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 1gen_1_A DATA FIRST_RESID 461 DATA SEQUENCE LGPVTPEIcK QDIVFDGIAQ IRGEIFFFKD RFIWRTVTPR DKPMGPLLVA DATA SEQUENCE TFWPELPEKI DAVYEAPQEE KAVFFAGNEY WIYSASTLER GYPKPLTSLG DATA SEQUENCE LPPDVQRVDA AFNWSKNKKT YIFAGDKFWR YNEVKKKMDP GFPKLIADAW DATA SEQUENCE NAIPDNLDAV VDLQGGGHSY FFKGAYYLKL ENQSLKSVKF GSIKSDWLGc 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 461 L HA 0.000 nan 4.340 nan 0.000 0.249 461 L C 0.000 176.877 176.870 0.011 0.000 1.165 461 L CA 0.000 54.845 54.840 0.008 0.000 0.813 461 L CB 0.000 42.064 42.059 0.008 0.000 0.961 462 G N 1.840 110.648 108.800 0.013 0.000 2.489 462 G HA2 0.480 nan 3.960 nan 0.000 0.327 462 G HA3 0.480 nan 3.960 nan 0.000 0.327 462 G C -2.401 172.515 174.900 0.026 0.000 1.189 462 G CA -0.637 44.475 45.100 0.019 0.000 0.962 462 G HN 0.120 8.416 8.290 0.011 0.000 0.486 463 P HA 0.001 nan 4.420 nan 0.000 0.274 463 P C -0.127 177.203 177.300 0.049 0.000 1.231 463 P CA -0.614 62.517 63.100 0.051 0.000 0.790 463 P CB 0.915 32.658 31.700 0.071 0.000 0.951 464 V N -0.076 119.865 119.914 0.044 0.000 2.694 464 V HA -0.119 nan 4.120 nan 0.000 0.306 464 V C 0.098 176.206 176.094 0.025 0.000 1.054 464 V CA 1.231 63.547 62.300 0.028 0.000 1.161 464 V CB -0.013 31.829 31.823 0.032 0.000 0.916 464 V HN 0.333 8.550 8.190 0.046 0.000 0.490 465 T N 3.761 118.290 114.554 -0.042 0.000 2.888 465 T HA 0.574 nan 4.350 nan 0.000 0.288 465 T C -2.888 171.725 174.700 -0.144 0.000 1.063 465 T CA -2.951 59.039 62.100 -0.183 0.000 1.010 465 T CB 1.236 69.892 68.868 -0.353 0.000 1.214 465 T HN 0.015 8.231 8.240 -0.039 0.000 0.533 466 P HA 0.158 nan 4.420 nan 0.000 0.274 466 P C -2.125 175.220 177.300 0.075 0.000 1.231 466 P CA -0.929 62.182 63.100 0.019 0.000 0.790 466 P CB 0.720 32.507 31.700 0.145 0.000 0.951 467 E N 0.597 120.805 120.200 0.013 0.000 2.182 467 E HA 0.288 nan 4.350 nan 0.000 0.258 467 E C -0.751 175.795 176.600 -0.090 0.000 0.879 467 E CA -1.501 54.901 56.400 0.003 0.000 0.754 467 E CB 1.869 31.560 29.700 -0.015 0.000 1.162 467 E HN 0.122 8.829 8.360 -0.023 -0.362 0.419 468 I N -1.509 118.959 120.570 -0.171 0.000 2.938 468 I HA 0.004 nan 4.170 nan 0.000 0.285 468 I C 0.991 177.008 176.117 -0.166 0.000 1.182 468 I CA 1.008 62.127 61.300 -0.302 0.000 1.388 468 I CB 0.392 38.084 38.000 -0.513 0.000 1.390 468 I HN 0.217 8.376 8.210 -0.085 0.000 0.600 469 c N 0.803 119.310 118.600 -0.155 0.000 5.885 469 c HA -0.426 nan 4.570 nan 0.000 0.328 469 c C 2.175 176.221 174.090 -0.073 0.000 2.432 469 c CA 2.671 58.943 56.329 -0.094 0.000 2.196 469 c CB -2.256 40.209 42.510 -0.074 0.000 3.235 469 c HN 0.841 8.957 8.230 -0.190 0.000 0.261 470 K N 0.113 120.472 120.400 -0.068 0.000 2.365 470 K HA -0.022 nan 4.320 nan 0.000 0.199 470 K C 0.457 177.023 176.600 -0.057 0.000 1.045 470 K CA 1.484 57.741 56.287 -0.050 0.000 0.962 470 K CB 0.083 32.561 32.500 -0.037 0.000 0.759 470 K HN -0.036 8.084 8.250 -0.073 0.086 0.469 471 Q N -2.047 117.703 119.800 -0.083 0.000 2.496 471 Q HA 0.296 nan 4.340 nan 0.000 0.286 471 Q C -1.576 174.355 176.000 -0.116 0.000 1.103 471 Q CA -1.629 54.123 55.803 -0.086 0.000 0.813 471 Q CB 3.588 32.272 28.738 -0.089 0.000 1.444 471 Q HN -0.669 7.503 8.270 -0.106 0.034 0.443 472 D N 1.681 122.016 120.400 -0.110 0.000 2.467 472 D HA 0.200 nan 4.640 nan 0.000 0.220 472 D C -1.166 175.014 176.300 -0.200 0.000 1.103 472 D CA 0.148 54.071 54.000 -0.128 0.000 0.886 472 D CB 0.046 40.799 40.800 -0.079 0.000 1.025 472 D HN 0.292 8.610 8.370 -0.087 0.000 0.514 473 I N 2.697 123.062 120.570 -0.341 0.000 2.331 473 I HA 0.055 nan 4.170 nan 0.000 0.292 473 I C -0.930 174.810 176.117 -0.628 0.000 0.998 473 I CA -0.622 60.369 61.300 -0.515 0.000 1.267 473 I CB 1.160 38.697 38.000 -0.773 0.000 1.386 473 I HN 0.047 8.048 8.210 -0.349 0.000 0.476 474 V N 6.527 126.186 119.914 -0.424 0.000 2.394 474 V HA 0.415 nan 4.120 nan 0.000 0.282 474 V C -1.209 174.678 176.094 -0.346 0.000 1.031 474 V CA -1.438 60.659 62.300 -0.340 0.000 0.881 474 V CB 1.502 33.246 31.823 -0.132 0.000 0.982 474 V HN 0.245 8.262 8.190 -0.289 0.000 0.451 475 F N 6.241 126.190 119.950 -0.002 0.000 2.410 475 F HA 0.082 nan 4.527 nan 0.000 0.334 475 F C 0.188 176.026 175.800 0.063 0.000 1.134 475 F CA 0.682 58.718 58.000 0.061 0.000 1.227 475 F CB 0.940 39.974 39.000 0.057 0.000 1.194 475 F HN 0.421 8.626 8.300 -0.158 0.000 0.571 476 D N 0.982 121.580 120.400 0.331 0.000 2.137 476 D HA 0.007 nan 4.640 nan 0.000 0.202 476 D C -0.014 176.377 176.300 0.152 0.000 0.970 476 D CA 2.423 56.548 54.000 0.208 0.000 0.837 476 D CB 1.337 42.269 40.800 0.220 0.000 0.981 476 D HN 0.444 9.094 8.370 0.465 0.000 0.475 477 G N -3.508 105.404 108.800 0.187 0.000 2.698 477 G HA2 0.292 nan 3.960 nan 0.000 0.293 477 G HA3 0.292 nan 3.960 nan 0.000 0.293 477 G C -3.186 171.760 174.900 0.077 0.000 1.437 477 G CA -0.453 44.679 45.100 0.054 0.000 0.852 477 G HN -0.816 7.677 8.290 0.338 0.000 0.499 478 I N 0.083 120.590 120.570 -0.105 0.000 2.656 478 I HA 0.655 nan 4.170 nan 0.000 0.292 478 I C -2.571 173.452 176.117 -0.157 0.000 1.144 478 I CA -1.247 59.898 61.300 -0.257 0.000 1.038 478 I CB 4.152 41.718 38.000 -0.723 0.000 1.244 478 I HN 0.442 8.579 8.210 -0.121 0.000 0.420 479 A N 4.430 127.202 122.820 -0.081 0.000 2.566 479 A HA 0.471 nan 4.320 nan 0.000 0.297 479 A C -3.041 174.589 177.584 0.078 0.000 1.059 479 A CA -0.544 51.498 52.037 0.008 0.000 0.691 479 A CB 3.688 22.672 19.000 -0.027 0.000 1.282 479 A HN 0.249 8.343 8.150 -0.092 0.000 0.401 480 Q N 2.276 122.137 119.800 0.102 0.000 2.331 480 Q HA 0.615 nan 4.340 nan 0.000 0.257 480 Q C -1.081 175.020 176.000 0.170 0.000 0.957 480 Q CA -0.909 54.979 55.803 0.142 0.000 0.923 480 Q CB 1.013 29.833 28.738 0.137 0.000 1.212 480 Q HN 0.383 8.718 8.270 0.108 0.000 0.443 481 I N 6.954 127.687 120.570 0.270 0.000 2.410 481 I HA 0.154 nan 4.170 nan 0.000 0.286 481 I C -0.832 175.437 176.117 0.254 0.000 1.009 481 I CA -1.033 60.390 61.300 0.206 0.000 1.111 481 I CB 1.756 39.832 38.000 0.127 0.000 1.262 481 I HN 0.971 9.436 8.210 0.424 0.000 0.443 482 R N 8.505 129.103 120.500 0.164 0.000 3.264 482 R HA -0.390 nan 4.340 nan 0.000 0.251 482 R C 0.055 176.438 176.300 0.139 0.000 0.971 482 R CA 0.841 57.028 56.100 0.144 0.000 0.658 482 R CB -2.701 27.692 30.300 0.154 0.000 1.095 482 R HN 0.901 9.678 8.270 0.126 -0.432 0.443 483 G N -4.976 103.896 108.800 0.121 0.000 2.175 483 G HA2 -0.464 nan 3.960 nan 0.000 0.265 483 G HA3 -0.464 nan 3.960 nan 0.000 0.265 483 G C -0.813 174.130 174.900 0.072 0.000 0.979 483 G CA 0.112 45.267 45.100 0.092 0.000 0.663 483 G HN 0.496 8.859 8.290 0.122 0.000 0.533 484 E N -0.524 119.735 120.200 0.098 0.000 2.212 484 E HA 0.285 nan 4.350 nan 0.000 0.268 484 E C -1.497 175.061 176.600 -0.071 0.000 0.902 484 E CA -1.629 54.748 56.400 -0.038 0.000 0.779 484 E CB 2.815 32.431 29.700 -0.140 0.000 1.172 484 E HN -0.487 7.796 8.360 0.184 0.187 0.409 485 I N 1.935 122.382 120.570 -0.206 0.000 2.371 485 I HA 0.317 nan 4.170 nan 0.000 0.290 485 I C -1.025 174.772 176.117 -0.534 0.000 1.028 485 I CA 0.278 61.425 61.300 -0.255 0.000 1.345 485 I CB 0.623 38.486 38.000 -0.228 0.000 1.407 485 I HN 0.576 8.665 8.210 -0.200 0.000 0.501 486 F N 6.460 126.201 119.950 -0.349 0.000 2.469 486 F HA 0.523 nan 4.527 nan 0.000 0.332 486 F C -1.145 174.319 175.800 -0.561 0.000 1.103 486 F CA -1.348 56.449 58.000 -0.338 0.000 0.979 486 F CB 2.955 41.874 39.000 -0.135 0.000 1.137 486 F HN 0.866 9.077 8.300 0.036 0.110 0.463 487 F N 1.145 121.021 119.950 -0.123 0.000 2.467 487 F HA 0.553 nan 4.527 nan 0.000 0.336 487 F C -1.213 174.583 175.800 -0.006 0.000 1.123 487 F CA -1.423 56.390 58.000 -0.311 0.000 0.964 487 F CB 1.974 40.400 39.000 -0.957 0.000 1.136 487 F HN 0.566 8.926 8.300 0.101 0.000 0.447 488 F N 3.989 124.136 119.950 0.328 0.000 2.436 488 F HA 0.579 nan 4.527 nan 0.000 0.340 488 F C -1.673 174.487 175.800 0.600 0.000 1.113 488 F CA -1.033 57.218 58.000 0.418 0.000 1.022 488 F CB 2.421 41.559 39.000 0.230 0.000 1.128 488 F HN 0.741 9.403 8.300 0.603 0.000 0.466 489 K N 3.338 124.191 120.400 0.755 0.000 2.601 489 K HA 0.360 nan 4.320 nan 0.000 0.249 489 K C -0.677 176.216 176.600 0.488 0.000 0.966 489 K CA -1.582 55.081 56.287 0.626 0.000 0.827 489 K CB 2.297 35.214 32.500 0.694 0.000 1.178 489 K HN 0.589 9.237 8.250 0.663 0.000 0.437 490 D N 8.379 128.968 120.400 0.316 0.000 3.740 490 D HA -0.505 nan 4.640 nan 0.000 0.147 490 D C -0.235 176.096 176.300 0.051 0.000 0.885 490 D CA 2.958 57.062 54.000 0.172 0.000 1.051 490 D CB -1.069 39.839 40.800 0.180 0.000 0.480 490 D HN 0.594 9.488 8.370 0.291 -0.349 0.469 491 R N -0.797 119.564 120.500 -0.231 0.000 2.320 491 R HA -0.003 nan 4.340 nan 0.000 0.211 491 R C -0.248 175.724 176.300 -0.546 0.000 0.931 491 R CA 0.417 56.243 56.100 -0.456 0.000 1.071 491 R CB 0.195 30.079 30.300 -0.693 0.000 1.025 491 R HN 0.104 8.200 8.270 -0.290 0.000 0.495 492 F N -1.529 118.447 119.950 0.042 0.000 2.593 492 F HA 0.766 nan 4.527 nan 0.000 0.320 492 F C -1.844 173.852 175.800 -0.172 0.000 1.060 492 F CA -1.732 56.191 58.000 -0.129 0.000 0.940 492 F CB 3.914 42.725 39.000 -0.315 0.000 1.268 492 F HN -0.069 8.088 8.300 0.117 0.213 0.475 493 I N -6.442 114.032 120.570 -0.160 0.000 2.865 493 I HA 0.821 nan 4.170 nan 0.000 0.302 493 I C -2.167 173.721 176.117 -0.381 0.000 1.140 493 I CA -1.410 59.762 61.300 -0.214 0.000 1.021 493 I CB 3.736 41.589 38.000 -0.245 0.000 1.233 493 I HN 0.588 8.707 8.210 -0.152 0.000 0.427 494 W N 0.845 122.171 121.300 0.043 0.000 2.781 494 W HA 0.747 nan 4.660 nan 0.000 0.345 494 W C -1.464 175.041 176.519 -0.023 0.000 1.085 494 W CA -1.267 56.097 57.345 0.031 0.000 1.198 494 W CB 4.368 33.830 29.460 0.003 0.000 1.423 494 W HN 0.335 8.797 8.180 0.470 0.000 0.532 495 R N -3.405 117.117 120.500 0.037 0.000 2.774 495 R HA 0.829 nan 4.340 nan 0.000 0.272 495 R C -2.439 173.798 176.300 -0.104 0.000 1.000 495 R CA -1.279 54.642 56.100 -0.298 0.000 0.906 495 R CB 3.717 33.549 30.300 -0.781 0.000 1.227 495 R HN 0.589 8.904 8.270 0.076 0.000 0.468 496 T N -0.835 113.634 114.554 -0.142 0.000 2.762 496 T HA 0.279 nan 4.350 nan 0.000 0.301 496 T C -1.402 173.239 174.700 -0.098 0.000 1.299 496 T CA -0.821 61.248 62.100 -0.052 0.000 1.005 496 T CB 3.214 72.125 68.868 0.071 0.000 1.377 496 T HN -0.011 8.061 8.240 -0.280 0.000 0.504 497 V N 0.284 120.164 119.914 -0.058 0.000 3.523 497 V HA 0.335 nan 4.120 nan 0.000 0.255 497 V C -0.417 175.657 176.094 -0.034 0.000 1.226 497 V CA 0.941 63.213 62.300 -0.047 0.000 1.092 497 V CB 1.058 32.862 31.823 -0.032 0.000 0.817 497 V HN 0.431 8.595 8.190 -0.042 0.000 0.458 498 T N 1.603 116.130 114.554 -0.044 0.000 2.916 498 T HA 0.519 nan 4.350 nan 0.000 0.298 498 T C -2.008 172.617 174.700 -0.125 0.000 1.031 498 T CA -2.181 59.875 62.100 -0.073 0.000 0.993 498 T CB 1.907 70.739 68.868 -0.061 0.000 1.045 498 T HN -0.636 7.579 8.240 -0.041 0.000 0.454 499 P HA -0.273 nan 4.420 nan 0.000 0.216 499 P C 0.060 177.135 177.300 -0.376 0.000 1.167 499 P CA 2.569 65.388 63.100 -0.468 0.000 0.914 499 P CB 0.325 31.349 31.700 -1.127 0.000 0.793 500 R N -2.872 117.428 120.500 -0.334 0.000 2.404 500 R HA -0.055 nan 4.340 nan 0.000 0.236 500 R C -0.899 175.321 176.300 -0.132 0.000 1.044 500 R CA -0.118 55.843 56.100 -0.231 0.000 1.133 500 R CB -0.355 29.824 30.300 -0.202 0.000 1.142 500 R HN -0.121 7.954 8.270 -0.324 0.000 0.512 501 D N 0.337 120.674 120.400 -0.104 0.000 2.192 501 D HA 0.147 nan 4.640 nan 0.000 0.246 501 D C -1.103 175.168 176.300 -0.049 0.000 1.042 501 D CA -0.714 53.248 54.000 -0.064 0.000 0.847 501 D CB 2.432 43.202 40.800 -0.050 0.000 1.186 501 D HN -0.630 7.581 8.370 -0.114 0.091 0.461 502 K N 3.897 124.271 120.400 -0.043 0.000 2.419 502 K HA 0.030 nan 4.320 nan 0.000 0.282 502 K C -1.902 174.693 176.600 -0.008 0.000 1.056 502 K CA -1.562 54.700 56.287 -0.041 0.000 1.035 502 K CB 0.352 32.832 32.500 -0.033 0.000 0.921 502 K HN 0.190 8.416 8.250 -0.040 0.000 0.472 503 P HA 0.113 nan 4.420 nan 0.000 0.269 503 P C -1.536 175.844 177.300 0.132 0.000 1.215 503 P CA -0.217 62.931 63.100 0.080 0.000 0.780 503 P CB 0.788 32.557 31.700 0.116 0.000 0.898 504 M N 2.565 122.224 119.600 0.098 0.000 2.235 504 M HA 0.130 nan 4.480 nan 0.000 0.351 504 M C -0.140 176.214 176.300 0.090 0.000 1.178 504 M CA 0.904 56.250 55.300 0.077 0.000 1.143 504 M CB 0.962 33.573 32.600 0.018 0.000 1.530 504 M HN 0.499 8.822 8.290 0.055 0.000 0.461 505 G N -0.917 107.896 108.800 0.021 0.000 2.359 505 G HA2 -0.067 nan 3.960 nan 0.000 0.293 505 G HA3 -0.067 nan 3.960 nan 0.000 0.293 505 G C -2.716 172.031 174.900 -0.254 0.000 1.300 505 G CA -0.609 44.292 45.100 -0.331 0.000 0.888 505 G HN -0.048 8.274 8.290 0.054 0.000 0.541 506 P HA 0.320 nan 4.420 nan 0.000 0.276 506 P C -1.301 175.773 177.300 -0.377 0.000 1.243 506 P CA -0.293 62.205 63.100 -1.004 0.000 0.768 506 P CB 0.389 31.410 31.700 -1.132 0.000 0.856 507 L N 3.670 124.738 121.223 -0.259 0.000 2.448 507 L HA 0.320 nan 4.340 nan 0.000 0.258 507 L C -0.415 176.527 176.870 0.121 0.000 1.104 507 L CA -1.714 53.138 54.840 0.019 0.000 0.800 507 L CB 1.114 43.295 42.059 0.202 0.000 1.241 507 L HN 0.772 8.762 8.230 -0.400 0.000 0.472 508 L N -1.046 120.257 121.223 0.133 0.000 2.292 508 L HA 0.179 nan 4.340 nan 0.000 0.284 508 L C 1.630 178.592 176.870 0.152 0.000 1.065 508 L CA -0.669 54.205 54.840 0.056 0.000 0.806 508 L CB 0.472 42.508 42.059 -0.039 0.000 1.175 508 L HN 0.008 8.294 8.230 0.094 0.000 0.431 509 V N 2.363 122.356 119.914 0.131 0.000 2.594 509 V HA -0.310 nan 4.120 nan 0.000 0.253 509 V C 0.704 176.950 176.094 0.252 0.000 1.069 509 V CA 3.433 65.925 62.300 0.321 0.000 1.082 509 V CB -0.477 31.550 31.823 0.340 0.000 0.680 509 V HN 0.737 8.825 8.190 0.014 0.111 0.469 510 A N -0.012 122.832 122.820 0.041 0.000 2.076 510 A HA -0.283 nan 4.320 nan 0.000 0.220 510 A C 1.162 178.651 177.584 -0.157 0.000 1.160 510 A CA 2.890 54.895 52.037 -0.053 0.000 0.653 510 A CB -0.451 18.496 19.000 -0.087 0.000 0.801 510 A HN 0.455 8.581 8.150 -0.004 0.022 0.455 511 T N -5.239 109.148 114.554 -0.280 0.000 3.194 511 T HA -0.002 nan 4.350 nan 0.000 0.251 511 T C 0.475 174.615 174.700 -0.933 0.000 1.132 511 T CA 0.915 62.672 62.100 -0.572 0.000 1.028 511 T CB -0.102 68.357 68.868 -0.682 0.000 0.976 511 T HN -0.283 7.715 8.240 -0.178 0.136 0.535 512 F N -1.720 117.926 119.950 -0.507 0.000 2.658 512 F HA 0.319 nan 4.527 nan 0.000 0.293 512 F C -0.937 174.229 175.800 -1.056 0.000 0.986 512 F CA 0.831 58.261 58.000 -0.949 0.000 1.182 512 F CB 3.131 41.088 39.000 -1.738 0.000 0.965 512 F HN -0.141 7.837 8.300 -0.230 0.184 0.659 513 W N -1.555 119.658 121.300 -0.144 0.000 2.291 513 W HA 0.583 nan 4.660 nan 0.000 0.288 513 W C -1.675 174.716 176.519 -0.213 0.000 0.976 513 W CA -2.014 55.089 57.345 -0.404 0.000 1.744 513 W CB -0.071 28.845 29.460 -0.907 0.000 1.815 513 W HN 0.388 8.507 8.180 -0.102 0.000 0.396 514 P HA -0.108 nan 4.420 nan 0.000 0.223 514 P C -0.340 176.968 177.300 0.014 0.000 1.144 514 P CA 2.011 65.111 63.100 -0.000 0.000 0.783 514 P CB -0.016 31.679 31.700 -0.008 0.000 0.771 515 E N -3.571 116.676 120.200 0.078 0.000 2.447 515 E HA 0.010 nan 4.350 nan 0.000 0.195 515 E C -0.228 176.271 176.600 -0.169 0.000 1.028 515 E CA -0.049 56.384 56.400 0.054 0.000 0.876 515 E CB -0.046 29.772 29.700 0.197 0.000 0.885 515 E HN -0.266 8.147 8.360 0.189 0.061 0.500 516 L N 1.761 122.777 121.223 -0.345 0.000 2.456 516 L HA -0.043 nan 4.340 nan 0.000 0.272 516 L C -1.058 175.525 176.870 -0.478 0.000 1.189 516 L CA -1.476 52.923 54.840 -0.735 0.000 0.846 516 L CB -0.438 41.197 42.059 -0.707 0.000 1.111 516 L HN -0.773 7.296 8.230 -0.187 0.048 0.475 517 P HA 0.035 nan 4.420 nan 0.000 0.282 517 P C -1.186 176.009 177.300 -0.174 0.000 1.286 517 P CA -0.322 62.641 63.100 -0.228 0.000 0.777 517 P CB 0.748 32.361 31.700 -0.145 0.000 1.184 518 E N -2.334 117.810 120.200 -0.093 0.000 2.478 518 E HA -0.105 nan 4.350 nan 0.000 0.198 518 E C -1.048 175.530 176.600 -0.037 0.000 1.046 518 E CA 1.524 57.880 56.400 -0.074 0.000 0.870 518 E CB 0.276 29.944 29.700 -0.053 0.000 0.818 518 E HN 0.051 8.372 8.360 -0.064 0.000 0.527 519 K N -2.335 118.051 120.400 -0.023 0.000 2.550 519 K HA 0.129 nan 4.320 nan 0.000 0.252 519 K C -1.680 174.925 176.600 0.008 0.000 0.943 519 K CA -1.421 54.886 56.287 0.033 0.000 0.806 519 K CB 2.122 34.657 32.500 0.058 0.000 1.289 519 K HN -0.756 7.414 8.250 -0.051 0.050 0.435 520 I N -0.104 120.480 120.570 0.022 0.000 3.062 520 I HA 0.419 nan 4.170 nan 0.000 0.316 520 I C -1.008 175.154 176.117 0.076 0.000 1.041 520 I CA -1.443 59.859 61.300 0.004 0.000 1.069 520 I CB 1.994 39.925 38.000 -0.114 0.000 1.300 520 I HN 0.154 8.409 8.210 0.074 0.000 0.518 521 D N 0.086 120.557 120.400 0.118 0.000 2.469 521 D HA 0.194 nan 4.640 nan 0.000 0.240 521 D C -0.800 175.564 176.300 0.105 0.000 1.087 521 D CA 0.827 54.900 54.000 0.123 0.000 0.876 521 D CB 3.090 43.977 40.800 0.147 0.000 1.160 521 D HN 0.461 8.928 8.370 0.161 0.000 0.497 522 A N -2.313 120.590 122.820 0.140 0.000 2.599 522 A HA 0.296 nan 4.320 nan 0.000 0.294 522 A C -2.766 174.919 177.584 0.168 0.000 1.055 522 A CA -0.058 52.058 52.037 0.131 0.000 0.683 522 A CB 2.820 21.879 19.000 0.100 0.000 1.278 522 A HN -0.753 7.508 8.150 0.184 0.000 0.412 523 V N -2.502 117.439 119.914 0.045 0.000 2.891 523 V HA 0.885 nan 4.120 nan 0.000 0.304 523 V C -1.815 174.294 176.094 0.025 0.000 1.171 523 V CA -1.530 60.651 62.300 -0.198 0.000 0.943 523 V CB 2.470 33.941 31.823 -0.587 0.000 1.037 523 V HN 0.281 8.506 8.190 0.059 0.000 0.427 524 Y N 1.247 121.426 120.300 -0.201 0.000 2.655 524 Y HA 0.517 nan 4.550 nan 0.000 0.336 524 Y C -2.811 172.984 175.900 -0.174 0.000 1.154 524 Y CA -1.892 56.155 58.100 -0.088 0.000 1.055 524 Y CB 3.456 41.961 38.460 0.076 0.000 1.295 524 Y HN 0.675 8.761 8.280 -0.322 0.000 0.465 525 E N 0.812 120.939 120.200 -0.121 0.000 2.165 525 E HA 0.441 nan 4.350 nan 0.000 0.266 525 E C -1.194 175.395 176.600 -0.018 0.000 0.889 525 E CA -2.695 53.580 56.400 -0.209 0.000 0.756 525 E CB 2.549 32.219 29.700 -0.050 0.000 1.131 525 E HN 0.224 8.691 8.360 0.178 0.000 0.411 526 A N 7.654 130.380 122.820 -0.157 0.000 2.451 526 A HA 0.269 nan 4.320 nan 0.000 0.266 526 A C -1.177 176.465 177.584 0.097 0.000 1.119 526 A CA -2.117 49.985 52.037 0.108 0.000 0.786 526 A CB -0.038 18.987 19.000 0.041 0.000 1.061 526 A HN 0.674 8.605 8.150 -0.365 0.000 0.503 527 P HA -0.177 nan 4.420 nan 0.000 0.215 527 P C 0.663 178.008 177.300 0.074 0.000 1.157 527 P CA 1.740 64.901 63.100 0.102 0.000 0.856 527 P CB -0.098 31.669 31.700 0.111 0.000 0.786 528 Q N 0.212 120.054 119.800 0.071 0.000 1.927 528 Q HA -0.274 nan 4.340 nan 0.000 0.210 528 Q C 1.223 177.253 176.000 0.051 0.000 1.001 528 Q CA 2.605 58.441 55.803 0.055 0.000 0.862 528 Q CB -0.402 28.368 28.738 0.053 0.000 0.934 528 Q HN 0.178 8.497 8.270 0.083 0.000 0.420 529 E N -4.016 116.215 120.200 0.052 0.000 2.401 529 E HA -0.218 nan 4.350 nan 0.000 0.199 529 E C -0.176 176.446 176.600 0.036 0.000 1.023 529 E CA 0.371 56.796 56.400 0.042 0.000 0.859 529 E CB -0.415 29.309 29.700 0.040 0.000 0.780 529 E HN -0.081 8.315 8.360 0.061 0.000 0.523 530 E N -3.556 116.667 120.200 0.037 0.000 2.403 530 E HA -0.426 nan 4.350 nan 0.000 0.241 530 E C -1.317 175.294 176.600 0.019 0.000 1.201 530 E CA 0.999 57.420 56.400 0.035 0.000 0.721 530 E CB -1.365 28.365 29.700 0.051 0.000 1.245 530 E HN -0.289 7.899 8.360 0.045 0.199 0.392 531 K N -3.039 117.349 120.400 -0.019 0.000 2.110 531 K HA 0.263 nan 4.320 nan 0.000 0.263 531 K C -1.815 174.677 176.600 -0.180 0.000 0.975 531 K CA -1.098 55.158 56.287 -0.051 0.000 0.895 531 K CB 1.947 34.408 32.500 -0.064 0.000 1.060 531 K HN -0.869 7.329 8.250 -0.018 0.041 0.448 532 A N 2.031 124.738 122.820 -0.189 0.000 2.290 532 A HA 0.749 nan 4.320 nan 0.000 0.310 532 A C -1.762 175.447 177.584 -0.624 0.000 1.202 532 A CA -1.230 50.511 52.037 -0.493 0.000 0.837 532 A CB 1.397 20.114 19.000 -0.473 0.000 1.139 532 A HN 0.058 8.195 8.150 -0.022 0.000 0.509 533 V N 2.858 122.206 119.914 -0.943 0.000 2.448 533 V HA 0.739 nan 4.120 nan 0.000 0.295 533 V C -1.660 173.919 176.094 -0.858 0.000 1.025 533 V CA -1.240 60.602 62.300 -0.764 0.000 0.859 533 V CB 1.230 32.535 31.823 -0.863 0.000 0.988 533 V HN 0.832 8.371 8.190 -1.084 0.000 0.431 534 F N 5.308 125.028 119.950 -0.383 0.000 2.507 534 F HA 0.713 nan 4.527 nan 0.000 0.325 534 F C -1.163 174.525 175.800 -0.187 0.000 1.116 534 F CA -2.351 55.472 58.000 -0.295 0.000 0.930 534 F CB 3.169 41.961 39.000 -0.346 0.000 1.146 534 F HN 0.579 8.865 8.300 -0.023 0.000 0.447 535 F N 2.617 122.735 119.950 0.279 0.000 2.443 535 F HA 0.668 nan 4.527 nan 0.000 0.335 535 F C -1.480 174.481 175.800 0.269 0.000 1.104 535 F CA -1.360 56.822 58.000 0.303 0.000 1.013 535 F CB 2.598 41.695 39.000 0.161 0.000 1.136 535 F HN 0.408 8.955 8.300 0.411 0.000 0.470 536 A N 2.708 125.843 122.820 0.526 0.000 2.497 536 A HA 0.528 nan 4.320 nan 0.000 0.280 536 A C -0.798 177.001 177.584 0.358 0.000 1.065 536 A CA -0.368 51.881 52.037 0.354 0.000 0.781 536 A CB 1.441 20.580 19.000 0.232 0.000 1.289 536 A HN 0.548 9.073 8.150 0.625 0.000 0.415 537 G N 5.119 114.064 108.800 0.241 0.000 2.550 537 G HA2 -0.437 nan 3.960 nan 0.000 0.277 537 G HA3 -0.437 nan 3.960 nan 0.000 0.277 537 G C -1.758 173.253 174.900 0.186 0.000 1.190 537 G CA 0.921 46.133 45.100 0.187 0.000 0.971 537 G HN 0.409 9.140 8.290 0.206 -0.317 0.559 538 N N 2.748 121.534 118.700 0.143 0.000 2.451 538 N HA 0.030 nan 4.740 nan 0.000 0.264 538 N C -1.382 174.193 175.510 0.108 0.000 1.167 538 N CA -1.294 51.824 53.050 0.114 0.000 0.898 538 N CB -1.078 37.446 38.487 0.062 0.000 1.176 538 N HN 0.265 8.720 8.380 0.126 0.000 0.507 539 E N -0.858 119.431 120.200 0.147 0.000 2.393 539 E HA 0.729 nan 4.350 nan 0.000 0.273 539 E C -2.534 174.141 176.600 0.125 0.000 0.918 539 E CA -0.799 55.586 56.400 -0.025 0.000 0.773 539 E CB 4.952 34.421 29.700 -0.385 0.000 1.275 539 E HN -0.643 7.770 8.360 0.239 0.090 0.451 540 Y N -3.555 116.573 120.300 -0.285 0.000 2.581 540 Y HA 0.848 nan 4.550 nan 0.000 0.345 540 Y C -2.661 173.096 175.900 -0.239 0.000 1.036 540 Y CA -2.609 55.387 58.100 -0.175 0.000 1.042 540 Y CB 3.155 41.345 38.460 -0.449 0.000 1.289 540 Y HN 0.318 8.381 8.280 -0.363 0.000 0.471 541 W N -1.070 120.150 121.300 -0.133 0.000 2.785 541 W HA 0.341 nan 4.660 nan 0.000 0.333 541 W C -1.761 174.583 176.519 -0.291 0.000 1.062 541 W CA -1.297 55.939 57.345 -0.181 0.000 1.233 541 W CB 4.379 33.839 29.460 0.000 0.000 1.413 541 W HN 0.664 9.104 8.180 0.433 0.000 0.489 542 I N 1.120 121.344 120.570 -0.577 0.000 2.509 542 I HA 0.732 nan 4.170 nan 0.000 0.293 542 I C -1.745 174.138 176.117 -0.391 0.000 1.020 542 I CA -1.250 59.740 61.300 -0.516 0.000 1.088 542 I CB 3.481 40.958 38.000 -0.872 0.000 1.267 542 I HN 0.289 7.907 8.210 -0.988 0.000 0.430 543 Y N 4.791 125.033 120.300 -0.097 0.000 2.499 543 Y HA 0.455 nan 4.550 nan 0.000 0.347 543 Y C -1.343 174.577 175.900 0.032 0.000 0.987 543 Y CA -1.749 56.381 58.100 0.049 0.000 1.044 543 Y CB 4.214 42.830 38.460 0.260 0.000 1.245 543 Y HN 0.613 8.966 8.280 0.121 0.000 0.461 544 S N 3.007 118.839 115.700 0.219 0.000 2.594 544 S HA 0.381 nan 4.470 nan 0.000 0.322 544 S C -0.892 173.840 174.600 0.220 0.000 1.085 544 S CA -0.811 57.489 58.200 0.166 0.000 1.116 544 S CB 0.230 63.487 63.200 0.095 0.000 0.979 544 S HN 0.372 8.793 8.310 0.185 0.000 0.465 545 A N 7.739 130.696 122.820 0.227 0.000 5.122 545 A HA -0.416 nan 4.320 nan 0.000 0.315 545 A C -0.005 177.723 177.584 0.241 0.000 1.926 545 A CA 2.174 54.329 52.037 0.196 0.000 0.712 545 A CB -1.774 17.299 19.000 0.122 0.000 1.325 545 A HN 0.645 8.921 8.150 0.211 0.000 0.371 546 S N 1.616 117.414 115.700 0.164 0.000 2.554 546 S HA 0.087 nan 4.470 nan 0.000 0.226 546 S C -0.765 174.086 174.600 0.419 0.000 0.980 546 S CA 0.301 58.596 58.200 0.159 0.000 0.939 546 S CB 0.646 63.808 63.200 -0.062 0.000 0.832 546 S HN 0.339 8.720 8.310 0.118 0.000 0.486 547 T N 4.964 119.737 114.554 0.365 0.000 2.727 547 T HA 0.127 nan 4.350 nan 0.000 0.298 547 T C -1.487 173.293 174.700 0.133 0.000 0.942 547 T CA -0.284 61.954 62.100 0.230 0.000 0.997 547 T CB 0.130 69.071 68.868 0.122 0.000 0.917 547 T HN -0.375 7.979 8.240 0.304 0.068 0.487 548 L N 5.331 126.495 121.223 -0.099 0.000 2.453 548 L HA 0.051 nan 4.340 nan 0.000 0.272 548 L C -0.441 176.324 176.870 -0.175 0.000 1.182 548 L CA 0.177 54.717 54.840 -0.500 0.000 0.858 548 L CB 0.828 42.645 42.059 -0.402 0.000 1.120 548 L HN 0.335 8.592 8.230 0.045 0.000 0.474 549 E N 4.391 124.481 120.200 -0.184 0.000 2.374 549 E HA 0.092 nan 4.350 nan 0.000 0.260 549 E C -0.366 176.328 176.600 0.158 0.000 1.101 549 E CA -0.407 55.993 56.400 0.001 0.000 0.907 549 E CB 0.928 30.601 29.700 -0.046 0.000 1.014 549 E HN 0.028 8.166 8.360 -0.371 0.000 0.427 550 R N 0.972 121.543 120.500 0.119 0.000 3.491 550 R HA -0.299 nan 4.340 nan 0.000 0.269 550 R C 0.348 176.624 176.300 -0.041 0.000 0.661 550 R CA 0.979 57.108 56.100 0.049 0.000 1.041 550 R CB -1.253 29.070 30.300 0.039 0.000 0.934 550 R HN 0.313 8.634 8.270 0.086 0.000 0.360 551 G N 1.510 110.236 108.800 -0.124 0.000 2.176 551 G HA2 -0.385 nan 3.960 nan 0.000 0.252 551 G HA3 -0.385 nan 3.960 nan 0.000 0.252 551 G C -0.805 173.742 174.900 -0.587 0.000 1.024 551 G CA 0.097 45.014 45.100 -0.305 0.000 0.755 551 G HN 0.292 8.537 8.290 -0.076 0.000 0.507 552 Y N 0.092 120.221 120.300 -0.285 0.000 2.419 552 Y HA 0.244 nan 4.550 nan 0.000 0.328 552 Y C -1.360 174.261 175.900 -0.464 0.000 1.162 552 Y CA -2.919 54.911 58.100 -0.450 0.000 1.174 552 Y CB 0.616 38.808 38.460 -0.446 0.000 1.228 552 Y HN -0.615 7.672 8.280 0.012 0.000 0.473 553 P HA 0.173 nan 4.420 nan 0.000 0.269 553 P C -2.198 174.682 177.300 -0.700 0.000 1.209 553 P CA -0.292 62.226 63.100 -0.970 0.000 0.776 553 P CB 0.965 31.737 31.700 -1.546 0.000 0.876 554 K N 0.161 120.090 120.400 -0.785 0.000 2.267 554 K HA 0.596 nan 4.320 nan 0.000 0.246 554 K C -1.952 174.443 176.600 -0.341 0.000 0.954 554 K CA -3.222 52.709 56.287 -0.594 0.000 0.824 554 K CB 1.941 34.010 32.500 -0.718 0.000 1.167 554 K HN -0.086 7.588 8.250 -0.959 0.000 0.431 555 P HA 0.114 nan 4.420 nan 0.000 0.272 555 P C 0.580 177.973 177.300 0.156 0.000 1.230 555 P CA -0.240 62.851 63.100 -0.015 0.000 0.788 555 P CB 0.768 32.446 31.700 -0.037 0.000 0.949 556 L N -0.246 121.065 121.223 0.146 0.000 2.261 556 L HA -0.364 nan 4.340 nan 0.000 0.216 556 L C 1.778 178.643 176.870 -0.008 0.000 1.114 556 L CA 2.880 57.779 54.840 0.097 0.000 0.777 556 L CB -1.048 41.017 42.059 0.010 0.000 0.910 556 L HN 0.324 8.612 8.230 0.096 0.000 0.440 557 T N -4.896 109.661 114.554 0.004 0.000 2.915 557 T HA -0.290 nan 4.350 nan 0.000 0.269 557 T C 2.542 177.253 174.700 0.017 0.000 1.071 557 T CA 2.995 65.085 62.100 -0.016 0.000 1.132 557 T CB -1.018 67.844 68.868 -0.011 0.000 0.878 557 T HN 0.197 8.409 8.240 0.018 0.039 0.479 558 S N 2.772 118.523 115.700 0.085 0.000 2.515 558 S HA -0.192 nan 4.470 nan 0.000 0.231 558 S C 0.643 175.315 174.600 0.119 0.000 0.987 558 S CA 2.294 60.561 58.200 0.110 0.000 0.936 558 S CB -0.127 63.144 63.200 0.118 0.000 0.766 558 S HN -0.159 8.099 8.310 0.124 0.127 0.528 559 L N -1.992 119.227 121.223 -0.006 0.000 2.558 559 L HA -0.100 nan 4.340 nan 0.000 0.225 559 L C -0.478 176.357 176.870 -0.059 0.000 1.128 559 L CA -0.772 53.955 54.840 -0.189 0.000 0.868 559 L CB 0.274 41.975 42.059 -0.596 0.000 1.006 559 L HN -0.645 7.412 8.230 -0.014 0.165 0.454 560 G N -2.750 106.030 108.800 -0.033 0.000 2.179 560 G HA2 -0.301 nan 3.960 nan 0.000 0.220 560 G HA3 -0.301 nan 3.960 nan 0.000 0.220 560 G C -0.510 174.320 174.900 -0.117 0.000 0.990 560 G CA -0.384 44.712 45.100 -0.006 0.000 0.646 560 G HN -0.405 7.674 8.290 -0.031 0.193 0.517 561 L N 0.486 121.556 121.223 -0.255 0.000 2.436 561 L HA 0.278 nan 4.340 nan 0.000 0.265 561 L C -1.237 175.505 176.870 -0.214 0.000 1.168 561 L CA -2.832 51.739 54.840 -0.448 0.000 0.815 561 L CB -0.806 40.910 42.059 -0.571 0.000 1.109 561 L HN -0.716 7.330 8.230 -0.227 0.048 0.462 562 P HA 0.366 nan 4.420 nan 0.000 0.274 562 P C -1.231 176.046 177.300 -0.039 0.000 1.237 562 P CA -1.642 61.446 63.100 -0.020 0.000 0.793 562 P CB -0.026 31.721 31.700 0.079 0.000 0.977 563 P HA -0.029 nan 4.420 nan 0.000 0.237 563 P C -1.191 176.115 177.300 0.009 0.000 1.178 563 P CA 1.865 64.962 63.100 -0.005 0.000 0.766 563 P CB -0.226 31.477 31.700 0.004 0.000 0.876 564 D N -3.598 116.817 120.400 0.025 0.000 2.249 564 D HA -0.145 nan 4.640 nan 0.000 0.205 564 D C -0.263 176.061 176.300 0.041 0.000 0.962 564 D CA 0.209 54.235 54.000 0.043 0.000 0.860 564 D CB -0.517 40.324 40.800 0.068 0.000 0.955 564 D HN 0.112 8.427 8.370 0.031 0.073 0.505 565 V N -0.137 119.783 119.914 0.010 0.000 2.427 565 V HA 0.092 nan 4.120 nan 0.000 0.268 565 V C -0.736 175.351 176.094 -0.011 0.000 1.046 565 V CA 0.286 62.585 62.300 -0.001 0.000 0.970 565 V CB -0.230 31.533 31.823 -0.100 0.000 1.001 565 V HN -0.584 7.594 8.190 -0.020 0.000 0.476 566 Q N 5.502 125.318 119.800 0.027 0.000 2.384 566 Q HA 0.055 nan 4.340 nan 0.000 0.207 566 Q C -0.761 175.274 176.000 0.059 0.000 0.904 566 Q CA 0.534 56.361 55.803 0.040 0.000 0.933 566 Q CB 0.891 29.658 28.738 0.049 0.000 1.077 566 Q HN 0.332 8.628 8.270 0.044 0.000 0.522 567 R N -6.768 113.764 120.500 0.053 0.000 2.664 567 R HA 0.326 nan 4.340 nan 0.000 0.266 567 R C -2.024 174.297 176.300 0.036 0.000 1.046 567 R CA -0.908 55.235 56.100 0.071 0.000 0.885 567 R CB 2.179 32.534 30.300 0.091 0.000 1.254 567 R HN -0.903 7.394 8.270 0.045 0.000 0.465 568 V N -4.984 114.934 119.914 0.006 0.000 3.096 568 V HA 0.652 nan 4.120 nan 0.000 0.319 568 V C -1.864 174.239 176.094 0.015 0.000 1.103 568 V CA -2.645 59.626 62.300 -0.049 0.000 1.016 568 V CB 2.267 33.899 31.823 -0.319 0.000 1.090 568 V HN 0.396 8.613 8.190 0.045 0.000 0.449 569 D N 0.899 121.328 120.400 0.048 0.000 2.414 569 D HA 0.204 nan 4.640 nan 0.000 0.237 569 D C -0.609 175.722 176.300 0.052 0.000 0.975 569 D CA 1.994 56.036 54.000 0.070 0.000 0.917 569 D CB 2.170 43.034 40.800 0.106 0.000 1.061 569 D HN 0.451 8.864 8.370 0.071 0.000 0.480 570 A N -2.701 120.166 122.820 0.078 0.000 2.574 570 A HA 0.335 nan 4.320 nan 0.000 0.297 570 A C -2.782 174.908 177.584 0.177 0.000 1.062 570 A CA -0.470 51.614 52.037 0.079 0.000 0.686 570 A CB 3.488 22.476 19.000 -0.019 0.000 1.285 570 A HN -0.718 7.502 8.150 0.118 0.000 0.403 571 A N -0.058 122.862 122.820 0.166 0.000 2.547 571 A HA 1.073 nan 4.320 nan 0.000 0.297 571 A C -2.517 175.255 177.584 0.312 0.000 1.056 571 A CA -0.438 51.715 52.037 0.193 0.000 0.688 571 A CB 3.003 22.041 19.000 0.064 0.000 1.282 571 A HN 0.163 8.387 8.150 0.123 0.000 0.400 572 F N -0.555 119.383 119.950 -0.021 0.000 2.686 572 F HA 0.369 nan 4.527 nan 0.000 0.311 572 F C -3.124 172.675 175.800 -0.001 0.000 1.128 572 F CA -2.002 56.017 58.000 0.031 0.000 0.946 572 F CB 2.648 41.659 39.000 0.018 0.000 1.336 572 F HN 0.743 9.250 8.300 0.346 0.000 0.457 573 N N 0.040 118.726 118.700 -0.023 0.000 2.425 573 N HA 0.194 nan 4.740 nan 0.000 0.268 573 N C -1.482 173.941 175.510 -0.145 0.000 0.991 573 N CA -0.686 52.305 53.050 -0.099 0.000 0.931 573 N CB 1.685 40.272 38.487 0.168 0.000 1.130 573 N HN 0.097 8.640 8.380 0.272 0.000 0.493 574 W N 7.948 128.962 121.300 -0.478 0.000 2.332 574 W HA 0.227 nan 4.660 nan 0.000 0.306 574 W C 0.543 177.067 176.519 0.009 0.000 1.149 574 W CA -3.022 54.144 57.345 -0.299 0.000 1.271 574 W CB 0.665 29.968 29.460 -0.261 0.000 1.243 574 W HN 0.825 9.002 8.180 -0.005 0.000 0.459 575 S N 8.849 124.679 115.700 0.216 0.000 2.419 575 S HA -0.422 nan 4.470 nan 0.000 0.233 575 S C 2.082 176.558 174.600 -0.206 0.000 1.016 575 S CA 3.508 61.728 58.200 0.034 0.000 0.974 575 S CB -0.292 62.975 63.200 0.111 0.000 0.786 575 S HN 0.222 9.010 8.310 0.452 -0.207 0.492 576 K N 2.449 122.462 120.400 -0.644 0.000 2.218 576 K HA -0.229 nan 4.320 nan 0.000 0.205 576 K C 0.613 176.874 176.600 -0.565 0.000 1.046 576 K CA 2.381 58.175 56.287 -0.822 0.000 0.933 576 K CB 0.124 31.579 32.500 -1.740 0.000 0.728 576 K HN 0.199 7.878 8.250 -0.911 0.024 0.454 577 N N -6.400 112.050 118.700 -0.417 0.000 2.039 577 N HA 0.113 nan 4.740 nan 0.000 0.228 577 N C -0.273 175.201 175.510 -0.060 0.000 1.369 577 N CA -0.349 52.592 53.050 -0.181 0.000 0.806 577 N CB 1.668 40.078 38.487 -0.128 0.000 1.190 577 N HN -0.437 7.661 8.380 -0.406 0.038 0.506 578 K N -3.825 116.551 120.400 -0.039 0.000 2.971 578 K HA -0.417 nan 4.320 nan 0.000 0.265 578 K C -0.814 175.799 176.600 0.022 0.000 1.052 578 K CA 1.369 57.665 56.287 0.016 0.000 0.780 578 K CB -2.596 29.908 32.500 0.007 0.000 1.214 578 K HN 0.133 8.218 8.250 -0.087 0.113 0.478 579 K N -2.181 118.239 120.400 0.034 0.000 2.118 579 K HA 0.357 nan 4.320 nan 0.000 0.267 579 K C -0.365 176.155 176.600 -0.134 0.000 0.991 579 K CA -0.928 55.313 56.287 -0.076 0.000 0.916 579 K CB 1.330 33.736 32.500 -0.156 0.000 1.041 579 K HN -0.498 7.740 8.250 0.096 0.069 0.455 580 T N 5.392 119.808 114.554 -0.229 0.000 2.806 580 T HA 0.596 nan 4.350 nan 0.000 0.290 580 T C -0.829 173.587 174.700 -0.474 0.000 0.966 580 T CA 0.550 62.460 62.100 -0.317 0.000 1.060 580 T CB 0.536 69.233 68.868 -0.285 0.000 0.927 580 T HN 0.281 8.420 8.240 -0.168 0.000 0.485 581 Y N 5.578 125.695 120.300 -0.306 0.000 2.377 581 Y HA 0.667 nan 4.550 nan 0.000 0.339 581 Y C -1.197 174.530 175.900 -0.288 0.000 1.011 581 Y CA -1.932 56.024 58.100 -0.240 0.000 1.093 581 Y CB 2.402 40.759 38.460 -0.171 0.000 1.201 581 Y HN 1.042 9.267 8.280 -0.092 0.000 0.455 582 I N 1.790 122.240 120.570 -0.201 0.000 2.418 582 I HA 0.473 nan 4.170 nan 0.000 0.287 582 I C -1.614 174.455 176.117 -0.081 0.000 1.008 582 I CA -1.002 60.194 61.300 -0.173 0.000 1.104 582 I CB 2.570 40.417 38.000 -0.254 0.000 1.264 582 I HN 0.333 8.465 8.210 -0.130 0.000 0.438 583 F N 7.182 127.234 119.950 0.170 0.000 2.443 583 F HA 0.683 nan 4.527 nan 0.000 0.335 583 F C -1.793 174.124 175.800 0.195 0.000 1.104 583 F CA -1.779 56.362 58.000 0.234 0.000 1.013 583 F CB 2.660 41.721 39.000 0.102 0.000 1.136 583 F HN 0.839 9.302 8.300 0.271 0.000 0.470 584 A N 3.387 126.481 122.820 0.456 0.000 2.476 584 A HA 0.581 nan 4.320 nan 0.000 0.280 584 A C -0.445 177.316 177.584 0.296 0.000 1.081 584 A CA -0.724 51.516 52.037 0.338 0.000 0.753 584 A CB 1.324 20.551 19.000 0.379 0.000 1.248 584 A HN 0.704 9.159 8.150 0.508 0.000 0.424 585 G N 5.624 114.549 108.800 0.208 0.000 2.634 585 G HA2 -0.503 nan 3.960 nan 0.000 0.318 585 G HA3 -0.503 nan 3.960 nan 0.000 0.318 585 G C -0.326 174.676 174.900 0.171 0.000 1.207 585 G CA 1.945 47.141 45.100 0.161 0.000 0.987 585 G HN 0.670 9.385 8.290 0.181 -0.316 0.547 586 D N 3.876 124.369 120.400 0.155 0.000 2.349 586 D HA 0.093 nan 4.640 nan 0.000 0.214 586 D C -0.317 176.096 176.300 0.188 0.000 1.063 586 D CA -0.306 53.785 54.000 0.152 0.000 0.847 586 D CB -0.167 40.695 40.800 0.104 0.000 0.933 586 D HN 0.281 8.734 8.370 0.139 0.000 0.513 587 K N -1.173 119.339 120.400 0.186 0.000 2.281 587 K HA 0.953 nan 4.320 nan 0.000 0.242 587 K C -1.974 174.746 176.600 0.200 0.000 0.971 587 K CA -0.890 55.434 56.287 0.061 0.000 0.834 587 K CB 4.578 36.918 32.500 -0.267 0.000 1.181 587 K HN -0.278 8.029 8.250 0.210 0.069 0.435 588 F N -3.504 116.331 119.950 -0.191 0.000 2.643 588 F HA 0.862 nan 4.527 nan 0.000 0.314 588 F C -2.440 173.178 175.800 -0.303 0.000 1.096 588 F CA -2.402 55.500 58.000 -0.163 0.000 0.953 588 F CB 3.346 42.208 39.000 -0.231 0.000 1.345 588 F HN 0.600 8.748 8.300 -0.252 0.000 0.468 589 W N -1.778 119.439 121.300 -0.139 0.000 2.761 589 W HA 0.368 nan 4.660 nan 0.000 0.340 589 W C -1.650 174.521 176.519 -0.579 0.000 1.072 589 W CA -1.028 56.110 57.345 -0.344 0.000 1.215 589 W CB 4.457 33.797 29.460 -0.200 0.000 1.420 589 W HN 0.662 9.073 8.180 0.385 0.000 0.519 590 R N 1.730 121.671 120.500 -0.933 0.000 2.393 590 R HA 0.596 nan 4.340 nan 0.000 0.315 590 R C -2.032 173.991 176.300 -0.462 0.000 0.952 590 R CA -1.008 54.535 56.100 -0.929 0.000 0.842 590 R CB 2.777 32.263 30.300 -1.358 0.000 1.163 590 R HN 0.471 7.915 8.270 -1.377 0.000 0.450 591 Y N 7.629 127.663 120.300 -0.444 0.000 2.341 591 Y HA 0.274 nan 4.550 nan 0.000 0.337 591 Y C -2.598 173.176 175.900 -0.210 0.000 1.014 591 Y CA -1.977 55.973 58.100 -0.250 0.000 1.111 591 Y CB 3.011 41.352 38.460 -0.199 0.000 1.194 591 Y HN 0.999 9.085 8.280 -0.323 0.000 0.462 592 N N 7.498 125.838 118.700 -0.600 0.000 2.406 592 N HA 0.080 nan 4.740 nan 0.000 0.251 592 N C 0.413 175.576 175.510 -0.577 0.000 1.069 592 N CA -0.163 52.615 53.050 -0.452 0.000 0.947 592 N CB 1.000 39.291 38.487 -0.327 0.000 1.111 592 N HN 0.407 8.380 8.380 -0.678 0.000 0.497 593 E N 5.795 125.844 120.200 -0.251 0.000 2.208 593 E HA -0.140 nan 4.350 nan 0.000 0.193 593 E C 0.817 177.369 176.600 -0.080 0.000 0.988 593 E CA 2.183 58.525 56.400 -0.097 0.000 0.828 593 E CB -0.254 29.491 29.700 0.075 0.000 0.763 593 E HN 0.413 8.682 8.360 -0.151 0.000 0.478 594 V N -4.389 115.473 119.914 -0.086 0.000 2.407 594 V HA -0.200 nan 4.120 nan 0.000 0.245 594 V C 0.759 176.813 176.094 -0.067 0.000 1.041 594 V CA 2.205 64.475 62.300 -0.049 0.000 1.040 594 V CB -0.280 31.522 31.823 -0.035 0.000 0.671 594 V HN -0.086 8.043 8.190 -0.102 0.000 0.455 595 K N -1.785 118.549 120.400 -0.111 0.000 2.486 595 K HA -0.109 nan 4.320 nan 0.000 0.194 595 K C 0.132 176.657 176.600 -0.125 0.000 1.033 595 K CA 0.172 56.398 56.287 -0.102 0.000 1.004 595 K CB -0.341 32.094 32.500 -0.109 0.000 0.798 595 K HN -0.266 7.903 8.250 -0.135 0.000 0.495 596 K N -4.914 115.370 120.400 -0.193 0.000 3.156 596 K HA -0.409 nan 4.320 nan 0.000 0.266 596 K C -1.668 174.828 176.600 -0.173 0.000 0.966 596 K CA 1.062 57.250 56.287 -0.166 0.000 0.719 596 K CB -2.202 30.321 32.500 0.038 0.000 1.333 596 K HN -0.005 7.928 8.250 -0.211 0.191 0.468 597 K N -6.394 113.760 120.400 -0.411 0.000 2.536 597 K HA 0.257 nan 4.320 nan 0.000 0.269 597 K C -1.373 175.086 176.600 -0.236 0.000 0.965 597 K CA -1.763 54.420 56.287 -0.173 0.000 0.860 597 K CB 2.763 35.225 32.500 -0.063 0.000 1.423 597 K HN -0.756 7.133 8.250 -0.582 0.011 0.438 598 M N -0.148 119.476 119.600 0.041 0.000 2.245 598 M HA -0.083 nan 4.480 nan 0.000 0.344 598 M C 0.615 176.931 176.300 0.027 0.000 1.170 598 M CA -0.495 54.853 55.300 0.079 0.000 1.135 598 M CB -0.541 32.167 32.600 0.181 0.000 1.574 598 M HN 0.435 8.799 8.290 0.123 0.000 0.452 599 D N 4.807 125.212 120.400 0.009 0.000 2.357 599 D HA 0.266 nan 4.640 nan 0.000 0.242 599 D C -1.895 174.571 176.300 0.277 0.000 1.153 599 D CA -0.904 53.161 54.000 0.109 0.000 0.918 599 D CB -0.014 40.864 40.800 0.130 0.000 1.181 599 D HN 0.220 8.537 8.370 -0.088 0.000 0.435 600 P HA 0.061 nan 4.420 nan 0.000 0.276 600 P C -0.360 176.980 177.300 0.066 0.000 1.244 600 P CA -0.182 62.996 63.100 0.131 0.000 0.801 600 P CB 0.748 32.478 31.700 0.050 0.000 1.006 601 G N -1.419 107.337 108.800 -0.073 0.000 2.165 601 G HA2 -0.278 nan 3.960 nan 0.000 0.226 601 G HA3 -0.278 nan 3.960 nan 0.000 0.226 601 G C -1.308 173.156 174.900 -0.726 0.000 1.035 601 G CA 0.025 44.921 45.100 -0.340 0.000 0.744 601 G HN 0.304 8.592 8.290 -0.003 0.000 0.501 602 F N -1.049 118.809 119.950 -0.154 0.000 2.603 602 F HA 0.329 nan 4.527 nan 0.000 0.317 602 F C -1.640 173.971 175.800 -0.316 0.000 1.066 602 F CA -3.159 54.650 58.000 -0.318 0.000 0.941 602 F CB 1.923 40.766 39.000 -0.262 0.000 1.291 602 F HN -0.624 7.697 8.300 0.035 0.000 0.472 603 P HA 0.116 nan 4.420 nan 0.000 0.272 603 P C -1.698 175.242 177.300 -0.601 0.000 1.223 603 P CA -0.333 62.205 63.100 -0.937 0.000 0.784 603 P CB 0.710 31.417 31.700 -1.655 0.000 0.923 604 K N -0.411 119.570 120.400 -0.699 0.000 2.211 604 K HA 0.337 nan 4.320 nan 0.000 0.237 604 K C -0.808 175.643 176.600 -0.248 0.000 1.002 604 K CA -1.836 54.148 56.287 -0.506 0.000 0.885 604 K CB 3.515 35.694 32.500 -0.534 0.000 1.136 604 K HN 0.250 7.933 8.250 -0.945 0.000 0.448 605 L N -0.211 121.018 121.223 0.009 0.000 2.305 605 L HA 0.151 nan 4.340 nan 0.000 0.281 605 L C 1.265 178.400 176.870 0.442 0.000 1.085 605 L CA -0.279 54.664 54.840 0.171 0.000 0.813 605 L CB 0.357 42.471 42.059 0.092 0.000 1.157 605 L HN 0.316 8.531 8.230 -0.026 0.000 0.436 606 I N 4.510 125.398 120.570 0.529 0.000 2.151 606 I HA -0.613 nan 4.170 nan 0.000 0.243 606 I C 1.253 177.569 176.117 0.332 0.000 1.080 606 I CA 4.829 66.448 61.300 0.531 0.000 1.339 606 I CB -0.358 37.849 38.000 0.345 0.000 1.039 606 I HN 0.537 8.901 8.210 0.437 0.109 0.409 607 A N -1.424 121.517 122.820 0.201 0.000 1.978 607 A HA -0.328 nan 4.320 nan 0.000 0.220 607 A C 0.688 178.340 177.584 0.112 0.000 1.170 607 A CA 3.327 55.436 52.037 0.119 0.000 0.636 607 A CB -1.074 17.974 19.000 0.080 0.000 0.810 607 A HN 0.352 8.616 8.150 0.191 0.000 0.448 608 D N -2.405 118.076 120.400 0.135 0.000 2.249 608 D HA -0.052 nan 4.640 nan 0.000 0.205 608 D C 0.560 176.917 176.300 0.094 0.000 0.962 608 D CA 1.994 56.049 54.000 0.091 0.000 0.860 608 D CB 0.044 40.883 40.800 0.064 0.000 0.955 608 D HN -0.662 7.692 8.370 0.170 0.118 0.505 609 A N -3.223 119.702 122.820 0.176 0.000 2.192 609 A HA 0.091 nan 4.320 nan 0.000 0.208 609 A C -0.635 176.794 177.584 -0.257 0.000 1.220 609 A CA 0.681 52.742 52.037 0.040 0.000 0.900 609 A CB 1.454 20.641 19.000 0.312 0.000 0.937 609 A HN -0.490 7.721 8.150 0.295 0.116 0.487 610 W N -1.483 119.805 121.300 -0.021 0.000 2.578 610 W HA 0.138 nan 4.660 nan 0.000 0.353 610 W C -1.506 174.928 176.519 -0.141 0.000 1.088 610 W CA -1.365 55.888 57.345 -0.154 0.000 1.235 610 W CB 1.826 31.101 29.460 -0.307 0.000 1.362 610 W HN -0.160 8.164 8.180 0.240 0.000 0.592 611 N N 1.279 120.035 118.700 0.094 0.000 2.457 611 N HA -0.032 nan 4.740 nan 0.000 0.250 611 N C -0.496 174.990 175.510 -0.040 0.000 0.982 611 N CA -0.107 52.951 53.050 0.014 0.000 0.941 611 N CB 0.213 38.707 38.487 0.011 0.000 1.120 611 N HN 0.137 8.615 8.380 0.163 0.000 0.505 612 A N 4.877 127.669 122.820 -0.047 0.000 2.860 612 A HA -0.337 nan 4.320 nan 0.000 0.267 612 A C -1.053 176.445 177.584 -0.144 0.000 1.421 612 A CA 1.052 53.042 52.037 -0.077 0.000 0.831 612 A CB -1.240 17.721 19.000 -0.065 0.000 1.041 612 A HN 0.691 8.828 8.150 -0.022 0.000 0.623 613 I N 0.301 120.759 120.570 -0.188 0.000 2.336 613 I HA 0.221 nan 4.170 nan 0.000 0.292 613 I C -1.006 174.996 176.117 -0.192 0.000 0.991 613 I CA -3.760 57.329 61.300 -0.350 0.000 1.227 613 I CB 0.320 37.901 38.000 -0.697 0.000 1.366 613 I HN -0.481 7.632 8.210 -0.109 0.031 0.466 614 P HA 0.087 nan 4.420 nan 0.000 0.274 614 P C -1.577 175.686 177.300 -0.061 0.000 1.237 614 P CA -0.805 62.259 63.100 -0.060 0.000 0.793 614 P CB 0.681 32.386 31.700 0.007 0.000 0.977 615 D N -1.514 118.884 120.400 -0.004 0.000 2.423 615 D HA -0.026 nan 4.640 nan 0.000 0.255 615 D C -0.169 176.141 176.300 0.017 0.000 1.174 615 D CA -0.583 53.434 54.000 0.029 0.000 1.008 615 D CB 0.771 41.607 40.800 0.060 0.000 1.101 615 D HN -0.039 8.336 8.370 0.009 0.000 0.516 616 N N -2.514 116.213 118.700 0.044 0.000 2.696 616 N HA -0.529 nan 4.740 nan 0.000 0.256 616 N C -0.840 174.667 175.510 -0.005 0.000 1.031 616 N CA 1.125 54.197 53.050 0.037 0.000 0.730 616 N CB -1.652 36.857 38.487 0.038 0.000 0.894 616 N HN 0.139 8.462 8.380 0.080 0.105 0.544 617 L N -2.430 118.768 121.223 -0.041 0.000 2.473 617 L HA -0.113 nan 4.340 nan 0.000 0.268 617 L C -0.418 176.424 176.870 -0.047 0.000 1.215 617 L CA 0.867 55.648 54.840 -0.098 0.000 0.823 617 L CB 0.321 42.240 42.059 -0.234 0.000 1.099 617 L HN -0.068 8.146 8.230 -0.028 0.000 0.483 618 D N 0.680 121.054 120.400 -0.043 0.000 2.259 618 D HA 0.055 nan 4.640 nan 0.000 0.216 618 D C -0.788 175.509 176.300 -0.006 0.000 0.961 618 D CA 2.055 56.053 54.000 -0.004 0.000 0.878 618 D CB 1.832 42.639 40.800 0.012 0.000 1.009 618 D HN 0.338 8.673 8.370 -0.059 0.000 0.490 619 A N -3.496 119.306 122.820 -0.029 0.000 2.608 619 A HA 0.367 nan 4.320 nan 0.000 0.292 619 A C -2.592 174.937 177.584 -0.093 0.000 1.066 619 A CA -0.077 51.914 52.037 -0.078 0.000 0.676 619 A CB 3.382 22.263 19.000 -0.198 0.000 1.277 619 A HN -0.754 7.389 8.150 -0.012 0.000 0.413 620 V N -1.128 118.664 119.914 -0.203 0.000 3.012 620 V HA 0.774 nan 4.120 nan 0.000 0.307 620 V C -2.095 173.820 176.094 -0.298 0.000 1.166 620 V CA -0.498 61.502 62.300 -0.500 0.000 0.974 620 V CB 3.810 34.953 31.823 -1.132 0.000 1.040 620 V HN 0.375 8.477 8.190 -0.148 0.000 0.428 621 V N 2.986 122.735 119.914 -0.276 0.000 3.120 621 V HA 0.391 nan 4.120 nan 0.000 0.303 621 V C -3.147 173.047 176.094 0.166 0.000 1.238 621 V CA -1.118 61.205 62.300 0.038 0.000 1.008 621 V CB 4.467 36.329 31.823 0.064 0.000 1.064 621 V HN 0.370 8.314 8.190 -0.409 0.000 0.434 622 D N 3.687 124.326 120.400 0.399 0.000 2.549 622 D HA 0.479 nan 4.640 nan 0.000 0.251 622 D C -0.853 175.690 176.300 0.404 0.000 1.153 622 D CA -1.006 53.270 54.000 0.461 0.000 0.861 622 D CB 1.704 42.875 40.800 0.619 0.000 1.207 622 D HN 0.123 8.747 8.370 0.422 0.000 0.543 623 L N 4.828 126.318 121.223 0.444 0.000 2.305 623 L HA 0.161 nan 4.340 nan 0.000 0.281 623 L C -0.322 176.709 176.870 0.267 0.000 1.085 623 L CA 0.040 55.085 54.840 0.342 0.000 0.813 623 L CB 0.036 42.315 42.059 0.366 0.000 1.157 623 L HN 0.160 8.736 8.230 0.577 0.000 0.436 624 Q N 1.869 121.790 119.800 0.201 0.000 1.640 624 Q HA -0.399 nan 4.340 nan 0.000 0.401 624 Q C 0.468 176.553 176.000 0.142 0.000 0.902 624 Q CA 1.534 57.428 55.803 0.151 0.000 0.738 624 Q CB -0.781 28.036 28.738 0.133 0.000 4.166 624 Q HN 0.404 9.107 8.270 0.196 -0.316 0.686 625 G N -0.324 108.544 108.800 0.113 0.000 3.818 625 G HA2 0.063 nan 3.960 nan 0.000 0.338 625 G HA3 0.063 nan 3.960 nan 0.000 0.338 625 G C -1.645 173.313 174.900 0.097 0.000 1.318 625 G CA -0.240 44.914 45.100 0.090 0.000 1.242 625 G HN 0.213 8.565 8.290 0.103 0.000 0.493 626 G N 1.976 110.854 108.800 0.130 0.000 2.747 626 G HA2 0.189 nan 3.960 nan 0.000 0.202 626 G HA3 0.189 nan 3.960 nan 0.000 0.202 626 G C -0.030 174.859 174.900 -0.019 0.000 1.090 626 G CA -0.994 44.199 45.100 0.155 0.000 0.779 626 G HN -0.419 7.929 8.290 0.154 0.035 0.535 627 G N 1.158 109.946 108.800 -0.021 0.000 2.147 627 G HA2 -0.388 nan 3.960 nan 0.000 0.244 627 G HA3 -0.388 nan 3.960 nan 0.000 0.244 627 G C -1.459 173.253 174.900 -0.314 0.000 1.005 627 G CA 0.210 45.220 45.100 -0.149 0.000 0.713 627 G HN 0.054 8.400 8.290 0.094 0.000 0.515 628 H N -1.560 117.580 119.070 0.116 0.000 2.717 628 H HA 0.475 nan 4.556 nan 0.000 0.366 628 H C -1.990 173.237 175.328 -0.168 0.000 1.132 628 H CA -2.461 53.549 56.048 -0.064 0.000 1.180 628 H CB 3.286 32.894 29.762 -0.257 0.000 1.678 628 H HN -0.403 7.920 8.280 0.129 0.034 0.537 629 S N 0.528 116.187 115.700 -0.069 0.000 2.549 629 S HA 0.567 nan 4.470 nan 0.000 0.297 629 S C -1.677 172.628 174.600 -0.492 0.000 1.115 629 S CA -1.039 57.022 58.200 -0.231 0.000 1.059 629 S CB 1.706 64.751 63.200 -0.259 0.000 1.046 629 S HN 0.145 8.486 8.310 0.053 0.000 0.506 630 Y N 1.126 121.234 120.300 -0.320 0.000 2.331 630 Y HA 0.391 nan 4.550 nan 0.000 0.334 630 Y C -1.150 174.324 175.900 -0.709 0.000 0.960 630 Y CA -1.406 56.496 58.100 -0.330 0.000 1.130 630 Y CB 2.150 40.427 38.460 -0.305 0.000 1.164 630 Y HN 0.513 8.562 8.280 -0.385 0.000 0.458 631 F N 2.397 122.060 119.950 -0.479 0.000 2.411 631 F HA 0.443 nan 4.527 nan 0.000 0.352 631 F C -1.063 174.426 175.800 -0.518 0.000 1.123 631 F CA -1.289 56.411 58.000 -0.501 0.000 1.044 631 F CB 1.806 40.488 39.000 -0.531 0.000 1.135 631 F HN 0.717 8.949 8.300 0.066 0.108 0.461 632 F N 4.263 124.104 119.950 -0.182 0.000 2.427 632 F HA 0.679 nan 4.527 nan 0.000 0.346 632 F C -1.706 173.923 175.800 -0.284 0.000 1.120 632 F CA -1.044 56.836 58.000 -0.200 0.000 1.033 632 F CB 2.065 40.943 39.000 -0.204 0.000 1.126 632 F HN 0.826 9.209 8.300 0.138 0.000 0.462 633 K N 2.997 123.168 120.400 -0.380 0.000 2.535 633 K HA 0.546 nan 4.320 nan 0.000 0.251 633 K C 0.047 176.272 176.600 -0.625 0.000 0.942 633 K CA -0.917 55.103 56.287 -0.446 0.000 0.798 633 K CB 3.625 35.862 32.500 -0.439 0.000 1.267 633 K HN 0.585 8.470 8.250 -0.609 0.000 0.434 634 G N 7.053 115.707 108.800 -0.243 0.000 2.629 634 G HA2 -0.407 nan 3.960 nan 0.000 0.313 634 G HA3 -0.407 nan 3.960 nan 0.000 0.313 634 G C -1.301 173.560 174.900 -0.066 0.000 1.217 634 G CA 1.593 46.627 45.100 -0.110 0.000 0.994 634 G HN 0.679 9.166 8.290 -0.153 -0.288 0.549 635 A N 2.703 125.553 122.820 0.050 0.000 2.308 635 A HA 0.344 nan 4.320 nan 0.000 0.217 635 A C -1.195 176.529 177.584 0.234 0.000 1.216 635 A CA -0.367 51.744 52.037 0.122 0.000 0.864 635 A CB 0.790 19.867 19.000 0.129 0.000 0.902 635 A HN 0.217 8.455 8.150 0.146 0.000 0.499 636 Y N -4.420 115.962 120.300 0.136 0.000 2.598 636 Y HA 0.919 nan 4.550 nan 0.000 0.340 636 Y C -2.771 173.229 175.900 0.167 0.000 1.038 636 Y CA -3.430 54.759 58.100 0.149 0.000 1.100 636 Y CB 1.853 40.339 38.460 0.043 0.000 1.281 636 Y HN -0.356 7.751 8.280 -0.175 0.068 0.488 637 Y N -4.719 115.655 120.300 0.123 0.000 2.536 637 Y HA 0.772 nan 4.550 nan 0.000 0.347 637 Y C -2.800 173.162 175.900 0.104 0.000 1.000 637 Y CA -3.330 54.647 58.100 -0.204 0.000 1.051 637 Y CB 2.711 40.800 38.460 -0.620 0.000 1.259 637 Y HN 0.159 8.562 8.280 0.205 0.000 0.468 638 L N 0.430 121.684 121.223 0.050 0.000 2.329 638 L HA 0.661 nan 4.340 nan 0.000 0.279 638 L C -1.626 175.329 176.870 0.141 0.000 1.014 638 L CA -1.270 53.600 54.840 0.051 0.000 0.814 638 L CB 3.006 45.082 42.059 0.028 0.000 1.257 638 L HN 0.929 9.045 8.230 0.002 0.115 0.424 639 K N 4.600 125.052 120.400 0.086 0.000 2.450 639 K HA 0.685 nan 4.320 nan 0.000 0.257 639 K C -2.205 174.409 176.600 0.023 0.000 0.953 639 K CA -1.370 54.960 56.287 0.072 0.000 0.844 639 K CB 2.711 35.316 32.500 0.175 0.000 1.103 639 K HN 0.937 9.089 8.250 0.010 0.105 0.429 640 L N 6.788 128.030 121.223 0.032 0.000 2.295 640 L HA 0.540 nan 4.340 nan 0.000 0.285 640 L C -2.047 174.947 176.870 0.205 0.000 1.035 640 L CA -1.046 53.864 54.840 0.117 0.000 0.806 640 L CB 2.951 45.120 42.059 0.182 0.000 1.214 640 L HN 0.844 9.044 8.230 -0.051 0.000 0.426 641 E N 5.641 125.976 120.200 0.224 0.000 2.180 641 E HA 0.001 nan 4.350 nan 0.000 0.283 641 E C 1.053 177.797 176.600 0.241 0.000 1.061 641 E CA -0.891 55.658 56.400 0.249 0.000 0.861 641 E CB 0.260 30.075 29.700 0.190 0.000 1.056 641 E HN -0.069 8.393 8.360 0.170 0.000 0.407 642 N N 8.223 127.071 118.700 0.246 0.000 2.244 642 N HA -0.232 nan 4.740 nan 0.000 0.183 642 N C 0.967 176.620 175.510 0.239 0.000 1.016 642 N CA 2.483 55.771 53.050 0.396 0.000 0.866 642 N CB -0.049 38.644 38.487 0.343 0.000 0.980 642 N HN 0.567 9.030 8.380 0.139 0.000 0.430 643 Q N -2.353 117.517 119.800 0.118 0.000 2.425 643 Q HA 0.011 nan 4.340 nan 0.000 0.204 643 Q C -0.749 175.302 176.000 0.084 0.000 0.933 643 Q CA 0.199 56.044 55.803 0.069 0.000 0.939 643 Q CB 1.019 29.775 28.738 0.030 0.000 1.044 643 Q HN 0.241 8.544 8.270 0.090 0.020 0.513 644 S N -1.004 114.766 115.700 0.116 0.000 2.381 644 S HA 0.213 nan 4.470 nan 0.000 0.193 644 S C -0.094 174.579 174.600 0.120 0.000 1.287 644 S CA -0.828 57.431 58.200 0.098 0.000 1.199 644 S CB 1.144 64.390 63.200 0.077 0.000 1.214 644 S HN -0.466 7.745 8.310 0.148 0.188 0.444 645 L N 3.131 124.433 121.223 0.132 0.000 2.353 645 L HA -0.344 nan 4.340 nan 0.000 0.220 645 L C 0.199 177.118 176.870 0.082 0.000 1.133 645 L CA 2.283 57.206 54.840 0.138 0.000 0.798 645 L CB -0.505 41.628 42.059 0.123 0.000 0.922 645 L HN 0.363 8.667 8.230 0.123 0.000 0.445 646 K N -4.034 116.404 120.400 0.062 0.000 2.103 646 K HA -0.204 nan 4.320 nan 0.000 0.207 646 K C 0.344 176.968 176.600 0.040 0.000 1.048 646 K CA 1.406 57.717 56.287 0.041 0.000 0.930 646 K CB -0.177 32.344 32.500 0.035 0.000 0.716 646 K HN -0.120 8.124 8.250 0.066 0.046 0.444 647 S N 0.769 116.502 115.700 0.055 0.000 2.409 647 S HA 0.142 nan 4.470 nan 0.000 0.308 647 S C -1.456 173.174 174.600 0.051 0.000 1.080 647 S CA -0.436 57.794 58.200 0.049 0.000 1.081 647 S CB 0.011 63.245 63.200 0.058 0.000 1.009 647 S HN -0.372 7.848 8.310 0.070 0.132 0.502 648 V N 5.277 125.208 119.914 0.027 0.000 2.417 648 V HA 0.419 nan 4.120 nan 0.000 0.291 648 V C -0.485 175.616 176.094 0.011 0.000 1.024 648 V CA -0.807 61.501 62.300 0.013 0.000 0.861 648 V CB 1.265 33.080 31.823 -0.014 0.000 0.985 648 V HN -0.037 8.167 8.190 0.023 0.000 0.436 649 K N 5.740 126.130 120.400 -0.016 0.000 2.281 649 K HA 0.553 nan 4.320 nan 0.000 0.242 649 K C -1.821 174.715 176.600 -0.106 0.000 0.971 649 K CA -1.662 54.571 56.287 -0.090 0.000 0.834 649 K CB 4.146 36.558 32.500 -0.145 0.000 1.181 649 K HN 0.576 8.712 8.250 -0.010 0.108 0.435 650 F N -2.619 117.214 119.950 -0.194 0.000 2.579 650 F HA 1.009 nan 4.527 nan 0.000 0.324 650 F C -1.124 174.438 175.800 -0.397 0.000 1.058 650 F CA -2.332 55.488 58.000 -0.301 0.000 0.944 650 F CB 2.477 41.342 39.000 -0.225 0.000 1.245 650 F HN 0.007 7.864 8.300 -0.737 0.000 0.477 651 G N -1.429 107.097 108.800 -0.456 0.000 2.682 651 G HA2 0.091 nan 3.960 nan 0.000 0.303 651 G HA3 0.091 nan 3.960 nan 0.000 0.303 651 G C -2.925 172.008 174.900 0.054 0.000 1.341 651 G CA -0.659 44.246 45.100 -0.324 0.000 0.784 651 G HN 0.176 8.184 8.290 -0.470 0.000 0.497 652 S N -1.438 114.461 115.700 0.331 0.000 2.451 652 S HA 0.613 nan 4.470 nan 0.000 0.301 652 S C 1.077 176.025 174.600 0.580 0.000 1.116 652 S CA -2.928 55.509 58.200 0.395 0.000 1.093 652 S CB 1.132 64.482 63.200 0.250 0.000 1.017 652 S HN 0.067 8.570 8.310 0.322 0.000 0.482 653 I N 7.603 128.497 120.570 0.540 0.000 2.179 653 I HA -0.531 nan 4.170 nan 0.000 0.242 653 I C 1.327 177.648 176.117 0.340 0.000 1.088 653 I CA 4.334 65.949 61.300 0.524 0.000 1.357 653 I CB -0.182 38.060 38.000 0.404 0.000 1.051 653 I HN 0.693 9.172 8.210 0.447 0.000 0.409 654 K N -1.496 119.027 120.400 0.205 0.000 2.057 654 K HA -0.358 nan 4.320 nan 0.000 0.207 654 K C 2.203 178.852 176.600 0.082 0.000 1.049 654 K CA 3.874 60.218 56.287 0.094 0.000 0.931 654 K CB -0.333 32.197 32.500 0.049 0.000 0.714 654 K HN 0.128 8.501 8.250 0.205 0.000 0.440 655 S N -1.823 113.948 115.700 0.119 0.000 2.395 655 S HA -0.160 nan 4.470 nan 0.000 0.225 655 S C 1.978 176.613 174.600 0.058 0.000 1.027 655 S CA 3.164 61.409 58.200 0.076 0.000 0.965 655 S CB 0.070 63.322 63.200 0.085 0.000 0.812 655 S HN -0.513 7.896 8.310 0.164 0.000 0.482 656 D N 1.303 121.780 120.400 0.128 0.000 2.366 656 D HA 0.088 nan 4.640 nan 0.000 0.205 656 D C 0.980 177.074 176.300 -0.344 0.000 1.022 656 D CA 2.474 56.446 54.000 -0.047 0.000 0.868 656 D CB 0.542 41.392 40.800 0.084 0.000 0.953 656 D HN -0.107 8.419 8.370 0.260 0.000 0.514 657 W N -2.332 118.922 121.300 -0.078 0.000 2.866 657 W HA 0.183 nan 4.660 nan 0.000 0.258 657 W C 0.748 177.162 176.519 -0.175 0.000 1.183 657 W CA 1.938 59.229 57.345 -0.091 0.000 1.451 657 W CB 1.650 31.110 29.460 -0.001 0.000 0.959 657 W HN -0.069 8.156 8.180 0.250 0.105 0.622 658 L N -4.143 117.059 121.223 -0.035 0.000 2.585 658 L HA 0.096 nan 4.340 nan 0.000 0.226 658 L C 0.876 177.674 176.870 -0.120 0.000 1.113 658 L CA 0.317 55.044 54.840 -0.188 0.000 0.876 658 L CB 0.295 42.221 42.059 -0.221 0.000 1.072 658 L HN -0.748 7.513 8.230 0.052 0.000 0.468 659 G N -1.410 107.342 108.800 -0.079 0.000 2.372 659 G HA2 -0.416 nan 3.960 nan 0.000 0.297 659 G HA3 -0.416 nan 3.960 nan 0.000 0.297 659 G C -0.363 174.505 174.900 -0.053 0.000 1.005 659 G CA 0.567 45.627 45.100 -0.066 0.000 1.173 659 G HN -0.252 7.950 8.290 -0.066 0.048 0.511 660 c N 0.000 118.576 118.600 -0.041 0.000 2.653 660 c HA 0.000 nan 4.570 nan 0.000 0.325 660 c CA 0.000 56.309 56.329 -0.034 0.000 1.963 660 c CB 0.000 42.492 42.510 -0.030 0.000 2.134 660 c HN 0.000 8.212 8.230 -0.030 0.000 0.568