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 1p8x_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 LFACXXXXXX XXXXEVPGEL DATA SEQUENCE MQEDLATDDV MLLDTWDQVF VWVGKDSQEE EKTEALTSAK RYIETDXXNR DATA SEQUENCE DRRTPITVVK 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 0.000 176.162 176.300 -0.230 0.000 1.140 412 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 412 M CB 0.000 32.320 32.600 -0.467 0.000 1.302 413 D N 0.558 120.796 120.400 -0.269 0.000 2.363 413 D HA -0.032 4.608 4.640 -0.000 0.000 0.226 413 D C 0.357 176.474 176.300 -0.305 0.000 1.020 413 D CA 0.510 54.396 54.000 -0.190 0.000 0.892 413 D CB 0.165 40.962 40.800 -0.004 0.000 0.900 413 D HN 0.560 nan 8.370 nan 0.000 0.531 414 D N 0.633 120.698 120.400 -0.559 0.000 2.478 414 D HA -0.083 4.557 4.640 -0.000 0.000 0.234 414 D C 0.858 177.189 176.300 0.052 0.000 1.154 414 D CA 0.015 53.853 54.000 -0.270 0.000 0.874 414 D CB 0.777 41.446 40.800 -0.218 0.000 1.198 414 D HN 0.004 nan 8.370 nan 0.000 0.455 415 D N 2.019 122.496 120.400 0.128 0.000 2.340 415 D HA 0.118 4.757 4.640 -0.000 0.000 0.220 415 D C 1.512 177.812 176.300 -0.000 0.000 1.039 415 D CA 0.453 54.495 54.000 0.071 0.000 0.866 415 D CB -0.189 40.659 40.800 0.081 0.000 0.913 415 D HN 0.655 nan 8.370 nan 0.000 0.523 416 G N 0.143 108.951 108.800 0.014 0.000 2.179 416 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 416 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 416 G C 1.047 175.945 174.900 -0.004 0.000 0.977 416 G CA 0.874 45.833 45.100 -0.236 0.000 0.641 416 G HN 0.659 nan 8.290 nan 0.000 0.533 417 T N -1.052 113.594 114.554 0.152 0.000 3.144 417 T HA 0.528 4.878 4.350 -0.000 0.000 0.249 417 T C 1.539 176.363 174.700 0.206 0.000 1.089 417 T CA 1.015 63.200 62.100 0.141 0.000 0.989 417 T CB 0.627 69.547 68.868 0.087 0.000 0.992 417 T HN 1.321 nan 8.240 nan 0.000 0.540 418 G N 0.976 109.980 108.800 0.340 0.000 2.712 418 G HA2 0.322 4.282 3.960 -0.000 0.000 0.258 418 G HA3 0.322 4.282 3.960 -0.000 0.000 0.258 418 G C -0.274 174.694 174.900 0.113 0.000 1.241 418 G CA -0.604 44.552 45.100 0.094 0.000 0.923 418 G HN 0.440 nan 8.290 nan 0.000 0.548 419 Q N -0.107 119.686 119.800 -0.012 0.000 2.293 419 Q HA 0.307 4.646 4.340 -0.000 0.000 0.251 419 Q C -0.170 175.877 176.000 0.079 0.000 0.930 419 Q CA 0.006 55.837 55.803 0.048 0.000 0.893 419 Q CB 0.969 29.715 28.738 0.014 0.000 1.215 419 Q HN 0.669 nan 8.270 nan 0.000 0.425 420 K N 2.158 122.654 120.400 0.159 0.000 2.512 420 K HA 0.533 4.852 4.320 -0.000 0.000 0.263 420 K C -1.094 175.547 176.600 0.069 0.000 0.966 420 K CA -0.901 55.484 56.287 0.163 0.000 0.851 420 K CB 1.688 34.330 32.500 0.236 0.000 1.395 420 K HN 0.521 nan 8.250 nan 0.000 0.440 421 Q N 1.389 121.138 119.800 -0.086 0.000 2.356 421 Q HA 0.532 4.872 4.340 -0.000 0.000 0.270 421 Q C -1.136 174.503 176.000 -0.603 0.000 1.058 421 Q CA -0.763 54.813 55.803 -0.378 0.000 0.802 421 Q CB 2.563 30.942 28.738 -0.598 0.000 1.303 421 Q HN 0.515 nan 8.270 nan 0.000 0.444 422 I N 1.529 121.663 120.570 -0.728 0.000 2.498 422 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 422 I C -0.864 175.109 176.117 -0.240 0.000 1.032 422 I CA -0.718 60.328 61.300 -0.423 0.000 1.073 422 I CB 1.465 39.105 38.000 -0.600 0.000 1.251 422 I HN 0.401 nan 8.210 nan 0.000 0.426 423 W N 4.575 125.999 121.300 0.207 0.000 2.781 423 W HA 0.559 5.219 4.660 -0.000 0.000 0.345 423 W C -0.242 176.397 176.519 0.201 0.000 1.085 423 W CA -0.797 56.662 57.345 0.190 0.000 1.198 423 W CB 2.288 31.829 29.460 0.135 0.000 1.423 423 W HN 0.334 nan 8.180 nan 0.000 0.532 424 R N 1.670 122.346 120.500 0.293 0.000 2.514 424 R HA 0.459 4.799 4.340 -0.000 0.000 0.301 424 R C -0.712 175.572 176.300 -0.026 0.000 0.962 424 R CA -0.836 55.194 56.100 -0.117 0.000 0.882 424 R CB 1.195 31.353 30.300 -0.236 0.000 1.143 424 R HN 0.356 nan 8.270 nan 0.000 0.452 425 I N 3.590 124.111 120.570 -0.082 0.000 2.517 425 I HA 0.010 4.179 4.170 -0.000 0.000 0.285 425 I C -0.118 175.977 176.117 -0.037 0.000 1.106 425 I CA 0.965 62.252 61.300 -0.022 0.000 1.402 425 I CB 0.851 38.847 38.000 -0.007 0.000 1.399 425 I HN 0.528 nan 8.210 nan 0.000 0.535 426 E N 5.288 125.481 120.200 -0.011 0.000 2.279 426 E HA 0.519 4.869 4.350 -0.000 0.000 0.252 426 E C 0.525 177.120 176.600 -0.007 0.000 0.894 426 E CA -0.227 56.165 56.400 -0.012 0.000 0.785 426 E CB 1.245 30.945 29.700 -0.001 0.000 1.237 426 E HN 0.834 nan 8.360 nan 0.000 0.418 427 G N 2.707 111.500 108.800 -0.011 0.000 2.556 427 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.283 427 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.283 427 G C 0.874 175.769 174.900 -0.008 0.000 1.177 427 G CA 0.366 45.461 45.100 -0.009 0.000 0.978 427 G HN 0.712 nan 8.290 nan 0.000 0.554 428 S N 0.691 116.386 115.700 -0.008 0.000 2.575 428 S HA 0.274 4.744 4.470 -0.000 0.000 0.215 428 S C 0.696 175.286 174.600 -0.017 0.000 0.966 428 S CA 0.755 58.948 58.200 -0.011 0.000 0.911 428 S CB -0.030 63.163 63.200 -0.011 0.000 0.780 428 S HN 0.660 nan 8.310 nan 0.000 0.514 429 N N 2.259 120.952 118.700 -0.012 0.000 2.459 429 N HA 0.338 5.077 4.740 -0.000 0.000 0.288 429 N C -1.009 174.494 175.510 -0.012 0.000 1.186 429 N CA -0.565 52.475 53.050 -0.017 0.000 0.917 429 N CB 1.595 40.081 38.487 -0.001 0.000 1.219 429 N HN 0.496 nan 8.380 nan 0.000 0.525 430 K N -0.634 119.743 120.400 -0.039 0.000 2.185 430 K HA 0.534 4.854 4.320 -0.000 0.000 0.269 430 K C -1.068 175.606 176.600 0.123 0.000 0.987 430 K CA -0.644 55.642 56.287 -0.002 0.000 0.865 430 K CB 1.189 33.576 32.500 -0.189 0.000 1.090 430 K HN 0.071 nan 8.250 nan 0.000 0.450 431 V N 4.107 124.169 119.914 0.247 0.000 2.448 431 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 431 V C -2.303 174.032 176.094 0.401 0.000 1.025 431 V CA -2.525 59.946 62.300 0.285 0.000 0.859 431 V CB 1.433 33.346 31.823 0.149 0.000 0.988 431 V HN 0.793 nan 8.190 nan 0.000 0.431 432 P HA 0.027 nan 4.420 nan 0.000 0.262 432 P C -0.352 177.031 177.300 0.139 0.000 1.182 432 P CA 0.307 63.498 63.100 0.153 0.000 0.761 432 P CB 0.406 32.169 31.700 0.104 0.000 0.795 433 V N 3.444 123.444 119.914 0.144 0.000 2.686 433 V HA 0.074 4.194 4.120 -0.000 0.000 0.295 433 V C 0.703 176.886 176.094 0.148 0.000 1.057 433 V CA -0.309 62.115 62.300 0.207 0.000 1.012 433 V CB 1.023 33.014 31.823 0.280 0.000 1.006 433 V HN 0.530 nan 8.190 nan 0.000 0.477 434 D N 5.857 126.300 120.400 0.072 0.000 2.451 434 D HA 0.043 4.683 4.640 -0.000 0.000 0.254 434 D C -1.569 174.602 176.300 -0.215 0.000 1.204 434 D CA -1.421 52.553 54.000 -0.044 0.000 0.896 434 D CB 1.519 42.307 40.800 -0.021 0.000 1.136 434 D HN 0.218 nan 8.370 nan 0.000 0.499 435 P HA -0.129 nan 4.420 nan 0.000 0.218 435 P C 0.824 177.737 177.300 -0.645 0.000 1.146 435 P CA 1.448 63.928 63.100 -1.033 0.000 0.813 435 P CB 0.138 31.437 31.700 -0.669 0.000 0.778 436 A N -0.783 121.844 122.820 -0.322 0.000 2.172 436 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 436 A C 1.845 179.336 177.584 -0.155 0.000 1.154 436 A CA 1.864 53.782 52.037 -0.199 0.000 0.701 436 A CB -1.371 17.554 19.000 -0.126 0.000 0.789 436 A HN 0.342 nan 8.150 nan 0.000 0.465 437 T N -4.584 109.878 114.554 -0.152 0.000 3.129 437 T HA 0.266 4.616 4.350 -0.000 0.000 0.267 437 T C 0.223 174.845 174.700 -0.130 0.000 1.018 437 T CA -0.474 61.559 62.100 -0.112 0.000 0.903 437 T CB -0.670 68.162 68.868 -0.059 0.000 1.067 437 T HN 0.376 nan 8.240 nan 0.000 0.549 438 Y N 1.550 121.702 120.300 -0.246 0.000 2.805 438 Y HA 0.258 4.808 4.550 -0.000 0.000 0.331 438 Y C 1.869 177.492 175.900 -0.462 0.000 1.241 438 Y CA 0.523 58.441 58.100 -0.304 0.000 1.546 438 Y CB 0.231 38.655 38.460 -0.060 0.000 1.248 438 Y HN 0.521 nan 8.280 nan 0.000 0.559 439 G N 2.798 111.061 108.800 -0.896 0.000 2.278 439 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.210 439 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.210 439 G C -0.357 173.951 174.900 -0.986 0.000 1.000 439 G CA -0.554 43.740 45.100 -1.343 0.000 0.635 439 G HN 0.544 nan 8.290 nan 0.000 0.495 440 Q N -0.074 119.156 119.800 -0.949 0.000 2.307 440 Q HA 0.772 5.112 4.340 -0.000 0.000 0.262 440 Q C -0.887 174.468 176.000 -1.076 0.000 0.961 440 Q CA -0.326 54.981 55.803 -0.826 0.000 0.882 440 Q CB 1.408 29.824 28.738 -0.538 0.000 1.264 440 Q HN 0.285 nan 8.270 nan 0.000 0.446 441 F N 0.477 119.973 119.950 -0.757 0.000 2.599 441 F HA 0.440 4.966 4.527 -0.000 0.000 0.311 441 F C -0.903 174.715 175.800 -0.303 0.000 1.076 441 F CA -0.997 56.627 58.000 -0.625 0.000 0.937 441 F CB 1.212 39.566 39.000 -1.076 0.000 1.282 441 F HN 0.386 nan 8.300 nan 0.000 0.460 442 Y N 0.473 121.062 120.300 0.482 0.000 2.327 442 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 442 Y C 1.287 177.500 175.900 0.522 0.000 1.035 442 Y CA -0.189 58.199 58.100 0.481 0.000 1.165 442 Y CB 1.464 40.185 38.460 0.434 0.000 1.181 442 Y HN 0.811 nan 8.280 nan 0.000 0.494 443 G N 1.914 111.005 108.800 0.486 0.000 2.498 443 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 443 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 443 G C 1.603 176.689 174.900 0.309 0.000 1.119 443 G CA 0.757 46.096 45.100 0.400 0.000 0.766 443 G HN 0.901 nan 8.290 nan 0.000 0.552 444 G N -0.673 108.330 108.800 0.338 0.000 2.920 444 G HA2 0.216 4.176 3.960 -0.000 0.000 0.208 444 G HA3 0.216 4.176 3.960 -0.000 0.000 0.208 444 G C 0.034 175.059 174.900 0.209 0.000 1.159 444 G CA 0.011 45.242 45.100 0.218 0.000 0.784 444 G HN 0.294 nan 8.290 nan 0.000 0.535 445 D N -0.746 119.860 120.400 0.344 0.000 2.497 445 D HA 0.575 5.215 4.640 -0.000 0.000 0.243 445 D C -0.668 175.834 176.300 0.336 0.000 1.039 445 D CA -0.279 53.877 54.000 0.259 0.000 1.052 445 D CB 1.781 42.695 40.800 0.190 0.000 1.344 445 D HN -0.128 nan 8.370 nan 0.000 0.553 446 S N -0.366 115.426 115.700 0.153 0.000 2.537 446 S HA 0.659 5.128 4.470 -0.000 0.000 0.301 446 S C -1.172 173.552 174.600 0.207 0.000 1.092 446 S CA -0.519 57.834 58.200 0.254 0.000 1.048 446 S CB 0.797 64.071 63.200 0.124 0.000 1.053 446 S HN 0.261 nan 8.310 nan 0.000 0.501 447 Y N 0.468 121.021 120.300 0.422 0.000 2.581 447 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 447 Y C -0.339 175.792 175.900 0.386 0.000 1.036 447 Y CA -0.929 57.431 58.100 0.432 0.000 1.042 447 Y CB 1.195 39.980 38.460 0.542 0.000 1.289 447 Y HN 0.436 nan 8.280 nan 0.000 0.471 448 I N 3.353 124.264 120.570 0.569 0.000 2.466 448 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 448 I C -1.113 175.351 176.117 0.578 0.000 1.026 448 I CA -0.542 61.057 61.300 0.498 0.000 1.078 448 I CB 1.690 39.916 38.000 0.376 0.000 1.249 448 I HN 0.381 nan 8.210 nan 0.000 0.429 449 I N 6.750 127.611 120.570 0.484 0.000 2.418 449 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 449 I C -0.958 175.408 176.117 0.415 0.000 1.008 449 I CA -0.770 60.771 61.300 0.402 0.000 1.104 449 I CB 2.079 40.294 38.000 0.358 0.000 1.264 449 I HN 0.306 nan 8.210 nan 0.000 0.438 450 L N 8.431 129.901 121.223 0.412 0.000 2.265 450 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 450 L C -1.398 175.654 176.870 0.304 0.000 1.033 450 L CA -0.267 54.796 54.840 0.372 0.000 0.814 450 L CB 0.697 43.042 42.059 0.477 0.000 1.203 450 L HN 0.441 nan 8.230 nan 0.000 0.423 451 Y N 4.726 125.127 120.300 0.168 0.000 2.328 451 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 451 Y C -0.749 175.271 175.900 0.200 0.000 0.960 451 Y CA -0.767 57.438 58.100 0.174 0.000 1.134 451 Y CB 1.133 39.727 38.460 0.222 0.000 1.166 451 Y HN 0.730 nan 8.280 nan 0.000 0.464 452 N N 5.512 123.973 118.700 -0.397 0.000 2.421 452 N HA 0.404 5.144 4.740 -0.000 0.000 0.285 452 N C -1.620 173.544 175.510 -0.578 0.000 1.027 452 N CA -0.351 52.480 53.050 -0.365 0.000 0.918 452 N CB 1.055 39.424 38.487 -0.197 0.000 1.152 452 N HN 0.599 nan 8.380 nan 0.000 0.485 453 Y N -0.928 119.118 120.300 -0.423 0.000 2.644 453 Y HA 0.680 5.230 4.550 -0.000 0.000 0.338 453 Y C -0.974 174.880 175.900 -0.077 0.000 1.119 453 Y CA -1.424 56.503 58.100 -0.288 0.000 1.060 453 Y CB 1.449 39.814 38.460 -0.159 0.000 1.294 453 Y HN 0.312 nan 8.280 nan 0.000 0.472 454 R N 2.220 122.783 120.500 0.106 0.000 2.514 454 R HA 0.401 4.740 4.340 -0.000 0.000 0.296 454 R C -2.177 174.297 176.300 0.291 0.000 1.012 454 R CA -0.496 55.646 56.100 0.069 0.000 0.897 454 R CB 1.181 31.486 30.300 0.009 0.000 1.184 454 R HN 1.037 nan 8.270 nan 0.000 0.440 455 H N 2.304 121.484 119.070 0.183 0.000 2.996 455 H HA 0.256 4.812 4.556 -0.000 0.000 0.368 455 H C 0.127 175.519 175.328 0.106 0.000 1.185 455 H CA 0.512 56.665 56.048 0.174 0.000 1.160 455 H CB 2.219 32.130 29.762 0.248 0.000 1.820 455 H HN 0.884 nan 8.280 nan 0.000 0.547 456 G N 1.897 110.390 108.800 -0.513 0.000 2.321 456 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 456 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 456 G C 1.152 175.995 174.900 -0.095 0.000 1.018 456 G CA 1.323 46.249 45.100 -0.289 0.000 0.855 456 G HN 1.700 nan 8.290 nan 0.000 0.507 457 G N -1.909 106.851 108.800 -0.067 0.000 2.155 457 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 457 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 457 G C 0.282 175.172 174.900 -0.016 0.000 0.983 457 G CA 1.048 46.129 45.100 -0.032 0.000 0.676 457 G HN 1.173 nan 8.290 nan 0.000 0.528 458 R N -0.232 120.270 120.500 0.004 0.000 2.621 458 R HA 0.529 4.869 4.340 -0.000 0.000 0.292 458 R C -0.076 176.191 176.300 -0.056 0.000 0.969 458 R CA -0.765 55.328 56.100 -0.011 0.000 0.887 458 R CB 1.431 31.741 30.300 0.016 0.000 1.180 458 R HN 0.331 nan 8.270 nan 0.000 0.450 459 Q N 0.491 120.219 119.800 -0.120 0.000 2.299 459 Q HA 0.552 4.891 4.340 -0.000 0.000 0.246 459 Q C 0.017 175.789 176.000 -0.379 0.000 0.935 459 Q CA -0.336 55.317 55.803 -0.250 0.000 0.887 459 Q CB 1.868 30.496 28.738 -0.184 0.000 1.223 459 Q HN 0.816 nan 8.270 nan 0.000 0.439 460 G N 0.807 109.148 108.800 -0.765 0.000 2.649 460 G HA2 0.481 4.441 3.960 -0.000 0.000 0.290 460 G HA3 0.481 4.441 3.960 -0.000 0.000 0.290 460 G C -1.722 172.773 174.900 -0.676 0.000 1.426 460 G CA -0.517 44.151 45.100 -0.721 0.000 0.794 460 G HN 0.478 nan 8.290 nan 0.000 0.483 461 Q N -0.909 118.786 119.800 -0.176 0.000 2.421 461 Q HA 0.651 4.991 4.340 -0.000 0.000 0.280 461 Q C -1.239 174.864 176.000 0.171 0.000 1.085 461 Q CA -0.696 55.121 55.803 0.023 0.000 0.807 461 Q CB 3.259 31.994 28.738 -0.006 0.000 1.405 461 Q HN 0.490 nan 8.270 nan 0.000 0.419 462 I N 1.957 122.642 120.570 0.191 0.000 2.582 462 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 462 I C -0.908 175.207 176.117 -0.003 0.000 1.066 462 I CA -0.765 60.547 61.300 0.021 0.000 1.053 462 I CB 2.063 39.962 38.000 -0.168 0.000 1.241 462 I HN 0.442 nan 8.210 nan 0.000 0.421 463 I N 5.645 126.183 120.570 -0.054 0.000 2.355 463 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 463 I C -1.129 174.989 176.117 0.002 0.000 0.999 463 I CA -0.554 60.777 61.300 0.050 0.000 1.163 463 I CB 0.892 38.942 38.000 0.084 0.000 1.316 463 I HN 0.368 nan 8.210 nan 0.000 0.454 464 Y N 4.657 125.073 120.300 0.194 0.000 2.326 464 Y HA 0.291 4.840 4.550 -0.000 0.000 0.337 464 Y C 0.134 176.163 175.900 0.215 0.000 1.023 464 Y CA -0.675 57.532 58.100 0.178 0.000 1.143 464 Y CB 0.959 39.516 38.460 0.162 0.000 1.183 464 Y HN 0.461 nan 8.280 nan 0.000 0.485 465 N N 3.360 122.275 118.700 0.359 0.000 2.437 465 N HA 0.195 4.935 4.740 -0.000 0.000 0.259 465 N C -1.641 174.064 175.510 0.326 0.000 0.983 465 N CA -0.501 52.731 53.050 0.303 0.000 0.937 465 N CB 0.627 39.228 38.487 0.190 0.000 1.122 465 N HN 0.616 nan 8.380 nan 0.000 0.499 466 W N 3.174 124.567 121.300 0.155 0.000 2.429 466 W HA 0.330 4.990 4.660 -0.000 0.000 0.314 466 W C -0.673 175.909 176.519 0.106 0.000 1.062 466 W CA -0.688 56.689 57.345 0.055 0.000 1.211 466 W CB 0.920 30.318 29.460 -0.103 0.000 1.305 466 W HN 0.325 nan 8.180 nan 0.000 0.476 467 Q N 5.318 124.839 119.800 -0.465 0.000 2.348 467 Q HA 0.464 4.804 4.340 -0.000 0.000 0.265 467 Q C 0.394 175.880 176.000 -0.856 0.000 0.998 467 Q CA -0.554 55.014 55.803 -0.392 0.000 0.831 467 Q CB 1.119 29.717 28.738 -0.233 0.000 1.251 467 Q HN 0.722 nan 8.270 nan 0.000 0.456 468 G N 1.814 110.264 108.800 -0.583 0.000 2.614 468 G HA2 0.245 4.204 3.960 -0.000 0.000 0.239 468 G HA3 0.245 4.204 3.960 -0.000 0.000 0.239 468 G C 0.776 175.511 174.900 -0.276 0.000 1.240 468 G CA 0.187 44.975 45.100 -0.520 0.000 0.842 468 G HN 0.856 nan 8.290 nan 0.000 0.584 469 A N 0.419 123.133 122.820 -0.178 0.000 2.070 469 A HA -0.025 4.294 4.320 -0.000 0.000 0.220 469 A C 1.960 179.533 177.584 -0.018 0.000 1.159 469 A CA 1.583 53.570 52.037 -0.085 0.000 0.656 469 A CB -0.065 18.915 19.000 -0.035 0.000 0.800 469 A HN 0.563 nan 8.150 nan 0.000 0.453 470 Q N -0.653 119.152 119.800 0.008 0.000 2.159 470 Q HA 0.275 4.615 4.340 -0.000 0.000 0.217 470 Q C 0.377 176.384 176.000 0.012 0.000 0.818 470 Q CA 0.028 55.836 55.803 0.009 0.000 1.008 470 Q CB 0.652 29.410 28.738 0.033 0.000 1.148 470 Q HN 0.364 nan 8.270 nan 0.000 0.491 471 S N 1.258 116.963 115.700 0.009 0.000 2.549 471 S HA 0.200 4.669 4.470 -0.000 0.000 0.283 471 S C 0.378 174.973 174.600 -0.008 0.000 1.320 471 S CA -0.340 57.871 58.200 0.019 0.000 1.058 471 S CB 0.369 63.582 63.200 0.021 0.000 0.882 471 S HN 0.445 nan 8.310 nan 0.000 0.498 472 T N 3.043 117.595 114.554 -0.003 0.000 2.849 472 T HA 0.275 4.624 4.350 -0.000 0.000 0.284 472 T C 1.101 175.794 174.700 -0.013 0.000 1.004 472 T CA -0.549 61.543 62.100 -0.014 0.000 1.021 472 T CB 0.548 69.408 68.868 -0.013 0.000 1.013 472 T HN 0.650 nan 8.240 nan 0.000 0.527 473 Q N 0.815 120.605 119.800 -0.016 0.000 2.181 473 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 473 Q C 1.812 177.807 176.000 -0.007 0.000 0.980 473 Q CA 2.021 57.817 55.803 -0.012 0.000 0.862 473 Q CB -0.705 28.026 28.738 -0.012 0.000 0.905 473 Q HN 1.005 nan 8.270 nan 0.000 0.429 474 D N 0.427 120.822 120.400 -0.008 0.000 2.178 474 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 474 D C 1.361 177.659 176.300 -0.003 0.000 0.974 474 D CA 1.047 55.044 54.000 -0.006 0.000 0.841 474 D CB -0.046 40.749 40.800 -0.007 0.000 0.953 474 D HN 0.336 nan 8.370 nan 0.000 0.478 475 E N 0.162 120.361 120.200 -0.001 0.000 2.072 475 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 475 E C 2.320 178.926 176.600 0.010 0.000 0.982 475 E CA 0.793 57.195 56.400 0.004 0.000 0.803 475 E CB 0.081 29.786 29.700 0.009 0.000 0.755 475 E HN 0.174 nan 8.360 nan 0.000 0.453 476 V N 1.483 121.401 119.914 0.007 0.000 2.332 476 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 476 V C 2.321 178.420 176.094 0.009 0.000 1.055 476 V CA 1.936 64.241 62.300 0.008 0.000 1.038 476 V CB -0.685 31.137 31.823 -0.002 0.000 0.651 476 V HN 0.328 nan 8.190 nan 0.000 0.450 477 A N -0.186 122.636 122.820 0.004 0.000 1.930 477 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 477 A C 2.409 179.994 177.584 0.002 0.000 1.175 477 A CA 1.929 53.967 52.037 0.003 0.000 0.627 477 A CB -0.687 18.312 19.000 -0.001 0.000 0.815 477 A HN 0.567 nan 8.150 nan 0.000 0.443 478 A N 0.382 123.203 122.820 0.002 0.000 1.930 478 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 478 A C 2.518 180.103 177.584 0.001 0.000 1.175 478 A CA 2.274 54.310 52.037 -0.002 0.000 0.627 478 A CB -0.949 18.049 19.000 -0.003 0.000 0.815 478 A HN 0.996 nan 8.150 nan 0.000 0.443 479 S N 0.248 115.957 115.700 0.015 0.000 2.383 479 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 479 S C 2.099 176.711 174.600 0.020 0.000 1.026 479 S CA 1.331 59.548 58.200 0.028 0.000 0.981 479 S CB -0.691 62.545 63.200 0.061 0.000 0.818 479 S HN 0.903 nan 8.310 nan 0.000 0.472 480 A N 2.184 125.014 122.820 0.016 0.000 1.883 480 A HA 0.018 4.337 4.320 -0.000 0.000 0.217 480 A C 2.249 179.834 177.584 0.001 0.000 1.186 480 A CA 1.662 53.706 52.037 0.013 0.000 0.624 480 A CB -0.923 18.082 19.000 0.010 0.000 0.822 480 A HN 0.598 nan 8.150 nan 0.000 0.444 481 I N -0.509 120.058 120.570 -0.006 0.000 2.179 481 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 481 I C 2.415 178.515 176.117 -0.028 0.000 1.088 481 I CA 1.161 62.452 61.300 -0.015 0.000 1.357 481 I CB -0.343 37.647 38.000 -0.016 0.000 1.051 481 I HN 0.294 nan 8.210 nan 0.000 0.409 482 L N -0.063 121.140 121.223 -0.035 0.000 2.046 482 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 482 L C 2.595 179.422 176.870 -0.073 0.000 1.077 482 L CA 1.601 56.401 54.840 -0.068 0.000 0.747 482 L CB -0.883 41.132 42.059 -0.075 0.000 0.896 482 L HN 0.251 nan 8.230 nan 0.000 0.432 483 T N -0.362 114.174 114.554 -0.031 0.000 2.821 483 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 483 T C 1.974 176.662 174.700 -0.020 0.000 1.046 483 T CA 1.169 63.259 62.100 -0.016 0.000 1.139 483 T CB -0.160 68.723 68.868 0.025 0.000 0.871 483 T HN 0.443 nan 8.240 nan 0.000 0.454 484 A N 1.316 124.125 122.820 -0.017 0.000 1.930 484 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 484 A C 2.278 179.846 177.584 -0.027 0.000 1.175 484 A CA 1.293 53.321 52.037 -0.015 0.000 0.627 484 A CB -0.534 18.459 19.000 -0.011 0.000 0.815 484 A HN 0.515 nan 8.150 nan 0.000 0.443 485 Q N -1.090 118.685 119.800 -0.042 0.000 2.050 485 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 485 Q C 2.104 178.067 176.000 -0.062 0.000 0.980 485 Q CA 1.450 57.222 55.803 -0.052 0.000 0.840 485 Q CB -0.348 28.349 28.738 -0.067 0.000 0.898 485 Q HN 0.567 nan 8.270 nan 0.000 0.424 486 L N 1.307 122.478 121.223 -0.087 0.000 2.012 486 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 486 L C 1.732 178.579 176.870 -0.039 0.000 1.073 486 L CA 2.255 57.039 54.840 -0.093 0.000 0.748 486 L CB -0.619 41.359 42.059 -0.136 0.000 0.891 486 L HN 0.179 nan 8.230 nan 0.000 0.431 487 D N -0.979 119.406 120.400 -0.024 0.000 2.104 487 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 487 D C 2.026 178.321 176.300 -0.008 0.000 0.994 487 D CA 1.617 55.613 54.000 -0.007 0.000 0.830 487 D CB 0.007 40.806 40.800 -0.002 0.000 0.959 487 D HN 0.529 nan 8.370 nan 0.000 0.452 488 E N -0.024 120.168 120.200 -0.014 0.000 2.077 488 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 488 E C 2.026 178.619 176.600 -0.011 0.000 0.989 488 E CA 0.946 57.339 56.400 -0.012 0.000 0.800 488 E CB -0.124 29.567 29.700 -0.014 0.000 0.746 488 E HN 0.452 nan 8.360 nan 0.000 0.452 489 E N 0.889 121.079 120.200 -0.017 0.000 2.085 489 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 489 E C 1.682 178.281 176.600 -0.002 0.000 0.994 489 E CA 0.851 57.243 56.400 -0.013 0.000 0.801 489 E CB -0.007 29.679 29.700 -0.024 0.000 0.743 489 E HN 0.232 nan 8.360 nan 0.000 0.453 490 L N -0.090 121.133 121.223 0.001 0.000 2.627 490 L HA 0.168 4.508 4.340 -0.000 0.000 0.233 490 L C 1.215 178.087 176.870 0.002 0.000 1.144 490 L CA 0.357 55.202 54.840 0.008 0.000 0.892 490 L CB 0.018 42.087 42.059 0.016 0.000 1.039 490 L HN 0.450 nan 8.230 nan 0.000 0.442 491 G N -0.070 108.730 108.800 -0.001 0.000 2.160 491 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.251 491 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.251 491 G C 0.920 175.819 174.900 -0.002 0.000 1.008 491 G CA 0.232 45.331 45.100 -0.002 0.000 0.724 491 G HN 0.652 nan 8.290 nan 0.000 0.514 492 G N -1.475 107.325 108.800 -0.001 0.000 2.203 492 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.263 492 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.263 492 G C 1.332 176.233 174.900 0.001 0.000 1.012 492 G CA 1.943 47.044 45.100 0.001 0.000 0.749 492 G HN 2.177 nan 8.290 nan 0.000 0.512 493 T N -2.424 112.130 114.554 0.000 0.000 3.044 493 T HA 0.286 4.635 4.350 -0.000 0.000 0.255 493 T C -0.476 174.225 174.700 0.002 0.000 1.073 493 T CA 0.597 62.696 62.100 -0.002 0.000 1.125 493 T CB -0.055 68.806 68.868 -0.011 0.000 0.908 493 T HN 0.487 nan 8.240 nan 0.000 0.480 494 P HA 0.410 nan 4.420 nan 0.000 0.274 494 P C -0.389 176.919 177.300 0.015 0.000 1.231 494 P CA -0.346 62.764 63.100 0.018 0.000 0.790 494 P CB 1.168 32.886 31.700 0.029 0.000 0.951 495 V N 3.058 122.982 119.914 0.017 0.000 2.583 495 V HA 0.103 4.222 4.120 -0.000 0.000 0.287 495 V C 0.739 176.812 176.094 -0.035 0.000 1.051 495 V CA -0.095 62.202 62.300 -0.005 0.000 1.010 495 V CB 0.673 32.491 31.823 -0.008 0.000 0.988 495 V HN 0.507 nan 8.190 nan 0.000 0.478 496 Q N 2.474 122.259 119.800 -0.025 0.000 2.282 496 Q HA 0.593 4.933 4.340 -0.000 0.000 0.260 496 Q C -0.588 175.405 176.000 -0.012 0.000 0.964 496 Q CA -0.230 55.563 55.803 -0.016 0.000 0.880 496 Q CB 2.147 30.892 28.738 0.012 0.000 1.286 496 Q HN 0.711 nan 8.270 nan 0.000 0.445 497 S N 2.129 117.838 115.700 0.014 0.000 2.668 497 S HA 0.400 4.870 4.470 -0.000 0.000 0.277 497 S C -1.327 173.378 174.600 0.175 0.000 1.170 497 S CA -0.725 57.530 58.200 0.091 0.000 0.994 497 S CB 1.092 64.364 63.200 0.119 0.000 1.051 497 S HN 0.628 nan 8.310 nan 0.000 0.484 498 R N 3.874 124.451 120.500 0.129 0.000 2.294 498 R HA 0.764 5.104 4.340 -0.000 0.000 0.319 498 R C -1.567 174.792 176.300 0.098 0.000 0.984 498 R CA -0.383 55.786 56.100 0.115 0.000 0.861 498 R CB 1.049 31.389 30.300 0.065 0.000 1.104 498 R HN 0.477 nan 8.270 nan 0.000 0.451 499 V N 5.898 125.863 119.914 0.086 0.000 2.638 499 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 499 V C -0.287 175.708 176.094 -0.166 0.000 1.052 499 V CA -0.833 61.478 62.300 0.018 0.000 0.885 499 V CB 1.885 33.773 31.823 0.109 0.000 0.999 499 V HN 0.677 nan 8.190 nan 0.000 0.424 500 V N 2.006 121.796 119.914 -0.207 0.000 2.713 500 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 500 V C 0.151 175.977 176.094 -0.446 0.000 1.052 500 V CA -0.775 61.306 62.300 -0.364 0.000 0.967 500 V CB 1.509 33.204 31.823 -0.213 0.000 1.019 500 V HN 0.985 nan 8.190 nan 0.000 0.459 501 Q N 1.643 121.038 119.800 -0.675 0.000 2.304 501 Q HA 0.309 4.649 4.340 -0.000 0.000 0.315 501 Q C 1.242 177.171 176.000 -0.118 0.000 1.075 501 Q CA 1.467 57.029 55.803 -0.401 0.000 0.988 501 Q CB 0.070 28.592 28.738 -0.360 0.000 1.146 501 Q HN 1.944 nan 8.270 nan 0.000 0.383 502 G N 3.654 112.461 108.800 0.012 0.000 2.225 502 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 502 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 502 G C 0.234 175.124 174.900 -0.017 0.000 0.988 502 G CA 0.323 45.422 45.100 -0.001 0.000 0.625 502 G HN 0.593 nan 8.290 nan 0.000 0.527 503 K N 0.971 121.355 120.400 -0.026 0.000 2.618 503 K HA 0.333 4.653 4.320 -0.000 0.000 0.207 503 K C 0.159 176.754 176.600 -0.009 0.000 1.058 503 K CA -0.147 56.125 56.287 -0.026 0.000 1.086 503 K CB 0.804 33.281 32.500 -0.039 0.000 0.827 503 K HN 0.496 nan 8.250 nan 0.000 0.481 504 E N 2.411 122.616 120.200 0.008 0.000 2.360 504 E HA 0.113 4.463 4.350 -0.000 0.000 0.269 504 E C -2.208 174.368 176.600 -0.040 0.000 1.022 504 E CA -1.517 54.877 56.400 -0.011 0.000 0.887 504 E CB 0.098 29.790 29.700 -0.014 0.000 0.990 504 E HN 0.033 nan 8.360 nan 0.000 0.426 505 P HA 0.053 nan 4.420 nan 0.000 0.274 505 P C 0.024 177.289 177.300 -0.059 0.000 1.237 505 P CA -0.267 62.819 63.100 -0.023 0.000 0.793 505 P CB 0.968 32.690 31.700 0.036 0.000 0.977 506 A N 0.820 123.619 122.820 -0.035 0.000 1.940 506 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 506 A C 2.223 179.753 177.584 -0.090 0.000 1.176 506 A CA 1.711 53.714 52.037 -0.057 0.000 0.631 506 A CB -1.754 17.226 19.000 -0.034 0.000 0.814 506 A HN 0.778 nan 8.150 nan 0.000 0.446 507 H N -0.662 118.327 119.070 -0.136 0.000 2.353 507 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 507 H C 2.012 177.159 175.328 -0.301 0.000 1.090 507 H CA 1.894 57.835 56.048 -0.177 0.000 1.327 507 H CB -0.111 29.590 29.762 -0.102 0.000 1.383 507 H HN 0.384 nan 8.280 nan 0.000 0.508 508 L N 0.738 121.729 121.223 -0.387 0.000 2.046 508 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 508 L C 2.265 178.814 176.870 -0.535 0.000 1.077 508 L CA 1.415 55.840 54.840 -0.692 0.000 0.747 508 L CB -0.671 40.861 42.059 -0.878 0.000 0.896 508 L HN 0.197 nan 8.230 nan 0.000 0.432 509 M N -0.474 118.939 119.600 -0.312 0.000 2.279 509 M HA -0.102 4.377 4.480 -0.000 0.000 0.264 509 M C 2.362 178.513 176.300 -0.249 0.000 1.062 509 M CA 1.583 56.783 55.300 -0.166 0.000 1.099 509 M CB -1.645 30.899 32.600 -0.094 0.000 1.394 509 M HN 0.648 nan 8.290 nan 0.000 0.426 510 S N -0.162 115.307 115.700 -0.385 0.000 2.522 510 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 510 S C 1.708 175.985 174.600 -0.539 0.000 0.986 510 S CA 0.223 58.197 58.200 -0.376 0.000 0.929 510 S CB -0.398 62.601 63.200 -0.335 0.000 0.769 510 S HN 0.274 nan 8.310 nan 0.000 0.529 511 L N 0.776 121.461 121.223 -0.897 0.000 2.353 511 L HA 0.220 4.560 4.340 -0.000 0.000 0.220 511 L C 0.812 177.137 176.870 -0.909 0.000 1.133 511 L CA 1.112 55.335 54.840 -1.029 0.000 0.798 511 L CB -1.139 40.136 42.059 -1.308 0.000 0.922 511 L HN 0.438 nan 8.230 nan 0.000 0.445 512 F N -0.799 119.064 119.950 -0.143 0.000 2.819 512 F HA 0.422 4.949 4.527 -0.000 0.000 0.294 512 F C 1.629 177.385 175.800 -0.073 0.000 1.166 512 F CA -0.094 57.852 58.000 -0.089 0.000 1.374 512 F CB -0.588 38.352 39.000 -0.101 0.000 0.956 512 F HN 0.069 nan 8.300 nan 0.000 0.509 513 G N 0.751 109.539 108.800 -0.021 0.000 2.341 513 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.292 513 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.292 513 G C 1.207 176.104 174.900 -0.006 0.000 1.021 513 G CA 0.384 45.477 45.100 -0.012 0.000 0.905 513 G HN 1.234 nan 8.290 nan 0.000 0.508 514 G N -1.780 107.011 108.800 -0.015 0.000 2.217 514 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 514 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 514 G C 0.594 175.494 174.900 -0.001 0.000 0.990 514 G CA 1.100 46.191 45.100 -0.014 0.000 0.627 514 G HN 1.018 nan 8.290 nan 0.000 0.522 515 K N 1.980 122.396 120.400 0.027 0.000 2.219 515 K HA 0.528 4.848 4.320 -0.000 0.000 0.258 515 K C -1.637 174.961 176.600 -0.003 0.000 1.008 515 K CA -1.539 54.749 56.287 0.002 0.000 0.928 515 K CB 0.604 33.102 32.500 -0.004 0.000 0.983 515 K HN 0.256 nan 8.250 nan 0.000 0.484 516 P HA 0.122 nan 4.420 nan 0.000 0.276 516 P C -0.799 176.408 177.300 -0.155 0.000 1.244 516 P CA -0.490 62.560 63.100 -0.083 0.000 0.801 516 P CB 0.771 32.410 31.700 -0.102 0.000 1.006 517 M N 2.671 122.173 119.600 -0.162 0.000 2.162 517 M HA 0.300 4.780 4.480 -0.000 0.000 0.356 517 M C -0.829 175.316 176.300 -0.258 0.000 1.303 517 M CA -0.138 54.989 55.300 -0.290 0.000 1.116 517 M CB -0.231 32.215 32.600 -0.256 0.000 1.632 517 M HN 0.208 nan 8.290 nan 0.000 0.469 518 I N 6.677 127.042 120.570 -0.341 0.000 2.354 518 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 518 I C -0.775 175.090 176.117 -0.420 0.000 0.989 518 I CA -0.508 60.574 61.300 -0.363 0.000 1.188 518 I CB 1.532 39.239 38.000 -0.488 0.000 1.342 518 I HN 0.677 nan 8.210 nan 0.000 0.457 519 I N 6.865 127.297 120.570 -0.231 0.000 2.411 519 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 519 I C -0.668 175.433 176.117 -0.027 0.000 1.012 519 I CA -0.556 60.661 61.300 -0.138 0.000 1.119 519 I CB 0.865 38.900 38.000 0.059 0.000 1.261 519 I HN 0.436 nan 8.210 nan 0.000 0.448 520 Y N 4.664 124.975 120.300 0.019 0.000 2.300 520 Y HA 0.307 4.857 4.550 -0.000 0.000 0.328 520 Y C 0.728 176.676 175.900 0.080 0.000 1.270 520 Y CA -0.748 57.352 58.100 0.001 0.000 1.352 520 Y CB 0.982 39.289 38.460 -0.255 0.000 1.286 520 Y HN 0.416 nan 8.280 nan 0.000 0.536 521 K N 0.988 121.531 120.400 0.239 0.000 2.168 521 K HA 0.452 4.771 4.320 -0.000 0.000 0.258 521 K C 0.449 177.233 176.600 0.305 0.000 1.010 521 K CA 0.398 56.797 56.287 0.187 0.000 0.929 521 K CB 0.718 33.257 32.500 0.066 0.000 0.998 521 K HN 0.926 nan 8.250 nan 0.000 0.479 522 G N -0.246 108.698 108.800 0.240 0.000 2.584 522 G HA2 0.119 4.079 3.960 -0.000 0.000 0.229 522 G HA3 0.119 4.079 3.960 -0.000 0.000 0.229 522 G C 0.156 175.216 174.900 0.267 0.000 1.320 522 G CA -0.380 44.848 45.100 0.214 0.000 0.891 522 G HN 1.115 nan 8.290 nan 0.000 0.573 523 G N -2.935 105.871 108.800 0.011 0.000 2.384 523 G HA2 0.647 4.607 3.960 -0.000 0.000 0.150 523 G HA3 0.647 4.607 3.960 -0.000 0.000 0.150 523 G C -0.148 174.606 174.900 -0.242 0.000 1.269 523 G CA 1.160 46.132 45.100 -0.213 0.000 1.094 523 G HN 2.375 nan 8.290 nan 0.000 0.467 524 T N -0.655 113.819 114.554 -0.134 0.000 2.901 524 T HA 0.838 5.188 4.350 -0.000 0.000 0.293 524 T C -0.560 174.109 174.700 -0.052 0.000 1.084 524 T CA 0.846 62.882 62.100 -0.106 0.000 1.008 524 T CB 1.447 70.250 68.868 -0.109 0.000 1.170 524 T HN 2.182 nan 8.240 nan 0.000 0.509 525 S N 1.657 117.332 115.700 -0.043 0.000 2.565 525 S HA 0.479 4.949 4.470 -0.000 0.000 0.269 525 S C 0.611 175.197 174.600 -0.024 0.000 1.153 525 S CA -0.972 57.212 58.200 -0.027 0.000 0.835 525 S CB 1.745 64.932 63.200 -0.021 0.000 1.122 525 S HN 0.789 nan 8.310 nan 0.000 0.462 526 R N 0.527 121.016 120.500 -0.018 0.000 2.097 526 R HA -0.096 4.243 4.340 -0.000 0.000 0.236 526 R C 1.614 177.905 176.300 -0.015 0.000 1.135 526 R CA 2.202 58.293 56.100 -0.015 0.000 0.934 526 R CB -0.410 29.883 30.300 -0.012 0.000 0.846 526 R HN 0.770 nan 8.270 nan 0.000 0.431 527 E N -1.558 118.633 120.200 -0.015 0.000 2.204 527 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 527 E C 1.401 177.991 176.600 -0.016 0.000 0.989 527 E CA 1.355 57.747 56.400 -0.014 0.000 0.824 527 E CB 0.107 29.799 29.700 -0.013 0.000 0.756 527 E HN 0.513 nan 8.360 nan 0.000 0.477 528 G N -1.641 107.147 108.800 -0.020 0.000 3.079 528 G HA2 0.422 4.382 3.960 -0.000 0.000 0.233 528 G HA3 0.422 4.382 3.960 -0.000 0.000 0.233 528 G C 0.727 175.610 174.900 -0.028 0.000 1.062 528 G CA 0.202 45.289 45.100 -0.022 0.000 0.809 528 G HN 0.510 nan 8.290 nan 0.000 0.535 529 G N 0.268 109.048 108.800 -0.032 0.000 2.645 529 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.246 529 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.246 529 G C -0.109 174.753 174.900 -0.064 0.000 1.322 529 G CA 0.106 45.181 45.100 -0.041 0.000 0.898 529 G HN 0.805 nan 8.290 nan 0.000 0.573 530 Q N 0.851 120.603 119.800 -0.079 0.000 2.293 530 Q HA 0.523 4.863 4.340 -0.000 0.000 0.263 530 Q C 1.155 177.092 176.000 -0.105 0.000 1.002 530 Q CA 0.711 56.436 55.803 -0.129 0.000 0.910 530 Q CB 0.246 28.906 28.738 -0.129 0.000 1.185 530 Q HN 1.178 nan 8.270 nan 0.000 0.401 531 T N 1.280 115.762 114.554 -0.121 0.000 2.860 531 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 531 T C 0.083 174.758 174.700 -0.041 0.000 1.045 531 T CA -0.404 61.660 62.100 -0.059 0.000 1.071 531 T CB 1.024 69.875 68.868 -0.028 0.000 0.985 531 T HN 0.691 nan 8.240 nan 0.000 0.537 532 A N 2.441 125.254 122.820 -0.012 0.000 2.303 532 A HA 0.711 5.030 4.320 -0.000 0.000 0.317 532 A C -2.186 175.407 177.584 0.015 0.000 1.149 532 A CA -1.763 50.273 52.037 -0.001 0.000 0.822 532 A CB -0.564 18.432 19.000 -0.005 0.000 1.131 532 A HN 0.784 nan 8.150 nan 0.000 0.493 533 P HA 0.409 nan 4.420 nan 0.000 0.269 533 P C -0.096 177.207 177.300 0.005 0.000 1.209 533 P CA -0.009 63.094 63.100 0.004 0.000 0.776 533 P CB 0.694 32.377 31.700 -0.028 0.000 0.876 534 A N 1.839 124.662 122.820 0.005 0.000 2.366 534 A HA 0.287 4.607 4.320 -0.000 0.000 0.249 534 A C 1.561 179.151 177.584 0.010 0.000 1.084 534 A CA 0.305 52.344 52.037 0.003 0.000 0.794 534 A CB -0.120 18.877 19.000 -0.006 0.000 1.034 534 A HN 0.612 nan 8.150 nan 0.000 0.491 535 S N 0.343 116.049 115.700 0.010 0.000 2.402 535 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 535 S C 0.734 175.350 174.600 0.027 0.000 1.021 535 S CA 1.463 59.673 58.200 0.017 0.000 0.974 535 S CB -0.309 62.898 63.200 0.012 0.000 0.800 535 S HN 0.681 nan 8.310 nan 0.000 0.484 536 T N 3.460 118.026 114.554 0.021 0.000 2.792 536 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 536 T C -0.533 174.180 174.700 0.021 0.000 0.990 536 T CA -0.836 61.281 62.100 0.028 0.000 0.960 536 T CB 1.305 70.178 68.868 0.009 0.000 0.939 536 T HN 0.476 nan 8.240 nan 0.000 0.439 537 R N 2.247 122.782 120.500 0.057 0.000 2.725 537 R HA 0.824 5.163 4.340 -0.000 0.000 0.277 537 R C -1.832 174.504 176.300 0.060 0.000 0.987 537 R CA -1.158 54.950 56.100 0.014 0.000 0.901 537 R CB 1.663 31.973 30.300 0.017 0.000 1.207 537 R HN 0.402 nan 8.270 nan 0.000 0.463 538 L N 1.670 122.846 121.223 -0.078 0.000 2.386 538 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 538 L C -1.787 175.031 176.870 -0.087 0.000 0.993 538 L CA -0.575 54.303 54.840 0.063 0.000 0.819 538 L CB 1.835 43.922 42.059 0.046 0.000 1.294 538 L HN 0.620 nan 8.230 nan 0.000 0.414 539 F N 2.668 122.701 119.950 0.139 0.000 2.529 539 F HA 0.498 5.025 4.527 -0.000 0.000 0.320 539 F C -0.128 175.583 175.800 -0.148 0.000 1.118 539 F CA -0.443 57.578 58.000 0.034 0.000 0.915 539 F CB 1.922 40.928 39.000 0.010 0.000 1.161 539 F HN 0.468 nan 8.300 nan 0.000 0.445 540 Q N 2.922 122.619 119.800 -0.172 0.000 2.278 540 Q HA 0.615 4.955 4.340 -0.000 0.000 0.257 540 Q C -1.705 174.049 176.000 -0.409 0.000 0.928 540 Q CA -0.521 54.791 55.803 -0.819 0.000 0.932 540 Q CB 1.482 29.920 28.738 -0.499 0.000 1.221 540 Q HN 0.588 nan 8.270 nan 0.000 0.434 541 V N 5.621 125.274 119.914 -0.434 0.000 2.357 541 V HA 0.526 4.646 4.120 -0.000 0.000 0.284 541 V C -0.282 175.723 176.094 -0.149 0.000 1.018 541 V CA -0.608 61.577 62.300 -0.192 0.000 0.841 541 V CB 1.242 32.993 31.823 -0.121 0.000 0.991 541 V HN 0.766 nan 8.190 nan 0.000 0.437 542 R N 3.606 124.046 120.500 -0.099 0.000 2.686 542 R HA 0.851 5.191 4.340 -0.000 0.000 0.283 542 R C -1.031 175.246 176.300 -0.038 0.000 0.978 542 R CA -0.381 55.684 56.100 -0.058 0.000 0.897 542 R CB 2.135 32.408 30.300 -0.046 0.000 1.192 542 R HN 0.768 nan 8.270 nan 0.000 0.457 543 A N 2.932 125.739 122.820 -0.022 0.000 2.401 543 A HA 0.444 4.763 4.320 -0.000 0.000 0.310 543 A C -1.023 176.556 177.584 -0.009 0.000 1.075 543 A CA -0.997 51.028 52.037 -0.020 0.000 0.746 543 A CB 1.350 20.337 19.000 -0.022 0.000 1.277 543 A HN 0.918 nan 8.150 nan 0.000 0.425 544 N N 0.437 119.128 118.700 -0.015 0.000 2.405 544 N HA 0.238 4.978 4.740 -0.000 0.000 0.269 544 N C 0.762 176.264 175.510 -0.013 0.000 1.249 544 N CA 0.122 53.165 53.050 -0.012 0.000 0.974 544 N CB 0.118 38.592 38.487 -0.022 0.000 1.204 544 N HN 0.272 nan 8.380 nan 0.000 0.565 545 S N -0.914 114.776 115.700 -0.016 0.000 2.402 545 S HA -0.147 4.322 4.470 -0.000 0.000 0.233 545 S C 1.671 176.258 174.600 -0.022 0.000 1.030 545 S CA 1.364 59.553 58.200 -0.019 0.000 1.003 545 S CB -0.751 62.433 63.200 -0.027 0.000 0.813 545 S HN 0.768 nan 8.310 nan 0.000 0.477 546 A N 0.093 122.898 122.820 -0.025 0.000 2.167 546 A HA 0.443 4.763 4.320 -0.000 0.000 0.214 546 A C 1.794 179.362 177.584 -0.027 0.000 1.151 546 A CA 1.154 53.175 52.037 -0.026 0.000 0.735 546 A CB -0.622 18.361 19.000 -0.028 0.000 0.802 546 A HN 0.914 nan 8.150 nan 0.000 0.467 547 G N -2.351 106.434 108.800 -0.025 0.000 2.179 547 G HA2 0.138 4.097 3.960 -0.000 0.000 0.220 547 G HA3 0.138 4.097 3.960 -0.000 0.000 0.220 547 G C 0.416 175.298 174.900 -0.030 0.000 0.990 547 G CA 0.115 45.199 45.100 -0.026 0.000 0.646 547 G HN 1.543 nan 8.290 nan 0.000 0.517 548 A N 0.621 123.421 122.820 -0.033 0.000 2.488 548 A HA 0.626 4.946 4.320 -0.000 0.000 0.249 548 A C 0.593 178.156 177.584 -0.034 0.000 1.083 548 A CA 1.415 53.430 52.037 -0.037 0.000 0.768 548 A CB 0.279 19.254 19.000 -0.041 0.000 1.017 548 A HN 0.808 nan 8.150 nan 0.000 0.496 549 T N 3.170 117.702 114.554 -0.037 0.000 2.829 549 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 549 T C -0.230 174.437 174.700 -0.056 0.000 0.999 549 T CA -0.462 61.611 62.100 -0.044 0.000 0.983 549 T CB 1.138 69.977 68.868 -0.048 0.000 0.968 549 T HN 0.688 nan 8.240 nan 0.000 0.446 550 R N 1.137 121.602 120.500 -0.057 0.000 2.561 550 R HA 0.730 5.070 4.340 -0.000 0.000 0.297 550 R C -1.016 175.245 176.300 -0.064 0.000 0.969 550 R CA -0.861 55.201 56.100 -0.063 0.000 0.879 550 R CB 2.020 32.298 30.300 -0.037 0.000 1.178 550 R HN 0.685 nan 8.270 nan 0.000 0.445 551 A N 2.952 125.731 122.820 -0.068 0.000 2.277 551 A HA 0.497 4.817 4.320 -0.000 0.000 0.318 551 A C -0.635 177.000 177.584 0.085 0.000 1.339 551 A CA -0.602 51.419 52.037 -0.027 0.000 0.875 551 A CB 0.859 19.793 19.000 -0.110 0.000 1.158 551 A HN 0.421 nan 8.150 nan 0.000 0.514 552 V N 3.054 123.029 119.914 0.102 0.000 2.384 552 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 552 V C 0.399 176.535 176.094 0.070 0.000 1.020 552 V CA -0.599 61.761 62.300 0.100 0.000 0.850 552 V CB 1.384 33.231 31.823 0.040 0.000 0.987 552 V HN 0.995 nan 8.190 nan 0.000 0.436 553 E N 3.710 123.883 120.200 -0.046 0.000 2.384 553 E HA 0.408 4.757 4.350 -0.000 0.000 0.266 553 E C -0.415 176.062 176.600 -0.205 0.000 1.012 553 E CA -0.181 55.922 56.400 -0.494 0.000 0.901 553 E CB 1.195 30.508 29.700 -0.645 0.000 0.967 553 E HN 0.652 nan 8.360 nan 0.000 0.435 554 V N 1.322 121.124 119.914 -0.186 0.000 3.156 554 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 554 V C -0.682 175.374 176.094 -0.063 0.000 1.208 554 V CA -1.282 60.989 62.300 -0.049 0.000 1.063 554 V CB 1.055 32.913 31.823 0.058 0.000 1.098 554 V HN 0.521 nan 8.190 nan 0.000 0.452 555 L N 2.820 124.032 121.223 -0.018 0.000 2.453 555 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 555 L C -1.930 174.916 176.870 -0.039 0.000 1.182 555 L CA -1.143 53.680 54.840 -0.028 0.000 0.858 555 L CB 0.292 42.346 42.059 -0.008 0.000 1.120 555 L HN 0.636 nan 8.230 nan 0.000 0.474 556 P HA 0.145 nan 4.420 nan 0.000 0.231 556 P C -1.024 176.217 177.300 -0.099 0.000 1.811 556 P CA -0.208 62.845 63.100 -0.078 0.000 1.051 556 P CB 0.030 31.690 31.700 -0.066 0.000 1.951 557 K N 0.469 120.807 120.400 -0.104 0.000 2.426 557 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 557 K C 1.142 177.658 176.600 -0.139 0.000 0.941 557 K CA -0.776 55.452 56.287 -0.100 0.000 0.808 557 K CB 1.854 34.322 32.500 -0.053 0.000 1.265 557 K HN -0.127 nan 8.250 nan 0.000 0.432 558 A N 1.587 124.343 122.820 -0.107 0.000 1.948 558 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 558 A C 1.918 179.465 177.584 -0.063 0.000 1.177 558 A CA 2.311 54.310 52.037 -0.063 0.000 0.636 558 A CB -1.185 17.859 19.000 0.073 0.000 0.815 558 A HN 0.937 nan 8.150 nan 0.000 0.449 559 G N -1.001 107.784 108.800 -0.024 0.000 2.501 559 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 559 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 559 G C 1.430 176.318 174.900 -0.021 0.000 1.114 559 G CA 1.170 46.277 45.100 0.012 0.000 0.757 559 G HN 0.853 nan 8.290 nan 0.000 0.559 560 A N -0.132 122.633 122.820 -0.091 0.000 2.119 560 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 560 A C 1.238 178.682 177.584 -0.235 0.000 1.152 560 A CA -0.096 51.897 52.037 -0.073 0.000 0.708 560 A CB -0.099 18.887 19.000 -0.023 0.000 0.805 560 A HN 0.331 nan 8.150 nan 0.000 0.460 561 L N 0.723 121.602 121.223 -0.572 0.000 2.467 561 L HA 0.235 4.575 4.340 -0.000 0.000 0.270 561 L C 0.125 176.748 176.870 -0.412 0.000 1.205 561 L CA -0.181 53.961 54.840 -1.163 0.000 0.828 561 L CB 0.247 41.293 42.059 -1.688 0.000 1.101 561 L HN 0.626 nan 8.230 nan 0.000 0.479 562 N N -1.482 117.105 118.700 -0.190 0.000 2.287 562 N HA 0.198 4.938 4.740 -0.000 0.000 0.289 562 N C -0.262 175.514 175.510 0.442 0.000 1.066 562 N CA -0.732 52.455 53.050 0.229 0.000 0.841 562 N CB 1.748 40.332 38.487 0.161 0.000 1.599 562 N HN 0.357 nan 8.380 nan 0.000 0.476 563 S N 0.777 116.735 115.700 0.429 0.000 2.469 563 S HA -0.129 4.340 4.470 -0.000 0.000 0.238 563 S C 1.177 175.896 174.600 0.198 0.000 0.998 563 S CA 0.630 59.060 58.200 0.384 0.000 0.957 563 S CB -0.552 62.823 63.200 0.291 0.000 0.764 563 S HN 0.757 nan 8.310 nan 0.000 0.514 564 N N 0.738 119.505 118.700 0.112 0.000 2.463 564 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 564 N C -0.574 174.997 175.510 0.102 0.000 1.078 564 N CA 0.560 53.636 53.050 0.043 0.000 0.902 564 N CB 0.280 38.686 38.487 -0.136 0.000 0.970 564 N HN 0.310 nan 8.380 nan 0.000 0.451 565 D N -0.536 120.000 120.400 0.227 0.000 2.553 565 D HA 0.465 5.105 4.640 -0.000 0.000 0.249 565 D C -0.782 175.701 176.300 0.306 0.000 1.062 565 D CA -0.494 53.618 54.000 0.186 0.000 1.085 565 D CB 1.704 42.545 40.800 0.069 0.000 1.350 565 D HN 0.053 nan 8.370 nan 0.000 0.575 566 A N 0.066 122.976 122.820 0.150 0.000 2.320 566 A HA 0.736 5.056 4.320 -0.000 0.000 0.334 566 A C -1.221 176.486 177.584 0.205 0.000 1.147 566 A CA -0.422 51.764 52.037 0.249 0.000 0.820 566 A CB 0.512 19.566 19.000 0.089 0.000 1.218 566 A HN 0.410 nan 8.150 nan 0.000 0.482 567 F N 0.318 120.458 119.950 0.316 0.000 2.576 567 F HA 0.556 5.082 4.527 -0.001 0.000 0.313 567 F C -0.208 175.745 175.800 0.256 0.000 1.078 567 F CA -0.701 57.455 58.000 0.260 0.000 0.921 567 F CB 2.639 41.758 39.000 0.198 0.000 1.232 567 F HN 0.313 nan 8.300 nan 0.000 0.459 568 V N 4.274 124.426 119.914 0.398 0.000 2.448 568 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 568 V C -0.817 175.513 176.094 0.395 0.000 1.025 568 V CA -0.728 61.766 62.300 0.324 0.000 0.859 568 V CB 1.864 33.786 31.823 0.165 0.000 0.988 568 V HN 0.545 nan 8.190 nan 0.000 0.431 569 L N 5.545 126.990 121.223 0.370 0.000 2.325 569 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 569 L C -0.522 176.520 176.870 0.287 0.000 1.004 569 L CA -0.465 54.559 54.840 0.308 0.000 0.823 569 L CB 1.495 43.713 42.059 0.266 0.000 1.236 569 L HN 0.646 nan 8.230 nan 0.000 0.415 570 K N 3.471 124.009 120.400 0.230 0.000 2.345 570 K HA 0.567 4.887 4.320 -0.000 0.000 0.255 570 K C -0.744 175.934 176.600 0.129 0.000 0.934 570 K CA -0.314 56.074 56.287 0.168 0.000 0.801 570 K CB 1.948 34.545 32.500 0.162 0.000 1.137 570 K HN 0.746 nan 8.250 nan 0.000 0.424 571 T N 0.218 114.835 114.554 0.104 0.000 2.888 571 T HA 0.431 4.780 4.350 -0.000 0.000 0.288 571 T C -2.181 172.550 174.700 0.052 0.000 1.063 571 T CA -1.758 60.389 62.100 0.078 0.000 1.010 571 T CB 1.531 70.454 68.868 0.091 0.000 1.214 571 T HN 0.269 nan 8.240 nan 0.000 0.533 572 P HA -0.004 nan 4.420 nan 0.000 0.221 572 P C 1.223 178.536 177.300 0.021 0.000 1.145 572 P CA 1.051 64.166 63.100 0.026 0.000 0.795 572 P CB 0.075 31.788 31.700 0.022 0.000 0.775 573 S N -3.311 112.406 115.700 0.029 0.000 2.578 573 S HA 0.602 5.071 4.470 -0.000 0.000 0.228 573 S C 0.597 175.199 174.600 0.003 0.000 1.022 573 S CA 0.074 58.286 58.200 0.019 0.000 0.967 573 S CB 0.297 63.515 63.200 0.030 0.000 0.914 573 S HN 0.101 nan 8.310 nan 0.000 0.515 574 A N 0.322 123.144 122.820 0.003 0.000 2.599 574 A HA 0.911 5.230 4.320 -0.000 0.000 0.290 574 A C -1.361 176.162 177.584 -0.102 0.000 1.101 574 A CA -0.427 51.560 52.037 -0.084 0.000 0.674 574 A CB 0.827 19.772 19.000 -0.091 0.000 1.277 574 A HN 1.222 nan 8.150 nan 0.000 0.419 575 A N -0.218 122.432 122.820 -0.284 0.000 2.486 575 A HA 0.825 5.144 4.320 -0.000 0.000 0.300 575 A C -1.782 175.575 177.584 -0.378 0.000 1.048 575 A CA -0.350 51.591 52.037 -0.159 0.000 0.696 575 A CB 0.959 19.914 19.000 -0.075 0.000 1.278 575 A HN 1.136 nan 8.150 nan 0.000 0.405 576 Y N 0.235 120.612 120.300 0.128 0.000 2.492 576 Y HA 0.596 5.146 4.550 -0.000 0.000 0.346 576 Y C -0.385 175.609 175.900 0.156 0.000 0.997 576 Y CA -0.619 57.567 58.100 0.144 0.000 1.025 576 Y CB 2.458 41.082 38.460 0.272 0.000 1.263 576 Y HN 0.654 nan 8.280 nan 0.000 0.454 577 L N 3.561 124.929 121.223 0.242 0.000 2.324 577 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 577 L C -1.525 175.461 176.870 0.193 0.000 1.012 577 L CA -0.541 54.414 54.840 0.193 0.000 0.859 577 L CB 0.529 42.636 42.059 0.081 0.000 1.224 577 L HN 0.843 nan 8.230 nan 0.000 0.429 578 W N 6.142 127.469 121.300 0.044 0.000 2.338 578 W HA 0.508 5.168 4.660 -0.000 0.000 0.307 578 W C -1.085 175.436 176.519 0.002 0.000 1.167 578 W CA -0.417 56.868 57.345 -0.100 0.000 1.208 578 W CB 1.339 30.697 29.460 -0.169 0.000 1.228 578 W HN 0.129 nan 8.180 nan 0.000 0.499 579 V N 7.888 127.535 119.914 -0.446 0.000 2.334 579 V HA 0.453 4.573 4.120 -0.000 0.000 0.281 579 V C 0.912 176.510 176.094 -0.826 0.000 1.016 579 V CA -0.771 61.288 62.300 -0.401 0.000 0.832 579 V CB 0.473 32.136 31.823 -0.267 0.000 0.999 579 V HN 0.760 nan 8.190 nan 0.000 0.439 580 G N 3.007 111.442 108.800 -0.608 0.000 2.544 580 G HA2 0.255 4.214 3.960 -0.000 0.000 0.242 580 G HA3 0.255 4.214 3.960 -0.000 0.000 0.242 580 G C 1.026 175.753 174.900 -0.289 0.000 1.247 580 G CA 0.173 44.925 45.100 -0.580 0.000 0.840 580 G HN 0.669 nan 8.290 nan 0.000 0.578 581 T N 1.328 115.767 114.554 -0.191 0.000 2.803 581 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 581 T C 2.247 176.927 174.700 -0.033 0.000 1.052 581 T CA 1.663 63.707 62.100 -0.093 0.000 1.136 581 T CB -0.088 68.766 68.868 -0.024 0.000 0.864 581 T HN 0.632 nan 8.240 nan 0.000 0.467 582 G N 0.436 109.239 108.800 0.005 0.000 3.088 582 G HA2 0.487 4.446 3.960 -0.000 0.000 0.217 582 G HA3 0.487 4.446 3.960 -0.000 0.000 0.217 582 G C 0.427 175.344 174.900 0.030 0.000 1.159 582 G CA 0.122 45.244 45.100 0.037 0.000 0.760 582 G HN 0.640 nan 8.290 nan 0.000 0.550 583 A N 0.895 123.718 122.820 0.004 0.000 2.462 583 A HA 0.557 4.877 4.320 -0.000 0.000 0.243 583 A C 0.983 178.566 177.584 -0.003 0.000 1.076 583 A CA 0.320 52.363 52.037 0.009 0.000 0.773 583 A CB 0.304 19.303 19.000 -0.001 0.000 1.010 583 A HN 0.735 nan 8.150 nan 0.000 0.493 584 S N 1.046 116.748 115.700 0.003 0.000 2.693 584 S HA 0.374 4.844 4.470 -0.000 0.000 0.276 584 S C 0.557 175.148 174.600 -0.014 0.000 1.192 584 S CA -0.491 57.706 58.200 -0.004 0.000 0.994 584 S CB 0.898 64.099 63.200 0.001 0.000 1.012 584 S HN 0.638 nan 8.310 nan 0.000 0.550 585 E N 0.718 120.907 120.200 -0.017 0.000 2.150 585 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 585 E C 2.219 178.806 176.600 -0.023 0.000 0.985 585 E CA 1.296 57.683 56.400 -0.022 0.000 0.814 585 E CB -0.874 28.813 29.700 -0.021 0.000 0.752 585 E HN 0.775 nan 8.360 nan 0.000 0.466 586 A N 1.252 124.059 122.820 -0.021 0.000 1.933 586 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 586 A C 2.029 179.596 177.584 -0.028 0.000 1.175 586 A CA 1.516 53.538 52.037 -0.024 0.000 0.628 586 A CB -0.359 18.627 19.000 -0.023 0.000 0.814 586 A HN 0.199 nan 8.150 nan 0.000 0.444 587 E N -0.254 119.932 120.200 -0.023 0.000 2.107 587 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 587 E C 2.023 178.608 176.600 -0.025 0.000 0.982 587 E CA 1.199 57.583 56.400 -0.027 0.000 0.809 587 E CB -0.096 29.594 29.700 -0.017 0.000 0.756 587 E HN 0.586 nan 8.360 nan 0.000 0.459 588 K N 0.091 120.478 120.400 -0.021 0.000 2.057 588 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 588 K C 2.225 178.808 176.600 -0.027 0.000 1.049 588 K CA 1.565 57.840 56.287 -0.021 0.000 0.931 588 K CB -0.109 32.374 32.500 -0.027 0.000 0.714 588 K HN 0.028 nan 8.250 nan 0.000 0.440 589 T N 0.221 114.756 114.554 -0.031 0.000 2.777 589 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 589 T C 1.963 176.636 174.700 -0.045 0.000 1.040 589 T CA 1.458 63.537 62.100 -0.036 0.000 1.141 589 T CB -0.498 68.350 68.868 -0.033 0.000 0.868 589 T HN 0.481 nan 8.240 nan 0.000 0.444 590 G N 1.093 109.863 108.800 -0.049 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 1.812 176.665 174.900 -0.079 0.000 1.146 590 G CA 0.913 45.973 45.100 -0.067 0.000 0.769 590 G HN 0.571 nan 8.290 nan 0.000 0.547 591 A N 0.405 123.189 122.820 -0.060 0.000 1.902 591 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 591 A C 2.327 179.874 177.584 -0.062 0.000 1.181 591 A CA 1.902 53.907 52.037 -0.054 0.000 0.623 591 A CB -0.417 18.580 19.000 -0.005 0.000 0.818 591 A HN 0.455 nan 8.150 nan 0.000 0.443 592 Q N -0.765 119.005 119.800 -0.050 0.000 2.084 592 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 592 Q C 1.954 177.913 176.000 -0.068 0.000 0.978 592 Q CA 1.346 57.118 55.803 -0.051 0.000 0.844 592 Q CB -0.165 28.548 28.738 -0.042 0.000 0.898 592 Q HN 0.623 nan 8.270 nan 0.000 0.426 593 E N 0.879 121.033 120.200 -0.077 0.000 2.072 593 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 593 E C 2.036 178.565 176.600 -0.120 0.000 0.985 593 E CA 0.556 56.904 56.400 -0.087 0.000 0.801 593 E CB -0.241 29.408 29.700 -0.085 0.000 0.750 593 E HN 0.352 nan 8.360 nan 0.000 0.452 594 L N 0.645 121.774 121.223 -0.155 0.000 2.046 594 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 594 L C 2.385 179.138 176.870 -0.196 0.000 1.077 594 L CA 1.033 55.733 54.840 -0.234 0.000 0.747 594 L CB -0.228 41.632 42.059 -0.330 0.000 0.896 594 L HN 0.148 nan 8.230 nan 0.000 0.432 595 L N -0.358 120.783 121.223 -0.137 0.000 2.131 595 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 595 L C 2.723 179.544 176.870 -0.081 0.000 1.092 595 L CA 1.097 55.879 54.840 -0.097 0.000 0.759 595 L CB -0.419 41.604 42.059 -0.061 0.000 0.903 595 L HN 0.273 nan 8.230 nan 0.000 0.435 596 R N -0.292 120.160 120.500 -0.080 0.000 2.073 596 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 596 R C 2.164 178.423 176.300 -0.068 0.000 1.134 596 R CA 1.466 57.526 56.100 -0.066 0.000 0.952 596 R CB -0.381 29.881 30.300 -0.065 0.000 0.850 596 R HN 0.087 nan 8.270 nan 0.000 0.433 597 V N 0.608 120.472 119.914 -0.085 0.000 2.407 597 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 597 V C 1.710 177.772 176.094 -0.054 0.000 1.055 597 V CA 1.201 63.458 62.300 -0.072 0.000 1.049 597 V CB -0.365 31.404 31.823 -0.091 0.000 0.662 597 V HN 0.273 nan 8.190 nan 0.000 0.455 598 L N -0.373 120.808 121.223 -0.070 0.000 2.599 598 L HA 0.191 4.531 4.340 -0.000 0.000 0.230 598 L C 1.263 178.112 176.870 -0.034 0.000 1.141 598 L CA 0.727 55.539 54.840 -0.047 0.000 0.877 598 L CB -1.353 40.672 42.059 -0.057 0.000 1.009 598 L HN 0.381 nan 8.230 nan 0.000 0.447 599 R N -0.755 119.721 120.500 -0.040 0.000 3.333 599 R HA -0.178 4.161 4.340 -0.000 0.000 0.256 599 R C 0.034 176.315 176.300 -0.031 0.000 1.010 599 R CA 0.598 56.677 56.100 -0.034 0.000 0.680 599 R CB -2.042 28.241 30.300 -0.028 0.000 1.102 599 R HN 0.323 nan 8.270 nan 0.000 0.440 600 A N 0.574 123.372 122.820 -0.036 0.000 2.435 600 A HA 0.595 4.915 4.320 -0.000 0.000 0.304 600 A C -0.878 176.680 177.584 -0.044 0.000 1.064 600 A CA -0.681 51.334 52.037 -0.036 0.000 0.727 600 A CB 1.856 20.840 19.000 -0.027 0.000 1.284 600 A HN 0.177 nan 8.150 nan 0.000 0.415 601 Q N 1.933 121.702 119.800 -0.052 0.000 2.278 601 Q HA 0.587 4.927 4.340 -0.000 0.000 0.257 601 Q C -2.430 173.522 176.000 -0.079 0.000 0.928 601 Q CA -1.518 54.251 55.803 -0.057 0.000 0.932 601 Q CB 1.505 30.210 28.738 -0.054 0.000 1.221 601 Q HN 0.609 nan 8.270 nan 0.000 0.434 602 P HA 0.271 nan 4.420 nan 0.000 0.285 602 P C -1.133 176.102 177.300 -0.109 0.000 1.280 602 P CA -0.607 62.436 63.100 -0.096 0.000 0.862 602 P CB 1.445 33.123 31.700 -0.037 0.000 1.153 603 V N 2.973 122.784 119.914 -0.172 0.000 2.364 603 V HA 0.106 4.226 4.120 -0.000 0.000 0.272 603 V C 0.736 176.828 176.094 -0.003 0.000 1.036 603 V CA -0.392 61.844 62.300 -0.106 0.000 0.880 603 V CB 0.702 32.437 31.823 -0.146 0.000 0.991 603 V HN 0.480 nan 8.190 nan 0.000 0.460 604 Q N 3.842 123.635 119.800 -0.011 0.000 2.296 604 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 604 Q C -0.689 175.289 176.000 -0.037 0.000 0.981 604 Q CA -0.067 55.726 55.803 -0.017 0.000 0.905 604 Q CB 1.856 30.572 28.738 -0.038 0.000 1.186 604 Q HN 0.519 nan 8.270 nan 0.000 0.399 605 V N 1.505 121.370 119.914 -0.083 0.000 2.531 605 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 605 V C -0.350 175.538 176.094 -0.344 0.000 1.034 605 V CA -0.956 61.226 62.300 -0.196 0.000 0.865 605 V CB 1.791 33.437 31.823 -0.295 0.000 0.995 605 V HN 0.845 nan 8.190 nan 0.000 0.424 606 A N 3.112 125.738 122.820 -0.323 0.000 2.310 606 A HA 0.589 4.909 4.320 -0.000 0.000 0.299 606 A C 0.189 177.462 177.584 -0.518 0.000 1.147 606 A CA -0.439 51.356 52.037 -0.403 0.000 0.818 606 A CB 0.472 19.331 19.000 -0.234 0.000 1.096 606 A HN 0.952 nan 8.150 nan 0.000 0.495 607 E N 1.090 120.829 120.200 -0.769 0.000 2.480 607 E HA 0.295 4.645 4.350 -0.000 0.000 0.258 607 E C 1.181 177.713 176.600 -0.113 0.000 0.984 607 E CA 1.145 57.205 56.400 -0.568 0.000 0.930 607 E CB -0.036 29.303 29.700 -0.601 0.000 0.936 607 E HN 1.415 nan 8.360 nan 0.000 0.466 608 G N 3.162 112.027 108.800 0.109 0.000 2.259 608 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 608 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 608 G C 0.406 175.372 174.900 0.110 0.000 1.001 608 G CA 0.233 45.419 45.100 0.145 0.000 0.627 608 G HN 0.896 nan 8.290 nan 0.000 0.501 609 S N 0.671 116.385 115.700 0.024 0.000 2.751 609 S HA 0.564 5.033 4.470 -0.000 0.000 0.247 609 S C -0.227 174.359 174.600 -0.023 0.000 1.103 609 S CA -0.204 58.008 58.200 0.019 0.000 1.090 609 S CB 0.949 64.140 63.200 -0.014 0.000 0.928 609 S HN 0.423 nan 8.310 nan 0.000 0.502 610 E N 3.639 123.824 120.200 -0.026 0.000 2.414 610 E HA 0.329 4.678 4.350 -0.000 0.000 0.263 610 E C -2.289 174.269 176.600 -0.069 0.000 1.000 610 E CA -1.041 55.230 56.400 -0.215 0.000 0.914 610 E CB 0.071 29.463 29.700 -0.514 0.000 0.948 610 E HN 0.322 nan 8.360 nan 0.000 0.444 611 P HA 0.130 nan 4.420 nan 0.000 0.276 611 P C -0.177 177.162 177.300 0.065 0.000 1.252 611 P CA -0.451 62.670 63.100 0.035 0.000 0.802 611 P CB 0.745 32.488 31.700 0.073 0.000 1.035 612 D N 0.833 121.319 120.400 0.143 0.000 2.178 612 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 612 D C 2.102 178.484 176.300 0.136 0.000 0.980 612 D CA 1.677 55.796 54.000 0.198 0.000 0.842 612 D CB -0.790 40.107 40.800 0.162 0.000 0.948 612 D HN 0.602 nan 8.370 nan 0.000 0.472 613 G N 0.094 108.958 108.800 0.107 0.000 2.432 613 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 613 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 613 G C 1.464 176.337 174.900 -0.045 0.000 1.135 613 G CA 0.249 45.416 45.100 0.111 0.000 0.767 613 G HN 0.292 nan 8.290 nan 0.000 0.550 614 F N 0.108 119.766 119.950 -0.487 0.000 2.084 614 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 614 F C 2.482 177.978 175.800 -0.507 0.000 1.111 614 F CA 1.495 58.939 58.000 -0.927 0.000 1.224 614 F CB -0.183 38.148 39.000 -1.114 0.000 0.991 614 F HN 0.216 nan 8.300 nan 0.000 0.471 615 W N 1.027 122.251 121.300 -0.126 0.000 2.342 615 W HA -0.153 4.507 4.660 -0.000 0.000 0.297 615 W C 2.354 178.749 176.519 -0.206 0.000 1.213 615 W CA 1.169 58.388 57.345 -0.212 0.000 1.251 615 W CB -0.514 28.921 29.460 -0.041 0.000 1.136 615 W HN 0.088 nan 8.180 nan 0.000 0.526 616 E N 0.330 120.584 120.200 0.089 0.000 2.077 616 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 616 E C 2.349 178.933 176.600 -0.026 0.000 0.989 616 E CA 1.344 57.768 56.400 0.040 0.000 0.800 616 E CB -0.504 29.230 29.700 0.057 0.000 0.746 616 E HN 0.255 nan 8.360 nan 0.000 0.452 617 A N 0.780 123.549 122.820 -0.086 0.000 2.019 617 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 617 A C 1.979 179.475 177.584 -0.146 0.000 1.164 617 A CA 0.985 52.968 52.037 -0.091 0.000 0.644 617 A CB -0.342 18.611 19.000 -0.078 0.000 0.805 617 A HN 0.156 nan 8.150 nan 0.000 0.449 618 L N -1.415 119.672 121.223 -0.226 0.000 2.592 618 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 618 L C 1.497 178.306 176.870 -0.101 0.000 1.127 618 L CA 0.486 55.197 54.840 -0.215 0.000 0.884 618 L CB 0.020 41.877 42.059 -0.338 0.000 1.065 618 L HN 0.548 nan 8.230 nan 0.000 0.457 619 G N -0.063 108.702 108.800 -0.059 0.000 2.137 619 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.237 619 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.237 619 G C 0.480 175.368 174.900 -0.020 0.000 1.002 619 G CA -0.070 45.010 45.100 -0.032 0.000 0.702 619 G HN 0.824 nan 8.290 nan 0.000 0.515 620 G N -1.300 107.502 108.800 0.004 0.000 2.697 620 G HA2 0.384 4.344 3.960 -0.000 0.000 0.684 620 G HA3 0.384 4.344 3.960 -0.000 0.000 0.684 620 G C -0.393 174.485 174.900 -0.036 0.000 1.274 620 G CA 0.234 45.331 45.100 -0.004 0.000 0.806 620 G HN 1.106 nan 8.290 nan 0.000 0.644 621 K N 0.476 120.771 120.400 -0.175 0.000 2.326 621 K HA 0.682 5.002 4.320 -0.000 0.000 0.275 621 K C 0.460 176.806 176.600 -0.424 0.000 1.018 621 K CA 0.487 56.404 56.287 -0.616 0.000 0.962 621 K CB 0.662 32.513 32.500 -1.083 0.000 0.953 621 K HN 1.862 nan 8.250 nan 0.000 0.475 622 A N 2.440 125.009 122.820 -0.418 0.000 2.599 622 A HA 0.643 4.963 4.320 -0.000 0.000 0.290 622 A C -1.344 176.171 177.584 -0.115 0.000 1.101 622 A CA -0.590 51.325 52.037 -0.205 0.000 0.674 622 A CB 0.834 19.772 19.000 -0.103 0.000 1.277 622 A HN 0.841 nan 8.150 nan 0.000 0.419 623 A N -0.282 122.482 122.820 -0.093 0.000 2.466 623 A HA 0.624 4.944 4.320 -0.000 0.000 0.238 623 A C -0.102 177.479 177.584 -0.004 0.000 1.074 623 A CA 0.972 52.939 52.037 -0.116 0.000 0.774 623 A CB -0.296 18.633 19.000 -0.119 0.000 1.015 623 A HN 1.979 nan 8.150 nan 0.000 0.498 624 Y N -1.200 119.076 120.300 -0.040 0.000 2.974 624 Y HA 0.708 5.258 4.550 -0.000 0.000 0.310 624 Y C -0.247 175.631 175.900 -0.036 0.000 1.526 624 Y CA -1.596 56.470 58.100 -0.056 0.000 1.087 624 Y CB 0.621 39.028 38.460 -0.088 0.000 1.404 624 Y HN 0.504 nan 8.280 nan 0.000 0.491 625 R N 1.117 121.744 120.500 0.213 0.000 2.309 625 R HA 0.498 4.837 4.340 -0.000 0.000 0.331 625 R C -0.664 175.696 176.300 0.100 0.000 1.116 625 R CA 0.167 56.313 56.100 0.078 0.000 0.970 625 R CB 0.444 30.756 30.300 0.020 0.000 1.024 625 R HN 0.746 nan 8.270 nan 0.000 0.472 626 T N 0.738 115.289 114.554 -0.006 0.000 2.821 626 T HA 0.642 4.992 4.350 -0.000 0.000 0.306 626 T C -1.476 173.247 174.700 0.039 0.000 1.313 626 T CA -0.445 61.666 62.100 0.019 0.000 1.012 626 T CB 1.492 70.332 68.868 -0.047 0.000 1.298 626 T HN 0.629 nan 8.240 nan 0.000 0.502 627 S N 1.898 117.649 115.700 0.085 0.000 2.645 627 S HA 0.470 4.939 4.470 -0.000 0.000 0.268 627 S C -2.775 171.918 174.600 0.156 0.000 1.110 627 S CA -0.818 57.468 58.200 0.142 0.000 0.823 627 S CB 0.781 64.127 63.200 0.243 0.000 1.091 627 S HN 0.432 nan 8.310 nan 0.000 0.466 628 P HA -0.029 nan 4.420 nan 0.000 0.215 628 P C 1.640 179.064 177.300 0.207 0.000 1.153 628 P CA 1.268 64.460 63.100 0.153 0.000 0.853 628 P CB 0.012 31.791 31.700 0.132 0.000 0.788 629 R N -0.250 120.425 120.500 0.293 0.000 2.075 629 R HA -0.026 4.313 4.340 -0.000 0.000 0.232 629 R C 2.174 178.776 176.300 0.504 0.000 1.126 629 R CA 1.360 57.709 56.100 0.415 0.000 0.963 629 R CB -1.522 29.083 30.300 0.507 0.000 0.858 629 R HN 0.122 nan 8.270 nan 0.000 0.435 630 L N 0.250 121.698 121.223 0.375 0.000 2.131 630 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 630 L C 2.055 178.973 176.870 0.079 0.000 1.092 630 L CA 1.401 56.239 54.840 -0.002 0.000 0.759 630 L CB -0.244 41.670 42.059 -0.241 0.000 0.903 630 L HN 0.134 nan 8.230 nan 0.000 0.435 631 K N -0.439 120.039 120.400 0.130 0.000 2.366 631 K HA -0.064 4.255 4.320 -0.000 0.000 0.198 631 K C 0.228 176.892 176.600 0.107 0.000 1.044 631 K CA 0.175 56.528 56.287 0.109 0.000 0.973 631 K CB -0.145 32.418 32.500 0.104 0.000 0.767 631 K HN 0.186 nan 8.250 nan 0.000 0.475 632 D N 1.344 121.832 120.400 0.147 0.000 2.339 632 D HA 0.014 4.653 4.640 -0.000 0.000 0.256 632 D C 0.670 177.040 176.300 0.116 0.000 1.214 632 D CA 0.201 54.280 54.000 0.131 0.000 0.877 632 D CB 0.971 41.866 40.800 0.158 0.000 1.111 632 D HN -0.146 nan 8.370 nan 0.000 0.478 633 K N 3.009 123.453 120.400 0.074 0.000 2.057 633 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 633 K C 1.642 178.277 176.600 0.057 0.000 1.049 633 K CA 0.913 57.233 56.287 0.055 0.000 0.931 633 K CB 0.064 32.581 32.500 0.028 0.000 0.714 633 K HN 0.389 nan 8.250 nan 0.000 0.440 634 K N 0.703 121.135 120.400 0.054 0.000 1.994 634 K HA -0.226 4.094 4.320 -0.000 0.000 0.229 634 K C 0.871 177.496 176.600 0.041 0.000 1.007 634 K CA 1.783 58.092 56.287 0.037 0.000 1.072 634 K CB -0.118 32.402 32.500 0.034 0.000 0.735 634 K HN 0.153 nan 8.250 nan 0.000 0.461 639 P HA 0.076 nan 4.420 nan 0.000 0.266 639 P C -2.484 174.740 177.300 -0.127 0.000 1.195 639 P CA -1.044 62.009 63.100 -0.079 0.000 0.768 639 P CB 0.575 32.236 31.700 -0.065 0.000 0.838 640 P HA 0.117 nan 4.420 nan 0.000 0.264 640 P C -0.203 176.939 177.300 -0.263 0.000 1.193 640 P CA 0.553 63.430 63.100 -0.371 0.000 0.763 640 P CB 0.391 31.607 31.700 -0.808 0.000 0.810 641 R N 2.466 122.836 120.500 -0.217 0.000 2.494 641 R HA 0.574 4.913 4.340 -0.000 0.000 0.305 641 R C -0.906 175.103 176.300 -0.485 0.000 0.959 641 R CA -1.083 54.777 56.100 -0.400 0.000 0.864 641 R CB 1.337 31.352 30.300 -0.475 0.000 1.159 641 R HN 0.325 nan 8.270 nan 0.000 0.446 642 L N 3.940 124.860 121.223 -0.505 0.000 2.280 642 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 642 L C -1.528 175.101 176.870 -0.401 0.000 1.023 642 L CA -0.185 54.479 54.840 -0.292 0.000 0.819 642 L CB 0.565 42.516 42.059 -0.179 0.000 1.212 642 L HN 0.447 nan 8.230 nan 0.000 0.420 643 F N 4.233 124.185 119.950 0.003 0.000 2.436 643 F HA 0.694 5.221 4.527 -0.000 0.000 0.340 643 F C 0.759 176.576 175.800 0.029 0.000 1.113 643 F CA -0.692 57.301 58.000 -0.010 0.000 1.022 643 F CB 1.519 40.468 39.000 -0.085 0.000 1.128 643 F HN 0.629 nan 8.300 nan 0.000 0.466 644 A N 2.775 125.716 122.820 0.202 0.000 2.454 644 A HA 0.349 4.669 4.320 -0.000 0.000 0.260 644 A C 0.615 178.288 177.584 0.149 0.000 1.106 644 A CA -0.587 51.543 52.037 0.156 0.000 0.780 644 A CB -0.305 18.763 19.000 0.113 0.000 1.044 644 A HN 1.088 nan 8.150 nan 0.000 0.498 657 V N 6.121 125.950 119.914 -0.141 0.000 2.389 657 V HA 0.330 4.450 4.120 -0.000 0.000 0.264 657 V C -1.419 174.607 176.094 -0.114 0.000 1.049 657 V CA -0.829 61.414 62.300 -0.095 0.000 0.932 657 V CB 0.199 31.973 31.823 -0.082 0.000 1.011 657 V HN 0.570 nan 8.190 nan 0.000 0.475 658 P HA 0.487 nan 4.420 nan 0.000 0.279 658 P C 0.413 177.673 177.300 -0.065 0.000 1.282 658 P CA 0.600 63.660 63.100 -0.068 0.000 0.788 658 P CB 0.823 32.500 31.700 -0.039 0.000 1.139 659 G N -0.038 108.728 108.800 -0.058 0.000 2.698 659 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.233 659 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.233 659 G C -0.534 174.327 174.900 -0.065 0.000 1.352 659 G CA -0.522 44.547 45.100 -0.051 0.000 0.879 659 G HN 0.631 nan 8.290 nan 0.000 0.567 660 E N -0.256 119.912 120.200 -0.053 0.000 2.390 660 E HA 0.330 4.679 4.350 -0.000 0.000 0.261 660 E C 0.766 177.313 176.600 -0.087 0.000 1.076 660 E CA -0.297 56.067 56.400 -0.060 0.000 0.905 660 E CB 0.588 30.268 29.700 -0.033 0.000 0.984 660 E HN 0.478 nan 8.360 nan 0.000 0.427 661 L N 3.525 124.658 121.223 -0.150 0.000 2.325 661 L HA 0.189 4.529 4.340 -0.000 0.000 0.284 661 L C 0.243 177.077 176.870 -0.060 0.000 1.089 661 L CA -0.024 54.659 54.840 -0.261 0.000 0.836 661 L CB 0.003 41.651 42.059 -0.687 0.000 1.184 661 L HN 0.211 nan 8.230 nan 0.000 0.444 662 M N 2.610 122.265 119.600 0.092 0.000 2.456 662 M HA 0.184 4.663 4.480 -0.000 0.000 0.324 662 M C 0.784 177.188 176.300 0.173 0.000 1.124 662 M CA -0.363 55.024 55.300 0.144 0.000 0.959 662 M CB 1.757 34.355 32.600 -0.003 0.000 1.692 662 M HN 0.547 nan 8.290 nan 0.000 0.444 663 Q N 1.943 121.680 119.800 -0.106 0.000 2.197 663 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 663 Q C 1.376 177.019 176.000 -0.595 0.000 0.984 663 Q CA 2.474 57.878 55.803 -0.665 0.000 0.869 663 Q CB 0.216 28.077 28.738 -1.461 0.000 0.906 663 Q HN 0.771 nan 8.270 nan 0.000 0.426 664 E N -0.614 119.320 120.200 -0.442 0.000 2.338 664 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 664 E C 0.669 177.268 176.600 -0.001 0.000 1.007 664 E CA 1.062 57.391 56.400 -0.119 0.000 0.849 664 E CB -0.032 29.680 29.700 0.021 0.000 0.774 664 E HN 0.393 nan 8.360 nan 0.000 0.506 665 D N 1.136 121.531 120.400 -0.008 0.000 2.348 665 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 665 D C 0.410 176.720 176.300 0.016 0.000 0.970 665 D CA 0.519 54.538 54.000 0.031 0.000 0.889 665 D CB 0.053 40.885 40.800 0.053 0.000 0.912 665 D HN 0.269 nan 8.370 nan 0.000 0.524 666 L N 1.388 122.573 121.223 -0.063 0.000 2.312 666 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 666 L C 0.430 177.293 176.870 -0.011 0.000 1.091 666 L CA -0.736 53.931 54.840 -0.288 0.000 0.846 666 L CB 0.823 42.338 42.059 -0.907 0.000 1.219 666 L HN -0.165 nan 8.230 nan 0.000 0.439 667 A N 2.104 125.002 122.820 0.130 0.000 2.473 667 A HA 0.206 4.526 4.320 -0.000 0.000 0.282 667 A C 1.515 179.316 177.584 0.362 0.000 1.163 667 A CA -0.040 52.133 52.037 0.226 0.000 0.827 667 A CB -0.087 19.023 19.000 0.184 0.000 1.098 667 A HN 0.868 nan 8.150 nan 0.000 0.515 668 T N -0.420 114.312 114.554 0.296 0.000 2.977 668 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 668 T C 0.662 175.407 174.700 0.075 0.000 1.105 668 T CA 1.423 63.635 62.100 0.186 0.000 1.116 668 T CB -0.299 68.581 68.868 0.019 0.000 0.878 668 T HN 0.699 nan 8.240 nan 0.000 0.509 669 D N -0.077 120.382 120.400 0.099 0.000 2.368 669 D HA 0.198 4.838 4.640 -0.000 0.000 0.218 669 D C -0.130 176.213 176.300 0.071 0.000 1.112 669 D CA -0.411 53.621 54.000 0.053 0.000 0.834 669 D CB 0.071 40.900 40.800 0.048 0.000 0.953 669 D HN 0.302 nan 8.370 nan 0.000 0.505 670 D N -0.696 119.784 120.400 0.132 0.000 2.732 670 D HA 0.415 5.055 4.640 -0.000 0.000 0.292 670 D C -0.665 175.747 176.300 0.186 0.000 1.135 670 D CA -0.726 53.357 54.000 0.138 0.000 1.071 670 D CB 2.171 43.063 40.800 0.153 0.000 1.457 670 D HN -0.228 nan 8.370 nan 0.000 0.547 671 V N 1.242 121.263 119.914 0.178 0.000 2.555 671 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 671 V C -0.194 176.073 176.094 0.290 0.000 1.038 671 V CA -0.608 61.822 62.300 0.215 0.000 0.887 671 V CB 1.568 33.458 31.823 0.112 0.000 0.991 671 V HN 0.377 nan 8.190 nan 0.000 0.434 672 M N 4.995 124.850 119.600 0.425 0.000 2.662 672 M HA 0.635 5.115 4.480 -0.000 0.000 0.310 672 M C -1.008 175.517 176.300 0.374 0.000 1.204 672 M CA -0.556 54.967 55.300 0.371 0.000 0.891 672 M CB 2.157 34.982 32.600 0.375 0.000 1.732 672 M HN 0.335 nan 8.290 nan 0.000 0.467 673 L N 2.553 123.968 121.223 0.320 0.000 2.341 673 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 673 L C -0.979 176.106 176.870 0.358 0.000 1.005 673 L CA -0.615 54.415 54.840 0.318 0.000 0.818 673 L CB 2.220 44.384 42.059 0.174 0.000 1.259 673 L HN 0.547 nan 8.230 nan 0.000 0.418 674 L N 3.575 125.046 121.223 0.413 0.000 2.316 674 L HA 0.449 4.788 4.340 -0.000 0.000 0.280 674 L C -1.162 175.898 176.870 0.317 0.000 1.006 674 L CA -0.405 54.628 54.840 0.322 0.000 0.836 674 L CB 1.706 44.001 42.059 0.393 0.000 1.221 674 L HN 0.538 nan 8.230 nan 0.000 0.418 675 D N 2.718 123.255 120.400 0.229 0.000 2.373 675 D HA 0.193 4.832 4.640 -0.000 0.000 0.227 675 D C 0.661 177.014 176.300 0.089 0.000 1.091 675 D CA -0.183 53.962 54.000 0.242 0.000 0.840 675 D CB 1.631 42.716 40.800 0.475 0.000 1.060 675 D HN 0.570 nan 8.370 nan 0.000 0.502 676 T N 1.392 115.964 114.554 0.029 0.000 3.214 676 T HA 0.110 4.460 4.350 -0.000 0.000 0.264 676 T C 1.311 176.072 174.700 0.103 0.000 1.012 676 T CA -0.496 61.529 62.100 -0.125 0.000 0.901 676 T CB -0.607 68.171 68.868 -0.150 0.000 1.070 676 T HN 0.672 nan 8.240 nan 0.000 0.561 677 W N 2.166 123.418 121.300 -0.080 0.000 0.649 677 W HA -0.363 4.297 4.660 -0.000 0.000 0.221 677 W C -0.420 176.039 176.519 -0.099 0.000 1.002 677 W CA 2.182 59.455 57.345 -0.120 0.000 0.879 677 W CB -1.492 27.863 29.460 -0.174 0.000 1.806 677 W HN 0.575 nan 8.180 nan 0.000 0.496 678 D N 1.453 121.788 120.400 -0.108 0.000 2.336 678 D HA 0.008 4.648 4.640 -0.000 0.000 0.229 678 D C 0.747 176.926 176.300 -0.202 0.000 1.061 678 D CA 1.136 54.994 54.000 -0.236 0.000 0.875 678 D CB 0.428 41.196 40.800 -0.052 0.000 0.904 678 D HN 0.374 nan 8.370 nan 0.000 0.525 679 Q N 0.042 119.731 119.800 -0.186 0.000 2.438 679 Q HA 0.345 4.684 4.340 -0.000 0.000 0.272 679 Q C -2.445 173.422 176.000 -0.223 0.000 0.994 679 Q CA -0.660 54.994 55.803 -0.248 0.000 0.887 679 Q CB 2.257 30.796 28.738 -0.332 0.000 1.432 679 Q HN -0.091 nan 8.270 nan 0.000 0.392 680 V N 4.097 123.884 119.914 -0.211 0.000 2.409 680 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 680 V C -0.939 175.120 176.094 -0.057 0.000 1.020 680 V CA -0.435 61.840 62.300 -0.042 0.000 0.848 680 V CB 1.091 32.947 31.823 0.054 0.000 0.990 680 V HN 0.641 nan 8.190 nan 0.000 0.430 681 F N 3.518 123.607 119.950 0.232 0.000 2.399 681 F HA 0.539 5.066 4.527 -0.000 0.000 0.334 681 F C 0.315 176.280 175.800 0.275 0.000 1.097 681 F CA -0.666 57.510 58.000 0.293 0.000 1.076 681 F CB 1.731 41.052 39.000 0.535 0.000 1.162 681 F HN 0.147 nan 8.300 nan 0.000 0.495 682 V N 3.344 123.490 119.914 0.388 0.000 2.293 682 V HA 0.080 4.200 4.120 -0.000 0.000 0.275 682 V C -0.920 175.344 176.094 0.282 0.000 1.021 682 V CA -0.864 61.605 62.300 0.281 0.000 0.815 682 V CB 0.476 32.389 31.823 0.149 0.000 1.025 682 V HN 0.744 nan 8.190 nan 0.000 0.448 683 W N 5.948 127.338 121.300 0.150 0.000 2.335 683 W HA 0.570 5.229 4.660 -0.000 0.000 0.306 683 W C -0.468 176.070 176.519 0.031 0.000 1.216 683 W CA -0.398 56.968 57.345 0.035 0.000 1.237 683 W CB 1.263 30.797 29.460 0.124 0.000 1.243 683 W HN 0.349 nan 8.180 nan 0.000 0.493 684 V N 8.014 127.568 119.914 -0.600 0.000 2.328 684 V HA 0.424 4.543 4.120 -0.000 0.000 0.278 684 V C 0.960 176.457 176.094 -0.995 0.000 1.021 684 V CA -0.776 61.192 62.300 -0.553 0.000 0.838 684 V CB 0.375 31.989 31.823 -0.347 0.000 0.999 684 V HN 0.748 nan 8.190 nan 0.000 0.447 685 G N 2.903 111.262 108.800 -0.735 0.000 2.491 685 G HA2 0.147 4.107 3.960 -0.000 0.000 0.238 685 G HA3 0.147 4.107 3.960 -0.000 0.000 0.238 685 G C 0.769 175.420 174.900 -0.415 0.000 1.277 685 G CA -0.247 44.459 45.100 -0.655 0.000 0.851 685 G HN 0.794 nan 8.290 nan 0.000 0.573 686 K N 0.100 120.272 120.400 -0.379 0.000 2.152 686 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 686 K C 0.582 177.096 176.600 -0.144 0.000 1.048 686 K CA 1.551 57.696 56.287 -0.236 0.000 0.933 686 K CB 0.141 32.513 32.500 -0.214 0.000 0.721 686 K HN 0.467 nan 8.250 nan 0.000 0.447 687 D N 0.595 120.926 120.400 -0.116 0.000 2.424 687 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 687 D C -0.281 175.992 176.300 -0.045 0.000 1.150 687 D CA 0.067 54.030 54.000 -0.063 0.000 0.831 687 D CB 0.658 41.437 40.800 -0.035 0.000 0.981 687 D HN 0.168 nan 8.370 nan 0.000 0.500 688 S N 0.280 115.941 115.700 -0.065 0.000 2.565 688 S HA 0.244 4.714 4.470 -0.000 0.000 0.274 688 S C 0.507 175.083 174.600 -0.040 0.000 1.309 688 S CA -0.821 57.357 58.200 -0.037 0.000 1.043 688 S CB 1.982 65.158 63.200 -0.041 0.000 0.939 688 S HN -0.108 nan 8.310 nan 0.000 0.504 689 Q N 1.398 121.185 119.800 -0.021 0.000 2.354 689 Q HA 0.203 4.542 4.340 -0.000 0.000 0.244 689 Q C 1.159 177.144 176.000 -0.025 0.000 0.969 689 Q CA -0.463 55.327 55.803 -0.020 0.000 0.885 689 Q CB 0.523 29.255 28.738 -0.009 0.000 1.241 689 Q HN 0.770 nan 8.270 nan 0.000 0.461 690 E N 1.852 122.036 120.200 -0.027 0.000 2.097 690 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 690 E C 1.404 177.992 176.600 -0.020 0.000 1.000 690 E CA 1.524 57.907 56.400 -0.029 0.000 0.804 690 E CB 0.282 29.965 29.700 -0.028 0.000 0.740 690 E HN 0.527 nan 8.360 nan 0.000 0.454 691 E N 0.624 120.816 120.200 -0.012 0.000 2.209 691 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 691 E C 1.901 178.501 176.600 0.000 0.000 0.993 691 E CA 0.994 57.391 56.400 -0.006 0.000 0.819 691 E CB -0.290 29.409 29.700 -0.002 0.000 0.745 691 E HN 0.417 nan 8.360 nan 0.000 0.477 692 E N 0.629 120.830 120.200 0.002 0.000 2.150 692 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 692 E C 1.914 178.522 176.600 0.013 0.000 0.985 692 E CA 0.914 57.322 56.400 0.013 0.000 0.814 692 E CB -0.049 29.662 29.700 0.019 0.000 0.752 692 E HN 0.180 nan 8.360 nan 0.000 0.466 693 K N 0.468 120.867 120.400 -0.002 0.000 2.062 693 K HA -0.100 4.219 4.320 -0.000 0.000 0.205 693 K C 2.071 178.672 176.600 0.002 0.000 1.051 693 K CA 1.484 57.769 56.287 -0.004 0.000 0.941 693 K CB 0.073 32.556 32.500 -0.027 0.000 0.719 693 K HN -0.014 nan 8.250 nan 0.000 0.440 694 T N 1.738 116.290 114.554 -0.003 0.000 2.652 694 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 694 T C 1.495 176.198 174.700 0.005 0.000 1.039 694 T CA 1.464 63.563 62.100 -0.002 0.000 1.153 694 T CB -0.224 68.641 68.868 -0.004 0.000 0.863 694 T HN 0.296 nan 8.240 nan 0.000 0.428 695 E N 1.567 121.772 120.200 0.008 0.000 2.038 695 E HA -0.115 4.234 4.350 -0.000 0.000 0.195 695 E C 2.631 179.240 176.600 0.015 0.000 1.000 695 E CA 1.390 57.797 56.400 0.011 0.000 0.803 695 E CB -0.904 28.804 29.700 0.014 0.000 0.750 695 E HN 0.518 nan 8.360 nan 0.000 0.448 696 A N 1.424 124.257 122.820 0.022 0.000 1.917 696 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 696 A C 2.471 180.070 177.584 0.026 0.000 1.182 696 A CA 1.508 53.563 52.037 0.030 0.000 0.633 696 A CB -0.857 18.175 19.000 0.053 0.000 0.819 696 A HN 0.197 nan 8.150 nan 0.000 0.448 697 L N -0.932 120.305 121.223 0.022 0.000 2.046 697 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 697 L C 2.847 179.726 176.870 0.014 0.000 1.077 697 L CA 1.800 56.651 54.840 0.019 0.000 0.747 697 L CB -0.868 41.197 42.059 0.011 0.000 0.896 697 L HN 0.381 nan 8.230 nan 0.000 0.432 698 T N -1.009 113.552 114.554 0.010 0.000 2.708 698 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 698 T C 2.125 176.833 174.700 0.013 0.000 1.037 698 T CA 1.713 63.819 62.100 0.009 0.000 1.146 698 T CB -0.178 68.694 68.868 0.006 0.000 0.865 698 T HN 0.277 nan 8.240 nan 0.000 0.435 699 S N 1.501 117.208 115.700 0.012 0.000 2.359 699 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 699 S C 2.606 177.224 174.600 0.030 0.000 1.035 699 S CA 1.027 59.234 58.200 0.011 0.000 1.018 699 S CB -0.700 62.493 63.200 -0.012 0.000 0.876 699 S HN 0.603 nan 8.310 nan 0.000 0.448 700 A N 2.069 124.903 122.820 0.024 0.000 1.873 700 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 700 A C 2.036 179.670 177.584 0.082 0.000 1.193 700 A CA 2.131 54.200 52.037 0.054 0.000 0.629 700 A CB -0.726 18.300 19.000 0.043 0.000 0.826 700 A HN 0.524 nan 8.150 nan 0.000 0.447 701 K N -0.417 120.006 120.400 0.038 0.000 2.020 701 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 701 K C 2.336 178.947 176.600 0.018 0.000 1.050 701 K CA 1.981 58.278 56.287 0.016 0.000 0.929 701 K CB -0.267 32.235 32.500 0.004 0.000 0.714 701 K HN 0.440 nan 8.250 nan 0.000 0.443 702 R N -0.592 119.926 120.500 0.031 0.000 2.081 702 R HA -0.202 4.137 4.340 -0.000 0.000 0.235 702 R C 2.413 178.737 176.300 0.040 0.000 1.131 702 R CA 1.670 57.785 56.100 0.025 0.000 0.960 702 R CB -0.591 29.724 30.300 0.026 0.000 0.856 702 R HN 0.380 nan 8.270 nan 0.000 0.436 703 Y N 1.125 121.384 120.300 -0.070 0.000 2.151 703 Y HA -0.201 4.348 4.550 -0.000 0.000 0.284 703 Y C 1.770 177.626 175.900 -0.074 0.000 1.166 703 Y CA 1.931 59.976 58.100 -0.092 0.000 1.163 703 Y CB -0.171 38.207 38.460 -0.137 0.000 0.974 703 Y HN 0.073 nan 8.280 nan 0.000 0.511 704 I N 0.072 120.613 120.570 -0.047 0.000 2.614 704 I HA -0.202 3.967 4.170 -0.000 0.000 0.258 704 I C 1.526 177.546 176.117 -0.163 0.000 1.189 704 I CA 1.438 62.639 61.300 -0.164 0.000 1.462 704 I CB -0.294 37.652 38.000 -0.091 0.000 1.092 704 I HN 0.335 nan 8.210 nan 0.000 0.442 705 E N -0.439 119.698 120.200 -0.105 0.000 2.476 705 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 705 E C 1.756 178.309 176.600 -0.079 0.000 1.021 705 E CA 0.202 56.552 56.400 -0.083 0.000 0.907 705 E CB 0.350 30.019 29.700 -0.051 0.000 0.974 705 E HN 0.319 nan 8.360 nan 0.000 0.489 706 T N 0.561 115.054 114.554 -0.101 0.000 2.732 706 T HA -0.079 4.270 4.350 -0.000 0.000 0.261 706 T C 0.032 174.679 174.700 -0.087 0.000 1.040 706 T CA 1.006 63.057 62.100 -0.082 0.000 1.145 706 T CB -0.114 68.704 68.868 -0.084 0.000 0.866 706 T HN 0.143 nan 8.240 nan 0.000 0.427 711 R N -0.531 119.971 120.500 0.003 0.000 3.173 711 R HA 0.580 4.919 4.340 -0.000 0.000 0.225 711 R C -1.031 175.184 176.300 -0.142 0.000 1.587 711 R CA -0.600 55.415 56.100 -0.142 0.000 1.033 711 R CB 0.554 30.532 30.300 -0.536 0.000 1.804 711 R HN 0.430 nan 8.270 nan 0.000 0.526 712 D N -0.167 120.106 120.400 -0.212 0.000 2.192 712 D HA 0.186 4.825 4.640 -0.000 0.000 0.246 712 D C 0.254 176.463 176.300 -0.151 0.000 1.042 712 D CA -0.525 53.387 54.000 -0.147 0.000 0.847 712 D CB 1.588 42.308 40.800 -0.133 0.000 1.186 712 D HN 0.344 nan 8.370 nan 0.000 0.461 713 R N 1.970 122.408 120.500 -0.103 0.000 2.339 713 R HA -0.011 4.329 4.340 -0.000 0.000 0.199 713 R C 0.939 177.188 176.300 -0.085 0.000 1.018 713 R CA 0.173 56.219 56.100 -0.090 0.000 1.036 713 R CB -0.059 30.203 30.300 -0.063 0.000 0.899 713 R HN 0.235 nan 8.270 nan 0.000 0.473 714 R N 0.913 121.357 120.500 -0.094 0.000 2.694 714 R HA 0.124 4.463 4.340 -0.000 0.000 0.334 714 R C -0.799 175.435 176.300 -0.111 0.000 1.143 714 R CA 0.002 56.052 56.100 -0.083 0.000 1.073 714 R CB -0.240 30.021 30.300 -0.066 0.000 1.366 714 R HN -0.181 nan 8.270 nan 0.000 0.577 715 T N 3.813 118.281 114.554 -0.143 0.000 2.738 715 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 715 T C -2.460 172.157 174.700 -0.138 0.000 0.913 715 T CA -0.989 61.001 62.100 -0.183 0.000 1.103 715 T CB 1.205 69.925 68.868 -0.247 0.000 0.880 715 T HN 0.147 nan 8.240 nan 0.000 0.526 716 P HA 0.221 nan 4.420 nan 0.000 0.268 716 P C -0.544 176.681 177.300 -0.126 0.000 1.205 716 P CA -0.142 62.890 63.100 -0.113 0.000 0.771 716 P CB 0.425 32.056 31.700 -0.116 0.000 0.858 717 I N 2.463 122.983 120.570 -0.083 0.000 2.405 717 I HA 0.168 4.338 4.170 -0.000 0.000 0.280 717 I C -0.076 176.022 176.117 -0.031 0.000 1.027 717 I CA -0.171 61.097 61.300 -0.053 0.000 1.161 717 I CB 1.059 39.050 38.000 -0.016 0.000 1.300 717 I HN 0.160 nan 8.210 nan 0.000 0.463 718 T N 5.545 120.074 114.554 -0.042 0.000 2.744 718 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 718 T C 0.127 174.927 174.700 0.167 0.000 0.957 718 T CA -0.404 61.727 62.100 0.051 0.000 1.002 718 T CB 1.490 70.377 68.868 0.032 0.000 0.919 718 T HN 0.094 nan 8.240 nan 0.000 0.468 719 V N 5.136 125.113 119.914 0.104 0.000 2.498 719 V HA 0.500 4.620 4.120 -0.000 0.000 0.279 719 V C 0.344 176.471 176.094 0.054 0.000 1.048 719 V CA -0.468 61.878 62.300 0.076 0.000 0.967 719 V CB 0.957 32.788 31.823 0.013 0.000 0.988 719 V HN 0.779 nan 8.190 nan 0.000 0.473 720 V N 2.757 122.670 119.914 -0.000 0.000 2.876 720 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 720 V C -0.757 175.174 176.094 -0.273 0.000 1.085 720 V CA -1.082 61.155 62.300 -0.105 0.000 0.945 720 V CB 2.323 34.032 31.823 -0.190 0.000 1.017 720 V HN 0.657 nan 8.190 nan 0.000 0.428 721 K N 2.258 122.513 120.400 -0.242 0.000 2.156 721 K HA 0.426 4.745 4.320 -0.000 0.000 0.254 721 K C -0.318 176.081 176.600 -0.335 0.000 0.950 721 K CA -0.571 55.508 56.287 -0.347 0.000 0.849 721 K CB 1.963 34.360 32.500 -0.173 0.000 1.100 721 K HN 1.025 nan 8.250 nan 0.000 0.434 722 Q N 0.276 119.674 119.800 -0.670 0.000 2.283 722 Q HA 0.042 4.382 4.340 -0.000 0.000 0.301 722 Q C 0.602 176.569 176.000 -0.055 0.000 1.063 722 Q CA 1.691 57.219 55.803 -0.458 0.000 0.952 722 Q CB -0.026 28.252 28.738 -0.767 0.000 1.166 722 Q HN 0.853 nan 8.270 nan 0.000 0.381 723 G N 3.500 112.398 108.800 0.163 0.000 2.205 723 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 723 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 723 G C 0.043 174.719 174.900 -0.373 0.000 0.980 723 G CA 0.267 45.369 45.100 0.003 0.000 0.632 723 G HN 0.646 nan 8.290 nan 0.000 0.533 724 F N 1.458 121.472 119.950 0.107 0.000 2.835 724 F HA 0.455 4.982 4.527 -0.000 0.000 0.342 724 F C 0.474 176.284 175.800 0.017 0.000 1.202 724 F CA -0.767 57.262 58.000 0.049 0.000 1.240 724 F CB 0.692 39.682 39.000 -0.015 0.000 1.005 724 F HN -0.008 nan 8.300 nan 0.000 0.507 725 E N 3.102 123.393 120.200 0.151 0.000 2.373 725 E HA 0.159 4.508 4.350 -0.000 0.000 0.267 725 E C -2.138 174.463 176.600 0.002 0.000 1.032 725 E CA -1.505 54.896 56.400 0.002 0.000 0.889 725 E CB 0.078 29.756 29.700 -0.037 0.000 0.984 725 E HN 0.033 nan 8.360 nan 0.000 0.425 726 P HA 0.166 nan 4.420 nan 0.000 0.281 726 P C -2.287 175.022 177.300 0.015 0.000 1.249 726 P CA -1.806 61.319 63.100 0.041 0.000 0.810 726 P CB 1.147 32.909 31.700 0.104 0.000 1.008 727 P HA -0.192 nan 4.420 nan 0.000 0.217 727 P C 1.723 179.027 177.300 0.005 0.000 1.148 727 P CA 1.922 65.005 63.100 -0.028 0.000 0.828 727 P CB -0.284 31.403 31.700 -0.022 0.000 0.783 728 S N -2.337 113.420 115.700 0.096 0.000 2.469 728 S HA -0.148 4.321 4.470 -0.000 0.000 0.238 728 S C 1.705 176.431 174.600 0.210 0.000 0.998 728 S CA 0.608 58.933 58.200 0.207 0.000 0.957 728 S CB -1.386 62.041 63.200 0.379 0.000 0.764 728 S HN 0.158 nan 8.310 nan 0.000 0.514 729 F N 1.650 121.476 119.950 -0.206 0.000 2.343 729 F HA 0.263 4.790 4.527 -0.000 0.000 0.286 729 F C 2.013 177.741 175.800 -0.119 0.000 1.057 729 F CA 0.381 58.119 58.000 -0.436 0.000 1.365 729 F CB -0.096 38.465 39.000 -0.733 0.000 1.114 729 F HN 0.034 nan 8.300 nan 0.000 0.545 730 V N 1.007 120.861 119.914 -0.100 0.000 2.594 730 V HA -0.216 3.903 4.120 -0.000 0.000 0.253 730 V C 2.723 178.713 176.094 -0.172 0.000 1.069 730 V CA 1.824 63.862 62.300 -0.437 0.000 1.082 730 V CB -1.747 29.609 31.823 -0.778 0.000 0.680 730 V HN 0.589 nan 8.190 nan 0.000 0.469 731 G N -1.031 107.661 108.800 -0.179 0.000 2.462 731 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 731 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 731 G C 1.198 175.887 174.900 -0.351 0.000 1.121 731 G CA 0.449 45.402 45.100 -0.245 0.000 0.758 731 G HN 0.667 nan 8.290 nan 0.000 0.559 732 W N -0.489 120.786 121.300 -0.041 0.000 2.825 732 W HA 0.383 5.043 4.660 -0.000 0.000 0.243 732 W C 0.119 176.428 176.519 -0.349 0.000 1.293 732 W CA -0.992 56.234 57.345 -0.199 0.000 1.403 732 W CB -0.055 29.198 29.460 -0.345 0.000 1.134 732 W HN -0.100 nan 8.180 nan 0.000 0.666 733 F N 0.557 120.507 119.950 -0.001 0.000 2.397 733 F HA 0.294 4.821 4.527 -0.000 0.000 0.331 733 F C 0.243 176.083 175.800 0.068 0.000 1.090 733 F CA -1.350 56.686 58.000 0.061 0.000 1.065 733 F CB 0.603 39.719 39.000 0.193 0.000 1.184 733 F HN -0.452 nan 8.300 nan 0.000 0.499 734 L N 3.335 124.666 121.223 0.180 0.000 2.334 734 L HA 0.514 4.853 4.340 -0.000 0.000 0.286 734 L C 0.327 177.280 176.870 0.137 0.000 1.108 734 L CA -0.292 54.615 54.840 0.112 0.000 0.875 734 L CB -0.416 41.668 42.059 0.043 0.000 1.246 734 L HN 0.742 nan 8.230 nan 0.000 0.439 735 G N 4.186 113.082 108.800 0.162 0.000 2.540 735 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 735 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 735 G C -0.336 174.665 174.900 0.168 0.000 0.993 735 G CA 0.096 45.286 45.100 0.150 0.000 1.327 735 G HN 0.747 nan 8.290 nan 0.000 0.485 736 W N 2.722 124.010 121.300 -0.019 0.000 2.251 736 W HA 0.523 5.183 4.660 -0.000 0.000 0.329 736 W C -0.503 175.954 176.519 -0.104 0.000 1.234 736 W CA 0.043 57.324 57.345 -0.107 0.000 1.228 736 W CB 1.494 30.907 29.460 -0.078 0.000 1.135 736 W HN 0.469 nan 8.180 nan 0.000 0.576 737 D N 3.465 123.590 120.400 -0.458 0.000 2.440 737 D HA 0.086 4.726 4.640 -0.000 0.000 0.239 737 D C 0.550 176.666 176.300 -0.306 0.000 1.084 737 D CA -0.269 53.583 54.000 -0.247 0.000 0.843 737 D CB 0.976 41.667 40.800 -0.183 0.000 1.097 737 D HN 0.245 nan 8.370 nan 0.000 0.531 738 D N 2.223 122.622 120.400 -0.002 0.000 2.351 738 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 738 D C 0.260 176.564 176.300 0.007 0.000 0.968 738 D CA 0.837 54.888 54.000 0.085 0.000 0.899 738 D CB 0.443 41.322 40.800 0.133 0.000 0.907 738 D HN 0.534 nan 8.370 nan 0.000 0.514 739 D N -1.148 119.218 120.400 -0.058 0.000 2.433 739 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 739 D C 1.568 177.802 176.300 -0.110 0.000 1.114 739 D CA -0.284 53.688 54.000 -0.046 0.000 0.837 739 D CB -0.078 40.698 40.800 -0.040 0.000 0.984 739 D HN 0.208 nan 8.370 nan 0.000 0.505 740 Y N 0.837 120.887 120.300 -0.416 0.000 2.181 740 Y HA -0.282 4.267 4.550 -0.000 0.000 0.279 740 Y C 0.601 176.224 175.900 -0.463 0.000 1.228 740 Y CA 1.613 59.343 58.100 -0.618 0.000 1.164 740 Y CB 0.155 37.889 38.460 -1.210 0.000 0.959 740 Y HN -0.044 nan 8.280 nan 0.000 0.521 741 W N 0.000 121.285 121.300 -0.025 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.317 57.345 -0.046 0.000 1.226 741 W CB 0.000 29.497 29.460 0.062 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535