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 2fh4_1_A DATA FIRST_RESID 412 DATA SEQUENCE MDDDGTGQKQ IWRIEGSNKV PVDPATYGQF YGGDSYIILY NYRHGGRQGQ DATA SEQUENCE IIYNWQGAQS TQDEVAASAI LTAQLDEELG GTPVQSRVVQ GKEPAHLMSL DATA SEQUENCE FGGKPMIIYK GGTSXXXXQT APASTRLFQV RANSAGATRA VEVLPKAGAL DATA SEQUENCE NSNDAFVLKT PSAAYLWVGT GASEAEKTGA QELLRVLRAQ PVQVAEGSEP DATA SEQUENCE DGFWEALGGK AAYRTSPRLK DKKMXXHPPR LFACXXXXXX XXXXEVPGEL DATA SEQUENCE MQEDLATDDV MLLDTWDQVF VWVGKDSQEE EKTEALTSAK RYIETDXXXX DATA SEQUENCE XXXTPITVVK QGFEPPSFVG WFLGWDDDYW 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 412 M HA 0.000 nan 4.480 nan 0.000 0.227 412 M C 0.000 176.182 176.300 -0.196 0.000 1.140 412 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 412 M CB 0.000 32.408 32.600 -0.319 0.000 1.302 413 D N 0.385 120.615 120.400 -0.283 0.000 2.479 413 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 413 D C -0.226 175.964 176.300 -0.183 0.000 1.110 413 D CA 0.415 54.310 54.000 -0.175 0.000 0.841 413 D CB 0.642 41.412 40.800 -0.050 0.000 1.040 413 D HN 0.683 nan 8.370 nan 0.000 0.505 414 D N 0.703 120.857 120.400 -0.409 0.000 2.423 414 D HA -0.074 4.566 4.640 -0.000 0.000 0.238 414 D C 0.674 177.013 176.300 0.065 0.000 1.142 414 D CA 0.175 54.065 54.000 -0.183 0.000 0.884 414 D CB 0.899 41.492 40.800 -0.345 0.000 1.199 414 D HN 0.036 nan 8.370 nan 0.000 0.438 415 D N 1.310 121.792 120.400 0.137 0.000 2.340 415 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 415 D C 1.268 177.593 176.300 0.042 0.000 1.039 415 D CA 0.102 54.156 54.000 0.090 0.000 0.866 415 D CB -0.050 40.802 40.800 0.086 0.000 0.913 415 D HN 0.543 nan 8.370 nan 0.000 0.523 416 G N 0.776 109.624 108.800 0.080 0.000 2.225 416 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 416 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 416 G C 0.836 175.732 174.900 -0.008 0.000 1.024 416 G CA 0.885 45.872 45.100 -0.188 0.000 0.784 416 G HN 0.625 nan 8.290 nan 0.000 0.507 417 T N -2.399 112.262 114.554 0.179 0.000 3.174 417 T HA 0.572 4.922 4.350 -0.000 0.000 0.269 417 T C 1.291 176.118 174.700 0.211 0.000 1.017 417 T CA 0.731 62.922 62.100 0.151 0.000 0.899 417 T CB 1.053 69.978 68.868 0.095 0.000 1.077 417 T HN 1.227 nan 8.240 nan 0.000 0.552 418 G N 0.639 109.656 108.800 0.361 0.000 2.634 418 G HA2 0.353 4.313 3.960 -0.000 0.000 0.255 418 G HA3 0.353 4.313 3.960 -0.000 0.000 0.255 418 G C -0.335 174.615 174.900 0.083 0.000 1.205 418 G CA -0.620 44.554 45.100 0.123 0.000 0.884 418 G HN 0.364 nan 8.290 nan 0.000 0.549 419 Q N 0.158 119.941 119.800 -0.027 0.000 2.274 419 Q HA 0.114 4.454 4.340 -0.000 0.000 0.280 419 Q C 0.174 176.179 176.000 0.009 0.000 1.047 419 Q CA 0.491 56.300 55.803 0.010 0.000 0.907 419 Q CB 0.517 29.249 28.738 -0.011 0.000 1.171 419 Q HN 0.657 nan 8.270 nan 0.000 0.381 420 K N 2.679 123.147 120.400 0.115 0.000 2.400 420 K HA 0.572 4.892 4.320 -0.000 0.000 0.246 420 K C -0.965 175.675 176.600 0.066 0.000 0.995 420 K CA -0.879 55.483 56.287 0.125 0.000 0.840 420 K CB 1.633 34.254 32.500 0.201 0.000 1.293 420 K HN 0.473 nan 8.250 nan 0.000 0.445 421 Q N 0.965 120.715 119.800 -0.083 0.000 2.359 421 Q HA 0.520 4.859 4.340 -0.000 0.000 0.274 421 Q C -1.248 174.395 176.000 -0.594 0.000 1.074 421 Q CA -0.736 54.861 55.803 -0.342 0.000 0.810 421 Q CB 2.826 31.258 28.738 -0.511 0.000 1.342 421 Q HN 0.527 nan 8.270 nan 0.000 0.427 422 I N 1.603 121.711 120.570 -0.770 0.000 2.468 422 I HA 0.403 4.573 4.170 -0.000 0.000 0.284 422 I C -0.882 175.066 176.117 -0.283 0.000 1.038 422 I CA -0.618 60.390 61.300 -0.487 0.000 1.083 422 I CB 1.071 38.646 38.000 -0.708 0.000 1.223 422 I HN 0.386 nan 8.210 nan 0.000 0.443 423 W N 5.038 126.440 121.300 0.170 0.000 2.509 423 W HA 0.559 5.219 4.660 -0.000 0.000 0.351 423 W C 0.140 176.742 176.519 0.139 0.000 1.107 423 W CA -0.752 56.684 57.345 0.152 0.000 1.264 423 W CB 1.878 31.405 29.460 0.112 0.000 1.312 423 W HN 0.334 nan 8.180 nan 0.000 0.608 424 R N 1.390 122.024 120.500 0.223 0.000 2.514 424 R HA 0.443 4.782 4.340 -0.000 0.000 0.301 424 R C -0.760 175.528 176.300 -0.020 0.000 0.962 424 R CA -0.907 55.107 56.100 -0.144 0.000 0.882 424 R CB 1.172 31.252 30.300 -0.367 0.000 1.143 424 R HN 0.336 nan 8.270 nan 0.000 0.452 425 I N 3.429 123.962 120.570 -0.061 0.000 2.505 425 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 425 I C -0.241 175.861 176.117 -0.026 0.000 1.104 425 I CA 0.898 62.193 61.300 -0.009 0.000 1.387 425 I CB 0.911 38.919 38.000 0.013 0.000 1.404 425 I HN 0.509 nan 8.210 nan 0.000 0.528 426 E N 4.775 124.972 120.200 -0.005 0.000 2.267 426 E HA 0.533 4.883 4.350 -0.000 0.000 0.248 426 E C 0.714 177.312 176.600 -0.002 0.000 0.899 426 E CA 0.014 56.411 56.400 -0.005 0.000 0.764 426 E CB 1.220 30.924 29.700 0.007 0.000 1.227 426 E HN 0.777 nan 8.360 nan 0.000 0.421 427 G N 2.773 111.569 108.800 -0.006 0.000 2.675 427 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.312 427 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.312 427 G C 0.986 175.883 174.900 -0.006 0.000 1.186 427 G CA 0.694 45.790 45.100 -0.005 0.000 0.965 427 G HN 0.793 nan 8.290 nan 0.000 0.548 428 S N 0.569 116.265 115.700 -0.007 0.000 2.603 428 S HA 0.364 4.833 4.470 -0.000 0.000 0.232 428 S C 0.531 175.121 174.600 -0.017 0.000 1.016 428 S CA 0.491 58.684 58.200 -0.011 0.000 0.976 428 S CB 0.257 63.450 63.200 -0.011 0.000 0.921 428 S HN 0.716 nan 8.310 nan 0.000 0.516 429 N N 1.971 120.663 118.700 -0.013 0.000 2.471 429 N HA 0.397 5.136 4.740 -0.000 0.000 0.288 429 N C -1.261 174.240 175.510 -0.015 0.000 1.220 429 N CA -0.634 52.403 53.050 -0.021 0.000 0.893 429 N CB 1.491 39.974 38.487 -0.006 0.000 1.256 429 N HN 0.378 nan 8.380 nan 0.000 0.534 430 K N -0.510 119.862 120.400 -0.046 0.000 2.235 430 K HA 0.565 4.884 4.320 -0.000 0.000 0.266 430 K C -1.129 175.549 176.600 0.129 0.000 0.980 430 K CA -0.679 55.607 56.287 -0.002 0.000 0.849 430 K CB 1.605 33.983 32.500 -0.203 0.000 1.098 430 K HN 0.068 nan 8.250 nan 0.000 0.445 431 V N 4.384 124.458 119.914 0.266 0.000 2.495 431 V HA 0.349 4.469 4.120 -0.000 0.000 0.298 431 V C -2.295 174.044 176.094 0.408 0.000 1.031 431 V CA -2.551 59.937 62.300 0.313 0.000 0.871 431 V CB 1.856 33.774 31.823 0.159 0.000 0.988 431 V HN 0.758 nan 8.190 nan 0.000 0.432 432 P HA 0.015 nan 4.420 nan 0.000 0.261 432 P C -0.508 176.858 177.300 0.111 0.000 1.173 432 P CA 0.367 63.536 63.100 0.114 0.000 0.760 432 P CB 0.329 32.089 31.700 0.100 0.000 0.783 433 V N 3.290 123.266 119.914 0.104 0.000 2.644 433 V HA 0.095 4.214 4.120 -0.000 0.000 0.295 433 V C 0.647 176.839 176.094 0.164 0.000 1.053 433 V CA -0.330 62.080 62.300 0.183 0.000 0.987 433 V CB 1.153 33.126 31.823 0.250 0.000 1.006 433 V HN 0.490 nan 8.190 nan 0.000 0.472 434 D N 5.405 125.857 120.400 0.087 0.000 2.451 434 D HA 0.082 4.722 4.640 -0.000 0.000 0.254 434 D C -1.614 174.574 176.300 -0.186 0.000 1.204 434 D CA -1.415 52.569 54.000 -0.028 0.000 0.896 434 D CB 1.435 42.226 40.800 -0.015 0.000 1.136 434 D HN 0.218 nan 8.370 nan 0.000 0.499 435 P HA -0.106 nan 4.420 nan 0.000 0.223 435 P C 0.814 177.712 177.300 -0.670 0.000 1.144 435 P CA 1.050 63.467 63.100 -1.138 0.000 0.783 435 P CB 0.142 31.387 31.700 -0.757 0.000 0.771 436 A N -0.574 122.046 122.820 -0.333 0.000 2.067 436 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 436 A C 1.878 179.366 177.584 -0.161 0.000 1.158 436 A CA 2.119 54.036 52.037 -0.199 0.000 0.661 436 A CB -1.379 17.545 19.000 -0.126 0.000 0.801 436 A HN 0.343 nan 8.150 nan 0.000 0.452 437 T N -5.082 109.383 114.554 -0.149 0.000 3.040 437 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 437 T C 0.361 174.995 174.700 -0.110 0.000 1.005 437 T CA -0.462 61.575 62.100 -0.104 0.000 0.906 437 T CB -0.554 68.281 68.868 -0.056 0.000 1.082 437 T HN 0.372 nan 8.240 nan 0.000 0.531 438 Y N 2.053 122.216 120.300 -0.229 0.000 2.969 438 Y HA 0.172 4.721 4.550 -0.000 0.000 0.339 438 Y C 1.910 177.543 175.900 -0.445 0.000 1.272 438 Y CA 0.639 58.577 58.100 -0.270 0.000 1.577 438 Y CB 0.039 38.471 38.460 -0.047 0.000 1.234 438 Y HN 0.522 nan 8.280 nan 0.000 0.590 439 G N 2.499 110.817 108.800 -0.803 0.000 2.259 439 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 439 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 439 G C -0.250 174.023 174.900 -1.045 0.000 1.001 439 G CA -0.374 43.927 45.100 -1.332 0.000 0.627 439 G HN 0.542 nan 8.290 nan 0.000 0.501 440 Q N -0.497 118.753 119.800 -0.917 0.000 2.230 440 Q HA 0.812 5.151 4.340 -0.000 0.000 0.248 440 Q C -0.818 174.487 176.000 -1.157 0.000 0.915 440 Q CA -0.129 55.151 55.803 -0.873 0.000 0.900 440 Q CB 1.270 29.658 28.738 -0.583 0.000 1.229 440 Q HN 0.324 nan 8.270 nan 0.000 0.439 441 F N 0.514 120.006 119.950 -0.764 0.000 2.622 441 F HA 0.297 4.824 4.527 -0.000 0.000 0.318 441 F C -1.295 174.318 175.800 -0.312 0.000 1.135 441 F CA -0.911 56.691 58.000 -0.663 0.000 1.015 441 F CB 1.149 39.524 39.000 -1.042 0.000 1.275 441 F HN 0.416 nan 8.300 nan 0.000 0.457 442 Y N 1.258 121.862 120.300 0.507 0.000 2.359 442 Y HA 0.343 4.892 4.550 -0.000 0.000 0.334 442 Y C 1.324 177.533 175.900 0.515 0.000 1.058 442 Y CA 0.040 58.435 58.100 0.493 0.000 1.244 442 Y CB 1.251 39.987 38.460 0.459 0.000 1.187 442 Y HN 0.802 nan 8.280 nan 0.000 0.510 443 G N 1.817 110.912 108.800 0.493 0.000 2.509 443 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 443 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 443 G C 1.487 176.524 174.900 0.229 0.000 1.124 443 G CA 0.648 45.949 45.100 0.335 0.000 0.776 443 G HN 0.894 nan 8.290 nan 0.000 0.547 444 G N -0.694 108.268 108.800 0.271 0.000 3.233 444 G HA2 0.273 4.233 3.960 -0.000 0.000 0.227 444 G HA3 0.273 4.233 3.960 -0.000 0.000 0.227 444 G C -0.183 174.821 174.900 0.173 0.000 1.175 444 G CA -0.205 44.993 45.100 0.163 0.000 0.781 444 G HN 0.274 nan 8.290 nan 0.000 0.542 445 D N -0.244 120.341 120.400 0.308 0.000 2.671 445 D HA 0.401 5.040 4.640 -0.000 0.000 0.232 445 D C -0.679 175.851 176.300 0.383 0.000 1.114 445 D CA -0.188 53.984 54.000 0.288 0.000 0.858 445 D CB 2.279 43.249 40.800 0.284 0.000 1.544 445 D HN -0.091 nan 8.370 nan 0.000 0.471 446 S N 0.762 116.587 115.700 0.208 0.000 2.616 446 S HA 0.546 5.016 4.470 -0.000 0.000 0.277 446 S C -0.860 173.958 174.600 0.364 0.000 1.234 446 S CA -0.404 57.968 58.200 0.287 0.000 1.028 446 S CB 0.618 63.894 63.200 0.126 0.000 0.988 446 S HN 0.274 nan 8.310 nan 0.000 0.522 447 Y N 0.007 120.536 120.300 0.382 0.000 2.638 447 Y HA 0.631 5.180 4.550 -0.000 0.000 0.339 447 Y C -0.194 175.930 175.900 0.372 0.000 1.084 447 Y CA -1.103 57.252 58.100 0.425 0.000 1.068 447 Y CB 1.036 39.846 38.460 0.583 0.000 1.294 447 Y HN 0.419 nan 8.280 nan 0.000 0.480 448 I N 2.701 123.606 120.570 0.558 0.000 2.608 448 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 448 I C -1.151 175.279 176.117 0.521 0.000 1.049 448 I CA -0.711 60.879 61.300 0.483 0.000 1.063 448 I CB 2.167 40.411 38.000 0.406 0.000 1.248 448 I HN 0.362 nan 8.210 nan 0.000 0.424 449 I N 6.366 127.198 120.570 0.437 0.000 2.448 449 I HA 0.227 4.397 4.170 -0.000 0.000 0.281 449 I C -0.789 175.544 176.117 0.359 0.000 1.027 449 I CA -0.646 60.861 61.300 0.345 0.000 1.111 449 I CB 1.862 40.050 38.000 0.313 0.000 1.236 449 I HN 0.314 nan 8.210 nan 0.000 0.452 450 L N 8.102 129.551 121.223 0.375 0.000 2.325 450 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 450 L C -1.059 175.968 176.870 0.261 0.000 1.089 450 L CA 0.119 55.154 54.840 0.326 0.000 0.836 450 L CB 0.020 42.322 42.059 0.405 0.000 1.184 450 L HN 0.436 nan 8.230 nan 0.000 0.444 451 Y N 5.079 125.466 120.300 0.145 0.000 2.342 451 Y HA 0.464 5.014 4.550 -0.001 0.000 0.338 451 Y C -0.422 175.594 175.900 0.194 0.000 0.965 451 Y CA -0.719 57.470 58.100 0.149 0.000 1.159 451 Y CB 0.757 39.325 38.460 0.179 0.000 1.157 451 Y HN 0.728 nan 8.280 nan 0.000 0.486 452 N N 6.099 124.471 118.700 -0.547 0.000 2.426 452 N HA 0.335 5.075 4.740 -0.000 0.000 0.275 452 N C -1.779 173.371 175.510 -0.599 0.000 1.019 452 N CA -0.416 52.382 53.050 -0.419 0.000 0.941 452 N CB 0.820 39.177 38.487 -0.217 0.000 1.123 452 N HN 0.598 nan 8.380 nan 0.000 0.486 453 Y N -0.580 119.468 120.300 -0.420 0.000 2.504 453 Y HA 0.546 5.096 4.550 -0.000 0.000 0.344 453 Y C -0.967 174.912 175.900 -0.036 0.000 1.023 453 Y CA -1.386 56.591 58.100 -0.205 0.000 1.020 453 Y CB 1.153 39.631 38.460 0.031 0.000 1.282 453 Y HN 0.285 nan 8.280 nan 0.000 0.454 454 R N 3.571 124.077 120.500 0.010 0.000 2.407 454 R HA 0.497 4.837 4.340 -0.000 0.000 0.303 454 R C -1.751 174.702 176.300 0.255 0.000 0.981 454 R CA -0.515 55.586 56.100 0.000 0.000 0.905 454 R CB 0.860 31.158 30.300 -0.003 0.000 1.099 454 R HN 1.008 nan 8.270 nan 0.000 0.459 455 H N 2.355 121.482 119.070 0.096 0.000 3.155 455 H HA 0.174 4.729 4.556 -0.000 0.000 0.328 455 H C -0.424 174.961 175.328 0.095 0.000 1.059 455 H CA 0.469 56.614 56.048 0.161 0.000 1.378 455 H CB 1.678 31.630 29.762 0.316 0.000 1.998 455 H HN 0.923 nan 8.280 nan 0.000 0.480 456 G N 2.644 111.272 108.800 -0.286 0.000 2.338 456 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.296 456 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.296 456 G C 1.274 176.147 174.900 -0.044 0.000 1.040 456 G CA 1.378 46.395 45.100 -0.138 0.000 1.004 456 G HN 1.764 nan 8.290 nan 0.000 0.509 457 G N -1.323 107.448 108.800 -0.048 0.000 2.228 457 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.270 457 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.270 457 G C 0.488 175.374 174.900 -0.024 0.000 0.976 457 G CA 1.330 46.412 45.100 -0.030 0.000 0.636 457 G HN 1.126 nan 8.290 nan 0.000 0.542 458 R N 0.482 120.974 120.500 -0.015 0.000 2.480 458 R HA 0.458 4.798 4.340 -0.000 0.000 0.306 458 R C 0.395 176.636 176.300 -0.099 0.000 0.958 458 R CA -0.580 55.497 56.100 -0.039 0.000 0.861 458 R CB 0.983 31.271 30.300 -0.019 0.000 1.171 458 R HN 0.417 nan 8.270 nan 0.000 0.445 459 Q N 0.512 120.220 119.800 -0.153 0.000 2.474 459 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 459 Q C 0.168 175.921 176.000 -0.411 0.000 1.048 459 Q CA 0.272 55.900 55.803 -0.291 0.000 0.922 459 Q CB 1.186 29.801 28.738 -0.204 0.000 1.288 459 Q HN 0.798 nan 8.270 nan 0.000 0.484 460 G N 0.239 108.597 108.800 -0.737 0.000 2.576 460 G HA2 0.392 4.351 3.960 -0.000 0.000 0.290 460 G HA3 0.392 4.351 3.960 -0.000 0.000 0.290 460 G C -1.873 172.743 174.900 -0.474 0.000 1.442 460 G CA -0.698 44.052 45.100 -0.585 0.000 0.792 460 G HN 0.465 nan 8.290 nan 0.000 0.491 461 Q N -0.501 119.266 119.800 -0.055 0.000 2.394 461 Q HA 0.673 5.013 4.340 -0.000 0.000 0.273 461 Q C -1.158 174.968 176.000 0.211 0.000 1.089 461 Q CA -0.871 54.986 55.803 0.090 0.000 0.812 461 Q CB 3.200 31.956 28.738 0.029 0.000 1.353 461 Q HN 0.457 nan 8.270 nan 0.000 0.438 462 I N 2.276 122.981 120.570 0.224 0.000 2.466 462 I HA 0.411 4.580 4.170 -0.000 0.000 0.289 462 I C -0.688 175.425 176.117 -0.008 0.000 1.026 462 I CA -0.778 60.549 61.300 0.045 0.000 1.078 462 I CB 1.780 39.736 38.000 -0.074 0.000 1.249 462 I HN 0.459 nan 8.210 nan 0.000 0.429 463 I N 6.533 127.069 120.570 -0.057 0.000 2.312 463 I HA 0.257 4.426 4.170 -0.000 0.000 0.290 463 I C -0.930 175.160 176.117 -0.044 0.000 1.008 463 I CA -0.570 60.744 61.300 0.023 0.000 1.226 463 I CB 0.622 38.666 38.000 0.073 0.000 1.371 463 I HN 0.378 nan 8.210 nan 0.000 0.468 464 Y N 4.490 124.891 120.300 0.168 0.000 2.323 464 Y HA 0.238 4.788 4.550 -0.000 0.000 0.331 464 Y C 0.426 176.439 175.900 0.188 0.000 1.092 464 Y CA -0.693 57.497 58.100 0.150 0.000 1.150 464 Y CB 0.989 39.521 38.460 0.120 0.000 1.200 464 Y HN 0.454 nan 8.280 nan 0.000 0.472 465 N N 3.308 122.215 118.700 0.345 0.000 2.898 465 N HA 0.122 4.862 4.740 -0.000 0.000 0.245 465 N C -1.553 174.121 175.510 0.273 0.000 1.185 465 N CA -0.466 52.747 53.050 0.271 0.000 0.879 465 N CB 0.242 38.830 38.487 0.169 0.000 1.157 465 N HN 0.605 nan 8.380 nan 0.000 0.503 466 W N 2.681 124.054 121.300 0.121 0.000 2.261 466 W HA 0.325 4.985 4.660 -0.000 0.000 0.323 466 W C -0.300 176.259 176.519 0.067 0.000 1.243 466 W CA -0.279 57.069 57.345 0.005 0.000 1.210 466 W CB 0.743 30.088 29.460 -0.193 0.000 1.149 466 W HN 0.304 nan 8.180 nan 0.000 0.562 467 Q N 5.501 124.876 119.800 -0.709 0.000 2.269 467 Q HA 0.455 4.795 4.340 -0.000 0.000 0.263 467 Q C -0.107 175.214 176.000 -1.131 0.000 0.983 467 Q CA -0.703 54.740 55.803 -0.600 0.000 0.777 467 Q CB 1.269 29.842 28.738 -0.275 0.000 1.273 467 Q HN 0.683 nan 8.270 nan 0.000 0.440 468 G N 1.478 109.708 108.800 -0.950 0.000 2.636 468 G HA2 0.331 4.291 3.960 -0.000 0.000 0.246 468 G HA3 0.331 4.291 3.960 -0.000 0.000 0.246 468 G C 0.791 175.484 174.900 -0.345 0.000 1.216 468 G CA 0.128 44.798 45.100 -0.717 0.000 0.854 468 G HN 0.856 nan 8.290 nan 0.000 0.572 469 A N -0.116 122.578 122.820 -0.210 0.000 1.933 469 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 469 A C 2.228 179.783 177.584 -0.049 0.000 1.175 469 A CA 1.765 53.730 52.037 -0.120 0.000 0.628 469 A CB -0.234 18.706 19.000 -0.100 0.000 0.814 469 A HN 0.523 nan 8.150 nan 0.000 0.444 470 Q N -0.103 119.687 119.800 -0.017 0.000 2.425 470 Q HA 0.189 4.529 4.340 -0.000 0.000 0.204 470 Q C 0.848 176.846 176.000 -0.002 0.000 0.933 470 Q CA 0.197 56.003 55.803 0.006 0.000 0.939 470 Q CB -0.079 28.679 28.738 0.033 0.000 1.044 470 Q HN 0.446 nan 8.270 nan 0.000 0.513 471 S N 1.422 117.114 115.700 -0.013 0.000 2.596 471 S HA 0.016 4.485 4.470 -0.000 0.000 0.298 471 S C 0.221 174.809 174.600 -0.020 0.000 1.255 471 S CA -0.043 58.151 58.200 -0.009 0.000 1.083 471 S CB -0.001 63.177 63.200 -0.036 0.000 0.837 471 S HN 0.460 nan 8.310 nan 0.000 0.499 472 T N 3.246 117.794 114.554 -0.010 0.000 2.899 472 T HA 0.257 4.606 4.350 -0.000 0.000 0.295 472 T C 1.202 175.893 174.700 -0.015 0.000 1.033 472 T CA -0.539 61.551 62.100 -0.016 0.000 1.084 472 T CB 0.729 69.589 68.868 -0.013 0.000 0.979 472 T HN 0.673 nan 8.240 nan 0.000 0.532 473 Q N 1.011 120.801 119.800 -0.017 0.000 2.152 473 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 473 Q C 1.712 177.707 176.000 -0.010 0.000 0.985 473 Q CA 2.136 57.930 55.803 -0.014 0.000 0.863 473 Q CB -0.356 28.374 28.738 -0.013 0.000 0.904 473 Q HN 0.769 nan 8.270 nan 0.000 0.422 474 D N 0.363 120.757 120.400 -0.009 0.000 2.144 474 D HA -0.140 4.499 4.640 -0.000 0.000 0.199 474 D C 1.533 177.830 176.300 -0.004 0.000 0.984 474 D CA 1.032 55.029 54.000 -0.007 0.000 0.834 474 D CB -0.047 40.748 40.800 -0.007 0.000 0.955 474 D HN 0.307 nan 8.370 nan 0.000 0.465 475 E N -0.062 120.136 120.200 -0.003 0.000 2.023 475 E HA -0.161 4.188 4.350 -0.000 0.000 0.196 475 E C 2.190 178.794 176.600 0.007 0.000 1.003 475 E CA 1.001 57.403 56.400 0.003 0.000 0.809 475 E CB 0.006 29.711 29.700 0.008 0.000 0.755 475 E HN 0.023 nan 8.360 nan 0.000 0.449 476 V N 1.186 121.100 119.914 0.001 0.000 2.282 476 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 476 V C 2.300 178.395 176.094 0.003 0.000 1.057 476 V CA 2.034 64.334 62.300 -0.000 0.000 1.032 476 V CB -0.863 30.952 31.823 -0.013 0.000 0.645 476 V HN 0.401 nan 8.190 nan 0.000 0.447 477 A N -0.334 122.485 122.820 -0.000 0.000 1.972 477 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 477 A C 2.364 179.948 177.584 0.000 0.000 1.169 477 A CA 2.030 54.067 52.037 -0.001 0.000 0.635 477 A CB -0.632 18.367 19.000 -0.003 0.000 0.810 477 A HN 0.602 nan 8.150 nan 0.000 0.446 478 A N 0.277 123.097 122.820 0.001 0.000 1.929 478 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 478 A C 2.417 180.002 177.584 0.001 0.000 1.176 478 A CA 1.839 53.875 52.037 -0.002 0.000 0.628 478 A CB -0.875 18.124 19.000 -0.003 0.000 0.816 478 A HN 0.892 nan 8.150 nan 0.000 0.444 479 S N 0.616 116.324 115.700 0.014 0.000 2.419 479 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 479 S C 2.019 176.630 174.600 0.019 0.000 1.019 479 S CA 1.242 59.459 58.200 0.027 0.000 0.982 479 S CB -0.703 62.529 63.200 0.053 0.000 0.789 479 S HN 0.842 nan 8.310 nan 0.000 0.490 480 A N 2.611 125.438 122.820 0.012 0.000 1.849 480 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 480 A C 2.214 179.796 177.584 -0.003 0.000 1.202 480 A CA 1.770 53.811 52.037 0.007 0.000 0.629 480 A CB -1.036 17.967 19.000 0.004 0.000 0.834 480 A HN 0.541 nan 8.150 nan 0.000 0.447 481 I N -0.435 120.130 120.570 -0.009 0.000 2.127 481 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 481 I C 2.515 178.614 176.117 -0.030 0.000 1.075 481 I CA 1.393 62.682 61.300 -0.018 0.000 1.334 481 I CB -0.493 37.495 38.000 -0.019 0.000 1.040 481 I HN 0.318 nan 8.210 nan 0.000 0.405 482 L N -0.021 121.180 121.223 -0.036 0.000 1.956 482 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 482 L C 2.710 179.539 176.870 -0.068 0.000 1.073 482 L CA 2.079 56.879 54.840 -0.066 0.000 0.762 482 L CB -1.109 40.911 42.059 -0.066 0.000 0.889 482 L HN 0.274 nan 8.230 nan 0.000 0.433 483 T N -0.131 114.406 114.554 -0.029 0.000 2.597 483 T HA -0.322 4.027 4.350 -0.000 0.000 0.267 483 T C 1.915 176.603 174.700 -0.020 0.000 1.053 483 T CA 1.748 63.842 62.100 -0.011 0.000 1.165 483 T CB -0.497 68.386 68.868 0.024 0.000 0.863 483 T HN 0.501 nan 8.240 nan 0.000 0.427 484 A N 0.872 123.682 122.820 -0.016 0.000 1.986 484 A HA -0.224 4.095 4.320 -0.000 0.000 0.220 484 A C 2.274 179.842 177.584 -0.027 0.000 1.171 484 A CA 1.931 53.959 52.037 -0.016 0.000 0.640 484 A CB -0.672 18.321 19.000 -0.012 0.000 0.811 484 A HN 0.603 nan 8.150 nan 0.000 0.451 485 Q N -1.421 118.353 119.800 -0.043 0.000 1.994 485 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 485 Q C 2.130 178.091 176.000 -0.065 0.000 0.976 485 Q CA 1.310 57.080 55.803 -0.054 0.000 0.828 485 Q CB -0.314 28.380 28.738 -0.073 0.000 0.894 485 Q HN 0.565 nan 8.270 nan 0.000 0.432 486 L N 1.501 122.668 121.223 -0.094 0.000 2.013 486 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 486 L C 1.717 178.559 176.870 -0.047 0.000 1.073 486 L CA 2.365 57.141 54.840 -0.107 0.000 0.753 486 L CB -0.741 41.229 42.059 -0.148 0.000 0.890 486 L HN 0.235 nan 8.230 nan 0.000 0.432 487 D N -0.976 119.407 120.400 -0.028 0.000 2.116 487 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 487 D C 2.057 178.351 176.300 -0.010 0.000 0.998 487 D CA 1.663 55.658 54.000 -0.008 0.000 0.836 487 D CB -0.056 40.742 40.800 -0.003 0.000 0.951 487 D HN 0.516 nan 8.370 nan 0.000 0.449 488 E N -0.016 120.175 120.200 -0.016 0.000 2.058 488 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 488 E C 2.061 178.653 176.600 -0.013 0.000 0.997 488 E CA 1.094 57.486 56.400 -0.014 0.000 0.801 488 E CB -0.193 29.497 29.700 -0.018 0.000 0.746 488 E HN 0.484 nan 8.360 nan 0.000 0.450 489 E N 0.655 120.843 120.200 -0.020 0.000 2.114 489 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 489 E C 1.851 178.448 176.600 -0.004 0.000 1.008 489 E CA 1.123 57.514 56.400 -0.015 0.000 0.810 489 E CB -0.064 29.620 29.700 -0.026 0.000 0.739 489 E HN 0.215 nan 8.360 nan 0.000 0.456 490 L N -0.638 120.585 121.223 -0.001 0.000 2.591 490 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 490 L C 1.281 178.152 176.870 0.001 0.000 1.133 490 L CA 0.319 55.162 54.840 0.006 0.000 0.880 490 L CB 0.271 42.338 42.059 0.014 0.000 1.033 490 L HN 0.360 nan 8.230 nan 0.000 0.450 491 G N 0.039 108.837 108.800 -0.002 0.000 2.171 491 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.238 491 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.238 491 G C 0.849 175.747 174.900 -0.002 0.000 1.039 491 G CA 0.076 45.175 45.100 -0.003 0.000 0.759 491 G HN 0.642 nan 8.290 nan 0.000 0.501 492 G N -0.998 107.802 108.800 -0.001 0.000 2.379 492 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.297 492 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.297 492 G C 1.367 176.268 174.900 0.002 0.000 1.004 492 G CA 1.971 47.072 45.100 0.001 0.000 0.921 492 G HN 2.238 nan 8.290 nan 0.000 0.511 493 T N -2.768 111.787 114.554 0.002 0.000 2.983 493 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 493 T C -0.346 174.358 174.700 0.008 0.000 1.037 493 T CA 0.635 62.735 62.100 0.001 0.000 1.142 493 T CB -0.263 68.600 68.868 -0.008 0.000 0.876 493 T HN 0.407 nan 8.240 nan 0.000 0.455 494 P HA 0.305 nan 4.420 nan 0.000 0.269 494 P C -0.638 176.675 177.300 0.022 0.000 1.217 494 P CA -0.187 62.930 63.100 0.027 0.000 0.783 494 P CB 0.665 32.386 31.700 0.035 0.000 0.898 495 V N 3.276 123.205 119.914 0.025 0.000 2.385 495 V HA 0.095 4.215 4.120 -0.000 0.000 0.269 495 V C 0.773 176.848 176.094 -0.031 0.000 1.043 495 V CA -0.377 61.923 62.300 0.000 0.000 0.906 495 V CB 0.583 32.405 31.823 -0.002 0.000 0.995 495 V HN 0.471 nan 8.190 nan 0.000 0.467 496 Q N 2.587 122.378 119.800 -0.016 0.000 2.299 496 Q HA 0.535 4.875 4.340 -0.000 0.000 0.246 496 Q C -0.024 175.968 176.000 -0.014 0.000 0.935 496 Q CA -0.102 55.695 55.803 -0.010 0.000 0.887 496 Q CB 1.799 30.544 28.738 0.011 0.000 1.223 496 Q HN 0.701 nan 8.270 nan 0.000 0.439 497 S N 1.867 117.573 115.700 0.010 0.000 2.545 497 S HA 0.260 4.729 4.470 -0.000 0.000 0.259 497 S C -1.123 173.566 174.600 0.150 0.000 1.092 497 S CA -0.625 57.616 58.200 0.068 0.000 1.054 497 S CB 0.637 63.871 63.200 0.058 0.000 1.146 497 S HN 0.509 nan 8.310 nan 0.000 0.447 498 R N 2.687 123.253 120.500 0.110 0.000 2.390 498 R HA 0.648 4.988 4.340 -0.000 0.000 0.291 498 R C -0.889 175.470 176.300 0.098 0.000 1.070 498 R CA -0.315 55.846 56.100 0.103 0.000 1.014 498 R CB 1.340 31.672 30.300 0.053 0.000 1.007 498 R HN 0.445 nan 8.270 nan 0.000 0.466 499 V N 3.710 123.676 119.914 0.087 0.000 2.841 499 V HA 0.361 4.480 4.120 -0.000 0.000 0.310 499 V C -0.602 175.419 176.094 -0.122 0.000 1.090 499 V CA -0.828 61.502 62.300 0.050 0.000 0.930 499 V CB 2.510 34.429 31.823 0.159 0.000 1.014 499 V HN 0.431 nan 8.190 nan 0.000 0.425 500 V N 2.676 122.498 119.914 -0.153 0.000 2.513 500 V HA 0.430 4.549 4.120 -0.000 0.000 0.299 500 V C 0.168 176.087 176.094 -0.293 0.000 1.035 500 V CA -0.844 61.279 62.300 -0.294 0.000 0.889 500 V CB 1.549 33.270 31.823 -0.170 0.000 0.988 500 V HN 0.990 nan 8.190 nan 0.000 0.440 501 Q N 2.651 122.134 119.800 -0.529 0.000 2.804 501 Q HA 0.147 4.486 4.340 -0.000 0.000 0.334 501 Q C 1.142 177.120 176.000 -0.036 0.000 1.105 501 Q CA 1.518 57.207 55.803 -0.190 0.000 1.128 501 Q CB -0.504 28.082 28.738 -0.253 0.000 0.972 501 Q HN 1.385 nan 8.270 nan 0.000 0.403 502 G N 3.823 112.659 108.800 0.059 0.000 2.218 502 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 502 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 502 G C 0.240 175.135 174.900 -0.008 0.000 0.994 502 G CA 0.120 45.225 45.100 0.009 0.000 0.637 502 G HN 0.567 nan 8.290 nan 0.000 0.505 503 K N 1.088 121.485 120.400 -0.004 0.000 2.455 503 K HA 0.338 4.658 4.320 -0.000 0.000 0.206 503 K C 0.265 176.866 176.600 0.001 0.000 1.027 503 K CA -0.207 56.073 56.287 -0.012 0.000 1.113 503 K CB 0.632 33.119 32.500 -0.023 0.000 0.850 503 K HN 0.502 nan 8.250 nan 0.000 0.503 504 E N 3.302 123.509 120.200 0.012 0.000 2.480 504 E HA 0.000 4.350 4.350 -0.000 0.000 0.258 504 E C -2.113 174.455 176.600 -0.054 0.000 0.984 504 E CA -0.941 55.441 56.400 -0.030 0.000 0.930 504 E CB -0.123 29.536 29.700 -0.069 0.000 0.936 504 E HN 0.106 nan 8.360 nan 0.000 0.466 505 P HA -0.037 nan 4.420 nan 0.000 0.272 505 P C 0.210 177.468 177.300 -0.070 0.000 1.240 505 P CA -0.134 62.947 63.100 -0.032 0.000 0.791 505 P CB 0.976 32.694 31.700 0.030 0.000 0.978 506 A N 1.265 124.058 122.820 -0.045 0.000 1.881 506 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 506 A C 2.337 179.867 177.584 -0.090 0.000 1.215 506 A CA 2.202 54.204 52.037 -0.058 0.000 0.648 506 A CB -2.142 16.839 19.000 -0.031 0.000 0.832 506 A HN 0.827 nan 8.150 nan 0.000 0.455 507 H N -0.603 118.380 119.070 -0.145 0.000 2.265 507 H HA -0.212 4.344 4.556 -0.000 0.000 0.293 507 H C 2.104 177.241 175.328 -0.317 0.000 1.089 507 H CA 2.224 58.156 56.048 -0.193 0.000 1.244 507 H CB -0.323 29.364 29.762 -0.124 0.000 1.355 507 H HN 0.394 nan 8.280 nan 0.000 0.485 508 L N 1.018 121.950 121.223 -0.486 0.000 2.043 508 L HA -0.220 4.119 4.340 -0.000 0.000 0.212 508 L C 2.279 178.777 176.870 -0.619 0.000 1.075 508 L CA 1.743 56.069 54.840 -0.856 0.000 0.752 508 L CB -0.831 40.595 42.059 -1.054 0.000 0.891 508 L HN 0.326 nan 8.230 nan 0.000 0.432 509 M N -0.610 118.774 119.600 -0.359 0.000 2.476 509 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 509 M C 2.227 178.401 176.300 -0.209 0.000 1.079 509 M CA 1.351 56.542 55.300 -0.182 0.000 1.104 509 M CB -1.432 31.103 32.600 -0.107 0.000 1.409 509 M HN 0.680 nan 8.290 nan 0.000 0.467 510 S N -0.331 115.157 115.700 -0.354 0.000 2.558 510 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 510 S C 1.572 175.896 174.600 -0.459 0.000 0.975 510 S CA 0.000 58.013 58.200 -0.312 0.000 0.912 510 S CB -0.379 62.667 63.200 -0.257 0.000 0.776 510 S HN 0.315 nan 8.310 nan 0.000 0.526 511 L N 0.740 121.467 121.223 -0.826 0.000 2.642 511 L HA 0.272 4.612 4.340 -0.000 0.000 0.236 511 L C 0.542 176.883 176.870 -0.881 0.000 1.169 511 L CA 1.165 55.406 54.840 -1.000 0.000 0.851 511 L CB -0.794 40.469 42.059 -1.327 0.000 0.968 511 L HN 0.436 nan 8.230 nan 0.000 0.453 512 F N -1.399 118.466 119.950 -0.142 0.000 2.698 512 F HA 0.387 4.914 4.527 -0.001 0.000 0.304 512 F C 1.624 177.381 175.800 -0.072 0.000 1.108 512 F CA -0.131 57.811 58.000 -0.096 0.000 1.263 512 F CB -0.020 38.908 39.000 -0.121 0.000 1.013 512 F HN -0.020 nan 8.300 nan 0.000 0.532 513 G N 0.991 109.804 108.800 0.021 0.000 2.338 513 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.296 513 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.296 513 G C 1.211 176.120 174.900 0.014 0.000 1.040 513 G CA 0.348 45.455 45.100 0.012 0.000 1.004 513 G HN 1.132 nan 8.290 nan 0.000 0.509 514 G N -1.171 107.633 108.800 0.007 0.000 2.347 514 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.247 514 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.247 514 G C 0.722 175.623 174.900 0.002 0.000 1.037 514 G CA 1.114 46.212 45.100 -0.002 0.000 0.622 514 G HN 1.233 nan 8.290 nan 0.000 0.521 515 K N 2.541 122.951 120.400 0.016 0.000 2.527 515 K HA 0.361 4.681 4.320 -0.000 0.000 0.278 515 K C -1.579 175.000 176.600 -0.035 0.000 0.981 515 K CA -0.558 55.719 56.287 -0.017 0.000 1.009 515 K CB 0.353 32.840 32.500 -0.023 0.000 0.895 515 K HN 0.352 nan 8.250 nan 0.000 0.493 516 P HA 0.030 nan 4.420 nan 0.000 0.274 516 P C -0.611 176.554 177.300 -0.226 0.000 1.237 516 P CA -0.359 62.667 63.100 -0.123 0.000 0.793 516 P CB 0.663 32.287 31.700 -0.127 0.000 0.977 517 M N 2.645 122.106 119.600 -0.231 0.000 2.146 517 M HA 0.255 4.735 4.480 -0.000 0.000 0.352 517 M C -0.588 175.534 176.300 -0.297 0.000 1.343 517 M CA -0.210 54.872 55.300 -0.365 0.000 1.115 517 M CB -0.333 32.071 32.600 -0.327 0.000 1.657 517 M HN 0.201 nan 8.290 nan 0.000 0.471 518 I N 6.250 126.596 120.570 -0.375 0.000 2.412 518 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 518 I C -0.835 175.040 176.117 -0.403 0.000 0.987 518 I CA -0.569 60.528 61.300 -0.338 0.000 1.180 518 I CB 1.637 39.386 38.000 -0.418 0.000 1.340 518 I HN 0.601 nan 8.210 nan 0.000 0.455 519 I N 6.245 126.694 120.570 -0.201 0.000 2.448 519 I HA 0.287 4.457 4.170 -0.000 0.000 0.281 519 I C -0.898 175.228 176.117 0.015 0.000 1.027 519 I CA -0.360 60.867 61.300 -0.122 0.000 1.111 519 I CB 0.778 38.801 38.000 0.039 0.000 1.236 519 I HN 0.398 nan 8.210 nan 0.000 0.452 520 Y N 4.579 124.935 120.300 0.093 0.000 2.359 520 Y HA 0.280 4.829 4.550 -0.001 0.000 0.334 520 Y C 0.820 176.826 175.900 0.175 0.000 1.058 520 Y CA -0.888 57.286 58.100 0.124 0.000 1.244 520 Y CB 0.700 39.175 38.460 0.026 0.000 1.187 520 Y HN 0.425 nan 8.280 nan 0.000 0.510 521 K N 2.308 122.839 120.400 0.218 0.000 2.518 521 K HA 0.291 4.611 4.320 -0.000 0.000 0.276 521 K C 0.693 177.439 176.600 0.243 0.000 0.974 521 K CA 1.393 57.772 56.287 0.154 0.000 0.986 521 K CB -0.157 32.357 32.500 0.024 0.000 0.901 521 K HN 0.902 nan 8.250 nan 0.000 0.497 522 G N 1.157 110.064 108.800 0.179 0.000 2.503 522 G HA2 0.222 4.182 3.960 -0.000 0.000 0.235 522 G HA3 0.222 4.182 3.960 -0.000 0.000 0.235 522 G C 0.418 175.408 174.900 0.149 0.000 1.179 522 G CA -0.258 44.922 45.100 0.134 0.000 0.944 522 G HN 1.582 nan 8.290 nan 0.000 0.580 523 G N -2.861 105.910 108.800 -0.047 0.000 2.217 523 G HA2 0.501 4.461 3.960 -0.000 0.000 0.173 523 G HA3 0.501 4.461 3.960 -0.000 0.000 0.173 523 G C -0.083 174.620 174.900 -0.328 0.000 1.324 523 G CA 0.778 45.715 45.100 -0.272 0.000 1.225 523 G HN 1.898 nan 8.290 nan 0.000 0.494 524 T N 0.199 114.657 114.554 -0.160 0.000 2.938 524 T HA 0.831 5.181 4.350 -0.000 0.000 0.285 524 T C 0.256 174.920 174.700 -0.061 0.000 1.028 524 T CA 0.620 62.649 62.100 -0.119 0.000 1.005 524 T CB 1.317 70.131 68.868 -0.090 0.000 1.157 524 T HN 1.774 nan 8.240 nan 0.000 0.550 531 T N 0.282 114.751 114.554 -0.142 0.000 2.750 531 T HA 0.837 5.187 4.350 -0.000 0.000 0.351 531 T C 0.214 174.885 174.700 -0.047 0.000 1.082 531 T CA 0.024 62.077 62.100 -0.079 0.000 1.022 531 T CB 0.572 69.401 68.868 -0.065 0.000 1.249 531 T HN 0.894 nan 8.240 nan 0.000 0.520 532 A N 1.425 124.232 122.820 -0.021 0.000 2.371 532 A HA 0.683 5.003 4.320 -0.000 0.000 0.311 532 A C -2.498 175.088 177.584 0.004 0.000 1.068 532 A CA -1.669 50.364 52.037 -0.007 0.000 0.744 532 A CB 0.580 19.576 19.000 -0.007 0.000 1.239 532 A HN 0.827 nan 8.150 nan 0.000 0.435 533 P HA 0.433 nan 4.420 nan 0.000 0.286 533 P C -0.062 177.247 177.300 0.014 0.000 1.321 533 P CA 0.052 63.158 63.100 0.010 0.000 0.790 533 P CB 1.018 32.704 31.700 -0.022 0.000 0.897 534 A N 3.558 126.390 122.820 0.019 0.000 2.513 534 A HA 0.157 4.477 4.320 -0.000 0.000 0.274 534 A C 1.336 178.936 177.584 0.026 0.000 1.115 534 A CA 0.122 52.169 52.037 0.017 0.000 0.792 534 A CB -0.472 18.536 19.000 0.013 0.000 1.053 534 A HN 0.584 nan 8.150 nan 0.000 0.515 535 S N 1.941 117.656 115.700 0.024 0.000 2.840 535 S HA 0.112 4.582 4.470 -0.000 0.000 0.235 535 S C 0.322 174.942 174.600 0.033 0.000 0.968 535 S CA 0.201 58.420 58.200 0.031 0.000 1.026 535 S CB -0.443 62.770 63.200 0.021 0.000 0.788 535 S HN 0.575 nan 8.310 nan 0.000 0.487 536 T N 4.144 118.714 114.554 0.027 0.000 2.874 536 T HA 0.446 4.796 4.350 -0.000 0.000 0.321 536 T C -0.198 174.515 174.700 0.023 0.000 1.075 536 T CA -0.757 61.356 62.100 0.022 0.000 0.966 536 T CB 0.342 69.212 68.868 0.004 0.000 1.001 536 T HN 0.620 nan 8.240 nan 0.000 0.476 537 R N 2.395 122.928 120.500 0.055 0.000 2.502 537 R HA 0.639 4.979 4.340 -0.000 0.000 0.298 537 R C -1.503 174.861 176.300 0.106 0.000 1.018 537 R CA -1.093 55.043 56.100 0.061 0.000 0.899 537 R CB 0.989 31.365 30.300 0.127 0.000 1.181 537 R HN 0.289 nan 8.270 nan 0.000 0.444 538 L N 3.280 124.500 121.223 -0.005 0.000 2.334 538 L HA 0.563 4.903 4.340 -0.000 0.000 0.277 538 L C -1.412 175.435 176.870 -0.038 0.000 1.075 538 L CA -0.593 54.277 54.840 0.050 0.000 0.804 538 L CB 0.831 42.887 42.059 -0.005 0.000 1.174 538 L HN 0.650 nan 8.230 nan 0.000 0.438 539 F N 3.356 123.364 119.950 0.097 0.000 2.539 539 F HA 0.406 4.933 4.527 -0.000 0.000 0.328 539 F C 0.014 175.760 175.800 -0.091 0.000 1.148 539 F CA -0.452 57.564 58.000 0.028 0.000 0.940 539 F CB 1.605 40.615 39.000 0.015 0.000 1.194 539 F HN 0.459 nan 8.300 nan 0.000 0.438 540 Q N 3.124 122.857 119.800 -0.111 0.000 2.261 540 Q HA 0.641 4.981 4.340 -0.000 0.000 0.252 540 Q C -1.567 174.205 176.000 -0.380 0.000 0.915 540 Q CA -0.453 54.961 55.803 -0.648 0.000 0.915 540 Q CB 1.580 30.029 28.738 -0.482 0.000 1.204 540 Q HN 0.545 nan 8.270 nan 0.000 0.421 541 V N 5.317 124.951 119.914 -0.466 0.000 2.443 541 V HA 0.508 4.628 4.120 -0.000 0.000 0.293 541 V C -0.559 175.423 176.094 -0.187 0.000 1.021 541 V CA -0.658 61.511 62.300 -0.219 0.000 0.848 541 V CB 1.579 33.323 31.823 -0.132 0.000 0.998 541 V HN 0.771 nan 8.190 nan 0.000 0.424 542 R N 3.583 124.003 120.500 -0.132 0.000 2.686 542 R HA 0.868 5.207 4.340 -0.000 0.000 0.283 542 R C -0.949 175.310 176.300 -0.068 0.000 0.978 542 R CA -0.376 55.667 56.100 -0.095 0.000 0.897 542 R CB 2.107 32.353 30.300 -0.089 0.000 1.192 542 R HN 0.773 nan 8.270 nan 0.000 0.457 543 A N 3.319 126.109 122.820 -0.051 0.000 2.342 543 A HA 0.385 4.704 4.320 -0.000 0.000 0.323 543 A C -0.703 176.860 177.584 -0.035 0.000 1.125 543 A CA -0.995 51.016 52.037 -0.044 0.000 0.785 543 A CB 1.084 20.060 19.000 -0.039 0.000 1.221 543 A HN 0.932 nan 8.150 nan 0.000 0.463 544 N N 1.222 119.900 118.700 -0.036 0.000 2.322 544 N HA 0.131 4.871 4.740 -0.000 0.000 0.270 544 N C 0.910 176.403 175.510 -0.028 0.000 1.286 544 N CA 0.297 53.328 53.050 -0.032 0.000 0.948 544 N CB -0.164 38.301 38.487 -0.037 0.000 1.164 544 N HN 0.301 nan 8.380 nan 0.000 0.551 545 S N -0.669 115.014 115.700 -0.027 0.000 2.365 545 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 545 S C 1.674 176.257 174.600 -0.028 0.000 1.039 545 S CA 1.685 59.869 58.200 -0.027 0.000 1.033 545 S CB -0.829 62.354 63.200 -0.028 0.000 0.887 545 S HN 0.798 nan 8.310 nan 0.000 0.447 546 A N -0.091 122.712 122.820 -0.029 0.000 2.235 546 A HA 0.450 4.770 4.320 -0.000 0.000 0.208 546 A C 1.708 179.274 177.584 -0.031 0.000 1.172 546 A CA 1.101 53.121 52.037 -0.029 0.000 0.786 546 A CB -0.769 18.214 19.000 -0.029 0.000 0.804 546 A HN 0.939 nan 8.150 nan 0.000 0.479 547 G N -2.082 106.699 108.800 -0.032 0.000 2.194 547 G HA2 0.081 4.041 3.960 -0.000 0.000 0.236 547 G HA3 0.081 4.041 3.960 -0.000 0.000 0.236 547 G C 0.480 175.357 174.900 -0.038 0.000 0.987 547 G CA 0.120 45.200 45.100 -0.033 0.000 0.635 547 G HN 1.638 nan 8.290 nan 0.000 0.520 548 A N 0.846 123.641 122.820 -0.042 0.000 2.522 548 A HA 0.566 4.886 4.320 -0.000 0.000 0.256 548 A C 0.650 178.204 177.584 -0.050 0.000 1.086 548 A CA 1.510 53.519 52.037 -0.047 0.000 0.763 548 A CB 0.126 19.094 19.000 -0.054 0.000 1.024 548 A HN 0.776 nan 8.150 nan 0.000 0.502 549 T N 3.835 118.357 114.554 -0.053 0.000 2.797 549 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 549 T C 0.032 174.685 174.700 -0.078 0.000 0.991 549 T CA -0.309 61.753 62.100 -0.063 0.000 0.979 549 T CB 0.878 69.709 68.868 -0.062 0.000 0.943 549 T HN 0.688 nan 8.240 nan 0.000 0.444 550 R N 1.327 121.779 120.500 -0.080 0.000 2.562 550 R HA 0.726 5.066 4.340 -0.000 0.000 0.298 550 R C -0.855 175.395 176.300 -0.082 0.000 0.961 550 R CA -0.754 55.294 56.100 -0.088 0.000 0.881 550 R CB 1.818 32.076 30.300 -0.069 0.000 1.159 550 R HN 0.676 nan 8.270 nan 0.000 0.450 551 A N 3.107 125.882 122.820 -0.076 0.000 2.328 551 A HA 0.508 4.827 4.320 -0.000 0.000 0.318 551 A C -0.666 176.979 177.584 0.102 0.000 1.347 551 A CA -0.596 51.435 52.037 -0.010 0.000 0.842 551 A CB 0.715 19.684 19.000 -0.051 0.000 1.148 551 A HN 0.413 nan 8.150 nan 0.000 0.499 552 V N 1.768 121.730 119.914 0.080 0.000 2.581 552 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 552 V C 0.243 176.290 176.094 -0.079 0.000 1.041 552 V CA -0.763 61.556 62.300 0.031 0.000 0.907 552 V CB 1.699 33.508 31.823 -0.023 0.000 0.994 552 V HN 0.925 nan 8.190 nan 0.000 0.442 553 E N 2.663 122.694 120.200 -0.281 0.000 2.130 553 E HA 0.486 4.836 4.350 -0.000 0.000 0.284 553 E C -0.397 176.024 176.600 -0.298 0.000 1.018 553 E CA -0.436 55.559 56.400 -0.676 0.000 0.817 553 E CB 1.524 30.682 29.700 -0.903 0.000 1.078 553 E HN 0.713 nan 8.360 nan 0.000 0.396 554 V N 2.187 121.969 119.914 -0.220 0.000 3.211 554 V HA 0.436 4.556 4.120 -0.000 0.000 0.319 554 V C -0.036 176.005 176.094 -0.087 0.000 1.096 554 V CA -1.132 61.118 62.300 -0.084 0.000 1.029 554 V CB 1.141 32.978 31.823 0.023 0.000 1.137 554 V HN 0.623 nan 8.190 nan 0.000 0.453 555 L N 3.283 124.486 121.223 -0.033 0.000 2.455 555 L HA 0.362 4.701 4.340 -0.000 0.000 0.272 555 L C -1.507 175.343 176.870 -0.034 0.000 1.174 555 L CA -1.030 53.794 54.840 -0.025 0.000 0.869 555 L CB 0.509 42.572 42.059 0.008 0.000 1.130 555 L HN 0.628 nan 8.230 nan 0.000 0.474 556 P HA -0.085 nan 4.420 nan 0.000 0.288 556 P C -0.157 177.106 177.300 -0.062 0.000 1.448 556 P CA 0.637 63.704 63.100 -0.056 0.000 0.764 556 P CB -0.182 31.494 31.700 -0.040 0.000 1.472 557 K N -0.122 120.253 120.400 -0.043 0.000 2.679 557 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 557 K C 1.397 177.965 176.600 -0.055 0.000 1.040 557 K CA 0.063 56.334 56.287 -0.026 0.000 1.002 557 K CB 0.205 32.710 32.500 0.007 0.000 1.276 557 K HN -0.099 nan 8.250 nan 0.000 0.492 558 A N -0.227 122.590 122.820 -0.005 0.000 2.009 558 A HA 0.164 4.483 4.320 -0.000 0.000 0.197 558 A C 1.762 179.390 177.584 0.073 0.000 1.471 558 A CA 0.638 52.699 52.037 0.040 0.000 0.973 558 A CB -0.199 18.896 19.000 0.157 0.000 1.020 558 A HN 0.710 nan 8.150 nan 0.000 0.476 559 G N -0.112 108.729 108.800 0.068 0.000 2.882 559 G HA2 0.252 4.211 3.960 -0.000 0.000 0.206 559 G HA3 0.252 4.211 3.960 -0.000 0.000 0.206 559 G C 1.144 176.045 174.900 0.002 0.000 1.155 559 G CA 0.999 46.148 45.100 0.082 0.000 0.800 559 G HN 0.689 nan 8.290 nan 0.000 0.524 560 A N -0.036 122.733 122.820 -0.085 0.000 2.072 560 A HA 0.420 4.740 4.320 -0.000 0.000 0.216 560 A C 1.251 178.615 177.584 -0.367 0.000 1.156 560 A CA 0.032 51.987 52.037 -0.137 0.000 0.701 560 A CB -0.059 18.885 19.000 -0.093 0.000 0.816 560 A HN 0.348 nan 8.150 nan 0.000 0.458 561 L N 0.324 121.094 121.223 -0.756 0.000 2.466 561 L HA 0.360 4.700 4.340 -0.000 0.000 0.257 561 L C 0.076 176.295 176.870 -1.085 0.000 1.189 561 L CA -0.414 53.438 54.840 -1.646 0.000 0.813 561 L CB 0.306 41.081 42.059 -2.140 0.000 1.118 561 L HN 0.601 nan 8.230 nan 0.000 0.471 562 N N -2.421 115.773 118.700 -0.843 0.000 2.484 562 N HA 0.215 4.955 4.740 -0.000 0.000 0.269 562 N C -0.426 175.109 175.510 0.040 0.000 1.237 562 N CA -0.745 52.121 53.050 -0.306 0.000 0.838 562 N CB 1.534 39.956 38.487 -0.108 0.000 1.593 562 N HN 0.355 nan 8.380 nan 0.000 0.485 563 S N -0.038 115.728 115.700 0.111 0.000 2.474 563 S HA -0.070 4.399 4.470 -0.000 0.000 0.235 563 S C 1.058 175.762 174.600 0.173 0.000 0.997 563 S CA 0.463 58.817 58.200 0.257 0.000 0.949 563 S CB -0.631 62.687 63.200 0.196 0.000 0.766 563 S HN 0.722 nan 8.310 nan 0.000 0.517 564 N N 0.526 119.278 118.700 0.086 0.000 2.422 564 N HA -0.007 4.732 4.740 -0.000 0.000 0.181 564 N C -0.799 174.752 175.510 0.068 0.000 1.080 564 N CA 0.427 53.494 53.050 0.028 0.000 0.893 564 N CB 0.313 38.749 38.487 -0.085 0.000 0.973 564 N HN 0.282 nan 8.380 nan 0.000 0.456 565 D N -0.525 119.981 120.400 0.176 0.000 2.414 565 D HA 0.468 5.108 4.640 -0.000 0.000 0.241 565 D C -0.770 175.695 176.300 0.274 0.000 1.008 565 D CA -0.456 53.614 54.000 0.116 0.000 1.001 565 D CB 1.737 42.491 40.800 -0.076 0.000 1.277 565 D HN 0.051 nan 8.370 nan 0.000 0.538 566 A N 0.324 123.215 122.820 0.119 0.000 2.312 566 A HA 0.716 5.035 4.320 -0.000 0.000 0.328 566 A C -1.121 176.555 177.584 0.153 0.000 1.158 566 A CA -0.387 51.798 52.037 0.247 0.000 0.821 566 A CB 0.282 19.341 19.000 0.099 0.000 1.170 566 A HN 0.418 nan 8.150 nan 0.000 0.490 567 F N 0.380 120.554 119.950 0.373 0.000 2.577 567 F HA 0.581 5.108 4.527 -0.001 0.000 0.318 567 F C -0.148 175.793 175.800 0.235 0.000 1.065 567 F CA -0.660 57.475 58.000 0.224 0.000 0.929 567 F CB 2.629 41.654 39.000 0.042 0.000 1.237 567 F HN 0.282 nan 8.300 nan 0.000 0.468 568 V N 4.026 124.159 119.914 0.365 0.000 2.409 568 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 568 V C -0.263 175.996 176.094 0.274 0.000 1.017 568 V CA -0.622 61.847 62.300 0.282 0.000 0.841 568 V CB 1.518 33.436 31.823 0.159 0.000 1.003 568 V HN 0.561 nan 8.190 nan 0.000 0.426 569 L N 4.262 125.619 121.223 0.223 0.000 2.439 569 L HA 0.651 4.991 4.340 -0.000 0.000 0.259 569 L C 0.073 177.048 176.870 0.175 0.000 1.129 569 L CA -0.319 54.608 54.840 0.145 0.000 0.803 569 L CB 1.331 43.418 42.059 0.046 0.000 1.161 569 L HN 0.537 nan 8.230 nan 0.000 0.462 570 K N 0.468 120.948 120.400 0.134 0.000 2.575 570 K HA 0.335 4.655 4.320 -0.000 0.000 0.255 570 K C -1.346 175.299 176.600 0.075 0.000 0.953 570 K CA -0.460 55.888 56.287 0.101 0.000 0.840 570 K CB 1.826 34.383 32.500 0.095 0.000 1.303 570 K HN 0.729 nan 8.250 nan 0.000 0.438 571 T N -0.042 114.547 114.554 0.058 0.000 2.930 571 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 571 T C -2.315 172.395 174.700 0.017 0.000 1.052 571 T CA -1.915 60.209 62.100 0.040 0.000 1.017 571 T CB 1.728 70.627 68.868 0.053 0.000 1.137 571 T HN 0.265 nan 8.240 nan 0.000 0.511 572 P HA 0.062 nan 4.420 nan 0.000 0.242 572 P C 1.191 178.487 177.300 -0.007 0.000 1.197 572 P CA 0.320 63.421 63.100 0.001 0.000 0.765 572 P CB -0.040 31.662 31.700 0.003 0.000 0.936 573 S N -0.478 115.220 115.700 -0.004 0.000 2.291 573 S HA 0.326 4.796 4.470 -0.000 0.000 0.185 573 S C 1.182 175.752 174.600 -0.050 0.000 0.996 573 S CA 0.141 58.332 58.200 -0.015 0.000 0.997 573 S CB -1.165 62.036 63.200 0.002 0.000 0.899 573 S HN 0.117 nan 8.310 nan 0.000 0.493 574 A N 0.852 123.629 122.820 -0.072 0.000 2.271 574 A HA 0.800 5.120 4.320 -0.000 0.000 0.288 574 A C -0.111 177.341 177.584 -0.221 0.000 1.094 574 A CA -0.292 51.615 52.037 -0.217 0.000 0.828 574 A CB 0.479 19.255 19.000 -0.373 0.000 1.091 574 A HN 1.432 nan 8.150 nan 0.000 0.493 575 A N 0.944 123.555 122.820 -0.348 0.000 2.768 575 A HA 0.577 4.897 4.320 -0.000 0.000 0.299 575 A C -1.247 176.249 177.584 -0.146 0.000 1.171 575 A CA -0.410 51.531 52.037 -0.161 0.000 0.759 575 A CB -0.042 18.913 19.000 -0.075 0.000 1.267 575 A HN 0.672 nan 8.150 nan 0.000 0.421 576 Y N 1.245 121.595 120.300 0.082 0.000 2.313 576 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 576 Y C 0.488 176.499 175.900 0.185 0.000 1.071 576 Y CA -0.620 57.578 58.100 0.162 0.000 1.169 576 Y CB 1.346 39.986 38.460 0.301 0.000 1.192 576 Y HN 0.578 nan 8.280 nan 0.000 0.487 577 L N 5.295 126.700 121.223 0.303 0.000 2.352 577 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 577 L C -0.861 176.191 176.870 0.303 0.000 1.109 577 L CA -0.556 54.435 54.840 0.250 0.000 0.952 577 L CB -0.010 42.125 42.059 0.126 0.000 1.314 577 L HN 0.823 nan 8.230 nan 0.000 0.427 578 W N 5.554 126.991 121.300 0.227 0.000 2.368 578 W HA 0.356 5.015 4.660 -0.000 0.000 0.316 578 W C -0.790 175.812 176.519 0.138 0.000 1.375 578 W CA -0.124 57.333 57.345 0.186 0.000 1.261 578 W CB 0.848 30.471 29.460 0.271 0.000 1.298 578 W HN 0.112 nan 8.180 nan 0.000 0.539 579 V N 7.365 127.003 119.914 -0.460 0.000 2.532 579 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 579 V C 0.862 176.345 176.094 -1.019 0.000 1.041 579 V CA -0.539 61.499 62.300 -0.436 0.000 0.926 579 V CB 1.107 32.758 31.823 -0.288 0.000 0.992 579 V HN 0.706 nan 8.190 nan 0.000 0.457 580 G N 1.948 110.470 108.800 -0.462 0.000 2.451 580 G HA2 0.421 4.381 3.960 -0.000 0.000 0.303 580 G HA3 0.421 4.381 3.960 -0.000 0.000 0.303 580 G C 0.767 175.554 174.900 -0.188 0.000 1.166 580 G CA 0.010 44.918 45.100 -0.321 0.000 0.884 580 G HN 0.699 nan 8.290 nan 0.000 0.514 581 T N 0.505 114.998 114.554 -0.102 0.000 3.023 581 T HA 0.046 4.395 4.350 -0.000 0.000 0.266 581 T C 1.973 176.663 174.700 -0.017 0.000 1.093 581 T CA 1.062 63.126 62.100 -0.060 0.000 1.129 581 T CB 0.259 69.116 68.868 -0.019 0.000 0.899 581 T HN 0.594 nan 8.240 nan 0.000 0.491 582 G N 0.631 109.436 108.800 0.009 0.000 3.337 582 G HA2 0.558 4.518 3.960 -0.000 0.000 0.246 582 G HA3 0.558 4.518 3.960 -0.000 0.000 0.246 582 G C 0.423 175.331 174.900 0.013 0.000 1.131 582 G CA -0.051 45.060 45.100 0.018 0.000 0.773 582 G HN 0.607 nan 8.290 nan 0.000 0.544 583 A N 0.451 123.272 122.820 0.002 0.000 2.346 583 A HA 0.700 5.019 4.320 -0.000 0.000 0.252 583 A C 0.792 178.368 177.584 -0.013 0.000 1.089 583 A CA 0.371 52.409 52.037 0.001 0.000 0.797 583 A CB 0.668 19.669 19.000 0.001 0.000 1.047 583 A HN 0.840 nan 8.150 nan 0.000 0.494 584 S N -1.121 114.570 115.700 -0.015 0.000 2.726 584 S HA 0.360 4.830 4.470 -0.000 0.000 0.308 584 S C 0.797 175.383 174.600 -0.024 0.000 1.115 584 S CA 0.164 58.352 58.200 -0.019 0.000 0.965 584 S CB 1.298 64.487 63.200 -0.018 0.000 1.145 584 S HN 0.770 nan 8.310 nan 0.000 0.532 585 E N 0.435 120.620 120.200 -0.024 0.000 2.085 585 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 585 E C 2.159 178.743 176.600 -0.027 0.000 0.994 585 E CA 1.350 57.734 56.400 -0.025 0.000 0.801 585 E CB -0.543 29.142 29.700 -0.024 0.000 0.743 585 E HN 0.782 nan 8.360 nan 0.000 0.453 586 A N 1.009 123.812 122.820 -0.027 0.000 1.948 586 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 586 A C 1.895 179.458 177.584 -0.036 0.000 1.177 586 A CA 1.883 53.901 52.037 -0.031 0.000 0.636 586 A CB -0.468 18.514 19.000 -0.031 0.000 0.815 586 A HN 0.315 nan 8.150 nan 0.000 0.449 587 E N -0.502 119.679 120.200 -0.033 0.000 2.076 587 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 587 E C 2.064 178.648 176.600 -0.027 0.000 0.979 587 E CA 0.968 57.346 56.400 -0.036 0.000 0.807 587 E CB -0.079 29.603 29.700 -0.031 0.000 0.761 587 E HN 0.575 nan 8.360 nan 0.000 0.454 588 K N 0.299 120.686 120.400 -0.022 0.000 2.001 588 K HA -0.165 4.154 4.320 -0.000 0.000 0.214 588 K C 2.313 178.900 176.600 -0.023 0.000 1.050 588 K CA 1.955 58.231 56.287 -0.018 0.000 0.934 588 K CB -0.428 32.058 32.500 -0.024 0.000 0.718 588 K HN 0.071 nan 8.250 nan 0.000 0.443 589 T N 0.332 114.868 114.554 -0.029 0.000 2.624 589 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 589 T C 1.955 176.629 174.700 -0.043 0.000 1.041 589 T CA 1.824 63.903 62.100 -0.034 0.000 1.159 589 T CB -0.831 68.017 68.868 -0.034 0.000 0.863 589 T HN 0.551 nan 8.240 nan 0.000 0.434 590 G N 0.801 109.571 108.800 -0.050 0.000 2.408 590 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 590 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 590 G C 1.843 176.696 174.900 -0.078 0.000 1.150 590 G CA 0.937 45.996 45.100 -0.069 0.000 0.776 590 G HN 0.613 nan 8.290 nan 0.000 0.542 591 A N 0.528 123.315 122.820 -0.055 0.000 1.883 591 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 591 A C 2.306 179.859 177.584 -0.052 0.000 1.186 591 A CA 2.182 54.194 52.037 -0.042 0.000 0.624 591 A CB -0.571 18.436 19.000 0.011 0.000 0.822 591 A HN 0.413 nan 8.150 nan 0.000 0.444 592 Q N -0.667 119.109 119.800 -0.040 0.000 2.061 592 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 592 Q C 2.081 178.043 176.000 -0.063 0.000 0.984 592 Q CA 1.795 57.572 55.803 -0.042 0.000 0.846 592 Q CB -0.149 28.569 28.738 -0.033 0.000 0.902 592 Q HN 0.660 nan 8.270 nan 0.000 0.421 593 E N 0.335 120.492 120.200 -0.072 0.000 2.209 593 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 593 E C 1.978 178.507 176.600 -0.117 0.000 0.993 593 E CA 0.648 56.997 56.400 -0.086 0.000 0.819 593 E CB -0.170 29.479 29.700 -0.085 0.000 0.745 593 E HN 0.420 nan 8.360 nan 0.000 0.477 594 L N 0.577 121.714 121.223 -0.144 0.000 1.988 594 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 594 L C 2.489 179.254 176.870 -0.175 0.000 1.071 594 L CA 1.082 55.797 54.840 -0.209 0.000 0.744 594 L CB -0.339 41.548 42.059 -0.287 0.000 0.893 594 L HN 0.132 nan 8.230 nan 0.000 0.433 595 L N -0.275 120.868 121.223 -0.134 0.000 2.051 595 L HA -0.312 4.028 4.340 -0.000 0.000 0.214 595 L C 2.748 179.568 176.870 -0.083 0.000 1.076 595 L CA 1.496 56.278 54.840 -0.096 0.000 0.758 595 L CB -0.673 41.351 42.059 -0.058 0.000 0.890 595 L HN 0.295 nan 8.230 nan 0.000 0.433 596 R N -0.024 120.428 120.500 -0.079 0.000 2.122 596 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 596 R C 2.167 178.423 176.300 -0.074 0.000 1.129 596 R CA 2.098 58.156 56.100 -0.070 0.000 0.925 596 R CB -1.040 29.219 30.300 -0.068 0.000 0.850 596 R HN 0.118 nan 8.270 nan 0.000 0.431 597 V N 0.245 120.105 119.914 -0.090 0.000 2.407 597 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 597 V C 1.999 178.050 176.094 -0.072 0.000 1.055 597 V CA 1.517 63.767 62.300 -0.082 0.000 1.049 597 V CB -0.416 31.349 31.823 -0.097 0.000 0.662 597 V HN 0.280 nan 8.190 nan 0.000 0.455 598 L N 0.267 121.435 121.223 -0.092 0.000 2.465 598 L HA 0.096 4.435 4.340 -0.000 0.000 0.224 598 L C 1.161 177.994 176.870 -0.063 0.000 1.145 598 L CA 1.004 55.792 54.840 -0.087 0.000 0.834 598 L CB -0.906 41.078 42.059 -0.124 0.000 0.944 598 L HN 0.417 nan 8.230 nan 0.000 0.451 599 R N -1.047 119.418 120.500 -0.058 0.000 3.084 599 R HA -0.105 4.234 4.340 -0.000 0.000 0.258 599 R C -0.235 176.040 176.300 -0.042 0.000 0.914 599 R CA 0.578 56.651 56.100 -0.046 0.000 0.646 599 R CB -2.403 27.872 30.300 -0.040 0.000 1.330 599 R HN 0.343 nan 8.270 nan 0.000 0.465 600 A N 0.669 123.462 122.820 -0.045 0.000 2.606 600 A HA 0.645 4.965 4.320 -0.000 0.000 0.293 600 A C -1.420 176.139 177.584 -0.043 0.000 1.082 600 A CA -0.775 51.236 52.037 -0.042 0.000 0.685 600 A CB 1.926 20.902 19.000 -0.040 0.000 1.284 600 A HN 0.142 nan 8.150 nan 0.000 0.408 601 Q N 1.632 121.405 119.800 -0.046 0.000 2.347 601 Q HA 0.569 4.909 4.340 -0.000 0.000 0.262 601 Q C -2.415 173.555 176.000 -0.050 0.000 0.980 601 Q CA -1.862 53.914 55.803 -0.045 0.000 0.867 601 Q CB 1.453 30.165 28.738 -0.044 0.000 1.242 601 Q HN 0.600 nan 8.270 nan 0.000 0.453 602 P HA 0.149 nan 4.420 nan 0.000 0.274 602 P C -0.967 176.318 177.300 -0.025 0.000 1.237 602 P CA -0.312 62.777 63.100 -0.019 0.000 0.793 602 P CB 0.943 32.642 31.700 -0.002 0.000 0.977 603 V N 2.436 122.350 119.914 -0.001 0.000 2.385 603 V HA 0.131 4.250 4.120 -0.000 0.000 0.277 603 V C 0.370 176.514 176.094 0.084 0.000 1.012 603 V CA -0.441 61.869 62.300 0.016 0.000 0.832 603 V CB 0.946 32.745 31.823 -0.040 0.000 1.028 603 V HN 0.499 nan 8.190 nan 0.000 0.436 604 Q N 3.356 123.183 119.800 0.046 0.000 2.337 604 Q HA 0.189 4.529 4.340 -0.000 0.000 0.255 604 Q C -0.269 175.741 176.000 0.016 0.000 1.205 604 Q CA 0.076 55.899 55.803 0.033 0.000 0.902 604 Q CB 0.972 29.709 28.738 -0.001 0.000 1.433 604 Q HN 0.639 nan 8.270 nan 0.000 0.471 605 V N 1.269 121.200 119.914 0.029 0.000 2.863 605 V HA 0.680 4.800 4.120 -0.000 0.000 0.307 605 V C 0.316 176.270 176.094 -0.234 0.000 1.061 605 V CA -0.641 61.618 62.300 -0.069 0.000 1.024 605 V CB 1.498 33.291 31.823 -0.049 0.000 1.049 605 V HN 0.763 nan 8.190 nan 0.000 0.471 606 A N 1.156 123.799 122.820 -0.296 0.000 2.347 606 A HA 0.644 4.964 4.320 -0.000 0.000 0.301 606 A C -0.228 177.043 177.584 -0.521 0.000 1.163 606 A CA -0.748 51.040 52.037 -0.415 0.000 0.860 606 A CB 0.818 19.672 19.000 -0.243 0.000 1.367 606 A HN 0.811 nan 8.150 nan 0.000 0.461 607 E N -0.225 119.670 120.200 -0.509 0.000 2.265 607 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 607 E C 0.767 177.343 176.600 -0.040 0.000 1.067 607 E CA 1.046 57.294 56.400 -0.253 0.000 0.900 607 E CB 0.062 29.671 29.700 -0.151 0.000 1.017 607 E HN 1.445 nan 8.360 nan 0.000 0.431 608 G N 3.347 112.193 108.800 0.076 0.000 2.142 608 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 608 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 608 G C 0.182 175.102 174.900 0.033 0.000 1.015 608 G CA 0.220 45.375 45.100 0.092 0.000 0.716 608 G HN 0.483 nan 8.290 nan 0.000 0.508 609 S N -0.409 115.278 115.700 -0.022 0.000 2.828 609 S HA 0.325 4.795 4.470 -0.000 0.000 0.240 609 S C -0.210 174.346 174.600 -0.073 0.000 0.912 609 S CA -0.582 57.598 58.200 -0.033 0.000 1.100 609 S CB 0.722 63.888 63.200 -0.057 0.000 1.271 609 S HN 0.489 nan 8.310 nan 0.000 0.476 610 E N 2.926 123.074 120.200 -0.086 0.000 2.283 610 E HA 0.447 4.796 4.350 -0.000 0.000 0.278 610 E C -2.306 174.304 176.600 0.017 0.000 1.027 610 E CA -1.555 54.681 56.400 -0.273 0.000 0.843 610 E CB 0.265 29.510 29.700 -0.758 0.000 1.062 610 E HN 0.141 nan 8.360 nan 0.000 0.401 611 P HA 0.011 nan 4.420 nan 0.000 0.272 611 P C 0.088 177.542 177.300 0.257 0.000 1.254 611 P CA -0.285 62.930 63.100 0.191 0.000 0.795 611 P CB 0.613 32.484 31.700 0.285 0.000 1.022 612 D N -0.047 120.498 120.400 0.243 0.000 2.097 612 D HA -0.086 4.553 4.640 -0.000 0.000 0.197 612 D C 2.148 178.610 176.300 0.270 0.000 0.984 612 D CA 1.783 55.940 54.000 0.261 0.000 0.826 612 D CB -0.874 40.032 40.800 0.177 0.000 0.973 612 D HN 0.542 nan 8.370 nan 0.000 0.460 613 G N 0.045 108.992 108.800 0.246 0.000 2.462 613 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 613 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 613 G C 1.464 176.460 174.900 0.161 0.000 1.121 613 G CA 0.266 45.511 45.100 0.241 0.000 0.758 613 G HN 0.201 nan 8.290 nan 0.000 0.559 614 F N 0.708 120.556 119.950 -0.171 0.000 2.000 614 F HA -0.173 4.353 4.527 -0.001 0.000 0.296 614 F C 2.404 177.939 175.800 -0.441 0.000 1.159 614 F CA 2.185 59.753 58.000 -0.719 0.000 1.183 614 F CB -0.371 38.103 39.000 -0.877 0.000 0.959 614 F HN 0.248 nan 8.300 nan 0.000 0.490 615 W N 0.549 121.943 121.300 0.157 0.000 2.465 615 W HA -0.034 4.626 4.660 -0.000 0.000 0.268 615 W C 2.275 178.786 176.519 -0.013 0.000 1.242 615 W CA 0.928 58.311 57.345 0.064 0.000 1.248 615 W CB -0.822 28.710 29.460 0.121 0.000 1.118 615 W HN 0.135 nan 8.180 nan 0.000 0.587 616 E N 0.262 120.583 120.200 0.201 0.000 2.204 616 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 616 E C 2.278 178.908 176.600 0.051 0.000 0.990 616 E CA 1.203 57.675 56.400 0.122 0.000 0.821 616 E CB -0.203 29.572 29.700 0.125 0.000 0.750 616 E HN 0.299 nan 8.360 nan 0.000 0.477 617 A N 0.524 123.332 122.820 -0.020 0.000 1.984 617 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 617 A C 1.940 179.462 177.584 -0.103 0.000 1.173 617 A CA 0.204 52.207 52.037 -0.058 0.000 0.673 617 A CB -0.124 18.833 19.000 -0.072 0.000 0.830 617 A HN 0.123 nan 8.150 nan 0.000 0.453 618 L N -0.936 120.190 121.223 -0.161 0.000 2.622 618 L HA 0.043 4.383 4.340 -0.000 0.000 0.233 618 L C 1.910 178.770 176.870 -0.017 0.000 1.156 618 L CA 0.771 55.532 54.840 -0.131 0.000 0.866 618 L CB -0.310 41.658 42.059 -0.152 0.000 0.980 618 L HN 0.637 nan 8.230 nan 0.000 0.448 619 G N -0.454 108.354 108.800 0.014 0.000 2.317 619 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 619 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 619 G C 0.509 175.450 174.900 0.067 0.000 1.042 619 G CA -0.223 44.899 45.100 0.037 0.000 0.623 619 G HN 0.802 nan 8.290 nan 0.000 0.509 620 G N -0.791 108.078 108.800 0.114 0.000 2.322 620 G HA2 0.564 4.524 3.960 -0.000 0.000 0.289 620 G HA3 0.564 4.524 3.960 -0.000 0.000 0.289 620 G C -0.626 174.384 174.900 0.184 0.000 1.687 620 G CA 0.307 45.488 45.100 0.134 0.000 0.944 620 G HN 1.330 nan 8.290 nan 0.000 0.718 621 K N 0.306 120.782 120.400 0.128 0.000 2.484 621 K HA 0.588 4.908 4.320 -0.000 0.000 0.280 621 K C 0.151 176.673 176.600 -0.130 0.000 1.013 621 K CA 0.988 57.192 56.287 -0.138 0.000 1.029 621 K CB 0.600 32.572 32.500 -0.881 0.000 0.902 621 K HN 1.861 nan 8.250 nan 0.000 0.481 622 A N 3.609 126.390 122.820 -0.065 0.000 2.465 622 A HA 0.634 4.954 4.320 -0.000 0.000 0.292 622 A C -0.891 176.648 177.584 -0.076 0.000 1.041 622 A CA -0.489 51.510 52.037 -0.063 0.000 0.718 622 A CB 1.281 20.290 19.000 0.015 0.000 1.266 622 A HN 0.942 nan 8.150 nan 0.000 0.403 623 A N 2.905 125.632 122.820 -0.155 0.000 2.526 623 A HA 0.434 4.753 4.320 -0.000 0.000 0.287 623 A C 0.473 177.975 177.584 -0.137 0.000 1.232 623 A CA 0.387 52.286 52.037 -0.231 0.000 0.900 623 A CB -1.244 17.649 19.000 -0.178 0.000 1.077 623 A HN 1.557 nan 8.150 nan 0.000 0.535 624 Y N 1.387 121.698 120.300 0.019 0.000 2.555 624 Y HA 0.398 4.947 4.550 -0.001 0.000 0.447 624 Y C 0.799 176.675 175.900 -0.039 0.000 1.389 624 Y CA -1.367 56.717 58.100 -0.026 0.000 2.017 624 Y CB -0.163 38.247 38.460 -0.084 0.000 1.787 624 Y HN 0.461 nan 8.280 nan 0.000 0.655 625 R N 0.428 121.117 120.500 0.315 0.000 3.641 625 R HA 0.176 4.516 4.340 -0.000 0.000 0.189 625 R C -0.426 175.972 176.300 0.164 0.000 1.706 625 R CA 0.284 56.452 56.100 0.113 0.000 1.311 625 R CB -0.857 29.407 30.300 -0.059 0.000 1.330 625 R HN 0.604 nan 8.270 nan 0.000 0.727 626 T N -0.079 114.613 114.554 0.228 0.000 2.885 626 T HA 0.591 4.940 4.350 -0.000 0.000 0.285 626 T C -0.626 174.153 174.700 0.132 0.000 1.019 626 T CA -0.477 61.746 62.100 0.205 0.000 1.010 626 T CB 1.187 70.220 68.868 0.275 0.000 1.022 626 T HN 0.455 nan 8.240 nan 0.000 0.466 627 S N 3.623 119.394 115.700 0.119 0.000 2.643 627 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 627 S C -2.449 172.244 174.600 0.156 0.000 1.166 627 S CA -1.023 57.274 58.200 0.163 0.000 0.815 627 S CB 1.392 64.745 63.200 0.256 0.000 1.139 627 S HN 0.465 nan 8.310 nan 0.000 0.472 628 P HA -0.061 nan 4.420 nan 0.000 0.217 628 P C 1.202 178.621 177.300 0.197 0.000 1.150 628 P CA 1.172 64.371 63.100 0.165 0.000 0.832 628 P CB 0.038 31.833 31.700 0.159 0.000 0.787 629 R N -0.468 120.203 120.500 0.284 0.000 2.246 629 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 629 R C 2.337 178.803 176.300 0.277 0.000 0.984 629 R CA 0.521 56.844 56.100 0.372 0.000 1.015 629 R CB -1.085 29.549 30.300 0.557 0.000 0.930 629 R HN 0.106 nan 8.270 nan 0.000 0.475 630 L N -0.017 121.241 121.223 0.058 0.000 2.095 630 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 630 L C 2.247 179.102 176.870 -0.025 0.000 1.080 630 L CA 0.899 55.609 54.840 -0.218 0.000 0.759 630 L CB -0.317 41.492 42.059 -0.417 0.000 0.914 630 L HN 0.101 nan 8.230 nan 0.000 0.439 631 K N 0.232 120.668 120.400 0.060 0.000 2.026 631 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 631 K C 0.416 177.062 176.600 0.077 0.000 1.048 631 K CA 0.832 57.173 56.287 0.090 0.000 0.929 631 K CB -0.367 32.197 32.500 0.106 0.000 0.713 631 K HN 0.202 nan 8.250 nan 0.000 0.439 632 D N 0.487 120.942 120.400 0.093 0.000 2.390 632 D HA -0.032 4.607 4.640 -0.000 0.000 0.236 632 D C 1.117 177.458 176.300 0.069 0.000 1.189 632 D CA 0.527 54.580 54.000 0.087 0.000 0.887 632 D CB 0.867 41.736 40.800 0.116 0.000 1.198 632 D HN -0.072 nan 8.370 nan 0.000 0.444 633 K N 1.192 121.623 120.400 0.052 0.000 1.997 633 K HA -0.026 4.293 4.320 -0.000 0.000 0.212 633 K C 0.638 177.257 176.600 0.032 0.000 1.033 633 K CA 0.233 56.540 56.287 0.033 0.000 0.950 633 K CB -0.122 32.389 32.500 0.019 0.000 0.751 633 K HN 0.266 nan 8.250 nan 0.000 0.444 634 K N 3.392 123.808 120.400 0.027 0.000 2.086 634 K HA -0.064 4.256 4.320 -0.000 0.000 0.215 634 K C 0.239 176.850 176.600 0.018 0.000 1.207 634 K CA 0.030 56.324 56.287 0.013 0.000 1.206 634 K CB -0.723 31.778 32.500 0.003 0.000 1.253 634 K HN 0.315 nan 8.250 nan 0.000 0.234 639 P HA 0.245 nan 4.420 nan 0.000 0.279 639 P C -2.591 174.735 177.300 0.043 0.000 1.282 639 P CA -1.706 61.422 63.100 0.047 0.000 0.788 639 P CB 0.461 32.168 31.700 0.011 0.000 1.139 640 P HA 0.274 nan 4.420 nan 0.000 0.272 640 P C -0.548 176.665 177.300 -0.146 0.000 1.223 640 P CA 0.107 63.103 63.100 -0.172 0.000 0.784 640 P CB 0.443 31.994 31.700 -0.248 0.000 0.923 641 R N 1.766 122.159 120.500 -0.179 0.000 2.631 641 R HA 0.387 4.727 4.340 -0.000 0.000 0.289 641 R C -1.283 174.721 176.300 -0.495 0.000 1.303 641 R CA -0.867 55.049 56.100 -0.307 0.000 0.989 641 R CB 1.004 31.234 30.300 -0.117 0.000 1.208 641 R HN 0.325 nan 8.270 nan 0.000 0.461 642 L N 3.711 124.624 121.223 -0.516 0.000 2.264 642 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 642 L C -1.365 175.202 176.870 -0.505 0.000 1.044 642 L CA 0.030 54.660 54.840 -0.351 0.000 0.807 642 L CB 0.398 42.341 42.059 -0.193 0.000 1.192 642 L HN 0.372 nan 8.230 nan 0.000 0.425 643 F N 4.098 124.054 119.950 0.009 0.000 2.495 643 F HA 0.684 5.211 4.527 -0.000 0.000 0.327 643 F C 0.520 176.352 175.800 0.053 0.000 1.103 643 F CA -0.770 57.232 58.000 0.004 0.000 0.949 643 F CB 1.669 40.630 39.000 -0.065 0.000 1.142 643 F HN 0.583 nan 8.300 nan 0.000 0.457 644 A N 2.881 125.836 122.820 0.224 0.000 2.310 644 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 644 A C 0.025 177.709 177.584 0.166 0.000 1.269 644 A CA -0.608 51.539 52.037 0.183 0.000 0.909 644 A CB -0.727 18.355 19.000 0.136 0.000 1.144 644 A HN 1.068 nan 8.150 nan 0.000 0.540 657 V N 5.936 125.763 119.914 -0.144 0.000 2.485 657 V HA 0.181 4.301 4.120 -0.000 0.000 0.287 657 V C -1.410 174.617 176.094 -0.112 0.000 1.022 657 V CA -0.485 61.760 62.300 -0.093 0.000 1.067 657 V CB 0.014 31.792 31.823 -0.075 0.000 0.967 657 V HN 0.568 nan 8.190 nan 0.000 0.479 658 P HA 0.479 nan 4.420 nan 0.000 0.276 658 P C 0.379 177.642 177.300 -0.062 0.000 1.261 658 P CA 0.682 63.746 63.100 -0.060 0.000 0.800 658 P CB 1.011 32.692 31.700 -0.032 0.000 1.066 659 G N 0.770 109.536 108.800 -0.057 0.000 2.697 659 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.240 659 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.240 659 G C -0.489 174.369 174.900 -0.071 0.000 1.346 659 G CA -0.534 44.534 45.100 -0.054 0.000 0.887 659 G HN 0.642 nan 8.290 nan 0.000 0.569 660 E N -0.091 120.071 120.200 -0.063 0.000 2.392 660 E HA 0.230 4.579 4.350 -0.000 0.000 0.264 660 E C 0.662 177.206 176.600 -0.093 0.000 1.024 660 E CA -0.114 56.241 56.400 -0.075 0.000 0.903 660 E CB 0.631 30.298 29.700 -0.055 0.000 0.963 660 E HN 0.433 nan 8.360 nan 0.000 0.432 661 L N 4.312 125.446 121.223 -0.149 0.000 2.363 661 L HA 0.148 4.488 4.340 -0.000 0.000 0.286 661 L C 0.304 177.120 176.870 -0.090 0.000 1.106 661 L CA -0.170 54.532 54.840 -0.230 0.000 0.859 661 L CB -0.160 41.585 42.059 -0.523 0.000 1.223 661 L HN 0.231 nan 8.230 nan 0.000 0.446 662 M N 1.847 121.471 119.600 0.040 0.000 2.409 662 M HA 0.152 4.632 4.480 -0.000 0.000 0.329 662 M C 1.074 177.475 176.300 0.168 0.000 1.180 662 M CA -0.057 55.294 55.300 0.085 0.000 1.053 662 M CB 1.436 34.011 32.600 -0.042 0.000 1.586 662 M HN 0.544 nan 8.290 nan 0.000 0.461 663 Q N 1.750 121.490 119.800 -0.099 0.000 2.077 663 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 663 Q C 1.353 177.066 176.000 -0.477 0.000 0.989 663 Q CA 2.751 58.199 55.803 -0.591 0.000 0.853 663 Q CB 0.133 28.066 28.738 -1.342 0.000 0.907 663 Q HN 0.778 nan 8.270 nan 0.000 0.418 664 E N 0.183 120.141 120.200 -0.403 0.000 2.171 664 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 664 E C 1.252 177.842 176.600 -0.016 0.000 0.997 664 E CA 1.381 57.713 56.400 -0.113 0.000 0.810 664 E CB -0.341 29.334 29.700 -0.041 0.000 0.738 664 E HN 0.363 nan 8.360 nan 0.000 0.467 665 D N 0.661 121.044 120.400 -0.028 0.000 2.393 665 D HA -0.092 4.548 4.640 -0.000 0.000 0.220 665 D C 0.190 176.501 176.300 0.019 0.000 0.974 665 D CA 0.831 54.842 54.000 0.018 0.000 0.931 665 D CB -0.017 40.811 40.800 0.045 0.000 0.889 665 D HN 0.292 nan 8.370 nan 0.000 0.512 666 L N 1.004 122.202 121.223 -0.041 0.000 2.407 666 L HA 0.346 4.685 4.340 -0.000 0.000 0.261 666 L C 0.224 177.158 176.870 0.107 0.000 1.108 666 L CA -0.769 53.956 54.840 -0.191 0.000 0.995 666 L CB 0.951 42.517 42.059 -0.822 0.000 1.349 666 L HN -0.189 nan 8.230 nan 0.000 0.423 667 A N 1.077 124.018 122.820 0.201 0.000 2.526 667 A HA 0.105 4.425 4.320 -0.000 0.000 0.267 667 A C 1.634 179.425 177.584 0.345 0.000 1.095 667 A CA 0.439 52.621 52.037 0.242 0.000 0.775 667 A CB 0.114 19.220 19.000 0.177 0.000 1.036 667 A HN 0.811 nan 8.150 nan 0.000 0.510 668 T N -0.008 114.705 114.554 0.265 0.000 2.977 668 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 668 T C 0.692 175.408 174.700 0.027 0.000 1.105 668 T CA 1.579 63.755 62.100 0.128 0.000 1.116 668 T CB -0.417 68.418 68.868 -0.055 0.000 0.878 668 T HN 0.733 nan 8.240 nan 0.000 0.509 669 D N 0.079 120.516 120.400 0.063 0.000 2.460 669 D HA 0.265 4.904 4.640 -0.000 0.000 0.229 669 D C -0.285 176.046 176.300 0.051 0.000 1.170 669 D CA -0.552 53.464 54.000 0.026 0.000 0.827 669 D CB -0.162 40.651 40.800 0.021 0.000 0.973 669 D HN 0.271 nan 8.370 nan 0.000 0.496 670 D N -0.866 119.594 120.400 0.100 0.000 2.559 670 D HA 0.380 5.020 4.640 -0.000 0.000 0.250 670 D C -0.857 175.529 176.300 0.143 0.000 1.135 670 D CA -0.722 53.356 54.000 0.129 0.000 0.955 670 D CB 2.675 43.584 40.800 0.181 0.000 1.442 670 D HN -0.189 nan 8.370 nan 0.000 0.471 671 V N 1.610 121.608 119.914 0.140 0.000 2.435 671 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 671 V C -0.082 176.171 176.094 0.265 0.000 1.030 671 V CA -0.639 61.759 62.300 0.164 0.000 0.881 671 V CB 1.381 33.250 31.823 0.077 0.000 0.983 671 V HN 0.393 nan 8.190 nan 0.000 0.445 672 M N 5.419 125.266 119.600 0.413 0.000 2.294 672 M HA 0.537 5.017 4.480 -0.000 0.000 0.335 672 M C -0.772 175.754 176.300 0.376 0.000 1.079 672 M CA -0.470 55.068 55.300 0.397 0.000 0.982 672 M CB 1.849 34.727 32.600 0.463 0.000 1.651 672 M HN 0.393 nan 8.290 nan 0.000 0.437 673 L N 4.254 125.665 121.223 0.313 0.000 2.290 673 L HA 0.438 4.777 4.340 -0.000 0.000 0.284 673 L C -0.204 176.881 176.870 0.357 0.000 1.078 673 L CA -0.341 54.682 54.840 0.304 0.000 0.815 673 L CB 0.912 43.078 42.059 0.177 0.000 1.162 673 L HN 0.565 nan 8.230 nan 0.000 0.435 674 L N 4.453 125.911 121.223 0.392 0.000 2.335 674 L HA 0.279 4.619 4.340 -0.000 0.000 0.268 674 L C -0.515 176.511 176.870 0.260 0.000 1.037 674 L CA -0.475 54.542 54.840 0.294 0.000 0.895 674 L CB 1.160 43.433 42.059 0.356 0.000 1.266 674 L HN 0.572 nan 8.230 nan 0.000 0.439 675 D N 2.381 122.896 120.400 0.193 0.000 2.338 675 D HA 0.024 4.664 4.640 -0.000 0.000 0.255 675 D C 0.892 177.208 176.300 0.027 0.000 1.237 675 D CA -0.051 54.052 54.000 0.171 0.000 0.883 675 D CB 1.233 42.224 40.800 0.319 0.000 1.087 675 D HN 0.503 nan 8.370 nan 0.000 0.485 676 T N 2.253 116.774 114.554 -0.055 0.000 3.260 676 T HA 0.082 4.432 4.350 -0.000 0.000 0.254 676 T C 1.327 176.071 174.700 0.072 0.000 0.951 676 T CA -0.593 61.337 62.100 -0.284 0.000 0.918 676 T CB -0.798 67.681 68.868 -0.648 0.000 1.098 676 T HN 0.676 nan 8.240 nan 0.000 0.563 677 W N 2.552 123.837 121.300 -0.026 0.000 1.226 677 W HA -0.392 4.268 4.660 -0.000 0.000 0.259 677 W C -0.549 175.975 176.519 0.007 0.000 1.438 677 W CA 2.415 59.766 57.345 0.010 0.000 1.835 677 W CB -1.577 27.909 29.460 0.044 0.000 1.355 677 W HN 0.650 nan 8.180 nan 0.000 0.457 678 D N 1.752 122.059 120.400 -0.156 0.000 2.460 678 D HA 0.286 4.926 4.640 -0.000 0.000 0.229 678 D C 0.307 176.542 176.300 -0.109 0.000 1.170 678 D CA 0.589 54.457 54.000 -0.221 0.000 0.827 678 D CB 0.277 41.098 40.800 0.036 0.000 0.973 678 D HN 0.333 nan 8.370 nan 0.000 0.496 679 Q N -0.650 119.083 119.800 -0.112 0.000 2.617 679 Q HA 0.370 4.710 4.340 -0.000 0.000 0.270 679 Q C -2.232 173.699 176.000 -0.115 0.000 0.967 679 Q CA -0.742 54.980 55.803 -0.135 0.000 0.887 679 Q CB 2.194 30.878 28.738 -0.090 0.000 1.516 679 Q HN -0.003 nan 8.270 nan 0.000 0.395 680 V N 3.496 123.305 119.914 -0.175 0.000 2.483 680 V HA 0.547 4.666 4.120 -0.000 0.000 0.297 680 V C -0.859 175.164 176.094 -0.118 0.000 1.027 680 V CA -0.496 61.779 62.300 -0.043 0.000 0.855 680 V CB 1.171 33.000 31.823 0.009 0.000 0.995 680 V HN 0.599 nan 8.190 nan 0.000 0.424 681 F N 3.102 123.153 119.950 0.167 0.000 2.403 681 F HA 0.655 5.181 4.527 -0.000 0.000 0.326 681 F C 0.378 176.304 175.800 0.211 0.000 1.081 681 F CA -0.737 57.403 58.000 0.233 0.000 1.041 681 F CB 1.759 41.029 39.000 0.450 0.000 1.234 681 F HN 0.158 nan 8.300 nan 0.000 0.503 682 V N 1.772 121.909 119.914 0.372 0.000 2.380 682 V HA 0.052 4.172 4.120 -0.000 0.000 0.268 682 V C -1.226 175.001 176.094 0.221 0.000 1.008 682 V CA -0.747 61.702 62.300 0.249 0.000 0.823 682 V CB 0.402 32.298 31.823 0.121 0.000 1.053 682 V HN 0.718 nan 8.190 nan 0.000 0.446 683 W N 5.320 126.679 121.300 0.100 0.000 2.356 683 W HA 0.534 5.193 4.660 -0.000 0.000 0.311 683 W C -0.425 176.092 176.519 -0.003 0.000 1.328 683 W CA -0.118 57.200 57.345 -0.044 0.000 1.251 683 W CB 1.082 30.548 29.460 0.011 0.000 1.280 683 W HN 0.319 nan 8.180 nan 0.000 0.524 684 V N 7.849 127.319 119.914 -0.739 0.000 2.370 684 V HA 0.465 4.585 4.120 -0.000 0.000 0.283 684 V C 0.899 176.271 176.094 -1.204 0.000 1.023 684 V CA -0.810 61.095 62.300 -0.657 0.000 0.857 684 V CB 0.711 32.305 31.823 -0.383 0.000 0.985 684 V HN 0.730 nan 8.190 nan 0.000 0.443 685 G N 3.063 111.310 108.800 -0.921 0.000 2.406 685 G HA2 0.201 4.161 3.960 -0.000 0.000 0.251 685 G HA3 0.201 4.161 3.960 -0.000 0.000 0.251 685 G C 0.897 175.506 174.900 -0.485 0.000 1.271 685 G CA -0.106 44.527 45.100 -0.778 0.000 0.859 685 G HN 0.912 nan 8.290 nan 0.000 0.540 686 K N 0.998 121.110 120.400 -0.480 0.000 2.107 686 K HA -0.192 4.128 4.320 -0.000 0.000 0.211 686 K C 0.399 176.869 176.600 -0.216 0.000 1.049 686 K CA 1.976 58.057 56.287 -0.343 0.000 0.927 686 K CB 0.040 32.319 32.500 -0.368 0.000 0.714 686 K HN 0.405 nan 8.250 nan 0.000 0.452 687 D N 1.127 121.421 120.400 -0.176 0.000 2.525 687 D HA 0.054 4.694 4.640 -0.000 0.000 0.229 687 D C -0.415 175.837 176.300 -0.080 0.000 1.202 687 D CA 0.062 53.997 54.000 -0.108 0.000 0.828 687 D CB 0.762 41.513 40.800 -0.082 0.000 1.008 687 D HN 0.290 nan 8.370 nan 0.000 0.493 688 S N 0.093 115.733 115.700 -0.099 0.000 2.586 688 S HA 0.298 4.768 4.470 -0.000 0.000 0.274 688 S C 0.597 175.163 174.600 -0.057 0.000 1.281 688 S CA -0.868 57.292 58.200 -0.066 0.000 1.035 688 S CB 2.155 65.310 63.200 -0.074 0.000 0.962 688 S HN -0.116 nan 8.310 nan 0.000 0.512 689 Q N 1.367 121.146 119.800 -0.035 0.000 2.535 689 Q HA 0.192 4.532 4.340 -0.000 0.000 0.228 689 Q C 1.293 177.273 176.000 -0.033 0.000 1.062 689 Q CA -0.238 55.547 55.803 -0.030 0.000 0.967 689 Q CB 0.305 29.032 28.738 -0.017 0.000 1.273 689 Q HN 0.798 nan 8.270 nan 0.000 0.554 690 E N 1.255 121.438 120.200 -0.029 0.000 2.015 690 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 690 E C 1.517 178.105 176.600 -0.020 0.000 0.991 690 E CA 1.213 57.596 56.400 -0.028 0.000 0.802 690 E CB 0.167 29.853 29.700 -0.024 0.000 0.759 690 E HN 0.533 nan 8.360 nan 0.000 0.447 691 E N 1.075 121.267 120.200 -0.014 0.000 2.233 691 E HA -0.201 4.148 4.350 -0.000 0.000 0.199 691 E C 1.861 178.458 176.600 -0.005 0.000 1.004 691 E CA 1.072 57.467 56.400 -0.009 0.000 0.819 691 E CB -0.203 29.493 29.700 -0.005 0.000 0.738 691 E HN 0.365 nan 8.360 nan 0.000 0.478 692 E N 0.740 120.937 120.200 -0.006 0.000 2.031 692 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 692 E C 2.032 178.632 176.600 0.000 0.000 0.994 692 E CA 1.133 57.534 56.400 0.001 0.000 0.800 692 E CB -0.118 29.583 29.700 0.003 0.000 0.752 692 E HN 0.173 nan 8.360 nan 0.000 0.447 693 K N 0.576 120.968 120.400 -0.014 0.000 2.103 693 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 693 K C 2.048 178.643 176.600 -0.009 0.000 1.048 693 K CA 1.727 58.005 56.287 -0.017 0.000 0.930 693 K CB -0.039 32.439 32.500 -0.037 0.000 0.716 693 K HN 0.043 nan 8.250 nan 0.000 0.444 694 T N 1.697 116.245 114.554 -0.010 0.000 2.708 694 T HA -0.164 4.185 4.350 -0.000 0.000 0.266 694 T C 1.552 176.251 174.700 -0.003 0.000 1.037 694 T CA 1.877 63.972 62.100 -0.008 0.000 1.146 694 T CB -0.189 68.673 68.868 -0.009 0.000 0.865 694 T HN 0.584 nan 8.240 nan 0.000 0.435 695 E N 1.383 121.583 120.200 0.000 0.000 2.385 695 E HA 0.269 4.619 4.350 -0.000 0.000 0.194 695 E C 2.397 179.000 176.600 0.005 0.000 1.013 695 E CA 0.565 56.966 56.400 0.003 0.000 0.866 695 E CB -0.286 29.416 29.700 0.004 0.000 0.832 695 E HN 0.439 nan 8.360 nan 0.000 0.500 696 A N 2.900 125.727 122.820 0.010 0.000 1.859 696 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 696 A C 2.344 179.935 177.584 0.011 0.000 1.209 696 A CA 1.729 53.776 52.037 0.018 0.000 0.639 696 A CB -1.060 17.959 19.000 0.032 0.000 0.835 696 A HN 0.251 nan 8.150 nan 0.000 0.450 697 L N -0.726 120.503 121.223 0.010 0.000 2.021 697 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 697 L C 2.848 179.719 176.870 0.002 0.000 1.074 697 L CA 2.120 56.963 54.840 0.006 0.000 0.760 697 L CB -1.262 40.797 42.059 -0.000 0.000 0.889 697 L HN 0.454 nan 8.230 nan 0.000 0.433 698 T N -1.547 113.007 114.554 0.001 0.000 2.720 698 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 698 T C 2.160 176.862 174.700 0.003 0.000 1.037 698 T CA 1.736 63.836 62.100 0.000 0.000 1.144 698 T CB -0.232 68.636 68.868 -0.000 0.000 0.864 698 T HN 0.227 nan 8.240 nan 0.000 0.444 699 S N 0.640 116.341 115.700 0.001 0.000 2.383 699 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 699 S C 2.513 177.118 174.600 0.009 0.000 1.026 699 S CA 0.850 59.048 58.200 -0.003 0.000 0.981 699 S CB -0.486 62.700 63.200 -0.025 0.000 0.818 699 S HN 0.578 nan 8.310 nan 0.000 0.472 700 A N 1.185 124.005 122.820 0.001 0.000 1.908 700 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 700 A C 2.028 179.650 177.584 0.063 0.000 1.181 700 A CA 1.962 54.011 52.037 0.020 0.000 0.627 700 A CB -0.514 18.494 19.000 0.012 0.000 0.818 700 A HN 0.409 nan 8.150 nan 0.000 0.445 701 K N -0.226 120.191 120.400 0.027 0.000 2.057 701 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 701 K C 2.322 178.928 176.600 0.011 0.000 1.049 701 K CA 1.686 57.980 56.287 0.010 0.000 0.931 701 K CB -0.187 32.311 32.500 -0.003 0.000 0.714 701 K HN 0.609 nan 8.250 nan 0.000 0.440 702 R N -0.725 119.788 120.500 0.021 0.000 2.153 702 R HA -0.140 4.200 4.340 -0.000 0.000 0.218 702 R C 2.061 178.370 176.300 0.016 0.000 1.072 702 R CA 1.220 57.326 56.100 0.010 0.000 0.990 702 R CB -0.578 29.729 30.300 0.010 0.000 0.889 702 R HN 0.307 nan 8.270 nan 0.000 0.452 703 Y N 1.706 121.956 120.300 -0.084 0.000 2.200 703 Y HA -0.078 4.471 4.550 -0.000 0.000 0.290 703 Y C 1.952 177.798 175.900 -0.089 0.000 1.137 703 Y CA 1.614 59.650 58.100 -0.107 0.000 1.163 703 Y CB -0.070 38.291 38.460 -0.165 0.000 0.988 703 Y HN -0.050 nan 8.280 nan 0.000 0.518 704 I N 0.240 120.770 120.570 -0.067 0.000 2.133 704 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 704 I C 1.946 177.960 176.117 -0.173 0.000 1.074 704 I CA 1.822 63.025 61.300 -0.162 0.000 1.342 704 I CB -0.530 37.421 38.000 -0.082 0.000 1.053 704 I HN 0.138 nan 8.210 nan 0.000 0.404 705 E N 0.157 120.293 120.200 -0.105 0.000 2.463 705 E HA -0.152 4.197 4.350 -0.000 0.000 0.201 705 E C 1.092 177.638 176.600 -0.089 0.000 1.045 705 E CA 1.292 57.641 56.400 -0.086 0.000 0.872 705 E CB -0.093 29.573 29.700 -0.055 0.000 0.797 705 E HN 0.548 nan 8.360 nan 0.000 0.538 706 T N -1.949 112.532 114.554 -0.121 0.000 3.269 706 T HA 0.157 4.506 4.350 -0.000 0.000 0.269 706 T C -0.248 174.366 174.700 -0.143 0.000 0.993 706 T CA -0.559 61.474 62.100 -0.111 0.000 0.909 706 T CB -0.239 68.572 68.868 -0.095 0.000 1.115 706 T HN -0.109 nan 8.240 nan 0.000 0.543 716 P HA 0.300 nan 4.420 nan 0.000 0.264 716 P C -0.345 176.869 177.300 -0.143 0.000 1.179 716 P CA -0.268 62.759 63.100 -0.121 0.000 0.763 716 P CB 0.379 31.993 31.700 -0.143 0.000 0.806 717 I N 1.993 122.499 120.570 -0.107 0.000 2.661 717 I HA 0.065 4.234 4.170 -0.000 0.000 0.292 717 I C 0.136 176.203 176.117 -0.083 0.000 1.189 717 I CA -0.373 60.873 61.300 -0.090 0.000 1.123 717 I CB -0.007 37.968 38.000 -0.043 0.000 1.709 717 I HN 0.258 nan 8.210 nan 0.000 0.566 718 T N 2.334 116.792 114.554 -0.159 0.000 2.871 718 T HA 0.124 4.473 4.350 -0.000 0.000 0.296 718 T C 0.289 175.011 174.700 0.038 0.000 0.998 718 T CA -0.119 61.925 62.100 -0.094 0.000 1.162 718 T CB 1.308 70.037 68.868 -0.232 0.000 0.947 718 T HN 0.049 nan 8.240 nan 0.000 0.536 719 V N 4.529 124.476 119.914 0.054 0.000 2.427 719 V HA 0.547 4.666 4.120 -0.000 0.000 0.286 719 V C 0.067 176.198 176.094 0.060 0.000 1.034 719 V CA -0.565 61.768 62.300 0.056 0.000 0.893 719 V CB 1.646 33.474 31.823 0.008 0.000 0.982 719 V HN 0.763 nan 8.190 nan 0.000 0.452 720 V N 6.324 126.246 119.914 0.014 0.000 2.588 720 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 720 V C -0.502 175.446 176.094 -0.243 0.000 1.042 720 V CA -0.733 61.527 62.300 -0.067 0.000 0.877 720 V CB 1.958 33.686 31.823 -0.158 0.000 0.996 720 V HN 0.828 nan 8.190 nan 0.000 0.425 721 K N 4.453 124.760 120.400 -0.156 0.000 2.098 721 K HA 0.380 4.700 4.320 -0.000 0.000 0.258 721 K C -0.220 176.124 176.600 -0.426 0.000 0.973 721 K CA -0.508 55.604 56.287 -0.293 0.000 0.898 721 K CB 1.667 34.183 32.500 0.027 0.000 1.057 721 K HN 0.921 nan 8.250 nan 0.000 0.447 722 Q N -0.107 119.242 119.800 -0.751 0.000 2.354 722 Q HA -0.035 4.304 4.340 -0.000 0.000 0.310 722 Q C 0.829 176.533 176.000 -0.493 0.000 1.104 722 Q CA 1.694 57.169 55.803 -0.547 0.000 0.968 722 Q CB 0.108 28.391 28.738 -0.757 0.000 1.251 722 Q HN 0.855 nan 8.270 nan 0.000 0.411 723 G N 2.723 111.413 108.800 -0.185 0.000 2.228 723 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.270 723 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.270 723 G C 0.227 175.028 174.900 -0.164 0.000 0.976 723 G CA 0.629 45.617 45.100 -0.186 0.000 0.636 723 G HN 0.667 nan 8.290 nan 0.000 0.542 724 F N 0.985 121.014 119.950 0.132 0.000 2.879 724 F HA 0.429 4.955 4.527 -0.000 0.000 0.354 724 F C 0.382 176.231 175.800 0.082 0.000 1.291 724 F CA -0.882 57.166 58.000 0.080 0.000 1.238 724 F CB 0.807 39.811 39.000 0.007 0.000 1.005 724 F HN -0.035 nan 8.300 nan 0.000 0.508 725 E N 3.465 123.833 120.200 0.281 0.000 2.180 725 E HA 0.146 4.496 4.350 -0.000 0.000 0.283 725 E C -2.083 174.595 176.600 0.129 0.000 1.061 725 E CA -1.874 54.631 56.400 0.175 0.000 0.861 725 E CB 0.223 30.017 29.700 0.156 0.000 1.056 725 E HN 0.044 nan 8.360 nan 0.000 0.407 726 P HA 0.018 nan 4.420 nan 0.000 0.269 726 P C -2.156 175.206 177.300 0.103 0.000 1.209 726 P CA -1.292 61.894 63.100 0.144 0.000 0.776 726 P CB 0.647 32.475 31.700 0.212 0.000 0.876 727 P HA -0.212 nan 4.420 nan 0.000 0.217 727 P C 1.738 179.075 177.300 0.062 0.000 1.148 727 P CA 1.945 65.067 63.100 0.037 0.000 0.834 727 P CB -0.245 31.492 31.700 0.062 0.000 0.783 728 S N -2.368 113.424 115.700 0.154 0.000 2.447 728 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 728 S C 1.782 176.528 174.600 0.243 0.000 1.006 728 S CA 0.467 58.809 58.200 0.237 0.000 0.957 728 S CB -1.324 62.104 63.200 0.380 0.000 0.773 728 S HN 0.062 nan 8.310 nan 0.000 0.507 729 F N 2.180 122.095 119.950 -0.058 0.000 2.123 729 F HA 0.209 4.736 4.527 -0.000 0.000 0.289 729 F C 2.206 177.974 175.800 -0.053 0.000 1.099 729 F CA 0.893 58.730 58.000 -0.272 0.000 1.234 729 F CB -0.523 38.259 39.000 -0.364 0.000 1.034 729 F HN 0.044 nan 8.300 nan 0.000 0.479 730 V N 0.970 120.734 119.914 -0.249 0.000 2.546 730 V HA -0.269 3.850 4.120 -0.000 0.000 0.254 730 V C 2.696 178.663 176.094 -0.211 0.000 1.076 730 V CA 1.802 63.730 62.300 -0.620 0.000 1.087 730 V CB -1.757 29.523 31.823 -0.906 0.000 0.674 730 V HN 0.611 nan 8.190 nan 0.000 0.470 731 G N -1.038 107.661 108.800 -0.167 0.000 2.475 731 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 731 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 731 G C 1.135 175.877 174.900 -0.264 0.000 1.125 731 G CA 0.675 45.629 45.100 -0.243 0.000 0.755 731 G HN 0.680 nan 8.290 nan 0.000 0.565 732 W N -0.605 120.645 121.300 -0.084 0.000 3.180 732 W HA 0.462 5.121 4.660 -0.000 0.000 0.254 732 W C 0.084 176.389 176.519 -0.357 0.000 1.318 732 W CA -1.032 56.175 57.345 -0.229 0.000 1.608 732 W CB -0.019 29.197 29.460 -0.406 0.000 1.124 732 W HN -0.119 nan 8.180 nan 0.000 0.694 733 F N 0.576 120.536 119.950 0.017 0.000 2.399 733 F HA 0.363 4.889 4.527 -0.000 0.000 0.328 733 F C 0.139 175.962 175.800 0.038 0.000 1.084 733 F CA -1.528 56.501 58.000 0.048 0.000 1.053 733 F CB 0.620 39.726 39.000 0.177 0.000 1.209 733 F HN -0.466 nan 8.300 nan 0.000 0.502 734 L N 2.639 123.953 121.223 0.151 0.000 2.268 734 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 734 L C 0.263 177.172 176.870 0.065 0.000 1.064 734 L CA -0.255 54.621 54.840 0.059 0.000 0.824 734 L CB 0.047 42.103 42.059 -0.006 0.000 1.202 734 L HN 0.756 nan 8.230 nan 0.000 0.433 735 G N 4.082 112.928 108.800 0.077 0.000 2.462 735 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.283 735 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.283 735 G C -0.517 174.409 174.900 0.044 0.000 1.043 735 G CA 0.148 45.275 45.100 0.044 0.000 1.300 735 G HN 0.785 nan 8.290 nan 0.000 0.518 736 W N 2.925 124.171 121.300 -0.089 0.000 2.315 736 W HA 0.571 5.231 4.660 -0.001 0.000 0.316 736 W C -0.608 175.816 176.519 -0.157 0.000 1.211 736 W CA -0.388 56.858 57.345 -0.165 0.000 1.201 736 W CB 1.482 30.874 29.460 -0.113 0.000 1.184 736 W HN 0.403 nan 8.180 nan 0.000 0.544 737 D N 3.163 123.273 120.400 -0.483 0.000 2.185 737 D HA 0.125 4.764 4.640 -0.000 0.000 0.247 737 D C 0.389 176.571 176.300 -0.197 0.000 1.027 737 D CA -0.114 53.748 54.000 -0.231 0.000 0.861 737 D CB 1.593 42.271 40.800 -0.204 0.000 1.202 737 D HN 0.411 nan 8.370 nan 0.000 0.453 738 D N 1.708 122.162 120.400 0.091 0.000 2.301 738 D HA -0.092 4.548 4.640 -0.000 0.000 0.206 738 D C 0.564 176.942 176.300 0.130 0.000 0.979 738 D CA 0.326 54.453 54.000 0.211 0.000 0.874 738 D CB 0.527 41.472 40.800 0.242 0.000 0.968 738 D HN 0.450 nan 8.370 nan 0.000 0.510 739 D N -0.066 120.370 120.400 0.060 0.000 2.363 739 D HA -0.118 4.521 4.640 -0.000 0.000 0.220 739 D C 1.679 177.968 176.300 -0.018 0.000 0.994 739 D CA 0.091 54.114 54.000 0.039 0.000 0.890 739 D CB -0.155 40.655 40.800 0.018 0.000 0.906 739 D HN 0.187 nan 8.370 nan 0.000 0.530 740 Y N -0.303 119.831 120.300 -0.277 0.000 2.173 740 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 740 Y C 0.493 176.122 175.900 -0.452 0.000 1.192 740 Y CA 1.153 58.937 58.100 -0.527 0.000 1.176 740 Y CB 0.125 37.962 38.460 -1.039 0.000 0.969 740 Y HN -0.041 nan 8.280 nan 0.000 0.519 741 W N 0.000 121.188 121.300 -0.186 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.203 57.345 -0.236 0.000 1.226 741 W CB 0.000 29.408 29.460 -0.086 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535