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 3aag_1_A DATA FIRST_RESID 436 DATA SEQUENCE NEASLLNQLX NIANREDYVV TWWDYGYPVR YYSDVXTLVD GGXHLGXDNF DATA SEQUENCE FPSFALSXDE QAAANXARLS VEYTEXSFYX XXXDILXSDI LQAXXXDYNQ DATA SEQUENCE SNVDLFLASL SXPDFXIDTP XTRDIYLYXP ARXSLIFSTV ASFSFINXXX DATA SEQUENCE XXXXXPFTFS TAYPLDVXNG EIYLSNGVVL SDDFRSFXIG DNVVSVNSIV DATA SEQUENCE EINSIXQGEY XITPIDDXAQ FYIFYLXDSA IPYAQFILXD XTXFNSAYVQ DATA SEQUENCE XFFLGNYDXN LFDLVINSRD AXVFXLXI 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 436 N HA 0.000 nan 4.740 nan 0.000 0.220 436 N C 0.000 175.446 175.510 -0.107 0.000 1.280 436 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 436 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 437 E N 2.599 122.733 120.200 -0.110 0.000 2.031 437 E HA -0.140 4.209 4.350 -0.002 0.000 0.193 437 E C 1.653 178.058 176.600 -0.324 0.000 0.994 437 E CA 1.743 58.065 56.400 -0.129 0.000 0.800 437 E CB 0.081 29.751 29.700 -0.051 0.000 0.752 437 E HN 0.663 nan 8.360 nan 0.000 0.447 438 A N 0.675 123.169 122.820 -0.543 0.000 1.927 438 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 438 A C 2.332 179.603 177.584 -0.522 0.000 1.185 438 A CA 2.313 53.737 52.037 -1.020 0.000 0.639 438 A CB -0.696 17.838 19.000 -0.777 0.000 0.820 438 A HN 0.307 nan 8.150 nan 0.000 0.451 439 S N -0.453 115.074 115.700 -0.289 0.000 2.356 439 S HA -0.130 4.338 4.470 -0.002 0.000 0.223 439 S C 1.918 176.428 174.600 -0.150 0.000 1.032 439 S CA 1.343 59.439 58.200 -0.174 0.000 1.005 439 S CB -0.581 62.549 63.200 -0.117 0.000 0.867 439 S HN 0.578 nan 8.310 nan 0.000 0.449 440 L N 1.188 122.326 121.223 -0.142 0.000 2.056 440 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 440 L C 1.948 178.741 176.870 -0.127 0.000 1.078 440 L CA 1.337 56.117 54.840 -0.100 0.000 0.749 440 L CB -0.203 41.829 42.059 -0.046 0.000 0.901 440 L HN 0.265 nan 8.230 nan 0.000 0.433 441 L N -0.193 120.921 121.223 -0.181 0.000 2.313 441 L HA -0.126 4.213 4.340 -0.002 0.000 0.214 441 L C 2.294 179.108 176.870 -0.093 0.000 1.119 441 L CA 0.777 55.520 54.840 -0.161 0.000 0.809 441 L CB -0.694 41.300 42.059 -0.109 0.000 0.933 441 L HN 0.463 nan 8.230 nan 0.000 0.449 442 N N 0.359 118.990 118.700 -0.116 0.000 2.270 442 N HA -0.218 4.521 4.740 -0.002 0.000 0.181 442 N C 1.847 177.313 175.510 -0.073 0.000 1.016 442 N CA 0.859 53.868 53.050 -0.068 0.000 0.870 442 N CB 0.212 38.654 38.487 -0.075 0.000 0.979 442 N HN 0.414 nan 8.380 nan 0.000 0.431 443 Q N 0.420 120.168 119.800 -0.086 0.000 2.124 443 Q HA -0.023 4.315 4.340 -0.002 0.000 0.202 443 Q C 1.248 177.191 176.000 -0.094 0.000 0.977 443 Q CA 0.575 56.332 55.803 -0.076 0.000 0.850 443 Q CB 0.144 28.840 28.738 -0.071 0.000 0.901 443 Q HN 0.371 nan 8.270 nan 0.000 0.429 447 I N 1.828 122.366 120.570 -0.054 0.000 2.252 447 I HA -0.034 4.134 4.170 -0.002 0.000 0.245 447 I C 1.357 177.474 176.117 -0.000 0.000 1.102 447 I CA 1.234 62.521 61.300 -0.023 0.000 1.385 447 I CB -0.011 37.968 38.000 -0.035 0.000 1.064 447 I HN 0.169 nan 8.210 nan 0.000 0.414 448 A N -0.028 122.734 122.820 -0.097 0.000 2.420 448 A HA 0.567 4.886 4.320 -0.002 0.000 0.291 448 A C -0.397 177.191 177.584 0.006 0.000 1.228 448 A CA -0.505 51.500 52.037 -0.054 0.000 0.933 448 A CB 0.549 19.294 19.000 -0.425 0.000 1.428 448 A HN 0.144 nan 8.150 nan 0.000 0.493 449 N N -0.987 117.750 118.700 0.062 0.000 2.328 449 N HA 0.358 5.097 4.740 -0.002 0.000 0.299 449 N C 0.540 176.074 175.510 0.039 0.000 1.179 449 N CA -0.767 52.316 53.050 0.055 0.000 0.793 449 N CB 1.439 39.979 38.487 0.088 0.000 1.366 449 N HN 0.435 nan 8.380 nan 0.000 0.493 450 R N 0.897 121.409 120.500 0.020 0.000 2.159 450 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 450 R C 1.261 177.575 176.300 0.025 0.000 1.131 450 R CA 1.157 57.260 56.100 0.005 0.000 0.982 450 R CB -0.356 29.943 30.300 -0.001 0.000 0.868 450 R HN 0.774 nan 8.270 nan 0.000 0.453 451 E N 0.424 120.664 120.200 0.066 0.000 2.385 451 E HA -0.009 4.339 4.350 -0.002 0.000 0.194 451 E C -0.336 176.369 176.600 0.175 0.000 1.013 451 E CA -0.123 56.342 56.400 0.108 0.000 0.866 451 E CB 0.042 29.811 29.700 0.115 0.000 0.832 451 E HN 0.045 nan 8.360 nan 0.000 0.500 452 D N 0.591 121.096 120.400 0.176 0.000 2.368 452 D HA 0.062 4.700 4.640 -0.002 0.000 0.240 452 D C -0.796 175.674 176.300 0.285 0.000 1.169 452 D CA 0.284 54.454 54.000 0.284 0.000 0.906 452 D CB 0.384 41.395 40.800 0.351 0.000 1.187 452 D HN 0.051 nan 8.370 nan 0.000 0.435 453 Y N -0.340 120.064 120.300 0.174 0.000 2.387 453 Y HA 0.363 4.912 4.550 -0.002 0.000 0.330 453 Y C 0.300 176.333 175.900 0.222 0.000 1.133 453 Y CA -0.808 57.385 58.100 0.156 0.000 1.152 453 Y CB 1.439 39.972 38.460 0.122 0.000 1.215 453 Y HN -0.040 nan 8.280 nan 0.000 0.466 454 V N 4.222 124.296 119.914 0.267 0.000 2.370 454 V HA 0.311 4.429 4.120 -0.002 0.000 0.283 454 V C -0.602 175.661 176.094 0.282 0.000 1.023 454 V CA -0.945 61.517 62.300 0.271 0.000 0.857 454 V CB 1.367 33.274 31.823 0.139 0.000 0.985 454 V HN 0.490 nan 8.190 nan 0.000 0.443 455 V N 5.209 125.307 119.914 0.307 0.000 2.461 455 V HA 0.661 4.779 4.120 -0.002 0.000 0.275 455 V C 0.346 176.609 176.094 0.282 0.000 1.047 455 V CA 0.438 62.906 62.300 0.279 0.000 0.955 455 V CB 1.215 33.190 31.823 0.254 0.000 0.988 455 V HN 1.038 nan 8.190 nan 0.000 0.471 456 T N 3.860 118.584 114.554 0.284 0.000 2.686 456 T HA 0.207 4.556 4.350 -0.002 0.000 0.308 456 T C -1.664 173.249 174.700 0.354 0.000 1.667 456 T CA -0.578 61.723 62.100 0.336 0.000 0.987 456 T CB 0.877 70.010 68.868 0.441 0.000 1.652 456 T HN 0.687 nan 8.240 nan 0.000 0.496 457 W N 3.277 124.635 121.300 0.096 0.000 2.150 457 W HA 0.223 4.882 4.660 -0.001 0.000 0.341 457 W C 1.486 177.862 176.519 -0.238 0.000 1.276 457 W CA -0.593 56.678 57.345 -0.124 0.000 1.238 457 W CB 0.524 29.795 29.460 -0.316 0.000 1.128 457 W HN 0.837 nan 8.180 nan 0.000 0.581 458 W N 2.576 123.288 121.300 -0.980 0.000 2.465 458 W HA -0.134 4.525 4.660 -0.003 0.000 0.268 458 W C 0.779 176.922 176.519 -0.626 0.000 1.242 458 W CA 0.976 57.873 57.345 -0.746 0.000 1.248 458 W CB -0.878 28.068 29.460 -0.857 0.000 1.118 458 W HN 0.260 nan 8.180 nan 0.000 0.587 459 D N 0.807 120.246 120.400 -1.601 0.000 2.311 459 D HA -0.172 4.467 4.640 -0.002 0.000 0.212 459 D C 0.974 176.893 176.300 -0.635 0.000 0.972 459 D CA 1.486 54.684 54.000 -1.337 0.000 0.887 459 D CB -0.496 39.475 40.800 -1.381 0.000 0.915 459 D HN 0.320 nan 8.370 nan 0.000 0.497 460 Y N -1.545 118.679 120.300 -0.126 0.000 2.481 460 Y HA 0.398 4.947 4.550 -0.002 0.000 0.247 460 Y C 2.215 178.119 175.900 0.007 0.000 1.151 460 Y CA -0.438 57.674 58.100 0.020 0.000 1.238 460 Y CB -0.367 38.186 38.460 0.154 0.000 1.179 460 Y HN -0.141 nan 8.280 nan 0.000 0.524 461 G N 0.300 109.105 108.800 0.009 0.000 2.529 461 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.219 461 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.219 461 G C 1.400 176.252 174.900 -0.079 0.000 1.177 461 G CA 1.374 46.427 45.100 -0.078 0.000 0.773 461 G HN 0.442 nan 8.290 nan 0.000 0.573 462 Y N 1.532 121.863 120.300 0.052 0.000 2.133 462 Y HA -0.034 4.515 4.550 -0.002 0.000 0.287 462 Y C 0.691 176.575 175.900 -0.028 0.000 1.134 462 Y CA 1.064 59.172 58.100 0.013 0.000 1.133 462 Y CB -0.936 37.526 38.460 0.003 0.000 0.987 462 Y HN 0.245 nan 8.280 nan 0.000 0.502 463 P HA -0.218 nan 4.420 nan 0.000 0.216 463 P C 1.732 179.048 177.300 0.026 0.000 1.157 463 P CA 1.850 64.956 63.100 0.011 0.000 0.880 463 P CB -0.090 31.727 31.700 0.195 0.000 0.791 464 V N -0.355 119.595 119.914 0.061 0.000 2.343 464 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 464 V C 2.465 178.557 176.094 -0.003 0.000 1.051 464 V CA 1.868 64.166 62.300 -0.004 0.000 1.036 464 V CB -1.031 30.759 31.823 -0.054 0.000 0.654 464 V HN 0.060 nan 8.190 nan 0.000 0.451 465 R N -1.441 119.066 120.500 0.011 0.000 2.115 465 R HA -0.164 4.174 4.340 -0.002 0.000 0.230 465 R C 2.284 178.580 176.300 -0.006 0.000 1.111 465 R CA 1.812 57.912 56.100 -0.000 0.000 0.976 465 R CB -0.398 29.919 30.300 0.029 0.000 0.870 465 R HN 0.643 nan 8.270 nan 0.000 0.445 466 Y N -0.252 119.967 120.300 -0.134 0.000 2.184 466 Y HA -0.188 4.360 4.550 -0.002 0.000 0.290 466 Y C 1.594 177.386 175.900 -0.179 0.000 1.129 466 Y CA 1.455 59.424 58.100 -0.219 0.000 1.144 466 Y CB -0.079 38.141 38.460 -0.400 0.000 0.995 466 Y HN 0.002 nan 8.280 nan 0.000 0.513 467 Y N -1.560 118.809 120.300 0.115 0.000 2.337 467 Y HA -0.122 4.427 4.550 -0.002 0.000 0.293 467 Y C 2.426 178.273 175.900 -0.088 0.000 1.123 467 Y CA 0.897 59.010 58.100 0.022 0.000 1.201 467 Y CB 0.057 38.536 38.460 0.030 0.000 1.011 467 Y HN 0.021 nan 8.280 nan 0.000 0.545 468 S N -1.717 114.006 115.700 0.038 0.000 2.497 468 S HA -0.034 4.435 4.470 -0.002 0.000 0.218 468 S C 0.079 174.632 174.600 -0.079 0.000 1.023 468 S CA 0.306 58.477 58.200 -0.049 0.000 0.913 468 S CB 0.108 63.251 63.200 -0.096 0.000 0.800 468 S HN 0.368 nan 8.310 nan 0.000 0.505 469 D N 1.442 121.790 120.400 -0.088 0.000 2.705 469 D HA -0.127 4.512 4.640 -0.002 0.000 0.240 469 D C -0.256 175.997 176.300 -0.079 0.000 1.137 469 D CA 0.789 54.732 54.000 -0.095 0.000 0.677 469 D CB -1.486 39.253 40.800 -0.101 0.000 1.049 469 D HN 0.365 nan 8.370 nan 0.000 0.427 473 L N 0.648 121.995 121.223 0.207 0.000 2.307 473 L HA 0.440 4.779 4.340 -0.002 0.000 0.211 473 L C 0.770 177.713 176.870 0.120 0.000 1.099 473 L CA 0.755 55.727 54.840 0.219 0.000 0.816 473 L CB 0.322 42.520 42.059 0.231 0.000 0.952 473 L HN 0.749 nan 8.230 nan 0.000 0.455 474 V N -3.508 116.438 119.914 0.054 0.000 3.226 474 V HA 0.786 4.905 4.120 -0.002 0.000 0.304 474 V C -2.009 174.038 176.094 -0.078 0.000 1.336 474 V CA -0.938 61.350 62.300 -0.020 0.000 1.066 474 V CB 2.064 33.859 31.823 -0.046 0.000 1.087 474 V HN 0.236 nan 8.190 nan 0.000 0.451 475 D N -1.405 118.930 120.400 -0.108 0.000 2.890 475 D HA 0.387 5.026 4.640 -0.002 0.000 0.306 475 D C 0.883 177.126 176.300 -0.095 0.000 1.280 475 D CA 0.033 53.897 54.000 -0.226 0.000 0.742 475 D CB 0.608 41.002 40.800 -0.675 0.000 1.266 475 D HN 1.095 nan 8.370 nan 0.000 0.433 476 G N -0.524 108.258 108.800 -0.031 0.000 2.545 476 G HA2 0.104 4.063 3.960 -0.002 0.000 0.222 476 G HA3 0.104 4.063 3.960 -0.002 0.000 0.222 476 G C 0.855 175.860 174.900 0.176 0.000 1.126 476 G CA 1.077 46.359 45.100 0.303 0.000 0.754 476 G HN 0.729 nan 8.290 nan 0.000 0.583 480 L N 1.072 122.073 121.223 -0.371 0.000 2.472 480 L HA 0.447 4.785 4.340 -0.002 0.000 0.260 480 L C 1.600 178.422 176.870 -0.080 0.000 1.209 480 L CA 0.070 54.786 54.840 -0.207 0.000 0.817 480 L CB 0.518 42.496 42.059 -0.136 0.000 1.106 480 L HN 0.764 nan 8.230 nan 0.000 0.479 484 N N 1.254 119.953 118.700 -0.002 0.000 2.289 484 N HA -0.092 4.647 4.740 -0.002 0.000 0.184 484 N C 1.648 177.290 175.510 0.219 0.000 1.016 484 N CA 0.553 53.571 53.050 -0.053 0.000 0.872 484 N CB -0.403 37.770 38.487 -0.523 0.000 0.973 484 N HN 0.208 nan 8.380 nan 0.000 0.433 485 F N 0.777 120.758 119.950 0.051 0.000 2.154 485 F HA -0.203 4.322 4.527 -0.003 0.000 0.301 485 F C 1.722 177.502 175.800 -0.033 0.000 1.087 485 F CA 1.426 59.402 58.000 -0.040 0.000 1.274 485 F CB -0.432 38.352 39.000 -0.359 0.000 1.009 485 F HN -0.072 nan 8.300 nan 0.000 0.485 486 F N 0.155 120.135 119.950 0.051 0.000 2.149 486 F HA 0.031 4.557 4.527 -0.002 0.000 0.294 486 F C -0.308 175.502 175.800 0.017 0.000 1.095 486 F CA 0.771 58.734 58.000 -0.062 0.000 1.276 486 F CB -2.068 36.977 39.000 0.075 0.000 1.023 486 F HN -0.049 nan 8.300 nan 0.000 0.480 487 P HA -0.196 nan 4.420 nan 0.000 0.215 487 P C 1.816 179.260 177.300 0.239 0.000 1.153 487 P CA 2.016 65.288 63.100 0.286 0.000 0.853 487 P CB -0.131 31.772 31.700 0.339 0.000 0.788 488 S N -1.670 114.181 115.700 0.253 0.000 2.368 488 S HA -0.195 4.273 4.470 -0.002 0.000 0.225 488 S C 1.874 176.427 174.600 -0.078 0.000 1.030 488 S CA 0.926 59.181 58.200 0.093 0.000 0.999 488 S CB -1.220 62.101 63.200 0.202 0.000 0.844 488 S HN -0.018 nan 8.310 nan 0.000 0.459 489 F N 2.361 122.120 119.950 -0.318 0.000 2.069 489 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 489 F C 2.296 177.976 175.800 -0.200 0.000 1.113 489 F CA 1.500 59.264 58.000 -0.393 0.000 1.214 489 F CB -0.701 37.886 39.000 -0.688 0.000 0.978 489 F HN 0.294 nan 8.300 nan 0.000 0.474 490 A N -0.538 122.353 122.820 0.119 0.000 2.258 490 A HA 0.104 4.422 4.320 -0.002 0.000 0.206 490 A C 1.718 179.315 177.584 0.022 0.000 1.222 490 A CA 0.739 52.836 52.037 0.099 0.000 0.822 490 A CB -0.795 18.313 19.000 0.180 0.000 0.804 490 A HN 0.552 nan 8.150 nan 0.000 0.483 491 L N -1.990 119.215 121.223 -0.029 0.000 2.803 491 L HA 0.180 4.518 4.340 -0.002 0.000 0.246 491 L C 0.611 177.499 176.870 0.029 0.000 1.100 491 L CA 0.078 54.919 54.840 0.002 0.000 0.919 491 L CB 0.473 42.548 42.059 0.026 0.000 1.285 491 L HN 0.220 nan 8.230 nan 0.000 0.522 495 E N -0.026 120.144 120.200 -0.050 0.000 2.065 495 E HA -0.350 3.999 4.350 -0.002 0.000 0.201 495 E C 1.640 178.313 176.600 0.123 0.000 1.016 495 E CA 2.272 58.693 56.400 0.036 0.000 0.818 495 E CB 0.130 29.862 29.700 0.053 0.000 0.749 495 E HN 0.377 nan 8.360 nan 0.000 0.453 496 Q N 0.525 120.358 119.800 0.055 0.000 2.084 496 Q HA -0.112 4.226 4.340 -0.002 0.000 0.202 496 Q C 1.855 177.849 176.000 -0.010 0.000 0.978 496 Q CA 2.164 57.984 55.803 0.027 0.000 0.844 496 Q CB -0.590 28.151 28.738 0.005 0.000 0.898 496 Q HN 0.340 nan 8.270 nan 0.000 0.426 497 A N 0.201 123.001 122.820 -0.033 0.000 1.933 497 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 497 A C 2.257 179.880 177.584 0.066 0.000 1.175 497 A CA 1.911 53.933 52.037 -0.026 0.000 0.628 497 A CB -1.034 17.924 19.000 -0.072 0.000 0.814 497 A HN 0.539 nan 8.150 nan 0.000 0.444 498 A N -0.419 122.429 122.820 0.046 0.000 1.930 498 A HA 0.325 4.643 4.320 -0.002 0.000 0.215 498 A C 2.453 180.151 177.584 0.189 0.000 1.176 498 A CA 1.550 53.658 52.037 0.119 0.000 0.632 498 A CB -0.866 18.171 19.000 0.062 0.000 0.819 498 A HN 0.967 nan 8.150 nan 0.000 0.445 499 A N 0.467 123.399 122.820 0.186 0.000 1.908 499 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 499 A C 1.317 178.884 177.584 -0.027 0.000 1.181 499 A CA 1.255 53.305 52.037 0.021 0.000 0.627 499 A CB -0.584 18.304 19.000 -0.187 0.000 0.818 499 A HN 0.549 nan 8.150 nan 0.000 0.445 503 R N 1.161 121.667 120.500 0.011 0.000 2.066 503 R HA 0.147 4.486 4.340 -0.002 0.000 0.232 503 R C 1.851 178.168 176.300 0.028 0.000 1.131 503 R CA 2.244 58.347 56.100 0.004 0.000 0.955 503 R CB -0.880 29.432 30.300 0.021 0.000 0.851 503 R HN 0.551 nan 8.270 nan 0.000 0.432 504 L N 0.242 121.499 121.223 0.057 0.000 2.005 504 L HA -0.161 4.177 4.340 -0.002 0.000 0.207 504 L C 2.471 179.368 176.870 0.045 0.000 1.072 504 L CA 1.889 56.806 54.840 0.128 0.000 0.744 504 L CB -0.819 41.273 42.059 0.055 0.000 0.895 504 L HN 0.396 nan 8.230 nan 0.000 0.433 505 S N -0.575 115.055 115.700 -0.116 0.000 2.368 505 S HA -0.149 4.319 4.470 -0.002 0.000 0.225 505 S C 1.935 176.338 174.600 -0.329 0.000 1.030 505 S CA 1.277 59.249 58.200 -0.381 0.000 0.999 505 S CB -0.906 62.059 63.200 -0.391 0.000 0.844 505 S HN 0.161 nan 8.310 nan 0.000 0.459 506 V N 2.440 122.191 119.914 -0.271 0.000 2.295 506 V HA -0.122 3.997 4.120 -0.002 0.000 0.246 506 V C 2.996 178.825 176.094 -0.441 0.000 1.049 506 V CA 2.078 64.079 62.300 -0.498 0.000 1.024 506 V CB -0.736 30.807 31.823 -0.466 0.000 0.648 506 V HN 0.460 nan 8.190 nan 0.000 0.447 507 E N -0.911 119.159 120.200 -0.217 0.000 2.150 507 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 507 E C 2.028 178.480 176.600 -0.246 0.000 0.985 507 E CA 1.342 57.632 56.400 -0.185 0.000 0.814 507 E CB -0.228 29.421 29.700 -0.085 0.000 0.752 507 E HN 0.749 nan 8.360 nan 0.000 0.466 508 Y N 0.596 120.740 120.300 -0.260 0.000 2.448 508 Y HA -0.025 4.524 4.550 -0.002 0.000 0.289 508 Y C 2.531 178.198 175.900 -0.388 0.000 1.114 508 Y CA 1.093 59.037 58.100 -0.260 0.000 1.235 508 Y CB -0.057 38.278 38.460 -0.208 0.000 1.045 508 Y HN -0.036 nan 8.280 nan 0.000 0.554 509 T N -0.375 113.984 114.554 -0.325 0.000 2.701 509 T HA -0.148 4.201 4.350 -0.002 0.000 0.263 509 T C 0.904 175.053 174.700 -0.919 0.000 1.040 509 T CA 0.941 62.746 62.100 -0.491 0.000 1.147 509 T CB -0.288 68.394 68.868 -0.310 0.000 0.865 509 T HN 0.146 nan 8.240 nan 0.000 0.426 513 F N 2.011 121.594 119.950 -0.611 0.000 2.764 513 F HA 0.595 5.121 4.527 -0.002 0.000 0.310 513 F C -0.275 175.317 175.800 -0.346 0.000 1.124 513 F CA -1.517 56.212 58.000 -0.451 0.000 1.252 513 F CB -0.344 38.446 39.000 -0.352 0.000 1.010 513 F HN 0.247 nan 8.300 nan 0.000 0.518 520 I N 0.965 121.548 120.570 0.021 0.000 2.163 520 I HA 0.013 4.182 4.170 -0.002 0.000 0.243 520 I C 1.311 177.445 176.117 0.028 0.000 1.085 520 I CA 0.806 62.118 61.300 0.020 0.000 1.347 520 I CB -0.546 37.464 38.000 0.017 0.000 1.044 520 I HN 0.392 nan 8.210 nan 0.000 0.408 524 D N 1.492 121.924 120.400 0.053 0.000 2.941 524 D HA -0.090 4.549 4.640 -0.002 0.000 0.196 524 D C 0.164 176.495 176.300 0.052 0.000 0.994 524 D CA 0.214 54.238 54.000 0.040 0.000 0.899 524 D CB -1.308 39.496 40.800 0.007 0.000 0.885 524 D HN 0.529 nan 8.370 nan 0.000 0.420 525 I N 0.560 121.196 120.570 0.111 0.000 2.876 525 I HA -0.112 4.057 4.170 -0.002 0.000 0.264 525 I C 2.309 178.453 176.117 0.045 0.000 1.204 525 I CA 0.193 61.540 61.300 0.078 0.000 1.485 525 I CB 0.049 38.062 38.000 0.022 0.000 1.103 525 I HN 0.279 nan 8.210 nan 0.000 0.446 526 L N 0.501 121.806 121.223 0.137 0.000 2.109 526 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 526 L C 2.401 179.182 176.870 -0.148 0.000 1.086 526 L CA 1.770 56.630 54.840 0.032 0.000 0.760 526 L CB -0.549 41.493 42.059 -0.029 0.000 0.910 526 L HN 0.121 nan 8.230 nan 0.000 0.437 527 Q N 0.626 120.362 119.800 -0.106 0.000 2.050 527 Q HA 0.049 4.388 4.340 -0.002 0.000 0.202 527 Q C 1.297 177.228 176.000 -0.114 0.000 0.980 527 Q CA 1.218 56.949 55.803 -0.119 0.000 0.840 527 Q CB -0.696 28.000 28.738 -0.069 0.000 0.898 527 Q HN 0.609 nan 8.270 nan 0.000 0.424 533 Y N 0.686 120.980 120.300 -0.010 0.000 2.767 533 Y HA 0.185 4.734 4.550 -0.002 0.000 0.254 533 Y C 0.096 176.003 175.900 0.012 0.000 1.133 533 Y CA -0.638 57.478 58.100 0.026 0.000 1.225 533 Y CB -0.056 38.490 38.460 0.143 0.000 1.312 533 Y HN -0.206 nan 8.280 nan 0.000 0.560 534 N N 0.985 119.734 118.700 0.082 0.000 2.701 534 N HA -0.227 4.512 4.740 -0.002 0.000 0.250 534 N C -0.813 174.738 175.510 0.067 0.000 1.046 534 N CA 0.574 53.652 53.050 0.048 0.000 0.733 534 N CB -0.499 38.006 38.487 0.030 0.000 0.973 534 N HN 0.366 nan 8.380 nan 0.000 0.541 535 Q N -0.175 119.665 119.800 0.066 0.000 2.314 535 Q HA 0.291 4.630 4.340 -0.002 0.000 0.259 535 Q C 0.686 176.691 176.000 0.007 0.000 0.951 535 Q CA -0.181 55.664 55.803 0.072 0.000 0.909 535 Q CB 1.556 30.385 28.738 0.153 0.000 1.236 535 Q HN 0.413 nan 8.270 nan 0.000 0.444 536 S N 0.940 116.655 115.700 0.025 0.000 2.503 536 S HA 0.009 4.478 4.470 -0.002 0.000 0.217 536 S C 0.597 175.202 174.600 0.008 0.000 0.999 536 S CA -0.124 58.079 58.200 0.005 0.000 0.914 536 S CB 0.295 63.502 63.200 0.011 0.000 0.782 536 S HN 0.571 nan 8.310 nan 0.000 0.520 537 N N 1.439 120.161 118.700 0.036 0.000 2.469 537 N HA 0.241 4.980 4.740 -0.002 0.000 0.253 537 N C 0.755 176.305 175.510 0.066 0.000 0.970 537 N CA -0.133 52.943 53.050 0.043 0.000 0.940 537 N CB 1.820 40.339 38.487 0.054 0.000 1.128 537 N HN -0.040 nan 8.380 nan 0.000 0.503 538 V N 3.282 123.217 119.914 0.034 0.000 2.324 538 V HA -0.239 3.880 4.120 -0.002 0.000 0.250 538 V C 1.605 177.760 176.094 0.101 0.000 1.060 538 V CA 1.731 64.058 62.300 0.045 0.000 1.042 538 V CB -0.267 31.543 31.823 -0.021 0.000 0.650 538 V HN 0.689 nan 8.190 nan 0.000 0.450 539 D N -0.589 119.855 120.400 0.074 0.000 2.183 539 D HA -0.070 4.569 4.640 -0.002 0.000 0.203 539 D C 2.072 178.422 176.300 0.084 0.000 0.969 539 D CA 1.031 55.074 54.000 0.073 0.000 0.842 539 D CB 0.111 40.944 40.800 0.055 0.000 0.957 539 D HN 0.370 nan 8.370 nan 0.000 0.484 540 L N -0.382 120.903 121.223 0.103 0.000 2.202 540 L HA -0.002 4.336 4.340 -0.002 0.000 0.205 540 L C 2.245 179.192 176.870 0.128 0.000 1.083 540 L CA 0.172 55.072 54.840 0.101 0.000 0.790 540 L CB -0.159 41.960 42.059 0.099 0.000 0.942 540 L HN -0.068 nan 8.230 nan 0.000 0.452 541 F N 0.569 120.536 119.950 0.029 0.000 2.095 541 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 541 F C 2.130 177.917 175.800 -0.022 0.000 1.104 541 F CA 1.631 59.645 58.000 0.023 0.000 1.232 541 F CB -0.043 38.953 39.000 -0.007 0.000 0.987 541 F HN -0.116 nan 8.300 nan 0.000 0.475 542 L N 0.085 121.268 121.223 -0.066 0.000 2.046 542 L HA -0.186 4.152 4.340 -0.002 0.000 0.208 542 L C 2.842 179.662 176.870 -0.084 0.000 1.077 542 L CA 1.159 55.906 54.840 -0.155 0.000 0.747 542 L CB -1.169 40.932 42.059 0.070 0.000 0.896 542 L HN 0.288 nan 8.230 nan 0.000 0.432 543 A N -0.815 121.992 122.820 -0.022 0.000 2.019 543 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 543 A C 2.510 180.058 177.584 -0.061 0.000 1.164 543 A CA 1.775 53.802 52.037 -0.017 0.000 0.644 543 A CB -0.611 18.398 19.000 0.015 0.000 0.805 543 A HN 0.417 nan 8.150 nan 0.000 0.449 544 S N -0.330 115.308 115.700 -0.104 0.000 2.402 544 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 544 S C 1.810 176.307 174.600 -0.171 0.000 1.030 544 S CA 1.574 59.735 58.200 -0.065 0.000 1.003 544 S CB -0.497 62.694 63.200 -0.015 0.000 0.813 544 S HN 0.532 nan 8.310 nan 0.000 0.477 545 L N 1.018 121.982 121.223 -0.431 0.000 2.291 545 L HA 0.066 4.405 4.340 -0.002 0.000 0.214 545 L C 1.540 178.239 176.870 -0.284 0.000 1.120 545 L CA 0.093 54.550 54.840 -0.638 0.000 0.799 545 L CB -0.397 41.293 42.059 -0.614 0.000 0.925 545 L HN 0.210 nan 8.230 nan 0.000 0.446 549 D N 0.414 120.873 120.400 0.097 0.000 2.943 549 D HA 0.374 5.013 4.640 -0.002 0.000 0.249 549 D C -0.718 175.671 176.300 0.149 0.000 1.231 549 D CA -0.022 54.035 54.000 0.096 0.000 0.979 549 D CB -0.000 40.838 40.800 0.064 0.000 1.053 549 D HN 0.112 nan 8.370 nan 0.000 0.504 553 D N 2.153 122.627 120.400 0.124 0.000 2.084 553 D HA -0.055 4.583 4.640 -0.002 0.000 0.196 553 D C 1.309 177.629 176.300 0.035 0.000 0.985 553 D CA 1.760 55.765 54.000 0.008 0.000 0.826 553 D CB 0.200 40.926 40.800 -0.124 0.000 0.978 553 D HN 0.633 nan 8.370 nan 0.000 0.456 554 T N 1.048 115.655 114.554 0.088 0.000 2.891 554 T HA 0.143 4.491 4.350 -0.002 0.000 0.296 554 T C -2.257 172.459 174.700 0.026 0.000 1.025 554 T CA -1.255 60.868 62.100 0.038 0.000 1.149 554 T CB 0.653 69.554 68.868 0.055 0.000 1.007 554 T HN -0.169 nan 8.240 nan 0.000 0.528 558 R N -0.288 120.236 120.500 0.041 0.000 2.828 558 R HA 0.629 4.968 4.340 -0.002 0.000 0.280 558 R C -2.416 173.924 176.300 0.067 0.000 1.020 558 R CA -1.011 55.137 56.100 0.080 0.000 0.855 558 R CB 0.023 30.405 30.300 0.137 0.000 1.278 558 R HN -0.103 nan 8.270 nan 0.000 0.495 559 D N 0.741 121.200 120.400 0.099 0.000 2.329 559 D HA 0.499 5.138 4.640 -0.002 0.000 0.246 559 D C -0.114 176.233 176.300 0.077 0.000 1.111 559 D CA 0.080 54.105 54.000 0.041 0.000 0.941 559 D CB 0.972 41.815 40.800 0.071 0.000 1.169 559 D HN 0.347 nan 8.370 nan 0.000 0.441 560 I N 1.219 121.728 120.570 -0.102 0.000 2.647 560 I HA 0.288 4.456 4.170 -0.002 0.000 0.295 560 I C -1.187 174.833 176.117 -0.163 0.000 1.078 560 I CA -0.871 60.448 61.300 0.032 0.000 1.048 560 I CB 1.575 39.606 38.000 0.052 0.000 1.239 560 I HN 0.186 nan 8.210 nan 0.000 0.421 561 Y N 5.033 125.449 120.300 0.193 0.000 2.462 561 Y HA 0.552 5.101 4.550 -0.002 0.000 0.346 561 Y C -0.664 175.381 175.900 0.242 0.000 0.976 561 Y CA -0.980 57.245 58.100 0.210 0.000 1.044 561 Y CB 1.682 40.236 38.460 0.156 0.000 1.230 561 Y HN 0.246 nan 8.280 nan 0.000 0.455 562 L N 3.497 124.968 121.223 0.413 0.000 2.292 562 L HA 0.345 4.684 4.340 -0.002 0.000 0.284 562 L C -0.457 176.620 176.870 0.343 0.000 1.065 562 L CA -0.443 54.599 54.840 0.337 0.000 0.806 562 L CB 0.171 42.383 42.059 0.254 0.000 1.175 562 L HN 0.608 nan 8.230 nan 0.000 0.431 566 A N 1.980 124.380 122.820 -0.701 0.000 1.884 566 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 566 A C 1.264 178.738 177.584 -0.183 0.000 1.197 566 A CA 2.009 53.787 52.037 -0.432 0.000 0.637 566 A CB -0.770 18.205 19.000 -0.042 0.000 0.827 566 A HN 0.792 nan 8.150 nan 0.000 0.450 570 L N 2.139 123.521 121.223 0.265 0.000 2.456 570 L HA 0.267 4.605 4.340 -0.002 0.000 0.224 570 L C 1.903 178.890 176.870 0.195 0.000 1.148 570 L CA 1.767 56.747 54.840 0.233 0.000 0.825 570 L CB -0.472 41.703 42.059 0.195 0.000 0.937 570 L HN 0.684 nan 8.230 nan 0.000 0.450 571 I N -7.593 113.065 120.570 0.147 0.000 4.338 571 I HA 0.080 4.249 4.170 -0.002 0.000 0.329 571 I C 1.808 177.894 176.117 -0.052 0.000 1.378 571 I CA -0.241 61.091 61.300 0.054 0.000 1.170 571 I CB -0.115 37.881 38.000 -0.007 0.000 1.206 571 I HN -0.184 nan 8.210 nan 0.000 0.432 572 F N 2.078 121.902 119.950 -0.210 0.000 2.202 572 F HA -0.148 4.377 4.527 -0.003 0.000 0.301 572 F C 2.530 178.095 175.800 -0.392 0.000 1.082 572 F CA 1.639 59.343 58.000 -0.493 0.000 1.313 572 F CB -0.183 38.367 39.000 -0.749 0.000 1.024 572 F HN 0.203 nan 8.300 nan 0.000 0.495 573 S N -0.850 114.816 115.700 -0.057 0.000 2.365 573 S HA -0.231 4.238 4.470 -0.002 0.000 0.225 573 S C 2.118 176.743 174.600 0.042 0.000 1.039 573 S CA 2.193 60.474 58.200 0.134 0.000 1.033 573 S CB -0.603 62.761 63.200 0.273 0.000 0.887 573 S HN 0.513 nan 8.310 nan 0.000 0.447 574 T N 1.346 115.886 114.554 -0.023 0.000 2.857 574 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 574 T C 1.821 176.482 174.700 -0.065 0.000 1.048 574 T CA 1.194 63.327 62.100 0.055 0.000 1.139 574 T CB -0.312 68.665 68.868 0.183 0.000 0.874 574 T HN 0.247 nan 8.240 nan 0.000 0.455 575 V N 1.872 121.419 119.914 -0.612 0.000 2.255 575 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 575 V C 2.881 178.538 176.094 -0.727 0.000 1.051 575 V CA 1.943 63.489 62.300 -1.257 0.000 1.018 575 V CB -1.156 29.756 31.823 -1.519 0.000 0.641 575 V HN 0.525 nan 8.190 nan 0.000 0.445 576 A N 0.365 122.623 122.820 -0.936 0.000 2.015 576 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 576 A C 2.519 179.853 177.584 -0.416 0.000 1.163 576 A CA 1.873 53.392 52.037 -0.863 0.000 0.646 576 A CB -0.715 17.456 19.000 -1.381 0.000 0.806 576 A HN 0.697 nan 8.150 nan 0.000 0.448 577 S N -0.898 114.647 115.700 -0.259 0.000 2.419 577 S HA -0.152 4.317 4.470 -0.002 0.000 0.235 577 S C 1.463 176.086 174.600 0.038 0.000 1.019 577 S CA 1.426 59.623 58.200 -0.005 0.000 0.982 577 S CB -0.748 62.437 63.200 -0.026 0.000 0.789 577 S HN 0.434 nan 8.310 nan 0.000 0.490 578 F N 2.384 122.435 119.950 0.169 0.000 2.789 578 F HA 0.200 4.726 4.527 -0.002 0.000 0.300 578 F C 2.512 178.496 175.800 0.307 0.000 1.132 578 F CA 0.533 58.697 58.000 0.274 0.000 1.404 578 F CB -0.023 39.200 39.000 0.372 0.000 1.114 578 F HN 0.369 nan 8.300 nan 0.000 0.584 579 S N -0.856 115.045 115.700 0.335 0.000 2.603 579 S HA 0.047 4.516 4.470 -0.002 0.000 0.220 579 S C 0.204 174.925 174.600 0.201 0.000 0.967 579 S CA -0.089 58.215 58.200 0.173 0.000 0.920 579 S CB -0.826 62.275 63.200 -0.165 0.000 0.773 579 S HN 0.040 nan 8.310 nan 0.000 0.529 580 F N 2.344 122.398 119.950 0.174 0.000 2.410 580 F HA 0.468 4.993 4.527 -0.003 0.000 0.349 580 F C 0.532 176.414 175.800 0.137 0.000 1.117 580 F CA -2.184 55.907 58.000 0.151 0.000 1.104 580 F CB 0.536 39.590 39.000 0.091 0.000 1.122 580 F HN 0.012 nan 8.300 nan 0.000 0.483 581 I N 3.282 123.983 120.570 0.219 0.000 2.662 581 I HA 0.127 4.296 4.170 -0.002 0.000 0.285 581 I C 0.364 176.537 176.117 0.093 0.000 1.161 581 I CA 0.393 61.738 61.300 0.075 0.000 1.415 581 I CB -1.027 36.959 38.000 -0.024 0.000 1.385 581 I HN 0.844 nan 8.210 nan 0.000 0.552 592 F N -1.542 118.280 119.950 -0.213 0.000 2.697 592 F HA 0.935 5.460 4.527 -0.003 0.000 0.386 592 F C -0.502 175.226 175.800 -0.120 0.000 1.154 592 F CA -0.863 57.075 58.000 -0.103 0.000 1.108 592 F CB 1.246 40.211 39.000 -0.058 0.000 1.429 592 F HN 0.192 nan 8.300 nan 0.000 0.509 593 T N 1.072 115.712 114.554 0.144 0.000 3.143 593 T HA 0.407 4.756 4.350 -0.002 0.000 0.312 593 T C -1.997 172.824 174.700 0.203 0.000 0.986 593 T CA -0.153 61.927 62.100 -0.034 0.000 1.024 593 T CB 0.735 69.366 68.868 -0.395 0.000 1.030 593 T HN 0.615 nan 8.240 nan 0.000 0.448 594 F N 2.949 122.951 119.950 0.087 0.000 2.931 594 F HA 0.512 5.038 4.527 -0.003 0.000 0.375 594 F C -0.211 175.622 175.800 0.055 0.000 1.243 594 F CA -0.395 57.665 58.000 0.099 0.000 1.206 594 F CB 0.946 40.082 39.000 0.226 0.000 1.643 594 F HN 0.454 nan 8.300 nan 0.000 0.593 595 S N 2.904 118.523 115.700 -0.135 0.000 2.438 595 S HA 0.538 5.007 4.470 -0.002 0.000 0.316 595 S C -0.014 174.493 174.600 -0.154 0.000 1.084 595 S CA -0.298 57.851 58.200 -0.084 0.000 1.107 595 S CB 0.472 63.624 63.200 -0.078 0.000 0.981 595 S HN 0.638 nan 8.310 nan 0.000 0.466 596 T N 2.052 116.576 114.554 -0.051 0.000 2.928 596 T HA 0.895 5.243 4.350 -0.002 0.000 0.284 596 T C -0.236 174.509 174.700 0.076 0.000 1.008 596 T CA -0.712 61.386 62.100 -0.004 0.000 1.057 596 T CB 1.563 70.479 68.868 0.080 0.000 1.018 596 T HN 0.868 nan 8.240 nan 0.000 0.493 597 A N 1.539 124.442 122.820 0.138 0.000 2.605 597 A HA 0.684 5.003 4.320 -0.002 0.000 0.294 597 A C -1.482 176.272 177.584 0.282 0.000 1.062 597 A CA -1.328 50.785 52.037 0.127 0.000 0.682 597 A CB 0.887 19.870 19.000 -0.028 0.000 1.278 597 A HN 1.115 nan 8.150 nan 0.000 0.410 598 Y N -0.973 119.422 120.300 0.158 0.000 2.487 598 Y HA 0.799 5.348 4.550 -0.002 0.000 0.337 598 Y C -2.888 173.120 175.900 0.179 0.000 1.076 598 Y CA -3.373 54.851 58.100 0.207 0.000 1.115 598 Y CB 0.792 39.383 38.460 0.218 0.000 1.235 598 Y HN 0.364 nan 8.280 nan 0.000 0.468 599 P HA 0.132 nan 4.420 nan 0.000 0.271 599 P C 0.022 177.396 177.300 0.123 0.000 1.220 599 P CA 0.037 63.235 63.100 0.164 0.000 0.768 599 P CB 1.041 32.883 31.700 0.236 0.000 0.848 600 L N 0.987 122.218 121.223 0.014 0.000 2.145 600 L HA 0.180 4.519 4.340 -0.002 0.000 0.201 600 L C 0.819 177.725 176.870 0.060 0.000 1.075 600 L CA 1.292 56.152 54.840 0.034 0.000 0.773 600 L CB -0.162 41.876 42.059 -0.034 0.000 0.936 600 L HN 0.335 nan 8.230 nan 0.000 0.451 601 D N -2.088 118.336 120.400 0.040 0.000 2.626 601 D HA 0.567 5.206 4.640 -0.002 0.000 0.278 601 D C -1.041 175.284 176.300 0.041 0.000 1.211 601 D CA -0.218 53.808 54.000 0.044 0.000 0.903 601 D CB 3.378 44.195 40.800 0.028 0.000 1.408 601 D HN -0.314 nan 8.370 nan 0.000 0.454 605 G N 0.004 108.787 108.800 -0.029 0.000 3.379 605 G HA2 0.291 4.249 3.960 -0.002 0.000 0.253 605 G HA3 0.291 4.249 3.960 -0.002 0.000 0.253 605 G C -0.193 174.681 174.900 -0.045 0.000 1.262 605 G CA 0.376 45.450 45.100 -0.043 0.000 0.959 605 G HN 0.498 nan 8.290 nan 0.000 0.524 606 E N -0.558 119.623 120.200 -0.032 0.000 2.410 606 E HA 0.711 5.060 4.350 -0.002 0.000 0.269 606 E C -0.954 175.634 176.600 -0.019 0.000 0.937 606 E CA -1.108 55.276 56.400 -0.026 0.000 0.793 606 E CB 1.635 31.323 29.700 -0.021 0.000 1.314 606 E HN 0.005 nan 8.360 nan 0.000 0.447 607 I N 1.124 121.679 120.570 -0.025 0.000 2.410 607 I HA 0.183 4.352 4.170 -0.002 0.000 0.286 607 I C -0.900 175.191 176.117 -0.045 0.000 1.009 607 I CA -1.141 60.144 61.300 -0.026 0.000 1.111 607 I CB 1.406 39.381 38.000 -0.041 0.000 1.262 607 I HN 0.467 nan 8.210 nan 0.000 0.443 608 Y N 6.098 126.381 120.300 -0.027 0.000 2.573 608 Y HA 0.268 4.817 4.550 -0.002 0.000 0.346 608 Y C 0.827 176.684 175.900 -0.072 0.000 1.198 608 Y CA -1.034 57.040 58.100 -0.043 0.000 1.627 608 Y CB -0.588 37.855 38.460 -0.028 0.000 1.457 608 Y HN 0.427 nan 8.280 nan 0.000 0.483 609 L N 1.940 123.100 121.223 -0.104 0.000 2.452 609 L HA 0.064 4.403 4.340 -0.002 0.000 0.267 609 L C 1.752 178.499 176.870 -0.205 0.000 1.188 609 L CA 0.288 55.043 54.840 -0.141 0.000 0.821 609 L CB 1.072 43.033 42.059 -0.163 0.000 1.102 609 L HN 0.668 nan 8.230 nan 0.000 0.470 610 S N -0.220 115.272 115.700 -0.347 0.000 2.481 610 S HA -0.102 4.367 4.470 -0.002 0.000 0.231 610 S C 1.030 175.461 174.600 -0.283 0.000 0.996 610 S CA 0.586 58.476 58.200 -0.516 0.000 0.942 610 S CB -0.395 62.032 63.200 -1.288 0.000 0.768 610 S HN 0.827 nan 8.310 nan 0.000 0.520 611 N N 1.272 119.859 118.700 -0.187 0.000 2.322 611 N HA 0.229 4.967 4.740 -0.002 0.000 0.216 611 N C 1.111 176.569 175.510 -0.088 0.000 1.144 611 N CA 0.442 53.424 53.050 -0.113 0.000 0.830 611 N CB -0.470 37.964 38.487 -0.088 0.000 1.034 611 N HN 0.551 nan 8.380 nan 0.000 0.484 612 G N -0.854 107.889 108.800 -0.095 0.000 2.162 612 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 612 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 612 G C -0.252 174.619 174.900 -0.047 0.000 0.976 612 G CA 0.447 45.510 45.100 -0.062 0.000 0.655 612 G HN 0.327 nan 8.290 nan 0.000 0.533 613 V N 0.364 120.237 119.914 -0.069 0.000 2.617 613 V HA 0.604 4.722 4.120 -0.002 0.000 0.298 613 V C 0.588 176.651 176.094 -0.052 0.000 1.048 613 V CA -0.632 61.635 62.300 -0.055 0.000 0.964 613 V CB 1.986 33.730 31.823 -0.131 0.000 1.004 613 V HN 0.260 nan 8.190 nan 0.000 0.466 614 V N 5.625 125.540 119.914 0.002 0.000 2.350 614 V HA 0.409 4.527 4.120 -0.002 0.000 0.285 614 V C -0.336 175.777 176.094 0.032 0.000 1.014 614 V CA -0.424 61.874 62.300 -0.003 0.000 0.831 614 V CB 1.267 33.092 31.823 0.003 0.000 1.000 614 V HN 0.633 nan 8.190 nan 0.000 0.433 615 L N 4.198 125.406 121.223 -0.025 0.000 2.322 615 L HA 0.655 4.993 4.340 -0.002 0.000 0.279 615 L C 0.517 177.400 176.870 0.022 0.000 1.036 615 L CA 0.585 55.426 54.840 0.003 0.000 0.807 615 L CB 2.032 43.997 42.059 -0.157 0.000 1.226 615 L HN 0.655 nan 8.230 nan 0.000 0.433 616 S N 0.976 116.712 115.700 0.059 0.000 2.592 616 S HA 0.143 4.611 4.470 -0.002 0.000 0.271 616 S C 0.698 175.281 174.600 -0.030 0.000 1.326 616 S CA 0.059 58.264 58.200 0.008 0.000 1.024 616 S CB 0.655 63.853 63.200 -0.004 0.000 0.921 616 S HN 0.810 nan 8.310 nan 0.000 0.527 617 D N 1.559 121.868 120.400 -0.152 0.000 2.269 617 D HA -0.112 4.527 4.640 -0.002 0.000 0.208 617 D C 1.008 176.907 176.300 -0.669 0.000 0.963 617 D CA 0.906 54.685 54.000 -0.369 0.000 0.864 617 D CB -0.234 40.421 40.800 -0.242 0.000 0.936 617 D HN 0.669 nan 8.370 nan 0.000 0.505 618 D N 0.298 120.479 120.400 -0.365 0.000 2.355 618 D HA -0.141 4.498 4.640 -0.002 0.000 0.218 618 D C 0.266 176.479 176.300 -0.145 0.000 1.004 618 D CA -0.432 53.390 54.000 -0.298 0.000 0.880 618 D CB -0.981 39.739 40.800 -0.133 0.000 0.911 618 D HN 0.457 nan 8.370 nan 0.000 0.528 619 F N -0.386 119.542 119.950 -0.037 0.000 3.040 619 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 619 F C 0.888 176.689 175.800 0.001 0.000 0.948 619 F CA -0.100 57.886 58.000 -0.024 0.000 1.022 619 F CB -1.485 37.518 39.000 0.004 0.000 1.023 619 F HN 0.110 nan 8.300 nan 0.000 0.742 620 R N -0.791 119.801 120.500 0.154 0.000 2.541 620 R HA 0.320 4.659 4.340 -0.002 0.000 0.332 620 R C 0.165 176.479 176.300 0.023 0.000 0.951 620 R CA 0.574 56.716 56.100 0.070 0.000 1.136 620 R CB 1.643 31.953 30.300 0.016 0.000 1.449 620 R HN 0.159 nan 8.270 nan 0.000 0.531 621 S N -0.061 115.675 115.700 0.061 0.000 2.595 621 S HA 0.640 5.109 4.470 -0.002 0.000 0.270 621 S C -1.809 172.843 174.600 0.087 0.000 1.145 621 S CA -0.845 57.319 58.200 -0.059 0.000 0.825 621 S CB 1.069 64.188 63.200 -0.135 0.000 1.107 621 S HN 0.168 nan 8.310 nan 0.000 0.461 625 G N 1.502 110.305 108.800 0.005 0.000 2.137 625 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.237 625 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.237 625 G C -0.196 174.696 174.900 -0.014 0.000 1.002 625 G CA 0.896 45.991 45.100 -0.007 0.000 0.702 625 G HN 0.536 nan 8.290 nan 0.000 0.515 626 D N -0.713 119.676 120.400 -0.019 0.000 2.979 626 D HA 0.266 4.904 4.640 -0.002 0.000 0.184 626 D C 0.491 176.762 176.300 -0.049 0.000 1.417 626 D CA 0.541 54.522 54.000 -0.032 0.000 1.527 626 D CB 0.443 41.224 40.800 -0.032 0.000 1.199 626 D HN 0.148 nan 8.370 nan 0.000 0.198 627 N N -0.425 118.232 118.700 -0.072 0.000 2.610 627 N HA 0.325 5.064 4.740 -0.002 0.000 0.264 627 N C -1.183 174.233 175.510 -0.156 0.000 1.348 627 N CA -0.442 52.550 53.050 -0.097 0.000 0.819 627 N CB 2.374 40.807 38.487 -0.091 0.000 1.521 627 N HN 0.197 nan 8.380 nan 0.000 0.497 628 V N -1.078 118.737 119.914 -0.165 0.000 2.637 628 V HA 0.547 4.665 4.120 -0.002 0.000 0.296 628 V C 0.261 176.162 176.094 -0.323 0.000 1.046 628 V CA -0.372 61.790 62.300 -0.229 0.000 1.066 628 V CB 0.979 32.701 31.823 -0.168 0.000 0.968 628 V HN 0.374 nan 8.190 nan 0.000 0.483 629 V N 4.571 124.169 119.914 -0.526 0.000 2.509 629 V HA 0.488 4.606 4.120 -0.002 0.000 0.289 629 V C 0.181 175.895 176.094 -0.634 0.000 1.026 629 V CA 0.243 62.186 62.300 -0.595 0.000 0.872 629 V CB 1.472 32.844 31.823 -0.752 0.000 1.017 629 V HN 1.433 nan 8.190 nan 0.000 0.436 630 S N 5.675 121.167 115.700 -0.348 0.000 2.563 630 S HA 0.230 4.698 4.470 -0.002 0.000 0.294 630 S C 0.245 174.739 174.600 -0.177 0.000 1.279 630 S CA 0.342 58.407 58.200 -0.224 0.000 1.069 630 S CB 0.635 63.748 63.200 -0.145 0.000 0.828 630 S HN 1.914 nan 8.310 nan 0.000 0.497 631 V N 4.330 124.218 119.914 -0.044 0.000 2.811 631 V HA 0.288 4.406 4.120 -0.002 0.000 0.302 631 V C 1.303 177.348 176.094 -0.083 0.000 1.063 631 V CA 0.178 62.519 62.300 0.069 0.000 1.088 631 V CB 0.361 32.293 31.823 0.181 0.000 0.982 631 V HN 1.038 nan 8.190 nan 0.000 0.485 632 N N 2.769 121.349 118.700 -0.200 0.000 2.043 632 N HA -0.079 4.659 4.740 -0.002 0.000 0.193 632 N C 0.537 175.801 175.510 -0.411 0.000 1.037 632 N CA 1.677 54.489 53.050 -0.396 0.000 0.851 632 N CB 0.120 38.154 38.487 -0.755 0.000 1.027 632 N HN 0.903 nan 8.380 nan 0.000 0.422 633 S N -1.257 114.141 115.700 -0.504 0.000 2.638 633 S HA 0.460 4.928 4.470 -0.002 0.000 0.274 633 S C -0.930 173.620 174.600 -0.083 0.000 1.157 633 S CA -0.870 57.185 58.200 -0.242 0.000 0.826 633 S CB 1.737 64.812 63.200 -0.208 0.000 1.139 633 S HN 0.310 nan 8.310 nan 0.000 0.474 634 I N -1.000 119.571 120.570 0.002 0.000 2.412 634 I HA 0.899 5.068 4.170 -0.002 0.000 0.296 634 I C -1.343 174.781 176.117 0.012 0.000 0.987 634 I CA -0.904 60.425 61.300 0.048 0.000 1.180 634 I CB 1.437 39.523 38.000 0.144 0.000 1.340 634 I HN 0.273 nan 8.210 nan 0.000 0.455 635 V N 3.856 123.708 119.914 -0.102 0.000 2.524 635 V HA 0.341 4.460 4.120 -0.002 0.000 0.297 635 V C -0.466 175.496 176.094 -0.220 0.000 1.035 635 V CA -0.396 61.749 62.300 -0.258 0.000 0.867 635 V CB 1.749 33.091 31.823 -0.801 0.000 1.004 635 V HN 0.823 nan 8.190 nan 0.000 0.426 636 E N 5.869 126.060 120.200 -0.016 0.000 2.187 636 E HA 0.577 4.926 4.350 -0.002 0.000 0.268 636 E C -0.951 175.659 176.600 0.017 0.000 0.896 636 E CA -0.624 55.799 56.400 0.038 0.000 0.766 636 E CB 1.827 31.645 29.700 0.196 0.000 1.142 636 E HN 0.548 nan 8.360 nan 0.000 0.408 637 I N 5.426 125.969 120.570 -0.045 0.000 2.282 637 I HA 0.265 4.433 4.170 -0.002 0.000 0.290 637 I C 1.107 177.187 176.117 -0.063 0.000 1.090 637 I CA -0.333 60.972 61.300 0.009 0.000 1.231 637 I CB -0.041 38.001 38.000 0.070 0.000 1.434 637 I HN 0.568 nan 8.210 nan 0.000 0.487 638 N N 3.061 121.751 118.700 -0.018 0.000 2.216 638 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 638 N C 0.678 176.166 175.510 -0.037 0.000 1.017 638 N CA 0.675 53.701 53.050 -0.041 0.000 0.861 638 N CB 0.398 38.880 38.487 -0.007 0.000 0.986 638 N HN 0.538 nan 8.380 nan 0.000 0.428 639 S N -0.307 115.384 115.700 -0.015 0.000 2.603 639 S HA 0.460 4.929 4.470 -0.002 0.000 0.274 639 S C -0.424 174.144 174.600 -0.053 0.000 1.168 639 S CA -0.726 57.453 58.200 -0.035 0.000 0.963 639 S CB 0.519 63.702 63.200 -0.027 0.000 1.078 639 S HN 0.023 nan 8.310 nan 0.000 0.477 643 G N 0.859 109.693 108.800 0.057 0.000 3.452 643 G HA2 0.086 4.045 3.960 -0.002 0.000 0.258 643 G HA3 0.086 4.045 3.960 -0.002 0.000 0.258 643 G C -0.323 174.698 174.900 0.202 0.000 1.305 643 G CA 0.025 45.217 45.100 0.152 0.000 1.514 643 G HN 0.319 nan 8.290 nan 0.000 0.593 644 E N 0.810 121.093 120.200 0.139 0.000 1.893 644 E HA 0.377 4.725 4.350 -0.002 0.000 0.269 644 E C -0.640 176.074 176.600 0.190 0.000 1.129 644 E CA -0.343 56.114 56.400 0.096 0.000 0.904 644 E CB 0.254 29.975 29.700 0.035 0.000 1.077 644 E HN 0.694 nan 8.360 nan 0.000 0.407 648 T N 7.805 122.390 114.554 0.052 0.000 2.821 648 T HA 0.442 4.791 4.350 -0.002 0.000 0.307 648 T C -2.672 172.033 174.700 0.009 0.000 1.034 648 T CA -1.231 60.889 62.100 0.032 0.000 0.953 648 T CB 1.032 69.923 68.868 0.038 0.000 0.968 648 T HN 0.331 nan 8.240 nan 0.000 0.462 649 P HA 0.253 nan 4.420 nan 0.000 0.263 649 P C -0.461 176.819 177.300 -0.033 0.000 1.195 649 P CA 0.052 63.139 63.100 -0.022 0.000 0.762 649 P CB 0.243 31.942 31.700 -0.003 0.000 0.799 650 I N 2.865 123.398 120.570 -0.062 0.000 2.901 650 I HA 0.207 4.375 4.170 -0.002 0.000 0.289 650 I C -0.809 175.265 176.117 -0.072 0.000 1.553 650 I CA -0.219 61.049 61.300 -0.054 0.000 0.829 650 I CB 0.544 38.520 38.000 -0.041 0.000 1.840 650 I HN 0.339 nan 8.210 nan 0.000 0.606 651 D N 2.986 123.348 120.400 -0.063 0.000 7.133 651 D HA -0.118 4.521 4.640 -0.002 0.000 0.241 651 D C -0.657 175.598 176.300 -0.074 0.000 2.017 651 D CA 0.435 54.396 54.000 -0.064 0.000 1.860 651 D CB 0.426 41.183 40.800 -0.072 0.000 0.718 651 D HN 0.570 nan 8.370 nan 0.000 0.425 655 Q N 0.641 120.516 119.800 0.125 0.000 2.103 655 Q HA 0.307 4.646 4.340 -0.002 0.000 0.193 655 Q C 0.184 176.446 176.000 0.436 0.000 0.986 655 Q CA 1.068 57.055 55.803 0.308 0.000 0.834 655 Q CB -0.252 28.769 28.738 0.471 0.000 0.915 655 Q HN 0.758 nan 8.270 nan 0.000 0.483 656 F N 1.443 121.480 119.950 0.146 0.000 2.608 656 F HA -0.043 4.483 4.527 -0.002 0.000 0.380 656 F C 0.347 176.223 175.800 0.126 0.000 1.083 656 F CA -0.590 57.530 58.000 0.199 0.000 1.266 656 F CB 0.166 39.316 39.000 0.249 0.000 1.076 656 F HN 0.082 nan 8.300 nan 0.000 0.574 657 Y N 2.941 123.366 120.300 0.207 0.000 2.326 657 Y HA 0.439 4.989 4.550 -0.001 0.000 0.324 657 Y C 0.062 176.070 175.900 0.180 0.000 1.291 657 Y CA -0.713 57.473 58.100 0.143 0.000 1.348 657 Y CB 0.892 39.425 38.460 0.122 0.000 1.294 657 Y HN 0.354 nan 8.280 nan 0.000 0.525 658 I N 1.593 122.338 120.570 0.292 0.000 2.466 658 I HA 0.418 4.586 4.170 -0.002 0.000 0.289 658 I C -1.848 174.390 176.117 0.203 0.000 1.026 658 I CA -1.082 60.328 61.300 0.184 0.000 1.078 658 I CB 0.495 38.511 38.000 0.027 0.000 1.249 658 I HN 0.286 nan 8.210 nan 0.000 0.429 659 F N 7.592 127.565 119.950 0.039 0.000 2.482 659 F HA 0.415 4.941 4.527 -0.003 0.000 0.331 659 F C -1.002 174.879 175.800 0.134 0.000 1.115 659 F CA -0.447 57.572 58.000 0.031 0.000 0.955 659 F CB 1.465 40.383 39.000 -0.137 0.000 1.136 659 F HN 0.322 nan 8.300 nan 0.000 0.452 660 Y N 5.620 125.892 120.300 -0.046 0.000 2.356 660 Y HA 0.651 5.200 4.550 -0.002 0.000 0.334 660 Y C -1.151 174.603 175.900 -0.243 0.000 0.958 660 Y CA -1.518 56.393 58.100 -0.314 0.000 1.196 660 Y CB 0.408 38.752 38.460 -0.193 0.000 1.137 660 Y HN 0.478 nan 8.280 nan 0.000 0.485 664 S N 0.533 116.200 115.700 -0.055 0.000 2.670 664 S HA 0.223 4.691 4.470 -0.002 0.000 0.308 664 S C 1.420 176.018 174.600 -0.003 0.000 1.232 664 S CA 0.558 58.757 58.200 -0.001 0.000 1.126 664 S CB 0.599 63.809 63.200 0.016 0.000 0.897 664 S HN 0.301 nan 8.310 nan 0.000 0.508 665 A N 6.180 129.000 122.820 -0.000 0.000 2.252 665 A HA 0.277 4.596 4.320 -0.002 0.000 0.207 665 A C 0.640 178.212 177.584 -0.019 0.000 1.194 665 A CA 0.091 52.120 52.037 -0.013 0.000 0.809 665 A CB -0.169 18.822 19.000 -0.015 0.000 0.814 665 A HN 0.782 nan 8.150 nan 0.000 0.482 666 I N 1.173 121.743 120.570 0.000 0.000 2.328 666 I HA 0.268 4.436 4.170 -0.002 0.000 0.287 666 I C -2.762 173.334 176.117 -0.035 0.000 1.012 666 I CA -2.650 58.646 61.300 -0.007 0.000 1.195 666 I CB 1.159 39.188 38.000 0.048 0.000 1.350 666 I HN -0.064 nan 8.210 nan 0.000 0.464 667 P HA 0.125 nan 4.420 nan 0.000 0.266 667 P C -0.347 176.777 177.300 -0.293 0.000 1.215 667 P CA 0.579 63.489 63.100 -0.317 0.000 0.763 667 P CB 0.015 31.384 31.700 -0.552 0.000 0.806 668 Y N 0.686 120.904 120.300 -0.137 0.000 4.852 668 Y HA -0.207 4.342 4.550 -0.002 0.000 0.289 668 Y C 0.461 176.470 175.900 0.182 0.000 0.831 668 Y CA -0.106 57.922 58.100 -0.121 0.000 1.641 668 Y CB -1.671 36.715 38.460 -0.124 0.000 1.014 668 Y HN 0.467 nan 8.280 nan 0.000 0.467 669 A N 0.907 123.887 122.820 0.266 0.000 3.064 669 A HA 0.495 4.813 4.320 -0.002 0.000 0.339 669 A C 0.693 178.367 177.584 0.149 0.000 1.078 669 A CA -0.396 51.772 52.037 0.219 0.000 0.869 669 A CB 0.414 19.532 19.000 0.196 0.000 1.067 669 A HN 0.272 nan 8.150 nan 0.000 0.480 670 Q N -0.108 119.791 119.800 0.164 0.000 2.396 670 Q HA 0.277 4.616 4.340 -0.002 0.000 0.220 670 Q C -0.809 175.057 176.000 -0.223 0.000 0.900 670 Q CA 1.002 56.807 55.803 0.002 0.000 0.925 670 Q CB 0.553 29.345 28.738 0.089 0.000 1.065 670 Q HN 0.685 nan 8.270 nan 0.000 0.535 671 F N -0.192 119.827 119.950 0.116 0.000 2.588 671 F HA 0.517 5.043 4.527 -0.002 0.000 0.314 671 F C -0.494 175.268 175.800 -0.064 0.000 1.069 671 F CA -0.989 57.032 58.000 0.036 0.000 0.931 671 F CB 1.689 40.678 39.000 -0.018 0.000 1.260 671 F HN -0.261 nan 8.300 nan 0.000 0.465 672 I N 3.616 124.252 120.570 0.110 0.000 2.512 672 I HA 0.347 4.516 4.170 -0.002 0.000 0.287 672 I C -1.236 174.789 176.117 -0.153 0.000 1.069 672 I CA -0.627 60.550 61.300 -0.206 0.000 1.056 672 I CB 1.917 39.561 38.000 -0.595 0.000 1.229 672 I HN 0.330 nan 8.210 nan 0.000 0.429 680 N N 1.050 119.744 118.700 -0.010 0.000 2.376 680 N HA 0.061 4.800 4.740 -0.002 0.000 0.177 680 N C 0.585 176.025 175.510 -0.116 0.000 1.024 680 N CA 1.023 54.035 53.050 -0.064 0.000 0.893 680 N CB -0.029 38.462 38.487 0.006 0.000 0.980 680 N HN 0.343 nan 8.380 nan 0.000 0.439 681 S N -0.124 115.526 115.700 -0.084 0.000 2.542 681 S HA 0.017 4.485 4.470 -0.002 0.000 0.287 681 S C 1.460 175.991 174.600 -0.115 0.000 1.315 681 S CA 0.051 58.209 58.200 -0.069 0.000 1.037 681 S CB 0.914 64.159 63.200 0.076 0.000 0.822 681 S HN 0.297 nan 8.310 nan 0.000 0.513 682 A N 1.821 124.574 122.820 -0.111 0.000 2.015 682 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 682 A C 1.807 179.302 177.584 -0.148 0.000 1.163 682 A CA 1.420 53.358 52.037 -0.165 0.000 0.646 682 A CB -1.060 17.827 19.000 -0.187 0.000 0.806 682 A HN 1.035 nan 8.150 nan 0.000 0.448 683 Y N 0.789 120.942 120.300 -0.244 0.000 2.092 683 Y HA -0.164 4.384 4.550 -0.002 0.000 0.282 683 Y C 2.382 178.150 175.900 -0.221 0.000 1.126 683 Y CA 1.793 59.691 58.100 -0.336 0.000 1.111 683 Y CB -0.777 37.258 38.460 -0.708 0.000 0.987 683 Y HN 0.057 nan 8.280 nan 0.000 0.489 684 V N 0.874 120.554 119.914 -0.390 0.000 2.233 684 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 684 V C 1.603 177.550 176.094 -0.245 0.000 1.050 684 V CA 1.709 63.829 62.300 -0.301 0.000 1.010 684 V CB -0.874 30.755 31.823 -0.323 0.000 0.637 684 V HN 0.362 nan 8.190 nan 0.000 0.444 688 F N 1.977 121.720 119.950 -0.345 0.000 2.075 688 F HA -0.055 4.472 4.527 -0.001 0.000 0.297 688 F C 2.037 177.604 175.800 -0.389 0.000 1.113 688 F CA 2.178 59.962 58.000 -0.359 0.000 1.218 688 F CB -0.362 38.522 39.000 -0.195 0.000 0.984 688 F HN -0.026 nan 8.300 nan 0.000 0.472 689 L N -0.513 120.583 121.223 -0.211 0.000 2.558 689 L HA 0.187 4.526 4.340 -0.002 0.000 0.225 689 L C 1.706 178.382 176.870 -0.323 0.000 1.128 689 L CA 0.518 55.050 54.840 -0.514 0.000 0.868 689 L CB -1.179 40.589 42.059 -0.485 0.000 1.006 689 L HN 0.407 nan 8.230 nan 0.000 0.454 690 G N 1.271 109.970 108.800 -0.168 0.000 2.337 690 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.290 690 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.290 690 G C 0.101 175.092 174.900 0.153 0.000 1.003 690 G CA 0.271 45.391 45.100 0.034 0.000 0.825 690 G HN 0.443 nan 8.290 nan 0.000 0.509 691 N N 0.190 118.910 118.700 0.033 0.000 2.426 691 N HA 0.567 5.306 4.740 -0.002 0.000 0.257 691 N C -0.347 175.194 175.510 0.051 0.000 1.002 691 N CA -0.009 53.048 53.050 0.013 0.000 0.942 691 N CB 1.008 39.475 38.487 -0.033 0.000 1.112 691 N HN 0.605 nan 8.380 nan 0.000 0.499 692 Y N -1.206 119.049 120.300 -0.076 0.000 2.571 692 Y HA 0.495 5.043 4.550 -0.002 0.000 0.341 692 Y C -0.493 175.408 175.900 0.003 0.000 1.076 692 Y CA -1.356 56.679 58.100 -0.108 0.000 1.029 692 Y CB 0.886 39.177 38.460 -0.282 0.000 1.308 692 Y HN 0.157 nan 8.280 nan 0.000 0.461 696 L N -0.984 120.219 121.223 -0.033 0.000 2.730 696 L HA 0.456 4.794 4.340 -0.002 0.000 0.236 696 L C -0.612 175.903 176.870 -0.590 0.000 1.061 696 L CA 0.635 55.302 54.840 -0.288 0.000 0.898 696 L CB 0.455 42.396 42.059 -0.198 0.000 1.270 696 L HN -0.142 nan 8.230 nan 0.000 0.500 697 F N -0.641 119.367 119.950 0.097 0.000 2.601 697 F HA 0.408 4.934 4.527 -0.003 0.000 0.309 697 F C -0.714 175.227 175.800 0.236 0.000 1.089 697 F CA -1.053 57.012 58.000 0.109 0.000 0.940 697 F CB 1.913 40.867 39.000 -0.076 0.000 1.273 697 F HN -0.279 nan 8.300 nan 0.000 0.450 698 D N 2.293 122.943 120.400 0.416 0.000 2.375 698 D HA 0.266 4.905 4.640 -0.002 0.000 0.247 698 D C -1.213 175.252 176.300 0.276 0.000 1.061 698 D CA -0.308 53.888 54.000 0.327 0.000 0.834 698 D CB 1.793 42.705 40.800 0.187 0.000 1.247 698 D HN 0.531 nan 8.370 nan 0.000 0.489 699 L N 5.092 126.402 121.223 0.145 0.000 2.363 699 L HA 0.120 4.458 4.340 -0.002 0.000 0.286 699 L C 1.267 178.068 176.870 -0.114 0.000 1.106 699 L CA -0.309 54.397 54.840 -0.223 0.000 0.859 699 L CB 0.863 42.789 42.059 -0.221 0.000 1.223 699 L HN 0.464 nan 8.230 nan 0.000 0.446 700 V N 2.615 122.461 119.914 -0.112 0.000 3.660 700 V HA 0.341 4.460 4.120 -0.002 0.000 0.276 700 V C 0.646 176.708 176.094 -0.054 0.000 1.317 700 V CA 0.220 62.514 62.300 -0.010 0.000 1.097 700 V CB 0.162 32.053 31.823 0.112 0.000 0.863 700 V HN 0.537 nan 8.190 nan 0.000 0.438 701 I N 1.764 122.250 120.570 -0.140 0.000 2.590 701 I HA 0.427 4.595 4.170 -0.002 0.000 0.283 701 I C -1.298 174.712 176.117 -0.177 0.000 1.154 701 I CA -0.223 61.005 61.300 -0.119 0.000 1.067 701 I CB 1.772 39.730 38.000 -0.071 0.000 1.243 701 I HN 0.041 nan 8.210 nan 0.000 0.451 702 N N 3.763 122.380 118.700 -0.139 0.000 2.421 702 N HA 0.622 5.361 4.740 -0.002 0.000 0.285 702 N C -1.136 174.317 175.510 -0.094 0.000 1.027 702 N CA 0.037 53.002 53.050 -0.141 0.000 0.918 702 N CB 1.939 40.353 38.487 -0.121 0.000 1.152 702 N HN 0.617 nan 8.380 nan 0.000 0.485 703 S N 1.924 117.572 115.700 -0.087 0.000 2.570 703 S HA 0.368 4.837 4.470 -0.002 0.000 0.270 703 S C 0.704 175.268 174.600 -0.059 0.000 1.149 703 S CA -0.609 57.556 58.200 -0.057 0.000 0.837 703 S CB 1.421 64.603 63.200 -0.030 0.000 1.124 703 S HN 0.559 nan 8.310 nan 0.000 0.465 704 R N 1.279 121.749 120.500 -0.050 0.000 2.120 704 R HA 0.050 4.388 4.340 -0.002 0.000 0.234 704 R C 0.619 176.929 176.300 0.017 0.000 1.123 704 R CA 2.369 58.442 56.100 -0.045 0.000 0.975 704 R CB -0.410 29.867 30.300 -0.038 0.000 0.866 704 R HN 0.663 nan 8.270 nan 0.000 0.446 705 D N -1.314 119.097 120.400 0.018 0.000 2.392 705 D HA 0.365 5.004 4.640 -0.002 0.000 0.206 705 D C -0.423 175.863 176.300 -0.024 0.000 1.046 705 D CA 0.942 54.946 54.000 0.006 0.000 0.865 705 D CB 1.104 41.889 40.800 -0.026 0.000 0.969 705 D HN 0.298 nan 8.370 nan 0.000 0.509 713 I N 0.000 120.489 120.570 -0.135 0.000 2.984 713 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 713 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 713 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 713 I HN 0.000 nan 8.210 nan 0.000 0.494