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 1lo5_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 0.000 176.212 176.600 -0.647 0.000 1.382 4 E CA 0.000 56.151 56.400 -0.415 0.000 0.976 4 E CB 0.000 29.429 29.700 -0.452 0.000 0.812 5 H N -0.384 118.689 119.070 0.004 0.000 2.895 5 H HA 0.640 5.197 4.556 0.001 0.000 0.373 5 H C -1.169 174.180 175.328 0.036 0.000 1.174 5 H CA -0.576 55.466 56.048 -0.010 0.000 1.144 5 H CB 2.080 31.939 29.762 0.162 0.000 1.793 5 H HN -0.053 nan 8.280 nan 0.000 0.551 6 V N 3.449 123.449 119.914 0.144 0.000 2.711 6 V HA 0.325 4.446 4.120 0.001 0.000 0.304 6 V C -0.019 176.192 176.094 0.195 0.000 1.097 6 V CA -0.580 61.797 62.300 0.129 0.000 0.906 6 V CB 2.049 33.896 31.823 0.040 0.000 1.015 6 V HN 0.528 nan 8.190 nan 0.000 0.427 7 I N 5.134 125.841 120.570 0.228 0.000 2.498 7 I HA 0.569 4.739 4.170 0.001 0.000 0.301 7 I C -0.901 175.279 176.117 0.105 0.000 0.984 7 I CA -0.763 60.690 61.300 0.254 0.000 1.204 7 I CB 1.870 40.041 38.000 0.285 0.000 1.362 7 I HN 0.330 nan 8.210 nan 0.000 0.471 8 I N 4.735 125.318 120.570 0.022 0.000 2.468 8 I HA 0.226 4.396 4.170 0.001 0.000 0.285 8 I C -0.381 175.471 176.117 -0.442 0.000 1.039 8 I CA -0.420 60.794 61.300 -0.143 0.000 1.074 8 I CB 1.522 39.454 38.000 -0.114 0.000 1.228 8 I HN 0.681 nan 8.210 nan 0.000 0.436 9 Q N 5.150 124.596 119.800 -0.590 0.000 2.456 9 Q HA 0.653 4.994 4.340 0.001 0.000 0.234 9 Q C -0.885 174.736 176.000 -0.632 0.000 1.061 9 Q CA -0.373 54.793 55.803 -1.062 0.000 0.896 9 Q CB 1.100 29.293 28.738 -0.908 0.000 1.233 9 Q HN 0.798 nan 8.270 nan 0.000 0.506 10 A N 4.508 126.977 122.820 -0.586 0.000 2.337 10 A HA 0.730 5.051 4.320 0.001 0.000 0.329 10 A C -0.996 176.396 177.584 -0.319 0.000 1.146 10 A CA -0.554 51.285 52.037 -0.330 0.000 0.800 10 A CB 1.042 19.922 19.000 -0.199 0.000 1.220 10 A HN 0.851 nan 8.150 nan 0.000 0.472 11 E N 0.162 120.286 120.200 -0.126 0.000 2.423 11 E HA 0.739 5.089 4.350 0.001 0.000 0.280 11 E C -1.280 175.449 176.600 0.214 0.000 1.030 11 E CA -0.755 55.639 56.400 -0.011 0.000 0.812 11 E CB 1.682 31.337 29.700 -0.076 0.000 1.313 11 E HN 1.099 nan 8.360 nan 0.000 0.456 12 F N -0.890 119.134 119.950 0.123 0.000 2.713 12 F HA 0.719 5.247 4.527 0.001 0.000 0.311 12 F C -2.297 173.613 175.800 0.182 0.000 1.141 12 F CA -1.098 56.986 58.000 0.139 0.000 0.939 12 F CB 1.415 40.504 39.000 0.148 0.000 1.325 12 F HN 0.564 nan 8.300 nan 0.000 0.453 13 Y N 2.793 123.299 120.300 0.342 0.000 2.421 13 Y HA 0.749 5.300 4.550 0.001 0.000 0.339 13 Y C -2.097 173.981 175.900 0.298 0.000 0.996 13 Y CA -1.253 56.971 58.100 0.206 0.000 1.046 13 Y CB 1.996 40.516 38.460 0.101 0.000 1.226 13 Y HN 0.955 nan 8.280 nan 0.000 0.445 14 L N 6.392 127.477 121.223 -0.230 0.000 2.385 14 L HA 0.629 4.969 4.340 0.001 0.000 0.273 14 L C -1.740 175.024 176.870 -0.177 0.000 0.990 14 L CA -0.322 54.470 54.840 -0.080 0.000 0.821 14 L CB 1.626 43.677 42.059 -0.013 0.000 1.279 14 L HN 0.686 nan 8.230 nan 0.000 0.412 15 N N 4.083 122.791 118.700 0.013 0.000 2.319 15 N HA 0.550 5.291 4.740 0.001 0.000 0.305 15 N C -2.161 173.369 175.510 0.034 0.000 1.103 15 N CA -1.319 51.764 53.050 0.055 0.000 0.815 15 N CB 2.174 40.743 38.487 0.137 0.000 1.288 15 N HN 0.440 nan 8.380 nan 0.000 0.493 16 P HA 0.158 nan 4.420 nan 0.000 0.249 16 P C -0.146 177.173 177.300 0.032 0.000 1.229 16 P CA 0.447 63.570 63.100 0.038 0.000 0.788 16 P CB 0.388 32.099 31.700 0.018 0.000 1.072 17 D N 0.337 120.750 120.400 0.022 0.000 2.265 17 D HA -0.161 4.479 4.640 0.001 0.000 0.208 17 D C 0.623 176.901 176.300 -0.037 0.000 0.977 17 D CA 0.596 54.608 54.000 0.021 0.000 0.871 17 D CB -0.473 40.349 40.800 0.037 0.000 0.925 17 D HN 0.193 nan 8.370 nan 0.000 0.485 18 Q N -0.538 119.199 119.800 -0.104 0.000 2.437 18 Q HA -0.213 4.127 4.340 0.001 0.000 0.274 18 Q C -0.602 175.238 176.000 -0.267 0.000 1.165 18 Q CA 0.629 56.358 55.803 -0.124 0.000 0.925 18 Q CB -2.068 26.733 28.738 0.104 0.000 1.327 18 Q HN 0.472 nan 8.270 nan 0.000 0.505 19 S N -1.420 114.042 115.700 -0.397 0.000 2.578 19 S HA 0.900 5.370 4.470 0.001 0.000 0.301 19 S C 0.231 174.576 174.600 -0.425 0.000 1.091 19 S CA -0.055 57.995 58.200 -0.249 0.000 1.032 19 S CB 2.706 65.874 63.200 -0.055 0.000 1.064 19 S HN 0.405 nan 8.310 nan 0.000 0.508 20 G N 0.069 108.689 108.800 -0.300 0.000 2.682 20 G HA2 0.640 4.601 3.960 0.001 0.000 0.290 20 G HA3 0.640 4.601 3.960 0.001 0.000 0.290 20 G C -1.816 172.766 174.900 -0.530 0.000 1.425 20 G CA -0.765 44.057 45.100 -0.462 0.000 0.807 20 G HN 0.939 nan 8.290 nan 0.000 0.482 21 E N -1.300 118.483 120.200 -0.695 0.000 2.412 21 E HA 0.621 4.972 4.350 0.001 0.000 0.279 21 E C -2.316 174.279 176.600 -0.008 0.000 0.984 21 E CA -0.843 55.373 56.400 -0.306 0.000 0.788 21 E CB 2.746 32.220 29.700 -0.377 0.000 1.277 21 E HN 0.444 nan 8.360 nan 0.000 0.455 22 F N 4.159 124.107 119.950 -0.003 0.000 2.653 22 F HA 0.535 5.063 4.527 0.001 0.000 0.327 22 F C -1.656 174.186 175.800 0.070 0.000 1.195 22 F CA -0.441 57.584 58.000 0.042 0.000 0.993 22 F CB 1.363 40.422 39.000 0.099 0.000 1.259 22 F HN 0.591 nan 8.300 nan 0.000 0.478 23 M N 4.498 124.012 119.600 -0.144 0.000 2.622 23 M HA 0.666 5.146 4.480 0.001 0.000 0.276 23 M C -2.235 173.784 176.300 -0.469 0.000 1.265 23 M CA -0.746 54.508 55.300 -0.076 0.000 0.850 23 M CB 1.600 34.254 32.600 0.091 0.000 1.720 23 M HN 0.275 nan 8.290 nan 0.000 0.465 24 F N 0.774 120.349 119.950 -0.626 0.000 2.470 24 F HA 0.709 5.236 4.527 0.001 0.000 0.329 24 F C -0.239 175.419 175.800 -0.236 0.000 1.072 24 F CA 0.130 57.785 58.000 -0.575 0.000 0.989 24 F CB 1.361 39.770 39.000 -0.985 0.000 1.193 24 F HN 0.743 nan 8.300 nan 0.000 0.481 25 D N 2.361 122.784 120.400 0.039 0.000 2.896 25 D HA 0.165 4.805 4.640 0.001 0.000 0.241 25 D C -1.944 174.508 176.300 0.254 0.000 1.188 25 D CA -0.296 53.784 54.000 0.132 0.000 0.879 25 D CB 1.715 42.547 40.800 0.053 0.000 1.553 25 D HN 0.307 nan 8.370 nan 0.000 0.515 26 F N 4.060 124.068 119.950 0.098 0.000 2.366 26 F HA 0.264 4.791 4.527 0.001 0.000 0.366 26 F C -0.126 175.723 175.800 0.082 0.000 1.096 26 F CA -1.001 57.046 58.000 0.079 0.000 1.060 26 F CB 0.139 39.171 39.000 0.052 0.000 1.282 26 F HN 0.344 nan 8.300 nan 0.000 0.450 27 D N 4.000 124.250 120.400 -0.250 0.000 2.837 27 D HA -0.195 4.445 4.640 0.001 0.000 0.230 27 D C 1.286 177.537 176.300 -0.081 0.000 1.152 27 D CA 1.512 55.358 54.000 -0.257 0.000 0.736 27 D CB -1.300 39.200 40.800 -0.501 0.000 1.084 27 D HN 1.147 nan 8.370 nan 0.000 0.429 28 G N -0.630 108.177 108.800 0.012 0.000 2.194 28 G HA2 -0.238 3.722 3.960 0.001 0.000 0.236 28 G HA3 -0.238 3.722 3.960 0.001 0.000 0.236 28 G C -0.323 174.669 174.900 0.152 0.000 0.987 28 G CA 0.180 45.326 45.100 0.078 0.000 0.635 28 G HN 0.434 nan 8.290 nan 0.000 0.520 29 D N 1.318 121.814 120.400 0.160 0.000 2.303 29 D HA 0.327 4.968 4.640 0.001 0.000 0.236 29 D C 0.245 176.703 176.300 0.264 0.000 1.068 29 D CA -0.382 53.752 54.000 0.223 0.000 0.830 29 D CB 1.594 42.529 40.800 0.225 0.000 1.109 29 D HN 0.474 nan 8.370 nan 0.000 0.496 30 E N 2.744 123.099 120.200 0.259 0.000 2.529 30 E HA -0.052 4.298 4.350 0.001 0.000 0.259 30 E C 0.482 177.288 176.600 0.344 0.000 0.966 30 E CA 0.077 56.630 56.400 0.255 0.000 0.937 30 E CB 0.681 30.526 29.700 0.242 0.000 0.923 30 E HN 0.469 nan 8.360 nan 0.000 0.468 31 I N 4.579 125.361 120.570 0.354 0.000 2.512 31 I HA 0.080 4.250 4.170 0.001 0.000 0.247 31 I C 0.444 176.959 176.117 0.663 0.000 1.094 31 I CA 0.332 61.962 61.300 0.550 0.000 1.427 31 I CB 0.056 38.301 38.000 0.408 0.000 1.149 31 I HN 0.465 nan 8.210 nan 0.000 0.438 32 F N 0.603 120.738 119.950 0.307 0.000 2.744 32 F HA 0.519 5.046 4.527 0.001 0.000 0.311 32 F C -1.089 174.783 175.800 0.119 0.000 1.144 32 F CA -1.174 56.883 58.000 0.095 0.000 0.938 32 F CB 0.822 39.632 39.000 -0.317 0.000 1.292 32 F HN 0.014 nan 8.300 nan 0.000 0.444 33 H N 0.183 119.438 119.070 0.308 0.000 2.985 33 H HA 0.798 5.355 4.556 0.001 0.000 0.360 33 H C -1.963 173.519 175.328 0.257 0.000 1.221 33 H CA -1.189 55.023 56.048 0.274 0.000 1.121 33 H CB 1.436 31.299 29.762 0.167 0.000 1.854 33 H HN 0.710 nan 8.280 nan 0.000 0.551 34 V N 1.633 121.728 119.914 0.303 0.000 2.439 34 V HA 0.027 4.147 4.120 0.001 0.000 0.282 34 V C 0.496 176.676 176.094 0.142 0.000 1.039 34 V CA -0.435 61.931 62.300 0.111 0.000 0.913 34 V CB 1.256 33.146 31.823 0.112 0.000 0.983 34 V HN 0.783 nan 8.190 nan 0.000 0.460 35 D N 5.817 126.225 120.400 0.014 0.000 2.483 35 D HA 0.074 4.715 4.640 0.001 0.000 0.220 35 D C 1.256 177.596 176.300 0.067 0.000 1.173 35 D CA -0.412 53.638 54.000 0.083 0.000 0.964 35 D CB 0.822 41.638 40.800 0.027 0.000 1.046 35 D HN 0.359 nan 8.370 nan 0.000 0.517 36 M N 2.477 122.134 119.600 0.093 0.000 2.147 36 M HA -0.289 4.191 4.480 0.001 0.000 0.253 36 M C 2.038 178.365 176.300 0.046 0.000 1.075 36 M CA 1.696 57.035 55.300 0.065 0.000 1.085 36 M CB -1.508 31.136 32.600 0.074 0.000 1.305 36 M HN 0.496 nan 8.290 nan 0.000 0.409 37 A N -0.245 122.605 122.820 0.050 0.000 1.841 37 A HA -0.159 4.162 4.320 0.001 0.000 0.214 37 A C 2.207 179.807 177.584 0.027 0.000 1.195 37 A CA 1.704 53.765 52.037 0.040 0.000 0.611 37 A CB -0.564 18.462 19.000 0.044 0.000 0.835 37 A HN 0.535 nan 8.150 nan 0.000 0.443 38 K N -0.594 119.820 120.400 0.024 0.000 2.439 38 K HA 0.008 4.328 4.320 0.001 0.000 0.197 38 K C -0.392 176.207 176.600 -0.001 0.000 1.041 38 K CA 0.523 56.817 56.287 0.011 0.000 0.970 38 K CB -0.048 32.458 32.500 0.009 0.000 0.773 38 K HN 0.439 nan 8.250 nan 0.000 0.479 39 K N 1.726 122.126 120.400 -0.001 0.000 3.257 39 K HA -0.212 4.108 4.320 0.001 0.000 0.270 39 K C -0.756 175.825 176.600 -0.033 0.000 0.984 39 K CA 0.952 57.230 56.287 -0.015 0.000 0.739 39 K CB -1.526 30.964 32.500 -0.017 0.000 1.351 39 K HN 0.534 nan 8.250 nan 0.000 0.463 40 E N -0.856 119.320 120.200 -0.041 0.000 2.331 40 E HA 0.303 4.653 4.350 0.001 0.000 0.275 40 E C -0.644 175.882 176.600 -0.124 0.000 0.895 40 E CA -1.005 55.354 56.400 -0.068 0.000 0.753 40 E CB 1.929 31.598 29.700 -0.051 0.000 1.216 40 E HN 0.077 nan 8.360 nan 0.000 0.434 41 T N 1.390 115.836 114.554 -0.180 0.000 2.814 41 T HA 0.236 4.587 4.350 0.001 0.000 0.297 41 T C -0.475 173.908 174.700 -0.529 0.000 0.956 41 T CA -0.317 61.562 62.100 -0.368 0.000 1.123 41 T CB 0.422 68.957 68.868 -0.555 0.000 0.902 41 T HN 0.310 nan 8.240 nan 0.000 0.528 42 V N 7.145 126.709 119.914 -0.583 0.000 2.293 42 V HA 0.322 4.442 4.120 0.001 0.000 0.275 42 V C -0.337 175.555 176.094 -0.336 0.000 1.021 42 V CA -1.140 60.880 62.300 -0.467 0.000 0.815 42 V CB 0.287 31.800 31.823 -0.517 0.000 1.025 42 V HN 0.939 nan 8.190 nan 0.000 0.448 43 W N 4.260 125.570 121.300 0.016 0.000 2.251 43 W HA 0.321 4.981 4.660 0.001 0.000 0.327 43 W C 1.533 178.059 176.519 0.011 0.000 1.361 43 W CA -0.360 57.040 57.345 0.092 0.000 1.234 43 W CB 0.336 29.838 29.460 0.070 0.000 1.212 43 W HN 0.498 nan 8.180 nan 0.000 0.557 44 R N 2.586 123.227 120.500 0.236 0.000 2.113 44 R HA -0.101 4.239 4.340 0.001 0.000 0.231 44 R C 0.142 176.344 176.300 -0.162 0.000 1.129 44 R CA 1.668 57.791 56.100 0.039 0.000 0.915 44 R CB -0.841 29.483 30.300 0.039 0.000 0.837 44 R HN 0.567 nan 8.270 nan 0.000 0.430 45 L N 1.384 122.284 121.223 -0.538 0.000 2.265 45 L HA 0.262 4.602 4.340 0.001 0.000 0.289 45 L C 1.237 177.907 176.870 -0.332 0.000 1.033 45 L CA -0.307 54.215 54.840 -0.529 0.000 0.814 45 L CB 1.607 43.168 42.059 -0.831 0.000 1.203 45 L HN 0.329 nan 8.230 nan 0.000 0.423 46 E N 1.780 121.913 120.200 -0.112 0.000 2.236 46 E HA -0.312 4.039 4.350 0.001 0.000 0.205 46 E C 1.324 177.922 176.600 -0.004 0.000 1.028 46 E CA 2.132 58.526 56.400 -0.011 0.000 0.827 46 E CB 0.316 30.009 29.700 -0.013 0.000 0.735 46 E HN 0.707 nan 8.360 nan 0.000 0.470 47 E N -0.355 119.854 120.200 0.014 0.000 2.070 47 E HA -0.210 4.141 4.350 0.001 0.000 0.197 47 E C 1.761 178.582 176.600 0.368 0.000 1.004 47 E CA 1.538 58.057 56.400 0.199 0.000 0.805 47 E CB -0.357 29.518 29.700 0.291 0.000 0.744 47 E HN 0.319 nan 8.360 nan 0.000 0.451 48 F N 0.455 120.409 119.950 0.007 0.000 2.225 48 F HA -0.131 4.397 4.527 0.001 0.000 0.302 48 F C 2.349 177.758 175.800 -0.651 0.000 1.068 48 F CA 1.354 59.248 58.000 -0.177 0.000 1.327 48 F CB -1.508 37.459 39.000 -0.054 0.000 1.043 48 F HN 0.137 nan 8.300 nan 0.000 0.506 49 G N -0.349 108.076 108.800 -0.625 0.000 2.430 49 G HA2 -0.173 3.788 3.960 0.001 0.000 0.216 49 G HA3 -0.173 3.788 3.960 0.001 0.000 0.216 49 G C 1.736 176.372 174.900 -0.440 0.000 1.146 49 G CA -0.037 44.480 45.100 -0.973 0.000 0.793 49 G HN 0.275 nan 8.290 nan 0.000 0.537 50 R N -0.746 119.569 120.500 -0.308 0.000 2.328 50 R HA 0.107 4.448 4.340 0.001 0.000 0.207 50 R C 1.322 177.252 176.300 -0.616 0.000 1.056 50 R CA 0.547 56.387 56.100 -0.434 0.000 1.016 50 R CB -0.174 29.821 30.300 -0.509 0.000 0.872 50 R HN 0.461 nan 8.270 nan 0.000 0.471 51 F N -0.627 119.167 119.950 -0.261 0.000 2.539 51 F HA 0.314 4.842 4.527 0.001 0.000 0.277 51 F C 1.447 177.096 175.800 -0.251 0.000 0.925 51 F CA -0.073 57.788 58.000 -0.232 0.000 1.193 51 F CB -0.329 38.535 39.000 -0.227 0.000 1.128 51 F HN -0.081 nan 8.300 nan 0.000 0.740 52 A N -0.247 122.471 122.820 -0.171 0.000 3.158 52 A HA 0.823 5.144 4.320 0.001 0.000 0.217 52 A C -0.112 177.382 177.584 -0.150 0.000 1.469 52 A CA 0.412 52.350 52.037 -0.164 0.000 0.885 52 A CB 0.381 19.299 19.000 -0.137 0.000 1.662 52 A HN 0.309 nan 8.150 nan 0.000 0.512 53 S N -2.827 112.950 115.700 0.128 0.000 2.703 53 S HA 0.717 5.188 4.470 0.001 0.000 0.273 53 S C -1.447 173.415 174.600 0.436 0.000 1.178 53 S CA -0.354 58.077 58.200 0.386 0.000 0.838 53 S CB 1.140 64.432 63.200 0.154 0.000 1.178 53 S HN 1.879 nan 8.310 nan 0.000 0.494 54 F N 1.378 121.334 119.950 0.010 0.000 2.922 54 F HA 0.268 4.795 4.527 0.001 0.000 0.341 54 F C -1.007 174.702 175.800 -0.152 0.000 1.140 54 F CA -0.473 57.418 58.000 -0.182 0.000 1.203 54 F CB 1.074 39.688 39.000 -0.644 0.000 1.491 54 F HN 0.862 nan 8.300 nan 0.000 0.670 55 E N 4.740 124.549 120.200 -0.651 0.000 1.943 55 E HA 0.342 4.693 4.350 0.001 0.000 0.254 55 E C 1.191 177.464 176.600 -0.545 0.000 1.239 55 E CA 0.527 56.635 56.400 -0.486 0.000 1.027 55 E CB 0.712 30.169 29.700 -0.405 0.000 1.087 55 E HN 0.661 nan 8.360 nan 0.000 0.437 56 A N 3.213 125.867 122.820 -0.277 0.000 1.985 56 A HA -0.421 3.899 4.320 0.001 0.000 0.223 56 A C 2.215 179.695 177.584 -0.172 0.000 1.189 56 A CA 2.138 54.096 52.037 -0.133 0.000 0.658 56 A CB -0.627 18.327 19.000 -0.075 0.000 0.820 56 A HN 0.635 nan 8.150 nan 0.000 0.464 57 Q N -0.154 119.541 119.800 -0.176 0.000 2.197 57 Q HA -0.096 4.245 4.340 0.001 0.000 0.207 57 Q C 1.842 177.751 176.000 -0.151 0.000 0.984 57 Q CA 2.221 57.943 55.803 -0.136 0.000 0.869 57 Q CB -1.042 27.627 28.738 -0.116 0.000 0.906 57 Q HN 0.550 nan 8.270 nan 0.000 0.426 58 G N -0.367 108.293 108.800 -0.233 0.000 2.402 58 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 58 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 58 G C 1.466 176.265 174.900 -0.168 0.000 1.162 58 G CA 0.842 45.826 45.100 -0.192 0.000 0.777 58 G HN 0.535 nan 8.290 nan 0.000 0.539 59 A N 0.498 123.120 122.820 -0.330 0.000 1.902 59 A HA 0.112 4.432 4.320 0.001 0.000 0.217 59 A C 2.394 179.885 177.584 -0.156 0.000 1.181 59 A CA 1.190 52.889 52.037 -0.564 0.000 0.623 59 A CB -0.474 17.906 19.000 -1.033 0.000 0.818 59 A HN 0.346 nan 8.150 nan 0.000 0.443 60 L N -0.892 120.266 121.223 -0.109 0.000 2.081 60 L HA -0.264 4.076 4.340 0.001 0.000 0.212 60 L C 2.959 179.825 176.870 -0.006 0.000 1.080 60 L CA 1.308 56.129 54.840 -0.031 0.000 0.754 60 L CB -0.284 41.754 42.059 -0.035 0.000 0.893 60 L HN 0.478 nan 8.230 nan 0.000 0.433 61 A N -0.917 121.892 122.820 -0.018 0.000 1.930 61 A HA -0.161 4.160 4.320 0.001 0.000 0.215 61 A C 1.941 179.543 177.584 0.031 0.000 1.176 61 A CA 1.333 53.371 52.037 0.001 0.000 0.632 61 A CB -0.457 18.539 19.000 -0.008 0.000 0.819 61 A HN 0.392 nan 8.150 nan 0.000 0.445 62 N N 0.477 119.217 118.700 0.068 0.000 2.069 62 N HA -0.115 4.625 4.740 0.001 0.000 0.191 62 N C 1.512 177.088 175.510 0.110 0.000 1.031 62 N CA 1.636 54.763 53.050 0.128 0.000 0.852 62 N CB -0.420 38.227 38.487 0.267 0.000 1.018 62 N HN 0.526 nan 8.380 nan 0.000 0.423 63 I N 0.416 121.060 120.570 0.124 0.000 2.335 63 I HA -0.268 3.902 4.170 0.001 0.000 0.251 63 I C 2.116 178.235 176.117 0.003 0.000 1.129 63 I CA 0.894 62.258 61.300 0.107 0.000 1.402 63 I CB -0.322 37.765 38.000 0.146 0.000 1.069 63 I HN 0.119 nan 8.210 nan 0.000 0.424 64 A N 0.467 123.281 122.820 -0.010 0.000 1.908 64 A HA -0.166 4.154 4.320 0.001 0.000 0.218 64 A C 2.427 179.957 177.584 -0.091 0.000 1.181 64 A CA 1.864 53.863 52.037 -0.063 0.000 0.627 64 A CB -0.881 18.101 19.000 -0.031 0.000 0.818 64 A HN 0.259 nan 8.150 nan 0.000 0.445 65 V N 0.390 120.280 119.914 -0.041 0.000 2.358 65 V HA -0.214 3.907 4.120 0.001 0.000 0.246 65 V C 2.194 178.256 176.094 -0.054 0.000 1.047 65 V CA 2.088 64.366 62.300 -0.036 0.000 1.035 65 V CB -0.769 31.055 31.823 0.002 0.000 0.658 65 V HN 0.516 nan 8.190 nan 0.000 0.452 66 D N 0.159 120.541 120.400 -0.030 0.000 2.106 66 D HA -0.244 4.397 4.640 0.001 0.000 0.191 66 D C 2.138 178.366 176.300 -0.121 0.000 0.997 66 D CA 1.819 55.814 54.000 -0.008 0.000 0.834 66 D CB -0.192 40.662 40.800 0.089 0.000 0.956 66 D HN 0.413 nan 8.370 nan 0.000 0.448 67 K N 0.867 121.031 120.400 -0.393 0.000 2.034 67 K HA -0.238 4.082 4.320 0.001 0.000 0.214 67 K C 2.105 178.511 176.600 -0.324 0.000 1.051 67 K CA 1.828 57.620 56.287 -0.824 0.000 0.931 67 K CB -0.182 31.678 32.500 -1.067 0.000 0.715 67 K HN 0.036 nan 8.250 nan 0.000 0.446 68 A N 1.234 123.927 122.820 -0.212 0.000 1.917 68 A HA -0.226 4.094 4.320 0.001 0.000 0.219 68 A C 1.774 179.314 177.584 -0.072 0.000 1.182 68 A CA 2.163 54.132 52.037 -0.113 0.000 0.633 68 A CB -0.731 18.221 19.000 -0.080 0.000 0.819 68 A HN 0.486 nan 8.150 nan 0.000 0.448 69 N N -0.629 118.037 118.700 -0.056 0.000 2.270 69 N HA -0.063 4.677 4.740 0.001 0.000 0.181 69 N C 1.453 176.951 175.510 -0.021 0.000 1.016 69 N CA 1.080 54.113 53.050 -0.028 0.000 0.870 69 N CB -0.423 38.058 38.487 -0.010 0.000 0.979 69 N HN 0.421 nan 8.380 nan 0.000 0.431 70 L N 1.683 122.901 121.223 -0.008 0.000 2.017 70 L HA -0.099 4.242 4.340 0.001 0.000 0.208 70 L C 1.831 178.690 176.870 -0.017 0.000 1.073 70 L CA 1.733 56.587 54.840 0.024 0.000 0.745 70 L CB -0.637 41.493 42.059 0.118 0.000 0.894 70 L HN 0.087 nan 8.230 nan 0.000 0.432 71 E N 0.209 120.391 120.200 -0.030 0.000 2.033 71 E HA -0.263 4.087 4.350 0.001 0.000 0.199 71 E C 2.270 178.823 176.600 -0.078 0.000 1.011 71 E CA 1.752 58.124 56.400 -0.047 0.000 0.815 71 E CB -0.595 29.082 29.700 -0.038 0.000 0.755 71 E HN 0.429 nan 8.360 nan 0.000 0.451 72 I N 1.429 121.963 120.570 -0.060 0.000 2.044 72 I HA -0.309 3.861 4.170 0.001 0.000 0.234 72 I C 2.599 178.664 176.117 -0.085 0.000 1.031 72 I CA 1.416 62.680 61.300 -0.061 0.000 1.305 72 I CB -1.248 36.728 38.000 -0.040 0.000 1.026 72 I HN 0.158 nan 8.210 nan 0.000 0.392 73 M N 0.119 119.679 119.600 -0.067 0.000 2.116 73 M HA -0.243 4.237 4.480 0.001 0.000 0.255 73 M C 2.320 178.550 176.300 -0.117 0.000 1.075 73 M CA 2.029 57.287 55.300 -0.070 0.000 1.087 73 M CB -1.671 30.904 32.600 -0.042 0.000 1.340 73 M HN 0.342 nan 8.290 nan 0.000 0.402 74 T N 0.415 114.879 114.554 -0.151 0.000 2.720 74 T HA -0.167 4.183 4.350 0.001 0.000 0.268 74 T C 1.931 176.332 174.700 -0.498 0.000 1.037 74 T CA 1.466 63.414 62.100 -0.254 0.000 1.144 74 T CB -0.043 68.683 68.868 -0.236 0.000 0.864 74 T HN 0.392 nan 8.240 nan 0.000 0.444 75 K N 0.776 120.889 120.400 -0.478 0.000 1.973 75 K HA -0.082 4.238 4.320 0.001 0.000 0.210 75 K C 2.531 178.993 176.600 -0.230 0.000 1.045 75 K CA 1.391 57.354 56.287 -0.540 0.000 0.937 75 K CB -0.211 32.143 32.500 -0.243 0.000 0.721 75 K HN 0.347 nan 8.250 nan 0.000 0.438 76 R N 1.183 121.610 120.500 -0.121 0.000 2.139 76 R HA -0.125 4.215 4.340 0.001 0.000 0.243 76 R C 1.857 178.135 176.300 -0.037 0.000 1.145 76 R CA 2.096 58.166 56.100 -0.050 0.000 0.976 76 R CB -0.628 29.650 30.300 -0.036 0.000 0.866 76 R HN 0.147 nan 8.270 nan 0.000 0.449 77 S N 0.475 116.135 115.700 -0.067 0.000 2.607 77 S HA -0.065 4.405 4.470 0.001 0.000 0.224 77 S C 0.358 174.960 174.600 0.004 0.000 0.969 77 S CA 0.275 58.456 58.200 -0.033 0.000 0.927 77 S CB -0.467 62.706 63.200 -0.044 0.000 0.772 77 S HN 0.648 nan 8.310 nan 0.000 0.533 78 N N 1.060 119.774 118.700 0.023 0.000 2.708 78 N HA -0.260 4.480 4.740 0.001 0.000 0.255 78 N C -0.816 174.878 175.510 0.306 0.000 1.046 78 N CA 0.816 53.985 53.050 0.197 0.000 0.715 78 N CB -2.579 35.992 38.487 0.141 0.000 0.895 78 N HN 0.566 nan 8.380 nan 0.000 0.545 79 Y N -2.949 117.353 120.300 0.004 0.000 3.515 79 Y HA -0.326 4.224 4.550 0.001 0.000 0.214 79 Y C 1.101 177.000 175.900 -0.000 0.000 1.166 79 Y CA 1.261 59.362 58.100 0.003 0.000 1.435 79 Y CB -2.810 35.649 38.460 -0.000 0.000 1.414 79 Y HN 0.536 nan 8.280 nan 0.000 0.608 80 T N 0.452 115.058 114.554 0.086 0.000 2.851 80 T HA 0.549 4.899 4.350 0.001 0.000 0.298 80 T C -1.378 173.343 174.700 0.035 0.000 0.977 80 T CA -1.283 60.850 62.100 0.056 0.000 1.126 80 T CB 2.092 70.981 68.868 0.035 0.000 0.916 80 T HN 0.207 nan 8.240 nan 0.000 0.529 81 P HA 0.456 nan 4.420 nan 0.000 0.283 81 P C -0.323 176.985 177.300 0.015 0.000 1.271 81 P CA -1.029 62.082 63.100 0.019 0.000 0.841 81 P CB 0.778 32.485 31.700 0.012 0.000 1.122 82 I N 1.574 122.153 120.570 0.014 0.000 2.692 82 I HA 0.059 4.230 4.170 0.001 0.000 0.284 82 I C 0.369 176.503 176.117 0.028 0.000 1.159 82 I CA 0.282 61.596 61.300 0.022 0.000 1.423 82 I CB 0.111 38.127 38.000 0.026 0.000 1.380 82 I HN 0.396 nan 8.210 nan 0.000 0.580 83 T N 4.974 119.549 114.554 0.034 0.000 2.743 83 T HA 0.362 4.713 4.350 0.001 0.000 0.293 83 T C 0.258 175.001 174.700 0.071 0.000 0.945 83 T CA -0.948 61.177 62.100 0.041 0.000 1.030 83 T CB 0.037 68.924 68.868 0.032 0.000 0.912 83 T HN 0.521 nan 8.240 nan 0.000 0.483 84 N N 2.061 120.817 118.700 0.093 0.000 2.353 84 N HA 0.126 4.867 4.740 0.001 0.000 0.248 84 N C -0.776 174.829 175.510 0.159 0.000 1.240 84 N CA 0.113 53.265 53.050 0.169 0.000 0.862 84 N CB 0.764 39.359 38.487 0.180 0.000 1.086 84 N HN 0.523 nan 8.380 nan 0.000 0.453 85 V N 4.808 124.848 119.914 0.211 0.000 2.498 85 V HA 0.221 4.341 4.120 0.001 0.000 0.283 85 V C -2.148 173.961 176.094 0.025 0.000 1.015 85 V CA -1.392 60.969 62.300 0.102 0.000 0.867 85 V CB 2.104 33.958 31.823 0.052 0.000 1.025 85 V HN 0.579 nan 8.190 nan 0.000 0.441 86 P HA 0.171 nan 4.420 nan 0.000 0.265 86 P C -2.512 174.673 177.300 -0.192 0.000 1.193 86 P CA -0.613 62.415 63.100 -0.121 0.000 0.765 86 P CB 0.670 32.365 31.700 -0.009 0.000 0.823 87 P HA 0.263 nan 4.420 nan 0.000 0.289 87 P C -0.633 176.546 177.300 -0.201 0.000 1.299 87 P CA -0.196 62.757 63.100 -0.245 0.000 0.766 87 P CB 1.095 32.435 31.700 -0.599 0.000 1.226 88 E N -0.566 119.509 120.200 -0.207 0.000 2.244 88 E HA 0.369 4.719 4.350 0.001 0.000 0.260 88 E C -0.963 175.510 176.600 -0.213 0.000 0.884 88 E CA -0.800 55.507 56.400 -0.155 0.000 0.777 88 E CB 1.817 31.471 29.700 -0.077 0.000 1.197 88 E HN 0.107 nan 8.360 nan 0.000 0.416 89 V N 1.821 121.622 119.914 -0.188 0.000 2.716 89 V HA 0.557 4.677 4.120 0.001 0.000 0.304 89 V C 0.381 176.439 176.094 -0.061 0.000 1.053 89 V CA -0.556 61.630 62.300 -0.188 0.000 0.984 89 V CB 1.603 33.296 31.823 -0.216 0.000 1.021 89 V HN 0.826 nan 8.190 nan 0.000 0.467 90 T N 0.641 115.201 114.554 0.010 0.000 3.233 90 T HA 0.331 4.681 4.350 0.001 0.000 0.324 90 T C -0.708 174.064 174.700 0.119 0.000 0.992 90 T CA -0.377 61.777 62.100 0.091 0.000 1.414 90 T CB 0.468 69.435 68.868 0.165 0.000 0.935 90 T HN 0.355 nan 8.240 nan 0.000 0.544 91 V N 4.282 124.249 119.914 0.089 0.000 2.814 91 V HA 0.331 4.451 4.120 0.001 0.000 0.307 91 V C 0.182 176.362 176.094 0.144 0.000 1.089 91 V CA 0.389 62.762 62.300 0.122 0.000 1.212 91 V CB 0.753 32.667 31.823 0.150 0.000 0.912 91 V HN 0.801 nan 8.190 nan 0.000 0.497 92 L N 3.519 124.799 121.223 0.096 0.000 2.654 92 L HA 0.687 5.028 4.340 0.001 0.000 0.257 92 L C -0.242 176.597 176.870 -0.052 0.000 1.093 92 L CA -0.085 54.795 54.840 0.067 0.000 0.903 92 L CB 2.330 44.438 42.059 0.081 0.000 1.520 92 L HN 0.709 nan 8.230 nan 0.000 0.402 93 T N -0.840 113.703 114.554 -0.019 0.000 2.916 93 T HA 0.322 4.672 4.350 0.001 0.000 0.292 93 T C 0.517 175.225 174.700 0.013 0.000 1.064 93 T CA -0.257 61.811 62.100 -0.053 0.000 1.011 93 T CB 1.489 70.335 68.868 -0.036 0.000 1.152 93 T HN 0.612 nan 8.240 nan 0.000 0.510 94 N N 0.841 119.552 118.700 0.018 0.000 2.142 94 N HA 0.055 4.795 4.740 0.001 0.000 0.186 94 N C -0.016 175.507 175.510 0.021 0.000 1.023 94 N CA 0.956 54.022 53.050 0.026 0.000 0.852 94 N CB 0.262 38.759 38.487 0.017 0.000 0.998 94 N HN 0.487 nan 8.380 nan 0.000 0.424 95 S N -1.597 114.116 115.700 0.023 0.000 2.552 95 S HA 0.404 4.875 4.470 0.001 0.000 0.272 95 S C -2.945 171.690 174.600 0.059 0.000 1.150 95 S CA -1.345 56.873 58.200 0.031 0.000 0.849 95 S CB 1.151 64.358 63.200 0.011 0.000 1.113 95 S HN -0.167 nan 8.310 nan 0.000 0.458 96 P HA -0.025 nan 4.420 nan 0.000 0.245 96 P C 0.127 177.508 177.300 0.135 0.000 1.123 96 P CA 0.268 63.435 63.100 0.112 0.000 0.853 96 P CB -0.420 31.331 31.700 0.085 0.000 0.786 97 V N 1.817 121.863 119.914 0.218 0.000 2.678 97 V HA -0.055 4.066 4.120 0.001 0.000 0.304 97 V C 0.366 176.601 176.094 0.235 0.000 1.086 97 V CA 0.367 62.817 62.300 0.250 0.000 1.246 97 V CB -0.163 31.990 31.823 0.549 0.000 0.861 97 V HN 0.423 nan 8.190 nan 0.000 0.491 98 E N 5.022 125.271 120.200 0.083 0.000 2.191 98 E HA 0.489 4.839 4.350 0.001 0.000 0.263 98 E C -0.591 175.967 176.600 -0.070 0.000 0.881 98 E CA -0.889 55.536 56.400 0.041 0.000 0.757 98 E CB 2.065 31.771 29.700 0.010 0.000 1.147 98 E HN 0.747 nan 8.360 nan 0.000 0.414 99 L N 3.216 124.348 121.223 -0.152 0.000 2.573 99 L HA -0.085 4.255 4.340 0.001 0.000 0.290 99 L C 0.819 177.600 176.870 -0.148 0.000 1.247 99 L CA 0.381 55.070 54.840 -0.251 0.000 0.876 99 L CB -0.304 41.575 42.059 -0.300 0.000 1.123 99 L HN 0.679 nan 8.230 nan 0.000 0.505 100 R N 0.164 120.578 120.500 -0.143 0.000 3.847 100 R HA -0.183 4.158 4.340 0.001 0.000 0.304 100 R C -0.291 175.947 176.300 -0.102 0.000 1.203 100 R CA 0.881 56.919 56.100 -0.104 0.000 0.835 100 R CB -1.220 29.034 30.300 -0.077 0.000 1.253 100 R HN 0.502 nan 8.270 nan 0.000 0.516 101 E N 0.221 120.345 120.200 -0.127 0.000 2.220 101 E HA 0.279 4.630 4.350 0.001 0.000 0.256 101 E C -2.475 174.015 176.600 -0.183 0.000 0.881 101 E CA -2.530 53.799 56.400 -0.118 0.000 0.766 101 E CB 1.524 31.175 29.700 -0.082 0.000 1.187 101 E HN -0.173 nan 8.360 nan 0.000 0.419 102 P HA -0.059 nan 4.420 nan 0.000 0.271 102 P C -0.140 176.976 177.300 -0.306 0.000 1.197 102 P CA 0.501 63.451 63.100 -0.249 0.000 0.777 102 P CB 0.681 32.285 31.700 -0.159 0.000 0.827 103 N N -0.513 117.923 118.700 -0.439 0.000 3.449 103 N HA 0.535 5.275 4.740 0.001 0.000 0.312 103 N C -2.065 173.333 175.510 -0.185 0.000 1.582 103 N CA -0.283 52.538 53.050 -0.381 0.000 0.850 103 N CB 1.541 39.638 38.487 -0.650 0.000 1.822 103 N HN 0.060 nan 8.380 nan 0.000 0.577 104 V N 1.632 121.611 119.914 0.108 0.000 2.775 104 V HA 0.331 4.452 4.120 0.001 0.000 0.295 104 V C -0.761 175.356 176.094 0.038 0.000 1.226 104 V CA -0.592 61.811 62.300 0.172 0.000 0.934 104 V CB 1.894 33.746 31.823 0.050 0.000 1.056 104 V HN 0.459 nan 8.190 nan 0.000 0.436 105 L N 5.673 126.680 121.223 -0.360 0.000 2.278 105 L HA 0.504 4.845 4.340 0.001 0.000 0.287 105 L C -0.177 176.543 176.870 -0.250 0.000 1.072 105 L CA -0.012 54.480 54.840 -0.579 0.000 0.819 105 L CB 0.884 42.280 42.059 -1.104 0.000 1.176 105 L HN 0.491 nan 8.230 nan 0.000 0.435 106 I N 2.670 123.217 120.570 -0.038 0.000 2.440 106 I HA 0.162 4.332 4.170 0.001 0.000 0.294 106 I C -0.128 176.154 176.117 0.274 0.000 0.995 106 I CA -0.222 61.117 61.300 0.064 0.000 1.306 106 I CB 1.762 39.761 38.000 -0.001 0.000 1.407 106 I HN 0.579 nan 8.210 nan 0.000 0.501 107 c N 7.326 126.122 118.600 0.325 0.000 2.521 107 c HA 0.360 4.931 4.570 0.001 0.000 0.291 107 c C -0.299 173.865 174.090 0.123 0.000 1.074 107 c CA -0.711 55.710 56.329 0.153 0.000 1.495 107 c CB -0.777 41.660 42.510 -0.121 0.000 1.862 107 c HN 0.599 nan 8.230 nan 0.000 0.418 108 F N 7.347 127.274 119.950 -0.037 0.000 2.423 108 F HA 0.573 5.101 4.527 0.001 0.000 0.356 108 F C -0.074 175.595 175.800 -0.219 0.000 1.170 108 F CA -0.899 57.007 58.000 -0.157 0.000 1.163 108 F CB 0.121 39.066 39.000 -0.091 0.000 1.318 108 F HN 0.458 nan 8.300 nan 0.000 0.569 109 I N 5.374 125.514 120.570 -0.717 0.000 2.441 109 I HA 0.279 4.450 4.170 0.001 0.000 0.287 109 I C -0.033 175.561 176.117 -0.873 0.000 1.049 109 I CA 0.211 61.059 61.300 -0.753 0.000 1.381 109 I CB 0.732 38.263 38.000 -0.782 0.000 1.409 109 I HN 0.462 nan 8.210 nan 0.000 0.523 110 D N 3.821 123.858 120.400 -0.605 0.000 2.596 110 D HA 0.362 5.003 4.640 0.001 0.000 0.262 110 D C -0.834 175.506 176.300 0.067 0.000 1.210 110 D CA -0.732 53.082 54.000 -0.311 0.000 0.873 110 D CB 1.343 41.785 40.800 -0.596 0.000 1.408 110 D HN 0.389 nan 8.370 nan 0.000 0.441 111 K N 0.427 120.871 120.400 0.073 0.000 3.156 111 K HA -0.195 4.126 4.320 0.001 0.000 0.266 111 K C -0.779 175.874 176.600 0.089 0.000 0.966 111 K CA 0.744 57.053 56.287 0.037 0.000 0.719 111 K CB -1.837 30.665 32.500 0.003 0.000 1.333 111 K HN 0.338 nan 8.250 nan 0.000 0.468 112 F N -2.486 117.392 119.950 -0.121 0.000 2.588 112 F HA 0.819 5.346 4.527 0.001 0.000 0.314 112 F C -0.262 175.527 175.800 -0.018 0.000 1.069 112 F CA -1.113 56.779 58.000 -0.181 0.000 0.931 112 F CB 2.337 41.092 39.000 -0.408 0.000 1.260 112 F HN -0.127 nan 8.300 nan 0.000 0.465 113 T N 2.301 116.821 114.554 -0.056 0.000 2.886 113 T HA 0.512 4.862 4.350 0.001 0.000 0.330 113 T C -3.193 171.600 174.700 0.156 0.000 1.488 113 T CA -1.279 60.793 62.100 -0.047 0.000 1.054 113 T CB 1.997 70.892 68.868 0.045 0.000 1.348 113 T HN 0.663 nan 8.240 nan 0.000 0.489 114 P HA 0.310 nan 4.420 nan 0.000 0.274 114 P C -2.667 174.296 177.300 -0.561 0.000 1.260 114 P CA -1.272 61.702 63.100 -0.210 0.000 0.793 114 P CB -0.432 31.224 31.700 -0.072 0.000 1.048 115 P HA 0.152 nan 4.420 nan 0.000 0.244 115 P C -0.831 175.782 177.300 -1.146 0.000 1.769 115 P CA 0.073 62.104 63.100 -1.781 0.000 1.102 115 P CB -0.151 29.857 31.700 -2.820 0.000 1.937 116 V N 3.510 123.067 119.914 -0.595 0.000 2.663 116 V HA 0.220 4.340 4.120 0.001 0.000 0.286 116 V C -0.675 175.204 176.094 -0.357 0.000 1.085 116 V CA -0.605 61.440 62.300 -0.425 0.000 0.916 116 V CB 2.525 33.903 31.823 -0.741 0.000 1.039 116 V HN 0.181 nan 8.190 nan 0.000 0.453 117 V N 5.699 125.574 119.914 -0.064 0.000 2.777 117 V HA 0.617 4.737 4.120 0.001 0.000 0.306 117 V C -1.079 174.946 176.094 -0.115 0.000 1.112 117 V CA -0.476 61.751 62.300 -0.122 0.000 0.917 117 V CB 2.587 34.361 31.823 -0.081 0.000 1.018 117 V HN 0.831 nan 8.190 nan 0.000 0.426 118 N N 4.102 122.691 118.700 -0.185 0.000 2.456 118 N HA 0.670 5.411 4.740 0.001 0.000 0.288 118 N C -0.915 174.464 175.510 -0.218 0.000 1.059 118 N CA -0.137 52.828 53.050 -0.141 0.000 0.946 118 N CB 2.062 40.479 38.487 -0.117 0.000 1.150 118 N HN 0.477 nan 8.380 nan 0.000 0.479 119 V N 1.108 120.886 119.914 -0.227 0.000 2.789 119 V HA 0.617 4.737 4.120 0.001 0.000 0.311 119 V C -0.317 175.613 176.094 -0.274 0.000 1.073 119 V CA -0.640 61.402 62.300 -0.431 0.000 0.921 119 V CB 2.163 33.386 31.823 -1.000 0.000 1.009 119 V HN 0.694 nan 8.190 nan 0.000 0.426 120 T N 1.495 115.846 114.554 -0.337 0.000 2.993 120 T HA 0.450 4.801 4.350 0.001 0.000 0.312 120 T C -1.407 173.152 174.700 -0.235 0.000 1.115 120 T CA -0.482 61.522 62.100 -0.160 0.000 1.027 120 T CB 1.296 70.123 68.868 -0.068 0.000 1.116 120 T HN 0.549 nan 8.240 nan 0.000 0.464 121 W N 2.691 123.998 121.300 0.011 0.000 2.335 121 W HA 0.626 5.287 4.660 0.001 0.000 0.307 121 W C -0.428 176.110 176.519 0.032 0.000 1.117 121 W CA -0.854 56.506 57.345 0.026 0.000 1.228 121 W CB 0.769 30.259 29.460 0.050 0.000 1.240 121 W HN 0.332 nan 8.180 nan 0.000 0.468 122 L N 4.617 125.995 121.223 0.259 0.000 2.287 122 L HA 0.523 4.864 4.340 0.001 0.000 0.287 122 L C 0.329 177.267 176.870 0.113 0.000 1.022 122 L CA -1.012 53.918 54.840 0.150 0.000 0.814 122 L CB 1.421 43.531 42.059 0.085 0.000 1.217 122 L HN 0.364 nan 8.230 nan 0.000 0.420 123 R N 5.150 125.651 120.500 0.000 0.000 2.287 123 R HA 0.243 4.584 4.340 0.001 0.000 0.316 123 R C -0.537 175.670 176.300 -0.155 0.000 1.050 123 R CA -0.300 55.651 56.100 -0.249 0.000 0.983 123 R CB 0.260 30.403 30.300 -0.262 0.000 1.140 123 R HN 0.764 nan 8.270 nan 0.000 0.528 124 N N 3.239 121.869 118.700 -0.117 0.000 2.783 124 N HA -0.184 4.556 4.740 0.001 0.000 0.247 124 N C 0.605 176.116 175.510 0.002 0.000 1.089 124 N CA 1.306 54.337 53.050 -0.031 0.000 0.690 124 N CB -1.213 37.246 38.487 -0.047 0.000 0.991 124 N HN 1.047 nan 8.380 nan 0.000 0.552 125 G N -1.008 107.806 108.800 0.024 0.000 2.417 125 G HA2 -0.378 3.582 3.960 0.001 0.000 0.233 125 G HA3 -0.378 3.582 3.960 0.001 0.000 0.233 125 G C 0.149 175.064 174.900 0.025 0.000 1.103 125 G CA 0.878 45.994 45.100 0.027 0.000 0.647 125 G HN 0.515 nan 8.290 nan 0.000 0.512 126 K N 1.794 122.205 120.400 0.018 0.000 2.202 126 K HA 0.475 4.796 4.320 0.001 0.000 0.264 126 K C -2.383 174.247 176.600 0.049 0.000 1.010 126 K CA -1.528 54.775 56.287 0.027 0.000 0.940 126 K CB 0.743 33.254 32.500 0.018 0.000 0.983 126 K HN 0.149 nan 8.250 nan 0.000 0.475 127 P HA 0.139 nan 4.420 nan 0.000 0.274 127 P C -1.005 176.355 177.300 0.100 0.000 1.256 127 P CA -0.431 62.720 63.100 0.085 0.000 0.795 127 P CB 0.749 32.489 31.700 0.067 0.000 1.038 128 V N -0.431 119.565 119.914 0.137 0.000 3.188 128 V HA 0.513 4.633 4.120 0.001 0.000 0.305 128 V C -0.030 176.135 176.094 0.119 0.000 1.232 128 V CA -0.559 61.817 62.300 0.125 0.000 1.043 128 V CB 2.155 34.065 31.823 0.146 0.000 1.068 128 V HN 0.491 nan 8.190 nan 0.000 0.439 129 T N -0.282 114.321 114.554 0.081 0.000 3.641 129 T HA 0.063 4.413 4.350 0.001 0.000 0.313 129 T C 0.406 175.128 174.700 0.038 0.000 0.952 129 T CA 0.387 62.526 62.100 0.065 0.000 1.004 129 T CB -0.028 68.875 68.868 0.058 0.000 1.209 129 T HN 0.937 nan 8.240 nan 0.000 0.493 130 T N 0.720 115.290 114.554 0.026 0.000 4.475 130 T HA 0.457 4.808 4.350 0.001 0.000 0.254 130 T C 1.359 176.047 174.700 -0.019 0.000 1.160 130 T CA 0.233 62.340 62.100 0.011 0.000 1.091 130 T CB -0.804 68.079 68.868 0.026 0.000 1.377 130 T HN 0.611 nan 8.240 nan 0.000 1.057 131 G N 1.149 109.943 108.800 -0.011 0.000 2.324 131 G HA2 -0.124 3.837 3.960 0.001 0.000 0.292 131 G HA3 -0.124 3.837 3.960 0.001 0.000 0.292 131 G C -0.052 174.824 174.900 -0.039 0.000 1.079 131 G CA -0.175 44.910 45.100 -0.025 0.000 1.026 131 G HN 1.804 nan 8.290 nan 0.000 0.506 132 V N -1.355 118.552 119.914 -0.013 0.000 2.394 132 V HA 0.961 5.081 4.120 0.001 0.000 0.282 132 V C 0.232 176.356 176.094 0.050 0.000 1.031 132 V CA 0.100 62.404 62.300 0.008 0.000 0.881 132 V CB 1.541 33.399 31.823 0.058 0.000 0.982 132 V HN 1.485 nan 8.190 nan 0.000 0.451 133 S N 3.417 119.154 115.700 0.062 0.000 2.661 133 S HA 0.865 5.335 4.470 0.001 0.000 0.285 133 S C -0.689 173.936 174.600 0.041 0.000 1.138 133 S CA -0.595 57.628 58.200 0.037 0.000 0.855 133 S CB 2.256 65.456 63.200 0.001 0.000 1.136 133 S HN 1.121 nan 8.310 nan 0.000 0.484 134 E N -0.350 119.820 120.200 -0.050 0.000 2.442 134 E HA 0.726 5.076 4.350 0.001 0.000 0.261 134 E C -1.341 175.247 176.600 -0.020 0.000 0.935 134 E CA -1.173 55.128 56.400 -0.165 0.000 0.856 134 E CB 1.353 30.681 29.700 -0.621 0.000 1.571 134 E HN 0.742 nan 8.360 nan 0.000 0.431 135 T N -1.566 112.978 114.554 -0.017 0.000 2.861 135 T HA 0.490 4.841 4.350 0.001 0.000 0.287 135 T C 0.521 175.141 174.700 -0.133 0.000 1.003 135 T CA -0.534 61.590 62.100 0.040 0.000 0.977 135 T CB 1.254 70.294 68.868 0.287 0.000 0.996 135 T HN 0.742 nan 8.240 nan 0.000 0.448 136 V N 0.760 120.541 119.914 -0.222 0.000 3.672 136 V HA 0.370 4.491 4.120 0.001 0.000 0.301 136 V C 0.098 176.075 176.094 -0.195 0.000 1.123 136 V CA -0.601 61.505 62.300 -0.323 0.000 1.210 136 V CB -0.582 31.056 31.823 -0.308 0.000 1.089 136 V HN 0.747 nan 8.190 nan 0.000 0.491 137 F N 2.291 122.354 119.950 0.189 0.000 2.494 137 F HA 0.417 4.945 4.527 0.001 0.000 0.369 137 F C 0.635 176.616 175.800 0.303 0.000 1.098 137 F CA -0.055 58.106 58.000 0.269 0.000 1.154 137 F CB -0.315 38.826 39.000 0.236 0.000 1.103 137 F HN 0.321 nan 8.300 nan 0.000 0.549 138 L N 6.349 127.782 121.223 0.350 0.000 2.395 138 L HA 0.357 4.698 4.340 0.001 0.000 0.269 138 L C -1.939 174.994 176.870 0.105 0.000 1.133 138 L CA -2.015 52.959 54.840 0.224 0.000 0.812 138 L CB 0.828 43.017 42.059 0.216 0.000 1.125 138 L HN 0.332 nan 8.230 nan 0.000 0.452 139 P HA 0.381 nan 4.420 nan 0.000 0.279 139 P C -1.237 175.992 177.300 -0.118 0.000 1.252 139 P CA -0.609 62.393 63.100 -0.163 0.000 0.811 139 P CB 1.455 33.070 31.700 -0.141 0.000 1.035 140 R N 0.367 120.755 120.500 -0.186 0.000 2.888 140 R HA 0.291 4.631 4.340 0.001 0.000 0.264 140 R C 1.024 177.227 176.300 -0.162 0.000 1.045 140 R CA -0.731 55.288 56.100 -0.135 0.000 0.962 140 R CB 0.773 30.986 30.300 -0.145 0.000 1.210 140 R HN 0.314 nan 8.270 nan 0.000 0.479 141 E N 1.162 121.267 120.200 -0.158 0.000 2.338 141 E HA -0.132 4.219 4.350 0.001 0.000 0.197 141 E C 0.263 176.587 176.600 -0.460 0.000 1.007 141 E CA 1.352 57.622 56.400 -0.216 0.000 0.849 141 E CB -0.002 29.611 29.700 -0.145 0.000 0.774 141 E HN 0.589 nan 8.360 nan 0.000 0.506 142 D N -2.627 117.523 120.400 -0.417 0.000 2.340 142 D HA 0.003 4.644 4.640 0.001 0.000 0.217 142 D C -0.154 175.835 176.300 -0.519 0.000 1.081 142 D CA -0.052 53.649 54.000 -0.498 0.000 0.842 142 D CB -0.373 40.279 40.800 -0.247 0.000 0.934 142 D HN 0.212 nan 8.370 nan 0.000 0.511 143 H N -1.927 117.010 119.070 -0.221 0.000 3.237 143 H HA -0.154 4.403 4.556 0.001 0.000 0.231 143 H C 0.099 175.144 175.328 -0.470 0.000 1.148 143 H CA 0.334 56.184 56.048 -0.330 0.000 1.155 143 H CB -1.824 27.805 29.762 -0.221 0.000 1.210 143 H HN 0.249 nan 8.280 nan 0.000 0.317 144 L N -0.419 120.615 121.223 -0.316 0.000 2.855 144 L HA 0.523 4.864 4.340 0.001 0.000 0.204 144 L C 0.486 177.004 176.870 -0.586 0.000 1.206 144 L CA -0.421 54.251 54.840 -0.281 0.000 0.942 144 L CB 0.288 42.254 42.059 -0.154 0.000 1.832 144 L HN -0.031 nan 8.230 nan 0.000 0.522 145 F N -1.120 118.504 119.950 -0.544 0.000 2.603 145 F HA 0.568 5.095 4.527 0.001 0.000 0.317 145 F C -0.246 175.293 175.800 -0.436 0.000 1.066 145 F CA -0.784 56.879 58.000 -0.562 0.000 0.941 145 F CB 1.829 40.342 39.000 -0.812 0.000 1.291 145 F HN 0.194 nan 8.300 nan 0.000 0.472 146 R N 2.624 123.162 120.500 0.064 0.000 2.476 146 R HA 0.535 4.876 4.340 0.001 0.000 0.305 146 R C -1.502 174.856 176.300 0.096 0.000 0.965 146 R CA -0.613 55.522 56.100 0.057 0.000 0.867 146 R CB 1.664 31.990 30.300 0.043 0.000 1.176 146 R HN 0.811 nan 8.270 nan 0.000 0.447 147 K N 3.654 124.043 120.400 -0.018 0.000 2.352 147 K HA 0.514 4.834 4.320 0.001 0.000 0.240 147 K C -1.453 174.969 176.600 -0.298 0.000 1.017 147 K CA -0.614 55.656 56.287 -0.028 0.000 0.851 147 K CB 1.220 33.825 32.500 0.174 0.000 1.261 147 K HN 0.417 nan 8.250 nan 0.000 0.451 148 F N -0.167 119.864 119.950 0.135 0.000 2.620 148 F HA 0.419 4.947 4.527 0.001 0.000 0.320 148 F C -0.815 175.062 175.800 0.128 0.000 1.069 148 F CA -0.690 57.373 58.000 0.105 0.000 0.953 148 F CB 2.167 41.208 39.000 0.068 0.000 1.322 148 F HN 0.544 nan 8.300 nan 0.000 0.479 149 H N 0.174 119.337 119.070 0.155 0.000 3.099 149 H HA 0.424 4.980 4.556 0.001 0.000 0.342 149 H C -1.749 173.711 175.328 0.221 0.000 1.054 149 H CA -0.849 55.366 56.048 0.278 0.000 1.328 149 H CB 1.303 31.270 29.762 0.341 0.000 1.876 149 H HN 0.351 nan 8.280 nan 0.000 0.495 150 Y N 2.217 122.676 120.300 0.266 0.000 2.485 150 Y HA 0.548 5.099 4.550 0.001 0.000 0.345 150 Y C -0.892 174.832 175.900 -0.294 0.000 0.998 150 Y CA -1.209 56.896 58.100 0.008 0.000 1.059 150 Y CB 1.903 40.336 38.460 -0.045 0.000 1.234 150 Y HN 0.454 nan 8.280 nan 0.000 0.461 151 L N 5.886 126.818 121.223 -0.484 0.000 2.441 151 L HA 0.707 5.047 4.340 0.001 0.000 0.270 151 L C -3.085 173.542 176.870 -0.405 0.000 0.973 151 L CA -2.356 52.052 54.840 -0.720 0.000 0.842 151 L CB 2.024 43.106 42.059 -1.629 0.000 1.239 151 L HN 0.274 nan 8.230 nan 0.000 0.406 152 P HA 0.510 nan 4.420 nan 0.000 0.276 152 P C -1.416 175.964 177.300 0.134 0.000 1.244 152 P CA -0.059 63.039 63.100 -0.003 0.000 0.801 152 P CB 1.167 32.844 31.700 -0.037 0.000 1.006 153 F N -0.279 119.533 119.950 -0.230 0.000 2.725 153 F HA 0.423 4.950 4.527 0.001 0.000 0.311 153 F C -2.526 173.189 175.800 -0.141 0.000 1.121 153 F CA -1.805 56.080 58.000 -0.191 0.000 0.978 153 F CB 0.048 38.823 39.000 -0.375 0.000 1.274 153 F HN 0.103 nan 8.300 nan 0.000 0.440 154 L N 5.379 126.487 121.223 -0.192 0.000 2.255 154 L HA 0.714 5.054 4.340 0.001 0.000 0.289 154 L C -2.328 174.416 176.870 -0.211 0.000 1.046 154 L CA -2.070 52.614 54.840 -0.260 0.000 0.816 154 L CB 0.212 42.210 42.059 -0.102 0.000 1.197 154 L HN 0.512 nan 8.230 nan 0.000 0.427 155 P HA 0.149 nan 4.420 nan 0.000 0.274 155 P C -0.588 176.718 177.300 0.010 0.000 1.224 155 P CA 0.160 63.188 63.100 -0.120 0.000 0.803 155 P CB 0.504 32.100 31.700 -0.173 0.000 0.876 156 S N -2.214 113.528 115.700 0.071 0.000 2.654 156 S HA 0.384 4.854 4.470 0.001 0.000 0.267 156 S C -0.121 174.500 174.600 0.034 0.000 1.151 156 S CA 0.029 58.246 58.200 0.027 0.000 0.873 156 S CB 0.486 63.763 63.200 0.128 0.000 1.181 156 S HN 0.544 nan 8.310 nan 0.000 0.489 157 T N -0.961 113.622 114.554 0.048 0.000 3.009 157 T HA 0.268 4.619 4.350 0.001 0.000 0.267 157 T C 0.385 175.145 174.700 0.101 0.000 0.942 157 T CA -0.223 61.935 62.100 0.096 0.000 0.883 157 T CB 0.109 69.016 68.868 0.065 0.000 1.192 157 T HN 0.348 nan 8.240 nan 0.000 0.524 158 E N 1.891 122.144 120.200 0.088 0.000 2.494 158 E HA 0.192 4.543 4.350 0.001 0.000 0.193 158 E C -0.394 176.262 176.600 0.093 0.000 1.074 158 E CA 0.377 56.823 56.400 0.077 0.000 0.867 158 E CB 0.137 29.872 29.700 0.058 0.000 0.924 158 E HN 0.595 nan 8.360 nan 0.000 0.502 159 D N -0.399 120.090 120.400 0.149 0.000 2.661 159 D HA 0.285 4.925 4.640 0.001 0.000 0.228 159 D C -0.711 175.708 176.300 0.200 0.000 1.210 159 D CA -0.595 53.484 54.000 0.133 0.000 0.826 159 D CB 2.873 43.789 40.800 0.195 0.000 1.542 159 D HN -0.184 nan 8.370 nan 0.000 0.447 160 V N -0.958 118.998 119.914 0.069 0.000 2.623 160 V HA 0.624 4.745 4.120 0.001 0.000 0.304 160 V C -1.402 174.681 176.094 -0.019 0.000 1.054 160 V CA -0.707 61.694 62.300 0.168 0.000 0.882 160 V CB 0.911 32.950 31.823 0.360 0.000 1.002 160 V HN 0.407 nan 8.190 nan 0.000 0.424 161 Y N 1.483 121.776 120.300 -0.012 0.000 2.568 161 Y HA 0.833 5.384 4.550 0.001 0.000 0.327 161 Y C 0.219 176.095 175.900 -0.041 0.000 1.163 161 Y CA -0.795 57.333 58.100 0.047 0.000 1.219 161 Y CB 1.759 40.274 38.460 0.092 0.000 1.308 161 Y HN 0.714 nan 8.280 nan 0.000 0.503 162 D N -0.135 120.433 120.400 0.280 0.000 2.927 162 D HA 0.142 4.782 4.640 0.001 0.000 0.219 162 D C -1.685 174.603 176.300 -0.019 0.000 1.248 162 D CA -0.356 53.736 54.000 0.153 0.000 0.861 162 D CB 2.512 43.407 40.800 0.159 0.000 1.677 162 D HN 0.537 nan 8.370 nan 0.000 0.511 163 c N 2.637 121.099 118.600 -0.230 0.000 2.246 163 c HA 0.479 5.050 4.570 0.001 0.000 0.329 163 c C 0.312 174.141 174.090 -0.435 0.000 1.221 163 c CA -0.473 55.462 56.329 -0.656 0.000 1.697 163 c CB -0.667 41.385 42.510 -0.764 0.000 2.312 163 c HN 0.508 nan 8.230 nan 0.000 0.509 164 R N 4.542 124.776 120.500 -0.444 0.000 2.196 164 R HA 0.593 4.934 4.340 0.001 0.000 0.340 164 R C -1.256 174.838 176.300 -0.344 0.000 1.043 164 R CA -0.029 55.895 56.100 -0.294 0.000 0.883 164 R CB 0.511 30.691 30.300 -0.199 0.000 1.078 164 R HN 0.602 nan 8.270 nan 0.000 0.462 165 V N 5.207 124.946 119.914 -0.292 0.000 2.349 165 V HA 0.299 4.420 4.120 0.001 0.000 0.284 165 V C -0.440 175.526 176.094 -0.212 0.000 1.014 165 V CA -0.705 61.411 62.300 -0.306 0.000 0.826 165 V CB 1.428 33.038 31.823 -0.355 0.000 1.009 165 V HN 0.793 nan 8.190 nan 0.000 0.431 166 E N 4.492 124.578 120.200 -0.191 0.000 2.134 166 E HA 0.480 4.831 4.350 0.001 0.000 0.278 166 E C -0.805 175.700 176.600 -0.160 0.000 0.959 166 E CA -0.410 55.908 56.400 -0.137 0.000 0.783 166 E CB 1.775 31.407 29.700 -0.114 0.000 1.095 166 E HN 0.709 nan 8.360 nan 0.000 0.399 167 H N 2.587 121.524 119.070 -0.221 0.000 2.949 167 H HA 0.172 4.728 4.556 0.001 0.000 0.356 167 H C -0.431 174.825 175.328 -0.120 0.000 1.212 167 H CA -0.733 55.144 56.048 -0.285 0.000 1.136 167 H CB 1.147 30.776 29.762 -0.222 0.000 1.869 167 H HN 0.640 nan 8.280 nan 0.000 0.556 168 W N 1.441 122.283 121.300 -0.764 0.000 3.256 168 W HA 0.183 4.843 4.660 0.001 0.000 0.269 168 W C 1.423 177.904 176.519 -0.064 0.000 1.310 168 W CA 0.691 57.833 57.345 -0.338 0.000 1.673 168 W CB -0.468 28.780 29.460 -0.354 0.000 1.115 168 W HN 0.724 nan 8.180 nan 0.000 0.686 169 G N -0.346 108.723 108.800 0.448 0.000 2.833 169 G HA2 0.139 4.100 3.960 0.001 0.000 0.210 169 G HA3 0.139 4.100 3.960 0.001 0.000 0.210 169 G C 0.266 175.284 174.900 0.197 0.000 1.139 169 G CA 0.019 45.321 45.100 0.337 0.000 0.771 169 G HN -0.174 nan 8.290 nan 0.000 0.535 170 L N 1.487 122.825 121.223 0.192 0.000 2.371 170 L HA 0.362 4.703 4.340 0.001 0.000 0.272 170 L C 0.472 177.385 176.870 0.070 0.000 1.124 170 L CA -0.306 54.587 54.840 0.090 0.000 0.816 170 L CB 1.571 43.663 42.059 0.056 0.000 1.129 170 L HN 0.079 nan 8.230 nan 0.000 0.448 171 D N 0.449 120.873 120.400 0.041 0.000 2.348 171 D HA 0.046 4.686 4.640 0.001 0.000 0.211 171 D C -0.269 176.044 176.300 0.021 0.000 0.998 171 D CA 0.451 54.470 54.000 0.031 0.000 0.873 171 D CB 0.325 41.137 40.800 0.019 0.000 0.925 171 D HN 0.558 nan 8.370 nan 0.000 0.524 172 E N -0.250 119.959 120.200 0.015 0.000 2.380 172 E HA 0.308 4.658 4.350 0.001 0.000 0.281 172 E C -3.027 173.567 176.600 -0.009 0.000 0.999 172 E CA -1.929 54.473 56.400 0.003 0.000 0.800 172 E CB 0.447 30.146 29.700 -0.003 0.000 1.228 172 E HN -0.252 nan 8.360 nan 0.000 0.436 173 P HA -0.076 nan 4.420 nan 0.000 0.272 173 P C -0.731 176.535 177.300 -0.056 0.000 1.210 173 P CA -0.278 62.796 63.100 -0.044 0.000 0.789 173 P CB 0.301 31.974 31.700 -0.045 0.000 0.849 174 L N 2.763 123.933 121.223 -0.088 0.000 2.298 174 L HA 0.409 4.749 4.340 0.001 0.000 0.284 174 L C -1.189 175.615 176.870 -0.109 0.000 1.013 174 L CA -0.314 54.469 54.840 -0.095 0.000 0.824 174 L CB 0.292 42.279 42.059 -0.120 0.000 1.221 174 L HN 0.201 nan 8.230 nan 0.000 0.418 175 L N 5.302 126.482 121.223 -0.072 0.000 2.322 175 L HA 0.600 4.940 4.340 0.001 0.000 0.279 175 L C 0.021 176.872 176.870 -0.032 0.000 1.036 175 L CA -0.635 54.172 54.840 -0.055 0.000 0.807 175 L CB 1.303 43.351 42.059 -0.019 0.000 1.226 175 L HN 0.459 nan 8.230 nan 0.000 0.433 176 K N 2.181 122.568 120.400 -0.022 0.000 2.613 176 K HA 0.301 4.621 4.320 0.001 0.000 0.248 176 K C -1.446 175.223 176.600 0.116 0.000 0.959 176 K CA -0.736 55.567 56.287 0.026 0.000 0.855 176 K CB 1.554 34.033 32.500 -0.035 0.000 1.143 176 K HN 0.521 nan 8.250 nan 0.000 0.437 177 H N 1.161 120.276 119.070 0.075 0.000 2.481 177 H HA 0.457 5.013 4.556 0.001 0.000 0.339 177 H C -1.280 174.179 175.328 0.218 0.000 1.131 177 H CA 0.036 56.164 56.048 0.134 0.000 1.301 177 H CB 0.895 30.701 29.762 0.073 0.000 1.476 177 H HN 0.606 nan 8.280 nan 0.000 0.529 178 W N 5.195 126.286 121.300 -0.347 0.000 3.097 178 W HA 0.355 5.016 4.660 0.001 0.000 0.335 178 W C -1.735 174.681 176.519 -0.172 0.000 1.114 178 W CA -0.578 56.691 57.345 -0.127 0.000 1.231 178 W CB 1.171 30.606 29.460 -0.043 0.000 1.388 178 W HN 0.747 nan 8.180 nan 0.000 0.485 179 E N 5.487 125.049 120.200 -1.063 0.000 2.335 179 E HA 0.272 4.623 4.350 0.001 0.000 0.280 179 E C -1.785 174.212 176.600 -1.006 0.000 0.918 179 E CA -1.058 54.854 56.400 -0.814 0.000 0.765 179 E CB 1.579 31.205 29.700 -0.124 0.000 1.218 179 E HN 0.359 nan 8.360 nan 0.000 0.425 180 F N 2.461 121.905 119.950 -0.843 0.000 2.578 180 F HA 0.194 4.721 4.527 0.001 0.000 0.381 180 F C -0.182 175.498 175.800 -0.200 0.000 1.069 180 F CA 0.419 58.185 58.000 -0.391 0.000 1.231 180 F CB 0.674 39.652 39.000 -0.037 0.000 1.086 180 F HN 0.621 nan 8.300 nan 0.000 0.564 181 D N 4.770 124.640 120.400 -0.883 0.000 2.168 181 D HA 0.658 5.299 4.640 0.001 0.000 0.246 181 D C -0.930 174.930 176.300 -0.734 0.000 1.050 181 D CA -0.245 53.406 54.000 -0.580 0.000 0.857 181 D CB 1.313 41.887 40.800 -0.377 0.000 1.169 181 D HN 0.793 nan 8.370 nan 0.000 0.453 182 A N 0.000 122.673 122.820 -0.244 0.000 2.254 182 A HA 0.000 4.320 4.320 0.001 0.000 0.244 182 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 182 A CB 0.000 19.152 19.000 0.254 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486