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 2fh1_1_A DATA FIRST_RESID 412 DATA SEQUENCE MDDDGTGQKQ IWRIEGSNKV PVDPATYGQF YGGDSYIILY NYRHGGRQGQ DATA SEQUENCE IIYNWQGAQS TQDEVAASAI LTAQLDEELG GTPVQSRVVQ GKEPAHLMSL DATA SEQUENCE FGGKPMIIYK GGTSREGGQT APASTRLFQV RANSAGATRA VEVLPKAGAL DATA SEQUENCE NSNDAFVLKT PSAAYLWVGT GASEAEKTGA QELLRVLRAQ PVQVAEGSEP DATA SEQUENCE DGFWEALGGK AAYRTSPRLK DKKMXXHPPR LFACSNKIGR FVIEEVPGEL 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 0.000 176.184 176.300 -0.194 0.000 1.140 412 M CA 0.000 55.175 55.300 -0.208 0.000 0.988 412 M CB 0.000 32.393 32.600 -0.346 0.000 1.302 413 D N 0.732 120.964 120.400 -0.280 0.000 2.312 413 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 413 D C 0.342 176.485 176.300 -0.262 0.000 0.964 413 D CA 0.919 54.801 54.000 -0.197 0.000 0.877 413 D CB 0.410 41.208 40.800 -0.004 0.000 0.924 413 D HN 0.682 nan 8.370 nan 0.000 0.515 414 D N 1.108 121.193 120.400 -0.525 0.000 2.506 414 D HA -0.107 4.533 4.640 -0.000 0.000 0.234 414 D C 0.789 177.129 176.300 0.067 0.000 1.143 414 D CA 0.053 53.962 54.000 -0.151 0.000 0.871 414 D CB 0.768 41.431 40.800 -0.229 0.000 1.190 414 D HN -0.055 nan 8.370 nan 0.000 0.459 415 D N 2.198 122.674 120.400 0.126 0.000 2.339 415 D HA 0.126 4.766 4.640 -0.000 0.000 0.217 415 D C 1.489 177.780 176.300 -0.015 0.000 1.050 415 D CA 0.369 54.405 54.000 0.060 0.000 0.856 415 D CB -0.149 40.696 40.800 0.075 0.000 0.922 415 D HN 0.649 nan 8.370 nan 0.000 0.518 416 G N 0.308 109.102 108.800 -0.010 0.000 2.162 416 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.260 416 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.260 416 G C 0.991 175.891 174.900 -0.001 0.000 0.976 416 G CA 0.871 45.836 45.100 -0.224 0.000 0.655 416 G HN 0.681 nan 8.290 nan 0.000 0.533 417 T N -1.263 113.379 114.554 0.147 0.000 3.163 417 T HA 0.552 4.902 4.350 -0.000 0.000 0.252 417 T C 1.455 176.273 174.700 0.197 0.000 1.056 417 T CA 0.971 63.152 62.100 0.135 0.000 0.947 417 T CB 0.699 69.616 68.868 0.082 0.000 1.016 417 T HN 1.284 nan 8.240 nan 0.000 0.554 418 G N 0.627 109.624 108.800 0.328 0.000 2.683 418 G HA2 0.307 4.267 3.960 -0.000 0.000 0.260 418 G HA3 0.307 4.267 3.960 -0.000 0.000 0.260 418 G C -0.412 174.565 174.900 0.128 0.000 1.238 418 G CA -0.670 44.496 45.100 0.110 0.000 0.934 418 G HN 0.460 nan 8.290 nan 0.000 0.534 419 Q N -0.081 119.717 119.800 -0.004 0.000 2.304 419 Q HA 0.247 4.587 4.340 -0.000 0.000 0.260 419 Q C -0.185 175.877 176.000 0.103 0.000 0.965 419 Q CA 0.126 55.962 55.803 0.055 0.000 0.898 419 Q CB 0.639 29.388 28.738 0.018 0.000 1.196 419 Q HN 0.602 nan 8.270 nan 0.000 0.402 420 K N 2.536 123.049 120.400 0.188 0.000 2.385 420 K HA 0.506 4.826 4.320 -0.000 0.000 0.248 420 K C -1.085 175.577 176.600 0.104 0.000 0.955 420 K CA -0.886 55.516 56.287 0.191 0.000 0.816 420 K CB 1.813 34.442 32.500 0.215 0.000 1.250 420 K HN 0.456 nan 8.250 nan 0.000 0.434 421 Q N 1.989 121.754 119.800 -0.058 0.000 2.356 421 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 421 Q C -1.033 174.627 176.000 -0.566 0.000 1.058 421 Q CA -0.722 54.875 55.803 -0.343 0.000 0.802 421 Q CB 2.517 30.906 28.738 -0.583 0.000 1.303 421 Q HN 0.532 nan 8.270 nan 0.000 0.444 422 I N 1.571 121.722 120.570 -0.699 0.000 2.465 422 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 422 I C -0.814 175.150 176.117 -0.255 0.000 1.014 422 I CA -0.743 60.312 61.300 -0.409 0.000 1.093 422 I CB 1.385 39.020 38.000 -0.608 0.000 1.267 422 I HN 0.411 nan 8.210 nan 0.000 0.431 423 W N 4.630 126.048 121.300 0.197 0.000 2.761 423 W HA 0.549 5.209 4.660 -0.000 0.000 0.340 423 W C -0.170 176.460 176.519 0.184 0.000 1.072 423 W CA -0.807 56.646 57.345 0.181 0.000 1.215 423 W CB 2.245 31.782 29.460 0.129 0.000 1.420 423 W HN 0.358 nan 8.180 nan 0.000 0.519 424 R N 1.596 122.260 120.500 0.274 0.000 2.407 424 R HA 0.442 4.782 4.340 -0.000 0.000 0.303 424 R C -0.543 175.746 176.300 -0.018 0.000 0.981 424 R CA -0.828 55.199 56.100 -0.122 0.000 0.905 424 R CB 1.039 31.182 30.300 -0.262 0.000 1.099 424 R HN 0.334 nan 8.270 nan 0.000 0.459 425 I N 3.683 124.210 120.570 -0.072 0.000 2.517 425 I HA 0.005 4.174 4.170 -0.000 0.000 0.285 425 I C -0.109 175.985 176.117 -0.037 0.000 1.106 425 I CA 0.916 62.204 61.300 -0.020 0.000 1.402 425 I CB 0.799 38.796 38.000 -0.004 0.000 1.399 425 I HN 0.519 nan 8.210 nan 0.000 0.535 426 E N 5.250 125.444 120.200 -0.011 0.000 2.279 426 E HA 0.509 4.859 4.350 -0.000 0.000 0.252 426 E C 0.621 177.216 176.600 -0.007 0.000 0.894 426 E CA -0.250 56.143 56.400 -0.013 0.000 0.785 426 E CB 1.278 30.976 29.700 -0.003 0.000 1.237 426 E HN 0.809 nan 8.360 nan 0.000 0.418 427 G N 3.066 111.859 108.800 -0.011 0.000 2.596 427 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.304 427 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.304 427 G C 1.008 175.903 174.900 -0.008 0.000 1.189 427 G CA 0.676 45.771 45.100 -0.008 0.000 0.986 427 G HN 0.718 nan 8.290 nan 0.000 0.548 428 S N 0.622 116.317 115.700 -0.008 0.000 2.548 428 S HA 0.268 4.738 4.470 -0.000 0.000 0.215 428 S C 0.721 175.311 174.600 -0.016 0.000 0.976 428 S CA 0.717 58.910 58.200 -0.011 0.000 0.908 428 S CB 0.109 63.303 63.200 -0.011 0.000 0.781 428 S HN 0.646 nan 8.310 nan 0.000 0.519 429 N N 2.416 121.109 118.700 -0.011 0.000 2.443 429 N HA 0.320 5.059 4.740 -0.000 0.000 0.293 429 N C -0.921 174.583 175.510 -0.010 0.000 1.159 429 N CA -0.521 52.520 53.050 -0.015 0.000 0.904 429 N CB 1.621 40.108 38.487 0.001 0.000 1.214 429 N HN 0.503 nan 8.380 nan 0.000 0.513 430 K N -0.641 119.737 120.400 -0.036 0.000 2.156 430 K HA 0.552 4.872 4.320 -0.000 0.000 0.271 430 K C -1.053 175.619 176.600 0.119 0.000 0.995 430 K CA -0.602 55.687 56.287 0.003 0.000 0.890 430 K CB 1.133 33.526 32.500 -0.178 0.000 1.073 430 K HN 0.080 nan 8.250 nan 0.000 0.454 431 V N 3.712 123.776 119.914 0.251 0.000 2.531 431 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 431 V C -2.402 173.920 176.094 0.379 0.000 1.034 431 V CA -2.457 60.009 62.300 0.276 0.000 0.865 431 V CB 1.636 33.546 31.823 0.146 0.000 0.995 431 V HN 0.807 nan 8.190 nan 0.000 0.424 432 P HA 0.068 nan 4.420 nan 0.000 0.264 432 P C -0.349 177.030 177.300 0.131 0.000 1.193 432 P CA 0.231 63.417 63.100 0.143 0.000 0.763 432 P CB 0.448 32.206 31.700 0.097 0.000 0.810 433 V N 3.422 123.418 119.914 0.137 0.000 2.732 433 V HA 0.058 4.178 4.120 -0.000 0.000 0.297 433 V C 0.783 176.968 176.094 0.152 0.000 1.060 433 V CA -0.279 62.141 62.300 0.199 0.000 1.038 433 V CB 0.832 32.812 31.823 0.262 0.000 1.003 433 V HN 0.538 nan 8.190 nan 0.000 0.481 434 D N 6.096 126.544 120.400 0.079 0.000 2.451 434 D HA 0.034 4.674 4.640 -0.000 0.000 0.254 434 D C -1.519 174.671 176.300 -0.183 0.000 1.204 434 D CA -1.443 52.540 54.000 -0.030 0.000 0.896 434 D CB 1.577 42.370 40.800 -0.013 0.000 1.136 434 D HN 0.226 nan 8.370 nan 0.000 0.499 435 P HA -0.091 nan 4.420 nan 0.000 0.219 435 P C 0.809 177.719 177.300 -0.651 0.000 1.146 435 P CA 1.086 63.596 63.100 -0.983 0.000 0.808 435 P CB 0.101 31.403 31.700 -0.663 0.000 0.779 436 A N -0.550 122.078 122.820 -0.321 0.000 2.168 436 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 436 A C 1.789 179.283 177.584 -0.149 0.000 1.152 436 A CA 1.782 53.702 52.037 -0.196 0.000 0.716 436 A CB -1.348 17.577 19.000 -0.125 0.000 0.794 436 A HN 0.349 nan 8.150 nan 0.000 0.465 437 T N -4.711 109.757 114.554 -0.143 0.000 3.085 437 T HA 0.270 4.619 4.350 -0.000 0.000 0.264 437 T C 0.223 174.849 174.700 -0.124 0.000 1.019 437 T CA -0.457 61.579 62.100 -0.107 0.000 0.910 437 T CB -0.660 68.173 68.868 -0.059 0.000 1.059 437 T HN 0.371 nan 8.240 nan 0.000 0.542 438 Y N 1.626 121.777 120.300 -0.247 0.000 2.810 438 Y HA 0.265 4.815 4.550 -0.000 0.000 0.332 438 Y C 1.880 177.504 175.900 -0.459 0.000 1.243 438 Y CA 0.524 58.441 58.100 -0.305 0.000 1.537 438 Y CB 0.257 38.681 38.460 -0.060 0.000 1.265 438 Y HN 0.512 nan 8.280 nan 0.000 0.572 439 G N 2.790 111.063 108.800 -0.878 0.000 2.259 439 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 439 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 439 G C -0.334 173.999 174.900 -0.945 0.000 1.001 439 G CA -0.490 43.804 45.100 -1.345 0.000 0.627 439 G HN 0.551 nan 8.290 nan 0.000 0.501 440 Q N -0.105 119.160 119.800 -0.891 0.000 2.271 440 Q HA 0.772 5.112 4.340 -0.000 0.000 0.258 440 Q C -0.828 174.550 176.000 -1.038 0.000 0.936 440 Q CA -0.262 55.069 55.803 -0.787 0.000 0.909 440 Q CB 1.344 29.769 28.738 -0.521 0.000 1.253 440 Q HN 0.293 nan 8.270 nan 0.000 0.440 441 F N 0.561 120.077 119.950 -0.723 0.000 2.588 441 F HA 0.424 4.951 4.527 -0.000 0.000 0.310 441 F C -0.899 174.750 175.800 -0.253 0.000 1.082 441 F CA -1.000 56.636 58.000 -0.606 0.000 0.929 441 F CB 1.231 39.586 39.000 -1.076 0.000 1.254 441 F HN 0.400 nan 8.300 nan 0.000 0.455 442 Y N 0.599 121.207 120.300 0.514 0.000 2.336 442 Y HA 0.347 4.897 4.550 -0.000 0.000 0.335 442 Y C 1.331 177.551 175.900 0.534 0.000 1.046 442 Y CA -0.097 58.300 58.100 0.495 0.000 1.198 442 Y CB 1.332 40.055 38.460 0.437 0.000 1.182 442 Y HN 0.819 nan 8.280 nan 0.000 0.502 443 G N 1.925 111.029 108.800 0.507 0.000 2.498 443 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 443 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 443 G C 1.604 176.684 174.900 0.300 0.000 1.119 443 G CA 0.737 46.075 45.100 0.398 0.000 0.766 443 G HN 0.905 nan 8.290 nan 0.000 0.552 444 G N -0.687 108.308 108.800 0.324 0.000 2.920 444 G HA2 0.244 4.203 3.960 -0.000 0.000 0.208 444 G HA3 0.244 4.203 3.960 -0.000 0.000 0.208 444 G C -0.079 174.940 174.900 0.198 0.000 1.159 444 G CA -0.015 45.209 45.100 0.206 0.000 0.784 444 G HN 0.287 nan 8.290 nan 0.000 0.535 445 D N -0.787 119.810 120.400 0.329 0.000 2.493 445 D HA 0.554 5.194 4.640 -0.000 0.000 0.239 445 D C -0.731 175.780 176.300 0.351 0.000 1.049 445 D CA -0.284 53.872 54.000 0.259 0.000 1.008 445 D CB 1.839 42.761 40.800 0.204 0.000 1.398 445 D HN -0.129 nan 8.370 nan 0.000 0.513 446 S N -0.063 115.741 115.700 0.173 0.000 2.537 446 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 446 S C -1.108 173.610 174.600 0.196 0.000 1.092 446 S CA -0.533 57.822 58.200 0.259 0.000 1.048 446 S CB 0.764 64.040 63.200 0.125 0.000 1.053 446 S HN 0.261 nan 8.310 nan 0.000 0.501 447 Y N 0.508 121.064 120.300 0.425 0.000 2.581 447 Y HA 0.614 5.164 4.550 -0.000 0.000 0.345 447 Y C -0.328 175.804 175.900 0.387 0.000 1.036 447 Y CA -0.942 57.419 58.100 0.436 0.000 1.042 447 Y CB 1.208 40.000 38.460 0.553 0.000 1.289 447 Y HN 0.444 nan 8.280 nan 0.000 0.471 448 I N 3.517 124.421 120.570 0.556 0.000 2.436 448 I HA 0.454 4.623 4.170 -0.000 0.000 0.289 448 I C -1.082 175.378 176.117 0.571 0.000 1.010 448 I CA -0.520 61.073 61.300 0.489 0.000 1.098 448 I CB 1.597 39.813 38.000 0.360 0.000 1.266 448 I HN 0.378 nan 8.210 nan 0.000 0.434 449 I N 6.813 127.667 120.570 0.473 0.000 2.389 449 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 449 I C -0.851 175.510 176.117 0.407 0.000 0.999 449 I CA -0.754 60.778 61.300 0.386 0.000 1.129 449 I CB 1.929 40.130 38.000 0.336 0.000 1.288 449 I HN 0.319 nan 8.210 nan 0.000 0.444 450 L N 8.489 129.956 121.223 0.408 0.000 2.265 450 L HA 0.409 4.749 4.340 -0.000 0.000 0.289 450 L C -1.362 175.697 176.870 0.315 0.000 1.033 450 L CA -0.248 54.815 54.840 0.371 0.000 0.814 450 L CB 0.627 42.969 42.059 0.471 0.000 1.203 450 L HN 0.449 nan 8.230 nan 0.000 0.423 451 Y N 4.770 125.180 120.300 0.183 0.000 2.328 451 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 451 Y C -0.769 175.273 175.900 0.237 0.000 0.960 451 Y CA -0.733 57.482 58.100 0.191 0.000 1.134 451 Y CB 1.099 39.694 38.460 0.225 0.000 1.166 451 Y HN 0.731 nan 8.280 nan 0.000 0.464 452 N N 5.837 124.334 118.700 -0.337 0.000 2.408 452 N HA 0.400 5.140 4.740 -0.000 0.000 0.280 452 N C -1.573 173.672 175.510 -0.442 0.000 1.002 452 N CA -0.360 52.526 53.050 -0.274 0.000 0.907 452 N CB 0.985 39.392 38.487 -0.133 0.000 1.161 452 N HN 0.620 nan 8.380 nan 0.000 0.488 453 Y N -0.633 119.418 120.300 -0.416 0.000 2.677 453 Y HA 0.674 5.224 4.550 -0.000 0.000 0.334 453 Y C -1.037 174.815 175.900 -0.080 0.000 1.154 453 Y CA -1.439 56.495 58.100 -0.276 0.000 1.070 453 Y CB 1.422 39.761 38.460 -0.201 0.000 1.294 453 Y HN 0.268 nan 8.280 nan 0.000 0.475 454 R N 1.900 122.471 120.500 0.118 0.000 2.533 454 R HA 0.415 4.755 4.340 -0.000 0.000 0.288 454 R C -2.247 174.215 176.300 0.271 0.000 1.039 454 R CA -0.555 55.575 56.100 0.051 0.000 0.909 454 R CB 1.431 31.736 30.300 0.007 0.000 1.195 454 R HN 1.026 nan 8.270 nan 0.000 0.438 455 H N 2.382 121.532 119.070 0.133 0.000 3.086 455 H HA 0.248 4.804 4.556 -0.000 0.000 0.353 455 H C -0.028 175.353 175.328 0.089 0.000 1.134 455 H CA 0.600 56.745 56.048 0.162 0.000 1.248 455 H CB 2.080 32.012 29.762 0.283 0.000 1.878 455 H HN 0.879 nan 8.280 nan 0.000 0.527 456 G N 2.300 110.821 108.800 -0.465 0.000 2.249 456 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.273 456 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.273 456 G C 1.194 176.038 174.900 -0.093 0.000 1.036 456 G CA 1.319 46.263 45.100 -0.259 0.000 0.824 456 G HN 1.793 nan 8.290 nan 0.000 0.504 457 G N -1.780 106.975 108.800 -0.075 0.000 2.184 457 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.264 457 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.264 457 G C 0.302 175.183 174.900 -0.033 0.000 0.975 457 G CA 1.088 46.162 45.100 -0.043 0.000 0.642 457 G HN 1.291 nan 8.290 nan 0.000 0.536 458 R N 0.036 120.521 120.500 -0.026 0.000 2.561 458 R HA 0.541 4.881 4.340 -0.000 0.000 0.297 458 R C 0.032 176.273 176.300 -0.098 0.000 0.969 458 R CA -0.816 55.258 56.100 -0.044 0.000 0.879 458 R CB 1.411 31.696 30.300 -0.025 0.000 1.178 458 R HN 0.343 nan 8.270 nan 0.000 0.445 459 Q N 0.475 120.190 119.800 -0.142 0.000 2.417 459 Q HA 0.492 4.832 4.340 -0.000 0.000 0.241 459 Q C 0.165 175.934 176.000 -0.384 0.000 1.008 459 Q CA -0.138 55.512 55.803 -0.255 0.000 0.901 459 Q CB 1.450 30.081 28.738 -0.179 0.000 1.259 459 Q HN 0.821 nan 8.270 nan 0.000 0.489 460 G N 0.398 108.790 108.800 -0.679 0.000 2.623 460 G HA2 0.433 4.393 3.960 -0.000 0.000 0.290 460 G HA3 0.433 4.393 3.960 -0.000 0.000 0.290 460 G C -1.799 172.764 174.900 -0.562 0.000 1.437 460 G CA -0.583 44.118 45.100 -0.666 0.000 0.798 460 G HN 0.455 nan 8.290 nan 0.000 0.488 461 Q N -0.591 119.117 119.800 -0.153 0.000 2.359 461 Q HA 0.635 4.974 4.340 -0.000 0.000 0.274 461 Q C -1.189 174.905 176.000 0.157 0.000 1.074 461 Q CA -0.687 55.141 55.803 0.042 0.000 0.810 461 Q CB 3.220 31.967 28.738 0.015 0.000 1.342 461 Q HN 0.489 nan 8.270 nan 0.000 0.427 462 I N 2.167 122.864 120.570 0.211 0.000 2.545 462 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 462 I C -0.758 175.372 176.117 0.021 0.000 1.040 462 I CA -0.710 60.611 61.300 0.035 0.000 1.068 462 I CB 1.947 39.865 38.000 -0.137 0.000 1.251 462 I HN 0.432 nan 8.210 nan 0.000 0.424 463 I N 5.840 126.387 120.570 -0.039 0.000 2.330 463 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 463 I C -1.072 175.030 176.117 -0.025 0.000 1.001 463 I CA -0.547 60.780 61.300 0.046 0.000 1.193 463 I CB 0.689 38.740 38.000 0.085 0.000 1.345 463 I HN 0.370 nan 8.210 nan 0.000 0.461 464 Y N 4.546 124.957 120.300 0.185 0.000 2.326 464 Y HA 0.269 4.818 4.550 -0.000 0.000 0.337 464 Y C 0.208 176.235 175.900 0.213 0.000 1.023 464 Y CA -0.556 57.647 58.100 0.172 0.000 1.143 464 Y CB 0.824 39.376 38.460 0.152 0.000 1.183 464 Y HN 0.464 nan 8.280 nan 0.000 0.485 465 N N 3.548 122.452 118.700 0.340 0.000 2.546 465 N HA 0.150 4.890 4.740 -0.000 0.000 0.238 465 N C -1.605 174.088 175.510 0.306 0.000 0.984 465 N CA -0.491 52.734 53.050 0.292 0.000 0.935 465 N CB 0.468 39.063 38.487 0.180 0.000 1.122 465 N HN 0.611 nan 8.380 nan 0.000 0.510 466 W N 3.236 124.631 121.300 0.159 0.000 2.335 466 W HA 0.301 4.960 4.660 -0.000 0.000 0.307 466 W C -0.441 176.145 176.519 0.111 0.000 1.117 466 W CA -0.674 56.711 57.345 0.066 0.000 1.228 466 W CB 0.786 30.201 29.460 -0.075 0.000 1.240 466 W HN 0.317 nan 8.180 nan 0.000 0.468 467 Q N 5.313 124.800 119.800 -0.521 0.000 2.372 467 Q HA 0.442 4.782 4.340 -0.000 0.000 0.259 467 Q C 0.406 175.851 176.000 -0.926 0.000 0.993 467 Q CA -0.534 54.999 55.803 -0.450 0.000 0.854 467 Q CB 1.000 29.581 28.738 -0.262 0.000 1.231 467 Q HN 0.712 nan 8.270 nan 0.000 0.462 468 G N 1.865 110.254 108.800 -0.686 0.000 2.544 468 G HA2 0.258 4.218 3.960 -0.000 0.000 0.242 468 G HA3 0.258 4.218 3.960 -0.000 0.000 0.242 468 G C 0.790 175.528 174.900 -0.271 0.000 1.247 468 G CA 0.189 44.949 45.100 -0.567 0.000 0.840 468 G HN 0.857 nan 8.290 nan 0.000 0.578 469 A N 0.926 123.636 122.820 -0.184 0.000 2.070 469 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 469 A C 2.011 179.589 177.584 -0.010 0.000 1.159 469 A CA 1.626 53.607 52.037 -0.092 0.000 0.656 469 A CB -0.073 18.890 19.000 -0.063 0.000 0.800 469 A HN 0.580 nan 8.150 nan 0.000 0.453 470 Q N -0.613 119.198 119.800 0.019 0.000 2.194 470 Q HA 0.265 4.605 4.340 -0.000 0.000 0.214 470 Q C 0.520 176.535 176.000 0.025 0.000 0.838 470 Q CA 0.095 55.918 55.803 0.033 0.000 0.972 470 Q CB 0.546 29.317 28.738 0.055 0.000 1.131 470 Q HN 0.386 nan 8.270 nan 0.000 0.498 471 S N 1.233 116.944 115.700 0.017 0.000 2.562 471 S HA 0.184 4.654 4.470 -0.000 0.000 0.281 471 S C 0.371 174.969 174.600 -0.004 0.000 1.333 471 S CA -0.329 57.884 58.200 0.021 0.000 1.052 471 S CB 0.359 63.572 63.200 0.020 0.000 0.884 471 S HN 0.436 nan 8.310 nan 0.000 0.506 472 T N 2.506 117.060 114.554 -0.001 0.000 2.874 472 T HA 0.269 4.619 4.350 -0.000 0.000 0.281 472 T C 1.059 175.753 174.700 -0.011 0.000 0.994 472 T CA -0.524 61.569 62.100 -0.012 0.000 1.015 472 T CB 0.769 69.630 68.868 -0.011 0.000 1.028 472 T HN 0.586 nan 8.240 nan 0.000 0.523 473 Q N 0.892 120.684 119.800 -0.014 0.000 2.124 473 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 473 Q C 1.819 177.815 176.000 -0.007 0.000 0.977 473 Q CA 2.381 58.177 55.803 -0.011 0.000 0.850 473 Q CB -0.727 28.005 28.738 -0.011 0.000 0.901 473 Q HN 0.894 nan 8.270 nan 0.000 0.429 474 D N -0.254 120.142 120.400 -0.007 0.000 2.123 474 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 474 D C 1.297 177.596 176.300 -0.003 0.000 0.992 474 D CA 1.715 55.711 54.000 -0.006 0.000 0.833 474 D CB -0.464 40.332 40.800 -0.007 0.000 0.954 474 D HN 0.534 nan 8.370 nan 0.000 0.455 475 E N 0.210 120.409 120.200 -0.001 0.000 2.106 475 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 475 E C 2.460 179.067 176.600 0.010 0.000 0.984 475 E CA 0.614 57.017 56.400 0.004 0.000 0.806 475 E CB 0.112 29.817 29.700 0.009 0.000 0.750 475 E HN 0.135 nan 8.360 nan 0.000 0.458 476 V N 1.532 121.449 119.914 0.006 0.000 2.287 476 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 476 V C 2.343 178.442 176.094 0.008 0.000 1.053 476 V CA 1.979 64.283 62.300 0.007 0.000 1.027 476 V CB -0.696 31.125 31.823 -0.004 0.000 0.646 476 V HN 0.325 nan 8.190 nan 0.000 0.447 477 A N -0.166 122.655 122.820 0.003 0.000 1.898 477 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 477 A C 2.420 180.005 177.584 0.002 0.000 1.181 477 A CA 1.941 53.979 52.037 0.002 0.000 0.620 477 A CB -0.756 18.243 19.000 -0.001 0.000 0.819 477 A HN 0.568 nan 8.150 nan 0.000 0.442 478 A N -0.834 121.987 122.820 0.001 0.000 1.933 478 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 478 A C 2.464 180.049 177.584 0.001 0.000 1.175 478 A CA 2.129 54.165 52.037 -0.002 0.000 0.628 478 A CB -0.944 18.054 19.000 -0.003 0.000 0.814 478 A HN 0.531 nan 8.150 nan 0.000 0.444 479 S N -0.536 115.172 115.700 0.014 0.000 2.382 479 S HA -0.045 4.424 4.470 -0.000 0.000 0.228 479 S C 2.149 176.762 174.600 0.021 0.000 1.027 479 S CA 1.502 59.719 58.200 0.028 0.000 0.991 479 S CB -0.441 62.792 63.200 0.055 0.000 0.823 479 S HN 0.799 nan 8.310 nan 0.000 0.469 480 A N 1.216 124.045 122.820 0.015 0.000 1.902 480 A HA 0.015 4.334 4.320 -0.000 0.000 0.217 480 A C 2.090 179.674 177.584 -0.000 0.000 1.181 480 A CA 1.404 53.448 52.037 0.011 0.000 0.623 480 A CB -0.691 18.314 19.000 0.009 0.000 0.818 480 A HN 0.613 nan 8.150 nan 0.000 0.443 481 I N -0.556 120.010 120.570 -0.006 0.000 2.202 481 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 481 I C 2.355 178.455 176.117 -0.028 0.000 1.091 481 I CA 1.097 62.388 61.300 -0.016 0.000 1.368 481 I CB -0.284 37.706 38.000 -0.016 0.000 1.058 481 I HN 0.280 nan 8.210 nan 0.000 0.410 482 L N 0.229 121.431 121.223 -0.034 0.000 2.083 482 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 482 L C 2.805 179.631 176.870 -0.073 0.000 1.083 482 L CA 1.958 56.758 54.840 -0.067 0.000 0.752 482 L CB -0.866 41.149 42.059 -0.073 0.000 0.899 482 L HN 0.439 nan 8.230 nan 0.000 0.433 483 T N -3.154 111.381 114.554 -0.032 0.000 2.857 483 T HA -0.043 4.306 4.350 -0.000 0.000 0.266 483 T C 1.942 176.629 174.700 -0.021 0.000 1.048 483 T CA 0.769 62.858 62.100 -0.018 0.000 1.139 483 T CB -0.279 68.603 68.868 0.023 0.000 0.874 483 T HN 0.269 nan 8.240 nan 0.000 0.455 484 A N 1.735 124.544 122.820 -0.018 0.000 1.902 484 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 484 A C 2.491 180.059 177.584 -0.028 0.000 1.181 484 A CA 1.644 53.671 52.037 -0.017 0.000 0.623 484 A CB -0.868 18.125 19.000 -0.012 0.000 0.818 484 A HN 0.644 nan 8.150 nan 0.000 0.443 485 Q N -1.162 118.612 119.800 -0.042 0.000 2.061 485 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 485 Q C 2.120 178.082 176.000 -0.063 0.000 0.984 485 Q CA 1.551 57.322 55.803 -0.053 0.000 0.846 485 Q CB -0.357 28.340 28.738 -0.069 0.000 0.902 485 Q HN 0.579 nan 8.270 nan 0.000 0.421 486 L N 1.374 122.545 121.223 -0.087 0.000 2.017 486 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 486 L C 1.973 178.819 176.870 -0.040 0.000 1.073 486 L CA 1.907 56.690 54.840 -0.094 0.000 0.745 486 L CB -0.692 41.283 42.059 -0.141 0.000 0.894 486 L HN 0.226 nan 8.230 nan 0.000 0.432 487 D N -0.387 119.998 120.400 -0.025 0.000 2.106 487 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 487 D C 1.891 178.185 176.300 -0.010 0.000 0.997 487 D CA 1.883 55.878 54.000 -0.009 0.000 0.834 487 D CB 0.128 40.925 40.800 -0.005 0.000 0.956 487 D HN 0.587 nan 8.370 nan 0.000 0.448 488 E N 0.198 120.389 120.200 -0.015 0.000 2.106 488 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 488 E C 2.110 178.703 176.600 -0.012 0.000 0.984 488 E CA 0.516 56.908 56.400 -0.013 0.000 0.806 488 E CB -0.097 29.594 29.700 -0.015 0.000 0.750 488 E HN 0.429 nan 8.360 nan 0.000 0.458 489 E N 0.926 121.115 120.200 -0.018 0.000 2.118 489 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 489 E C 1.768 178.367 176.600 -0.002 0.000 0.992 489 E CA 0.795 57.187 56.400 -0.013 0.000 0.804 489 E CB 0.047 29.733 29.700 -0.024 0.000 0.741 489 E HN 0.234 nan 8.360 nan 0.000 0.458 490 L N -0.489 120.735 121.223 0.001 0.000 2.599 490 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 490 L C 1.262 178.134 176.870 0.003 0.000 1.141 490 L CA 0.391 55.236 54.840 0.009 0.000 0.877 490 L CB 0.186 42.256 42.059 0.018 0.000 1.009 490 L HN 0.400 nan 8.230 nan 0.000 0.447 491 G N -0.075 108.725 108.800 -0.001 0.000 2.149 491 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 491 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 491 G C 0.855 175.753 174.900 -0.004 0.000 1.018 491 G CA 0.151 45.249 45.100 -0.003 0.000 0.728 491 G HN 0.641 nan 8.290 nan 0.000 0.508 492 G N -1.466 107.332 108.800 -0.003 0.000 2.176 492 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.252 492 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.252 492 G C 1.343 176.241 174.900 -0.003 0.000 1.024 492 G CA 1.793 46.891 45.100 -0.003 0.000 0.755 492 G HN 2.209 nan 8.290 nan 0.000 0.507 493 T N -2.303 112.249 114.554 -0.003 0.000 3.035 493 T HA 0.278 4.628 4.350 -0.000 0.000 0.259 493 T C -0.377 174.320 174.700 -0.005 0.000 1.078 493 T CA 0.697 62.792 62.100 -0.008 0.000 1.132 493 T CB -0.131 68.729 68.868 -0.014 0.000 0.900 493 T HN 0.518 nan 8.240 nan 0.000 0.480 494 P HA 0.427 nan 4.420 nan 0.000 0.277 494 P C -0.352 176.951 177.300 0.005 0.000 1.240 494 P CA -0.392 62.715 63.100 0.012 0.000 0.798 494 P CB 1.254 32.969 31.700 0.025 0.000 0.979 495 V N 3.186 123.103 119.914 0.005 0.000 2.614 495 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 495 V C 0.783 176.853 176.094 -0.041 0.000 1.049 495 V CA 0.049 62.340 62.300 -0.015 0.000 1.038 495 V CB 0.468 32.280 31.823 -0.018 0.000 0.980 495 V HN 0.525 nan 8.190 nan 0.000 0.481 496 Q N 2.380 122.161 119.800 -0.031 0.000 2.274 496 Q HA 0.594 4.934 4.340 -0.000 0.000 0.260 496 Q C -0.609 175.375 176.000 -0.026 0.000 0.974 496 Q CA -0.216 55.572 55.803 -0.025 0.000 0.876 496 Q CB 2.142 30.882 28.738 0.003 0.000 1.297 496 Q HN 0.726 nan 8.270 nan 0.000 0.446 497 S N 2.285 117.978 115.700 -0.011 0.000 2.668 497 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 497 S C -1.230 173.451 174.600 0.135 0.000 1.170 497 S CA -0.645 57.586 58.200 0.051 0.000 0.994 497 S CB 0.864 64.084 63.200 0.033 0.000 1.051 497 S HN 0.473 nan 8.310 nan 0.000 0.484 498 R N 2.931 123.497 120.500 0.110 0.000 2.294 498 R HA 0.665 5.005 4.340 -0.000 0.000 0.319 498 R C -1.225 175.131 176.300 0.094 0.000 0.984 498 R CA -0.620 55.541 56.100 0.103 0.000 0.861 498 R CB 1.695 32.028 30.300 0.055 0.000 1.104 498 R HN 0.434 nan 8.270 nan 0.000 0.451 499 V N 4.148 124.115 119.914 0.088 0.000 2.577 499 V HA 0.254 4.374 4.120 -0.000 0.000 0.303 499 V C -0.018 175.985 176.094 -0.152 0.000 1.042 499 V CA -0.982 61.337 62.300 0.033 0.000 0.872 499 V CB 2.007 33.916 31.823 0.143 0.000 0.998 499 V HN 0.572 nan 8.190 nan 0.000 0.423 500 V N 1.974 121.773 119.914 -0.190 0.000 2.644 500 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 500 V C 0.249 176.105 176.094 -0.395 0.000 1.053 500 V CA -0.674 61.422 62.300 -0.341 0.000 0.987 500 V CB 1.412 33.112 31.823 -0.204 0.000 1.006 500 V HN 1.005 nan 8.190 nan 0.000 0.472 501 Q N 2.193 121.611 119.800 -0.637 0.000 2.308 501 Q HA 0.286 4.626 4.340 -0.000 0.000 0.313 501 Q C 1.248 177.192 176.000 -0.092 0.000 1.075 501 Q CA 1.487 57.088 55.803 -0.336 0.000 0.995 501 Q CB -0.104 28.435 28.738 -0.332 0.000 1.107 501 Q HN 1.850 nan 8.270 nan 0.000 0.380 502 G N 3.822 112.636 108.800 0.024 0.000 2.234 502 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.235 502 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.235 502 G C 0.246 175.142 174.900 -0.007 0.000 0.997 502 G CA 0.214 45.318 45.100 0.006 0.000 0.623 502 G HN 0.587 nan 8.290 nan 0.000 0.514 503 K N 1.251 121.643 120.400 -0.015 0.000 2.593 503 K HA 0.366 4.686 4.320 -0.000 0.000 0.208 503 K C 0.147 176.747 176.600 -0.000 0.000 1.051 503 K CA -0.115 56.161 56.287 -0.017 0.000 1.111 503 K CB 0.763 33.245 32.500 -0.031 0.000 0.849 503 K HN 0.506 nan 8.250 nan 0.000 0.479 504 E N 2.709 122.917 120.200 0.014 0.000 2.360 504 E HA 0.111 4.461 4.350 -0.000 0.000 0.269 504 E C -2.115 174.464 176.600 -0.036 0.000 1.022 504 E CA -1.536 54.860 56.400 -0.006 0.000 0.887 504 E CB 0.160 29.845 29.700 -0.025 0.000 0.990 504 E HN 0.073 nan 8.360 nan 0.000 0.426 505 P HA 0.036 nan 4.420 nan 0.000 0.274 505 P C -0.027 177.233 177.300 -0.066 0.000 1.237 505 P CA -0.247 62.839 63.100 -0.025 0.000 0.793 505 P CB 1.171 32.894 31.700 0.038 0.000 0.977 506 A N 1.058 123.851 122.820 -0.044 0.000 1.948 506 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 506 A C 2.309 179.826 177.584 -0.112 0.000 1.177 506 A CA 1.806 53.802 52.037 -0.069 0.000 0.636 506 A CB -1.796 17.178 19.000 -0.044 0.000 0.815 506 A HN 0.809 nan 8.150 nan 0.000 0.449 507 H N -0.676 118.304 119.070 -0.150 0.000 2.353 507 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 507 H C 2.011 177.139 175.328 -0.334 0.000 1.090 507 H CA 1.913 57.842 56.048 -0.197 0.000 1.327 507 H CB -0.165 29.523 29.762 -0.122 0.000 1.383 507 H HN 0.380 nan 8.280 nan 0.000 0.508 508 L N 0.748 121.707 121.223 -0.440 0.000 2.046 508 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 508 L C 2.272 178.792 176.870 -0.583 0.000 1.077 508 L CA 1.401 55.794 54.840 -0.745 0.000 0.747 508 L CB -0.689 40.830 42.059 -0.900 0.000 0.896 508 L HN 0.196 nan 8.230 nan 0.000 0.432 509 M N -0.546 118.844 119.600 -0.349 0.000 2.358 509 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 509 M C 2.338 178.480 176.300 -0.264 0.000 1.064 509 M CA 1.566 56.748 55.300 -0.196 0.000 1.093 509 M CB -1.683 30.845 32.600 -0.120 0.000 1.401 509 M HN 0.645 nan 8.290 nan 0.000 0.440 510 S N -0.361 115.093 115.700 -0.410 0.000 2.562 510 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 510 S C 1.593 175.868 174.600 -0.542 0.000 0.975 510 S CA 0.142 58.103 58.200 -0.400 0.000 0.918 510 S CB -0.242 62.732 63.200 -0.376 0.000 0.772 510 S HN 0.276 nan 8.310 nan 0.000 0.531 511 L N 0.681 121.373 121.223 -0.884 0.000 2.465 511 L HA 0.342 4.681 4.340 -0.000 0.000 0.224 511 L C 0.591 176.969 176.870 -0.821 0.000 1.145 511 L CA 0.882 55.123 54.840 -0.997 0.000 0.834 511 L CB -1.220 40.056 42.059 -1.305 0.000 0.944 511 L HN 0.442 nan 8.230 nan 0.000 0.451 512 F N -1.113 118.745 119.950 -0.152 0.000 2.750 512 F HA 0.438 4.965 4.527 -0.000 0.000 0.297 512 F C 1.625 177.376 175.800 -0.081 0.000 1.138 512 F CA 0.007 57.948 58.000 -0.098 0.000 1.346 512 F CB -0.193 38.742 39.000 -0.108 0.000 0.965 512 F HN 0.082 nan 8.300 nan 0.000 0.514 513 G N 0.520 109.313 108.800 -0.012 0.000 2.179 513 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.257 513 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.257 513 G C 1.214 176.109 174.900 -0.008 0.000 1.010 513 G CA 0.197 45.294 45.100 -0.006 0.000 0.736 513 G HN 1.221 nan 8.290 nan 0.000 0.513 514 G N -1.626 107.164 108.800 -0.017 0.000 2.199 514 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 514 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 514 G C 0.482 175.376 174.900 -0.009 0.000 0.982 514 G CA 1.171 46.259 45.100 -0.020 0.000 0.632 514 G HN 1.063 nan 8.290 nan 0.000 0.529 515 K N 1.861 122.270 120.400 0.014 0.000 2.258 515 K HA 0.495 4.814 4.320 -0.000 0.000 0.264 515 K C -1.781 174.809 176.600 -0.016 0.000 1.007 515 K CA -1.134 55.146 56.287 -0.011 0.000 0.941 515 K CB 0.759 33.247 32.500 -0.020 0.000 0.966 515 K HN 0.174 nan 8.250 nan 0.000 0.480 516 P HA 0.011 nan 4.420 nan 0.000 0.274 516 P C -0.812 176.393 177.300 -0.158 0.000 1.231 516 P CA -0.302 62.744 63.100 -0.091 0.000 0.790 516 P CB 0.668 32.302 31.700 -0.109 0.000 0.951 517 M N 2.802 122.304 119.600 -0.162 0.000 2.184 517 M HA 0.229 4.708 4.480 -0.000 0.000 0.351 517 M C -0.644 175.506 176.300 -0.250 0.000 1.395 517 M CA -0.018 55.115 55.300 -0.278 0.000 1.117 517 M CB -0.333 32.117 32.600 -0.251 0.000 1.708 517 M HN 0.225 nan 8.290 nan 0.000 0.468 518 I N 6.712 127.085 120.570 -0.329 0.000 2.354 518 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 518 I C -0.667 175.200 176.117 -0.416 0.000 0.989 518 I CA -0.402 60.687 61.300 -0.353 0.000 1.188 518 I CB 1.438 39.150 38.000 -0.480 0.000 1.342 518 I HN 0.627 nan 8.210 nan 0.000 0.457 519 I N 7.019 127.453 120.570 -0.228 0.000 2.390 519 I HA 0.313 4.483 4.170 -0.000 0.000 0.283 519 I C -0.593 175.506 176.117 -0.030 0.000 1.016 519 I CA -0.579 60.648 61.300 -0.122 0.000 1.151 519 I CB 0.608 38.640 38.000 0.054 0.000 1.293 519 I HN 0.451 nan 8.210 nan 0.000 0.458 520 Y N 4.571 124.887 120.300 0.027 0.000 2.314 520 Y HA 0.253 4.803 4.550 -0.000 0.000 0.334 520 Y C 0.882 176.830 175.900 0.080 0.000 1.266 520 Y CA -0.725 57.379 58.100 0.007 0.000 1.391 520 Y CB 0.925 39.258 38.460 -0.211 0.000 1.306 520 Y HN 0.415 nan 8.280 nan 0.000 0.558 521 K N 1.106 121.642 120.400 0.227 0.000 2.258 521 K HA 0.364 4.683 4.320 -0.000 0.000 0.264 521 K C 0.512 177.301 176.600 0.316 0.000 1.007 521 K CA 0.578 56.978 56.287 0.188 0.000 0.941 521 K CB 0.466 33.004 32.500 0.063 0.000 0.966 521 K HN 0.931 nan 8.250 nan 0.000 0.480 522 G N -0.019 108.925 108.800 0.240 0.000 2.584 522 G HA2 0.100 4.060 3.960 -0.000 0.000 0.229 522 G HA3 0.100 4.060 3.960 -0.000 0.000 0.229 522 G C 0.133 175.173 174.900 0.234 0.000 1.320 522 G CA -0.407 44.809 45.100 0.195 0.000 0.891 522 G HN 1.113 nan 8.290 nan 0.000 0.573 523 G N -2.957 105.822 108.800 -0.036 0.000 2.403 523 G HA2 0.650 4.609 3.960 -0.000 0.000 0.223 523 G HA3 0.650 4.609 3.960 -0.000 0.000 0.223 523 G C -0.255 174.491 174.900 -0.256 0.000 1.287 523 G CA 1.084 46.040 45.100 -0.239 0.000 0.982 523 G HN 2.300 nan 8.290 nan 0.000 0.471 524 T N -0.595 113.869 114.554 -0.149 0.000 2.916 524 T HA 0.827 5.176 4.350 -0.000 0.000 0.292 524 T C -0.249 174.418 174.700 -0.056 0.000 1.055 524 T CA 0.806 62.839 62.100 -0.112 0.000 1.009 524 T CB 1.402 70.202 68.868 -0.113 0.000 1.118 524 T HN 2.062 nan 8.240 nan 0.000 0.497 525 S N 2.224 117.898 115.700 -0.045 0.000 2.596 525 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 525 S C 0.706 175.291 174.600 -0.025 0.000 1.155 525 S CA -1.067 57.116 58.200 -0.028 0.000 0.827 525 S CB 1.659 64.845 63.200 -0.022 0.000 1.130 525 S HN 0.759 nan 8.310 nan 0.000 0.467 526 R N 0.414 120.903 120.500 -0.018 0.000 2.091 526 R HA -0.069 4.270 4.340 -0.000 0.000 0.238 526 R C 1.638 177.929 176.300 -0.015 0.000 1.136 526 R CA 2.018 58.109 56.100 -0.015 0.000 0.959 526 R CB -0.338 29.955 30.300 -0.012 0.000 0.856 526 R HN 0.724 nan 8.270 nan 0.000 0.437 527 E N -1.162 119.029 120.200 -0.015 0.000 2.051 527 E HA -0.033 4.317 4.350 -0.000 0.000 0.189 527 E C 1.807 178.397 176.600 -0.016 0.000 0.979 527 E CA 1.363 57.755 56.400 -0.014 0.000 0.803 527 E CB -0.105 29.587 29.700 -0.013 0.000 0.761 527 E HN 0.430 nan 8.360 nan 0.000 0.451 528 G N -0.988 107.800 108.800 -0.020 0.000 2.796 528 G HA2 0.352 4.312 3.960 -0.000 0.000 0.210 528 G HA3 0.352 4.312 3.960 -0.000 0.000 0.210 528 G C 0.805 175.688 174.900 -0.029 0.000 1.146 528 G CA 0.283 45.370 45.100 -0.022 0.000 0.779 528 G HN 0.540 nan 8.290 nan 0.000 0.535 529 G N -0.014 108.766 108.800 -0.033 0.000 2.645 529 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.246 529 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.246 529 G C -0.079 174.782 174.900 -0.065 0.000 1.322 529 G CA 0.172 45.248 45.100 -0.041 0.000 0.898 529 G HN 0.799 nan 8.290 nan 0.000 0.573 530 Q N 0.815 120.568 119.800 -0.078 0.000 2.313 530 Q HA 0.528 4.868 4.340 -0.000 0.000 0.266 530 Q C 1.081 177.019 176.000 -0.103 0.000 0.989 530 Q CA 0.719 56.446 55.803 -0.128 0.000 0.890 530 Q CB 0.394 29.059 28.738 -0.122 0.000 1.200 530 Q HN 1.208 nan 8.270 nan 0.000 0.396 531 T N 1.257 115.736 114.554 -0.125 0.000 2.899 531 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 531 T C 0.064 174.738 174.700 -0.043 0.000 1.033 531 T CA -0.433 61.629 62.100 -0.064 0.000 1.084 531 T CB 1.112 69.957 68.868 -0.037 0.000 0.979 531 T HN 0.698 nan 8.240 nan 0.000 0.532 532 A N 3.064 125.876 122.820 -0.014 0.000 2.293 532 A HA 0.698 5.018 4.320 -0.000 0.000 0.302 532 A C -2.024 175.568 177.584 0.013 0.000 1.119 532 A CA -1.664 50.372 52.037 -0.002 0.000 0.823 532 A CB -0.661 18.337 19.000 -0.005 0.000 1.097 532 A HN 0.810 nan 8.150 nan 0.000 0.491 533 P HA 0.405 nan 4.420 nan 0.000 0.271 533 P C -0.051 177.253 177.300 0.007 0.000 1.216 533 P CA -0.037 63.064 63.100 0.002 0.000 0.776 533 P CB 0.630 32.312 31.700 -0.030 0.000 0.881 534 A N 2.336 125.162 122.820 0.010 0.000 2.466 534 A HA 0.205 4.525 4.320 -0.000 0.000 0.238 534 A C 1.539 179.133 177.584 0.016 0.000 1.074 534 A CA 0.400 52.443 52.037 0.009 0.000 0.774 534 A CB -0.255 18.746 19.000 0.002 0.000 1.015 534 A HN 0.611 nan 8.150 nan 0.000 0.498 535 S N 0.513 116.221 115.700 0.013 0.000 2.428 535 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 535 S C 0.737 175.354 174.600 0.027 0.000 1.014 535 S CA 1.256 59.467 58.200 0.017 0.000 0.957 535 S CB -0.206 63.002 63.200 0.012 0.000 0.784 535 S HN 0.693 nan 8.310 nan 0.000 0.499 536 T N 2.618 117.186 114.554 0.024 0.000 2.807 536 T HA 0.613 4.962 4.350 -0.000 0.000 0.279 536 T C -0.608 174.111 174.700 0.032 0.000 0.993 536 T CA -0.660 61.459 62.100 0.031 0.000 0.970 536 T CB 1.405 70.280 68.868 0.013 0.000 0.950 536 T HN 0.255 nan 8.240 nan 0.000 0.441 537 R N 1.881 122.423 120.500 0.070 0.000 2.686 537 R HA 0.729 5.068 4.340 -0.000 0.000 0.283 537 R C -1.653 174.720 176.300 0.122 0.000 0.978 537 R CA -1.024 55.119 56.100 0.071 0.000 0.897 537 R CB 2.040 32.454 30.300 0.189 0.000 1.192 537 R HN 0.319 nan 8.270 nan 0.000 0.457 538 L N 2.442 123.672 121.223 0.013 0.000 2.386 538 L HA 0.615 4.954 4.340 -0.000 0.000 0.271 538 L C -1.760 175.111 176.870 0.001 0.000 0.993 538 L CA -0.451 54.463 54.840 0.122 0.000 0.819 538 L CB 1.552 43.651 42.059 0.066 0.000 1.294 538 L HN 0.498 nan 8.230 nan 0.000 0.414 539 F N 2.689 122.726 119.950 0.146 0.000 2.529 539 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 539 F C -0.048 175.676 175.800 -0.127 0.000 1.118 539 F CA -0.449 57.577 58.000 0.042 0.000 0.915 539 F CB 1.921 40.928 39.000 0.012 0.000 1.161 539 F HN 0.452 nan 8.300 nan 0.000 0.445 540 Q N 2.903 122.601 119.800 -0.170 0.000 2.296 540 Q HA 0.592 4.931 4.340 -0.000 0.000 0.257 540 Q C -1.616 174.145 176.000 -0.398 0.000 0.942 540 Q CA -0.464 54.868 55.803 -0.784 0.000 0.939 540 Q CB 1.333 29.781 28.738 -0.484 0.000 1.198 540 Q HN 0.578 nan 8.270 nan 0.000 0.429 541 V N 5.697 125.348 119.914 -0.437 0.000 2.334 541 V HA 0.502 4.622 4.120 -0.000 0.000 0.281 541 V C -0.327 175.677 176.094 -0.150 0.000 1.016 541 V CA -0.616 61.569 62.300 -0.192 0.000 0.832 541 V CB 1.214 32.965 31.823 -0.119 0.000 0.999 541 V HN 0.744 nan 8.190 nan 0.000 0.439 542 R N 3.587 124.027 120.500 -0.101 0.000 2.628 542 R HA 0.834 5.173 4.340 -0.000 0.000 0.288 542 R C -0.836 175.440 176.300 -0.040 0.000 0.980 542 R CA -0.351 55.713 56.100 -0.059 0.000 0.891 542 R CB 2.003 32.276 30.300 -0.045 0.000 1.188 542 R HN 0.766 nan 8.270 nan 0.000 0.450 543 A N 3.233 126.039 122.820 -0.024 0.000 2.355 543 A HA 0.416 4.736 4.320 -0.000 0.000 0.324 543 A C -0.779 176.798 177.584 -0.011 0.000 1.117 543 A CA -0.976 51.047 52.037 -0.023 0.000 0.785 543 A CB 1.142 20.127 19.000 -0.024 0.000 1.254 543 A HN 0.926 nan 8.150 nan 0.000 0.453 544 N N 0.615 119.303 118.700 -0.019 0.000 2.366 544 N HA 0.176 4.916 4.740 -0.000 0.000 0.277 544 N C 0.759 176.258 175.510 -0.019 0.000 1.275 544 N CA 0.165 53.204 53.050 -0.017 0.000 0.964 544 N CB -0.033 38.438 38.487 -0.027 0.000 1.167 544 N HN 0.273 nan 8.380 nan 0.000 0.568 545 S N -1.048 114.638 115.700 -0.023 0.000 2.400 545 S HA -0.090 4.380 4.470 -0.000 0.000 0.232 545 S C 1.633 176.215 174.600 -0.029 0.000 1.025 545 S CA 1.196 59.380 58.200 -0.027 0.000 0.993 545 S CB -0.689 62.489 63.200 -0.037 0.000 0.808 545 S HN 0.768 nan 8.310 nan 0.000 0.478 546 A N 0.153 122.954 122.820 -0.032 0.000 2.206 546 A HA 0.462 4.782 4.320 -0.000 0.000 0.211 546 A C 1.745 179.309 177.584 -0.033 0.000 1.158 546 A CA 0.997 53.015 52.037 -0.033 0.000 0.761 546 A CB -0.660 18.319 19.000 -0.035 0.000 0.801 546 A HN 0.876 nan 8.150 nan 0.000 0.473 547 G N -2.157 106.625 108.800 -0.031 0.000 2.176 547 G HA2 0.099 4.058 3.960 -0.000 0.000 0.232 547 G HA3 0.099 4.058 3.960 -0.000 0.000 0.232 547 G C 0.421 175.299 174.900 -0.036 0.000 0.986 547 G CA 0.174 45.256 45.100 -0.031 0.000 0.643 547 G HN 1.584 nan 8.290 nan 0.000 0.522 548 A N 0.511 123.307 122.820 -0.040 0.000 2.492 548 A HA 0.633 4.953 4.320 -0.000 0.000 0.254 548 A C 0.583 178.142 177.584 -0.041 0.000 1.091 548 A CA 1.357 53.368 52.037 -0.044 0.000 0.768 548 A CB 0.323 19.293 19.000 -0.050 0.000 1.028 548 A HN 0.793 nan 8.150 nan 0.000 0.498 549 T N 3.298 117.826 114.554 -0.044 0.000 2.824 549 T HA 0.599 4.948 4.350 -0.000 0.000 0.282 549 T C -0.238 174.426 174.700 -0.060 0.000 0.993 549 T CA -0.429 61.641 62.100 -0.049 0.000 0.967 549 T CB 1.105 69.942 68.868 -0.051 0.000 0.960 549 T HN 0.696 nan 8.240 nan 0.000 0.441 550 R N 1.224 121.687 120.500 -0.060 0.000 2.621 550 R HA 0.747 5.086 4.340 -0.000 0.000 0.292 550 R C -0.990 175.271 176.300 -0.064 0.000 0.969 550 R CA -0.846 55.214 56.100 -0.066 0.000 0.887 550 R CB 2.005 32.280 30.300 -0.042 0.000 1.180 550 R HN 0.677 nan 8.270 nan 0.000 0.450 551 A N 2.859 125.641 122.820 -0.063 0.000 2.277 551 A HA 0.510 4.829 4.320 -0.000 0.000 0.318 551 A C -0.717 176.933 177.584 0.110 0.000 1.339 551 A CA -0.607 51.424 52.037 -0.009 0.000 0.875 551 A CB 0.895 19.847 19.000 -0.080 0.000 1.158 551 A HN 0.421 nan 8.150 nan 0.000 0.514 552 V N 2.962 122.942 119.914 0.110 0.000 2.384 552 V HA 0.260 4.379 4.120 -0.000 0.000 0.287 552 V C 0.362 176.462 176.094 0.009 0.000 1.020 552 V CA -0.596 61.750 62.300 0.076 0.000 0.850 552 V CB 1.445 33.280 31.823 0.020 0.000 0.987 552 V HN 0.993 nan 8.190 nan 0.000 0.436 553 E N 3.636 123.742 120.200 -0.157 0.000 2.360 553 E HA 0.437 4.786 4.350 -0.000 0.000 0.269 553 E C -0.489 175.959 176.600 -0.254 0.000 1.022 553 E CA -0.214 55.817 56.400 -0.615 0.000 0.887 553 E CB 1.260 30.521 29.700 -0.733 0.000 0.990 553 E HN 0.651 nan 8.360 nan 0.000 0.426 554 V N 1.381 121.164 119.914 -0.217 0.000 3.158 554 V HA 0.482 4.601 4.120 -0.000 0.000 0.311 554 V C -0.368 175.686 176.094 -0.067 0.000 1.181 554 V CA -1.225 61.035 62.300 -0.067 0.000 1.054 554 V CB 1.224 33.073 31.823 0.043 0.000 1.085 554 V HN 0.633 nan 8.190 nan 0.000 0.446 555 L N 2.722 123.933 121.223 -0.021 0.000 2.416 555 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 555 L C -1.879 174.974 176.870 -0.028 0.000 1.161 555 L CA -1.257 53.569 54.840 -0.023 0.000 0.845 555 L CB 1.307 43.364 42.059 -0.004 0.000 1.119 555 L HN 0.596 nan 8.230 nan 0.000 0.464 556 P HA 0.154 nan 4.420 nan 0.000 0.231 556 P C -1.185 176.065 177.300 -0.083 0.000 1.811 556 P CA -0.130 62.932 63.100 -0.064 0.000 1.051 556 P CB -0.047 31.622 31.700 -0.052 0.000 1.951 557 K N 0.488 120.836 120.400 -0.085 0.000 2.385 557 K HA 0.600 4.919 4.320 -0.000 0.000 0.248 557 K C 1.114 177.646 176.600 -0.114 0.000 0.955 557 K CA -0.875 55.364 56.287 -0.079 0.000 0.816 557 K CB 1.857 34.336 32.500 -0.036 0.000 1.250 557 K HN -0.128 nan 8.250 nan 0.000 0.434 558 A N 1.532 124.308 122.820 -0.072 0.000 1.940 558 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 558 A C 1.927 179.487 177.584 -0.040 0.000 1.176 558 A CA 2.191 54.214 52.037 -0.025 0.000 0.631 558 A CB -1.106 17.958 19.000 0.107 0.000 0.814 558 A HN 0.933 nan 8.150 nan 0.000 0.446 559 G N -1.031 107.763 108.800 -0.010 0.000 2.498 559 G HA2 0.101 4.060 3.960 -0.000 0.000 0.219 559 G HA3 0.101 4.060 3.960 -0.000 0.000 0.219 559 G C 1.409 176.304 174.900 -0.010 0.000 1.119 559 G CA 1.064 46.179 45.100 0.025 0.000 0.766 559 G HN 0.802 nan 8.290 nan 0.000 0.552 560 A N -0.076 122.697 122.820 -0.078 0.000 2.119 560 A HA 0.423 4.743 4.320 -0.000 0.000 0.216 560 A C 1.196 178.639 177.584 -0.235 0.000 1.152 560 A CA -0.151 51.846 52.037 -0.066 0.000 0.708 560 A CB -0.106 18.882 19.000 -0.020 0.000 0.805 560 A HN 0.322 nan 8.150 nan 0.000 0.460 561 L N 0.964 121.848 121.223 -0.565 0.000 2.461 561 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 561 L C 0.156 176.793 176.870 -0.387 0.000 1.197 561 L CA -0.142 54.012 54.840 -1.143 0.000 0.836 561 L CB 0.250 41.322 42.059 -1.645 0.000 1.105 561 L HN 0.644 nan 8.230 nan 0.000 0.477 562 N N -1.123 117.483 118.700 -0.156 0.000 2.235 562 N HA 0.225 4.964 4.740 -0.000 0.000 0.293 562 N C -0.223 175.550 175.510 0.439 0.000 1.083 562 N CA -0.772 52.417 53.050 0.232 0.000 0.801 562 N CB 1.779 40.350 38.487 0.140 0.000 1.559 562 N HN 0.341 nan 8.380 nan 0.000 0.472 563 S N 0.468 116.402 115.700 0.390 0.000 2.469 563 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 563 S C 1.187 175.892 174.600 0.175 0.000 0.998 563 S CA 0.491 58.901 58.200 0.350 0.000 0.957 563 S CB -0.581 62.771 63.200 0.255 0.000 0.764 563 S HN 0.740 nan 8.310 nan 0.000 0.514 564 N N 0.768 119.523 118.700 0.093 0.000 2.463 564 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 564 N C -0.662 174.901 175.510 0.089 0.000 1.078 564 N CA 0.646 53.714 53.050 0.029 0.000 0.902 564 N CB 0.279 38.683 38.487 -0.138 0.000 0.970 564 N HN 0.305 nan 8.380 nan 0.000 0.451 565 D N -0.634 119.889 120.400 0.205 0.000 2.533 565 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 565 D C -0.823 175.650 176.300 0.288 0.000 1.056 565 D CA -0.496 53.605 54.000 0.169 0.000 1.054 565 D CB 1.779 42.615 40.800 0.060 0.000 1.400 565 D HN 0.052 nan 8.370 nan 0.000 0.533 566 A N 0.251 123.154 122.820 0.138 0.000 2.295 566 A HA 0.715 5.035 4.320 -0.000 0.000 0.318 566 A C -1.085 176.617 177.584 0.195 0.000 1.134 566 A CA -0.315 51.859 52.037 0.227 0.000 0.827 566 A CB 0.300 19.349 19.000 0.081 0.000 1.136 566 A HN 0.415 nan 8.150 nan 0.000 0.493 567 F N 0.344 120.482 119.950 0.313 0.000 2.576 567 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 567 F C -0.184 175.766 175.800 0.249 0.000 1.078 567 F CA -0.694 57.460 58.000 0.258 0.000 0.921 567 F CB 2.591 41.711 39.000 0.200 0.000 1.232 567 F HN 0.305 nan 8.300 nan 0.000 0.459 568 V N 4.331 124.470 119.914 0.375 0.000 2.417 568 V HA 0.394 4.513 4.120 -0.000 0.000 0.291 568 V C -0.678 175.637 176.094 0.368 0.000 1.024 568 V CA -0.720 61.761 62.300 0.302 0.000 0.861 568 V CB 1.815 33.710 31.823 0.121 0.000 0.985 568 V HN 0.555 nan 8.190 nan 0.000 0.436 569 L N 5.680 127.109 121.223 0.343 0.000 2.319 569 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 569 L C -0.385 176.636 176.870 0.252 0.000 1.005 569 L CA -0.409 54.600 54.840 0.282 0.000 0.828 569 L CB 1.270 43.476 42.059 0.245 0.000 1.227 569 L HN 0.596 nan 8.230 nan 0.000 0.415 570 K N 3.598 124.118 120.400 0.200 0.000 2.323 570 K HA 0.531 4.851 4.320 -0.000 0.000 0.259 570 K C -0.681 175.981 176.600 0.104 0.000 0.947 570 K CA -0.262 56.105 56.287 0.133 0.000 0.819 570 K CB 1.871 34.450 32.500 0.132 0.000 1.109 570 K HN 0.740 nan 8.250 nan 0.000 0.429 571 T N 0.317 114.915 114.554 0.073 0.000 2.888 571 T HA 0.436 4.785 4.350 -0.000 0.000 0.288 571 T C -2.156 172.563 174.700 0.031 0.000 1.063 571 T CA -1.743 60.391 62.100 0.055 0.000 1.010 571 T CB 1.565 70.475 68.868 0.070 0.000 1.214 571 T HN 0.245 nan 8.240 nan 0.000 0.533 572 P HA -0.012 nan 4.420 nan 0.000 0.219 572 P C 1.223 178.526 177.300 0.006 0.000 1.146 572 P CA 1.134 64.242 63.100 0.014 0.000 0.808 572 P CB 0.066 31.774 31.700 0.014 0.000 0.779 573 S N -3.339 112.366 115.700 0.008 0.000 2.578 573 S HA 0.611 5.081 4.470 -0.000 0.000 0.228 573 S C 0.558 175.141 174.600 -0.028 0.000 1.022 573 S CA 0.084 58.283 58.200 -0.002 0.000 0.967 573 S CB 0.303 63.511 63.200 0.014 0.000 0.914 573 S HN 0.115 nan 8.310 nan 0.000 0.515 574 A N 0.278 123.071 122.820 -0.045 0.000 2.601 574 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 574 A C -1.337 176.138 177.584 -0.181 0.000 1.075 574 A CA -0.376 51.571 52.037 -0.150 0.000 0.671 574 A CB 0.849 19.744 19.000 -0.174 0.000 1.277 574 A HN 1.277 nan 8.150 nan 0.000 0.417 575 A N 0.061 122.671 122.820 -0.351 0.000 2.486 575 A HA 0.805 5.125 4.320 -0.000 0.000 0.300 575 A C -1.851 175.502 177.584 -0.385 0.000 1.048 575 A CA -0.352 51.554 52.037 -0.218 0.000 0.696 575 A CB 0.955 19.900 19.000 -0.092 0.000 1.278 575 A HN 1.162 nan 8.150 nan 0.000 0.405 576 Y N 0.503 120.879 120.300 0.126 0.000 2.442 576 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 576 Y C -0.292 175.710 175.900 0.171 0.000 0.976 576 Y CA -0.608 57.590 58.100 0.162 0.000 1.040 576 Y CB 2.394 41.050 38.460 0.326 0.000 1.228 576 Y HN 0.649 nan 8.280 nan 0.000 0.451 577 L N 3.949 125.329 121.223 0.263 0.000 2.297 577 L HA 0.359 4.699 4.340 -0.000 0.000 0.277 577 L C -1.346 175.644 176.870 0.201 0.000 1.040 577 L CA -0.530 54.433 54.840 0.205 0.000 0.867 577 L CB 0.405 42.520 42.059 0.092 0.000 1.244 577 L HN 0.828 nan 8.230 nan 0.000 0.433 578 W N 6.063 127.398 121.300 0.058 0.000 2.338 578 W HA 0.500 5.159 4.660 -0.000 0.000 0.307 578 W C -1.086 175.432 176.519 -0.002 0.000 1.167 578 W CA -0.397 56.892 57.345 -0.093 0.000 1.208 578 W CB 1.275 30.652 29.460 -0.137 0.000 1.228 578 W HN 0.113 nan 8.180 nan 0.000 0.499 579 V N 7.812 127.421 119.914 -0.507 0.000 2.350 579 V HA 0.448 4.568 4.120 -0.000 0.000 0.285 579 V C 0.876 176.474 176.094 -0.826 0.000 1.014 579 V CA -0.832 61.213 62.300 -0.425 0.000 0.831 579 V CB 0.545 32.209 31.823 -0.265 0.000 1.000 579 V HN 0.772 nan 8.190 nan 0.000 0.433 580 G N 2.972 111.385 108.800 -0.644 0.000 2.554 580 G HA2 0.250 4.210 3.960 -0.000 0.000 0.238 580 G HA3 0.250 4.210 3.960 -0.000 0.000 0.238 580 G C 1.021 175.763 174.900 -0.265 0.000 1.259 580 G CA 0.238 45.020 45.100 -0.530 0.000 0.843 580 G HN 0.689 nan 8.290 nan 0.000 0.582 581 T N 1.592 116.040 114.554 -0.175 0.000 2.803 581 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 581 T C 2.347 177.026 174.700 -0.035 0.000 1.052 581 T CA 1.579 63.624 62.100 -0.091 0.000 1.136 581 T CB -0.099 68.749 68.868 -0.034 0.000 0.864 581 T HN 0.634 nan 8.240 nan 0.000 0.467 582 G N 0.697 109.497 108.800 0.000 0.000 2.985 582 G HA2 0.417 4.377 3.960 -0.000 0.000 0.209 582 G HA3 0.417 4.377 3.960 -0.000 0.000 0.209 582 G C 0.494 175.408 174.900 0.024 0.000 1.165 582 G CA 0.156 45.275 45.100 0.031 0.000 0.776 582 G HN 0.661 nan 8.290 nan 0.000 0.541 583 A N 0.914 123.733 122.820 -0.001 0.000 2.477 583 A HA 0.549 4.869 4.320 -0.000 0.000 0.246 583 A C 0.970 178.550 177.584 -0.007 0.000 1.078 583 A CA 0.273 52.313 52.037 0.004 0.000 0.770 583 A CB 0.286 19.282 19.000 -0.006 0.000 1.011 583 A HN 0.710 nan 8.150 nan 0.000 0.494 584 S N 1.464 117.163 115.700 -0.000 0.000 2.652 584 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 584 S C 0.627 175.217 174.600 -0.017 0.000 1.243 584 S CA -0.424 57.772 58.200 -0.007 0.000 0.999 584 S CB 0.865 64.064 63.200 -0.002 0.000 0.973 584 S HN 0.646 nan 8.310 nan 0.000 0.544 585 E N 0.982 121.170 120.200 -0.019 0.000 2.153 585 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 585 E C 2.259 178.844 176.600 -0.025 0.000 0.988 585 E CA 1.416 57.801 56.400 -0.023 0.000 0.811 585 E CB -0.918 28.769 29.700 -0.023 0.000 0.746 585 E HN 0.799 nan 8.360 nan 0.000 0.466 586 A N 1.261 124.067 122.820 -0.023 0.000 1.933 586 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 586 A C 2.030 179.595 177.584 -0.031 0.000 1.175 586 A CA 1.553 53.573 52.037 -0.027 0.000 0.628 586 A CB -0.367 18.618 19.000 -0.026 0.000 0.814 586 A HN 0.220 nan 8.150 nan 0.000 0.444 587 E N -0.201 119.983 120.200 -0.027 0.000 2.072 587 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 587 E C 2.038 178.621 176.600 -0.027 0.000 0.982 587 E CA 1.275 57.657 56.400 -0.030 0.000 0.803 587 E CB -0.124 29.564 29.700 -0.021 0.000 0.755 587 E HN 0.595 nan 8.360 nan 0.000 0.453 588 K N 0.237 120.623 120.400 -0.023 0.000 2.057 588 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 588 K C 2.279 178.862 176.600 -0.028 0.000 1.049 588 K CA 1.680 57.953 56.287 -0.022 0.000 0.931 588 K CB -0.196 32.287 32.500 -0.028 0.000 0.714 588 K HN 0.021 nan 8.250 nan 0.000 0.440 589 T N 0.313 114.847 114.554 -0.032 0.000 2.746 589 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 589 T C 1.983 176.655 174.700 -0.046 0.000 1.039 589 T CA 1.546 63.624 62.100 -0.037 0.000 1.142 589 T CB -0.618 68.230 68.868 -0.035 0.000 0.866 589 T HN 0.508 nan 8.240 nan 0.000 0.444 590 G N 1.033 109.803 108.800 -0.050 0.000 2.422 590 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.218 590 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.218 590 G C 1.809 176.662 174.900 -0.079 0.000 1.146 590 G CA 0.911 45.971 45.100 -0.067 0.000 0.769 590 G HN 0.584 nan 8.290 nan 0.000 0.547 591 A N 0.351 123.136 122.820 -0.060 0.000 1.933 591 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 591 A C 2.328 179.876 177.584 -0.061 0.000 1.175 591 A CA 1.843 53.848 52.037 -0.054 0.000 0.628 591 A CB -0.374 18.624 19.000 -0.004 0.000 0.814 591 A HN 0.457 nan 8.150 nan 0.000 0.444 592 Q N -0.651 119.119 119.800 -0.050 0.000 2.119 592 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 592 Q C 1.912 177.871 176.000 -0.068 0.000 0.972 592 Q CA 1.295 57.068 55.803 -0.050 0.000 0.847 592 Q CB -0.151 28.563 28.738 -0.041 0.000 0.903 592 Q HN 0.622 nan 8.270 nan 0.000 0.433 593 E N 0.963 121.117 120.200 -0.077 0.000 2.077 593 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 593 E C 2.061 178.588 176.600 -0.121 0.000 0.989 593 E CA 0.591 56.938 56.400 -0.089 0.000 0.800 593 E CB -0.271 29.377 29.700 -0.086 0.000 0.746 593 E HN 0.359 nan 8.360 nan 0.000 0.452 594 L N 0.665 121.794 121.223 -0.156 0.000 2.012 594 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 594 L C 2.455 179.208 176.870 -0.194 0.000 1.073 594 L CA 1.140 55.842 54.840 -0.230 0.000 0.748 594 L CB -0.243 41.622 42.059 -0.324 0.000 0.891 594 L HN 0.152 nan 8.230 nan 0.000 0.431 595 L N -0.437 120.702 121.223 -0.140 0.000 2.131 595 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 595 L C 2.749 179.569 176.870 -0.083 0.000 1.092 595 L CA 1.217 55.997 54.840 -0.100 0.000 0.759 595 L CB -0.421 41.600 42.059 -0.064 0.000 0.903 595 L HN 0.290 nan 8.230 nan 0.000 0.435 596 R N -0.290 120.162 120.500 -0.080 0.000 2.081 596 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 596 R C 2.156 178.415 176.300 -0.069 0.000 1.131 596 R CA 1.462 57.522 56.100 -0.067 0.000 0.960 596 R CB -0.264 29.999 30.300 -0.063 0.000 0.856 596 R HN 0.112 nan 8.270 nan 0.000 0.436 597 V N 0.822 120.685 119.914 -0.085 0.000 2.407 597 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 597 V C 1.816 177.877 176.094 -0.056 0.000 1.055 597 V CA 1.235 63.492 62.300 -0.072 0.000 1.049 597 V CB -0.359 31.411 31.823 -0.088 0.000 0.662 597 V HN 0.278 nan 8.190 nan 0.000 0.455 598 L N -0.350 120.829 121.223 -0.073 0.000 2.610 598 L HA 0.153 4.492 4.340 -0.000 0.000 0.232 598 L C 1.321 178.167 176.870 -0.041 0.000 1.149 598 L CA 0.798 55.606 54.840 -0.053 0.000 0.872 598 L CB -1.310 40.708 42.059 -0.068 0.000 0.992 598 L HN 0.394 nan 8.230 nan 0.000 0.447 599 R N -1.123 119.350 120.500 -0.045 0.000 3.422 599 R HA -0.177 4.162 4.340 -0.000 0.000 0.267 599 R C 0.139 176.417 176.300 -0.037 0.000 1.074 599 R CA 0.589 56.666 56.100 -0.039 0.000 0.718 599 R CB -2.305 27.975 30.300 -0.032 0.000 1.157 599 R HN 0.311 nan 8.270 nan 0.000 0.440 600 A N 0.672 123.467 122.820 -0.042 0.000 2.386 600 A HA 0.576 4.896 4.320 -0.000 0.000 0.311 600 A C -0.602 176.953 177.584 -0.048 0.000 1.068 600 A CA -0.637 51.374 52.037 -0.043 0.000 0.743 600 A CB 1.739 20.716 19.000 -0.039 0.000 1.258 600 A HN 0.166 nan 8.150 nan 0.000 0.429 601 Q N 2.103 121.872 119.800 -0.053 0.000 2.274 601 Q HA 0.528 4.868 4.340 -0.000 0.000 0.256 601 Q C -2.340 173.617 176.000 -0.072 0.000 0.927 601 Q CA -1.435 54.335 55.803 -0.054 0.000 0.939 601 Q CB 1.323 30.031 28.738 -0.050 0.000 1.201 601 Q HN 0.597 nan 8.270 nan 0.000 0.426 602 P HA 0.202 nan 4.420 nan 0.000 0.287 602 P C -1.057 176.199 177.300 -0.073 0.000 1.270 602 P CA -0.528 62.531 63.100 -0.069 0.000 0.844 602 P CB 1.217 32.908 31.700 -0.015 0.000 1.068 603 V N 3.621 123.468 119.914 -0.111 0.000 2.488 603 V HA 0.067 4.186 4.120 -0.000 0.000 0.277 603 V C 0.824 176.952 176.094 0.057 0.000 1.046 603 V CA -0.290 61.993 62.300 -0.027 0.000 0.986 603 V CB 0.406 32.220 31.823 -0.015 0.000 0.989 603 V HN 0.489 nan 8.190 nan 0.000 0.475 604 Q N 3.814 123.628 119.800 0.022 0.000 2.293 604 Q HA 0.349 4.689 4.340 -0.000 0.000 0.263 604 Q C -0.629 175.355 176.000 -0.026 0.000 1.002 604 Q CA -0.005 55.798 55.803 0.000 0.000 0.910 604 Q CB 1.573 30.294 28.738 -0.027 0.000 1.185 604 Q HN 0.548 nan 8.270 nan 0.000 0.401 605 V N 1.792 121.660 119.914 -0.076 0.000 2.483 605 V HA 0.560 4.680 4.120 -0.000 0.000 0.297 605 V C -0.204 175.673 176.094 -0.360 0.000 1.027 605 V CA -1.011 61.163 62.300 -0.210 0.000 0.855 605 V CB 1.712 33.333 31.823 -0.337 0.000 0.995 605 V HN 0.818 nan 8.190 nan 0.000 0.424 606 A N 3.250 125.867 122.820 -0.339 0.000 2.327 606 A HA 0.551 4.871 4.320 -0.000 0.000 0.283 606 A C 0.242 177.508 177.584 -0.529 0.000 1.127 606 A CA -0.384 51.403 52.037 -0.417 0.000 0.810 606 A CB 0.384 19.238 19.000 -0.244 0.000 1.066 606 A HN 0.947 nan 8.150 nan 0.000 0.492 607 E N 1.056 120.812 120.200 -0.740 0.000 2.558 607 E HA 0.291 4.640 4.350 -0.000 0.000 0.255 607 E C 1.226 177.759 176.600 -0.110 0.000 0.968 607 E CA 1.162 57.258 56.400 -0.506 0.000 0.939 607 E CB -0.016 29.377 29.700 -0.511 0.000 0.921 607 E HN 1.455 nan 8.360 nan 0.000 0.477 608 G N 3.107 111.966 108.800 0.098 0.000 2.234 608 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 608 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 608 G C 0.405 175.362 174.900 0.094 0.000 0.997 608 G CA 0.346 45.527 45.100 0.135 0.000 0.623 608 G HN 0.936 nan 8.290 nan 0.000 0.514 609 S N 0.338 116.044 115.700 0.010 0.000 2.668 609 S HA 0.576 5.046 4.470 -0.000 0.000 0.244 609 S C -0.229 174.344 174.600 -0.045 0.000 1.140 609 S CA -0.207 57.994 58.200 0.002 0.000 1.134 609 S CB 0.958 64.141 63.200 -0.027 0.000 0.954 609 S HN 0.374 nan 8.310 nan 0.000 0.490 610 E N 4.049 124.222 120.200 -0.046 0.000 2.384 610 E HA 0.322 4.672 4.350 -0.000 0.000 0.266 610 E C -2.110 174.437 176.600 -0.088 0.000 1.012 610 E CA -1.271 54.978 56.400 -0.251 0.000 0.901 610 E CB 0.280 29.651 29.700 -0.548 0.000 0.967 610 E HN 0.356 nan 8.360 nan 0.000 0.435 611 P HA 0.091 nan 4.420 nan 0.000 0.274 611 P C -0.214 177.120 177.300 0.056 0.000 1.237 611 P CA -0.367 62.744 63.100 0.019 0.000 0.793 611 P CB 0.883 32.617 31.700 0.056 0.000 0.977 612 D N 1.488 121.970 120.400 0.137 0.000 2.149 612 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 612 D C 2.172 178.558 176.300 0.143 0.000 0.990 612 D CA 1.944 56.060 54.000 0.193 0.000 0.839 612 D CB -0.893 40.000 40.800 0.155 0.000 0.948 612 D HN 0.632 nan 8.370 nan 0.000 0.460 613 G N -0.052 108.816 108.800 0.112 0.000 2.450 613 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 613 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 613 G C 1.494 176.382 174.900 -0.020 0.000 1.130 613 G CA 0.400 45.573 45.100 0.122 0.000 0.760 613 G HN 0.292 nan 8.290 nan 0.000 0.557 614 F N 0.126 119.797 119.950 -0.466 0.000 2.075 614 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 614 F C 2.461 177.961 175.800 -0.501 0.000 1.113 614 F CA 1.613 59.056 58.000 -0.927 0.000 1.218 614 F CB -0.205 38.102 39.000 -1.156 0.000 0.984 614 F HN 0.228 nan 8.300 nan 0.000 0.472 615 W N 0.907 122.136 121.300 -0.119 0.000 2.358 615 W HA -0.120 4.540 4.660 -0.000 0.000 0.303 615 W C 2.404 178.814 176.519 -0.181 0.000 1.208 615 W CA 1.108 58.349 57.345 -0.174 0.000 1.274 615 W CB -0.524 28.927 29.460 -0.014 0.000 1.138 615 W HN 0.044 nan 8.180 nan 0.000 0.515 616 E N 0.362 120.632 120.200 0.118 0.000 2.085 616 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 616 E C 2.320 178.915 176.600 -0.008 0.000 0.994 616 E CA 1.398 57.833 56.400 0.058 0.000 0.801 616 E CB -0.470 29.271 29.700 0.069 0.000 0.743 616 E HN 0.262 nan 8.360 nan 0.000 0.453 617 A N 0.857 123.636 122.820 -0.068 0.000 1.972 617 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 617 A C 2.009 179.514 177.584 -0.132 0.000 1.169 617 A CA 0.965 52.956 52.037 -0.076 0.000 0.635 617 A CB -0.404 18.566 19.000 -0.050 0.000 0.810 617 A HN 0.156 nan 8.150 nan 0.000 0.446 618 L N -1.088 120.004 121.223 -0.217 0.000 2.599 618 L HA 0.198 4.538 4.340 -0.000 0.000 0.230 618 L C 1.559 178.382 176.870 -0.078 0.000 1.141 618 L CA 0.488 55.215 54.840 -0.189 0.000 0.877 618 L CB -0.214 41.673 42.059 -0.287 0.000 1.009 618 L HN 0.569 nan 8.230 nan 0.000 0.447 619 G N -0.221 108.554 108.800 -0.042 0.000 2.136 619 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.242 619 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.242 619 G C 0.493 175.389 174.900 -0.006 0.000 0.989 619 G CA -0.062 45.027 45.100 -0.018 0.000 0.682 619 G HN 0.863 nan 8.290 nan 0.000 0.522 620 G N -1.402 107.409 108.800 0.018 0.000 2.525 620 G HA2 0.380 4.340 3.960 -0.000 0.000 0.685 620 G HA3 0.380 4.340 3.960 -0.000 0.000 0.685 620 G C -0.432 174.459 174.900 -0.014 0.000 1.285 620 G CA 0.193 45.301 45.100 0.012 0.000 0.849 620 G HN 0.996 nan 8.290 nan 0.000 0.653 621 K N 0.232 120.534 120.400 -0.164 0.000 2.350 621 K HA 0.656 4.975 4.320 -0.000 0.000 0.279 621 K C 0.437 176.798 176.600 -0.399 0.000 1.027 621 K CA 0.492 56.418 56.287 -0.602 0.000 0.969 621 K CB 0.606 32.498 32.500 -1.013 0.000 0.954 621 K HN 1.704 nan 8.250 nan 0.000 0.474 622 A N 2.524 125.108 122.820 -0.394 0.000 2.609 622 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 622 A C -1.275 176.237 177.584 -0.119 0.000 1.096 622 A CA -0.628 51.294 52.037 -0.192 0.000 0.684 622 A CB 1.027 19.974 19.000 -0.089 0.000 1.282 622 A HN 0.826 nan 8.150 nan 0.000 0.412 623 A N -0.148 122.616 122.820 -0.093 0.000 2.466 623 A HA 0.582 4.901 4.320 -0.000 0.000 0.238 623 A C -0.084 177.500 177.584 0.001 0.000 1.074 623 A CA 1.048 53.020 52.037 -0.110 0.000 0.774 623 A CB -0.344 18.588 19.000 -0.114 0.000 1.015 623 A HN 1.968 nan 8.150 nan 0.000 0.498 624 Y N -1.070 119.208 120.300 -0.038 0.000 2.889 624 Y HA 0.720 5.270 4.550 -0.000 0.000 0.317 624 Y C -0.221 175.660 175.900 -0.032 0.000 1.414 624 Y CA -1.567 56.503 58.100 -0.050 0.000 1.091 624 Y CB 0.710 39.124 38.460 -0.077 0.000 1.358 624 Y HN 0.497 nan 8.280 nan 0.000 0.487 625 R N 1.157 121.774 120.500 0.195 0.000 2.272 625 R HA 0.504 4.844 4.340 -0.000 0.000 0.334 625 R C -0.766 175.571 176.300 0.063 0.000 1.117 625 R CA 0.094 56.227 56.100 0.056 0.000 0.966 625 R CB 0.531 30.837 30.300 0.010 0.000 1.049 625 R HN 0.749 nan 8.270 nan 0.000 0.477 626 T N 0.755 115.293 114.554 -0.026 0.000 2.843 626 T HA 0.630 4.980 4.350 -0.000 0.000 0.302 626 T C -1.494 173.222 174.700 0.027 0.000 1.232 626 T CA -0.493 61.605 62.100 -0.004 0.000 1.009 626 T CB 1.456 70.282 68.868 -0.069 0.000 1.254 626 T HN 0.616 nan 8.240 nan 0.000 0.504 627 S N 2.162 117.904 115.700 0.069 0.000 2.645 627 S HA 0.480 4.949 4.470 -0.000 0.000 0.268 627 S C -2.758 171.927 174.600 0.142 0.000 1.110 627 S CA -0.872 57.407 58.200 0.131 0.000 0.823 627 S CB 0.831 64.171 63.200 0.234 0.000 1.091 627 S HN 0.433 nan 8.310 nan 0.000 0.466 628 P HA -0.092 nan 4.420 nan 0.000 0.216 628 P C 1.580 178.997 177.300 0.194 0.000 1.153 628 P CA 1.393 64.580 63.100 0.145 0.000 0.858 628 P CB 0.029 31.806 31.700 0.128 0.000 0.789 629 R N -0.424 120.245 120.500 0.281 0.000 2.090 629 R HA 0.023 4.363 4.340 -0.000 0.000 0.228 629 R C 2.189 178.751 176.300 0.435 0.000 1.110 629 R CA 1.168 57.503 56.100 0.391 0.000 0.973 629 R CB -1.413 29.193 30.300 0.510 0.000 0.869 629 R HN 0.123 nan 8.270 nan 0.000 0.440 630 L N 0.233 121.629 121.223 0.288 0.000 2.131 630 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 630 L C 2.069 178.967 176.870 0.047 0.000 1.092 630 L CA 1.430 56.239 54.840 -0.052 0.000 0.759 630 L CB -0.241 41.664 42.059 -0.257 0.000 0.903 630 L HN 0.155 nan 8.230 nan 0.000 0.435 631 K N -0.784 119.677 120.400 0.103 0.000 2.366 631 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 631 K C 0.379 177.034 176.600 0.093 0.000 1.044 631 K CA 0.107 56.449 56.287 0.092 0.000 0.973 631 K CB -0.070 32.484 32.500 0.090 0.000 0.767 631 K HN 0.141 nan 8.250 nan 0.000 0.475 632 D N 1.706 122.184 120.400 0.131 0.000 2.383 632 D HA -0.024 4.616 4.640 -0.000 0.000 0.252 632 D C 0.593 176.957 176.300 0.107 0.000 1.166 632 D CA 0.464 54.538 54.000 0.124 0.000 0.879 632 D CB 1.173 42.069 40.800 0.161 0.000 1.164 632 D HN -0.096 nan 8.370 nan 0.000 0.462 633 K N 3.512 123.955 120.400 0.071 0.000 2.262 633 K HA -0.023 4.296 4.320 -0.000 0.000 0.200 633 K C 1.636 178.265 176.600 0.049 0.000 1.049 633 K CA 0.136 56.453 56.287 0.051 0.000 0.979 633 K CB 0.306 32.821 32.500 0.025 0.000 0.773 633 K HN 0.270 nan 8.250 nan 0.000 0.474 634 K N 0.634 121.065 120.400 0.053 0.000 2.007 634 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 634 K C 0.811 177.431 176.600 0.033 0.000 1.047 634 K CA 0.925 57.234 56.287 0.037 0.000 0.937 634 K CB -0.024 32.499 32.500 0.038 0.000 0.718 634 K HN 0.130 nan 8.250 nan 0.000 0.438 639 P HA 0.177 nan 4.420 nan 0.000 0.275 639 P C -2.549 174.666 177.300 -0.142 0.000 1.227 639 P CA -1.329 61.718 63.100 -0.088 0.000 0.781 639 P CB 0.886 32.542 31.700 -0.073 0.000 0.906 640 P HA 0.202 nan 4.420 nan 0.000 0.266 640 P C -0.207 176.961 177.300 -0.220 0.000 1.195 640 P CA 0.301 63.186 63.100 -0.358 0.000 0.768 640 P CB 0.498 31.686 31.700 -0.854 0.000 0.838 641 R N 1.759 122.194 120.500 -0.108 0.000 2.599 641 R HA 0.626 4.965 4.340 -0.000 0.000 0.295 641 R C -0.910 175.270 176.300 -0.200 0.000 0.963 641 R CA -1.050 54.946 56.100 -0.174 0.000 0.883 641 R CB 1.454 31.706 30.300 -0.080 0.000 1.171 641 R HN 0.335 nan 8.270 nan 0.000 0.450 642 L N 3.060 124.060 121.223 -0.371 0.000 2.329 642 L HA 0.616 4.956 4.340 -0.000 0.000 0.279 642 L C -1.599 175.009 176.870 -0.436 0.000 1.014 642 L CA -0.173 54.543 54.840 -0.206 0.000 0.814 642 L CB 1.048 43.038 42.059 -0.114 0.000 1.257 642 L HN 0.461 nan 8.230 nan 0.000 0.424 643 F N 3.359 123.371 119.950 0.102 0.000 2.565 643 F HA 0.759 5.286 4.527 -0.000 0.000 0.313 643 F C 0.150 176.006 175.800 0.093 0.000 1.091 643 F CA -0.684 57.369 58.000 0.087 0.000 0.915 643 F CB 1.939 40.987 39.000 0.079 0.000 1.208 643 F HN 0.584 nan 8.300 nan 0.000 0.453 644 A N 1.624 124.581 122.820 0.228 0.000 2.274 644 A HA 0.672 4.992 4.320 -0.000 0.000 0.309 644 A C -1.097 176.544 177.584 0.095 0.000 1.226 644 A CA -0.454 51.678 52.037 0.159 0.000 0.853 644 A CB 0.137 19.201 19.000 0.107 0.000 1.146 644 A HN 0.869 nan 8.150 nan 0.000 0.518 645 C N 1.969 121.320 119.300 0.085 0.000 2.301 645 C HA 0.817 5.277 4.460 -0.000 0.000 0.323 645 C C 0.518 175.493 174.990 -0.026 0.000 1.265 645 C CA -0.524 58.453 59.018 -0.068 0.000 1.503 645 C CB 0.007 27.823 27.740 0.126 0.000 2.195 645 C HN 0.892 nan 8.230 nan 0.000 0.477 646 S N 1.388 116.967 115.700 -0.202 0.000 2.556 646 S HA 0.485 4.955 4.470 -0.000 0.000 0.271 646 S C -0.024 174.562 174.600 -0.024 0.000 1.135 646 S CA -0.641 57.549 58.200 -0.017 0.000 0.858 646 S CB 0.873 64.075 63.200 0.004 0.000 1.114 646 S HN 0.905 nan 8.310 nan 0.000 0.468 647 N N 1.853 120.631 118.700 0.131 0.000 2.275 647 N HA 0.122 4.861 4.740 -0.000 0.000 0.236 647 N C 0.985 176.543 175.510 0.080 0.000 1.154 647 N CA -0.406 52.726 53.050 0.136 0.000 0.866 647 N CB 0.079 38.700 38.487 0.223 0.000 1.093 647 N HN 0.577 nan 8.380 nan 0.000 0.515 648 K N 1.483 121.917 120.400 0.057 0.000 2.211 648 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 648 K C 1.865 178.486 176.600 0.036 0.000 1.050 648 K CA 1.159 57.473 56.287 0.045 0.000 0.945 648 K CB -0.428 32.097 32.500 0.042 0.000 0.732 648 K HN 0.493 nan 8.250 nan 0.000 0.451 649 I N -2.803 117.785 120.570 0.030 0.000 3.444 649 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 649 I C 0.991 177.127 176.117 0.031 0.000 1.302 649 I CA 0.583 61.898 61.300 0.026 0.000 1.368 649 I CB -0.098 37.912 38.000 0.017 0.000 1.048 649 I HN 0.399 nan 8.210 nan 0.000 0.487 650 G N 2.229 111.054 108.800 0.041 0.000 2.195 650 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.224 650 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.224 650 G C 0.279 175.213 174.900 0.057 0.000 0.990 650 G CA 0.064 45.190 45.100 0.044 0.000 0.639 650 G HN 0.762 nan 8.290 nan 0.000 0.514 651 R N -1.493 119.048 120.500 0.068 0.000 2.734 651 R HA 0.708 5.048 4.340 -0.000 0.000 0.271 651 R C -1.042 175.337 176.300 0.132 0.000 1.021 651 R CA -1.194 54.965 56.100 0.099 0.000 0.893 651 R CB 0.838 31.186 30.300 0.079 0.000 1.244 651 R HN 0.391 nan 8.270 nan 0.000 0.464 652 F N 2.656 122.622 119.950 0.027 0.000 2.438 652 F HA 0.442 4.969 4.527 -0.000 0.000 0.356 652 F C -0.332 175.491 175.800 0.038 0.000 1.099 652 F CA 0.069 58.087 58.000 0.031 0.000 1.185 652 F CB 1.082 40.096 39.000 0.023 0.000 1.115 652 F HN 0.446 nan 8.300 nan 0.000 0.526 653 V N 4.885 124.419 119.914 -0.632 0.000 3.130 653 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 653 V C -0.948 174.796 176.094 -0.583 0.000 1.158 653 V CA -1.103 60.932 62.300 -0.442 0.000 1.029 653 V CB 2.090 33.814 31.823 -0.165 0.000 1.057 653 V HN 0.668 nan 8.190 nan 0.000 0.436 654 I N 1.776 122.183 120.570 -0.273 0.000 2.478 654 I HA 0.668 4.838 4.170 -0.000 0.000 0.287 654 I C -0.921 175.240 176.117 0.074 0.000 1.042 654 I CA -0.331 60.896 61.300 -0.121 0.000 1.067 654 I CB 2.082 40.025 38.000 -0.094 0.000 1.233 654 I HN 0.693 nan 8.210 nan 0.000 0.431 655 E N 4.604 124.894 120.200 0.149 0.000 2.317 655 E HA 0.344 4.694 4.350 -0.000 0.000 0.270 655 E C -1.067 175.680 176.600 0.245 0.000 0.885 655 E CA -0.794 55.727 56.400 0.202 0.000 0.760 655 E CB 2.759 32.515 29.700 0.093 0.000 1.227 655 E HN 0.535 nan 8.360 nan 0.000 0.434 656 E N 0.809 121.118 120.200 0.182 0.000 2.366 656 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 656 E C -0.829 175.705 176.600 -0.110 0.000 1.051 656 E CA -0.407 55.916 56.400 -0.129 0.000 0.884 656 E CB 0.934 30.518 29.700 -0.192 0.000 1.006 656 E HN 0.085 nan 8.360 nan 0.000 0.417 657 V N 7.125 126.928 119.914 -0.186 0.000 2.294 657 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 657 V C -1.862 174.154 176.094 -0.129 0.000 1.027 657 V CA -1.371 60.865 62.300 -0.106 0.000 0.823 657 V CB 0.601 32.386 31.823 -0.065 0.000 1.030 657 V HN 0.713 nan 8.190 nan 0.000 0.457 658 P HA 0.635 nan 4.420 nan 0.000 0.279 658 P C 0.304 177.563 177.300 -0.068 0.000 1.276 658 P CA 0.419 63.469 63.100 -0.084 0.000 0.801 658 P CB 1.354 33.020 31.700 -0.058 0.000 1.127 659 G N -0.096 108.666 108.800 -0.063 0.000 2.660 659 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.247 659 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.247 659 G C -0.802 174.063 174.900 -0.058 0.000 1.328 659 G CA -0.691 44.379 45.100 -0.050 0.000 0.884 659 G HN 0.573 nan 8.290 nan 0.000 0.531 660 E N -0.177 119.996 120.200 -0.044 0.000 2.398 660 E HA 0.298 4.648 4.350 -0.000 0.000 0.263 660 E C 0.774 177.340 176.600 -0.056 0.000 1.046 660 E CA -0.228 56.144 56.400 -0.045 0.000 0.908 660 E CB 0.634 30.320 29.700 -0.024 0.000 0.963 660 E HN 0.475 nan 8.360 nan 0.000 0.431 661 L N 4.026 125.190 121.223 -0.099 0.000 2.385 661 L HA 0.141 4.480 4.340 -0.000 0.000 0.281 661 L C 0.252 177.144 176.870 0.037 0.000 1.106 661 L CA -0.023 54.724 54.840 -0.154 0.000 0.856 661 L CB -0.034 41.724 42.059 -0.501 0.000 1.186 661 L HN 0.221 nan 8.230 nan 0.000 0.453 662 M N 2.363 122.056 119.600 0.154 0.000 2.578 662 M HA 0.181 4.661 4.480 -0.000 0.000 0.321 662 M C 0.823 177.235 176.300 0.186 0.000 1.182 662 M CA -0.313 55.081 55.300 0.156 0.000 0.965 662 M CB 1.636 34.242 32.600 0.009 0.000 1.694 662 M HN 0.515 nan 8.290 nan 0.000 0.461 663 Q N 1.584 121.322 119.800 -0.104 0.000 2.170 663 Q HA -0.192 4.148 4.340 -0.000 0.000 0.203 663 Q C 1.391 177.121 176.000 -0.450 0.000 0.976 663 Q CA 2.212 57.688 55.803 -0.545 0.000 0.858 663 Q CB 0.215 28.220 28.738 -1.222 0.000 0.907 663 Q HN 0.758 nan 8.270 nan 0.000 0.433 664 E N -0.405 119.589 120.200 -0.343 0.000 2.333 664 E HA -0.210 4.139 4.350 -0.000 0.000 0.198 664 E C 0.704 177.324 176.600 0.033 0.000 1.007 664 E CA 1.175 57.541 56.400 -0.057 0.000 0.845 664 E CB -0.082 29.622 29.700 0.007 0.000 0.766 664 E HN 0.399 nan 8.360 nan 0.000 0.507 665 D N 1.154 121.564 120.400 0.016 0.000 2.312 665 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 665 D C 0.507 176.830 176.300 0.037 0.000 0.964 665 D CA 0.501 54.530 54.000 0.049 0.000 0.877 665 D CB 0.023 40.867 40.800 0.073 0.000 0.924 665 D HN 0.266 nan 8.370 nan 0.000 0.515 666 L N 1.458 122.657 121.223 -0.040 0.000 2.342 666 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 666 L C 0.456 177.339 176.870 0.023 0.000 1.095 666 L CA -0.663 54.021 54.840 -0.259 0.000 0.843 666 L CB 0.660 42.194 42.059 -0.876 0.000 1.201 666 L HN -0.166 nan 8.230 nan 0.000 0.445 667 A N 2.131 125.039 122.820 0.148 0.000 2.395 667 A HA 0.282 4.602 4.320 -0.000 0.000 0.286 667 A C 1.408 179.205 177.584 0.354 0.000 1.193 667 A CA -0.172 52.003 52.037 0.229 0.000 0.852 667 A CB 0.116 19.226 19.000 0.183 0.000 1.118 667 A HN 0.856 nan 8.150 nan 0.000 0.524 668 T N -0.497 114.228 114.554 0.285 0.000 3.007 668 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 668 T C 0.658 175.409 174.700 0.084 0.000 1.107 668 T CA 1.291 63.503 62.100 0.187 0.000 1.118 668 T CB -0.249 68.639 68.868 0.034 0.000 0.889 668 T HN 0.695 nan 8.240 nan 0.000 0.506 669 D N 0.047 120.513 120.400 0.111 0.000 2.340 669 D HA 0.176 4.816 4.640 -0.000 0.000 0.217 669 D C -0.025 176.332 176.300 0.094 0.000 1.081 669 D CA -0.335 53.709 54.000 0.072 0.000 0.842 669 D CB 0.065 40.901 40.800 0.061 0.000 0.934 669 D HN 0.291 nan 8.370 nan 0.000 0.511 670 D N -0.709 119.783 120.400 0.152 0.000 2.758 670 D HA 0.403 5.042 4.640 -0.000 0.000 0.279 670 D C -0.694 175.745 176.300 0.231 0.000 1.111 670 D CA -0.710 53.392 54.000 0.171 0.000 1.109 670 D CB 2.235 43.136 40.800 0.167 0.000 1.428 670 D HN -0.233 nan 8.370 nan 0.000 0.586 671 V N 1.321 121.384 119.914 0.248 0.000 2.555 671 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 671 V C -0.309 175.997 176.094 0.353 0.000 1.038 671 V CA -0.626 61.850 62.300 0.294 0.000 0.887 671 V CB 1.621 33.579 31.823 0.224 0.000 0.991 671 V HN 0.371 nan 8.190 nan 0.000 0.434 672 M N 5.381 125.267 119.600 0.476 0.000 2.456 672 M HA 0.590 5.069 4.480 -0.000 0.000 0.324 672 M C -0.928 175.630 176.300 0.430 0.000 1.124 672 M CA -0.504 55.051 55.300 0.426 0.000 0.959 672 M CB 1.777 34.625 32.600 0.413 0.000 1.692 672 M HN 0.360 nan 8.290 nan 0.000 0.444 673 L N 3.715 125.172 121.223 0.390 0.000 2.287 673 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 673 L C -0.838 176.312 176.870 0.466 0.000 1.022 673 L CA -0.830 54.242 54.840 0.385 0.000 0.814 673 L CB 1.643 43.838 42.059 0.226 0.000 1.217 673 L HN 0.491 nan 8.230 nan 0.000 0.420 674 L N 3.731 125.250 121.223 0.492 0.000 2.295 674 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 674 L C -0.629 176.461 176.870 0.366 0.000 1.018 674 L CA -0.044 55.039 54.840 0.404 0.000 0.841 674 L CB 1.141 43.452 42.059 0.420 0.000 1.218 674 L HN 0.385 nan 8.230 nan 0.000 0.424 675 D N 2.546 123.120 120.400 0.290 0.000 2.396 675 D HA 0.198 4.838 4.640 -0.000 0.000 0.225 675 D C 0.745 177.114 176.300 0.115 0.000 1.121 675 D CA 0.007 54.151 54.000 0.241 0.000 0.853 675 D CB 1.295 42.319 40.800 0.372 0.000 1.043 675 D HN 0.647 nan 8.370 nan 0.000 0.500 676 T N 1.099 115.691 114.554 0.063 0.000 3.206 676 T HA 0.067 4.417 4.350 -0.000 0.000 0.253 676 T C 1.408 176.206 174.700 0.165 0.000 1.042 676 T CA -0.447 61.613 62.100 -0.066 0.000 0.931 676 T CB -0.525 68.292 68.868 -0.085 0.000 1.029 676 T HN 0.666 nan 8.240 nan 0.000 0.564 677 W N 1.894 123.173 121.300 -0.036 0.000 0.542 677 W HA -0.356 4.303 4.660 -0.000 0.000 0.215 677 W C -0.123 176.369 176.519 -0.044 0.000 0.917 677 W CA 2.091 59.407 57.345 -0.048 0.000 0.358 677 W CB -1.435 27.986 29.460 -0.065 0.000 1.905 677 W HN 0.615 nan 8.180 nan 0.000 1.157 678 D N 0.957 121.366 120.400 0.015 0.000 2.340 678 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 678 D C 0.713 176.948 176.300 -0.109 0.000 1.039 678 D CA 0.908 54.852 54.000 -0.094 0.000 0.866 678 D CB 0.612 41.423 40.800 0.018 0.000 0.913 678 D HN 0.330 nan 8.370 nan 0.000 0.523 679 Q N 0.058 119.793 119.800 -0.108 0.000 2.545 679 Q HA 0.350 4.689 4.340 -0.000 0.000 0.273 679 Q C -2.398 173.503 176.000 -0.164 0.000 0.975 679 Q CA -0.659 55.033 55.803 -0.186 0.000 0.876 679 Q CB 2.463 31.062 28.738 -0.233 0.000 1.472 679 Q HN -0.079 nan 8.270 nan 0.000 0.389 680 V N 3.775 123.568 119.914 -0.201 0.000 2.444 680 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 680 V C -0.914 175.127 176.094 -0.089 0.000 1.022 680 V CA -0.474 61.792 62.300 -0.057 0.000 0.850 680 V CB 1.051 32.861 31.823 -0.020 0.000 0.992 680 V HN 0.624 nan 8.190 nan 0.000 0.426 681 F N 3.420 123.502 119.950 0.220 0.000 2.385 681 F HA 0.545 5.071 4.527 -0.000 0.000 0.336 681 F C 0.333 176.286 175.800 0.256 0.000 1.100 681 F CA -0.607 57.558 58.000 0.276 0.000 1.116 681 F CB 1.667 40.980 39.000 0.522 0.000 1.166 681 F HN 0.168 nan 8.300 nan 0.000 0.511 682 V N 3.182 123.307 119.914 0.351 0.000 2.293 682 V HA 0.099 4.219 4.120 -0.000 0.000 0.275 682 V C -1.002 175.245 176.094 0.256 0.000 1.021 682 V CA -0.905 61.554 62.300 0.266 0.000 0.815 682 V CB 0.594 32.498 31.823 0.134 0.000 1.025 682 V HN 0.763 nan 8.190 nan 0.000 0.448 683 W N 5.890 127.258 121.300 0.113 0.000 2.335 683 W HA 0.630 5.289 4.660 -0.000 0.000 0.307 683 W C -0.655 175.881 176.519 0.027 0.000 1.117 683 W CA -0.547 56.794 57.345 -0.007 0.000 1.228 683 W CB 1.404 30.865 29.460 0.002 0.000 1.240 683 W HN 0.359 nan 8.180 nan 0.000 0.468 684 V N 7.936 127.543 119.914 -0.511 0.000 2.333 684 V HA 0.424 4.544 4.120 -0.000 0.000 0.274 684 V C 0.971 176.532 176.094 -0.888 0.000 1.028 684 V CA -0.717 61.312 62.300 -0.451 0.000 0.851 684 V CB 0.398 32.043 31.823 -0.298 0.000 1.000 684 V HN 0.754 nan 8.190 nan 0.000 0.456 685 G N 2.963 111.371 108.800 -0.653 0.000 2.491 685 G HA2 0.132 4.092 3.960 -0.000 0.000 0.238 685 G HA3 0.132 4.092 3.960 -0.000 0.000 0.238 685 G C 0.775 175.456 174.900 -0.366 0.000 1.277 685 G CA -0.235 44.519 45.100 -0.578 0.000 0.851 685 G HN 0.806 nan 8.290 nan 0.000 0.573 686 K N 0.145 120.338 120.400 -0.345 0.000 2.211 686 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 686 K C 0.531 177.057 176.600 -0.123 0.000 1.047 686 K CA 1.512 57.670 56.287 -0.214 0.000 0.935 686 K CB 0.157 32.542 32.500 -0.192 0.000 0.728 686 K HN 0.453 nan 8.250 nan 0.000 0.452 687 D N 0.508 120.853 120.400 -0.091 0.000 2.462 687 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 687 D C -0.229 176.060 176.300 -0.019 0.000 1.173 687 D CA 0.056 54.032 54.000 -0.040 0.000 0.831 687 D CB 0.726 41.516 40.800 -0.016 0.000 1.001 687 D HN 0.179 nan 8.370 nan 0.000 0.499 688 S N 0.206 115.887 115.700 -0.032 0.000 2.601 688 S HA 0.258 4.728 4.470 -0.000 0.000 0.271 688 S C 0.460 175.057 174.600 -0.004 0.000 1.305 688 S CA -0.765 57.437 58.200 0.003 0.000 1.022 688 S CB 1.921 65.129 63.200 0.012 0.000 0.940 688 S HN -0.119 nan 8.310 nan 0.000 0.525 689 Q N 1.229 121.041 119.800 0.020 0.000 2.306 689 Q HA 0.198 4.538 4.340 -0.000 0.000 0.241 689 Q C 1.011 177.011 176.000 -0.000 0.000 0.948 689 Q CA -0.310 55.499 55.803 0.010 0.000 0.886 689 Q CB 1.021 29.774 28.738 0.025 0.000 1.227 689 Q HN 0.976 nan 8.270 nan 0.000 0.457 690 E N 2.085 122.274 120.200 -0.018 0.000 2.130 690 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 690 E C 0.916 177.492 176.600 -0.040 0.000 0.998 690 E CA 2.009 58.390 56.400 -0.033 0.000 0.806 690 E CB 0.281 29.959 29.700 -0.037 0.000 0.738 690 E HN 0.598 nan 8.360 nan 0.000 0.459 691 E N 0.412 120.592 120.200 -0.034 0.000 2.153 691 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 691 E C 1.914 178.454 176.600 -0.099 0.000 0.988 691 E CA 1.390 57.751 56.400 -0.066 0.000 0.811 691 E CB -0.155 29.523 29.700 -0.037 0.000 0.746 691 E HN 0.456 nan 8.360 nan 0.000 0.466 692 E N 0.722 120.927 120.200 0.008 0.000 2.106 692 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 692 E C 1.951 178.582 176.600 0.052 0.000 0.984 692 E CA 0.880 57.355 56.400 0.124 0.000 0.806 692 E CB -0.041 29.787 29.700 0.212 0.000 0.750 692 E HN 0.151 nan 8.360 nan 0.000 0.458 693 K N 0.639 121.039 120.400 -0.000 0.000 2.025 693 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 693 K C 2.112 178.664 176.600 -0.081 0.000 1.049 693 K CA 1.597 57.872 56.287 -0.019 0.000 0.933 693 K CB -0.002 32.477 32.500 -0.035 0.000 0.714 693 K HN -0.033 nan 8.250 nan 0.000 0.438 694 T N 1.576 116.058 114.554 -0.121 0.000 2.684 694 T HA -0.116 4.233 4.350 -0.000 0.000 0.267 694 T C 1.527 176.087 174.700 -0.233 0.000 1.036 694 T CA 1.402 63.413 62.100 -0.148 0.000 1.148 694 T CB -0.117 68.669 68.868 -0.137 0.000 0.863 694 T HN 0.312 nan 8.240 nan 0.000 0.436 695 E N 0.822 120.763 120.200 -0.432 0.000 2.158 695 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 695 E C 2.555 178.837 176.600 -0.530 0.000 0.982 695 E CA 0.809 56.767 56.400 -0.736 0.000 0.823 695 E CB -0.274 28.433 29.700 -1.655 0.000 0.766 695 E HN 0.490 nan 8.360 nan 0.000 0.468 696 A N 1.265 123.933 122.820 -0.253 0.000 1.930 696 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 696 A C 2.320 179.890 177.584 -0.022 0.000 1.175 696 A CA 0.899 52.985 52.037 0.082 0.000 0.627 696 A CB -0.606 18.505 19.000 0.185 0.000 0.815 696 A HN 0.140 nan 8.150 nan 0.000 0.443 697 L N -0.863 120.323 121.223 -0.061 0.000 2.056 697 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 697 L C 2.811 179.638 176.870 -0.071 0.000 1.078 697 L CA 1.759 56.564 54.840 -0.058 0.000 0.749 697 L CB -0.827 41.197 42.059 -0.058 0.000 0.901 697 L HN 0.329 nan 8.230 nan 0.000 0.433 698 T N -1.124 113.374 114.554 -0.093 0.000 2.746 698 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 698 T C 2.146 176.818 174.700 -0.047 0.000 1.039 698 T CA 1.708 63.763 62.100 -0.074 0.000 1.142 698 T CB -0.128 68.681 68.868 -0.099 0.000 0.866 698 T HN 0.245 nan 8.240 nan 0.000 0.444 699 S N 1.146 116.818 115.700 -0.048 0.000 2.382 699 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 699 S C 2.555 177.075 174.600 -0.134 0.000 1.027 699 S CA 0.903 59.086 58.200 -0.028 0.000 0.991 699 S CB -0.490 62.722 63.200 0.019 0.000 0.823 699 S HN 0.586 nan 8.310 nan 0.000 0.469 700 A N 1.745 124.460 122.820 -0.176 0.000 1.877 700 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 700 A C 2.025 179.570 177.584 -0.065 0.000 1.186 700 A CA 1.708 53.627 52.037 -0.198 0.000 0.620 700 A CB -0.526 18.396 19.000 -0.130 0.000 0.822 700 A HN 0.450 nan 8.150 nan 0.000 0.443 701 K N -0.413 119.960 120.400 -0.044 0.000 2.063 701 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 701 K C 2.333 178.940 176.600 0.011 0.000 1.048 701 K CA 1.728 58.000 56.287 -0.024 0.000 0.928 701 K CB -0.186 32.296 32.500 -0.031 0.000 0.713 701 K HN 0.445 nan 8.250 nan 0.000 0.442 702 R N -0.697 119.828 120.500 0.041 0.000 2.075 702 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 702 R C 2.102 178.487 176.300 0.141 0.000 1.126 702 R CA 1.451 57.598 56.100 0.078 0.000 0.963 702 R CB -0.416 29.938 30.300 0.089 0.000 0.858 702 R HN 0.180 nan 8.270 nan 0.000 0.435 703 Y N 0.975 121.249 120.300 -0.044 0.000 2.081 703 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 703 Y C 2.144 178.011 175.900 -0.056 0.000 1.163 703 Y CA 1.730 59.801 58.100 -0.049 0.000 1.135 703 Y CB -0.466 37.947 38.460 -0.077 0.000 0.970 703 Y HN 0.069 nan 8.280 nan 0.000 0.498 704 I N -0.357 120.274 120.570 0.102 0.000 2.226 704 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 704 I C 2.114 178.204 176.117 -0.046 0.000 1.100 704 I CA 1.615 62.894 61.300 -0.035 0.000 1.374 704 I CB -0.370 37.583 38.000 -0.078 0.000 1.057 704 I HN 0.235 nan 8.210 nan 0.000 0.413 705 E N -0.037 120.155 120.200 -0.014 0.000 2.347 705 E HA -0.160 4.189 4.350 -0.000 0.000 0.196 705 E C 2.034 178.627 176.600 -0.011 0.000 1.008 705 E CA 1.481 57.870 56.400 -0.019 0.000 0.852 705 E CB -0.021 29.673 29.700 -0.010 0.000 0.783 705 E HN 0.602 nan 8.360 nan 0.000 0.505 706 T N -1.477 113.076 114.554 -0.002 0.000 3.035 706 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 706 T C 0.612 175.314 174.700 0.003 0.000 1.109 706 T CA 0.798 62.896 62.100 -0.003 0.000 1.119 706 T CB 0.199 69.058 68.868 -0.014 0.000 0.900 706 T HN -0.076 nan 8.240 nan 0.000 0.503 716 P HA 0.426 nan 4.420 nan 0.000 0.268 716 P C -0.687 176.522 177.300 -0.151 0.000 1.205 716 P CA -0.378 62.647 63.100 -0.125 0.000 0.771 716 P CB 0.465 32.088 31.700 -0.129 0.000 0.858 717 I N 2.102 122.603 120.570 -0.116 0.000 2.354 717 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 717 I C -0.092 175.976 176.117 -0.082 0.000 1.007 717 I CA -0.218 61.021 61.300 -0.101 0.000 1.167 717 I CB 1.274 39.234 38.000 -0.067 0.000 1.320 717 I HN 0.184 nan 8.210 nan 0.000 0.458 718 T N 5.725 120.218 114.554 -0.101 0.000 2.788 718 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 718 T C 0.034 174.793 174.700 0.098 0.000 1.009 718 T CA -0.447 61.637 62.100 -0.027 0.000 0.949 718 T CB 1.438 70.240 68.868 -0.110 0.000 0.946 718 T HN 0.126 nan 8.240 nan 0.000 0.453 719 V N 4.948 124.900 119.914 0.063 0.000 2.498 719 V HA 0.513 4.633 4.120 -0.000 0.000 0.279 719 V C 0.360 176.481 176.094 0.045 0.000 1.048 719 V CA -0.510 61.821 62.300 0.052 0.000 0.967 719 V CB 0.974 32.796 31.823 -0.003 0.000 0.988 719 V HN 0.771 nan 8.190 nan 0.000 0.473 720 V N 2.721 122.638 119.914 0.006 0.000 2.789 720 V HA 0.754 4.873 4.120 -0.000 0.000 0.311 720 V C -0.713 175.234 176.094 -0.244 0.000 1.073 720 V CA -1.062 61.191 62.300 -0.078 0.000 0.921 720 V CB 2.228 33.973 31.823 -0.130 0.000 1.009 720 V HN 0.660 nan 8.190 nan 0.000 0.426 721 K N 2.592 122.866 120.400 -0.210 0.000 2.164 721 K HA 0.412 4.732 4.320 -0.000 0.000 0.258 721 K C -0.232 176.158 176.600 -0.349 0.000 0.951 721 K CA -0.540 55.555 56.287 -0.320 0.000 0.844 721 K CB 1.893 34.320 32.500 -0.122 0.000 1.099 721 K HN 1.023 nan 8.250 nan 0.000 0.435 722 Q N 0.325 119.677 119.800 -0.747 0.000 2.308 722 Q HA -0.008 4.332 4.340 -0.000 0.000 0.313 722 Q C 0.616 176.508 176.000 -0.181 0.000 1.075 722 Q CA 1.728 57.179 55.803 -0.588 0.000 0.995 722 Q CB -0.057 28.151 28.738 -0.883 0.000 1.107 722 Q HN 0.864 nan 8.270 nan 0.000 0.380 723 G N 3.562 112.380 108.800 0.031 0.000 2.205 723 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 723 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 723 G C 0.054 174.653 174.900 -0.501 0.000 0.980 723 G CA 0.269 45.304 45.100 -0.109 0.000 0.632 723 G HN 0.652 nan 8.290 nan 0.000 0.533 724 F N 1.377 121.403 119.950 0.126 0.000 2.810 724 F HA 0.451 4.977 4.527 -0.000 0.000 0.353 724 F C 0.420 176.251 175.800 0.051 0.000 1.227 724 F CA -0.753 57.289 58.000 0.070 0.000 1.210 724 F CB 0.731 39.731 39.000 -0.000 0.000 1.039 724 F HN -0.008 nan 8.300 nan 0.000 0.509 725 E N 2.988 123.303 120.200 0.192 0.000 2.360 725 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 725 E C -2.140 174.500 176.600 0.067 0.000 1.022 725 E CA -1.630 54.825 56.400 0.092 0.000 0.887 725 E CB 0.112 29.875 29.700 0.105 0.000 0.990 725 E HN 0.013 nan 8.360 nan 0.000 0.426 726 P HA 0.127 nan 4.420 nan 0.000 0.277 726 P C -2.252 175.079 177.300 0.052 0.000 1.240 726 P CA -1.660 61.493 63.100 0.089 0.000 0.798 726 P CB 0.803 32.598 31.700 0.159 0.000 0.979 727 P HA -0.201 nan 4.420 nan 0.000 0.216 727 P C 1.719 179.024 177.300 0.009 0.000 1.150 727 P CA 1.942 65.032 63.100 -0.017 0.000 0.843 727 P CB -0.316 31.374 31.700 -0.016 0.000 0.787 728 S N -2.081 113.679 115.700 0.100 0.000 2.442 728 S HA -0.178 4.292 4.470 -0.000 0.000 0.236 728 S C 1.801 176.493 174.600 0.154 0.000 1.007 728 S CA 0.764 59.081 58.200 0.195 0.000 0.965 728 S CB -1.498 61.932 63.200 0.383 0.000 0.773 728 S HN 0.122 nan 8.310 nan 0.000 0.504 729 F N 2.155 121.956 119.950 -0.248 0.000 2.188 729 F HA 0.207 4.733 4.527 -0.000 0.000 0.289 729 F C 2.136 177.891 175.800 -0.076 0.000 1.082 729 F CA 0.689 58.393 58.000 -0.493 0.000 1.282 729 F CB -0.281 38.340 39.000 -0.632 0.000 1.060 729 F HN 0.036 nan 8.300 nan 0.000 0.493 730 V N 0.808 120.656 119.914 -0.110 0.000 2.594 730 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 730 V C 2.724 178.741 176.094 -0.128 0.000 1.069 730 V CA 1.759 63.839 62.300 -0.368 0.000 1.082 730 V CB -1.745 29.642 31.823 -0.727 0.000 0.680 730 V HN 0.578 nan 8.190 nan 0.000 0.469 731 G N -1.148 107.550 108.800 -0.169 0.000 2.479 731 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 731 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 731 G C 1.164 175.846 174.900 -0.363 0.000 1.115 731 G CA 0.341 45.294 45.100 -0.246 0.000 0.757 731 G HN 0.676 nan 8.290 nan 0.000 0.560 732 W N -0.615 120.610 121.300 -0.125 0.000 3.180 732 W HA 0.431 5.090 4.660 -0.000 0.000 0.254 732 W C 0.016 176.235 176.519 -0.500 0.000 1.318 732 W CA -1.059 56.098 57.345 -0.313 0.000 1.608 732 W CB 0.043 29.215 29.460 -0.480 0.000 1.124 732 W HN -0.103 nan 8.180 nan 0.000 0.694 733 F N 0.482 120.445 119.950 0.021 0.000 2.425 733 F HA 0.333 4.860 4.527 -0.000 0.000 0.331 733 F C 0.143 175.986 175.800 0.071 0.000 1.085 733 F CA -1.393 56.647 58.000 0.066 0.000 1.028 733 F CB 0.780 39.887 39.000 0.180 0.000 1.177 733 F HN -0.465 nan 8.300 nan 0.000 0.487 734 L N 3.185 124.522 121.223 0.190 0.000 2.358 734 L HA 0.650 4.990 4.340 -0.000 0.000 0.274 734 L C 0.054 176.989 176.870 0.110 0.000 1.136 734 L CA 0.001 54.903 54.840 0.103 0.000 0.970 734 L CB -0.592 41.492 42.059 0.042 0.000 1.314 734 L HN 0.719 nan 8.230 nan 0.000 0.427 735 G N 2.974 111.860 108.800 0.142 0.000 2.777 735 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.686 735 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.686 735 G C -1.478 173.545 174.900 0.205 0.000 1.177 735 G CA -0.264 44.911 45.100 0.125 0.000 0.775 735 G HN 0.767 nan 8.290 nan 0.000 0.613 736 W N 3.312 124.576 121.300 -0.061 0.000 3.211 736 W HA 0.507 5.167 4.660 -0.000 0.000 0.335 736 W C -1.627 174.813 176.519 -0.131 0.000 1.113 736 W CA -0.718 56.547 57.345 -0.133 0.000 1.235 736 W CB 2.240 31.657 29.460 -0.073 0.000 1.365 736 W HN 0.685 nan 8.180 nan 0.000 0.476 737 D N 3.337 123.427 120.400 -0.516 0.000 2.329 737 D HA 0.151 4.790 4.640 -0.000 0.000 0.232 737 D C 0.837 176.918 176.300 -0.366 0.000 1.088 737 D CA 0.055 53.867 54.000 -0.313 0.000 0.835 737 D CB 1.294 41.940 40.800 -0.258 0.000 1.078 737 D HN 0.245 nan 8.370 nan 0.000 0.495 738 D N 2.057 122.435 120.400 -0.038 0.000 2.264 738 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 738 D C 0.033 176.330 176.300 -0.004 0.000 0.966 738 D CA 0.961 55.005 54.000 0.073 0.000 0.864 738 D CB 0.311 41.184 40.800 0.122 0.000 0.933 738 D HN 0.548 nan 8.370 nan 0.000 0.499 739 D N -0.591 119.774 120.400 -0.059 0.000 2.643 739 D HA -0.007 4.633 4.640 -0.000 0.000 0.244 739 D C 1.041 177.271 176.300 -0.118 0.000 1.257 739 D CA -0.330 53.642 54.000 -0.048 0.000 0.831 739 D CB 0.071 40.855 40.800 -0.027 0.000 1.043 739 D HN 0.253 nan 8.370 nan 0.000 0.488 740 Y N 0.483 120.515 120.300 -0.447 0.000 2.145 740 Y HA -0.164 4.385 4.550 -0.000 0.000 0.286 740 Y C 0.919 176.545 175.900 -0.457 0.000 1.145 740 Y CA 1.185 58.901 58.100 -0.640 0.000 1.148 740 Y CB 0.357 38.064 38.460 -1.254 0.000 0.981 740 Y HN -0.022 nan 8.280 nan 0.000 0.507 741 W N 0.000 121.266 121.300 -0.056 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.291 57.345 -0.090 0.000 1.226 741 W CB 0.000 29.475 29.460 0.025 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535