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 3hvb_1_A DATA FIRST_RESID 437 DATA SEQUENCE AAQRGDVIAI LQQALETNSF RLLFQPVISL RGDSHENYEV LLRLLNPQGQ DATA SEQUENCE EVPPAEFLHA AKEAGLAEKI DRWVILNSIK LLAEHRAKGH QTKLFVHLSS DATA SEQUENCE ASLQDPGLLP WLGVALKAAR LPPESLVFQI SEADATSYLK QAKQLTQGLA DATA SEQUENCE TLHCQAAISQ FGCSLNPFNA LKHLTVQFIK IDGSFVQDLN QVENQEILKG DATA SEQUENCE LIAELHEQQK LSIVPFVESA SVLATLWQAG ATYIQGYYLQ GPSQAMDYDF DATA SEQUENCE S 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 437 A HA 0.000 nan 4.320 nan 0.000 0.244 437 A C 0.000 177.583 177.584 -0.001 0.000 1.274 437 A CA 0.000 52.037 52.037 0.000 0.000 0.836 437 A CB 0.000 19.000 19.000 0.001 0.000 0.831 438 A N 1.124 123.943 122.820 -0.001 0.000 2.330 438 A HA 0.823 5.144 4.320 0.002 0.000 0.329 438 A C -0.627 176.957 177.584 -0.001 0.000 1.135 438 A CA -0.583 51.454 52.037 -0.001 0.000 0.817 438 A CB 1.030 20.030 19.000 -0.001 0.000 1.269 438 A HN 0.731 nan 8.150 nan 0.000 0.469 439 Q N 1.073 120.874 119.800 0.000 0.000 2.271 439 Q HA 0.532 4.873 4.340 0.002 0.000 0.258 439 Q C -0.517 175.484 176.000 0.001 0.000 0.936 439 Q CA -0.079 55.724 55.803 0.000 0.000 0.909 439 Q CB 1.946 30.685 28.738 0.003 0.000 1.253 439 Q HN 0.731 nan 8.270 nan 0.000 0.440 440 R N 0.035 120.535 120.500 -0.000 0.000 2.663 440 R HA 0.746 5.087 4.340 0.002 0.000 0.267 440 R C -1.284 175.015 176.300 -0.001 0.000 1.038 440 R CA -0.368 55.732 56.100 0.001 0.000 0.886 440 R CB 1.960 32.259 30.300 -0.001 0.000 1.249 440 R HN 0.815 nan 8.270 nan 0.000 0.463 441 G N 1.352 110.153 108.800 0.001 0.000 2.377 441 G HA2 0.079 4.040 3.960 0.002 0.000 0.297 441 G HA3 0.079 4.040 3.960 0.002 0.000 0.297 441 G C -1.973 172.929 174.900 0.003 0.000 1.547 441 G CA -0.659 44.440 45.100 -0.002 0.000 0.833 441 G HN 0.466 nan 8.290 nan 0.000 0.583 442 D N 1.290 121.689 120.400 -0.002 0.000 2.453 442 D HA 0.227 4.868 4.640 0.002 0.000 0.223 442 D C 1.686 177.990 176.300 0.006 0.000 1.183 442 D CA -0.326 53.676 54.000 0.004 0.000 0.933 442 D CB 1.155 41.954 40.800 -0.002 0.000 1.038 442 D HN 0.057 nan 8.370 nan 0.000 0.513 443 V N 4.965 124.895 119.914 0.025 0.000 2.392 443 V HA -0.245 3.877 4.120 0.002 0.000 0.249 443 V C 2.458 178.575 176.094 0.038 0.000 1.059 443 V CA 1.140 63.465 62.300 0.042 0.000 1.051 443 V CB -0.366 31.515 31.823 0.096 0.000 0.658 443 V HN 0.661 nan 8.190 nan 0.000 0.455 444 I N 0.215 120.806 120.570 0.035 0.000 2.226 444 I HA -0.226 3.945 4.170 0.002 0.000 0.245 444 I C 2.692 178.813 176.117 0.007 0.000 1.100 444 I CA 1.491 62.811 61.300 0.032 0.000 1.374 444 I CB -0.824 37.192 38.000 0.027 0.000 1.057 444 I HN 0.337 nan 8.210 nan 0.000 0.413 445 A N 1.996 124.812 122.820 -0.007 0.000 1.835 445 A HA -0.197 4.124 4.320 0.002 0.000 0.215 445 A C 2.255 179.808 177.584 -0.051 0.000 1.199 445 A CA 1.594 53.616 52.037 -0.026 0.000 0.615 445 A CB -1.005 17.979 19.000 -0.026 0.000 0.838 445 A HN 0.360 nan 8.150 nan 0.000 0.444 446 I N -0.335 120.200 120.570 -0.058 0.000 2.290 446 I HA -0.338 3.833 4.170 0.002 0.000 0.253 446 I C 2.393 178.419 176.117 -0.152 0.000 1.112 446 I CA 1.397 62.635 61.300 -0.103 0.000 1.377 446 I CB -0.598 37.346 38.000 -0.093 0.000 1.060 446 I HN 0.321 nan 8.210 nan 0.000 0.428 447 L N -0.083 121.089 121.223 -0.086 0.000 2.072 447 L HA -0.187 4.154 4.340 0.002 0.000 0.205 447 L C 2.591 179.401 176.870 -0.099 0.000 1.079 447 L CA 1.297 56.101 54.840 -0.061 0.000 0.752 447 L CB -0.385 41.716 42.059 0.070 0.000 0.906 447 L HN 0.272 nan 8.230 nan 0.000 0.436 448 Q N -0.740 119.020 119.800 -0.068 0.000 2.364 448 Q HA -0.242 4.099 4.340 0.002 0.000 0.207 448 Q C 1.718 177.649 176.000 -0.115 0.000 0.970 448 Q CA 0.953 56.715 55.803 -0.067 0.000 0.888 448 Q CB 0.080 28.795 28.738 -0.039 0.000 0.951 448 Q HN 0.317 nan 8.270 nan 0.000 0.469 449 Q N -0.902 118.804 119.800 -0.156 0.000 2.282 449 Q HA 0.190 4.531 4.340 0.002 0.000 0.206 449 Q C 1.034 176.856 176.000 -0.297 0.000 0.878 449 Q CA 0.509 56.205 55.803 -0.178 0.000 0.944 449 Q CB 0.472 29.128 28.738 -0.138 0.000 1.100 449 Q HN 0.266 nan 8.270 nan 0.000 0.509 450 A N -0.530 122.013 122.820 -0.461 0.000 2.085 450 A HA 0.208 4.530 4.320 0.002 0.000 0.208 450 A C 1.437 178.427 177.584 -0.990 0.000 1.191 450 A CA -0.022 51.487 52.037 -0.879 0.000 0.799 450 A CB -0.052 18.117 19.000 -1.385 0.000 0.877 450 A HN 0.382 nan 8.150 nan 0.000 0.473 451 L N 0.339 121.214 121.223 -0.580 0.000 2.622 451 L HA -0.062 4.279 4.340 0.002 0.000 0.233 451 L C 2.070 178.865 176.870 -0.126 0.000 1.156 451 L CA 1.111 55.774 54.840 -0.295 0.000 0.866 451 L CB 0.127 42.154 42.059 -0.054 0.000 0.980 451 L HN 0.582 nan 8.230 nan 0.000 0.448 452 E N -2.964 117.146 120.200 -0.150 0.000 2.564 452 E HA 0.000 4.351 4.350 0.002 0.000 0.203 452 E C 1.726 178.299 176.600 -0.045 0.000 0.867 452 E CA 1.061 57.435 56.400 -0.043 0.000 1.250 452 E CB -0.730 28.946 29.700 -0.039 0.000 1.215 452 E HN 0.212 nan 8.360 nan 0.000 0.566 453 T N 0.988 115.474 114.554 -0.113 0.000 3.051 453 T HA -0.034 4.317 4.350 0.002 0.000 0.269 453 T C 0.457 175.108 174.700 -0.083 0.000 1.127 453 T CA 0.707 62.751 62.100 -0.094 0.000 1.107 453 T CB -0.767 68.024 68.868 -0.128 0.000 0.898 453 T HN 0.356 nan 8.240 nan 0.000 0.517 454 N N 0.642 119.262 118.700 -0.134 0.000 2.727 454 N HA -0.227 4.514 4.740 0.002 0.000 0.249 454 N C 1.101 176.526 175.510 -0.142 0.000 1.048 454 N CA 0.365 53.382 53.050 -0.056 0.000 0.714 454 N CB -1.080 37.602 38.487 0.325 0.000 0.959 454 N HN 0.507 nan 8.380 nan 0.000 0.544 455 S N -0.199 115.274 115.700 -0.378 0.000 2.419 455 S HA -0.098 4.373 4.470 0.002 0.000 0.235 455 S C 0.611 175.054 174.600 -0.261 0.000 1.019 455 S CA 0.418 58.434 58.200 -0.307 0.000 0.982 455 S CB -0.098 62.880 63.200 -0.369 0.000 0.789 455 S HN 0.339 nan 8.310 nan 0.000 0.490 456 F N 2.677 122.410 119.950 -0.362 0.000 2.537 456 F HA 0.108 4.635 4.527 0.001 0.000 0.402 456 F C 1.236 177.001 175.800 -0.058 0.000 1.005 456 F CA 0.372 58.130 58.000 -0.403 0.000 1.203 456 F CB -0.017 38.331 39.000 -1.087 0.000 0.955 456 F HN 0.122 nan 8.300 nan 0.000 0.547 457 R N 3.738 124.333 120.500 0.158 0.000 2.215 457 R HA 0.363 4.704 4.340 0.002 0.000 0.336 457 R C -1.160 175.200 176.300 0.101 0.000 0.996 457 R CA -1.118 55.059 56.100 0.130 0.000 0.847 457 R CB 0.710 31.044 30.300 0.057 0.000 1.127 457 R HN 0.421 nan 8.270 nan 0.000 0.465 458 L N 5.608 126.896 121.223 0.108 0.000 2.313 458 L HA 0.309 4.650 4.340 0.002 0.000 0.282 458 L C -0.259 176.416 176.870 -0.326 0.000 1.092 458 L CA 0.272 55.054 54.840 -0.097 0.000 0.831 458 L CB 0.944 42.955 42.059 -0.081 0.000 1.159 458 L HN 0.510 nan 8.230 nan 0.000 0.442 459 L N 3.921 124.876 121.223 -0.447 0.000 2.376 459 L HA 0.571 4.912 4.340 0.002 0.000 0.267 459 L C -1.087 175.244 176.870 -0.897 0.000 1.035 459 L CA -0.788 53.796 54.840 -0.426 0.000 0.800 459 L CB 1.369 43.339 42.059 -0.148 0.000 1.290 459 L HN 0.373 nan 8.230 nan 0.000 0.462 460 F N -0.081 119.832 119.950 -0.061 0.000 2.588 460 F HA 0.394 4.922 4.527 0.002 0.000 0.314 460 F C -0.276 175.542 175.800 0.031 0.000 1.134 460 F CA -0.548 57.403 58.000 -0.082 0.000 0.961 460 F CB 1.846 40.645 39.000 -0.335 0.000 1.239 460 F HN 0.277 nan 8.300 nan 0.000 0.448 461 Q N 4.677 124.643 119.800 0.277 0.000 2.310 461 Q HA 0.552 4.893 4.340 0.002 0.000 0.270 461 Q C -2.944 173.192 176.000 0.227 0.000 1.025 461 Q CA -2.238 53.677 55.803 0.187 0.000 0.772 461 Q CB 2.904 31.681 28.738 0.065 0.000 1.253 461 Q HN 0.194 nan 8.270 nan 0.000 0.450 462 P HA 0.116 nan 4.420 nan 0.000 0.284 462 P C -1.154 176.083 177.300 -0.105 0.000 1.253 462 P CA -0.386 62.685 63.100 -0.048 0.000 0.800 462 P CB 1.130 32.534 31.700 -0.494 0.000 0.961 463 V N 5.160 125.038 119.914 -0.061 0.000 2.334 463 V HA 0.148 4.269 4.120 0.002 0.000 0.267 463 V C 0.516 176.702 176.094 0.153 0.000 1.040 463 V CA -0.425 61.836 62.300 -0.064 0.000 0.866 463 V CB 0.279 31.926 31.823 -0.293 0.000 1.019 463 V HN 0.402 nan 8.190 nan 0.000 0.468 464 I N 4.159 124.830 120.570 0.169 0.000 2.496 464 I HA 0.150 4.321 4.170 0.002 0.000 0.285 464 I C 0.859 177.162 176.117 0.310 0.000 1.080 464 I CA 0.858 62.325 61.300 0.277 0.000 1.404 464 I CB 1.507 39.618 38.000 0.185 0.000 1.403 464 I HN 0.602 nan 8.210 nan 0.000 0.539 465 S N 5.749 121.609 115.700 0.268 0.000 2.523 465 S HA 0.388 4.859 4.470 0.002 0.000 0.275 465 S C 0.964 175.546 174.600 -0.030 0.000 1.281 465 S CA -0.458 57.718 58.200 -0.040 0.000 1.050 465 S CB 0.332 63.493 63.200 -0.064 0.000 0.937 465 S HN 0.579 nan 8.310 nan 0.000 0.492 466 L N 4.207 125.349 121.223 -0.135 0.000 2.537 466 L HA 0.370 4.711 4.340 0.002 0.000 0.224 466 L C 1.387 178.229 176.870 -0.047 0.000 1.065 466 L CA 0.320 55.167 54.840 0.013 0.000 0.860 466 L CB 0.049 42.137 42.059 0.048 0.000 1.086 466 L HN 0.652 nan 8.230 nan 0.000 0.482 467 R N -1.431 118.938 120.500 -0.218 0.000 2.433 467 R HA 0.188 4.529 4.340 0.002 0.000 0.322 467 R C 0.569 176.721 176.300 -0.247 0.000 0.808 467 R CA 0.107 56.094 56.100 -0.188 0.000 1.046 467 R CB 0.796 30.971 30.300 -0.209 0.000 1.740 467 R HN 0.158 nan 8.270 nan 0.000 0.490 468 G N 0.741 109.278 108.800 -0.439 0.000 2.714 468 G HA2 0.144 4.105 3.960 0.002 0.000 0.197 468 G HA3 0.144 4.105 3.960 0.002 0.000 0.197 468 G C -0.289 174.575 174.900 -0.059 0.000 1.449 468 G CA -0.256 44.654 45.100 -0.318 0.000 1.065 468 G HN 0.182 nan 8.290 nan 0.000 0.575 469 D N -1.501 118.984 120.400 0.143 0.000 2.372 469 D HA 0.196 4.837 4.640 0.002 0.000 0.243 469 D C 0.956 177.343 176.300 0.145 0.000 1.297 469 D CA 0.331 54.448 54.000 0.195 0.000 0.958 469 D CB 0.704 41.740 40.800 0.393 0.000 1.114 469 D HN 0.365 nan 8.370 nan 0.000 0.496 470 S N -2.434 113.329 115.700 0.104 0.000 2.601 470 S HA 0.110 4.581 4.470 0.002 0.000 0.244 470 S C 0.036 174.643 174.600 0.012 0.000 1.001 470 S CA -0.611 57.625 58.200 0.061 0.000 0.984 470 S CB -0.993 62.225 63.200 0.030 0.000 0.842 470 S HN 0.472 nan 8.310 nan 0.000 0.474 471 H N 2.529 121.596 119.070 -0.004 0.000 2.964 471 H HA 0.149 4.707 4.556 0.002 0.000 0.368 471 H C 0.402 175.551 175.328 -0.298 0.000 1.212 471 H CA 0.964 56.965 56.048 -0.078 0.000 1.421 471 H CB 0.427 30.178 29.762 -0.019 0.000 1.385 471 H HN 0.487 nan 8.280 nan 0.000 0.614 472 E N 1.944 121.967 120.200 -0.295 0.000 2.289 472 E HA 0.122 4.474 4.350 0.002 0.000 0.278 472 E C -0.436 175.851 176.600 -0.521 0.000 1.032 472 E CA -0.400 55.441 56.400 -0.932 0.000 0.854 472 E CB 0.604 29.945 29.700 -0.600 0.000 1.046 472 E HN 0.437 nan 8.360 nan 0.000 0.409 473 N N 2.687 121.013 118.700 -0.624 0.000 2.354 473 N HA 0.300 5.041 4.740 0.002 0.000 0.287 473 N C -1.469 173.940 175.510 -0.168 0.000 1.016 473 N CA -0.402 52.529 53.050 -0.199 0.000 0.871 473 N CB 1.193 39.632 38.487 -0.079 0.000 1.299 473 N HN 0.354 nan 8.380 nan 0.000 0.482 474 Y N -0.038 120.346 120.300 0.140 0.000 2.512 474 Y HA 0.284 4.835 4.550 0.002 0.000 0.348 474 Y C 0.294 176.311 175.900 0.195 0.000 0.990 474 Y CA -0.860 57.340 58.100 0.168 0.000 1.033 474 Y CB 1.884 40.457 38.460 0.188 0.000 1.259 474 Y HN 0.380 nan 8.280 nan 0.000 0.461 475 E N 2.119 122.503 120.200 0.306 0.000 2.156 475 E HA 0.510 4.861 4.350 0.002 0.000 0.279 475 E C -1.313 175.374 176.600 0.146 0.000 0.965 475 E CA -0.855 55.669 56.400 0.208 0.000 0.789 475 E CB 1.484 31.231 29.700 0.080 0.000 1.098 475 E HN 0.539 nan 8.360 nan 0.000 0.397 476 V N 5.218 125.162 119.914 0.050 0.000 2.465 476 V HA 0.458 4.579 4.120 0.002 0.000 0.279 476 V C -0.572 175.340 176.094 -0.304 0.000 1.045 476 V CA -0.383 61.791 62.300 -0.210 0.000 0.938 476 V CB 0.662 32.348 31.823 -0.227 0.000 0.986 476 V HN 0.645 nan 8.190 nan 0.000 0.467 477 L N 4.983 125.994 121.223 -0.355 0.000 2.347 477 L HA 0.665 5.006 4.340 0.002 0.000 0.268 477 L C -0.825 175.915 176.870 -0.216 0.000 1.019 477 L CA -1.068 53.603 54.840 -0.281 0.000 0.806 477 L CB 1.820 43.777 42.059 -0.169 0.000 1.339 477 L HN 0.515 nan 8.230 nan 0.000 0.463 478 L N 1.295 122.459 121.223 -0.099 0.000 2.409 478 L HA 0.562 4.903 4.340 0.002 0.000 0.272 478 L C -0.765 176.200 176.870 0.158 0.000 0.980 478 L CA -0.389 54.458 54.840 0.013 0.000 0.826 478 L CB 1.449 43.535 42.059 0.045 0.000 1.268 478 L HN 0.483 nan 8.230 nan 0.000 0.407 479 R N 2.999 123.544 120.500 0.075 0.000 2.803 479 R HA 0.793 5.135 4.340 0.002 0.000 0.276 479 R C -1.528 174.690 176.300 -0.137 0.000 0.978 479 R CA -0.627 55.511 56.100 0.062 0.000 0.939 479 R CB 1.956 32.282 30.300 0.044 0.000 1.179 479 R HN 0.571 nan 8.270 nan 0.000 0.472 480 L N 2.573 123.593 121.223 -0.338 0.000 2.356 480 L HA 0.514 4.856 4.340 0.002 0.000 0.277 480 L C -1.480 175.247 176.870 -0.238 0.000 0.996 480 L CA -0.530 54.037 54.840 -0.454 0.000 0.822 480 L CB 1.384 42.814 42.059 -1.048 0.000 1.256 480 L HN 0.350 nan 8.230 nan 0.000 0.413 481 L N 5.159 126.269 121.223 -0.187 0.000 2.257 481 L HA 0.349 4.690 4.340 0.002 0.000 0.290 481 L C 0.056 176.844 176.870 -0.137 0.000 1.044 481 L CA -0.382 54.382 54.840 -0.127 0.000 0.810 481 L CB 0.750 42.750 42.059 -0.098 0.000 1.193 481 L HN 0.834 nan 8.230 nan 0.000 0.425 482 N N 6.116 124.757 118.700 -0.098 0.000 2.288 482 N HA 0.174 4.915 4.740 0.002 0.000 0.237 482 N C -2.090 173.373 175.510 -0.079 0.000 1.311 482 N CA -1.059 51.940 53.050 -0.085 0.000 0.909 482 N CB -0.075 38.381 38.487 -0.052 0.000 1.167 482 N HN 0.264 nan 8.380 nan 0.000 0.476 483 P HA -0.084 nan 4.420 nan 0.000 0.222 483 P C 0.597 177.868 177.300 -0.049 0.000 1.153 483 P CA 1.219 64.279 63.100 -0.066 0.000 0.798 483 P CB -0.028 31.636 31.700 -0.059 0.000 0.796 484 Q N -1.002 118.775 119.800 -0.039 0.000 2.246 484 Q HA 0.329 4.670 4.340 0.002 0.000 0.202 484 Q C 0.858 176.843 176.000 -0.025 0.000 0.883 484 Q CA 0.746 56.532 55.803 -0.029 0.000 0.952 484 Q CB 0.035 28.759 28.738 -0.022 0.000 1.078 484 Q HN 0.185 nan 8.270 nan 0.000 0.493 485 G N 1.010 109.792 108.800 -0.030 0.000 2.472 485 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 485 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 485 G C -0.451 174.436 174.900 -0.023 0.000 2.125 485 G CA -0.335 44.751 45.100 -0.024 0.000 1.637 485 G HN 0.327 nan 8.290 nan 0.000 0.548 486 Q N 2.044 121.834 119.800 -0.015 0.000 2.450 486 Q HA 0.310 4.651 4.340 0.002 0.000 0.294 486 Q C 0.541 176.532 176.000 -0.015 0.000 1.129 486 Q CA 1.187 56.985 55.803 -0.009 0.000 0.970 486 Q CB 0.288 29.024 28.738 -0.003 0.000 1.294 486 Q HN 0.758 nan 8.270 nan 0.000 0.453 487 E N -0.134 120.064 120.200 -0.004 0.000 2.216 487 E HA 0.349 4.700 4.350 0.002 0.000 0.279 487 E C -0.937 175.674 176.600 0.020 0.000 0.997 487 E CA -0.676 55.721 56.400 -0.005 0.000 0.817 487 E CB 1.504 31.209 29.700 0.008 0.000 1.096 487 E HN 0.292 nan 8.360 nan 0.000 0.393 488 V N 4.242 124.168 119.914 0.020 0.000 2.498 488 V HA 0.263 4.384 4.120 0.002 0.000 0.279 488 V C -2.311 173.898 176.094 0.191 0.000 1.048 488 V CA -2.109 60.239 62.300 0.080 0.000 0.967 488 V CB 0.814 32.678 31.823 0.069 0.000 0.988 488 V HN 0.726 nan 8.190 nan 0.000 0.473 489 P HA 0.116 nan 4.420 nan 0.000 0.263 489 P C -2.282 175.139 177.300 0.202 0.000 1.175 489 P CA -0.770 62.410 63.100 0.133 0.000 0.761 489 P CB 0.035 31.768 31.700 0.055 0.000 0.794 490 P HA -0.146 nan 4.420 nan 0.000 0.217 490 P C 1.220 178.284 177.300 -0.392 0.000 1.151 490 P CA 1.478 64.453 63.100 -0.210 0.000 0.828 490 P CB -0.226 31.406 31.700 -0.113 0.000 0.788 491 A N -0.231 122.484 122.820 -0.174 0.000 1.940 491 A HA -0.243 4.078 4.320 0.002 0.000 0.219 491 A C 2.290 179.766 177.584 -0.180 0.000 1.176 491 A CA 1.901 53.836 52.037 -0.169 0.000 0.631 491 A CB -1.252 17.652 19.000 -0.161 0.000 0.814 491 A HN 0.108 nan 8.150 nan 0.000 0.446 492 E N -0.383 119.754 120.200 -0.104 0.000 2.017 492 E HA -0.160 4.191 4.350 0.002 0.000 0.193 492 E C 1.591 178.231 176.600 0.065 0.000 0.997 492 E CA 1.916 58.305 56.400 -0.019 0.000 0.804 492 E CB -0.387 29.340 29.700 0.045 0.000 0.757 492 E HN 0.777 nan 8.360 nan 0.000 0.448 493 F N -0.766 119.205 119.950 0.037 0.000 2.710 493 F HA 0.127 4.655 4.527 0.001 0.000 0.298 493 F C 1.317 177.155 175.800 0.063 0.000 1.137 493 F CA 0.228 58.257 58.000 0.048 0.000 1.444 493 F CB -0.018 39.005 39.000 0.040 0.000 1.111 493 F HN -0.010 nan 8.300 nan 0.000 0.580 494 L N 0.483 121.407 121.223 -0.498 0.000 2.179 494 L HA -0.080 4.261 4.340 0.002 0.000 0.208 494 L C 2.542 179.389 176.870 -0.038 0.000 1.096 494 L CA 1.494 56.143 54.840 -0.318 0.000 0.779 494 L CB -1.592 40.276 42.059 -0.318 0.000 0.922 494 L HN 0.377 nan 8.230 nan 0.000 0.443 495 H N -0.915 118.088 119.070 -0.112 0.000 2.436 495 H HA 0.009 4.566 4.556 0.002 0.000 0.294 495 H C 2.067 177.390 175.328 -0.009 0.000 1.048 495 H CA 0.915 56.935 56.048 -0.047 0.000 1.353 495 H CB 0.628 30.368 29.762 -0.037 0.000 1.414 495 H HN 0.282 nan 8.280 nan 0.000 0.536 496 A N 1.532 124.435 122.820 0.138 0.000 1.865 496 A HA -0.175 4.146 4.320 0.002 0.000 0.217 496 A C 2.670 180.301 177.584 0.079 0.000 1.191 496 A CA 1.678 53.781 52.037 0.109 0.000 0.623 496 A CB -0.986 18.099 19.000 0.143 0.000 0.826 496 A HN 0.436 nan 8.150 nan 0.000 0.444 497 A N -0.465 122.409 122.820 0.090 0.000 1.958 497 A HA -0.253 4.068 4.320 0.002 0.000 0.221 497 A C 2.124 179.714 177.584 0.010 0.000 1.178 497 A CA 2.231 54.304 52.037 0.060 0.000 0.642 497 A CB -0.468 18.573 19.000 0.068 0.000 0.816 497 A HN 0.588 nan 8.150 nan 0.000 0.453 498 K N -0.669 119.718 120.400 -0.022 0.000 2.062 498 K HA -0.082 4.239 4.320 0.002 0.000 0.205 498 K C 1.946 178.527 176.600 -0.032 0.000 1.051 498 K CA 1.332 57.587 56.287 -0.053 0.000 0.941 498 K CB -0.166 32.260 32.500 -0.122 0.000 0.719 498 K HN 0.604 nan 8.250 nan 0.000 0.440 499 E N 0.031 120.223 120.200 -0.013 0.000 2.171 499 E HA -0.183 4.168 4.350 0.002 0.000 0.197 499 E C 0.864 177.467 176.600 0.005 0.000 0.997 499 E CA 1.188 57.590 56.400 0.004 0.000 0.810 499 E CB 0.029 29.744 29.700 0.026 0.000 0.738 499 E HN 0.285 nan 8.360 nan 0.000 0.467 500 A N -0.334 122.490 122.820 0.007 0.000 2.631 500 A HA 0.464 4.786 4.320 0.002 0.000 0.294 500 A C 1.194 178.778 177.584 -0.000 0.000 1.156 500 A CA 0.276 52.317 52.037 0.007 0.000 0.963 500 A CB 0.044 19.055 19.000 0.017 0.000 1.202 500 A HN 0.214 nan 8.150 nan 0.000 0.523 501 G N -0.634 108.160 108.800 -0.010 0.000 2.244 501 G HA2 -0.287 3.674 3.960 0.002 0.000 0.274 501 G HA3 -0.287 3.674 3.960 0.002 0.000 0.274 501 G C 0.729 175.619 174.900 -0.017 0.000 1.002 501 G CA 0.768 45.857 45.100 -0.019 0.000 0.740 501 G HN 0.444 nan 8.290 nan 0.000 0.516 502 L N -0.069 121.152 121.223 -0.003 0.000 2.270 502 L HA 0.312 4.653 4.340 0.002 0.000 0.210 502 L C 3.114 179.981 176.870 -0.004 0.000 1.104 502 L CA 1.975 56.820 54.840 0.008 0.000 0.804 502 L CB -1.431 40.650 42.059 0.037 0.000 0.937 502 L HN 0.452 nan 8.230 nan 0.000 0.450 503 A N -0.099 122.710 122.820 -0.017 0.000 1.894 503 A HA -0.335 3.986 4.320 0.002 0.000 0.220 503 A C 2.341 179.899 177.584 -0.045 0.000 1.237 503 A CA 2.406 54.425 52.037 -0.030 0.000 0.660 503 A CB -0.744 18.227 19.000 -0.049 0.000 0.835 503 A HN 0.494 nan 8.150 nan 0.000 0.461 504 E N -0.466 119.692 120.200 -0.070 0.000 2.204 504 E HA -0.182 4.169 4.350 0.002 0.000 0.194 504 E C 1.927 178.462 176.600 -0.108 0.000 0.989 504 E CA 1.159 57.496 56.400 -0.104 0.000 0.824 504 E CB -0.065 29.552 29.700 -0.138 0.000 0.756 504 E HN 0.655 nan 8.360 nan 0.000 0.477 505 K N 0.181 120.541 120.400 -0.066 0.000 2.097 505 K HA -0.094 4.227 4.320 0.002 0.000 0.205 505 K C 2.194 178.814 176.600 0.033 0.000 1.050 505 K CA 0.985 57.251 56.287 -0.036 0.000 0.938 505 K CB -0.044 32.454 32.500 -0.002 0.000 0.718 505 K HN 0.267 nan 8.250 nan 0.000 0.442 506 I N 1.623 122.208 120.570 0.024 0.000 2.202 506 I HA -0.237 3.934 4.170 0.002 0.000 0.242 506 I C 1.679 177.826 176.117 0.050 0.000 1.091 506 I CA 1.148 62.457 61.300 0.015 0.000 1.368 506 I CB -0.361 37.600 38.000 -0.066 0.000 1.058 506 I HN 0.060 nan 8.210 nan 0.000 0.410 507 D N 0.943 121.349 120.400 0.011 0.000 2.182 507 D HA -0.161 4.480 4.640 0.002 0.000 0.201 507 D C 2.313 178.645 176.300 0.053 0.000 0.986 507 D CA 1.123 55.142 54.000 0.032 0.000 0.847 507 D CB -0.201 40.596 40.800 -0.005 0.000 0.942 507 D HN 0.286 nan 8.370 nan 0.000 0.467 508 R N -1.002 119.479 120.500 -0.031 0.000 2.115 508 R HA -0.092 4.249 4.340 0.002 0.000 0.226 508 R C 2.113 178.531 176.300 0.197 0.000 1.100 508 R CA 0.617 56.658 56.100 -0.098 0.000 0.980 508 R CB -0.238 29.773 30.300 -0.483 0.000 0.875 508 R HN 0.296 nan 8.270 nan 0.000 0.445 509 W N 1.050 122.375 121.300 0.041 0.000 2.378 509 W HA -0.185 4.475 4.660 0.001 0.000 0.313 509 W C 1.835 178.405 176.519 0.085 0.000 1.197 509 W CA 1.187 58.589 57.345 0.094 0.000 1.304 509 W CB -0.312 29.202 29.460 0.090 0.000 1.148 509 W HN -0.270 nan 8.180 nan 0.000 0.494 510 V N 1.489 121.557 119.914 0.257 0.000 2.255 510 V HA -0.369 3.752 4.120 0.002 0.000 0.247 510 V C 2.226 178.330 176.094 0.016 0.000 1.051 510 V CA 2.328 64.670 62.300 0.069 0.000 1.018 510 V CB -1.208 30.686 31.823 0.117 0.000 0.641 510 V HN 0.230 nan 8.190 nan 0.000 0.445 511 I N -0.668 119.992 120.570 0.150 0.000 2.248 511 I HA -0.304 3.867 4.170 0.002 0.000 0.248 511 I C 2.413 178.618 176.117 0.147 0.000 1.107 511 I CA 1.570 63.011 61.300 0.236 0.000 1.373 511 I CB -0.357 37.912 38.000 0.448 0.000 1.055 511 I HN 0.286 nan 8.210 nan 0.000 0.418 512 L N 0.416 121.706 121.223 0.112 0.000 1.973 512 L HA -0.206 4.135 4.340 0.002 0.000 0.208 512 L C 2.361 179.144 176.870 -0.144 0.000 1.073 512 L CA 1.643 56.478 54.840 -0.007 0.000 0.746 512 L CB -0.679 41.375 42.059 -0.008 0.000 0.891 512 L HN 0.343 nan 8.230 nan 0.000 0.433 513 N N -0.415 118.085 118.700 -0.335 0.000 2.272 513 N HA -0.144 4.598 4.740 0.002 0.000 0.185 513 N C 1.866 177.272 175.510 -0.174 0.000 1.014 513 N CA 1.331 54.170 53.050 -0.352 0.000 0.870 513 N CB -0.118 37.942 38.487 -0.711 0.000 0.975 513 N HN 0.256 nan 8.380 nan 0.000 0.433 514 S N 1.614 117.243 115.700 -0.120 0.000 2.338 514 S HA 0.009 4.481 4.470 0.002 0.000 0.218 514 S C 2.081 176.664 174.600 -0.028 0.000 1.032 514 S CA 0.435 58.617 58.200 -0.030 0.000 0.999 514 S CB -0.128 63.069 63.200 -0.006 0.000 0.905 514 S HN 0.208 nan 8.310 nan 0.000 0.439 515 I N 2.408 122.958 120.570 -0.033 0.000 2.182 515 I HA -0.316 3.856 4.170 0.002 0.000 0.248 515 I C 2.464 178.558 176.117 -0.039 0.000 1.073 515 I CA 1.733 63.011 61.300 -0.036 0.000 1.335 515 I CB -1.063 36.906 38.000 -0.051 0.000 1.031 515 I HN 0.428 nan 8.210 nan 0.000 0.420 516 K N 1.685 122.052 120.400 -0.055 0.000 1.973 516 K HA -0.155 4.167 4.320 0.002 0.000 0.210 516 K C 2.261 178.847 176.600 -0.024 0.000 1.045 516 K CA 1.265 57.524 56.287 -0.046 0.000 0.937 516 K CB -0.299 32.160 32.500 -0.068 0.000 0.721 516 K HN 0.238 nan 8.250 nan 0.000 0.438 517 L N 1.080 122.288 121.223 -0.025 0.000 2.189 517 L HA -0.191 4.150 4.340 0.002 0.000 0.214 517 L C 2.581 179.442 176.870 -0.015 0.000 1.097 517 L CA 0.439 55.269 54.840 -0.017 0.000 0.764 517 L CB -0.413 41.643 42.059 -0.005 0.000 0.900 517 L HN 0.269 nan 8.230 nan 0.000 0.436 518 L N -0.189 121.029 121.223 -0.008 0.000 2.109 518 L HA -0.071 4.270 4.340 0.002 0.000 0.207 518 L C 2.696 179.596 176.870 0.049 0.000 1.086 518 L CA 1.751 56.601 54.840 0.017 0.000 0.760 518 L CB -0.706 41.356 42.059 0.005 0.000 0.910 518 L HN 0.137 nan 8.230 nan 0.000 0.437 519 A N -0.404 122.431 122.820 0.025 0.000 1.865 519 A HA -0.264 4.058 4.320 0.002 0.000 0.217 519 A C 2.098 179.707 177.584 0.043 0.000 1.191 519 A CA 2.005 54.057 52.037 0.026 0.000 0.623 519 A CB -0.654 18.349 19.000 0.006 0.000 0.826 519 A HN 0.583 nan 8.150 nan 0.000 0.444 520 E N -1.910 118.318 120.200 0.047 0.000 2.265 520 E HA -0.195 4.157 4.350 0.002 0.000 0.196 520 E C 1.810 178.470 176.600 0.099 0.000 0.996 520 E CA 1.338 57.773 56.400 0.058 0.000 0.832 520 E CB -0.190 29.539 29.700 0.048 0.000 0.756 520 E HN 0.861 nan 8.360 nan 0.000 0.491 521 H N 0.166 119.236 119.070 0.001 0.000 2.406 521 H HA 0.217 4.774 4.556 0.002 0.000 0.304 521 H C 1.951 177.334 175.328 0.093 0.000 1.042 521 H CA 0.612 56.675 56.048 0.026 0.000 1.360 521 H CB 0.427 30.148 29.762 -0.067 0.000 1.448 521 H HN -0.145 nan 8.280 nan 0.000 0.553 522 R N -0.040 120.564 120.500 0.174 0.000 2.120 522 R HA -0.048 4.294 4.340 0.002 0.000 0.234 522 R C 2.127 178.462 176.300 0.058 0.000 1.123 522 R CA 0.981 57.150 56.100 0.115 0.000 0.975 522 R CB -0.144 30.210 30.300 0.090 0.000 0.866 522 R HN 0.336 nan 8.270 nan 0.000 0.446 523 A N 1.175 124.021 122.820 0.044 0.000 1.929 523 A HA -0.160 4.161 4.320 0.002 0.000 0.216 523 A C 2.009 179.593 177.584 -0.000 0.000 1.176 523 A CA 1.222 53.269 52.037 0.017 0.000 0.628 523 A CB -0.266 18.743 19.000 0.015 0.000 0.816 523 A HN 0.230 nan 8.150 nan 0.000 0.444 524 K N -1.168 119.233 120.400 0.001 0.000 2.281 524 K HA -0.016 4.306 4.320 0.002 0.000 0.203 524 K C 1.196 177.751 176.600 -0.075 0.000 1.046 524 K CA 1.698 57.969 56.287 -0.028 0.000 0.938 524 K CB -0.216 32.268 32.500 -0.027 0.000 0.737 524 K HN 0.577 nan 8.250 nan 0.000 0.458 525 G N -0.800 107.956 108.800 -0.073 0.000 3.345 525 G HA2 -0.136 3.825 3.960 0.002 0.000 0.199 525 G HA3 -0.136 3.825 3.960 0.002 0.000 0.199 525 G C -0.398 174.424 174.900 -0.131 0.000 1.057 525 G CA -0.252 44.771 45.100 -0.129 0.000 0.865 525 G HN 0.340 nan 8.290 nan 0.000 0.449 526 H N 1.799 120.812 119.070 -0.094 0.000 2.998 526 H HA 0.257 4.814 4.556 0.002 0.000 0.353 526 H C 0.482 175.807 175.328 -0.005 0.000 1.099 526 H CA 1.373 57.394 56.048 -0.045 0.000 1.393 526 H CB 0.447 30.185 29.762 -0.041 0.000 1.343 526 H HN 0.633 nan 8.280 nan 0.000 0.609 527 Q N 0.579 120.451 119.800 0.120 0.000 2.523 527 Q HA 0.345 4.686 4.340 0.002 0.000 0.251 527 Q C -0.558 175.528 176.000 0.142 0.000 1.033 527 Q CA -0.870 54.972 55.803 0.066 0.000 0.746 527 Q CB 1.243 29.933 28.738 -0.079 0.000 1.189 527 Q HN 0.606 nan 8.270 nan 0.000 0.508 528 T N -0.190 114.488 114.554 0.206 0.000 2.932 528 T HA 0.603 4.955 4.350 0.002 0.000 0.289 528 T C -0.576 174.206 174.700 0.136 0.000 1.039 528 T CA -0.818 61.399 62.100 0.195 0.000 1.024 528 T CB 2.024 71.016 68.868 0.206 0.000 1.090 528 T HN 0.449 nan 8.240 nan 0.000 0.496 529 K N 1.706 122.122 120.400 0.026 0.000 2.259 529 K HA 0.633 4.954 4.320 0.002 0.000 0.252 529 K C -1.030 175.525 176.600 -0.075 0.000 0.936 529 K CA -0.865 55.340 56.287 -0.137 0.000 0.810 529 K CB 1.862 34.154 32.500 -0.346 0.000 1.143 529 K HN 0.542 nan 8.250 nan 0.000 0.427 530 L N 3.421 124.550 121.223 -0.157 0.000 2.329 530 L HA 0.469 4.810 4.340 0.002 0.000 0.279 530 L C -0.925 175.779 176.870 -0.277 0.000 1.014 530 L CA -0.843 53.962 54.840 -0.059 0.000 0.814 530 L CB 1.046 43.092 42.059 -0.023 0.000 1.257 530 L HN 0.524 nan 8.230 nan 0.000 0.424 531 F N 2.864 122.726 119.950 -0.146 0.000 2.350 531 F HA 0.336 4.865 4.527 0.002 0.000 0.365 531 F C 0.113 175.892 175.800 -0.036 0.000 1.122 531 F CA -0.685 57.217 58.000 -0.163 0.000 1.139 531 F CB 1.277 40.174 39.000 -0.172 0.000 1.220 531 F HN 0.029 nan 8.300 nan 0.000 0.499 532 V N 3.528 123.451 119.914 0.015 0.000 2.398 532 V HA 0.225 4.346 4.120 0.002 0.000 0.286 532 V C 0.163 176.450 176.094 0.322 0.000 1.026 532 V CA -1.012 61.363 62.300 0.124 0.000 0.868 532 V CB 0.817 32.650 31.823 0.017 0.000 0.982 532 V HN 0.651 nan 8.190 nan 0.000 0.443 533 H N 4.749 123.882 119.070 0.104 0.000 2.803 533 H HA 0.369 4.926 4.556 0.002 0.000 0.330 533 H C -0.557 174.852 175.328 0.136 0.000 1.057 533 H CA -0.461 55.654 56.048 0.111 0.000 1.458 533 H CB 0.947 30.745 29.762 0.059 0.000 1.470 533 H HN 0.411 nan 8.280 nan 0.000 0.560 534 L N 2.966 124.326 121.223 0.228 0.000 2.309 534 L HA 0.209 4.551 4.340 0.002 0.000 0.282 534 L C 0.538 177.448 176.870 0.065 0.000 1.036 534 L CA -0.639 54.274 54.840 0.122 0.000 0.806 534 L CB 1.602 43.703 42.059 0.071 0.000 1.220 534 L HN 0.661 nan 8.230 nan 0.000 0.429 535 S N -0.057 115.656 115.700 0.021 0.000 2.672 535 S HA 0.181 4.653 4.470 0.002 0.000 0.276 535 S C 1.160 175.722 174.600 -0.064 0.000 1.207 535 S CA -0.135 58.058 58.200 -0.012 0.000 1.002 535 S CB 1.698 64.883 63.200 -0.026 0.000 0.998 535 S HN 0.747 nan 8.310 nan 0.000 0.542 536 S N 1.920 117.574 115.700 -0.078 0.000 2.372 536 S HA -0.234 4.237 4.470 0.002 0.000 0.227 536 S C 2.100 176.531 174.600 -0.282 0.000 1.044 536 S CA 1.413 59.502 58.200 -0.185 0.000 1.050 536 S CB -1.600 61.530 63.200 -0.117 0.000 0.901 536 S HN 1.285 nan 8.310 nan 0.000 0.447 537 A N 1.778 124.486 122.820 -0.188 0.000 1.881 537 A HA -0.139 4.182 4.320 0.002 0.000 0.219 537 A C 2.561 180.041 177.584 -0.173 0.000 1.215 537 A CA 2.584 54.518 52.037 -0.171 0.000 0.648 537 A CB -1.593 17.337 19.000 -0.116 0.000 0.832 537 A HN 0.664 nan 8.150 nan 0.000 0.455 538 S N -0.674 114.940 115.700 -0.143 0.000 2.447 538 S HA -0.028 4.443 4.470 0.002 0.000 0.233 538 S C 1.765 176.275 174.600 -0.149 0.000 1.006 538 S CA 0.999 59.114 58.200 -0.142 0.000 0.957 538 S CB -0.347 62.783 63.200 -0.118 0.000 0.773 538 S HN 0.499 nan 8.310 nan 0.000 0.507 539 L N 1.380 122.504 121.223 -0.166 0.000 2.072 539 L HA -0.160 4.181 4.340 0.002 0.000 0.205 539 L C 2.354 179.121 176.870 -0.172 0.000 1.079 539 L CA 1.366 56.111 54.840 -0.158 0.000 0.752 539 L CB -0.356 41.603 42.059 -0.166 0.000 0.906 539 L HN 0.419 nan 8.230 nan 0.000 0.436 540 Q N -0.866 118.791 119.800 -0.239 0.000 2.096 540 Q HA -0.121 4.220 4.340 0.002 0.000 0.197 540 Q C 0.577 176.505 176.000 -0.120 0.000 0.964 540 Q CA 0.337 56.024 55.803 -0.195 0.000 0.838 540 Q CB -0.338 28.249 28.738 -0.252 0.000 0.906 540 Q HN 0.389 nan 8.270 nan 0.000 0.444 541 D N 1.993 122.319 120.400 -0.123 0.000 2.531 541 D HA -0.042 4.599 4.640 0.002 0.000 0.239 541 D C -1.856 174.398 176.300 -0.077 0.000 1.144 541 D CA -1.073 52.869 54.000 -0.097 0.000 0.869 541 D CB 1.187 41.919 40.800 -0.115 0.000 1.160 541 D HN -0.012 nan 8.370 nan 0.000 0.484 542 P HA 0.164 nan 4.420 nan 0.000 0.245 542 P C 1.088 178.376 177.300 -0.019 0.000 1.203 542 P CA 0.121 63.200 63.100 -0.034 0.000 0.792 542 P CB 0.437 32.123 31.700 -0.023 0.000 0.997 543 G N -0.104 108.683 108.800 -0.023 0.000 2.813 543 G HA2 -0.117 3.844 3.960 0.002 0.000 0.209 543 G HA3 -0.117 3.844 3.960 0.002 0.000 0.209 543 G C 1.240 176.165 174.900 0.041 0.000 1.150 543 G CA 0.014 45.118 45.100 0.008 0.000 0.785 543 G HN 0.168 nan 8.290 nan 0.000 0.535 544 L N 0.543 121.762 121.223 -0.006 0.000 1.994 544 L HA 0.002 4.343 4.340 0.002 0.000 0.208 544 L C 2.616 179.560 176.870 0.123 0.000 1.071 544 L CA 1.393 56.246 54.840 0.023 0.000 0.745 544 L CB -0.274 41.739 42.059 -0.076 0.000 0.892 544 L HN 0.044 nan 8.230 nan 0.000 0.431 545 L N -0.361 120.885 121.223 0.038 0.000 1.943 545 L HA -0.144 4.197 4.340 0.002 0.000 0.215 545 L C 0.311 177.220 176.870 0.064 0.000 1.074 545 L CA 2.086 56.942 54.840 0.027 0.000 0.759 545 L CB -3.269 38.784 42.059 -0.009 0.000 0.888 545 L HN 0.171 nan 8.230 nan 0.000 0.433 546 P HA -0.269 nan 4.420 nan 0.000 0.216 546 P C 1.644 179.009 177.300 0.108 0.000 1.167 546 P CA 1.970 65.111 63.100 0.068 0.000 0.933 546 P CB -0.362 31.383 31.700 0.074 0.000 0.793 547 W N -0.234 121.049 121.300 -0.029 0.000 2.342 547 W HA -0.148 4.513 4.660 0.001 0.000 0.297 547 W C 2.070 178.578 176.519 -0.018 0.000 1.213 547 W CA 1.141 58.474 57.345 -0.020 0.000 1.251 547 W CB -0.753 28.696 29.460 -0.019 0.000 1.136 547 W HN -0.156 nan 8.180 nan 0.000 0.526 548 L N 0.501 121.797 121.223 0.122 0.000 2.072 548 L HA 0.009 4.351 4.340 0.002 0.000 0.205 548 L C 2.405 179.165 176.870 -0.184 0.000 1.079 548 L CA 1.914 56.688 54.840 -0.110 0.000 0.752 548 L CB -1.442 40.685 42.059 0.114 0.000 0.906 548 L HN 0.227 nan 8.230 nan 0.000 0.436 549 G N 0.049 108.794 108.800 -0.091 0.000 2.514 549 G HA2 -0.347 3.614 3.960 0.002 0.000 0.217 549 G HA3 -0.347 3.614 3.960 0.002 0.000 0.217 549 G C 1.677 176.496 174.900 -0.135 0.000 1.198 549 G CA 1.636 46.684 45.100 -0.086 0.000 0.780 549 G HN 0.415 nan 8.290 nan 0.000 0.565 550 V N 0.480 120.289 119.914 -0.175 0.000 2.252 550 V HA -0.091 4.031 4.120 0.002 0.000 0.249 550 V C 2.967 178.904 176.094 -0.262 0.000 1.056 550 V CA 2.756 64.939 62.300 -0.194 0.000 1.022 550 V CB -1.239 30.471 31.823 -0.189 0.000 0.641 550 V HN 0.531 nan 8.190 nan 0.000 0.445 551 A N 0.236 122.784 122.820 -0.452 0.000 1.978 551 A HA -0.083 4.238 4.320 0.002 0.000 0.220 551 A C 2.264 179.696 177.584 -0.253 0.000 1.170 551 A CA 2.301 54.063 52.037 -0.457 0.000 0.636 551 A CB -0.695 17.823 19.000 -0.804 0.000 0.810 551 A HN 0.680 nan 8.150 nan 0.000 0.448 552 L N -1.294 119.812 121.223 -0.195 0.000 1.988 552 L HA -0.179 4.162 4.340 0.002 0.000 0.207 552 L C 2.609 179.434 176.870 -0.075 0.000 1.071 552 L CA 1.862 56.642 54.840 -0.099 0.000 0.744 552 L CB -0.562 41.464 42.059 -0.054 0.000 0.893 552 L HN 0.277 nan 8.230 nan 0.000 0.433 553 K N 0.294 120.650 120.400 -0.073 0.000 2.034 553 K HA -0.226 4.095 4.320 0.002 0.000 0.214 553 K C 2.094 178.661 176.600 -0.056 0.000 1.051 553 K CA 1.714 57.970 56.287 -0.052 0.000 0.931 553 K CB -0.481 31.989 32.500 -0.049 0.000 0.715 553 K HN 0.321 nan 8.250 nan 0.000 0.446 554 A N 0.295 123.067 122.820 -0.080 0.000 2.104 554 A HA -0.225 4.096 4.320 0.002 0.000 0.223 554 A C 1.893 179.442 177.584 -0.058 0.000 1.164 554 A CA 2.264 54.257 52.037 -0.074 0.000 0.659 554 A CB -0.534 18.403 19.000 -0.105 0.000 0.808 554 A HN 0.405 nan 8.150 nan 0.000 0.465 555 A N -2.481 120.306 122.820 -0.055 0.000 2.628 555 A HA 0.476 4.797 4.320 0.002 0.000 0.267 555 A C 0.761 178.330 177.584 -0.025 0.000 1.159 555 A CA 0.357 52.370 52.037 -0.039 0.000 0.972 555 A CB 0.229 19.202 19.000 -0.045 0.000 1.211 555 A HN 0.442 nan 8.150 nan 0.000 0.576 556 R N -0.346 120.140 120.500 -0.023 0.000 3.416 556 R HA -0.136 4.205 4.340 0.002 0.000 0.263 556 R C -0.460 175.838 176.300 -0.003 0.000 1.053 556 R CA 0.399 56.492 56.100 -0.010 0.000 0.705 556 R CB -2.078 28.217 30.300 -0.008 0.000 1.124 556 R HN 0.417 nan 8.270 nan 0.000 0.444 557 L N 2.100 123.320 121.223 -0.005 0.000 2.500 557 L HA 0.153 4.494 4.340 0.002 0.000 0.272 557 L C -1.214 175.665 176.870 0.016 0.000 1.149 557 L CA -1.216 53.625 54.840 0.002 0.000 0.897 557 L CB 0.249 42.304 42.059 -0.006 0.000 1.178 557 L HN -0.014 nan 8.230 nan 0.000 0.473 558 P HA 0.026 nan 4.420 nan 0.000 0.266 558 P C -2.402 174.916 177.300 0.030 0.000 1.186 558 P CA -0.682 62.431 63.100 0.022 0.000 0.767 558 P CB -0.225 31.493 31.700 0.029 0.000 0.820 559 P HA -0.021 nan 4.420 nan 0.000 0.267 559 P C -0.158 177.159 177.300 0.028 0.000 1.200 559 P CA 0.612 63.732 63.100 0.034 0.000 0.772 559 P CB 0.107 31.759 31.700 -0.081 0.000 0.855 560 E N -0.246 119.982 120.200 0.047 0.000 2.320 560 E HA -0.210 4.141 4.350 0.002 0.000 0.234 560 E C 0.447 177.017 176.600 -0.051 0.000 1.183 560 E CA 1.143 57.546 56.400 0.006 0.000 0.713 560 E CB -2.015 27.690 29.700 0.010 0.000 1.226 560 E HN 0.554 nan 8.360 nan 0.000 0.382 561 S N -1.321 114.344 115.700 -0.058 0.000 2.554 561 S HA 0.191 4.662 4.470 0.002 0.000 0.227 561 S C 0.407 174.900 174.600 -0.178 0.000 1.050 561 S CA -0.298 57.851 58.200 -0.085 0.000 0.927 561 S CB 0.481 63.668 63.200 -0.022 0.000 0.859 561 S HN 0.106 nan 8.310 nan 0.000 0.494 562 L N 2.317 123.411 121.223 -0.214 0.000 2.334 562 L HA 0.700 5.041 4.340 0.002 0.000 0.273 562 L C -1.185 175.356 176.870 -0.549 0.000 1.013 562 L CA -0.646 53.956 54.840 -0.397 0.000 0.816 562 L CB 2.029 43.861 42.059 -0.378 0.000 1.278 562 L HN 0.081 nan 8.230 nan 0.000 0.431 563 V N 3.994 123.427 119.914 -0.801 0.000 2.447 563 V HA 0.408 4.529 4.120 0.002 0.000 0.292 563 V C -0.762 174.918 176.094 -0.690 0.000 1.021 563 V CA -0.637 61.191 62.300 -0.788 0.000 0.850 563 V CB 1.276 32.253 31.823 -1.410 0.000 1.005 563 V HN 0.402 nan 8.190 nan 0.000 0.426 564 F N 2.776 122.660 119.950 -0.110 0.000 2.404 564 F HA 0.535 5.063 4.527 0.002 0.000 0.345 564 F C 0.545 176.358 175.800 0.022 0.000 1.110 564 F CA -0.187 57.803 58.000 -0.016 0.000 1.130 564 F CB 1.252 40.258 39.000 0.009 0.000 1.129 564 F HN 0.403 nan 8.300 nan 0.000 0.500 565 Q N 5.405 125.337 119.800 0.220 0.000 2.357 565 Q HA 0.499 4.841 4.340 0.002 0.000 0.266 565 Q C -1.041 174.996 176.000 0.063 0.000 1.021 565 Q CA -0.516 55.357 55.803 0.118 0.000 0.784 565 Q CB 1.443 30.214 28.738 0.055 0.000 1.243 565 Q HN 0.740 nan 8.270 nan 0.000 0.465 566 I N 0.577 121.188 120.570 0.068 0.000 2.646 566 I HA 0.596 4.767 4.170 0.002 0.000 0.299 566 I C -0.167 175.976 176.117 0.044 0.000 1.036 566 I CA -0.813 60.515 61.300 0.047 0.000 1.074 566 I CB 2.096 40.135 38.000 0.064 0.000 1.258 566 I HN 0.534 nan 8.210 nan 0.000 0.430 567 S N 2.877 118.598 115.700 0.035 0.000 2.580 567 S HA 0.106 4.577 4.470 0.002 0.000 0.274 567 S C 0.957 175.600 174.600 0.072 0.000 1.329 567 S CA -0.046 58.181 58.200 0.046 0.000 1.036 567 S CB 1.669 64.891 63.200 0.036 0.000 0.919 567 S HN 0.896 nan 8.310 nan 0.000 0.515 568 E N 2.417 122.668 120.200 0.085 0.000 2.097 568 E HA -0.249 4.102 4.350 0.002 0.000 0.196 568 E C 2.021 178.649 176.600 0.046 0.000 1.000 568 E CA 1.439 57.886 56.400 0.077 0.000 0.804 568 E CB -0.660 29.068 29.700 0.046 0.000 0.740 568 E HN 0.855 nan 8.360 nan 0.000 0.454 569 A N 1.373 124.216 122.820 0.038 0.000 1.873 569 A HA -0.266 4.056 4.320 0.002 0.000 0.218 569 A C 1.933 179.550 177.584 0.054 0.000 1.193 569 A CA 2.142 54.197 52.037 0.029 0.000 0.629 569 A CB -0.786 18.231 19.000 0.028 0.000 0.826 569 A HN 0.364 nan 8.150 nan 0.000 0.447 570 D N -0.389 120.066 120.400 0.091 0.000 2.144 570 D HA 0.044 4.685 4.640 0.002 0.000 0.200 570 D C 2.192 178.604 176.300 0.187 0.000 0.978 570 D CA 1.356 55.459 54.000 0.171 0.000 0.833 570 D CB -0.410 40.475 40.800 0.142 0.000 0.961 570 D HN 0.433 nan 8.370 nan 0.000 0.470 571 A N 0.151 123.045 122.820 0.123 0.000 1.930 571 A HA -0.138 4.183 4.320 0.002 0.000 0.217 571 A C 2.327 179.973 177.584 0.104 0.000 1.175 571 A CA 1.831 53.941 52.037 0.121 0.000 0.627 571 A CB -0.769 18.294 19.000 0.106 0.000 0.815 571 A HN 0.191 nan 8.150 nan 0.000 0.443 572 T N 0.113 114.705 114.554 0.064 0.000 2.777 572 T HA -0.083 4.268 4.350 0.002 0.000 0.266 572 T C 2.256 176.939 174.700 -0.028 0.000 1.040 572 T CA 1.600 63.715 62.100 0.025 0.000 1.141 572 T CB -0.273 68.595 68.868 0.001 0.000 0.868 572 T HN 0.515 nan 8.240 nan 0.000 0.444 573 S N 0.566 116.220 115.700 -0.076 0.000 2.368 573 S HA -0.067 4.404 4.470 0.002 0.000 0.225 573 S C 0.446 174.767 174.600 -0.466 0.000 1.030 573 S CA 1.034 59.047 58.200 -0.312 0.000 0.999 573 S CB -0.299 62.628 63.200 -0.455 0.000 0.844 573 S HN 0.609 nan 8.310 nan 0.000 0.459 574 Y N 0.918 121.219 120.300 0.003 0.000 2.635 574 Y HA 0.440 4.991 4.550 0.002 0.000 0.373 574 Y C 0.956 176.860 175.900 0.007 0.000 1.000 574 Y CA -0.506 57.594 58.100 0.000 0.000 1.219 574 Y CB -0.108 38.350 38.460 -0.004 0.000 1.294 574 Y HN 0.062 nan 8.280 nan 0.000 0.612 575 L N 0.479 121.757 121.223 0.091 0.000 2.042 575 L HA -0.247 4.094 4.340 0.002 0.000 0.210 575 L C 2.483 179.395 176.870 0.070 0.000 1.076 575 L CA 1.810 56.698 54.840 0.080 0.000 0.749 575 L CB -0.004 42.085 42.059 0.050 0.000 0.893 575 L HN 0.483 nan 8.230 nan 0.000 0.432 576 K N -0.571 119.859 120.400 0.050 0.000 2.155 576 K HA -0.163 4.158 4.320 0.002 0.000 0.203 576 K C 1.989 178.615 176.600 0.042 0.000 1.052 576 K CA 1.043 57.348 56.287 0.029 0.000 0.948 576 K CB 0.142 32.649 32.500 0.011 0.000 0.728 576 K HN 0.511 nan 8.250 nan 0.000 0.448 577 Q N -0.304 119.534 119.800 0.063 0.000 2.083 577 Q HA -0.070 4.271 4.340 0.002 0.000 0.198 577 Q C 2.145 178.167 176.000 0.037 0.000 0.969 577 Q CA 1.139 56.966 55.803 0.041 0.000 0.838 577 Q CB -0.130 28.632 28.738 0.039 0.000 0.900 577 Q HN 0.273 nan 8.270 nan 0.000 0.436 578 A N 2.382 125.242 122.820 0.066 0.000 1.883 578 A HA -0.265 4.056 4.320 0.002 0.000 0.217 578 A C 2.122 179.743 177.584 0.061 0.000 1.186 578 A CA 1.924 54.000 52.037 0.064 0.000 0.624 578 A CB -0.578 18.479 19.000 0.094 0.000 0.822 578 A HN 0.305 nan 8.150 nan 0.000 0.444 579 K N -0.593 119.849 120.400 0.070 0.000 2.103 579 K HA -0.238 4.083 4.320 0.002 0.000 0.207 579 K C 2.160 178.787 176.600 0.046 0.000 1.048 579 K CA 1.872 58.202 56.287 0.071 0.000 0.930 579 K CB -0.215 32.331 32.500 0.077 0.000 0.716 579 K HN 0.638 nan 8.250 nan 0.000 0.444 580 Q N 0.526 120.344 119.800 0.031 0.000 2.083 580 Q HA -0.067 4.274 4.340 0.002 0.000 0.198 580 Q C 2.207 178.210 176.000 0.005 0.000 0.969 580 Q CA 1.062 56.874 55.803 0.015 0.000 0.838 580 Q CB -0.037 28.705 28.738 0.007 0.000 0.900 580 Q HN 0.359 nan 8.270 nan 0.000 0.436 581 L N 0.739 121.961 121.223 -0.002 0.000 1.956 581 L HA -0.242 4.099 4.340 0.002 0.000 0.216 581 L C 2.557 179.425 176.870 -0.004 0.000 1.073 581 L CA 2.314 57.140 54.840 -0.022 0.000 0.762 581 L CB -0.961 41.077 42.059 -0.035 0.000 0.889 581 L HN 0.460 nan 8.230 nan 0.000 0.433 582 T N -2.746 111.821 114.554 0.022 0.000 2.737 582 T HA -0.271 4.080 4.350 0.002 0.000 0.269 582 T C 1.782 176.503 174.700 0.035 0.000 1.040 582 T CA 1.345 63.470 62.100 0.043 0.000 1.142 582 T CB -0.440 68.464 68.868 0.060 0.000 0.861 582 T HN 0.405 nan 8.240 nan 0.000 0.456 583 Q N 1.060 120.877 119.800 0.028 0.000 2.050 583 Q HA -0.008 4.333 4.340 0.002 0.000 0.202 583 Q C 2.785 178.790 176.000 0.007 0.000 0.980 583 Q CA 1.953 57.769 55.803 0.022 0.000 0.840 583 Q CB -1.026 27.725 28.738 0.022 0.000 0.898 583 Q HN 0.735 nan 8.270 nan 0.000 0.424 584 G N 0.712 109.511 108.800 -0.002 0.000 2.421 584 G HA2 -0.133 3.828 3.960 0.002 0.000 0.217 584 G HA3 -0.133 3.828 3.960 0.002 0.000 0.217 584 G C 1.537 176.424 174.900 -0.022 0.000 1.143 584 G CA 0.019 45.109 45.100 -0.017 0.000 0.784 584 G HN 0.194 nan 8.290 nan 0.000 0.541 585 L N 0.535 121.755 121.223 -0.005 0.000 2.187 585 L HA -0.115 4.226 4.340 0.002 0.000 0.213 585 L C 3.243 180.132 176.870 0.032 0.000 1.100 585 L CA 1.057 55.912 54.840 0.025 0.000 0.765 585 L CB -0.203 41.896 42.059 0.067 0.000 0.904 585 L HN 0.361 nan 8.230 nan 0.000 0.437 586 A N -0.423 122.408 122.820 0.017 0.000 1.970 586 A HA -0.150 4.171 4.320 0.002 0.000 0.216 586 A C 2.312 179.863 177.584 -0.055 0.000 1.170 586 A CA 1.582 53.630 52.037 0.020 0.000 0.645 586 A CB -0.651 18.369 19.000 0.033 0.000 0.816 586 A HN 0.502 nan 8.150 nan 0.000 0.447 587 T N -1.810 112.685 114.554 -0.099 0.000 2.962 587 T HA 0.044 4.395 4.350 0.002 0.000 0.270 587 T C 1.487 175.942 174.700 -0.408 0.000 1.088 587 T CA 1.175 63.153 62.100 -0.204 0.000 1.127 587 T CB -0.386 68.413 68.868 -0.116 0.000 0.883 587 T HN 0.291 nan 8.240 nan 0.000 0.493 588 L N 0.168 121.234 121.223 -0.261 0.000 2.591 588 L HA 0.186 4.527 4.340 0.002 0.000 0.228 588 L C 0.077 176.835 176.870 -0.186 0.000 1.133 588 L CA -0.108 54.598 54.840 -0.222 0.000 0.880 588 L CB -0.633 41.393 42.059 -0.055 0.000 1.033 588 L HN 0.418 nan 8.230 nan 0.000 0.450 589 H N -1.552 117.538 119.070 0.033 0.000 2.847 589 H HA -0.131 4.426 4.556 0.002 0.000 0.336 589 H C -0.427 174.919 175.328 0.031 0.000 1.221 589 H CA 0.157 56.221 56.048 0.026 0.000 1.162 589 H CB -2.087 27.685 29.762 0.016 0.000 1.566 589 H HN 0.284 nan 8.280 nan 0.000 0.430 590 C N 0.774 120.151 119.300 0.129 0.000 3.080 590 C HA 0.557 5.018 4.460 0.002 0.000 0.307 590 C C 0.265 175.315 174.990 0.100 0.000 1.311 590 C CA -0.738 58.348 59.018 0.114 0.000 1.533 590 C CB 2.709 30.585 27.740 0.228 0.000 1.970 590 C HN 0.611 nan 8.230 nan 0.000 0.467 591 Q N 0.566 120.397 119.800 0.051 0.000 2.416 591 Q HA 0.797 5.138 4.340 0.002 0.000 0.279 591 Q C -0.884 175.178 176.000 0.104 0.000 1.101 591 Q CA -0.562 55.286 55.803 0.075 0.000 0.830 591 Q CB 2.291 31.086 28.738 0.096 0.000 1.402 591 Q HN 0.846 nan 8.270 nan 0.000 0.445 592 A N 0.359 123.271 122.820 0.152 0.000 2.401 592 A HA 0.906 5.227 4.320 0.002 0.000 0.310 592 A C -1.470 176.244 177.584 0.217 0.000 1.075 592 A CA -0.435 51.704 52.037 0.171 0.000 0.746 592 A CB 1.692 20.778 19.000 0.144 0.000 1.277 592 A HN 0.681 nan 8.150 nan 0.000 0.425 593 A N 1.421 124.359 122.820 0.197 0.000 2.435 593 A HA 0.735 5.056 4.320 0.002 0.000 0.304 593 A C -1.012 176.652 177.584 0.133 0.000 1.064 593 A CA -0.454 51.714 52.037 0.218 0.000 0.727 593 A CB 0.871 20.041 19.000 0.283 0.000 1.284 593 A HN 0.638 nan 8.150 nan 0.000 0.415 594 I N 2.293 122.922 120.570 0.098 0.000 2.377 594 I HA 0.433 4.604 4.170 0.002 0.000 0.293 594 I C 0.687 176.861 176.117 0.094 0.000 0.987 594 I CA -0.075 61.287 61.300 0.102 0.000 1.185 594 I CB 1.127 39.213 38.000 0.143 0.000 1.341 594 I HN 0.766 nan 8.210 nan 0.000 0.455 595 S N 4.509 120.257 115.700 0.080 0.000 2.747 595 S HA 0.502 4.973 4.470 0.002 0.000 0.300 595 S C -0.081 174.591 174.600 0.119 0.000 1.121 595 S CA -0.597 57.641 58.200 0.064 0.000 0.995 595 S CB 1.426 64.612 63.200 -0.024 0.000 1.113 595 S HN 0.467 nan 8.310 nan 0.000 0.547 596 Q N -1.111 118.767 119.800 0.131 0.000 2.437 596 Q HA -0.193 4.148 4.340 0.002 0.000 0.274 596 Q C -0.663 175.448 176.000 0.184 0.000 1.165 596 Q CA 0.867 56.763 55.803 0.154 0.000 0.925 596 Q CB -2.198 26.599 28.738 0.099 0.000 1.327 596 Q HN 0.595 nan 8.270 nan 0.000 0.505 597 F N -0.361 119.621 119.950 0.053 0.000 2.456 597 F HA 0.460 4.988 4.527 0.002 0.000 0.358 597 F C 1.523 177.360 175.800 0.062 0.000 1.095 597 F CA 1.320 59.323 58.000 0.005 0.000 1.216 597 F CB 0.712 39.668 39.000 -0.073 0.000 1.125 597 F HN 0.182 nan 8.300 nan 0.000 0.549 598 G N 2.937 111.374 108.800 -0.606 0.000 2.260 598 G HA2 -0.244 3.717 3.960 0.002 0.000 0.179 598 G HA3 -0.244 3.717 3.960 0.002 0.000 0.179 598 G C 0.505 175.447 174.900 0.069 0.000 1.002 598 G CA 0.027 45.005 45.100 -0.203 0.000 0.677 598 G HN 0.807 nan 8.290 nan 0.000 0.486 599 C N 1.942 121.219 119.300 -0.038 0.000 2.674 599 C HA 0.534 4.995 4.460 0.002 0.000 0.276 599 C C 2.018 176.970 174.990 -0.063 0.000 1.300 599 C CA 0.559 59.555 59.018 -0.036 0.000 1.732 599 C CB -0.695 27.023 27.740 -0.036 0.000 2.076 599 C HN 0.859 nan 8.230 nan 0.000 0.548 600 S N 0.947 116.584 115.700 -0.105 0.000 2.600 600 S HA 0.382 4.853 4.470 0.002 0.000 0.265 600 S C 0.839 175.401 174.600 -0.064 0.000 1.325 600 S CA -0.399 57.751 58.200 -0.083 0.000 1.002 600 S CB 0.508 63.650 63.200 -0.096 0.000 0.921 600 S HN 0.383 nan 8.310 nan 0.000 0.554 601 L N 0.640 121.842 121.223 -0.035 0.000 2.042 601 L HA -0.064 4.277 4.340 0.002 0.000 0.210 601 L C 0.756 177.631 176.870 0.007 0.000 1.076 601 L CA 1.165 55.998 54.840 -0.010 0.000 0.749 601 L CB -0.365 41.692 42.059 -0.004 0.000 0.893 601 L HN 0.670 nan 8.230 nan 0.000 0.432 602 N N -1.478 117.226 118.700 0.005 0.000 2.791 602 N HA 0.174 4.916 4.740 0.002 0.000 0.265 602 N C -2.021 173.502 175.510 0.022 0.000 1.580 602 N CA -0.907 52.171 53.050 0.046 0.000 0.809 602 N CB 1.170 39.694 38.487 0.063 0.000 1.178 602 N HN -0.117 nan 8.380 nan 0.000 0.499 603 P HA -0.115 nan 4.420 nan 0.000 0.217 603 P C 1.040 178.188 177.300 -0.255 0.000 1.151 603 P CA 1.289 64.158 63.100 -0.385 0.000 0.849 603 P CB 0.106 31.339 31.700 -0.779 0.000 0.787 604 F N -1.092 118.880 119.950 0.038 0.000 2.456 604 F HA -0.030 4.498 4.527 0.002 0.000 0.298 604 F C 2.080 177.912 175.800 0.054 0.000 1.104 604 F CA 0.952 59.031 58.000 0.131 0.000 1.435 604 F CB -1.027 38.041 39.000 0.113 0.000 1.078 604 F HN -0.044 nan 8.300 nan 0.000 0.546 605 N N 0.343 119.139 118.700 0.160 0.000 2.043 605 N HA -0.221 4.520 4.740 0.002 0.000 0.193 605 N C 2.130 177.651 175.510 0.019 0.000 1.037 605 N CA 1.023 54.121 53.050 0.079 0.000 0.851 605 N CB -0.303 38.239 38.487 0.092 0.000 1.027 605 N HN 0.247 nan 8.380 nan 0.000 0.422 606 A N 1.222 124.081 122.820 0.066 0.000 1.917 606 A HA -0.153 4.168 4.320 0.002 0.000 0.219 606 A C 2.024 179.637 177.584 0.048 0.000 1.182 606 A CA 1.258 53.355 52.037 0.100 0.000 0.633 606 A CB -0.766 18.286 19.000 0.087 0.000 0.819 606 A HN 0.163 nan 8.150 nan 0.000 0.448 607 L N -0.146 121.110 121.223 0.054 0.000 2.263 607 L HA -0.184 4.158 4.340 0.002 0.000 0.216 607 L C 2.292 179.136 176.870 -0.043 0.000 1.111 607 L CA 1.621 56.487 54.840 0.043 0.000 0.773 607 L CB -0.413 41.702 42.059 0.093 0.000 0.906 607 L HN 0.283 nan 8.230 nan 0.000 0.439 608 K N -0.976 119.303 120.400 -0.202 0.000 2.148 608 K HA -0.075 4.246 4.320 0.002 0.000 0.204 608 K C 1.731 178.169 176.600 -0.270 0.000 1.050 608 K CA 1.122 57.230 56.287 -0.297 0.000 0.942 608 K CB -0.317 31.903 32.500 -0.468 0.000 0.724 608 K HN 0.518 nan 8.250 nan 0.000 0.446 609 H N -0.317 118.788 119.070 0.057 0.000 2.575 609 H HA 0.215 4.772 4.556 0.002 0.000 0.267 609 H C 0.713 176.067 175.328 0.044 0.000 0.966 609 H CA -0.027 56.048 56.048 0.046 0.000 1.165 609 H CB 0.372 30.159 29.762 0.042 0.000 1.433 609 H HN -0.011 nan 8.280 nan 0.000 0.544 610 L N 1.369 122.654 121.223 0.104 0.000 2.325 610 L HA 0.237 4.578 4.340 0.002 0.000 0.279 610 L C 0.258 177.162 176.870 0.056 0.000 1.054 610 L CA -0.317 54.575 54.840 0.086 0.000 0.804 610 L CB 1.569 43.678 42.059 0.083 0.000 1.200 610 L HN -0.113 nan 8.230 nan 0.000 0.436 611 T N 3.166 117.753 114.554 0.055 0.000 3.005 611 T HA 0.404 4.755 4.350 0.002 0.000 0.323 611 T C -0.224 174.502 174.700 0.044 0.000 1.131 611 T CA -0.335 61.790 62.100 0.042 0.000 0.977 611 T CB 0.114 69.007 68.868 0.042 0.000 1.055 611 T HN 0.397 nan 8.240 nan 0.000 0.562 612 V N 2.216 122.146 119.914 0.027 0.000 2.789 612 V HA 0.601 4.722 4.120 0.002 0.000 0.311 612 V C -0.085 175.991 176.094 -0.030 0.000 1.073 612 V CA -0.962 61.355 62.300 0.028 0.000 0.921 612 V CB 2.187 34.030 31.823 0.034 0.000 1.009 612 V HN 0.433 nan 8.190 nan 0.000 0.426 613 Q N 2.565 122.334 119.800 -0.052 0.000 2.481 613 Q HA 0.479 4.821 4.340 0.002 0.000 0.219 613 Q C -0.306 175.452 176.000 -0.403 0.000 0.920 613 Q CA 0.913 56.554 55.803 -0.270 0.000 0.915 613 Q CB 0.351 28.840 28.738 -0.415 0.000 1.057 613 Q HN 0.791 nan 8.270 nan 0.000 0.581 614 F N 0.439 120.384 119.950 -0.008 0.000 2.420 614 F HA 0.434 4.962 4.527 0.002 0.000 0.342 614 F C -0.279 175.482 175.800 -0.065 0.000 1.113 614 F CA -1.145 56.851 58.000 -0.008 0.000 1.059 614 F CB 0.978 40.035 39.000 0.094 0.000 1.128 614 F HN -0.100 nan 8.300 nan 0.000 0.475 615 I N 3.279 123.850 120.570 0.002 0.000 2.382 615 I HA 0.241 4.412 4.170 0.002 0.000 0.286 615 I C -0.297 175.753 176.117 -0.111 0.000 1.002 615 I CA -1.442 59.746 61.300 -0.187 0.000 1.135 615 I CB 1.558 39.216 38.000 -0.569 0.000 1.288 615 I HN 0.481 nan 8.210 nan 0.000 0.448 616 K N 7.094 127.470 120.400 -0.040 0.000 2.240 616 K HA 0.582 4.903 4.320 0.002 0.000 0.271 616 K C -0.642 176.002 176.600 0.073 0.000 1.018 616 K CA -0.399 55.886 56.287 -0.004 0.000 0.874 616 K CB 0.794 33.275 32.500 -0.031 0.000 1.098 616 K HN 0.496 nan 8.250 nan 0.000 0.458 617 I N 3.077 123.699 120.570 0.087 0.000 2.519 617 I HA 0.014 4.185 4.170 0.002 0.000 0.287 617 I C 0.440 176.721 176.117 0.273 0.000 1.047 617 I CA -0.437 60.966 61.300 0.172 0.000 1.381 617 I CB 0.970 39.014 38.000 0.074 0.000 1.417 617 I HN 0.727 nan 8.210 nan 0.000 0.540 618 D N 3.821 124.460 120.400 0.398 0.000 2.443 618 D HA 0.038 4.680 4.640 0.002 0.000 0.239 618 D C 1.273 177.805 176.300 0.387 0.000 1.136 618 D CA 0.529 54.752 54.000 0.373 0.000 0.879 618 D CB 1.407 42.404 40.800 0.328 0.000 1.195 618 D HN 0.642 nan 8.370 nan 0.000 0.443 619 G N 1.443 110.412 108.800 0.282 0.000 2.448 619 G HA2 -0.260 3.701 3.960 0.002 0.000 0.219 619 G HA3 -0.260 3.701 3.960 0.002 0.000 0.219 619 G C 1.536 176.453 174.900 0.028 0.000 1.127 619 G CA 1.017 46.230 45.100 0.188 0.000 0.766 619 G HN 0.574 nan 8.290 nan 0.000 0.552 620 S N 0.516 116.189 115.700 -0.046 0.000 2.420 620 S HA -0.148 4.323 4.470 0.002 0.000 0.237 620 S C 1.980 176.453 174.600 -0.212 0.000 1.023 620 S CA 1.258 59.343 58.200 -0.191 0.000 0.991 620 S CB -0.584 62.434 63.200 -0.303 0.000 0.792 620 S HN 0.243 nan 8.310 nan 0.000 0.488 621 F N 1.607 121.576 119.950 0.032 0.000 2.325 621 F HA 0.178 4.706 4.527 0.002 0.000 0.299 621 F C 1.384 177.213 175.800 0.047 0.000 1.090 621 F CA 0.365 58.394 58.000 0.048 0.000 1.392 621 F CB -0.154 38.893 39.000 0.078 0.000 1.053 621 F HN 0.066 nan 8.300 nan 0.000 0.521 622 V N 1.302 121.342 119.914 0.210 0.000 2.525 622 V HA 0.187 4.308 4.120 0.002 0.000 0.326 622 V C -0.288 175.839 176.094 0.054 0.000 1.477 622 V CA -0.009 62.380 62.300 0.149 0.000 1.579 622 V CB -1.014 30.929 31.823 0.200 0.000 1.489 622 V HN 0.188 nan 8.190 nan 0.000 0.541 623 Q N 0.172 119.987 119.800 0.025 0.000 2.359 623 Q HA 0.368 4.709 4.340 0.002 0.000 0.274 623 Q C -0.566 175.433 176.000 -0.001 0.000 1.074 623 Q CA -0.903 54.888 55.803 -0.020 0.000 0.810 623 Q CB 2.198 30.898 28.738 -0.065 0.000 1.342 623 Q HN 0.309 nan 8.270 nan 0.000 0.427 624 D N 1.585 121.983 120.400 -0.004 0.000 2.735 624 D HA -0.195 4.446 4.640 0.002 0.000 0.235 624 D C -0.082 176.230 176.300 0.021 0.000 1.175 624 D CA 0.660 54.662 54.000 0.004 0.000 0.683 624 D CB -0.420 40.376 40.800 -0.007 0.000 1.008 624 D HN 0.589 nan 8.370 nan 0.000 0.416 625 L N 0.470 121.711 121.223 0.031 0.000 2.509 625 L HA -0.039 4.302 4.340 0.002 0.000 0.222 625 L C 2.202 179.093 176.870 0.036 0.000 1.123 625 L CA 0.367 55.234 54.840 0.045 0.000 0.856 625 L CB -0.186 41.908 42.059 0.058 0.000 0.985 625 L HN 0.285 nan 8.230 nan 0.000 0.456 626 N N -0.226 118.489 118.700 0.026 0.000 2.272 626 N HA -0.210 4.531 4.740 0.002 0.000 0.185 626 N C 0.676 176.199 175.510 0.022 0.000 1.014 626 N CA 0.783 53.846 53.050 0.021 0.000 0.870 626 N CB -0.289 38.207 38.487 0.015 0.000 0.975 626 N HN 0.446 nan 8.380 nan 0.000 0.433 627 Q N 0.902 120.715 119.800 0.022 0.000 2.313 627 Q HA 0.081 4.422 4.340 0.002 0.000 0.266 627 Q C 1.341 177.359 176.000 0.029 0.000 0.989 627 Q CA -0.175 55.641 55.803 0.022 0.000 0.890 627 Q CB 2.329 31.079 28.738 0.019 0.000 1.200 627 Q HN 0.142 nan 8.270 nan 0.000 0.396 628 V N 2.913 122.843 119.914 0.027 0.000 2.343 628 V HA -0.269 3.852 4.120 0.002 0.000 0.247 628 V C 1.780 177.896 176.094 0.036 0.000 1.051 628 V CA 2.525 64.844 62.300 0.031 0.000 1.036 628 V CB -0.284 31.555 31.823 0.026 0.000 0.654 628 V HN 0.964 nan 8.190 nan 0.000 0.451 629 E N 0.178 120.398 120.200 0.033 0.000 2.077 629 E HA -0.283 4.069 4.350 0.002 0.000 0.193 629 E C 2.011 178.642 176.600 0.053 0.000 0.989 629 E CA 1.792 58.215 56.400 0.038 0.000 0.800 629 E CB -0.211 29.508 29.700 0.031 0.000 0.746 629 E HN 0.717 nan 8.360 nan 0.000 0.452 630 N N 0.921 119.654 118.700 0.055 0.000 2.120 630 N HA -0.182 4.559 4.740 0.002 0.000 0.188 630 N C 1.849 177.415 175.510 0.093 0.000 1.024 630 N CA 1.398 54.495 53.050 0.078 0.000 0.852 630 N CB -0.363 38.164 38.487 0.066 0.000 1.003 630 N HN 0.380 nan 8.380 nan 0.000 0.424 631 Q N 0.523 120.367 119.800 0.073 0.000 2.112 631 Q HA -0.148 4.194 4.340 0.002 0.000 0.206 631 Q C 1.509 177.550 176.000 0.068 0.000 0.987 631 Q CA 0.945 56.791 55.803 0.071 0.000 0.858 631 Q CB -0.124 28.648 28.738 0.058 0.000 0.905 631 Q HN 0.329 nan 8.270 nan 0.000 0.420 632 E N 0.944 121.180 120.200 0.060 0.000 2.051 632 E HA -0.127 4.224 4.350 0.002 0.000 0.192 632 E C 2.049 178.689 176.600 0.066 0.000 0.991 632 E CA 0.784 57.216 56.400 0.053 0.000 0.799 632 E CB -0.212 29.515 29.700 0.044 0.000 0.748 632 E HN 0.397 nan 8.360 nan 0.000 0.449 633 I N 0.846 121.470 120.570 0.091 0.000 2.099 633 I HA -0.308 3.863 4.170 0.002 0.000 0.239 633 I C 2.690 178.879 176.117 0.121 0.000 1.066 633 I CA 1.036 62.413 61.300 0.128 0.000 1.324 633 I CB -0.381 37.733 38.000 0.189 0.000 1.037 633 I HN 0.127 nan 8.210 nan 0.000 0.401 634 L N 0.814 122.115 121.223 0.130 0.000 2.012 634 L HA -0.271 4.070 4.340 0.002 0.000 0.210 634 L C 2.727 179.617 176.870 0.033 0.000 1.073 634 L CA 1.676 56.561 54.840 0.075 0.000 0.748 634 L CB -0.366 41.760 42.059 0.111 0.000 0.891 634 L HN 0.236 nan 8.230 nan 0.000 0.431 635 K N -0.496 119.929 120.400 0.043 0.000 2.097 635 K HA -0.163 4.159 4.320 0.002 0.000 0.206 635 K C 1.841 178.453 176.600 0.019 0.000 1.049 635 K CA 1.359 57.660 56.287 0.025 0.000 0.933 635 K CB -0.223 32.292 32.500 0.025 0.000 0.717 635 K HN 0.507 nan 8.250 nan 0.000 0.442 636 G N 1.598 110.414 108.800 0.027 0.000 2.402 636 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 636 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 636 G C 1.510 176.432 174.900 0.037 0.000 1.162 636 G CA 0.246 45.359 45.100 0.021 0.000 0.777 636 G HN 0.218 nan 8.290 nan 0.000 0.539 637 L N 0.294 121.547 121.223 0.051 0.000 2.013 637 L HA -0.115 4.226 4.340 0.002 0.000 0.212 637 L C 2.857 179.798 176.870 0.119 0.000 1.073 637 L CA 1.488 56.387 54.840 0.098 0.000 0.753 637 L CB -0.230 41.771 42.059 -0.098 0.000 0.890 637 L HN 0.256 nan 8.230 nan 0.000 0.432 638 I N -0.872 119.723 120.570 0.041 0.000 2.439 638 I HA -0.198 3.973 4.170 0.002 0.000 0.251 638 I C 2.713 178.870 176.117 0.065 0.000 1.139 638 I CA 0.800 62.122 61.300 0.036 0.000 1.438 638 I CB -0.520 37.481 38.000 0.003 0.000 1.085 638 I HN 0.235 nan 8.210 nan 0.000 0.427 639 A N 0.724 123.570 122.820 0.044 0.000 1.877 639 A HA -0.249 4.072 4.320 0.002 0.000 0.216 639 A C 2.325 179.919 177.584 0.017 0.000 1.186 639 A CA 1.859 53.909 52.037 0.022 0.000 0.620 639 A CB -0.555 18.436 19.000 -0.015 0.000 0.822 639 A HN 0.442 nan 8.150 nan 0.000 0.443 640 E N -0.278 119.922 120.200 -0.001 0.000 2.047 640 E HA -0.113 4.238 4.350 0.002 0.000 0.191 640 E C 1.985 178.622 176.600 0.063 0.000 0.987 640 E CA 0.779 57.127 56.400 -0.088 0.000 0.799 640 E CB -0.213 29.262 29.700 -0.376 0.000 0.752 640 E HN 0.577 nan 8.360 nan 0.000 0.449 641 L N 0.218 121.583 121.223 0.235 0.000 2.064 641 L HA -0.316 4.025 4.340 0.002 0.000 0.216 641 L C 2.600 179.545 176.870 0.126 0.000 1.077 641 L CA 2.045 57.008 54.840 0.205 0.000 0.766 641 L CB -0.639 41.462 42.059 0.071 0.000 0.890 641 L HN 0.416 nan 8.230 nan 0.000 0.435 642 H N -0.838 118.229 119.070 -0.006 0.000 2.423 642 H HA -0.191 4.366 4.556 0.002 0.000 0.297 642 H C 2.165 177.473 175.328 -0.033 0.000 1.075 642 H CA 1.000 57.028 56.048 -0.033 0.000 1.342 642 H CB 0.416 30.148 29.762 -0.049 0.000 1.395 642 H HN 0.181 nan 8.280 nan 0.000 0.530 643 E N 0.252 120.508 120.200 0.093 0.000 2.265 643 E HA -0.124 4.228 4.350 0.002 0.000 0.196 643 E C 1.108 177.729 176.600 0.035 0.000 0.996 643 E CA 0.791 57.193 56.400 0.003 0.000 0.832 643 E CB 0.159 29.824 29.700 -0.059 0.000 0.756 643 E HN 0.510 nan 8.360 nan 0.000 0.491 644 Q N 0.435 120.274 119.800 0.065 0.000 2.212 644 Q HA 0.040 4.381 4.340 0.002 0.000 0.213 644 Q C -0.190 175.830 176.000 0.035 0.000 0.874 644 Q CA 0.075 55.910 55.803 0.055 0.000 0.965 644 Q CB 0.350 29.145 28.738 0.096 0.000 1.074 644 Q HN 0.353 nan 8.270 nan 0.000 0.473 645 Q N -0.613 119.220 119.800 0.056 0.000 2.405 645 Q HA -0.215 4.126 4.340 0.002 0.000 0.265 645 Q C -0.411 175.549 176.000 -0.067 0.000 1.096 645 Q CA 1.053 56.861 55.803 0.009 0.000 0.982 645 Q CB -1.679 27.058 28.738 -0.001 0.000 1.426 645 Q HN 0.199 nan 8.270 nan 0.000 0.527 646 K N 1.080 121.440 120.400 -0.067 0.000 2.098 646 K HA 0.528 4.849 4.320 0.002 0.000 0.257 646 K C 0.707 177.213 176.600 -0.157 0.000 0.999 646 K CA -0.634 55.575 56.287 -0.130 0.000 0.924 646 K CB 0.762 33.186 32.500 -0.127 0.000 1.028 646 K HN 0.202 nan 8.250 nan 0.000 0.466 647 L N 1.801 122.916 121.223 -0.180 0.000 2.265 647 L HA 0.240 4.581 4.340 0.002 0.000 0.289 647 L C 0.232 177.119 176.870 0.027 0.000 1.033 647 L CA -0.838 53.961 54.840 -0.068 0.000 0.814 647 L CB 1.031 43.095 42.059 0.008 0.000 1.203 647 L HN 0.527 nan 8.230 nan 0.000 0.423 648 S N 3.957 119.659 115.700 0.003 0.000 2.531 648 S HA 0.552 5.023 4.470 0.002 0.000 0.279 648 S C -0.154 174.510 174.600 0.106 0.000 1.305 648 S CA -0.550 57.654 58.200 0.007 0.000 1.058 648 S CB 0.895 64.078 63.200 -0.029 0.000 0.899 648 S HN 0.446 nan 8.310 nan 0.000 0.493 649 I N 2.792 123.405 120.570 0.072 0.000 2.404 649 I HA 0.429 4.601 4.170 0.002 0.000 0.293 649 I C -0.787 175.349 176.117 0.032 0.000 0.992 649 I CA -1.047 60.289 61.300 0.059 0.000 1.149 649 I CB 1.803 39.760 38.000 -0.072 0.000 1.315 649 I HN 0.365 nan 8.210 nan 0.000 0.446 650 V N 7.688 127.632 119.914 0.050 0.000 2.487 650 V HA 0.452 4.573 4.120 0.002 0.000 0.298 650 V C -2.301 173.826 176.094 0.055 0.000 1.028 650 V CA -1.540 60.804 62.300 0.072 0.000 0.860 650 V CB 1.989 33.868 31.823 0.093 0.000 0.991 650 V HN 0.579 nan 8.190 nan 0.000 0.427 651 P HA 0.638 nan 4.420 nan 0.000 0.283 651 P C -0.509 176.837 177.300 0.077 0.000 1.278 651 P CA -0.657 62.379 63.100 -0.105 0.000 0.834 651 P CB 0.524 32.040 31.700 -0.306 0.000 1.150 652 F N -3.423 116.571 119.950 0.073 0.000 2.965 652 F HA -0.172 4.356 4.527 0.002 0.000 0.287 652 F C 0.061 175.915 175.800 0.089 0.000 0.790 652 F CA -0.049 57.999 58.000 0.081 0.000 1.279 652 F CB -2.717 36.322 39.000 0.065 0.000 1.409 652 F HN -0.081 nan 8.300 nan 0.000 0.446 653 V N 0.726 120.754 119.914 0.189 0.000 2.400 653 V HA 0.043 4.164 4.120 0.002 0.000 0.263 653 V C 1.164 177.377 176.094 0.198 0.000 1.026 653 V CA 0.494 62.889 62.300 0.159 0.000 1.077 653 V CB 0.777 32.687 31.823 0.145 0.000 1.054 653 V HN 0.215 nan 8.190 nan 0.000 0.477 654 E N 2.526 122.820 120.200 0.157 0.000 2.501 654 E HA 0.212 4.563 4.350 0.002 0.000 0.201 654 E C 0.394 177.066 176.600 0.119 0.000 1.016 654 E CA 0.285 56.807 56.400 0.203 0.000 0.920 654 E CB 0.614 30.425 29.700 0.184 0.000 1.023 654 E HN 0.931 nan 8.360 nan 0.000 0.474 655 S N -2.691 112.913 115.700 -0.160 0.000 2.597 655 S HA 0.578 5.049 4.470 0.002 0.000 0.274 655 S C 0.854 174.846 174.600 -1.012 0.000 1.132 655 S CA -0.419 57.488 58.200 -0.488 0.000 0.835 655 S CB 0.695 63.797 63.200 -0.162 0.000 1.092 655 S HN -0.068 nan 8.310 nan 0.000 0.457 656 A N 2.343 124.414 122.820 -1.248 0.000 1.869 656 A HA -0.067 4.254 4.320 0.002 0.000 0.218 656 A C 2.545 179.946 177.584 -0.304 0.000 1.203 656 A CA 2.962 54.581 52.037 -0.696 0.000 0.638 656 A CB -1.815 17.055 19.000 -0.217 0.000 0.831 656 A HN 1.817 nan 8.150 nan 0.000 0.450 657 S N -0.712 114.870 115.700 -0.198 0.000 2.407 657 S HA -0.243 4.228 4.470 0.002 0.000 0.244 657 S C 1.874 176.433 174.600 -0.069 0.000 1.077 657 S CA 2.545 60.687 58.200 -0.097 0.000 1.159 657 S CB -0.865 62.296 63.200 -0.064 0.000 1.045 657 S HN 0.477 nan 8.310 nan 0.000 0.438 658 V N 2.147 122.010 119.914 -0.085 0.000 2.407 658 V HA -0.114 4.008 4.120 0.002 0.000 0.248 658 V C 2.416 178.512 176.094 0.004 0.000 1.055 658 V CA 1.874 64.162 62.300 -0.020 0.000 1.049 658 V CB -0.881 30.942 31.823 -0.000 0.000 0.662 658 V HN 0.586 nan 8.190 nan 0.000 0.455 659 L N 0.473 121.667 121.223 -0.049 0.000 1.990 659 L HA -0.230 4.111 4.340 0.002 0.000 0.213 659 L C 2.644 179.570 176.870 0.092 0.000 1.072 659 L CA 2.098 56.954 54.840 0.026 0.000 0.755 659 L CB -0.623 41.430 42.059 -0.009 0.000 0.889 659 L HN 0.304 nan 8.230 nan 0.000 0.432 660 A N -0.604 122.244 122.820 0.048 0.000 1.896 660 A HA -0.318 4.003 4.320 0.002 0.000 0.220 660 A C 2.213 179.881 177.584 0.141 0.000 1.206 660 A CA 2.899 54.983 52.037 0.079 0.000 0.647 660 A CB -1.467 17.544 19.000 0.018 0.000 0.828 660 A HN 0.591 nan 8.150 nan 0.000 0.455 661 T N 0.087 114.698 114.554 0.096 0.000 2.929 661 T HA -0.026 4.326 4.350 0.002 0.000 0.271 661 T C 1.618 176.391 174.700 0.121 0.000 1.085 661 T CA 1.387 63.547 62.100 0.101 0.000 1.125 661 T CB -0.267 68.644 68.868 0.072 0.000 0.874 661 T HN 0.395 nan 8.240 nan 0.000 0.494 662 L N -1.721 119.584 121.223 0.136 0.000 2.298 662 L HA 0.212 4.553 4.340 0.002 0.000 0.209 662 L C 2.341 179.291 176.870 0.132 0.000 1.084 662 L CA 0.331 55.242 54.840 0.119 0.000 0.816 662 L CB -0.354 41.772 42.059 0.113 0.000 0.967 662 L HN 0.301 nan 8.230 nan 0.000 0.460 663 W N 1.726 123.042 121.300 0.027 0.000 2.335 663 W HA -0.303 4.358 4.660 0.002 0.000 0.311 663 W C 2.783 179.316 176.519 0.023 0.000 1.213 663 W CA 2.094 59.452 57.345 0.022 0.000 1.274 663 W CB -0.026 29.445 29.460 0.020 0.000 1.148 663 W HN 0.131 nan 8.180 nan 0.000 0.498 664 Q N 0.554 120.567 119.800 0.354 0.000 2.096 664 Q HA -0.249 4.092 4.340 0.002 0.000 0.208 664 Q C 2.148 178.167 176.000 0.032 0.000 0.993 664 Q CA 2.965 58.895 55.803 0.211 0.000 0.862 664 Q CB -0.874 27.975 28.738 0.185 0.000 0.915 664 Q HN 0.270 nan 8.270 nan 0.000 0.416 665 A N -1.393 121.443 122.820 0.027 0.000 2.121 665 A HA 0.232 4.553 4.320 0.002 0.000 0.218 665 A C 1.674 179.222 177.584 -0.059 0.000 1.154 665 A CA 1.296 53.333 52.037 -0.000 0.000 0.679 665 A CB -0.581 18.436 19.000 0.029 0.000 0.795 665 A HN 0.813 nan 8.150 nan 0.000 0.458 666 G N -2.501 106.209 108.800 -0.149 0.000 2.184 666 G HA2 0.170 4.131 3.960 0.002 0.000 0.206 666 G HA3 0.170 4.131 3.960 0.002 0.000 0.206 666 G C 0.476 175.261 174.900 -0.190 0.000 0.995 666 G CA 0.166 45.138 45.100 -0.213 0.000 0.651 666 G HN 1.662 nan 8.290 nan 0.000 0.511 667 A N 0.623 123.370 122.820 -0.122 0.000 2.591 667 A HA 0.445 4.766 4.320 0.002 0.000 0.244 667 A C 1.657 179.170 177.584 -0.119 0.000 1.031 667 A CA 2.188 54.184 52.037 -0.069 0.000 0.767 667 A CB 0.168 19.166 19.000 -0.003 0.000 0.942 667 A HN 1.583 nan 8.150 nan 0.000 0.514 668 T N 2.180 116.679 114.554 -0.092 0.000 3.009 668 T HA 0.155 4.506 4.350 0.002 0.000 0.258 668 T C 0.291 174.839 174.700 -0.253 0.000 1.063 668 T CA 1.062 63.059 62.100 -0.172 0.000 1.139 668 T CB -0.244 68.530 68.868 -0.157 0.000 0.890 668 T HN 0.540 nan 8.240 nan 0.000 0.471 669 Y N 0.420 120.725 120.300 0.008 0.000 2.602 669 Y HA 0.684 5.235 4.550 0.002 0.000 0.342 669 Y C 0.011 175.916 175.900 0.009 0.000 1.029 669 Y CA -1.638 56.477 58.100 0.025 0.000 1.080 669 Y CB 1.764 40.236 38.460 0.020 0.000 1.284 669 Y HN 0.217 nan 8.280 nan 0.000 0.485 670 I N -0.628 120.058 120.570 0.193 0.000 3.191 670 I HA 0.758 4.930 4.170 0.002 0.000 0.313 670 I C -1.577 174.574 176.117 0.055 0.000 1.193 670 I CA -1.126 60.238 61.300 0.108 0.000 0.968 670 I CB 2.715 40.784 38.000 0.114 0.000 1.262 670 I HN 0.633 nan 8.210 nan 0.000 0.456 671 Q N 1.585 121.390 119.800 0.010 0.000 2.386 671 Q HA 0.709 5.050 4.340 0.002 0.000 0.274 671 Q C -1.528 174.446 176.000 -0.043 0.000 1.011 671 Q CA -0.538 55.234 55.803 -0.051 0.000 0.867 671 Q CB 2.611 31.272 28.738 -0.129 0.000 1.409 671 Q HN 1.291 nan 8.270 nan 0.000 0.395 672 G N 0.977 109.765 108.800 -0.020 0.000 2.368 672 G HA2 0.092 4.053 3.960 0.002 0.000 0.293 672 G HA3 0.092 4.053 3.960 0.002 0.000 0.293 672 G C -1.469 173.509 174.900 0.131 0.000 1.467 672 G CA -0.554 44.583 45.100 0.062 0.000 0.804 672 G HN 0.681 nan 8.290 nan 0.000 0.535 673 Y N -0.424 119.915 120.300 0.064 0.000 2.457 673 Y HA 0.035 4.586 4.550 0.002 0.000 0.292 673 Y C 2.271 178.226 175.900 0.092 0.000 1.125 673 Y CA 1.565 59.703 58.100 0.065 0.000 1.254 673 Y CB 0.190 38.704 38.460 0.090 0.000 1.012 673 Y HN 0.600 nan 8.280 nan 0.000 0.555 674 Y N -0.606 119.735 120.300 0.068 0.000 2.439 674 Y HA -0.133 4.418 4.550 0.002 0.000 0.292 674 Y C 1.080 176.964 175.900 -0.027 0.000 1.130 674 Y CA 0.944 59.049 58.100 0.009 0.000 1.254 674 Y CB -0.031 38.466 38.460 0.062 0.000 1.000 674 Y HN 0.074 nan 8.280 nan 0.000 0.554 675 L N -0.309 120.903 121.223 -0.017 0.000 2.189 675 L HA 0.172 4.513 4.340 0.002 0.000 0.199 675 L C 0.129 176.883 176.870 -0.193 0.000 1.074 675 L CA 0.886 55.661 54.840 -0.109 0.000 0.783 675 L CB -0.575 41.453 42.059 -0.052 0.000 0.955 675 L HN 0.090 nan 8.230 nan 0.000 0.460 676 Q N -0.964 118.708 119.800 -0.212 0.000 2.598 676 Q HA 0.346 4.687 4.340 0.002 0.000 0.237 676 Q C -0.521 175.429 176.000 -0.084 0.000 0.914 676 Q CA 0.187 55.865 55.803 -0.209 0.000 1.065 676 Q CB 1.711 30.260 28.738 -0.315 0.000 1.586 676 Q HN 0.253 nan 8.270 nan 0.000 0.484 677 G N 2.688 111.455 108.800 -0.054 0.000 2.653 677 G HA2 0.458 4.420 3.960 0.002 0.000 0.265 677 G HA3 0.458 4.420 3.960 0.002 0.000 0.265 677 G C -2.452 172.552 174.900 0.174 0.000 1.237 677 G CA -0.720 44.578 45.100 0.329 0.000 0.946 677 G HN 0.266 nan 8.290 nan 0.000 0.522 678 P HA 0.219 nan 4.420 nan 0.000 0.271 678 P C -0.333 177.040 177.300 0.121 0.000 1.226 678 P CA 0.034 63.202 63.100 0.113 0.000 0.765 678 P CB 1.344 33.085 31.700 0.068 0.000 0.835 679 S N 2.377 118.157 115.700 0.133 0.000 2.600 679 S HA 0.242 4.713 4.470 0.002 0.000 0.300 679 S C 1.040 175.739 174.600 0.165 0.000 1.087 679 S CA -0.478 57.800 58.200 0.130 0.000 0.965 679 S CB 1.361 64.633 63.200 0.120 0.000 1.089 679 S HN 0.323 nan 8.310 nan 0.000 0.496 680 Q N 0.629 120.510 119.800 0.135 0.000 2.224 680 Q HA 0.202 4.543 4.340 0.002 0.000 0.203 680 Q C 0.506 176.631 176.000 0.209 0.000 0.970 680 Q CA 1.352 57.251 55.803 0.159 0.000 0.865 680 Q CB 0.020 28.819 28.738 0.101 0.000 0.922 680 Q HN 0.728 nan 8.270 nan 0.000 0.445 681 A N -0.253 122.623 122.820 0.092 0.000 2.469 681 A HA 0.559 4.880 4.320 0.002 0.000 0.299 681 A C -0.823 176.570 177.584 -0.318 0.000 1.098 681 A CA -0.768 51.202 52.037 -0.113 0.000 0.737 681 A CB 1.006 19.970 19.000 -0.060 0.000 1.312 681 A HN 0.149 nan 8.150 nan 0.000 0.414 682 M N 2.166 121.343 119.600 -0.705 0.000 3.254 682 M HA 0.108 4.589 4.480 0.002 0.000 0.257 682 M C -0.437 175.822 176.300 -0.068 0.000 1.490 682 M CA 0.029 54.865 55.300 -0.773 0.000 1.620 682 M CB -0.532 31.230 32.600 -1.398 0.000 1.157 682 M HN 0.656 nan 8.290 nan 0.000 0.541 683 D N 0.281 120.727 120.400 0.078 0.000 2.262 683 D HA -0.019 4.623 4.640 0.002 0.000 0.212 683 D C 0.214 176.635 176.300 0.202 0.000 0.964 683 D CA 0.470 54.552 54.000 0.137 0.000 0.875 683 D CB 0.084 40.938 40.800 0.090 0.000 0.996 683 D HN 0.439 nan 8.370 nan 0.000 0.497 684 Y N 2.033 122.400 120.300 0.111 0.000 2.996 684 Y HA -0.157 4.394 4.550 0.002 0.000 0.347 684 Y C 0.298 176.097 175.900 -0.168 0.000 1.276 684 Y CA -0.053 57.970 58.100 -0.129 0.000 1.601 684 Y CB 0.301 38.514 38.460 -0.413 0.000 1.193 684 Y HN -0.186 nan 8.280 nan 0.000 0.582 685 D N 5.672 125.667 120.400 -0.675 0.000 2.339 685 D HA 0.057 4.698 4.640 0.002 0.000 0.241 685 D C -0.435 175.480 176.300 -0.641 0.000 1.183 685 D CA -0.048 53.696 54.000 -0.427 0.000 0.859 685 D CB 0.078 40.697 40.800 -0.301 0.000 1.067 685 D HN 0.454 nan 8.370 nan 0.000 0.484 686 F N 1.922 121.777 119.950 -0.159 0.000 2.664 686 F HA 0.159 4.687 4.527 0.002 0.000 0.301 686 F C 0.800 176.591 175.800 -0.015 0.000 1.126 686 F CA -0.108 57.874 58.000 -0.030 0.000 1.373 686 F CB 0.027 39.084 39.000 0.094 0.000 1.042 686 F HN 0.184 nan 8.300 nan 0.000 0.535 687 S N 0.000 115.729 115.700 0.048 0.000 2.498 687 S HA 0.000 4.471 4.470 0.002 0.000 0.327 687 S CA 0.000 58.224 58.200 0.040 0.000 1.107 687 S CB 0.000 63.228 63.200 0.046 0.000 0.593 687 S HN 0.000 nan 8.310 nan 0.000 0.517