REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fh4_1_B DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY RXXXXQGQII DATA SEQUENCE YNWQGAQSTQ DEVAASAILT AQLDEELGGT PVQSRVVQGK EPAHLMSLFG DATA SEQUENCE GKPMIIYKGG TXXXXXQTAP ASTRLFQVRA NSAGATRAVE VLPKAGALNS DATA SEQUENCE NDAFVLKTPS AAYLWVGTGA SEAEKTGAQE LLRVLRAQPV QVAEGSEPDG DATA SEQUENCE FWEALGGKAA YRTSPRLKDK KMDAHPPRLF ACSNKIGRFV IEEVPGELMQ DATA SEQUENCE EDLATDDVML LDTWDQVFVW VGKDSQEEEK TEALTSAKRY IETDPANRDR DATA SEQUENCE RTPITVVKQG FEPPSFVGWF LGWDDDYW 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.397 176.300 0.162 0.000 2.045 414 D CA 0.000 54.114 54.000 0.189 0.000 0.868 414 D CB 0.000 41.009 40.800 0.348 0.000 0.688 415 D N 2.241 122.702 120.400 0.101 0.000 2.368 415 D HA 0.118 4.757 4.640 -0.000 0.000 0.250 415 D C 1.396 177.698 176.300 0.002 0.000 1.142 415 D CA 0.652 54.678 54.000 0.042 0.000 0.925 415 D CB -0.618 40.202 40.800 0.034 0.000 0.896 415 D HN 0.708 nan 8.370 nan 0.000 0.525 416 G N 0.309 109.116 108.800 0.012 0.000 2.179 416 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 416 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 416 G C 0.913 175.818 174.900 0.008 0.000 1.010 416 G CA 0.923 45.916 45.100 -0.178 0.000 0.736 416 G HN 0.546 nan 8.290 nan 0.000 0.513 417 T N -1.970 112.692 114.554 0.179 0.000 3.044 417 T HA 0.470 4.820 4.350 -0.000 0.000 0.250 417 T C 1.825 176.632 174.700 0.179 0.000 1.081 417 T CA 0.992 63.171 62.100 0.131 0.000 1.040 417 T CB 0.614 69.530 68.868 0.081 0.000 0.962 417 T HN 1.252 nan 8.240 nan 0.000 0.506 418 G N 1.975 110.938 108.800 0.271 0.000 2.647 418 G HA2 0.369 4.329 3.960 -0.000 0.000 0.271 418 G HA3 0.369 4.329 3.960 -0.000 0.000 0.271 418 G C -0.236 174.690 174.900 0.044 0.000 1.300 418 G CA -0.742 44.368 45.100 0.016 0.000 0.997 418 G HN 0.733 nan 8.290 nan 0.000 0.533 419 Q N -1.130 118.619 119.800 -0.085 0.000 2.235 419 Q HA 0.592 4.931 4.340 -0.000 0.000 0.250 419 Q C -0.642 175.356 176.000 -0.003 0.000 0.909 419 Q CA -0.660 55.138 55.803 -0.009 0.000 0.910 419 Q CB 1.212 29.938 28.738 -0.021 0.000 1.223 419 Q HN 0.548 nan 8.270 nan 0.000 0.432 420 K N 1.449 121.900 120.400 0.086 0.000 2.477 420 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 420 K C -0.996 175.598 176.600 -0.010 0.000 0.952 420 K CA -0.932 55.403 56.287 0.079 0.000 0.826 420 K CB 2.021 34.602 32.500 0.135 0.000 1.331 420 K HN 0.562 nan 8.250 nan 0.000 0.437 421 Q N 1.854 121.580 119.800 -0.123 0.000 2.316 421 Q HA 0.474 4.814 4.340 -0.000 0.000 0.264 421 Q C -0.923 174.723 176.000 -0.589 0.000 0.987 421 Q CA -0.699 54.854 55.803 -0.417 0.000 0.852 421 Q CB 2.083 30.434 28.738 -0.645 0.000 1.287 421 Q HN 0.528 nan 8.270 nan 0.000 0.448 422 I N 2.462 122.630 120.570 -0.670 0.000 2.410 422 I HA 0.384 4.553 4.170 -0.000 0.000 0.286 422 I C -0.661 175.310 176.117 -0.243 0.000 1.009 422 I CA -0.618 60.450 61.300 -0.386 0.000 1.111 422 I CB 1.040 38.686 38.000 -0.590 0.000 1.262 422 I HN 0.401 nan 8.210 nan 0.000 0.443 423 W N 5.748 127.112 121.300 0.106 0.000 2.570 423 W HA 0.515 5.175 4.660 -0.000 0.000 0.337 423 W C 0.089 176.594 176.519 -0.023 0.000 1.067 423 W CA -0.894 56.487 57.345 0.061 0.000 1.229 423 W CB 1.879 31.366 29.460 0.045 0.000 1.355 423 W HN 0.344 nan 8.180 nan 0.000 0.555 424 R N 2.568 123.087 120.500 0.031 0.000 2.295 424 R HA 0.338 4.678 4.340 -0.000 0.000 0.324 424 R C -0.670 175.542 176.300 -0.148 0.000 0.968 424 R CA -0.775 55.066 56.100 -0.433 0.000 0.837 424 R CB 0.774 30.706 30.300 -0.613 0.000 1.133 424 R HN 0.400 nan 8.270 nan 0.000 0.450 425 I N 3.968 124.477 120.570 -0.102 0.000 2.741 425 I HA -0.058 4.112 4.170 -0.000 0.000 0.288 425 I C 0.130 176.229 176.117 -0.030 0.000 1.192 425 I CA 1.198 62.486 61.300 -0.019 0.000 1.426 425 I CB 0.484 38.497 38.000 0.023 0.000 1.367 425 I HN 0.559 nan 8.210 nan 0.000 0.563 426 E N 4.499 124.691 120.200 -0.014 0.000 2.260 426 E HA 0.494 4.843 4.350 -0.000 0.000 0.266 426 E C 0.640 177.237 176.600 -0.007 0.000 0.887 426 E CA -0.052 56.340 56.400 -0.014 0.000 0.777 426 E CB 1.626 31.316 29.700 -0.017 0.000 1.205 426 E HN 0.772 nan 8.360 nan 0.000 0.414 427 G N 2.913 111.710 108.800 -0.005 0.000 3.099 427 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.331 427 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.331 427 G C 0.692 175.589 174.900 -0.004 0.000 1.216 427 G CA 0.763 45.861 45.100 -0.004 0.000 0.977 427 G HN 0.517 nan 8.290 nan 0.000 0.600 428 S N 1.777 117.472 115.700 -0.008 0.000 2.937 428 S HA 0.310 4.780 4.470 -0.000 0.000 0.252 428 S C -0.115 174.471 174.600 -0.023 0.000 1.022 428 S CA -0.284 57.908 58.200 -0.013 0.000 1.079 428 S CB 0.263 63.455 63.200 -0.013 0.000 1.035 428 S HN 0.676 nan 8.310 nan 0.000 0.594 429 N N 2.856 121.545 118.700 -0.018 0.000 2.362 429 N HA 0.193 4.933 4.740 -0.000 0.000 0.298 429 N C -0.730 174.768 175.510 -0.021 0.000 1.048 429 N CA -0.636 52.399 53.050 -0.025 0.000 0.858 429 N CB 1.432 39.917 38.487 -0.003 0.000 1.218 429 N HN 0.298 nan 8.380 nan 0.000 0.488 430 K N 0.511 120.868 120.400 -0.072 0.000 2.315 430 K HA 0.206 4.526 4.320 -0.000 0.000 0.291 430 K C -0.766 175.933 176.600 0.165 0.000 1.074 430 K CA -0.307 55.944 56.287 -0.059 0.000 0.936 430 K CB 0.151 32.378 32.500 -0.454 0.000 1.049 430 K HN 0.150 nan 8.250 nan 0.000 0.471 431 V N 5.740 125.792 119.914 0.230 0.000 2.383 431 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 431 V C -2.067 174.212 176.094 0.308 0.000 1.036 431 V CA -2.345 60.104 62.300 0.249 0.000 0.889 431 V CB 1.101 32.986 31.823 0.102 0.000 0.985 431 V HN 0.766 nan 8.190 nan 0.000 0.459 432 P HA 0.074 nan 4.420 nan 0.000 0.266 432 P C -0.446 176.876 177.300 0.037 0.000 1.195 432 P CA 0.114 63.195 63.100 -0.032 0.000 0.768 432 P CB 0.495 32.149 31.700 -0.077 0.000 0.838 433 V N 3.206 123.162 119.914 0.070 0.000 2.509 433 V HA 0.091 4.211 4.120 -0.000 0.000 0.284 433 V C 0.585 176.777 176.094 0.163 0.000 1.047 433 V CA -0.410 61.997 62.300 0.179 0.000 0.952 433 V CB 1.075 33.071 31.823 0.287 0.000 0.988 433 V HN 0.551 nan 8.190 nan 0.000 0.469 434 D N 6.955 127.389 120.400 0.056 0.000 2.479 434 D HA 0.018 4.658 4.640 -0.000 0.000 0.257 434 D C -1.626 174.522 176.300 -0.254 0.000 1.230 434 D CA -1.296 52.664 54.000 -0.067 0.000 0.912 434 D CB 1.494 42.275 40.800 -0.032 0.000 1.130 434 D HN 0.232 nan 8.370 nan 0.000 0.515 435 P HA -0.047 nan 4.420 nan 0.000 0.225 435 P C 0.971 177.834 177.300 -0.729 0.000 1.148 435 P CA 1.058 63.313 63.100 -1.408 0.000 0.779 435 P CB 0.131 31.206 31.700 -1.042 0.000 0.780 436 A N -0.078 122.532 122.820 -0.349 0.000 1.978 436 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 436 A C 1.900 179.416 177.584 -0.114 0.000 1.170 436 A CA 2.288 54.216 52.037 -0.182 0.000 0.636 436 A CB -1.744 17.187 19.000 -0.114 0.000 0.810 436 A HN 0.347 nan 8.150 nan 0.000 0.448 437 T N -3.948 110.552 114.554 -0.090 0.000 3.223 437 T HA 0.312 4.662 4.350 -0.000 0.000 0.259 437 T C 0.051 174.783 174.700 0.052 0.000 1.015 437 T CA -0.465 61.630 62.100 -0.007 0.000 0.908 437 T CB -0.729 68.161 68.868 0.037 0.000 1.054 437 T HN 0.383 nan 8.240 nan 0.000 0.567 438 Y N 1.390 121.638 120.300 -0.087 0.000 2.569 438 Y HA 0.376 4.926 4.550 -0.000 0.000 0.332 438 Y C 1.731 177.611 175.900 -0.032 0.000 1.120 438 Y CA 0.132 58.196 58.100 -0.060 0.000 1.416 438 Y CB 0.520 39.015 38.460 0.058 0.000 1.210 438 Y HN 0.534 nan 8.280 nan 0.000 0.528 439 G N 3.096 111.779 108.800 -0.196 0.000 2.336 439 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.194 439 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.194 439 G C -0.444 174.066 174.900 -0.649 0.000 0.999 439 G CA -0.683 43.999 45.100 -0.697 0.000 0.669 439 G HN 0.541 nan 8.290 nan 0.000 0.482 440 Q N -0.042 119.359 119.800 -0.666 0.000 2.333 440 Q HA 0.787 5.127 4.340 -0.000 0.000 0.267 440 Q C -0.941 174.586 176.000 -0.790 0.000 1.012 440 Q CA -0.472 54.988 55.803 -0.571 0.000 0.824 440 Q CB 1.763 30.347 28.738 -0.258 0.000 1.290 440 Q HN 0.254 nan 8.270 nan 0.000 0.449 441 F N 0.225 119.891 119.950 -0.473 0.000 2.620 441 F HA 0.487 5.014 4.527 -0.000 0.000 0.320 441 F C -0.841 174.894 175.800 -0.108 0.000 1.069 441 F CA -1.020 56.714 58.000 -0.442 0.000 0.953 441 F CB 1.240 39.604 39.000 -1.060 0.000 1.322 441 F HN 0.387 nan 8.300 nan 0.000 0.479 442 Y N 0.018 120.570 120.300 0.420 0.000 2.335 442 Y HA 0.391 4.941 4.550 -0.000 0.000 0.339 442 Y C 1.197 177.366 175.900 0.447 0.000 0.987 442 Y CA -0.406 57.964 58.100 0.451 0.000 1.140 442 Y CB 1.684 40.404 38.460 0.433 0.000 1.173 442 Y HN 0.810 nan 8.280 nan 0.000 0.486 443 G N 1.808 110.864 108.800 0.427 0.000 2.559 443 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.216 443 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.216 443 G C 1.405 176.475 174.900 0.282 0.000 1.126 443 G CA 0.657 45.971 45.100 0.357 0.000 0.778 443 G HN 0.879 nan 8.290 nan 0.000 0.543 444 G N -0.747 108.247 108.800 0.322 0.000 3.314 444 G HA2 0.352 4.312 3.960 -0.000 0.000 0.238 444 G HA3 0.352 4.312 3.960 -0.000 0.000 0.238 444 G C -0.201 174.854 174.900 0.259 0.000 1.184 444 G CA -0.202 45.039 45.100 0.234 0.000 0.806 444 G HN 0.247 nan 8.290 nan 0.000 0.536 445 D N -0.904 119.730 120.400 0.391 0.000 2.732 445 D HA 0.587 5.226 4.640 -0.000 0.000 0.292 445 D C -0.894 175.714 176.300 0.512 0.000 1.135 445 D CA -0.236 54.008 54.000 0.406 0.000 1.071 445 D CB 2.051 43.128 40.800 0.462 0.000 1.457 445 D HN -0.059 nan 8.370 nan 0.000 0.547 446 S N -0.263 115.703 115.700 0.444 0.000 2.547 446 S HA 0.604 5.074 4.470 -0.000 0.000 0.281 446 S C -1.422 173.469 174.600 0.486 0.000 1.118 446 S CA -0.604 57.887 58.200 0.486 0.000 0.947 446 S CB 1.220 64.557 63.200 0.227 0.000 1.053 446 S HN 0.280 nan 8.310 nan 0.000 0.482 447 Y N 1.009 121.563 120.300 0.423 0.000 2.570 447 Y HA 0.640 5.189 4.550 -0.000 0.000 0.345 447 Y C -0.064 176.068 175.900 0.387 0.000 1.014 447 Y CA -1.221 57.139 58.100 0.434 0.000 1.063 447 Y CB 1.104 39.899 38.460 0.558 0.000 1.272 447 Y HN 0.478 nan 8.280 nan 0.000 0.477 448 I N 3.642 124.529 120.570 0.528 0.000 2.474 448 I HA 0.467 4.637 4.170 -0.000 0.000 0.294 448 I C -1.146 175.309 176.117 0.563 0.000 1.005 448 I CA -0.854 60.740 61.300 0.490 0.000 1.113 448 I CB 1.785 39.995 38.000 0.349 0.000 1.289 448 I HN 0.356 nan 8.210 nan 0.000 0.436 449 I N 6.333 127.183 120.570 0.466 0.000 2.410 449 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 449 I C -0.605 175.726 176.117 0.357 0.000 1.009 449 I CA -0.425 61.097 61.300 0.371 0.000 1.111 449 I CB 1.769 39.978 38.000 0.348 0.000 1.262 449 I HN 0.343 nan 8.210 nan 0.000 0.443 450 L N 8.282 129.724 121.223 0.366 0.000 2.264 450 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 450 L C -1.348 175.636 176.870 0.190 0.000 1.044 450 L CA -0.170 54.835 54.840 0.274 0.000 0.807 450 L CB 0.516 42.807 42.059 0.386 0.000 1.192 450 L HN 0.526 nan 8.230 nan 0.000 0.425 451 Y N 4.379 124.665 120.300 -0.023 0.000 2.485 451 Y HA 0.557 5.106 4.550 -0.000 0.000 0.345 451 Y C -0.893 174.923 175.900 -0.139 0.000 0.998 451 Y CA -0.902 57.163 58.100 -0.058 0.000 1.059 451 Y CB 1.586 40.037 38.460 -0.015 0.000 1.234 451 Y HN 0.712 nan 8.280 nan 0.000 0.461 452 N N 4.627 122.812 118.700 -0.859 0.000 2.558 452 N HA 0.227 4.967 4.740 -0.000 0.000 0.242 452 N C -1.633 173.388 175.510 -0.816 0.000 0.979 452 N CA -0.446 52.205 53.050 -0.666 0.000 0.931 452 N CB 0.294 38.585 38.487 -0.326 0.000 1.122 452 N HN 0.568 nan 8.380 nan 0.000 0.508 453 Y N 0.776 120.819 120.300 -0.429 0.000 3.059 453 Y HA -0.208 4.342 4.550 -0.000 0.000 0.343 453 Y C 1.545 177.381 175.900 -0.106 0.000 1.273 453 Y CA 0.038 58.065 58.100 -0.123 0.000 1.572 453 Y CB 0.417 38.883 38.460 0.009 0.000 1.228 453 Y HN 0.419 nan 8.280 nan 0.000 0.610 460 G N 0.795 109.726 108.800 0.219 0.000 2.724 460 G HA2 0.080 4.040 3.960 -0.000 0.000 0.205 460 G HA3 0.080 4.040 3.960 -0.000 0.000 0.205 460 G C 0.309 175.182 174.900 -0.045 0.000 1.112 460 G CA 0.298 45.498 45.100 0.166 0.000 0.793 460 G HN 0.248 nan 8.290 nan 0.000 0.526 461 Q N -0.275 119.457 119.800 -0.115 0.000 2.309 461 Q HA 0.681 5.021 4.340 -0.000 0.000 0.264 461 Q C -1.659 174.115 176.000 -0.377 0.000 1.008 461 Q CA -0.591 55.053 55.803 -0.264 0.000 0.853 461 Q CB 3.035 31.703 28.738 -0.117 0.000 1.314 461 Q HN 0.257 nan 8.270 nan 0.000 0.448 462 I N 2.233 122.547 120.570 -0.428 0.000 2.548 462 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 462 I C -1.589 174.360 176.117 -0.281 0.000 1.103 462 I CA -0.676 60.385 61.300 -0.398 0.000 1.049 462 I CB 1.223 38.861 38.000 -0.604 0.000 1.232 462 I HN 0.606 nan 8.210 nan 0.000 0.429 463 I N 7.761 128.202 120.570 -0.214 0.000 2.331 463 I HA 0.254 4.423 4.170 -0.000 0.000 0.292 463 I C -1.222 174.823 176.117 -0.119 0.000 0.998 463 I CA -0.455 60.796 61.300 -0.082 0.000 1.267 463 I CB 0.954 38.952 38.000 -0.003 0.000 1.386 463 I HN 0.459 nan 8.210 nan 0.000 0.476 464 Y N 4.990 125.373 120.300 0.138 0.000 2.402 464 Y HA 0.221 4.771 4.550 -0.000 0.000 0.332 464 Y C 0.403 176.425 175.900 0.204 0.000 0.960 464 Y CA -0.930 57.264 58.100 0.157 0.000 1.228 464 Y CB 0.933 39.491 38.460 0.164 0.000 1.120 464 Y HN 0.481 nan 8.280 nan 0.000 0.491 465 N N 3.870 122.766 118.700 0.326 0.000 2.448 465 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 465 N C -1.011 174.676 175.510 0.295 0.000 1.136 465 N CA -0.450 52.764 53.050 0.273 0.000 0.953 465 N CB 0.359 38.943 38.487 0.162 0.000 1.251 465 N HN 0.610 nan 8.380 nan 0.000 0.502 466 W N 3.737 125.139 121.300 0.170 0.000 2.322 466 W HA 0.180 4.840 4.660 -0.000 0.000 0.307 466 W C -0.222 176.366 176.519 0.115 0.000 1.220 466 W CA -0.453 56.941 57.345 0.081 0.000 1.210 466 W CB 0.882 30.327 29.460 -0.025 0.000 1.223 466 W HN 0.349 nan 8.180 nan 0.000 0.511 467 Q N 4.995 124.525 119.800 -0.451 0.000 2.431 467 Q HA 0.303 4.643 4.340 -0.000 0.000 0.249 467 Q C 0.338 175.895 176.000 -0.738 0.000 1.025 467 Q CA -0.399 55.179 55.803 -0.376 0.000 0.835 467 Q CB 0.935 29.524 28.738 -0.248 0.000 1.207 467 Q HN 0.740 nan 8.270 nan 0.000 0.490 468 G N 1.678 110.223 108.800 -0.425 0.000 2.491 468 G HA2 0.216 4.175 3.960 -0.000 0.000 0.238 468 G HA3 0.216 4.175 3.960 -0.000 0.000 0.238 468 G C 0.866 175.645 174.900 -0.202 0.000 1.277 468 G CA 0.353 45.256 45.100 -0.330 0.000 0.851 468 G HN 0.770 nan 8.290 nan 0.000 0.573 469 A N 1.514 124.238 122.820 -0.160 0.000 1.902 469 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 469 A C 2.211 179.789 177.584 -0.009 0.000 1.181 469 A CA 1.762 53.744 52.037 -0.092 0.000 0.623 469 A CB -0.248 18.707 19.000 -0.076 0.000 0.818 469 A HN 0.591 nan 8.150 nan 0.000 0.443 470 Q N -0.009 119.811 119.800 0.033 0.000 2.403 470 Q HA 0.188 4.528 4.340 -0.000 0.000 0.203 470 Q C 0.849 176.878 176.000 0.048 0.000 0.932 470 Q CA 0.287 56.120 55.803 0.049 0.000 0.945 470 Q CB 0.063 28.840 28.738 0.065 0.000 1.045 470 Q HN 0.458 nan 8.270 nan 0.000 0.511 471 S N 1.487 117.220 115.700 0.055 0.000 2.544 471 S HA 0.021 4.491 4.470 -0.000 0.000 0.290 471 S C 0.438 175.057 174.600 0.031 0.000 1.276 471 S CA -0.238 58.000 58.200 0.064 0.000 1.075 471 S CB 0.161 63.408 63.200 0.078 0.000 0.849 471 S HN 0.481 nan 8.310 nan 0.000 0.494 472 T N 3.425 117.998 114.554 0.031 0.000 2.680 472 T HA 0.106 4.456 4.350 -0.000 0.000 0.314 472 T C 1.153 175.859 174.700 0.010 0.000 1.045 472 T CA -0.114 61.994 62.100 0.014 0.000 1.025 472 T CB 0.258 69.134 68.868 0.014 0.000 1.000 472 T HN 0.634 nan 8.240 nan 0.000 0.535 473 Q N 0.623 120.425 119.800 0.003 0.000 2.016 473 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 473 Q C 1.902 177.905 176.000 0.005 0.000 0.978 473 Q CA 2.443 58.247 55.803 0.001 0.000 0.833 473 Q CB -0.653 28.083 28.738 -0.002 0.000 0.895 473 Q HN 0.966 nan 8.270 nan 0.000 0.427 474 D N -0.836 119.567 120.400 0.005 0.000 2.347 474 D HA -0.071 4.568 4.640 -0.000 0.000 0.215 474 D C 1.275 177.581 176.300 0.010 0.000 0.976 474 D CA 0.407 54.410 54.000 0.006 0.000 0.884 474 D CB -0.037 40.765 40.800 0.003 0.000 0.915 474 D HN 0.294 nan 8.370 nan 0.000 0.526 475 E N 0.506 120.716 120.200 0.016 0.000 2.072 475 E HA -0.119 4.230 4.350 -0.000 0.000 0.190 475 E C 2.019 178.638 176.600 0.031 0.000 0.982 475 E CA 0.592 57.007 56.400 0.025 0.000 0.803 475 E CB 0.170 29.893 29.700 0.037 0.000 0.755 475 E HN 0.132 nan 8.360 nan 0.000 0.453 476 V N 1.440 121.370 119.914 0.027 0.000 2.282 476 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 476 V C 2.356 178.462 176.094 0.019 0.000 1.057 476 V CA 2.023 64.337 62.300 0.024 0.000 1.032 476 V CB -0.832 30.995 31.823 0.007 0.000 0.645 476 V HN 0.329 nan 8.190 nan 0.000 0.447 477 A N 0.007 122.835 122.820 0.012 0.000 1.855 477 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 477 A C 2.490 180.078 177.584 0.007 0.000 1.191 477 A CA 2.094 54.136 52.037 0.008 0.000 0.613 477 A CB -1.045 17.958 19.000 0.005 0.000 0.829 477 A HN 0.597 nan 8.150 nan 0.000 0.442 478 A N -0.288 122.536 122.820 0.007 0.000 1.927 478 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 478 A C 2.544 180.130 177.584 0.002 0.000 1.185 478 A CA 2.780 54.819 52.037 0.002 0.000 0.639 478 A CB -1.086 17.916 19.000 0.003 0.000 0.820 478 A HN 0.840 nan 8.150 nan 0.000 0.451 479 S N -0.633 115.078 115.700 0.018 0.000 2.387 479 S HA 0.087 4.557 4.470 -0.000 0.000 0.226 479 S C 2.094 176.710 174.600 0.026 0.000 1.026 479 S CA 1.384 59.603 58.200 0.031 0.000 0.972 479 S CB -0.460 62.782 63.200 0.071 0.000 0.814 479 S HN 0.902 nan 8.310 nan 0.000 0.477 480 A N 1.167 124.000 122.820 0.021 0.000 1.969 480 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 480 A C 2.096 179.682 177.584 0.003 0.000 1.169 480 A CA 1.174 53.221 52.037 0.017 0.000 0.635 480 A CB -0.650 18.359 19.000 0.014 0.000 0.810 480 A HN 0.619 nan 8.150 nan 0.000 0.445 481 I N -0.606 119.961 120.570 -0.004 0.000 2.252 481 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 481 I C 2.219 178.318 176.117 -0.030 0.000 1.102 481 I CA 1.040 62.331 61.300 -0.015 0.000 1.385 481 I CB -0.199 37.792 38.000 -0.014 0.000 1.064 481 I HN 0.247 nan 8.210 nan 0.000 0.414 482 L N -0.283 120.917 121.223 -0.038 0.000 2.291 482 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 482 L C 2.464 179.282 176.870 -0.087 0.000 1.120 482 L CA 1.069 55.864 54.840 -0.075 0.000 0.799 482 L CB -0.575 41.428 42.059 -0.092 0.000 0.925 482 L HN 0.222 nan 8.230 nan 0.000 0.446 483 T N -0.467 114.060 114.554 -0.044 0.000 2.770 483 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 483 T C 1.972 176.651 174.700 -0.035 0.000 1.039 483 T CA 1.301 63.383 62.100 -0.030 0.000 1.142 483 T CB -0.066 68.812 68.868 0.016 0.000 0.868 483 T HN 0.424 nan 8.240 nan 0.000 0.435 484 A N 0.911 123.715 122.820 -0.026 0.000 1.968 484 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 484 A C 2.221 179.784 177.584 -0.035 0.000 1.169 484 A CA 1.415 53.438 52.037 -0.023 0.000 0.638 484 A CB -0.605 18.387 19.000 -0.014 0.000 0.812 484 A HN 0.523 nan 8.150 nan 0.000 0.446 485 Q N -0.892 118.880 119.800 -0.046 0.000 2.124 485 Q HA -0.180 4.159 4.340 -0.000 0.000 0.202 485 Q C 1.936 177.894 176.000 -0.071 0.000 0.977 485 Q CA 1.687 57.457 55.803 -0.055 0.000 0.850 485 Q CB -0.172 28.528 28.738 -0.064 0.000 0.901 485 Q HN 0.556 nan 8.270 nan 0.000 0.429 486 L N 0.784 121.950 121.223 -0.095 0.000 2.131 486 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 486 L C 1.875 178.707 176.870 -0.063 0.000 1.087 486 L CA 1.831 56.605 54.840 -0.110 0.000 0.767 486 L CB -0.462 41.490 42.059 -0.179 0.000 0.917 486 L HN 0.217 nan 8.230 nan 0.000 0.441 487 D N -0.784 119.587 120.400 -0.047 0.000 2.117 487 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 487 D C 1.856 178.141 176.300 -0.024 0.000 0.982 487 D CA 0.857 54.839 54.000 -0.029 0.000 0.828 487 D CB 0.203 40.989 40.800 -0.022 0.000 0.967 487 D HN 0.419 nan 8.370 nan 0.000 0.464 488 E N 1.586 121.770 120.200 -0.026 0.000 2.033 488 E HA -0.244 4.105 4.350 -0.000 0.000 0.199 488 E C 1.901 178.489 176.600 -0.021 0.000 1.011 488 E CA 1.262 57.650 56.400 -0.021 0.000 0.815 488 E CB -0.366 29.321 29.700 -0.022 0.000 0.755 488 E HN 0.429 nan 8.360 nan 0.000 0.451 489 E N -0.374 119.808 120.200 -0.029 0.000 2.049 489 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 489 E C 1.974 178.565 176.600 -0.015 0.000 1.007 489 E CA 1.327 57.712 56.400 -0.025 0.000 0.809 489 E CB -0.055 29.621 29.700 -0.039 0.000 0.749 489 E HN 0.170 nan 8.360 nan 0.000 0.450 490 L N -0.255 120.958 121.223 -0.015 0.000 2.599 490 L HA 0.189 4.528 4.340 -0.000 0.000 0.230 490 L C 1.128 177.995 176.870 -0.005 0.000 1.141 490 L CA 1.298 56.134 54.840 -0.006 0.000 0.877 490 L CB 0.160 42.217 42.059 -0.003 0.000 1.009 490 L HN 0.384 nan 8.230 nan 0.000 0.447 491 G N -1.168 107.627 108.800 -0.008 0.000 2.467 491 G HA2 0.016 3.975 3.960 -0.000 0.000 0.242 491 G HA3 0.016 3.975 3.960 -0.000 0.000 0.242 491 G C 1.053 175.950 174.900 -0.004 0.000 1.127 491 G CA 0.111 45.208 45.100 -0.005 0.000 0.924 491 G HN 0.670 nan 8.290 nan 0.000 0.499 492 G N -0.782 108.014 108.800 -0.007 0.000 2.262 492 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.269 492 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.269 492 G C 1.749 176.648 174.900 -0.002 0.000 0.984 492 G CA 2.488 47.585 45.100 -0.005 0.000 0.649 492 G HN 2.327 nan 8.290 nan 0.000 0.548 493 T N -1.987 112.566 114.554 -0.002 0.000 3.054 493 T HA 0.266 4.616 4.350 -0.000 0.000 0.259 493 T C -1.013 173.686 174.700 -0.002 0.000 1.092 493 T CA 0.510 62.612 62.100 0.003 0.000 1.121 493 T CB -0.239 68.633 68.868 0.007 0.000 0.912 493 T HN 0.406 nan 8.240 nan 0.000 0.489 494 P HA 0.196 nan 4.420 nan 0.000 0.262 494 P C -0.223 177.058 177.300 -0.032 0.000 1.182 494 P CA 0.050 63.129 63.100 -0.035 0.000 0.761 494 P CB 0.658 32.337 31.700 -0.033 0.000 0.795 495 V N 4.932 124.817 119.914 -0.048 0.000 2.470 495 V HA 0.040 4.159 4.120 -0.000 0.000 0.276 495 V C 1.089 177.141 176.094 -0.070 0.000 1.040 495 V CA 0.164 62.440 62.300 -0.040 0.000 1.008 495 V CB 0.028 31.841 31.823 -0.016 0.000 0.990 495 V HN 0.544 nan 8.190 nan 0.000 0.477 496 Q N 2.259 122.039 119.800 -0.035 0.000 2.317 496 Q HA 0.634 4.973 4.340 -0.000 0.000 0.229 496 Q C -0.233 175.760 176.000 -0.011 0.000 0.984 496 Q CA -0.086 55.703 55.803 -0.023 0.000 0.911 496 Q CB 1.426 30.163 28.738 -0.001 0.000 1.217 496 Q HN 0.764 nan 8.270 nan 0.000 0.501 497 S N 0.380 116.098 115.700 0.029 0.000 2.581 497 S HA 0.191 4.661 4.470 -0.000 0.000 0.306 497 S C -1.923 172.766 174.600 0.147 0.000 1.080 497 S CA -0.731 57.525 58.200 0.093 0.000 0.925 497 S CB 0.834 64.104 63.200 0.117 0.000 1.128 497 S HN 0.506 nan 8.310 nan 0.000 0.451 498 R N 3.649 124.217 120.500 0.114 0.000 2.255 498 R HA 0.650 4.990 4.340 -0.000 0.000 0.326 498 R C -0.939 175.412 176.300 0.085 0.000 0.986 498 R CA -0.328 55.827 56.100 0.092 0.000 0.847 498 R CB 0.685 31.012 30.300 0.045 0.000 1.111 498 R HN 0.587 nan 8.270 nan 0.000 0.452 499 V N 2.771 122.728 119.914 0.071 0.000 2.577 499 V HA 0.558 4.677 4.120 -0.000 0.000 0.303 499 V C -0.152 175.811 176.094 -0.217 0.000 1.042 499 V CA -1.121 61.183 62.300 0.006 0.000 0.872 499 V CB 1.372 33.256 31.823 0.101 0.000 0.998 499 V HN 0.467 nan 8.190 nan 0.000 0.423 500 V N 2.657 122.419 119.914 -0.254 0.000 2.732 500 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 500 V C 0.246 176.053 176.094 -0.478 0.000 1.053 500 V CA -0.578 61.469 62.300 -0.422 0.000 0.957 500 V CB 1.726 33.406 31.823 -0.238 0.000 1.018 500 V HN 1.186 nan 8.190 nan 0.000 0.452 501 Q N 2.523 121.910 119.800 -0.689 0.000 2.436 501 Q HA 0.268 4.607 4.340 -0.000 0.000 0.326 501 Q C 1.199 177.120 176.000 -0.132 0.000 1.079 501 Q CA 1.554 57.100 55.803 -0.429 0.000 1.049 501 Q CB -0.139 28.373 28.738 -0.377 0.000 1.047 501 Q HN 1.872 nan 8.270 nan 0.000 0.386 502 G N 3.894 112.693 108.800 -0.001 0.000 2.194 502 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.236 502 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.236 502 G C 0.358 175.250 174.900 -0.014 0.000 0.987 502 G CA 0.165 45.263 45.100 -0.004 0.000 0.635 502 G HN 0.577 nan 8.290 nan 0.000 0.520 503 K N 1.037 121.421 120.400 -0.027 0.000 2.498 503 K HA 0.310 4.630 4.320 -0.000 0.000 0.207 503 K C 0.303 176.902 176.600 -0.002 0.000 1.033 503 K CA -0.047 56.225 56.287 -0.025 0.000 1.138 503 K CB 0.603 33.075 32.500 -0.047 0.000 0.860 503 K HN 0.559 nan 8.250 nan 0.000 0.490 504 E N 2.649 122.859 120.200 0.017 0.000 2.344 504 E HA 0.092 4.442 4.350 -0.000 0.000 0.270 504 E C -2.151 174.442 176.600 -0.012 0.000 1.021 504 E CA -1.552 54.849 56.400 0.003 0.000 0.887 504 E CB 0.180 29.882 29.700 0.003 0.000 0.997 504 E HN 0.054 nan 8.360 nan 0.000 0.429 505 P HA 0.043 nan 4.420 nan 0.000 0.274 505 P C 0.064 177.379 177.300 0.024 0.000 1.246 505 P CA -0.296 62.822 63.100 0.029 0.000 0.795 505 P CB 1.128 32.881 31.700 0.088 0.000 1.006 506 A N 0.847 123.694 122.820 0.044 0.000 1.927 506 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 506 A C 2.319 179.922 177.584 0.030 0.000 1.185 506 A CA 1.878 53.933 52.037 0.031 0.000 0.639 506 A CB -1.863 17.160 19.000 0.038 0.000 0.820 506 A HN 0.791 nan 8.150 nan 0.000 0.451 507 H N -0.601 118.466 119.070 -0.004 0.000 2.290 507 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 507 H C 2.078 177.340 175.328 -0.110 0.000 1.087 507 H CA 2.065 58.107 56.048 -0.010 0.000 1.291 507 H CB -0.344 29.480 29.762 0.104 0.000 1.369 507 H HN 0.366 nan 8.280 nan 0.000 0.492 508 L N 0.882 122.059 121.223 -0.077 0.000 2.043 508 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 508 L C 2.269 179.016 176.870 -0.206 0.000 1.075 508 L CA 1.628 56.251 54.840 -0.362 0.000 0.752 508 L CB -0.738 40.943 42.059 -0.630 0.000 0.891 508 L HN 0.254 nan 8.230 nan 0.000 0.432 509 M N -0.775 118.771 119.600 -0.090 0.000 2.476 509 M HA -0.039 4.440 4.480 -0.000 0.000 0.262 509 M C 2.307 178.622 176.300 0.026 0.000 1.079 509 M CA 1.332 56.652 55.300 0.032 0.000 1.104 509 M CB -1.467 31.130 32.600 -0.006 0.000 1.409 509 M HN 0.647 nan 8.290 nan 0.000 0.467 510 S N -0.199 115.406 115.700 -0.159 0.000 2.470 510 S HA -0.023 4.446 4.470 -0.000 0.000 0.225 510 S C 1.773 176.173 174.600 -0.333 0.000 1.006 510 S CA 0.151 58.228 58.200 -0.204 0.000 0.934 510 S CB -0.373 62.675 63.200 -0.254 0.000 0.778 510 S HN 0.274 nan 8.310 nan 0.000 0.517 511 L N 0.837 121.682 121.223 -0.629 0.000 2.197 511 L HA 0.048 4.388 4.340 -0.000 0.000 0.215 511 L C 0.995 177.405 176.870 -0.767 0.000 1.095 511 L CA 1.442 55.730 54.840 -0.919 0.000 0.764 511 L CB -1.123 40.117 42.059 -1.365 0.000 0.897 511 L HN 0.432 nan 8.230 nan 0.000 0.436 512 F N -0.551 119.346 119.950 -0.089 0.000 2.819 512 F HA 0.399 4.925 4.527 -0.000 0.000 0.294 512 F C 1.638 177.416 175.800 -0.037 0.000 1.166 512 F CA -0.239 57.735 58.000 -0.044 0.000 1.374 512 F CB -0.844 38.126 39.000 -0.050 0.000 0.956 512 F HN 0.046 nan 8.300 nan 0.000 0.509 513 G N 1.011 109.824 108.800 0.022 0.000 2.385 513 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.284 513 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.284 513 G C 1.253 176.171 174.900 0.030 0.000 0.899 513 G CA 0.748 45.857 45.100 0.016 0.000 1.204 513 G HN 1.136 nan 8.290 nan 0.000 0.486 514 G N -0.909 107.911 108.800 0.034 0.000 2.358 514 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.224 514 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.224 514 G C 0.690 175.603 174.900 0.023 0.000 1.073 514 G CA 0.743 45.855 45.100 0.020 0.000 0.635 514 G HN 1.039 nan 8.290 nan 0.000 0.509 515 K N 2.900 123.325 120.400 0.041 0.000 2.559 515 K HA 0.349 4.668 4.320 -0.000 0.000 0.279 515 K C -1.594 174.987 176.600 -0.032 0.000 0.967 515 K CA -0.178 56.111 56.287 0.003 0.000 1.000 515 K CB 0.392 32.901 32.500 0.014 0.000 0.890 515 K HN 0.362 nan 8.250 nan 0.000 0.501 516 P HA 0.012 nan 4.420 nan 0.000 0.274 516 P C -0.683 176.461 177.300 -0.260 0.000 1.246 516 P CA -0.338 62.677 63.100 -0.142 0.000 0.795 516 P CB 0.636 32.250 31.700 -0.143 0.000 1.006 517 M N 2.365 121.785 119.600 -0.301 0.000 2.120 517 M HA 0.285 4.765 4.480 -0.000 0.000 0.354 517 M C -0.631 175.467 176.300 -0.336 0.000 1.287 517 M CA -0.335 54.698 55.300 -0.445 0.000 1.103 517 M CB -0.253 32.068 32.600 -0.466 0.000 1.623 517 M HN 0.194 nan 8.290 nan 0.000 0.471 518 I N 6.175 126.520 120.570 -0.375 0.000 2.321 518 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 518 I C -0.864 174.990 176.117 -0.440 0.000 0.998 518 I CA -0.675 60.386 61.300 -0.397 0.000 1.227 518 I CB 1.313 38.991 38.000 -0.536 0.000 1.368 518 I HN 0.605 nan 8.210 nan 0.000 0.466 519 I N 7.145 127.547 120.570 -0.280 0.000 2.354 519 I HA 0.286 4.455 4.170 -0.000 0.000 0.286 519 I C -0.175 175.846 176.117 -0.159 0.000 1.007 519 I CA -0.078 61.109 61.300 -0.188 0.000 1.167 519 I CB 0.502 38.504 38.000 0.004 0.000 1.320 519 I HN 0.333 nan 8.210 nan 0.000 0.458 520 Y N 4.374 124.617 120.300 -0.095 0.000 2.289 520 Y HA 0.319 4.868 4.550 -0.000 0.000 0.332 520 Y C 0.919 176.782 175.900 -0.062 0.000 1.324 520 Y CA -0.604 57.388 58.100 -0.179 0.000 1.478 520 Y CB 0.659 38.718 38.460 -0.669 0.000 1.378 520 Y HN 0.297 nan 8.280 nan 0.000 0.558 521 K N 1.184 121.685 120.400 0.167 0.000 2.227 521 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 521 K C 0.395 177.162 176.600 0.278 0.000 1.041 521 K CA 0.608 56.982 56.287 0.145 0.000 0.905 521 K CB 0.788 33.313 32.500 0.042 0.000 1.068 521 K HN 0.934 nan 8.250 nan 0.000 0.470 522 G N 2.501 111.457 108.800 0.261 0.000 2.509 522 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.259 522 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.259 522 G C 0.389 175.510 174.900 0.368 0.000 1.169 522 G CA 0.113 45.364 45.100 0.252 0.000 0.953 522 G HN 1.059 nan 8.290 nan 0.000 0.563 523 G N -2.899 106.001 108.800 0.166 0.000 1.812 523 G HA2 0.552 4.512 3.960 -0.000 0.000 0.053 523 G HA3 0.552 4.512 3.960 -0.000 0.000 0.053 523 G C 0.257 175.027 174.900 -0.217 0.000 0.844 523 G CA 1.408 46.382 45.100 -0.210 0.000 1.151 523 G HN 2.352 nan 8.290 nan 0.000 0.362 531 T N 0.691 115.198 114.554 -0.078 0.000 2.902 531 T HA 0.980 5.330 4.350 -0.000 0.000 0.283 531 T C 0.234 174.921 174.700 -0.022 0.000 1.009 531 T CA -0.064 62.018 62.100 -0.031 0.000 1.051 531 T CB 1.626 70.499 68.868 0.008 0.000 0.999 531 T HN 0.689 nan 8.240 nan 0.000 0.474 532 A N 3.026 125.848 122.820 0.003 0.000 2.240 532 A HA 0.845 5.164 4.320 -0.000 0.000 0.292 532 A C -2.108 175.501 177.584 0.041 0.000 1.121 532 A CA -1.432 50.616 52.037 0.018 0.000 0.851 532 A CB -0.858 18.144 19.000 0.004 0.000 1.167 532 A HN 0.823 nan 8.150 nan 0.000 0.503 533 P HA 0.563 nan 4.420 nan 0.000 0.287 533 P C -0.544 176.773 177.300 0.028 0.000 1.270 533 P CA -0.321 62.796 63.100 0.028 0.000 0.844 533 P CB 1.122 32.818 31.700 -0.006 0.000 1.068 534 A N 1.191 124.031 122.820 0.033 0.000 2.425 534 A HA 0.304 4.624 4.320 -0.000 0.000 0.242 534 A C 1.411 179.016 177.584 0.034 0.000 1.077 534 A CA 0.337 52.390 52.037 0.028 0.000 0.781 534 A CB -0.296 18.716 19.000 0.020 0.000 1.020 534 A HN 0.601 nan 8.150 nan 0.000 0.494 535 S N 0.131 115.847 115.700 0.027 0.000 2.470 535 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 535 S C 0.581 175.204 174.600 0.039 0.000 1.006 535 S CA 1.003 59.221 58.200 0.030 0.000 0.934 535 S CB -0.116 63.097 63.200 0.021 0.000 0.778 535 S HN 0.654 nan 8.310 nan 0.000 0.517 536 T N 2.883 117.458 114.554 0.034 0.000 2.815 536 T HA 0.546 4.896 4.350 -0.000 0.000 0.289 536 T C -0.589 174.135 174.700 0.040 0.000 1.000 536 T CA -0.642 61.481 62.100 0.038 0.000 0.958 536 T CB 1.291 70.169 68.868 0.017 0.000 0.944 536 T HN 0.255 nan 8.240 nan 0.000 0.442 537 R N 1.972 122.522 120.500 0.083 0.000 2.740 537 R HA 0.774 5.113 4.340 -0.000 0.000 0.282 537 R C -1.461 174.917 176.300 0.131 0.000 0.969 537 R CA -1.091 55.066 56.100 0.095 0.000 0.918 537 R CB 2.058 32.499 30.300 0.236 0.000 1.175 537 R HN 0.336 nan 8.270 nan 0.000 0.464 538 L N 2.058 123.296 121.223 0.025 0.000 2.410 538 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 538 L C -1.790 175.085 176.870 0.009 0.000 0.983 538 L CA -0.397 54.512 54.840 0.115 0.000 0.822 538 L CB 1.574 43.661 42.059 0.047 0.000 1.285 538 L HN 0.465 nan 8.230 nan 0.000 0.409 539 F N 2.722 122.730 119.950 0.097 0.000 2.507 539 F HA 0.493 5.020 4.527 -0.000 0.000 0.325 539 F C 0.061 175.773 175.800 -0.147 0.000 1.116 539 F CA -0.417 57.583 58.000 -0.001 0.000 0.930 539 F CB 1.899 40.879 39.000 -0.033 0.000 1.146 539 F HN 0.454 nan 8.300 nan 0.000 0.447 540 Q N 2.707 122.419 119.800 -0.145 0.000 2.294 540 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 540 Q C -1.462 174.302 176.000 -0.393 0.000 0.955 540 Q CA -0.346 55.060 55.803 -0.662 0.000 0.936 540 Q CB 1.214 29.731 28.738 -0.369 0.000 1.188 540 Q HN 0.567 nan 8.270 nan 0.000 0.420 541 V N 5.998 125.627 119.914 -0.475 0.000 2.313 541 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 541 V C -0.274 175.710 176.094 -0.183 0.000 1.017 541 V CA -0.517 61.650 62.300 -0.222 0.000 0.823 541 V CB 1.314 33.052 31.823 -0.142 0.000 1.010 541 V HN 0.698 nan 8.190 nan 0.000 0.443 542 R N 3.640 124.066 120.500 -0.124 0.000 2.670 542 R HA 0.855 5.194 4.340 -0.000 0.000 0.289 542 R C -0.673 175.596 176.300 -0.053 0.000 0.965 542 R CA -0.352 55.705 56.100 -0.072 0.000 0.899 542 R CB 1.980 32.250 30.300 -0.050 0.000 1.173 542 R HN 0.726 nan 8.270 nan 0.000 0.456 543 A N 2.800 125.599 122.820 -0.035 0.000 2.356 543 A HA 0.411 4.731 4.320 -0.000 0.000 0.323 543 A C -0.844 176.730 177.584 -0.017 0.000 1.119 543 A CA -0.960 51.059 52.037 -0.030 0.000 0.790 543 A CB 1.224 20.206 19.000 -0.030 0.000 1.273 543 A HN 0.935 nan 8.150 nan 0.000 0.452 544 N N -0.229 118.460 118.700 -0.018 0.000 2.418 544 N HA 0.227 4.967 4.740 -0.000 0.000 0.283 544 N C 0.982 176.483 175.510 -0.014 0.000 1.267 544 N CA 0.158 53.200 53.050 -0.014 0.000 0.975 544 N CB 0.177 38.653 38.487 -0.018 0.000 1.167 544 N HN 0.488 nan 8.380 nan 0.000 0.581 545 S N -2.057 113.634 115.700 -0.016 0.000 2.402 545 S HA -0.043 4.426 4.470 -0.000 0.000 0.229 545 S C 1.812 176.401 174.600 -0.019 0.000 1.021 545 S CA 0.577 58.766 58.200 -0.019 0.000 0.974 545 S CB -1.003 62.181 63.200 -0.025 0.000 0.800 545 S HN 0.757 nan 8.310 nan 0.000 0.484 546 A N 1.196 124.006 122.820 -0.017 0.000 2.014 546 A HA 0.485 4.804 4.320 -0.000 0.000 0.218 546 A C 2.000 179.575 177.584 -0.015 0.000 1.163 546 A CA 1.363 53.392 52.037 -0.015 0.000 0.652 546 A CB -0.928 18.066 19.000 -0.010 0.000 0.808 546 A HN 1.314 nan 8.150 nan 0.000 0.449 547 G N -2.249 106.541 108.800 -0.017 0.000 2.905 547 G HA2 0.236 4.195 3.960 -0.000 0.000 0.196 547 G HA3 0.236 4.195 3.960 -0.000 0.000 0.196 547 G C 0.580 175.467 174.900 -0.023 0.000 1.044 547 G CA 0.043 45.131 45.100 -0.019 0.000 0.778 547 G HN 1.550 nan 8.290 nan 0.000 0.474 548 A N 1.394 124.201 122.820 -0.022 0.000 2.583 548 A HA 0.456 4.776 4.320 -0.000 0.000 0.249 548 A C 0.694 178.255 177.584 -0.038 0.000 1.035 548 A CA 1.808 53.829 52.037 -0.027 0.000 0.777 548 A CB -0.275 18.710 19.000 -0.025 0.000 0.942 548 A HN 1.083 nan 8.150 nan 0.000 0.516 549 T N 3.709 118.232 114.554 -0.051 0.000 2.823 549 T HA 0.643 4.993 4.350 -0.000 0.000 0.279 549 T C 0.004 174.650 174.700 -0.090 0.000 0.998 549 T CA -0.523 61.538 62.100 -0.065 0.000 0.994 549 T CB 1.321 70.149 68.868 -0.067 0.000 0.960 549 T HN 0.701 nan 8.240 nan 0.000 0.448 550 R N 0.818 121.264 120.500 -0.090 0.000 2.670 550 R HA 0.741 5.081 4.340 -0.000 0.000 0.289 550 R C -0.931 175.310 176.300 -0.099 0.000 0.965 550 R CA -0.805 55.232 56.100 -0.104 0.000 0.899 550 R CB 1.915 32.170 30.300 -0.075 0.000 1.173 550 R HN 0.732 nan 8.270 nan 0.000 0.456 551 A N 2.640 125.399 122.820 -0.102 0.000 2.431 551 A HA 0.437 4.756 4.320 -0.000 0.000 0.318 551 A C -0.793 176.848 177.584 0.096 0.000 1.330 551 A CA -0.573 51.442 52.037 -0.037 0.000 0.804 551 A CB 0.727 19.658 19.000 -0.115 0.000 1.135 551 A HN 0.408 nan 8.150 nan 0.000 0.483 552 V N 2.388 122.337 119.914 0.059 0.000 2.439 552 V HA 0.254 4.373 4.120 -0.000 0.000 0.282 552 V C 0.542 176.594 176.094 -0.069 0.000 1.039 552 V CA -0.539 61.772 62.300 0.018 0.000 0.913 552 V CB 1.485 33.296 31.823 -0.021 0.000 0.983 552 V HN 0.929 nan 8.190 nan 0.000 0.460 553 E N 3.061 123.097 120.200 -0.274 0.000 2.354 553 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 553 E C -0.874 175.530 176.600 -0.326 0.000 1.036 553 E CA -0.274 55.691 56.400 -0.725 0.000 0.876 553 E CB 1.516 30.730 29.700 -0.810 0.000 1.009 553 E HN 0.643 nan 8.360 nan 0.000 0.416 554 V N 0.865 120.609 119.914 -0.283 0.000 3.147 554 V HA 0.341 4.461 4.120 -0.000 0.000 0.306 554 V C -0.826 175.214 176.094 -0.090 0.000 1.209 554 V CA -1.353 60.882 62.300 -0.109 0.000 1.023 554 V CB 1.302 33.121 31.823 -0.007 0.000 1.059 554 V HN 0.466 nan 8.190 nan 0.000 0.435 555 L N 4.156 125.352 121.223 -0.045 0.000 2.628 555 L HA 0.266 4.605 4.340 -0.000 0.000 0.274 555 L C -1.715 175.132 176.870 -0.039 0.000 1.209 555 L CA -1.207 53.611 54.840 -0.037 0.000 0.930 555 L CB -0.160 41.889 42.059 -0.017 0.000 1.183 555 L HN 0.632 nan 8.230 nan 0.000 0.492 556 P HA 0.042 nan 4.420 nan 0.000 0.244 556 P C -0.648 176.599 177.300 -0.090 0.000 1.723 556 P CA 0.170 63.227 63.100 -0.072 0.000 1.110 556 P CB -0.122 31.540 31.700 -0.063 0.000 1.972 557 K N 0.747 121.095 120.400 -0.087 0.000 2.378 557 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 557 K C 1.172 177.709 176.600 -0.104 0.000 0.931 557 K CA -0.758 55.481 56.287 -0.080 0.000 0.794 557 K CB 2.004 34.479 32.500 -0.041 0.000 1.181 557 K HN -0.101 nan 8.250 nan 0.000 0.425 558 A N 2.227 125.003 122.820 -0.074 0.000 1.940 558 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 558 A C 1.923 179.496 177.584 -0.019 0.000 1.190 558 A CA 2.465 54.499 52.037 -0.005 0.000 0.647 558 A CB -1.168 17.905 19.000 0.123 0.000 0.821 558 A HN 0.959 nan 8.150 nan 0.000 0.457 559 G N -1.377 107.424 108.800 0.001 0.000 2.498 559 G HA2 0.113 4.073 3.960 -0.000 0.000 0.219 559 G HA3 0.113 4.073 3.960 -0.000 0.000 0.219 559 G C 1.229 176.141 174.900 0.019 0.000 1.119 559 G CA 1.111 46.232 45.100 0.035 0.000 0.766 559 G HN 0.978 nan 8.290 nan 0.000 0.552 560 A N -0.324 122.471 122.820 -0.041 0.000 2.345 560 A HA 0.570 4.890 4.320 -0.000 0.000 0.225 560 A C 0.930 178.440 177.584 -0.123 0.000 1.243 560 A CA -0.396 51.630 52.037 -0.017 0.000 0.875 560 A CB 0.023 19.039 19.000 0.026 0.000 0.929 560 A HN 0.285 nan 8.150 nan 0.000 0.502 561 L N 0.882 121.860 121.223 -0.410 0.000 2.464 561 L HA 0.267 4.607 4.340 -0.000 0.000 0.264 561 L C 0.261 176.879 176.870 -0.419 0.000 1.199 561 L CA -0.323 53.886 54.840 -1.051 0.000 0.818 561 L CB 0.778 41.886 42.059 -1.584 0.000 1.102 561 L HN 0.666 nan 8.230 nan 0.000 0.473 562 N N -1.552 116.995 118.700 -0.255 0.000 2.416 562 N HA 0.212 4.951 4.740 -0.000 0.000 0.276 562 N C -0.570 175.198 175.510 0.430 0.000 1.261 562 N CA -0.739 52.453 53.050 0.237 0.000 0.790 562 N CB 1.725 40.332 38.487 0.200 0.000 1.554 562 N HN 0.293 nan 8.380 nan 0.000 0.481 563 S N -0.288 115.621 115.700 0.348 0.000 2.562 563 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 563 S C 0.923 175.616 174.600 0.155 0.000 0.975 563 S CA -0.109 58.281 58.200 0.317 0.000 0.918 563 S CB -0.698 62.652 63.200 0.249 0.000 0.772 563 S HN 0.676 nan 8.310 nan 0.000 0.531 564 N N 0.582 119.353 118.700 0.119 0.000 2.392 564 N HA 0.018 4.758 4.740 -0.000 0.000 0.177 564 N C -0.564 175.003 175.510 0.095 0.000 1.066 564 N CA 0.558 53.637 53.050 0.047 0.000 0.895 564 N CB 0.398 38.839 38.487 -0.076 0.000 0.988 564 N HN 0.302 nan 8.380 nan 0.000 0.457 565 D N -0.516 120.012 120.400 0.214 0.000 2.553 565 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 565 D C -0.734 175.721 176.300 0.258 0.000 1.062 565 D CA -0.472 53.619 54.000 0.151 0.000 1.085 565 D CB 1.781 42.597 40.800 0.027 0.000 1.350 565 D HN 0.020 nan 8.370 nan 0.000 0.575 566 A N -0.006 122.875 122.820 0.102 0.000 2.294 566 A HA 0.752 5.072 4.320 -0.000 0.000 0.330 566 A C -1.225 176.450 177.584 0.151 0.000 1.133 566 A CA -0.445 51.720 52.037 0.213 0.000 0.836 566 A CB 0.551 19.590 19.000 0.065 0.000 1.190 566 A HN 0.425 nan 8.150 nan 0.000 0.492 567 F N 0.172 120.299 119.950 0.296 0.000 2.569 567 F HA 0.492 5.019 4.527 -0.000 0.000 0.312 567 F C -0.273 175.685 175.800 0.264 0.000 1.109 567 F CA -0.751 57.417 58.000 0.281 0.000 0.919 567 F CB 2.590 41.763 39.000 0.290 0.000 1.211 567 F HN 0.285 nan 8.300 nan 0.000 0.446 568 V N 4.680 124.814 119.914 0.367 0.000 2.347 568 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 568 V C -0.439 175.873 176.094 0.364 0.000 1.021 568 V CA -0.636 61.845 62.300 0.301 0.000 0.847 568 V CB 1.636 33.539 31.823 0.135 0.000 0.990 568 V HN 0.584 nan 8.190 nan 0.000 0.444 569 L N 5.575 127.012 121.223 0.358 0.000 2.287 569 L HA 0.626 4.965 4.340 -0.000 0.000 0.287 569 L C -0.255 176.779 176.870 0.274 0.000 1.022 569 L CA -0.512 54.501 54.840 0.288 0.000 0.814 569 L CB 1.393 43.601 42.059 0.249 0.000 1.217 569 L HN 0.671 nan 8.230 nan 0.000 0.420 570 K N 3.202 123.727 120.400 0.208 0.000 2.345 570 K HA 0.552 4.871 4.320 -0.000 0.000 0.255 570 K C -0.488 176.183 176.600 0.117 0.000 0.934 570 K CA -0.475 55.900 56.287 0.147 0.000 0.801 570 K CB 1.810 34.389 32.500 0.133 0.000 1.137 570 K HN 0.665 nan 8.250 nan 0.000 0.424 571 T N 0.118 114.727 114.554 0.092 0.000 2.905 571 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 571 T C -1.999 172.727 174.700 0.043 0.000 1.031 571 T CA -1.808 60.334 62.100 0.072 0.000 1.002 571 T CB 1.267 70.191 68.868 0.093 0.000 1.200 571 T HN 0.333 nan 8.240 nan 0.000 0.560 572 P HA 0.029 nan 4.420 nan 0.000 0.222 572 P C 1.273 178.580 177.300 0.011 0.000 1.147 572 P CA 0.932 64.045 63.100 0.021 0.000 0.790 572 P CB 0.069 31.781 31.700 0.020 0.000 0.780 573 S N -2.577 113.132 115.700 0.015 0.000 2.559 573 S HA 0.596 5.066 4.470 -0.000 0.000 0.226 573 S C 0.482 175.063 174.600 -0.032 0.000 1.000 573 S CA 0.203 58.404 58.200 0.002 0.000 0.948 573 S CB -0.021 63.191 63.200 0.021 0.000 0.870 573 S HN 0.128 nan 8.310 nan 0.000 0.497 574 A N 0.003 122.788 122.820 -0.059 0.000 2.522 574 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 574 A C -1.367 176.096 177.584 -0.201 0.000 1.039 574 A CA -0.359 51.571 52.037 -0.179 0.000 0.643 574 A CB 0.260 19.081 19.000 -0.299 0.000 1.310 574 A HN 1.313 nan 8.150 nan 0.000 0.436 575 A N 0.058 122.691 122.820 -0.311 0.000 2.422 575 A HA 0.806 5.125 4.320 -0.000 0.000 0.302 575 A C -1.560 175.835 177.584 -0.315 0.000 1.041 575 A CA -0.369 51.554 52.037 -0.190 0.000 0.708 575 A CB 0.798 19.759 19.000 -0.064 0.000 1.257 575 A HN 1.182 nan 8.150 nan 0.000 0.414 576 Y N 0.798 121.184 120.300 0.143 0.000 2.409 576 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 576 Y C -0.055 175.951 175.900 0.178 0.000 1.033 576 Y CA -0.690 57.515 58.100 0.175 0.000 1.094 576 Y CB 2.107 40.783 38.460 0.359 0.000 1.210 576 Y HN 0.621 nan 8.280 nan 0.000 0.456 577 L N 3.955 125.326 121.223 0.247 0.000 2.313 577 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 577 L C -1.445 175.532 176.870 0.178 0.000 1.028 577 L CA -0.558 54.400 54.840 0.196 0.000 0.871 577 L CB 0.407 42.516 42.059 0.083 0.000 1.242 577 L HN 0.828 nan 8.230 nan 0.000 0.434 578 W N 6.090 127.420 121.300 0.050 0.000 2.322 578 W HA 0.495 5.155 4.660 -0.000 0.000 0.307 578 W C -1.067 175.452 176.519 0.001 0.000 1.220 578 W CA -0.351 56.930 57.345 -0.107 0.000 1.210 578 W CB 1.289 30.639 29.460 -0.185 0.000 1.223 578 W HN 0.133 nan 8.180 nan 0.000 0.511 579 V N 8.019 127.531 119.914 -0.670 0.000 2.326 579 V HA 0.444 4.563 4.120 -0.000 0.000 0.281 579 V C 0.875 176.412 176.094 -0.929 0.000 1.015 579 V CA -0.786 61.193 62.300 -0.534 0.000 0.823 579 V CB 0.476 32.105 31.823 -0.325 0.000 1.009 579 V HN 0.761 nan 8.190 nan 0.000 0.436 580 G N 3.035 111.360 108.800 -0.793 0.000 2.594 580 G HA2 0.288 4.248 3.960 -0.000 0.000 0.243 580 G HA3 0.288 4.248 3.960 -0.000 0.000 0.243 580 G C 1.030 175.769 174.900 -0.268 0.000 1.229 580 G CA 0.360 45.107 45.100 -0.587 0.000 0.843 580 G HN 0.706 nan 8.290 nan 0.000 0.578 581 T N 0.575 115.038 114.554 -0.151 0.000 2.915 581 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 581 T C 2.196 176.874 174.700 -0.036 0.000 1.071 581 T CA 1.229 63.281 62.100 -0.081 0.000 1.132 581 T CB 0.011 68.863 68.868 -0.027 0.000 0.878 581 T HN 0.618 nan 8.240 nan 0.000 0.479 582 G N 0.812 109.607 108.800 -0.008 0.000 3.042 582 G HA2 0.476 4.436 3.960 -0.000 0.000 0.212 582 G HA3 0.476 4.436 3.960 -0.000 0.000 0.212 582 G C 0.522 175.428 174.900 0.010 0.000 1.166 582 G CA 0.042 45.152 45.100 0.017 0.000 0.767 582 G HN 0.704 nan 8.290 nan 0.000 0.546 583 A N 0.636 123.445 122.820 -0.017 0.000 2.445 583 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 583 A C 0.832 178.402 177.584 -0.024 0.000 1.075 583 A CA 0.459 52.485 52.037 -0.018 0.000 0.777 583 A CB 0.374 19.346 19.000 -0.046 0.000 1.013 583 A HN 0.830 nan 8.150 nan 0.000 0.493 584 S N 0.462 116.150 115.700 -0.019 0.000 2.648 584 S HA 0.468 4.938 4.470 -0.000 0.000 0.305 584 S C 0.508 175.091 174.600 -0.028 0.000 1.094 584 S CA -0.543 57.645 58.200 -0.020 0.000 0.983 584 S CB 1.215 64.408 63.200 -0.012 0.000 1.101 584 S HN 0.609 nan 8.310 nan 0.000 0.514 585 E N 1.403 121.587 120.200 -0.028 0.000 2.070 585 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 585 E C 2.363 178.945 176.600 -0.031 0.000 1.004 585 E CA 1.825 58.207 56.400 -0.030 0.000 0.805 585 E CB -1.157 28.527 29.700 -0.028 0.000 0.744 585 E HN 0.823 nan 8.360 nan 0.000 0.451 586 A N 1.283 124.087 122.820 -0.028 0.000 1.948 586 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 586 A C 2.092 179.654 177.584 -0.037 0.000 1.177 586 A CA 2.039 54.058 52.037 -0.031 0.000 0.636 586 A CB -0.568 18.416 19.000 -0.028 0.000 0.815 586 A HN 0.285 nan 8.150 nan 0.000 0.449 587 E N -0.493 119.686 120.200 -0.035 0.000 2.047 587 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 587 E C 2.101 178.677 176.600 -0.040 0.000 0.987 587 E CA 1.446 57.822 56.400 -0.040 0.000 0.799 587 E CB -0.120 29.560 29.700 -0.033 0.000 0.752 587 E HN 0.625 nan 8.360 nan 0.000 0.449 588 K N 0.098 120.477 120.400 -0.036 0.000 2.063 588 K HA -0.113 4.206 4.320 -0.000 0.000 0.208 588 K C 2.250 178.827 176.600 -0.038 0.000 1.048 588 K CA 1.735 58.002 56.287 -0.035 0.000 0.928 588 K CB -0.229 32.247 32.500 -0.040 0.000 0.713 588 K HN 0.048 nan 8.250 nan 0.000 0.442 589 T N 0.335 114.865 114.554 -0.040 0.000 2.607 589 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 589 T C 2.027 176.695 174.700 -0.053 0.000 1.049 589 T CA 1.701 63.776 62.100 -0.042 0.000 1.162 589 T CB -0.942 67.903 68.868 -0.038 0.000 0.863 589 T HN 0.507 nan 8.240 nan 0.000 0.424 590 G N 1.111 109.876 108.800 -0.059 0.000 2.503 590 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.221 590 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.221 590 G C 1.773 176.618 174.900 -0.092 0.000 1.131 590 G CA 1.121 46.173 45.100 -0.079 0.000 0.756 590 G HN 0.631 nan 8.290 nan 0.000 0.572 591 A N -0.319 122.459 122.820 -0.070 0.000 1.897 591 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 591 A C 2.402 179.945 177.584 -0.068 0.000 1.181 591 A CA 1.740 53.738 52.037 -0.064 0.000 0.620 591 A CB -0.337 18.654 19.000 -0.016 0.000 0.821 591 A HN 0.304 nan 8.150 nan 0.000 0.443 592 Q N -0.094 119.673 119.800 -0.054 0.000 2.030 592 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 592 Q C 1.946 177.905 176.000 -0.068 0.000 0.986 592 Q CA 1.606 57.378 55.803 -0.052 0.000 0.843 592 Q CB -0.463 28.250 28.738 -0.043 0.000 0.904 592 Q HN 0.632 nan 8.270 nan 0.000 0.420 593 E N 0.836 120.991 120.200 -0.075 0.000 2.118 593 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 593 E C 2.092 178.621 176.600 -0.118 0.000 0.992 593 E CA 0.421 56.770 56.400 -0.085 0.000 0.804 593 E CB -0.384 29.267 29.700 -0.081 0.000 0.741 593 E HN 0.311 nan 8.360 nan 0.000 0.458 594 L N 0.450 121.580 121.223 -0.155 0.000 2.017 594 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 594 L C 2.463 179.217 176.870 -0.194 0.000 1.073 594 L CA 1.062 55.762 54.840 -0.234 0.000 0.745 594 L CB -0.277 41.582 42.059 -0.332 0.000 0.894 594 L HN 0.160 nan 8.230 nan 0.000 0.432 595 L N -0.367 120.773 121.223 -0.138 0.000 2.042 595 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 595 L C 2.803 179.626 176.870 -0.079 0.000 1.076 595 L CA 1.537 56.319 54.840 -0.098 0.000 0.749 595 L CB -0.511 41.510 42.059 -0.063 0.000 0.893 595 L HN 0.295 nan 8.230 nan 0.000 0.432 596 R N -0.243 120.213 120.500 -0.074 0.000 2.080 596 R HA -0.179 4.160 4.340 -0.000 0.000 0.236 596 R C 2.211 178.475 176.300 -0.059 0.000 1.137 596 R CA 1.928 57.992 56.100 -0.059 0.000 0.943 596 R CB -0.343 29.924 30.300 -0.055 0.000 0.846 596 R HN 0.134 nan 8.270 nan 0.000 0.431 597 V N 0.861 120.731 119.914 -0.074 0.000 2.287 597 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 597 V C 1.931 177.997 176.094 -0.046 0.000 1.053 597 V CA 1.451 63.715 62.300 -0.060 0.000 1.027 597 V CB -0.445 31.331 31.823 -0.077 0.000 0.646 597 V HN 0.298 nan 8.190 nan 0.000 0.447 598 L N -0.222 120.960 121.223 -0.068 0.000 2.711 598 L HA 0.161 4.501 4.340 -0.000 0.000 0.242 598 L C 1.102 177.952 176.870 -0.034 0.000 1.153 598 L CA 0.576 55.388 54.840 -0.047 0.000 0.898 598 L CB -1.637 40.378 42.059 -0.073 0.000 1.044 598 L HN 0.332 nan 8.230 nan 0.000 0.437 599 R N -0.409 120.068 120.500 -0.037 0.000 3.109 599 R HA -0.180 4.160 4.340 -0.000 0.000 0.241 599 R C -0.198 176.083 176.300 -0.031 0.000 0.882 599 R CA 0.806 56.887 56.100 -0.031 0.000 0.604 599 R CB -1.445 28.840 30.300 -0.025 0.000 1.040 599 R HN 0.407 nan 8.270 nan 0.000 0.480 600 A N 0.370 123.168 122.820 -0.037 0.000 2.569 600 A HA 0.719 5.039 4.320 -0.000 0.000 0.290 600 A C -1.185 176.373 177.584 -0.044 0.000 1.136 600 A CA -0.937 51.077 52.037 -0.039 0.000 0.710 600 A CB 1.448 20.427 19.000 -0.036 0.000 1.303 600 A HN 0.155 nan 8.150 nan 0.000 0.413 601 Q N 1.186 120.955 119.800 -0.052 0.000 2.348 601 Q HA 0.439 4.779 4.340 -0.000 0.000 0.265 601 Q C -2.756 173.202 176.000 -0.070 0.000 0.998 601 Q CA -2.152 53.618 55.803 -0.054 0.000 0.831 601 Q CB 1.437 30.145 28.738 -0.051 0.000 1.251 601 Q HN 0.508 nan 8.270 nan 0.000 0.456 602 P HA 0.024 nan 4.420 nan 0.000 0.266 602 P C -0.197 177.061 177.300 -0.070 0.000 1.195 602 P CA -0.192 62.878 63.100 -0.050 0.000 0.768 602 P CB 0.690 32.380 31.700 -0.015 0.000 0.838 603 V N 4.665 124.516 119.914 -0.105 0.000 2.372 603 V HA 0.016 4.136 4.120 -0.000 0.000 0.261 603 V C 1.009 177.117 176.094 0.023 0.000 1.055 603 V CA -0.279 61.994 62.300 -0.046 0.000 0.930 603 V CB 0.011 31.810 31.823 -0.041 0.000 1.031 603 V HN 0.499 nan 8.190 nan 0.000 0.479 604 Q N 3.489 123.287 119.800 -0.004 0.000 2.304 604 Q HA 0.179 4.519 4.340 -0.000 0.000 0.301 604 Q C -0.451 175.528 176.000 -0.035 0.000 1.063 604 Q CA 0.409 56.201 55.803 -0.019 0.000 0.947 604 Q CB 1.260 29.976 28.738 -0.036 0.000 1.201 604 Q HN 0.558 nan 8.270 nan 0.000 0.389 605 V N 1.211 121.073 119.914 -0.087 0.000 2.668 605 V HA 0.611 4.731 4.120 -0.000 0.000 0.304 605 V C -0.574 175.332 176.094 -0.313 0.000 1.071 605 V CA -1.012 61.178 62.300 -0.182 0.000 0.894 605 V CB 1.960 33.636 31.823 -0.245 0.000 1.008 605 V HN 0.820 nan 8.190 nan 0.000 0.425 606 A N 2.838 125.478 122.820 -0.300 0.000 2.312 606 A HA 0.674 4.993 4.320 -0.000 0.000 0.326 606 A C 0.043 177.357 177.584 -0.449 0.000 1.172 606 A CA -0.497 51.315 52.037 -0.374 0.000 0.821 606 A CB 0.777 19.644 19.000 -0.221 0.000 1.166 606 A HN 0.929 nan 8.150 nan 0.000 0.493 607 E N 0.914 120.717 120.200 -0.661 0.000 2.502 607 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 607 E C 1.268 177.835 176.600 -0.054 0.000 0.974 607 E CA 1.311 57.448 56.400 -0.438 0.000 0.936 607 E CB 0.133 29.556 29.700 -0.461 0.000 0.926 607 E HN 1.492 nan 8.360 nan 0.000 0.459 608 G N 2.958 111.859 108.800 0.167 0.000 2.258 608 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 608 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 608 G C 0.205 175.184 174.900 0.132 0.000 1.006 608 G CA 0.332 45.538 45.100 0.176 0.000 0.620 608 G HN 0.913 nan 8.290 nan 0.000 0.511 609 S N 1.206 116.934 115.700 0.048 0.000 2.204 609 S HA 0.556 5.026 4.470 -0.000 0.000 0.178 609 S C -0.370 174.217 174.600 -0.023 0.000 1.493 609 S CA -0.103 58.114 58.200 0.029 0.000 1.266 609 S CB 0.981 64.181 63.200 -0.000 0.000 1.232 609 S HN 0.792 nan 8.310 nan 0.000 0.406 610 E N 1.528 121.715 120.200 -0.022 0.000 2.204 610 E HA 0.544 4.894 4.350 -0.000 0.000 0.276 610 E C -2.739 173.816 176.600 -0.074 0.000 0.974 610 E CA -2.208 54.075 56.400 -0.196 0.000 0.815 610 E CB 0.616 29.961 29.700 -0.592 0.000 1.119 610 E HN 0.228 nan 8.360 nan 0.000 0.393 611 P HA 0.099 nan 4.420 nan 0.000 0.273 611 P C 0.211 177.560 177.300 0.083 0.000 1.250 611 P CA -0.357 62.778 63.100 0.058 0.000 0.793 611 P CB 0.970 32.742 31.700 0.121 0.000 1.011 612 D N 0.840 121.321 120.400 0.135 0.000 2.106 612 D HA -0.143 4.497 4.640 -0.000 0.000 0.191 612 D C 2.179 178.554 176.300 0.126 0.000 0.997 612 D CA 2.142 56.239 54.000 0.162 0.000 0.834 612 D CB -0.912 39.969 40.800 0.135 0.000 0.956 612 D HN 0.627 nan 8.370 nan 0.000 0.448 613 G N 0.432 109.317 108.800 0.140 0.000 2.547 613 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.221 613 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.221 613 G C 1.536 176.409 174.900 -0.046 0.000 1.140 613 G CA 0.879 46.085 45.100 0.177 0.000 0.760 613 G HN 0.272 nan 8.290 nan 0.000 0.583 614 F N 0.086 119.665 119.950 -0.619 0.000 2.011 614 F HA -0.130 4.396 4.527 -0.000 0.000 0.296 614 F C 2.642 178.133 175.800 -0.515 0.000 1.144 614 F CA 2.123 59.477 58.000 -1.077 0.000 1.185 614 F CB -0.372 37.924 39.000 -1.173 0.000 0.961 614 F HN 0.232 nan 8.300 nan 0.000 0.485 615 W N 0.584 121.797 121.300 -0.146 0.000 2.342 615 W HA -0.196 4.463 4.660 -0.000 0.000 0.297 615 W C 2.600 178.995 176.519 -0.207 0.000 1.213 615 W CA 1.133 58.364 57.345 -0.190 0.000 1.251 615 W CB -0.368 29.078 29.460 -0.023 0.000 1.136 615 W HN 0.154 nan 8.180 nan 0.000 0.526 616 E N 0.293 120.545 120.200 0.087 0.000 2.107 616 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 616 E C 2.248 178.834 176.600 -0.022 0.000 0.982 616 E CA 1.086 57.512 56.400 0.044 0.000 0.809 616 E CB -0.217 29.520 29.700 0.062 0.000 0.756 616 E HN 0.190 nan 8.360 nan 0.000 0.459 617 A N 0.684 123.456 122.820 -0.080 0.000 2.125 617 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 617 A C 1.890 179.381 177.584 -0.154 0.000 1.156 617 A CA 0.704 52.688 52.037 -0.089 0.000 0.671 617 A CB -0.267 18.702 19.000 -0.052 0.000 0.794 617 A HN 0.222 nan 8.150 nan 0.000 0.459 618 L N -1.012 120.083 121.223 -0.214 0.000 2.685 618 L HA 0.245 4.584 4.340 -0.000 0.000 0.233 618 L C 1.370 178.189 176.870 -0.084 0.000 1.173 618 L CA 0.335 55.056 54.840 -0.198 0.000 0.961 618 L CB -0.096 41.775 42.059 -0.313 0.000 1.217 618 L HN 0.519 nan 8.230 nan 0.000 0.478 619 G N 0.376 109.145 108.800 -0.051 0.000 2.246 619 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.273 619 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.273 619 G C 0.548 175.437 174.900 -0.019 0.000 1.055 619 G CA 0.210 45.293 45.100 -0.028 0.000 0.851 619 G HN 0.834 nan 8.290 nan 0.000 0.500 620 G N -1.481 107.322 108.800 0.006 0.000 2.697 620 G HA2 0.239 4.198 3.960 -0.000 0.000 0.686 620 G HA3 0.239 4.198 3.960 -0.000 0.000 0.686 620 G C -0.211 174.651 174.900 -0.063 0.000 1.179 620 G CA 0.162 45.256 45.100 -0.010 0.000 0.765 620 G HN 0.913 nan 8.290 nan 0.000 0.649 621 K N 0.329 120.593 120.400 -0.227 0.000 2.414 621 K HA 0.576 4.896 4.320 -0.000 0.000 0.272 621 K C 0.587 176.912 176.600 -0.458 0.000 0.993 621 K CA 0.730 56.594 56.287 -0.705 0.000 0.964 621 K CB 0.606 32.513 32.500 -0.989 0.000 0.925 621 K HN 1.817 nan 8.250 nan 0.000 0.487 622 A N 1.869 124.395 122.820 -0.491 0.000 2.536 622 A HA 0.619 4.938 4.320 -0.000 0.000 0.293 622 A C -1.733 175.751 177.584 -0.166 0.000 1.119 622 A CA -0.479 51.414 52.037 -0.240 0.000 0.654 622 A CB 0.735 19.660 19.000 -0.126 0.000 1.291 622 A HN 0.710 nan 8.150 nan 0.000 0.439 623 A N -0.179 122.573 122.820 -0.112 0.000 2.328 623 A HA 0.702 5.022 4.320 -0.000 0.000 0.284 623 A C -0.254 177.305 177.584 -0.042 0.000 1.160 623 A CA -0.011 51.944 52.037 -0.135 0.000 0.818 623 A CB -0.407 18.510 19.000 -0.137 0.000 1.087 623 A HN 1.774 nan 8.150 nan 0.000 0.504 624 Y N 0.461 120.728 120.300 -0.056 0.000 2.968 624 Y HA 0.746 5.296 4.550 -0.000 0.000 0.316 624 Y C 0.082 175.953 175.900 -0.048 0.000 1.359 624 Y CA -1.597 56.464 58.100 -0.064 0.000 1.107 624 Y CB 0.675 39.080 38.460 -0.091 0.000 1.374 624 Y HN 0.466 nan 8.280 nan 0.000 0.621 625 R N 0.997 121.628 120.500 0.218 0.000 2.308 625 R HA 0.415 4.755 4.340 -0.000 0.000 0.325 625 R C -0.735 175.601 176.300 0.061 0.000 1.161 625 R CA -0.018 56.118 56.100 0.060 0.000 1.022 625 R CB 0.413 30.726 30.300 0.021 0.000 1.091 625 R HN 0.703 nan 8.270 nan 0.000 0.497 626 T N 0.580 115.100 114.554 -0.057 0.000 2.883 626 T HA 0.675 5.024 4.350 -0.000 0.000 0.296 626 T C -1.344 173.342 174.700 -0.022 0.000 1.117 626 T CA -0.516 61.559 62.100 -0.042 0.000 1.006 626 T CB 1.491 70.293 68.868 -0.110 0.000 1.191 626 T HN 0.577 nan 8.240 nan 0.000 0.508 627 S N 2.187 117.897 115.700 0.017 0.000 2.622 627 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 627 S C -2.776 171.880 174.600 0.094 0.000 1.112 627 S CA -0.879 57.366 58.200 0.074 0.000 0.837 627 S CB 0.927 64.215 63.200 0.147 0.000 1.082 627 S HN 0.418 nan 8.310 nan 0.000 0.456 628 P HA -0.136 nan 4.420 nan 0.000 0.217 628 P C 1.547 178.933 177.300 0.142 0.000 1.151 628 P CA 1.534 64.699 63.100 0.108 0.000 0.849 628 P CB 0.036 31.799 31.700 0.106 0.000 0.787 629 R N -0.542 120.081 120.500 0.206 0.000 2.062 629 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 629 R C 2.296 178.764 176.300 0.280 0.000 1.125 629 R CA 0.953 57.232 56.100 0.298 0.000 0.966 629 R CB -1.198 29.363 30.300 0.436 0.000 0.861 629 R HN 0.067 nan 8.270 nan 0.000 0.433 630 L N 0.727 122.030 121.223 0.132 0.000 2.081 630 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 630 L C 2.256 179.115 176.870 -0.019 0.000 1.080 630 L CA 1.627 56.368 54.840 -0.166 0.000 0.754 630 L CB -0.297 41.579 42.059 -0.304 0.000 0.893 630 L HN 0.229 nan 8.230 nan 0.000 0.433 631 K N -0.777 119.654 120.400 0.052 0.000 2.288 631 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 631 K C 0.500 177.141 176.600 0.069 0.000 1.048 631 K CA 0.145 56.470 56.287 0.063 0.000 0.956 631 K CB -0.124 32.417 32.500 0.068 0.000 0.746 631 K HN 0.174 nan 8.250 nan 0.000 0.461 632 D N 1.957 122.419 120.400 0.103 0.000 2.402 632 D HA -0.063 4.577 4.640 -0.000 0.000 0.268 632 D C 0.790 177.142 176.300 0.087 0.000 1.294 632 D CA 0.540 54.604 54.000 0.106 0.000 0.945 632 D CB 0.856 41.747 40.800 0.153 0.000 1.112 632 D HN -0.008 nan 8.370 nan 0.000 0.517 633 K N 3.071 123.503 120.400 0.054 0.000 2.009 633 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 633 K C 1.099 177.720 176.600 0.036 0.000 1.049 633 K CA 1.049 57.357 56.287 0.035 0.000 0.929 633 K CB 0.083 32.591 32.500 0.014 0.000 0.714 633 K HN 0.057 nan 8.250 nan 0.000 0.440 634 K N 1.545 121.966 120.400 0.034 0.000 3.358 634 K HA 0.018 4.338 4.320 -0.000 0.000 0.297 634 K C -0.217 176.393 176.600 0.018 0.000 1.064 634 K CA 0.013 56.312 56.287 0.019 0.000 1.144 634 K CB -0.544 31.963 32.500 0.013 0.000 1.289 634 K HN 0.098 nan 8.250 nan 0.000 0.372 635 M N 1.932 121.553 119.600 0.035 0.000 2.982 635 M HA -0.054 4.426 4.480 -0.000 0.000 0.293 635 M C -0.767 175.522 176.300 -0.018 0.000 1.611 635 M CA 0.498 55.821 55.300 0.037 0.000 1.576 635 M CB 0.044 32.694 32.600 0.084 0.000 1.555 635 M HN 0.355 nan 8.290 nan 0.000 0.485 636 D N 1.982 122.343 120.400 -0.064 0.000 3.066 636 D HA 0.308 4.948 4.640 -0.000 0.000 0.225 636 D C 1.469 177.648 176.300 -0.202 0.000 1.397 636 D CA 0.697 54.631 54.000 -0.109 0.000 1.344 636 D CB -0.270 40.470 40.800 -0.100 0.000 0.934 636 D HN 0.539 nan 8.370 nan 0.000 0.202 637 A N -0.283 122.342 122.820 -0.325 0.000 2.067 637 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 637 A C -0.010 177.042 177.584 -0.886 0.000 1.158 637 A CA 1.334 53.018 52.037 -0.589 0.000 0.661 637 A CB -0.682 17.887 19.000 -0.717 0.000 0.801 637 A HN 0.435 nan 8.150 nan 0.000 0.452 638 H N -0.605 118.245 119.070 -0.366 0.000 2.854 638 H HA 0.395 4.951 4.556 -0.000 0.000 0.275 638 H C -2.730 172.472 175.328 -0.209 0.000 1.198 638 H CA -1.831 53.975 56.048 -0.404 0.000 1.489 638 H CB 0.680 29.895 29.762 -0.913 0.000 1.519 638 H HN 0.225 nan 8.280 nan 0.000 0.503 639 P HA 0.109 nan 4.420 nan 0.000 0.274 639 P C -2.480 174.765 177.300 -0.090 0.000 1.256 639 P CA -1.519 61.543 63.100 -0.064 0.000 0.795 639 P CB 0.317 31.980 31.700 -0.062 0.000 1.038 640 P HA 0.300 nan 4.420 nan 0.000 0.278 640 P C -0.784 176.376 177.300 -0.234 0.000 1.238 640 P CA -0.170 62.723 63.100 -0.344 0.000 0.794 640 P CB 1.087 32.333 31.700 -0.756 0.000 0.955 641 R N 1.392 121.784 120.500 -0.181 0.000 2.561 641 R HA 0.558 4.898 4.340 -0.000 0.000 0.297 641 R C -0.838 175.259 176.300 -0.338 0.000 0.969 641 R CA -1.051 54.897 56.100 -0.253 0.000 0.879 641 R CB 1.717 31.944 30.300 -0.121 0.000 1.178 641 R HN 0.368 nan 8.270 nan 0.000 0.445 642 L N 3.515 124.450 121.223 -0.480 0.000 2.307 642 L HA 0.596 4.935 4.340 -0.000 0.000 0.284 642 L C -1.558 174.959 176.870 -0.589 0.000 1.023 642 L CA -0.142 54.496 54.840 -0.337 0.000 0.810 642 L CB 0.884 42.834 42.059 -0.181 0.000 1.231 642 L HN 0.460 nan 8.230 nan 0.000 0.423 643 F N 3.590 123.568 119.950 0.047 0.000 2.551 643 F HA 0.762 5.289 4.527 -0.000 0.000 0.316 643 F C 0.281 176.108 175.800 0.045 0.000 1.089 643 F CA -0.721 57.301 58.000 0.036 0.000 0.915 643 F CB 1.912 40.910 39.000 -0.004 0.000 1.186 643 F HN 0.599 nan 8.300 nan 0.000 0.456 644 A N 1.621 124.559 122.820 0.197 0.000 2.274 644 A HA 0.616 4.936 4.320 -0.000 0.000 0.309 644 A C -1.047 176.549 177.584 0.019 0.000 1.226 644 A CA -0.478 51.626 52.037 0.112 0.000 0.853 644 A CB 0.039 19.082 19.000 0.071 0.000 1.146 644 A HN 0.882 nan 8.150 nan 0.000 0.518 645 C N 2.381 121.664 119.300 -0.027 0.000 2.251 645 C HA 0.684 5.144 4.460 -0.000 0.000 0.323 645 C C 0.863 175.716 174.990 -0.227 0.000 1.241 645 C CA -0.536 58.295 59.018 -0.311 0.000 1.601 645 C CB -0.324 27.272 27.740 -0.241 0.000 2.251 645 C HN 0.855 nan 8.230 nan 0.000 0.488 646 S N 1.547 117.075 115.700 -0.287 0.000 2.532 646 S HA 0.442 4.912 4.470 -0.000 0.000 0.301 646 S C 0.739 175.262 174.600 -0.128 0.000 1.083 646 S CA -0.689 57.434 58.200 -0.129 0.000 1.025 646 S CB 0.609 63.772 63.200 -0.061 0.000 1.056 646 S HN 0.894 nan 8.310 nan 0.000 0.494 647 N N 2.304 121.003 118.700 -0.002 0.000 2.205 647 N HA 0.141 4.881 4.740 -0.000 0.000 0.201 647 N C 0.962 176.494 175.510 0.037 0.000 1.128 647 N CA -0.444 52.636 53.050 0.050 0.000 0.867 647 N CB 0.166 38.725 38.487 0.120 0.000 0.996 647 N HN 0.427 nan 8.380 nan 0.000 0.503 648 K N 1.636 122.047 120.400 0.020 0.000 2.108 648 K HA -0.224 4.096 4.320 -0.000 0.000 0.219 648 K C 1.948 178.562 176.600 0.024 0.000 1.054 648 K CA 2.567 58.866 56.287 0.021 0.000 0.945 648 K CB -0.533 31.976 32.500 0.015 0.000 0.728 648 K HN 0.487 nan 8.250 nan 0.000 0.462 649 I N -3.157 117.426 120.570 0.023 0.000 3.334 649 I HA 0.094 4.263 4.170 -0.000 0.000 0.282 649 I C 1.040 177.177 176.117 0.033 0.000 1.313 649 I CA 0.976 62.292 61.300 0.026 0.000 1.396 649 I CB 0.012 38.027 38.000 0.024 0.000 1.054 649 I HN 0.340 nan 8.210 nan 0.000 0.495 650 G N 1.025 109.849 108.800 0.040 0.000 2.179 650 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 650 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 650 G C 0.214 175.150 174.900 0.061 0.000 0.990 650 G CA -0.066 45.062 45.100 0.045 0.000 0.646 650 G HN 0.515 nan 8.290 nan 0.000 0.517 651 R N -1.342 119.203 120.500 0.075 0.000 2.817 651 R HA 0.567 4.906 4.340 -0.000 0.000 0.268 651 R C -1.276 175.116 176.300 0.154 0.000 1.027 651 R CA -0.966 55.203 56.100 0.114 0.000 0.928 651 R CB 1.223 31.582 30.300 0.098 0.000 1.228 651 R HN 0.154 nan 8.270 nan 0.000 0.469 652 F N 2.132 122.100 119.950 0.030 0.000 2.421 652 F HA 0.352 4.878 4.527 -0.000 0.000 0.358 652 F C -0.650 175.177 175.800 0.044 0.000 1.115 652 F CA -0.191 57.831 58.000 0.037 0.000 1.160 652 F CB 0.717 39.736 39.000 0.032 0.000 1.123 652 F HN 0.011 nan 8.300 nan 0.000 0.508 653 V N 7.404 127.136 119.914 -0.303 0.000 2.815 653 V HA 0.493 4.612 4.120 -0.000 0.000 0.314 653 V C -0.105 175.763 176.094 -0.377 0.000 1.064 653 V CA -0.978 61.205 62.300 -0.194 0.000 0.952 653 V CB 2.125 33.893 31.823 -0.092 0.000 1.020 653 V HN 0.572 nan 8.190 nan 0.000 0.439 654 I N 2.514 122.998 120.570 -0.143 0.000 2.478 654 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 654 I C -0.517 175.651 176.117 0.084 0.000 1.042 654 I CA -0.379 60.885 61.300 -0.059 0.000 1.067 654 I CB 1.993 40.013 38.000 0.034 0.000 1.233 654 I HN 0.609 nan 8.210 nan 0.000 0.431 655 E N 4.804 125.079 120.200 0.127 0.000 2.238 655 E HA 0.270 4.620 4.350 -0.000 0.000 0.267 655 E C -1.018 175.741 176.600 0.266 0.000 0.887 655 E CA -0.799 55.705 56.400 0.173 0.000 0.769 655 E CB 2.977 32.731 29.700 0.090 0.000 1.187 655 E HN 0.518 nan 8.360 nan 0.000 0.416 656 E N 2.184 122.553 120.200 0.281 0.000 2.324 656 E HA 0.108 4.458 4.350 -0.000 0.000 0.271 656 E C -0.742 175.827 176.600 -0.052 0.000 1.028 656 E CA -0.407 56.016 56.400 0.039 0.000 0.890 656 E CB 0.849 30.558 29.700 0.016 0.000 1.004 656 E HN 0.131 nan 8.360 nan 0.000 0.431 657 V N 8.078 127.911 119.914 -0.135 0.000 2.479 657 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 657 V C -1.701 174.330 176.094 -0.105 0.000 1.031 657 V CA -0.924 61.324 62.300 -0.087 0.000 1.038 657 V CB 0.552 32.331 31.823 -0.073 0.000 0.981 657 V HN 0.735 nan 8.190 nan 0.000 0.478 658 P HA 0.699 nan 4.420 nan 0.000 0.287 658 P C 0.246 177.517 177.300 -0.048 0.000 1.279 658 P CA 0.427 63.495 63.100 -0.053 0.000 0.867 658 P CB 2.104 33.790 31.700 -0.023 0.000 1.127 659 G N 1.306 110.079 108.800 -0.046 0.000 2.503 659 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.235 659 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.235 659 G C -0.990 173.882 174.900 -0.047 0.000 1.179 659 G CA -0.426 44.652 45.100 -0.037 0.000 0.944 659 G HN 0.592 nan 8.290 nan 0.000 0.580 660 E N 1.078 121.256 120.200 -0.038 0.000 2.156 660 E HA 0.518 4.868 4.350 -0.000 0.000 0.279 660 E C 0.492 177.070 176.600 -0.037 0.000 0.965 660 E CA -0.549 55.829 56.400 -0.036 0.000 0.789 660 E CB 1.206 30.895 29.700 -0.019 0.000 1.098 660 E HN 0.517 nan 8.360 nan 0.000 0.397 661 L N 3.877 125.052 121.223 -0.079 0.000 2.513 661 L HA 0.181 4.520 4.340 -0.000 0.000 0.272 661 L C 0.573 177.508 176.870 0.110 0.000 1.187 661 L CA 0.709 55.486 54.840 -0.105 0.000 0.895 661 L CB -0.046 41.750 42.059 -0.438 0.000 1.147 661 L HN 0.363 nan 8.230 nan 0.000 0.483 662 M N 2.100 121.859 119.600 0.265 0.000 2.531 662 M HA 0.157 4.637 4.480 -0.000 0.000 0.286 662 M C 0.452 176.812 176.300 0.099 0.000 1.232 662 M CA -0.583 54.853 55.300 0.226 0.000 0.877 662 M CB 2.709 35.326 32.600 0.028 0.000 1.726 662 M HN 0.515 nan 8.290 nan 0.000 0.463 663 Q N 0.953 120.632 119.800 -0.203 0.000 2.077 663 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 663 Q C 1.322 177.040 176.000 -0.471 0.000 0.989 663 Q CA 1.931 57.328 55.803 -0.677 0.000 0.853 663 Q CB 0.227 28.128 28.738 -1.394 0.000 0.907 663 Q HN 0.569 nan 8.270 nan 0.000 0.418 664 E N 0.644 120.630 120.200 -0.357 0.000 2.273 664 E HA -0.189 4.160 4.350 -0.000 0.000 0.198 664 E C 1.195 177.787 176.600 -0.013 0.000 1.002 664 E CA 1.048 57.403 56.400 -0.075 0.000 0.828 664 E CB -0.135 29.549 29.700 -0.025 0.000 0.747 664 E HN 0.430 nan 8.360 nan 0.000 0.491 665 D N -0.434 119.946 120.400 -0.034 0.000 2.312 665 D HA -0.055 4.584 4.640 -0.000 0.000 0.211 665 D C 0.387 176.671 176.300 -0.026 0.000 0.964 665 D CA 0.266 54.267 54.000 0.002 0.000 0.877 665 D CB 0.054 40.876 40.800 0.036 0.000 0.924 665 D HN 0.209 nan 8.370 nan 0.000 0.515 666 L N 1.358 122.501 121.223 -0.134 0.000 2.334 666 L HA 0.342 4.681 4.340 -0.000 0.000 0.286 666 L C 0.362 177.185 176.870 -0.078 0.000 1.108 666 L CA -0.716 53.884 54.840 -0.399 0.000 0.875 666 L CB 0.605 41.980 42.059 -1.140 0.000 1.246 666 L HN -0.183 nan 8.230 nan 0.000 0.439 667 A N 1.890 124.778 122.820 0.113 0.000 2.396 667 A HA 0.290 4.610 4.320 -0.000 0.000 0.279 667 A C 1.543 179.348 177.584 0.369 0.000 1.165 667 A CA -0.080 52.090 52.037 0.222 0.000 0.824 667 A CB 0.233 19.327 19.000 0.158 0.000 1.100 667 A HN 0.862 nan 8.150 nan 0.000 0.516 668 T N 0.222 114.960 114.554 0.308 0.000 2.822 668 T HA -0.212 4.137 4.350 -0.000 0.000 0.270 668 T C 1.011 175.772 174.700 0.102 0.000 1.064 668 T CA 2.026 64.236 62.100 0.184 0.000 1.131 668 T CB -0.350 68.555 68.868 0.062 0.000 0.858 668 T HN 0.555 nan 8.240 nan 0.000 0.483 669 D N 1.709 122.178 120.400 0.115 0.000 2.178 669 D HA 0.054 4.693 4.640 -0.000 0.000 0.202 669 D C 0.691 177.045 176.300 0.091 0.000 0.974 669 D CA 0.883 54.930 54.000 0.079 0.000 0.841 669 D CB -0.138 40.704 40.800 0.070 0.000 0.953 669 D HN 0.520 nan 8.370 nan 0.000 0.478 670 D N -1.365 119.129 120.400 0.156 0.000 2.588 670 D HA 0.376 5.016 4.640 -0.000 0.000 0.268 670 D C -0.529 175.898 176.300 0.212 0.000 1.176 670 D CA -0.632 53.462 54.000 0.158 0.000 1.080 670 D CB 1.570 42.461 40.800 0.153 0.000 1.186 670 D HN -0.333 nan 8.370 nan 0.000 0.619 671 V N 1.357 121.399 119.914 0.215 0.000 2.531 671 V HA 0.371 4.490 4.120 -0.000 0.000 0.301 671 V C -0.394 175.885 176.094 0.308 0.000 1.034 671 V CA -0.673 61.784 62.300 0.262 0.000 0.865 671 V CB 1.469 33.410 31.823 0.197 0.000 0.995 671 V HN 0.354 nan 8.190 nan 0.000 0.424 672 M N 5.255 125.120 119.600 0.441 0.000 2.598 672 M HA 0.639 5.119 4.480 -0.000 0.000 0.317 672 M C -1.213 175.315 176.300 0.381 0.000 1.201 672 M CA -0.956 54.574 55.300 0.383 0.000 0.971 672 M CB 1.756 34.587 32.600 0.385 0.000 1.657 672 M HN 0.273 nan 8.290 nan 0.000 0.470 673 L N 2.506 123.928 121.223 0.331 0.000 2.372 673 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 673 L C -0.923 176.148 176.870 0.336 0.000 0.988 673 L CA -0.120 54.907 54.840 0.312 0.000 0.833 673 L CB 1.489 43.660 42.059 0.187 0.000 1.236 673 L HN 0.560 nan 8.230 nan 0.000 0.410 674 L N 3.879 125.330 121.223 0.380 0.000 2.295 674 L HA 0.443 4.782 4.340 -0.000 0.000 0.281 674 L C -0.940 176.071 176.870 0.236 0.000 1.018 674 L CA -0.333 54.663 54.840 0.260 0.000 0.841 674 L CB 1.324 43.568 42.059 0.308 0.000 1.218 674 L HN 0.542 nan 8.230 nan 0.000 0.424 675 D N 3.101 123.583 120.400 0.136 0.000 2.443 675 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 675 D C 0.991 177.303 176.300 0.020 0.000 1.097 675 D CA -0.198 53.880 54.000 0.130 0.000 0.865 675 D CB 1.418 42.370 40.800 0.255 0.000 1.034 675 D HN 0.605 nan 8.370 nan 0.000 0.511 676 T N 1.341 115.876 114.554 -0.032 0.000 3.188 676 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 676 T C 1.303 176.069 174.700 0.111 0.000 1.077 676 T CA -0.195 61.804 62.100 -0.168 0.000 0.967 676 T CB -0.521 68.179 68.868 -0.280 0.000 1.006 676 T HN 0.649 nan 8.240 nan 0.000 0.552 677 W N 1.555 122.801 121.300 -0.091 0.000 0.476 677 W HA -0.361 4.299 4.660 -0.000 0.000 0.215 677 W C 0.214 176.692 176.519 -0.069 0.000 0.916 677 W CA 1.878 59.169 57.345 -0.089 0.000 0.331 677 W CB -1.586 27.825 29.460 -0.082 0.000 1.909 677 W HN 0.576 nan 8.180 nan 0.000 1.248 678 D N 1.190 121.563 120.400 -0.046 0.000 2.347 678 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 678 D C 0.813 177.014 176.300 -0.166 0.000 0.985 678 D CA 1.243 55.160 54.000 -0.138 0.000 0.879 678 D CB 0.121 40.955 40.800 0.057 0.000 0.919 678 D HN 0.381 nan 8.370 nan 0.000 0.526 679 Q N -0.378 119.333 119.800 -0.148 0.000 2.435 679 Q HA 0.480 4.820 4.340 -0.000 0.000 0.282 679 Q C -2.129 173.744 176.000 -0.212 0.000 1.020 679 Q CA -0.834 54.836 55.803 -0.221 0.000 0.820 679 Q CB 2.902 31.468 28.738 -0.288 0.000 1.436 679 Q HN -0.098 nan 8.270 nan 0.000 0.395 680 V N 3.435 123.209 119.914 -0.233 0.000 2.409 680 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 680 V C -1.025 175.005 176.094 -0.108 0.000 1.020 680 V CA -0.441 61.798 62.300 -0.101 0.000 0.848 680 V CB 1.022 32.821 31.823 -0.040 0.000 0.990 680 V HN 0.598 nan 8.190 nan 0.000 0.430 681 F N 3.699 123.765 119.950 0.193 0.000 2.404 681 F HA 0.518 5.045 4.527 -0.000 0.000 0.339 681 F C 0.324 176.282 175.800 0.264 0.000 1.105 681 F CA -0.603 57.563 58.000 0.277 0.000 1.087 681 F CB 1.720 41.038 39.000 0.530 0.000 1.143 681 F HN 0.151 nan 8.300 nan 0.000 0.491 682 V N 3.567 123.708 119.914 0.379 0.000 2.294 682 V HA 0.063 4.182 4.120 -0.000 0.000 0.272 682 V C -0.940 175.332 176.094 0.297 0.000 1.027 682 V CA -0.853 61.623 62.300 0.293 0.000 0.823 682 V CB 0.499 32.416 31.823 0.157 0.000 1.030 682 V HN 0.754 nan 8.190 nan 0.000 0.457 683 W N 6.191 127.585 121.300 0.157 0.000 2.387 683 W HA 0.538 5.198 4.660 -0.000 0.000 0.310 683 W C -0.390 176.152 176.519 0.038 0.000 1.181 683 W CA -0.497 56.868 57.345 0.033 0.000 1.333 683 W CB 1.161 30.683 29.460 0.104 0.000 1.286 683 W HN 0.355 nan 8.180 nan 0.000 0.455 684 V N 8.293 127.948 119.914 -0.432 0.000 2.353 684 V HA 0.318 4.437 4.120 -0.000 0.000 0.264 684 V C 1.096 176.634 176.094 -0.927 0.000 1.049 684 V CA -0.445 61.584 62.300 -0.452 0.000 0.896 684 V CB 0.060 31.711 31.823 -0.287 0.000 1.025 684 V HN 0.718 nan 8.190 nan 0.000 0.475 685 G N 3.373 111.692 108.800 -0.801 0.000 2.398 685 G HA2 0.137 4.097 3.960 -0.000 0.000 0.246 685 G HA3 0.137 4.097 3.960 -0.000 0.000 0.246 685 G C 0.818 175.470 174.900 -0.412 0.000 1.289 685 G CA -0.253 44.393 45.100 -0.756 0.000 0.869 685 G HN 0.757 nan 8.290 nan 0.000 0.543 686 K N 0.773 120.932 120.400 -0.402 0.000 2.032 686 K HA -0.145 4.175 4.320 -0.000 0.000 0.218 686 K C 0.561 177.067 176.600 -0.157 0.000 1.054 686 K CA 1.801 57.931 56.287 -0.262 0.000 0.941 686 K CB -0.015 32.342 32.500 -0.240 0.000 0.720 686 K HN 0.656 nan 8.250 nan 0.000 0.449 687 D N 1.310 121.646 120.400 -0.107 0.000 2.943 687 D HA 0.028 4.667 4.640 -0.000 0.000 0.249 687 D C -0.523 175.755 176.300 -0.036 0.000 1.231 687 D CA 0.029 53.995 54.000 -0.058 0.000 0.979 687 D CB 0.544 41.325 40.800 -0.031 0.000 1.053 687 D HN 0.095 nan 8.370 nan 0.000 0.504 688 S N 0.073 115.743 115.700 -0.049 0.000 2.538 688 S HA 0.252 4.722 4.470 -0.000 0.000 0.288 688 S C -0.223 174.367 174.600 -0.016 0.000 1.108 688 S CA -0.911 57.278 58.200 -0.019 0.000 0.971 688 S CB 2.727 65.918 63.200 -0.015 0.000 1.041 688 S HN 0.110 nan 8.310 nan 0.000 0.483 689 Q N 1.303 121.108 119.800 0.009 0.000 2.361 689 Q HA 0.053 4.392 4.340 -0.000 0.000 0.276 689 Q C 0.823 176.827 176.000 0.007 0.000 1.022 689 Q CA -0.011 55.798 55.803 0.009 0.000 0.898 689 Q CB 0.564 29.319 28.738 0.027 0.000 1.246 689 Q HN 0.901 nan 8.270 nan 0.000 0.410 690 E N 2.137 122.333 120.200 -0.007 0.000 2.209 690 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 690 E C 0.887 177.487 176.600 0.000 0.000 0.993 690 E CA 1.608 58.000 56.400 -0.013 0.000 0.819 690 E CB 0.234 29.920 29.700 -0.022 0.000 0.745 690 E HN 0.525 nan 8.360 nan 0.000 0.477 691 E N 0.263 120.472 120.200 0.014 0.000 2.204 691 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 691 E C 1.796 178.421 176.600 0.042 0.000 0.989 691 E CA 1.146 57.557 56.400 0.017 0.000 0.824 691 E CB -0.092 29.625 29.700 0.029 0.000 0.756 691 E HN 0.434 nan 8.360 nan 0.000 0.477 692 E N 0.287 120.541 120.200 0.091 0.000 2.107 692 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 692 E C 1.883 178.568 176.600 0.143 0.000 0.982 692 E CA 0.744 57.257 56.400 0.188 0.000 0.809 692 E CB 0.042 29.853 29.700 0.185 0.000 0.756 692 E HN 0.081 nan 8.360 nan 0.000 0.459 693 K N 0.412 120.850 120.400 0.064 0.000 1.991 693 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 693 K C 2.109 178.710 176.600 0.002 0.000 1.049 693 K CA 1.935 58.241 56.287 0.032 0.000 0.932 693 K CB -0.196 32.300 32.500 -0.007 0.000 0.717 693 K HN 0.049 nan 8.250 nan 0.000 0.441 694 T N 1.469 116.009 114.554 -0.023 0.000 2.594 694 T HA -0.221 4.128 4.350 -0.000 0.000 0.266 694 T C 1.633 176.271 174.700 -0.103 0.000 1.070 694 T CA 2.067 64.134 62.100 -0.055 0.000 1.166 694 T CB -0.322 68.511 68.868 -0.057 0.000 0.862 694 T HN 0.426 nan 8.240 nan 0.000 0.436 695 E N 0.547 120.649 120.200 -0.163 0.000 2.216 695 E HA 0.069 4.419 4.350 -0.000 0.000 0.192 695 E C 2.607 178.981 176.600 -0.377 0.000 0.988 695 E CA 0.647 56.803 56.400 -0.408 0.000 0.834 695 E CB -0.181 29.061 29.700 -0.764 0.000 0.772 695 E HN 0.505 nan 8.360 nan 0.000 0.479 696 A N 1.439 124.230 122.820 -0.050 0.000 1.877 696 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 696 A C 2.201 179.796 177.584 0.019 0.000 1.186 696 A CA 1.066 53.174 52.037 0.118 0.000 0.620 696 A CB -0.688 18.421 19.000 0.180 0.000 0.822 696 A HN 0.132 nan 8.150 nan 0.000 0.443 697 L N -0.549 120.667 121.223 -0.011 0.000 2.042 697 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 697 L C 2.780 179.628 176.870 -0.036 0.000 1.076 697 L CA 1.862 56.691 54.840 -0.019 0.000 0.749 697 L CB -0.800 41.244 42.059 -0.024 0.000 0.893 697 L HN 0.381 nan 8.230 nan 0.000 0.432 698 T N -1.555 112.957 114.554 -0.070 0.000 2.821 698 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 698 T C 2.122 176.805 174.700 -0.029 0.000 1.046 698 T CA 1.438 63.498 62.100 -0.066 0.000 1.139 698 T CB -0.108 68.695 68.868 -0.108 0.000 0.871 698 T HN 0.254 nan 8.240 nan 0.000 0.454 699 S N 1.591 117.270 115.700 -0.035 0.000 2.368 699 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 699 S C 2.621 177.249 174.600 0.046 0.000 1.030 699 S CA 0.902 59.137 58.200 0.058 0.000 0.999 699 S CB -0.570 62.673 63.200 0.072 0.000 0.844 699 S HN 0.601 nan 8.310 nan 0.000 0.459 700 A N 1.757 124.555 122.820 -0.038 0.000 1.940 700 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 700 A C 2.047 179.652 177.584 0.034 0.000 1.176 700 A CA 1.781 53.800 52.037 -0.030 0.000 0.631 700 A CB -0.491 18.497 19.000 -0.021 0.000 0.814 700 A HN 0.457 nan 8.150 nan 0.000 0.446 701 K N -0.562 119.850 120.400 0.021 0.000 2.001 701 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 701 K C 2.390 179.015 176.600 0.042 0.000 1.048 701 K CA 1.260 57.556 56.287 0.014 0.000 0.932 701 K CB -0.286 32.209 32.500 -0.008 0.000 0.715 701 K HN 0.399 nan 8.250 nan 0.000 0.437 702 R N -0.132 120.410 120.500 0.070 0.000 2.103 702 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 702 R C 2.122 178.477 176.300 0.091 0.000 1.142 702 R CA 1.901 58.047 56.100 0.077 0.000 0.960 702 R CB -0.526 29.831 30.300 0.096 0.000 0.858 702 R HN 0.344 nan 8.270 nan 0.000 0.439 703 Y N 0.607 120.873 120.300 -0.058 0.000 2.070 703 Y HA -0.247 4.302 4.550 -0.000 0.000 0.280 703 Y C 2.477 178.344 175.900 -0.055 0.000 1.148 703 Y CA 1.770 59.832 58.100 -0.063 0.000 1.125 703 Y CB -0.251 38.162 38.460 -0.079 0.000 0.975 703 Y HN 0.026 nan 8.280 nan 0.000 0.492 704 I N 0.032 120.659 120.570 0.095 0.000 2.194 704 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 704 I C 1.871 177.963 176.117 -0.042 0.000 1.093 704 I CA 1.708 62.993 61.300 -0.024 0.000 1.355 704 I CB -0.429 37.535 38.000 -0.061 0.000 1.046 704 I HN 0.326 nan 8.210 nan 0.000 0.413 705 E N 0.044 120.232 120.200 -0.021 0.000 2.427 705 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 705 E C 1.923 178.504 176.600 -0.031 0.000 1.028 705 E CA 0.843 57.226 56.400 -0.029 0.000 0.864 705 E CB -0.014 29.673 29.700 -0.022 0.000 0.813 705 E HN 0.470 nan 8.360 nan 0.000 0.514 706 T N 1.103 115.631 114.554 -0.044 0.000 2.570 706 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 706 T C 0.991 175.673 174.700 -0.031 0.000 1.071 706 T CA 1.582 63.646 62.100 -0.059 0.000 1.172 706 T CB -0.128 68.673 68.868 -0.111 0.000 0.864 706 T HN 0.082 nan 8.240 nan 0.000 0.421 707 D N 1.357 121.750 120.400 -0.012 0.000 2.477 707 D HA 0.251 4.890 4.640 -0.000 0.000 0.239 707 D C -2.107 174.198 176.300 0.009 0.000 1.102 707 D CA -2.440 51.567 54.000 0.013 0.000 0.901 707 D CB 1.571 42.400 40.800 0.047 0.000 1.026 707 D HN 0.081 nan 8.370 nan 0.000 0.515 708 P HA 0.120 nan 4.420 nan 0.000 0.235 708 P C 0.948 178.248 177.300 -0.001 0.000 1.177 708 P CA 0.224 63.315 63.100 -0.014 0.000 0.785 708 P CB 0.391 32.080 31.700 -0.017 0.000 0.885 709 A N -0.272 122.558 122.820 0.016 0.000 2.119 709 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 709 A C 1.889 179.506 177.584 0.054 0.000 1.153 709 A CA 1.026 53.080 52.037 0.029 0.000 0.692 709 A CB -0.960 18.058 19.000 0.030 0.000 0.799 709 A HN 0.173 nan 8.150 nan 0.000 0.458 710 N N -0.501 118.242 118.700 0.072 0.000 2.187 710 N HA 0.096 4.835 4.740 -0.000 0.000 0.212 710 N C -0.373 175.245 175.510 0.179 0.000 1.152 710 N CA 0.016 53.153 53.050 0.145 0.000 0.872 710 N CB 0.569 39.167 38.487 0.185 0.000 1.025 710 N HN 0.679 nan 8.380 nan 0.000 0.514 711 R N -0.074 120.438 120.500 0.020 0.000 2.634 711 R HA 0.133 4.473 4.340 -0.000 0.000 0.263 711 R C -1.828 174.372 176.300 -0.166 0.000 1.060 711 R CA -0.763 55.245 56.100 -0.153 0.000 0.898 711 R CB 0.536 30.479 30.300 -0.596 0.000 1.253 711 R HN -0.248 nan 8.270 nan 0.000 0.461 712 D N 1.864 122.154 120.400 -0.184 0.000 2.570 712 D HA -0.051 4.589 4.640 -0.000 0.000 0.243 712 D C 0.790 177.014 176.300 -0.128 0.000 1.171 712 D CA 0.362 54.285 54.000 -0.127 0.000 0.879 712 D CB 0.924 41.652 40.800 -0.120 0.000 1.143 712 D HN 0.567 nan 8.370 nan 0.000 0.511 713 R N 2.789 123.239 120.500 -0.082 0.000 2.140 713 R HA -0.159 4.181 4.340 -0.000 0.000 0.250 713 R C 1.192 177.445 176.300 -0.077 0.000 1.150 713 R CA 1.624 57.682 56.100 -0.070 0.000 0.966 713 R CB -0.091 30.181 30.300 -0.046 0.000 0.869 713 R HN 0.455 nan 8.270 nan 0.000 0.445 714 R N 0.118 120.571 120.500 -0.077 0.000 2.893 714 R HA 0.149 4.489 4.340 -0.000 0.000 0.317 714 R C -0.595 175.649 176.300 -0.093 0.000 1.239 714 R CA -0.102 55.955 56.100 -0.072 0.000 1.128 714 R CB 0.700 30.968 30.300 -0.052 0.000 1.377 714 R HN 0.028 nan 8.270 nan 0.000 0.583 715 T N 3.931 118.407 114.554 -0.129 0.000 2.853 715 T HA 0.083 4.433 4.350 -0.000 0.000 0.298 715 T C -1.898 172.723 174.700 -0.131 0.000 0.978 715 T CA -0.827 61.175 62.100 -0.163 0.000 1.152 715 T CB 0.660 69.383 68.868 -0.241 0.000 0.914 715 T HN 0.160 nan 8.240 nan 0.000 0.539 716 P HA 0.305 nan 4.420 nan 0.000 0.271 716 P C -0.601 176.621 177.300 -0.131 0.000 1.218 716 P CA -0.306 62.725 63.100 -0.114 0.000 0.780 716 P CB 0.712 32.344 31.700 -0.113 0.000 0.901 717 I N 1.757 122.269 120.570 -0.097 0.000 2.354 717 I HA 0.235 4.404 4.170 -0.000 0.000 0.292 717 I C 0.157 176.230 176.117 -0.073 0.000 0.989 717 I CA -0.208 61.041 61.300 -0.084 0.000 1.188 717 I CB 1.581 39.555 38.000 -0.044 0.000 1.342 717 I HN 0.196 nan 8.210 nan 0.000 0.457 718 T N 5.492 119.996 114.554 -0.084 0.000 2.833 718 T HA 0.343 4.693 4.350 -0.000 0.000 0.297 718 T C -0.133 174.642 174.700 0.124 0.000 1.015 718 T CA -0.481 61.616 62.100 -0.004 0.000 0.963 718 T CB 1.279 70.109 68.868 -0.062 0.000 0.955 718 T HN 0.128 nan 8.240 nan 0.000 0.449 719 V N 4.241 124.202 119.914 0.078 0.000 2.555 719 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 719 V C 0.076 176.206 176.094 0.060 0.000 1.044 719 V CA -0.264 62.074 62.300 0.063 0.000 1.026 719 V CB 1.146 32.971 31.823 0.003 0.000 0.981 719 V HN 0.675 nan 8.190 nan 0.000 0.480 720 V N 6.033 125.962 119.914 0.025 0.000 2.668 720 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 720 V C -0.186 175.765 176.094 -0.239 0.000 1.071 720 V CA -0.997 61.272 62.300 -0.053 0.000 0.894 720 V CB 2.064 33.854 31.823 -0.054 0.000 1.008 720 V HN 0.965 nan 8.190 nan 0.000 0.425 721 K N 3.493 123.738 120.400 -0.258 0.000 2.156 721 K HA 0.586 4.906 4.320 -0.000 0.000 0.250 721 K C -0.213 176.169 176.600 -0.364 0.000 0.955 721 K CA -0.815 55.208 56.287 -0.440 0.000 0.855 721 K CB 2.231 34.493 32.500 -0.396 0.000 1.101 721 K HN 0.624 nan 8.250 nan 0.000 0.434 722 Q N 0.563 119.928 119.800 -0.725 0.000 2.436 722 Q HA -0.059 4.281 4.340 -0.000 0.000 0.326 722 Q C 0.501 176.518 176.000 0.029 0.000 1.079 722 Q CA 1.900 57.404 55.803 -0.497 0.000 1.049 722 Q CB -0.427 27.815 28.738 -0.827 0.000 1.047 722 Q HN 0.996 nan 8.270 nan 0.000 0.386 723 G N 3.736 112.689 108.800 0.255 0.000 2.157 723 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 723 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 723 G C -0.136 174.667 174.900 -0.163 0.000 0.979 723 G CA 0.117 45.362 45.100 0.242 0.000 0.650 723 G HN 0.636 nan 8.290 nan 0.000 0.529 724 F N 1.067 121.083 119.950 0.110 0.000 2.697 724 F HA 0.288 4.814 4.527 -0.000 0.000 0.367 724 F C 0.451 176.263 175.800 0.019 0.000 1.300 724 F CA -0.796 57.232 58.000 0.047 0.000 1.121 724 F CB 0.378 39.369 39.000 -0.014 0.000 1.188 724 F HN 0.217 nan 8.300 nan 0.000 0.511 725 E N 2.426 122.730 120.200 0.173 0.000 2.259 725 E HA 0.319 4.669 4.350 -0.000 0.000 0.281 725 E C -2.705 173.912 176.600 0.028 0.000 1.027 725 E CA -1.997 54.424 56.400 0.034 0.000 0.838 725 E CB 0.805 30.486 29.700 -0.031 0.000 1.066 725 E HN 0.056 nan 8.360 nan 0.000 0.401 726 P HA 0.127 nan 4.420 nan 0.000 0.272 726 P C -2.098 175.216 177.300 0.024 0.000 1.223 726 P CA -1.438 61.700 63.100 0.064 0.000 0.784 726 P CB 0.135 31.916 31.700 0.136 0.000 0.923 727 P HA -0.213 nan 4.420 nan 0.000 0.217 727 P C 1.706 178.990 177.300 -0.028 0.000 1.151 727 P CA 2.094 65.166 63.100 -0.046 0.000 0.849 727 P CB -0.288 31.390 31.700 -0.038 0.000 0.787 728 S N -2.577 113.153 115.700 0.050 0.000 2.515 728 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 728 S C 1.745 176.423 174.600 0.129 0.000 0.987 728 S CA 0.197 58.458 58.200 0.101 0.000 0.936 728 S CB -1.361 61.987 63.200 0.247 0.000 0.766 728 S HN 0.046 nan 8.310 nan 0.000 0.528 729 F N 2.458 122.305 119.950 -0.171 0.000 2.074 729 F HA 0.080 4.607 4.527 -0.000 0.000 0.290 729 F C 2.232 178.037 175.800 0.008 0.000 1.118 729 F CA 1.287 59.102 58.000 -0.308 0.000 1.199 729 F CB -0.589 38.111 39.000 -0.500 0.000 1.012 729 F HN 0.050 nan 8.300 nan 0.000 0.472 730 V N 1.030 120.895 119.914 -0.083 0.000 2.317 730 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 730 V C 2.763 178.830 176.094 -0.045 0.000 1.065 730 V CA 2.017 64.115 62.300 -0.337 0.000 1.049 730 V CB -1.973 29.428 31.823 -0.703 0.000 0.651 730 V HN 0.616 nan 8.190 nan 0.000 0.450 731 G N -1.502 107.209 108.800 -0.147 0.000 2.532 731 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 731 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 731 G C 1.120 175.842 174.900 -0.297 0.000 1.102 731 G CA 0.728 45.688 45.100 -0.233 0.000 0.742 731 G HN 0.704 nan 8.290 nan 0.000 0.577 732 W N -0.950 120.306 121.300 -0.072 0.000 3.290 732 W HA 0.490 5.150 4.660 -0.000 0.000 0.287 732 W C -0.070 176.152 176.519 -0.494 0.000 1.288 732 W CA -1.149 56.008 57.345 -0.313 0.000 1.725 732 W CB 0.192 29.322 29.460 -0.550 0.000 1.103 732 W HN -0.105 nan 8.180 nan 0.000 0.670 733 F N 0.337 120.338 119.950 0.085 0.000 2.507 733 F HA 0.370 4.897 4.527 -0.000 0.000 0.327 733 F C -0.003 175.849 175.800 0.086 0.000 1.068 733 F CA -1.442 56.618 58.000 0.100 0.000 0.965 733 F CB 0.868 39.993 39.000 0.208 0.000 1.192 733 F HN -0.484 nan 8.300 nan 0.000 0.476 734 L N 3.009 124.365 121.223 0.221 0.000 2.356 734 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 734 L C 0.143 177.076 176.870 0.106 0.000 1.132 734 L CA -0.083 54.825 54.840 0.114 0.000 0.923 734 L CB -0.475 41.612 42.059 0.046 0.000 1.278 734 L HN 0.721 nan 8.230 nan 0.000 0.436 735 G N 3.624 112.502 108.800 0.131 0.000 3.429 735 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.605 735 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.605 735 G C -1.022 173.943 174.900 0.110 0.000 0.973 735 G CA -0.109 45.048 45.100 0.095 0.000 0.774 735 G HN 0.707 nan 8.290 nan 0.000 0.422 736 W N 3.139 124.394 121.300 -0.075 0.000 2.706 736 W HA 0.640 5.299 4.660 -0.000 0.000 0.346 736 W C -1.133 175.288 176.519 -0.162 0.000 1.071 736 W CA -0.515 56.730 57.345 -0.166 0.000 1.206 736 W CB 2.368 31.757 29.460 -0.119 0.000 1.413 736 W HN 0.725 nan 8.180 nan 0.000 0.542 737 D N 2.144 122.319 120.400 -0.375 0.000 2.602 737 D HA 0.167 4.806 4.640 -0.000 0.000 0.245 737 D C 0.194 176.326 176.300 -0.280 0.000 1.325 737 D CA -0.314 53.568 54.000 -0.196 0.000 0.952 737 D CB 1.377 42.064 40.800 -0.189 0.000 1.317 737 D HN 0.176 nan 8.370 nan 0.000 0.577 738 D N 2.502 122.906 120.400 0.008 0.000 2.092 738 D HA -0.188 4.451 4.640 -0.000 0.000 0.193 738 D C 1.159 177.443 176.300 -0.028 0.000 0.994 738 D CA 1.123 55.166 54.000 0.072 0.000 0.828 738 D CB -0.061 40.816 40.800 0.128 0.000 0.963 738 D HN 0.536 nan 8.370 nan 0.000 0.450 739 D N 0.028 120.415 120.400 -0.022 0.000 2.157 739 D HA -0.287 4.353 4.640 -0.000 0.000 0.191 739 D C 1.793 178.056 176.300 -0.063 0.000 1.004 739 D CA 1.074 55.061 54.000 -0.022 0.000 0.854 739 D CB -0.829 39.958 40.800 -0.022 0.000 0.936 739 D HN 0.335 nan 8.370 nan 0.000 0.446 740 Y N 0.931 121.030 120.300 -0.336 0.000 2.244 740 Y HA -0.324 4.225 4.550 -0.000 0.000 0.217 740 Y C 1.159 176.849 175.900 -0.350 0.000 1.315 740 Y CA 2.035 59.833 58.100 -0.504 0.000 0.957 740 Y CB -0.227 37.629 38.460 -1.006 0.000 0.746 740 Y HN 0.056 nan 8.280 nan 0.000 0.545 741 W N 0.000 121.294 121.300 -0.010 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.309 57.345 -0.061 0.000 1.226 741 W CB 0.000 29.488 29.460 0.048 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535