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 2a9n_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESXGG NLVQPGGSLR LScAASGXFT FGSXXXXXFS MSWVRQAPGG DATA SEQUENCE GLEWVAGLSA RXXXSSLTHY ADSVKGRFTI SRDNAKNSVY LQMNSLRVED DATA SEQUENCE TAVYYcARRS YDSSGYXXXX XXXXXXXXAG HFYSYMDVWG QGTLVTVS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.042 176.000 0.070 0.000 1.003 1 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 1 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 2 V N -1.097 118.868 119.914 0.084 0.000 2.837 2 V HA 0.969 5.088 4.120 -0.001 0.000 0.310 2 V C -0.230 175.932 176.094 0.113 0.000 1.059 2 V CA 0.256 62.654 62.300 0.162 0.000 1.004 2 V CB 1.223 33.145 31.823 0.165 0.000 1.045 2 V HN 1.688 nan 8.190 nan 0.000 0.465 3 Q N 2.243 122.127 119.800 0.140 0.000 2.702 3 Q HA 0.616 4.955 4.340 -0.001 0.000 0.289 3 Q C -2.085 173.922 176.000 0.012 0.000 0.923 3 Q CA -1.043 54.803 55.803 0.072 0.000 0.787 3 Q CB 2.092 30.854 28.738 0.040 0.000 1.476 3 Q HN 0.716 nan 8.270 nan 0.000 0.402 4 L N 1.405 122.622 121.223 -0.010 0.000 2.296 4 L HA 0.671 5.010 4.340 -0.001 0.000 0.286 4 L C -0.825 176.033 176.870 -0.020 0.000 1.023 4 L CA -1.179 53.612 54.840 -0.081 0.000 0.812 4 L CB 1.957 43.962 42.059 -0.089 0.000 1.223 4 L HN 0.452 nan 8.230 nan 0.000 0.421 5 V N 2.793 122.687 119.914 -0.033 0.000 2.384 5 V HA 0.333 4.453 4.120 -0.001 0.000 0.287 5 V C -0.093 176.029 176.094 0.048 0.000 1.020 5 V CA -0.746 61.564 62.300 0.016 0.000 0.850 5 V CB 1.478 33.306 31.823 0.007 0.000 0.987 5 V HN 0.712 nan 8.190 nan 0.000 0.436 6 E N 3.122 123.373 120.200 0.085 0.000 2.214 6 E HA 0.752 5.101 4.350 -0.001 0.000 0.274 6 E C -0.377 176.286 176.600 0.106 0.000 0.977 6 E CA -0.456 56.023 56.400 0.131 0.000 0.827 6 E CB 2.160 31.966 29.700 0.177 0.000 1.130 6 E HN 0.807 nan 8.360 nan 0.000 0.394 10 G N 0.360 109.136 108.800 -0.041 0.000 2.163 10 G HA2 0.331 4.291 3.960 -0.001 0.000 0.239 10 G HA3 0.331 4.291 3.960 -0.001 0.000 0.239 10 G C -0.250 174.627 174.900 -0.039 0.000 1.148 10 G CA 1.007 46.080 45.100 -0.045 0.000 0.880 10 G HN 0.585 nan 8.290 nan 0.000 0.466 11 N N -0.020 118.652 118.700 -0.047 0.000 3.043 11 N HA 0.163 4.903 4.740 -0.001 0.000 0.243 11 N C -0.995 174.497 175.510 -0.030 0.000 1.347 11 N CA -1.072 51.957 53.050 -0.036 0.000 0.896 11 N CB 1.243 39.704 38.487 -0.044 0.000 1.501 11 N HN 0.376 nan 8.380 nan 0.000 0.504 12 L N 3.468 124.680 121.223 -0.018 0.000 2.477 12 L HA 0.349 4.689 4.340 -0.001 0.000 0.272 12 L C -0.635 176.222 176.870 -0.021 0.000 1.157 12 L CA 0.471 55.303 54.840 -0.012 0.000 0.889 12 L CB -0.281 41.774 42.059 -0.007 0.000 1.158 12 L HN 0.460 nan 8.230 nan 0.000 0.473 13 V N 2.818 122.720 119.914 -0.019 0.000 3.130 13 V HA 0.544 4.663 4.120 -0.001 0.000 0.310 13 V C -0.385 175.701 176.094 -0.014 0.000 1.158 13 V CA -1.136 61.150 62.300 -0.024 0.000 1.029 13 V CB 1.890 33.689 31.823 -0.041 0.000 1.057 13 V HN 0.698 nan 8.190 nan 0.000 0.436 14 Q N 1.698 121.489 119.800 -0.015 0.000 2.382 14 Q HA 0.556 4.895 4.340 -0.001 0.000 0.229 14 Q C -2.610 173.387 176.000 -0.004 0.000 1.006 14 Q CA -1.625 54.173 55.803 -0.008 0.000 0.916 14 Q CB 0.853 29.584 28.738 -0.010 0.000 1.235 14 Q HN 0.726 nan 8.270 nan 0.000 0.512 15 P HA 0.252 nan 4.420 nan 0.000 0.282 15 P C -0.110 177.191 177.300 0.002 0.000 1.274 15 P CA 0.452 63.556 63.100 0.007 0.000 0.770 15 P CB 0.887 32.593 31.700 0.010 0.000 0.867 16 G N 2.179 110.981 108.800 0.004 0.000 2.238 16 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 16 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 16 G C 0.588 175.482 174.900 -0.010 0.000 0.996 16 G CA -0.252 44.848 45.100 -0.001 0.000 0.632 16 G HN 0.853 nan 8.290 nan 0.000 0.503 17 G N 0.575 109.365 108.800 -0.017 0.000 2.594 17 G HA2 0.573 4.533 3.960 -0.001 0.000 0.243 17 G HA3 0.573 4.533 3.960 -0.001 0.000 0.243 17 G C 0.633 175.505 174.900 -0.047 0.000 1.229 17 G CA 1.236 46.317 45.100 -0.032 0.000 0.843 17 G HN 1.625 nan 8.290 nan 0.000 0.578 18 S N -0.440 115.220 115.700 -0.066 0.000 2.738 18 S HA 0.817 5.287 4.470 -0.001 0.000 0.284 18 S C -0.485 174.038 174.600 -0.130 0.000 1.146 18 S CA -0.803 57.338 58.200 -0.099 0.000 0.997 18 S CB 1.688 64.831 63.200 -0.094 0.000 1.081 18 S HN 0.928 nan 8.310 nan 0.000 0.553 19 L N -0.005 121.108 121.223 -0.184 0.000 2.781 19 L HA 0.446 4.785 4.340 -0.001 0.000 0.256 19 L C -1.320 175.391 176.870 -0.266 0.000 0.930 19 L CA -0.397 54.318 54.840 -0.208 0.000 0.967 19 L CB 1.801 43.727 42.059 -0.223 0.000 1.551 19 L HN 0.875 nan 8.230 nan 0.000 0.445 20 R N 4.990 125.356 120.500 -0.223 0.000 2.360 20 R HA 0.621 4.960 4.340 -0.001 0.000 0.318 20 R C -1.514 174.674 176.300 -0.187 0.000 0.950 20 R CA -0.529 55.437 56.100 -0.224 0.000 0.837 20 R CB 1.065 31.243 30.300 -0.204 0.000 1.165 20 R HN 0.614 nan 8.270 nan 0.000 0.458 21 L N 1.984 123.071 121.223 -0.227 0.000 2.416 21 L HA 0.491 4.830 4.340 -0.001 0.000 0.262 21 L C 0.402 177.348 176.870 0.127 0.000 1.093 21 L CA -0.642 54.126 54.840 -0.121 0.000 0.801 21 L CB 1.678 43.546 42.059 -0.319 0.000 1.191 21 L HN 0.655 nan 8.230 nan 0.000 0.459 22 S N 0.123 115.994 115.700 0.285 0.000 2.546 22 S HA 0.491 4.960 4.470 -0.001 0.000 0.274 22 S C -1.261 173.570 174.600 0.386 0.000 1.121 22 S CA -0.720 57.733 58.200 0.422 0.000 0.887 22 S CB 1.884 65.312 63.200 0.381 0.000 1.094 22 S HN 0.738 nan 8.310 nan 0.000 0.474 23 c N 3.978 122.764 118.600 0.310 0.000 2.654 23 c HA 0.821 5.390 4.570 -0.001 0.000 0.315 23 c C 0.257 174.400 174.090 0.087 0.000 1.054 23 c CA 0.138 56.560 56.329 0.156 0.000 1.419 23 c CB -0.739 41.774 42.510 0.005 0.000 1.889 23 c HN 1.190 nan 8.230 nan 0.000 0.447 24 A N 4.176 126.998 122.820 0.002 0.000 2.306 24 A HA 0.866 5.186 4.320 -0.001 0.000 0.314 24 A C 0.201 177.621 177.584 -0.274 0.000 1.164 24 A CA 0.041 52.030 52.037 -0.080 0.000 0.822 24 A CB 0.886 19.866 19.000 -0.033 0.000 1.130 24 A HN 1.665 nan 8.150 nan 0.000 0.496 25 A N 1.644 124.200 122.820 -0.441 0.000 2.306 25 A HA 0.767 5.087 4.320 -0.001 0.000 0.314 25 A C 0.219 177.469 177.584 -0.556 0.000 1.164 25 A CA 0.094 51.656 52.037 -0.792 0.000 0.822 25 A CB 0.506 18.681 19.000 -1.376 0.000 1.130 25 A HN 1.937 nan 8.150 nan 0.000 0.496 26 S N 0.494 115.886 115.700 -0.513 0.000 2.548 26 S HA 0.877 5.346 4.470 -0.001 0.000 0.276 26 S C -0.068 174.434 174.600 -0.164 0.000 1.129 26 S CA -0.080 57.951 58.200 -0.282 0.000 0.931 26 S CB 1.075 64.192 63.200 -0.138 0.000 1.068 26 S HN 2.748 nan 8.310 nan 0.000 0.480 30 T N 2.604 117.339 114.554 0.302 0.000 2.743 30 T HA 0.292 4.642 4.350 -0.001 0.000 0.292 30 T C 0.348 175.288 174.700 0.400 0.000 0.972 30 T CA -0.228 61.977 62.100 0.176 0.000 0.967 30 T CB 0.741 69.685 68.868 0.127 0.000 0.926 30 T HN 0.657 nan 8.240 nan 0.000 0.459 31 F N 2.044 122.033 119.950 0.065 0.000 2.325 31 F HA 0.038 4.564 4.527 -0.002 0.000 0.299 31 F C 2.392 178.276 175.800 0.140 0.000 1.090 31 F CA 0.138 58.237 58.000 0.165 0.000 1.392 31 F CB 0.202 39.182 39.000 -0.033 0.000 1.053 31 F HN 0.776 nan 8.300 nan 0.000 0.521 32 G N -0.456 108.453 108.800 0.181 0.000 2.479 32 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 32 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 32 G C 0.917 175.806 174.900 -0.018 0.000 1.115 32 G CA 0.800 45.914 45.100 0.024 0.000 0.757 32 G HN 0.341 nan 8.290 nan 0.000 0.560 40 S N 2.010 117.695 115.700 -0.026 0.000 2.632 40 S HA 0.892 5.361 4.470 -0.001 0.000 0.271 40 S C -0.330 174.189 174.600 -0.135 0.000 1.260 40 S CA -0.300 57.765 58.200 -0.224 0.000 1.010 40 S CB 0.700 63.649 63.200 -0.418 0.000 0.965 40 S HN 0.684 nan 8.310 nan 0.000 0.534 41 M N -0.265 119.213 119.600 -0.204 0.000 2.622 41 M HA 0.832 5.311 4.480 -0.001 0.000 0.276 41 M C -0.881 175.304 176.300 -0.191 0.000 1.265 41 M CA -0.550 54.627 55.300 -0.205 0.000 0.850 41 M CB 1.289 33.712 32.600 -0.294 0.000 1.720 41 M HN 0.269 nan 8.290 nan 0.000 0.465 42 S N -0.589 114.973 115.700 -0.230 0.000 2.667 42 S HA 0.817 5.287 4.470 -0.001 0.000 0.292 42 S C -2.036 172.406 174.600 -0.264 0.000 1.126 42 S CA -0.604 57.529 58.200 -0.111 0.000 0.881 42 S CB 1.230 64.460 63.200 0.049 0.000 1.132 42 S HN 0.738 nan 8.310 nan 0.000 0.492 43 W N 1.180 122.453 121.300 -0.045 0.000 2.554 43 W HA 0.633 5.292 4.660 -0.001 0.000 0.324 43 W C -1.266 175.261 176.519 0.013 0.000 1.018 43 W CA -0.548 56.802 57.345 0.008 0.000 1.243 43 W CB 1.430 30.902 29.460 0.020 0.000 1.345 43 W HN 0.325 nan 8.180 nan 0.000 0.441 44 V N 5.415 125.551 119.914 0.369 0.000 2.495 44 V HA 0.566 4.686 4.120 -0.001 0.000 0.298 44 V C 0.192 176.510 176.094 0.374 0.000 1.031 44 V CA -1.105 61.414 62.300 0.365 0.000 0.871 44 V CB 1.320 33.425 31.823 0.469 0.000 0.988 44 V HN 0.514 nan 8.190 nan 0.000 0.432 45 R N 4.305 124.881 120.500 0.127 0.000 2.828 45 R HA 0.683 5.022 4.340 -0.001 0.000 0.264 45 R C -1.075 175.244 176.300 0.033 0.000 1.022 45 R CA -0.818 55.205 56.100 -0.128 0.000 1.021 45 R CB 2.158 31.940 30.300 -0.863 0.000 1.163 45 R HN 0.756 nan 8.270 nan 0.000 0.494 46 Q N 1.710 121.520 119.800 0.015 0.000 2.650 46 Q HA 0.408 4.748 4.340 -0.001 0.000 0.239 46 Q C -1.254 174.766 176.000 0.034 0.000 0.893 46 Q CA -0.430 55.427 55.803 0.090 0.000 0.755 46 Q CB 1.729 30.608 28.738 0.235 0.000 1.349 46 Q HN 0.859 nan 8.270 nan 0.000 0.461 47 A N 4.152 126.979 122.820 0.012 0.000 2.536 47 A HA 0.311 4.630 4.320 -0.001 0.000 0.234 47 A C -2.177 175.429 177.584 0.037 0.000 1.076 47 A CA -0.653 51.397 52.037 0.022 0.000 0.769 47 A CB -0.339 18.674 19.000 0.023 0.000 1.020 47 A HN 0.606 nan 8.150 nan 0.000 0.508 48 P HA 0.312 nan 4.420 nan 0.000 0.269 48 P C 0.755 178.074 177.300 0.032 0.000 1.263 48 P CA 1.532 64.654 63.100 0.037 0.000 0.813 48 P CB 0.371 32.091 31.700 0.034 0.000 0.868 49 G N 2.421 111.241 108.800 0.033 0.000 2.157 49 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.248 49 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.248 49 G C 0.535 175.450 174.900 0.026 0.000 0.979 49 G CA -0.201 44.915 45.100 0.027 0.000 0.650 49 G HN 0.833 nan 8.290 nan 0.000 0.529 50 G N -0.727 108.093 108.800 0.032 0.000 2.568 50 G HA2 0.812 4.771 3.960 -0.001 0.000 0.293 50 G HA3 0.812 4.771 3.960 -0.001 0.000 0.293 50 G C 0.586 175.507 174.900 0.036 0.000 1.347 50 G CA 0.067 45.187 45.100 0.032 0.000 1.039 50 G HN 1.166 nan 8.290 nan 0.000 0.523 51 G N -1.776 107.047 108.800 0.038 0.000 2.705 51 G HA2 0.505 4.465 3.960 -0.001 0.000 0.299 51 G HA3 0.505 4.465 3.960 -0.001 0.000 0.299 51 G C -0.864 174.075 174.900 0.064 0.000 1.315 51 G CA -0.706 44.419 45.100 0.041 0.000 1.045 51 G HN 0.443 nan 8.290 nan 0.000 0.517 52 L N 0.157 121.424 121.223 0.073 0.000 2.439 52 L HA 0.405 4.745 4.340 -0.001 0.000 0.269 52 L C 0.462 177.416 176.870 0.140 0.000 1.179 52 L CA 0.211 55.124 54.840 0.122 0.000 0.828 52 L CB 1.179 43.316 42.059 0.129 0.000 1.106 52 L HN 0.717 nan 8.230 nan 0.000 0.467 53 E N 1.974 122.279 120.200 0.174 0.000 2.287 53 E HA 0.135 4.485 4.350 -0.001 0.000 0.274 53 E C -1.560 175.193 176.600 0.254 0.000 0.896 53 E CA -0.773 55.736 56.400 0.182 0.000 0.788 53 E CB 0.681 30.444 29.700 0.106 0.000 1.244 53 E HN 0.463 nan 8.360 nan 0.000 0.408 54 W N 4.935 126.296 121.300 0.101 0.000 2.112 54 W HA 0.237 4.896 4.660 -0.001 0.000 0.349 54 W C -0.258 176.334 176.519 0.122 0.000 1.289 54 W CA 0.297 57.709 57.345 0.112 0.000 1.256 54 W CB 1.120 30.626 29.460 0.077 0.000 1.148 54 W HN 0.431 nan 8.180 nan 0.000 0.590 55 V N 2.339 121.797 119.914 -0.759 0.000 3.177 55 V HA 0.523 4.642 4.120 -0.001 0.000 0.220 55 V C 0.256 175.753 176.094 -0.995 0.000 1.395 55 V CA 0.572 62.529 62.300 -0.572 0.000 1.317 55 V CB -0.076 31.706 31.823 -0.069 0.000 1.148 55 V HN 0.797 nan 8.190 nan 0.000 0.499 56 A N -1.173 120.976 122.820 -1.118 0.000 2.566 56 A HA 0.842 5.162 4.320 -0.001 0.000 0.290 56 A C -0.593 176.853 177.584 -0.231 0.000 1.071 56 A CA 0.145 51.754 52.037 -0.714 0.000 0.658 56 A CB 1.200 20.023 19.000 -0.295 0.000 1.285 56 A HN 0.999 nan 8.150 nan 0.000 0.427 57 G N -0.821 107.943 108.800 -0.059 0.000 2.623 57 G HA2 0.616 4.576 3.960 -0.001 0.000 0.290 57 G HA3 0.616 4.576 3.960 -0.001 0.000 0.290 57 G C -2.033 172.868 174.900 0.001 0.000 1.437 57 G CA -0.548 44.591 45.100 0.066 0.000 0.798 57 G HN 0.900 nan 8.290 nan 0.000 0.488 58 L N 0.849 122.042 121.223 -0.051 0.000 2.408 58 L HA 0.518 4.858 4.340 -0.001 0.000 0.268 58 L C 0.092 176.896 176.870 -0.110 0.000 0.986 58 L CA -0.835 53.962 54.840 -0.071 0.000 0.820 58 L CB 2.314 44.282 42.059 -0.153 0.000 1.303 58 L HN 0.549 nan 8.230 nan 0.000 0.411 59 S N 1.100 116.767 115.700 -0.055 0.000 2.584 59 S HA 0.414 4.884 4.470 -0.001 0.000 0.273 59 S C 0.859 175.338 174.600 -0.202 0.000 1.311 59 S CA -0.052 58.082 58.200 -0.109 0.000 1.034 59 S CB 1.896 65.111 63.200 0.025 0.000 0.939 59 S HN 0.766 nan 8.310 nan 0.000 0.513 60 A N 3.876 126.475 122.820 -0.368 0.000 1.819 60 A HA 0.028 4.347 4.320 -0.001 0.000 0.215 60 A C 1.235 178.708 177.584 -0.184 0.000 1.226 60 A CA 0.907 52.730 52.037 -0.358 0.000 0.608 60 A CB -0.429 18.194 19.000 -0.629 0.000 0.877 60 A HN 0.774 nan 8.150 nan 0.000 0.452 66 S N 0.515 116.202 115.700 -0.021 0.000 2.593 66 S HA 0.437 4.907 4.470 -0.001 0.000 0.178 66 S C -1.270 173.332 174.600 0.003 0.000 1.114 66 S CA -0.493 57.694 58.200 -0.022 0.000 1.199 66 S CB -0.235 62.952 63.200 -0.021 0.000 1.564 66 S HN 0.504 nan 8.310 nan 0.000 0.407 67 L N 3.067 124.303 121.223 0.021 0.000 2.265 67 L HA 0.444 4.783 4.340 -0.001 0.000 0.288 67 L C 0.945 177.870 176.870 0.093 0.000 1.058 67 L CA -0.303 54.553 54.840 0.027 0.000 0.809 67 L CB 1.167 43.234 42.059 0.013 0.000 1.179 67 L HN 0.358 nan 8.230 nan 0.000 0.429 68 T N -0.954 113.631 114.554 0.053 0.000 2.913 68 T HA 0.559 4.908 4.350 -0.001 0.000 0.287 68 T C -0.463 174.293 174.700 0.093 0.000 1.008 68 T CA -0.747 61.384 62.100 0.052 0.000 1.067 68 T CB 1.140 69.987 68.868 -0.034 0.000 0.996 68 T HN 0.465 nan 8.240 nan 0.000 0.513 69 H N 0.151 119.139 119.070 -0.138 0.000 2.806 69 H HA 0.591 5.146 4.556 -0.001 0.000 0.367 69 H C -1.387 173.878 175.328 -0.106 0.000 1.136 69 H CA -0.998 55.093 56.048 0.072 0.000 1.178 69 H CB 0.699 30.622 29.762 0.267 0.000 1.718 69 H HN 0.690 nan 8.280 nan 0.000 0.540 70 Y N -0.104 120.364 120.300 0.280 0.000 2.562 70 Y HA 0.681 5.230 4.550 -0.001 0.000 0.343 70 Y C 0.262 176.218 175.900 0.095 0.000 1.025 70 Y CA -1.307 56.810 58.100 0.027 0.000 1.082 70 Y CB 1.581 40.045 38.460 0.007 0.000 1.264 70 Y HN 0.820 nan 8.280 nan 0.000 0.478 71 A N 0.920 123.767 122.820 0.044 0.000 2.327 71 A HA 0.230 4.550 4.320 -0.001 0.000 0.283 71 A C 0.797 178.445 177.584 0.107 0.000 1.127 71 A CA -0.441 51.702 52.037 0.177 0.000 0.810 71 A CB 0.151 19.190 19.000 0.066 0.000 1.066 71 A HN 0.950 nan 8.150 nan 0.000 0.492 72 D N 1.580 122.058 120.400 0.129 0.000 2.172 72 D HA -0.208 4.432 4.640 -0.001 0.000 0.196 72 D C 2.188 178.486 176.300 -0.003 0.000 0.999 72 D CA 2.149 56.187 54.000 0.064 0.000 0.856 72 D CB 0.031 40.873 40.800 0.070 0.000 0.934 72 D HN 0.720 nan 8.370 nan 0.000 0.453 73 S N 0.798 116.487 115.700 -0.020 0.000 2.353 73 S HA -0.165 4.305 4.470 -0.001 0.000 0.222 73 S C 2.217 176.715 174.600 -0.170 0.000 1.035 73 S CA 1.724 59.878 58.200 -0.076 0.000 1.025 73 S CB -0.870 62.288 63.200 -0.069 0.000 0.902 73 S HN 0.253 nan 8.310 nan 0.000 0.440 74 V N -1.395 118.359 119.914 -0.266 0.000 3.577 74 V HA 0.365 4.484 4.120 -0.001 0.000 0.294 74 V C 0.378 176.281 176.094 -0.318 0.000 1.317 74 V CA -0.521 61.471 62.300 -0.513 0.000 1.169 74 V CB -1.057 30.116 31.823 -1.083 0.000 1.011 74 V HN 0.212 nan 8.190 nan 0.000 0.426 75 K N 1.533 121.832 120.400 -0.169 0.000 2.447 75 K HA 0.387 4.707 4.320 -0.001 0.000 0.281 75 K C 1.379 177.868 176.600 -0.185 0.000 1.031 75 K CA 0.987 57.175 56.287 -0.164 0.000 1.019 75 K CB 0.555 33.014 32.500 -0.069 0.000 0.918 75 K HN 0.654 nan 8.250 nan 0.000 0.476 76 G N 3.220 111.864 108.800 -0.260 0.000 2.268 76 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.240 76 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.240 76 G C 1.054 175.892 174.900 -0.104 0.000 1.010 76 G CA 0.285 45.280 45.100 -0.176 0.000 0.618 76 G HN 0.664 nan 8.290 nan 0.000 0.516 77 R N -1.022 119.439 120.500 -0.065 0.000 2.090 77 R HA 0.324 4.664 4.340 -0.001 0.000 0.219 77 R C 0.402 176.862 176.300 0.267 0.000 1.100 77 R CA 0.590 56.737 56.100 0.078 0.000 0.991 77 R CB 0.042 30.394 30.300 0.087 0.000 0.893 77 R HN 0.276 nan 8.270 nan 0.000 0.443 78 F N 0.586 120.463 119.950 -0.123 0.000 2.399 78 F HA 0.351 4.878 4.527 -0.000 0.000 0.334 78 F C 0.302 176.083 175.800 -0.031 0.000 1.097 78 F CA -0.787 57.170 58.000 -0.072 0.000 1.076 78 F CB 1.799 40.788 39.000 -0.019 0.000 1.162 78 F HN -0.230 nan 8.300 nan 0.000 0.495 79 T N 4.060 118.718 114.554 0.174 0.000 2.900 79 T HA 0.610 4.959 4.350 -0.001 0.000 0.295 79 T C -1.066 173.745 174.700 0.185 0.000 1.044 79 T CA -0.538 61.692 62.100 0.217 0.000 0.995 79 T CB 2.181 71.097 68.868 0.081 0.000 1.072 79 T HN 0.558 nan 8.240 nan 0.000 0.473 80 I N 2.609 123.325 120.570 0.242 0.000 2.517 80 I HA 0.500 4.670 4.170 -0.001 0.000 0.280 80 I C -0.349 175.845 176.117 0.127 0.000 1.061 80 I CA -0.306 61.086 61.300 0.153 0.000 1.091 80 I CB 0.722 38.797 38.000 0.124 0.000 1.205 80 I HN 0.764 nan 8.210 nan 0.000 0.459 81 S N 7.111 122.884 115.700 0.122 0.000 2.722 81 S HA 0.731 5.201 4.470 -0.001 0.000 0.292 81 S C -0.229 174.379 174.600 0.014 0.000 1.135 81 S CA -0.943 57.308 58.200 0.086 0.000 1.003 81 S CB 1.798 65.075 63.200 0.129 0.000 1.067 81 S HN 0.833 nan 8.310 nan 0.000 0.546 82 R N -0.261 120.216 120.500 -0.039 0.000 2.902 82 R HA 0.627 4.966 4.340 -0.001 0.000 0.258 82 R C -1.749 174.488 176.300 -0.104 0.000 1.071 82 R CA -0.734 55.282 56.100 -0.139 0.000 1.024 82 R CB 1.017 31.214 30.300 -0.172 0.000 1.184 82 R HN 0.599 nan 8.270 nan 0.000 0.492 83 D N 0.386 120.688 120.400 -0.165 0.000 2.405 83 D HA 0.174 4.813 4.640 -0.001 0.000 0.264 83 D C -0.161 176.115 176.300 -0.040 0.000 1.240 83 D CA -0.345 53.618 54.000 -0.061 0.000 0.893 83 D CB 0.546 41.332 40.800 -0.024 0.000 1.198 83 D HN 0.642 nan 8.370 nan 0.000 0.514 84 N N 0.994 119.680 118.700 -0.023 0.000 2.258 84 N HA -0.209 4.530 4.740 -0.001 0.000 0.187 84 N C 1.449 176.961 175.510 0.003 0.000 1.012 84 N CA 1.087 54.132 53.050 -0.008 0.000 0.870 84 N CB 0.468 38.949 38.487 -0.010 0.000 0.977 84 N HN 0.410 nan 8.380 nan 0.000 0.434 85 A N 1.028 123.855 122.820 0.012 0.000 1.898 85 A HA -0.040 4.280 4.320 -0.001 0.000 0.214 85 A C 1.776 179.372 177.584 0.020 0.000 1.183 85 A CA 1.059 53.106 52.037 0.018 0.000 0.622 85 A CB -0.009 19.007 19.000 0.026 0.000 0.824 85 A HN 0.146 nan 8.150 nan 0.000 0.444 86 K N -0.318 120.101 120.400 0.032 0.000 2.469 86 K HA 0.082 4.402 4.320 -0.001 0.000 0.201 86 K C 0.075 176.675 176.600 0.001 0.000 1.028 86 K CA 0.095 56.404 56.287 0.035 0.000 1.170 86 K CB -0.076 32.484 32.500 0.099 0.000 0.874 86 K HN 0.416 nan 8.250 nan 0.000 0.507 87 N N 1.341 120.035 118.700 -0.009 0.000 2.707 87 N HA -0.204 4.536 4.740 -0.001 0.000 0.253 87 N C -1.382 174.132 175.510 0.007 0.000 0.998 87 N CA 0.988 54.028 53.050 -0.016 0.000 0.751 87 N CB -0.871 37.571 38.487 -0.075 0.000 0.920 87 N HN 0.421 nan 8.380 nan 0.000 0.539 88 S N -3.032 112.680 115.700 0.020 0.000 2.688 88 S HA 0.830 5.300 4.470 -0.001 0.000 0.275 88 S C -0.809 173.704 174.600 -0.145 0.000 1.175 88 S CA -0.658 57.564 58.200 0.036 0.000 0.818 88 S CB 2.573 65.729 63.200 -0.074 0.000 1.157 88 S HN 0.119 nan 8.310 nan 0.000 0.482 89 V N 1.738 121.547 119.914 -0.175 0.000 2.668 89 V HA 0.508 4.628 4.120 -0.001 0.000 0.304 89 V C -1.859 174.165 176.094 -0.116 0.000 1.071 89 V CA -0.629 61.515 62.300 -0.259 0.000 0.894 89 V CB 1.416 33.132 31.823 -0.179 0.000 1.008 89 V HN 0.877 nan 8.190 nan 0.000 0.425 90 Y N 4.108 124.525 120.300 0.194 0.000 2.419 90 Y HA 0.760 5.309 4.550 -0.001 0.000 0.328 90 Y C -0.129 175.826 175.900 0.093 0.000 1.162 90 Y CA -1.473 56.721 58.100 0.157 0.000 1.174 90 Y CB 1.415 39.900 38.460 0.042 0.000 1.228 90 Y HN 0.514 nan 8.280 nan 0.000 0.473 91 L N 2.869 124.104 121.223 0.020 0.000 2.318 91 L HA 0.428 4.768 4.340 -0.001 0.000 0.277 91 L C -0.852 175.791 176.870 -0.378 0.000 1.008 91 L CA -0.688 53.919 54.840 -0.388 0.000 0.846 91 L CB 0.980 42.309 42.059 -1.215 0.000 1.220 91 L HN 0.511 nan 8.230 nan 0.000 0.423 92 Q N 5.634 125.285 119.800 -0.248 0.000 2.389 92 Q HA 0.338 4.678 4.340 -0.001 0.000 0.244 92 Q C -0.999 174.756 176.000 -0.408 0.000 1.056 92 Q CA 0.212 55.859 55.803 -0.260 0.000 0.908 92 Q CB 0.791 29.457 28.738 -0.120 0.000 1.273 92 Q HN 0.664 nan 8.270 nan 0.000 0.471 93 M N 2.971 122.197 119.600 -0.624 0.000 2.084 93 M HA 0.300 4.780 4.480 -0.001 0.000 0.351 93 M C -0.001 176.109 176.300 -0.318 0.000 1.240 93 M CA 0.115 54.898 55.300 -0.861 0.000 1.083 93 M CB 0.754 32.606 32.600 -1.246 0.000 1.593 93 M HN 0.280 nan 8.290 nan 0.000 0.463 94 N N 0.161 118.818 118.700 -0.071 0.000 2.404 94 N HA 0.407 5.146 4.740 -0.001 0.000 0.297 94 N C -0.514 175.038 175.510 0.070 0.000 1.163 94 N CA -0.745 52.300 53.050 -0.008 0.000 0.864 94 N CB 1.624 40.107 38.487 -0.006 0.000 1.247 94 N HN 0.666 nan 8.380 nan 0.000 0.510 95 S N 0.555 116.272 115.700 0.028 0.000 3.550 95 S HA -0.171 4.299 4.470 -0.001 0.000 0.372 95 S C -0.056 174.583 174.600 0.066 0.000 0.966 95 S CA 0.068 58.288 58.200 0.034 0.000 1.229 95 S CB -1.290 61.926 63.200 0.027 0.000 0.917 95 S HN 0.364 nan 8.310 nan 0.000 0.496 96 L N 1.121 122.383 121.223 0.064 0.000 2.483 96 L HA 0.279 4.619 4.340 -0.001 0.000 0.275 96 L C 1.128 178.037 176.870 0.066 0.000 1.220 96 L CA 1.229 56.126 54.840 0.095 0.000 0.833 96 L CB 0.326 42.413 42.059 0.048 0.000 1.102 96 L HN 0.389 nan 8.230 nan 0.000 0.490 97 R N 1.201 121.749 120.500 0.079 0.000 2.867 97 R HA 0.405 4.745 4.340 -0.001 0.000 0.268 97 R C 0.622 176.958 176.300 0.060 0.000 1.014 97 R CA -1.027 55.104 56.100 0.051 0.000 0.946 97 R CB 1.211 31.532 30.300 0.034 0.000 1.208 97 R HN 0.284 nan 8.270 nan 0.000 0.477 98 V N 1.311 121.251 119.914 0.043 0.000 2.568 98 V HA -0.215 3.905 4.120 -0.001 0.000 0.253 98 V C 1.300 177.426 176.094 0.054 0.000 1.072 98 V CA 1.882 64.209 62.300 0.045 0.000 1.084 98 V CB -0.619 31.223 31.823 0.031 0.000 0.676 98 V HN 0.708 nan 8.190 nan 0.000 0.469 99 E N -0.192 120.039 120.200 0.051 0.000 2.285 99 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 99 E C 1.804 178.452 176.600 0.079 0.000 0.997 99 E CA 0.720 57.150 56.400 0.050 0.000 0.845 99 E CB -0.239 29.479 29.700 0.029 0.000 0.782 99 E HN 0.582 nan 8.360 nan 0.000 0.491 100 D N 0.859 121.332 120.400 0.123 0.000 2.263 100 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 100 D C 0.111 176.576 176.300 0.276 0.000 0.971 100 D CA 0.784 54.930 54.000 0.243 0.000 0.867 100 D CB -0.323 40.671 40.800 0.323 0.000 0.929 100 D HN 0.104 nan 8.370 nan 0.000 0.492 101 T N 1.627 116.282 114.554 0.168 0.000 2.750 101 T HA 0.293 4.643 4.350 -0.001 0.000 0.277 101 T C 0.307 175.081 174.700 0.124 0.000 0.996 101 T CA 0.330 62.514 62.100 0.141 0.000 1.195 101 T CB 0.360 69.278 68.868 0.083 0.000 0.963 101 T HN 0.260 nan 8.240 nan 0.000 0.516 102 A N 2.949 125.862 122.820 0.155 0.000 2.481 102 A HA 0.524 4.844 4.320 -0.001 0.000 0.295 102 A C -0.678 176.969 177.584 0.106 0.000 0.986 102 A CA -0.762 51.311 52.037 0.060 0.000 0.617 102 A CB 0.529 19.474 19.000 -0.091 0.000 1.364 102 A HN 0.943 nan 8.150 nan 0.000 0.452 103 V N 1.374 121.293 119.914 0.008 0.000 2.455 103 V HA 0.611 4.731 4.120 -0.001 0.000 0.273 103 V C -1.197 174.814 176.094 -0.138 0.000 1.045 103 V CA -0.116 62.157 62.300 -0.046 0.000 0.976 103 V CB 0.057 31.777 31.823 -0.171 0.000 0.993 103 V HN 0.741 nan 8.190 nan 0.000 0.475 104 Y N 7.152 127.393 120.300 -0.099 0.000 2.383 104 Y HA 0.510 5.060 4.550 -0.001 0.000 0.344 104 Y C -0.014 175.935 175.900 0.081 0.000 0.986 104 Y CA -0.275 57.865 58.100 0.067 0.000 1.175 104 Y CB 0.591 39.122 38.460 0.119 0.000 1.152 104 Y HN 0.646 nan 8.280 nan 0.000 0.511 105 Y N 1.963 122.537 120.300 0.456 0.000 2.376 105 Y HA 0.534 5.084 4.550 -0.001 0.000 0.325 105 Y C 0.381 176.435 175.900 0.255 0.000 1.199 105 Y CA -0.948 57.392 58.100 0.400 0.000 1.206 105 Y CB 1.193 39.973 38.460 0.534 0.000 1.229 105 Y HN 0.657 nan 8.280 nan 0.000 0.480 106 c N 0.557 119.226 118.600 0.114 0.000 2.547 106 c HA 1.003 5.573 4.570 -0.001 0.000 0.313 106 c C -0.549 173.326 174.090 -0.358 0.000 1.191 106 c CA -0.825 55.236 56.329 -0.447 0.000 1.474 106 c CB 0.337 42.224 42.510 -1.038 0.000 2.081 106 c HN 1.041 nan 8.230 nan 0.000 0.476 107 A N 3.542 126.050 122.820 -0.520 0.000 2.475 107 A HA 0.932 5.252 4.320 -0.001 0.000 0.301 107 A C -0.472 176.907 177.584 -0.341 0.000 1.059 107 A CA -0.762 50.915 52.037 -0.600 0.000 0.710 107 A CB 1.240 19.482 19.000 -1.263 0.000 1.288 107 A HN 1.247 nan 8.150 nan 0.000 0.408 108 R N 1.320 121.666 120.500 -0.258 0.000 2.486 108 R HA 0.668 5.008 4.340 -0.001 0.000 0.286 108 R C -1.100 175.048 176.300 -0.252 0.000 0.999 108 R CA -0.525 55.486 56.100 -0.149 0.000 0.993 108 R CB 0.970 31.142 30.300 -0.213 0.000 1.084 108 R HN 0.673 nan 8.270 nan 0.000 0.487 109 R N 2.378 122.770 120.500 -0.181 0.000 2.275 109 R HA 0.251 4.590 4.340 -0.001 0.000 0.326 109 R C -0.603 175.663 176.300 -0.058 0.000 0.973 109 R CA -0.583 55.395 56.100 -0.203 0.000 0.854 109 R CB 2.013 32.229 30.300 -0.140 0.000 1.156 109 R HN 0.631 nan 8.270 nan 0.000 0.487 110 S N 1.680 117.268 115.700 -0.188 0.000 2.600 110 S HA 0.011 4.480 4.470 -0.001 0.000 0.265 110 S C -0.460 174.305 174.600 0.276 0.000 1.325 110 S CA -0.416 57.858 58.200 0.125 0.000 1.002 110 S CB 0.341 63.570 63.200 0.048 0.000 0.921 110 S HN 0.447 nan 8.310 nan 0.000 0.554 111 Y N 2.339 122.853 120.300 0.358 0.000 2.496 111 Y HA 0.059 4.610 4.550 0.001 0.000 0.334 111 Y C 0.366 176.315 175.900 0.081 0.000 1.080 111 Y CA -0.391 57.770 58.100 0.101 0.000 1.355 111 Y CB 0.203 38.735 38.460 0.119 0.000 1.193 111 Y HN 0.478 nan 8.280 nan 0.000 0.523 112 D N 4.252 124.383 120.400 -0.449 0.000 2.325 112 D HA -0.014 4.625 4.640 -0.001 0.000 0.251 112 D C 0.940 176.991 176.300 -0.415 0.000 1.196 112 D CA 0.388 54.265 54.000 -0.206 0.000 0.866 112 D CB 1.621 42.374 40.800 -0.078 0.000 1.101 112 D HN 0.777 nan 8.370 nan 0.000 0.476 113 S N 3.029 118.652 115.700 -0.129 0.000 2.356 113 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 113 S C 1.279 175.876 174.600 -0.005 0.000 1.032 113 S CA 1.274 59.468 58.200 -0.010 0.000 1.005 113 S CB -0.081 63.168 63.200 0.082 0.000 0.867 113 S HN 0.585 nan 8.310 nan 0.000 0.449 114 S N -0.346 115.332 115.700 -0.036 0.000 2.632 114 S HA 0.513 4.983 4.470 -0.001 0.000 0.254 114 S C 0.862 175.368 174.600 -0.157 0.000 1.291 114 S CA 0.419 58.587 58.200 -0.053 0.000 0.974 114 S CB -0.344 62.827 63.200 -0.048 0.000 1.016 114 S HN 1.797 nan 8.310 nan 0.000 0.579 115 G N -0.550 108.157 108.800 -0.154 0.000 2.828 115 G HA2 0.071 4.031 3.960 -0.001 0.000 0.463 115 G HA3 0.071 4.031 3.960 -0.001 0.000 0.463 115 G C -0.836 173.741 174.900 -0.538 0.000 1.394 115 G CA 0.159 45.079 45.100 -0.300 0.000 0.862 115 G HN 2.095 nan 8.290 nan 0.000 0.540 130 G N 1.314 110.264 108.800 0.249 0.000 2.179 130 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 130 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 130 G C 0.252 175.101 174.900 -0.085 0.000 0.977 130 G CA 0.787 45.980 45.100 0.156 0.000 0.641 130 G HN 1.448 nan 8.290 nan 0.000 0.533 131 H N -1.731 117.105 119.070 -0.389 0.000 2.767 131 H HA 0.339 4.895 4.556 -0.001 0.000 0.235 131 H C 0.419 175.397 175.328 -0.583 0.000 1.256 131 H CA -0.479 55.230 56.048 -0.566 0.000 0.957 131 H CB 0.176 29.275 29.762 -1.105 0.000 2.117 131 H HN 0.285 nan 8.280 nan 0.000 0.602 132 F N -0.342 119.431 119.950 -0.295 0.000 2.721 132 F HA 0.155 4.682 4.527 0.001 0.000 0.301 132 F C -0.009 175.291 175.800 -0.834 0.000 1.096 132 F CA 0.308 57.960 58.000 -0.580 0.000 1.308 132 F CB 0.605 39.224 39.000 -0.635 0.000 1.086 132 F HN 0.139 nan 8.300 nan 0.000 0.587 133 Y N -0.834 119.463 120.300 -0.006 0.000 2.535 133 Y HA 0.197 4.747 4.550 -0.001 0.000 0.351 133 Y C 1.058 176.855 175.900 -0.171 0.000 1.050 133 Y CA -0.588 57.449 58.100 -0.105 0.000 1.168 133 Y CB 0.270 38.703 38.460 -0.045 0.000 1.116 133 Y HN -0.114 nan 8.280 nan 0.000 0.654 134 S N -0.631 115.023 115.700 -0.077 0.000 2.475 134 S HA 0.073 4.543 4.470 -0.001 0.000 0.224 134 S C -0.039 174.592 174.600 0.050 0.000 1.042 134 S CA 0.232 58.428 58.200 -0.007 0.000 0.935 134 S CB -0.122 63.115 63.200 0.062 0.000 0.801 134 S HN 0.516 nan 8.310 nan 0.000 0.509 135 Y N 0.083 120.377 120.300 -0.009 0.000 2.524 135 Y HA 0.798 5.348 4.550 -0.000 0.000 0.344 135 Y C -0.740 175.158 175.900 -0.003 0.000 1.012 135 Y CA -1.763 56.338 58.100 0.002 0.000 1.068 135 Y CB 0.980 39.444 38.460 0.006 0.000 1.249 135 Y HN -0.179 nan 8.280 nan 0.000 0.468 136 M N 3.668 123.349 119.600 0.136 0.000 2.044 136 M HA 0.203 4.682 4.480 -0.001 0.000 0.333 136 M C -0.557 175.830 176.300 0.145 0.000 1.004 136 M CA -0.428 54.845 55.300 -0.046 0.000 0.954 136 M CB 1.130 33.584 32.600 -0.244 0.000 1.468 136 M HN 0.899 nan 8.290 nan 0.000 0.414 137 D N 1.576 122.020 120.400 0.073 0.000 2.392 137 D HA 0.072 4.711 4.640 -0.001 0.000 0.206 137 D C -0.093 176.265 176.300 0.096 0.000 1.046 137 D CA 0.382 54.486 54.000 0.173 0.000 0.865 137 D CB 0.678 41.618 40.800 0.234 0.000 0.969 137 D HN 0.326 nan 8.370 nan 0.000 0.509 138 V N 1.566 121.460 119.914 -0.034 0.000 2.419 138 V HA 0.298 4.418 4.120 -0.001 0.000 0.287 138 V C -1.177 174.914 176.094 -0.006 0.000 1.017 138 V CA -0.959 61.338 62.300 -0.006 0.000 0.844 138 V CB 1.095 32.819 31.823 -0.166 0.000 1.011 138 V HN 0.013 nan 8.190 nan 0.000 0.429 139 W N 2.348 123.623 121.300 -0.041 0.000 2.436 139 W HA 0.740 5.400 4.660 0.000 0.000 0.347 139 W C 0.935 177.467 176.519 0.020 0.000 1.136 139 W CA -0.155 57.182 57.345 -0.013 0.000 1.286 139 W CB 1.119 30.559 29.460 -0.033 0.000 1.253 139 W HN 0.690 nan 8.180 nan 0.000 0.617 140 G N 0.407 109.387 108.800 0.301 0.000 2.588 140 G HA2 0.338 4.297 3.960 -0.001 0.000 0.281 140 G HA3 0.338 4.297 3.960 -0.001 0.000 0.281 140 G C 0.016 175.132 174.900 0.360 0.000 1.236 140 G CA -0.476 44.769 45.100 0.242 0.000 0.969 140 G HN 0.513 nan 8.290 nan 0.000 0.504 141 Q N -0.962 118.994 119.800 0.261 0.000 2.402 141 Q HA 0.440 4.780 4.340 -0.001 0.000 0.206 141 Q C 1.031 177.189 176.000 0.263 0.000 0.919 141 Q CA 0.325 56.279 55.803 0.251 0.000 0.923 141 Q CB 0.226 29.051 28.738 0.146 0.000 1.048 141 Q HN 1.434 nan 8.270 nan 0.000 0.515 142 G N -0.612 108.296 108.800 0.179 0.000 2.587 142 G HA2 0.137 4.097 3.960 -0.001 0.000 0.686 142 G HA3 0.137 4.097 3.960 -0.001 0.000 0.686 142 G C -0.914 173.979 174.900 -0.012 0.000 1.236 142 G CA -0.464 44.585 45.100 -0.085 0.000 0.820 142 G HN 0.403 nan 8.290 nan 0.000 0.645 143 T N -0.271 114.268 114.554 -0.024 0.000 3.172 143 T HA 0.534 4.883 4.350 -0.001 0.000 0.320 143 T C -0.723 174.004 174.700 0.045 0.000 1.085 143 T CA -0.168 61.951 62.100 0.033 0.000 1.052 143 T CB 1.140 70.051 68.868 0.071 0.000 1.107 143 T HN 1.824 nan 8.240 nan 0.000 0.458 144 L N 6.211 127.453 121.223 0.032 0.000 2.319 144 L HA 0.719 5.059 4.340 -0.001 0.000 0.280 144 L C -0.869 176.028 176.870 0.045 0.000 1.099 144 L CA 0.114 54.984 54.840 0.050 0.000 0.828 144 L CB 0.837 42.916 42.059 0.032 0.000 1.150 144 L HN 0.494 nan 8.230 nan 0.000 0.442 145 V N 4.948 124.915 119.914 0.088 0.000 2.350 145 V HA 0.408 4.528 4.120 -0.001 0.000 0.285 145 V C 0.077 176.212 176.094 0.068 0.000 1.014 145 V CA -0.408 61.913 62.300 0.036 0.000 0.831 145 V CB 1.375 33.180 31.823 -0.030 0.000 1.000 145 V HN 0.880 nan 8.190 nan 0.000 0.433 146 T N 4.780 119.354 114.554 0.032 0.000 2.771 146 T HA 0.512 4.862 4.350 -0.001 0.000 0.281 146 T C -0.255 174.460 174.700 0.024 0.000 0.982 146 T CA -0.308 61.814 62.100 0.036 0.000 0.978 146 T CB 1.546 70.429 68.868 0.025 0.000 0.930 146 T HN 0.308 nan 8.240 nan 0.000 0.447 147 V N 4.508 124.443 119.914 0.036 0.000 2.313 147 V HA 0.321 4.441 4.120 -0.001 0.000 0.278 147 V C 0.886 176.994 176.094 0.023 0.000 1.017 147 V CA -0.947 61.370 62.300 0.028 0.000 0.823 147 V CB 0.584 32.432 31.823 0.042 0.000 1.010 147 V HN 1.205 nan 8.190 nan 0.000 0.443 148 S N 0.000 115.708 115.700 0.014 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 148 S CA 0.000 58.207 58.200 0.011 0.000 1.107 148 S CB 0.000 63.204 63.200 0.007 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517