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 1klu_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFDA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.247 176.600 -0.589 0.000 1.382 4 E CA 0.000 56.206 56.400 -0.324 0.000 0.976 4 E CB 0.000 29.496 29.700 -0.341 0.000 0.812 5 H N 0.516 119.553 119.070 -0.055 0.000 2.974 5 H HA 0.583 5.138 4.556 -0.000 0.000 0.366 5 H C -1.233 174.023 175.328 -0.121 0.000 1.155 5 H CA -0.677 55.294 56.048 -0.129 0.000 1.186 5 H CB 2.539 32.292 29.762 -0.016 0.000 1.799 5 H HN -0.102 nan 8.280 nan 0.000 0.541 6 V N 3.875 123.739 119.914 -0.083 0.000 2.623 6 V HA 0.311 4.431 4.120 -0.000 0.000 0.304 6 V C -0.552 175.506 176.094 -0.060 0.000 1.054 6 V CA -0.649 61.616 62.300 -0.057 0.000 0.882 6 V CB 1.946 33.723 31.823 -0.076 0.000 1.002 6 V HN 0.425 nan 8.190 nan 0.000 0.424 7 I N 5.736 126.336 120.570 0.051 0.000 2.378 7 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 7 I C -0.289 175.825 176.117 -0.005 0.000 0.992 7 I CA -0.309 61.064 61.300 0.122 0.000 1.154 7 I CB 1.607 39.760 38.000 0.255 0.000 1.315 7 I HN 0.426 nan 8.210 nan 0.000 0.448 8 I N 5.210 125.720 120.570 -0.100 0.000 2.465 8 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 8 I C -0.293 175.467 176.117 -0.595 0.000 1.014 8 I CA -0.725 60.422 61.300 -0.254 0.000 1.093 8 I CB 1.799 39.694 38.000 -0.175 0.000 1.267 8 I HN 0.523 nan 8.210 nan 0.000 0.431 9 Q N 5.794 125.124 119.800 -0.782 0.000 2.390 9 Q HA 0.670 5.010 4.340 -0.000 0.000 0.249 9 Q C -1.151 174.444 176.000 -0.675 0.000 0.996 9 Q CA -0.576 54.493 55.803 -1.224 0.000 0.899 9 Q CB 1.357 29.428 28.738 -1.111 0.000 1.216 9 Q HN 0.811 nan 8.270 nan 0.000 0.465 10 A N 4.699 127.168 122.820 -0.585 0.000 2.330 10 A HA 0.620 4.940 4.320 -0.000 0.000 0.327 10 A C -0.979 176.447 177.584 -0.264 0.000 1.155 10 A CA -0.562 51.295 52.037 -0.300 0.000 0.803 10 A CB 1.096 20.017 19.000 -0.131 0.000 1.208 10 A HN 0.855 nan 8.150 nan 0.000 0.477 11 E N 0.347 120.489 120.200 -0.098 0.000 2.369 11 E HA 0.724 5.074 4.350 -0.000 0.000 0.270 11 E C -1.439 175.285 176.600 0.207 0.000 0.909 11 E CA -0.547 55.850 56.400 -0.004 0.000 0.775 11 E CB 2.604 32.316 29.700 0.020 0.000 1.270 11 E HN 0.719 nan 8.360 nan 0.000 0.445 12 F N -0.456 119.564 119.950 0.117 0.000 2.703 12 F HA 0.586 5.113 4.527 -0.000 0.000 0.308 12 F C -2.296 173.585 175.800 0.135 0.000 1.126 12 F CA -1.028 57.045 58.000 0.122 0.000 0.959 12 F CB 0.972 40.045 39.000 0.123 0.000 1.297 12 F HN 0.483 nan 8.300 nan 0.000 0.441 13 Y N 3.493 124.023 120.300 0.384 0.000 2.421 13 Y HA 0.751 5.301 4.550 -0.000 0.000 0.339 13 Y C -2.063 174.002 175.900 0.275 0.000 0.996 13 Y CA -1.239 57.013 58.100 0.253 0.000 1.046 13 Y CB 1.976 40.512 38.460 0.126 0.000 1.226 13 Y HN 0.971 nan 8.280 nan 0.000 0.445 14 L N 6.458 127.629 121.223 -0.087 0.000 2.356 14 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 14 L C -1.704 175.178 176.870 0.021 0.000 0.996 14 L CA -0.306 54.551 54.840 0.028 0.000 0.822 14 L CB 1.386 43.426 42.059 -0.032 0.000 1.256 14 L HN 0.671 nan 8.230 nan 0.000 0.413 15 N N 4.704 123.496 118.700 0.154 0.000 2.384 15 N HA 0.596 5.336 4.740 -0.000 0.000 0.301 15 N C -2.127 173.424 175.510 0.069 0.000 1.133 15 N CA -1.340 51.805 53.050 0.159 0.000 0.853 15 N CB 1.956 40.562 38.487 0.198 0.000 1.241 15 N HN 0.498 nan 8.380 nan 0.000 0.502 16 P HA 0.207 nan 4.420 nan 0.000 0.257 16 P C -0.545 176.796 177.300 0.068 0.000 1.325 16 P CA 0.223 63.363 63.100 0.067 0.000 0.850 16 P CB 0.398 32.115 31.700 0.029 0.000 1.324 17 D N 0.670 121.104 120.400 0.056 0.000 2.264 17 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 17 D C 0.617 176.925 176.300 0.014 0.000 0.966 17 D CA 0.613 54.646 54.000 0.054 0.000 0.864 17 D CB -0.290 40.556 40.800 0.075 0.000 0.933 17 D HN 0.163 nan 8.370 nan 0.000 0.499 18 Q N -0.857 118.928 119.800 -0.024 0.000 2.502 18 Q HA -0.150 4.189 4.340 -0.000 0.000 0.273 18 Q C -0.784 175.024 176.000 -0.321 0.000 1.127 18 Q CA 0.147 55.905 55.803 -0.076 0.000 0.952 18 Q CB -1.991 26.811 28.738 0.106 0.000 1.333 18 Q HN 0.177 nan 8.270 nan 0.000 0.494 19 S N -0.192 115.262 115.700 -0.410 0.000 2.537 19 S HA 0.690 5.160 4.470 -0.000 0.000 0.275 19 S C 0.404 174.693 174.600 -0.519 0.000 1.272 19 S CA 0.017 58.054 58.200 -0.272 0.000 1.050 19 S CB 1.660 64.846 63.200 -0.025 0.000 0.961 19 S HN 0.434 nan 8.310 nan 0.000 0.496 20 G N 1.342 109.916 108.800 -0.378 0.000 2.682 20 G HA2 0.624 4.584 3.960 -0.000 0.000 0.300 20 G HA3 0.624 4.584 3.960 -0.000 0.000 0.300 20 G C -1.636 172.971 174.900 -0.489 0.000 1.391 20 G CA -0.532 44.334 45.100 -0.391 0.000 0.990 20 G HN 0.589 nan 8.290 nan 0.000 0.501 21 E N 0.360 120.132 120.200 -0.713 0.000 2.366 21 E HA 0.632 4.982 4.350 -0.000 0.000 0.278 21 E C -2.212 174.306 176.600 -0.137 0.000 0.923 21 E CA -0.841 55.268 56.400 -0.485 0.000 0.761 21 E CB 2.593 31.801 29.700 -0.821 0.000 1.231 21 E HN 0.323 nan 8.360 nan 0.000 0.443 22 F N 5.086 124.987 119.950 -0.081 0.000 2.585 22 F HA 0.536 5.063 4.527 -0.000 0.000 0.319 22 F C -1.610 174.195 175.800 0.009 0.000 1.165 22 F CA -0.477 57.527 58.000 0.007 0.000 0.949 22 F CB 1.275 40.336 39.000 0.103 0.000 1.218 22 F HN 0.540 nan 8.300 nan 0.000 0.453 23 M N 4.525 123.949 119.600 -0.294 0.000 2.569 23 M HA 0.670 5.150 4.480 -0.000 0.000 0.279 23 M C -2.336 173.633 176.300 -0.552 0.000 1.253 23 M CA -0.608 54.519 55.300 -0.289 0.000 0.867 23 M CB 1.948 34.501 32.600 -0.079 0.000 1.727 23 M HN 0.292 nan 8.290 nan 0.000 0.467 24 F N 0.959 120.394 119.950 -0.858 0.000 2.480 24 F HA 0.703 5.230 4.527 -0.000 0.000 0.329 24 F C -0.466 175.157 175.800 -0.297 0.000 1.091 24 F CA -0.094 57.536 58.000 -0.616 0.000 0.972 24 F CB 1.499 40.034 39.000 -0.775 0.000 1.150 24 F HN 0.746 nan 8.300 nan 0.000 0.467 25 D N 2.886 123.260 120.400 -0.044 0.000 2.619 25 D HA 0.265 4.905 4.640 -0.000 0.000 0.241 25 D C -1.889 174.510 176.300 0.164 0.000 1.087 25 D CA -0.279 53.754 54.000 0.054 0.000 0.851 25 D CB 1.962 42.752 40.800 -0.016 0.000 1.474 25 D HN 0.325 nan 8.370 nan 0.000 0.478 26 F N 3.009 122.988 119.950 0.048 0.000 2.553 26 F HA 0.244 4.771 4.527 -0.000 0.000 0.335 26 F C -0.357 175.488 175.800 0.074 0.000 1.148 26 F CA -0.710 57.322 58.000 0.053 0.000 0.963 26 F CB 0.733 39.751 39.000 0.029 0.000 1.217 26 F HN 0.266 nan 8.300 nan 0.000 0.441 27 D N 4.643 124.732 120.400 -0.518 0.000 2.701 27 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 27 D C 1.290 177.536 176.300 -0.091 0.000 1.155 27 D CA 1.938 55.723 54.000 -0.359 0.000 0.649 27 D CB -1.068 39.433 40.800 -0.498 0.000 1.050 27 D HN 1.258 nan 8.370 nan 0.000 0.425 28 G N -0.943 107.843 108.800 -0.023 0.000 2.253 28 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 28 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 28 G C -0.113 174.859 174.900 0.120 0.000 0.998 28 G CA 0.300 45.434 45.100 0.056 0.000 0.621 28 G HN 0.466 nan 8.290 nan 0.000 0.524 29 D N 1.041 121.529 120.400 0.147 0.000 2.193 29 D HA 0.396 5.036 4.640 -0.000 0.000 0.244 29 D C 0.262 176.691 176.300 0.216 0.000 1.064 29 D CA -0.328 53.784 54.000 0.186 0.000 0.845 29 D CB 1.516 42.451 40.800 0.226 0.000 1.148 29 D HN 0.489 nan 8.370 nan 0.000 0.464 30 E N 2.444 122.765 120.200 0.201 0.000 2.366 30 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 30 E C 0.628 177.402 176.600 0.290 0.000 1.015 30 E CA -0.165 56.357 56.400 0.203 0.000 0.906 30 E CB 0.637 30.457 29.700 0.199 0.000 0.979 30 E HN 0.434 nan 8.360 nan 0.000 0.443 31 I N 4.863 125.570 120.570 0.229 0.000 2.429 31 I HA 0.047 4.217 4.170 -0.000 0.000 0.247 31 I C 0.493 176.920 176.117 0.516 0.000 1.099 31 I CA 0.560 62.052 61.300 0.320 0.000 1.422 31 I CB -0.012 38.114 38.000 0.210 0.000 1.112 31 I HN 0.504 nan 8.210 nan 0.000 0.430 32 F N -0.441 119.606 119.950 0.161 0.000 2.858 32 F HA 0.498 5.025 4.527 -0.000 0.000 0.319 32 F C -1.071 174.739 175.800 0.016 0.000 1.166 32 F CA -1.238 56.734 58.000 -0.046 0.000 0.899 32 F CB 0.847 39.519 39.000 -0.547 0.000 1.332 32 F HN -0.019 nan 8.300 nan 0.000 0.461 33 H N -0.695 118.489 119.070 0.191 0.000 3.016 33 H HA 0.768 5.324 4.556 -0.000 0.000 0.362 33 H C -2.121 173.364 175.328 0.263 0.000 1.233 33 H CA -1.145 54.999 56.048 0.161 0.000 1.124 33 H CB 1.439 31.255 29.762 0.088 0.000 1.850 33 H HN 0.706 nan 8.280 nan 0.000 0.549 34 V N 1.809 121.949 119.914 0.377 0.000 2.427 34 V HA 0.043 4.163 4.120 -0.000 0.000 0.286 34 V C 0.271 176.500 176.094 0.225 0.000 1.034 34 V CA -0.461 61.967 62.300 0.213 0.000 0.893 34 V CB 1.251 33.194 31.823 0.201 0.000 0.982 34 V HN 0.760 nan 8.190 nan 0.000 0.452 35 D N 5.417 125.886 120.400 0.115 0.000 2.352 35 D HA 0.101 4.741 4.640 -0.000 0.000 0.245 35 D C 1.016 177.370 176.300 0.089 0.000 1.224 35 D CA -0.316 53.762 54.000 0.130 0.000 0.879 35 D CB 1.173 42.017 40.800 0.073 0.000 1.057 35 D HN 0.328 nan 8.370 nan 0.000 0.491 36 M N 2.996 122.654 119.600 0.096 0.000 2.358 36 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 36 M C 1.722 178.054 176.300 0.054 0.000 1.064 36 M CA 0.704 56.045 55.300 0.069 0.000 1.093 36 M CB -0.996 31.646 32.600 0.069 0.000 1.401 36 M HN 0.502 nan 8.290 nan 0.000 0.440 37 A N 0.121 122.974 122.820 0.054 0.000 1.887 37 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 37 A C 2.197 179.801 177.584 0.034 0.000 1.198 37 A CA 0.826 52.889 52.037 0.044 0.000 0.628 37 A CB -0.176 18.852 19.000 0.046 0.000 0.847 37 A HN 0.404 nan 8.150 nan 0.000 0.449 38 K N -0.324 120.097 120.400 0.034 0.000 2.418 38 K HA 0.062 4.382 4.320 -0.000 0.000 0.195 38 K C -0.516 176.092 176.600 0.013 0.000 1.035 38 K CA 0.333 56.634 56.287 0.022 0.000 1.003 38 K CB 0.047 32.560 32.500 0.023 0.000 0.793 38 K HN 0.387 nan 8.250 nan 0.000 0.494 39 K N 1.946 122.356 120.400 0.016 0.000 3.393 39 K HA -0.207 4.113 4.320 -0.000 0.000 0.272 39 K C -1.017 175.576 176.600 -0.012 0.000 1.004 39 K CA 0.930 57.217 56.287 0.001 0.000 0.764 39 K CB -1.699 30.798 32.500 -0.006 0.000 1.373 39 K HN 0.507 nan 8.250 nan 0.000 0.458 40 E N -1.451 118.742 120.200 -0.012 0.000 2.413 40 E HA 0.396 4.746 4.350 -0.000 0.000 0.277 40 E C -0.941 175.615 176.600 -0.074 0.000 0.958 40 E CA -1.239 55.140 56.400 -0.034 0.000 0.779 40 E CB 1.310 30.997 29.700 -0.023 0.000 1.278 40 E HN -0.020 nan 8.360 nan 0.000 0.456 41 T N 1.024 115.491 114.554 -0.144 0.000 2.832 41 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 41 T C -0.277 174.166 174.700 -0.429 0.000 0.968 41 T CA -0.435 61.445 62.100 -0.367 0.000 1.107 41 T CB 0.717 69.189 68.868 -0.660 0.000 0.916 41 T HN 0.280 nan 8.240 nan 0.000 0.517 42 V N 4.344 123.963 119.914 -0.492 0.000 2.293 42 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 42 V C -0.530 175.361 176.094 -0.338 0.000 1.021 42 V CA -1.207 60.852 62.300 -0.402 0.000 0.815 42 V CB 0.115 31.593 31.823 -0.576 0.000 1.025 42 V HN 0.848 nan 8.190 nan 0.000 0.448 43 W N 3.596 124.898 121.300 0.002 0.000 2.216 43 W HA 0.427 5.087 4.660 -0.000 0.000 0.326 43 W C 1.523 178.099 176.519 0.096 0.000 1.319 43 W CA -0.455 56.965 57.345 0.126 0.000 1.213 43 W CB 0.486 30.000 29.460 0.090 0.000 1.171 43 W HN 0.443 nan 8.180 nan 0.000 0.557 44 R N 1.887 122.641 120.500 0.424 0.000 2.081 44 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 44 R C 0.013 176.324 176.300 0.019 0.000 1.131 44 R CA 1.505 57.751 56.100 0.243 0.000 0.960 44 R CB -0.443 30.057 30.300 0.334 0.000 0.856 44 R HN 0.531 nan 8.270 nan 0.000 0.436 45 L N 1.089 122.167 121.223 -0.241 0.000 2.333 45 L HA 0.257 4.597 4.340 -0.000 0.000 0.280 45 L C 1.138 177.730 176.870 -0.463 0.000 1.004 45 L CA -0.684 53.830 54.840 -0.543 0.000 0.820 45 L CB 1.733 43.149 42.059 -1.073 0.000 1.247 45 L HN 0.205 nan 8.230 nan 0.000 0.416 46 E N 3.511 123.540 120.200 -0.284 0.000 2.108 46 E HA -0.286 4.064 4.350 -0.000 0.000 0.203 46 E C 1.379 177.750 176.600 -0.382 0.000 1.022 46 E CA 2.505 58.764 56.400 -0.235 0.000 0.823 46 E CB 0.227 29.816 29.700 -0.185 0.000 0.744 46 E HN 0.795 nan 8.360 nan 0.000 0.456 47 E N -0.118 119.795 120.200 -0.477 0.000 2.160 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 47 E C 2.127 178.192 176.600 -0.891 0.000 0.991 47 E CA 1.006 57.000 56.400 -0.676 0.000 0.810 47 E CB -0.891 28.530 29.700 -0.464 0.000 0.742 47 E HN 0.274 nan 8.360 nan 0.000 0.466 48 F N 2.149 121.756 119.950 -0.572 0.000 2.120 48 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 48 F C 2.714 177.782 175.800 -1.220 0.000 1.095 48 F CA 1.112 58.754 58.000 -0.597 0.000 1.249 48 F CB -1.485 37.416 39.000 -0.165 0.000 0.995 48 F HN 0.199 nan 8.300 nan 0.000 0.480 49 G N -0.669 107.373 108.800 -1.262 0.000 2.498 49 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 49 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 49 G C 1.851 176.263 174.900 -0.814 0.000 1.119 49 G CA 0.271 44.417 45.100 -1.590 0.000 0.766 49 G HN 0.295 nan 8.290 nan 0.000 0.552 50 R N -1.101 118.936 120.500 -0.772 0.000 2.254 50 R HA 0.180 4.520 4.340 -0.000 0.000 0.195 50 R C 1.152 177.263 176.300 -0.316 0.000 0.957 50 R CA 0.197 55.968 56.100 -0.548 0.000 1.024 50 R CB 0.066 30.002 30.300 -0.607 0.000 0.952 50 R HN 0.390 nan 8.270 nan 0.000 0.484 51 F N -0.525 119.274 119.950 -0.252 0.000 2.720 51 F HA 0.438 4.965 4.527 -0.000 0.000 0.301 51 F C 0.730 176.405 175.800 -0.208 0.000 1.103 51 F CA -0.872 57.017 58.000 -0.186 0.000 1.291 51 F CB 0.293 39.213 39.000 -0.132 0.000 1.086 51 F HN -0.156 nan 8.300 nan 0.000 0.592 52 A N -0.468 122.233 122.820 -0.199 0.000 2.588 52 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 52 A C -0.548 176.944 177.584 -0.153 0.000 1.136 52 A CA -0.121 51.829 52.037 -0.144 0.000 0.681 52 A CB 1.021 19.970 19.000 -0.086 0.000 1.282 52 A HN 0.049 nan 8.150 nan 0.000 0.421 53 S N -0.802 114.963 115.700 0.108 0.000 2.661 53 S HA 0.912 5.382 4.470 -0.000 0.000 0.285 53 S C -1.131 173.668 174.600 0.332 0.000 1.138 53 S CA -0.591 57.763 58.200 0.257 0.000 0.855 53 S CB 1.705 64.963 63.200 0.098 0.000 1.136 53 S HN 1.881 nan 8.310 nan 0.000 0.484 54 F N 0.165 120.122 119.950 0.011 0.000 2.650 54 F HA 0.457 4.984 4.527 -0.000 0.000 0.310 54 F C -1.326 174.367 175.800 -0.179 0.000 1.112 54 F CA -0.539 57.336 58.000 -0.208 0.000 0.986 54 F CB 1.814 40.397 39.000 -0.695 0.000 1.285 54 F HN 0.793 nan 8.300 nan 0.000 0.440 55 E N 4.380 123.963 120.200 -1.028 0.000 1.963 55 E HA 0.432 4.782 4.350 -0.000 0.000 0.274 55 E C 0.648 176.722 176.600 -0.878 0.000 1.061 55 E CA 0.056 56.028 56.400 -0.713 0.000 0.847 55 E CB 1.267 30.674 29.700 -0.487 0.000 1.083 55 E HN 0.772 nan 8.360 nan 0.000 0.402 56 A N 4.252 126.819 122.820 -0.421 0.000 1.986 56 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 56 A C 2.058 179.520 177.584 -0.204 0.000 1.171 56 A CA 1.487 53.422 52.037 -0.171 0.000 0.640 56 A CB -0.305 18.658 19.000 -0.062 0.000 0.811 56 A HN 0.683 nan 8.150 nan 0.000 0.451 57 Q N -0.487 119.183 119.800 -0.217 0.000 2.234 57 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 57 Q C 1.867 177.763 176.000 -0.173 0.000 0.980 57 Q CA 1.817 57.525 55.803 -0.158 0.000 0.869 57 Q CB -1.260 27.399 28.738 -0.131 0.000 0.912 57 Q HN 0.518 nan 8.270 nan 0.000 0.436 58 G N 1.082 109.726 108.800 -0.261 0.000 2.422 58 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.218 58 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.218 58 G C 1.597 176.373 174.900 -0.206 0.000 1.140 58 G CA 1.080 46.066 45.100 -0.190 0.000 0.775 58 G HN 0.563 nan 8.290 nan 0.000 0.545 59 A N 0.578 123.142 122.820 -0.427 0.000 1.929 59 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 59 A C 2.293 179.766 177.584 -0.185 0.000 1.176 59 A CA 0.872 52.474 52.037 -0.725 0.000 0.628 59 A CB -0.240 18.174 19.000 -0.977 0.000 0.816 59 A HN 0.262 nan 8.150 nan 0.000 0.444 60 L N -0.555 120.599 121.223 -0.115 0.000 2.093 60 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 60 L C 2.948 179.818 176.870 -0.001 0.000 1.085 60 L CA 1.911 56.735 54.840 -0.027 0.000 0.755 60 L CB -1.762 40.280 42.059 -0.028 0.000 0.904 60 L HN 0.457 nan 8.230 nan 0.000 0.435 61 A N 0.181 122.992 122.820 -0.015 0.000 1.873 61 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 61 A C 2.123 179.735 177.584 0.046 0.000 1.186 61 A CA 1.690 53.732 52.037 0.010 0.000 0.616 61 A CB -0.540 18.461 19.000 0.002 0.000 0.823 61 A HN 0.378 nan 8.150 nan 0.000 0.442 62 N N -0.358 118.392 118.700 0.083 0.000 2.166 62 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 62 N C 1.440 177.037 175.510 0.146 0.000 1.019 62 N CA 1.290 54.431 53.050 0.150 0.000 0.856 62 N CB -0.427 38.236 38.487 0.293 0.000 0.993 62 N HN 0.454 nan 8.380 nan 0.000 0.426 63 I N 0.645 121.305 120.570 0.149 0.000 2.361 63 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 63 I C 1.833 177.996 176.117 0.078 0.000 1.133 63 I CA 0.731 62.125 61.300 0.158 0.000 1.413 63 I CB -0.349 37.755 38.000 0.174 0.000 1.073 63 I HN 0.118 nan 8.210 nan 0.000 0.424 64 A N -0.694 122.149 122.820 0.038 0.000 1.930 64 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 64 A C 2.342 179.905 177.584 -0.035 0.000 1.175 64 A CA 1.801 53.827 52.037 -0.019 0.000 0.627 64 A CB -1.016 17.980 19.000 -0.005 0.000 0.815 64 A HN 0.277 nan 8.150 nan 0.000 0.443 65 V N 0.682 120.600 119.914 0.006 0.000 2.427 65 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 65 V C 2.071 178.165 176.094 -0.000 0.000 1.051 65 V CA 2.129 64.433 62.300 0.006 0.000 1.048 65 V CB -0.769 31.075 31.823 0.034 0.000 0.666 65 V HN 0.488 nan 8.190 nan 0.000 0.456 66 D N 0.084 120.501 120.400 0.029 0.000 2.123 66 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 66 D C 2.127 178.409 176.300 -0.029 0.000 0.992 66 D CA 1.481 55.511 54.000 0.050 0.000 0.833 66 D CB -0.155 40.728 40.800 0.138 0.000 0.954 66 D HN 0.431 nan 8.370 nan 0.000 0.455 67 K N 0.698 120.979 120.400 -0.200 0.000 2.025 67 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 67 K C 2.074 178.536 176.600 -0.231 0.000 1.049 67 K CA 1.181 57.179 56.287 -0.482 0.000 0.933 67 K CB -0.043 31.902 32.500 -0.925 0.000 0.714 67 K HN 0.006 nan 8.250 nan 0.000 0.438 68 A N 1.714 124.444 122.820 -0.149 0.000 1.908 68 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 68 A C 1.811 179.363 177.584 -0.053 0.000 1.181 68 A CA 1.958 53.945 52.037 -0.084 0.000 0.627 68 A CB -0.740 18.228 19.000 -0.054 0.000 0.818 68 A HN 0.405 nan 8.150 nan 0.000 0.445 69 N N -0.278 118.399 118.700 -0.038 0.000 2.120 69 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 69 N C 1.591 177.091 175.510 -0.016 0.000 1.024 69 N CA 1.449 54.488 53.050 -0.018 0.000 0.852 69 N CB -0.622 37.865 38.487 -0.000 0.000 1.003 69 N HN 0.448 nan 8.380 nan 0.000 0.424 70 L N 2.060 123.278 121.223 -0.009 0.000 2.012 70 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 70 L C 1.884 178.752 176.870 -0.005 0.000 1.073 70 L CA 1.801 56.652 54.840 0.018 0.000 0.748 70 L CB -0.626 41.478 42.059 0.074 0.000 0.891 70 L HN 0.057 nan 8.230 nan 0.000 0.431 71 E N 0.098 120.286 120.200 -0.020 0.000 2.058 71 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 71 E C 2.364 178.944 176.600 -0.034 0.000 0.997 71 E CA 2.045 58.438 56.400 -0.012 0.000 0.801 71 E CB -0.473 29.218 29.700 -0.015 0.000 0.746 71 E HN 0.632 nan 8.360 nan 0.000 0.450 72 I N 0.434 120.981 120.570 -0.038 0.000 2.179 72 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 72 I C 2.566 178.636 176.117 -0.079 0.000 1.088 72 I CA 0.962 62.232 61.300 -0.049 0.000 1.357 72 I CB -0.189 37.791 38.000 -0.034 0.000 1.051 72 I HN 0.076 nan 8.210 nan 0.000 0.409 73 M N 0.354 119.914 119.600 -0.068 0.000 2.175 73 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 73 M C 2.281 178.502 176.300 -0.133 0.000 1.063 73 M CA 1.987 57.239 55.300 -0.080 0.000 1.119 73 M CB -0.631 31.941 32.600 -0.047 0.000 1.377 73 M HN 0.103 nan 8.290 nan 0.000 0.415 74 T N 0.044 114.512 114.554 -0.143 0.000 2.684 74 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 74 T C 1.817 176.177 174.700 -0.567 0.000 1.036 74 T CA 1.846 63.807 62.100 -0.231 0.000 1.148 74 T CB -0.264 68.538 68.868 -0.111 0.000 0.863 74 T HN 0.433 nan 8.240 nan 0.000 0.436 75 K N 0.803 120.867 120.400 -0.559 0.000 2.026 75 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 75 K C 2.504 178.847 176.600 -0.428 0.000 1.048 75 K CA 1.296 57.147 56.287 -0.727 0.000 0.929 75 K CB -0.120 32.233 32.500 -0.244 0.000 0.713 75 K HN 0.089 nan 8.250 nan 0.000 0.439 76 R N 0.521 120.878 120.500 -0.239 0.000 2.159 76 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 76 R C 1.814 178.031 176.300 -0.138 0.000 1.131 76 R CA 1.810 57.823 56.100 -0.144 0.000 0.982 76 R CB -0.136 30.107 30.300 -0.095 0.000 0.868 76 R HN 0.319 nan 8.270 nan 0.000 0.453 77 S N -0.621 114.970 115.700 -0.181 0.000 2.631 77 S HA 0.073 4.543 4.470 -0.000 0.000 0.217 77 S C 0.052 174.582 174.600 -0.117 0.000 0.958 77 S CA 0.123 58.249 58.200 -0.124 0.000 0.920 77 S CB -0.083 63.053 63.200 -0.105 0.000 0.776 77 S HN 0.467 nan 8.310 nan 0.000 0.517 78 N N 0.922 119.518 118.700 -0.173 0.000 2.740 78 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 78 N C -1.106 174.450 175.510 0.077 0.000 1.062 78 N CA 0.848 53.881 53.050 -0.028 0.000 0.704 78 N CB -2.471 36.039 38.487 0.039 0.000 0.968 78 N HN 0.600 nan 8.380 nan 0.000 0.547 79 Y N -3.435 116.862 120.300 -0.006 0.000 3.078 79 Y HA -0.295 4.255 4.550 -0.000 0.000 0.202 79 Y C 0.365 176.259 175.900 -0.011 0.000 1.322 79 Y CA 0.908 59.003 58.100 -0.008 0.000 1.118 79 Y CB -2.438 36.016 38.460 -0.011 0.000 1.343 79 Y HN 0.129 nan 8.280 nan 0.000 0.499 80 T N 3.425 117.994 114.554 0.025 0.000 2.737 80 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 80 T C -1.234 173.480 174.700 0.023 0.000 0.922 80 T CA -0.986 61.128 62.100 0.023 0.000 1.079 80 T CB 0.919 69.786 68.868 -0.002 0.000 0.892 80 T HN 0.219 nan 8.240 nan 0.000 0.514 81 P HA 0.407 nan 4.420 nan 0.000 0.278 81 P C -0.128 177.178 177.300 0.010 0.000 1.258 81 P CA -0.773 62.335 63.100 0.013 0.000 0.811 81 P CB 1.142 32.840 31.700 -0.003 0.000 1.063 82 I N 0.372 120.948 120.570 0.011 0.000 2.638 82 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 82 I C 0.031 176.168 176.117 0.034 0.000 1.088 82 I CA 0.012 61.328 61.300 0.027 0.000 1.397 82 I CB 0.775 38.800 38.000 0.043 0.000 1.414 82 I HN 0.285 nan 8.210 nan 0.000 0.566 83 T N 6.617 121.200 114.554 0.047 0.000 2.743 83 T HA 0.212 4.562 4.350 -0.000 0.000 0.293 83 T C -0.085 174.676 174.700 0.102 0.000 0.945 83 T CA -0.536 61.598 62.100 0.057 0.000 1.030 83 T CB -0.033 68.863 68.868 0.046 0.000 0.912 83 T HN 0.484 nan 8.240 nan 0.000 0.483 84 N N 2.574 121.352 118.700 0.129 0.000 2.454 84 N HA 0.133 4.873 4.740 -0.000 0.000 0.260 84 N C -0.650 174.989 175.510 0.215 0.000 1.218 84 N CA 0.022 53.212 53.050 0.233 0.000 0.904 84 N CB 0.938 39.580 38.487 0.258 0.000 1.065 84 N HN 0.275 nan 8.380 nan 0.000 0.462 85 V N 5.163 125.228 119.914 0.252 0.000 2.376 85 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 85 V C -1.960 174.182 176.094 0.080 0.000 1.015 85 V CA -1.646 60.738 62.300 0.140 0.000 0.834 85 V CB 1.846 33.725 31.823 0.094 0.000 1.001 85 V HN 0.559 nan 8.190 nan 0.000 0.428 86 P HA 0.224 nan 4.420 nan 0.000 0.269 86 P C -2.657 174.568 177.300 -0.124 0.000 1.209 86 P CA -1.196 61.857 63.100 -0.079 0.000 0.776 86 P CB 0.457 32.165 31.700 0.013 0.000 0.876 87 P HA 0.257 nan 4.420 nan 0.000 0.276 87 P C -0.482 176.769 177.300 -0.083 0.000 1.244 87 P CA -0.230 62.793 63.100 -0.127 0.000 0.801 87 P CB 1.060 32.512 31.700 -0.413 0.000 1.006 88 E N 0.359 120.545 120.200 -0.024 0.000 2.146 88 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 88 E C -0.800 175.779 176.600 -0.036 0.000 0.989 88 E CA -0.762 55.622 56.400 -0.026 0.000 0.799 88 E CB 1.102 30.796 29.700 -0.010 0.000 1.088 88 E HN 0.171 nan 8.360 nan 0.000 0.397 89 V N 3.508 123.393 119.914 -0.048 0.000 2.435 89 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 89 V C 0.009 176.112 176.094 0.015 0.000 1.030 89 V CA -0.507 61.765 62.300 -0.047 0.000 0.881 89 V CB 1.877 33.637 31.823 -0.106 0.000 0.983 89 V HN 0.672 nan 8.190 nan 0.000 0.445 90 T N 3.449 118.056 114.554 0.088 0.000 2.909 90 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 90 T C -0.896 173.989 174.700 0.308 0.000 1.073 90 T CA -0.492 61.704 62.100 0.160 0.000 0.999 90 T CB 2.092 71.007 68.868 0.079 0.000 1.098 90 T HN 0.355 nan 8.240 nan 0.000 0.477 91 V N 3.615 123.709 119.914 0.300 0.000 2.531 91 V HA 0.680 4.800 4.120 -0.000 0.000 0.301 91 V C -0.706 175.598 176.094 0.349 0.000 1.034 91 V CA -0.656 61.835 62.300 0.317 0.000 0.865 91 V CB 1.446 33.438 31.823 0.282 0.000 0.995 91 V HN 0.703 nan 8.190 nan 0.000 0.424 92 L N 2.845 124.263 121.223 0.324 0.000 2.403 92 L HA 0.704 5.044 4.340 -0.000 0.000 0.253 92 L C 0.178 177.107 176.870 0.099 0.000 1.045 92 L CA -0.707 54.306 54.840 0.289 0.000 0.845 92 L CB 3.012 45.320 42.059 0.415 0.000 1.447 92 L HN 0.741 nan 8.230 nan 0.000 0.411 93 T N -3.084 111.540 114.554 0.116 0.000 2.902 93 T HA 0.203 4.553 4.350 -0.000 0.000 0.280 93 T C 0.532 175.323 174.700 0.152 0.000 0.992 93 T CA -0.495 61.648 62.100 0.072 0.000 1.015 93 T CB 1.148 70.113 68.868 0.162 0.000 1.044 93 T HN 0.717 nan 8.240 nan 0.000 0.520 94 N N -0.148 118.623 118.700 0.119 0.000 2.424 94 N HA 0.093 4.833 4.740 -0.000 0.000 0.178 94 N C 0.186 175.758 175.510 0.105 0.000 1.060 94 N CA 0.046 53.170 53.050 0.123 0.000 0.901 94 N CB 0.083 38.615 38.487 0.074 0.000 0.979 94 N HN 0.776 nan 8.380 nan 0.000 0.451 95 S N -1.791 113.969 115.700 0.100 0.000 2.579 95 S HA 0.509 4.979 4.470 -0.000 0.000 0.272 95 S C -3.237 171.433 174.600 0.117 0.000 1.141 95 S CA -1.482 56.772 58.200 0.090 0.000 0.843 95 S CB 1.737 64.968 63.200 0.052 0.000 1.122 95 S HN -0.015 nan 8.310 nan 0.000 0.468 96 P HA 0.021 nan 4.420 nan 0.000 0.258 96 P C 0.024 177.420 177.300 0.160 0.000 1.172 96 P CA 0.171 63.353 63.100 0.137 0.000 0.762 96 P CB 0.302 32.064 31.700 0.103 0.000 0.764 97 V N 4.634 124.696 119.914 0.247 0.000 2.614 97 V HA 0.144 4.264 4.120 -0.000 0.000 0.291 97 V C 0.159 176.457 176.094 0.341 0.000 1.049 97 V CA 0.230 62.722 62.300 0.319 0.000 1.038 97 V CB 0.401 32.568 31.823 0.573 0.000 0.980 97 V HN 0.579 nan 8.190 nan 0.000 0.481 98 E N 6.074 126.404 120.200 0.216 0.000 2.321 98 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 98 E C -1.083 175.489 176.600 -0.047 0.000 0.902 98 E CA -0.859 55.631 56.400 0.150 0.000 0.758 98 E CB 1.998 31.748 29.700 0.084 0.000 1.213 98 E HN 0.607 nan 8.360 nan 0.000 0.426 99 L N 2.641 123.746 121.223 -0.196 0.000 2.593 99 L HA -0.047 4.293 4.340 -0.000 0.000 0.287 99 L C 1.238 178.004 176.870 -0.174 0.000 1.243 99 L CA 0.536 55.187 54.840 -0.315 0.000 0.890 99 L CB -0.314 41.555 42.059 -0.317 0.000 1.134 99 L HN 0.656 nan 8.230 nan 0.000 0.502 100 R N -0.136 120.258 120.500 -0.176 0.000 4.000 100 R HA -0.195 4.145 4.340 -0.000 0.000 0.348 100 R C 0.188 176.412 176.300 -0.127 0.000 1.204 100 R CA 1.255 57.278 56.100 -0.129 0.000 0.987 100 R CB -1.234 29.012 30.300 -0.090 0.000 1.446 100 R HN 0.739 nan 8.270 nan 0.000 0.555 101 E N 2.045 122.156 120.200 -0.148 0.000 2.109 101 E HA 0.257 4.607 4.350 -0.000 0.000 0.278 101 E C -2.440 174.037 176.600 -0.205 0.000 0.954 101 E CA -2.398 53.923 56.400 -0.132 0.000 0.779 101 E CB 1.209 30.858 29.700 -0.086 0.000 1.093 101 E HN -0.132 nan 8.360 nan 0.000 0.401 102 P HA -0.007 nan 4.420 nan 0.000 0.261 102 P C -0.580 176.559 177.300 -0.269 0.000 1.173 102 P CA 0.444 63.402 63.100 -0.238 0.000 0.760 102 P CB 0.429 32.039 31.700 -0.151 0.000 0.783 103 N N 1.557 120.009 118.700 -0.414 0.000 3.204 103 N HA 0.533 5.273 4.740 -0.000 0.000 0.285 103 N C -1.972 173.435 175.510 -0.172 0.000 1.536 103 N CA -0.455 52.408 53.050 -0.312 0.000 0.832 103 N CB 1.834 40.088 38.487 -0.388 0.000 1.645 103 N HN -0.027 nan 8.380 nan 0.000 0.586 104 V N 1.545 121.482 119.914 0.038 0.000 2.686 104 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 104 V C -0.306 175.802 176.094 0.024 0.000 1.065 104 V CA -0.717 61.633 62.300 0.084 0.000 0.894 104 V CB 1.953 33.773 31.823 -0.006 0.000 1.004 104 V HN 0.473 nan 8.190 nan 0.000 0.424 105 L N 5.343 126.404 121.223 -0.269 0.000 2.305 105 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 105 L C -0.613 176.158 176.870 -0.164 0.000 1.085 105 L CA -0.218 54.313 54.840 -0.514 0.000 0.813 105 L CB 1.201 42.593 42.059 -1.112 0.000 1.157 105 L HN 0.501 nan 8.230 nan 0.000 0.436 106 I N 2.972 123.529 120.570 -0.021 0.000 2.362 106 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 106 I C -0.297 175.765 176.117 -0.091 0.000 0.994 106 I CA -0.335 60.926 61.300 -0.064 0.000 1.158 106 I CB 1.879 39.727 38.000 -0.252 0.000 1.315 106 I HN 0.545 nan 8.210 nan 0.000 0.451 107 c N 7.776 126.323 118.600 -0.088 0.000 2.239 107 c HA 0.494 5.064 4.570 -0.000 0.000 0.325 107 c C -0.181 173.719 174.090 -0.317 0.000 1.231 107 c CA -0.667 55.556 56.329 -0.176 0.000 1.652 107 c CB -1.148 41.077 42.510 -0.474 0.000 2.284 107 c HN 0.564 nan 8.230 nan 0.000 0.499 108 F N 6.796 126.675 119.950 -0.118 0.000 2.421 108 F HA 0.483 5.010 4.527 -0.000 0.000 0.358 108 F C 0.549 176.202 175.800 -0.244 0.000 1.115 108 F CA -0.323 57.531 58.000 -0.243 0.000 1.160 108 F CB 0.501 39.421 39.000 -0.134 0.000 1.123 108 F HN 0.349 nan 8.300 nan 0.000 0.508 109 I N 3.569 124.047 120.570 -0.153 0.000 2.359 109 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 109 I C -0.615 175.564 176.117 0.103 0.000 1.018 109 I CA -0.299 60.935 61.300 -0.108 0.000 1.173 109 I CB 0.974 38.828 38.000 -0.244 0.000 1.326 109 I HN 0.481 nan 8.210 nan 0.000 0.462 110 D N 5.065 125.549 120.400 0.140 0.000 2.493 110 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 110 D C -0.531 175.899 176.300 0.217 0.000 1.049 110 D CA -0.643 53.462 54.000 0.176 0.000 1.008 110 D CB 1.593 42.417 40.800 0.039 0.000 1.398 110 D HN 0.320 nan 8.370 nan 0.000 0.513 111 K N 0.625 121.072 120.400 0.080 0.000 3.278 111 K HA -0.201 4.119 4.320 -0.000 0.000 0.270 111 K C -0.717 175.931 176.600 0.081 0.000 0.955 111 K CA 0.631 56.926 56.287 0.014 0.000 0.723 111 K CB -1.827 30.676 32.500 0.003 0.000 1.382 111 K HN 0.368 nan 8.250 nan 0.000 0.461 112 F N -2.762 117.169 119.950 -0.030 0.000 2.629 112 F HA 0.830 5.357 4.527 -0.000 0.000 0.316 112 F C -0.303 175.557 175.800 0.099 0.000 1.081 112 F CA -0.934 57.019 58.000 -0.078 0.000 0.954 112 F CB 2.479 41.301 39.000 -0.298 0.000 1.337 112 F HN -0.129 nan 8.300 nan 0.000 0.474 113 T N 1.907 116.622 114.554 0.269 0.000 2.977 113 T HA 0.432 4.782 4.350 -0.000 0.000 0.345 113 T C -3.219 171.752 174.700 0.452 0.000 1.562 113 T CA -1.124 61.159 62.100 0.305 0.000 1.090 113 T CB 1.974 70.967 68.868 0.207 0.000 1.383 113 T HN 0.658 nan 8.240 nan 0.000 0.484 114 P HA 0.321 nan 4.420 nan 0.000 0.274 114 P C -2.609 174.659 177.300 -0.053 0.000 1.256 114 P CA -1.382 61.785 63.100 0.112 0.000 0.795 114 P CB -0.224 31.546 31.700 0.115 0.000 1.038 115 P HA 0.081 nan 4.420 nan 0.000 0.231 115 P C -0.731 175.899 177.300 -1.117 0.000 1.756 115 P CA 0.284 62.566 63.100 -1.364 0.000 0.990 115 P CB -0.338 29.805 31.700 -2.595 0.000 1.973 116 V N 2.325 122.026 119.914 -0.355 0.000 2.612 116 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 116 V C 0.111 176.090 176.094 -0.192 0.000 1.059 116 V CA -0.816 61.322 62.300 -0.269 0.000 0.886 116 V CB 2.536 34.078 31.823 -0.469 0.000 1.007 116 V HN 0.257 nan 8.190 nan 0.000 0.426 117 V N 1.495 121.389 119.914 -0.033 0.000 3.120 117 V HA 0.750 4.870 4.120 -0.000 0.000 0.303 117 V C -1.181 174.812 176.094 -0.169 0.000 1.238 117 V CA -0.854 61.346 62.300 -0.167 0.000 1.008 117 V CB 2.412 34.111 31.823 -0.207 0.000 1.064 117 V HN 0.793 nan 8.190 nan 0.000 0.434 118 N N 1.144 119.700 118.700 -0.241 0.000 2.443 118 N HA 0.728 5.468 4.740 -0.000 0.000 0.269 118 N C -1.329 174.010 175.510 -0.285 0.000 0.985 118 N CA -0.347 52.580 53.050 -0.207 0.000 0.921 118 N CB 1.905 40.283 38.487 -0.181 0.000 1.195 118 N HN 0.793 nan 8.380 nan 0.000 0.492 119 V N 2.328 122.036 119.914 -0.342 0.000 2.540 119 V HA 0.659 4.778 4.120 -0.000 0.000 0.302 119 V C -0.159 175.688 176.094 -0.411 0.000 1.035 119 V CA -0.656 61.311 62.300 -0.554 0.000 0.873 119 V CB 1.502 32.622 31.823 -1.172 0.000 0.992 119 V HN 0.848 nan 8.190 nan 0.000 0.428 120 T N 0.030 114.344 114.554 -0.400 0.000 2.909 120 T HA 0.663 5.013 4.350 -0.000 0.000 0.299 120 T C -1.288 173.249 174.700 -0.271 0.000 1.073 120 T CA -0.691 61.273 62.100 -0.226 0.000 0.999 120 T CB 1.525 70.331 68.868 -0.103 0.000 1.098 120 T HN 0.467 nan 8.240 nan 0.000 0.477 121 W N 1.276 122.557 121.300 -0.030 0.000 2.496 121 W HA 0.720 5.380 4.660 -0.000 0.000 0.327 121 W C -0.623 175.907 176.519 0.018 0.000 1.086 121 W CA -1.019 56.325 57.345 -0.001 0.000 1.222 121 W CB 1.472 30.947 29.460 0.025 0.000 1.304 121 W HN 0.490 nan 8.180 nan 0.000 0.547 122 L N 3.387 124.799 121.223 0.316 0.000 2.362 122 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 122 L C -0.163 176.772 176.870 0.108 0.000 0.998 122 L CA -1.185 53.745 54.840 0.151 0.000 0.820 122 L CB 2.065 44.152 42.059 0.047 0.000 1.270 122 L HN 0.362 nan 8.230 nan 0.000 0.415 123 R N 3.993 124.481 120.500 -0.020 0.000 2.358 123 R HA 0.307 4.647 4.340 -0.000 0.000 0.309 123 R C -0.702 175.484 176.300 -0.190 0.000 1.026 123 R CA -0.370 55.568 56.100 -0.270 0.000 0.909 123 R CB 0.450 30.624 30.300 -0.211 0.000 1.153 123 R HN 0.760 nan 8.270 nan 0.000 0.515 124 N N 3.288 121.864 118.700 -0.206 0.000 2.746 124 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 124 N C 0.554 176.024 175.510 -0.066 0.000 1.055 124 N CA 1.448 54.429 53.050 -0.115 0.000 0.699 124 N CB -1.149 37.282 38.487 -0.095 0.000 0.919 124 N HN 1.100 nan 8.380 nan 0.000 0.548 125 G N -1.260 107.503 108.800 -0.062 0.000 2.212 125 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.266 125 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.266 125 G C 0.060 174.948 174.900 -0.019 0.000 0.978 125 G CA 1.157 46.236 45.100 -0.035 0.000 0.632 125 G HN 0.553 nan 8.290 nan 0.000 0.537 126 K N 1.432 121.821 120.400 -0.018 0.000 2.207 126 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 126 K C -2.490 174.126 176.600 0.027 0.000 0.941 126 K CA -2.133 54.156 56.287 0.002 0.000 0.825 126 K CB 2.574 35.074 32.500 -0.000 0.000 1.119 126 K HN 0.010 nan 8.250 nan 0.000 0.430 127 P HA 0.007 nan 4.420 nan 0.000 0.268 127 P C -0.616 176.739 177.300 0.092 0.000 1.204 127 P CA -0.182 62.961 63.100 0.072 0.000 0.768 127 P CB 0.770 32.501 31.700 0.051 0.000 0.842 128 V N 3.704 123.707 119.914 0.148 0.000 2.483 128 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 128 V C 1.135 177.315 176.094 0.144 0.000 1.035 128 V CA 0.007 62.390 62.300 0.138 0.000 0.896 128 V CB 1.422 33.340 31.823 0.158 0.000 0.986 128 V HN 0.591 nan 8.190 nan 0.000 0.447 129 T N 0.494 115.106 114.554 0.096 0.000 3.010 129 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 129 T C 0.872 175.609 174.700 0.062 0.000 0.963 129 T CA 0.662 62.817 62.100 0.092 0.000 0.952 129 T CB 0.333 69.244 68.868 0.073 0.000 1.182 129 T HN 0.854 nan 8.240 nan 0.000 0.495 130 T N 1.088 115.667 114.554 0.043 0.000 2.822 130 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 130 T C 1.577 176.280 174.700 0.006 0.000 0.991 130 T CA 0.604 62.719 62.100 0.024 0.000 1.176 130 T CB 0.186 69.068 68.868 0.022 0.000 0.951 130 T HN 0.593 nan 8.240 nan 0.000 0.526 131 G N 2.149 110.952 108.800 0.005 0.000 2.186 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.266 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.266 131 G C 0.296 175.191 174.900 -0.008 0.000 0.982 131 G CA 0.326 45.421 45.100 -0.009 0.000 0.670 131 G HN 2.028 nan 8.290 nan 0.000 0.533 132 V N -1.077 118.848 119.914 0.018 0.000 2.881 132 V HA 0.852 4.972 4.120 -0.000 0.000 0.303 132 V C 0.391 176.550 176.094 0.109 0.000 1.070 132 V CA 0.244 62.582 62.300 0.063 0.000 1.074 132 V CB 1.564 33.483 31.823 0.160 0.000 1.012 132 V HN 1.677 nan 8.190 nan 0.000 0.482 133 S N 2.106 117.907 115.700 0.170 0.000 2.607 133 S HA 0.826 5.296 4.470 -0.000 0.000 0.273 133 S C -0.933 173.752 174.600 0.141 0.000 1.148 133 S CA -0.353 57.934 58.200 0.144 0.000 0.833 133 S CB 2.209 65.483 63.200 0.123 0.000 1.130 133 S HN 1.366 nan 8.310 nan 0.000 0.470 134 E N -0.356 119.838 120.200 -0.011 0.000 2.449 134 E HA 0.662 5.012 4.350 -0.000 0.000 0.278 134 E C -1.020 175.506 176.600 -0.122 0.000 0.992 134 E CA -1.108 55.107 56.400 -0.307 0.000 0.807 134 E CB 1.492 30.649 29.700 -0.906 0.000 1.350 134 E HN 0.787 nan 8.360 nan 0.000 0.462 135 T N -1.760 112.709 114.554 -0.143 0.000 2.948 135 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 135 T C 0.776 175.365 174.700 -0.185 0.000 1.019 135 T CA -0.263 61.823 62.100 -0.024 0.000 1.013 135 T CB 1.196 70.152 68.868 0.147 0.000 1.117 135 T HN 0.687 nan 8.240 nan 0.000 0.533 136 V N -1.418 118.382 119.914 -0.191 0.000 3.653 136 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 136 V C -0.053 175.895 176.094 -0.242 0.000 0.993 136 V CA -1.227 60.883 62.300 -0.317 0.000 0.986 136 V CB -0.494 31.105 31.823 -0.373 0.000 1.249 136 V HN 0.751 nan 8.190 nan 0.000 0.423 137 F N 1.318 121.337 119.950 0.114 0.000 2.456 137 F HA 0.576 5.103 4.527 -0.000 0.000 0.358 137 F C 0.322 176.277 175.800 0.260 0.000 1.095 137 F CA -0.174 57.937 58.000 0.183 0.000 1.216 137 F CB 0.217 39.254 39.000 0.062 0.000 1.125 137 F HN 0.253 nan 8.300 nan 0.000 0.549 138 L N 5.672 127.130 121.223 0.392 0.000 2.325 138 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 138 L C -2.204 174.815 176.870 0.247 0.000 1.023 138 L CA -2.259 52.760 54.840 0.298 0.000 0.811 138 L CB 1.511 43.731 42.059 0.269 0.000 1.249 138 L HN 0.353 nan 8.230 nan 0.000 0.431 139 P HA 0.307 nan 4.420 nan 0.000 0.274 139 P C -1.135 176.093 177.300 -0.119 0.000 1.237 139 P CA -0.457 62.601 63.100 -0.071 0.000 0.793 139 P CB 1.288 32.961 31.700 -0.044 0.000 0.977 140 R N 0.331 120.688 120.500 -0.238 0.000 2.837 140 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 140 R C 1.234 177.384 176.300 -0.249 0.000 0.993 140 R CA -0.753 55.224 56.100 -0.205 0.000 0.931 140 R CB 1.228 31.390 30.300 -0.231 0.000 1.206 140 R HN 0.398 nan 8.270 nan 0.000 0.474 141 E N 1.212 121.273 120.200 -0.231 0.000 2.153 141 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 141 E C 0.479 176.743 176.600 -0.560 0.000 0.988 141 E CA 1.619 57.836 56.400 -0.305 0.000 0.811 141 E CB 0.118 29.696 29.700 -0.204 0.000 0.746 141 E HN 0.569 nan 8.360 nan 0.000 0.466 142 D N -1.828 118.306 120.400 -0.443 0.000 2.328 142 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 142 D C -0.179 175.849 176.300 -0.454 0.000 1.066 142 D CA 0.102 53.831 54.000 -0.450 0.000 0.861 142 D CB -0.643 40.018 40.800 -0.233 0.000 0.912 142 D HN 0.284 nan 8.370 nan 0.000 0.521 143 H N -2.086 116.834 119.070 -0.251 0.000 3.109 143 H HA -0.142 4.414 4.556 -0.000 0.000 0.245 143 H C -0.014 174.976 175.328 -0.563 0.000 1.187 143 H CA 0.379 56.210 56.048 -0.362 0.000 1.136 143 H CB -1.870 27.753 29.762 -0.232 0.000 1.243 143 H HN 0.246 nan 8.280 nan 0.000 0.328 144 L N -0.466 120.487 121.223 -0.449 0.000 2.657 144 L HA 0.581 4.921 4.340 -0.000 0.000 0.240 144 L C 0.457 176.818 176.870 -0.849 0.000 1.151 144 L CA -0.724 53.822 54.840 -0.489 0.000 0.831 144 L CB 0.392 42.305 42.059 -0.244 0.000 1.539 144 L HN -0.075 nan 8.230 nan 0.000 0.511 145 F N -1.226 118.407 119.950 -0.527 0.000 2.611 145 F HA 0.637 5.164 4.527 -0.000 0.000 0.324 145 F C -0.196 175.288 175.800 -0.527 0.000 1.061 145 F CA -0.806 56.863 58.000 -0.552 0.000 0.954 145 F CB 1.599 40.188 39.000 -0.684 0.000 1.301 145 F HN 0.180 nan 8.300 nan 0.000 0.482 146 R N 0.612 121.120 120.500 0.014 0.000 2.888 146 R HA 0.815 5.155 4.340 -0.000 0.000 0.266 146 R C -1.473 174.930 176.300 0.172 0.000 1.020 146 R CA -1.305 54.841 56.100 0.077 0.000 0.963 146 R CB 2.652 32.974 30.300 0.038 0.000 1.197 146 R HN 0.603 nan 8.270 nan 0.000 0.481 147 K N 1.244 121.647 120.400 0.006 0.000 2.578 147 K HA 0.425 4.745 4.320 -0.000 0.000 0.269 147 K C -1.883 174.535 176.600 -0.303 0.000 0.941 147 K CA -0.574 55.707 56.287 -0.010 0.000 0.847 147 K CB 1.364 33.927 32.500 0.106 0.000 1.397 147 K HN 0.374 nan 8.250 nan 0.000 0.422 148 F N 1.666 121.553 119.950 -0.105 0.000 2.540 148 F HA 0.446 4.973 4.527 -0.000 0.000 0.317 148 F C -0.361 175.135 175.800 -0.507 0.000 1.104 148 F CA -0.589 57.202 58.000 -0.349 0.000 0.913 148 F CB 1.860 40.580 39.000 -0.467 0.000 1.170 148 F HN 0.469 nan 8.300 nan 0.000 0.450 149 H N 1.132 119.914 119.070 -0.479 0.000 2.637 149 H HA 0.589 5.145 4.556 -0.000 0.000 0.363 149 H C -1.474 173.728 175.328 -0.210 0.000 1.131 149 H CA -1.023 54.867 56.048 -0.262 0.000 1.183 149 H CB 1.561 31.211 29.762 -0.186 0.000 1.637 149 H HN 0.466 nan 8.280 nan 0.000 0.531 150 Y N 1.592 122.120 120.300 0.379 0.000 2.485 150 Y HA 0.457 5.006 4.550 -0.000 0.000 0.345 150 Y C -0.938 174.881 175.900 -0.136 0.000 0.998 150 Y CA -1.168 57.022 58.100 0.151 0.000 1.059 150 Y CB 1.872 40.331 38.460 -0.001 0.000 1.234 150 Y HN 0.380 nan 8.280 nan 0.000 0.461 151 L N 5.286 126.247 121.223 -0.437 0.000 2.471 151 L HA 0.652 4.992 4.340 -0.000 0.000 0.263 151 L C -3.116 173.502 176.870 -0.419 0.000 0.985 151 L CA -2.409 51.953 54.840 -0.796 0.000 0.868 151 L CB 1.514 42.429 42.059 -1.906 0.000 1.203 151 L HN 0.262 nan 8.230 nan 0.000 0.429 152 P HA 0.432 nan 4.420 nan 0.000 0.271 152 P C -1.396 175.929 177.300 0.041 0.000 1.216 152 P CA 0.198 63.264 63.100 -0.057 0.000 0.776 152 P CB 0.568 32.227 31.700 -0.068 0.000 0.881 153 F N 1.466 121.272 119.950 -0.240 0.000 2.741 153 F HA 0.637 5.164 4.527 -0.000 0.000 0.313 153 F C -2.460 173.278 175.800 -0.103 0.000 1.153 153 F CA -1.672 56.220 58.000 -0.181 0.000 0.931 153 F CB 0.562 39.369 39.000 -0.321 0.000 1.335 153 F HN 0.031 nan 8.300 nan 0.000 0.460 154 L N 3.753 124.864 121.223 -0.187 0.000 2.295 154 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 154 L C -2.560 174.208 176.870 -0.171 0.000 1.018 154 L CA -2.248 52.428 54.840 -0.273 0.000 0.841 154 L CB 0.843 42.845 42.059 -0.095 0.000 1.218 154 L HN 0.425 nan 8.230 nan 0.000 0.424 155 P HA 0.160 nan 4.420 nan 0.000 0.264 155 P C -1.188 176.080 177.300 -0.054 0.000 1.179 155 P CA 0.235 63.309 63.100 -0.042 0.000 0.763 155 P CB 0.574 32.178 31.700 -0.160 0.000 0.806 156 S N -0.781 114.937 115.700 0.030 0.000 2.547 156 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 156 S C 0.594 175.207 174.600 0.021 0.000 1.150 156 S CA -0.141 58.039 58.200 -0.034 0.000 0.850 156 S CB 0.882 64.122 63.200 0.067 0.000 1.118 156 S HN 0.428 nan 8.310 nan 0.000 0.461 157 T N -1.058 113.501 114.554 0.008 0.000 3.113 157 T HA 0.177 4.527 4.350 -0.000 0.000 0.256 157 T C 0.890 175.673 174.700 0.140 0.000 1.131 157 T CA 0.810 63.009 62.100 0.164 0.000 1.074 157 T CB -0.456 68.512 68.868 0.167 0.000 0.944 157 T HN 0.712 nan 8.240 nan 0.000 0.516 158 E N 1.178 121.438 120.200 0.100 0.000 2.057 158 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 158 E C 0.112 176.756 176.600 0.074 0.000 0.969 158 E CA 0.166 56.611 56.400 0.075 0.000 0.812 158 E CB 0.016 29.744 29.700 0.048 0.000 0.777 158 E HN 0.521 nan 8.360 nan 0.000 0.455 159 D N 1.650 122.103 120.400 0.087 0.000 2.423 159 D HA 0.063 4.703 4.640 -0.000 0.000 0.238 159 D C -0.089 176.237 176.300 0.044 0.000 1.142 159 D CA 0.339 54.343 54.000 0.006 0.000 0.884 159 D CB 1.557 42.346 40.800 -0.019 0.000 1.199 159 D HN -0.071 nan 8.370 nan 0.000 0.438 160 V N -0.121 119.733 119.914 -0.100 0.000 2.482 160 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 160 V C -1.155 174.838 176.094 -0.168 0.000 1.026 160 V CA -0.928 61.383 62.300 0.018 0.000 0.856 160 V CB 0.652 32.522 31.823 0.079 0.000 1.001 160 V HN 0.302 nan 8.190 nan 0.000 0.424 161 Y N 1.732 122.108 120.300 0.127 0.000 2.453 161 Y HA 0.772 5.322 4.550 -0.000 0.000 0.326 161 Y C 0.301 176.218 175.900 0.028 0.000 1.186 161 Y CA -0.487 57.679 58.100 0.110 0.000 1.200 161 Y CB 1.736 40.299 38.460 0.172 0.000 1.247 161 Y HN 0.668 nan 8.280 nan 0.000 0.482 162 D N 0.336 120.884 120.400 0.246 0.000 2.934 162 D HA 0.174 4.814 4.640 -0.000 0.000 0.230 162 D C -1.589 174.769 176.300 0.096 0.000 1.204 162 D CA -0.345 53.714 54.000 0.098 0.000 0.873 162 D CB 2.453 43.231 40.800 -0.037 0.000 1.645 162 D HN 0.530 nan 8.370 nan 0.000 0.502 163 c N 3.234 121.791 118.600 -0.071 0.000 2.239 163 c HA 0.448 5.018 4.570 -0.000 0.000 0.325 163 c C 0.328 174.228 174.090 -0.317 0.000 1.231 163 c CA -0.595 55.470 56.329 -0.440 0.000 1.652 163 c CB -0.606 41.552 42.510 -0.587 0.000 2.284 163 c HN 0.519 nan 8.230 nan 0.000 0.499 164 R N 5.124 125.431 120.500 -0.321 0.000 2.207 164 R HA 0.642 4.982 4.340 -0.000 0.000 0.334 164 R C -1.286 174.836 176.300 -0.298 0.000 1.013 164 R CA -0.230 55.729 56.100 -0.235 0.000 0.858 164 R CB 0.767 30.970 30.300 -0.162 0.000 1.094 164 R HN 0.676 nan 8.270 nan 0.000 0.457 165 V N 4.473 124.230 119.914 -0.262 0.000 2.495 165 V HA 0.337 4.457 4.120 -0.000 0.000 0.298 165 V C -0.443 175.522 176.094 -0.216 0.000 1.031 165 V CA -0.740 61.386 62.300 -0.291 0.000 0.871 165 V CB 1.808 33.436 31.823 -0.324 0.000 0.988 165 V HN 0.813 nan 8.190 nan 0.000 0.432 166 E N 3.681 123.748 120.200 -0.223 0.000 2.187 166 E HA 0.579 4.928 4.350 -0.000 0.000 0.268 166 E C -1.160 175.315 176.600 -0.209 0.000 0.896 166 E CA -0.622 55.669 56.400 -0.183 0.000 0.766 166 E CB 2.141 31.734 29.700 -0.178 0.000 1.142 166 E HN 0.724 nan 8.360 nan 0.000 0.408 167 H N 2.777 121.675 119.070 -0.287 0.000 3.085 167 H HA 0.040 4.596 4.556 -0.000 0.000 0.356 167 H C -0.192 175.038 175.328 -0.165 0.000 1.178 167 H CA -0.620 55.223 56.048 -0.342 0.000 1.214 167 H CB 0.824 30.411 29.762 -0.293 0.000 1.881 167 H HN 0.708 nan 8.280 nan 0.000 0.538 168 W N 2.657 123.674 121.300 -0.472 0.000 2.359 168 W HA -0.080 4.580 4.660 -0.000 0.000 0.275 168 W C 1.772 178.279 176.519 -0.020 0.000 1.217 168 W CA 1.491 58.699 57.345 -0.228 0.000 1.196 168 W CB -1.001 28.295 29.460 -0.272 0.000 1.129 168 W HN 0.757 nan 8.180 nan 0.000 0.566 169 G N -0.244 108.815 108.800 0.432 0.000 2.712 169 G HA2 0.115 4.075 3.960 -0.000 0.000 0.212 169 G HA3 0.115 4.075 3.960 -0.000 0.000 0.212 169 G C 0.497 175.517 174.900 0.200 0.000 1.142 169 G CA -0.169 45.144 45.100 0.355 0.000 0.789 169 G HN -0.005 nan 8.290 nan 0.000 0.535 170 L N 0.901 122.226 121.223 0.171 0.000 2.295 170 L HA 0.328 4.668 4.340 -0.000 0.000 0.285 170 L C 0.394 177.302 176.870 0.063 0.000 1.035 170 L CA -0.901 53.985 54.840 0.077 0.000 0.806 170 L CB 1.795 43.872 42.059 0.031 0.000 1.214 170 L HN -0.075 nan 8.230 nan 0.000 0.426 171 D N 1.465 121.892 120.400 0.045 0.000 2.219 171 D HA -0.042 4.597 4.640 -0.000 0.000 0.205 171 D C 0.313 176.628 176.300 0.024 0.000 0.970 171 D CA 1.314 55.336 54.000 0.037 0.000 0.851 171 D CB 0.455 41.272 40.800 0.027 0.000 0.943 171 D HN 0.555 nan 8.370 nan 0.000 0.488 172 E N -1.295 118.912 120.200 0.012 0.000 2.433 172 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 172 E C -2.635 173.953 176.600 -0.020 0.000 0.976 172 E CA -1.932 54.467 56.400 -0.002 0.000 0.793 172 E CB 2.497 32.196 29.700 -0.002 0.000 1.311 172 E HN -0.238 nan 8.360 nan 0.000 0.460 173 P HA -0.031 nan 4.420 nan 0.000 0.265 173 P C -1.233 176.033 177.300 -0.056 0.000 1.187 173 P CA -0.105 62.960 63.100 -0.059 0.000 0.766 173 P CB 0.316 31.980 31.700 -0.060 0.000 0.820 174 L N 4.828 126.004 121.223 -0.079 0.000 2.287 174 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 174 L C -1.293 175.528 176.870 -0.081 0.000 1.022 174 L CA -0.365 54.433 54.840 -0.069 0.000 0.814 174 L CB 0.558 42.569 42.059 -0.081 0.000 1.217 174 L HN 0.129 nan 8.230 nan 0.000 0.420 175 L N 6.136 127.331 121.223 -0.047 0.000 2.276 175 L HA 0.487 4.827 4.340 -0.000 0.000 0.286 175 L C -0.208 176.663 176.870 0.002 0.000 1.024 175 L CA -0.215 54.600 54.840 -0.041 0.000 0.826 175 L CB 1.005 43.050 42.059 -0.024 0.000 1.211 175 L HN 0.403 nan 8.230 nan 0.000 0.422 176 K N 2.983 123.379 120.400 -0.006 0.000 2.264 176 K HA 0.285 4.605 4.320 -0.000 0.000 0.277 176 K C -0.333 176.360 176.600 0.155 0.000 1.067 176 K CA -0.515 55.813 56.287 0.069 0.000 0.900 176 K CB 0.703 33.226 32.500 0.039 0.000 1.124 176 K HN 0.406 nan 8.250 nan 0.000 0.469 177 H N 1.734 120.873 119.070 0.114 0.000 2.652 177 H HA 0.178 4.734 4.556 -0.000 0.000 0.349 177 H C -0.945 174.535 175.328 0.254 0.000 1.099 177 H CA 0.138 56.279 56.048 0.154 0.000 1.417 177 H CB 0.641 30.449 29.762 0.077 0.000 1.457 177 H HN 0.621 nan 8.280 nan 0.000 0.568 178 W N 4.839 126.378 121.300 0.399 0.000 3.439 178 W HA 0.282 4.942 4.660 -0.000 0.000 0.323 178 W C -1.533 175.212 176.519 0.376 0.000 1.174 178 W CA -0.484 57.054 57.345 0.322 0.000 1.224 178 W CB 0.951 30.533 29.460 0.202 0.000 1.348 178 W HN 0.693 nan 8.180 nan 0.000 0.498 179 E N 4.438 124.241 120.200 -0.660 0.000 2.392 179 E HA 0.364 4.714 4.350 -0.000 0.000 0.279 179 E C -1.609 174.449 176.600 -0.904 0.000 0.964 179 E CA -1.204 54.925 56.400 -0.452 0.000 0.777 179 E CB 1.876 31.552 29.700 -0.040 0.000 1.249 179 E HN 0.244 nan 8.360 nan 0.000 0.449 180 F N 2.437 122.094 119.950 -0.488 0.000 2.571 180 F HA 0.108 4.635 4.527 -0.000 0.000 0.384 180 F C -0.016 175.664 175.800 -0.200 0.000 1.058 180 F CA 0.472 58.321 58.000 -0.252 0.000 1.200 180 F CB 0.506 39.543 39.000 0.062 0.000 1.077 180 F HN 0.488 nan 8.300 nan 0.000 0.558 181 D N 4.701 124.632 120.400 -0.781 0.000 2.556 181 D HA 0.214 4.854 4.640 -0.000 0.000 0.237 181 D C 0.462 176.369 176.300 -0.656 0.000 1.296 181 D CA 0.048 53.698 54.000 -0.583 0.000 0.807 181 D CB 0.561 41.140 40.800 -0.369 0.000 1.084 181 D HN 0.502 nan 8.370 nan 0.000 0.510 182 A N 0.000 122.131 122.820 -1.148 0.000 2.254 182 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 182 A CA 0.000 51.640 52.037 -0.662 0.000 0.836 182 A CB 0.000 18.780 19.000 -0.367 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486