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 3blj_1_A DATA FIRST_RESID 460 DATA SEQUENCE LPEHWTDMNH QLFCMVQLEP GQSEYNTIKD KFTRTCSSYA IEKIERIQNA DATA SEQUENCE FLWQSYQVKK RQMDIKNDHK NNERLLFHGT DADSVPYVNQ HGFNRSCAXX DATA SEQUENCE XXXSYGKGTY FAVDASYSAK DTYSKPDSNG RKHMYVVRVL TGVFTKGRAG DATA SEQUENCE LVTPPPKNPH NPTDLFDSVT NNTRSPKLFV VFFDNQAYPE YLITFTA 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 460 L HA 0.000 nan 4.340 nan 0.000 0.249 460 L C 0.000 176.455 176.870 -0.692 0.000 1.165 460 L CA 0.000 54.495 54.840 -0.574 0.000 0.813 460 L CB 0.000 41.838 42.059 -0.368 0.000 0.961 461 P HA 0.158 nan 4.420 nan 0.000 0.270 461 P C 0.307 177.342 177.300 -0.442 0.000 1.223 461 P CA -0.222 62.444 63.100 -0.723 0.000 0.785 461 P CB 1.077 32.225 31.700 -0.921 0.000 0.923 462 E N 0.025 120.164 120.200 -0.101 0.000 2.072 462 E HA -0.185 4.164 4.350 -0.001 0.000 0.190 462 E C 1.761 178.397 176.600 0.060 0.000 0.982 462 E CA 1.059 57.452 56.400 -0.012 0.000 0.803 462 E CB -0.501 29.217 29.700 0.030 0.000 0.755 462 E HN 0.594 nan 8.360 nan 0.000 0.453 463 H N -0.930 118.145 119.070 0.009 0.000 2.545 463 H HA -0.078 4.477 4.556 -0.001 0.000 0.282 463 H C -0.248 175.198 175.328 0.196 0.000 1.020 463 H CA 0.291 56.396 56.048 0.094 0.000 1.243 463 H CB -0.678 29.152 29.762 0.113 0.000 1.377 463 H HN 0.057 nan 8.280 nan 0.000 0.581 464 W N 3.551 124.501 121.300 -0.583 0.000 2.193 464 W HA 0.196 4.855 4.660 -0.001 0.000 0.338 464 W C 0.643 177.019 176.519 -0.238 0.000 1.310 464 W CA 0.102 57.174 57.345 -0.456 0.000 1.243 464 W CB 0.461 29.634 29.460 -0.479 0.000 1.165 464 W HN 0.109 nan 8.180 nan 0.000 0.566 465 T N -0.584 113.954 114.554 -0.027 0.000 2.944 465 T HA 0.166 4.515 4.350 -0.001 0.000 0.284 465 T C -0.085 174.583 174.700 -0.052 0.000 1.010 465 T CA -1.055 61.023 62.100 -0.036 0.000 1.025 465 T CB 1.496 70.331 68.868 -0.055 0.000 1.079 465 T HN 0.394 nan 8.240 nan 0.000 0.516 466 D N 0.512 120.882 120.400 -0.050 0.000 2.533 466 D HA -0.045 4.594 4.640 -0.001 0.000 0.236 466 D C 0.334 176.579 176.300 -0.091 0.000 1.137 466 D CA 0.266 54.226 54.000 -0.067 0.000 0.867 466 D CB 0.497 41.260 40.800 -0.062 0.000 1.170 466 D HN 0.532 nan 8.370 nan 0.000 0.474 467 M N 2.512 122.049 119.600 -0.106 0.000 2.383 467 M HA 0.023 4.502 4.480 -0.001 0.000 0.247 467 M C 0.260 176.507 176.300 -0.087 0.000 1.117 467 M CA -0.179 55.054 55.300 -0.111 0.000 0.995 467 M CB 0.115 32.654 32.600 -0.102 0.000 1.480 467 M HN 0.422 nan 8.290 nan 0.000 0.485 468 N N 2.072 120.715 118.700 -0.095 0.000 2.716 468 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 468 N C -0.489 175.088 175.510 0.111 0.000 1.033 468 N CA 0.928 53.980 53.050 0.004 0.000 0.727 468 N CB -1.329 37.181 38.487 0.039 0.000 0.950 468 N HN 0.636 nan 8.380 nan 0.000 0.541 469 H N -3.571 115.495 119.070 -0.007 0.000 3.395 469 H HA -0.159 4.396 4.556 -0.001 0.000 0.222 469 H C 0.322 175.646 175.328 -0.007 0.000 1.099 469 H CA 1.390 57.439 56.048 0.001 0.000 1.182 469 H CB -0.882 28.883 29.762 0.006 0.000 1.188 469 H HN 0.486 nan 8.280 nan 0.000 0.317 470 Q N 0.632 120.457 119.800 0.042 0.000 2.417 470 Q HA 0.262 4.601 4.340 -0.001 0.000 0.241 470 Q C 1.802 177.785 176.000 -0.029 0.000 1.008 470 Q CA -0.173 55.629 55.803 -0.001 0.000 0.901 470 Q CB 0.984 29.703 28.738 -0.031 0.000 1.259 470 Q HN 0.371 nan 8.270 nan 0.000 0.489 471 L N -0.025 121.162 121.223 -0.060 0.000 2.590 471 L HA 0.278 4.617 4.340 -0.001 0.000 0.227 471 L C 0.102 176.943 176.870 -0.049 0.000 1.099 471 L CA 0.138 54.908 54.840 -0.116 0.000 0.872 471 L CB 0.480 42.319 42.059 -0.366 0.000 1.088 471 L HN 0.414 nan 8.230 nan 0.000 0.479 472 F N 1.255 121.088 119.950 -0.195 0.000 2.561 472 F HA 0.552 5.078 4.527 -0.001 0.000 0.313 472 F C -0.566 175.123 175.800 -0.185 0.000 1.126 472 F CA -1.485 56.395 58.000 -0.199 0.000 0.918 472 F CB 1.200 40.075 39.000 -0.208 0.000 1.199 472 F HN -0.045 nan 8.300 nan 0.000 0.444 473 C N 4.839 123.490 119.300 -1.080 0.000 3.285 473 C HA 0.737 5.196 4.460 -0.001 0.000 0.325 473 C C -1.340 173.022 174.990 -1.047 0.000 1.304 473 C CA -1.139 57.272 59.018 -1.012 0.000 1.319 473 C CB 1.449 28.900 27.740 -0.480 0.000 1.640 473 C HN 0.763 nan 8.230 nan 0.000 0.477 474 M N 2.590 121.775 119.600 -0.690 0.000 2.129 474 M HA 0.522 5.001 4.480 -0.001 0.000 0.348 474 M C -0.682 175.449 176.300 -0.282 0.000 1.116 474 M CA -0.412 54.637 55.300 -0.418 0.000 1.022 474 M CB 1.301 33.771 32.600 -0.217 0.000 1.599 474 M HN 0.651 nan 8.290 nan 0.000 0.449 475 V N 3.469 123.231 119.914 -0.252 0.000 2.350 475 V HA 0.266 4.385 4.120 -0.001 0.000 0.285 475 V C 0.228 176.279 176.094 -0.072 0.000 1.014 475 V CA -0.846 61.353 62.300 -0.168 0.000 0.831 475 V CB 1.428 33.131 31.823 -0.200 0.000 1.000 475 V HN 0.810 nan 8.190 nan 0.000 0.433 476 Q N 4.062 123.840 119.800 -0.037 0.000 2.255 476 Q HA 0.274 4.614 4.340 -0.001 0.000 0.280 476 Q C -0.535 175.493 176.000 0.047 0.000 1.068 476 Q CA -0.085 55.728 55.803 0.017 0.000 0.911 476 Q CB 0.594 29.339 28.738 0.012 0.000 1.157 476 Q HN 0.637 nan 8.270 nan 0.000 0.380 477 L N 2.912 124.206 121.223 0.118 0.000 2.452 477 L HA 0.119 4.458 4.340 -0.001 0.000 0.267 477 L C 0.296 177.225 176.870 0.098 0.000 1.188 477 L CA -0.173 54.764 54.840 0.162 0.000 0.821 477 L CB 0.474 42.708 42.059 0.291 0.000 1.102 477 L HN 0.643 nan 8.230 nan 0.000 0.470 478 E N 3.915 124.133 120.200 0.030 0.000 2.152 478 E HA 0.256 4.605 4.350 -0.001 0.000 0.285 478 E C -2.390 174.025 176.600 -0.309 0.000 1.043 478 E CA -1.941 54.402 56.400 -0.096 0.000 0.839 478 E CB 0.932 30.601 29.700 -0.053 0.000 1.069 478 E HN 0.138 nan 8.360 nan 0.000 0.399 479 P HA 0.081 nan 4.420 nan 0.000 0.266 479 P C 0.504 177.484 177.300 -0.534 0.000 1.193 479 P CA 1.146 63.530 63.100 -1.194 0.000 0.770 479 P CB 0.682 31.909 31.700 -0.788 0.000 0.836 480 G N 0.347 108.922 108.800 -0.375 0.000 2.184 480 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.264 480 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.264 480 G C 0.132 175.013 174.900 -0.031 0.000 0.975 480 G CA -0.041 44.998 45.100 -0.101 0.000 0.642 480 G HN 0.598 nan 8.290 nan 0.000 0.536 481 Q N -0.266 119.521 119.800 -0.022 0.000 2.180 481 Q HA 0.641 4.980 4.340 -0.001 0.000 0.241 481 Q C 1.353 177.401 176.000 0.080 0.000 0.970 481 Q CA -0.005 55.814 55.803 0.028 0.000 0.919 481 Q CB 1.430 30.180 28.738 0.021 0.000 1.222 481 Q HN 0.132 nan 8.270 nan 0.000 0.482 482 S N 0.282 116.021 115.700 0.065 0.000 2.368 482 S HA -0.211 4.258 4.470 -0.001 0.000 0.225 482 S C 1.590 176.230 174.600 0.066 0.000 1.030 482 S CA 1.748 59.984 58.200 0.060 0.000 0.999 482 S CB 0.016 63.242 63.200 0.043 0.000 0.844 482 S HN 0.638 nan 8.310 nan 0.000 0.459 483 E N -0.886 119.365 120.200 0.085 0.000 2.031 483 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 483 E C 1.904 178.515 176.600 0.018 0.000 0.994 483 E CA 1.470 57.913 56.400 0.072 0.000 0.800 483 E CB -0.358 29.436 29.700 0.157 0.000 0.752 483 E HN 0.761 nan 8.360 nan 0.000 0.447 484 Y N 1.459 121.730 120.300 -0.049 0.000 2.165 484 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 484 Y C 1.780 177.640 175.900 -0.067 0.000 1.155 484 Y CA 2.276 60.333 58.100 -0.072 0.000 1.164 484 Y CB -0.182 38.259 38.460 -0.031 0.000 0.978 484 Y HN 0.119 nan 8.280 nan 0.000 0.513 485 N N -1.115 117.709 118.700 0.205 0.000 2.120 485 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 485 N C 1.580 177.092 175.510 0.003 0.000 1.024 485 N CA 1.701 54.827 53.050 0.126 0.000 0.852 485 N CB -0.236 38.323 38.487 0.119 0.000 1.003 485 N HN 0.305 nan 8.380 nan 0.000 0.424 486 T N 1.733 116.274 114.554 -0.023 0.000 2.684 486 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 486 T C 1.901 176.541 174.700 -0.099 0.000 1.036 486 T CA 0.813 62.883 62.100 -0.049 0.000 1.148 486 T CB -0.087 68.751 68.868 -0.050 0.000 0.863 486 T HN 0.147 nan 8.240 nan 0.000 0.436 487 I N 1.227 121.666 120.570 -0.218 0.000 2.233 487 I HA -0.052 4.117 4.170 -0.001 0.000 0.243 487 I C 2.468 178.487 176.117 -0.164 0.000 1.093 487 I CA 1.256 62.395 61.300 -0.267 0.000 1.380 487 I CB -1.112 36.543 38.000 -0.576 0.000 1.067 487 I HN 0.251 nan 8.210 nan 0.000 0.413 488 K N 1.009 121.239 120.400 -0.283 0.000 2.074 488 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 488 K C 1.619 178.229 176.600 0.017 0.000 1.048 488 K CA 2.031 58.205 56.287 -0.188 0.000 0.926 488 K CB -0.015 32.316 32.500 -0.283 0.000 0.713 488 K HN 0.248 nan 8.250 nan 0.000 0.444 489 D N 0.500 120.905 120.400 0.010 0.000 2.144 489 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 489 D C 1.757 178.100 176.300 0.072 0.000 0.984 489 D CA 1.200 55.226 54.000 0.043 0.000 0.834 489 D CB -0.009 40.809 40.800 0.031 0.000 0.955 489 D HN 0.270 nan 8.370 nan 0.000 0.465 490 K N -0.416 120.048 120.400 0.106 0.000 2.057 490 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 490 K C 2.015 178.758 176.600 0.239 0.000 1.049 490 K CA 0.621 57.030 56.287 0.204 0.000 0.931 490 K CB -0.226 32.430 32.500 0.260 0.000 0.714 490 K HN 0.079 nan 8.250 nan 0.000 0.440 491 F N 1.774 121.741 119.950 0.029 0.000 2.060 491 F HA -0.241 4.285 4.527 -0.001 0.000 0.295 491 F C 2.481 178.169 175.800 -0.188 0.000 1.120 491 F CA 2.094 59.986 58.000 -0.180 0.000 1.205 491 F CB -0.733 38.148 39.000 -0.197 0.000 0.986 491 F HN 0.066 nan 8.300 nan 0.000 0.470 492 T N -1.641 112.914 114.554 0.003 0.000 2.915 492 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 492 T C 2.050 176.681 174.700 -0.116 0.000 1.071 492 T CA 1.164 63.220 62.100 -0.073 0.000 1.132 492 T CB -0.607 68.302 68.868 0.069 0.000 0.878 492 T HN 0.259 nan 8.240 nan 0.000 0.479 493 R N 1.615 122.068 120.500 -0.078 0.000 2.159 493 R HA -0.164 4.175 4.340 -0.001 0.000 0.252 493 R C 2.416 178.644 176.300 -0.120 0.000 1.144 493 R CA 2.518 58.578 56.100 -0.065 0.000 0.961 493 R CB -0.626 29.659 30.300 -0.024 0.000 0.877 493 R HN 0.729 nan 8.270 nan 0.000 0.444 494 T N -5.779 108.633 114.554 -0.235 0.000 3.003 494 T HA 0.173 4.522 4.350 -0.001 0.000 0.261 494 T C 0.711 175.229 174.700 -0.303 0.000 1.003 494 T CA -0.104 61.853 62.100 -0.240 0.000 0.917 494 T CB 0.239 68.974 68.868 -0.222 0.000 1.084 494 T HN 0.185 nan 8.240 nan 0.000 0.522 495 C N 3.204 122.209 119.300 -0.491 0.000 2.751 495 C HA 0.501 4.960 4.460 -0.001 0.000 0.248 495 C C 2.181 177.065 174.990 -0.178 0.000 1.710 495 C CA -0.281 58.465 59.018 -0.453 0.000 1.676 495 C CB -1.282 25.646 27.740 -1.353 0.000 3.106 495 C HN 0.717 nan 8.230 nan 0.000 0.502 496 S N 0.673 116.323 115.700 -0.082 0.000 2.500 496 S HA -0.126 4.343 4.470 -0.001 0.000 0.239 496 S C 1.638 176.267 174.600 0.048 0.000 0.989 496 S CA 1.520 59.726 58.200 0.010 0.000 0.951 496 S CB -0.345 62.852 63.200 -0.004 0.000 0.759 496 S HN 0.760 nan 8.310 nan 0.000 0.523 497 S N -0.811 114.907 115.700 0.030 0.000 2.558 497 S HA 0.256 4.725 4.470 -0.001 0.000 0.217 497 S C 0.045 174.577 174.600 -0.114 0.000 0.975 497 S CA -0.733 57.426 58.200 -0.068 0.000 0.912 497 S CB -0.584 62.518 63.200 -0.162 0.000 0.776 497 S HN 0.572 nan 8.310 nan 0.000 0.526 498 Y N 1.736 122.092 120.300 0.094 0.000 2.352 498 Y HA 0.654 5.203 4.550 -0.001 0.000 0.326 498 Y C 0.559 176.615 175.900 0.259 0.000 1.166 498 Y CA -0.825 57.416 58.100 0.236 0.000 1.182 498 Y CB 1.017 39.721 38.460 0.407 0.000 1.216 498 Y HN 0.204 nan 8.280 nan 0.000 0.474 499 A N 3.983 127.029 122.820 0.375 0.000 2.274 499 A HA 0.555 4.875 4.320 -0.001 0.000 0.309 499 A C -0.522 177.206 177.584 0.240 0.000 1.226 499 A CA -0.649 51.535 52.037 0.245 0.000 0.853 499 A CB -0.101 18.988 19.000 0.149 0.000 1.146 499 A HN 0.779 nan 8.150 nan 0.000 0.518 500 I N 2.879 123.534 120.570 0.141 0.000 2.396 500 I HA 0.069 4.238 4.170 -0.001 0.000 0.289 500 I C 1.084 177.245 176.117 0.073 0.000 1.056 500 I CA 0.086 61.405 61.300 0.032 0.000 1.365 500 I CB 0.992 38.928 38.000 -0.107 0.000 1.407 500 I HN 0.879 nan 8.210 nan 0.000 0.509 501 E N 6.082 126.316 120.200 0.056 0.000 2.086 501 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 501 E C 0.140 176.779 176.600 0.066 0.000 0.975 501 E CA 0.830 57.260 56.400 0.049 0.000 0.813 501 E CB 0.343 30.054 29.700 0.018 0.000 0.768 501 E HN 0.594 nan 8.360 nan 0.000 0.457 502 K N -0.277 120.158 120.400 0.058 0.000 2.642 502 K HA 0.413 4.733 4.320 -0.001 0.000 0.290 502 K C -1.516 175.114 176.600 0.049 0.000 1.006 502 K CA -0.589 55.756 56.287 0.096 0.000 0.869 502 K CB 1.021 33.564 32.500 0.072 0.000 1.499 502 K HN -0.115 nan 8.250 nan 0.000 0.403 503 I N 0.979 121.604 120.570 0.091 0.000 2.545 503 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 503 I C -0.975 175.211 176.117 0.115 0.000 1.040 503 I CA -0.765 60.557 61.300 0.037 0.000 1.068 503 I CB 2.334 40.267 38.000 -0.111 0.000 1.251 503 I HN 0.581 nan 8.210 nan 0.000 0.424 504 E N 4.709 124.980 120.200 0.119 0.000 2.210 504 E HA 0.407 4.757 4.350 -0.001 0.000 0.266 504 E C -0.850 175.824 176.600 0.124 0.000 0.883 504 E CA -0.977 55.477 56.400 0.089 0.000 0.761 504 E CB 2.691 32.402 29.700 0.018 0.000 1.156 504 E HN 0.383 nan 8.360 nan 0.000 0.412 505 R N 3.508 124.034 120.500 0.045 0.000 2.347 505 R HA 0.218 4.558 4.340 -0.001 0.000 0.304 505 R C -0.537 175.531 176.300 -0.386 0.000 1.072 505 R CA -0.195 55.753 56.100 -0.254 0.000 0.980 505 R CB 0.330 30.487 30.300 -0.239 0.000 0.986 505 R HN 0.518 nan 8.270 nan 0.000 0.448 506 I N 5.113 125.435 120.570 -0.412 0.000 2.312 506 I HA 0.085 4.255 4.170 -0.001 0.000 0.291 506 I C 0.132 175.895 176.117 -0.590 0.000 1.031 506 I CA 0.041 61.111 61.300 -0.383 0.000 1.293 506 I CB 1.393 39.274 38.000 -0.198 0.000 1.403 506 I HN 0.454 nan 8.210 nan 0.000 0.484 507 Q N 5.736 125.018 119.800 -0.863 0.000 2.506 507 Q HA 0.265 4.604 4.340 -0.001 0.000 0.242 507 Q C -0.606 175.025 176.000 -0.615 0.000 1.060 507 Q CA -0.432 54.542 55.803 -1.382 0.000 0.826 507 Q CB 1.025 28.822 28.738 -1.567 0.000 1.169 507 Q HN 0.440 nan 8.270 nan 0.000 0.521 508 N N 1.243 119.928 118.700 -0.025 0.000 2.564 508 N HA 0.260 4.999 4.740 -0.001 0.000 0.248 508 N C 0.130 175.945 175.510 0.509 0.000 0.986 508 N CA -0.080 53.170 53.050 0.333 0.000 0.921 508 N CB 1.542 40.276 38.487 0.411 0.000 1.136 508 N HN 0.538 nan 8.380 nan 0.000 0.509 509 A N 3.953 127.000 122.820 0.378 0.000 1.902 509 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 509 A C 1.436 179.357 177.584 0.561 0.000 1.181 509 A CA 1.111 53.431 52.037 0.471 0.000 0.623 509 A CB -0.516 18.660 19.000 0.293 0.000 0.818 509 A HN 0.587 nan 8.150 nan 0.000 0.443 510 F N -0.001 120.108 119.950 0.264 0.000 2.113 510 F HA -0.049 4.477 4.527 -0.001 0.000 0.297 510 F C 2.233 178.170 175.800 0.229 0.000 1.103 510 F CA 0.485 58.602 58.000 0.195 0.000 1.248 510 F CB -1.218 37.857 39.000 0.125 0.000 0.999 510 F HN 0.095 nan 8.300 nan 0.000 0.475 511 L N -1.440 120.078 121.223 0.492 0.000 2.046 511 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 511 L C 2.594 179.779 176.870 0.525 0.000 1.077 511 L CA 1.368 56.486 54.840 0.463 0.000 0.747 511 L CB -0.703 41.636 42.059 0.467 0.000 0.896 511 L HN 0.374 nan 8.230 nan 0.000 0.432 512 W N 1.426 122.924 121.300 0.329 0.000 2.355 512 W HA -0.242 4.418 4.660 -0.000 0.000 0.309 512 W C 2.325 178.892 176.519 0.079 0.000 1.206 512 W CA 1.638 58.984 57.345 0.001 0.000 1.284 512 W CB -0.169 29.226 29.460 -0.108 0.000 1.145 512 W HN 0.275 nan 8.180 nan 0.000 0.502 513 Q N 0.200 120.111 119.800 0.184 0.000 2.096 513 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 513 Q C 2.363 178.331 176.000 -0.055 0.000 0.982 513 Q CA 2.442 58.258 55.803 0.023 0.000 0.850 513 Q CB -0.587 28.225 28.738 0.123 0.000 0.901 513 Q HN 0.082 nan 8.270 nan 0.000 0.422 514 S N -0.214 115.511 115.700 0.041 0.000 2.402 514 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 514 S C 1.563 176.153 174.600 -0.017 0.000 1.021 514 S CA 0.825 59.035 58.200 0.016 0.000 0.974 514 S CB -0.280 62.965 63.200 0.076 0.000 0.800 514 S HN 0.421 nan 8.310 nan 0.000 0.484 515 Y N 2.365 122.588 120.300 -0.128 0.000 2.200 515 Y HA -0.125 4.424 4.550 -0.001 0.000 0.290 515 Y C 2.460 178.151 175.900 -0.348 0.000 1.137 515 Y CA 1.463 59.449 58.100 -0.189 0.000 1.163 515 Y CB -0.307 38.064 38.460 -0.148 0.000 0.988 515 Y HN 0.100 nan 8.280 nan 0.000 0.518 516 Q N -0.070 119.410 119.800 -0.534 0.000 2.050 516 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 516 Q C 2.549 178.308 176.000 -0.401 0.000 0.980 516 Q CA 1.651 57.092 55.803 -0.603 0.000 0.840 516 Q CB -0.966 27.355 28.738 -0.695 0.000 0.898 516 Q HN 0.465 nan 8.270 nan 0.000 0.424 517 V N 1.680 121.422 119.914 -0.287 0.000 2.231 517 V HA -0.330 3.790 4.120 -0.001 0.000 0.250 517 V C 2.447 178.403 176.094 -0.231 0.000 1.058 517 V CA 2.377 64.552 62.300 -0.209 0.000 1.022 517 V CB -0.604 31.133 31.823 -0.143 0.000 0.640 517 V HN 0.299 nan 8.190 nan 0.000 0.445 518 K N 0.629 120.872 120.400 -0.262 0.000 2.097 518 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 518 K C 2.140 178.548 176.600 -0.320 0.000 1.049 518 K CA 1.800 57.932 56.287 -0.257 0.000 0.933 518 K CB -0.432 31.932 32.500 -0.226 0.000 0.717 518 K HN 0.421 nan 8.250 nan 0.000 0.442 519 K N 0.221 120.338 120.400 -0.471 0.000 2.057 519 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 519 K C 2.065 178.503 176.600 -0.270 0.000 1.049 519 K CA 1.451 57.481 56.287 -0.429 0.000 0.931 519 K CB -0.038 32.135 32.500 -0.545 0.000 0.714 519 K HN 0.108 nan 8.250 nan 0.000 0.440 520 R N 0.363 120.715 120.500 -0.246 0.000 2.073 520 R HA -0.137 4.203 4.340 -0.001 0.000 0.234 520 R C 2.548 178.757 176.300 -0.152 0.000 1.134 520 R CA 1.807 57.800 56.100 -0.178 0.000 0.952 520 R CB -0.320 29.882 30.300 -0.163 0.000 0.850 520 R HN 0.381 nan 8.270 nan 0.000 0.433 521 Q N 0.307 120.014 119.800 -0.155 0.000 2.077 521 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 521 Q C 2.170 178.094 176.000 -0.126 0.000 0.989 521 Q CA 1.753 57.476 55.803 -0.133 0.000 0.853 521 Q CB -0.176 28.481 28.738 -0.135 0.000 0.907 521 Q HN 0.348 nan 8.270 nan 0.000 0.418 522 M N 0.582 120.099 119.600 -0.138 0.000 2.175 522 M HA -0.174 4.306 4.480 -0.001 0.000 0.264 522 M C 0.833 177.068 176.300 -0.107 0.000 1.063 522 M CA 1.380 56.612 55.300 -0.113 0.000 1.119 522 M CB 0.109 32.641 32.600 -0.113 0.000 1.377 522 M HN 0.075 nan 8.290 nan 0.000 0.415 523 D N 0.609 120.935 120.400 -0.124 0.000 2.144 523 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 523 D C 1.851 178.073 176.300 -0.130 0.000 0.984 523 D CA 1.400 55.326 54.000 -0.123 0.000 0.834 523 D CB -0.295 40.429 40.800 -0.127 0.000 0.955 523 D HN 0.442 nan 8.370 nan 0.000 0.465 524 I N 0.649 121.146 120.570 -0.121 0.000 2.286 524 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 524 I C 2.423 178.480 176.117 -0.100 0.000 1.104 524 I CA 0.910 62.143 61.300 -0.112 0.000 1.397 524 I CB -0.115 37.826 38.000 -0.099 0.000 1.072 524 I HN -0.050 nan 8.210 nan 0.000 0.417 525 K N 0.881 121.225 120.400 -0.093 0.000 2.103 525 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 525 K C 0.398 176.954 176.600 -0.074 0.000 1.052 525 K CA 0.931 57.169 56.287 -0.081 0.000 0.945 525 K CB 0.114 32.564 32.500 -0.083 0.000 0.722 525 K HN 0.213 nan 8.250 nan 0.000 0.443 526 N N 1.992 120.647 118.700 -0.074 0.000 2.498 526 N HA 0.005 4.744 4.740 -0.001 0.000 0.287 526 N C -1.180 174.297 175.510 -0.056 0.000 1.097 526 N CA -0.313 52.703 53.050 -0.056 0.000 0.973 526 N CB 1.400 39.864 38.487 -0.040 0.000 1.153 526 N HN 0.108 nan 8.380 nan 0.000 0.472 527 D N 0.644 121.035 120.400 -0.016 0.000 2.359 527 D HA 0.074 4.713 4.640 -0.001 0.000 0.250 527 D C -0.439 175.925 176.300 0.107 0.000 1.264 527 D CA 0.121 54.148 54.000 0.045 0.000 0.911 527 D CB -0.517 40.322 40.800 0.065 0.000 1.056 527 D HN 0.444 nan 8.370 nan 0.000 0.499 528 H N 0.757 119.812 119.070 -0.024 0.000 2.557 528 H HA -0.237 4.318 4.556 -0.001 0.000 0.319 528 H C -0.279 175.040 175.328 -0.014 0.000 1.102 528 H CA 1.098 57.134 56.048 -0.019 0.000 1.126 528 H CB -0.759 28.994 29.762 -0.016 0.000 1.498 528 H HN 0.218 nan 8.280 nan 0.000 0.411 529 K N 0.891 121.311 120.400 0.033 0.000 2.098 529 K HA 0.326 4.646 4.320 -0.001 0.000 0.258 529 K C -0.212 176.400 176.600 0.019 0.000 0.973 529 K CA -0.844 55.462 56.287 0.031 0.000 0.898 529 K CB 0.833 33.344 32.500 0.018 0.000 1.057 529 K HN 0.168 nan 8.250 nan 0.000 0.447 530 N N 3.329 122.048 118.700 0.032 0.000 2.439 530 N HA 0.109 4.848 4.740 -0.001 0.000 0.243 530 N C -0.435 175.089 175.510 0.024 0.000 1.088 530 N CA -0.048 53.017 53.050 0.025 0.000 0.940 530 N CB 0.544 39.052 38.487 0.034 0.000 1.180 530 N HN 0.492 nan 8.380 nan 0.000 0.505 531 N N 0.807 119.506 118.700 -0.003 0.000 2.373 531 N HA -0.048 4.691 4.740 -0.001 0.000 0.181 531 N C 0.066 175.558 175.510 -0.030 0.000 1.082 531 N CA 0.371 53.415 53.050 -0.009 0.000 0.885 531 N CB 1.006 39.469 38.487 -0.040 0.000 0.977 531 N HN 0.623 nan 8.380 nan 0.000 0.462 532 E N 0.687 120.870 120.200 -0.029 0.000 2.199 532 E HA 0.393 4.743 4.350 -0.001 0.000 0.269 532 E C -0.827 175.738 176.600 -0.059 0.000 0.899 532 E CA -0.503 55.882 56.400 -0.025 0.000 0.772 532 E CB 1.667 31.386 29.700 0.031 0.000 1.155 532 E HN -0.077 nan 8.360 nan 0.000 0.408 533 R N 2.756 123.185 120.500 -0.119 0.000 2.807 533 R HA 0.420 4.759 4.340 -0.001 0.000 0.276 533 R C -1.314 174.901 176.300 -0.141 0.000 0.979 533 R CA -0.981 55.022 56.100 -0.161 0.000 0.928 533 R CB 1.259 31.359 30.300 -0.333 0.000 1.191 533 R HN 0.363 nan 8.270 nan 0.000 0.471 534 L N 3.719 124.869 121.223 -0.121 0.000 2.260 534 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 534 L C -1.009 175.710 176.870 -0.252 0.000 1.057 534 L CA 0.285 55.030 54.840 -0.157 0.000 0.811 534 L CB 0.820 42.809 42.059 -0.116 0.000 1.184 534 L HN 0.447 nan 8.230 nan 0.000 0.429 535 L N 3.161 124.204 121.223 -0.300 0.000 2.277 535 L HA 0.616 4.956 4.340 -0.001 0.000 0.254 535 L C -1.050 175.626 176.870 -0.323 0.000 1.044 535 L CA -0.788 53.909 54.840 -0.238 0.000 0.842 535 L CB 1.893 43.946 42.059 -0.010 0.000 1.422 535 L HN 0.232 nan 8.230 nan 0.000 0.422 536 F N -1.314 118.757 119.950 0.202 0.000 2.556 536 F HA 0.549 5.076 4.527 -0.001 0.000 0.327 536 F C -0.370 175.628 175.800 0.329 0.000 1.059 536 F CA -0.593 57.560 58.000 0.256 0.000 0.953 536 F CB 1.587 40.694 39.000 0.180 0.000 1.227 536 F HN 0.334 nan 8.300 nan 0.000 0.478 537 H N -0.196 119.156 119.070 0.469 0.000 3.224 537 H HA 0.481 5.037 4.556 -0.001 0.000 0.331 537 H C -0.355 175.239 175.328 0.442 0.000 1.002 537 H CA -0.592 55.639 56.048 0.306 0.000 1.473 537 H CB 1.118 30.930 29.762 0.083 0.000 1.830 537 H HN 0.811 nan 8.280 nan 0.000 0.485 538 G N 2.717 111.576 108.800 0.097 0.000 2.403 538 G HA2 0.451 4.411 3.960 -0.001 0.000 0.259 538 G HA3 0.451 4.411 3.960 -0.001 0.000 0.259 538 G C -0.373 174.699 174.900 0.287 0.000 1.244 538 G CA 0.220 45.478 45.100 0.263 0.000 0.849 538 G HN 0.688 nan 8.290 nan 0.000 0.532 539 T N -0.389 114.414 114.554 0.415 0.000 2.900 539 T HA 0.520 4.870 4.350 -0.001 0.000 0.303 539 T C -0.564 174.302 174.700 0.277 0.000 1.142 539 T CA -0.824 61.518 62.100 0.404 0.000 1.007 539 T CB 2.118 71.350 68.868 0.605 0.000 1.156 539 T HN 0.602 nan 8.240 nan 0.000 0.490 540 D N 1.694 122.212 120.400 0.197 0.000 2.344 540 D HA 0.368 5.007 4.640 -0.001 0.000 0.244 540 D C 1.584 177.924 176.300 0.067 0.000 1.134 540 D CA -0.195 53.882 54.000 0.130 0.000 0.930 540 D CB 0.847 41.697 40.800 0.084 0.000 1.175 540 D HN 0.728 nan 8.370 nan 0.000 0.437 541 A N 1.242 124.063 122.820 0.003 0.000 1.978 541 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 541 A C 1.597 179.124 177.584 -0.096 0.000 1.170 541 A CA 1.621 53.548 52.037 -0.183 0.000 0.636 541 A CB -0.508 18.445 19.000 -0.078 0.000 0.810 541 A HN 0.586 nan 8.150 nan 0.000 0.448 542 D N -0.471 119.919 120.400 -0.017 0.000 2.269 542 D HA 0.000 4.640 4.640 -0.001 0.000 0.208 542 D C 1.745 178.062 176.300 0.028 0.000 0.963 542 D CA 1.153 55.155 54.000 0.003 0.000 0.864 542 D CB -0.050 40.756 40.800 0.010 0.000 0.936 542 D HN 0.374 nan 8.370 nan 0.000 0.505 543 S N -0.454 115.278 115.700 0.052 0.000 2.558 543 S HA 0.030 4.499 4.470 -0.001 0.000 0.217 543 S C 2.083 176.770 174.600 0.145 0.000 0.975 543 S CA -0.185 58.072 58.200 0.096 0.000 0.912 543 S CB 0.588 63.858 63.200 0.116 0.000 0.776 543 S HN 0.058 nan 8.310 nan 0.000 0.526 544 V N 3.015 122.991 119.914 0.103 0.000 2.295 544 V HA -0.093 4.026 4.120 -0.001 0.000 0.246 544 V C -0.736 175.431 176.094 0.122 0.000 1.049 544 V CA 1.741 64.129 62.300 0.147 0.000 1.024 544 V CB -1.337 30.464 31.823 -0.035 0.000 0.648 544 V HN 0.314 nan 8.190 nan 0.000 0.447 545 P HA -0.198 nan 4.420 nan 0.000 0.215 545 P C 1.549 178.837 177.300 -0.020 0.000 1.153 545 P CA 1.543 64.651 63.100 0.014 0.000 0.853 545 P CB -0.142 31.566 31.700 0.014 0.000 0.788 546 Y N 0.428 120.703 120.300 -0.041 0.000 2.097 546 Y HA -0.245 4.304 4.550 -0.001 0.000 0.282 546 Y C 2.127 177.959 175.900 -0.112 0.000 1.152 546 Y CA 1.521 59.616 58.100 -0.007 0.000 1.136 546 Y CB -0.966 37.510 38.460 0.026 0.000 0.975 546 Y HN -0.298 nan 8.280 nan 0.000 0.498 547 V N 1.108 121.035 119.914 0.022 0.000 2.343 547 V HA -0.355 3.765 4.120 -0.001 0.000 0.247 547 V C 2.031 177.861 176.094 -0.440 0.000 1.051 547 V CA 2.125 64.210 62.300 -0.359 0.000 1.036 547 V CB -0.828 30.606 31.823 -0.648 0.000 0.654 547 V HN 0.485 nan 8.190 nan 0.000 0.451 548 N N 0.091 118.668 118.700 -0.205 0.000 2.094 548 N HA -0.183 4.557 4.740 -0.001 0.000 0.191 548 N C 1.873 177.183 175.510 -0.333 0.000 1.023 548 N CA 1.387 54.378 53.050 -0.097 0.000 0.857 548 N CB -0.298 38.266 38.487 0.128 0.000 1.013 548 N HN 0.535 nan 8.380 nan 0.000 0.426 549 Q N -0.708 118.711 119.800 -0.635 0.000 2.250 549 Q HA 0.054 4.393 4.340 -0.001 0.000 0.200 549 Q C 0.634 176.080 176.000 -0.923 0.000 0.941 549 Q CA 0.907 56.132 55.803 -0.963 0.000 0.872 549 Q CB 0.196 28.221 28.738 -1.189 0.000 0.965 549 Q HN 0.652 nan 8.270 nan 0.000 0.480 550 H N -1.342 117.373 119.070 -0.592 0.000 3.233 550 H HA 0.325 4.880 4.556 -0.001 0.000 0.263 550 H C 0.966 176.053 175.328 -0.401 0.000 1.168 550 H CA 0.606 56.316 56.048 -0.564 0.000 1.159 550 H CB 1.448 30.603 29.762 -1.012 0.000 1.593 550 H HN 0.246 nan 8.280 nan 0.000 0.580 551 G N 1.523 110.093 108.800 -0.383 0.000 2.562 551 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.250 551 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.250 551 G C -0.721 173.912 174.900 -0.445 0.000 1.269 551 G CA -0.308 44.509 45.100 -0.471 0.000 0.919 551 G HN 0.160 nan 8.290 nan 0.000 0.574 552 F N 1.358 121.350 119.950 0.070 0.000 2.427 552 F HA 0.595 5.121 4.527 -0.001 0.000 0.346 552 F C 0.507 176.389 175.800 0.136 0.000 1.120 552 F CA -0.861 57.183 58.000 0.074 0.000 1.033 552 F CB 1.924 40.937 39.000 0.022 0.000 1.126 552 F HN 0.459 nan 8.300 nan 0.000 0.462 553 N N 3.120 121.980 118.700 0.267 0.000 2.443 553 N HA 0.176 4.916 4.740 -0.001 0.000 0.269 553 N C 0.967 176.549 175.510 0.119 0.000 0.985 553 N CA -0.627 52.536 53.050 0.188 0.000 0.921 553 N CB 1.222 39.801 38.487 0.152 0.000 1.195 553 N HN 0.753 nan 8.380 nan 0.000 0.492 554 R N 1.524 122.085 120.500 0.102 0.000 2.193 554 R HA -0.015 4.324 4.340 -0.001 0.000 0.229 554 R C 0.605 176.936 176.300 0.051 0.000 1.110 554 R CA 1.203 57.341 56.100 0.063 0.000 0.988 554 R CB -0.184 30.135 30.300 0.032 0.000 0.871 554 R HN 0.252 nan 8.270 nan 0.000 0.458 555 S N 0.183 115.910 115.700 0.044 0.000 2.522 555 S HA 0.007 4.476 4.470 -0.001 0.000 0.227 555 S C 1.608 176.206 174.600 -0.004 0.000 0.986 555 S CA 0.621 58.835 58.200 0.024 0.000 0.929 555 S CB 0.007 63.222 63.200 0.025 0.000 0.769 555 S HN 0.442 nan 8.310 nan 0.000 0.529 556 C N 0.982 120.272 119.300 -0.017 0.000 3.544 556 C HA 0.674 5.133 4.460 -0.001 0.000 0.276 556 C C 1.701 176.693 174.990 0.004 0.000 1.526 556 C CA -0.300 58.696 59.018 -0.038 0.000 1.636 556 C CB -1.444 26.237 27.740 -0.098 0.000 1.986 556 C HN 0.651 nan 8.230 nan 0.000 0.666 564 Y N 2.060 122.524 120.300 0.273 0.000 2.682 564 Y HA 0.533 5.083 4.550 -0.001 0.000 0.251 564 Y C 0.967 176.989 175.900 0.203 0.000 1.172 564 Y CA -0.001 58.201 58.100 0.169 0.000 1.186 564 Y CB 1.354 39.856 38.460 0.071 0.000 1.216 564 Y HN 0.768 nan 8.280 nan 0.000 0.540 565 G N 0.549 109.559 108.800 0.351 0.000 2.402 565 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.666 565 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.666 565 G C -1.034 174.080 174.900 0.358 0.000 1.402 565 G CA -1.363 43.990 45.100 0.422 0.000 0.920 565 G HN 0.081 nan 8.290 nan 0.000 0.651 566 K N 1.158 121.773 120.400 0.358 0.000 2.480 566 K HA 0.447 4.767 4.320 -0.001 0.000 0.241 566 K C 0.975 177.638 176.600 0.105 0.000 1.261 566 K CA 0.460 56.882 56.287 0.225 0.000 1.193 566 K CB 0.560 33.168 32.500 0.180 0.000 1.598 566 K HN 0.817 nan 8.250 nan 0.000 0.278 567 G N 0.248 108.940 108.800 -0.180 0.000 3.243 567 G HA2 0.369 4.329 3.960 -0.001 0.000 0.248 567 G HA3 0.369 4.329 3.960 -0.001 0.000 0.248 567 G C -0.748 174.056 174.900 -0.160 0.000 1.267 567 G CA -0.538 44.265 45.100 -0.495 0.000 0.906 567 G HN 0.262 nan 8.290 nan 0.000 0.592 568 T N -2.078 112.354 114.554 -0.202 0.000 2.859 568 T HA 0.653 5.003 4.350 -0.001 0.000 0.281 568 T C -1.266 173.222 174.700 -0.354 0.000 1.005 568 T CA -0.443 61.585 62.100 -0.120 0.000 1.025 568 T CB 1.602 70.423 68.868 -0.079 0.000 0.977 568 T HN 0.326 nan 8.240 nan 0.000 0.458 569 Y N 0.889 120.811 120.300 -0.630 0.000 2.352 569 Y HA 0.624 5.173 4.550 -0.001 0.000 0.339 569 Y C -0.712 174.692 175.900 -0.827 0.000 0.992 569 Y CA -1.282 56.513 58.100 -0.508 0.000 1.100 569 Y CB 1.568 39.854 38.460 -0.290 0.000 1.192 569 Y HN 0.589 nan 8.280 nan 0.000 0.458 570 F N 1.716 121.683 119.950 0.028 0.000 2.547 570 F HA 0.678 5.204 4.527 -0.001 0.000 0.316 570 F C -0.077 175.707 175.800 -0.027 0.000 1.121 570 F CA -1.050 56.959 58.000 0.015 0.000 0.911 570 F CB 1.594 40.558 39.000 -0.059 0.000 1.179 570 F HN 0.474 nan 8.300 nan 0.000 0.443 571 A N 2.341 125.242 122.820 0.134 0.000 2.310 571 A HA 0.590 4.910 4.320 -0.001 0.000 0.299 571 A C 0.737 178.447 177.584 0.210 0.000 1.147 571 A CA -0.485 51.551 52.037 -0.002 0.000 0.818 571 A CB 0.871 19.848 19.000 -0.038 0.000 1.096 571 A HN 0.703 nan 8.150 nan 0.000 0.495 572 V N 1.352 121.340 119.914 0.123 0.000 2.407 572 V HA -0.085 4.034 4.120 -0.001 0.000 0.248 572 V C 0.369 176.645 176.094 0.303 0.000 1.055 572 V CA 1.776 64.193 62.300 0.196 0.000 1.049 572 V CB -0.572 31.313 31.823 0.104 0.000 0.662 572 V HN 0.757 nan 8.190 nan 0.000 0.455 573 D N -1.194 119.309 120.400 0.171 0.000 2.278 573 D HA 0.545 5.185 4.640 -0.001 0.000 0.245 573 D C 0.843 177.009 176.300 -0.224 0.000 1.052 573 D CA 0.373 54.382 54.000 0.016 0.000 0.834 573 D CB 1.933 42.732 40.800 -0.003 0.000 1.194 573 D HN 0.078 nan 8.370 nan 0.000 0.481 574 A N 1.972 124.298 122.820 -0.824 0.000 1.978 574 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 574 A C 2.028 179.284 177.584 -0.547 0.000 1.170 574 A CA 2.035 53.406 52.037 -1.109 0.000 0.636 574 A CB -0.497 17.634 19.000 -1.448 0.000 0.810 574 A HN 0.578 nan 8.150 nan 0.000 0.448 575 S N -1.303 114.163 115.700 -0.390 0.000 2.387 575 S HA -0.309 4.161 4.470 -0.001 0.000 0.230 575 S C 1.881 176.454 174.600 -0.045 0.000 1.035 575 S CA 1.565 59.640 58.200 -0.208 0.000 1.014 575 S CB -0.930 62.202 63.200 -0.114 0.000 0.836 575 S HN 0.681 nan 8.310 nan 0.000 0.466 576 Y N 2.746 122.987 120.300 -0.098 0.000 2.114 576 Y HA -0.157 4.392 4.550 -0.001 0.000 0.284 576 Y C 2.594 178.533 175.900 0.065 0.000 1.143 576 Y CA 1.824 59.924 58.100 -0.000 0.000 1.135 576 Y CB -0.532 37.917 38.460 -0.019 0.000 0.980 576 Y HN 0.292 nan 8.280 nan 0.000 0.499 577 S N 0.268 116.106 115.700 0.230 0.000 2.447 577 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 577 S C 2.044 176.756 174.600 0.186 0.000 1.006 577 S CA 0.741 59.058 58.200 0.195 0.000 0.957 577 S CB -0.539 62.776 63.200 0.191 0.000 0.773 577 S HN 0.602 nan 8.310 nan 0.000 0.507 578 A N 1.334 124.176 122.820 0.037 0.000 2.119 578 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 578 A C 0.931 178.576 177.584 0.102 0.000 1.153 578 A CA 0.539 52.586 52.037 0.016 0.000 0.692 578 A CB -0.273 18.467 19.000 -0.432 0.000 0.799 578 A HN 0.405 nan 8.150 nan 0.000 0.458 579 K N 0.990 121.435 120.400 0.076 0.000 2.524 579 K HA -0.002 4.317 4.320 -0.001 0.000 0.279 579 K C -0.052 176.524 176.600 -0.041 0.000 0.993 579 K CA 0.158 56.439 56.287 -0.010 0.000 1.030 579 K CB 0.375 32.793 32.500 -0.136 0.000 0.891 579 K HN 0.154 nan 8.250 nan 0.000 0.488 580 D N 1.098 121.459 120.400 -0.064 0.000 2.221 580 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 580 D C 1.717 177.931 176.300 -0.142 0.000 0.982 580 D CA 1.609 55.571 54.000 -0.065 0.000 0.857 580 D CB -0.100 40.668 40.800 -0.054 0.000 0.934 580 D HN 0.718 nan 8.370 nan 0.000 0.475 581 T N -2.192 112.172 114.554 -0.317 0.000 2.962 581 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 581 T C 1.645 176.101 174.700 -0.407 0.000 1.088 581 T CA 0.868 62.707 62.100 -0.434 0.000 1.127 581 T CB -0.274 68.207 68.868 -0.646 0.000 0.883 581 T HN 0.121 nan 8.240 nan 0.000 0.493 582 Y N 2.304 122.574 120.300 -0.050 0.000 2.382 582 Y HA 0.339 4.888 4.550 -0.001 0.000 0.292 582 Y C 1.962 177.879 175.900 0.028 0.000 1.151 582 Y CA -0.293 57.784 58.100 -0.039 0.000 1.198 582 Y CB -0.199 38.218 38.460 -0.072 0.000 1.195 582 Y HN 0.240 nan 8.280 nan 0.000 0.530 583 S N 1.316 117.141 115.700 0.208 0.000 3.315 583 S HA 0.211 4.680 4.470 -0.001 0.000 0.195 583 S C -0.190 174.454 174.600 0.073 0.000 1.394 583 S CA -0.858 57.449 58.200 0.177 0.000 0.983 583 S CB -0.107 63.238 63.200 0.242 0.000 1.370 583 S HN 0.199 nan 8.310 nan 0.000 0.491 584 K N 2.532 122.972 120.400 0.067 0.000 2.437 584 K HA 0.082 4.402 4.320 -0.001 0.000 0.277 584 K C -2.543 174.068 176.600 0.017 0.000 1.073 584 K CA -1.271 55.031 56.287 0.024 0.000 1.105 584 K CB -0.034 32.481 32.500 0.025 0.000 0.881 584 K HN 0.214 nan 8.250 nan 0.000 0.475 585 P HA -0.068 nan 4.420 nan 0.000 0.263 585 P C -0.958 176.339 177.300 -0.005 0.000 1.195 585 P CA -0.086 62.988 63.100 -0.042 0.000 0.762 585 P CB 0.558 32.233 31.700 -0.041 0.000 0.799 586 D N 1.101 121.509 120.400 0.014 0.000 2.398 586 D HA -0.013 4.627 4.640 -0.001 0.000 0.264 586 D C 0.970 177.277 176.300 0.011 0.000 1.263 586 D CA -0.271 53.751 54.000 0.037 0.000 1.037 586 D CB -0.368 40.488 40.800 0.093 0.000 1.101 586 D HN 0.221 nan 8.370 nan 0.000 0.551 587 S N -0.599 115.110 115.700 0.015 0.000 2.383 587 S HA -0.241 4.229 4.470 -0.001 0.000 0.229 587 S C 1.238 175.838 174.600 0.000 0.000 1.030 587 S CA 1.373 59.577 58.200 0.006 0.000 1.002 587 S CB -1.012 62.193 63.200 0.009 0.000 0.829 587 S HN 0.631 nan 8.310 nan 0.000 0.467 588 N N 1.192 119.893 118.700 0.001 0.000 2.461 588 N HA 0.341 5.081 4.740 -0.001 0.000 0.188 588 N C 1.094 176.590 175.510 -0.023 0.000 1.134 588 N CA 0.344 53.390 53.050 -0.007 0.000 0.878 588 N CB 0.053 38.539 38.487 -0.002 0.000 0.972 588 N HN 0.571 nan 8.380 nan 0.000 0.456 589 G N 0.973 109.754 108.800 -0.031 0.000 2.141 589 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.242 589 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.242 589 G C -0.039 174.799 174.900 -0.104 0.000 0.982 589 G CA -0.399 44.671 45.100 -0.051 0.000 0.662 589 G HN 0.273 nan 8.290 nan 0.000 0.527 590 R N 0.503 120.929 120.500 -0.123 0.000 2.308 590 R HA 0.532 4.872 4.340 -0.001 0.000 0.305 590 R C 0.313 176.358 176.300 -0.425 0.000 1.053 590 R CA -0.037 55.905 56.100 -0.263 0.000 0.957 590 R CB 0.778 30.955 30.300 -0.204 0.000 1.022 590 R HN 0.257 nan 8.270 nan 0.000 0.461 591 K N 1.668 121.621 120.400 -0.744 0.000 2.221 591 K HA 0.412 4.732 4.320 -0.001 0.000 0.243 591 K C -1.025 174.932 176.600 -1.072 0.000 0.968 591 K CA -0.871 54.900 56.287 -0.859 0.000 0.846 591 K CB 1.728 33.557 32.500 -1.119 0.000 1.141 591 K HN 0.513 nan 8.250 nan 0.000 0.434 592 H N 0.936 119.877 119.070 -0.216 0.000 2.782 592 H HA 0.370 4.926 4.556 -0.001 0.000 0.347 592 H C -0.880 174.604 175.328 0.259 0.000 1.038 592 H CA -0.806 55.267 56.048 0.042 0.000 1.255 592 H CB 1.474 31.230 29.762 -0.010 0.000 1.623 592 H HN 0.525 nan 8.280 nan 0.000 0.525 593 M N 1.020 120.877 119.600 0.429 0.000 2.550 593 M HA 0.601 5.080 4.480 -0.001 0.000 0.292 593 M C -1.803 174.632 176.300 0.225 0.000 1.221 593 M CA -0.922 54.619 55.300 0.401 0.000 0.873 593 M CB 2.390 35.261 32.600 0.453 0.000 1.727 593 M HN 0.384 nan 8.290 nan 0.000 0.459 594 Y N 0.642 121.232 120.300 0.483 0.000 2.352 594 Y HA 0.625 5.175 4.550 -0.001 0.000 0.326 594 Y C -0.141 175.996 175.900 0.396 0.000 1.166 594 Y CA -0.767 57.593 58.100 0.434 0.000 1.182 594 Y CB 1.877 40.665 38.460 0.546 0.000 1.216 594 Y HN 0.468 nan 8.280 nan 0.000 0.474 595 V N 4.026 124.202 119.914 0.436 0.000 2.407 595 V HA 0.438 4.558 4.120 -0.001 0.000 0.278 595 V C -0.524 175.690 176.094 0.200 0.000 1.037 595 V CA -0.668 61.739 62.300 0.180 0.000 0.900 595 V CB 1.037 32.980 31.823 0.200 0.000 0.983 595 V HN 0.503 nan 8.190 nan 0.000 0.459 596 V N 5.529 125.457 119.914 0.025 0.000 2.638 596 V HA 0.481 4.600 4.120 -0.001 0.000 0.306 596 V C -0.094 175.921 176.094 -0.132 0.000 1.052 596 V CA -1.004 61.280 62.300 -0.027 0.000 0.885 596 V CB 2.094 33.823 31.823 -0.157 0.000 0.999 596 V HN 0.810 nan 8.190 nan 0.000 0.424 597 R N 2.821 123.271 120.500 -0.083 0.000 2.248 597 R HA 0.585 4.924 4.340 -0.001 0.000 0.328 597 R C -1.000 175.204 176.300 -0.160 0.000 1.067 597 R CA -0.314 55.737 56.100 -0.082 0.000 0.924 597 R CB 1.247 31.532 30.300 -0.024 0.000 1.013 597 R HN 0.516 nan 8.270 nan 0.000 0.454 598 V N 5.409 125.229 119.914 -0.157 0.000 2.495 598 V HA 0.219 4.339 4.120 -0.001 0.000 0.298 598 V C 0.394 176.458 176.094 -0.050 0.000 1.031 598 V CA -0.826 61.352 62.300 -0.204 0.000 0.871 598 V CB 1.891 33.428 31.823 -0.478 0.000 0.988 598 V HN 0.672 nan 8.190 nan 0.000 0.432 599 L N 4.807 126.055 121.223 0.042 0.000 2.384 599 L HA 0.121 4.461 4.340 -0.001 0.000 0.258 599 L C 1.806 178.668 176.870 -0.013 0.000 1.266 599 L CA -0.016 54.815 54.840 -0.015 0.000 1.162 599 L CB -0.069 41.947 42.059 -0.072 0.000 1.375 599 L HN 0.969 nan 8.230 nan 0.000 0.420 600 T N -2.169 112.333 114.554 -0.086 0.000 2.904 600 T HA 0.091 4.440 4.350 -0.001 0.000 0.267 600 T C 1.481 176.274 174.700 0.154 0.000 1.059 600 T CA 0.413 62.468 62.100 -0.075 0.000 1.137 600 T CB -0.016 68.535 68.868 -0.527 0.000 0.879 600 T HN 0.659 nan 8.240 nan 0.000 0.467 601 G N 1.218 110.087 108.800 0.114 0.000 2.611 601 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.301 601 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.301 601 G C -0.125 174.909 174.900 0.224 0.000 1.233 601 G CA 0.036 45.219 45.100 0.137 0.000 0.993 601 G HN 0.848 nan 8.290 nan 0.000 0.553 602 V N 1.886 121.918 119.914 0.197 0.000 2.439 602 V HA 0.662 4.782 4.120 -0.001 0.000 0.282 602 V C 0.262 176.572 176.094 0.360 0.000 1.039 602 V CA 0.468 62.862 62.300 0.158 0.000 0.913 602 V CB 0.480 32.384 31.823 0.135 0.000 0.983 602 V HN 0.956 nan 8.190 nan 0.000 0.460 603 F N 2.026 122.129 119.950 0.255 0.000 2.631 603 F HA 0.939 5.465 4.527 -0.001 0.000 0.328 603 F C -0.241 175.379 175.800 -0.301 0.000 1.067 603 F CA -0.875 57.177 58.000 0.086 0.000 0.969 603 F CB 2.032 41.156 39.000 0.206 0.000 1.332 603 F HN 0.427 nan 8.300 nan 0.000 0.490 604 T N -0.360 114.051 114.554 -0.239 0.000 2.792 604 T HA 0.281 4.630 4.350 -0.001 0.000 0.303 604 T C -1.631 172.974 174.700 -0.160 0.000 1.310 604 T CA -0.963 60.849 62.100 -0.481 0.000 1.007 604 T CB 1.695 69.789 68.868 -1.291 0.000 1.335 604 T HN 0.920 nan 8.240 nan 0.000 0.504 605 K N 1.177 121.500 120.400 -0.128 0.000 2.412 605 K HA 0.446 4.765 4.320 -0.001 0.000 0.281 605 K C 0.651 177.257 176.600 0.009 0.000 1.027 605 K CA -0.061 56.195 56.287 -0.052 0.000 0.989 605 K CB 0.052 32.544 32.500 -0.014 0.000 0.935 605 K HN 0.687 nan 8.250 nan 0.000 0.475 606 G N 2.922 111.779 108.800 0.094 0.000 2.588 606 G HA2 0.434 4.394 3.960 -0.001 0.000 0.281 606 G HA3 0.434 4.394 3.960 -0.001 0.000 0.281 606 G C -0.834 174.251 174.900 0.308 0.000 1.236 606 G CA -0.607 44.631 45.100 0.230 0.000 0.969 606 G HN 0.834 nan 8.290 nan 0.000 0.504 607 R N -2.157 118.475 120.500 0.220 0.000 2.712 607 R HA 0.634 4.973 4.340 -0.001 0.000 0.272 607 R C -0.599 175.730 176.300 0.049 0.000 1.032 607 R CA -0.662 55.489 56.100 0.084 0.000 0.874 607 R CB 0.696 31.030 30.300 0.056 0.000 1.256 607 R HN 0.883 nan 8.270 nan 0.000 0.468 608 A N 0.318 123.122 122.820 -0.026 0.000 2.483 608 A HA 0.474 4.794 4.320 -0.001 0.000 0.238 608 A C 1.377 178.987 177.584 0.043 0.000 1.070 608 A CA 0.936 52.974 52.037 0.003 0.000 0.770 608 A CB -0.470 18.509 19.000 -0.035 0.000 1.008 608 A HN 1.724 nan 8.150 nan 0.000 0.497 609 G N 0.311 109.154 108.800 0.072 0.000 2.225 609 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.254 609 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.254 609 G C 0.265 175.209 174.900 0.073 0.000 0.988 609 G CA 0.197 45.335 45.100 0.064 0.000 0.625 609 G HN 0.868 nan 8.290 nan 0.000 0.527 610 L N 1.294 122.571 121.223 0.090 0.000 2.540 610 L HA 0.243 4.583 4.340 -0.001 0.000 0.276 610 L C 2.115 179.028 176.870 0.071 0.000 1.212 610 L CA 0.563 55.418 54.840 0.026 0.000 0.893 610 L CB 1.009 43.059 42.059 -0.016 0.000 1.138 610 L HN 0.390 nan 8.230 nan 0.000 0.491 611 V N -0.887 119.002 119.914 -0.041 0.000 3.621 611 V HA 0.176 4.295 4.120 -0.001 0.000 0.263 611 V C 0.756 176.739 176.094 -0.184 0.000 1.272 611 V CA 0.772 63.080 62.300 0.013 0.000 1.080 611 V CB 0.408 32.245 31.823 0.023 0.000 0.816 611 V HN 0.882 nan 8.190 nan 0.000 0.451 612 T N -2.906 111.360 114.554 -0.481 0.000 2.812 612 T HA 0.711 5.060 4.350 -0.001 0.000 0.294 612 T C -3.310 170.816 174.700 -0.957 0.000 1.159 612 T CA -1.962 59.709 62.100 -0.715 0.000 1.008 612 T CB 1.901 70.691 68.868 -0.130 0.000 1.289 612 T HN 0.087 nan 8.240 nan 0.000 0.514 613 P HA 0.416 nan 4.420 nan 0.000 0.274 613 P C -2.624 174.634 177.300 -0.070 0.000 1.246 613 P CA -1.284 61.615 63.100 -0.336 0.000 0.795 613 P CB -0.693 31.054 31.700 0.079 0.000 1.006 614 P HA 0.140 nan 4.420 nan 0.000 0.270 614 P C -2.299 175.140 177.300 0.232 0.000 1.223 614 P CA -1.151 62.031 63.100 0.136 0.000 0.785 614 P CB -1.113 30.685 31.700 0.164 0.000 0.923 615 P HA 0.056 nan 4.420 nan 0.000 0.271 615 P C 0.348 177.602 177.300 -0.078 0.000 1.218 615 P CA 0.089 63.190 63.100 0.001 0.000 0.780 615 P CB 0.893 32.578 31.700 -0.025 0.000 0.901 616 K N 1.187 121.344 120.400 -0.406 0.000 2.097 616 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 616 K C 0.632 177.089 176.600 -0.239 0.000 1.050 616 K CA 1.345 57.197 56.287 -0.725 0.000 0.938 616 K CB -0.118 31.913 32.500 -0.782 0.000 0.718 616 K HN 0.481 nan 8.250 nan 0.000 0.442 617 N N 0.006 118.611 118.700 -0.158 0.000 2.410 617 N HA 0.110 4.849 4.740 -0.001 0.000 0.287 617 N C -2.340 173.097 175.510 -0.122 0.000 1.044 617 N CA -1.734 51.257 53.050 -0.097 0.000 0.881 617 N CB 1.962 40.414 38.487 -0.058 0.000 1.405 617 N HN -0.241 nan 8.380 nan 0.000 0.490 618 P HA -0.102 nan 4.420 nan 0.000 0.236 618 P C -0.023 177.085 177.300 -0.319 0.000 1.172 618 P CA 1.068 64.013 63.100 -0.259 0.000 0.759 618 P CB 0.189 31.698 31.700 -0.317 0.000 0.843 619 H N -1.784 117.281 119.070 -0.009 0.000 2.592 619 H HA 0.152 4.708 4.556 -0.001 0.000 0.265 619 H C 0.508 175.824 175.328 -0.019 0.000 0.955 619 H CA 0.197 56.238 56.048 -0.011 0.000 1.175 619 H CB 0.071 29.826 29.762 -0.010 0.000 1.433 619 H HN 0.129 nan 8.280 nan 0.000 0.537 620 N N 2.306 121.032 118.700 0.044 0.000 2.898 620 N HA 0.092 4.832 4.740 -0.001 0.000 0.245 620 N C -1.995 173.503 175.510 -0.021 0.000 1.185 620 N CA -2.098 50.956 53.050 0.007 0.000 0.879 620 N CB 1.058 39.537 38.487 -0.013 0.000 1.157 620 N HN -0.006 nan 8.380 nan 0.000 0.503 621 P HA -0.022 nan 4.420 nan 0.000 0.234 621 P C 0.716 178.008 177.300 -0.015 0.000 1.167 621 P CA 0.941 64.031 63.100 -0.016 0.000 0.763 621 P CB 0.102 31.800 31.700 -0.004 0.000 0.835 622 T N -5.398 109.145 114.554 -0.018 0.000 3.040 622 T HA 0.083 4.433 4.350 -0.001 0.000 0.250 622 T C 0.491 175.171 174.700 -0.035 0.000 1.058 622 T CA -0.134 61.956 62.100 -0.017 0.000 0.988 622 T CB -0.529 68.329 68.868 -0.016 0.000 0.993 622 T HN -0.140 nan 8.240 nan 0.000 0.519 623 D N 1.770 122.137 120.400 -0.055 0.000 2.393 623 D HA 0.344 4.984 4.640 -0.001 0.000 0.232 623 D C -0.404 175.824 176.300 -0.119 0.000 1.192 623 D CA -0.448 53.501 54.000 -0.086 0.000 0.882 623 D CB -0.004 40.738 40.800 -0.097 0.000 1.038 623 D HN 0.378 nan 8.370 nan 0.000 0.499 624 L N 3.168 124.340 121.223 -0.085 0.000 2.334 624 L HA 0.436 4.775 4.340 -0.001 0.000 0.275 624 L C 0.564 177.400 176.870 -0.056 0.000 1.036 624 L CA -1.194 53.624 54.840 -0.037 0.000 0.807 624 L CB 0.841 42.940 42.059 0.066 0.000 1.231 624 L HN 0.229 nan 8.230 nan 0.000 0.438 625 F N 0.745 120.718 119.950 0.039 0.000 2.586 625 F HA -0.085 4.441 4.527 -0.001 0.000 0.335 625 F C 1.625 177.499 175.800 0.124 0.000 1.210 625 F CA 0.432 58.474 58.000 0.071 0.000 1.359 625 F CB 0.275 39.325 39.000 0.084 0.000 1.142 625 F HN 0.544 nan 8.300 nan 0.000 0.606 626 D N -0.591 120.033 120.400 0.374 0.000 2.271 626 D HA 0.017 4.656 4.640 -0.001 0.000 0.206 626 D C 0.433 176.960 176.300 0.379 0.000 0.967 626 D CA 0.971 55.157 54.000 0.309 0.000 0.867 626 D CB 0.234 41.164 40.800 0.217 0.000 0.960 626 D HN 0.396 nan 8.370 nan 0.000 0.509 627 S N -0.478 115.474 115.700 0.420 0.000 2.615 627 S HA 0.557 5.027 4.470 -0.001 0.000 0.269 627 S C -0.683 174.158 174.600 0.401 0.000 1.161 627 S CA -0.891 57.565 58.200 0.427 0.000 0.817 627 S CB 2.129 65.539 63.200 0.350 0.000 1.131 627 S HN -0.033 nan 8.310 nan 0.000 0.467 628 V N -1.847 118.272 119.914 0.342 0.000 3.113 628 V HA 1.003 5.122 4.120 -0.001 0.000 0.316 628 V C -0.236 175.831 176.094 -0.044 0.000 1.125 628 V CA -0.213 62.191 62.300 0.173 0.000 1.026 628 V CB 1.244 33.181 31.823 0.191 0.000 1.080 628 V HN 1.287 nan 8.190 nan 0.000 0.444 629 T N -0.215 114.206 114.554 -0.222 0.000 2.812 629 T HA 0.359 4.708 4.350 -0.001 0.000 0.294 629 T C 0.652 174.978 174.700 -0.623 0.000 1.159 629 T CA 0.005 61.759 62.100 -0.577 0.000 1.008 629 T CB 1.820 70.148 68.868 -0.900 0.000 1.289 629 T HN 1.107 nan 8.240 nan 0.000 0.514 630 N N 1.897 120.085 118.700 -0.854 0.000 2.354 630 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 630 N C 0.227 175.495 175.510 -0.404 0.000 1.021 630 N CA 0.608 53.073 53.050 -0.976 0.000 0.887 630 N CB -0.029 37.938 38.487 -0.867 0.000 0.974 630 N HN 0.545 nan 8.380 nan 0.000 0.437 631 N N 0.082 118.580 118.700 -0.335 0.000 2.616 631 N HA 0.025 4.764 4.740 -0.001 0.000 0.281 631 N C 0.173 175.603 175.510 -0.134 0.000 1.145 631 N CA 0.050 52.997 53.050 -0.170 0.000 0.919 631 N CB 1.673 40.080 38.487 -0.134 0.000 1.509 631 N HN 0.141 nan 8.380 nan 0.000 0.537 632 T N 0.735 115.275 114.554 -0.024 0.000 2.904 632 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 632 T C 1.707 176.497 174.700 0.150 0.000 1.059 632 T CA 0.811 62.989 62.100 0.131 0.000 1.137 632 T CB 0.198 69.133 68.868 0.112 0.000 0.879 632 T HN 0.582 nan 8.240 nan 0.000 0.467 633 R N 0.995 121.533 120.500 0.062 0.000 2.090 633 R HA 0.106 4.446 4.340 -0.001 0.000 0.228 633 R C 0.908 177.238 176.300 0.050 0.000 1.110 633 R CA 1.318 57.453 56.100 0.058 0.000 0.973 633 R CB -0.122 30.196 30.300 0.031 0.000 0.869 633 R HN 0.339 nan 8.270 nan 0.000 0.440 634 S N 1.110 116.813 115.700 0.005 0.000 2.293 634 S HA 0.400 4.870 4.470 -0.001 0.000 0.154 634 S C -2.700 171.843 174.600 -0.095 0.000 1.602 634 S CA -1.606 56.583 58.200 -0.018 0.000 1.260 634 S CB 1.214 64.409 63.200 -0.009 0.000 1.270 634 S HN 0.104 nan 8.310 nan 0.000 0.416 635 P HA 0.266 nan 4.420 nan 0.000 0.271 635 P C 0.169 177.278 177.300 -0.317 0.000 1.220 635 P CA -0.249 62.609 63.100 -0.403 0.000 0.768 635 P CB 0.660 31.920 31.700 -0.734 0.000 0.848 636 K N 2.666 122.852 120.400 -0.356 0.000 2.360 636 K HA 0.234 4.553 4.320 -0.001 0.000 0.196 636 K C 0.003 176.370 176.600 -0.389 0.000 1.049 636 K CA 0.100 56.224 56.287 -0.273 0.000 1.049 636 K CB -0.085 32.302 32.500 -0.189 0.000 0.881 636 K HN 0.327 nan 8.250 nan 0.000 0.542 637 L N -2.037 118.867 121.223 -0.533 0.000 2.518 637 L HA 0.653 4.992 4.340 -0.001 0.000 0.257 637 L C -1.306 175.162 176.870 -0.670 0.000 0.980 637 L CA -1.022 53.531 54.840 -0.478 0.000 0.837 637 L CB 1.056 42.837 42.059 -0.463 0.000 1.410 637 L HN -0.160 nan 8.230 nan 0.000 0.410 638 F N 0.363 120.152 119.950 -0.269 0.000 2.576 638 F HA 0.846 5.373 4.527 -0.001 0.000 0.313 638 F C -0.428 175.209 175.800 -0.272 0.000 1.078 638 F CA -0.942 56.904 58.000 -0.257 0.000 0.921 638 F CB 2.736 41.620 39.000 -0.193 0.000 1.232 638 F HN 0.309 nan 8.300 nan 0.000 0.459 639 V N 3.573 123.396 119.914 -0.152 0.000 2.444 639 V HA 0.619 4.739 4.120 -0.001 0.000 0.294 639 V C -0.596 175.337 176.094 -0.267 0.000 1.022 639 V CA -0.858 61.154 62.300 -0.479 0.000 0.850 639 V CB 1.572 32.916 31.823 -0.797 0.000 0.992 639 V HN 0.627 nan 8.190 nan 0.000 0.426 640 V N 1.490 121.270 119.914 -0.224 0.000 2.881 640 V HA 0.669 4.788 4.120 -0.001 0.000 0.316 640 V C -0.209 175.673 176.094 -0.354 0.000 1.070 640 V CA -0.311 61.956 62.300 -0.056 0.000 0.976 640 V CB 1.997 33.916 31.823 0.161 0.000 1.038 640 V HN 0.607 nan 8.190 nan 0.000 0.446 641 F N 0.509 120.432 119.950 -0.045 0.000 2.746 641 F HA 0.582 5.109 4.527 -0.001 0.000 0.320 641 F C 0.073 175.455 175.800 -0.697 0.000 1.097 641 F CA -0.256 57.516 58.000 -0.381 0.000 1.195 641 F CB 0.510 39.186 39.000 -0.540 0.000 1.056 641 F HN 0.362 nan 8.300 nan 0.000 0.562 642 F N -0.177 119.916 119.950 0.238 0.000 2.611 642 F HA 0.349 4.876 4.527 -0.001 0.000 0.324 642 F C 1.037 176.935 175.800 0.163 0.000 1.061 642 F CA -1.206 56.901 58.000 0.178 0.000 0.954 642 F CB 0.633 39.721 39.000 0.146 0.000 1.301 642 F HN -0.312 nan 8.300 nan 0.000 0.482 643 D N 0.026 120.636 120.400 0.351 0.000 2.269 643 D HA -0.087 4.553 4.640 -0.001 0.000 0.208 643 D C 0.996 177.445 176.300 0.249 0.000 0.963 643 D CA 1.074 55.229 54.000 0.259 0.000 0.864 643 D CB -0.196 40.730 40.800 0.210 0.000 0.936 643 D HN 0.452 nan 8.370 nan 0.000 0.505 644 N N 0.019 118.861 118.700 0.237 0.000 2.279 644 N HA -0.010 4.729 4.740 -0.001 0.000 0.226 644 N C 0.785 176.436 175.510 0.235 0.000 1.126 644 N CA 0.021 53.192 53.050 0.202 0.000 0.846 644 N CB 0.035 38.579 38.487 0.094 0.000 1.050 644 N HN 0.128 nan 8.380 nan 0.000 0.502 645 Q N -0.322 119.639 119.800 0.268 0.000 2.282 645 Q HA 0.412 4.751 4.340 -0.001 0.000 0.206 645 Q C -0.556 175.610 176.000 0.278 0.000 0.878 645 Q CA -0.092 55.853 55.803 0.236 0.000 0.944 645 Q CB 0.787 29.649 28.738 0.207 0.000 1.100 645 Q HN 0.449 nan 8.270 nan 0.000 0.509 646 A N 0.609 123.595 122.820 0.278 0.000 2.476 646 A HA 0.398 4.718 4.320 -0.001 0.000 0.280 646 A C -2.018 175.582 177.584 0.027 0.000 1.081 646 A CA -0.482 51.547 52.037 -0.013 0.000 0.753 646 A CB 0.512 19.372 19.000 -0.232 0.000 1.248 646 A HN 0.264 nan 8.150 nan 0.000 0.424 647 Y N 5.458 125.500 120.300 -0.429 0.000 2.335 647 Y HA 0.550 5.099 4.550 -0.001 0.000 0.339 647 Y C -2.309 173.558 175.900 -0.055 0.000 0.987 647 Y CA -2.451 55.461 58.100 -0.314 0.000 1.140 647 Y CB 1.789 39.867 38.460 -0.637 0.000 1.173 647 Y HN 0.485 nan 8.280 nan 0.000 0.486 648 P HA 0.025 nan 4.420 nan 0.000 0.268 648 P C -0.212 176.809 177.300 -0.465 0.000 1.282 648 P CA 0.459 63.371 63.100 -0.313 0.000 0.880 648 P CB 1.112 32.501 31.700 -0.517 0.000 0.971 649 E N 2.832 122.988 120.200 -0.073 0.000 2.127 649 E HA -0.021 4.328 4.350 -0.001 0.000 0.191 649 E C -0.358 176.002 176.600 -0.400 0.000 0.964 649 E CA 0.641 57.000 56.400 -0.069 0.000 0.832 649 E CB 0.209 29.988 29.700 0.132 0.000 0.790 649 E HN 0.399 nan 8.360 nan 0.000 0.465 650 Y N -0.430 119.970 120.300 0.167 0.000 2.524 650 Y HA 0.400 4.949 4.550 -0.001 0.000 0.347 650 Y C -0.931 175.041 175.900 0.120 0.000 1.005 650 Y CA -1.108 57.058 58.100 0.110 0.000 1.025 650 Y CB 1.756 40.258 38.460 0.070 0.000 1.275 650 Y HN -0.065 nan 8.280 nan 0.000 0.460 651 L N 4.342 125.662 121.223 0.161 0.000 2.305 651 L HA 0.659 4.998 4.340 -0.001 0.000 0.284 651 L C -1.361 175.507 176.870 -0.003 0.000 1.013 651 L CA -0.461 54.337 54.840 -0.069 0.000 0.819 651 L CB 0.703 42.645 42.059 -0.195 0.000 1.227 651 L HN 0.534 nan 8.230 nan 0.000 0.417 652 I N 4.721 125.280 120.570 -0.018 0.000 2.312 652 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 652 I C -0.179 175.983 176.117 0.075 0.000 1.008 652 I CA -0.322 60.945 61.300 -0.056 0.000 1.226 652 I CB 1.373 39.220 38.000 -0.255 0.000 1.371 652 I HN 0.565 nan 8.210 nan 0.000 0.468 653 T N 7.303 121.874 114.554 0.030 0.000 2.767 653 T HA 0.639 4.989 4.350 -0.001 0.000 0.288 653 T C -0.462 174.257 174.700 0.032 0.000 0.963 653 T CA -0.261 61.805 62.100 -0.056 0.000 1.019 653 T CB 0.519 69.350 68.868 -0.062 0.000 0.923 653 T HN 0.459 nan 8.240 nan 0.000 0.468 654 F N -0.439 119.378 119.950 -0.222 0.000 2.711 654 F HA 0.814 5.340 4.527 -0.001 0.000 0.313 654 F C -0.526 175.272 175.800 -0.004 0.000 1.141 654 F CA -1.270 56.669 58.000 -0.102 0.000 0.941 654 F CB 1.273 40.201 39.000 -0.119 0.000 1.349 654 F HN 0.538 nan 8.300 nan 0.000 0.464 655 T N -0.309 114.369 114.554 0.206 0.000 2.906 655 T HA 0.852 5.201 4.350 -0.001 0.000 0.295 655 T C -0.294 174.591 174.700 0.309 0.000 1.061 655 T CA -0.393 61.775 62.100 0.112 0.000 1.000 655 T CB 1.445 70.330 68.868 0.030 0.000 1.103 655 T HN 1.298 nan 8.240 nan 0.000 0.486 656 A N 0.000 122.932 122.820 0.187 0.000 2.254 656 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 656 A CA 0.000 52.038 52.037 0.003 0.000 0.836 656 A CB 0.000 19.013 19.000 0.022 0.000 0.831 656 A HN 0.000 nan 8.150 nan 0.000 0.486