.994 64.117 62.100 0.039 0.000 1.147 458 T CB -0.404 68.576 68.868 0.187 0.000 0.862 458 T HN 0.291 nan 8.240 nan 0.000 0.446 459 L N 0.537 121.792 121.223 0.054 0.000 2.072 459 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 459 L C 2.917 179.637 176.870 -0.251 0.000 1.079 459 L CA 0.937 55.788 54.840 0.019 0.000 0.752 459 L CB -0.586 41.531 42.059 0.096 0.000 0.906 459 L HN 0.235 nan 8.230 nan 0.000 0.436 460 S N 0.197 115.736 115.700 -0.268 0.000 2.368 460 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 460 S C 1.960 176.224 174.600 -0.560 0.000 1.030 460 S CA 1.176 59.129 58.200 -0.411 0.000 0.999 460 S CB -0.165 62.810 63.200 -0.375 0.000 0.844 460 S HN 0.280 nan 8.310 nan 0.000 0.459 461 I N 1.609 121.876 120.570 -0.506 0.000 2.202 461 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 461 I C 2.768 178.722 176.117 -0.270 0.000 1.091 461 I CA 1.032 62.009 61.300 -0.538 0.000 1.368 461 I CB -0.666 37.055 38.000 -0.466 0.000 1.058 461 I HN 0.254 nan 8.210 nan 0.000 0.410 462 A N 0.017 122.737 122.820 -0.168 0.000 1.917 462 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 462 A C 2.532 180.059 177.584 -0.095 0.000 1.182 462 A CA 2.173 54.203 52.037 -0.011 0.000 0.633 462 A CB -1.225 17.863 19.000 0.146 0.000 0.819 462 A HN 0.627 nan 8.150 nan 0.000 0.448 463 C N -0.970 118.046 119.300 -0.474 0.000 2.675 463 C HA 0.178 4.638 4.460 -0.000 0.000 0.285 463 C C 3.184 177.983 174.990 -0.319 0.000 1.282 463 C CA 2.605 61.229 59.018 -0.657 0.000 1.708 463 C CB -1.014 26.078 27.740 -1.081 0.000 2.134 463 C HN 0.645 nan 8.230 nan 0.000 0.494 464 K N -0.997 119.159 120.400 -0.406 0.000 2.063 464 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 464 K C 1.492 178.062 176.600 -0.049 0.000 1.048 464 K CA 2.030 58.114 56.287 -0.338 0.000 0.928 464 K CB -0.993 31.109 32.500 -0.664 0.000 0.713 464 K HN 0.857 nan 8.250 nan 0.000 0.442 465 W N -0.262 120.986 121.300 -0.086 0.000 3.132 465 W HA 0.449 5.109 4.660 -0.000 0.000 0.364 465 W C 0.951 177.485 176.519 0.026 0.000 1.129 465 W CA -0.443 56.887 57.345 -0.025 0.000 1.815 465 W CB -0.782 28.655 29.460 -0.038 0.000 1.099 465 W HN 0.508 nan 8.180 nan 0.000 0.605 466 G N 3.013 111.933 108.800 0.200 0.000 2.352 466 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.283 466 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.283 466 G C -2.552 172.454 174.900 0.176 0.000 0.946 466 G CA -0.669 44.528 45.100 0.162 0.000 1.317 466 G HN -0.053 nan 8.290 nan 0.000 0.478 467 P HA 0.235 nan 4.420 nan 0.000 0.275 467 P C 1.247 178.624 177.300 0.128 0.000 1.228 467 P CA 0.161 63.372 63.100 0.185 0.000 0.786 467 P CB 1.078 32.902 31.700 0.207 0.000 0.927 468 S N 2.449 118.212 115.700 0.104 0.000 2.399 468 S HA -0.111 4.358 4.470 -0.000 0.000 0.231 468 S C 0.912 175.549 174.600 0.061 0.000 1.022 468 S CA 0.824 59.066 58.200 0.069 0.000 0.983 468 S CB -0.147 63.082 63.200 0.048 0.000 0.803 468 S HN 0.527 nan 8.310 nan 0.000 0.480 472 G N 3.485 112.161 108.800 -0.205 0.000 2.319 472 G HA2 0.644 4.604 3.960 -0.000 0.000 0.308 472 G HA3 0.644 4.604 3.960 -0.000 0.000 0.308 472 G C -1.163 173.825 174.900 0.147 0.000 1.117 472 G CA -0.423 44.688 45.100 0.018 0.000 0.903 472 G HN 0.658 nan 8.290 nan 0.000 0.436 473 L N 2.389 123.654 121.223 0.070 0.000 2.329 473 L HA 0.741 5.081 4.340 -0.000 0.000 0.279 473 L C -0.832 176.079 176.870 0.069 0.000 1.014 473 L CA -0.662 54.220 54.840 0.070 0.000 0.814 473 L CB 2.071 44.135 42.059 0.009 0.000 1.257 473 L HN 0.472 nan 8.230 nan 0.000 0.424 474 D N 3.130 123.577 120.400 0.079 0.000 2.661 474 D HA 0.188 4.828 4.640 -0.000 0.000 0.228 474 D C 0.388 176.722 176.300 0.058 0.000 1.210 474 D CA -0.428 53.605 54.000 0.055 0.000 0.826 474 D CB 2.361 43.182 40.800 0.036 0.000 1.542 474 D HN 0.683 nan 8.370 nan 0.000 0.447 475 I N 0.683 121.287 120.570 0.056 0.000 2.761 475 I HA -0.077 4.093 4.170 -0.000 0.000 0.261 475 I C 0.172 176.320 176.117 0.050 0.000 1.198 475 I CA 0.719 62.060 61.300 0.069 0.000 1.482 475 I CB 0.347 38.414 38.000 0.113 0.000 1.100 475 I HN 0.211 nan 8.210 nan 0.000 0.445 476 D N -0.199 120.217 120.400 0.025 0.000 2.373 476 D HA 0.076 4.716 4.640 -0.000 0.000 0.227 476 D C 1.160 177.464 176.300 0.007 0.000 1.091 476 D CA 0.015 54.019 54.000 0.006 0.000 0.840 476 D CB 1.532 42.318 40.800 -0.024 0.000 1.060 476 D HN 0.182 nan 8.370 nan 0.000 0.502 477 S N 4.006 119.714 115.700 0.013 0.000 2.447 477 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 477 S C 1.682 176.294 174.600 0.019 0.000 1.006 477 S CA 0.452 58.666 58.200 0.022 0.000 0.957 477 S CB 0.005 63.218 63.200 0.022 0.000 0.773 477 S HN 0.483 nan 8.310 nan 0.000 0.507 478 R N 0.991 121.488 120.500 -0.004 0.000 2.073 478 R HA 0.100 4.440 4.340 -0.000 0.000 0.234 478 R C 2.345 178.648 176.300 0.005 0.000 1.134 478 R CA 1.693 57.789 56.100 -0.007 0.000 0.952 478 R CB -0.711 29.570 30.300 -0.031 0.000 0.850 478 R HN 0.413 nan 8.270 nan 0.000 0.433 479 L N 0.432 121.639 121.223 -0.027 0.000 2.017 479 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 479 L C 2.398 179.209 176.870 -0.100 0.000 1.073 479 L CA 0.931 55.735 54.840 -0.060 0.000 0.745 479 L CB -0.564 41.455 42.059 -0.066 0.000 0.894 479 L HN 0.177 nan 8.230 nan 0.000 0.432 480 I N -0.128 120.400 120.570 -0.070 0.000 2.208 480 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 480 I C 2.550 178.590 176.117 -0.127 0.000 1.097 480 I CA 1.810 63.041 61.300 -0.114 0.000 1.363 480 I CB -1.222 36.783 38.000 0.008 0.000 1.051 480 I HN 0.383 nan 8.210 nan 0.000 0.413 481 H N 0.709 119.713 119.070 -0.109 0.000 2.319 481 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 481 H C 2.571 177.825 175.328 -0.123 0.000 1.092 481 H CA 2.329 58.323 56.048 -0.089 0.000 1.302 481 H CB 0.028 29.757 29.762 -0.056 0.000 1.373 481 H HN 0.232 nan 8.280 nan 0.000 0.497 482 S N -0.415 115.244 115.700 -0.068 0.000 2.382 482 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 482 S C 2.371 176.821 174.600 -0.250 0.000 1.027 482 S CA 1.160 59.281 58.200 -0.132 0.000 0.991 482 S CB -0.718 62.441 63.200 -0.067 0.000 0.823 482 S HN 0.614 nan 8.310 nan 0.000 0.469 483 A N 1.815 124.405 122.820 -0.383 0.000 1.902 483 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 483 A C 2.321 179.551 177.584 -0.590 0.000 1.181 483 A CA 1.266 52.908 52.037 -0.659 0.000 0.623 483 A CB -0.591 17.637 19.000 -1.286 0.000 0.818 483 A HN 0.649 nan 8.150 nan 0.000 0.443 484 R N -0.775 119.457 120.500 -0.447 0.000 2.115 484 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 484 R C 2.066 178.273 176.300 -0.154 0.000 1.111 484 R CA 1.210 57.208 56.100 -0.171 0.000 0.976 484 R CB -0.198 30.028 30.300 -0.123 0.000 0.870 484 R HN 0.503 nan 8.270 nan 0.000 0.445 485 Q N 0.317 119.971 119.800 -0.243 0.000 2.297 485 Q HA -0.022 4.317 4.340 -0.000 0.000 0.204 485 Q C 0.693 176.635 176.000 -0.098 0.000 0.962 485 Q CA 0.808 56.502 55.803 -0.182 0.000 0.879 485 Q CB -0.137 28.471 28.738 -0.217 0.000 0.947 485 Q HN 0.236 nan 8.270 nan 0.000 0.462 486 N N 0.628 119.271 118.700 -0.096 0.000 2.416 486 N HA 0.131 4.870 4.740 -0.000 0.000 0.215 486 N C 0.127 175.656 175.510 0.033 0.000 1.208 486 N CA 0.253 53.280 53.050 -0.039 0.000 0.834 486 N CB 0.106 38.559 38.487 -0.057 0.000 1.072 486 N HN 0.303 nan 8.380 nan 0.000 0.472 540 P HA 0.462 nan 4.420 nan 0.000 0.269 540 P C 0.997 178.298 177.300 0.002 0.000 1.209 540 P CA -0.167 62.935 63.100 0.004 0.000 0.776 540 P CB 0.711 32.400 31.700 -0.018 0.000 0.876 541 L N 0.610 121.835 121.223 0.003 0.000 2.093 541 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 541 L C 0.766 177.634 176.870 -0.003 0.000 1.085 541 L CA 1.501 56.342 54.840 0.002 0.000 0.755 541 L CB -0.603 41.458 42.059 0.003 0.000 0.904 541 L HN 0.610 nan 8.230 nan 0.000 0.435 542 D N -4.401 115.994 120.400 -0.008 0.000 2.893 542 D HA 0.043 4.682 4.640 -0.000 0.000 0.346 542 D C 0.630 176.920 176.300 -0.017 0.000 1.402 542 D CA 0.023 54.016 54.000 -0.012 0.000 0.815 542 D CB 0.072 40.867 40.800 -0.008 0.000 1.403 542 D HN -0.169 nan 8.370 nan 0.000 0.484 543 G N -0.677 108.112 108.800 -0.018 0.000 2.498 543 G HA2 0.139 4.099 3.960 -0.000 0.000 0.219 543 G HA3 0.139 4.099 3.960 -0.000 0.000 0.219 543 G C 1.170 176.060 174.900 -0.017 0.000 1.119 543 G CA 1.006 46.094 45.100 -0.021 0.000 0.766 543 G HN 0.786 nan 8.290 nan 0.000 0.552 544 A N -0.233 122.579 122.820 -0.012 0.000 2.208 544 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 544 A C 0.865 178.445 177.584 -0.008 0.000 1.161 544 A CA 0.537 52.568 52.037 -0.009 0.000 0.782 544 A CB 0.118 19.114 19.000 -0.006 0.000 0.816 544 A HN 0.232 nan 8.150 nan 0.000 0.477 545 D N 0.530 120.924 120.400 -0.009 0.000 2.485 545 D HA 0.257 4.896 4.640 -0.000 0.000 0.229 545 D C 0.678 176.973 176.300 -0.009 0.000 1.101 545 D CA 0.313 54.310 54.000 -0.005 0.000 0.906 545 D CB 0.601 41.400 40.800 -0.001 0.000 1.019 545 D HN 0.127 nan 8.370 nan 0.000 0.516 546 T N -0.750 113.800 114.554 -0.007 0.000 3.223 546 T HA 0.063 4.413 4.350 -0.000 0.000 0.259 546 T C 1.367 176.070 174.700 0.005 0.000 1.015 546 T CA -0.005 62.088 62.100 -0.011 0.000 0.908 546 T CB -0.107 68.753 68.868 -0.015 0.000 1.054 546 T HN 0.188 nan 8.240 nan 0.000 0.567 547 S N 0.074 115.783 115.700 0.016 0.000 2.524 547 S HA 0.303 4.773 4.470 -0.000 0.000 0.216 547 S C 0.416 175.048 174.600 0.053 0.000 0.987 547 S CA -0.379 57.840 58.200 0.033 0.000 0.909 547 S CB -0.057 63.160 63.200 0.029 0.000 0.781 547 S HN 0.316 nan 8.310 nan 0.000 0.521 548 V N 1.986 121.930 119.914 0.050 0.000 2.680 548 V HA 0.492 4.611 4.120 -0.000 0.000 0.309 548 V C -0.441 175.712 176.094 0.098 0.000 1.052 548 V CA -1.272 61.079 62.300 0.085 0.000 0.908 548 V CB 1.424 33.289 31.823 0.070 0.000 1.001 548 V HN 0.457 nan 8.190 nan 0.000 0.431 549 F N 6.738 126.689 119.950 0.002 0.000 2.607 549 F HA 0.254 4.781 4.527 -0.000 0.000 0.374 549 F C -1.447 174.350 175.800 -0.005 0.000 1.104 549 F CA -1.011 56.985 58.000 -0.007 0.000 1.296 549 F CB 1.164 40.155 39.000 -0.014 0.000 1.085 549 F HN 0.372 nan 8.300 nan 0.000 0.584 550 P HA 0.091 nan 4.420 nan 0.000 0.262 550 P C -0.029 176.984 177.300 -0.479 0.000 1.304 550 P CA 0.449 62.826 63.100 -1.205 0.000 0.859 550 P CB 0.170 31.246 31.700 -1.039 0.000 1.310 551 N N 0.920 119.477 118.700 -0.237 0.000 2.461 551 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 551 N C 0.939 176.402 175.510 -0.078 0.000 1.134 551 N CA 0.434 53.407 53.050 -0.130 0.000 0.878 551 N CB -0.556 37.885 38.487 -0.077 0.000 0.972 551 N HN 0.285 nan 8.380 nan 0.000 0.456 552 N N -0.397 118.270 118.700 -0.055 0.000 2.230 552 N HA 0.028 4.768 4.740 -0.000 0.000 0.202 552 N C -0.299 175.202 175.510 -0.016 0.000 1.119 552 N CA -0.133 52.916 53.050 -0.001 0.000 0.851 552 N CB 0.362 38.886 38.487 0.061 0.000 0.990 552 N HN -0.058 nan 8.380 nan 0.000 0.497 553 V N 0.540 120.406 119.914 -0.079 0.000 2.709 553 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 553 V C -0.889 175.063 176.094 -0.238 0.000 1.062 553 V CA -0.763 61.444 62.300 -0.155 0.000 0.901 553 V CB 1.858 33.606 31.823 -0.126 0.000 1.003 553 V HN 0.135 nan 8.190 nan 0.000 0.425 554 V N 3.866 123.582 119.914 -0.329 0.000 3.130 554 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 554 V C -1.511 174.280 176.094 -0.503 0.000 1.158 554 V CA -0.875 61.251 62.300 -0.291 0.000 1.029 554 V CB 2.183 33.952 31.823 -0.090 0.000 1.057 554 V HN 0.724 nan 8.190 nan 0.000 0.436 555 F N 1.046 121.008 119.950 0.021 0.000 2.532 555 F HA 0.877 5.404 4.527 -0.000 0.000 0.321 555 F C -0.103 175.715 175.800 0.029 0.000 1.089 555 F CA -0.833 57.180 58.000 0.021 0.000 0.926 555 F CB 2.423 41.430 39.000 0.011 0.000 1.168 555 F HN 0.477 nan 8.300 nan 0.000 0.459 556 V N 0.940 120.984 119.914 0.217 0.000 2.789 556 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 556 V C -0.509 175.664 176.094 0.131 0.000 1.073 556 V CA -0.905 61.482 62.300 0.144 0.000 0.921 556 V CB 2.145 34.037 31.823 0.115 0.000 1.009 556 V HN 0.762 nan 8.190 nan 0.000 0.426 557 T N 2.767 117.383 114.554 0.103 0.000 2.767 557 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 557 T C 0.256 175.003 174.700 0.078 0.000 0.963 557 T CA -0.058 62.091 62.100 0.082 0.000 1.019 557 T CB 1.247 70.156 68.868 0.067 0.000 0.923 557 T HN 1.306 nan 8.240 nan 0.000 0.468 558 G N 2.173 111.019 108.800 0.077 0.000 2.442 558 G HA2 0.360 4.319 3.960 -0.000 0.000 0.296 558 G HA3 0.360 4.319 3.960 -0.000 0.000 0.296 558 G C -1.595 173.345 174.900 0.068 0.000 1.564 558 G CA -0.978 44.165 45.100 0.073 0.000 0.828 558 G HN 0.551 nan 8.290 nan 0.000 0.571 559 N N 0.174 118.894 118.700 0.034 0.000 2.420 559 N HA 0.186 4.926 4.740 -0.000 0.000 0.249 559 N C 0.497 175.980 175.510 -0.045 0.000 1.033 559 N CA -0.780 52.253 53.050 -0.028 0.000 0.944 559 N CB 0.839 39.279 38.487 -0.078 0.000 1.113 559 N HN 0.498 nan 8.380 nan 0.000 0.502 560 Y N 3.524 123.729 120.300 -0.158 0.000 2.497 560 Y HA 0.080 4.630 4.550 -0.000 0.000 0.292 560 Y C 0.231 176.009 175.900 -0.204 0.000 1.137 560 Y CA 0.594 58.616 58.100 -0.129 0.000 1.285 560 Y CB 0.377 38.788 38.460 -0.082 0.000 0.991 560 Y HN 0.295 nan 8.280 nan 0.000 0.556 561 V N 3.419 123.117 119.914 -0.361 0.000 2.405 561 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 561 V C 0.156 176.013 176.094 -0.395 0.000 1.048 561 V CA -0.589 61.419 62.300 -0.487 0.000 0.966 561 V CB 0.334 31.640 31.823 -0.862 0.000 1.015 561 V HN 0.068 nan 8.190 nan 0.000 0.477 562 L N 3.846 124.880 121.223 -0.315 0.000 2.395 562 L HA 0.355 4.695 4.340 -0.000 0.000 0.269 562 L C 1.191 177.968 176.870 -0.156 0.000 1.133 562 L CA -0.516 54.195 54.840 -0.216 0.000 0.812 562 L CB 0.693 42.632 42.059 -0.200 0.000 1.125 562 L HN 0.525 nan 8.230 nan 0.000 0.452 563 D N 1.098 121.438 120.400 -0.099 0.000 2.178 563 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 563 D C 0.466 176.747 176.300 -0.031 0.000 0.974 563 D CA 1.364 55.336 54.000 -0.047 0.000 0.841 563 D CB 0.242 41.032 40.800 -0.016 0.000 0.953 563 D HN 0.445 nan 8.370 nan 0.000 0.478 564 R N -0.244 120.231 120.500 -0.043 0.000 2.837 564 R HA 0.268 4.608 4.340 -0.000 0.000 0.271 564 R C 0.170 176.449 176.300 -0.036 0.000 0.993 564 R CA -0.690 55.394 56.100 -0.027 0.000 0.931 564 R CB 1.277 31.567 30.300 -0.018 0.000 1.206 564 R HN -0.285 nan 8.270 nan 0.000 0.474 565 D N 1.025 121.413 120.400 -0.020 0.000 2.178 565 D HA -0.161 4.478 4.640 -0.000 0.000 0.202 565 D C 1.170 177.456 176.300 -0.023 0.000 0.974 565 D CA 1.534 55.523 54.000 -0.018 0.000 0.841 565 D CB 0.008 40.807 40.800 -0.001 0.000 0.953 565 D HN 0.625 nan 8.370 nan 0.000 0.478 566 D N 0.676 121.063 120.400 -0.021 0.000 2.224 566 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 566 D C 2.257 178.537 176.300 -0.035 0.000 0.965 566 D CA 0.360 54.347 54.000 -0.022 0.000 0.852 566 D CB -0.745 40.046 40.800 -0.016 0.000 0.947 566 D HN 0.244 nan 8.370 nan 0.000 0.494 567 L N 0.366 121.562 121.223 -0.045 0.000 2.005 567 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 567 L C 2.789 179.609 176.870 -0.084 0.000 1.072 567 L CA 0.821 55.623 54.840 -0.064 0.000 0.744 567 L CB -0.482 41.532 42.059 -0.073 0.000 0.895 567 L HN -0.048 nan 8.230 nan 0.000 0.433 568 V N -0.182 119.679 119.914 -0.088 0.000 2.370 568 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 568 V C 2.310 178.363 176.094 -0.069 0.000 1.068 568 V CA 1.929 64.171 62.300 -0.098 0.000 1.061 568 V CB -0.503 31.277 31.823 -0.071 0.000 0.656 568 V HN 0.395 nan 8.190 nan 0.000 0.455 569 E N -0.384 119.789 120.200 -0.044 0.000 2.482 569 E HA 0.070 4.419 4.350 -0.000 0.000 0.196 569 E C 1.903 178.483 176.600 -0.033 0.000 1.047 569 E CA 0.754 57.139 56.400 -0.026 0.000 0.869 569 E CB -0.179 29.512 29.700 -0.016 0.000 0.836 569 E HN 0.590 nan 8.360 nan 0.000 0.520 570 A N -0.179 122.610 122.820 -0.050 0.000 2.178 570 A HA 0.050 4.370 4.320 -0.000 0.000 0.211 570 A C 1.168 178.711 177.584 -0.068 0.000 1.157 570 A CA -0.074 51.932 52.037 -0.051 0.000 0.780 570 A CB -0.104 18.865 19.000 -0.051 0.000 0.828 570 A HN 0.149 nan 8.150 nan 0.000 0.476 571 Q N 1.808 121.550 119.800 -0.097 0.000 2.289 571 Q HA 0.318 4.658 4.340 -0.000 0.000 0.273 571 Q C 0.159 176.106 176.000 -0.088 0.000 1.029 571 Q CA 0.689 56.405 55.803 -0.144 0.000 0.896 571 Q CB 0.309 28.905 28.738 -0.236 0.000 1.182 571 Q HN 0.479 nan 8.270 nan 0.000 0.385 572 T N 2.329 116.841 114.554 -0.069 0.000 2.952 572 T HA 0.734 5.084 4.350 -0.000 0.000 0.286 572 T C -2.469 172.261 174.700 0.049 0.000 1.024 572 T CA -2.349 59.742 62.100 -0.016 0.000 1.029 572 T CB 1.327 70.188 68.868 -0.011 0.000 1.094 572 T HN 0.433 nan 8.240 nan 0.000 0.515 573 P HA 0.353 nan 4.420 nan 0.000 0.275 573 P C -0.058 177.297 177.300 0.090 0.000 1.227 573 P CA -0.209 62.952 63.100 0.101 0.000 0.781 573 P CB 0.661 32.364 31.700 0.005 0.000 0.906 574 E N 0.377 120.632 120.200 0.091 0.000 2.633 574 E HA 0.095 4.445 4.350 -0.000 0.000 0.214 574 E C -0.427 175.859 176.600 -0.524 0.000 0.898 574 E CA 0.111 56.373 56.400 -0.230 0.000 1.422 574 E CB 0.330 29.841 29.700 -0.315 0.000 1.398 574 E HN 0.438 nan 8.360 nan 0.000 0.752 575 Y N 0.175 120.431 120.300 -0.073 0.000 2.562 575 Y HA 0.277 4.826 4.550 -0.000 0.000 0.343 575 Y C 0.818 176.689 175.900 -0.048 0.000 1.025 575 Y CA -0.873 57.175 58.100 -0.086 0.000 1.082 575 Y CB 1.362 39.726 38.460 -0.160 0.000 1.264 575 Y HN -0.191 nan 8.280 nan 0.000 0.478 576 D N 0.180 120.662 120.400 0.136 0.000 2.388 576 D HA 0.152 4.792 4.640 -0.000 0.000 0.208 576 D C -0.611 175.717 176.300 0.048 0.000 1.035 576 D CA 0.913 54.950 54.000 0.062 0.000 0.875 576 D CB 1.093 41.913 40.800 0.032 0.000 0.984 576 D HN 0.119 nan 8.370 nan 0.000 0.508 577 V N 1.308 121.260 119.914 0.064 0.000 2.733 577 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 577 V C -0.474 175.621 176.094 0.002 0.000 1.084 577 V CA -0.857 61.442 62.300 -0.002 0.000 0.905 577 V CB 2.953 34.715 31.823 -0.101 0.000 1.010 577 V HN -0.281 nan 8.190 nan 0.000 0.424 578 V N 5.439 125.352 119.914 -0.002 0.000 2.487 578 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 578 V C -0.302 175.793 176.094 0.002 0.000 1.028 578 V CA -0.558 61.710 62.300 -0.054 0.000 0.860 578 V CB 1.936 33.738 31.823 -0.034 0.000 0.991 578 V HN 0.653 nan 8.190 nan 0.000 0.427 579 L N 4.333 125.555 121.223 -0.001 0.000 2.264 579 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 579 L C -0.171 176.711 176.870 0.020 0.000 1.044 579 L CA -0.135 54.742 54.840 0.060 0.000 0.807 579 L CB 1.249 43.371 42.059 0.105 0.000 1.192 579 L HN 0.747 nan 8.230 nan 0.000 0.425 580 C N 6.311 125.649 119.300 0.063 0.000 2.816 580 C HA 0.509 4.969 4.460 -0.000 0.000 0.255 580 C C -0.585 174.477 174.990 0.121 0.000 1.141 580 C CA -0.489 58.571 59.018 0.071 0.000 1.554 580 C CB -0.525 27.264 27.740 0.083 0.000 1.778 580 C HN 0.553 nan 8.230 nan 0.000 0.429 581 L N 4.069 125.362 121.223 0.116 0.000 2.287 581 L HA 0.494 4.834 4.340 -0.000 0.000 0.287 581 L C 1.145 178.105 176.870 0.150 0.000 1.022 581 L CA 0.664 55.586 54.840 0.137 0.000 0.814 581 L CB 1.317 43.447 42.059 0.119 0.000 1.217 581 L HN 0.741 nan 8.230 nan 0.000 0.420 582 S N 2.182 117.986 115.700 0.173 0.000 3.641 582 S HA -0.202 4.268 4.470 -0.000 0.000 0.346 582 S C 0.837 175.591 174.600 0.256 0.000 1.074 582 S CA 1.137 59.453 58.200 0.195 0.000 1.026 582 S CB -1.038 62.275 63.200 0.189 0.000 0.908 582 S HN 0.650 nan 8.310 nan 0.000 0.479 583 L N 0.496 121.852 121.223 0.222 0.000 2.653 583 L HA 0.175 4.514 4.340 -0.000 0.000 0.230 583 L C 2.250 179.243 176.870 0.205 0.000 1.055 583 L CA 1.664 56.657 54.840 0.256 0.000 0.880 583 L CB -0.598 41.561 42.059 0.168 0.000 1.195 583 L HN 0.475 nan 8.230 nan 0.000 0.492 584 T N -2.166 112.475 114.554 0.145 0.000 2.699 584 T HA -0.309 4.041 4.350 -0.000 0.000 0.268 584 T C 1.911 176.669 174.700 0.096 0.000 1.036 584 T CA 1.994 64.146 62.100 0.087 0.000 1.147 584 T CB -0.479 68.491 68.868 0.170 0.000 0.862 584 T HN 0.342 nan 8.240 nan 0.000 0.446 585 K N 0.065 120.432 120.400 -0.054 0.000 2.002 585 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 585 K C 2.136 178.500 176.600 -0.393 0.000 1.048 585 K CA 1.532 57.523 56.287 -0.494 0.000 0.930 585 K CB -0.367 31.544 32.500 -0.981 0.000 0.714 585 K HN 0.583 nan 8.250 nan 0.000 0.438 586 W N 0.435 121.701 121.300 -0.056 0.000 2.374 586 W HA -0.149 4.510 4.660 -0.000 0.000 0.288 586 W C 1.967 178.568 176.519 0.137 0.000 1.218 586 W CA 0.197 57.540 57.345 -0.003 0.000 1.245 586 W CB -0.284 29.195 29.460 0.032 0.000 1.126 586 W HN -0.086 nan 8.180 nan 0.000 0.545 587 V N -0.746 119.420 119.914 0.421 0.000 2.407 587 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 587 V C 2.020 178.382 176.094 0.447 0.000 1.041 587 V CA 2.119 64.751 62.300 0.554 0.000 1.040 587 V CB -1.059 30.914 31.823 0.250 0.000 0.671 587 V HN 0.279 nan 8.190 nan 0.000 0.455 588 H N -0.392 118.773 119.070 0.157 0.000 2.319 588 H HA -0.144 4.411 4.556 -0.000 0.000 0.299 588 H C 2.312 177.717 175.328 0.129 0.000 1.092 588 H CA 1.739 57.881 56.048 0.157 0.000 1.302 588 H CB 0.110 30.043 29.762 0.285 0.000 1.373 588 H HN 0.264 nan 8.280 nan 0.000 0.497 589 L N 0.161 121.477 121.223 0.156 0.000 2.056 589 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 589 L C 2.067 178.904 176.870 -0.055 0.000 1.078 589 L CA 0.856 55.701 54.840 0.009 0.000 0.749 589 L CB -0.308 41.686 42.059 -0.109 0.000 0.901 589 L HN 0.419 nan 8.230 nan 0.000 0.433 590 N N -1.326 117.285 118.700 -0.149 0.000 2.416 590 N HA -0.105 4.635 4.740 -0.000 0.000 0.177 590 N C 0.957 176.002 175.510 -0.775 0.000 1.036 590 N CA 0.955 53.627 53.050 -0.631 0.000 0.901 590 N CB 0.347 38.104 38.487 -1.217 0.000 0.976 590 N HN 0.454 nan 8.380 nan 0.000 0.444 591 W N 0.529 121.875 121.300 0.077 0.000 2.079 591 W HA 0.279 4.939 4.660 -0.000 0.000 0.285 591 W C 0.743 177.303 176.519 0.069 0.000 0.891 591 W CA -0.126 57.253 57.345 0.056 0.000 1.308 591 W CB 0.076 29.553 29.460 0.028 0.000 1.047 591 W HN -0.135 nan 8.180 nan 0.000 0.522 592 G N 2.108 111.073 108.800 0.274 0.000 2.804 592 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.230 592 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.230 592 G C 0.518 175.600 174.900 0.302 0.000 1.386 592 G CA 0.182 45.444 45.100 0.271 0.000 0.875 592 G HN 0.044 nan 8.290 nan 0.000 0.557 593 D N 0.424 120.991 120.400 0.280 0.000 2.149 593 D HA -0.031 4.609 4.640 -0.000 0.000 0.194 593 D C 2.688 179.000 176.300 0.021 0.000 1.001 593 D CA 3.039 57.124 54.000 0.143 0.000 0.849 593 D CB -0.582 40.293 40.800 0.125 0.000 0.939 593 D HN 0.979 nan 8.370 nan 0.000 0.449 594 E N 0.603 120.841 120.200 0.064 0.000 2.031 594 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 594 E C 2.361 178.971 176.600 0.015 0.000 0.994 594 E CA 1.633 58.058 56.400 0.042 0.000 0.800 594 E CB -1.473 28.267 29.700 0.066 0.000 0.752 594 E HN 0.377 nan 8.360 nan 0.000 0.447 595 G N 0.032 108.870 108.800 0.063 0.000 2.422 595 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.218 595 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.218 595 G C 1.777 176.603 174.900 -0.124 0.000 1.146 595 G CA 1.165 46.274 45.100 0.016 0.000 0.769 595 G HN 0.451 nan 8.290 nan 0.000 0.547 596 L N 0.381 121.493 121.223 -0.184 0.000 2.072 596 L HA 0.163 4.502 4.340 -0.000 0.000 0.205 596 L C 2.712 179.238 176.870 -0.574 0.000 1.079 596 L CA 1.786 56.319 54.840 -0.512 0.000 0.752 596 L CB -0.357 41.269 42.059 -0.722 0.000 0.906 596 L HN 0.099 nan 8.230 nan 0.000 0.436 597 K N -0.680 119.567 120.400 -0.255 0.000 2.147 597 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 597 K C 1.010 177.643 176.600 0.055 0.000 1.049 597 K CA 0.726 57.030 56.287 0.028 0.000 0.936 597 K CB -0.100 32.444 32.500 0.073 0.000 0.722 597 K HN 0.325 nan 8.250 nan 0.000 0.446 601 R N 2.017 122.691 120.500 0.291 0.000 2.081 601 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 601 R C 1.920 178.328 176.300 0.179 0.000 1.131 601 R CA 2.107 58.318 56.100 0.183 0.000 0.960 601 R CB -0.535 29.825 30.300 0.099 0.000 0.856 601 R HN 0.281 nan 8.270 nan 0.000 0.436 602 R N 0.040 120.610 120.500 0.116 0.000 2.073 602 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 602 R C 2.217 178.663 176.300 0.243 0.000 1.134 602 R CA 1.934 58.066 56.100 0.052 0.000 0.952 602 R CB -0.402 29.777 30.300 -0.202 0.000 0.850 602 R HN 0.311 nan 8.270 nan 0.000 0.433 603 I N 0.108 120.921 120.570 0.405 0.000 2.151 603 I HA -0.352 3.817 4.170 -0.000 0.000 0.243 603 I C 2.260 178.586 176.117 0.349 0.000 1.080 603 I CA 1.657 63.232 61.300 0.458 0.000 1.339 603 I CB -0.510 37.755 38.000 0.443 0.000 1.039 603 I HN 0.295 nan 8.210 nan 0.000 0.409 604 Y N 1.859 122.262 120.300 0.172 0.000 2.128 604 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 604 Y C 2.703 178.570 175.900 -0.055 0.000 1.154 604 Y CA 1.698 59.723 58.100 -0.125 0.000 1.149 604 Y CB -0.239 38.032 38.460 -0.315 0.000 0.976 604 Y HN -0.019 nan 8.280 nan 0.000 0.505 605 R N -1.437 119.109 120.500 0.077 0.000 2.189 605 R HA -0.141 4.199 4.340 -0.000 0.000 0.223 605 R C 1.990 178.310 176.300 0.034 0.000 1.092 605 R CA 1.343 57.447 56.100 0.006 0.000 0.989 605 R CB -0.475 29.858 30.300 0.055 0.000 0.876 605 R HN 0.571 nan 8.270 nan 0.000 0.457 606 H N -0.314 118.782 119.070 0.042 0.000 2.502 606 H HA 0.139 4.695 4.556 -0.000 0.000 0.283 606 H C 0.274 175.659 175.328 0.095 0.000 1.015 606 H CA -0.103 56.020 56.048 0.124 0.000 1.298 606 H CB 0.359 30.281 29.762 0.266 0.000 1.411 606 H HN -0.035 nan 8.280 nan 0.000 0.556 607 L N 1.900 123.188 121.223 0.109 0.000 2.395 607 L HA 0.222 4.562 4.340 -0.000 0.000 0.269 607 L C 0.279 177.100 176.870 -0.081 0.000 1.133 607 L CA -0.193 54.656 54.840 0.015 0.000 0.812 607 L CB 1.296 43.341 42.059 -0.024 0.000 1.125 607 L HN 0.207 nan 8.230 nan 0.000 0.452 608 R N 2.555 123.032 120.500 -0.038 0.000 2.500 608 R HA 0.310 4.649 4.340 -0.000 0.000 0.275 608 R C -2.312 173.944 176.300 -0.073 0.000 1.051 608 R CA -1.830 54.236 56.100 -0.057 0.000 1.088 608 R CB 0.157 30.439 30.300 -0.029 0.000 1.063 608 R HN 0.310 nan 8.270 nan 0.000 0.511 609 P HA -0.094 nan 4.420 nan 0.000 0.261 609 P C 0.524 177.819 177.300 -0.009 0.000 1.173 609 P CA 1.208 64.281 63.100 -0.045 0.000 0.760 609 P CB 0.401 32.084 31.700 -0.028 0.000 0.783 610 G N 1.836 110.649 108.800 0.021 0.000 2.175 610 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 610 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 610 G C 0.630 175.573 174.900 0.072 0.000 0.982 610 G CA -0.190 44.940 45.100 0.050 0.000 0.641 610 G HN 0.889 nan 8.290 nan 0.000 0.527 611 G N 0.009 108.841 108.800 0.054 0.000 2.606 611 G HA2 0.660 4.620 3.960 -0.000 0.000 0.252 611 G HA3 0.660 4.620 3.960 -0.000 0.000 0.252 611 G C 0.200 175.184 174.900 0.139 0.000 1.206 611 G CA 0.088 45.230 45.100 0.069 0.000 0.861 611 G HN 1.567 nan 8.290 nan 0.000 0.561 612 I N -1.472 119.160 120.570 0.103 0.000 2.828 612 I HA 0.776 4.946 4.170 -0.000 0.000 0.302 612 I C -1.303 174.869 176.117 0.092 0.000 1.101 612 I CA -1.431 59.913 61.300 0.073 0.000 1.031 612 I CB 2.407 40.368 38.000 -0.064 0.000 1.231 612 I HN 0.442 nan 8.210 nan 0.000 0.427 613 L N 6.184 127.452 121.223 0.075 0.000 2.333 613 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 613 L C -1.188 175.711 176.870 0.047 0.000 1.004 613 L CA -0.419 54.451 54.840 0.050 0.000 0.820 613 L CB 1.790 43.823 42.059 -0.044 0.000 1.247 613 L HN 0.523 nan 8.230 nan 0.000 0.416 614 V N 5.919 125.874 119.914 0.068 0.000 2.364 614 V HA 0.698 4.817 4.120 -0.000 0.000 0.272 614 V C 0.445 176.634 176.094 0.158 0.000 1.036 614 V CA 0.010 62.379 62.300 0.116 0.000 0.880 614 V CB 0.862 32.761 31.823 0.127 0.000 0.991 614 V HN 0.854 nan 8.190 nan 0.000 0.460 615 L N 4.053 125.422 121.223 0.244 0.000 2.333 615 L HA 0.852 5.192 4.340 -0.000 0.000 0.280 615 L C 0.043 177.120 176.870 0.345 0.000 1.004 615 L CA -0.529 54.474 54.840 0.272 0.000 0.820 615 L CB 1.444 43.658 42.059 0.258 0.000 1.247 615 L HN 0.850 nan 8.230 nan 0.000 0.416 616 E N 4.549 124.915 120.200 0.277 0.000 2.795 616 E HA 0.468 4.818 4.350 -0.000 0.000 0.226 616 E C -2.780 173.990 176.600 0.283 0.000 1.088 616 E CA -1.600 54.961 56.400 0.268 0.000 0.812 616 E CB 1.761 31.570 29.700 0.183 0.000 1.328 616 E HN 0.639 nan 8.360 nan 0.000 0.410 617 P HA 0.157 nan 4.420 nan 0.000 0.278 617 P C -0.863 176.621 177.300 0.307 0.000 1.238 617 P CA -0.406 62.927 63.100 0.389 0.000 0.794 617 P CB 0.821 32.841 31.700 0.534 0.000 0.955 618 Q N 2.733 122.692 119.800 0.265 0.000 2.327 618 Q HA 0.337 4.677 4.340 -0.000 0.000 0.254 618 Q C -2.027 174.131 176.000 0.264 0.000 0.952 618 Q CA -1.252 54.661 55.803 0.183 0.000 0.884 618 Q CB -0.501 28.242 28.738 0.007 0.000 1.224 618 Q HN 0.363 nan 8.270 nan 0.000 0.422 619 P HA -0.083 nan 4.420 nan 0.000 0.274 619 P C -0.119 177.358 177.300 0.295 0.000 1.231 619 P CA -0.426 62.803 63.100 0.215 0.000 0.790 619 P CB 0.473 32.269 31.700 0.160 0.000 0.951 620 W N 2.476 123.798 121.300 0.038 0.000 2.321 620 W HA -0.243 4.417 4.660 -0.001 0.000 0.306 620 W C 1.363 177.944 176.519 0.104 0.000 1.217 620 W CA 2.523 59.824 57.345 -0.073 0.000 1.257 620 W CB -1.129 28.180 29.460 -0.251 0.000 1.145 620 W HN 0.323 nan 8.180 nan 0.000 0.509 621 S N 1.069 116.954 115.700 0.309 0.000 2.399 621 S HA -0.344 4.126 4.470 -0.000 0.000 0.235 621 S C 2.280 176.941 174.600 0.102 0.000 1.063 621 S CA 2.668 60.991 58.200 0.205 0.000 1.070 621 S CB -1.360 61.930 63.200 0.150 0.000 0.904 621 S HN 0.478 nan 8.310 nan 0.000 0.456 622 S N 0.549 116.301 115.700 0.087 0.000 2.382 622 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 622 S C 1.723 176.246 174.600 -0.127 0.000 1.027 622 S CA 1.382 59.568 58.200 -0.024 0.000 0.991 622 S CB -0.753 62.410 63.200 -0.061 0.000 0.823 622 S HN 0.465 nan 8.310 nan 0.000 0.469 623 Y N 1.924 122.027 120.300 -0.329 0.000 2.081 623 Y HA -0.081 4.468 4.550 -0.000 0.000 0.280 623 Y C 2.865 178.571 175.900 -0.322 0.000 1.163 623 Y CA 0.814 58.669 58.100 -0.409 0.000 1.135 623 Y CB -1.037 36.995 38.460 -0.713 0.000 0.970 623 Y HN 0.300 nan 8.280 nan 0.000 0.498 624 G N -0.000 108.777 108.800 -0.037 0.000 2.529 624 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 624 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 624 G C 1.082 175.808 174.900 -0.290 0.000 1.177 624 G CA 1.197 46.173 45.100 -0.208 0.000 0.773 624 G HN 0.522 nan 8.290 nan 0.000 0.573 625 K N 0.127 120.432 120.400 -0.158 0.000 2.504 625 K HA 0.492 4.812 4.320 -0.000 0.000 0.278 625 K C 1.120 177.620 176.600 -0.168 0.000 1.025 625 K CA 1.376 57.585 56.287 -0.129 0.000 1.093 625 K CB -1.330 31.122 32.500 -0.080 0.000 0.873 625 K HN 1.940 nan 8.250 nan 0.000 0.483 626 R N 0.114 120.531 120.500 -0.139 0.000 3.188 626 R HA -0.097 4.243 4.340 -0.000 0.000 0.247 626 R C 1.199 177.391 176.300 -0.181 0.000 0.918 626 R CA 2.647 58.675 56.100 -0.120 0.000 0.629 626 R CB -2.936 27.333 30.300 -0.052 0.000 1.087 626 R HN 2.239 nan 8.270 nan 0.000 0.462 627 K N -0.380 119.843 120.400 -0.296 0.000 2.551 627 K HA 0.557 4.877 4.320 -0.000 0.000 0.204 627 K C 1.765 178.246 176.600 -0.197 0.000 1.033 627 K CA 1.440 57.503 56.287 -0.374 0.000 1.187 627 K CB -0.415 31.553 32.500 -0.887 0.000 0.900 627 K HN 1.847 nan 8.250 nan 0.000 0.499 628 T N -1.802 112.679 114.554 -0.121 0.000 3.337 628 T HA 0.520 4.870 4.350 -0.000 0.000 0.299 628 T C 1.862 176.538 174.700 -0.040 0.000 0.998 628 T CA 0.626 62.690 62.100 -0.061 0.000 0.948 628 T CB -0.515 68.324 68.868 -0.048 0.000 1.170 628 T HN 0.514 nan 8.240 nan 0.000 0.508 629 L N -0.167 121.033 121.223 -0.039 0.000 2.291 629 L HA 0.727 5.066 4.340 -0.000 0.000 0.214 629 L C 1.415 178.270 176.870 -0.024 0.000 1.120 629 L CA 1.732 56.560 54.840 -0.021 0.000 0.799 629 L CB -1.256 40.804 42.059 0.003 0.000 0.925 629 L HN 0.881 nan 8.230 nan 0.000 0.446 630 T N -4.138 110.398 114.554 -0.029 0.000 2.889 630 T HA 0.569 4.919 4.350 -0.000 0.000 0.315 630 T C 0.763 175.451 174.700 -0.020 0.000 1.291 630 T CA 0.637 62.718 62.100 -0.031 0.000 1.028 630 T CB 0.461 69.297 68.868 -0.052 0.000 1.235 630 T HN 0.723 nan 8.240 nan 0.000 0.491 631 E N 0.576 120.767 120.200 -0.014 0.000 2.150 631 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 631 E C 2.339 178.941 176.600 0.003 0.000 0.985 631 E CA 2.615 59.016 56.400 0.002 0.000 0.814 631 E CB -1.669 28.033 29.700 0.002 0.000 0.752 631 E HN 1.206 nan 8.360 nan 0.000 0.466 632 T N 0.440 114.981 114.554 -0.022 0.000 2.701 632 T HA 0.129 4.479 4.350 -0.000 0.000 0.263 632 T C 2.465 177.144 174.700 -0.035 0.000 1.040 632 T CA 3.303 65.381 62.100 -0.037 0.000 1.147 632 T CB -0.874 67.943 68.868 -0.085 0.000 0.865 632 T HN 0.942 nan 8.240 nan 0.000 0.426 633 I N 0.708 121.246 120.570 -0.053 0.000 2.208 633 I HA 0.179 4.349 4.170 -0.000 0.000 0.245 633 I C 2.898 179.023 176.117 0.014 0.000 1.097 633 I CA 2.667 63.942 61.300 -0.041 0.000 1.363 633 I CB -2.233 35.733 38.000 -0.057 0.000 1.051 633 I HN 0.766 nan 8.210 nan 0.000 0.413 634 Y N 0.276 120.594 120.300 0.029 0.000 2.145 634 Y HA -0.065 4.484 4.550 -0.000 0.000 0.286 634 Y C 2.993 179.011 175.900 0.197 0.000 1.145 634 Y CA 3.503 61.663 58.100 0.099 0.000 1.148 634 Y CB -1.511 37.001 38.460 0.087 0.000 0.981 634 Y HN 0.662 nan 8.280 nan 0.000 0.507 635 K N 0.597 121.077 120.400 0.132 0.000 2.209 635 K HA -0.175 4.144 4.320 -0.000 0.000 0.204 635 K C 1.722 178.408 176.600 0.144 0.000 1.048 635 K CA 1.651 58.023 56.287 0.141 0.000 0.940 635 K CB -0.931 31.617 32.500 0.079 0.000 0.729 635 K HN 0.738 nan 8.250 nan 0.000 0.451 636 N N -1.129 117.634 118.700 0.104 0.000 2.251 636 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 636 N C 1.627 177.164 175.510 0.045 0.000 1.019 636 N CA 1.033 54.127 53.050 0.074 0.000 0.862 636 N CB -0.340 38.175 38.487 0.046 0.000 0.992 636 N HN 0.555 nan 8.380 nan 0.000 0.429 637 Y N 0.709 120.942 120.300 -0.110 0.000 2.181 637 Y HA -0.283 4.267 4.550 -0.001 0.000 0.284 637 Y C 1.380 177.111 175.900 -0.281 0.000 1.179 637 Y CA 1.820 59.751 58.100 -0.282 0.000 1.179 637 Y CB -0.307 37.913 38.460 -0.400 0.000 0.973 637 Y HN 0.092 nan 8.280 nan 0.000 0.519 638 Y N -1.762 118.585 120.300 0.078 0.000 2.503 638 Y HA 0.161 4.711 4.550 0.000 0.000 0.278 638 Y C 2.567 178.474 175.900 0.011 0.000 1.111 638 Y CA 1.024 59.141 58.100 0.030 0.000 1.270 638 Y CB -0.549 37.968 38.460 0.096 0.000 1.063 638 Y HN 0.014 nan 8.280 nan 0.000 0.548 639 R N 1.052 121.639 120.500 0.145 0.000 2.193 639 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 639 R C 0.760 177.095 176.300 0.059 0.000 1.055 639 R CA 0.537 56.693 56.100 0.094 0.000 0.995 639 R CB -1.468 28.886 30.300 0.090 0.000 0.893 639 R HN 0.312 nan 8.270 nan 0.000 0.459 640 I N 2.154 122.736 120.570 0.021 0.000 2.664 640 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 640 I C 1.583 177.730 176.117 0.050 0.000 1.154 640 I CA 0.881 62.191 61.300 0.018 0.000 1.402 640 I CB 1.374 39.270 38.000 -0.173 0.000 1.395 640 I HN 0.572 nan 8.210 nan 0.000 0.545 641 Q N 6.710 126.547 119.800 0.063 0.000 2.171 641 Q HA 0.296 4.636 4.340 -0.000 0.000 0.218 641 Q C -0.232 175.781 176.000 0.022 0.000 0.822 641 Q CA -0.158 55.650 55.803 0.010 0.000 0.987 641 Q CB 0.658 29.398 28.738 0.003 0.000 1.144 641 Q HN 0.575 nan 8.270 nan 0.000 0.494 642 L N 1.093 122.393 121.223 0.128 0.000 2.324 642 L HA 0.730 5.070 4.340 -0.000 0.000 0.274 642 L C -0.010 177.028 176.870 0.279 0.000 1.012 642 L CA -0.784 54.156 54.840 0.166 0.000 0.859 642 L CB 1.034 43.196 42.059 0.171 0.000 1.224 642 L HN 0.178 nan 8.230 nan 0.000 0.429 643 K N 5.182 125.596 120.400 0.023 0.000 2.154 643 K HA 0.527 4.847 4.320 -0.000 0.000 0.264 643 K C -2.163 174.134 176.600 -0.505 0.000 1.008 643 K CA -0.991 55.239 56.287 -0.095 0.000 0.937 643 K CB -0.582 31.739 32.500 -0.298 0.000 1.002 643 K HN 0.555 nan 8.250 nan 0.000 0.469 644 P HA -0.228 nan 4.420 nan 0.000 0.217 644 P C 1.643 178.416 177.300 -0.879 0.000 1.151 644 P CA 2.221 64.406 63.100 -1.524 0.000 0.849 644 P CB 0.104 31.555 31.700 -0.415 0.000 0.787 645 E N -0.790 119.161 120.200 -0.415 0.000 2.219 645 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 645 E C 1.990 178.475 176.600 -0.191 0.000 0.998 645 E CA 2.077 58.343 56.400 -0.223 0.000 0.818 645 E CB -1.838 27.767 29.700 -0.158 0.000 0.741 645 E HN 0.472 nan 8.360 nan 0.000 0.477 646 Q N -1.225 118.444 119.800 -0.218 0.000 2.282 646 Q HA 0.431 4.770 4.340 -0.000 0.000 0.206 646 Q C 1.875 177.931 176.000 0.094 0.000 0.878 646 Q CA 0.415 56.187 55.803 -0.051 0.000 0.944 646 Q CB -0.473 28.260 28.738 -0.008 0.000 1.100 646 Q HN 0.598 nan 8.270 nan 0.000 0.509 647 F N 2.124 122.048 119.950 -0.043 0.000 2.091 647 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 647 F C 2.790 178.429 175.800 -0.267 0.000 1.103 647 F CA 1.817 59.746 58.000 -0.118 0.000 1.228 647 F CB -1.154 37.763 39.000 -0.138 0.000 0.984 647 F HN 0.427 nan 8.300 nan 0.000 0.477 648 S N -1.219 114.419 115.700 -0.103 0.000 2.370 648 S HA -0.222 4.247 4.470 -0.000 0.000 0.226 648 S C 2.239 176.692 174.600 -0.244 0.000 1.033 648 S CA 1.385 59.402 58.200 -0.306 0.000 1.011 648 S CB -1.099 61.661 63.200 -0.733 0.000 0.852 648 S HN 0.320 nan 8.310 nan 0.000 0.457 649 S N 0.136 115.769 115.700 -0.112 0.000 2.383 649 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 649 S C 1.631 176.253 174.600 0.036 0.000 1.026 649 S CA 0.892 59.082 58.200 -0.018 0.000 0.981 649 S CB -0.561 62.655 63.200 0.026 0.000 0.818 649 S HN 0.663 nan 8.310 nan 0.000 0.472 650 Y N 1.585 121.854 120.300 -0.052 0.000 2.286 650 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 650 Y C 1.711 177.554 175.900 -0.095 0.000 1.124 650 Y CA 1.120 59.200 58.100 -0.034 0.000 1.178 650 Y CB -0.258 38.223 38.460 0.036 0.000 1.010 650 Y HN 0.203 nan 8.280 nan 0.000 0.536 651 L N -0.318 120.742 121.223 -0.272 0.000 2.275 651 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 651 L C 1.739 178.551 176.870 -0.097 0.000 1.119 651 L CA 1.707 56.312 54.840 -0.392 0.000 0.790 651 L CB -0.510 41.008 42.059 -0.900 0.000 0.919 651 L HN 0.325 nan 8.230 nan 0.000 0.443 652 T N -4.402 110.124 114.554 -0.045 0.000 3.145 652 T HA 0.152 4.501 4.350 -0.000 0.000 0.255 652 T C 0.685 175.365 174.700 -0.034 0.000 1.039 652 T CA -0.081 62.060 62.100 0.069 0.000 0.928 652 T CB -0.109 68.853 68.868 0.156 0.000 1.029 652 T HN 0.225 nan 8.240 nan 0.000 0.554 653 S N 1.177 116.784 115.700 -0.155 0.000 2.672 653 S HA 0.454 4.923 4.470 -0.000 0.000 0.276 653 S C -2.014 172.458 174.600 -0.214 0.000 1.207 653 S CA -1.379 56.725 58.200 -0.160 0.000 1.002 653 S CB 1.486 64.582 63.200 -0.173 0.000 0.998 653 S HN -0.112 nan 8.310 nan 0.000 0.542 654 P HA -0.091 nan 4.420 nan 0.000 0.220 654 P C 0.634 177.815 177.300 -0.198 0.000 1.144 654 P CA 1.080 64.087 63.100 -0.154 0.000 0.800 654 P CB -0.034 31.615 31.700 -0.085 0.000 0.772 655 D N -1.184 119.081 120.400 -0.225 0.000 2.144 655 D HA -0.075 4.564 4.640 -0.000 0.000 0.200 655 D C 1.799 177.922 176.300 -0.294 0.000 0.978 655 D CA 1.184 55.056 54.000 -0.213 0.000 0.833 655 D CB 0.022 40.715 40.800 -0.179 0.000 0.961 655 D HN 0.089 nan 8.370 nan 0.000 0.470 656 V N -1.030 118.614 119.914 -0.449 0.000 2.635 656 V HA 0.320 4.440 4.120 -0.000 0.000 0.233 656 V C 1.839 177.456 176.094 -0.796 0.000 1.097 656 V CA 1.267 63.304 62.300 -0.438 0.000 1.134 656 V CB 0.582 32.200 31.823 -0.341 0.000 0.841 656 V HN 0.359 nan 8.190 nan 0.000 0.496 657 G N -0.886 107.492 108.800 -0.703 0.000 2.485 657 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.181 657 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.181 657 G C 0.009 174.627 174.900 -0.470 0.000 0.999 657 G CA -0.414 44.163 45.100 -0.872 0.000 0.721 657 G HN 0.235 nan 8.290 nan 0.000 0.486 658 F N 2.282 122.124 119.950 -0.180 0.000 2.612 658 F HA 0.419 4.946 4.527 -0.000 0.000 0.389 658 F C 1.984 177.876 175.800 0.154 0.000 1.055 658 F CA 1.310 59.413 58.000 0.173 0.000 1.232 658 F CB 0.901 40.048 39.000 0.244 0.000 1.044 658 F HN 0.262 nan 8.300 nan 0.000 0.560 659 S N 2.070 117.985 115.700 0.358 0.000 2.453 659 S HA 0.350 4.820 4.470 -0.000 0.000 0.231 659 S C 1.060 175.807 174.600 0.245 0.000 1.005 659 S CA 1.225 59.566 58.200 0.235 0.000 0.949 659 S CB -0.351 62.960 63.200 0.185 0.000 0.774 659 S HN 0.869 nan 8.310 nan 0.000 0.510 660 S N -1.201 114.708 115.700 0.348 0.000 2.611 660 S HA 0.711 5.181 4.470 -0.000 0.000 0.268 660 S C -0.764 174.062 174.600 0.377 0.000 1.156 660 S CA -0.364 58.016 58.200 0.299 0.000 0.817 660 S CB 0.496 63.794 63.200 0.163 0.000 1.122 660 S HN 1.241 nan 8.310 nan 0.000 0.466 661 Y N -2.468 117.837 120.300 0.007 0.000 2.670 661 Y HA 0.910 5.460 4.550 -0.000 0.000 0.334 661 Y C -0.583 175.216 175.900 -0.169 0.000 1.185 661 Y CA -0.203 57.712 58.100 -0.309 0.000 1.053 661 Y CB 0.426 38.289 38.460 -0.995 0.000 1.298 661 Y HN 1.302 nan 8.280 nan 0.000 0.459 662 E N 1.327 121.290 120.200 -0.395 0.000 2.375 662 E HA 0.570 4.920 4.350 -0.000 0.000 0.280 662 E C -2.448 174.105 176.600 -0.079 0.000 0.972 662 E CA -0.746 55.463 56.400 -0.318 0.000 0.782 662 E CB 2.020 31.647 29.700 -0.121 0.000 1.229 662 E HN 0.996 nan 8.360 nan 0.000 0.439 663 L N 1.127 122.315 121.223 -0.058 0.000 2.466 663 L HA 0.744 5.084 4.340 -0.000 0.000 0.257 663 L C 0.032 176.837 176.870 -0.108 0.000 1.189 663 L CA -0.091 54.701 54.840 -0.081 0.000 0.813 663 L CB 1.599 43.613 42.059 -0.076 0.000 1.118 663 L HN 0.620 nan 8.230 nan 0.000 0.471 677 P HA 0.566 nan 4.420 nan 0.000 0.272 677 P C -0.731 176.455 177.300 -0.190 0.000 1.223 677 P CA -0.247 62.780 63.100 -0.122 0.000 0.784 677 P CB 1.141 32.757 31.700 -0.140 0.000 0.923 678 V N 2.435 122.141 119.914 -0.348 0.000 2.604 678 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 678 V C -0.756 175.110 176.094 -0.380 0.000 1.043 678 V CA -0.542 61.637 62.300 -0.203 0.000 0.888 678 V CB 1.344 33.148 31.823 -0.032 0.000 0.995 678 V HN 0.460 nan 8.190 nan 0.000 0.429 679 Y N 2.503 122.876 120.300 0.123 0.000 2.536 679 Y HA 0.829 5.379 4.550 -0.000 0.000 0.347 679 Y C 0.229 176.133 175.900 0.006 0.000 1.000 679 Y CA -0.900 57.238 58.100 0.062 0.000 1.051 679 Y CB 1.976 40.523 38.460 0.144 0.000 1.259 679 Y HN 0.676 nan 8.280 nan 0.000 0.468 680 L N 1.834 123.047 121.223 -0.017 0.000 2.322 680 L HA 0.851 5.191 4.340 -0.000 0.000 0.281 680 L C -1.571 175.020 176.870 -0.464 0.000 1.014 680 L CA -1.085 53.655 54.840 -0.167 0.000 0.815 680 L CB 0.429 42.361 42.059 -0.212 0.000 1.247 680 L HN 0.617 nan 8.230 nan 0.000 0.421 681 F N 2.044 121.764 119.950 -0.382 0.000 2.467 681 F HA 0.702 5.229 4.527 -0.000 0.000 0.336 681 F C 0.579 176.225 175.800 -0.256 0.000 1.123 681 F CA -0.630 57.117 58.000 -0.423 0.000 0.964 681 F CB 1.532 39.934 39.000 -0.997 0.000 1.136 681 F HN 0.587 nan 8.300 nan 0.000 0.447 682 H N 2.186 121.497 119.070 0.402 0.000 2.457 682 H HA 0.323 4.879 4.556 -0.000 0.000 0.335 682 H C -0.627 175.008 175.328 0.512 0.000 1.115 682 H CA -0.860 55.418 56.048 0.384 0.000 1.219 682 H CB 2.298 32.173 29.762 0.188 0.000 1.471 682 H HN 0.491 nan 8.280 nan 0.000 0.491 683 K N 1.714 122.369 120.400 0.426 0.000 2.185 683 K HA 0.504 4.824 4.320 -0.000 0.000 0.269 683 K C -0.341 176.347 176.600 0.147 0.000 0.987 683 K CA -0.721 55.686 56.287 0.200 0.000 0.865 683 K CB 1.081 33.526 32.500 -0.091 0.000 1.090 683 K HN 0.720 nan 8.250 nan 0.000 0.450 684 A N 2.655 125.554 122.820 0.132 0.000 2.531 684 A HA 0.366 4.686 4.320 -0.000 0.000 0.236 684 A C 0.449 178.062 177.584 0.048 0.000 1.062 684 A CA 0.214 52.305 52.037 0.090 0.000 0.760 684 A CB 0.144 19.194 19.000 0.083 0.000 0.995 684 A HN 0.987 nan 8.150 nan 0.000 0.501 685 R N 0.000 120.522 120.500 0.037 0.000 2.786 685 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 685 R CA 0.000 56.112 56.100 0.019 0.000 0.921 685 R CB 0.000 30.309 30.300 0.015 0.000 0.687 685 R HN 0.000 nan 8.270 nan 0.000 0.535