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_C DATA FIRST_RESID 434 DATA SEQUENCE LRVLKPEWFR GRDVLDLGCN VGHLTLSIAC KWGPSRXVGL DIDSRLIHSA DATA SEQUENCE RQNIXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXVPLDG ADTSVFPNNV VFVTGNYVLD RDDLVEAQTP EYDVVLCLSL DATA SEQUENCE TKWVHLNWGD EGLKRXFRRI YRHLRPGGIL VLEPQPWSSY GKRKTLTETI DATA SEQUENCE YKNYYRIQLK PEQFSSYLTS PDVGFSSYEL VXXXXXXXXX XXRPVYLFHK DATA SEQUENCE AR 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 434 L HA 0.000 nan 4.340 nan 0.000 0.249 434 L C 0.000 177.013 176.870 0.239 0.000 1.165 434 L CA 0.000 54.898 54.840 0.097 0.000 0.813 434 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 435 R N 0.334 120.916 120.500 0.136 0.000 2.119 435 R HA 0.589 4.929 4.340 0.001 0.000 0.222 435 R C 2.373 178.744 176.300 0.118 0.000 1.088 435 R CA 2.252 58.427 56.100 0.124 0.000 0.984 435 R CB -1.284 29.058 30.300 0.070 0.000 0.884 435 R HN 1.929 nan 8.270 nan 0.000 0.447 436 V N 0.445 120.427 119.914 0.113 0.000 2.535 436 V HA 0.345 4.465 4.120 0.001 0.000 0.246 436 V C 1.489 177.657 176.094 0.123 0.000 1.045 436 V CA 0.647 63.002 62.300 0.091 0.000 1.058 436 V CB -0.280 31.585 31.823 0.070 0.000 0.689 436 V HN 0.401 nan 8.190 nan 0.000 0.461 437 L N 1.519 122.868 121.223 0.210 0.000 2.439 437 L HA 0.510 4.851 4.340 0.001 0.000 0.269 437 L C 0.594 177.541 176.870 0.129 0.000 1.179 437 L CA 0.313 55.322 54.840 0.282 0.000 0.828 437 L CB 0.478 42.825 42.059 0.480 0.000 1.106 437 L HN 0.347 nan 8.230 nan 0.000 0.467 438 K N 3.295 123.716 120.400 0.034 0.000 2.265 438 K HA 0.406 4.726 4.320 0.001 0.000 0.267 438 K C -2.214 174.131 176.600 -0.425 0.000 0.994 438 K CA -1.734 54.432 56.287 -0.202 0.000 0.860 438 K CB 0.864 33.302 32.500 -0.104 0.000 1.099 438 K HN 0.347 nan 8.250 nan 0.000 0.448 439 P HA -0.221 nan 4.420 nan 0.000 0.216 439 P C 1.681 178.767 177.300 -0.357 0.000 1.153 439 P CA 2.155 64.536 63.100 -1.199 0.000 0.858 439 P CB 0.267 31.289 31.700 -1.130 0.000 0.789 440 E N -1.094 118.956 120.200 -0.250 0.000 2.265 440 E HA -0.219 4.131 4.350 0.001 0.000 0.196 440 E C 2.220 178.747 176.600 -0.123 0.000 0.996 440 E CA 1.797 58.117 56.400 -0.133 0.000 0.832 440 E CB -2.196 27.438 29.700 -0.109 0.000 0.756 440 E HN 0.523 nan 8.360 nan 0.000 0.491 441 W N -0.453 120.730 121.300 -0.195 0.000 2.392 441 W HA 0.249 4.909 4.660 0.001 0.000 0.279 441 W C 2.153 178.386 176.519 -0.476 0.000 1.225 441 W CA 1.259 58.363 57.345 -0.401 0.000 1.233 441 W CB -0.557 28.492 29.460 -0.684 0.000 1.122 441 W HN 0.393 nan 8.180 nan 0.000 0.561 442 F N -1.613 118.325 119.950 -0.019 0.000 2.557 442 F HA 0.293 4.821 4.527 0.001 0.000 0.278 442 F C 1.439 177.281 175.800 0.071 0.000 1.051 442 F CA -0.371 57.672 58.000 0.072 0.000 1.357 442 F CB -0.986 38.132 39.000 0.196 0.000 1.104 442 F HN -0.204 nan 8.300 nan 0.000 0.654 443 R N 1.158 121.800 120.500 0.237 0.000 2.549 443 R HA 0.191 4.531 4.340 0.001 0.000 0.336 443 R C 1.035 177.398 176.300 0.105 0.000 0.891 443 R CA 1.201 57.397 56.100 0.159 0.000 1.102 443 R CB -0.678 29.674 30.300 0.086 0.000 0.899 443 R HN 0.579 nan 8.270 nan 0.000 0.407 444 G N 3.178 112.044 108.800 0.111 0.000 2.159 444 G HA2 -0.271 3.689 3.960 0.001 0.000 0.256 444 G HA3 -0.271 3.689 3.960 0.001 0.000 0.256 444 G C -0.058 174.882 174.900 0.067 0.000 0.977 444 G CA -0.003 45.142 45.100 0.076 0.000 0.652 444 G HN 0.521 nan 8.290 nan 0.000 0.531 445 R N 0.252 120.807 120.500 0.091 0.000 2.782 445 R HA 0.559 4.899 4.340 0.001 0.000 0.258 445 R C -1.002 175.361 176.300 0.105 0.000 1.055 445 R CA -0.835 55.310 56.100 0.074 0.000 1.065 445 R CB 0.600 30.928 30.300 0.048 0.000 1.172 445 R HN 0.130 nan 8.270 nan 0.000 0.510 446 D N 0.971 121.429 120.400 0.096 0.000 2.232 446 D HA 0.332 4.972 4.640 0.001 0.000 0.242 446 D C -0.536 175.932 176.300 0.279 0.000 1.093 446 D CA -0.281 53.807 54.000 0.148 0.000 0.845 446 D CB 1.730 42.549 40.800 0.032 0.000 1.124 446 D HN 0.027 nan 8.370 nan 0.000 0.467 447 V N 2.632 122.733 119.914 0.312 0.000 2.588 447 V HA 0.358 4.478 4.120 0.001 0.000 0.304 447 V C -0.578 175.501 176.094 -0.025 0.000 1.042 447 V CA -0.971 61.444 62.300 0.193 0.000 0.877 447 V CB 2.087 34.057 31.823 0.245 0.000 0.996 447 V HN 0.296 nan 8.190 nan 0.000 0.425 448 L N 3.599 124.594 121.223 -0.379 0.000 2.298 448 L HA 0.664 5.004 4.340 0.001 0.000 0.284 448 L C -0.621 176.063 176.870 -0.309 0.000 1.013 448 L CA -0.010 54.440 54.840 -0.649 0.000 0.824 448 L CB 1.358 42.623 42.059 -1.324 0.000 1.221 448 L HN 0.713 nan 8.230 nan 0.000 0.418 449 D N 5.282 125.568 120.400 -0.190 0.000 2.428 449 D HA 0.254 4.894 4.640 0.001 0.000 0.221 449 D C -0.597 175.637 176.300 -0.109 0.000 1.123 449 D CA -0.063 53.884 54.000 -0.088 0.000 0.869 449 D CB 0.358 41.152 40.800 -0.011 0.000 1.032 449 D HN 0.529 nan 8.370 nan 0.000 0.506 450 L N 3.071 124.205 121.223 -0.148 0.000 2.367 450 L HA 0.378 4.718 4.340 0.001 0.000 0.275 450 L C 1.387 178.226 176.870 -0.052 0.000 1.129 450 L CA -0.428 54.308 54.840 -0.173 0.000 0.839 450 L CB 1.071 42.967 42.059 -0.273 0.000 1.133 450 L HN 0.704 nan 8.230 nan 0.000 0.453 451 G N 2.524 111.309 108.800 -0.024 0.000 2.374 451 G HA2 -0.270 3.690 3.960 0.001 0.000 0.289 451 G HA3 -0.270 3.690 3.960 0.001 0.000 0.289 451 G C 0.695 175.610 174.900 0.026 0.000 1.004 451 G CA 0.182 45.292 45.100 0.018 0.000 1.292 451 G HN 1.010 nan 8.290 nan 0.000 0.502 452 C N -0.717 118.607 119.300 0.040 0.000 2.618 452 C HA 0.517 4.977 4.460 0.001 0.000 0.264 452 C C 2.065 177.079 174.990 0.039 0.000 1.334 452 C CA 0.782 59.840 59.018 0.067 0.000 1.731 452 C CB -1.764 26.068 27.740 0.152 0.000 1.852 452 C HN 2.393 nan 8.230 nan 0.000 0.566 453 N N 0.877 119.579 118.700 0.004 0.000 1.192 453 N HA -0.305 4.435 4.740 0.001 0.000 0.127 453 N C 0.867 176.333 175.510 -0.073 0.000 0.811 453 N CA 3.188 56.216 53.050 -0.037 0.000 0.897 453 N CB -1.820 36.646 38.487 -0.034 0.000 1.110 453 N HN 1.641 nan 8.380 nan 0.000 0.573 454 V N -1.896 117.968 119.914 -0.084 0.000 3.510 454 V HA 0.540 4.661 4.120 0.001 0.000 0.270 454 V C 2.328 178.329 176.094 -0.154 0.000 1.201 454 V CA 1.431 63.648 62.300 -0.138 0.000 1.166 454 V CB -0.623 31.138 31.823 -0.102 0.000 0.825 454 V HN 2.871 nan 8.190 nan 0.000 0.484 455 G N -0.982 107.787 108.800 -0.052 0.000 2.162 455 G HA2 -0.401 3.559 3.960 0.001 0.000 0.260 455 G HA3 -0.401 3.559 3.960 0.001 0.000 0.260 455 G C 0.706 175.659 174.900 0.089 0.000 0.976 455 G CA 1.348 46.505 45.100 0.095 0.000 0.655 455 G HN 1.361 nan 8.290 nan 0.000 0.533 456 H N -1.807 117.267 119.070 0.007 0.000 2.321 456 H HA 0.219 4.776 4.556 0.001 0.000 0.295 456 H C 3.444 178.747 175.328 -0.042 0.000 1.102 456 H CA 4.357 60.394 56.048 -0.019 0.000 1.266 456 H CB -0.662 29.077 29.762 -0.039 0.000 1.363 456 H HN 1.674 nan 8.280 nan 0.000 0.492 457 L N 0.213 121.413 121.223 -0.038 0.000 2.056 457 L HA -0.088 4.252 4.340 0.001 0.000 0.207 457 L C 2.999 179.815 176.870 -0.091 0.000 1.078 457 L CA 2.974 57.763 54.840 -0.086 0.000 0.749 457 L CB -1.876 40.151 42.059 -0.054 0.000 0.901 457 L HN 0.702 nan 8.230 nan 0.000 0.433 458 T N 0.300 114.858 114.554 0.008 0.000 2.665 458 T HA -0.217 4.134 4.350 0.001 0.000 0.268 458 T C 2.009 176.710 174.700 0.002 0.000 1.035 458 T CA 1.923 64.043 62.100 0.033 0.000 1.151 458 T CB -0.460 68.518 68.868 0.182 0.000 0.862 458 T HN 0.578 nan 8.240 nan 0.000 0.438 459 L N 0.594 121.848 121.223 0.051 0.000 2.072 459 L HA -0.053 4.287 4.340 0.001 0.000 0.205 459 L C 2.930 179.646 176.870 -0.257 0.000 1.079 459 L CA 0.956 55.805 54.840 0.016 0.000 0.752 459 L CB -0.633 41.486 42.059 0.101 0.000 0.906 459 L HN 0.237 nan 8.230 nan 0.000 0.436 460 S N 0.246 115.783 115.700 -0.273 0.000 2.368 460 S HA -0.119 4.352 4.470 0.001 0.000 0.225 460 S C 1.962 176.219 174.600 -0.572 0.000 1.030 460 S CA 1.245 59.195 58.200 -0.417 0.000 0.999 460 S CB -0.196 62.777 63.200 -0.379 0.000 0.844 460 S HN 0.287 nan 8.310 nan 0.000 0.459 461 I N 1.537 121.794 120.570 -0.522 0.000 2.233 461 I HA -0.152 4.018 4.170 0.001 0.000 0.243 461 I C 2.752 178.701 176.117 -0.281 0.000 1.093 461 I CA 1.006 61.972 61.300 -0.556 0.000 1.380 461 I CB -0.621 37.089 38.000 -0.484 0.000 1.067 461 I HN 0.256 nan 8.210 nan 0.000 0.413 462 A N -0.014 122.698 122.820 -0.180 0.000 1.908 462 A HA -0.293 4.028 4.320 0.001 0.000 0.218 462 A C 2.527 180.050 177.584 -0.103 0.000 1.181 462 A CA 2.105 54.130 52.037 -0.020 0.000 0.627 462 A CB -1.214 17.867 19.000 0.135 0.000 0.818 462 A HN 0.622 nan 8.150 nan 0.000 0.445 463 C N -0.879 118.125 119.300 -0.494 0.000 2.675 463 C HA 0.161 4.621 4.460 0.001 0.000 0.285 463 C C 3.185 177.981 174.990 -0.322 0.000 1.282 463 C CA 2.627 61.243 59.018 -0.670 0.000 1.708 463 C CB -1.021 26.068 27.740 -1.085 0.000 2.134 463 C HN 0.638 nan 8.230 nan 0.000 0.494 464 K N -1.072 119.084 120.400 -0.406 0.000 2.103 464 K HA -0.170 4.150 4.320 0.001 0.000 0.207 464 K C 1.461 178.039 176.600 -0.036 0.000 1.048 464 K CA 1.963 58.052 56.287 -0.330 0.000 0.930 464 K CB -0.936 31.185 32.500 -0.631 0.000 0.716 464 K HN 0.857 nan 8.250 nan 0.000 0.444 465 W N -0.230 121.018 121.300 -0.088 0.000 3.005 465 W HA 0.454 5.114 4.660 0.000 0.000 0.374 465 W C 0.938 177.471 176.519 0.025 0.000 1.076 465 W CA -0.512 56.817 57.345 -0.026 0.000 1.794 465 W CB -0.774 28.663 29.460 -0.039 0.000 1.113 465 W HN 0.500 nan 8.180 nan 0.000 0.584 466 G N 2.900 111.820 108.800 0.199 0.000 2.352 466 G HA2 -0.250 3.711 3.960 0.001 0.000 0.283 466 G HA3 -0.250 3.711 3.960 0.001 0.000 0.283 466 G C -2.560 172.445 174.900 0.175 0.000 0.946 466 G CA -0.666 44.530 45.100 0.161 0.000 1.317 466 G HN -0.047 nan 8.290 nan 0.000 0.478 467 P HA 0.240 nan 4.420 nan 0.000 0.275 467 P C 1.246 178.623 177.300 0.128 0.000 1.228 467 P CA 0.175 63.386 63.100 0.185 0.000 0.786 467 P CB 1.090 32.913 31.700 0.205 0.000 0.927 468 S N 2.498 118.260 115.700 0.104 0.000 2.399 468 S HA -0.112 4.358 4.470 0.001 0.000 0.231 468 S C 0.909 175.546 174.600 0.061 0.000 1.022 468 S CA 0.825 59.067 58.200 0.070 0.000 0.983 468 S CB -0.146 63.083 63.200 0.048 0.000 0.803 468 S HN 0.526 nan 8.310 nan 0.000 0.480 472 G N 3.437 112.115 108.800 -0.204 0.000 2.335 472 G HA2 0.656 4.616 3.960 0.001 0.000 0.314 472 G HA3 0.656 4.616 3.960 0.001 0.000 0.314 472 G C -1.219 173.763 174.900 0.137 0.000 1.129 472 G CA -0.450 44.656 45.100 0.010 0.000 0.912 472 G HN 0.653 nan 8.290 nan 0.000 0.443 473 L N 2.313 123.573 121.223 0.062 0.000 2.329 473 L HA 0.753 5.093 4.340 0.001 0.000 0.279 473 L C -0.857 176.051 176.870 0.063 0.000 1.014 473 L CA -0.673 54.206 54.840 0.064 0.000 0.814 473 L CB 2.099 44.159 42.059 0.001 0.000 1.257 473 L HN 0.473 nan 8.230 nan 0.000 0.424 474 D N 3.127 123.572 120.400 0.075 0.000 2.655 474 D HA 0.183 4.824 4.640 0.001 0.000 0.229 474 D C 0.395 176.728 176.300 0.055 0.000 1.229 474 D CA -0.422 53.609 54.000 0.051 0.000 0.807 474 D CB 2.339 43.159 40.800 0.033 0.000 1.514 474 D HN 0.687 nan 8.370 nan 0.000 0.444 475 I N 0.750 121.352 120.570 0.055 0.000 2.761 475 I HA -0.083 4.088 4.170 0.001 0.000 0.261 475 I C 0.173 176.319 176.117 0.049 0.000 1.198 475 I CA 0.746 62.087 61.300 0.068 0.000 1.482 475 I CB 0.335 38.403 38.000 0.113 0.000 1.100 475 I HN 0.206 nan 8.210 nan 0.000 0.445 476 D N -0.218 120.196 120.400 0.023 0.000 2.373 476 D HA 0.076 4.717 4.640 0.001 0.000 0.227 476 D C 1.170 177.473 176.300 0.005 0.000 1.091 476 D CA 0.021 54.023 54.000 0.004 0.000 0.840 476 D CB 1.510 42.294 40.800 -0.027 0.000 1.060 476 D HN 0.183 nan 8.370 nan 0.000 0.502 477 S N 4.029 119.736 115.700 0.012 0.000 2.447 477 S HA -0.130 4.340 4.470 0.001 0.000 0.233 477 S C 1.688 176.299 174.600 0.018 0.000 1.006 477 S CA 0.467 58.679 58.200 0.021 0.000 0.957 477 S CB 0.001 63.213 63.200 0.020 0.000 0.773 477 S HN 0.482 nan 8.310 nan 0.000 0.507 478 R N 0.989 121.486 120.500 -0.004 0.000 2.073 478 R HA 0.091 4.431 4.340 0.001 0.000 0.234 478 R C 2.349 178.652 176.300 0.004 0.000 1.134 478 R CA 1.714 57.810 56.100 -0.006 0.000 0.952 478 R CB -0.723 29.559 30.300 -0.030 0.000 0.850 478 R HN 0.419 nan 8.270 nan 0.000 0.433 479 L N 0.421 121.627 121.223 -0.028 0.000 2.046 479 L HA -0.185 4.155 4.340 0.001 0.000 0.208 479 L C 2.388 179.197 176.870 -0.102 0.000 1.077 479 L CA 0.902 55.705 54.840 -0.061 0.000 0.747 479 L CB -0.545 41.474 42.059 -0.067 0.000 0.896 479 L HN 0.176 nan 8.230 nan 0.000 0.432 480 I N -0.168 120.359 120.570 -0.072 0.000 2.208 480 I HA -0.315 3.855 4.170 0.001 0.000 0.245 480 I C 2.555 178.591 176.117 -0.135 0.000 1.097 480 I CA 1.764 62.992 61.300 -0.119 0.000 1.363 480 I CB -1.224 36.778 38.000 0.003 0.000 1.051 480 I HN 0.372 nan 8.210 nan 0.000 0.413 481 H N 0.793 119.795 119.070 -0.113 0.000 2.319 481 H HA -0.171 4.385 4.556 0.000 0.000 0.299 481 H C 2.557 177.809 175.328 -0.126 0.000 1.092 481 H CA 2.336 58.329 56.048 -0.091 0.000 1.302 481 H CB 0.019 29.746 29.762 -0.058 0.000 1.373 481 H HN 0.238 nan 8.280 nan 0.000 0.497 482 S N -0.468 115.181 115.700 -0.085 0.000 2.399 482 S HA -0.128 4.342 4.470 0.001 0.000 0.231 482 S C 2.346 176.793 174.600 -0.256 0.000 1.022 482 S CA 1.049 59.162 58.200 -0.145 0.000 0.983 482 S CB -0.665 62.491 63.200 -0.072 0.000 0.803 482 S HN 0.605 nan 8.310 nan 0.000 0.480 483 A N 1.773 124.361 122.820 -0.387 0.000 1.930 483 A HA 0.037 4.357 4.320 0.001 0.000 0.217 483 A C 2.324 179.551 177.584 -0.595 0.000 1.175 483 A CA 1.119 52.762 52.037 -0.656 0.000 0.627 483 A CB -0.538 17.701 19.000 -1.269 0.000 0.815 483 A HN 0.637 nan 8.150 nan 0.000 0.443 484 R N -0.738 119.489 120.500 -0.455 0.000 2.115 484 R HA -0.076 4.264 4.340 0.001 0.000 0.230 484 R C 2.035 178.238 176.300 -0.162 0.000 1.111 484 R CA 1.166 57.157 56.100 -0.183 0.000 0.976 484 R CB -0.186 30.037 30.300 -0.128 0.000 0.870 484 R HN 0.487 nan 8.270 nan 0.000 0.445 485 Q N 0.350 119.998 119.800 -0.253 0.000 2.297 485 Q HA -0.027 4.313 4.340 0.001 0.000 0.204 485 Q C 0.685 176.623 176.000 -0.103 0.000 0.962 485 Q CA 0.829 56.518 55.803 -0.190 0.000 0.879 485 Q CB -0.143 28.459 28.738 -0.228 0.000 0.947 485 Q HN 0.232 nan 8.270 nan 0.000 0.462 486 N N 0.585 119.225 118.700 -0.101 0.000 2.416 486 N HA 0.136 4.876 4.740 0.001 0.000 0.215 486 N C 0.116 175.644 175.510 0.029 0.000 1.208 486 N CA 0.244 53.269 53.050 -0.043 0.000 0.834 486 N CB 0.123 38.574 38.487 -0.060 0.000 1.072 486 N HN 0.301 nan 8.380 nan 0.000 0.472 540 P HA 0.469 nan 4.420 nan 0.000 0.269 540 P C 0.988 178.289 177.300 0.002 0.000 1.209 540 P CA -0.180 62.922 63.100 0.004 0.000 0.776 540 P CB 0.723 32.412 31.700 -0.017 0.000 0.876 541 L N 0.526 121.751 121.223 0.003 0.000 2.093 541 L HA -0.054 4.286 4.340 0.001 0.000 0.208 541 L C 0.764 177.632 176.870 -0.003 0.000 1.085 541 L CA 1.485 56.326 54.840 0.002 0.000 0.755 541 L CB -0.584 41.477 42.059 0.003 0.000 0.904 541 L HN 0.612 nan 8.230 nan 0.000 0.435 542 D N -4.358 116.037 120.400 -0.007 0.000 2.893 542 D HA 0.044 4.684 4.640 0.001 0.000 0.346 542 D C 0.613 176.903 176.300 -0.016 0.000 1.402 542 D CA 0.024 54.018 54.000 -0.011 0.000 0.815 542 D CB 0.096 40.891 40.800 -0.008 0.000 1.403 542 D HN -0.169 nan 8.370 nan 0.000 0.484 543 G N -0.703 108.087 108.800 -0.017 0.000 2.509 543 G HA2 0.155 4.115 3.960 0.001 0.000 0.218 543 G HA3 0.155 4.115 3.960 0.001 0.000 0.218 543 G C 1.176 176.066 174.900 -0.016 0.000 1.124 543 G CA 0.956 46.043 45.100 -0.021 0.000 0.776 543 G HN 0.778 nan 8.290 nan 0.000 0.547 544 A N -0.173 122.640 122.820 -0.012 0.000 2.169 544 A HA 0.198 4.518 4.320 0.001 0.000 0.212 544 A C 0.891 178.470 177.584 -0.007 0.000 1.153 544 A CA 0.603 52.635 52.037 -0.009 0.000 0.756 544 A CB 0.098 19.094 19.000 -0.006 0.000 0.813 544 A HN 0.240 nan 8.150 nan 0.000 0.471 545 D N 0.427 120.822 120.400 -0.008 0.000 2.473 545 D HA 0.270 4.911 4.640 0.001 0.000 0.226 545 D C 0.666 176.961 176.300 -0.008 0.000 1.089 545 D CA 0.325 54.322 54.000 -0.004 0.000 0.883 545 D CB 0.632 41.431 40.800 -0.001 0.000 1.029 545 D HN 0.123 nan 8.370 nan 0.000 0.517 546 T N -0.722 113.829 114.554 -0.006 0.000 3.214 546 T HA 0.067 4.417 4.350 0.001 0.000 0.264 546 T C 1.361 176.065 174.700 0.005 0.000 1.012 546 T CA -0.010 62.084 62.100 -0.010 0.000 0.901 546 T CB -0.104 68.756 68.868 -0.014 0.000 1.070 546 T HN 0.190 nan 8.240 nan 0.000 0.561 547 S N 0.102 115.812 115.700 0.016 0.000 2.524 547 S HA 0.309 4.779 4.470 0.001 0.000 0.216 547 S C 0.409 175.042 174.600 0.054 0.000 0.987 547 S CA -0.372 57.848 58.200 0.033 0.000 0.909 547 S CB -0.063 63.154 63.200 0.030 0.000 0.781 547 S HN 0.316 nan 8.310 nan 0.000 0.521 548 V N 1.834 121.778 119.914 0.051 0.000 2.823 548 V HA 0.491 4.611 4.120 0.001 0.000 0.312 548 V C -0.489 175.665 176.094 0.101 0.000 1.072 548 V CA -1.286 61.066 62.300 0.086 0.000 0.937 548 V CB 1.500 33.366 31.823 0.072 0.000 1.013 548 V HN 0.454 nan 8.190 nan 0.000 0.430 549 F N 6.616 126.567 119.950 0.002 0.000 2.607 549 F HA 0.265 4.792 4.527 0.000 0.000 0.374 549 F C -1.439 174.358 175.800 -0.005 0.000 1.104 549 F CA -0.985 57.010 58.000 -0.008 0.000 1.296 549 F CB 1.195 40.186 39.000 -0.015 0.000 1.085 549 F HN 0.369 nan 8.300 nan 0.000 0.584 550 P HA 0.094 nan 4.420 nan 0.000 0.262 550 P C -0.007 177.012 177.300 -0.468 0.000 1.304 550 P CA 0.435 62.834 63.100 -1.169 0.000 0.859 550 P CB 0.181 31.276 31.700 -1.009 0.000 1.310 551 N N 0.969 119.531 118.700 -0.230 0.000 2.461 551 N HA -0.049 4.691 4.740 0.001 0.000 0.188 551 N C 0.965 176.430 175.510 -0.076 0.000 1.134 551 N CA 0.477 53.451 53.050 -0.126 0.000 0.878 551 N CB -0.589 37.853 38.487 -0.074 0.000 0.972 551 N HN 0.289 nan 8.380 nan 0.000 0.456 552 N N -0.268 118.402 118.700 -0.050 0.000 2.230 552 N HA 0.023 4.763 4.740 0.001 0.000 0.202 552 N C -0.264 175.237 175.510 -0.015 0.000 1.119 552 N CA -0.128 52.922 53.050 0.001 0.000 0.851 552 N CB 0.326 38.850 38.487 0.061 0.000 0.990 552 N HN -0.047 nan 8.380 nan 0.000 0.497 553 V N 0.435 120.303 119.914 -0.078 0.000 2.709 553 V HA 0.748 4.869 4.120 0.001 0.000 0.308 553 V C -0.897 175.055 176.094 -0.236 0.000 1.062 553 V CA -0.772 61.435 62.300 -0.154 0.000 0.901 553 V CB 1.861 33.609 31.823 -0.126 0.000 1.003 553 V HN 0.134 nan 8.190 nan 0.000 0.425 554 V N 3.821 123.538 119.914 -0.328 0.000 3.159 554 V HA 0.766 4.886 4.120 0.001 0.000 0.308 554 V C -1.519 174.282 176.094 -0.487 0.000 1.190 554 V CA -0.877 61.252 62.300 -0.284 0.000 1.037 554 V CB 2.179 33.951 31.823 -0.086 0.000 1.060 554 V HN 0.730 nan 8.190 nan 0.000 0.437 555 F N 0.964 120.926 119.950 0.020 0.000 2.532 555 F HA 0.878 5.405 4.527 0.001 0.000 0.321 555 F C -0.150 175.667 175.800 0.028 0.000 1.089 555 F CA -0.834 57.178 58.000 0.020 0.000 0.926 555 F CB 2.467 41.473 39.000 0.009 0.000 1.168 555 F HN 0.482 nan 8.300 nan 0.000 0.459 556 V N 1.000 121.045 119.914 0.218 0.000 2.789 556 V HA 0.482 4.603 4.120 0.001 0.000 0.311 556 V C -0.536 175.635 176.094 0.128 0.000 1.073 556 V CA -0.902 61.484 62.300 0.144 0.000 0.921 556 V CB 2.143 34.034 31.823 0.114 0.000 1.009 556 V HN 0.757 nan 8.190 nan 0.000 0.426 557 T N 2.875 117.490 114.554 0.101 0.000 2.767 557 T HA 0.753 5.103 4.350 0.001 0.000 0.288 557 T C 0.268 175.014 174.700 0.077 0.000 0.963 557 T CA -0.059 62.090 62.100 0.081 0.000 1.019 557 T CB 1.228 70.135 68.868 0.065 0.000 0.923 557 T HN 1.286 nan 8.240 nan 0.000 0.468 558 G N 2.196 111.041 108.800 0.076 0.000 2.556 558 G HA2 0.376 4.337 3.960 0.001 0.000 0.294 558 G HA3 0.376 4.337 3.960 0.001 0.000 0.294 558 G C -1.598 173.343 174.900 0.068 0.000 1.516 558 G CA -0.952 44.191 45.100 0.073 0.000 0.824 558 G HN 0.541 nan 8.290 nan 0.000 0.535 559 N N 0.151 118.872 118.700 0.035 0.000 2.420 559 N HA 0.183 4.923 4.740 0.001 0.000 0.249 559 N C 0.465 175.950 175.510 -0.042 0.000 1.033 559 N CA -0.792 52.242 53.050 -0.025 0.000 0.944 559 N CB 0.866 39.309 38.487 -0.074 0.000 1.113 559 N HN 0.494 nan 8.380 nan 0.000 0.502 560 Y N 3.530 123.736 120.300 -0.157 0.000 2.497 560 Y HA 0.074 4.625 4.550 0.002 0.000 0.292 560 Y C 0.238 176.015 175.900 -0.205 0.000 1.137 560 Y CA 0.602 58.625 58.100 -0.129 0.000 1.285 560 Y CB 0.362 38.773 38.460 -0.083 0.000 0.991 560 Y HN 0.298 nan 8.280 nan 0.000 0.556 561 V N 3.444 123.141 119.914 -0.361 0.000 2.405 561 V HA 0.061 4.181 4.120 0.001 0.000 0.264 561 V C 0.169 176.025 176.094 -0.398 0.000 1.048 561 V CA -0.559 61.445 62.300 -0.492 0.000 0.966 561 V CB 0.283 31.581 31.823 -0.875 0.000 1.015 561 V HN 0.068 nan 8.190 nan 0.000 0.477 562 L N 3.822 124.854 121.223 -0.318 0.000 2.395 562 L HA 0.365 4.705 4.340 0.001 0.000 0.269 562 L C 1.182 177.955 176.870 -0.161 0.000 1.133 562 L CA -0.524 54.184 54.840 -0.219 0.000 0.812 562 L CB 0.709 42.648 42.059 -0.201 0.000 1.125 562 L HN 0.520 nan 8.230 nan 0.000 0.452 563 D N 1.044 121.382 120.400 -0.103 0.000 2.178 563 D HA -0.034 4.606 4.640 0.001 0.000 0.202 563 D C 0.458 176.737 176.300 -0.035 0.000 0.974 563 D CA 1.341 55.310 54.000 -0.052 0.000 0.841 563 D CB 0.249 41.038 40.800 -0.019 0.000 0.953 563 D HN 0.442 nan 8.370 nan 0.000 0.478 564 R N -1.335 119.138 120.500 -0.045 0.000 2.837 564 R HA 0.477 4.817 4.340 0.001 0.000 0.271 564 R C 0.751 177.029 176.300 -0.037 0.000 0.993 564 R CA 0.098 56.180 56.100 -0.029 0.000 0.931 564 R CB 0.843 31.131 30.300 -0.020 0.000 1.206 564 R HN -0.119 nan 8.270 nan 0.000 0.474 565 D N 0.862 121.250 120.400 -0.021 0.000 2.178 565 D HA -0.180 4.460 4.640 0.001 0.000 0.202 565 D C 1.204 177.490 176.300 -0.024 0.000 0.974 565 D CA 1.635 55.624 54.000 -0.019 0.000 0.841 565 D CB -0.411 40.389 40.800 -0.001 0.000 0.953 565 D HN 0.746 nan 8.370 nan 0.000 0.478 566 D N 0.331 120.718 120.400 -0.022 0.000 2.183 566 D HA -0.085 4.555 4.640 0.001 0.000 0.203 566 D C 2.084 178.363 176.300 -0.035 0.000 0.969 566 D CA 0.367 54.353 54.000 -0.023 0.000 0.842 566 D CB -0.531 40.259 40.800 -0.016 0.000 0.957 566 D HN 0.500 nan 8.370 nan 0.000 0.484 567 L N 0.371 121.566 121.223 -0.046 0.000 1.994 567 L HA -0.139 4.201 4.340 0.001 0.000 0.208 567 L C 2.789 179.609 176.870 -0.084 0.000 1.071 567 L CA 0.846 55.647 54.840 -0.064 0.000 0.745 567 L CB -0.478 41.536 42.059 -0.074 0.000 0.892 567 L HN -0.044 nan 8.230 nan 0.000 0.431 568 V N -0.206 119.655 119.914 -0.089 0.000 2.370 568 V HA -0.303 3.817 4.120 0.001 0.000 0.252 568 V C 2.314 178.366 176.094 -0.070 0.000 1.068 568 V CA 1.925 64.165 62.300 -0.099 0.000 1.061 568 V CB -0.504 31.275 31.823 -0.074 0.000 0.656 568 V HN 0.395 nan 8.190 nan 0.000 0.455 569 E N -0.351 119.822 120.200 -0.046 0.000 2.482 569 E HA 0.060 4.410 4.350 0.001 0.000 0.196 569 E C 1.924 178.504 176.600 -0.034 0.000 1.047 569 E CA 0.770 57.154 56.400 -0.027 0.000 0.869 569 E CB -0.187 29.503 29.700 -0.016 0.000 0.836 569 E HN 0.591 nan 8.360 nan 0.000 0.520 570 A N -0.175 122.614 122.820 -0.051 0.000 2.132 570 A HA 0.042 4.362 4.320 0.001 0.000 0.213 570 A C 1.183 178.725 177.584 -0.070 0.000 1.154 570 A CA -0.054 51.952 52.037 -0.052 0.000 0.753 570 A CB -0.118 18.851 19.000 -0.052 0.000 0.826 570 A HN 0.155 nan 8.150 nan 0.000 0.469 571 Q N 1.822 121.562 119.800 -0.100 0.000 2.289 571 Q HA 0.303 4.643 4.340 0.001 0.000 0.273 571 Q C 0.183 176.126 176.000 -0.095 0.000 1.029 571 Q CA 0.737 56.450 55.803 -0.150 0.000 0.896 571 Q CB 0.274 28.867 28.738 -0.241 0.000 1.182 571 Q HN 0.489 nan 8.270 nan 0.000 0.385 572 T N 2.302 116.810 114.554 -0.076 0.000 2.952 572 T HA 0.733 5.084 4.350 0.001 0.000 0.286 572 T C -2.467 172.257 174.700 0.040 0.000 1.024 572 T CA -2.358 59.728 62.100 -0.022 0.000 1.029 572 T CB 1.334 70.192 68.868 -0.016 0.000 1.094 572 T HN 0.427 nan 8.240 nan 0.000 0.515 573 P HA 0.342 nan 4.420 nan 0.000 0.271 573 P C -0.051 177.305 177.300 0.093 0.000 1.216 573 P CA -0.196 62.963 63.100 0.098 0.000 0.776 573 P CB 0.607 32.310 31.700 0.005 0.000 0.881 574 E N 0.368 120.629 120.200 0.101 0.000 2.653 574 E HA 0.098 4.448 4.350 0.001 0.000 0.218 574 E C -0.447 175.847 176.600 -0.511 0.000 0.911 574 E CA 0.097 56.367 56.400 -0.217 0.000 1.355 574 E CB 0.337 29.857 29.700 -0.301 0.000 1.314 574 E HN 0.437 nan 8.360 nan 0.000 0.686 575 Y N 0.154 120.416 120.300 -0.063 0.000 2.570 575 Y HA 0.275 4.825 4.550 -0.000 0.000 0.345 575 Y C 0.809 176.683 175.900 -0.043 0.000 1.014 575 Y CA -0.880 57.172 58.100 -0.080 0.000 1.063 575 Y CB 1.394 39.760 38.460 -0.157 0.000 1.272 575 Y HN -0.191 nan 8.280 nan 0.000 0.477 576 D N 0.155 120.638 120.400 0.138 0.000 2.380 576 D HA 0.143 4.784 4.640 0.001 0.000 0.212 576 D C -0.565 175.766 176.300 0.051 0.000 1.021 576 D CA 0.935 54.974 54.000 0.065 0.000 0.884 576 D CB 1.056 41.877 40.800 0.035 0.000 1.001 576 D HN 0.114 nan 8.370 nan 0.000 0.506 577 V N 1.373 121.326 119.914 0.065 0.000 2.733 577 V HA 0.340 4.461 4.120 0.001 0.000 0.306 577 V C -0.421 175.674 176.094 0.001 0.000 1.084 577 V CA -0.857 61.442 62.300 -0.001 0.000 0.905 577 V CB 2.940 34.705 31.823 -0.098 0.000 1.010 577 V HN -0.272 nan 8.190 nan 0.000 0.424 578 V N 5.462 125.374 119.914 -0.003 0.000 2.487 578 V HA 0.491 4.612 4.120 0.001 0.000 0.298 578 V C -0.300 175.794 176.094 -0.001 0.000 1.028 578 V CA -0.547 61.718 62.300 -0.057 0.000 0.860 578 V CB 1.908 33.708 31.823 -0.039 0.000 0.991 578 V HN 0.652 nan 8.190 nan 0.000 0.427 579 L N 4.333 125.554 121.223 -0.005 0.000 2.264 579 L HA 0.450 4.790 4.340 0.001 0.000 0.289 579 L C -0.162 176.717 176.870 0.015 0.000 1.044 579 L CA -0.128 54.746 54.840 0.056 0.000 0.807 579 L CB 1.235 43.355 42.059 0.101 0.000 1.192 579 L HN 0.737 nan 8.230 nan 0.000 0.425 580 C N 6.289 125.623 119.300 0.057 0.000 2.816 580 C HA 0.508 4.969 4.460 0.001 0.000 0.255 580 C C -0.552 174.506 174.990 0.113 0.000 1.141 580 C CA -0.486 58.571 59.018 0.064 0.000 1.554 580 C CB -0.515 27.271 27.740 0.077 0.000 1.778 580 C HN 0.552 nan 8.230 nan 0.000 0.429 581 L N 4.068 125.356 121.223 0.110 0.000 2.287 581 L HA 0.488 4.829 4.340 0.001 0.000 0.287 581 L C 1.137 178.093 176.870 0.143 0.000 1.022 581 L CA 0.674 55.592 54.840 0.130 0.000 0.814 581 L CB 1.322 43.448 42.059 0.113 0.000 1.217 581 L HN 0.740 nan 8.230 nan 0.000 0.420 582 S N 2.182 117.981 115.700 0.165 0.000 3.641 582 S HA -0.201 4.270 4.470 0.001 0.000 0.346 582 S C 0.840 175.589 174.600 0.249 0.000 1.074 582 S CA 1.117 59.429 58.200 0.187 0.000 1.026 582 S CB -1.048 62.261 63.200 0.182 0.000 0.908 582 S HN 0.644 nan 8.310 nan 0.000 0.479 583 L N 0.564 121.916 121.223 0.215 0.000 2.653 583 L HA 0.175 4.516 4.340 0.001 0.000 0.230 583 L C 2.261 179.250 176.870 0.200 0.000 1.055 583 L CA 1.710 56.700 54.840 0.250 0.000 0.880 583 L CB -0.616 41.540 42.059 0.161 0.000 1.195 583 L HN 0.481 nan 8.230 nan 0.000 0.492 584 T N -2.240 112.397 114.554 0.140 0.000 2.699 584 T HA -0.300 4.050 4.350 0.001 0.000 0.268 584 T C 1.919 176.675 174.700 0.094 0.000 1.036 584 T CA 1.957 64.109 62.100 0.086 0.000 1.147 584 T CB -0.466 68.503 68.868 0.169 0.000 0.862 584 T HN 0.326 nan 8.240 nan 0.000 0.446 585 K N 0.062 120.424 120.400 -0.065 0.000 2.002 585 K HA -0.088 4.232 4.320 0.001 0.000 0.209 585 K C 2.134 178.488 176.600 -0.410 0.000 1.048 585 K CA 1.526 57.506 56.287 -0.511 0.000 0.930 585 K CB -0.361 31.533 32.500 -1.011 0.000 0.714 585 K HN 0.579 nan 8.250 nan 0.000 0.438 586 W N 0.422 121.677 121.300 -0.075 0.000 2.374 586 W HA -0.156 4.504 4.660 -0.000 0.000 0.288 586 W C 1.954 178.540 176.519 0.111 0.000 1.218 586 W CA 0.204 57.534 57.345 -0.025 0.000 1.245 586 W CB -0.255 29.214 29.460 0.016 0.000 1.126 586 W HN -0.084 nan 8.180 nan 0.000 0.545 587 V N -0.852 119.305 119.914 0.406 0.000 2.407 587 V HA -0.277 3.843 4.120 0.001 0.000 0.245 587 V C 2.003 178.362 176.094 0.441 0.000 1.041 587 V CA 2.080 64.712 62.300 0.553 0.000 1.040 587 V CB -1.038 30.937 31.823 0.254 0.000 0.671 587 V HN 0.283 nan 8.190 nan 0.000 0.455 588 H N -0.168 118.991 119.070 0.149 0.000 2.319 588 H HA -0.182 4.375 4.556 0.001 0.000 0.299 588 H C 2.277 177.669 175.328 0.108 0.000 1.092 588 H CA 1.824 57.960 56.048 0.148 0.000 1.302 588 H CB 0.205 30.135 29.762 0.280 0.000 1.373 588 H HN 0.377 nan 8.280 nan 0.000 0.497 589 L N 0.056 121.348 121.223 0.115 0.000 2.072 589 L HA -0.099 4.241 4.340 0.001 0.000 0.205 589 L C 2.025 178.838 176.870 -0.095 0.000 1.079 589 L CA 2.061 56.872 54.840 -0.048 0.000 0.752 589 L CB -1.124 40.831 42.059 -0.173 0.000 0.906 589 L HN 0.456 nan 8.230 nan 0.000 0.436 590 N N -1.967 116.625 118.700 -0.180 0.000 2.446 590 N HA -0.080 4.660 4.740 0.001 0.000 0.179 590 N C 1.128 176.162 175.510 -0.794 0.000 1.054 590 N CA 1.219 53.879 53.050 -0.651 0.000 0.905 590 N CB 0.173 37.929 38.487 -1.218 0.000 0.973 590 N HN 0.870 nan 8.380 nan 0.000 0.448 591 W N 0.454 121.792 121.300 0.063 0.000 2.079 591 W HA 0.277 4.938 4.660 0.002 0.000 0.285 591 W C 0.752 177.308 176.519 0.062 0.000 0.891 591 W CA -0.105 57.268 57.345 0.047 0.000 1.308 591 W CB 0.061 29.534 29.460 0.022 0.000 1.047 591 W HN -0.134 nan 8.180 nan 0.000 0.522 592 G N 2.107 111.068 108.800 0.268 0.000 2.804 592 G HA2 -0.326 3.635 3.960 0.001 0.000 0.230 592 G HA3 -0.326 3.635 3.960 0.001 0.000 0.230 592 G C 0.505 175.588 174.900 0.304 0.000 1.386 592 G CA 0.192 45.452 45.100 0.267 0.000 0.875 592 G HN 0.037 nan 8.290 nan 0.000 0.557 593 D N 0.434 121.002 120.400 0.280 0.000 2.158 593 D HA -0.007 4.633 4.640 0.001 0.000 0.197 593 D C 2.693 179.010 176.300 0.027 0.000 0.995 593 D CA 2.949 57.039 54.000 0.150 0.000 0.846 593 D CB -0.601 40.279 40.800 0.134 0.000 0.941 593 D HN 0.969 nan 8.370 nan 0.000 0.456 594 E N 0.662 120.903 120.200 0.068 0.000 2.031 594 E HA -0.089 4.261 4.350 0.001 0.000 0.193 594 E C 2.360 178.969 176.600 0.015 0.000 0.994 594 E CA 1.656 58.082 56.400 0.044 0.000 0.800 594 E CB -1.495 28.245 29.700 0.067 0.000 0.752 594 E HN 0.375 nan 8.360 nan 0.000 0.447 595 G N -0.012 108.826 108.800 0.062 0.000 2.422 595 G HA2 -0.026 3.935 3.960 0.001 0.000 0.218 595 G HA3 -0.026 3.935 3.960 0.001 0.000 0.218 595 G C 1.774 176.599 174.900 -0.126 0.000 1.146 595 G CA 1.157 46.262 45.100 0.009 0.000 0.769 595 G HN 0.453 nan 8.290 nan 0.000 0.547 596 L N 1.216 122.330 121.223 -0.182 0.000 2.072 596 L HA 0.170 4.511 4.340 0.001 0.000 0.205 596 L C 3.211 179.731 176.870 -0.584 0.000 1.079 596 L CA 2.644 57.178 54.840 -0.510 0.000 0.752 596 L CB -0.622 41.015 42.059 -0.705 0.000 0.906 596 L HN 0.265 nan 8.230 nan 0.000 0.436 597 K N 0.052 120.300 120.400 -0.255 0.000 2.147 597 K HA -0.084 4.236 4.320 0.001 0.000 0.205 597 K C 1.599 178.231 176.600 0.054 0.000 1.049 597 K CA 1.339 57.646 56.287 0.034 0.000 0.936 597 K CB -0.829 31.719 32.500 0.080 0.000 0.722 597 K HN 0.462 nan 8.250 nan 0.000 0.446 601 R N 2.020 122.692 120.500 0.286 0.000 2.081 601 R HA -0.039 4.301 4.340 0.001 0.000 0.235 601 R C 1.919 178.324 176.300 0.175 0.000 1.131 601 R CA 2.108 58.315 56.100 0.179 0.000 0.960 601 R CB -0.544 29.814 30.300 0.097 0.000 0.856 601 R HN 0.281 nan 8.270 nan 0.000 0.436 602 R N 0.061 120.625 120.500 0.108 0.000 2.073 602 R HA -0.080 4.261 4.340 0.001 0.000 0.234 602 R C 2.225 178.666 176.300 0.234 0.000 1.134 602 R CA 2.009 58.135 56.100 0.044 0.000 0.952 602 R CB -0.432 29.739 30.300 -0.214 0.000 0.850 602 R HN 0.310 nan 8.270 nan 0.000 0.433 603 I N 0.101 120.909 120.570 0.397 0.000 2.151 603 I HA -0.359 3.811 4.170 0.001 0.000 0.243 603 I C 2.276 178.604 176.117 0.352 0.000 1.080 603 I CA 1.707 63.283 61.300 0.460 0.000 1.339 603 I CB -0.525 37.743 38.000 0.447 0.000 1.039 603 I HN 0.304 nan 8.210 nan 0.000 0.409 604 Y N 1.856 122.258 120.300 0.170 0.000 2.128 604 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 604 Y C 2.712 178.578 175.900 -0.056 0.000 1.154 604 Y CA 1.704 59.728 58.100 -0.127 0.000 1.149 604 Y CB -0.245 38.025 38.460 -0.318 0.000 0.976 604 Y HN -0.016 nan 8.280 nan 0.000 0.505 605 R N -1.436 119.107 120.500 0.072 0.000 2.148 605 R HA -0.145 4.195 4.340 0.001 0.000 0.227 605 R C 2.012 178.330 176.300 0.030 0.000 1.103 605 R CA 1.369 57.469 56.100 -0.001 0.000 0.983 605 R CB -0.498 29.832 30.300 0.049 0.000 0.874 605 R HN 0.569 nan 8.270 nan 0.000 0.451 606 H N -0.279 118.816 119.070 0.042 0.000 2.502 606 H HA 0.132 4.689 4.556 0.002 0.000 0.283 606 H C 0.293 175.679 175.328 0.097 0.000 1.015 606 H CA -0.069 56.054 56.048 0.125 0.000 1.298 606 H CB 0.346 30.268 29.762 0.267 0.000 1.411 606 H HN -0.034 nan 8.280 nan 0.000 0.556 607 L N 1.889 123.181 121.223 0.115 0.000 2.395 607 L HA 0.223 4.564 4.340 0.001 0.000 0.269 607 L C 0.287 177.109 176.870 -0.079 0.000 1.133 607 L CA -0.199 54.654 54.840 0.021 0.000 0.812 607 L CB 1.310 43.359 42.059 -0.016 0.000 1.125 607 L HN 0.215 nan 8.230 nan 0.000 0.452 608 R N 2.595 123.074 120.500 -0.035 0.000 2.528 608 R HA 0.313 4.653 4.340 0.001 0.000 0.271 608 R C -2.309 173.948 176.300 -0.072 0.000 1.056 608 R CA -1.810 54.257 56.100 -0.055 0.000 1.117 608 R CB 0.159 30.442 30.300 -0.027 0.000 1.085 608 R HN 0.314 nan 8.270 nan 0.000 0.530 609 P HA -0.085 nan 4.420 nan 0.000 0.261 609 P C 0.498 177.793 177.300 -0.008 0.000 1.173 609 P CA 1.179 64.253 63.100 -0.044 0.000 0.760 609 P CB 0.417 32.101 31.700 -0.027 0.000 0.783 610 G N 1.805 110.618 108.800 0.023 0.000 2.176 610 G HA2 -0.166 3.794 3.960 0.001 0.000 0.253 610 G HA3 -0.166 3.794 3.960 0.001 0.000 0.253 610 G C 0.633 175.578 174.900 0.075 0.000 0.979 610 G CA -0.184 44.946 45.100 0.051 0.000 0.641 610 G HN 0.889 nan 8.290 nan 0.000 0.530 611 G N -0.003 108.833 108.800 0.060 0.000 2.606 611 G HA2 0.664 4.624 3.960 0.001 0.000 0.252 611 G HA3 0.664 4.624 3.960 0.001 0.000 0.252 611 G C 0.197 175.186 174.900 0.149 0.000 1.206 611 G CA 0.086 45.231 45.100 0.076 0.000 0.861 611 G HN 1.570 nan 8.290 nan 0.000 0.561 612 I N -1.537 119.100 120.570 0.112 0.000 2.828 612 I HA 0.776 4.947 4.170 0.001 0.000 0.302 612 I C -1.356 174.818 176.117 0.096 0.000 1.101 612 I CA -1.437 59.913 61.300 0.083 0.000 1.031 612 I CB 2.423 40.392 38.000 -0.053 0.000 1.231 612 I HN 0.443 nan 8.210 nan 0.000 0.427 613 L N 6.092 127.358 121.223 0.071 0.000 2.325 613 L HA 0.649 4.989 4.340 0.001 0.000 0.281 613 L C -1.190 175.705 176.870 0.042 0.000 1.004 613 L CA -0.432 54.434 54.840 0.044 0.000 0.823 613 L CB 1.767 43.793 42.059 -0.056 0.000 1.236 613 L HN 0.522 nan 8.230 nan 0.000 0.415 614 V N 6.266 126.217 119.914 0.063 0.000 2.364 614 V HA 0.437 4.557 4.120 0.001 0.000 0.272 614 V C -0.238 175.947 176.094 0.152 0.000 1.036 614 V CA -0.338 62.029 62.300 0.111 0.000 0.880 614 V CB 1.062 32.961 31.823 0.126 0.000 0.991 614 V HN 0.698 nan 8.190 nan 0.000 0.460 615 L N 4.494 125.857 121.223 0.233 0.000 2.356 615 L HA 0.572 4.912 4.340 0.001 0.000 0.277 615 L C -0.148 176.921 176.870 0.333 0.000 0.996 615 L CA 0.167 55.162 54.840 0.258 0.000 0.822 615 L CB 1.726 43.928 42.059 0.239 0.000 1.256 615 L HN 0.737 nan 8.230 nan 0.000 0.413 616 E N 6.575 126.934 120.200 0.266 0.000 2.795 616 E HA 0.393 4.743 4.350 0.001 0.000 0.226 616 E C -2.617 174.145 176.600 0.270 0.000 1.088 616 E CA -1.898 54.657 56.400 0.258 0.000 0.812 616 E CB 1.136 30.941 29.700 0.176 0.000 1.328 616 E HN 0.365 nan 8.360 nan 0.000 0.410 617 P HA 0.153 nan 4.420 nan 0.000 0.277 617 P C -0.872 176.602 177.300 0.290 0.000 1.240 617 P CA -0.398 62.925 63.100 0.371 0.000 0.798 617 P CB 0.812 32.820 31.700 0.513 0.000 0.979 618 Q N 2.619 122.567 119.800 0.247 0.000 2.293 618 Q HA 0.345 4.685 4.340 0.001 0.000 0.251 618 Q C -2.031 174.114 176.000 0.242 0.000 0.930 618 Q CA -1.300 54.600 55.803 0.162 0.000 0.893 618 Q CB -0.469 28.258 28.738 -0.018 0.000 1.215 618 Q HN 0.362 nan 8.270 nan 0.000 0.425 619 P HA -0.088 nan 4.420 nan 0.000 0.274 619 P C -0.117 177.346 177.300 0.272 0.000 1.231 619 P CA -0.412 62.805 63.100 0.195 0.000 0.790 619 P CB 0.475 32.260 31.700 0.141 0.000 0.951 620 W N 2.611 123.922 121.300 0.018 0.000 2.321 620 W HA -0.284 4.376 4.660 -0.000 0.000 0.306 620 W C 2.028 178.574 176.519 0.046 0.000 1.217 620 W CA 2.877 60.164 57.345 -0.096 0.000 1.257 620 W CB -1.218 28.089 29.460 -0.255 0.000 1.145 620 W HN 0.508 nan 8.180 nan 0.000 0.509 621 S N 0.977 116.833 115.700 0.261 0.000 2.399 621 S HA -0.344 4.126 4.470 0.001 0.000 0.235 621 S C 2.082 176.705 174.600 0.038 0.000 1.063 621 S CA 3.716 62.005 58.200 0.148 0.000 1.070 621 S CB -1.251 62.017 63.200 0.115 0.000 0.904 621 S HN 0.443 nan 8.310 nan 0.000 0.456 622 S N -0.298 115.421 115.700 0.032 0.000 2.382 622 S HA 0.037 4.508 4.470 0.001 0.000 0.228 622 S C 1.857 176.338 174.600 -0.198 0.000 1.027 622 S CA 1.576 59.730 58.200 -0.076 0.000 0.991 622 S CB -0.637 62.501 63.200 -0.104 0.000 0.823 622 S HN 0.595 nan 8.310 nan 0.000 0.469 623 Y N 1.925 121.960 120.300 -0.442 0.000 2.081 623 Y HA -0.076 4.474 4.550 0.000 0.000 0.280 623 Y C 2.865 178.480 175.900 -0.474 0.000 1.163 623 Y CA 0.823 58.565 58.100 -0.597 0.000 1.135 623 Y CB -1.026 36.820 38.460 -1.024 0.000 0.970 623 Y HN 0.300 nan 8.280 nan 0.000 0.498 624 G N 0.003 108.661 108.800 -0.236 0.000 2.529 624 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 624 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 624 G C 1.077 175.909 174.900 -0.114 0.000 1.177 624 G CA 1.187 46.192 45.100 -0.159 0.000 0.773 624 G HN 0.519 nan 8.290 nan 0.000 0.573 625 K N 0.122 120.466 120.400 -0.093 0.000 2.504 625 K HA 0.486 4.806 4.320 0.001 0.000 0.278 625 K C 1.128 177.683 176.600 -0.076 0.000 1.025 625 K CA 1.419 57.667 56.287 -0.065 0.000 1.093 625 K CB -1.357 31.110 32.500 -0.054 0.000 0.873 625 K HN 1.950 nan 8.250 nan 0.000 0.483 626 R N 0.088 120.565 120.500 -0.039 0.000 3.188 626 R HA -0.099 4.242 4.340 0.001 0.000 0.247 626 R C 1.210 177.479 176.300 -0.053 0.000 0.918 626 R CA 2.671 58.756 56.100 -0.026 0.000 0.629 626 R CB -2.946 27.355 30.300 0.003 0.000 1.087 626 R HN 2.248 nan 8.270 nan 0.000 0.462 627 K N -0.383 119.977 120.400 -0.068 0.000 2.551 627 K HA 0.558 4.878 4.320 0.001 0.000 0.204 627 K C 1.767 178.346 176.600 -0.034 0.000 1.033 627 K CA 1.445 57.678 56.287 -0.090 0.000 1.187 627 K CB -0.426 31.991 32.500 -0.139 0.000 0.900 627 K HN 1.844 nan 8.250 nan 0.000 0.499 628 T N -1.750 112.796 114.554 -0.013 0.000 3.288 628 T HA 0.521 4.871 4.350 0.001 0.000 0.293 628 T C 1.870 176.571 174.700 0.002 0.000 1.008 628 T CA 0.618 62.722 62.100 0.006 0.000 0.929 628 T CB -0.518 68.361 68.868 0.018 0.000 1.152 628 T HN 0.513 nan 8.240 nan 0.000 0.517 629 L N -0.176 121.046 121.223 -0.002 0.000 2.291 629 L HA 0.719 5.059 4.340 0.001 0.000 0.214 629 L C 1.412 178.275 176.870 -0.011 0.000 1.120 629 L CA 1.738 56.579 54.840 0.002 0.000 0.799 629 L CB -1.261 40.811 42.059 0.022 0.000 0.925 629 L HN 0.892 nan 8.230 nan 0.000 0.446 630 T N -4.139 110.404 114.554 -0.018 0.000 2.889 630 T HA 0.568 4.918 4.350 0.001 0.000 0.315 630 T C 0.730 175.418 174.700 -0.020 0.000 1.291 630 T CA 0.644 62.727 62.100 -0.028 0.000 1.028 630 T CB 0.431 69.267 68.868 -0.053 0.000 1.235 630 T HN 0.742 nan 8.240 nan 0.000 0.491 631 E N 0.620 120.811 120.200 -0.016 0.000 2.150 631 E HA 0.133 4.483 4.350 0.001 0.000 0.193 631 E C 2.332 178.926 176.600 -0.010 0.000 0.985 631 E CA 2.596 58.993 56.400 -0.005 0.000 0.814 631 E CB -1.633 28.065 29.700 -0.004 0.000 0.752 631 E HN 1.214 nan 8.360 nan 0.000 0.466 632 T N 0.392 114.926 114.554 -0.034 0.000 2.701 632 T HA 0.137 4.487 4.350 0.001 0.000 0.263 632 T C 2.458 177.123 174.700 -0.059 0.000 1.040 632 T CA 3.276 65.345 62.100 -0.052 0.000 1.147 632 T CB -0.844 67.967 68.868 -0.096 0.000 0.865 632 T HN 0.927 nan 8.240 nan 0.000 0.426 633 I N 0.679 121.204 120.570 -0.076 0.000 2.286 633 I HA 0.197 4.368 4.170 0.001 0.000 0.248 633 I C 2.891 178.979 176.117 -0.048 0.000 1.115 633 I CA 2.575 63.827 61.300 -0.079 0.000 1.392 633 I CB -2.231 35.721 38.000 -0.080 0.000 1.065 633 I HN 0.762 nan 8.210 nan 0.000 0.418 634 Y N 0.300 120.594 120.300 -0.010 0.000 2.145 634 Y HA -0.081 4.470 4.550 0.001 0.000 0.286 634 Y C 2.998 178.963 175.900 0.109 0.000 1.145 634 Y CA 3.550 61.679 58.100 0.049 0.000 1.148 634 Y CB -1.518 36.984 38.460 0.071 0.000 0.981 634 Y HN 0.656 nan 8.280 nan 0.000 0.507 635 K N 0.599 121.044 120.400 0.075 0.000 2.211 635 K HA -0.181 4.139 4.320 0.001 0.000 0.204 635 K C 1.735 178.388 176.600 0.087 0.000 1.047 635 K CA 1.661 58.002 56.287 0.091 0.000 0.935 635 K CB -0.960 31.569 32.500 0.048 0.000 0.728 635 K HN 0.738 nan 8.250 nan 0.000 0.452 636 N N -1.105 117.616 118.700 0.035 0.000 2.290 636 N HA -0.049 4.691 4.740 0.001 0.000 0.179 636 N C 2.206 177.694 175.510 -0.035 0.000 1.016 636 N CA 1.634 54.692 53.050 0.013 0.000 0.871 636 N CB -0.660 37.823 38.487 -0.007 0.000 0.987 636 N HN 0.594 nan 8.380 nan 0.000 0.431 637 Y N -0.101 120.135 120.300 -0.107 0.000 2.181 637 Y HA -0.232 4.319 4.550 0.001 0.000 0.284 637 Y C 2.044 177.778 175.900 -0.276 0.000 1.179 637 Y CA 1.781 59.712 58.100 -0.280 0.000 1.179 637 Y CB -1.420 36.796 38.460 -0.407 0.000 0.973 637 Y HN 0.108 nan 8.280 nan 0.000 0.519 638 Y N -0.658 119.659 120.300 0.029 0.000 2.503 638 Y HA 0.206 4.756 4.550 0.000 0.000 0.278 638 Y C 2.548 178.481 175.900 0.056 0.000 1.111 638 Y CA 0.993 59.129 58.100 0.060 0.000 1.270 638 Y CB -0.246 38.237 38.460 0.038 0.000 1.063 638 Y HN 0.338 nan 8.280 nan 0.000 0.548 639 R N 0.980 121.578 120.500 0.163 0.000 2.200 639 R HA 0.207 4.548 4.340 0.001 0.000 0.208 639 R C 0.734 177.094 176.300 0.100 0.000 1.033 639 R CA 0.455 56.625 56.100 0.116 0.000 1.000 639 R CB -1.403 28.952 30.300 0.093 0.000 0.906 639 R HN 0.303 nan 8.270 nan 0.000 0.462 640 I N 2.179 122.800 120.570 0.085 0.000 2.664 640 I HA 0.085 4.255 4.170 0.001 0.000 0.284 640 I C 1.574 177.768 176.117 0.129 0.000 1.154 640 I CA 0.889 62.243 61.300 0.090 0.000 1.402 640 I CB 1.402 39.354 38.000 -0.081 0.000 1.395 640 I HN 0.568 nan 8.210 nan 0.000 0.545 641 Q N 6.692 126.562 119.800 0.117 0.000 2.171 641 Q HA 0.296 4.636 4.340 0.001 0.000 0.218 641 Q C -0.229 175.806 176.000 0.058 0.000 0.822 641 Q CA -0.163 55.674 55.803 0.057 0.000 0.987 641 Q CB 0.666 29.426 28.738 0.037 0.000 1.144 641 Q HN 0.574 nan 8.270 nan 0.000 0.494 642 L N 1.138 122.460 121.223 0.164 0.000 2.324 642 L HA 0.729 5.069 4.340 0.001 0.000 0.274 642 L C -0.002 177.046 176.870 0.298 0.000 1.012 642 L CA -0.787 54.166 54.840 0.189 0.000 0.859 642 L CB 1.006 43.176 42.059 0.185 0.000 1.224 642 L HN 0.180 nan 8.230 nan 0.000 0.429 643 K N 5.160 125.582 120.400 0.037 0.000 2.154 643 K HA 0.518 4.839 4.320 0.001 0.000 0.264 643 K C -2.154 174.139 176.600 -0.511 0.000 1.008 643 K CA -0.972 55.261 56.287 -0.089 0.000 0.937 643 K CB -0.591 31.738 32.500 -0.285 0.000 1.002 643 K HN 0.554 nan 8.250 nan 0.000 0.469 644 P HA -0.226 nan 4.420 nan 0.000 0.217 644 P C 1.642 178.429 177.300 -0.855 0.000 1.151 644 P CA 2.206 64.402 63.100 -1.506 0.000 0.849 644 P CB 0.109 31.558 31.700 -0.419 0.000 0.787 645 E N -0.800 119.157 120.200 -0.405 0.000 2.273 645 E HA -0.243 4.107 4.350 0.001 0.000 0.198 645 E C 1.986 178.478 176.600 -0.181 0.000 1.002 645 E CA 2.073 58.344 56.400 -0.216 0.000 0.828 645 E CB -1.822 27.786 29.700 -0.152 0.000 0.747 645 E HN 0.472 nan 8.360 nan 0.000 0.491 646 Q N -1.272 118.404 119.800 -0.207 0.000 2.319 646 Q HA 0.431 4.771 4.340 0.001 0.000 0.209 646 Q C 1.885 177.944 176.000 0.099 0.000 0.884 646 Q CA 0.410 56.189 55.803 -0.040 0.000 0.938 646 Q CB -0.447 28.292 28.738 0.002 0.000 1.098 646 Q HN 0.592 nan 8.270 nan 0.000 0.517 647 F N 2.195 122.117 119.950 -0.046 0.000 2.091 647 F HA -0.243 4.284 4.527 0.001 0.000 0.299 647 F C 2.776 178.412 175.800 -0.273 0.000 1.103 647 F CA 1.841 59.765 58.000 -0.127 0.000 1.228 647 F CB -1.135 37.771 39.000 -0.157 0.000 0.984 647 F HN 0.427 nan 8.300 nan 0.000 0.477 648 S N -0.337 115.296 115.700 -0.113 0.000 2.370 648 S HA -0.200 4.270 4.470 0.001 0.000 0.226 648 S C 2.381 176.876 174.600 -0.176 0.000 1.033 648 S CA 1.400 59.410 58.200 -0.317 0.000 1.011 648 S CB -1.320 61.414 63.200 -0.776 0.000 0.852 648 S HN 0.439 nan 8.310 nan 0.000 0.457 649 S N 0.750 116.422 115.700 -0.048 0.000 2.383 649 S HA -0.043 4.427 4.470 0.001 0.000 0.227 649 S C 1.786 176.432 174.600 0.076 0.000 1.026 649 S CA 1.363 59.591 58.200 0.047 0.000 0.981 649 S CB -0.816 62.426 63.200 0.071 0.000 0.818 649 S HN 0.566 nan 8.310 nan 0.000 0.472 650 Y N 1.393 121.677 120.300 -0.026 0.000 2.263 650 Y HA 0.158 4.708 4.550 0.001 0.000 0.292 650 Y C 1.823 177.673 175.900 -0.082 0.000 1.130 650 Y CA 0.811 58.900 58.100 -0.018 0.000 1.179 650 Y CB -0.252 38.234 38.460 0.044 0.000 0.998 650 Y HN 0.252 nan 8.280 nan 0.000 0.532 651 L N -0.333 120.732 121.223 -0.263 0.000 2.275 651 L HA -0.129 4.212 4.340 0.001 0.000 0.215 651 L C 1.757 178.578 176.870 -0.082 0.000 1.119 651 L CA 1.703 56.311 54.840 -0.387 0.000 0.790 651 L CB -0.509 41.009 42.059 -0.903 0.000 0.919 651 L HN 0.329 nan 8.230 nan 0.000 0.443 652 T N -4.426 110.120 114.554 -0.013 0.000 3.145 652 T HA 0.152 4.502 4.350 0.001 0.000 0.255 652 T C 0.692 175.385 174.700 -0.011 0.000 1.039 652 T CA -0.074 62.087 62.100 0.102 0.000 0.928 652 T CB -0.110 68.889 68.868 0.218 0.000 1.029 652 T HN 0.225 nan 8.240 nan 0.000 0.554 653 S N 1.178 116.796 115.700 -0.137 0.000 2.672 653 S HA 0.454 4.924 4.470 0.001 0.000 0.276 653 S C -2.003 172.475 174.600 -0.204 0.000 1.207 653 S CA -1.372 56.741 58.200 -0.145 0.000 1.002 653 S CB 1.465 64.572 63.200 -0.156 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 0.584 177.768 177.300 -0.193 0.000 1.144 654 P CA 1.104 64.116 63.100 -0.147 0.000 0.800 654 P CB -0.052 31.601 31.700 -0.079 0.000 0.772 655 D N -1.192 119.077 120.400 -0.218 0.000 2.144 655 D HA -0.077 4.563 4.640 0.001 0.000 0.200 655 D C 1.822 177.948 176.300 -0.290 0.000 0.978 655 D CA 1.158 55.035 54.000 -0.206 0.000 0.833 655 D CB -0.113 40.589 40.800 -0.163 0.000 0.961 655 D HN 0.099 nan 8.370 nan 0.000 0.470 656 V N -1.038 118.608 119.914 -0.447 0.000 2.635 656 V HA 0.351 4.471 4.120 0.001 0.000 0.233 656 V C 1.867 177.483 176.094 -0.797 0.000 1.097 656 V CA 1.288 63.324 62.300 -0.440 0.000 1.134 656 V CB 0.537 32.153 31.823 -0.345 0.000 0.841 656 V HN 0.361 nan 8.190 nan 0.000 0.496 657 G N -0.930 107.441 108.800 -0.716 0.000 2.551 657 G HA2 -0.148 3.812 3.960 0.001 0.000 0.186 657 G HA3 -0.148 3.812 3.960 0.001 0.000 0.186 657 G C 0.011 174.623 174.900 -0.480 0.000 1.002 657 G CA -0.419 44.137 45.100 -0.907 0.000 0.723 657 G HN 0.232 nan 8.290 nan 0.000 0.481 658 F N 2.340 122.181 119.950 -0.180 0.000 2.612 658 F HA 0.415 4.945 4.527 0.004 0.000 0.389 658 F C 1.990 177.885 175.800 0.159 0.000 1.055 658 F CA 1.298 59.404 58.000 0.176 0.000 1.232 658 F CB 0.882 40.031 39.000 0.248 0.000 1.044 658 F HN 0.269 nan 8.300 nan 0.000 0.560 659 S N 2.042 117.959 115.700 0.361 0.000 2.428 659 S HA 0.350 4.820 4.470 0.001 0.000 0.230 659 S C 1.067 175.813 174.600 0.242 0.000 1.014 659 S CA 1.230 59.572 58.200 0.235 0.000 0.957 659 S CB -0.347 62.964 63.200 0.184 0.000 0.784 659 S HN 0.872 nan 8.310 nan 0.000 0.499 660 S N -1.211 114.695 115.700 0.344 0.000 2.611 660 S HA 0.713 5.184 4.470 0.001 0.000 0.268 660 S C -0.769 174.046 174.600 0.359 0.000 1.156 660 S CA -0.339 58.030 58.200 0.280 0.000 0.817 660 S CB 0.523 63.815 63.200 0.153 0.000 1.122 660 S HN 1.276 nan 8.310 nan 0.000 0.466 661 Y N -2.460 117.849 120.300 0.015 0.000 2.705 661 Y HA 0.905 5.455 4.550 -0.000 0.000 0.332 661 Y C -0.607 175.194 175.900 -0.166 0.000 1.221 661 Y CA -0.171 57.748 58.100 -0.302 0.000 1.059 661 Y CB 0.379 38.244 38.460 -0.992 0.000 1.298 661 Y HN 1.363 nan 8.280 nan 0.000 0.459 662 E N 1.250 121.307 120.200 -0.238 0.000 2.388 662 E HA 0.580 4.930 4.350 0.001 0.000 0.280 662 E C -2.454 174.167 176.600 0.034 0.000 1.019 662 E CA -0.690 55.596 56.400 -0.190 0.000 0.806 662 E CB 1.937 31.595 29.700 -0.069 0.000 1.246 662 E HN 1.030 nan 8.360 nan 0.000 0.443 663 L N 1.079 122.320 121.223 0.029 0.000 2.456 663 L HA 0.759 5.100 4.340 0.001 0.000 0.257 663 L C 0.020 176.841 176.870 -0.081 0.000 1.162 663 L CA -0.124 54.693 54.840 -0.039 0.000 0.808 663 L CB 1.608 43.640 42.059 -0.045 0.000 1.136 663 L HN 0.625 nan 8.230 nan 0.000 0.466 677 P HA 0.568 nan 4.420 nan 0.000 0.272 677 P C -0.736 176.451 177.300 -0.189 0.000 1.223 677 P CA -0.253 62.772 63.100 -0.125 0.000 0.784 677 P CB 1.135 32.748 31.700 -0.147 0.000 0.923 678 V N 2.418 122.126 119.914 -0.343 0.000 2.604 678 V HA 0.392 4.513 4.120 0.001 0.000 0.305 678 V C -0.763 175.108 176.094 -0.372 0.000 1.043 678 V CA -0.532 61.651 62.300 -0.196 0.000 0.888 678 V CB 1.349 33.155 31.823 -0.030 0.000 0.995 678 V HN 0.458 nan 8.190 nan 0.000 0.429 679 Y N 2.498 122.864 120.300 0.111 0.000 2.536 679 Y HA 0.823 5.374 4.550 0.001 0.000 0.347 679 Y C 0.229 176.124 175.900 -0.009 0.000 1.000 679 Y CA -0.907 57.221 58.100 0.047 0.000 1.051 679 Y CB 1.951 40.461 38.460 0.083 0.000 1.259 679 Y HN 0.670 nan 8.280 nan 0.000 0.468 680 L N 1.873 123.083 121.223 -0.022 0.000 2.322 680 L HA 0.847 5.188 4.340 0.001 0.000 0.281 680 L C -1.554 175.026 176.870 -0.483 0.000 1.014 680 L CA -1.067 53.666 54.840 -0.178 0.000 0.815 680 L CB 0.362 42.294 42.059 -0.212 0.000 1.247 680 L HN 0.619 nan 8.230 nan 0.000 0.421 681 F N 2.099 121.810 119.950 -0.399 0.000 2.467 681 F HA 0.696 5.223 4.527 0.000 0.000 0.336 681 F C 0.581 176.223 175.800 -0.264 0.000 1.123 681 F CA -0.624 57.109 58.000 -0.445 0.000 0.964 681 F CB 1.517 39.900 39.000 -1.028 0.000 1.136 681 F HN 0.588 nan 8.300 nan 0.000 0.447 682 H N 2.194 121.508 119.070 0.406 0.000 2.458 682 H HA 0.319 4.875 4.556 -0.000 0.000 0.330 682 H C -0.621 175.022 175.328 0.524 0.000 1.111 682 H CA -0.860 55.423 56.048 0.391 0.000 1.245 682 H CB 2.280 32.156 29.762 0.190 0.000 1.456 682 H HN 0.488 nan 8.280 nan 0.000 0.488 683 K N 1.706 122.368 120.400 0.436 0.000 2.185 683 K HA 0.497 4.818 4.320 0.001 0.000 0.269 683 K C -0.308 176.382 176.600 0.149 0.000 0.987 683 K CA -0.704 55.706 56.287 0.205 0.000 0.865 683 K CB 1.043 33.497 32.500 -0.077 0.000 1.090 683 K HN 0.723 nan 8.250 nan 0.000 0.450 684 A N 2.655 125.555 122.820 0.133 0.000 2.531 684 A HA 0.368 4.689 4.320 0.001 0.000 0.236 684 A C 0.443 178.056 177.584 0.048 0.000 1.062 684 A CA 0.219 52.310 52.037 0.090 0.000 0.760 684 A CB 0.154 19.204 19.000 0.082 0.000 0.995 684 A HN 0.982 nan 8.150 nan 0.000 0.501 685 R N 0.000 120.522 120.500 0.036 0.000 2.786 685 R HA 0.000 4.340 4.340 0.001 0.000 0.208 685 R CA 0.000 56.111 56.100 0.019 0.000 0.921 685 R CB 0.000 30.309 30.300 0.014 0.000 0.687 685 R HN 0.000 nan 8.270 nan 0.000 0.535