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 3gab_1_B DATA FIRST_RESID 436 DATA SEQUENCE VPIMYPIGQM HGTYILAQNE NGLYIIDQHA AQERIKYEYF REKVGEVEPE DATA SEQUENCE VQEMIVPLTF HYSTNEALII EQHKQELESV GVFLESFGSN SYIVRCHPAW DATA SEQUENCE FPKGEEAELI EEIIQQVLDS KNIDIKKLRE EAAIMMSCKX XXXXNRHLRN DATA SEQUENCE DEIKALLDDL RSTSDPFTCP HGRPIIIHHS TYEMEKMF 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 436 V HA 0.000 nan 4.120 nan 0.000 0.244 436 V C 0.000 176.065 176.094 -0.049 0.000 1.182 436 V CA 0.000 62.316 62.300 0.026 0.000 1.235 436 V CB 0.000 31.730 31.823 -0.155 0.000 1.184 437 P HA 0.454 nan 4.420 nan 0.000 0.275 437 P C -0.151 177.008 177.300 -0.234 0.000 1.228 437 P CA -0.377 62.640 63.100 -0.138 0.000 0.786 437 P CB 0.569 32.181 31.700 -0.147 0.000 0.927 438 I N 2.629 123.073 120.570 -0.209 0.000 2.742 438 I HA -0.050 4.120 4.170 0.000 0.000 0.287 438 I C 0.591 176.411 176.117 -0.495 0.000 1.186 438 I CA 1.021 62.122 61.300 -0.331 0.000 1.417 438 I CB -0.159 37.667 38.000 -0.290 0.000 1.377 438 I HN 0.203 nan 8.210 nan 0.000 0.556 439 M N 7.130 126.395 119.600 -0.559 0.000 2.456 439 M HA 0.401 4.881 4.480 0.000 0.000 0.324 439 M C -1.374 174.598 176.300 -0.546 0.000 1.124 439 M CA -0.573 54.432 55.300 -0.492 0.000 0.959 439 M CB 2.003 34.379 32.600 -0.372 0.000 1.692 439 M HN 0.231 nan 8.290 nan 0.000 0.444 440 Y N 1.716 122.016 120.300 -0.000 0.000 2.331 440 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 440 Y C -2.247 173.674 175.900 0.035 0.000 0.976 440 Y CA -2.574 55.535 58.100 0.016 0.000 1.137 440 Y CB 0.514 38.989 38.460 0.025 0.000 1.172 440 Y HN 0.404 nan 8.280 nan 0.000 0.478 441 P HA 0.126 nan 4.420 nan 0.000 0.268 441 P C 0.226 177.594 177.300 0.114 0.000 1.205 441 P CA 0.406 63.568 63.100 0.103 0.000 0.771 441 P CB 1.076 32.821 31.700 0.075 0.000 0.858 442 I N 0.593 121.224 120.570 0.101 0.000 3.445 442 I HA 0.318 4.488 4.170 0.000 0.000 0.288 442 I C 1.227 177.386 176.117 0.070 0.000 1.198 442 I CA 0.647 61.998 61.300 0.086 0.000 1.417 442 I CB 0.050 38.102 38.000 0.087 0.000 1.205 442 I HN 0.541 nan 8.210 nan 0.000 0.448 443 G N 0.579 109.423 108.800 0.073 0.000 2.327 443 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 443 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 443 G C -1.938 173.007 174.900 0.075 0.000 1.290 443 G CA -0.540 44.600 45.100 0.068 0.000 0.857 443 G HN 0.148 nan 8.290 nan 0.000 0.520 444 Q N -1.535 118.312 119.800 0.079 0.000 2.552 444 Q HA 0.868 5.209 4.340 0.000 0.000 0.289 444 Q C -0.322 175.726 176.000 0.079 0.000 1.097 444 Q CA -0.977 54.879 55.803 0.088 0.000 0.812 444 Q CB 1.920 30.713 28.738 0.092 0.000 1.460 444 Q HN 1.369 nan 8.270 nan 0.000 0.452 445 M N -1.199 118.444 119.600 0.071 0.000 2.378 445 M HA 0.555 5.036 4.480 0.000 0.000 0.289 445 M C -1.199 175.132 176.300 0.050 0.000 1.136 445 M CA -0.512 54.782 55.300 -0.011 0.000 0.917 445 M CB 1.853 34.335 32.600 -0.196 0.000 1.669 445 M HN 0.866 nan 8.290 nan 0.000 0.461 446 H N 0.639 119.792 119.070 0.139 0.000 3.010 446 H HA -0.164 4.392 4.556 0.000 0.000 0.272 446 H C 1.082 176.413 175.328 0.006 0.000 1.151 446 H CA 0.686 56.795 56.048 0.101 0.000 1.159 446 H CB -1.670 28.145 29.762 0.087 0.000 1.295 446 H HN 1.456 nan 8.280 nan 0.000 0.344 447 G N -0.018 108.842 108.800 0.099 0.000 2.296 447 G HA2 -0.405 3.556 3.960 0.000 0.000 0.282 447 G HA3 -0.405 3.556 3.960 0.000 0.000 0.282 447 G C 0.951 175.761 174.900 -0.149 0.000 1.014 447 G CA 1.818 46.820 45.100 -0.164 0.000 0.812 447 G HN 0.916 nan 8.290 nan 0.000 0.508 448 T N -4.995 109.479 114.554 -0.132 0.000 3.057 448 T HA 0.424 4.774 4.350 0.000 0.000 0.254 448 T C 0.564 175.013 174.700 -0.418 0.000 0.965 448 T CA 0.422 62.325 62.100 -0.329 0.000 0.978 448 T CB 0.683 69.237 68.868 -0.523 0.000 1.169 448 T HN 0.332 nan 8.240 nan 0.000 0.489 449 Y N 0.832 121.149 120.300 0.028 0.000 2.409 449 Y HA 0.744 5.294 4.550 0.000 0.000 0.339 449 Y C -0.102 175.812 175.900 0.023 0.000 1.033 449 Y CA -2.006 56.108 58.100 0.023 0.000 1.094 449 Y CB 1.313 39.776 38.460 0.005 0.000 1.210 449 Y HN 0.134 nan 8.280 nan 0.000 0.456 450 I N 3.978 124.670 120.570 0.203 0.000 2.493 450 I HA 0.412 4.582 4.170 0.000 0.000 0.298 450 I C -0.995 175.202 176.117 0.133 0.000 0.998 450 I CA -0.774 60.605 61.300 0.132 0.000 1.137 450 I CB 1.570 39.626 38.000 0.095 0.000 1.310 450 I HN 0.349 nan 8.210 nan 0.000 0.445 451 L N 5.815 127.105 121.223 0.112 0.000 2.341 451 L HA 0.846 5.186 4.340 0.000 0.000 0.278 451 L C -0.174 176.772 176.870 0.126 0.000 1.005 451 L CA -0.198 54.711 54.840 0.115 0.000 0.818 451 L CB 1.732 43.845 42.059 0.091 0.000 1.259 451 L HN 0.719 nan 8.230 nan 0.000 0.418 452 A N 2.916 125.838 122.820 0.169 0.000 2.564 452 A HA 0.965 5.285 4.320 0.000 0.000 0.288 452 A C -1.604 176.151 177.584 0.286 0.000 1.164 452 A CA -0.516 51.631 52.037 0.183 0.000 0.712 452 A CB 2.181 21.250 19.000 0.115 0.000 1.303 452 A HN 0.619 nan 8.150 nan 0.000 0.418 453 Q N -0.372 119.609 119.800 0.301 0.000 2.534 453 Q HA 0.719 5.059 4.340 0.000 0.000 0.290 453 Q C -0.941 175.298 176.000 0.398 0.000 0.991 453 Q CA -0.557 55.474 55.803 0.381 0.000 0.783 453 Q CB 1.200 30.086 28.738 0.247 0.000 1.470 453 Q HN 1.005 nan 8.270 nan 0.000 0.406 454 N N -1.227 117.720 118.700 0.412 0.000 3.449 454 N HA 0.167 4.907 4.740 0.000 0.000 0.312 454 N C -0.005 175.661 175.510 0.260 0.000 1.582 454 N CA -0.200 53.062 53.050 0.352 0.000 0.850 454 N CB -0.130 38.539 38.487 0.304 0.000 1.822 454 N HN 0.745 nan 8.380 nan 0.000 0.577 455 E N -0.213 120.110 120.200 0.205 0.000 2.338 455 E HA -0.095 4.256 4.350 0.000 0.000 0.197 455 E C -0.156 176.539 176.600 0.158 0.000 1.007 455 E CA 0.945 57.433 56.400 0.147 0.000 0.849 455 E CB -0.438 29.328 29.700 0.110 0.000 0.774 455 E HN 0.501 nan 8.360 nan 0.000 0.506 456 N N 1.160 119.986 118.700 0.210 0.000 2.300 456 N HA 0.052 4.792 4.740 0.000 0.000 0.179 456 N C 1.175 176.854 175.510 0.283 0.000 1.016 456 N CA 1.326 54.511 53.050 0.226 0.000 0.876 456 N CB 0.571 39.178 38.487 0.199 0.000 0.979 456 N HN 0.451 nan 8.380 nan 0.000 0.432 457 G N -0.119 108.845 108.800 0.274 0.000 2.366 457 G HA2 0.090 4.050 3.960 0.000 0.000 0.190 457 G HA3 0.090 4.050 3.960 0.000 0.000 0.190 457 G C -1.933 173.010 174.900 0.071 0.000 1.299 457 G CA -0.553 44.630 45.100 0.138 0.000 1.056 457 G HN 0.189 nan 8.290 nan 0.000 0.468 458 L N 0.318 121.478 121.223 -0.106 0.000 2.325 458 L HA 0.886 5.226 4.340 0.000 0.000 0.279 458 L C -1.325 175.415 176.870 -0.218 0.000 1.054 458 L CA -1.183 53.629 54.840 -0.047 0.000 0.804 458 L CB 1.168 43.238 42.059 0.017 0.000 1.200 458 L HN 0.562 nan 8.230 nan 0.000 0.436 459 Y N 4.950 125.332 120.300 0.136 0.000 2.391 459 Y HA 0.600 5.151 4.550 0.000 0.000 0.341 459 Y C -0.387 175.540 175.900 0.045 0.000 0.965 459 Y CA -0.623 57.540 58.100 0.105 0.000 1.067 459 Y CB 1.674 40.199 38.460 0.109 0.000 1.199 459 Y HN 0.393 nan 8.280 nan 0.000 0.450 460 I N 5.218 125.863 120.570 0.126 0.000 2.378 460 I HA 0.461 4.631 4.170 0.000 0.000 0.291 460 I C -0.996 175.200 176.117 0.132 0.000 0.992 460 I CA -0.746 60.605 61.300 0.085 0.000 1.154 460 I CB 1.501 39.480 38.000 -0.034 0.000 1.315 460 I HN 0.428 nan 8.210 nan 0.000 0.448 461 I N 4.802 125.471 120.570 0.166 0.000 2.418 461 I HA 0.176 4.346 4.170 0.000 0.000 0.287 461 I C -0.182 176.070 176.117 0.225 0.000 1.008 461 I CA -0.378 61.022 61.300 0.168 0.000 1.104 461 I CB 1.639 39.708 38.000 0.115 0.000 1.264 461 I HN 0.435 nan 8.210 nan 0.000 0.438 462 D N 5.399 125.936 120.400 0.229 0.000 2.367 462 D HA -0.010 4.630 4.640 0.000 0.000 0.255 462 D C 1.104 177.463 176.300 0.098 0.000 1.300 462 D CA 0.382 54.508 54.000 0.211 0.000 0.959 462 D CB 0.812 41.737 40.800 0.209 0.000 1.064 462 D HN 0.621 nan 8.370 nan 0.000 0.509 463 Q N 3.293 123.124 119.800 0.051 0.000 2.077 463 Q HA -0.328 4.012 4.340 0.000 0.000 0.206 463 Q C 1.233 177.253 176.000 0.033 0.000 0.989 463 Q CA 1.690 57.509 55.803 0.027 0.000 0.853 463 Q CB -0.124 28.613 28.738 -0.002 0.000 0.907 463 Q HN 0.750 nan 8.270 nan 0.000 0.418 464 H N -0.472 118.565 119.070 -0.055 0.000 2.293 464 H HA -0.079 4.478 4.556 0.000 0.000 0.300 464 H C 1.807 177.136 175.328 0.001 0.000 1.082 464 H CA 2.248 58.275 56.048 -0.037 0.000 1.308 464 H CB -0.337 29.389 29.762 -0.060 0.000 1.375 464 H HN 0.399 nan 8.280 nan 0.000 0.495 465 A N 0.694 123.557 122.820 0.071 0.000 1.908 465 A HA -0.128 4.193 4.320 0.000 0.000 0.218 465 A C 2.592 180.169 177.584 -0.011 0.000 1.181 465 A CA 1.895 53.955 52.037 0.039 0.000 0.627 465 A CB -1.351 17.706 19.000 0.095 0.000 0.818 465 A HN 0.627 nan 8.150 nan 0.000 0.445 466 A N -0.853 121.964 122.820 -0.004 0.000 1.898 466 A HA -0.196 4.124 4.320 0.000 0.000 0.216 466 A C 2.110 179.668 177.584 -0.043 0.000 1.181 466 A CA 1.635 53.660 52.037 -0.020 0.000 0.620 466 A CB -0.570 18.424 19.000 -0.011 0.000 0.819 466 A HN 0.639 nan 8.150 nan 0.000 0.442 467 Q N -0.534 119.227 119.800 -0.065 0.000 2.124 467 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 467 Q C 1.956 177.913 176.000 -0.071 0.000 0.977 467 Q CA 1.659 57.416 55.803 -0.077 0.000 0.850 467 Q CB -0.151 28.528 28.738 -0.099 0.000 0.901 467 Q HN 0.769 nan 8.270 nan 0.000 0.429 468 E N 0.148 120.283 120.200 -0.109 0.000 2.072 468 E HA -0.194 4.156 4.350 0.000 0.000 0.191 468 E C 1.982 178.606 176.600 0.041 0.000 0.985 468 E CA 0.754 57.125 56.400 -0.048 0.000 0.801 468 E CB 0.008 29.658 29.700 -0.083 0.000 0.750 468 E HN 0.075 nan 8.360 nan 0.000 0.452 469 R N 1.597 122.105 120.500 0.013 0.000 2.091 469 R HA -0.129 4.211 4.340 0.000 0.000 0.238 469 R C 1.918 178.267 176.300 0.081 0.000 1.136 469 R CA 1.410 57.535 56.100 0.041 0.000 0.959 469 R CB -0.682 29.612 30.300 -0.010 0.000 0.856 469 R HN 0.164 nan 8.270 nan 0.000 0.437 470 I N 0.458 121.043 120.570 0.025 0.000 2.179 470 I HA -0.272 3.899 4.170 0.000 0.000 0.242 470 I C 2.226 178.360 176.117 0.029 0.000 1.088 470 I CA 1.671 62.974 61.300 0.004 0.000 1.357 470 I CB -0.238 37.741 38.000 -0.036 0.000 1.051 470 I HN 0.210 nan 8.210 nan 0.000 0.409 471 K N -0.251 120.189 120.400 0.067 0.000 2.062 471 K HA -0.209 4.112 4.320 0.000 0.000 0.205 471 K C 2.208 178.953 176.600 0.242 0.000 1.051 471 K CA 1.379 57.741 56.287 0.125 0.000 0.941 471 K CB -0.370 32.262 32.500 0.220 0.000 0.719 471 K HN 0.219 nan 8.250 nan 0.000 0.440 472 Y N 2.767 123.145 120.300 0.131 0.000 2.114 472 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 472 Y C 1.828 177.765 175.900 0.062 0.000 1.165 472 Y CA 1.721 59.890 58.100 0.115 0.000 1.148 472 Y CB -0.068 38.405 38.460 0.021 0.000 0.972 472 Y HN 0.096 nan 8.280 nan 0.000 0.504 473 E N -1.368 118.817 120.200 -0.025 0.000 2.150 473 E HA -0.258 4.092 4.350 0.000 0.000 0.193 473 E C 1.892 178.377 176.600 -0.191 0.000 0.985 473 E CA 1.312 57.623 56.400 -0.147 0.000 0.814 473 E CB -0.529 29.158 29.700 -0.021 0.000 0.752 473 E HN 0.673 nan 8.360 nan 0.000 0.466 474 Y N 0.493 120.621 120.300 -0.286 0.000 2.163 474 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 474 Y C 1.820 177.424 175.900 -0.494 0.000 1.136 474 Y CA 1.455 59.307 58.100 -0.414 0.000 1.147 474 Y CB -0.299 37.843 38.460 -0.530 0.000 0.987 474 Y HN -0.117 nan 8.280 nan 0.000 0.509 475 F N -0.037 119.706 119.950 -0.344 0.000 2.293 475 F HA 0.017 4.544 4.527 0.000 0.000 0.297 475 F C 2.500 177.992 175.800 -0.513 0.000 1.089 475 F CA 1.227 58.953 58.000 -0.457 0.000 1.377 475 F CB -0.688 38.219 39.000 -0.154 0.000 1.051 475 F HN -0.059 nan 8.300 nan 0.000 0.511 476 R N 1.108 121.358 120.500 -0.416 0.000 2.105 476 R HA -0.202 4.138 4.340 0.000 0.000 0.239 476 R C 2.079 178.164 176.300 -0.359 0.000 1.135 476 R CA 1.916 57.729 56.100 -0.478 0.000 0.967 476 R CB -0.691 29.145 30.300 -0.774 0.000 0.861 476 R HN 0.450 nan 8.270 nan 0.000 0.442 477 E N -0.349 119.608 120.200 -0.407 0.000 2.107 477 E HA -0.156 4.194 4.350 0.000 0.000 0.191 477 E C 1.264 177.582 176.600 -0.470 0.000 0.982 477 E CA 0.744 56.921 56.400 -0.371 0.000 0.809 477 E CB 0.108 29.598 29.700 -0.350 0.000 0.756 477 E HN 0.081 nan 8.360 nan 0.000 0.459 478 K N 0.611 120.562 120.400 -0.747 0.000 2.009 478 K HA -0.132 4.189 4.320 0.000 0.000 0.210 478 K C 2.341 178.495 176.600 -0.743 0.000 1.049 478 K CA 1.556 57.157 56.287 -1.144 0.000 0.929 478 K CB -0.964 30.302 32.500 -2.056 0.000 0.714 478 K HN 0.309 nan 8.250 nan 0.000 0.440 479 V N -1.528 118.131 119.914 -0.425 0.000 2.867 479 V HA -0.023 4.097 4.120 0.000 0.000 0.260 479 V C 2.019 178.121 176.094 0.013 0.000 1.099 479 V CA 2.027 64.346 62.300 0.032 0.000 1.122 479 V CB -1.235 30.647 31.823 0.099 0.000 0.708 479 V HN 0.226 nan 8.190 nan 0.000 0.490 480 G N -0.319 108.422 108.800 -0.097 0.000 2.572 480 G HA2 -0.014 3.946 3.960 0.000 0.000 0.216 480 G HA3 -0.014 3.946 3.960 0.000 0.000 0.216 480 G C 0.586 175.469 174.900 -0.028 0.000 1.133 480 G CA -0.114 44.951 45.100 -0.059 0.000 0.791 480 G HN 0.631 nan 8.290 nan 0.000 0.538 481 E N 0.217 120.394 120.200 -0.038 0.000 2.415 481 E HA 0.187 4.538 4.350 0.000 0.000 0.263 481 E C 1.203 177.850 176.600 0.079 0.000 0.995 481 E CA -0.526 55.880 56.400 0.009 0.000 0.915 481 E CB 1.804 31.509 29.700 0.008 0.000 0.951 481 E HN 0.022 nan 8.360 nan 0.000 0.449 482 V N 2.582 122.532 119.914 0.060 0.000 2.488 482 V HA -0.147 3.973 4.120 0.000 0.000 0.246 482 V C 0.998 177.147 176.094 0.093 0.000 1.046 482 V CA 1.315 63.658 62.300 0.071 0.000 1.053 482 V CB -0.304 31.545 31.823 0.043 0.000 0.679 482 V HN 0.681 nan 8.190 nan 0.000 0.458 483 E N 1.499 121.750 120.200 0.086 0.000 3.037 483 E HA 0.284 4.635 4.350 0.000 0.000 0.220 483 E C -2.422 174.249 176.600 0.118 0.000 1.142 483 E CA -1.637 54.814 56.400 0.085 0.000 0.888 483 E CB 1.038 30.763 29.700 0.043 0.000 1.329 483 E HN 0.412 nan 8.360 nan 0.000 0.409 484 P HA 0.015 nan 4.420 nan 0.000 0.272 484 P C -0.447 176.957 177.300 0.172 0.000 1.240 484 P CA -0.198 63.076 63.100 0.289 0.000 0.791 484 P CB 0.712 32.691 31.700 0.465 0.000 0.978 485 E N 0.375 120.687 120.200 0.187 0.000 2.217 485 E HA 0.231 4.581 4.350 0.000 0.000 0.279 485 E C -0.702 175.897 176.600 -0.002 0.000 1.068 485 E CA -0.487 55.964 56.400 0.084 0.000 0.882 485 E CB 0.517 30.282 29.700 0.109 0.000 1.039 485 E HN 0.105 nan 8.360 nan 0.000 0.418 486 V N 4.702 124.585 119.914 -0.052 0.000 2.567 486 V HA 0.130 4.250 4.120 0.000 0.000 0.289 486 V C 0.059 176.055 176.094 -0.162 0.000 1.049 486 V CA -0.231 61.996 62.300 -0.122 0.000 0.969 486 V CB 1.524 33.253 31.823 -0.156 0.000 0.995 486 V HN 0.703 nan 8.190 nan 0.000 0.471 487 Q N 3.411 123.046 119.800 -0.274 0.000 2.333 487 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 487 Q C -0.336 175.454 176.000 -0.350 0.000 1.007 487 Q CA -0.555 55.068 55.803 -0.300 0.000 0.810 487 Q CB 1.518 30.050 28.738 -0.343 0.000 1.264 487 Q HN 0.840 nan 8.270 nan 0.000 0.452 488 E N 5.186 125.261 120.200 -0.208 0.000 2.324 488 E HA 0.105 4.456 4.350 0.000 0.000 0.271 488 E C -0.632 175.882 176.600 -0.143 0.000 1.028 488 E CA -0.176 56.129 56.400 -0.158 0.000 0.890 488 E CB 0.659 30.298 29.700 -0.102 0.000 1.004 488 E HN 0.628 nan 8.360 nan 0.000 0.431 489 M N 4.429 123.963 119.600 -0.111 0.000 2.243 489 M HA 0.047 4.528 4.480 0.000 0.000 0.341 489 M C 0.944 177.230 176.300 -0.024 0.000 1.130 489 M CA -0.411 54.868 55.300 -0.035 0.000 1.162 489 M CB 0.551 33.173 32.600 0.036 0.000 1.497 489 M HN 0.623 nan 8.290 nan 0.000 0.456 490 I N 2.147 122.715 120.570 -0.003 0.000 2.202 490 I HA -0.089 4.081 4.170 0.000 0.000 0.242 490 I C 0.676 176.785 176.117 -0.014 0.000 1.091 490 I CA 1.132 62.427 61.300 -0.008 0.000 1.368 490 I CB 0.037 38.038 38.000 0.002 0.000 1.058 490 I HN 0.394 nan 8.210 nan 0.000 0.410 491 V N 3.625 123.534 119.914 -0.008 0.000 2.293 491 V HA 0.304 4.424 4.120 0.000 0.000 0.275 491 V C -2.070 174.002 176.094 -0.037 0.000 1.021 491 V CA -1.658 60.627 62.300 -0.025 0.000 0.815 491 V CB 0.426 32.237 31.823 -0.021 0.000 1.025 491 V HN 0.117 nan 8.190 nan 0.000 0.448 492 P HA 0.216 nan 4.420 nan 0.000 0.269 492 P C -0.754 176.459 177.300 -0.146 0.000 1.217 492 P CA -0.085 62.964 63.100 -0.086 0.000 0.783 492 P CB 1.187 32.819 31.700 -0.113 0.000 0.898 493 L N 0.774 121.879 121.223 -0.196 0.000 2.334 493 L HA 0.512 4.852 4.340 0.000 0.000 0.273 493 L C 0.497 177.024 176.870 -0.572 0.000 1.013 493 L CA -0.451 54.152 54.840 -0.395 0.000 0.816 493 L CB 1.776 43.570 42.059 -0.441 0.000 1.278 493 L HN 0.285 nan 8.230 nan 0.000 0.431 494 T N 1.377 115.502 114.554 -0.715 0.000 2.824 494 T HA 0.668 5.018 4.350 0.000 0.000 0.282 494 T C -0.930 173.255 174.700 -0.860 0.000 0.993 494 T CA -0.369 61.339 62.100 -0.654 0.000 0.967 494 T CB 1.017 69.634 68.868 -0.419 0.000 0.960 494 T HN 0.090 nan 8.240 nan 0.000 0.441 495 F N 2.024 121.823 119.950 -0.251 0.000 2.540 495 F HA 0.463 4.990 4.527 0.000 0.000 0.317 495 F C 0.489 176.007 175.800 -0.470 0.000 1.104 495 F CA -0.995 56.829 58.000 -0.293 0.000 0.913 495 F CB 1.587 40.575 39.000 -0.020 0.000 1.170 495 F HN 0.496 nan 8.300 nan 0.000 0.450 496 H N 2.769 121.791 119.070 -0.081 0.000 2.547 496 H HA 0.426 4.982 4.556 0.000 0.000 0.342 496 H C -1.387 173.772 175.328 -0.282 0.000 1.048 496 H CA -0.638 55.378 56.048 -0.053 0.000 1.204 496 H CB 1.802 31.562 29.762 -0.003 0.000 1.493 496 H HN 0.573 nan 8.280 nan 0.000 0.511 497 Y N 0.148 120.619 120.300 0.285 0.000 2.570 497 Y HA 0.178 4.728 4.550 0.000 0.000 0.345 497 Y C 0.879 176.873 175.900 0.156 0.000 1.014 497 Y CA -0.853 57.365 58.100 0.198 0.000 1.063 497 Y CB 1.619 40.195 38.460 0.194 0.000 1.272 497 Y HN 0.606 nan 8.280 nan 0.000 0.477 498 S N -0.739 115.128 115.700 0.279 0.000 2.587 498 S HA 0.021 4.491 4.470 0.000 0.000 0.260 498 S C 0.936 175.639 174.600 0.172 0.000 1.353 498 S CA 0.105 58.412 58.200 0.177 0.000 0.995 498 S CB 0.758 64.037 63.200 0.131 0.000 0.912 498 S HN 0.753 nan 8.310 nan 0.000 0.568 499 T N 2.042 116.667 114.554 0.120 0.000 2.684 499 T HA -0.114 4.236 4.350 0.000 0.000 0.267 499 T C 1.603 176.361 174.700 0.096 0.000 1.036 499 T CA 1.915 64.076 62.100 0.102 0.000 1.148 499 T CB -0.684 68.226 68.868 0.071 0.000 0.863 499 T HN 0.652 nan 8.240 nan 0.000 0.436 500 N N 0.752 119.502 118.700 0.083 0.000 2.331 500 N HA -0.000 4.740 4.740 0.000 0.000 0.180 500 N C 1.880 177.429 175.510 0.065 0.000 1.019 500 N CA 0.684 53.773 53.050 0.066 0.000 0.881 500 N CB -0.180 38.338 38.487 0.053 0.000 0.972 500 N HN 0.555 nan 8.380 nan 0.000 0.435 501 E N 0.829 121.081 120.200 0.087 0.000 2.028 501 E HA -0.058 4.292 4.350 0.000 0.000 0.191 501 E C 1.960 178.568 176.600 0.013 0.000 0.988 501 E CA 1.142 57.575 56.400 0.055 0.000 0.799 501 E CB -0.127 29.658 29.700 0.142 0.000 0.755 501 E HN 0.318 nan 8.360 nan 0.000 0.447 502 A N 1.324 124.214 122.820 0.117 0.000 1.948 502 A HA -0.215 4.105 4.320 0.000 0.000 0.220 502 A C 2.202 179.859 177.584 0.121 0.000 1.177 502 A CA 1.269 53.414 52.037 0.180 0.000 0.636 502 A CB -0.777 18.392 19.000 0.282 0.000 0.815 502 A HN 0.148 nan 8.150 nan 0.000 0.449 503 L N -0.719 120.558 121.223 0.090 0.000 2.012 503 L HA -0.214 4.126 4.340 0.000 0.000 0.210 503 L C 2.530 179.432 176.870 0.053 0.000 1.073 503 L CA 1.584 56.465 54.840 0.069 0.000 0.748 503 L CB -0.625 41.468 42.059 0.056 0.000 0.891 503 L HN 0.396 nan 8.230 nan 0.000 0.431 504 I N -0.168 120.429 120.570 0.045 0.000 2.226 504 I HA -0.317 3.853 4.170 0.000 0.000 0.245 504 I C 2.473 178.652 176.117 0.105 0.000 1.100 504 I CA 1.480 62.830 61.300 0.083 0.000 1.374 504 I CB -0.275 37.753 38.000 0.045 0.000 1.057 504 I HN 0.191 nan 8.210 nan 0.000 0.413 505 I N 0.619 121.167 120.570 -0.036 0.000 2.208 505 I HA -0.288 3.882 4.170 0.000 0.000 0.245 505 I C 2.551 178.641 176.117 -0.045 0.000 1.097 505 I CA 1.351 62.568 61.300 -0.138 0.000 1.363 505 I CB -0.282 37.465 38.000 -0.421 0.000 1.051 505 I HN 0.209 nan 8.210 nan 0.000 0.413 506 E N 0.864 121.080 120.200 0.027 0.000 2.204 506 E HA -0.221 4.130 4.350 0.000 0.000 0.195 506 E C 2.015 178.617 176.600 0.004 0.000 0.990 506 E CA 1.251 57.689 56.400 0.063 0.000 0.821 506 E CB -0.019 29.741 29.700 0.100 0.000 0.750 506 E HN 0.472 nan 8.360 nan 0.000 0.477 507 Q N -1.182 118.595 119.800 -0.040 0.000 2.451 507 Q HA -0.006 4.335 4.340 0.000 0.000 0.206 507 Q C 0.340 176.110 176.000 -0.384 0.000 0.947 507 Q CA 0.511 56.198 55.803 -0.194 0.000 0.937 507 Q CB 0.358 28.948 28.738 -0.247 0.000 1.025 507 Q HN 0.417 nan 8.270 nan 0.000 0.511 508 H N -0.828 118.218 119.070 -0.039 0.000 2.549 508 H HA 0.214 4.770 4.556 0.000 0.000 0.253 508 H C 0.825 176.125 175.328 -0.047 0.000 1.170 508 H CA -0.252 55.769 56.048 -0.045 0.000 0.943 508 H CB 0.763 30.484 29.762 -0.068 0.000 1.849 508 H HN -0.009 nan 8.280 nan 0.000 0.603 509 K N 0.678 121.100 120.400 0.036 0.000 2.057 509 K HA -0.093 4.227 4.320 0.000 0.000 0.207 509 K C 1.788 178.421 176.600 0.055 0.000 1.049 509 K CA 0.977 57.287 56.287 0.037 0.000 0.931 509 K CB 0.346 32.875 32.500 0.049 0.000 0.714 509 K HN 0.351 nan 8.250 nan 0.000 0.440 510 Q N 0.670 120.499 119.800 0.049 0.000 2.119 510 Q HA -0.117 4.224 4.340 0.000 0.000 0.201 510 Q C 1.975 178.014 176.000 0.064 0.000 0.972 510 Q CA 1.231 57.068 55.803 0.057 0.000 0.847 510 Q CB -0.129 28.633 28.738 0.040 0.000 0.903 510 Q HN 0.308 nan 8.270 nan 0.000 0.433 511 E N 0.720 120.963 120.200 0.071 0.000 2.051 511 E HA -0.092 4.258 4.350 0.000 0.000 0.192 511 E C 2.127 178.750 176.600 0.039 0.000 0.991 511 E CA 0.674 57.117 56.400 0.071 0.000 0.799 511 E CB -0.283 29.491 29.700 0.123 0.000 0.748 511 E HN 0.205 nan 8.360 nan 0.000 0.449 512 L N 0.779 122.015 121.223 0.021 0.000 2.083 512 L HA -0.209 4.131 4.340 0.000 0.000 0.209 512 L C 2.200 179.048 176.870 -0.036 0.000 1.083 512 L CA 1.347 56.170 54.840 -0.029 0.000 0.752 512 L CB -0.325 41.696 42.059 -0.062 0.000 0.899 512 L HN 0.182 nan 8.230 nan 0.000 0.433 513 E N -0.427 119.791 120.200 0.031 0.000 2.150 513 E HA -0.195 4.155 4.350 0.000 0.000 0.193 513 E C 2.276 178.930 176.600 0.091 0.000 0.985 513 E CA 1.403 57.859 56.400 0.095 0.000 0.814 513 E CB -0.093 29.744 29.700 0.228 0.000 0.752 513 E HN 0.537 nan 8.360 nan 0.000 0.466 514 S N 0.812 116.562 115.700 0.083 0.000 2.419 514 S HA -0.104 4.366 4.470 0.000 0.000 0.233 514 S C 1.972 176.636 174.600 0.108 0.000 1.016 514 S CA 1.111 59.370 58.200 0.098 0.000 0.974 514 S CB -0.269 62.976 63.200 0.075 0.000 0.786 514 S HN 0.208 nan 8.310 nan 0.000 0.492 515 V N -2.652 117.304 119.914 0.069 0.000 3.271 515 V HA 0.736 4.857 4.120 0.000 0.000 0.327 515 V C 1.258 177.431 176.094 0.132 0.000 1.389 515 V CA -0.059 62.317 62.300 0.126 0.000 1.156 515 V CB -0.862 31.002 31.823 0.069 0.000 1.103 515 V HN 0.770 nan 8.190 nan 0.000 0.453 516 G N 0.107 108.837 108.800 -0.118 0.000 2.132 516 G HA2 -0.194 3.766 3.960 0.000 0.000 0.234 516 G HA3 -0.194 3.766 3.960 0.000 0.000 0.234 516 G C -0.020 174.302 174.900 -0.964 0.000 0.989 516 G CA -0.007 44.728 45.100 -0.607 0.000 0.676 516 G HN 0.899 nan 8.290 nan 0.000 0.522 517 V N 1.482 121.036 119.914 -0.599 0.000 2.334 517 V HA 0.541 4.661 4.120 0.000 0.000 0.267 517 V C -0.112 175.761 176.094 -0.369 0.000 1.040 517 V CA -0.493 61.565 62.300 -0.402 0.000 0.866 517 V CB 0.350 32.078 31.823 -0.157 0.000 1.019 517 V HN 0.230 nan 8.190 nan 0.000 0.468 518 F N 5.296 125.259 119.950 0.022 0.000 2.395 518 F HA 0.463 4.990 4.527 0.000 0.000 0.347 518 F C 0.277 176.114 175.800 0.062 0.000 1.157 518 F CA -0.912 57.102 58.000 0.023 0.000 1.272 518 F CB 0.167 39.162 39.000 -0.009 0.000 1.607 518 F HN 0.239 nan 8.300 nan 0.000 0.571 519 L N 2.704 124.042 121.223 0.192 0.000 2.319 519 L HA 0.281 4.622 4.340 0.000 0.000 0.280 519 L C 0.150 177.187 176.870 0.279 0.000 1.099 519 L CA -0.009 54.950 54.840 0.199 0.000 0.828 519 L CB 0.801 42.861 42.059 0.001 0.000 1.150 519 L HN 0.454 nan 8.230 nan 0.000 0.442 520 E N 1.735 122.128 120.200 0.323 0.000 2.171 520 E HA 0.226 4.576 4.350 0.000 0.000 0.271 520 E C -0.528 176.277 176.600 0.342 0.000 0.916 520 E CA -0.618 55.953 56.400 0.284 0.000 0.774 520 E CB 1.666 31.474 29.700 0.180 0.000 1.128 520 E HN 0.597 nan 8.360 nan 0.000 0.403 521 S N 2.145 117.990 115.700 0.242 0.000 2.537 521 S HA 0.106 4.577 4.470 0.000 0.000 0.286 521 S C -0.332 174.320 174.600 0.088 0.000 1.299 521 S CA -0.343 57.859 58.200 0.002 0.000 1.067 521 S CB 0.172 63.356 63.200 -0.027 0.000 0.864 521 S HN 0.513 nan 8.310 nan 0.000 0.494 522 F N 3.080 122.919 119.950 -0.186 0.000 2.646 522 F HA 0.554 5.081 4.527 0.000 0.000 0.336 522 F C 0.680 176.425 175.800 -0.093 0.000 1.437 522 F CA 0.694 58.640 58.000 -0.090 0.000 1.142 522 F CB 0.280 39.252 39.000 -0.046 0.000 1.530 522 F HN 1.304 nan 8.300 nan 0.000 0.591 523 G N 1.441 110.084 108.800 -0.262 0.000 2.685 523 G HA2 -0.026 3.934 3.960 0.000 0.000 0.387 523 G HA3 -0.026 3.934 3.960 0.000 0.000 0.387 523 G C -0.574 174.240 174.900 -0.143 0.000 1.324 523 G CA -0.574 44.393 45.100 -0.221 0.000 0.878 523 G HN 1.178 nan 8.290 nan 0.000 0.527 524 S N -0.558 115.092 115.700 -0.083 0.000 2.505 524 S HA 0.504 4.975 4.470 0.000 0.000 0.276 524 S C 0.866 175.472 174.600 0.010 0.000 1.274 524 S CA 0.687 58.862 58.200 -0.042 0.000 1.053 524 S CB 0.578 63.769 63.200 -0.015 0.000 0.919 524 S HN 1.799 nan 8.310 nan 0.000 0.490 525 N N 0.572 119.288 118.700 0.026 0.000 2.828 525 N HA -0.167 4.573 4.740 0.000 0.000 0.248 525 N C -0.787 174.867 175.510 0.239 0.000 1.044 525 N CA 1.018 54.166 53.050 0.162 0.000 0.851 525 N CB -1.253 37.339 38.487 0.175 0.000 1.136 525 N HN 0.590 nan 8.380 nan 0.000 0.572 526 S N -0.814 114.914 115.700 0.048 0.000 2.542 526 S HA 0.744 5.214 4.470 0.000 0.000 0.293 526 S C -1.107 173.418 174.600 -0.126 0.000 1.089 526 S CA -0.528 57.748 58.200 0.126 0.000 0.961 526 S CB 1.617 64.953 63.200 0.226 0.000 1.062 526 S HN 0.249 nan 8.310 nan 0.000 0.483 527 Y N 0.855 121.301 120.300 0.244 0.000 2.609 527 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 527 Y C -0.081 175.889 175.900 0.117 0.000 1.058 527 Y CA -1.195 57.052 58.100 0.246 0.000 1.055 527 Y CB 1.256 39.896 38.460 0.299 0.000 1.292 527 Y HN 0.645 nan 8.280 nan 0.000 0.476 528 I N -1.128 119.580 120.570 0.230 0.000 2.892 528 I HA 0.912 5.082 4.170 0.000 0.000 0.306 528 I C -1.620 174.566 176.117 0.114 0.000 1.078 528 I CA -1.283 60.014 61.300 -0.005 0.000 1.032 528 I CB 2.273 40.117 38.000 -0.259 0.000 1.229 528 I HN 0.269 nan 8.210 nan 0.000 0.435 529 V N 4.417 124.361 119.914 0.051 0.000 2.482 529 V HA 0.478 4.598 4.120 0.000 0.000 0.295 529 V C 0.465 176.591 176.094 0.053 0.000 1.026 529 V CA -0.432 61.944 62.300 0.128 0.000 0.856 529 V CB 1.500 33.467 31.823 0.241 0.000 1.001 529 V HN 0.812 nan 8.190 nan 0.000 0.424 530 R N 2.022 122.556 120.500 0.056 0.000 2.365 530 R HA 0.349 4.690 4.340 0.000 0.000 0.223 530 R C 0.313 176.614 176.300 0.001 0.000 0.899 530 R CA 0.394 56.497 56.100 0.005 0.000 1.059 530 R CB 0.763 31.051 30.300 -0.021 0.000 1.086 530 R HN 0.824 nan 8.270 nan 0.000 0.522 531 C N -0.964 118.367 119.300 0.052 0.000 3.321 531 C HA 0.621 5.081 4.460 0.000 0.000 0.329 531 C C -1.059 173.986 174.990 0.093 0.000 1.394 531 C CA -1.057 57.946 59.018 -0.026 0.000 1.291 531 C CB 1.883 29.575 27.740 -0.080 0.000 1.606 531 C HN 0.491 nan 8.230 nan 0.000 0.463 532 H N -2.205 116.833 119.070 -0.054 0.000 3.014 532 H HA 0.620 5.176 4.556 0.000 0.000 0.337 532 H C -3.507 171.523 175.328 -0.496 0.000 1.320 532 H CA -1.538 54.296 56.048 -0.357 0.000 1.128 532 H CB 0.721 30.153 29.762 -0.550 0.000 1.862 532 H HN 0.417 nan 8.280 nan 0.000 0.536 533 P HA 0.036 nan 4.420 nan 0.000 0.265 533 P C 0.757 177.704 177.300 -0.588 0.000 1.193 533 P CA 0.779 63.385 63.100 -0.823 0.000 0.765 533 P CB 0.581 31.303 31.700 -1.629 0.000 0.823 534 A N 4.717 127.352 122.820 -0.308 0.000 1.978 534 A HA -0.156 4.164 4.320 0.000 0.000 0.220 534 A C 1.594 179.251 177.584 0.122 0.000 1.170 534 A CA 1.304 53.316 52.037 -0.041 0.000 0.636 534 A CB -1.310 17.719 19.000 0.049 0.000 0.810 534 A HN 0.812 nan 8.150 nan 0.000 0.448 535 W N -2.638 118.817 121.300 0.257 0.000 3.047 535 W HA 0.244 4.904 4.660 0.000 0.000 0.250 535 W C -0.498 176.334 176.519 0.522 0.000 1.314 535 W CA -0.858 56.695 57.345 0.348 0.000 1.540 535 W CB -0.889 28.740 29.460 0.283 0.000 1.127 535 W HN 0.094 nan 8.180 nan 0.000 0.679 536 F N 3.540 123.497 119.950 0.012 0.000 2.635 536 F HA 0.077 4.604 4.527 0.000 0.000 0.379 536 F C -1.564 174.315 175.800 0.132 0.000 1.094 536 F CA -2.368 55.633 58.000 0.002 0.000 1.300 536 F CB -0.646 38.186 39.000 -0.281 0.000 1.035 536 F HN -0.380 nan 8.300 nan 0.000 0.581 537 P HA -0.078 nan 4.420 nan 0.000 0.256 537 P C -0.343 177.017 177.300 0.100 0.000 1.189 537 P CA 0.172 63.367 63.100 0.158 0.000 0.808 537 P CB 0.110 31.819 31.700 0.014 0.000 0.793 538 K N 3.009 123.489 120.400 0.135 0.000 2.491 538 K HA 0.078 4.398 4.320 0.000 0.000 0.279 538 K C 1.606 178.242 176.600 0.059 0.000 1.026 538 K CA 1.342 57.691 56.287 0.102 0.000 1.070 538 K CB -0.419 32.146 32.500 0.110 0.000 0.887 538 K HN 0.816 nan 8.250 nan 0.000 0.481 539 G N 2.944 111.770 108.800 0.042 0.000 2.176 539 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 539 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 539 G C 0.389 175.292 174.900 0.005 0.000 0.979 539 G CA 0.313 45.429 45.100 0.027 0.000 0.641 539 G HN 0.677 nan 8.290 nan 0.000 0.530 540 E N -0.364 119.827 120.200 -0.015 0.000 2.714 540 E HA 0.217 4.567 4.350 0.000 0.000 0.219 540 E C 1.411 177.964 176.600 -0.079 0.000 0.979 540 E CA 0.173 56.548 56.400 -0.042 0.000 1.092 540 E CB 0.367 30.035 29.700 -0.052 0.000 1.049 540 E HN 0.504 nan 8.360 nan 0.000 0.487 541 E N 1.896 122.043 120.200 -0.088 0.000 2.031 541 E HA -0.187 4.163 4.350 0.000 0.000 0.193 541 E C 2.139 178.719 176.600 -0.034 0.000 0.994 541 E CA 1.576 57.906 56.400 -0.117 0.000 0.800 541 E CB -0.221 29.249 29.700 -0.383 0.000 0.752 541 E HN 0.254 nan 8.360 nan 0.000 0.447 542 A N 1.239 124.064 122.820 0.009 0.000 1.892 542 A HA -0.324 3.996 4.320 0.000 0.000 0.218 542 A C 2.025 179.657 177.584 0.080 0.000 1.188 542 A CA 2.080 54.174 52.037 0.094 0.000 0.631 542 A CB -0.629 18.423 19.000 0.086 0.000 0.822 542 A HN 0.269 nan 8.150 nan 0.000 0.447 543 E N -0.935 119.274 120.200 0.016 0.000 2.072 543 E HA -0.149 4.201 4.350 0.000 0.000 0.191 543 E C 1.972 178.533 176.600 -0.065 0.000 0.985 543 E CA 1.083 57.475 56.400 -0.013 0.000 0.801 543 E CB -0.283 29.402 29.700 -0.026 0.000 0.750 543 E HN 0.487 nan 8.360 nan 0.000 0.452 544 L N 1.356 122.512 121.223 -0.113 0.000 2.042 544 L HA -0.170 4.171 4.340 0.000 0.000 0.210 544 L C 2.034 178.803 176.870 -0.169 0.000 1.076 544 L CA 1.517 56.238 54.840 -0.199 0.000 0.749 544 L CB -0.234 41.605 42.059 -0.368 0.000 0.893 544 L HN 0.118 nan 8.230 nan 0.000 0.432 545 I N -0.722 119.795 120.570 -0.089 0.000 2.142 545 I HA -0.298 3.872 4.170 0.000 0.000 0.240 545 I C 2.444 178.451 176.117 -0.183 0.000 1.078 545 I CA 1.513 62.772 61.300 -0.068 0.000 1.343 545 I CB -0.382 37.652 38.000 0.057 0.000 1.046 545 I HN 0.322 nan 8.210 nan 0.000 0.405 546 E N 0.452 120.532 120.200 -0.200 0.000 2.097 546 E HA -0.310 4.040 4.350 0.000 0.000 0.196 546 E C 2.109 178.612 176.600 -0.161 0.000 1.000 546 E CA 1.590 57.835 56.400 -0.259 0.000 0.804 546 E CB -0.099 29.520 29.700 -0.136 0.000 0.740 546 E HN 0.439 nan 8.360 nan 0.000 0.454 547 E N 0.447 120.573 120.200 -0.123 0.000 2.110 547 E HA -0.188 4.162 4.350 0.000 0.000 0.193 547 E C 2.045 178.574 176.600 -0.118 0.000 0.988 547 E CA 0.774 57.111 56.400 -0.105 0.000 0.804 547 E CB 0.024 29.665 29.700 -0.099 0.000 0.745 547 E HN 0.244 nan 8.360 nan 0.000 0.458 548 I N 0.646 121.132 120.570 -0.141 0.000 2.202 548 I HA -0.262 3.908 4.170 0.000 0.000 0.242 548 I C 2.343 178.368 176.117 -0.153 0.000 1.091 548 I CA 0.853 62.070 61.300 -0.138 0.000 1.368 548 I CB -0.162 37.756 38.000 -0.136 0.000 1.058 548 I HN 0.174 nan 8.210 nan 0.000 0.410 549 I N 0.304 120.764 120.570 -0.184 0.000 2.208 549 I HA -0.331 3.839 4.170 0.000 0.000 0.245 549 I C 2.652 178.655 176.117 -0.191 0.000 1.097 549 I CA 1.293 62.457 61.300 -0.226 0.000 1.363 549 I CB -0.351 37.473 38.000 -0.294 0.000 1.051 549 I HN 0.279 nan 8.210 nan 0.000 0.413 550 Q N 0.972 120.693 119.800 -0.132 0.000 2.135 550 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 550 Q C 2.051 177.994 176.000 -0.095 0.000 0.981 550 Q CA 1.846 57.599 55.803 -0.083 0.000 0.856 550 Q CB -0.298 28.410 28.738 -0.050 0.000 0.902 550 Q HN 0.430 nan 8.270 nan 0.000 0.425 551 Q N -0.964 118.773 119.800 -0.106 0.000 2.170 551 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 551 Q C 1.688 177.606 176.000 -0.136 0.000 0.976 551 Q CA 1.592 57.335 55.803 -0.101 0.000 0.858 551 Q CB -0.105 28.577 28.738 -0.093 0.000 0.907 551 Q HN 0.327 nan 8.270 nan 0.000 0.433 552 V N 0.115 119.919 119.914 -0.184 0.000 2.323 552 V HA -0.200 3.920 4.120 0.000 0.000 0.244 552 V C 2.257 178.207 176.094 -0.240 0.000 1.041 552 V CA 1.497 63.632 62.300 -0.276 0.000 1.025 552 V CB -0.592 31.030 31.823 -0.335 0.000 0.656 552 V HN 0.359 nan 8.190 nan 0.000 0.451 553 L N 0.043 121.158 121.223 -0.181 0.000 2.012 553 L HA -0.217 4.123 4.340 0.000 0.000 0.210 553 L C 2.388 179.210 176.870 -0.079 0.000 1.073 553 L CA 1.739 56.507 54.840 -0.120 0.000 0.748 553 L CB -0.825 41.178 42.059 -0.093 0.000 0.891 553 L HN 0.335 nan 8.230 nan 0.000 0.431 554 D N -0.558 119.797 120.400 -0.073 0.000 2.178 554 D HA -0.127 4.514 4.640 0.000 0.000 0.201 554 D C 2.351 178.620 176.300 -0.053 0.000 0.980 554 D CA 1.183 55.154 54.000 -0.049 0.000 0.842 554 D CB -0.006 40.769 40.800 -0.043 0.000 0.948 554 D HN 0.161 nan 8.370 nan 0.000 0.472 555 S N -0.240 115.411 115.700 -0.082 0.000 2.470 555 S HA -0.038 4.432 4.470 0.000 0.000 0.225 555 S C 1.151 175.715 174.600 -0.060 0.000 1.006 555 S CA 0.277 58.432 58.200 -0.075 0.000 0.934 555 S CB 0.417 63.554 63.200 -0.104 0.000 0.778 555 S HN 0.109 nan 8.310 nan 0.000 0.517 556 K N -0.329 120.029 120.400 -0.071 0.000 4.770 556 K HA -0.172 4.148 4.320 0.000 0.000 0.417 556 K C -0.376 176.258 176.600 0.056 0.000 0.474 556 K CA 1.723 58.002 56.287 -0.012 0.000 1.797 556 K CB -1.292 31.215 32.500 0.012 0.000 1.001 556 K HN 0.385 nan 8.250 nan 0.000 0.567 557 N N -0.003 118.714 118.700 0.029 0.000 2.336 557 N HA 0.613 5.353 4.740 0.000 0.000 0.290 557 N C -1.317 174.220 175.510 0.045 0.000 1.058 557 N CA -0.378 52.752 53.050 0.134 0.000 0.865 557 N CB 2.208 40.767 38.487 0.120 0.000 1.581 557 N HN 0.312 nan 8.380 nan 0.000 0.480 558 I N 0.931 121.564 120.570 0.105 0.000 2.785 558 I HA 0.255 4.425 4.170 0.000 0.000 0.293 558 I C -1.505 174.676 176.117 0.106 0.000 1.446 558 I CA -0.726 60.590 61.300 0.027 0.000 1.028 558 I CB 1.897 39.844 38.000 -0.089 0.000 1.349 558 I HN 0.458 nan 8.210 nan 0.000 0.438 559 D N 6.285 126.727 120.400 0.069 0.000 2.387 559 D HA 0.349 4.989 4.640 0.000 0.000 0.255 559 D C 1.128 177.458 176.300 0.050 0.000 1.081 559 D CA -0.529 53.513 54.000 0.071 0.000 0.994 559 D CB 1.243 42.072 40.800 0.048 0.000 1.127 559 D HN 0.526 nan 8.370 nan 0.000 0.513 560 I N -0.764 119.835 120.570 0.049 0.000 2.208 560 I HA -0.288 3.882 4.170 0.000 0.000 0.245 560 I C 2.274 178.409 176.117 0.029 0.000 1.097 560 I CA 1.379 62.703 61.300 0.040 0.000 1.363 560 I CB -0.383 37.641 38.000 0.040 0.000 1.051 560 I HN 0.407 nan 8.210 nan 0.000 0.413 561 K N 1.824 122.240 120.400 0.027 0.000 2.020 561 K HA -0.268 4.053 4.320 0.000 0.000 0.212 561 K C 2.105 178.719 176.600 0.023 0.000 1.050 561 K CA 1.994 58.295 56.287 0.023 0.000 0.929 561 K CB -0.254 32.258 32.500 0.021 0.000 0.714 561 K HN 0.128 nan 8.250 nan 0.000 0.443 562 K N -0.559 119.853 120.400 0.019 0.000 2.116 562 K HA -0.045 4.275 4.320 0.000 0.000 0.203 562 K C 2.015 178.620 176.600 0.008 0.000 1.052 562 K CA 0.875 57.170 56.287 0.014 0.000 0.952 562 K CB -0.149 32.356 32.500 0.007 0.000 0.729 562 K HN 0.156 nan 8.250 nan 0.000 0.446 563 L N 1.661 122.885 121.223 0.003 0.000 2.083 563 L HA -0.094 4.246 4.340 0.000 0.000 0.209 563 L C 2.036 178.908 176.870 0.004 0.000 1.083 563 L CA 1.577 56.411 54.840 -0.010 0.000 0.752 563 L CB -0.314 41.734 42.059 -0.017 0.000 0.899 563 L HN 0.092 nan 8.230 nan 0.000 0.433 564 R N -0.782 119.729 120.500 0.018 0.000 2.096 564 R HA -0.147 4.194 4.340 0.000 0.000 0.235 564 R C 2.247 178.567 176.300 0.034 0.000 1.127 564 R CA 1.274 57.388 56.100 0.023 0.000 0.968 564 R CB -0.324 29.987 30.300 0.017 0.000 0.861 564 R HN 0.425 nan 8.270 nan 0.000 0.440 565 E N 0.700 120.932 120.200 0.054 0.000 2.072 565 E HA -0.184 4.166 4.350 0.000 0.000 0.191 565 E C 1.637 178.300 176.600 0.105 0.000 0.985 565 E CA 1.133 57.603 56.400 0.118 0.000 0.801 565 E CB 0.260 30.015 29.700 0.090 0.000 0.750 565 E HN 0.295 nan 8.360 nan 0.000 0.452 566 E N 0.221 120.443 120.200 0.036 0.000 2.072 566 E HA -0.116 4.234 4.350 0.000 0.000 0.190 566 E C 1.995 178.593 176.600 -0.004 0.000 0.982 566 E CA 0.904 57.309 56.400 0.007 0.000 0.803 566 E CB -0.268 29.422 29.700 -0.018 0.000 0.755 566 E HN 0.244 nan 8.360 nan 0.000 0.453 567 A N 1.724 124.534 122.820 -0.016 0.000 1.930 567 A HA -0.034 4.286 4.320 0.000 0.000 0.217 567 A C 2.434 179.980 177.584 -0.065 0.000 1.175 567 A CA 1.834 53.836 52.037 -0.057 0.000 0.627 567 A CB -0.511 18.464 19.000 -0.042 0.000 0.815 567 A HN 0.256 nan 8.150 nan 0.000 0.443 568 A N -0.110 122.714 122.820 0.008 0.000 1.933 568 A HA -0.059 4.261 4.320 0.000 0.000 0.218 568 A C 2.103 179.762 177.584 0.125 0.000 1.175 568 A CA 1.461 53.514 52.037 0.027 0.000 0.628 568 A CB -0.546 18.419 19.000 -0.059 0.000 0.814 568 A HN 0.504 nan 8.150 nan 0.000 0.444 569 I N -0.784 119.885 120.570 0.165 0.000 2.202 569 I HA -0.292 3.878 4.170 0.000 0.000 0.242 569 I C 2.668 178.795 176.117 0.017 0.000 1.091 569 I CA 1.540 62.903 61.300 0.104 0.000 1.368 569 I CB -0.345 37.638 38.000 -0.028 0.000 1.058 569 I HN 0.338 nan 8.210 nan 0.000 0.410 570 M N -0.330 119.243 119.600 -0.044 0.000 2.149 570 M HA -0.252 4.228 4.480 0.000 0.000 0.261 570 M C 2.356 178.545 176.300 -0.185 0.000 1.064 570 M CA 1.928 57.172 55.300 -0.094 0.000 1.102 570 M CB -0.385 32.140 32.600 -0.126 0.000 1.369 570 M HN 0.240 nan 8.290 nan 0.000 0.408 571 M N -0.359 119.046 119.600 -0.324 0.000 2.200 571 M HA -0.108 4.373 4.480 0.000 0.000 0.265 571 M C 2.241 178.257 176.300 -0.474 0.000 1.066 571 M CA 1.665 56.572 55.300 -0.656 0.000 1.127 571 M CB -0.469 31.358 32.600 -1.289 0.000 1.379 571 M HN 0.342 nan 8.290 nan 0.000 0.420 572 S N -1.082 114.542 115.700 -0.127 0.000 2.607 572 S HA -0.033 4.437 4.470 0.000 0.000 0.224 572 S C 1.587 176.240 174.600 0.088 0.000 0.969 572 S CA 0.293 58.599 58.200 0.177 0.000 0.927 572 S CB -0.691 62.688 63.200 0.298 0.000 0.772 572 S HN 0.510 nan 8.310 nan 0.000 0.533 573 C N 0.967 120.281 119.300 0.023 0.000 2.865 573 C HA 0.357 4.817 4.460 0.000 0.000 0.280 573 C C 1.401 176.406 174.990 0.025 0.000 1.255 573 C CA -0.600 58.441 59.018 0.039 0.000 1.705 573 C CB -0.439 27.335 27.740 0.057 0.000 2.080 573 C HN 0.435 nan 8.230 nan 0.000 0.591 581 R N 1.020 121.404 120.500 -0.193 0.000 2.404 581 R HA 0.355 4.695 4.340 0.000 0.000 0.291 581 R C -0.832 175.316 176.300 -0.253 0.000 1.025 581 R CA -0.104 55.890 56.100 -0.177 0.000 0.991 581 R CB 0.503 30.778 30.300 -0.042 0.000 1.053 581 R HN 0.015 nan 8.270 nan 0.000 0.479 582 H N 3.088 122.172 119.070 0.023 0.000 2.487 582 H HA 0.363 4.919 4.556 0.000 0.000 0.333 582 H C -0.576 174.766 175.328 0.023 0.000 1.114 582 H CA -0.363 55.701 56.048 0.027 0.000 1.310 582 H CB 1.246 31.026 29.762 0.030 0.000 1.462 582 H HN 0.305 nan 8.280 nan 0.000 0.516 583 L N 2.596 123.898 121.223 0.132 0.000 2.365 583 L HA 0.525 4.866 4.340 0.000 0.000 0.273 583 L C 0.121 177.035 176.870 0.073 0.000 1.000 583 L CA -0.998 53.889 54.840 0.078 0.000 0.819 583 L CB 1.952 44.039 42.059 0.047 0.000 1.284 583 L HN 0.494 nan 8.230 nan 0.000 0.418 584 R N 0.915 121.448 120.500 0.055 0.000 2.615 584 R HA 0.137 4.477 4.340 0.000 0.000 0.270 584 R C 0.572 176.897 176.300 0.041 0.000 1.081 584 R CA -0.694 55.432 56.100 0.045 0.000 1.154 584 R CB 0.411 30.732 30.300 0.034 0.000 1.063 584 R HN 0.480 nan 8.270 nan 0.000 0.519 585 N N 1.578 120.303 118.700 0.041 0.000 2.348 585 N HA -0.181 4.559 4.740 0.000 0.000 0.185 585 N C 0.951 176.483 175.510 0.036 0.000 1.019 585 N CA 1.464 54.539 53.050 0.042 0.000 0.880 585 N CB -0.145 38.369 38.487 0.046 0.000 0.965 585 N HN 0.610 nan 8.380 nan 0.000 0.437 586 D N 0.048 120.466 120.400 0.029 0.000 2.137 586 D HA -0.110 4.531 4.640 0.000 0.000 0.202 586 D C 1.158 177.467 176.300 0.014 0.000 0.970 586 D CA 0.731 54.744 54.000 0.022 0.000 0.837 586 D CB -0.451 40.360 40.800 0.018 0.000 0.981 586 D HN 0.293 nan 8.370 nan 0.000 0.475 587 E N 0.684 120.894 120.200 0.016 0.000 2.110 587 E HA -0.093 4.257 4.350 0.000 0.000 0.193 587 E C 2.521 179.126 176.600 0.007 0.000 0.988 587 E CA 0.589 56.995 56.400 0.010 0.000 0.804 587 E CB -0.036 29.674 29.700 0.017 0.000 0.745 587 E HN 0.413 nan 8.360 nan 0.000 0.458 588 I N 1.282 121.862 120.570 0.017 0.000 2.179 588 I HA -0.276 3.894 4.170 0.000 0.000 0.242 588 I C 2.672 178.789 176.117 -0.001 0.000 1.088 588 I CA 1.092 62.401 61.300 0.015 0.000 1.357 588 I CB -0.294 37.725 38.000 0.031 0.000 1.051 588 I HN 0.034 nan 8.210 nan 0.000 0.409 589 K N 1.465 121.866 120.400 0.002 0.000 2.032 589 K HA -0.240 4.080 4.320 0.000 0.000 0.209 589 K C 2.233 178.815 176.600 -0.030 0.000 1.048 589 K CA 1.779 58.057 56.287 -0.014 0.000 0.927 589 K CB -0.161 32.341 32.500 0.003 0.000 0.712 589 K HN 0.301 nan 8.250 nan 0.000 0.441 590 A N 1.603 124.410 122.820 -0.021 0.000 1.908 590 A HA -0.186 4.134 4.320 0.000 0.000 0.218 590 A C 2.159 179.719 177.584 -0.040 0.000 1.181 590 A CA 1.598 53.617 52.037 -0.030 0.000 0.627 590 A CB -0.652 18.334 19.000 -0.023 0.000 0.818 590 A HN 0.480 nan 8.150 nan 0.000 0.445 591 L N -0.527 120.675 121.223 -0.034 0.000 2.027 591 L HA -0.121 4.220 4.340 0.000 0.000 0.206 591 L C 2.427 179.266 176.870 -0.052 0.000 1.074 591 L CA 1.328 56.145 54.840 -0.039 0.000 0.745 591 L CB -0.241 41.803 42.059 -0.025 0.000 0.898 591 L HN 0.429 nan 8.230 nan 0.000 0.433 592 L N -0.383 120.807 121.223 -0.055 0.000 2.017 592 L HA -0.246 4.094 4.340 0.000 0.000 0.208 592 L C 2.330 179.140 176.870 -0.100 0.000 1.073 592 L CA 1.374 56.165 54.840 -0.081 0.000 0.745 592 L CB -0.950 41.054 42.059 -0.091 0.000 0.894 592 L HN 0.320 nan 8.230 nan 0.000 0.432 593 D N 0.192 120.538 120.400 -0.090 0.000 2.104 593 D HA -0.194 4.446 4.640 0.000 0.000 0.194 593 D C 1.803 178.052 176.300 -0.086 0.000 0.994 593 D CA 1.396 55.342 54.000 -0.090 0.000 0.830 593 D CB -0.302 40.455 40.800 -0.072 0.000 0.959 593 D HN 0.282 nan 8.370 nan 0.000 0.452 594 D N 0.069 120.424 120.400 -0.075 0.000 2.149 594 D HA -0.123 4.517 4.640 0.000 0.000 0.198 594 D C 2.128 178.377 176.300 -0.085 0.000 0.990 594 D CA 0.297 54.252 54.000 -0.074 0.000 0.839 594 D CB -0.329 40.431 40.800 -0.068 0.000 0.948 594 D HN 0.141 nan 8.370 nan 0.000 0.460 595 L N 0.721 121.888 121.223 -0.093 0.000 2.093 595 L HA -0.045 4.295 4.340 0.000 0.000 0.208 595 L C 2.169 178.947 176.870 -0.154 0.000 1.085 595 L CA 1.461 56.234 54.840 -0.112 0.000 0.755 595 L CB -0.248 41.747 42.059 -0.106 0.000 0.904 595 L HN -0.151 nan 8.230 nan 0.000 0.435 596 R N -1.186 119.223 120.500 -0.150 0.000 2.127 596 R HA -0.121 4.219 4.340 0.000 0.000 0.238 596 R C 1.855 178.067 176.300 -0.147 0.000 1.134 596 R CA 1.492 57.491 56.100 -0.168 0.000 0.975 596 R CB -0.124 30.090 30.300 -0.143 0.000 0.865 596 R HN 0.377 nan 8.270 nan 0.000 0.447 597 S N -0.191 115.440 115.700 -0.115 0.000 2.575 597 S HA 0.002 4.472 4.470 0.000 0.000 0.215 597 S C 0.263 174.810 174.600 -0.088 0.000 0.966 597 S CA 0.342 58.487 58.200 -0.092 0.000 0.911 597 S CB 0.398 63.554 63.200 -0.073 0.000 0.780 597 S HN 0.519 nan 8.310 nan 0.000 0.514 598 T N -0.375 114.117 114.554 -0.105 0.000 2.860 598 T HA 0.239 4.589 4.350 0.000 0.000 0.299 598 T C 1.222 175.870 174.700 -0.087 0.000 1.045 598 T CA -0.399 61.651 62.100 -0.084 0.000 1.071 598 T CB 1.033 69.855 68.868 -0.078 0.000 0.985 598 T HN -0.043 nan 8.240 nan 0.000 0.537 599 S N 0.592 116.263 115.700 -0.049 0.000 2.419 599 S HA -0.043 4.427 4.470 0.000 0.000 0.233 599 S C 0.636 175.210 174.600 -0.043 0.000 1.016 599 S CA 1.253 59.433 58.200 -0.034 0.000 0.974 599 S CB -0.337 62.859 63.200 -0.005 0.000 0.786 599 S HN 0.927 nan 8.310 nan 0.000 0.492 600 D N -0.494 119.867 120.400 -0.065 0.000 2.328 600 D HA 0.301 4.941 4.640 0.000 0.000 0.243 600 D C -2.654 173.539 176.300 -0.178 0.000 1.324 600 D CA -1.802 52.147 54.000 -0.085 0.000 0.966 600 D CB 1.310 42.105 40.800 -0.007 0.000 1.324 600 D HN -0.092 nan 8.370 nan 0.000 0.549 601 P HA 0.172 nan 4.420 nan 0.000 0.251 601 P C 0.644 177.660 177.300 -0.473 0.000 1.223 601 P CA 0.195 62.991 63.100 -0.505 0.000 0.796 601 P CB 0.072 31.336 31.700 -0.726 0.000 1.068 602 F N -1.373 118.578 119.950 0.001 0.000 2.717 602 F HA 0.223 4.750 4.527 0.000 0.000 0.295 602 F C 0.757 176.566 175.800 0.015 0.000 1.117 602 F CA 0.438 58.446 58.000 0.012 0.000 1.361 602 F CB -0.600 38.408 39.000 0.014 0.000 1.112 602 F HN -0.308 nan 8.300 nan 0.000 0.594 603 T N 1.103 115.736 114.554 0.132 0.000 2.886 603 T HA 0.420 4.770 4.350 0.000 0.000 0.292 603 T C -0.291 174.416 174.700 0.012 0.000 1.012 603 T CA -1.064 61.083 62.100 0.080 0.000 0.982 603 T CB 1.634 70.546 68.868 0.075 0.000 1.018 603 T HN 0.190 nan 8.240 nan 0.000 0.451 604 C N 2.267 121.573 119.300 0.011 0.000 2.560 604 C HA 0.500 4.961 4.460 0.000 0.000 0.334 604 C C -1.214 173.687 174.990 -0.148 0.000 1.404 604 C CA -1.628 57.368 59.018 -0.037 0.000 2.410 604 C CB -0.157 27.607 27.740 0.039 0.000 2.268 604 C HN 0.570 nan 8.230 nan 0.000 0.673 605 P HA -0.065 nan 4.420 nan 0.000 0.228 605 P C 0.862 177.856 177.300 -0.509 0.000 1.151 605 P CA 1.524 64.257 63.100 -0.611 0.000 0.770 605 P CB -0.312 30.840 31.700 -0.914 0.000 0.786 606 H N -2.304 116.691 119.070 -0.124 0.000 2.520 606 H HA 0.307 4.863 4.556 0.000 0.000 0.284 606 H C 1.564 176.867 175.328 -0.042 0.000 1.037 606 H CA 0.771 56.777 56.048 -0.070 0.000 1.168 606 H CB 0.086 29.825 29.762 -0.038 0.000 1.497 606 H HN 0.130 nan 8.280 nan 0.000 0.547 607 G N 1.706 110.522 108.800 0.027 0.000 2.205 607 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 607 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 607 G C 0.531 175.463 174.900 0.053 0.000 0.980 607 G CA 0.063 45.180 45.100 0.030 0.000 0.632 607 G HN 0.320 nan 8.290 nan 0.000 0.533 608 R N 1.225 121.771 120.500 0.076 0.000 2.490 608 R HA 0.506 4.846 4.340 0.000 0.000 0.278 608 R C -2.202 174.146 176.300 0.081 0.000 1.069 608 R CA -1.514 54.632 56.100 0.076 0.000 1.080 608 R CB 0.551 30.901 30.300 0.083 0.000 1.030 608 R HN 0.120 nan 8.270 nan 0.000 0.491 609 P HA 0.019 nan 4.420 nan 0.000 0.269 609 P C -0.092 177.276 177.300 0.113 0.000 1.209 609 P CA 0.293 63.453 63.100 0.100 0.000 0.776 609 P CB 0.583 32.335 31.700 0.087 0.000 0.876 610 I N 1.100 121.748 120.570 0.130 0.000 3.445 610 I HA 0.168 4.338 4.170 0.000 0.000 0.288 610 I C 0.696 176.898 176.117 0.141 0.000 1.198 610 I CA 0.575 61.947 61.300 0.120 0.000 1.417 610 I CB 0.218 38.267 38.000 0.083 0.000 1.205 610 I HN 0.176 nan 8.210 nan 0.000 0.448 611 I N 2.733 123.409 120.570 0.176 0.000 2.436 611 I HA 0.335 4.505 4.170 0.000 0.000 0.289 611 I C -0.895 175.319 176.117 0.162 0.000 1.010 611 I CA -0.687 60.730 61.300 0.195 0.000 1.098 611 I CB 2.496 40.659 38.000 0.271 0.000 1.266 611 I HN -0.124 nan 8.210 nan 0.000 0.434 612 I N 5.021 125.651 120.570 0.099 0.000 2.412 612 I HA 0.330 4.500 4.170 0.000 0.000 0.296 612 I C -0.361 175.715 176.117 -0.068 0.000 0.987 612 I CA -0.406 60.884 61.300 -0.017 0.000 1.180 612 I CB 1.197 39.124 38.000 -0.122 0.000 1.340 612 I HN 0.585 nan 8.210 nan 0.000 0.455 613 H N 5.527 124.442 119.070 -0.257 0.000 2.529 613 H HA 0.495 5.051 4.556 0.000 0.000 0.348 613 H C -1.167 173.906 175.328 -0.424 0.000 1.079 613 H CA -0.384 55.419 56.048 -0.409 0.000 1.198 613 H CB 0.985 30.563 29.762 -0.307 0.000 1.521 613 H HN 0.395 nan 8.280 nan 0.000 0.514 614 H N 3.086 121.668 119.070 -0.812 0.000 2.685 614 H HA 0.230 4.786 4.556 0.000 0.000 0.307 614 H C 0.166 174.938 175.328 -0.926 0.000 1.017 614 H CA -0.398 55.258 56.048 -0.654 0.000 1.237 614 H CB 0.958 30.543 29.762 -0.294 0.000 1.409 614 H HN 0.762 nan 8.280 nan 0.000 0.488 615 S N 1.843 117.144 115.700 -0.664 0.000 2.587 615 S HA -0.016 4.454 4.470 0.000 0.000 0.260 615 S C 1.236 175.806 174.600 -0.050 0.000 1.353 615 S CA 0.004 58.059 58.200 -0.240 0.000 0.995 615 S CB 0.717 63.953 63.200 0.060 0.000 0.912 615 S HN 0.537 nan 8.310 nan 0.000 0.568 616 T N 0.416 115.004 114.554 0.057 0.000 2.881 616 T HA -0.082 4.269 4.350 0.000 0.000 0.270 616 T C 1.235 175.980 174.700 0.075 0.000 1.068 616 T CA 1.729 63.864 62.100 0.058 0.000 1.131 616 T CB -0.601 68.315 68.868 0.080 0.000 0.871 616 T HN 0.673 nan 8.240 nan 0.000 0.479 617 Y N 1.810 122.107 120.300 -0.005 0.000 2.130 617 Y HA -0.032 4.518 4.550 0.000 0.000 0.287 617 Y C 2.356 178.250 175.900 -0.010 0.000 1.124 617 Y CA 1.289 59.388 58.100 -0.002 0.000 1.118 617 Y CB -0.166 38.297 38.460 0.004 0.000 0.994 617 Y HN 0.176 nan 8.280 nan 0.000 0.497 618 E N -0.252 120.023 120.200 0.124 0.000 2.171 618 E HA -0.269 4.081 4.350 0.000 0.000 0.197 618 E C 2.105 178.661 176.600 -0.073 0.000 0.997 618 E CA 1.704 58.112 56.400 0.014 0.000 0.810 618 E CB -0.183 29.531 29.700 0.024 0.000 0.738 618 E HN 0.573 nan 8.360 nan 0.000 0.467 619 M N -0.000 119.573 119.600 -0.044 0.000 2.098 619 M HA -0.124 4.356 4.480 0.000 0.000 0.262 619 M C 2.074 178.419 176.300 0.076 0.000 1.072 619 M CA 1.327 56.639 55.300 0.020 0.000 1.133 619 M CB -0.209 32.398 32.600 0.012 0.000 1.344 619 M HN 0.030 nan 8.290 nan 0.000 0.414 620 E N 0.410 120.585 120.200 -0.041 0.000 2.160 620 E HA -0.227 4.123 4.350 0.000 0.000 0.195 620 E C 1.933 178.475 176.600 -0.097 0.000 0.991 620 E CA 1.145 57.506 56.400 -0.064 0.000 0.810 620 E CB -0.088 29.530 29.700 -0.136 0.000 0.742 620 E HN 0.364 nan 8.360 nan 0.000 0.466 621 K N 1.204 121.475 120.400 -0.216 0.000 1.973 621 K HA -0.173 4.147 4.320 0.000 0.000 0.212 621 K C 2.369 178.897 176.600 -0.119 0.000 1.047 621 K CA 1.862 58.015 56.287 -0.224 0.000 0.937 621 K CB -0.141 32.199 32.500 -0.268 0.000 0.721 621 K HN 0.117 nan 8.250 nan 0.000 0.440 622 M N -0.599 118.932 119.600 -0.115 0.000 2.435 622 M HA -0.008 4.472 4.480 0.000 0.000 0.262 622 M C -0.073 176.060 176.300 -0.280 0.000 1.065 622 M CA 1.051 56.236 55.300 -0.192 0.000 1.076 622 M CB -0.270 32.184 32.600 -0.243 0.000 1.403 622 M HN -0.109 nan 8.290 nan 0.000 0.454 623 F N 0.000 119.878 119.950 -0.120 0.000 2.286 623 F HA 0.000 4.527 4.527 0.000 0.000 0.279 623 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 623 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 623 F HN 0.000 nan 8.300 nan 0.000 0.574