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 2fse_1_C DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVAPEVTVLS RSPVNLGEPN DATA SEQUENCE ILIcFIDKFS PPVVNVTWLR NGRPVTEGVS ETVFLPRDDH LFRKFHYLTF DATA SEQUENCE LPSTDDFYDc EVDHWGLEEP LRKHWEF 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 0.000 176.394 176.600 -0.344 0.000 1.382 4 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 4 E CB 0.000 29.724 29.700 0.040 0.000 0.812 5 H N -0.488 118.544 119.070 -0.062 0.000 3.046 5 H HA 0.531 5.087 4.556 0.000 0.000 0.361 5 H C -1.348 173.914 175.328 -0.109 0.000 1.235 5 H CA -0.402 55.566 56.048 -0.133 0.000 1.146 5 H CB 2.205 31.946 29.762 -0.035 0.000 1.859 5 H HN -0.059 nan 8.280 nan 0.000 0.548 6 V N 3.205 123.082 119.914 -0.062 0.000 2.888 6 V HA 0.450 4.570 4.120 0.000 0.000 0.309 6 V C -0.366 175.730 176.094 0.005 0.000 1.114 6 V CA -0.642 61.640 62.300 -0.031 0.000 0.940 6 V CB 2.740 34.518 31.823 -0.075 0.000 1.021 6 V HN 0.507 nan 8.190 nan 0.000 0.426 7 I N 4.818 125.428 120.570 0.066 0.000 2.478 7 I HA 0.560 4.731 4.170 0.000 0.000 0.287 7 I C -1.049 175.041 176.117 -0.045 0.000 1.042 7 I CA -0.310 61.054 61.300 0.107 0.000 1.067 7 I CB 1.894 40.021 38.000 0.212 0.000 1.233 7 I HN 0.408 nan 8.210 nan 0.000 0.431 8 I N 5.277 125.766 120.570 -0.134 0.000 2.509 8 I HA 0.335 4.505 4.170 0.000 0.000 0.293 8 I C -0.279 175.537 176.117 -0.502 0.000 1.020 8 I CA -0.611 60.540 61.300 -0.249 0.000 1.088 8 I CB 2.069 39.960 38.000 -0.182 0.000 1.267 8 I HN 0.576 nan 8.210 nan 0.000 0.430 9 Q N 5.363 124.791 119.800 -0.620 0.000 2.465 9 Q HA 0.630 4.971 4.340 0.000 0.000 0.237 9 Q C -1.030 174.623 176.000 -0.579 0.000 1.051 9 Q CA -0.554 54.692 55.803 -0.928 0.000 0.874 9 Q CB 1.284 29.453 28.738 -0.948 0.000 1.207 9 Q HN 0.835 nan 8.270 nan 0.000 0.508 10 A N 4.262 126.783 122.820 -0.499 0.000 2.295 10 A HA 0.720 5.040 4.320 0.000 0.000 0.318 10 A C -0.848 176.559 177.584 -0.296 0.000 1.134 10 A CA -0.414 51.448 52.037 -0.291 0.000 0.827 10 A CB 0.803 19.706 19.000 -0.162 0.000 1.136 10 A HN 0.863 nan 8.150 nan 0.000 0.493 11 E N -0.295 119.838 120.200 -0.110 0.000 2.401 11 E HA 0.661 5.012 4.350 0.000 0.000 0.280 11 E C -1.303 175.374 176.600 0.128 0.000 1.039 11 E CA -0.740 55.611 56.400 -0.082 0.000 0.814 11 E CB 1.419 31.041 29.700 -0.130 0.000 1.275 11 E HN 1.090 nan 8.360 nan 0.000 0.448 12 F N -0.966 119.062 119.950 0.131 0.000 2.719 12 F HA 0.707 5.234 4.527 0.000 0.000 0.309 12 F C -2.255 173.667 175.800 0.203 0.000 1.138 12 F CA -1.130 56.958 58.000 0.146 0.000 0.943 12 F CB 1.140 40.232 39.000 0.153 0.000 1.304 12 F HN 0.553 nan 8.300 nan 0.000 0.445 13 Y N 2.229 122.710 120.300 0.302 0.000 2.477 13 Y HA 0.783 5.333 4.550 0.000 0.000 0.347 13 Y C -1.978 174.065 175.900 0.238 0.000 0.981 13 Y CA -1.456 56.759 58.100 0.193 0.000 1.033 13 Y CB 2.125 40.637 38.460 0.087 0.000 1.245 13 Y HN 0.921 nan 8.280 nan 0.000 0.455 14 L N 6.518 127.616 121.223 -0.208 0.000 2.376 14 L HA 0.549 4.890 4.340 0.000 0.000 0.275 14 L C -1.531 175.203 176.870 -0.226 0.000 0.987 14 L CA -0.369 54.395 54.840 -0.126 0.000 0.828 14 L CB 1.214 43.214 42.059 -0.099 0.000 1.249 14 L HN 0.649 nan 8.230 nan 0.000 0.409 15 N N 5.203 123.861 118.700 -0.070 0.000 2.492 15 N HA 0.470 5.210 4.740 0.000 0.000 0.289 15 N C -2.036 173.447 175.510 -0.044 0.000 1.133 15 N CA -1.214 51.818 53.050 -0.031 0.000 0.961 15 N CB 1.625 40.140 38.487 0.048 0.000 1.186 15 N HN 0.450 nan 8.380 nan 0.000 0.493 16 P HA 0.107 nan 4.420 nan 0.000 0.240 16 P C 0.009 177.299 177.300 -0.016 0.000 1.190 16 P CA 0.512 63.607 63.100 -0.009 0.000 0.781 16 P CB 0.420 32.116 31.700 -0.005 0.000 0.931 17 D N 0.620 121.002 120.400 -0.029 0.000 2.172 17 D HA -0.207 4.433 4.640 0.000 0.000 0.196 17 D C 0.539 176.788 176.300 -0.084 0.000 0.999 17 D CA 1.024 55.011 54.000 -0.022 0.000 0.856 17 D CB -0.610 40.185 40.800 -0.009 0.000 0.934 17 D HN 0.196 nan 8.370 nan 0.000 0.453 18 Q N -1.122 118.545 119.800 -0.222 0.000 2.493 18 Q HA -0.179 4.161 4.340 0.000 0.000 0.278 18 Q C -0.732 174.964 176.000 -0.508 0.000 1.216 18 Q CA 0.363 55.929 55.803 -0.394 0.000 0.875 18 Q CB -2.035 26.716 28.738 0.022 0.000 1.262 18 Q HN 0.219 nan 8.270 nan 0.000 0.468 19 S N -0.351 115.041 115.700 -0.514 0.000 2.422 19 S HA 0.681 5.151 4.470 0.000 0.000 0.308 19 S C 0.235 174.660 174.600 -0.291 0.000 1.097 19 S CA 0.107 58.161 58.200 -0.243 0.000 1.099 19 S CB 1.077 64.247 63.200 -0.050 0.000 0.976 19 S HN 0.425 nan 8.310 nan 0.000 0.471 20 G N 2.499 111.249 108.800 -0.083 0.000 2.489 20 G HA2 0.658 4.619 3.960 0.000 0.000 0.327 20 G HA3 0.658 4.619 3.960 0.000 0.000 0.327 20 G C -1.301 173.486 174.900 -0.189 0.000 1.189 20 G CA -0.531 44.578 45.100 0.017 0.000 0.962 20 G HN 0.655 nan 8.290 nan 0.000 0.486 21 E N -0.653 119.310 120.200 -0.396 0.000 2.352 21 E HA 0.467 4.818 4.350 0.000 0.000 0.280 21 E C -2.230 174.317 176.600 -0.090 0.000 0.930 21 E CA -0.716 55.510 56.400 -0.290 0.000 0.765 21 E CB 2.435 31.752 29.700 -0.637 0.000 1.219 21 E HN 0.279 nan 8.360 nan 0.000 0.434 22 F N 5.519 125.446 119.950 -0.039 0.000 2.507 22 F HA 0.578 5.105 4.527 0.001 0.000 0.328 22 F C -1.232 174.571 175.800 0.004 0.000 1.136 22 F CA -0.451 57.553 58.000 0.006 0.000 0.930 22 F CB 1.413 40.462 39.000 0.082 0.000 1.166 22 F HN 0.470 nan 8.300 nan 0.000 0.436 23 M N 6.080 125.456 119.600 -0.374 0.000 2.575 23 M HA 0.495 4.976 4.480 0.000 0.000 0.284 23 M C -2.212 173.778 176.300 -0.518 0.000 1.253 23 M CA -0.497 54.630 55.300 -0.289 0.000 0.861 23 M CB 2.334 34.872 32.600 -0.103 0.000 1.733 23 M HN 0.587 nan 8.290 nan 0.000 0.462 24 F N 2.242 121.716 119.950 -0.793 0.000 2.449 24 F HA 0.424 4.952 4.527 0.000 0.000 0.342 24 F C -0.184 175.428 175.800 -0.312 0.000 1.127 24 F CA -0.404 57.206 58.000 -0.650 0.000 0.975 24 F CB 1.134 39.536 39.000 -0.997 0.000 1.146 24 F HN 0.436 nan 8.300 nan 0.000 0.444 25 D N 4.105 124.434 120.400 -0.120 0.000 2.362 25 D HA 0.241 4.881 4.640 0.000 0.000 0.247 25 D C -1.742 174.641 176.300 0.138 0.000 1.050 25 D CA -0.289 53.718 54.000 0.012 0.000 0.839 25 D CB 1.814 42.586 40.800 -0.048 0.000 1.283 25 D HN 0.358 nan 8.370 nan 0.000 0.477 26 F N 3.069 123.032 119.950 0.021 0.000 2.500 26 F HA 0.223 4.750 4.527 0.000 0.000 0.349 26 F C -0.345 175.496 175.800 0.067 0.000 1.127 26 F CA -0.695 57.335 58.000 0.050 0.000 0.998 26 F CB 0.667 39.702 39.000 0.058 0.000 1.237 26 F HN 0.355 nan 8.300 nan 0.000 0.439 27 D N 3.943 124.097 120.400 -0.410 0.000 2.882 27 D HA -0.166 4.474 4.640 0.000 0.000 0.229 27 D C 1.144 177.366 176.300 -0.130 0.000 1.167 27 D CA 2.001 55.779 54.000 -0.369 0.000 0.759 27 D CB -1.180 39.255 40.800 -0.609 0.000 1.088 27 D HN 1.227 nan 8.370 nan 0.000 0.425 28 G N -1.638 107.137 108.800 -0.041 0.000 2.231 28 G HA2 -0.190 3.771 3.960 0.000 0.000 0.206 28 G HA3 -0.190 3.771 3.960 0.000 0.000 0.206 28 G C -0.362 174.590 174.900 0.086 0.000 0.996 28 G CA -0.003 45.112 45.100 0.024 0.000 0.645 28 G HN 0.384 nan 8.290 nan 0.000 0.498 29 D N 1.081 121.554 120.400 0.121 0.000 2.342 29 D HA 0.470 5.110 4.640 0.000 0.000 0.243 29 D C 0.169 176.576 176.300 0.178 0.000 1.019 29 D CA -0.303 53.791 54.000 0.157 0.000 0.864 29 D CB 1.573 42.489 40.800 0.192 0.000 1.315 29 D HN 0.656 nan 8.370 nan 0.000 0.468 30 E N 0.808 121.108 120.200 0.166 0.000 2.283 30 E HA 0.264 4.615 4.350 0.000 0.000 0.278 30 E C 0.404 177.143 176.600 0.232 0.000 1.027 30 E CA -0.464 56.027 56.400 0.152 0.000 0.843 30 E CB 1.435 31.213 29.700 0.132 0.000 1.062 30 E HN 0.374 nan 8.360 nan 0.000 0.401 31 I N 2.021 122.692 120.570 0.168 0.000 2.585 31 I HA 0.118 4.288 4.170 0.000 0.000 0.254 31 I C 0.295 176.718 176.117 0.510 0.000 1.129 31 I CA 0.429 61.883 61.300 0.256 0.000 1.455 31 I CB -0.191 37.938 38.000 0.215 0.000 1.111 31 I HN 0.584 nan 8.210 nan 0.000 0.433 32 F N 0.038 120.082 119.950 0.157 0.000 2.829 32 F HA 0.457 4.985 4.527 0.000 0.000 0.319 32 F C -1.307 174.526 175.800 0.056 0.000 1.153 32 F CA -1.312 56.686 58.000 -0.003 0.000 0.912 32 F CB 0.726 39.380 39.000 -0.577 0.000 1.292 32 F HN -0.020 nan 8.300 nan 0.000 0.447 33 H N 0.170 119.322 119.070 0.136 0.000 2.930 33 H HA 0.784 5.340 4.556 0.000 0.000 0.371 33 H C -1.961 173.495 175.328 0.213 0.000 1.169 33 H CA -1.160 54.964 56.048 0.127 0.000 1.157 33 H CB 1.318 31.135 29.762 0.091 0.000 1.789 33 H HN 0.722 nan 8.280 nan 0.000 0.547 34 V N 2.040 122.034 119.914 0.133 0.000 2.567 34 V HA 0.085 4.205 4.120 0.000 0.000 0.289 34 V C 0.550 176.658 176.094 0.023 0.000 1.049 34 V CA -0.438 61.872 62.300 0.016 0.000 0.969 34 V CB 1.434 33.324 31.823 0.111 0.000 0.995 34 V HN 0.817 nan 8.190 nan 0.000 0.471 35 D N 4.679 125.055 120.400 -0.039 0.000 2.317 35 D HA 0.185 4.826 4.640 0.000 0.000 0.234 35 D C 0.987 177.317 176.300 0.051 0.000 1.112 35 D CA -0.531 53.496 54.000 0.045 0.000 0.840 35 D CB 1.471 42.286 40.800 0.025 0.000 1.078 35 D HN 0.355 nan 8.370 nan 0.000 0.486 36 M N 3.052 122.700 119.600 0.080 0.000 2.082 36 M HA -0.179 4.301 4.480 0.000 0.000 0.258 36 M C 2.002 178.331 176.300 0.048 0.000 1.069 36 M CA 1.212 56.552 55.300 0.067 0.000 1.102 36 M CB -1.570 31.084 32.600 0.091 0.000 1.336 36 M HN 0.482 nan 8.290 nan 0.000 0.404 37 A N 1.104 123.955 122.820 0.052 0.000 1.824 37 A HA -0.165 4.156 4.320 0.000 0.000 0.215 37 A C 2.246 179.845 177.584 0.026 0.000 1.209 37 A CA 1.863 53.925 52.037 0.041 0.000 0.614 37 A CB -0.803 18.225 19.000 0.046 0.000 0.852 37 A HN 0.475 nan 8.150 nan 0.000 0.447 38 K N -0.525 119.889 120.400 0.024 0.000 2.360 38 K HA -0.079 4.241 4.320 0.000 0.000 0.201 38 K C -0.238 176.361 176.600 -0.001 0.000 1.046 38 K CA 0.998 57.291 56.287 0.011 0.000 0.940 38 K CB -0.191 32.316 32.500 0.011 0.000 0.748 38 K HN 0.506 nan 8.250 nan 0.000 0.465 39 K N 1.187 121.587 120.400 0.000 0.000 3.150 39 K HA -0.227 4.093 4.320 0.000 0.000 0.267 39 K C -0.812 175.769 176.600 -0.031 0.000 1.028 39 K CA 1.067 57.346 56.287 -0.014 0.000 0.753 39 K CB -1.675 30.815 32.500 -0.018 0.000 1.288 39 K HN 0.557 nan 8.250 nan 0.000 0.473 40 E N -1.456 118.723 120.200 -0.035 0.000 2.393 40 E HA 0.443 4.793 4.350 0.000 0.000 0.273 40 E C -0.823 175.718 176.600 -0.098 0.000 0.918 40 E CA -1.183 55.184 56.400 -0.054 0.000 0.773 40 E CB 1.559 31.237 29.700 -0.037 0.000 1.275 40 E HN -0.023 nan 8.360 nan 0.000 0.451 41 T N 1.011 115.481 114.554 -0.141 0.000 2.901 41 T HA 0.318 4.668 4.350 0.000 0.000 0.301 41 T C -0.457 174.010 174.700 -0.389 0.000 1.012 41 T CA -0.304 61.597 62.100 -0.331 0.000 1.135 41 T CB 0.668 69.217 68.868 -0.531 0.000 0.936 41 T HN 0.313 nan 8.240 nan 0.000 0.539 42 V N 3.764 123.386 119.914 -0.487 0.000 2.419 42 V HA 0.307 4.427 4.120 0.000 0.000 0.287 42 V C -0.890 175.110 176.094 -0.156 0.000 1.017 42 V CA -1.229 60.893 62.300 -0.296 0.000 0.844 42 V CB 0.819 32.448 31.823 -0.324 0.000 1.011 42 V HN 0.874 nan 8.190 nan 0.000 0.429 43 W N 3.377 124.779 121.300 0.169 0.000 2.272 43 W HA 0.551 5.211 4.660 0.000 0.000 0.318 43 W C 1.393 178.076 176.519 0.274 0.000 1.255 43 W CA -0.699 56.831 57.345 0.308 0.000 1.200 43 W CB 0.547 30.189 29.460 0.304 0.000 1.170 43 W HN 0.480 nan 8.180 nan 0.000 0.549 44 R N 1.690 122.535 120.500 0.576 0.000 2.241 44 R HA 0.082 4.423 4.340 0.000 0.000 0.224 44 R C -0.310 176.077 176.300 0.145 0.000 1.101 44 R CA 1.138 57.450 56.100 0.352 0.000 0.995 44 R CB -0.346 30.177 30.300 0.370 0.000 0.870 44 R HN 0.570 nan 8.270 nan 0.000 0.463 45 L N 0.181 121.424 121.223 0.033 0.000 2.491 45 L HA 0.252 4.593 4.340 0.000 0.000 0.267 45 L C 0.579 177.262 176.870 -0.313 0.000 0.971 45 L CA -0.568 54.017 54.840 -0.424 0.000 0.857 45 L CB 2.045 43.381 42.059 -1.205 0.000 1.226 45 L HN 0.089 nan 8.230 nan 0.000 0.408 46 E N 2.396 122.508 120.200 -0.146 0.000 2.114 46 E HA -0.286 4.064 4.350 0.000 0.000 0.199 46 E C 1.564 178.042 176.600 -0.203 0.000 1.008 46 E CA 2.329 58.668 56.400 -0.102 0.000 0.810 46 E CB 0.269 29.921 29.700 -0.079 0.000 0.739 46 E HN 0.791 nan 8.360 nan 0.000 0.456 47 E N -0.577 119.473 120.200 -0.250 0.000 2.333 47 E HA -0.229 4.121 4.350 0.000 0.000 0.200 47 E C 1.491 178.060 176.600 -0.052 0.000 1.010 47 E CA 1.011 57.307 56.400 -0.173 0.000 0.841 47 E CB -0.340 29.287 29.700 -0.123 0.000 0.757 47 E HN 0.293 nan 8.360 nan 0.000 0.508 48 F N 1.619 121.473 119.950 -0.159 0.000 2.149 48 F HA 0.173 4.700 4.527 0.000 0.000 0.294 48 F C 2.680 177.994 175.800 -0.812 0.000 1.095 48 F CA 0.964 58.786 58.000 -0.296 0.000 1.276 48 F CB -1.174 37.707 39.000 -0.199 0.000 1.023 48 F HN 0.170 nan 8.300 nan 0.000 0.480 49 G N -0.210 108.006 108.800 -0.974 0.000 2.527 49 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 49 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 49 G C 1.642 176.173 174.900 -0.615 0.000 1.117 49 G CA 0.233 44.638 45.100 -1.159 0.000 0.759 49 G HN 0.281 nan 8.290 nan 0.000 0.556 50 R N -1.059 119.076 120.500 -0.609 0.000 2.320 50 R HA 0.254 4.594 4.340 0.000 0.000 0.211 50 R C 0.494 176.187 176.300 -1.011 0.000 0.931 50 R CA 0.177 55.828 56.100 -0.750 0.000 1.071 50 R CB 0.070 29.851 30.300 -0.865 0.000 1.025 50 R HN 0.430 nan 8.270 nan 0.000 0.495 51 F N -1.596 118.206 119.950 -0.247 0.000 2.912 51 F HA 0.426 4.953 4.527 0.001 0.000 0.357 51 F C 0.420 176.096 175.800 -0.207 0.000 1.003 51 F CA -0.588 57.300 58.000 -0.187 0.000 1.132 51 F CB 0.714 39.627 39.000 -0.146 0.000 1.055 51 F HN -0.150 nan 8.300 nan 0.000 0.572 52 A N -0.072 122.626 122.820 -0.203 0.000 2.566 52 A HA 0.825 5.146 4.320 0.000 0.000 0.292 52 A C -0.613 176.926 177.584 -0.076 0.000 1.112 52 A CA -0.154 51.806 52.037 -0.128 0.000 0.707 52 A CB 1.196 20.148 19.000 -0.080 0.000 1.302 52 A HN 0.083 nan 8.150 nan 0.000 0.409 53 S N -0.564 115.232 115.700 0.160 0.000 2.627 53 S HA 0.901 5.372 4.470 0.000 0.000 0.283 53 S C -1.127 173.615 174.600 0.237 0.000 1.127 53 S CA -0.587 57.769 58.200 0.259 0.000 0.863 53 S CB 1.665 64.913 63.200 0.080 0.000 1.121 53 S HN 1.702 nan 8.310 nan 0.000 0.479 54 F N 0.218 120.105 119.950 -0.104 0.000 2.628 54 F HA 0.487 5.014 4.527 0.000 0.000 0.309 54 F C -1.296 174.362 175.800 -0.237 0.000 1.108 54 F CA -0.602 57.213 58.000 -0.309 0.000 0.971 54 F CB 1.943 40.458 39.000 -0.809 0.000 1.279 54 F HN 0.772 nan 8.300 nan 0.000 0.441 55 E N 4.087 123.606 120.200 -1.134 0.000 1.993 55 E HA 0.445 4.795 4.350 0.000 0.000 0.271 55 E C 0.552 176.659 176.600 -0.822 0.000 1.008 55 E CA -0.023 55.925 56.400 -0.754 0.000 0.814 55 E CB 1.257 30.622 29.700 -0.559 0.000 1.098 55 E HN 0.717 nan 8.360 nan 0.000 0.407 56 A N 3.502 126.113 122.820 -0.348 0.000 2.076 56 A HA -0.279 4.042 4.320 0.000 0.000 0.220 56 A C 1.858 179.340 177.584 -0.170 0.000 1.160 56 A CA 1.397 53.358 52.037 -0.127 0.000 0.653 56 A CB -0.110 18.858 19.000 -0.052 0.000 0.801 56 A HN 0.618 nan 8.150 nan 0.000 0.455 57 Q N -0.929 118.754 119.800 -0.196 0.000 2.050 57 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 57 Q C 2.236 178.142 176.000 -0.158 0.000 0.980 57 Q CA 1.256 56.971 55.803 -0.146 0.000 0.840 57 Q CB -0.475 28.188 28.738 -0.126 0.000 0.898 57 Q HN 0.675 nan 8.270 nan 0.000 0.424 58 G N 0.470 109.140 108.800 -0.217 0.000 2.448 58 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 58 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 58 G C 1.403 176.202 174.900 -0.168 0.000 1.127 58 G CA 0.804 45.804 45.100 -0.168 0.000 0.766 58 G HN 0.410 nan 8.290 nan 0.000 0.552 59 A N 0.417 123.052 122.820 -0.308 0.000 2.014 59 A HA 0.208 4.528 4.320 0.000 0.000 0.218 59 A C 2.317 179.774 177.584 -0.213 0.000 1.163 59 A CA 0.855 52.519 52.037 -0.622 0.000 0.652 59 A CB -0.224 18.247 19.000 -0.881 0.000 0.808 59 A HN 0.363 nan 8.150 nan 0.000 0.449 60 L N -0.937 120.217 121.223 -0.115 0.000 2.217 60 L HA -0.076 4.264 4.340 0.000 0.000 0.211 60 L C 2.945 179.806 176.870 -0.015 0.000 1.107 60 L CA 0.656 55.475 54.840 -0.034 0.000 0.783 60 L CB -0.575 41.463 42.059 -0.036 0.000 0.919 60 L HN 0.400 nan 8.230 nan 0.000 0.442 61 A N 1.002 123.809 122.820 -0.022 0.000 1.835 61 A HA -0.262 4.058 4.320 0.000 0.000 0.215 61 A C 2.029 179.629 177.584 0.028 0.000 1.199 61 A CA 2.281 54.316 52.037 -0.003 0.000 0.615 61 A CB -0.860 18.140 19.000 -0.001 0.000 0.838 61 A HN 0.401 nan 8.150 nan 0.000 0.444 62 N N -0.067 118.685 118.700 0.086 0.000 2.049 62 N HA -0.204 4.536 4.740 0.000 0.000 0.198 62 N C 1.519 177.084 175.510 0.091 0.000 1.030 62 N CA 2.138 55.269 53.050 0.135 0.000 0.870 62 N CB -0.486 38.179 38.487 0.296 0.000 1.045 62 N HN 0.564 nan 8.380 nan 0.000 0.434 63 I N 0.217 120.848 120.570 0.100 0.000 2.208 63 I HA -0.315 3.855 4.170 0.000 0.000 0.245 63 I C 2.290 178.337 176.117 -0.118 0.000 1.097 63 I CA 1.108 62.428 61.300 0.033 0.000 1.363 63 I CB -0.407 37.638 38.000 0.074 0.000 1.051 63 I HN 0.210 nan 8.210 nan 0.000 0.413 64 A N 0.562 123.327 122.820 -0.093 0.000 1.865 64 A HA -0.185 4.135 4.320 0.000 0.000 0.217 64 A C 2.384 179.896 177.584 -0.120 0.000 1.191 64 A CA 2.139 54.095 52.037 -0.134 0.000 0.623 64 A CB -1.101 17.855 19.000 -0.072 0.000 0.826 64 A HN 0.252 nan 8.150 nan 0.000 0.444 65 V N 0.562 120.443 119.914 -0.056 0.000 2.490 65 V HA -0.235 3.885 4.120 0.000 0.000 0.250 65 V C 1.935 178.004 176.094 -0.042 0.000 1.061 65 V CA 2.283 64.562 62.300 -0.035 0.000 1.064 65 V CB -0.967 30.857 31.823 0.000 0.000 0.670 65 V HN 0.484 nan 8.190 nan 0.000 0.461 66 D N -0.206 120.166 120.400 -0.047 0.000 2.224 66 D HA -0.118 4.522 4.640 0.000 0.000 0.205 66 D C 2.167 178.424 176.300 -0.073 0.000 0.965 66 D CA 0.918 54.905 54.000 -0.022 0.000 0.852 66 D CB -0.147 40.676 40.800 0.038 0.000 0.947 66 D HN 0.421 nan 8.370 nan 0.000 0.494 67 K N 0.157 120.401 120.400 -0.260 0.000 2.228 67 K HA 0.068 4.388 4.320 0.000 0.000 0.202 67 K C 1.725 178.252 176.600 -0.121 0.000 1.051 67 K CA 0.667 56.747 56.287 -0.345 0.000 0.960 67 K CB 0.191 32.249 32.500 -0.737 0.000 0.743 67 K HN 0.040 nan 8.250 nan 0.000 0.458 68 A N 1.967 124.728 122.820 -0.099 0.000 1.832 68 A HA -0.119 4.202 4.320 0.000 0.000 0.214 68 A C 1.644 179.211 177.584 -0.029 0.000 1.242 68 A CA 1.270 53.276 52.037 -0.052 0.000 0.603 68 A CB -0.792 18.180 19.000 -0.046 0.000 0.902 68 A HN 0.367 nan 8.150 nan 0.000 0.455 69 N N 0.303 118.991 118.700 -0.022 0.000 2.247 69 N HA -0.199 4.541 4.740 0.000 0.000 0.189 69 N C 1.492 176.997 175.510 -0.008 0.000 1.009 69 N CA 1.593 54.636 53.050 -0.011 0.000 0.872 69 N CB -0.717 37.768 38.487 -0.004 0.000 0.980 69 N HN 0.429 nan 8.380 nan 0.000 0.436 70 L N 1.686 122.911 121.223 0.004 0.000 1.976 70 L HA -0.136 4.204 4.340 0.000 0.000 0.209 70 L C 1.931 178.793 176.870 -0.013 0.000 1.071 70 L CA 1.755 56.607 54.840 0.020 0.000 0.746 70 L CB -0.932 41.175 42.059 0.080 0.000 0.890 70 L HN 0.093 nan 8.230 nan 0.000 0.432 71 E N -0.257 119.935 120.200 -0.014 0.000 2.110 71 E HA -0.230 4.121 4.350 0.000 0.000 0.193 71 E C 2.253 178.814 176.600 -0.065 0.000 0.988 71 E CA 1.657 58.031 56.400 -0.044 0.000 0.804 71 E CB -0.318 29.370 29.700 -0.019 0.000 0.745 71 E HN 0.589 nan 8.360 nan 0.000 0.458 72 I N 0.484 121.030 120.570 -0.041 0.000 2.315 72 I HA -0.295 3.875 4.170 0.000 0.000 0.251 72 I C 2.290 178.376 176.117 -0.052 0.000 1.125 72 I CA 1.190 62.468 61.300 -0.037 0.000 1.392 72 I CB -0.157 37.830 38.000 -0.022 0.000 1.065 72 I HN 0.194 nan 8.210 nan 0.000 0.424 73 M N -1.231 118.331 119.600 -0.062 0.000 2.367 73 M HA 0.039 4.520 4.480 0.000 0.000 0.256 73 M C 1.742 177.964 176.300 -0.130 0.000 1.091 73 M CA 0.458 55.715 55.300 -0.072 0.000 1.049 73 M CB 0.170 32.743 32.600 -0.045 0.000 1.406 73 M HN 0.029 nan 8.290 nan 0.000 0.498 74 T N 0.998 115.451 114.554 -0.168 0.000 3.077 74 T HA -0.101 4.249 4.350 0.000 0.000 0.269 74 T C 1.628 175.969 174.700 -0.597 0.000 1.146 74 T CA 1.174 63.104 62.100 -0.283 0.000 1.091 74 T CB 0.010 68.743 68.868 -0.226 0.000 0.892 74 T HN 0.387 nan 8.240 nan 0.000 0.533 75 K N 0.899 121.040 120.400 -0.431 0.000 2.267 75 K HA 0.083 4.404 4.320 0.000 0.000 0.213 75 K C 2.445 178.982 176.600 -0.106 0.000 1.060 75 K CA -0.075 55.950 56.287 -0.437 0.000 0.935 75 K CB 0.078 32.502 32.500 -0.127 0.000 1.096 75 K HN 0.142 nan 8.250 nan 0.000 0.468 76 R N 1.004 121.474 120.500 -0.050 0.000 2.211 76 R HA -0.093 4.247 4.340 0.000 0.000 0.240 76 R C 1.572 177.877 176.300 0.008 0.000 1.144 76 R CA 1.973 58.075 56.100 0.002 0.000 0.992 76 R CB -0.763 29.534 30.300 -0.005 0.000 0.869 76 R HN 0.154 nan 8.270 nan 0.000 0.462 77 S N 0.948 116.632 115.700 -0.026 0.000 2.595 77 S HA -0.047 4.424 4.470 0.000 0.000 0.235 77 S C 0.148 174.777 174.600 0.048 0.000 0.974 77 S CA 0.347 58.544 58.200 -0.006 0.000 0.942 77 S CB -0.575 62.603 63.200 -0.037 0.000 0.766 77 S HN 0.613 nan 8.310 nan 0.000 0.536 78 N N -0.066 118.700 118.700 0.109 0.000 2.800 78 N HA -0.251 4.489 4.740 0.000 0.000 0.250 78 N C -0.586 175.129 175.510 0.342 0.000 1.078 78 N CA 1.138 54.309 53.050 0.201 0.000 0.804 78 N CB -2.104 36.443 38.487 0.099 0.000 1.135 78 N HN 0.610 nan 8.380 nan 0.000 0.565 79 Y N -2.392 117.903 120.300 -0.009 0.000 4.457 79 Y HA -0.235 4.315 4.550 0.000 0.000 0.240 79 Y C 0.399 176.288 175.900 -0.018 0.000 1.133 79 Y CA 0.844 58.936 58.100 -0.013 0.000 2.074 79 Y CB -2.632 35.819 38.460 -0.015 0.000 1.625 79 Y HN 0.114 nan 8.280 nan 0.000 0.704 80 T N 3.608 118.204 114.554 0.070 0.000 2.829 80 T HA 0.257 4.607 4.350 0.000 0.000 0.293 80 T C -1.271 173.434 174.700 0.007 0.000 0.970 80 T CA -0.573 61.547 62.100 0.034 0.000 1.168 80 T CB 0.830 69.707 68.868 0.014 0.000 0.911 80 T HN 0.178 nan 8.240 nan 0.000 0.535 81 P HA 0.439 nan 4.420 nan 0.000 0.281 81 P C -0.258 177.026 177.300 -0.027 0.000 1.264 81 P CA -0.904 62.184 63.100 -0.021 0.000 0.824 81 P CB 0.862 32.545 31.700 -0.030 0.000 1.092 82 I N 0.870 121.417 120.570 -0.038 0.000 2.529 82 I HA 0.135 4.305 4.170 0.000 0.000 0.284 82 I C -0.039 176.061 176.117 -0.028 0.000 1.082 82 I CA 0.582 61.866 61.300 -0.027 0.000 1.406 82 I CB 0.309 38.291 38.000 -0.029 0.000 1.405 82 I HN 0.293 nan 8.210 nan 0.000 0.548 83 T N 6.383 120.932 114.554 -0.008 0.000 2.922 83 T HA 0.369 4.719 4.350 0.000 0.000 0.285 83 T C -0.088 174.620 174.700 0.013 0.000 1.005 83 T CA -0.734 61.363 62.100 -0.005 0.000 1.061 83 T CB 0.377 69.248 68.868 0.005 0.000 1.007 83 T HN 0.529 nan 8.240 nan 0.000 0.502 84 N N 1.237 119.940 118.700 0.005 0.000 2.499 84 N HA 0.396 5.137 4.740 0.000 0.000 0.281 84 N C -1.010 174.536 175.510 0.060 0.000 1.098 84 N CA -0.391 52.669 53.050 0.015 0.000 0.979 84 N CB 1.352 39.810 38.487 -0.049 0.000 1.121 84 N HN 0.287 nan 8.380 nan 0.000 0.466 85 V N 1.467 121.471 119.914 0.150 0.000 2.349 85 V HA 0.412 4.532 4.120 0.000 0.000 0.284 85 V C 0.444 176.716 176.094 0.296 0.000 1.014 85 V CA -1.196 61.212 62.300 0.181 0.000 0.826 85 V CB 0.898 32.824 31.823 0.171 0.000 1.009 85 V HN 0.782 nan 8.190 nan 0.000 0.431 86 A N 8.191 131.135 122.820 0.206 0.000 2.561 86 A HA 0.438 4.758 4.320 0.000 0.000 0.234 86 A C -1.938 175.788 177.584 0.237 0.000 1.055 86 A CA -0.427 51.746 52.037 0.227 0.000 0.756 86 A CB -0.143 18.922 19.000 0.108 0.000 0.986 86 A HN 0.619 nan 8.150 nan 0.000 0.505 87 P HA 0.153 nan 4.420 nan 0.000 0.285 87 P C -0.651 176.680 177.300 0.052 0.000 1.259 87 P CA -0.365 62.801 63.100 0.110 0.000 0.794 87 P CB 1.099 32.656 31.700 -0.238 0.000 0.940 88 E N 3.470 123.720 120.200 0.083 0.000 1.861 88 E HA 0.171 4.522 4.350 0.000 0.000 0.263 88 E C -0.549 176.069 176.600 0.030 0.000 1.137 88 E CA -0.471 55.957 56.400 0.048 0.000 0.944 88 E CB 0.256 29.988 29.700 0.053 0.000 1.092 88 E HN 0.180 nan 8.360 nan 0.000 0.420 89 V N 3.907 123.817 119.914 -0.007 0.000 2.614 89 V HA 0.222 4.342 4.120 0.000 0.000 0.291 89 V C 0.461 176.567 176.094 0.019 0.000 1.049 89 V CA 0.122 62.408 62.300 -0.023 0.000 1.038 89 V CB 1.360 33.134 31.823 -0.081 0.000 0.980 89 V HN 0.618 nan 8.190 nan 0.000 0.481 90 T N 2.801 117.396 114.554 0.067 0.000 2.843 90 T HA 0.729 5.080 4.350 0.000 0.000 0.302 90 T C -1.013 173.788 174.700 0.169 0.000 1.232 90 T CA -0.635 61.518 62.100 0.089 0.000 1.009 90 T CB 2.079 70.948 68.868 0.001 0.000 1.254 90 T HN 0.389 nan 8.240 nan 0.000 0.504 91 V N 2.086 122.107 119.914 0.178 0.000 2.817 91 V HA 0.754 4.874 4.120 0.000 0.000 0.303 91 V C -1.389 174.822 176.094 0.194 0.000 1.151 91 V CA -0.884 61.548 62.300 0.221 0.000 0.929 91 V CB 1.535 33.490 31.823 0.220 0.000 1.030 91 V HN 0.923 nan 8.190 nan 0.000 0.427 92 L N 2.042 123.340 121.223 0.126 0.000 2.710 92 L HA 0.832 5.172 4.340 0.000 0.000 0.260 92 L C 0.073 176.903 176.870 -0.067 0.000 0.993 92 L CA -0.801 54.067 54.840 0.046 0.000 0.877 92 L CB 1.926 44.072 42.059 0.145 0.000 1.461 92 L HN 0.620 nan 8.230 nan 0.000 0.413 93 S N 0.200 115.827 115.700 -0.122 0.000 2.596 93 S HA 0.281 4.751 4.470 0.000 0.000 0.260 93 S C 0.716 175.338 174.600 0.037 0.000 1.336 93 S CA 0.197 58.336 58.200 -0.103 0.000 0.993 93 S CB 1.180 64.375 63.200 -0.008 0.000 0.923 93 S HN 0.994 nan 8.310 nan 0.000 0.567 94 R N -0.054 120.464 120.500 0.031 0.000 2.237 94 R HA 0.210 4.551 4.340 0.000 0.000 0.195 94 R C -0.367 175.957 176.300 0.040 0.000 0.956 94 R CA 0.354 56.489 56.100 0.057 0.000 1.029 94 R CB 0.137 30.449 30.300 0.020 0.000 0.972 94 R HN 0.680 nan 8.270 nan 0.000 0.493 95 S N 1.408 117.122 115.700 0.024 0.000 2.569 95 S HA 0.406 4.877 4.470 0.000 0.000 0.280 95 S C -2.886 171.739 174.600 0.042 0.000 1.111 95 S CA -1.369 56.844 58.200 0.022 0.000 0.887 95 S CB 2.276 65.468 63.200 -0.014 0.000 1.095 95 S HN 0.091 nan 8.310 nan 0.000 0.476 96 P HA 0.012 nan 4.420 nan 0.000 0.258 96 P C -0.527 176.813 177.300 0.067 0.000 1.187 96 P CA 0.045 63.197 63.100 0.087 0.000 0.767 96 P CB -0.076 31.670 31.700 0.077 0.000 0.770 97 V N 5.510 125.487 119.914 0.105 0.000 2.450 97 V HA 0.033 4.153 4.120 0.000 0.000 0.281 97 V C 0.857 176.928 176.094 -0.038 0.000 1.019 97 V CA 0.391 62.690 62.300 -0.002 0.000 1.062 97 V CB -0.679 31.165 31.823 0.034 0.000 0.979 97 V HN 0.563 nan 8.190 nan 0.000 0.477 98 N N 3.812 122.454 118.700 -0.096 0.000 2.402 98 N HA 0.573 5.313 4.740 0.000 0.000 0.294 98 N C -0.645 174.818 175.510 -0.079 0.000 1.203 98 N CA -0.757 52.290 53.050 -0.006 0.000 0.838 98 N CB 2.076 40.573 38.487 0.017 0.000 1.306 98 N HN 0.442 nan 8.380 nan 0.000 0.510 99 L N 0.832 122.087 121.223 0.053 0.000 2.360 99 L HA 0.268 4.609 4.340 0.000 0.000 0.276 99 L C 1.528 178.396 176.870 -0.003 0.000 1.121 99 L CA 0.356 55.227 54.840 0.051 0.000 0.845 99 L CB 0.382 42.542 42.059 0.168 0.000 1.143 99 L HN 0.938 nan 8.230 nan 0.000 0.452 100 G N 2.342 111.117 108.800 -0.042 0.000 2.336 100 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 100 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 100 G C 0.334 175.175 174.900 -0.097 0.000 1.053 100 G CA 0.052 45.121 45.100 -0.051 0.000 0.625 100 G HN 0.606 nan 8.290 nan 0.000 0.511 101 E N 2.352 122.482 120.200 -0.117 0.000 2.259 101 E HA 0.445 4.796 4.350 0.000 0.000 0.281 101 E C -2.161 174.300 176.600 -0.232 0.000 1.037 101 E CA -1.976 54.341 56.400 -0.138 0.000 0.854 101 E CB 0.888 30.526 29.700 -0.104 0.000 1.051 101 E HN 0.191 nan 8.360 nan 0.000 0.409 102 P HA -0.022 nan 4.420 nan 0.000 0.266 102 P C -0.777 176.316 177.300 -0.345 0.000 1.193 102 P CA 0.243 63.163 63.100 -0.300 0.000 0.770 102 P CB 0.532 32.114 31.700 -0.196 0.000 0.836 103 N N 1.560 119.964 118.700 -0.493 0.000 3.039 103 N HA 0.492 5.232 4.740 0.000 0.000 0.257 103 N C -1.730 173.671 175.510 -0.182 0.000 1.497 103 N CA -0.480 52.356 53.050 -0.356 0.000 0.861 103 N CB 1.459 39.702 38.487 -0.408 0.000 1.479 103 N HN 0.131 nan 8.380 nan 0.000 0.547 104 I N 1.783 122.339 120.570 -0.024 0.000 2.499 104 I HA 0.348 4.519 4.170 0.000 0.000 0.288 104 I C -0.493 175.563 176.117 -0.101 0.000 1.048 104 I CA -0.578 60.701 61.300 -0.035 0.000 1.062 104 I CB 2.256 40.201 38.000 -0.091 0.000 1.238 104 I HN 0.286 nan 8.210 nan 0.000 0.426 105 L N 6.837 127.832 121.223 -0.380 0.000 2.260 105 L HA 0.413 4.753 4.340 0.000 0.000 0.289 105 L C -0.676 176.097 176.870 -0.163 0.000 1.057 105 L CA -0.586 53.917 54.840 -0.563 0.000 0.811 105 L CB 0.768 42.133 42.059 -1.158 0.000 1.184 105 L HN 0.416 nan 8.230 nan 0.000 0.429 106 I N 3.220 123.861 120.570 0.117 0.000 2.331 106 I HA 0.141 4.311 4.170 0.000 0.000 0.292 106 I C 0.096 176.434 176.117 0.368 0.000 0.998 106 I CA -0.081 61.400 61.300 0.302 0.000 1.267 106 I CB 1.369 39.555 38.000 0.310 0.000 1.386 106 I HN 0.493 nan 8.210 nan 0.000 0.476 107 c N 7.664 126.448 118.600 0.307 0.000 2.225 107 c HA 0.490 5.060 4.570 0.000 0.000 0.328 107 c C -0.134 173.911 174.090 -0.075 0.000 1.187 107 c CA -0.663 55.689 56.329 0.040 0.000 1.665 107 c CB -1.431 40.800 42.510 -0.465 0.000 2.253 107 c HN 0.527 nan 8.230 nan 0.000 0.497 108 F N 6.337 126.238 119.950 -0.083 0.000 2.445 108 F HA 0.478 5.005 4.527 0.001 0.000 0.359 108 F C 0.637 176.312 175.800 -0.207 0.000 1.101 108 F CA -0.039 57.859 58.000 -0.170 0.000 1.177 108 F CB 0.647 39.600 39.000 -0.078 0.000 1.110 108 F HN 0.410 nan 8.300 nan 0.000 0.522 109 I N 3.614 124.088 120.570 -0.161 0.000 2.495 109 I HA 0.240 4.410 4.170 0.000 0.000 0.277 109 I C -0.922 175.245 176.117 0.083 0.000 1.045 109 I CA -0.449 60.792 61.300 -0.098 0.000 1.135 109 I CB 1.129 38.982 38.000 -0.246 0.000 1.241 109 I HN 0.426 nan 8.210 nan 0.000 0.469 110 D N 4.832 125.322 120.400 0.150 0.000 2.419 110 D HA 0.405 5.045 4.640 0.000 0.000 0.234 110 D C -0.448 175.971 176.300 0.199 0.000 1.014 110 D CA -0.497 53.592 54.000 0.149 0.000 0.919 110 D CB 1.397 42.257 40.800 0.101 0.000 1.366 110 D HN 0.282 nan 8.370 nan 0.000 0.490 111 K N 0.941 121.385 120.400 0.074 0.000 3.451 111 K HA -0.199 4.122 4.320 0.000 0.000 0.273 111 K C -0.795 175.888 176.600 0.139 0.000 0.944 111 K CA 0.709 57.020 56.287 0.040 0.000 0.734 111 K CB -1.722 30.804 32.500 0.044 0.000 1.437 111 K HN 0.398 nan 8.250 nan 0.000 0.454 112 F N -2.318 117.673 119.950 0.068 0.000 2.764 112 F HA 0.827 5.354 4.527 0.000 0.000 0.347 112 F C -0.169 175.729 175.800 0.164 0.000 1.151 112 F CA -0.711 57.344 58.000 0.092 0.000 1.021 112 F CB 2.014 41.004 39.000 -0.017 0.000 1.438 112 F HN -0.051 nan 8.300 nan 0.000 0.516 113 S N 0.678 116.657 115.700 0.464 0.000 2.715 113 S HA 0.448 4.918 4.470 0.000 0.000 0.290 113 S C -3.355 171.520 174.600 0.458 0.000 1.008 113 S CA -0.917 57.458 58.200 0.292 0.000 0.850 113 S CB 1.178 64.465 63.200 0.146 0.000 1.059 113 S HN 0.715 nan 8.310 nan 0.000 0.455 114 P HA 0.326 nan 4.420 nan 0.000 0.282 114 P C -2.662 174.534 177.300 -0.174 0.000 1.286 114 P CA -1.160 61.940 63.100 -0.000 0.000 0.777 114 P CB -0.601 31.091 31.700 -0.014 0.000 1.184 115 P HA 0.162 nan 4.420 nan 0.000 0.231 115 P C -0.867 175.522 177.300 -1.518 0.000 1.811 115 P CA 0.101 62.273 63.100 -1.548 0.000 1.051 115 P CB -0.159 30.035 31.700 -2.510 0.000 1.951 116 V N 2.543 122.184 119.914 -0.456 0.000 2.789 116 V HA 0.418 4.538 4.120 0.000 0.000 0.300 116 V C -0.663 175.441 176.094 0.016 0.000 1.184 116 V CA -0.726 61.523 62.300 -0.086 0.000 0.930 116 V CB 2.717 34.515 31.823 -0.042 0.000 1.041 116 V HN 0.187 nan 8.190 nan 0.000 0.430 117 V N 4.775 124.726 119.914 0.061 0.000 2.966 117 V HA 0.508 4.629 4.120 0.000 0.000 0.288 117 V C -1.342 174.639 176.094 -0.190 0.000 1.380 117 V CA -0.544 61.639 62.300 -0.196 0.000 0.966 117 V CB 2.683 34.244 31.823 -0.436 0.000 1.115 117 V HN 0.982 nan 8.190 nan 0.000 0.436 118 N N 3.444 121.997 118.700 -0.245 0.000 2.479 118 N HA 0.781 5.521 4.740 0.000 0.000 0.285 118 N C -0.841 174.500 175.510 -0.281 0.000 1.075 118 N CA -0.309 52.616 53.050 -0.209 0.000 0.967 118 N CB 1.946 40.325 38.487 -0.179 0.000 1.137 118 N HN 0.561 nan 8.380 nan 0.000 0.472 119 V N 0.001 119.743 119.914 -0.287 0.000 3.102 119 V HA 0.758 4.878 4.120 0.000 0.000 0.312 119 V C -0.689 175.234 176.094 -0.285 0.000 1.135 119 V CA -0.873 61.173 62.300 -0.424 0.000 1.022 119 V CB 2.208 33.533 31.823 -0.830 0.000 1.056 119 V HN 0.863 nan 8.190 nan 0.000 0.436 120 T N -1.594 112.761 114.554 -0.331 0.000 4.266 120 T HA 0.288 4.638 4.350 0.000 0.000 0.368 120 T C -1.206 173.390 174.700 -0.173 0.000 0.992 120 T CA -0.533 61.466 62.100 -0.168 0.000 1.044 120 T CB -0.068 68.748 68.868 -0.088 0.000 1.150 120 T HN 0.520 nan 8.240 nan 0.000 0.470 121 W N 2.102 123.376 121.300 -0.043 0.000 2.137 121 W HA 0.603 5.264 4.660 0.000 0.000 0.344 121 W C 0.193 176.708 176.519 -0.006 0.000 1.286 121 W CA -0.669 56.658 57.345 -0.029 0.000 1.240 121 W CB 0.573 30.022 29.460 -0.018 0.000 1.141 121 W HN 0.546 nan 8.180 nan 0.000 0.579 122 L N 3.214 124.632 121.223 0.326 0.000 2.441 122 L HA 0.346 4.686 4.340 0.000 0.000 0.270 122 L C -0.117 176.825 176.870 0.119 0.000 0.973 122 L CA -0.955 53.982 54.840 0.162 0.000 0.842 122 L CB 1.632 43.732 42.059 0.070 0.000 1.239 122 L HN 0.352 nan 8.230 nan 0.000 0.406 123 R N 5.466 125.972 120.500 0.010 0.000 2.391 123 R HA 0.238 4.578 4.340 0.000 0.000 0.310 123 R C -0.576 175.402 176.300 -0.536 0.000 1.174 123 R CA -0.222 55.703 56.100 -0.293 0.000 1.118 123 R CB 0.087 30.320 30.300 -0.112 0.000 1.134 123 R HN 0.750 nan 8.270 nan 0.000 0.524 124 N N 3.247 121.353 118.700 -0.989 0.000 2.699 124 N HA -0.177 4.563 4.740 0.000 0.000 0.257 124 N C 0.624 175.893 175.510 -0.402 0.000 1.077 124 N CA 1.109 53.331 53.050 -1.380 0.000 0.702 124 N CB -1.486 36.344 38.487 -1.095 0.000 0.886 124 N HN 1.005 nan 8.380 nan 0.000 0.549 125 G N -0.310 108.389 108.800 -0.169 0.000 2.205 125 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 125 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 125 G C 0.182 175.068 174.900 -0.024 0.000 0.977 125 G CA 0.829 45.925 45.100 -0.008 0.000 0.652 125 G HN 0.567 nan 8.290 nan 0.000 0.539 126 R N 0.803 121.261 120.500 -0.071 0.000 2.296 126 R HA 0.300 4.640 4.340 0.000 0.000 0.327 126 R C -2.673 173.630 176.300 0.006 0.000 1.137 126 R CA -1.919 54.162 56.100 -0.031 0.000 1.020 126 R CB 0.560 30.830 30.300 -0.051 0.000 1.110 126 R HN 0.136 nan 8.270 nan 0.000 0.499 127 P HA -0.092 nan 4.420 nan 0.000 0.255 127 P C -0.033 177.309 177.300 0.070 0.000 1.173 127 P CA 0.327 63.459 63.100 0.053 0.000 0.780 127 P CB 0.325 32.047 31.700 0.037 0.000 0.758 128 V N 4.483 124.466 119.914 0.115 0.000 2.686 128 V HA 0.060 4.180 4.120 0.000 0.000 0.295 128 V C 1.362 177.523 176.094 0.112 0.000 1.055 128 V CA 0.938 63.306 62.300 0.114 0.000 1.050 128 V CB 0.928 32.839 31.823 0.146 0.000 0.984 128 V HN 0.555 nan 8.190 nan 0.000 0.482 129 T N 1.981 116.582 114.554 0.079 0.000 2.958 129 T HA 0.178 4.528 4.350 0.000 0.000 0.256 129 T C 0.359 175.095 174.700 0.059 0.000 0.983 129 T CA -0.100 62.044 62.100 0.073 0.000 0.924 129 T CB 0.303 69.204 68.868 0.053 0.000 1.136 129 T HN 0.615 nan 8.240 nan 0.000 0.506 130 E N 0.398 120.624 120.200 0.044 0.000 2.222 130 E HA 0.543 4.893 4.350 0.000 0.000 0.267 130 E C 0.957 177.560 176.600 0.006 0.000 0.963 130 E CA -0.218 56.198 56.400 0.026 0.000 0.837 130 E CB 1.327 31.039 29.700 0.019 0.000 1.183 130 E HN 0.217 nan 8.360 nan 0.000 0.403 131 G N 0.269 109.065 108.800 -0.006 0.000 2.166 131 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 131 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 131 G C 0.432 175.304 174.900 -0.047 0.000 0.986 131 G CA 0.784 45.864 45.100 -0.034 0.000 0.683 131 G HN 0.464 nan 8.290 nan 0.000 0.527 132 V N -1.651 118.263 119.914 0.000 0.000 2.716 132 V HA 0.975 5.095 4.120 0.000 0.000 0.304 132 V C 0.234 176.387 176.094 0.100 0.000 1.053 132 V CA 0.143 62.474 62.300 0.051 0.000 0.984 132 V CB 1.767 33.687 31.823 0.161 0.000 1.021 132 V HN 1.546 nan 8.190 nan 0.000 0.467 133 S N 1.706 117.508 115.700 0.170 0.000 2.625 133 S HA 0.860 5.330 4.470 0.000 0.000 0.271 133 S C -1.083 173.583 174.600 0.111 0.000 1.161 133 S CA -0.443 57.849 58.200 0.153 0.000 0.820 133 S CB 2.064 65.360 63.200 0.162 0.000 1.137 133 S HN 1.484 nan 8.310 nan 0.000 0.470 134 E N -0.620 119.567 120.200 -0.022 0.000 2.381 134 E HA 0.524 4.874 4.350 0.000 0.000 0.286 134 E C -0.815 175.656 176.600 -0.214 0.000 0.960 134 E CA -1.074 55.111 56.400 -0.358 0.000 0.793 134 E CB 1.055 30.292 29.700 -0.771 0.000 1.225 134 E HN 0.755 nan 8.360 nan 0.000 0.420 135 T N -0.645 113.787 114.554 -0.204 0.000 2.824 135 T HA 0.539 4.889 4.350 0.000 0.000 0.277 135 T C 0.589 175.164 174.700 -0.209 0.000 0.975 135 T CA -0.702 61.338 62.100 -0.099 0.000 0.966 135 T CB 1.042 69.940 68.868 0.051 0.000 1.054 135 T HN 0.334 nan 8.240 nan 0.000 0.533 136 V N 0.260 120.054 119.914 -0.200 0.000 3.036 136 V HA 0.303 4.423 4.120 0.000 0.000 0.308 136 V C 0.206 176.264 176.094 -0.059 0.000 1.070 136 V CA -0.949 61.236 62.300 -0.193 0.000 1.056 136 V CB 0.078 31.744 31.823 -0.263 0.000 1.084 136 V HN 0.779 nan 8.190 nan 0.000 0.471 137 F N 2.689 122.746 119.950 0.178 0.000 2.539 137 F HA 0.094 4.621 4.527 0.000 0.000 0.393 137 F C 0.483 176.534 175.800 0.418 0.000 1.032 137 F CA 0.544 58.730 58.000 0.311 0.000 1.120 137 F CB -0.451 38.683 39.000 0.224 0.000 1.014 137 F HN 0.137 nan 8.300 nan 0.000 0.546 138 L N 7.011 128.488 121.223 0.422 0.000 2.289 138 L HA 0.412 4.753 4.340 0.000 0.000 0.285 138 L C -2.026 174.833 176.870 -0.018 0.000 1.049 138 L CA -2.109 52.863 54.840 0.220 0.000 0.804 138 L CB 1.390 43.551 42.059 0.170 0.000 1.195 138 L HN 0.335 nan 8.230 nan 0.000 0.428 139 P HA 0.291 nan 4.420 nan 0.000 0.281 139 P C -1.018 176.075 177.300 -0.345 0.000 1.249 139 P CA -0.565 62.176 63.100 -0.599 0.000 0.810 139 P CB 1.426 32.855 31.700 -0.452 0.000 1.008 140 R N 0.592 120.859 120.500 -0.388 0.000 2.828 140 R HA 0.205 4.545 4.340 0.000 0.000 0.264 140 R C 1.178 177.367 176.300 -0.184 0.000 1.022 140 R CA -0.728 55.238 56.100 -0.223 0.000 1.021 140 R CB 0.812 30.988 30.300 -0.206 0.000 1.163 140 R HN 0.489 nan 8.270 nan 0.000 0.494 141 D N 0.886 121.194 120.400 -0.153 0.000 2.264 141 D HA -0.132 4.508 4.640 0.000 0.000 0.208 141 D C 0.286 176.382 176.300 -0.340 0.000 0.966 141 D CA 1.074 54.976 54.000 -0.163 0.000 0.864 141 D CB 0.286 41.008 40.800 -0.130 0.000 0.933 141 D HN 0.511 nan 8.370 nan 0.000 0.499 142 D N -0.441 119.773 120.400 -0.311 0.000 2.413 142 D HA -0.106 4.535 4.640 0.000 0.000 0.237 142 D C 0.101 176.196 176.300 -0.342 0.000 1.171 142 D CA -0.127 53.643 54.000 -0.383 0.000 0.839 142 D CB -0.798 39.882 40.800 -0.200 0.000 0.950 142 D HN 0.135 nan 8.370 nan 0.000 0.499 143 H N -1.150 117.829 119.070 -0.152 0.000 2.781 143 H HA -0.191 4.365 4.556 0.001 0.000 0.301 143 H C 0.177 175.378 175.328 -0.211 0.000 1.124 143 H CA 0.665 56.605 56.048 -0.180 0.000 1.154 143 H CB -2.147 27.553 29.762 -0.102 0.000 1.355 143 H HN 0.404 nan 8.280 nan 0.000 0.385 144 L N -1.802 119.308 121.223 -0.189 0.000 2.664 144 L HA 0.666 5.007 4.340 0.000 0.000 0.253 144 L C 0.329 176.893 176.870 -0.510 0.000 1.293 144 L CA -0.903 53.828 54.840 -0.181 0.000 1.280 144 L CB 0.676 42.663 42.059 -0.121 0.000 1.993 144 L HN -0.123 nan 8.230 nan 0.000 0.577 145 F N -0.727 118.908 119.950 -0.525 0.000 2.588 145 F HA 0.617 5.145 4.527 0.001 0.000 0.314 145 F C -0.139 175.279 175.800 -0.636 0.000 1.069 145 F CA -0.588 57.035 58.000 -0.628 0.000 0.931 145 F CB 1.976 40.484 39.000 -0.821 0.000 1.260 145 F HN 0.175 nan 8.300 nan 0.000 0.465 146 R N 1.981 122.411 120.500 -0.117 0.000 2.807 146 R HA 0.765 5.105 4.340 0.000 0.000 0.276 146 R C -1.744 174.574 176.300 0.029 0.000 0.979 146 R CA -0.836 55.234 56.100 -0.050 0.000 0.928 146 R CB 2.139 32.392 30.300 -0.078 0.000 1.191 146 R HN 0.759 nan 8.270 nan 0.000 0.471 147 K N 2.890 123.205 120.400 -0.142 0.000 2.557 147 K HA 0.349 4.670 4.320 0.000 0.000 0.261 147 K C -1.972 174.368 176.600 -0.434 0.000 0.932 147 K CA -0.557 55.649 56.287 -0.135 0.000 0.829 147 K CB 1.130 33.629 32.500 -0.001 0.000 1.358 147 K HN 0.337 nan 8.250 nan 0.000 0.430 148 F N 2.418 122.232 119.950 -0.225 0.000 2.532 148 F HA 0.482 5.010 4.527 0.000 0.000 0.321 148 F C 0.172 175.602 175.800 -0.616 0.000 1.089 148 F CA -0.548 57.177 58.000 -0.459 0.000 0.926 148 F CB 1.785 40.446 39.000 -0.566 0.000 1.168 148 F HN 0.345 nan 8.300 nan 0.000 0.459 149 H N 1.843 120.605 119.070 -0.514 0.000 2.637 149 H HA 0.430 4.986 4.556 0.000 0.000 0.363 149 H C -1.509 173.677 175.328 -0.236 0.000 1.131 149 H CA -0.790 55.068 56.048 -0.316 0.000 1.183 149 H CB 2.427 32.079 29.762 -0.183 0.000 1.637 149 H HN 0.589 nan 8.280 nan 0.000 0.531 150 Y N 1.498 122.045 120.300 0.412 0.000 2.462 150 Y HA 0.333 4.883 4.550 0.000 0.000 0.346 150 Y C -0.661 175.105 175.900 -0.224 0.000 0.976 150 Y CA -1.089 57.086 58.100 0.124 0.000 1.044 150 Y CB 2.138 40.591 38.460 -0.011 0.000 1.230 150 Y HN 0.300 nan 8.280 nan 0.000 0.455 151 L N 2.868 123.741 121.223 -0.583 0.000 2.446 151 L HA 0.557 4.897 4.340 0.000 0.000 0.268 151 L C -0.698 175.871 176.870 -0.501 0.000 0.975 151 L CA -0.396 53.907 54.840 -0.895 0.000 0.848 151 L CB 1.418 42.240 42.059 -2.061 0.000 1.225 151 L HN 0.651 nan 8.230 nan 0.000 0.410 152 T N 5.343 119.748 114.554 -0.248 0.000 2.907 152 T HA 0.611 4.961 4.350 0.000 0.000 0.298 152 T C -0.441 174.252 174.700 -0.011 0.000 1.017 152 T CA 0.254 62.287 62.100 -0.112 0.000 1.118 152 T CB 0.346 69.155 68.868 -0.098 0.000 0.948 152 T HN 0.522 nan 8.240 nan 0.000 0.531 153 F N 0.767 120.551 119.950 -0.277 0.000 2.713 153 F HA 0.716 5.244 4.527 0.000 0.000 0.311 153 F C -2.414 173.316 175.800 -0.116 0.000 1.141 153 F CA -2.071 55.812 58.000 -0.195 0.000 0.939 153 F CB 0.771 39.559 39.000 -0.355 0.000 1.325 153 F HN 0.335 nan 8.300 nan 0.000 0.453 154 L N 3.716 124.805 121.223 -0.223 0.000 2.294 154 L HA 0.660 5.001 4.340 0.000 0.000 0.283 154 L C -2.533 174.213 176.870 -0.206 0.000 1.015 154 L CA -2.379 52.274 54.840 -0.311 0.000 0.831 154 L CB 1.055 43.054 42.059 -0.100 0.000 1.217 154 L HN 0.417 nan 8.230 nan 0.000 0.420 155 P HA 0.140 nan 4.420 nan 0.000 0.263 155 P C -1.038 176.324 177.300 0.102 0.000 1.195 155 P CA 0.183 63.247 63.100 -0.060 0.000 0.762 155 P CB 0.629 32.116 31.700 -0.355 0.000 0.799 156 S N 0.842 116.720 115.700 0.296 0.000 2.599 156 S HA 0.489 4.959 4.470 0.000 0.000 0.287 156 S C 1.158 175.987 174.600 0.380 0.000 1.105 156 S CA -0.013 58.350 58.200 0.271 0.000 0.899 156 S CB 1.153 64.481 63.200 0.212 0.000 1.100 156 S HN 0.407 nan 8.310 nan 0.000 0.482 157 T N -0.057 114.684 114.554 0.311 0.000 2.770 157 T HA -0.009 4.341 4.350 0.000 0.000 0.258 157 T C 0.999 175.818 174.700 0.198 0.000 1.039 157 T CA 1.597 63.857 62.100 0.267 0.000 1.143 157 T CB -1.168 67.787 68.868 0.145 0.000 0.866 157 T HN 0.597 nan 8.240 nan 0.000 0.428 158 D N 2.001 122.497 120.400 0.161 0.000 2.123 158 D HA -0.006 4.634 4.640 0.000 0.000 0.196 158 D C 0.695 177.130 176.300 0.225 0.000 0.992 158 D CA 0.993 55.083 54.000 0.149 0.000 0.833 158 D CB -0.528 40.343 40.800 0.118 0.000 0.954 158 D HN 0.417 nan 8.370 nan 0.000 0.455 159 D N -0.916 119.608 120.400 0.205 0.000 2.354 159 D HA 0.254 4.894 4.640 0.000 0.000 0.238 159 D C -0.069 176.384 176.300 0.255 0.000 1.250 159 D CA 0.339 54.419 54.000 0.135 0.000 0.911 159 D CB 0.403 41.183 40.800 -0.032 0.000 1.163 159 D HN 0.129 nan 8.370 nan 0.000 0.456 160 F N -1.846 117.947 119.950 -0.261 0.000 2.654 160 F HA 0.496 5.023 4.527 0.000 0.000 0.314 160 F C -1.737 173.842 175.800 -0.368 0.000 1.116 160 F CA -1.195 56.707 58.000 -0.164 0.000 1.017 160 F CB 0.541 39.549 39.000 0.013 0.000 1.285 160 F HN 0.130 nan 8.300 nan 0.000 0.448 161 Y N 0.386 120.725 120.300 0.065 0.000 2.659 161 Y HA 0.790 5.340 4.550 0.000 0.000 0.333 161 Y C -0.681 175.153 175.900 -0.109 0.000 1.064 161 Y CA -0.907 57.179 58.100 -0.024 0.000 1.141 161 Y CB 1.659 40.155 38.460 0.060 0.000 1.316 161 Y HN 0.632 nan 8.280 nan 0.000 0.509 162 D N -0.866 119.655 120.400 0.203 0.000 2.609 162 D HA 0.342 4.982 4.640 0.000 0.000 0.239 162 D C -1.796 174.553 176.300 0.081 0.000 1.229 162 D CA -0.359 53.698 54.000 0.094 0.000 0.808 162 D CB 2.351 43.191 40.800 0.066 0.000 1.448 162 D HN 0.598 nan 8.370 nan 0.000 0.433 163 c N 1.651 120.194 118.600 -0.096 0.000 2.346 163 c HA 0.487 5.057 4.570 0.000 0.000 0.326 163 c C -0.807 173.102 174.090 -0.303 0.000 1.224 163 c CA -0.384 55.696 56.329 -0.415 0.000 1.408 163 c CB -0.030 42.058 42.510 -0.705 0.000 2.089 163 c HN 0.409 nan 8.230 nan 0.000 0.456 164 E N 3.867 123.884 120.200 -0.305 0.000 2.146 164 E HA 0.496 4.846 4.350 0.000 0.000 0.282 164 E C -1.000 175.420 176.600 -0.301 0.000 0.989 164 E CA -0.289 55.974 56.400 -0.229 0.000 0.799 164 E CB 1.804 31.412 29.700 -0.153 0.000 1.088 164 E HN 0.546 nan 8.360 nan 0.000 0.397 165 V N 3.683 123.439 119.914 -0.264 0.000 2.443 165 V HA 0.155 4.275 4.120 0.000 0.000 0.293 165 V C -0.497 175.459 176.094 -0.229 0.000 1.021 165 V CA -0.808 61.308 62.300 -0.305 0.000 0.848 165 V CB 1.717 33.332 31.823 -0.346 0.000 0.998 165 V HN 0.615 nan 8.190 nan 0.000 0.424 166 D N 3.327 123.587 120.400 -0.233 0.000 2.349 166 D HA 0.392 5.032 4.640 0.000 0.000 0.232 166 D C -1.122 175.055 176.300 -0.206 0.000 1.071 166 D CA -0.168 53.718 54.000 -0.190 0.000 0.832 166 D CB 1.183 41.871 40.800 -0.186 0.000 1.086 166 D HN 0.655 nan 8.370 nan 0.000 0.504 167 H N 3.173 122.069 119.070 -0.291 0.000 2.768 167 H HA 0.239 4.796 4.556 0.000 0.000 0.371 167 H C 0.262 175.490 175.328 -0.167 0.000 1.151 167 H CA -0.741 55.123 56.048 -0.307 0.000 1.165 167 H CB 0.852 30.460 29.762 -0.256 0.000 1.722 167 H HN 0.339 nan 8.280 nan 0.000 0.543 168 W N 2.609 123.679 121.300 -0.383 0.000 2.662 168 W HA 0.015 4.675 4.660 0.000 0.000 0.249 168 W C 1.214 177.527 176.519 -0.344 0.000 1.251 168 W CA 1.345 58.498 57.345 -0.320 0.000 1.277 168 W CB -0.669 28.631 29.460 -0.267 0.000 1.140 168 W HN 0.805 nan 8.180 nan 0.000 0.645 169 G N -0.444 108.180 108.800 -0.294 0.000 3.088 169 G HA2 0.293 4.253 3.960 0.000 0.000 0.217 169 G HA3 0.293 4.253 3.960 0.000 0.000 0.217 169 G C 0.070 174.964 174.900 -0.010 0.000 1.159 169 G CA -0.198 44.839 45.100 -0.105 0.000 0.760 169 G HN -0.028 nan 8.290 nan 0.000 0.550 170 L N 0.043 121.260 121.223 -0.011 0.000 2.365 170 L HA 0.378 4.718 4.340 0.000 0.000 0.273 170 L C 0.931 177.803 176.870 0.003 0.000 1.000 170 L CA -0.738 54.103 54.840 0.001 0.000 0.819 170 L CB 2.399 44.453 42.059 -0.008 0.000 1.284 170 L HN 0.094 nan 8.230 nan 0.000 0.418 171 E N 1.629 121.832 120.200 0.005 0.000 2.031 171 E HA -0.166 4.185 4.350 0.000 0.000 0.193 171 E C -0.160 176.442 176.600 0.003 0.000 0.994 171 E CA 1.249 57.654 56.400 0.008 0.000 0.800 171 E CB 0.168 29.871 29.700 0.006 0.000 0.752 171 E HN 0.655 nan 8.360 nan 0.000 0.447 172 E N 0.804 121.001 120.200 -0.006 0.000 2.288 172 E HA 0.397 4.747 4.350 0.000 0.000 0.268 172 E C -2.763 173.821 176.600 -0.028 0.000 0.885 172 E CA -2.705 53.687 56.400 -0.013 0.000 0.767 172 E CB 1.498 31.192 29.700 -0.009 0.000 1.220 172 E HN -0.269 nan 8.360 nan 0.000 0.427 173 P HA -0.128 nan 4.420 nan 0.000 0.269 173 P C -1.098 176.168 177.300 -0.057 0.000 1.185 173 P CA -0.033 63.027 63.100 -0.066 0.000 0.769 173 P CB 0.288 31.944 31.700 -0.073 0.000 0.809 174 L N 3.772 124.949 121.223 -0.077 0.000 2.287 174 L HA 0.367 4.707 4.340 0.000 0.000 0.287 174 L C -0.082 176.742 176.870 -0.077 0.000 1.022 174 L CA -0.075 54.727 54.840 -0.063 0.000 0.814 174 L CB 0.608 42.627 42.059 -0.067 0.000 1.217 174 L HN 0.262 nan 8.230 nan 0.000 0.420 175 R N 4.997 125.474 120.500 -0.037 0.000 2.320 175 R HA 0.465 4.806 4.340 0.000 0.000 0.319 175 R C -0.691 175.626 176.300 0.029 0.000 0.969 175 R CA -0.980 55.106 56.100 -0.023 0.000 0.857 175 R CB 1.163 31.470 30.300 0.010 0.000 1.160 175 R HN 0.340 nan 8.270 nan 0.000 0.491 176 K N 1.713 122.122 120.400 0.016 0.000 2.126 176 K HA 0.234 4.554 4.320 0.000 0.000 0.257 176 K C -0.524 176.182 176.600 0.178 0.000 1.007 176 K CA -0.500 55.839 56.287 0.086 0.000 0.928 176 K CB 1.134 33.667 32.500 0.056 0.000 1.013 176 K HN 0.541 nan 8.250 nan 0.000 0.473 177 H N -0.815 118.340 119.070 0.142 0.000 2.690 177 H HA 0.457 5.013 4.556 0.000 0.000 0.368 177 H C -1.723 173.796 175.328 0.319 0.000 1.150 177 H CA -0.639 55.535 56.048 0.211 0.000 1.174 177 H CB 1.306 31.155 29.762 0.145 0.000 1.684 177 H HN 0.588 nan 8.280 nan 0.000 0.538 178 W N 5.431 126.719 121.300 -0.019 0.000 3.405 178 W HA 0.318 4.978 4.660 0.000 0.000 0.329 178 W C -1.849 174.778 176.519 0.179 0.000 1.142 178 W CA -0.411 57.025 57.345 0.152 0.000 1.235 178 W CB 1.247 30.776 29.460 0.115 0.000 1.341 178 W HN 0.729 nan 8.180 nan 0.000 0.481 179 E N 5.865 125.702 120.200 -0.605 0.000 2.390 179 E HA 0.390 4.740 4.350 0.000 0.000 0.277 179 E C -1.622 174.497 176.600 -0.801 0.000 0.939 179 E CA -0.944 55.174 56.400 -0.470 0.000 0.769 179 E CB 2.237 31.991 29.700 0.090 0.000 1.251 179 E HN 0.416 nan 8.360 nan 0.000 0.450 180 F N 0.000 119.589 119.950 -0.601 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 57.809 58.000 -0.319 0.000 1.383 180 F CB 0.000 39.020 39.000 0.034 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574