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 3mep_1_C DATA FIRST_RESID 13 DATA SEQUENCE NTWINRPEYS EVSEDRIVIV SDANTDFWEN TYYDFSHYTG HVYGKETESD DATA SEQUENCE FTFQVRVKAD FSALYDQAGI FIGGTETAWI KAGIEFNDGQ PSIGCVVTNN DATA SEQUENCE NSDWSTGLFP GNPGDFWXRV TSKSDVIRIQ YSIDGKNWPL LRLCTWPGTR DATA SEQUENCE KRFIGVXCCS PKRKGLSAEF TEILLTT 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.351 175.510 -0.265 0.000 1.280 13 N CA 0.000 52.858 53.050 -0.319 0.000 0.885 13 N CB 0.000 38.335 38.487 -0.253 0.000 1.341 14 T N -1.599 112.759 114.554 -0.326 0.000 2.696 14 T HA 0.649 4.999 4.350 -0.001 0.000 0.291 14 T C -1.258 173.364 174.700 -0.131 0.000 1.095 14 T CA -0.582 61.468 62.100 -0.083 0.000 1.026 14 T CB 1.526 70.462 68.868 0.112 0.000 1.390 14 T HN 0.290 nan 8.240 nan 0.000 0.513 15 W N -0.468 120.914 121.300 0.138 0.000 2.655 15 W HA 0.789 5.449 4.660 -0.001 0.000 0.358 15 W C -0.458 176.036 176.519 -0.041 0.000 1.100 15 W CA -1.028 56.397 57.345 0.134 0.000 1.195 15 W CB 1.358 30.907 29.460 0.148 0.000 1.403 15 W HN 0.556 nan 8.180 nan 0.000 0.589 16 I N 2.760 123.454 120.570 0.206 0.000 2.493 16 I HA 0.134 4.303 4.170 -0.001 0.000 0.279 16 I C -0.771 175.404 176.117 0.098 0.000 1.045 16 I CA -0.611 60.674 61.300 -0.025 0.000 1.106 16 I CB 0.630 38.447 38.000 -0.306 0.000 1.216 16 I HN 0.664 nan 8.210 nan 0.000 0.459 17 N N 3.834 122.590 118.700 0.093 0.000 2.753 17 N HA -0.185 4.555 4.740 -0.001 0.000 0.252 17 N C 0.227 175.813 175.510 0.127 0.000 1.071 17 N CA 0.125 53.213 53.050 0.063 0.000 0.690 17 N CB -0.557 37.896 38.487 -0.057 0.000 0.906 17 N HN 0.572 nan 8.380 nan 0.000 0.552 18 R N 1.311 121.802 120.500 -0.015 0.000 2.523 18 R HA 0.024 4.363 4.340 -0.001 0.000 0.281 18 R C -1.906 174.057 176.300 -0.561 0.000 0.969 18 R CA -0.392 55.389 56.100 -0.532 0.000 1.093 18 R CB 0.454 30.341 30.300 -0.688 0.000 0.917 18 R HN 0.179 nan 8.270 nan 0.000 0.408 19 P HA 0.058 nan 4.420 nan 0.000 0.279 19 P C -0.342 176.574 177.300 -0.641 0.000 1.276 19 P CA -0.308 62.293 63.100 -0.831 0.000 0.801 19 P CB 0.811 31.779 31.700 -1.219 0.000 1.127 20 E N -0.409 119.446 120.200 -0.575 0.000 2.047 20 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 20 E C -0.233 175.934 176.600 -0.722 0.000 0.987 20 E CA 1.087 57.078 56.400 -0.681 0.000 0.799 20 E CB -0.157 29.027 29.700 -0.860 0.000 0.752 20 E HN 0.396 nan 8.360 nan 0.000 0.449 21 Y N -0.102 120.048 120.300 -0.251 0.000 2.409 21 Y HA 0.456 5.006 4.550 -0.001 0.000 0.339 21 Y C 0.051 175.827 175.900 -0.208 0.000 1.033 21 Y CA -0.575 57.409 58.100 -0.194 0.000 1.094 21 Y CB 2.163 40.540 38.460 -0.138 0.000 1.210 21 Y HN 0.050 nan 8.280 nan 0.000 0.456 22 S N 0.725 116.435 115.700 0.016 0.000 2.643 22 S HA 0.694 5.164 4.470 -0.001 0.000 0.266 22 S C -1.646 172.982 174.600 0.047 0.000 1.130 22 S CA -1.264 56.949 58.200 0.021 0.000 0.817 22 S CB 2.251 65.435 63.200 -0.027 0.000 1.107 22 S HN 0.594 nan 8.310 nan 0.000 0.471 23 E N -0.061 120.180 120.200 0.069 0.000 2.304 23 E HA 0.595 4.945 4.350 -0.001 0.000 0.277 23 E C -1.810 174.792 176.600 0.003 0.000 0.898 23 E CA -0.929 55.490 56.400 0.033 0.000 0.764 23 E CB 2.454 32.163 29.700 0.014 0.000 1.216 23 E HN 0.481 nan 8.360 nan 0.000 0.419 24 V N 2.366 122.265 119.914 -0.025 0.000 2.398 24 V HA 0.319 4.438 4.120 -0.001 0.000 0.282 24 V C -0.380 175.695 176.094 -0.031 0.000 1.014 24 V CA -0.477 61.761 62.300 -0.103 0.000 0.838 24 V CB 1.367 33.074 31.823 -0.193 0.000 1.018 24 V HN 0.616 nan 8.190 nan 0.000 0.432 25 S N 2.269 117.960 115.700 -0.015 0.000 2.768 25 S HA 0.338 4.808 4.470 -0.001 0.000 0.300 25 S C 1.245 175.857 174.600 0.021 0.000 1.122 25 S CA -0.392 57.812 58.200 0.007 0.000 0.995 25 S CB 1.672 64.877 63.200 0.008 0.000 1.195 25 S HN 0.921 nan 8.310 nan 0.000 0.547 26 E N 0.644 120.858 120.200 0.024 0.000 2.150 26 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 26 E C -0.295 176.325 176.600 0.033 0.000 0.985 26 E CA 1.615 58.033 56.400 0.030 0.000 0.814 26 E CB -0.365 29.349 29.700 0.023 0.000 0.752 26 E HN 0.643 nan 8.360 nan 0.000 0.466 27 D N -0.557 119.860 120.400 0.029 0.000 2.760 27 D HA 0.259 4.898 4.640 -0.001 0.000 0.314 27 D C -0.379 175.942 176.300 0.035 0.000 1.464 27 D CA -0.491 53.529 54.000 0.033 0.000 0.797 27 D CB 0.399 41.215 40.800 0.027 0.000 1.149 27 D HN 0.010 nan 8.370 nan 0.000 0.455 28 R N 0.430 120.953 120.500 0.037 0.000 2.563 28 R HA 0.548 4.888 4.340 -0.001 0.000 0.262 28 R C -1.952 174.374 176.300 0.044 0.000 1.128 28 R CA -0.593 55.531 56.100 0.039 0.000 0.969 28 R CB 1.263 31.572 30.300 0.014 0.000 1.251 28 R HN 0.091 nan 8.270 nan 0.000 0.442 29 I N 4.178 124.808 120.570 0.099 0.000 2.499 29 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 29 I C -0.765 175.476 176.117 0.206 0.000 1.048 29 I CA -1.101 60.263 61.300 0.106 0.000 1.062 29 I CB 2.345 40.405 38.000 0.100 0.000 1.238 29 I HN 0.210 nan 8.210 nan 0.000 0.426 30 V N 7.123 127.117 119.914 0.134 0.000 2.448 30 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 30 V C -0.127 176.084 176.094 0.194 0.000 1.025 30 V CA -0.422 61.950 62.300 0.120 0.000 0.859 30 V CB 2.066 33.905 31.823 0.027 0.000 0.988 30 V HN 0.474 nan 8.190 nan 0.000 0.431 31 I N 5.085 125.805 120.570 0.250 0.000 2.389 31 I HA 0.459 4.629 4.170 -0.001 0.000 0.288 31 I C -0.672 175.512 176.117 0.113 0.000 0.999 31 I CA -0.804 60.648 61.300 0.253 0.000 1.129 31 I CB 2.099 40.360 38.000 0.435 0.000 1.288 31 I HN 0.258 nan 8.210 nan 0.000 0.444 32 V N 5.498 125.426 119.914 0.024 0.000 2.328 32 V HA 0.205 4.324 4.120 -0.001 0.000 0.278 32 V C 0.482 176.553 176.094 -0.039 0.000 1.021 32 V CA -0.584 61.725 62.300 0.014 0.000 0.838 32 V CB 1.523 33.383 31.823 0.060 0.000 0.999 32 V HN 0.907 nan 8.190 nan 0.000 0.447 33 S N 3.753 119.488 115.700 0.057 0.000 2.568 33 S HA 0.235 4.705 4.470 -0.001 0.000 0.282 33 S C -0.245 174.429 174.600 0.123 0.000 1.338 33 S CA -0.618 57.688 58.200 0.177 0.000 1.045 33 S CB 0.790 64.107 63.200 0.195 0.000 0.873 33 S HN 0.659 nan 8.310 nan 0.000 0.516 34 D N 0.834 121.417 120.400 0.305 0.000 2.432 34 D HA 0.546 5.186 4.640 -0.001 0.000 0.258 34 D C 0.331 176.649 176.300 0.029 0.000 1.146 34 D CA -0.285 53.765 54.000 0.084 0.000 1.015 34 D CB 1.044 41.882 40.800 0.064 0.000 1.107 34 D HN 0.874 nan 8.370 nan 0.000 0.529 35 A N 1.089 123.893 122.820 -0.028 0.000 2.511 35 A HA 0.093 4.413 4.320 -0.001 0.000 0.242 35 A C 0.408 177.927 177.584 -0.107 0.000 1.069 35 A CA -0.252 51.752 52.037 -0.055 0.000 0.763 35 A CB -0.294 18.673 19.000 -0.055 0.000 1.001 35 A HN 0.643 nan 8.150 nan 0.000 0.498 36 N N 0.579 119.207 118.700 -0.120 0.000 2.688 36 N HA -0.150 4.589 4.740 -0.001 0.000 0.258 36 N C -0.094 175.238 175.510 -0.296 0.000 1.016 36 N CA 1.480 54.413 53.050 -0.195 0.000 0.747 36 N CB -1.712 36.652 38.487 -0.205 0.000 0.895 36 N HN 0.992 nan 8.380 nan 0.000 0.543 37 T N -2.379 112.003 114.554 -0.287 0.000 2.867 37 T HA 0.703 5.053 4.350 -0.001 0.000 0.282 37 T C -0.121 174.321 174.700 -0.429 0.000 1.000 37 T CA -0.740 61.102 62.100 -0.430 0.000 1.042 37 T CB 3.228 71.780 68.868 -0.526 0.000 0.973 37 T HN 0.267 nan 8.240 nan 0.000 0.465 38 D N 0.059 120.126 120.400 -0.556 0.000 2.725 38 D HA 0.493 5.132 4.640 -0.001 0.000 0.292 38 D C -2.091 173.902 176.300 -0.513 0.000 1.288 38 D CA -0.667 53.092 54.000 -0.402 0.000 0.784 38 D CB 1.184 41.859 40.800 -0.208 0.000 1.308 38 D HN 0.470 nan 8.370 nan 0.000 0.429 39 F N 1.905 121.854 119.950 -0.002 0.000 2.553 39 F HA 0.602 5.128 4.527 -0.001 0.000 0.335 39 F C -0.931 175.149 175.800 0.467 0.000 1.148 39 F CA -0.659 57.327 58.000 -0.024 0.000 0.963 39 F CB 1.675 40.406 39.000 -0.449 0.000 1.217 39 F HN 0.260 nan 8.300 nan 0.000 0.441 40 W N 3.634 125.303 121.300 0.614 0.000 3.645 40 W HA 0.371 5.031 4.660 -0.001 0.000 0.285 40 W C -1.872 174.966 176.519 0.533 0.000 1.266 40 W CA -0.595 57.098 57.345 0.580 0.000 1.212 40 W CB 2.168 31.846 29.460 0.364 0.000 1.306 40 W HN 0.417 nan 8.180 nan 0.000 0.552 41 E N 4.040 124.046 120.200 -0.322 0.000 2.235 41 E HA 0.304 4.654 4.350 -0.001 0.000 0.252 41 E C 0.495 176.920 176.600 -0.291 0.000 0.886 41 E CA 0.250 56.560 56.400 -0.150 0.000 0.767 41 E CB 0.645 30.279 29.700 -0.110 0.000 1.205 41 E HN 0.577 nan 8.360 nan 0.000 0.421 42 N N 1.229 119.920 118.700 -0.015 0.000 3.268 42 N HA -0.287 4.453 4.740 -0.001 0.000 0.220 42 N C -0.411 175.164 175.510 0.109 0.000 0.158 42 N CA 1.668 54.732 53.050 0.024 0.000 3.693 42 N CB -1.376 37.094 38.487 -0.028 0.000 1.061 42 N HN 0.519 nan 8.380 nan 0.000 0.266 43 T N 1.144 115.731 114.554 0.055 0.000 2.517 43 T HA -0.222 4.128 4.350 -0.001 0.000 0.229 43 T C 0.372 175.341 174.700 0.450 0.000 1.039 43 T CA 1.588 63.821 62.100 0.223 0.000 1.186 43 T CB -0.330 68.644 68.868 0.178 0.000 1.016 43 T HN 0.510 nan 8.240 nan 0.000 0.475 44 Y N 3.147 123.473 120.300 0.043 0.000 2.723 44 Y HA -0.460 4.089 4.550 -0.001 0.000 0.485 44 Y C 1.217 176.922 175.900 -0.325 0.000 1.075 44 Y CA 2.577 60.577 58.100 -0.167 0.000 3.005 44 Y CB -1.778 36.501 38.460 -0.303 0.000 0.954 44 Y HN 0.764 nan 8.280 nan 0.000 0.570 45 Y N 1.485 121.573 120.300 -0.354 0.000 2.421 45 Y HA 0.012 4.562 4.550 -0.001 0.000 0.292 45 Y C 1.576 177.026 175.900 -0.749 0.000 1.136 45 Y CA 1.392 58.990 58.100 -0.836 0.000 1.255 45 Y CB -0.244 37.312 38.460 -1.507 0.000 0.991 45 Y HN 0.310 nan 8.280 nan 0.000 0.552 46 D N -0.827 119.387 120.400 -0.309 0.000 2.945 46 D HA -0.201 4.438 4.640 -0.001 0.000 0.225 46 D C -0.906 175.380 176.300 -0.023 0.000 1.158 46 D CA 1.179 55.096 54.000 -0.140 0.000 0.805 46 D CB -1.728 39.004 40.800 -0.113 0.000 1.098 46 D HN 0.374 nan 8.370 nan 0.000 0.426 47 F N -1.537 118.466 119.950 0.087 0.000 2.603 47 F HA 0.689 5.216 4.527 -0.001 0.000 0.317 47 F C -0.079 175.717 175.800 -0.007 0.000 1.066 47 F CA -1.847 56.138 58.000 -0.025 0.000 0.941 47 F CB 1.553 40.435 39.000 -0.196 0.000 1.291 47 F HN -0.233 nan 8.300 nan 0.000 0.472 48 S N 0.874 116.766 115.700 0.320 0.000 2.594 48 S HA 0.469 4.939 4.470 -0.001 0.000 0.322 48 S C -1.600 173.210 174.600 0.351 0.000 1.085 48 S CA -0.402 57.986 58.200 0.314 0.000 1.116 48 S CB -0.427 62.914 63.200 0.235 0.000 0.979 48 S HN 0.663 nan 8.310 nan 0.000 0.465 49 H N 3.467 122.768 119.070 0.385 0.000 2.459 49 H HA 0.359 4.914 4.556 -0.001 0.000 0.332 49 H C -1.177 174.287 175.328 0.227 0.000 1.094 49 H CA -0.635 55.513 56.048 0.166 0.000 1.224 49 H CB 1.025 30.790 29.762 0.005 0.000 1.449 49 H HN 0.743 nan 8.280 nan 0.000 0.484 50 Y N 2.047 122.387 120.300 0.068 0.000 2.634 50 Y HA 0.107 4.656 4.550 -0.001 0.000 0.300 50 Y C 0.303 176.027 175.900 -0.293 0.000 0.977 50 Y CA -0.326 57.764 58.100 -0.018 0.000 1.134 50 Y CB 0.631 39.186 38.460 0.158 0.000 1.161 50 Y HN 0.669 nan 8.280 nan 0.000 0.623 51 T N -2.674 111.484 114.554 -0.660 0.000 3.043 51 T HA 0.384 4.733 4.350 -0.001 0.000 0.272 51 T C 0.953 175.075 174.700 -0.963 0.000 0.990 51 T CA 0.171 61.902 62.100 -0.616 0.000 0.897 51 T CB 0.187 68.798 68.868 -0.428 0.000 1.111 51 T HN 0.457 nan 8.240 nan 0.000 0.529 52 G N 1.175 108.978 108.800 -1.661 0.000 2.594 52 G HA2 0.405 4.364 3.960 -0.001 0.000 0.243 52 G HA3 0.405 4.364 3.960 -0.001 0.000 0.243 52 G C -0.645 173.756 174.900 -0.831 0.000 1.229 52 G CA -0.472 43.761 45.100 -1.445 0.000 0.843 52 G HN 0.521 nan 8.290 nan 0.000 0.578 53 H N -0.439 118.531 119.070 -0.166 0.000 2.527 53 H HA 0.475 5.030 4.556 -0.001 0.000 0.321 53 H C -0.423 174.981 175.328 0.128 0.000 1.087 53 H CA -0.350 55.720 56.048 0.037 0.000 1.337 53 H CB 1.476 31.306 29.762 0.114 0.000 1.440 53 H HN 0.154 nan 8.280 nan 0.000 0.490 54 V N 4.136 124.211 119.914 0.268 0.000 2.733 54 V HA 0.125 4.244 4.120 -0.001 0.000 0.306 54 V C -1.209 174.991 176.094 0.177 0.000 1.084 54 V CA -0.916 61.456 62.300 0.120 0.000 0.905 54 V CB 2.199 33.919 31.823 -0.171 0.000 1.010 54 V HN 0.676 nan 8.190 nan 0.000 0.424 55 Y N 3.171 123.353 120.300 -0.197 0.000 2.331 55 Y HA 0.857 5.406 4.550 -0.001 0.000 0.334 55 Y C 0.243 175.935 175.900 -0.347 0.000 0.960 55 Y CA 0.419 58.181 58.100 -0.563 0.000 1.130 55 Y CB 1.692 39.476 38.460 -1.126 0.000 1.164 55 Y HN 0.870 nan 8.280 nan 0.000 0.458 56 G N 4.751 113.050 108.800 -0.836 0.000 2.512 56 G HA2 0.458 4.418 3.960 -0.001 0.000 0.186 56 G HA3 0.458 4.418 3.960 -0.001 0.000 0.186 56 G C -1.839 172.415 174.900 -1.075 0.000 1.189 56 G CA -0.810 43.727 45.100 -0.940 0.000 0.994 56 G HN 0.645 nan 8.290 nan 0.000 0.506 57 K N -0.245 119.357 120.400 -1.331 0.000 2.575 57 K HA 0.584 4.904 4.320 -0.001 0.000 0.279 57 K C -1.377 174.665 176.600 -0.930 0.000 0.969 57 K CA -0.862 54.859 56.287 -0.942 0.000 0.868 57 K CB 2.463 34.643 32.500 -0.533 0.000 1.457 57 K HN 0.421 nan 8.250 nan 0.000 0.426 58 E N 0.799 120.748 120.200 -0.419 0.000 2.313 58 E HA 0.236 4.586 4.350 -0.001 0.000 0.272 58 E C -0.880 175.593 176.600 -0.212 0.000 1.038 58 E CA -0.400 55.880 56.400 -0.199 0.000 0.863 58 E CB 1.890 31.620 29.700 0.050 0.000 1.060 58 E HN 0.539 nan 8.360 nan 0.000 0.402 59 T N 1.113 115.557 114.554 -0.183 0.000 2.894 59 T HA 0.206 4.555 4.350 -0.001 0.000 0.309 59 T C -0.623 174.050 174.700 -0.045 0.000 1.208 59 T CA -0.552 61.463 62.100 -0.140 0.000 1.016 59 T CB 1.245 69.970 68.868 -0.238 0.000 1.192 59 T HN 0.467 nan 8.240 nan 0.000 0.491 60 E N 1.438 121.632 120.200 -0.009 0.000 2.624 60 E HA 0.244 4.593 4.350 -0.001 0.000 0.210 60 E C -0.025 176.591 176.600 0.027 0.000 0.997 60 E CA -0.303 56.109 56.400 0.020 0.000 0.999 60 E CB 0.784 30.498 29.700 0.023 0.000 1.040 60 E HN 0.613 nan 8.360 nan 0.000 0.469 61 S N -0.333 115.394 115.700 0.045 0.000 2.677 61 S HA 0.371 4.840 4.470 -0.001 0.000 0.304 61 S C -0.238 174.423 174.600 0.102 0.000 1.108 61 S CA -1.073 57.157 58.200 0.050 0.000 0.944 61 S CB 2.014 65.236 63.200 0.037 0.000 1.127 61 S HN -0.167 nan 8.310 nan 0.000 0.511 62 D N 0.867 121.278 120.400 0.019 0.000 2.378 62 D HA 0.532 5.171 4.640 -0.001 0.000 0.238 62 D C -0.149 176.178 176.300 0.045 0.000 1.180 62 D CA 0.582 54.534 54.000 -0.080 0.000 0.895 62 D CB 0.227 40.963 40.800 -0.107 0.000 1.192 62 D HN 0.592 nan 8.370 nan 0.000 0.438 63 F N -2.749 117.154 119.950 -0.079 0.000 2.807 63 F HA 0.465 4.992 4.527 -0.001 0.000 0.316 63 F C -1.332 174.446 175.800 -0.037 0.000 1.162 63 F CA -0.974 56.992 58.000 -0.057 0.000 0.910 63 F CB 1.177 40.137 39.000 -0.067 0.000 1.314 63 F HN 0.013 nan 8.300 nan 0.000 0.454 64 T N 2.288 117.014 114.554 0.287 0.000 2.881 64 T HA 0.539 4.888 4.350 -0.001 0.000 0.291 64 T C -1.956 172.955 174.700 0.351 0.000 0.990 64 T CA -0.253 61.960 62.100 0.189 0.000 0.976 64 T CB 1.014 69.894 68.868 0.020 0.000 0.970 64 T HN 0.634 nan 8.240 nan 0.000 0.438 65 F N 3.087 123.172 119.950 0.224 0.000 2.469 65 F HA 0.695 5.221 4.527 -0.001 0.000 0.332 65 F C -0.202 175.652 175.800 0.090 0.000 1.103 65 F CA -0.653 57.426 58.000 0.132 0.000 0.979 65 F CB 1.591 40.673 39.000 0.136 0.000 1.137 65 F HN 0.462 nan 8.300 nan 0.000 0.463 66 Q N 4.757 124.222 119.800 -0.558 0.000 2.345 66 Q HA 0.731 5.070 4.340 -0.001 0.000 0.275 66 Q C -2.221 173.522 176.000 -0.429 0.000 1.063 66 Q CA -0.803 54.809 55.803 -0.317 0.000 0.819 66 Q CB 2.709 31.339 28.738 -0.180 0.000 1.356 66 Q HN 0.729 nan 8.270 nan 0.000 0.418 67 V N 2.802 122.666 119.914 -0.083 0.000 3.077 67 V HA 0.586 4.705 4.120 -0.001 0.000 0.299 67 V C -1.871 174.268 176.094 0.075 0.000 1.276 67 V CA -0.646 61.633 62.300 -0.034 0.000 0.993 67 V CB 2.378 34.165 31.823 -0.060 0.000 1.076 67 V HN 0.856 nan 8.190 nan 0.000 0.434 68 R N 3.773 124.217 120.500 -0.093 0.000 2.294 68 R HA 0.777 5.116 4.340 -0.001 0.000 0.319 68 R C -1.631 174.387 176.300 -0.468 0.000 0.984 68 R CA -0.362 55.411 56.100 -0.544 0.000 0.861 68 R CB 1.684 31.581 30.300 -0.672 0.000 1.104 68 R HN 0.617 nan 8.270 nan 0.000 0.451 69 V N 5.093 124.574 119.914 -0.723 0.000 2.435 69 V HA 0.371 4.491 4.120 -0.001 0.000 0.290 69 V C -0.315 175.393 176.094 -0.644 0.000 1.030 69 V CA -0.683 61.166 62.300 -0.752 0.000 0.881 69 V CB 1.692 32.952 31.823 -0.938 0.000 0.983 69 V HN 0.741 nan 8.190 nan 0.000 0.445 70 K N 3.798 123.878 120.400 -0.535 0.000 2.626 70 K HA 0.749 5.069 4.320 -0.001 0.000 0.223 70 K C -0.635 175.737 176.600 -0.380 0.000 0.992 70 K CA -0.169 55.908 56.287 -0.351 0.000 1.024 70 K CB 2.039 34.364 32.500 -0.292 0.000 1.225 70 K HN 0.810 nan 8.250 nan 0.000 0.498 71 A N 1.766 124.352 122.820 -0.390 0.000 2.384 71 A HA 0.467 4.787 4.320 -0.001 0.000 0.312 71 A C -0.921 176.294 177.584 -0.615 0.000 1.113 71 A CA -0.835 50.846 52.037 -0.593 0.000 0.779 71 A CB 0.856 19.319 19.000 -0.895 0.000 1.307 71 A HN 0.554 nan 8.150 nan 0.000 0.436 72 D N 2.044 122.127 120.400 -0.528 0.000 2.564 72 D HA 0.300 4.940 4.640 -0.001 0.000 0.226 72 D C -0.864 175.181 176.300 -0.426 0.000 1.149 72 D CA 0.317 54.097 54.000 -0.365 0.000 0.994 72 D CB -0.092 40.569 40.800 -0.231 0.000 1.029 72 D HN 0.301 nan 8.370 nan 0.000 0.517 73 F N 1.421 121.184 119.950 -0.312 0.000 2.563 73 F HA 0.011 4.537 4.527 -0.001 0.000 0.363 73 F C 1.998 177.231 175.800 -0.944 0.000 1.123 73 F CA 0.171 57.802 58.000 -0.615 0.000 1.307 73 F CB 0.830 39.377 39.000 -0.756 0.000 1.115 73 F HN 0.184 nan 8.300 nan 0.000 0.592 74 S N 0.386 115.718 115.700 -0.613 0.000 3.352 74 S HA 0.410 4.879 4.470 -0.001 0.000 0.242 74 S C 0.244 174.806 174.600 -0.063 0.000 1.075 74 S CA 0.104 58.069 58.200 -0.391 0.000 1.026 74 S CB -0.592 62.504 63.200 -0.172 0.000 1.009 74 S HN 0.712 nan 8.310 nan 0.000 0.429 75 A N 2.485 125.291 122.820 -0.022 0.000 2.322 75 A HA 0.725 5.044 4.320 -0.001 0.000 0.269 75 A C -0.104 177.538 177.584 0.096 0.000 1.094 75 A CA -0.472 51.594 52.037 0.047 0.000 0.807 75 A CB 0.051 19.064 19.000 0.022 0.000 1.047 75 A HN 0.742 nan 8.150 nan 0.000 0.487 76 L N 1.508 122.730 121.223 -0.002 0.000 2.578 76 L HA 0.151 4.490 4.340 -0.001 0.000 0.279 76 L C -0.193 176.578 176.870 -0.165 0.000 1.227 76 L CA 1.367 56.069 54.840 -0.229 0.000 0.900 76 L CB -0.917 40.852 42.059 -0.483 0.000 1.144 76 L HN 0.764 nan 8.230 nan 0.000 0.496 77 Y N 1.419 121.799 120.300 0.133 0.000 4.841 77 Y HA -0.255 4.295 4.550 -0.001 0.000 0.242 77 Y C 0.465 176.436 175.900 0.119 0.000 1.002 77 Y CA 0.383 58.533 58.100 0.084 0.000 2.011 77 Y CB -2.872 35.587 38.460 -0.001 0.000 1.554 77 Y HN 0.628 nan 8.280 nan 0.000 0.618 78 D N 2.238 122.812 120.400 0.289 0.000 2.450 78 D HA 0.266 4.906 4.640 -0.001 0.000 0.247 78 D C 0.409 176.948 176.300 0.398 0.000 1.162 78 D CA 0.666 54.855 54.000 0.315 0.000 0.879 78 D CB 0.473 41.475 40.800 0.337 0.000 1.163 78 D HN 0.404 nan 8.370 nan 0.000 0.472 79 Q N 0.418 120.450 119.800 0.387 0.000 2.394 79 Q HA 0.811 5.150 4.340 -0.001 0.000 0.273 79 Q C -1.174 175.139 176.000 0.521 0.000 1.089 79 Q CA -1.168 54.888 55.803 0.421 0.000 0.812 79 Q CB 2.570 31.489 28.738 0.301 0.000 1.353 79 Q HN 0.446 nan 8.270 nan 0.000 0.438 80 A N 0.678 123.869 122.820 0.618 0.000 2.513 80 A HA 0.891 5.211 4.320 -0.001 0.000 0.296 80 A C -0.514 177.471 177.584 0.669 0.000 1.052 80 A CA 0.253 52.657 52.037 0.613 0.000 0.714 80 A CB 1.525 20.831 19.000 0.510 0.000 1.279 80 A HN 0.857 nan 8.150 nan 0.000 0.397 81 G N 0.509 109.689 108.800 0.633 0.000 2.609 81 G HA2 0.582 4.541 3.960 -0.001 0.000 0.082 81 G HA3 0.582 4.541 3.960 -0.001 0.000 0.082 81 G C -1.169 174.007 174.900 0.461 0.000 1.075 81 G CA 0.484 45.937 45.100 0.589 0.000 1.172 81 G HN 2.004 nan 8.290 nan 0.000 0.532 82 I N -1.909 118.913 120.570 0.419 0.000 2.957 82 I HA 0.955 5.124 4.170 -0.001 0.000 0.310 82 I C -1.095 175.232 176.117 0.349 0.000 1.063 82 I CA -1.718 59.796 61.300 0.357 0.000 1.033 82 I CB 2.103 40.358 38.000 0.424 0.000 1.230 82 I HN 0.567 nan 8.210 nan 0.000 0.447 83 F N 3.630 123.619 119.950 0.065 0.000 2.601 83 F HA 0.806 5.333 4.527 -0.001 0.000 0.309 83 F C -1.542 174.282 175.800 0.039 0.000 1.089 83 F CA -0.760 57.255 58.000 0.025 0.000 0.940 83 F CB 1.853 40.798 39.000 -0.090 0.000 1.273 83 F HN 0.417 nan 8.300 nan 0.000 0.450 84 I N 4.689 125.067 120.570 -0.320 0.000 2.476 84 I HA 0.500 4.670 4.170 -0.001 0.000 0.281 84 I C -0.107 176.017 176.117 0.012 0.000 1.040 84 I CA -0.627 60.643 61.300 -0.050 0.000 1.094 84 I CB 1.663 39.675 38.000 0.019 0.000 1.219 84 I HN 0.726 nan 8.210 nan 0.000 0.450 85 G N 2.710 111.721 108.800 0.351 0.000 2.400 85 G HA2 0.597 4.557 3.960 -0.001 0.000 0.333 85 G HA3 0.597 4.557 3.960 -0.001 0.000 0.333 85 G C 0.296 175.581 174.900 0.642 0.000 1.143 85 G CA -0.211 45.211 45.100 0.536 0.000 0.914 85 G HN 0.710 nan 8.290 nan 0.000 0.480 86 G N -0.438 108.681 108.800 0.531 0.000 2.868 86 G HA2 0.468 4.428 3.960 -0.001 0.000 0.201 86 G HA3 0.468 4.428 3.960 -0.001 0.000 0.201 86 G C 0.611 175.658 174.900 0.246 0.000 1.130 86 G CA 1.153 46.505 45.100 0.421 0.000 0.777 86 G HN 1.168 nan 8.290 nan 0.000 0.680 87 T N -2.819 111.853 114.554 0.197 0.000 2.681 87 T HA 0.434 4.784 4.350 -0.001 0.000 0.296 87 T C 0.173 174.992 174.700 0.198 0.000 1.157 87 T CA -0.302 61.874 62.100 0.127 0.000 1.025 87 T CB 2.015 70.905 68.868 0.037 0.000 1.441 87 T HN -0.003 nan 8.240 nan 0.000 0.504 88 E N 0.414 120.618 120.200 0.006 0.000 2.418 88 E HA 0.016 4.366 4.350 -0.001 0.000 0.197 88 E C 0.952 177.712 176.600 0.267 0.000 1.026 88 E CA 1.257 57.580 56.400 -0.127 0.000 0.862 88 E CB -0.050 29.351 29.700 -0.498 0.000 0.799 88 E HN 0.791 nan 8.360 nan 0.000 0.518 89 T N -2.765 111.867 114.554 0.131 0.000 3.200 89 T HA 0.534 4.884 4.350 -0.001 0.000 0.284 89 T C 0.140 174.720 174.700 -0.200 0.000 1.009 89 T CA -0.350 61.745 62.100 -0.008 0.000 0.907 89 T CB 0.982 69.820 68.868 -0.051 0.000 1.120 89 T HN 0.038 nan 8.240 nan 0.000 0.534 90 A N 2.013 124.752 122.820 -0.135 0.000 2.679 90 A HA 0.653 4.972 4.320 -0.001 0.000 0.288 90 A C -0.856 176.624 177.584 -0.173 0.000 1.160 90 A CA -1.050 50.790 52.037 -0.328 0.000 0.763 90 A CB 0.657 19.466 19.000 -0.318 0.000 1.270 90 A HN 0.588 nan 8.150 nan 0.000 0.417 91 W N 0.847 121.998 121.300 -0.248 0.000 2.937 91 W HA 0.770 5.429 4.660 -0.001 0.000 0.360 91 W C -2.202 174.157 176.519 -0.265 0.000 1.215 91 W CA -1.041 56.150 57.345 -0.258 0.000 1.183 91 W CB 0.779 30.066 29.460 -0.287 0.000 1.458 91 W HN 0.364 nan 8.180 nan 0.000 0.574 92 I N 1.983 122.655 120.570 0.170 0.000 2.644 92 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 92 I C -0.666 175.479 176.117 0.046 0.000 1.180 92 I CA -0.821 60.592 61.300 0.187 0.000 1.040 92 I CB 2.646 40.777 38.000 0.219 0.000 1.255 92 I HN 0.431 nan 8.210 nan 0.000 0.422 93 K N 5.070 125.632 120.400 0.271 0.000 2.435 93 K HA 0.999 5.318 4.320 -0.001 0.000 0.251 93 K C -1.551 175.249 176.600 0.333 0.000 0.954 93 K CA -0.758 55.694 56.287 0.275 0.000 0.820 93 K CB 3.196 35.912 32.500 0.360 0.000 1.292 93 K HN 0.647 nan 8.250 nan 0.000 0.436 94 A N 0.641 123.667 122.820 0.343 0.000 2.594 94 A HA 0.833 5.153 4.320 -0.001 0.000 0.296 94 A C -0.541 177.262 177.584 0.366 0.000 1.061 94 A CA -0.112 52.130 52.037 0.343 0.000 0.689 94 A CB 1.454 20.649 19.000 0.324 0.000 1.280 94 A HN 1.293 nan 8.150 nan 0.000 0.406 95 G N 0.103 109.088 108.800 0.310 0.000 2.351 95 G HA2 0.456 4.416 3.960 -0.001 0.000 0.279 95 G HA3 0.456 4.416 3.960 -0.001 0.000 0.279 95 G C -1.405 173.509 174.900 0.024 0.000 1.297 95 G CA -0.475 44.803 45.100 0.298 0.000 0.886 95 G HN 0.905 nan 8.290 nan 0.000 0.493 96 I N 1.046 121.521 120.570 -0.158 0.000 2.581 96 I HA 0.554 4.724 4.170 -0.001 0.000 0.288 96 I C 0.312 176.262 176.117 -0.279 0.000 1.047 96 I CA 0.029 61.021 61.300 -0.513 0.000 1.374 96 I CB 1.348 38.708 38.000 -1.067 0.000 1.423 96 I HN 0.698 nan 8.210 nan 0.000 0.549 97 E N 4.028 124.083 120.200 -0.241 0.000 2.278 97 E HA 0.307 4.657 4.350 -0.001 0.000 0.272 97 E C -1.666 174.939 176.600 0.009 0.000 0.890 97 E CA -0.554 55.836 56.400 -0.016 0.000 0.770 97 E CB 1.641 31.447 29.700 0.177 0.000 1.212 97 E HN 0.244 nan 8.360 nan 0.000 0.415 98 F N 3.416 123.280 119.950 -0.144 0.000 2.399 98 F HA 0.359 4.886 4.527 -0.001 0.000 0.342 98 F C -0.179 175.587 175.800 -0.056 0.000 1.106 98 F CA 0.067 58.006 58.000 -0.102 0.000 1.196 98 F CB 0.808 39.792 39.000 -0.027 0.000 1.163 98 F HN 0.488 nan 8.300 nan 0.000 0.547 99 N N 2.250 120.818 118.700 -0.220 0.000 2.554 99 N HA 0.277 5.016 4.740 -0.001 0.000 0.271 99 N C -0.799 174.577 175.510 -0.223 0.000 1.081 99 N CA -0.652 52.297 53.050 -0.169 0.000 0.994 99 N CB 1.650 40.136 38.487 -0.001 0.000 1.641 99 N HN 0.563 nan 8.380 nan 0.000 0.511 100 D N 0.161 120.459 120.400 -0.170 0.000 3.671 100 D HA -0.229 4.411 4.640 -0.001 0.000 0.204 100 D C 0.809 177.026 176.300 -0.139 0.000 1.267 100 D CA 2.960 56.886 54.000 -0.124 0.000 2.305 100 D CB -1.238 39.499 40.800 -0.105 0.000 1.237 100 D HN 0.817 nan 8.370 nan 0.000 0.443 101 G N 0.061 108.690 108.800 -0.286 0.000 4.359 101 G HA2 0.001 3.960 3.960 -0.001 0.000 0.184 101 G HA3 0.001 3.960 3.960 -0.001 0.000 0.184 101 G C -0.175 174.285 174.900 -0.733 0.000 1.095 101 G CA 0.541 45.434 45.100 -0.346 0.000 0.970 101 G HN 0.317 nan 8.290 nan 0.000 0.317 102 Q N 3.078 122.620 119.800 -0.430 0.000 2.326 102 Q HA 0.343 4.682 4.340 -0.001 0.000 0.314 102 Q C -2.237 173.436 176.000 -0.544 0.000 1.091 102 Q CA -0.574 55.006 55.803 -0.373 0.000 0.974 102 Q CB 0.833 29.456 28.738 -0.191 0.000 1.220 102 Q HN 0.327 nan 8.270 nan 0.000 0.398 103 P HA 0.243 nan 4.420 nan 0.000 0.294 103 P C -1.234 175.985 177.300 -0.136 0.000 1.294 103 P CA -0.492 62.435 63.100 -0.289 0.000 0.827 103 P CB 1.828 33.492 31.700 -0.060 0.000 0.992 104 S N 2.153 117.765 115.700 -0.148 0.000 2.607 104 S HA 0.594 5.064 4.470 -0.001 0.000 0.303 104 S C -0.238 174.271 174.600 -0.152 0.000 1.086 104 S CA -0.570 57.585 58.200 -0.075 0.000 0.995 104 S CB 1.085 64.280 63.200 -0.008 0.000 1.084 104 S HN 0.487 nan 8.310 nan 0.000 0.507 105 I N 1.762 122.265 120.570 -0.112 0.000 2.378 105 I HA 0.770 4.939 4.170 -0.001 0.000 0.291 105 I C 0.173 176.279 176.117 -0.017 0.000 0.992 105 I CA 0.354 61.538 61.300 -0.192 0.000 1.154 105 I CB 0.652 38.453 38.000 -0.332 0.000 1.315 105 I HN 0.733 nan 8.210 nan 0.000 0.448 106 G N 4.961 113.812 108.800 0.086 0.000 2.782 106 G HA2 0.659 4.618 3.960 -0.001 0.000 0.304 106 G HA3 0.659 4.618 3.960 -0.001 0.000 0.304 106 G C -1.949 173.125 174.900 0.289 0.000 1.315 106 G CA -0.409 44.815 45.100 0.207 0.000 0.791 106 G HN 0.784 nan 8.290 nan 0.000 0.519 107 C N -0.865 118.653 119.300 0.363 0.000 3.239 107 C HA 0.768 5.228 4.460 -0.001 0.000 0.329 107 C C -1.494 173.762 174.990 0.444 0.000 1.252 107 C CA -0.323 58.913 59.018 0.364 0.000 1.323 107 C CB 0.963 28.869 27.740 0.278 0.000 1.663 107 C HN 0.815 nan 8.230 nan 0.000 0.487 108 V N 4.601 124.762 119.914 0.413 0.000 2.525 108 V HA 0.523 4.643 4.120 -0.001 0.000 0.299 108 V C -0.505 175.701 176.094 0.186 0.000 1.034 108 V CA -0.412 62.118 62.300 0.383 0.000 0.863 108 V CB 1.731 33.855 31.823 0.500 0.000 0.999 108 V HN 0.762 nan 8.190 nan 0.000 0.423 109 V N 3.961 123.890 119.914 0.025 0.000 2.347 109 V HA 0.452 4.572 4.120 -0.001 0.000 0.280 109 V C 0.253 176.117 176.094 -0.384 0.000 1.021 109 V CA -0.192 62.034 62.300 -0.123 0.000 0.847 109 V CB 1.857 33.652 31.823 -0.046 0.000 0.990 109 V HN 0.916 nan 8.190 nan 0.000 0.444 110 T N 4.288 118.408 114.554 -0.722 0.000 2.788 110 T HA 0.311 4.660 4.350 -0.001 0.000 0.296 110 T C -0.063 174.206 174.700 -0.719 0.000 1.009 110 T CA -0.326 61.193 62.100 -0.969 0.000 0.949 110 T CB 0.378 68.050 68.868 -1.993 0.000 0.946 110 T HN 0.599 nan 8.240 nan 0.000 0.453 111 N N 3.555 121.963 118.700 -0.488 0.000 2.804 111 N HA 0.265 5.005 4.740 -0.001 0.000 0.251 111 N C 0.542 175.873 175.510 -0.298 0.000 1.250 111 N CA -0.501 52.324 53.050 -0.375 0.000 0.820 111 N CB -0.449 37.862 38.487 -0.292 0.000 1.156 111 N HN 0.792 nan 8.380 nan 0.000 0.512 112 N N 1.001 119.525 118.700 -0.294 0.000 2.649 112 N HA -0.257 4.483 4.740 -0.001 0.000 0.214 112 N C -0.924 174.454 175.510 -0.221 0.000 1.042 112 N CA 1.466 54.393 53.050 -0.206 0.000 1.906 112 N CB -0.891 37.504 38.487 -0.153 0.000 0.898 112 N HN 0.571 nan 8.380 nan 0.000 0.532 113 N N -0.475 118.062 118.700 -0.271 0.000 2.225 113 N HA 0.446 5.186 4.740 -0.001 0.000 0.298 113 N C -1.631 173.631 175.510 -0.414 0.000 1.076 113 N CA -0.504 52.374 53.050 -0.287 0.000 0.792 113 N CB 2.000 40.377 38.487 -0.183 0.000 1.498 113 N HN -0.038 nan 8.380 nan 0.000 0.474 114 S N 0.765 116.123 115.700 -0.569 0.000 2.548 114 S HA 0.119 4.589 4.470 -0.001 0.000 0.277 114 S C -0.745 173.622 174.600 -0.389 0.000 1.315 114 S CA -0.145 57.620 58.200 -0.724 0.000 1.050 114 S CB 0.460 62.788 63.200 -1.453 0.000 0.918 114 S HN 0.474 nan 8.310 nan 0.000 0.497 115 D N 3.113 123.396 120.400 -0.195 0.000 2.440 115 D HA 0.263 4.903 4.640 -0.001 0.000 0.252 115 D C -0.975 175.465 176.300 0.233 0.000 1.180 115 D CA -0.648 53.373 54.000 0.034 0.000 0.894 115 D CB 0.480 41.268 40.800 -0.020 0.000 1.111 115 D HN 0.598 nan 8.370 nan 0.000 0.544 116 W N 3.595 124.985 121.300 0.150 0.000 2.627 116 W HA 0.681 5.341 4.660 -0.001 0.000 0.339 116 W C -1.309 175.317 176.519 0.179 0.000 1.058 116 W CA -1.156 56.326 57.345 0.229 0.000 1.223 116 W CB 0.636 30.364 29.460 0.447 0.000 1.389 116 W HN 0.272 nan 8.180 nan 0.000 0.541 117 S N 2.156 117.934 115.700 0.130 0.000 2.566 117 S HA 0.782 5.251 4.470 -0.001 0.000 0.298 117 S C -0.797 173.699 174.600 -0.174 0.000 1.083 117 S CA -0.569 57.554 58.200 -0.129 0.000 0.978 117 S CB 2.532 65.736 63.200 0.008 0.000 1.073 117 S HN 0.726 nan 8.310 nan 0.000 0.491 118 T N -0.184 114.186 114.554 -0.306 0.000 2.762 118 T HA 0.857 5.206 4.350 -0.001 0.000 0.301 118 T C -0.391 174.231 174.700 -0.130 0.000 1.299 118 T CA 0.173 62.142 62.100 -0.218 0.000 1.005 118 T CB 1.198 69.779 68.868 -0.477 0.000 1.377 118 T HN 1.706 nan 8.240 nan 0.000 0.504 119 G N 0.540 109.301 108.800 -0.065 0.000 2.342 119 G HA2 0.452 4.412 3.960 -0.001 0.000 0.297 119 G HA3 0.452 4.412 3.960 -0.001 0.000 0.297 119 G C -1.747 173.143 174.900 -0.018 0.000 1.313 119 G CA -0.930 44.146 45.100 -0.040 0.000 0.830 119 G HN 0.848 nan 8.290 nan 0.000 0.506 120 L N 0.331 121.549 121.223 -0.008 0.000 2.453 120 L HA 0.411 4.750 4.340 -0.001 0.000 0.272 120 L C -0.374 176.508 176.870 0.020 0.000 1.182 120 L CA -0.179 54.660 54.840 -0.002 0.000 0.858 120 L CB 0.525 42.576 42.059 -0.013 0.000 1.120 120 L HN 0.441 nan 8.230 nan 0.000 0.474 121 F N 5.788 125.654 119.950 -0.141 0.000 2.427 121 F HA 0.455 4.982 4.527 -0.001 0.000 0.348 121 F C -1.557 174.190 175.800 -0.088 0.000 1.125 121 F CA -2.010 55.874 58.000 -0.193 0.000 0.989 121 F CB 1.164 39.992 39.000 -0.286 0.000 1.165 121 F HN 0.294 nan 8.300 nan 0.000 0.442 122 P HA 0.161 nan 4.420 nan 0.000 0.220 122 P C 0.871 177.822 177.300 -0.581 0.000 1.154 122 P CA 0.566 63.394 63.100 -0.454 0.000 0.830 122 P CB 0.108 31.661 31.700 -0.245 0.000 0.803 123 G N 1.120 109.291 108.800 -1.048 0.000 2.466 123 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.279 123 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.279 123 G C -0.005 174.857 174.900 -0.063 0.000 1.410 123 G CA -0.239 44.559 45.100 -0.504 0.000 1.065 123 G HN 0.271 nan 8.290 nan 0.000 0.547 124 N N 1.100 119.968 118.700 0.280 0.000 2.415 124 N HA 0.205 4.944 4.740 -0.001 0.000 0.246 124 N C -0.928 174.924 175.510 0.569 0.000 1.078 124 N CA -2.257 51.008 53.050 0.359 0.000 0.942 124 N CB 1.509 40.150 38.487 0.257 0.000 1.140 124 N HN 0.028 nan 8.380 nan 0.000 0.501 125 P HA -0.105 nan 4.420 nan 0.000 0.220 125 P C 0.781 178.365 177.300 0.474 0.000 1.144 125 P CA 1.049 64.369 63.100 0.366 0.000 0.800 125 P CB 0.129 32.036 31.700 0.345 0.000 0.772 126 G N -1.479 107.540 108.800 0.364 0.000 3.284 126 G HA2 0.042 4.002 3.960 -0.001 0.000 0.236 126 G HA3 0.042 4.002 3.960 -0.001 0.000 0.236 126 G C -0.294 174.693 174.900 0.144 0.000 1.158 126 G CA 0.082 45.321 45.100 0.231 0.000 0.774 126 G HN 0.180 nan 8.290 nan 0.000 0.545 127 D N -0.313 120.235 120.400 0.247 0.000 2.296 127 D HA 0.257 4.896 4.640 -0.001 0.000 0.224 127 D C -0.869 175.511 176.300 0.132 0.000 1.324 127 D CA -0.616 53.398 54.000 0.023 0.000 0.940 127 D CB 0.231 41.018 40.800 -0.021 0.000 1.492 127 D HN 0.103 nan 8.370 nan 0.000 0.531 128 F N -0.044 119.821 119.950 -0.142 0.000 2.692 128 F HA 0.828 5.355 4.527 -0.001 0.000 0.320 128 F C -1.005 174.770 175.800 -0.042 0.000 1.123 128 F CA -0.952 57.102 58.000 0.090 0.000 0.961 128 F CB 1.397 40.595 39.000 0.330 0.000 1.383 128 F HN -0.024 nan 8.300 nan 0.000 0.483 132 V N 2.902 122.969 119.914 0.256 0.000 2.588 132 V HA 0.562 4.681 4.120 -0.001 0.000 0.304 132 V C -0.467 175.692 176.094 0.107 0.000 1.042 132 V CA -0.592 61.844 62.300 0.227 0.000 0.877 132 V CB 2.223 34.246 31.823 0.333 0.000 0.996 132 V HN 0.799 nan 8.190 nan 0.000 0.425 133 T N 2.777 117.310 114.554 -0.036 0.000 2.812 133 T HA 0.435 4.784 4.350 -0.001 0.000 0.282 133 T C -0.266 174.230 174.700 -0.339 0.000 0.990 133 T CA -0.432 61.558 62.100 -0.182 0.000 0.960 133 T CB 1.473 70.271 68.868 -0.117 0.000 0.948 133 T HN 0.624 nan 8.240 nan 0.000 0.438 134 S N 3.707 119.001 115.700 -0.677 0.000 2.542 134 S HA 0.456 4.926 4.470 -0.001 0.000 0.245 134 S C -0.621 173.664 174.600 -0.525 0.000 1.325 134 S CA -0.926 56.849 58.200 -0.708 0.000 1.176 134 S CB -0.286 62.166 63.200 -1.247 0.000 1.045 134 S HN 0.748 nan 8.310 nan 0.000 0.481 135 K N 2.821 123.050 120.400 -0.286 0.000 2.345 135 K HA 0.799 5.118 4.320 -0.001 0.000 0.255 135 K C 0.199 176.729 176.600 -0.117 0.000 0.934 135 K CA -0.568 55.608 56.287 -0.185 0.000 0.801 135 K CB 1.435 33.855 32.500 -0.134 0.000 1.137 135 K HN 0.437 nan 8.250 nan 0.000 0.424 136 S N 1.901 117.549 115.700 -0.087 0.000 4.074 136 S HA -0.187 4.283 4.470 -0.001 0.000 0.626 136 S C -0.106 174.478 174.600 -0.027 0.000 1.989 136 S CA 0.993 59.167 58.200 -0.042 0.000 4.158 136 S CB -1.254 61.929 63.200 -0.028 0.000 0.211 136 S HN 0.953 nan 8.310 nan 0.000 0.599 137 D N 1.377 121.784 120.400 0.011 0.000 2.462 137 D HA 0.385 5.025 4.640 -0.001 0.000 0.221 137 D C -0.370 175.976 176.300 0.077 0.000 1.173 137 D CA 0.242 54.287 54.000 0.074 0.000 0.831 137 D CB 0.412 41.265 40.800 0.089 0.000 1.001 137 D HN 0.193 nan 8.370 nan 0.000 0.499 138 V N 1.880 121.801 119.914 0.011 0.000 2.539 138 V HA 0.307 4.427 4.120 -0.001 0.000 0.292 138 V C 0.122 176.200 176.094 -0.026 0.000 1.045 138 V CA -0.530 61.775 62.300 0.008 0.000 0.945 138 V CB 2.494 34.310 31.823 -0.012 0.000 0.993 138 V HN 0.002 nan 8.190 nan 0.000 0.464 139 I N 4.692 125.274 120.570 0.019 0.000 2.436 139 I HA 0.520 4.689 4.170 -0.001 0.000 0.289 139 I C -0.132 176.003 176.117 0.031 0.000 1.010 139 I CA -0.435 60.869 61.300 0.007 0.000 1.098 139 I CB 1.765 39.825 38.000 0.101 0.000 1.266 139 I HN 0.646 nan 8.210 nan 0.000 0.434 140 R N 7.215 127.722 120.500 0.012 0.000 2.439 140 R HA 0.709 5.049 4.340 -0.001 0.000 0.310 140 R C -1.585 174.769 176.300 0.090 0.000 0.955 140 R CA -0.480 55.648 56.100 0.047 0.000 0.853 140 R CB 1.487 31.798 30.300 0.017 0.000 1.171 140 R HN 0.581 nan 8.270 nan 0.000 0.449 141 I N 4.395 125.051 120.570 0.142 0.000 2.406 141 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 141 I C -0.395 175.875 176.117 0.255 0.000 0.999 141 I CA -0.708 60.719 61.300 0.211 0.000 1.124 141 I CB 2.101 40.243 38.000 0.237 0.000 1.289 141 I HN 0.588 nan 8.210 nan 0.000 0.441 142 Q N 5.263 125.250 119.800 0.313 0.000 2.528 142 Q HA 0.608 4.948 4.340 -0.001 0.000 0.289 142 Q C -1.553 174.782 176.000 0.560 0.000 1.091 142 Q CA -0.872 55.151 55.803 0.367 0.000 0.797 142 Q CB 3.130 32.060 28.738 0.320 0.000 1.466 142 Q HN 0.583 nan 8.270 nan 0.000 0.436 143 Y N -2.351 118.224 120.300 0.459 0.000 2.669 143 Y HA 0.878 5.428 4.550 -0.001 0.000 0.335 143 Y C -0.998 175.064 175.900 0.271 0.000 1.116 143 Y CA -1.103 57.290 58.100 0.488 0.000 1.081 143 Y CB 1.957 40.678 38.460 0.435 0.000 1.297 143 Y HN 0.550 nan 8.280 nan 0.000 0.484 144 S N 0.586 116.447 115.700 0.269 0.000 2.537 144 S HA 0.505 4.974 4.470 -0.001 0.000 0.270 144 S C -0.316 174.485 174.600 0.336 0.000 1.142 144 S CA -0.492 57.549 58.200 -0.265 0.000 0.870 144 S CB 1.007 63.295 63.200 -1.520 0.000 1.112 144 S HN 1.093 nan 8.310 nan 0.000 0.466 145 I N 0.609 121.295 120.570 0.193 0.000 4.057 145 I HA 0.488 4.658 4.170 -0.001 0.000 0.334 145 I C 0.386 176.690 176.117 0.313 0.000 1.308 145 I CA 0.021 61.544 61.300 0.372 0.000 1.125 145 I CB 0.181 38.270 38.000 0.148 0.000 1.034 145 I HN 0.527 nan 8.210 nan 0.000 0.401 146 D N -0.087 120.294 120.400 -0.031 0.000 2.525 146 D HA 0.226 4.866 4.640 -0.001 0.000 0.231 146 D C 1.525 177.382 176.300 -0.738 0.000 1.216 146 D CA 0.362 54.263 54.000 -0.165 0.000 0.813 146 D CB 0.395 41.112 40.800 -0.139 0.000 1.108 146 D HN 0.300 nan 8.370 nan 0.000 0.524 147 G N 0.734 108.671 108.800 -1.439 0.000 2.189 147 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.267 147 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.267 147 G C 0.987 175.436 174.900 -0.751 0.000 0.975 147 G CA 0.956 44.989 45.100 -1.777 0.000 0.644 147 G HN 0.475 nan 8.290 nan 0.000 0.537 148 K N -0.790 119.244 120.400 -0.609 0.000 2.380 148 K HA 0.132 4.452 4.320 -0.001 0.000 0.200 148 K C 0.344 176.791 176.600 -0.254 0.000 1.201 148 K CA 0.288 56.422 56.287 -0.256 0.000 0.916 148 K CB 0.353 32.745 32.500 -0.179 0.000 1.187 148 K HN 0.284 nan 8.250 nan 0.000 0.498 149 N N 0.375 118.795 118.700 -0.467 0.000 2.421 149 N HA 0.181 4.920 4.740 -0.001 0.000 0.285 149 N C -1.564 173.570 175.510 -0.626 0.000 1.027 149 N CA -0.476 52.369 53.050 -0.341 0.000 0.918 149 N CB 0.687 39.040 38.487 -0.224 0.000 1.152 149 N HN 0.099 nan 8.380 nan 0.000 0.485 150 W N 3.721 124.945 121.300 -0.127 0.000 2.374 150 W HA 0.354 5.013 4.660 -0.001 0.000 0.302 150 W C -2.151 174.264 176.519 -0.174 0.000 0.942 150 W CA -1.717 55.544 57.345 -0.139 0.000 1.666 150 W CB 0.267 29.688 29.460 -0.065 0.000 1.593 150 W HN 0.310 nan 8.180 nan 0.000 0.412 151 P HA 0.026 nan 4.420 nan 0.000 0.269 151 P C -0.281 176.987 177.300 -0.053 0.000 1.215 151 P CA -0.238 62.755 63.100 -0.178 0.000 0.780 151 P CB 1.523 33.014 31.700 -0.347 0.000 0.898 152 L N 2.778 124.031 121.223 0.049 0.000 2.397 152 L HA 0.089 4.428 4.340 -0.001 0.000 0.271 152 L C 0.965 177.950 176.870 0.191 0.000 1.148 152 L CA 0.284 55.195 54.840 0.119 0.000 0.825 152 L CB 0.217 42.332 42.059 0.093 0.000 1.117 152 L HN 0.314 nan 8.230 nan 0.000 0.456 153 L N 2.820 124.186 121.223 0.239 0.000 2.586 153 L HA 0.496 4.836 4.340 -0.001 0.000 0.204 153 L C 0.029 177.017 176.870 0.197 0.000 1.053 153 L CA 0.377 55.386 54.840 0.282 0.000 0.856 153 L CB 0.046 42.332 42.059 0.378 0.000 1.192 153 L HN 0.796 nan 8.230 nan 0.000 0.484 154 R N -0.444 120.163 120.500 0.178 0.000 2.643 154 R HA 0.639 4.978 4.340 -0.001 0.000 0.269 154 R C -2.285 174.084 176.300 0.116 0.000 1.037 154 R CA -0.400 55.784 56.100 0.140 0.000 0.894 154 R CB 1.435 31.828 30.300 0.156 0.000 1.238 154 R HN -0.024 nan 8.270 nan 0.000 0.459 155 L N 5.104 126.380 121.223 0.088 0.000 2.491 155 L HA 0.685 5.024 4.340 -0.001 0.000 0.267 155 L C -1.355 175.550 176.870 0.058 0.000 0.971 155 L CA -0.159 54.722 54.840 0.068 0.000 0.857 155 L CB 1.051 43.142 42.059 0.054 0.000 1.226 155 L HN 0.970 nan 8.230 nan 0.000 0.408 156 C N 0.267 119.605 119.300 0.064 0.000 3.321 156 C HA 0.986 5.446 4.460 -0.001 0.000 0.363 156 C C 0.205 175.235 174.990 0.066 0.000 1.705 156 C CA -0.023 59.029 59.018 0.055 0.000 1.298 156 C CB 1.607 29.380 27.740 0.055 0.000 2.086 156 C HN 0.890 nan 8.230 nan 0.000 0.438 157 T N -1.658 112.933 114.554 0.061 0.000 2.823 157 T HA 0.431 4.781 4.350 -0.001 0.000 0.279 157 T C -0.384 174.398 174.700 0.138 0.000 0.998 157 T CA -0.203 61.950 62.100 0.088 0.000 0.994 157 T CB 1.126 70.023 68.868 0.049 0.000 0.960 157 T HN 1.063 nan 8.240 nan 0.000 0.448 158 W N 5.535 126.816 121.300 -0.032 0.000 2.385 158 W HA 0.101 4.761 4.660 -0.001 0.000 0.336 158 W C -1.630 174.869 176.519 -0.034 0.000 1.351 158 W CA -1.642 55.685 57.345 -0.029 0.000 1.295 158 W CB 0.810 30.259 29.460 -0.020 0.000 1.239 158 W HN 0.666 nan 8.180 nan 0.000 0.565 159 P HA 0.080 nan 4.420 nan 0.000 0.245 159 P C 0.709 177.503 177.300 -0.844 0.000 1.203 159 P CA 0.473 63.174 63.100 -0.664 0.000 0.792 159 P CB 0.575 31.936 31.700 -0.565 0.000 0.997 160 G N 0.487 108.305 108.800 -1.635 0.000 2.630 160 G HA2 0.435 4.395 3.960 -0.001 0.000 0.223 160 G HA3 0.435 4.395 3.960 -0.001 0.000 0.223 160 G C 0.162 174.946 174.900 -0.192 0.000 1.434 160 G CA 0.357 44.953 45.100 -0.839 0.000 1.057 160 G HN 0.275 nan 8.290 nan 0.000 0.570 161 T N -3.195 111.497 114.554 0.230 0.000 2.850 161 T HA 0.381 4.730 4.350 -0.001 0.000 0.269 161 T C 1.549 176.475 174.700 0.376 0.000 1.075 161 T CA -0.438 61.813 62.100 0.252 0.000 0.987 161 T CB 0.885 69.840 68.868 0.146 0.000 1.889 161 T HN 0.157 nan 8.240 nan 0.000 0.584 162 R N 0.990 121.618 120.500 0.214 0.000 2.070 162 R HA 0.133 4.472 4.340 -0.001 0.000 0.233 162 R C 0.620 177.006 176.300 0.143 0.000 1.137 162 R CA 1.160 57.351 56.100 0.152 0.000 0.945 162 R CB -0.880 29.478 30.300 0.096 0.000 0.845 162 R HN 0.601 nan 8.270 nan 0.000 0.430 163 K N 2.120 122.614 120.400 0.157 0.000 2.378 163 K HA 0.082 4.402 4.320 -0.001 0.000 0.288 163 K C -0.223 176.498 176.600 0.201 0.000 1.057 163 K CA 0.370 56.741 56.287 0.140 0.000 0.971 163 K CB 0.513 33.094 32.500 0.135 0.000 0.975 163 K HN 0.057 nan 8.250 nan 0.000 0.475 164 R N 2.638 123.194 120.500 0.093 0.000 2.534 164 R HA 0.290 4.630 4.340 -0.001 0.000 0.301 164 R C -0.961 175.351 176.300 0.018 0.000 0.961 164 R CA -0.792 55.335 56.100 0.045 0.000 0.871 164 R CB 1.245 31.390 30.300 -0.259 0.000 1.170 164 R HN 0.423 nan 8.270 nan 0.000 0.446 165 F N 3.989 123.932 119.950 -0.011 0.000 2.385 165 F HA 0.405 4.931 4.527 -0.001 0.000 0.360 165 F C -0.598 175.105 175.800 -0.162 0.000 1.122 165 F CA -1.051 56.907 58.000 -0.069 0.000 1.090 165 F CB 0.661 39.700 39.000 0.064 0.000 1.150 165 F HN 0.399 nan 8.300 nan 0.000 0.472 166 I N 5.950 126.079 120.570 -0.736 0.000 2.404 166 I HA 0.859 5.028 4.170 -0.001 0.000 0.293 166 I C -0.296 175.237 176.117 -0.974 0.000 0.992 166 I CA -0.144 60.684 61.300 -0.786 0.000 1.149 166 I CB 1.137 38.429 38.000 -1.181 0.000 1.315 166 I HN 0.655 nan 8.210 nan 0.000 0.446 167 G N 5.518 113.875 108.800 -0.738 0.000 2.488 167 G HA2 0.526 4.485 3.960 -0.001 0.000 0.301 167 G HA3 0.526 4.485 3.960 -0.001 0.000 0.301 167 G C -1.110 173.652 174.900 -0.231 0.000 1.339 167 G CA -0.111 44.640 45.100 -0.583 0.000 0.803 167 G HN 0.948 nan 8.290 nan 0.000 0.482 171 C N 3.154 122.560 119.300 0.177 0.000 2.712 171 C HA 0.838 5.297 4.460 -0.001 0.000 0.308 171 C C 0.197 175.225 174.990 0.064 0.000 1.201 171 C CA -0.282 58.758 59.018 0.038 0.000 1.554 171 C CB 1.984 29.740 27.740 0.027 0.000 2.117 171 C HN 0.903 nan 8.230 nan 0.000 0.480 172 S N 2.296 117.988 115.700 -0.013 0.000 2.204 172 S HA 0.264 4.734 4.470 -0.001 0.000 0.147 172 S C -2.107 172.470 174.600 -0.039 0.000 1.711 172 S CA -0.414 57.792 58.200 0.011 0.000 1.274 172 S CB 0.716 63.925 63.200 0.015 0.000 1.257 172 S HN 0.598 nan 8.310 nan 0.000 0.404 173 P HA -0.070 nan 4.420 nan 0.000 0.216 173 P C 0.984 178.266 177.300 -0.031 0.000 1.150 173 P CA 1.123 64.183 63.100 -0.067 0.000 0.837 173 P CB 0.251 31.942 31.700 -0.015 0.000 0.786 174 K N -1.150 119.277 120.400 0.046 0.000 2.402 174 K HA 0.213 4.533 4.320 -0.001 0.000 0.204 174 K C 1.046 177.652 176.600 0.010 0.000 1.056 174 K CA 0.142 56.451 56.287 0.037 0.000 1.069 174 K CB 1.131 33.681 32.500 0.083 0.000 0.888 174 K HN 0.343 nan 8.250 nan 0.000 0.546 175 R N -0.824 119.677 120.500 0.002 0.000 3.145 175 R HA 0.497 4.837 4.340 -0.001 0.000 0.253 175 R C -1.057 175.237 176.300 -0.010 0.000 1.289 175 R CA -0.956 55.142 56.100 -0.004 0.000 1.030 175 R CB 1.152 31.454 30.300 0.003 0.000 1.387 175 R HN -0.159 nan 8.270 nan 0.000 0.466 176 K N -1.183 119.215 120.400 -0.004 0.000 2.527 176 K HA 0.417 4.736 4.320 -0.001 0.000 0.260 176 K C -0.423 176.182 176.600 0.007 0.000 0.937 176 K CA -0.024 56.267 56.287 0.006 0.000 0.826 176 K CB 2.003 34.505 32.500 0.003 0.000 1.359 176 K HN 0.888 nan 8.250 nan 0.000 0.434 177 G N 1.772 110.585 108.800 0.021 0.000 2.176 177 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.232 177 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.232 177 G C -0.349 174.536 174.900 -0.025 0.000 0.986 177 G CA 0.110 45.212 45.100 0.005 0.000 0.643 177 G HN 0.505 nan 8.290 nan 0.000 0.522 178 L N 2.394 123.605 121.223 -0.020 0.000 2.615 178 L HA 0.612 4.951 4.340 -0.001 0.000 0.271 178 L C 0.594 177.423 176.870 -0.068 0.000 1.183 178 L CA 0.619 55.419 54.840 -0.066 0.000 0.933 178 L CB 0.903 42.938 42.059 -0.040 0.000 1.199 178 L HN 0.264 nan 8.230 nan 0.000 0.487 179 S N 4.609 120.234 115.700 -0.125 0.000 2.422 179 S HA 0.815 5.285 4.470 -0.001 0.000 0.308 179 S C -0.284 174.198 174.600 -0.196 0.000 1.097 179 S CA -0.254 57.876 58.200 -0.117 0.000 1.099 179 S CB 0.386 63.516 63.200 -0.117 0.000 0.976 179 S HN 0.993 nan 8.310 nan 0.000 0.471 180 A N 4.396 127.116 122.820 -0.167 0.000 2.318 180 A HA 0.596 4.916 4.320 -0.001 0.000 0.317 180 A C -0.353 176.936 177.584 -0.492 0.000 1.159 180 A CA -0.694 51.120 52.037 -0.370 0.000 0.799 180 A CB 0.839 19.662 19.000 -0.296 0.000 1.194 180 A HN 0.818 nan 8.150 nan 0.000 0.479 181 E N 2.388 122.229 120.200 -0.597 0.000 2.156 181 E HA 0.558 4.908 4.350 -0.001 0.000 0.279 181 E C -1.728 174.456 176.600 -0.694 0.000 0.965 181 E CA -0.339 55.786 56.400 -0.457 0.000 0.789 181 E CB 0.690 30.228 29.700 -0.269 0.000 1.098 181 E HN 0.476 nan 8.360 nan 0.000 0.397 182 F N 2.666 122.577 119.950 -0.065 0.000 2.449 182 F HA 0.329 4.856 4.527 -0.001 0.000 0.342 182 F C 0.521 176.283 175.800 -0.063 0.000 1.127 182 F CA -0.407 57.552 58.000 -0.068 0.000 0.975 182 F CB 1.954 40.955 39.000 0.001 0.000 1.146 182 F HN 0.331 nan 8.300 nan 0.000 0.444 183 T N -1.907 112.668 114.554 0.035 0.000 2.831 183 T HA 0.457 4.807 4.350 -0.001 0.000 0.287 183 T C -0.173 174.543 174.700 0.027 0.000 1.070 183 T CA -1.091 61.020 62.100 0.018 0.000 1.010 183 T CB 1.587 70.438 68.868 -0.028 0.000 1.264 183 T HN 0.608 nan 8.240 nan 0.000 0.532 184 E N -0.071 120.156 120.200 0.045 0.000 2.403 184 E HA -0.164 4.185 4.350 -0.001 0.000 0.241 184 E C -0.485 176.135 176.600 0.033 0.000 1.201 184 E CA 0.116 56.561 56.400 0.075 0.000 0.721 184 E CB -1.511 28.292 29.700 0.171 0.000 1.245 184 E HN 0.538 nan 8.360 nan 0.000 0.392 185 I N 1.035 121.602 120.570 -0.005 0.000 2.556 185 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 185 I C 0.508 176.567 176.117 -0.098 0.000 1.114 185 I CA 0.329 61.570 61.300 -0.099 0.000 1.418 185 I CB 0.390 38.378 38.000 -0.020 0.000 1.394 185 I HN 0.080 nan 8.210 nan 0.000 0.552 186 L N 7.491 128.595 121.223 -0.199 0.000 2.476 186 L HA 0.400 4.739 4.340 -0.001 0.000 0.269 186 L C -1.140 175.687 176.870 -0.073 0.000 0.965 186 L CA -0.508 54.272 54.840 -0.101 0.000 0.845 186 L CB 2.168 44.181 42.059 -0.076 0.000 1.259 186 L HN 0.393 nan 8.230 nan 0.000 0.403 187 L N 4.071 125.311 121.223 0.027 0.000 2.353 187 L HA 0.653 4.993 4.340 -0.001 0.000 0.270 187 L C 0.211 177.117 176.870 0.060 0.000 1.003 187 L CA 0.282 55.185 54.840 0.106 0.000 0.862 187 L CB 1.264 43.378 42.059 0.091 0.000 1.221 187 L HN 0.739 nan 8.230 nan 0.000 0.430 188 T N -0.328 114.273 114.554 0.079 0.000 2.678 188 T HA 0.697 5.046 4.350 -0.001 0.000 0.260 188 T C 0.481 175.230 174.700 0.082 0.000 0.932 188 T CA 0.051 62.182 62.100 0.052 0.000 1.043 188 T CB 0.900 69.777 68.868 0.015 0.000 1.413 188 T HN 0.547 nan 8.240 nan 0.000 0.568 189 T N 0.000 114.578 114.554 0.041 0.000 3.816 189 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 189 T CA 0.000 62.119 62.100 0.031 0.000 1.349 189 T CB 0.000 68.872 68.868 0.007 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658