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 1dq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 1.762 122.156 120.400 -0.010 0.000 2.419 2 D HA 0.343 4.984 4.640 0.001 0.000 0.236 2 D C -0.035 176.272 176.300 0.012 0.000 1.165 2 D CA 1.127 55.120 54.000 -0.012 0.000 0.882 2 D CB 0.615 41.383 40.800 -0.054 0.000 1.201 2 D HN 0.161 nan 8.370 nan 0.000 0.443 3 T N 2.516 117.084 114.554 0.024 0.000 2.743 3 T HA 0.398 4.749 4.350 0.001 0.000 0.292 3 T C 0.096 174.826 174.700 0.051 0.000 0.972 3 T CA -0.601 61.527 62.100 0.047 0.000 0.967 3 T CB 0.497 69.394 68.868 0.048 0.000 0.926 3 T HN 0.111 nan 8.240 nan 0.000 0.459 4 I N 3.766 124.381 120.570 0.075 0.000 2.465 4 I HA 0.495 4.665 4.170 0.001 0.000 0.291 4 I C -0.357 175.845 176.117 0.141 0.000 1.014 4 I CA -0.980 60.361 61.300 0.068 0.000 1.093 4 I CB 1.894 39.846 38.000 -0.080 0.000 1.267 4 I HN 0.293 nan 8.210 nan 0.000 0.431 5 V N 5.078 125.067 119.914 0.126 0.000 2.531 5 V HA 0.855 4.975 4.120 0.001 0.000 0.301 5 V C -0.051 176.137 176.094 0.157 0.000 1.034 5 V CA -0.409 61.981 62.300 0.150 0.000 0.865 5 V CB 1.776 33.674 31.823 0.125 0.000 0.995 5 V HN 0.931 nan 8.190 nan 0.000 0.424 6 A N 4.306 127.244 122.820 0.198 0.000 2.539 6 A HA 0.898 5.219 4.320 0.001 0.000 0.296 6 A C -1.433 176.288 177.584 0.229 0.000 1.073 6 A CA -0.575 51.583 52.037 0.200 0.000 0.700 6 A CB 2.251 21.348 19.000 0.162 0.000 1.296 6 A HN 0.598 nan 8.150 nan 0.000 0.405 7 V N 2.500 122.578 119.914 0.272 0.000 2.334 7 V HA 0.376 4.497 4.120 0.001 0.000 0.281 7 V C -0.149 176.049 176.094 0.173 0.000 1.016 7 V CA -0.325 62.120 62.300 0.242 0.000 0.832 7 V CB 1.000 33.013 31.823 0.316 0.000 0.999 7 V HN 0.982 nan 8.190 nan 0.000 0.439 8 E N 5.264 125.524 120.200 0.101 0.000 2.204 8 E HA 0.654 5.005 4.350 0.001 0.000 0.276 8 E C -1.310 175.239 176.600 -0.085 0.000 0.974 8 E CA -0.975 55.446 56.400 0.035 0.000 0.815 8 E CB 1.899 31.638 29.700 0.065 0.000 1.119 8 E HN 0.351 nan 8.360 nan 0.000 0.393 9 L N 3.062 124.189 121.223 -0.161 0.000 2.321 9 L HA 0.218 4.559 4.340 0.001 0.000 0.272 9 L C -0.559 176.282 176.870 -0.048 0.000 1.050 9 L CA -0.198 54.424 54.840 -0.365 0.000 0.893 9 L CB 0.778 42.459 42.059 -0.629 0.000 1.272 9 L HN 0.622 nan 8.230 nan 0.000 0.435 10 D N 1.075 121.432 120.400 -0.073 0.000 2.365 10 D HA 0.096 4.736 4.640 0.001 0.000 0.237 10 D C 1.204 177.551 176.300 0.078 0.000 1.190 10 D CA 0.123 54.062 54.000 -0.101 0.000 0.867 10 D CB 1.349 41.831 40.800 -0.531 0.000 1.050 10 D HN 0.611 nan 8.370 nan 0.000 0.491 11 T N 1.248 115.910 114.554 0.181 0.000 3.014 11 T HA -0.056 4.295 4.350 0.001 0.000 0.263 11 T C 0.730 175.510 174.700 0.133 0.000 1.078 11 T CA 0.352 62.548 62.100 0.162 0.000 1.135 11 T CB -0.026 68.942 68.868 0.167 0.000 0.895 11 T HN 0.344 nan 8.240 nan 0.000 0.480 12 Y N 4.042 124.355 120.300 0.021 0.000 2.447 12 Y HA 0.438 4.988 4.550 0.001 0.000 0.325 12 Y C -2.767 173.142 175.900 0.015 0.000 0.976 12 Y CA -3.358 54.736 58.100 -0.008 0.000 1.280 12 Y CB 1.602 40.035 38.460 -0.044 0.000 1.104 12 Y HN 0.007 nan 8.280 nan 0.000 0.486 13 P HA 0.096 nan 4.420 nan 0.000 0.271 13 P C -1.229 176.069 177.300 -0.003 0.000 1.220 13 P CA 0.040 63.153 63.100 0.023 0.000 0.768 13 P CB 0.914 32.582 31.700 -0.055 0.000 0.848 14 N N 1.215 119.970 118.700 0.093 0.000 2.816 14 N HA 0.099 4.839 4.740 0.001 0.000 0.236 14 N C 1.416 176.929 175.510 0.005 0.000 1.076 14 N CA -0.298 52.804 53.050 0.087 0.000 0.902 14 N CB 0.412 38.967 38.487 0.113 0.000 1.149 14 N HN 0.381 nan 8.380 nan 0.000 0.506 15 T N -2.012 112.519 114.554 -0.037 0.000 2.849 15 T HA -0.250 4.100 4.350 0.001 0.000 0.270 15 T C 1.380 176.054 174.700 -0.043 0.000 1.066 15 T CA 1.314 63.376 62.100 -0.065 0.000 1.130 15 T CB -0.150 68.673 68.868 -0.076 0.000 0.864 15 T HN 0.463 nan 8.240 nan 0.000 0.481 16 D N 2.646 123.035 120.400 -0.019 0.000 2.219 16 D HA -0.107 4.534 4.640 0.001 0.000 0.205 16 D C 1.790 178.077 176.300 -0.021 0.000 0.970 16 D CA 0.901 54.893 54.000 -0.015 0.000 0.851 16 D CB -0.497 40.304 40.800 0.001 0.000 0.943 16 D HN 0.772 nan 8.370 nan 0.000 0.488 17 I N -4.775 115.782 120.570 -0.023 0.000 3.889 17 I HA 0.582 4.753 4.170 0.001 0.000 0.332 17 I C 1.198 177.282 176.117 -0.055 0.000 1.493 17 I CA -0.066 61.213 61.300 -0.035 0.000 1.158 17 I CB 0.647 38.629 38.000 -0.029 0.000 1.117 17 I HN 0.070 nan 8.210 nan 0.000 0.411 18 G N 0.765 109.526 108.800 -0.065 0.000 2.234 18 G HA2 -0.241 3.720 3.960 0.001 0.000 0.235 18 G HA3 -0.241 3.720 3.960 0.001 0.000 0.235 18 G C -0.194 174.626 174.900 -0.133 0.000 0.997 18 G CA 0.042 45.089 45.100 -0.089 0.000 0.623 18 G HN 0.478 nan 8.290 nan 0.000 0.514 19 D N 2.926 123.245 120.400 -0.136 0.000 2.423 19 D HA 0.406 5.047 4.640 0.001 0.000 0.238 19 D C -1.232 174.873 176.300 -0.324 0.000 1.142 19 D CA -0.473 53.384 54.000 -0.239 0.000 0.884 19 D CB 0.962 41.708 40.800 -0.090 0.000 1.199 19 D HN 0.304 nan 8.370 nan 0.000 0.438 20 P HA 0.068 nan 4.420 nan 0.000 0.274 20 P C -0.013 176.905 177.300 -0.636 0.000 1.256 20 P CA -0.418 62.300 63.100 -0.636 0.000 0.795 20 P CB 0.616 31.734 31.700 -0.971 0.000 1.038 21 S N -0.617 114.748 115.700 -0.557 0.000 2.727 21 S HA 0.046 4.517 4.470 0.001 0.000 0.226 21 S C 0.181 174.688 174.600 -0.155 0.000 0.963 21 S CA 0.404 58.438 58.200 -0.276 0.000 0.950 21 S CB -1.255 61.891 63.200 -0.091 0.000 0.779 21 S HN 0.478 nan 8.310 nan 0.000 0.532 22 Y N -2.275 118.044 120.300 0.032 0.000 2.615 22 Y HA 0.704 5.254 4.550 0.001 0.000 0.341 22 Y C -3.468 172.543 175.900 0.185 0.000 1.089 22 Y CA -3.971 54.165 58.100 0.059 0.000 1.049 22 Y CB -0.298 38.193 38.460 0.053 0.000 1.296 22 Y HN -0.269 nan 8.280 nan 0.000 0.470 23 P HA 0.141 nan 4.420 nan 0.000 0.267 23 P C -0.830 176.791 177.300 0.536 0.000 1.200 23 P CA 0.760 64.024 63.100 0.273 0.000 0.772 23 P CB 0.254 31.985 31.700 0.052 0.000 0.855 24 H N 0.888 120.240 119.070 0.470 0.000 2.981 24 H HA 0.506 5.062 4.556 0.001 0.000 0.327 24 H C -0.911 174.605 175.328 0.314 0.000 1.342 24 H CA -1.111 55.207 56.048 0.450 0.000 1.123 24 H CB 0.622 30.570 29.762 0.309 0.000 1.851 24 H HN 0.276 nan 8.280 nan 0.000 0.531 25 I N -0.400 120.325 120.570 0.259 0.000 2.460 25 I HA 0.841 5.012 4.170 0.001 0.000 0.298 25 I C -0.077 176.148 176.117 0.180 0.000 0.989 25 I CA -0.749 60.566 61.300 0.025 0.000 1.173 25 I CB 1.928 39.842 38.000 -0.143 0.000 1.338 25 I HN 0.734 nan 8.210 nan 0.000 0.456 26 G N 5.508 114.390 108.800 0.137 0.000 2.672 26 G HA2 0.708 4.668 3.960 0.001 0.000 0.292 26 G HA3 0.708 4.668 3.960 0.001 0.000 0.292 26 G C -1.373 173.584 174.900 0.095 0.000 1.375 26 G CA -0.836 44.353 45.100 0.149 0.000 0.890 26 G HN 0.636 nan 8.290 nan 0.000 0.476 27 I N 1.578 122.176 120.570 0.047 0.000 2.354 27 I HA 0.248 4.419 4.170 0.001 0.000 0.286 27 I C -1.090 175.017 176.117 -0.016 0.000 1.007 27 I CA -0.755 60.574 61.300 0.048 0.000 1.167 27 I CB 1.791 39.822 38.000 0.052 0.000 1.320 27 I HN 0.223 nan 8.210 nan 0.000 0.458 28 D N 7.878 128.319 120.400 0.068 0.000 2.233 28 D HA 0.410 5.050 4.640 0.001 0.000 0.240 28 D C -0.243 176.120 176.300 0.106 0.000 1.074 28 D CA -0.167 53.869 54.000 0.060 0.000 0.838 28 D CB 2.306 43.216 40.800 0.183 0.000 1.124 28 D HN 0.171 nan 8.370 nan 0.000 0.475 29 I N 2.502 123.098 120.570 0.044 0.000 2.464 29 I HA 0.117 4.287 4.170 0.001 0.000 0.277 29 I C 0.723 176.887 176.117 0.078 0.000 1.040 29 I CA -0.446 60.913 61.300 0.098 0.000 1.153 29 I CB 0.586 38.659 38.000 0.121 0.000 1.274 29 I HN 0.440 nan 8.210 nan 0.000 0.469 30 K N 1.595 122.090 120.400 0.158 0.000 3.274 30 K HA -0.193 4.127 4.320 0.001 0.000 0.300 30 K C 0.219 176.836 176.600 0.029 0.000 1.230 30 K CA 0.953 57.340 56.287 0.166 0.000 0.884 30 K CB -0.858 31.701 32.500 0.097 0.000 1.242 30 K HN 0.622 nan 8.250 nan 0.000 0.467 31 S N -0.810 114.746 115.700 -0.241 0.000 2.537 31 S HA 0.310 4.781 4.470 0.001 0.000 0.271 31 S C 0.208 174.131 174.600 -1.129 0.000 1.148 31 S CA -0.352 57.468 58.200 -0.635 0.000 0.868 31 S CB 2.296 65.317 63.200 -0.297 0.000 1.115 31 S HN 0.063 nan 8.310 nan 0.000 0.461 32 V N 3.944 123.049 119.914 -1.349 0.000 2.970 32 V HA 0.187 4.307 4.120 0.001 0.000 0.260 32 V C 0.957 176.842 176.094 -0.347 0.000 1.100 32 V CA 1.245 63.024 62.300 -0.868 0.000 1.122 32 V CB -0.538 31.016 31.823 -0.448 0.000 0.721 32 V HN 0.720 nan 8.190 nan 0.000 0.483 33 R N 1.640 121.956 120.500 -0.307 0.000 2.429 33 R HA 0.240 4.580 4.340 0.001 0.000 0.302 33 R C 0.464 176.667 176.300 -0.161 0.000 1.268 33 R CA -0.060 55.934 56.100 -0.177 0.000 1.090 33 R CB 0.187 30.398 30.300 -0.148 0.000 1.102 33 R HN 0.361 nan 8.270 nan 0.000 0.522 34 S N 2.824 118.455 115.700 -0.116 0.000 2.599 34 S HA -0.064 4.406 4.470 0.001 0.000 0.303 34 S C 1.233 175.736 174.600 -0.162 0.000 1.267 34 S CA -0.023 58.113 58.200 -0.105 0.000 1.055 34 S CB 0.584 63.766 63.200 -0.029 0.000 0.790 34 S HN 0.446 nan 8.310 nan 0.000 0.500 35 K N 1.374 121.617 120.400 -0.263 0.000 2.217 35 K HA 0.110 4.430 4.320 0.001 0.000 0.202 35 K C 0.513 176.894 176.600 -0.365 0.000 1.051 35 K CA 1.026 57.064 56.287 -0.415 0.000 0.952 35 K CB -0.060 31.878 32.500 -0.937 0.000 0.736 35 K HN 0.478 nan 8.250 nan 0.000 0.453 36 K N 0.152 120.386 120.400 -0.277 0.000 2.542 36 K HA 0.208 4.529 4.320 0.001 0.000 0.259 36 K C -1.348 175.240 176.600 -0.020 0.000 0.932 36 K CA -0.342 55.881 56.287 -0.107 0.000 0.820 36 K CB 1.768 34.237 32.500 -0.051 0.000 1.345 36 K HN 0.047 nan 8.250 nan 0.000 0.432 37 T N -0.427 114.143 114.554 0.026 0.000 2.883 37 T HA 0.935 5.285 4.350 0.001 0.000 0.296 37 T C -1.175 173.609 174.700 0.139 0.000 1.117 37 T CA -0.867 61.285 62.100 0.088 0.000 1.006 37 T CB 1.809 70.671 68.868 -0.009 0.000 1.191 37 T HN 0.647 nan 8.240 nan 0.000 0.508 38 A N 1.095 124.047 122.820 0.220 0.000 2.488 38 A HA 0.711 5.032 4.320 0.001 0.000 0.298 38 A C -0.477 177.311 177.584 0.339 0.000 1.044 38 A CA -1.004 51.168 52.037 0.225 0.000 0.693 38 A CB 1.469 20.564 19.000 0.157 0.000 1.272 38 A HN 1.042 nan 8.150 nan 0.000 0.402 39 K N 1.000 121.564 120.400 0.274 0.000 2.484 39 K HA 0.141 4.461 4.320 0.001 0.000 0.280 39 K C -1.082 175.703 176.600 0.308 0.000 1.013 39 K CA 0.331 56.736 56.287 0.196 0.000 1.029 39 K CB 0.369 32.695 32.500 -0.290 0.000 0.902 39 K HN 0.643 nan 8.250 nan 0.000 0.481 40 W N 5.589 126.983 121.300 0.156 0.000 2.619 40 W HA 0.305 4.965 4.660 0.001 0.000 0.327 40 W C -1.093 175.505 176.519 0.131 0.000 1.027 40 W CA -1.156 56.274 57.345 0.142 0.000 1.233 40 W CB 0.806 30.356 29.460 0.151 0.000 1.370 40 W HN 0.485 nan 8.180 nan 0.000 0.453 41 N N 7.035 125.771 118.700 0.059 0.000 3.124 41 N HA 0.019 4.759 4.740 0.001 0.000 0.284 41 N C 0.383 175.667 175.510 -0.376 0.000 1.209 41 N CA -0.012 52.958 53.050 -0.133 0.000 1.149 41 N CB 0.217 38.694 38.487 -0.017 0.000 1.434 41 N HN 0.445 nan 8.380 nan 0.000 0.529 42 M N 1.159 120.254 119.600 -0.842 0.000 2.251 42 M HA -0.035 4.446 4.480 0.001 0.000 0.343 42 M C -0.381 175.617 176.300 -0.502 0.000 1.245 42 M CA 0.748 55.467 55.300 -0.968 0.000 1.061 42 M CB 0.273 32.089 32.600 -1.306 0.000 1.723 42 M HN 0.277 nan 8.290 nan 0.000 0.449 43 Q N 3.896 123.381 119.800 -0.524 0.000 2.357 43 Q HA 0.261 4.601 4.340 0.001 0.000 0.266 43 Q C -0.598 175.255 176.000 -0.244 0.000 1.021 43 Q CA -0.618 54.883 55.803 -0.504 0.000 0.784 43 Q CB 1.109 29.331 28.738 -0.859 0.000 1.243 43 Q HN 0.595 nan 8.270 nan 0.000 0.465 44 N N 1.191 119.801 118.700 -0.150 0.000 2.440 44 N HA -0.001 4.739 4.740 0.001 0.000 0.265 44 N C 0.806 176.299 175.510 -0.029 0.000 1.239 44 N CA 1.752 54.772 53.050 -0.051 0.000 0.909 44 N CB 0.697 39.153 38.487 -0.052 0.000 1.066 44 N HN 0.936 nan 8.380 nan 0.000 0.474 45 G N 2.265 111.085 108.800 0.034 0.000 2.176 45 G HA2 -0.225 3.735 3.960 0.001 0.000 0.253 45 G HA3 -0.225 3.735 3.960 0.001 0.000 0.253 45 G C -0.112 174.811 174.900 0.038 0.000 0.979 45 G CA 0.184 45.306 45.100 0.038 0.000 0.641 45 G HN 0.569 nan 8.290 nan 0.000 0.530 46 K N 0.255 120.678 120.400 0.039 0.000 2.156 46 K HA 0.686 5.006 4.320 0.001 0.000 0.250 46 K C 0.291 176.998 176.600 0.178 0.000 0.955 46 K CA -0.866 55.456 56.287 0.058 0.000 0.855 46 K CB 2.101 34.555 32.500 -0.077 0.000 1.101 46 K HN 0.112 nan 8.250 nan 0.000 0.434 47 V N 1.789 121.768 119.914 0.108 0.000 2.488 47 V HA 0.387 4.507 4.120 0.001 0.000 0.277 47 V C 0.868 176.877 176.094 -0.142 0.000 1.046 47 V CA -0.319 61.961 62.300 -0.033 0.000 0.986 47 V CB 0.970 32.772 31.823 -0.036 0.000 0.989 47 V HN 0.858 nan 8.190 nan 0.000 0.475 48 G N 3.273 111.614 108.800 -0.765 0.000 2.597 48 G HA2 0.714 4.674 3.960 0.001 0.000 0.317 48 G HA3 0.714 4.674 3.960 0.001 0.000 0.317 48 G C -0.776 173.485 174.900 -1.065 0.000 1.230 48 G CA -0.496 43.906 45.100 -1.162 0.000 0.996 48 G HN 0.574 nan 8.290 nan 0.000 0.490 49 T N -0.205 113.965 114.554 -0.640 0.000 2.921 49 T HA 0.661 5.012 4.350 0.001 0.000 0.297 49 T C -0.405 174.003 174.700 -0.486 0.000 1.013 49 T CA -0.125 61.686 62.100 -0.482 0.000 0.990 49 T CB 1.668 70.304 68.868 -0.385 0.000 1.023 49 T HN 0.959 nan 8.240 nan 0.000 0.447 50 A N 3.026 125.433 122.820 -0.690 0.000 2.342 50 A HA 0.766 5.087 4.320 0.001 0.000 0.323 50 A C -0.916 176.266 177.584 -0.669 0.000 1.125 50 A CA -0.748 50.867 52.037 -0.703 0.000 0.785 50 A CB 0.795 19.197 19.000 -0.996 0.000 1.221 50 A HN 0.890 nan 8.150 nan 0.000 0.463 51 H N 1.696 120.660 119.070 -0.175 0.000 2.529 51 H HA 0.559 5.116 4.556 0.001 0.000 0.348 51 H C -1.350 173.949 175.328 -0.048 0.000 1.079 51 H CA -0.286 55.709 56.048 -0.088 0.000 1.198 51 H CB 1.656 31.380 29.762 -0.064 0.000 1.521 51 H HN 0.512 nan 8.280 nan 0.000 0.514 52 I N 4.599 125.225 120.570 0.093 0.000 2.498 52 I HA 0.343 4.513 4.170 0.001 0.000 0.290 52 I C 0.076 176.254 176.117 0.101 0.000 1.032 52 I CA -0.555 60.811 61.300 0.110 0.000 1.073 52 I CB 1.975 40.048 38.000 0.122 0.000 1.251 52 I HN 0.441 nan 8.210 nan 0.000 0.426 53 I N 2.916 123.509 120.570 0.039 0.000 2.865 53 I HA 0.729 4.899 4.170 0.001 0.000 0.302 53 I C -1.715 174.293 176.117 -0.182 0.000 1.140 53 I CA -1.030 60.206 61.300 -0.107 0.000 1.021 53 I CB 2.526 40.471 38.000 -0.091 0.000 1.233 53 I HN 0.643 nan 8.210 nan 0.000 0.427 54 Y N 3.552 123.499 120.300 -0.588 0.000 2.604 54 Y HA 0.539 5.090 4.550 0.001 0.000 0.331 54 Y C -2.059 173.590 175.900 -0.419 0.000 1.158 54 Y CA -0.674 57.108 58.100 -0.530 0.000 1.056 54 Y CB 1.914 39.904 38.460 -0.784 0.000 1.330 54 Y HN 0.977 nan 8.280 nan 0.000 0.457 55 N N 0.111 118.141 118.700 -1.115 0.000 2.405 55 N HA 0.315 5.056 4.740 0.001 0.000 0.274 55 N C -0.622 174.372 175.510 -0.860 0.000 1.170 55 N CA -0.236 52.396 53.050 -0.697 0.000 0.848 55 N CB 1.803 40.075 38.487 -0.358 0.000 1.629 55 N HN 0.501 nan 8.380 nan 0.000 0.481 56 S N -0.006 115.488 115.700 -0.344 0.000 2.515 56 S HA -0.061 4.409 4.470 0.001 0.000 0.231 56 S C 1.205 175.737 174.600 -0.114 0.000 0.987 56 S CA 0.747 58.875 58.200 -0.119 0.000 0.936 56 S CB -0.418 62.830 63.200 0.080 0.000 0.766 56 S HN 0.378 nan 8.310 nan 0.000 0.528 57 V N 2.362 122.181 119.914 -0.158 0.000 2.302 57 V HA -0.061 4.059 4.120 0.001 0.000 0.243 57 V C 2.236 178.255 176.094 -0.125 0.000 1.036 57 V CA 1.827 64.060 62.300 -0.111 0.000 1.020 57 V CB -0.567 31.194 31.823 -0.103 0.000 0.657 57 V HN 0.434 nan 8.190 nan 0.000 0.453 58 D N -0.205 120.083 120.400 -0.186 0.000 2.249 58 D HA -0.020 4.621 4.640 0.001 0.000 0.205 58 D C 0.813 177.015 176.300 -0.163 0.000 0.962 58 D CA 0.279 54.181 54.000 -0.165 0.000 0.860 58 D CB -0.161 40.533 40.800 -0.177 0.000 0.955 58 D HN 0.421 nan 8.370 nan 0.000 0.505 59 K N 0.276 120.523 120.400 -0.256 0.000 3.419 59 K HA -0.230 4.091 4.320 0.001 0.000 0.272 59 K C 0.088 176.682 176.600 -0.011 0.000 0.973 59 K CA 0.290 56.512 56.287 -0.108 0.000 0.749 59 K CB -1.204 31.308 32.500 0.021 0.000 1.403 59 K HN 0.128 nan 8.250 nan 0.000 0.456 60 R N 1.373 121.818 120.500 -0.092 0.000 2.514 60 R HA 0.331 4.671 4.340 0.001 0.000 0.296 60 R C -1.499 174.902 176.300 0.170 0.000 1.012 60 R CA -0.929 55.193 56.100 0.037 0.000 0.897 60 R CB 0.960 31.238 30.300 -0.038 0.000 1.184 60 R HN 0.148 nan 8.270 nan 0.000 0.440 61 L N 3.202 124.608 121.223 0.305 0.000 2.257 61 L HA 0.489 4.829 4.340 0.001 0.000 0.290 61 L C -1.152 175.846 176.870 0.213 0.000 1.044 61 L CA 0.454 55.492 54.840 0.330 0.000 0.810 61 L CB 1.604 43.870 42.059 0.345 0.000 1.193 61 L HN 0.551 nan 8.230 nan 0.000 0.425 62 S N 3.467 119.256 115.700 0.148 0.000 2.542 62 S HA 0.967 5.438 4.470 0.001 0.000 0.293 62 S C -0.866 173.798 174.600 0.107 0.000 1.089 62 S CA -0.422 57.844 58.200 0.110 0.000 0.961 62 S CB 1.865 65.099 63.200 0.057 0.000 1.062 62 S HN 0.911 nan 8.310 nan 0.000 0.483 63 A N 1.659 124.534 122.820 0.093 0.000 2.486 63 A HA 0.827 5.147 4.320 0.001 0.000 0.300 63 A C -1.433 176.176 177.584 0.041 0.000 1.048 63 A CA -0.634 51.447 52.037 0.073 0.000 0.696 63 A CB 1.273 20.320 19.000 0.078 0.000 1.278 63 A HN 0.614 nan 8.150 nan 0.000 0.405 64 V N 1.531 121.468 119.914 0.038 0.000 2.656 64 V HA 0.659 4.779 4.120 0.001 0.000 0.307 64 V C -0.624 175.454 176.094 -0.027 0.000 1.051 64 V CA -0.596 61.725 62.300 0.035 0.000 0.893 64 V CB 1.710 33.587 31.823 0.090 0.000 0.999 64 V HN 0.750 nan 8.190 nan 0.000 0.426 65 V N 3.395 123.265 119.914 -0.072 0.000 2.588 65 V HA 0.865 4.986 4.120 0.001 0.000 0.304 65 V C -0.129 175.941 176.094 -0.040 0.000 1.042 65 V CA -0.276 61.930 62.300 -0.157 0.000 0.877 65 V CB 2.016 33.613 31.823 -0.378 0.000 0.996 65 V HN 1.083 nan 8.190 nan 0.000 0.425 66 S N 3.469 119.115 115.700 -0.090 0.000 2.638 66 S HA 0.865 5.336 4.470 0.001 0.000 0.274 66 S C -1.680 172.818 174.600 -0.170 0.000 1.157 66 S CA -0.784 57.408 58.200 -0.013 0.000 0.826 66 S CB 1.997 65.228 63.200 0.051 0.000 1.139 66 S HN 0.425 nan 8.310 nan 0.000 0.474 67 Y N -0.040 120.315 120.300 0.092 0.000 2.545 67 Y HA 0.635 5.186 4.550 0.001 0.000 0.348 67 Y C -2.603 173.314 175.900 0.029 0.000 1.002 67 Y CA -2.076 56.050 58.100 0.043 0.000 1.039 67 Y CB 1.575 40.074 38.460 0.065 0.000 1.271 67 Y HN 0.501 nan 8.280 nan 0.000 0.467 68 P HA 0.120 nan 4.420 nan 0.000 0.269 68 P C -0.593 176.766 177.300 0.098 0.000 1.209 68 P CA 0.460 63.623 63.100 0.105 0.000 0.776 68 P CB 0.290 32.035 31.700 0.076 0.000 0.876 69 N N -1.557 117.185 118.700 0.069 0.000 2.828 69 N HA -0.182 4.559 4.740 0.001 0.000 0.248 69 N C -0.278 175.268 175.510 0.059 0.000 1.044 69 N CA 0.565 53.646 53.050 0.051 0.000 0.851 69 N CB -1.201 37.306 38.487 0.033 0.000 1.136 69 N HN 0.563 nan 8.380 nan 0.000 0.572 70 A N -0.192 122.682 122.820 0.091 0.000 2.515 70 A HA 0.597 4.917 4.320 0.001 0.000 0.296 70 A C -0.971 176.677 177.584 0.108 0.000 1.094 70 A CA -0.694 51.403 52.037 0.100 0.000 0.718 70 A CB 1.315 20.397 19.000 0.137 0.000 1.307 70 A HN 0.065 nan 8.150 nan 0.000 0.408 71 D N 1.110 121.567 120.400 0.096 0.000 2.362 71 D HA 0.436 5.077 4.640 0.001 0.000 0.242 71 D C 0.357 176.734 176.300 0.129 0.000 1.132 71 D CA 0.542 54.597 54.000 0.091 0.000 0.907 71 D CB 1.092 41.934 40.800 0.071 0.000 1.195 71 D HN 0.394 nan 8.370 nan 0.000 0.429 72 S N -0.244 115.522 115.700 0.111 0.000 2.730 72 S HA 0.731 5.201 4.470 0.001 0.000 0.284 72 S C -0.148 174.529 174.600 0.128 0.000 1.153 72 S CA -0.881 57.395 58.200 0.126 0.000 0.995 72 S CB 1.655 64.909 63.200 0.091 0.000 1.058 72 S HN 0.558 nan 8.310 nan 0.000 0.552 73 A N 1.302 124.202 122.820 0.133 0.000 2.350 73 A HA 0.813 5.133 4.320 0.001 0.000 0.324 73 A C -0.143 177.482 177.584 0.069 0.000 1.118 73 A CA -0.740 51.372 52.037 0.125 0.000 0.783 73 A CB 0.999 20.117 19.000 0.196 0.000 1.236 73 A HN 0.851 nan 8.150 nan 0.000 0.457 74 T N -1.602 112.994 114.554 0.069 0.000 2.909 74 T HA 0.713 5.063 4.350 0.001 0.000 0.299 74 T C -1.115 173.627 174.700 0.069 0.000 1.073 74 T CA -0.745 61.388 62.100 0.056 0.000 0.999 74 T CB 1.338 70.236 68.868 0.051 0.000 1.098 74 T HN 1.691 nan 8.240 nan 0.000 0.477 75 V N 1.161 121.118 119.914 0.072 0.000 2.932 75 V HA 0.806 4.926 4.120 0.001 0.000 0.307 75 V C -1.346 174.814 176.094 0.110 0.000 1.147 75 V CA -0.285 62.071 62.300 0.093 0.000 0.951 75 V CB 2.419 34.300 31.823 0.097 0.000 1.031 75 V HN 1.280 nan 8.190 nan 0.000 0.426 76 S N 4.700 120.480 115.700 0.134 0.000 2.569 76 S HA 0.808 5.279 4.470 0.001 0.000 0.280 76 S C -1.952 172.800 174.600 0.254 0.000 1.111 76 S CA -0.486 57.810 58.200 0.159 0.000 0.887 76 S CB 1.935 65.198 63.200 0.104 0.000 1.095 76 S HN 0.861 nan 8.310 nan 0.000 0.476 77 Y N 1.225 121.576 120.300 0.086 0.000 2.441 77 Y HA 0.319 4.870 4.550 0.001 0.000 0.334 77 Y C -1.664 174.295 175.900 0.097 0.000 1.061 77 Y CA -1.027 57.124 58.100 0.085 0.000 1.032 77 Y CB 1.230 39.746 38.460 0.094 0.000 1.266 77 Y HN 0.583 nan 8.280 nan 0.000 0.441 78 D N 5.091 125.217 120.400 -0.458 0.000 2.338 78 D HA 0.356 4.997 4.640 0.001 0.000 0.255 78 D C -0.989 175.040 176.300 -0.452 0.000 1.237 78 D CA 0.615 54.415 54.000 -0.333 0.000 0.883 78 D CB 1.571 42.220 40.800 -0.251 0.000 1.087 78 D HN 0.331 nan 8.370 nan 0.000 0.485 79 V N 2.759 122.609 119.914 -0.105 0.000 2.817 79 V HA 0.132 4.253 4.120 0.001 0.000 0.303 79 V C -1.572 174.621 176.094 0.166 0.000 1.151 79 V CA -0.884 61.426 62.300 0.016 0.000 0.929 79 V CB 2.526 34.439 31.823 0.149 0.000 1.030 79 V HN 0.294 nan 8.190 nan 0.000 0.427 80 D N 5.377 125.852 120.400 0.124 0.000 2.365 80 D HA 0.291 4.931 4.640 0.001 0.000 0.237 80 D C 1.138 177.524 176.300 0.144 0.000 1.190 80 D CA -0.055 54.048 54.000 0.173 0.000 0.867 80 D CB 1.308 42.168 40.800 0.101 0.000 1.050 80 D HN 0.591 nan 8.370 nan 0.000 0.491 81 L N 2.626 123.941 121.223 0.154 0.000 2.265 81 L HA -0.112 4.228 4.340 0.001 0.000 0.215 81 L C 1.325 178.231 176.870 0.060 0.000 1.117 81 L CA 0.682 55.538 54.840 0.027 0.000 0.782 81 L CB -0.019 41.922 42.059 -0.195 0.000 0.914 81 L HN 0.359 nan 8.230 nan 0.000 0.441 82 D N -0.126 120.329 120.400 0.093 0.000 2.269 82 D HA -0.114 4.527 4.640 0.001 0.000 0.208 82 D C 1.582 177.849 176.300 -0.055 0.000 0.963 82 D CA 0.788 54.793 54.000 0.008 0.000 0.864 82 D CB -0.078 40.725 40.800 0.005 0.000 0.936 82 D HN 0.288 nan 8.370 nan 0.000 0.505 83 N N -0.329 118.368 118.700 -0.005 0.000 2.412 83 N HA -0.011 4.729 4.740 0.001 0.000 0.184 83 N C 1.493 177.006 175.510 0.005 0.000 1.101 83 N CA 0.137 53.179 53.050 -0.013 0.000 0.881 83 N CB 0.930 39.422 38.487 0.009 0.000 0.969 83 N HN 0.091 nan 8.380 nan 0.000 0.459 84 V N -0.244 119.683 119.914 0.022 0.000 2.911 84 V HA 0.251 4.372 4.120 0.001 0.000 0.237 84 V C 0.847 176.960 176.094 0.033 0.000 1.156 84 V CA 0.394 62.717 62.300 0.037 0.000 1.180 84 V CB 0.430 32.291 31.823 0.063 0.000 0.932 84 V HN -0.015 nan 8.190 nan 0.000 0.483 85 L N 1.840 123.082 121.223 0.032 0.000 2.352 85 L HA 0.467 4.808 4.340 0.001 0.000 0.269 85 L C -2.163 174.727 176.870 0.034 0.000 1.034 85 L CA -1.720 53.145 54.840 0.041 0.000 0.806 85 L CB 1.105 43.195 42.059 0.052 0.000 1.244 85 L HN 0.122 nan 8.230 nan 0.000 0.447 86 P HA 0.064 nan 4.420 nan 0.000 0.277 86 P C 0.104 177.476 177.300 0.120 0.000 1.271 86 P CA -0.434 62.711 63.100 0.075 0.000 0.795 86 P CB 0.925 32.689 31.700 0.107 0.000 1.101 87 E N -0.130 120.169 120.200 0.165 0.000 2.085 87 E HA -0.155 4.196 4.350 0.001 0.000 0.194 87 E C -0.347 176.337 176.600 0.140 0.000 0.994 87 E CA 1.100 57.637 56.400 0.229 0.000 0.801 87 E CB -0.014 29.907 29.700 0.368 0.000 0.743 87 E HN 0.399 nan 8.360 nan 0.000 0.453 88 W N 0.426 121.852 121.300 0.210 0.000 2.529 88 W HA 0.397 5.057 4.660 0.001 0.000 0.321 88 W C -0.464 176.109 176.519 0.090 0.000 1.047 88 W CA -0.848 56.588 57.345 0.152 0.000 1.216 88 W CB 1.593 31.092 29.460 0.065 0.000 1.357 88 W HN -0.150 nan 8.180 nan 0.000 0.489 89 V N 0.335 120.434 119.914 0.309 0.000 3.156 89 V HA 0.700 4.821 4.120 0.001 0.000 0.310 89 V C -0.807 175.357 176.094 0.117 0.000 1.234 89 V CA -1.783 60.612 62.300 0.159 0.000 1.065 89 V CB 2.211 34.080 31.823 0.077 0.000 1.088 89 V HN 0.556 nan 8.190 nan 0.000 0.451 90 R N 0.081 120.590 120.500 0.015 0.000 2.750 90 R HA 0.837 5.177 4.340 0.001 0.000 0.281 90 R C -1.166 175.013 176.300 -0.201 0.000 0.972 90 R CA -0.562 55.514 56.100 -0.041 0.000 0.912 90 R CB 2.321 32.596 30.300 -0.041 0.000 1.187 90 R HN 1.017 nan 8.270 nan 0.000 0.464 91 V N -0.938 118.830 119.914 -0.243 0.000 2.769 91 V HA 1.024 5.144 4.120 0.001 0.000 0.312 91 V C 0.009 175.886 176.094 -0.361 0.000 1.058 91 V CA -0.369 61.658 62.300 -0.455 0.000 0.952 91 V CB 1.661 33.198 31.823 -0.477 0.000 1.019 91 V HN 0.921 nan 8.190 nan 0.000 0.445 92 G N 2.002 110.290 108.800 -0.854 0.000 2.554 92 G HA2 0.620 4.580 3.960 0.001 0.000 0.306 92 G HA3 0.620 4.580 3.960 0.001 0.000 0.306 92 G C -1.960 172.437 174.900 -0.839 0.000 1.320 92 G CA -0.990 43.706 45.100 -0.674 0.000 0.800 92 G HN 0.884 nan 8.290 nan 0.000 0.481 93 L N 0.348 121.246 121.223 -0.542 0.000 2.362 93 L HA 0.796 5.137 4.340 0.001 0.000 0.271 93 L C -0.064 176.771 176.870 -0.058 0.000 1.002 93 L CA -0.853 53.734 54.840 -0.421 0.000 0.818 93 L CB 2.239 43.827 42.059 -0.786 0.000 1.298 93 L HN 0.572 nan 8.230 nan 0.000 0.420 94 S N 1.199 116.864 115.700 -0.058 0.000 2.569 94 S HA 0.958 5.429 4.470 0.001 0.000 0.280 94 S C -1.382 173.134 174.600 -0.141 0.000 1.111 94 S CA -0.214 57.917 58.200 -0.115 0.000 0.887 94 S CB 2.047 65.084 63.200 -0.272 0.000 1.095 94 S HN 0.806 nan 8.310 nan 0.000 0.476 95 A N 1.684 124.428 122.820 -0.126 0.000 2.612 95 A HA 0.878 5.198 4.320 0.001 0.000 0.293 95 A C -0.846 176.695 177.584 -0.072 0.000 1.075 95 A CA -0.376 51.609 52.037 -0.087 0.000 0.680 95 A CB 1.256 20.214 19.000 -0.071 0.000 1.279 95 A HN 1.616 nan 8.150 nan 0.000 0.411 96 S N -0.551 115.123 115.700 -0.042 0.000 2.596 96 S HA 0.926 5.396 4.470 0.001 0.000 0.270 96 S C -0.471 174.124 174.600 -0.009 0.000 1.155 96 S CA 0.046 58.226 58.200 -0.034 0.000 0.827 96 S CB 1.499 64.674 63.200 -0.043 0.000 1.130 96 S HN 2.181 nan 8.310 nan 0.000 0.467 97 T N -2.083 112.464 114.554 -0.012 0.000 2.883 97 T HA 0.923 5.274 4.350 0.001 0.000 0.296 97 T C 0.326 175.015 174.700 -0.018 0.000 1.117 97 T CA -0.215 61.885 62.100 -0.001 0.000 1.006 97 T CB 1.311 70.182 68.868 0.006 0.000 1.191 97 T HN 1.337 nan 8.240 nan 0.000 0.508 98 G N -0.141 108.645 108.800 -0.023 0.000 3.418 98 G HA2 0.440 4.401 3.960 0.001 0.000 0.179 98 G HA3 0.440 4.401 3.960 0.001 0.000 0.179 98 G C 0.543 175.404 174.900 -0.065 0.000 1.212 98 G CA -0.661 44.413 45.100 -0.043 0.000 0.935 98 G HN 0.689 nan 8.290 nan 0.000 0.716 99 L N -0.256 120.908 121.223 -0.098 0.000 2.141 99 L HA 0.176 4.516 4.340 0.001 0.000 0.209 99 L C 0.574 177.247 176.870 -0.328 0.000 1.094 99 L CA 0.750 55.462 54.840 -0.214 0.000 0.763 99 L CB -0.273 41.626 42.059 -0.268 0.000 0.908 99 L HN 0.218 nan 8.230 nan 0.000 0.437 100 Y N 0.447 120.666 120.300 -0.134 0.000 2.376 100 Y HA 0.370 4.920 4.550 0.001 0.000 0.325 100 Y C 0.376 176.248 175.900 -0.048 0.000 1.199 100 Y CA -0.746 57.305 58.100 -0.081 0.000 1.206 100 Y CB 1.084 39.463 38.460 -0.135 0.000 1.229 100 Y HN -0.052 nan 8.280 nan 0.000 0.480 101 K N 0.623 121.113 120.400 0.150 0.000 2.430 101 K HA 0.796 5.116 4.320 0.001 0.000 0.268 101 K C -1.662 175.002 176.600 0.107 0.000 1.043 101 K CA -1.033 55.309 56.287 0.092 0.000 0.899 101 K CB 3.243 35.769 32.500 0.043 0.000 1.472 101 K HN 0.774 nan 8.250 nan 0.000 0.451 102 E N -0.399 119.850 120.200 0.082 0.000 2.403 102 E HA 0.132 4.483 4.350 0.001 0.000 0.280 102 E C -1.410 175.234 176.600 0.073 0.000 1.101 102 E CA -0.987 55.465 56.400 0.088 0.000 0.856 102 E CB 1.132 30.899 29.700 0.111 0.000 1.303 102 E HN 0.718 nan 8.360 nan 0.000 0.441 103 T N -0.460 114.143 114.554 0.080 0.000 2.910 103 T HA 0.421 4.771 4.350 0.001 0.000 0.293 103 T C -0.154 174.602 174.700 0.094 0.000 1.015 103 T CA -0.614 61.530 62.100 0.072 0.000 1.094 103 T CB 0.267 69.179 68.868 0.074 0.000 0.968 103 T HN 0.508 nan 8.240 nan 0.000 0.521 104 N N 1.241 119.982 118.700 0.068 0.000 2.813 104 N HA 0.262 5.002 4.740 0.001 0.000 0.282 104 N C -1.072 174.471 175.510 0.056 0.000 1.748 104 N CA -0.530 52.563 53.050 0.072 0.000 0.860 104 N CB 0.978 39.477 38.487 0.021 0.000 1.204 104 N HN 0.600 nan 8.380 nan 0.000 0.490 105 T N 1.431 116.048 114.554 0.106 0.000 2.780 105 T HA 0.312 4.663 4.350 0.001 0.000 0.294 105 T C 0.189 174.970 174.700 0.136 0.000 0.949 105 T CA -0.167 61.984 62.100 0.086 0.000 1.074 105 T CB 0.970 69.897 68.868 0.098 0.000 0.910 105 T HN 0.115 nan 8.240 nan 0.000 0.501 106 I N 4.723 125.323 120.570 0.050 0.000 2.330 106 I HA 0.224 4.394 4.170 0.001 0.000 0.289 106 I C 0.410 176.634 176.117 0.179 0.000 1.001 106 I CA -0.614 60.758 61.300 0.119 0.000 1.193 106 I CB 1.343 39.315 38.000 -0.048 0.000 1.345 106 I HN 0.537 nan 8.210 nan 0.000 0.461 107 L N 4.527 125.922 121.223 0.287 0.000 2.416 107 L HA 0.112 4.453 4.340 0.001 0.000 0.216 107 L C 0.847 177.994 176.870 0.461 0.000 1.098 107 L CA 0.653 55.687 54.840 0.323 0.000 0.840 107 L CB -0.259 41.926 42.059 0.209 0.000 0.981 107 L HN 0.792 nan 8.230 nan 0.000 0.462 108 S N -2.757 113.256 115.700 0.522 0.000 2.567 108 S HA 0.554 5.024 4.470 0.001 0.000 0.270 108 S C -2.120 172.906 174.600 0.711 0.000 1.152 108 S CA -0.781 57.746 58.200 0.546 0.000 0.835 108 S CB 1.601 64.999 63.200 0.330 0.000 1.115 108 S HN 0.094 nan 8.310 nan 0.000 0.459 109 W N 2.487 124.076 121.300 0.480 0.000 3.615 109 W HA 0.664 5.324 4.660 0.001 0.000 0.319 109 W C -1.454 175.306 176.519 0.402 0.000 1.172 109 W CA -0.215 57.435 57.345 0.510 0.000 1.240 109 W CB 1.402 31.253 29.460 0.652 0.000 1.313 109 W HN 1.315 nan 8.180 nan 0.000 0.487 110 S N 4.548 120.431 115.700 0.305 0.000 2.570 110 S HA 0.903 5.373 4.470 0.001 0.000 0.286 110 S C -1.589 172.828 174.600 -0.305 0.000 1.099 110 S CA -0.651 57.448 58.200 -0.169 0.000 0.913 110 S CB 2.773 65.958 63.200 -0.024 0.000 1.085 110 S HN 0.697 nan 8.310 nan 0.000 0.480 111 F N 0.542 119.892 119.950 -0.999 0.000 2.615 111 F HA 0.641 5.169 4.527 0.001 0.000 0.312 111 F C -1.335 174.115 175.800 -0.584 0.000 1.119 111 F CA 0.014 57.520 58.000 -0.824 0.000 0.979 111 F CB 2.072 40.293 39.000 -1.298 0.000 1.266 111 F HN 0.751 nan 8.300 nan 0.000 0.444 112 T N 3.657 117.689 114.554 -0.869 0.000 2.881 112 T HA 0.545 4.895 4.350 0.001 0.000 0.290 112 T C -1.374 172.906 174.700 -0.700 0.000 1.000 112 T CA -0.741 61.063 62.100 -0.493 0.000 0.978 112 T CB 1.646 70.398 68.868 -0.194 0.000 0.997 112 T HN 0.566 nan 8.240 nan 0.000 0.443 113 S N 2.399 117.889 115.700 -0.350 0.000 2.538 113 S HA 0.709 5.180 4.470 0.001 0.000 0.288 113 S C -1.363 173.234 174.600 -0.005 0.000 1.108 113 S CA -0.792 57.339 58.200 -0.116 0.000 0.971 113 S CB 0.670 63.956 63.200 0.144 0.000 1.041 113 S HN 0.596 nan 8.310 nan 0.000 0.483 114 K N 3.123 123.531 120.400 0.015 0.000 2.468 114 K HA 0.551 4.872 4.320 0.001 0.000 0.252 114 K C -1.535 175.063 176.600 -0.003 0.000 0.932 114 K CA -0.589 55.698 56.287 0.000 0.000 0.794 114 K CB 2.044 34.527 32.500 -0.029 0.000 1.241 114 K HN 0.479 nan 8.250 nan 0.000 0.428 115 L N 3.372 124.579 121.223 -0.027 0.000 2.372 115 L HA 0.398 4.739 4.340 0.001 0.000 0.273 115 L C -0.973 175.852 176.870 -0.075 0.000 0.989 115 L CA -0.673 54.120 54.840 -0.077 0.000 0.841 115 L CB 1.454 43.430 42.059 -0.138 0.000 1.225 115 L HN 0.443 nan 8.230 nan 0.000 0.414 116 K N 2.447 122.799 120.400 -0.080 0.000 2.240 116 K HA 0.388 4.709 4.320 0.001 0.000 0.271 116 K C 0.006 176.551 176.600 -0.092 0.000 1.018 116 K CA -0.388 55.856 56.287 -0.072 0.000 0.874 116 K CB 1.857 34.318 32.500 -0.064 0.000 1.098 116 K HN 0.573 nan 8.250 nan 0.000 0.458 117 S N 0.703 116.353 115.700 -0.083 0.000 2.681 117 S HA 0.059 4.530 4.470 0.001 0.000 0.270 117 S C 0.883 175.438 174.600 -0.075 0.000 1.209 117 S CA -0.667 57.478 58.200 -0.092 0.000 0.988 117 S CB 0.725 63.876 63.200 -0.080 0.000 1.006 117 S HN 0.798 nan 8.310 nan 0.000 0.558 118 N N -0.086 118.571 118.700 -0.072 0.000 2.515 118 N HA -0.004 4.737 4.740 0.001 0.000 0.185 118 N C -0.058 175.422 175.510 -0.050 0.000 1.109 118 N CA -0.114 52.901 53.050 -0.059 0.000 0.903 118 N CB -0.006 38.450 38.487 -0.052 0.000 0.969 118 N HN 0.326 nan 8.380 nan 0.000 0.450 119 S N 0.484 116.159 115.700 -0.043 0.000 2.580 119 S HA 0.019 4.489 4.470 0.001 0.000 0.274 119 S C 0.219 174.799 174.600 -0.034 0.000 1.329 119 S CA -0.612 57.572 58.200 -0.027 0.000 1.036 119 S CB 1.458 64.651 63.200 -0.012 0.000 0.919 119 S HN 0.267 nan 8.310 nan 0.000 0.515 120 T N 1.779 116.315 114.554 -0.029 0.000 2.867 120 T HA 0.053 4.403 4.350 0.001 0.000 0.297 120 T C 0.282 174.991 174.700 0.014 0.000 0.989 120 T CA 0.596 62.657 62.100 -0.065 0.000 1.159 120 T CB -0.626 68.227 68.868 -0.026 0.000 0.928 120 T HN 0.808 nan 8.240 nan 0.000 0.538 121 H N 0.855 119.913 119.070 -0.020 0.000 2.861 121 H HA -0.141 4.415 4.556 0.001 0.000 0.289 121 H C 0.058 175.376 175.328 -0.018 0.000 1.176 121 H CA 0.866 56.903 56.048 -0.019 0.000 1.146 121 H CB -1.072 28.681 29.762 -0.015 0.000 1.330 121 H HN 0.576 nan 8.280 nan 0.000 0.379 122 E N 1.273 121.503 120.200 0.050 0.000 1.964 122 E HA 0.201 4.552 4.350 0.001 0.000 0.264 122 E C -0.551 176.053 176.600 0.007 0.000 1.120 122 E CA -0.097 56.319 56.400 0.027 0.000 1.061 122 E CB 0.489 30.191 29.700 0.002 0.000 1.190 122 E HN 0.250 nan 8.360 nan 0.000 0.459 123 T N 2.827 117.395 114.554 0.023 0.000 2.770 123 T HA 0.428 4.778 4.350 0.001 0.000 0.283 123 T C -0.427 174.285 174.700 0.020 0.000 0.988 123 T CA -0.922 61.183 62.100 0.008 0.000 0.957 123 T CB 0.729 69.603 68.868 0.011 0.000 0.930 123 T HN 0.163 nan 8.240 nan 0.000 0.443 124 N N 1.733 120.443 118.700 0.016 0.000 2.430 124 N HA 0.787 5.527 4.740 0.001 0.000 0.292 124 N C -0.841 174.696 175.510 0.046 0.000 1.051 124 N CA -0.437 52.639 53.050 0.045 0.000 0.917 124 N CB 1.638 40.160 38.487 0.058 0.000 1.164 124 N HN 0.861 nan 8.380 nan 0.000 0.484 125 A N 1.048 123.910 122.820 0.070 0.000 2.572 125 A HA 0.754 5.074 4.320 0.001 0.000 0.295 125 A C -1.916 175.736 177.584 0.114 0.000 1.072 125 A CA -0.500 51.578 52.037 0.069 0.000 0.691 125 A CB 1.186 20.206 19.000 0.032 0.000 1.291 125 A HN 0.526 nan 8.150 nan 0.000 0.404 126 L N 1.147 122.447 121.223 0.128 0.000 2.436 126 L HA 0.850 5.191 4.340 0.001 0.000 0.268 126 L C -1.162 175.790 176.870 0.137 0.000 0.974 126 L CA -0.061 54.888 54.840 0.182 0.000 0.826 126 L CB 2.084 44.314 42.059 0.284 0.000 1.291 126 L HN 1.011 nan 8.230 nan 0.000 0.406 127 H N 4.078 123.145 119.070 -0.006 0.000 2.947 127 H HA 0.699 5.255 4.556 0.001 0.000 0.354 127 H C -1.911 173.332 175.328 -0.141 0.000 1.085 127 H CA -0.621 55.336 56.048 -0.152 0.000 1.253 127 H CB 1.318 30.992 29.762 -0.147 0.000 1.757 127 H HN 0.522 nan 8.280 nan 0.000 0.523 128 F N 3.185 122.521 119.950 -1.024 0.000 2.599 128 F HA 0.655 5.182 4.527 0.001 0.000 0.311 128 F C -1.562 173.561 175.800 -1.128 0.000 1.076 128 F CA -1.362 55.995 58.000 -1.072 0.000 0.937 128 F CB 1.850 40.129 39.000 -1.202 0.000 1.282 128 F HN 0.594 nan 8.300 nan 0.000 0.460 129 M N 3.741 122.929 119.600 -0.687 0.000 2.271 129 M HA 0.607 5.088 4.480 0.001 0.000 0.285 129 M C -2.535 173.491 176.300 -0.456 0.000 1.059 129 M CA -0.295 54.745 55.300 -0.434 0.000 0.940 129 M CB 1.634 34.093 32.600 -0.235 0.000 1.636 129 M HN 0.663 nan 8.290 nan 0.000 0.460 130 F N 4.012 123.932 119.950 -0.050 0.000 2.427 130 F HA 0.462 4.989 4.527 0.001 0.000 0.348 130 F C 0.722 176.419 175.800 -0.171 0.000 1.125 130 F CA -0.544 57.313 58.000 -0.239 0.000 0.989 130 F CB 1.202 39.891 39.000 -0.520 0.000 1.165 130 F HN 0.624 nan 8.300 nan 0.000 0.442 131 N N 1.727 120.434 118.700 0.012 0.000 2.184 131 N HA 0.043 4.784 4.740 0.001 0.000 0.206 131 N C -0.469 175.071 175.510 0.050 0.000 1.151 131 N CA 0.305 53.397 53.050 0.070 0.000 0.878 131 N CB 0.878 39.405 38.487 0.067 0.000 1.014 131 N HN 0.620 nan 8.380 nan 0.000 0.512 132 Q N -0.112 119.646 119.800 -0.069 0.000 2.284 132 Q HA 0.318 4.659 4.340 0.001 0.000 0.269 132 Q C -1.810 174.084 176.000 -0.177 0.000 1.026 132 Q CA -0.403 55.387 55.803 -0.021 0.000 0.831 132 Q CB 1.476 30.237 28.738 0.039 0.000 1.322 132 Q HN -0.091 nan 8.270 nan 0.000 0.419 133 F N 1.535 121.564 119.950 0.132 0.000 2.444 133 F HA 0.430 4.958 4.527 0.001 0.000 0.342 133 F C 0.566 176.402 175.800 0.060 0.000 1.121 133 F CA -0.465 57.582 58.000 0.077 0.000 0.997 133 F CB 1.962 40.976 39.000 0.024 0.000 1.130 133 F HN 0.427 nan 8.300 nan 0.000 0.454 134 S N 1.675 117.493 115.700 0.197 0.000 2.690 134 S HA 0.430 4.901 4.470 0.001 0.000 0.291 134 S C 0.863 175.527 174.600 0.106 0.000 1.138 134 S CA -0.893 57.382 58.200 0.126 0.000 1.013 134 S CB 1.857 65.109 63.200 0.087 0.000 1.053 134 S HN 0.586 nan 8.310 nan 0.000 0.539 135 K N 0.445 120.888 120.400 0.072 0.000 2.113 135 K HA -0.064 4.257 4.320 0.001 0.000 0.208 135 K C 0.223 176.846 176.600 0.037 0.000 1.047 135 K CA 1.749 58.065 56.287 0.049 0.000 0.928 135 K CB -0.221 32.300 32.500 0.034 0.000 0.716 135 K HN 0.715 nan 8.250 nan 0.000 0.446 136 D N 0.112 120.534 120.400 0.035 0.000 2.458 136 D HA 0.064 4.705 4.640 0.001 0.000 0.258 136 D C -1.292 175.023 176.300 0.025 0.000 1.134 136 D CA -0.406 53.606 54.000 0.019 0.000 0.915 136 D CB 0.543 41.347 40.800 0.007 0.000 1.028 136 D HN -0.184 nan 8.370 nan 0.000 0.508 137 Q N 2.725 122.545 119.800 0.034 0.000 2.571 137 Q HA 0.205 4.545 4.340 0.001 0.000 0.222 137 Q C 0.739 176.735 176.000 -0.006 0.000 1.167 137 Q CA -0.099 55.732 55.803 0.046 0.000 0.966 137 Q CB 0.616 29.405 28.738 0.085 0.000 1.274 137 Q HN 0.278 nan 8.270 nan 0.000 0.552 138 K N 1.160 121.531 120.400 -0.049 0.000 2.362 138 K HA -0.106 4.215 4.320 0.001 0.000 0.200 138 K C 0.245 176.675 176.600 -0.283 0.000 1.046 138 K CA 1.216 57.409 56.287 -0.156 0.000 0.952 138 K CB 0.386 32.780 32.500 -0.176 0.000 0.753 138 K HN 0.588 nan 8.250 nan 0.000 0.466 139 D N 0.158 120.465 120.400 -0.155 0.000 2.328 139 D HA 0.008 4.649 4.640 0.001 0.000 0.221 139 D C 0.214 176.450 176.300 -0.107 0.000 1.072 139 D CA 0.165 54.042 54.000 -0.205 0.000 0.850 139 D CB -0.015 40.761 40.800 -0.040 0.000 0.922 139 D HN 0.048 nan 8.370 nan 0.000 0.516 140 L N 0.407 121.620 121.223 -0.017 0.000 2.362 140 L HA 0.471 4.811 4.340 0.001 0.000 0.271 140 L C -0.350 176.563 176.870 0.071 0.000 1.002 140 L CA -1.062 53.804 54.840 0.044 0.000 0.818 140 L CB 2.632 44.711 42.059 0.034 0.000 1.298 140 L HN -0.199 nan 8.230 nan 0.000 0.420 141 I N 4.195 124.814 120.570 0.083 0.000 2.307 141 I HA 0.289 4.460 4.170 0.001 0.000 0.289 141 I C -0.420 175.718 176.117 0.035 0.000 1.021 141 I CA -0.298 61.042 61.300 0.067 0.000 1.224 141 I CB 1.011 39.031 38.000 0.033 0.000 1.376 141 I HN 0.314 nan 8.210 nan 0.000 0.470 142 L N 7.314 128.546 121.223 0.016 0.000 2.275 142 L HA 0.433 4.774 4.340 0.001 0.000 0.288 142 L C -0.172 176.691 176.870 -0.012 0.000 1.046 142 L CA -0.383 54.453 54.840 -0.007 0.000 0.805 142 L CB 1.010 43.056 42.059 -0.021 0.000 1.193 142 L HN 0.586 nan 8.230 nan 0.000 0.426 143 Q N 1.529 121.317 119.800 -0.021 0.000 2.387 143 Q HA 0.640 4.981 4.340 0.001 0.000 0.273 143 Q C 0.494 176.468 176.000 -0.044 0.000 1.089 143 Q CA -0.197 55.588 55.803 -0.030 0.000 0.824 143 Q CB 2.483 31.203 28.738 -0.029 0.000 1.367 143 Q HN 0.800 nan 8.270 nan 0.000 0.443 144 G N 1.825 110.598 108.800 -0.045 0.000 2.556 144 G HA2 -0.315 3.646 3.960 0.001 0.000 0.283 144 G HA3 -0.315 3.646 3.960 0.001 0.000 0.283 144 G C -0.065 174.808 174.900 -0.044 0.000 1.177 144 G CA 0.348 45.418 45.100 -0.049 0.000 0.978 144 G HN 0.747 nan 8.290 nan 0.000 0.554 145 D N 1.940 122.311 120.400 -0.048 0.000 2.340 145 D HA 0.418 5.059 4.640 0.001 0.000 0.220 145 D C 1.469 177.740 176.300 -0.049 0.000 1.039 145 D CA 0.922 54.896 54.000 -0.043 0.000 0.866 145 D CB -0.242 40.534 40.800 -0.040 0.000 0.913 145 D HN 0.874 nan 8.370 nan 0.000 0.523 146 A N 1.114 123.899 122.820 -0.058 0.000 2.520 146 A HA 0.405 4.725 4.320 0.001 0.000 0.245 146 A C 0.802 178.346 177.584 -0.066 0.000 1.072 146 A CA 0.161 52.154 52.037 -0.074 0.000 0.761 146 A CB 0.038 18.986 19.000 -0.086 0.000 1.004 146 A HN 0.172 nan 8.150 nan 0.000 0.499 147 T N -0.585 113.922 114.554 -0.077 0.000 2.883 147 T HA 0.794 5.145 4.350 0.001 0.000 0.301 147 T C -0.276 174.374 174.700 -0.084 0.000 1.158 147 T CA -0.046 62.018 62.100 -0.061 0.000 1.007 147 T CB 1.572 70.418 68.868 -0.037 0.000 1.186 147 T HN 1.219 nan 8.240 nan 0.000 0.499 148 T N -2.294 112.230 114.554 -0.050 0.000 2.926 148 T HA 0.765 5.116 4.350 0.001 0.000 0.289 148 T C 1.152 175.870 174.700 0.030 0.000 1.054 148 T CA -0.145 61.937 62.100 -0.031 0.000 1.015 148 T CB 1.118 70.002 68.868 0.027 0.000 1.167 148 T HN 2.141 nan 8.240 nan 0.000 0.526 149 G N 0.412 109.262 108.800 0.082 0.000 2.241 149 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 149 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 149 G C 0.300 175.240 174.900 0.066 0.000 0.998 149 G CA 0.057 45.207 45.100 0.084 0.000 0.621 149 G HN 1.105 nan 8.290 nan 0.000 0.519 150 T N 2.501 117.083 114.554 0.046 0.000 2.775 150 T HA 0.438 4.788 4.350 0.001 0.000 0.281 150 T C 0.607 175.342 174.700 0.058 0.000 0.908 150 T CA 0.781 62.905 62.100 0.039 0.000 1.123 150 T CB 0.354 69.234 68.868 0.020 0.000 0.879 150 T HN 0.415 nan 8.240 nan 0.000 0.547 151 D N 2.513 122.951 120.400 0.063 0.000 3.076 151 D HA -0.190 4.450 4.640 0.001 0.000 0.218 151 D C 1.208 177.570 176.300 0.104 0.000 1.156 151 D CA 1.476 55.520 54.000 0.073 0.000 0.921 151 D CB -1.322 39.518 40.800 0.068 0.000 1.113 151 D HN 1.086 nan 8.370 nan 0.000 0.418 152 G N -0.489 108.384 108.800 0.123 0.000 2.143 152 G HA2 -0.324 3.637 3.960 0.001 0.000 0.248 152 G HA3 -0.324 3.637 3.960 0.001 0.000 0.248 152 G C 0.180 175.249 174.900 0.282 0.000 0.991 152 G CA 0.532 45.740 45.100 0.180 0.000 0.689 152 G HN 0.436 nan 8.290 nan 0.000 0.522 153 N N -0.847 117.976 118.700 0.205 0.000 2.471 153 N HA 0.705 5.446 4.740 0.001 0.000 0.288 153 N C -0.616 174.848 175.510 -0.078 0.000 1.220 153 N CA -0.758 52.391 53.050 0.165 0.000 0.893 153 N CB 1.639 40.184 38.487 0.096 0.000 1.256 153 N HN 0.302 nan 8.380 nan 0.000 0.534 154 L N 1.011 122.001 121.223 -0.389 0.000 2.280 154 L HA 0.370 4.711 4.340 0.001 0.000 0.287 154 L C -0.577 176.131 176.870 -0.270 0.000 1.023 154 L CA -0.220 54.278 54.840 -0.569 0.000 0.819 154 L CB 0.573 41.923 42.059 -1.182 0.000 1.212 154 L HN 0.284 nan 8.230 nan 0.000 0.420 155 E N 6.082 126.181 120.200 -0.169 0.000 2.046 155 E HA 0.174 4.524 4.350 0.001 0.000 0.279 155 E C 0.822 177.358 176.600 -0.106 0.000 0.989 155 E CA -0.132 56.211 56.400 -0.095 0.000 0.798 155 E CB 1.502 31.171 29.700 -0.052 0.000 1.086 155 E HN 0.777 nan 8.360 nan 0.000 0.399 156 L N 1.507 122.667 121.223 -0.106 0.000 2.141 156 L HA -0.100 4.241 4.340 0.001 0.000 0.209 156 L C 1.309 178.135 176.870 -0.074 0.000 1.094 156 L CA 1.154 55.929 54.840 -0.107 0.000 0.763 156 L CB -0.219 41.768 42.059 -0.120 0.000 0.908 156 L HN 0.392 nan 8.230 nan 0.000 0.437 157 T N -3.124 111.400 114.554 -0.049 0.000 2.924 157 T HA 0.367 4.718 4.350 0.001 0.000 0.291 157 T C -0.186 174.499 174.700 -0.026 0.000 1.045 157 T CA -0.922 61.157 62.100 -0.036 0.000 1.015 157 T CB 2.183 71.036 68.868 -0.024 0.000 1.103 157 T HN -0.006 nan 8.240 nan 0.000 0.496 158 R N 0.835 121.321 120.500 -0.023 0.000 2.538 158 R HA 0.414 4.755 4.340 0.001 0.000 0.282 158 R C -1.193 175.103 176.300 -0.008 0.000 1.009 158 R CA -0.067 56.022 56.100 -0.017 0.000 1.063 158 R CB -0.106 30.183 30.300 -0.018 0.000 0.945 158 R HN 0.554 nan 8.270 nan 0.000 0.414 159 V N 4.766 124.677 119.914 -0.005 0.000 2.577 159 V HA 0.200 4.320 4.120 0.001 0.000 0.303 159 V C 0.090 176.185 176.094 0.002 0.000 1.042 159 V CA -0.776 61.526 62.300 0.003 0.000 0.872 159 V CB 1.728 33.556 31.823 0.009 0.000 0.998 159 V HN 1.052 nan 8.190 nan 0.000 0.423 160 S N 3.412 119.114 115.700 0.003 0.000 2.626 160 S HA 0.174 4.645 4.470 0.001 0.000 0.257 160 S C 1.418 176.022 174.600 0.006 0.000 1.288 160 S CA 0.271 58.473 58.200 0.002 0.000 0.980 160 S CB 0.895 64.096 63.200 0.002 0.000 0.975 160 S HN 0.667 nan 8.310 nan 0.000 0.577 161 S N 2.345 118.048 115.700 0.005 0.000 2.359 161 S HA -0.193 4.278 4.470 0.001 0.000 0.223 161 S C 1.832 176.437 174.600 0.010 0.000 1.039 161 S CA 1.560 59.764 58.200 0.007 0.000 1.042 161 S CB -0.983 62.221 63.200 0.006 0.000 0.915 161 S HN 0.906 nan 8.310 nan 0.000 0.439 162 N N 1.194 119.900 118.700 0.009 0.000 2.571 162 N HA 0.031 4.771 4.740 0.001 0.000 0.189 162 N C 1.127 176.646 175.510 0.014 0.000 1.154 162 N CA 0.915 53.972 53.050 0.011 0.000 0.907 162 N CB -0.182 38.311 38.487 0.009 0.000 0.977 162 N HN 0.559 nan 8.380 nan 0.000 0.449 163 G N 0.431 109.240 108.800 0.015 0.000 2.176 163 G HA2 -0.316 3.644 3.960 0.001 0.000 0.253 163 G HA3 -0.316 3.644 3.960 0.001 0.000 0.253 163 G C 0.007 174.919 174.900 0.021 0.000 0.979 163 G CA 0.355 45.467 45.100 0.020 0.000 0.641 163 G HN 0.778 nan 8.290 nan 0.000 0.530 164 S N 1.908 117.618 115.700 0.017 0.000 2.523 164 S HA 0.652 5.123 4.470 0.001 0.000 0.275 164 S C -1.651 172.959 174.600 0.017 0.000 1.281 164 S CA -0.650 57.560 58.200 0.017 0.000 1.050 164 S CB 2.030 65.237 63.200 0.013 0.000 0.937 164 S HN 0.337 nan 8.310 nan 0.000 0.492 165 P HA 0.219 nan 4.420 nan 0.000 0.275 165 P C -0.945 176.362 177.300 0.012 0.000 1.228 165 P CA -0.407 62.706 63.100 0.021 0.000 0.786 165 P CB 0.623 32.344 31.700 0.035 0.000 0.927 166 Q N 0.811 120.613 119.800 0.004 0.000 2.235 166 Q HA 0.509 4.849 4.340 0.001 0.000 0.256 166 Q C 0.724 176.718 176.000 -0.009 0.000 0.951 166 Q CA -0.451 55.348 55.803 -0.006 0.000 0.890 166 Q CB 1.702 30.433 28.738 -0.011 0.000 1.279 166 Q HN 0.563 nan 8.270 nan 0.000 0.444 167 G N -0.076 108.711 108.800 -0.020 0.000 2.588 167 G HA2 0.285 4.245 3.960 0.001 0.000 0.281 167 G HA3 0.285 4.245 3.960 0.001 0.000 0.281 167 G C -0.312 174.570 174.900 -0.031 0.000 1.236 167 G CA -0.436 44.647 45.100 -0.028 0.000 0.969 167 G HN 0.643 nan 8.290 nan 0.000 0.504 168 S N -1.552 114.127 115.700 -0.035 0.000 3.477 168 S HA -0.161 4.309 4.470 0.001 0.000 0.371 168 S C 0.379 174.960 174.600 -0.033 0.000 0.965 168 S CA 1.012 59.191 58.200 -0.035 0.000 1.239 168 S CB -1.339 61.838 63.200 -0.038 0.000 0.918 168 S HN 1.049 nan 8.310 nan 0.000 0.498 169 S N -0.279 115.402 115.700 -0.030 0.000 2.536 169 S HA 0.835 5.306 4.470 0.001 0.000 0.298 169 S C -0.657 173.919 174.600 -0.040 0.000 1.083 169 S CA -0.347 57.834 58.200 -0.033 0.000 0.995 169 S CB 2.106 65.290 63.200 -0.026 0.000 1.058 169 S HN 0.764 nan 8.310 nan 0.000 0.488 170 V N 2.945 122.829 119.914 -0.050 0.000 2.851 170 V HA 0.906 5.027 4.120 0.001 0.000 0.307 170 V C -0.280 175.771 176.094 -0.072 0.000 1.129 170 V CA 0.414 62.675 62.300 -0.066 0.000 0.932 170 V CB 1.575 33.353 31.823 -0.075 0.000 1.024 170 V HN 1.185 nan 8.190 nan 0.000 0.426 171 G N 5.621 114.371 108.800 -0.084 0.000 2.720 171 G HA2 0.774 4.735 3.960 0.001 0.000 0.295 171 G HA3 0.774 4.735 3.960 0.001 0.000 0.295 171 G C -1.766 173.077 174.900 -0.094 0.000 1.437 171 G CA -0.874 44.176 45.100 -0.083 0.000 0.886 171 G HN 0.797 nan 8.290 nan 0.000 0.509 172 R N -0.483 119.973 120.500 -0.074 0.000 2.774 172 R HA 0.816 5.156 4.340 0.001 0.000 0.272 172 R C -1.133 175.154 176.300 -0.021 0.000 1.000 172 R CA -1.044 55.035 56.100 -0.036 0.000 0.906 172 R CB 2.596 32.900 30.300 0.007 0.000 1.227 172 R HN 0.869 nan 8.270 nan 0.000 0.468 173 A N 2.169 124.977 122.820 -0.019 0.000 2.353 173 A HA 0.648 4.969 4.320 0.001 0.000 0.299 173 A C -1.378 176.246 177.584 0.068 0.000 1.089 173 A CA -0.603 51.433 52.037 -0.002 0.000 0.736 173 A CB 0.887 19.849 19.000 -0.064 0.000 1.195 173 A HN 0.389 nan 8.150 nan 0.000 0.447 174 L N 1.922 123.213 121.223 0.112 0.000 2.346 174 L HA 0.576 4.917 4.340 0.001 0.000 0.274 174 L C -0.207 176.773 176.870 0.183 0.000 1.007 174 L CA -0.401 54.512 54.840 0.122 0.000 0.818 174 L CB 1.361 43.434 42.059 0.023 0.000 1.284 174 L HN 0.688 nan 8.230 nan 0.000 0.424 175 F N 0.987 120.947 119.950 0.016 0.000 2.529 175 F HA 0.047 4.574 4.527 0.001 0.000 0.365 175 F C 1.104 176.873 175.800 -0.053 0.000 1.102 175 F CA 0.095 57.992 58.000 -0.172 0.000 1.271 175 F CB 0.472 39.151 39.000 -0.534 0.000 1.120 175 F HN 0.499 nan 8.300 nan 0.000 0.579 176 Y N 4.425 124.195 120.300 -0.883 0.000 2.114 176 Y HA -0.046 4.505 4.550 0.001 0.000 0.282 176 Y C 1.269 176.897 175.900 -0.454 0.000 1.165 176 Y CA 1.607 59.349 58.100 -0.598 0.000 1.148 176 Y CB -0.620 37.485 38.460 -0.592 0.000 0.972 176 Y HN 0.569 nan 8.280 nan 0.000 0.504 177 A N 1.113 123.631 122.820 -0.503 0.000 2.409 177 A HA 0.363 4.684 4.320 0.001 0.000 0.262 177 A C -2.381 175.254 177.584 0.086 0.000 1.113 177 A CA -1.348 50.624 52.037 -0.109 0.000 0.790 177 A CB -0.386 18.678 19.000 0.107 0.000 1.046 177 A HN 0.189 nan 8.150 nan 0.000 0.496 178 P HA 0.290 nan 4.420 nan 0.000 0.270 178 P C -0.826 176.752 177.300 0.464 0.000 1.223 178 P CA -0.105 63.125 63.100 0.217 0.000 0.785 178 P CB 0.717 32.481 31.700 0.106 0.000 0.923 179 V N 1.824 122.018 119.914 0.468 0.000 2.495 179 V HA 0.224 4.344 4.120 0.001 0.000 0.298 179 V C -0.107 176.115 176.094 0.213 0.000 1.031 179 V CA -0.514 62.018 62.300 0.387 0.000 0.871 179 V CB 1.222 33.212 31.823 0.277 0.000 0.988 179 V HN 0.566 nan 8.190 nan 0.000 0.432 180 H N 4.829 123.738 119.070 -0.269 0.000 2.705 180 H HA 0.390 4.946 4.556 0.001 0.000 0.291 180 H C 0.828 175.986 175.328 -0.283 0.000 1.085 180 H CA -0.479 55.073 56.048 -0.826 0.000 1.357 180 H CB 1.115 30.211 29.762 -1.110 0.000 1.419 180 H HN 0.784 nan 8.280 nan 0.000 0.462 181 I N 1.703 122.223 120.570 -0.084 0.000 4.018 181 I HA 0.320 4.491 4.170 0.001 0.000 0.337 181 I C -0.474 175.682 176.117 0.065 0.000 1.327 181 I CA -0.327 61.001 61.300 0.048 0.000 1.100 181 I CB 0.471 38.573 38.000 0.169 0.000 1.025 181 I HN 0.359 nan 8.210 nan 0.000 0.396 182 W N 1.397 122.504 121.300 -0.321 0.000 3.479 182 W HA 0.619 5.280 4.660 0.000 0.000 0.304 182 W C -1.747 174.502 176.519 -0.450 0.000 1.243 182 W CA -0.332 56.857 57.345 -0.259 0.000 1.202 182 W CB 1.425 30.829 29.460 -0.094 0.000 1.346 182 W HN -0.172 nan 8.180 nan 0.000 0.539 183 E N 1.842 121.144 120.200 -1.496 0.000 2.343 183 E HA 0.157 4.507 4.350 0.001 0.000 0.278 183 E C 0.652 176.251 176.600 -1.668 0.000 0.910 183 E CA 0.232 55.847 56.400 -1.307 0.000 0.757 183 E CB 2.520 31.780 29.700 -0.734 0.000 1.218 183 E HN 0.472 nan 8.360 nan 0.000 0.435 184 S N 1.781 116.754 115.700 -1.212 0.000 2.402 184 S HA -0.176 4.295 4.470 0.001 0.000 0.233 184 S C 1.297 175.689 174.600 -0.346 0.000 1.030 184 S CA 2.278 60.117 58.200 -0.601 0.000 1.003 184 S CB -0.056 63.079 63.200 -0.108 0.000 0.813 184 S HN 0.412 nan 8.310 nan 0.000 0.477 185 S N 0.524 116.030 115.700 -0.323 0.000 2.556 185 S HA 0.635 5.106 4.470 0.001 0.000 0.216 185 S C 0.562 175.035 174.600 -0.212 0.000 0.970 185 S CA -0.014 58.067 58.200 -0.198 0.000 0.912 185 S CB -0.165 62.960 63.200 -0.125 0.000 0.790 185 S HN 0.765 nan 8.310 nan 0.000 0.504 186 A N 1.831 124.456 122.820 -0.325 0.000 2.488 186 A HA 0.510 4.830 4.320 0.001 0.000 0.249 186 A C 1.271 178.755 177.584 -0.167 0.000 1.083 186 A CA -0.142 51.737 52.037 -0.264 0.000 0.768 186 A CB 0.227 19.009 19.000 -0.362 0.000 1.017 186 A HN 0.900 nan 8.150 nan 0.000 0.496 187 V N 1.346 121.191 119.914 -0.116 0.000 3.125 187 V HA 0.355 4.475 4.120 0.001 0.000 0.249 187 V C 0.672 176.727 176.094 -0.066 0.000 1.113 187 V CA 0.914 63.168 62.300 -0.077 0.000 1.106 187 V CB -0.542 31.241 31.823 -0.068 0.000 0.768 187 V HN 1.035 nan 8.190 nan 0.000 0.468 188 V N 0.104 119.973 119.914 -0.075 0.000 2.817 188 V HA 0.870 4.990 4.120 0.001 0.000 0.303 188 V C -1.028 175.033 176.094 -0.055 0.000 1.151 188 V CA 0.116 62.378 62.300 -0.063 0.000 0.929 188 V CB 1.558 33.339 31.823 -0.070 0.000 1.030 188 V HN 0.798 nan 8.190 nan 0.000 0.427 189 A N 4.773 127.581 122.820 -0.020 0.000 2.343 189 A HA 1.024 5.345 4.320 0.001 0.000 0.316 189 A C -0.310 177.309 177.584 0.059 0.000 1.104 189 A CA 0.107 52.163 52.037 0.031 0.000 0.768 189 A CB 1.857 20.912 19.000 0.092 0.000 1.213 189 A HN 1.938 nan 8.150 nan 0.000 0.456 190 S N 0.656 116.399 115.700 0.072 0.000 2.570 190 S HA 0.907 5.377 4.470 0.001 0.000 0.270 190 S C -0.812 173.861 174.600 0.121 0.000 1.149 190 S CA -0.642 57.578 58.200 0.033 0.000 0.837 190 S CB 1.342 64.491 63.200 -0.086 0.000 1.124 190 S HN 1.856 nan 8.310 nan 0.000 0.465 191 F N -1.096 118.869 119.950 0.025 0.000 2.668 191 F HA 0.908 5.435 4.527 0.001 0.000 0.309 191 F C -1.323 174.401 175.800 -0.127 0.000 1.117 191 F CA -0.877 57.037 58.000 -0.144 0.000 0.951 191 F CB 1.293 40.233 39.000 -0.100 0.000 1.323 191 F HN 0.921 nan 8.300 nan 0.000 0.451 192 E N 1.782 121.990 120.200 0.014 0.000 2.321 192 E HA 0.799 5.150 4.350 0.001 0.000 0.278 192 E C -2.031 174.573 176.600 0.007 0.000 0.902 192 E CA -1.312 55.101 56.400 0.021 0.000 0.758 192 E CB 2.159 31.820 29.700 -0.064 0.000 1.213 192 E HN 1.141 nan 8.360 nan 0.000 0.426 193 A N 2.170 125.054 122.820 0.108 0.000 2.401 193 A HA 0.827 5.147 4.320 0.001 0.000 0.310 193 A C -0.833 176.829 177.584 0.130 0.000 1.075 193 A CA -0.660 51.441 52.037 0.108 0.000 0.746 193 A CB 2.213 21.111 19.000 -0.171 0.000 1.277 193 A HN 0.540 nan 8.150 nan 0.000 0.425 194 T N 1.741 116.446 114.554 0.252 0.000 2.971 194 T HA 0.657 5.008 4.350 0.001 0.000 0.304 194 T C -1.140 173.804 174.700 0.407 0.000 1.038 194 T CA -0.175 62.045 62.100 0.199 0.000 1.007 194 T CB 0.750 69.737 68.868 0.199 0.000 1.055 194 T HN 1.061 nan 8.240 nan 0.000 0.451 195 F N -0.333 119.693 119.950 0.127 0.000 2.619 195 F HA 0.807 5.334 4.527 0.001 0.000 0.308 195 F C -0.316 175.576 175.800 0.153 0.000 1.097 195 F CA -1.102 57.025 58.000 0.211 0.000 0.953 195 F CB 1.190 40.286 39.000 0.160 0.000 1.287 195 F HN 0.517 nan 8.300 nan 0.000 0.446 196 T N 0.983 115.727 114.554 0.316 0.000 2.823 196 T HA 0.810 5.161 4.350 0.001 0.000 0.279 196 T C -0.956 173.909 174.700 0.275 0.000 0.998 196 T CA -0.522 61.628 62.100 0.083 0.000 0.994 196 T CB 1.380 70.256 68.868 0.014 0.000 0.960 196 T HN 0.890 nan 8.240 nan 0.000 0.448 197 F N 1.279 121.323 119.950 0.156 0.000 2.620 197 F HA 0.872 5.400 4.527 0.001 0.000 0.320 197 F C -1.671 174.234 175.800 0.175 0.000 1.069 197 F CA -2.016 56.108 58.000 0.206 0.000 0.953 197 F CB 1.481 40.649 39.000 0.280 0.000 1.322 197 F HN 0.594 nan 8.300 nan 0.000 0.479 198 L N 3.263 124.683 121.223 0.329 0.000 2.415 198 L HA 0.597 4.937 4.340 0.001 0.000 0.268 198 L C -1.617 175.445 176.870 0.319 0.000 0.984 198 L CA -0.706 54.281 54.840 0.246 0.000 0.853 198 L CB 1.108 43.254 42.059 0.145 0.000 1.215 198 L HN 0.695 nan 8.230 nan 0.000 0.419 199 I N 5.020 125.832 120.570 0.403 0.000 2.312 199 I HA 0.443 4.614 4.170 0.001 0.000 0.290 199 I C -0.174 176.063 176.117 0.200 0.000 1.008 199 I CA -0.400 61.086 61.300 0.310 0.000 1.226 199 I CB 1.195 39.419 38.000 0.373 0.000 1.371 199 I HN 0.544 nan 8.210 nan 0.000 0.468 200 K N 4.488 124.972 120.400 0.140 0.000 2.464 200 K HA 0.657 4.978 4.320 0.001 0.000 0.253 200 K C -1.423 175.224 176.600 0.079 0.000 0.933 200 K CA -0.437 55.906 56.287 0.093 0.000 0.801 200 K CB 2.259 34.806 32.500 0.078 0.000 1.271 200 K HN 0.536 nan 8.250 nan 0.000 0.430 201 S N 2.907 118.644 115.700 0.062 0.000 2.536 201 S HA 0.444 4.915 4.470 0.001 0.000 0.271 201 S C -2.249 172.379 174.600 0.047 0.000 1.134 201 S CA -1.254 56.984 58.200 0.063 0.000 0.897 201 S CB 1.486 64.737 63.200 0.085 0.000 1.094 201 S HN 0.583 nan 8.310 nan 0.000 0.473 202 P HA 0.137 nan 4.420 nan 0.000 0.233 202 P C -0.432 176.891 177.300 0.038 0.000 1.167 202 P CA 0.426 63.546 63.100 0.033 0.000 0.770 202 P CB -0.044 31.673 31.700 0.030 0.000 0.837 203 D N -0.417 120.020 120.400 0.062 0.000 2.253 203 D HA 0.142 4.782 4.640 0.001 0.000 0.249 203 D C 1.116 177.445 176.300 0.047 0.000 1.049 203 D CA -0.363 53.690 54.000 0.087 0.000 0.929 203 D CB 1.327 42.231 40.800 0.172 0.000 1.176 203 D HN -0.152 nan 8.370 nan 0.000 0.437 204 S N -0.241 115.458 115.700 -0.002 0.000 2.481 204 S HA -0.069 4.402 4.470 0.001 0.000 0.231 204 S C 0.468 174.868 174.600 -0.334 0.000 0.996 204 S CA 0.533 58.624 58.200 -0.182 0.000 0.942 204 S CB -0.041 62.998 63.200 -0.268 0.000 0.768 204 S HN 0.371 nan 8.310 nan 0.000 0.520 205 H N 1.396 120.537 119.070 0.118 0.000 2.418 205 H HA 0.308 4.864 4.556 0.001 0.000 0.238 205 H C -2.727 172.719 175.328 0.198 0.000 1.403 205 H CA -2.117 53.987 56.048 0.094 0.000 1.419 205 H CB 0.341 30.113 29.762 0.015 0.000 1.463 205 H HN 0.290 nan 8.280 nan 0.000 0.515 206 P HA 0.342 nan 4.420 nan 0.000 0.272 206 P C -0.468 176.985 177.300 0.255 0.000 1.230 206 P CA -0.253 62.971 63.100 0.208 0.000 0.788 206 P CB 1.792 33.566 31.700 0.124 0.000 0.949 207 A N 0.988 123.931 122.820 0.206 0.000 2.612 207 A HA 0.431 4.751 4.320 0.001 0.000 0.293 207 A C -0.095 177.549 177.584 0.100 0.000 1.075 207 A CA -0.458 51.675 52.037 0.161 0.000 0.680 207 A CB 0.964 19.993 19.000 0.049 0.000 1.279 207 A HN 0.483 nan 8.150 nan 0.000 0.411 208 D N -0.283 120.165 120.400 0.079 0.000 2.473 208 D HA 0.408 5.048 4.640 0.001 0.000 0.230 208 D C 0.724 177.083 176.300 0.099 0.000 1.097 208 D CA 1.516 55.569 54.000 0.088 0.000 0.861 208 D CB 1.404 42.226 40.800 0.037 0.000 1.114 208 D HN 1.309 nan 8.370 nan 0.000 0.500 209 G N 0.595 109.443 108.800 0.080 0.000 2.361 209 G HA2 0.146 4.106 3.960 0.001 0.000 0.331 209 G HA3 0.146 4.106 3.960 0.001 0.000 0.331 209 G C -1.688 173.219 174.900 0.012 0.000 1.324 209 G CA -0.897 44.244 45.100 0.068 0.000 0.984 209 G HN 0.023 nan 8.290 nan 0.000 0.586 210 I N 0.257 120.811 120.570 -0.028 0.000 2.689 210 I HA 0.749 4.919 4.170 0.001 0.000 0.299 210 I C 0.274 176.350 176.117 -0.069 0.000 1.059 210 I CA -0.998 60.255 61.300 -0.078 0.000 1.055 210 I CB 2.231 40.165 38.000 -0.109 0.000 1.243 210 I HN 1.117 nan 8.210 nan 0.000 0.425 211 A N 4.517 127.290 122.820 -0.078 0.000 2.455 211 A HA 0.684 5.005 4.320 0.001 0.000 0.300 211 A C -1.449 176.140 177.584 0.009 0.000 1.040 211 A CA -0.402 51.637 52.037 0.003 0.000 0.697 211 A CB 1.363 20.367 19.000 0.006 0.000 1.265 211 A HN 0.565 nan 8.150 nan 0.000 0.407 212 F N 3.491 123.423 119.950 -0.030 0.000 2.404 212 F HA 0.744 5.271 4.527 0.001 0.000 0.345 212 F C -0.750 175.125 175.800 0.125 0.000 1.110 212 F CA -1.193 56.767 58.000 -0.067 0.000 1.130 212 F CB 0.624 39.678 39.000 0.090 0.000 1.129 212 F HN 0.583 nan 8.300 nan 0.000 0.500 213 F N 5.189 124.578 119.950 -0.936 0.000 2.629 213 F HA 0.832 5.360 4.527 0.001 0.000 0.316 213 F C -1.954 173.405 175.800 -0.734 0.000 1.081 213 F CA -1.807 55.799 58.000 -0.657 0.000 0.954 213 F CB 1.134 39.909 39.000 -0.375 0.000 1.337 213 F HN 0.286 nan 8.300 nan 0.000 0.474 214 I N 2.278 122.662 120.570 -0.310 0.000 2.498 214 I HA 0.679 4.849 4.170 0.001 0.000 0.290 214 I C -0.692 175.425 176.117 -0.001 0.000 1.032 214 I CA -0.553 60.578 61.300 -0.281 0.000 1.073 214 I CB 2.220 40.103 38.000 -0.196 0.000 1.251 214 I HN 0.929 nan 8.210 nan 0.000 0.426 215 S N 3.420 119.126 115.700 0.010 0.000 2.688 215 S HA 0.488 4.959 4.470 0.001 0.000 0.275 215 S C -1.101 173.535 174.600 0.059 0.000 1.175 215 S CA -1.170 57.084 58.200 0.089 0.000 0.818 215 S CB 1.350 64.669 63.200 0.198 0.000 1.157 215 S HN 0.649 nan 8.310 nan 0.000 0.482 216 N N 0.953 119.689 118.700 0.060 0.000 2.441 216 N HA 0.068 4.809 4.740 0.001 0.000 0.251 216 N C 1.698 177.236 175.510 0.046 0.000 1.242 216 N CA 0.029 53.113 53.050 0.057 0.000 0.898 216 N CB 0.270 38.782 38.487 0.042 0.000 1.100 216 N HN 0.909 nan 8.380 nan 0.000 0.443 217 I N -1.926 118.672 120.570 0.045 0.000 2.423 217 I HA -0.240 3.931 4.170 0.001 0.000 0.254 217 I C 0.613 176.717 176.117 -0.023 0.000 1.151 217 I CA 1.599 62.904 61.300 0.009 0.000 1.421 217 I CB -0.433 37.564 38.000 -0.005 0.000 1.079 217 I HN 0.423 nan 8.210 nan 0.000 0.431 218 D N 1.221 121.611 120.400 -0.016 0.000 2.395 218 D HA 0.065 4.706 4.640 0.001 0.000 0.226 218 D C 0.705 176.994 176.300 -0.019 0.000 1.146 218 D CA -0.176 53.806 54.000 -0.029 0.000 0.830 218 D CB -0.143 40.638 40.800 -0.032 0.000 0.958 218 D HN 0.266 nan 8.370 nan 0.000 0.501 219 S N 0.487 116.187 115.700 0.000 0.000 2.549 219 S HA 0.305 4.776 4.470 0.001 0.000 0.286 219 S C 0.154 174.741 174.600 -0.021 0.000 1.314 219 S CA -0.287 57.912 58.200 -0.003 0.000 1.062 219 S CB 0.259 63.487 63.200 0.047 0.000 0.865 219 S HN 0.450 nan 8.310 nan 0.000 0.498 220 S N 4.253 119.920 115.700 -0.055 0.000 2.627 220 S HA 0.575 5.046 4.470 0.001 0.000 0.283 220 S C -0.481 174.053 174.600 -0.110 0.000 1.127 220 S CA -1.046 57.114 58.200 -0.066 0.000 0.863 220 S CB 0.621 63.790 63.200 -0.052 0.000 1.121 220 S HN 0.678 nan 8.310 nan 0.000 0.479 221 I N 2.355 122.856 120.570 -0.114 0.000 2.662 221 I HA 0.174 4.345 4.170 0.001 0.000 0.285 221 I C -2.115 173.933 176.117 -0.113 0.000 1.161 221 I CA -1.294 59.921 61.300 -0.142 0.000 1.415 221 I CB -0.078 37.850 38.000 -0.120 0.000 1.385 221 I HN 0.461 nan 8.210 nan 0.000 0.552 222 P HA 0.081 nan 4.420 nan 0.000 0.271 222 P C -0.531 176.730 177.300 -0.065 0.000 1.218 222 P CA -0.241 62.808 63.100 -0.086 0.000 0.780 222 P CB 0.532 32.180 31.700 -0.087 0.000 0.901 223 S N 1.592 117.264 115.700 -0.046 0.000 2.546 223 S HA 0.286 4.756 4.470 0.001 0.000 0.290 223 S C 1.327 175.908 174.600 -0.033 0.000 1.290 223 S CA 0.918 59.096 58.200 -0.037 0.000 1.069 223 S CB -0.631 62.553 63.200 -0.028 0.000 0.846 223 S HN 0.918 nan 8.310 nan 0.000 0.495 224 G N 2.669 111.449 108.800 -0.034 0.000 2.323 224 G HA2 -0.283 3.678 3.960 0.001 0.000 0.292 224 G HA3 -0.283 3.678 3.960 0.001 0.000 0.292 224 G C 0.426 175.310 174.900 -0.028 0.000 1.040 224 G CA 0.376 45.459 45.100 -0.029 0.000 0.942 224 G HN 1.083 nan 8.290 nan 0.000 0.506 225 S N -0.859 114.816 115.700 -0.041 0.000 2.618 225 S HA 0.433 4.904 4.470 0.001 0.000 0.242 225 S C 1.112 175.684 174.600 -0.047 0.000 0.972 225 S CA 0.589 58.763 58.200 -0.043 0.000 1.004 225 S CB 0.149 63.300 63.200 -0.080 0.000 0.778 225 S HN 1.299 nan 8.310 nan 0.000 0.459 226 T N -1.706 112.824 114.554 -0.039 0.000 2.732 226 T HA 0.648 4.999 4.350 0.001 0.000 0.287 226 T C 1.306 175.991 174.700 -0.025 0.000 0.993 226 T CA 0.048 62.126 62.100 -0.038 0.000 0.966 226 T CB 0.132 68.978 68.868 -0.036 0.000 1.047 226 T HN 1.183 nan 8.240 nan 0.000 0.527 227 G N 1.769 110.554 108.800 -0.025 0.000 2.583 227 G HA2 -0.402 3.559 3.960 0.001 0.000 0.292 227 G HA3 -0.402 3.559 3.960 0.001 0.000 0.292 227 G C 0.885 175.785 174.900 -0.000 0.000 1.203 227 G CA 1.012 46.099 45.100 -0.022 0.000 0.987 227 G HN 1.242 nan 8.290 nan 0.000 0.554 228 R N 0.804 121.311 120.500 0.011 0.000 2.193 228 R HA 0.158 4.499 4.340 0.001 0.000 0.229 228 R C 2.396 178.741 176.300 0.076 0.000 1.110 228 R CA 1.896 58.024 56.100 0.048 0.000 0.988 228 R CB -0.438 29.893 30.300 0.051 0.000 0.871 228 R HN 0.521 nan 8.270 nan 0.000 0.458 229 L N 1.178 122.441 121.223 0.067 0.000 2.610 229 L HA 0.121 4.462 4.340 0.001 0.000 0.232 229 L C 0.791 177.709 176.870 0.079 0.000 1.149 229 L CA 0.151 55.065 54.840 0.124 0.000 0.872 229 L CB -0.343 41.770 42.059 0.090 0.000 0.992 229 L HN 0.214 nan 8.230 nan 0.000 0.447 230 L N 0.581 121.813 121.223 0.014 0.000 4.137 230 L HA -0.314 4.026 4.340 0.001 0.000 0.421 230 L C 1.234 177.998 176.870 -0.177 0.000 1.162 230 L CA 0.436 55.241 54.840 -0.059 0.000 0.978 230 L CB -2.273 39.772 42.059 -0.024 0.000 1.957 230 L HN 0.582 nan 8.230 nan 0.000 0.978 231 G N -1.113 107.582 108.800 -0.174 0.000 2.168 231 G HA2 -0.331 3.629 3.960 0.001 0.000 0.257 231 G HA3 -0.331 3.629 3.960 0.001 0.000 0.257 231 G C 0.638 175.292 174.900 -0.411 0.000 0.997 231 G CA 0.668 45.623 45.100 -0.242 0.000 0.708 231 G HN 0.473 nan 8.290 nan 0.000 0.520 232 L N -2.535 118.372 121.223 -0.527 0.000 2.624 232 L HA 0.467 4.807 4.340 0.001 0.000 0.222 232 L C 0.597 176.907 176.870 -0.934 0.000 1.046 232 L CA -0.012 54.281 54.840 -0.912 0.000 0.872 232 L CB 0.210 41.463 42.059 -1.343 0.000 1.190 232 L HN 0.102 nan 8.230 nan 0.000 0.487 233 F N 0.531 120.402 119.950 -0.132 0.000 2.492 233 F HA 0.410 4.938 4.527 0.001 0.000 0.327 233 F C -1.571 174.185 175.800 -0.073 0.000 1.079 233 F CA -2.309 55.637 58.000 -0.090 0.000 0.967 233 F CB 0.432 39.391 39.000 -0.068 0.000 1.169 233 F HN -0.285 nan 8.300 nan 0.000 0.472 234 P HA 0.011 nan 4.420 nan 0.000 0.227 234 P C -0.747 176.583 177.300 0.050 0.000 1.161 234 P CA 1.009 64.138 63.100 0.048 0.000 0.788 234 P CB 0.334 32.053 31.700 0.032 0.000 0.822 235 D N -2.181 118.262 120.400 0.073 0.000 2.677 235 D HA 0.421 5.062 4.640 0.001 0.000 0.298 235 D C -0.348 175.961 176.300 0.015 0.000 1.250 235 D CA -0.944 53.076 54.000 0.034 0.000 0.888 235 D CB -0.005 40.802 40.800 0.013 0.000 1.397 235 D HN -0.165 nan 8.370 nan 0.000 0.461 236 A N -0.223 122.589 122.820 -0.013 0.000 2.370 236 A HA 0.215 4.535 4.320 0.001 0.000 0.238 236 A C 0.096 177.634 177.584 -0.077 0.000 1.289 236 A CA -0.323 51.685 52.037 -0.048 0.000 0.885 236 A CB -1.353 17.630 19.000 -0.028 0.000 0.961 236 A HN 0.463 nan 8.150 nan 0.000 0.499 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667