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 1i3h_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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 D N 0.877 121.271 120.400 -0.010 0.000 2.354 2 D HA 0.430 5.070 4.640 0.001 0.000 0.238 2 D C 0.050 176.359 176.300 0.015 0.000 1.250 2 D CA 0.928 54.918 54.000 -0.015 0.000 0.911 2 D CB 0.450 41.208 40.800 -0.071 0.000 1.163 2 D HN 0.405 nan 8.370 nan 0.000 0.456 3 T N 1.469 116.040 114.554 0.028 0.000 2.770 3 T HA 0.463 4.814 4.350 0.001 0.000 0.283 3 T C -0.159 174.571 174.700 0.049 0.000 0.988 3 T CA -0.604 61.534 62.100 0.064 0.000 0.957 3 T CB 0.651 69.569 68.868 0.083 0.000 0.930 3 T HN 0.097 nan 8.240 nan 0.000 0.443 4 I N 3.664 124.273 120.570 0.066 0.000 2.498 4 I HA 0.494 4.664 4.170 0.001 0.000 0.290 4 I C -0.383 175.813 176.117 0.132 0.000 1.032 4 I CA -0.952 60.362 61.300 0.024 0.000 1.073 4 I CB 1.949 39.793 38.000 -0.260 0.000 1.251 4 I HN 0.314 nan 8.210 nan 0.000 0.426 5 V N 4.874 124.858 119.914 0.117 0.000 2.555 5 V HA 0.907 5.027 4.120 0.001 0.000 0.302 5 V C 0.030 176.210 176.094 0.143 0.000 1.038 5 V CA -0.429 61.961 62.300 0.150 0.000 0.887 5 V CB 1.814 33.718 31.823 0.135 0.000 0.991 5 V HN 0.940 nan 8.190 nan 0.000 0.434 6 A N 3.897 126.829 122.820 0.186 0.000 2.606 6 A HA 0.866 5.186 4.320 0.001 0.000 0.293 6 A C -1.484 176.236 177.584 0.227 0.000 1.082 6 A CA -0.541 51.609 52.037 0.188 0.000 0.685 6 A CB 2.098 21.187 19.000 0.148 0.000 1.284 6 A HN 0.596 nan 8.150 nan 0.000 0.408 7 V N 2.310 122.388 119.914 0.272 0.000 2.347 7 V HA 0.395 4.516 4.120 0.001 0.000 0.280 7 V C -0.045 176.148 176.094 0.165 0.000 1.021 7 V CA -0.340 62.099 62.300 0.231 0.000 0.847 7 V CB 1.087 33.083 31.823 0.287 0.000 0.990 7 V HN 0.963 nan 8.190 nan 0.000 0.444 8 E N 5.334 125.593 120.200 0.098 0.000 2.216 8 E HA 0.605 4.955 4.350 0.001 0.000 0.279 8 E C -1.372 175.186 176.600 -0.071 0.000 0.997 8 E CA -0.930 55.495 56.400 0.041 0.000 0.817 8 E CB 1.696 31.436 29.700 0.066 0.000 1.096 8 E HN 0.351 nan 8.360 nan 0.000 0.393 9 L N 3.344 124.487 121.223 -0.134 0.000 2.321 9 L HA 0.233 4.573 4.340 0.001 0.000 0.272 9 L C -0.651 176.215 176.870 -0.007 0.000 1.050 9 L CA -0.267 54.376 54.840 -0.328 0.000 0.893 9 L CB 0.624 42.342 42.059 -0.568 0.000 1.272 9 L HN 0.610 nan 8.230 nan 0.000 0.435 10 D N 0.736 121.119 120.400 -0.028 0.000 2.396 10 D HA 0.151 4.791 4.640 0.001 0.000 0.225 10 D C 1.256 177.591 176.300 0.060 0.000 1.121 10 D CA -0.048 53.907 54.000 -0.074 0.000 0.853 10 D CB 1.296 41.855 40.800 -0.402 0.000 1.043 10 D HN 0.560 nan 8.370 nan 0.000 0.500 11 T N 1.072 115.753 114.554 0.211 0.000 3.067 11 T HA -0.014 4.336 4.350 0.001 0.000 0.261 11 T C 0.653 175.478 174.700 0.208 0.000 1.110 11 T CA 0.380 62.603 62.100 0.206 0.000 1.113 11 T CB -0.134 68.854 68.868 0.199 0.000 0.917 11 T HN 0.358 nan 8.240 nan 0.000 0.499 12 Y N 3.151 123.517 120.300 0.109 0.000 2.331 12 Y HA 0.454 5.005 4.550 0.002 0.000 0.334 12 Y C -2.835 173.155 175.900 0.151 0.000 0.960 12 Y CA -3.005 55.171 58.100 0.126 0.000 1.130 12 Y CB 2.153 40.691 38.460 0.131 0.000 1.164 12 Y HN -0.080 nan 8.280 nan 0.000 0.458 13 P HA 0.153 nan 4.420 nan 0.000 0.277 13 P C -1.403 175.822 177.300 -0.125 0.000 1.354 13 P CA -0.062 62.950 63.100 -0.147 0.000 0.891 13 P CB 0.188 31.749 31.700 -0.231 0.000 1.058 14 N N 1.669 120.422 118.700 0.088 0.000 2.918 14 N HA 0.067 4.807 4.740 0.001 0.000 0.247 14 N C 1.506 177.029 175.510 0.022 0.000 1.117 14 N CA -0.201 52.924 53.050 0.124 0.000 1.005 14 N CB 0.245 38.837 38.487 0.175 0.000 1.297 14 N HN 0.349 nan 8.380 nan 0.000 0.513 15 T N -2.501 112.039 114.554 -0.024 0.000 2.962 15 T HA -0.181 4.169 4.350 0.001 0.000 0.270 15 T C 1.297 175.975 174.700 -0.036 0.000 1.088 15 T CA 0.835 62.899 62.100 -0.061 0.000 1.127 15 T CB -0.099 68.722 68.868 -0.079 0.000 0.883 15 T HN 0.397 nan 8.240 nan 0.000 0.493 16 D N 2.521 122.917 120.400 -0.007 0.000 2.371 16 D HA -0.055 4.585 4.640 0.001 0.000 0.221 16 D C 1.413 177.707 176.300 -0.010 0.000 0.986 16 D CA 0.323 54.320 54.000 -0.005 0.000 0.899 16 D CB -0.577 40.229 40.800 0.010 0.000 0.902 16 D HN 0.787 nan 8.370 nan 0.000 0.530 17 I N -5.314 115.250 120.570 -0.010 0.000 3.707 17 I HA 0.630 4.800 4.170 0.001 0.000 0.330 17 I C 1.053 177.144 176.117 -0.042 0.000 1.572 17 I CA -0.355 60.932 61.300 -0.021 0.000 1.104 17 I CB 0.736 38.730 38.000 -0.009 0.000 1.240 17 I HN -0.024 nan 8.210 nan 0.000 0.475 18 G N 0.386 109.151 108.800 -0.059 0.000 2.175 18 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 18 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 18 G C -0.174 174.644 174.900 -0.136 0.000 0.982 18 G CA 0.092 45.139 45.100 -0.088 0.000 0.641 18 G HN 0.492 nan 8.290 nan 0.000 0.527 19 D N 1.984 122.303 120.400 -0.134 0.000 2.382 19 D HA 0.400 5.040 4.640 0.001 0.000 0.240 19 D C -1.227 174.845 176.300 -0.380 0.000 1.146 19 D CA -0.638 53.203 54.000 -0.266 0.000 0.897 19 D CB 1.026 41.756 40.800 -0.116 0.000 1.197 19 D HN 0.255 nan 8.370 nan 0.000 0.432 20 P HA 0.020 nan 4.420 nan 0.000 0.273 20 P C 0.092 176.988 177.300 -0.673 0.000 1.250 20 P CA -0.279 62.385 63.100 -0.726 0.000 0.793 20 P CB 0.404 31.418 31.700 -1.144 0.000 1.011 21 S N -0.777 114.561 115.700 -0.603 0.000 2.840 21 S HA 0.160 4.631 4.470 0.001 0.000 0.235 21 S C -0.081 174.440 174.600 -0.131 0.000 0.968 21 S CA -0.295 57.735 58.200 -0.283 0.000 1.026 21 S CB -1.584 61.547 63.200 -0.115 0.000 0.788 21 S HN 0.478 nan 8.310 nan 0.000 0.487 22 Y N -3.911 116.405 120.300 0.027 0.000 2.609 22 Y HA 0.754 5.304 4.550 -0.000 0.000 0.336 22 Y C -3.449 172.584 175.900 0.222 0.000 1.129 22 Y CA -3.434 54.710 58.100 0.073 0.000 1.040 22 Y CB -0.235 38.267 38.460 0.070 0.000 1.310 22 Y HN -0.161 nan 8.280 nan 0.000 0.460 23 P HA 0.128 nan 4.420 nan 0.000 0.267 23 P C -0.855 176.799 177.300 0.590 0.000 1.200 23 P CA 0.825 64.132 63.100 0.345 0.000 0.772 23 P CB 0.216 31.976 31.700 0.100 0.000 0.855 24 H N 0.992 120.373 119.070 0.519 0.000 3.042 24 H HA 0.512 5.068 4.556 0.001 0.000 0.346 24 H C -0.815 174.727 175.328 0.356 0.000 1.294 24 H CA -1.130 55.206 56.048 0.480 0.000 1.141 24 H CB 0.555 30.522 29.762 0.340 0.000 1.872 24 H HN 0.324 nan 8.280 nan 0.000 0.541 25 I N -0.446 120.269 120.570 0.242 0.000 2.577 25 I HA 0.891 5.062 4.170 0.001 0.000 0.305 25 I C -0.110 176.099 176.117 0.152 0.000 0.986 25 I CA -0.795 60.513 61.300 0.014 0.000 1.189 25 I CB 2.064 39.964 38.000 -0.166 0.000 1.355 25 I HN 0.778 nan 8.210 nan 0.000 0.476 26 G N 4.801 113.664 108.800 0.105 0.000 2.704 26 G HA2 0.644 4.605 3.960 0.001 0.000 0.293 26 G HA3 0.644 4.605 3.960 0.001 0.000 0.293 26 G C -1.481 173.476 174.900 0.095 0.000 1.421 26 G CA -0.812 44.366 45.100 0.130 0.000 0.870 26 G HN 0.645 nan 8.290 nan 0.000 0.492 27 I N 1.337 121.946 120.570 0.064 0.000 2.339 27 I HA 0.286 4.456 4.170 0.001 0.000 0.290 27 I C -1.066 175.055 176.117 0.007 0.000 0.994 27 I CA -0.708 60.634 61.300 0.070 0.000 1.191 27 I CB 1.910 39.967 38.000 0.096 0.000 1.343 27 I HN 0.191 nan 8.210 nan 0.000 0.458 28 D N 7.745 128.195 120.400 0.083 0.000 2.381 28 D HA 0.412 5.052 4.640 0.001 0.000 0.235 28 D C -0.410 175.969 176.300 0.131 0.000 1.068 28 D CA -0.148 53.903 54.000 0.085 0.000 0.832 28 D CB 1.989 42.909 40.800 0.200 0.000 1.101 28 D HN 0.154 nan 8.370 nan 0.000 0.515 29 I N 2.634 123.242 120.570 0.063 0.000 2.428 29 I HA 0.150 4.320 4.170 0.001 0.000 0.279 29 I C 0.693 176.870 176.117 0.100 0.000 1.040 29 I CA -0.477 60.893 61.300 0.117 0.000 1.171 29 I CB 0.595 38.676 38.000 0.134 0.000 1.312 29 I HN 0.452 nan 8.210 nan 0.000 0.470 30 K N 1.627 122.145 120.400 0.196 0.000 3.274 30 K HA -0.187 4.133 4.320 0.001 0.000 0.300 30 K C 0.199 176.801 176.600 0.003 0.000 1.230 30 K CA 0.966 57.378 56.287 0.208 0.000 0.884 30 K CB -0.910 31.665 32.500 0.125 0.000 1.242 30 K HN 0.627 nan 8.250 nan 0.000 0.467 31 S N -0.926 114.578 115.700 -0.326 0.000 2.543 31 S HA 0.311 4.782 4.470 0.001 0.000 0.274 31 S C 0.237 174.192 174.600 -1.075 0.000 1.149 31 S CA -0.373 57.348 58.200 -0.797 0.000 0.866 31 S CB 2.232 65.221 63.200 -0.352 0.000 1.111 31 S HN 0.056 nan 8.310 nan 0.000 0.457 32 V N 3.751 122.910 119.914 -1.258 0.000 2.759 32 V HA 0.165 4.285 4.120 0.001 0.000 0.256 32 V C 1.053 177.012 176.094 -0.226 0.000 1.080 32 V CA 1.350 63.322 62.300 -0.547 0.000 1.101 32 V CB -0.518 31.149 31.823 -0.261 0.000 0.698 32 V HN 0.726 nan 8.190 nan 0.000 0.477 33 R N 1.524 121.878 120.500 -0.243 0.000 2.351 33 R HA 0.213 4.554 4.340 0.001 0.000 0.321 33 R C 0.446 176.667 176.300 -0.131 0.000 1.182 33 R CA -0.088 55.927 56.100 -0.143 0.000 1.011 33 R CB 0.257 30.476 30.300 -0.134 0.000 1.048 33 R HN 0.354 nan 8.270 nan 0.000 0.490 34 S N 2.810 118.460 115.700 -0.083 0.000 2.558 34 S HA -0.017 4.453 4.470 0.001 0.000 0.288 34 S C 1.194 175.705 174.600 -0.149 0.000 1.318 34 S CA -0.279 57.872 58.200 -0.083 0.000 1.056 34 S CB 0.741 63.937 63.200 -0.007 0.000 0.853 34 S HN 0.439 nan 8.310 nan 0.000 0.505 35 K N 1.240 121.482 120.400 -0.263 0.000 2.217 35 K HA 0.110 4.431 4.320 0.001 0.000 0.202 35 K C 0.474 176.877 176.600 -0.327 0.000 1.051 35 K CA 1.018 57.044 56.287 -0.435 0.000 0.952 35 K CB -0.110 31.755 32.500 -1.060 0.000 0.736 35 K HN 0.457 nan 8.250 nan 0.000 0.453 36 K N 0.088 120.361 120.400 -0.210 0.000 2.542 36 K HA 0.214 4.534 4.320 0.001 0.000 0.259 36 K C -1.311 175.301 176.600 0.020 0.000 0.932 36 K CA -0.348 55.911 56.287 -0.045 0.000 0.820 36 K CB 1.796 34.316 32.500 0.035 0.000 1.345 36 K HN 0.038 nan 8.250 nan 0.000 0.432 37 T N -0.485 114.108 114.554 0.065 0.000 2.901 37 T HA 0.931 5.281 4.350 0.001 0.000 0.293 37 T C -1.105 173.696 174.700 0.168 0.000 1.084 37 T CA -0.884 61.296 62.100 0.133 0.000 1.008 37 T CB 1.812 70.750 68.868 0.116 0.000 1.170 37 T HN 0.621 nan 8.240 nan 0.000 0.509 38 A N 1.029 123.989 122.820 0.234 0.000 2.486 38 A HA 0.735 5.056 4.320 0.001 0.000 0.300 38 A C -0.440 177.350 177.584 0.344 0.000 1.048 38 A CA -1.039 51.137 52.037 0.232 0.000 0.696 38 A CB 1.498 20.594 19.000 0.159 0.000 1.278 38 A HN 1.059 nan 8.150 nan 0.000 0.405 39 K N 0.666 121.222 120.400 0.260 0.000 2.489 39 K HA 0.159 4.480 4.320 0.001 0.000 0.278 39 K C -1.178 175.612 176.600 0.318 0.000 1.000 39 K CA 0.387 56.779 56.287 0.175 0.000 1.012 39 K CB 0.368 32.664 32.500 -0.340 0.000 0.903 39 K HN 0.631 nan 8.250 nan 0.000 0.485 40 W N 5.450 126.844 121.300 0.157 0.000 2.647 40 W HA 0.308 4.969 4.660 0.001 0.000 0.328 40 W C -1.229 175.373 176.519 0.138 0.000 1.018 40 W CA -1.109 56.325 57.345 0.150 0.000 1.245 40 W CB 0.846 30.406 29.460 0.167 0.000 1.356 40 W HN 0.495 nan 8.180 nan 0.000 0.443 41 N N 6.998 125.666 118.700 -0.053 0.000 2.968 41 N HA 0.023 4.763 4.740 0.001 0.000 0.271 41 N C 0.345 175.543 175.510 -0.519 0.000 1.174 41 N CA -0.105 52.810 53.050 -0.224 0.000 1.096 41 N CB 0.386 38.829 38.487 -0.073 0.000 1.403 41 N HN 0.378 nan 8.380 nan 0.000 0.522 42 M N 1.349 120.357 119.600 -0.988 0.000 2.248 42 M HA -0.023 4.457 4.480 0.001 0.000 0.345 42 M C -0.200 175.776 176.300 -0.541 0.000 1.243 42 M CA 0.673 55.397 55.300 -0.960 0.000 1.090 42 M CB 0.136 32.031 32.600 -1.176 0.000 1.683 42 M HN 0.325 nan 8.290 nan 0.000 0.450 43 Q N 3.828 123.231 119.800 -0.662 0.000 2.394 43 Q HA 0.228 4.569 4.340 0.001 0.000 0.259 43 Q C -0.507 175.308 176.000 -0.308 0.000 1.021 43 Q CA -0.594 54.844 55.803 -0.608 0.000 0.805 43 Q CB 0.796 28.951 28.738 -0.972 0.000 1.226 43 Q HN 0.557 nan 8.270 nan 0.000 0.476 44 N N 1.309 119.901 118.700 -0.179 0.000 2.411 44 N HA -0.017 4.723 4.740 0.001 0.000 0.265 44 N C 0.855 176.339 175.510 -0.043 0.000 1.266 44 N CA 1.786 54.794 53.050 -0.069 0.000 0.889 44 N CB 0.554 38.998 38.487 -0.071 0.000 1.069 44 N HN 0.906 nan 8.380 nan 0.000 0.476 45 G N 2.220 111.034 108.800 0.024 0.000 2.176 45 G HA2 -0.222 3.739 3.960 0.001 0.000 0.253 45 G HA3 -0.222 3.739 3.960 0.001 0.000 0.253 45 G C -0.100 174.827 174.900 0.044 0.000 0.979 45 G CA 0.162 45.283 45.100 0.035 0.000 0.641 45 G HN 0.593 nan 8.290 nan 0.000 0.530 46 K N 0.178 120.608 120.400 0.051 0.000 2.123 46 K HA 0.698 5.018 4.320 0.001 0.000 0.248 46 K C 0.266 176.995 176.600 0.214 0.000 0.969 46 K CA -0.869 55.474 56.287 0.093 0.000 0.882 46 K CB 2.014 34.507 32.500 -0.012 0.000 1.080 46 K HN 0.127 nan 8.250 nan 0.000 0.441 47 V N 1.669 121.664 119.914 0.135 0.000 2.432 47 V HA 0.346 4.466 4.120 0.001 0.000 0.271 47 V C 0.819 176.785 176.094 -0.214 0.000 1.046 47 V CA -0.475 61.807 62.300 -0.030 0.000 0.945 47 V CB 0.874 32.679 31.823 -0.031 0.000 0.992 47 V HN 0.828 nan 8.190 nan 0.000 0.471 48 G N 3.320 111.596 108.800 -0.874 0.000 2.461 48 G HA2 0.660 4.620 3.960 0.001 0.000 0.329 48 G HA3 0.660 4.620 3.960 0.001 0.000 0.329 48 G C -0.592 173.646 174.900 -1.104 0.000 1.170 48 G CA -0.428 43.816 45.100 -1.427 0.000 0.935 48 G HN 0.576 nan 8.290 nan 0.000 0.492 49 T N -0.007 114.211 114.554 -0.560 0.000 2.848 49 T HA 0.660 5.010 4.350 0.001 0.000 0.285 49 T C -0.219 174.394 174.700 -0.145 0.000 0.995 49 T CA -0.139 61.809 62.100 -0.253 0.000 0.970 49 T CB 1.676 70.441 68.868 -0.172 0.000 0.976 49 T HN 0.908 nan 8.240 nan 0.000 0.441 50 A N 2.571 125.225 122.820 -0.278 0.000 2.342 50 A HA 0.757 5.078 4.320 0.001 0.000 0.323 50 A C -1.122 176.345 177.584 -0.195 0.000 1.125 50 A CA -0.568 51.239 52.037 -0.383 0.000 0.785 50 A CB 0.757 19.198 19.000 -0.931 0.000 1.221 50 A HN 0.927 nan 8.150 nan 0.000 0.463 51 H N 1.042 120.003 119.070 -0.182 0.000 2.782 51 H HA 0.679 5.236 4.556 0.000 0.000 0.347 51 H C -1.631 173.661 175.328 -0.060 0.000 1.038 51 H CA -0.445 55.543 56.048 -0.101 0.000 1.255 51 H CB 0.914 30.630 29.762 -0.077 0.000 1.623 51 H HN 0.495 nan 8.280 nan 0.000 0.525 52 I N 6.709 127.068 120.570 -0.351 0.000 2.465 52 I HA 0.395 4.565 4.170 0.001 0.000 0.291 52 I C -0.551 175.373 176.117 -0.323 0.000 1.014 52 I CA -0.613 60.563 61.300 -0.207 0.000 1.093 52 I CB 1.647 39.610 38.000 -0.062 0.000 1.267 52 I HN 0.584 nan 8.210 nan 0.000 0.431 53 I N 2.828 123.264 120.570 -0.223 0.000 2.865 53 I HA 0.722 4.892 4.170 0.001 0.000 0.302 53 I C -1.785 174.171 176.117 -0.268 0.000 1.140 53 I CA -1.021 60.102 61.300 -0.296 0.000 1.021 53 I CB 2.551 40.401 38.000 -0.251 0.000 1.233 53 I HN 0.612 nan 8.210 nan 0.000 0.427 54 Y N 3.754 123.671 120.300 -0.637 0.000 2.521 54 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 54 Y C -1.876 173.758 175.900 -0.444 0.000 1.151 54 Y CA -0.619 57.133 58.100 -0.580 0.000 1.054 54 Y CB 1.871 39.782 38.460 -0.916 0.000 1.338 54 Y HN 0.980 nan 8.280 nan 0.000 0.453 55 N N 0.112 118.228 118.700 -0.974 0.000 2.416 55 N HA 0.370 5.110 4.740 0.001 0.000 0.276 55 N C -0.634 174.378 175.510 -0.830 0.000 1.261 55 N CA -0.262 52.396 53.050 -0.654 0.000 0.790 55 N CB 1.796 40.081 38.487 -0.337 0.000 1.554 55 N HN 0.411 nan 8.380 nan 0.000 0.481 56 S N -0.586 114.907 115.700 -0.345 0.000 2.562 56 S HA 0.003 4.473 4.470 0.001 0.000 0.221 56 S C 1.177 175.683 174.600 -0.157 0.000 0.975 56 S CA 0.369 58.467 58.200 -0.169 0.000 0.918 56 S CB -0.434 62.782 63.200 0.026 0.000 0.772 56 S HN 0.366 nan 8.310 nan 0.000 0.531 57 V N 2.409 122.215 119.914 -0.179 0.000 2.302 57 V HA -0.069 4.052 4.120 0.001 0.000 0.243 57 V C 2.149 178.153 176.094 -0.149 0.000 1.036 57 V CA 1.904 64.125 62.300 -0.131 0.000 1.020 57 V CB -0.537 31.218 31.823 -0.113 0.000 0.657 57 V HN 0.445 nan 8.190 nan 0.000 0.453 58 D N -0.523 119.754 120.400 -0.205 0.000 2.271 58 D HA 0.027 4.668 4.640 0.001 0.000 0.206 58 D C 0.799 176.977 176.300 -0.203 0.000 0.967 58 D CA 0.190 54.079 54.000 -0.185 0.000 0.867 58 D CB -0.092 40.597 40.800 -0.185 0.000 0.960 58 D HN 0.409 nan 8.370 nan 0.000 0.509 59 K N 0.366 120.575 120.400 -0.319 0.000 3.257 59 K HA -0.229 4.092 4.320 0.001 0.000 0.270 59 K C 0.097 176.641 176.600 -0.093 0.000 0.984 59 K CA 0.299 56.458 56.287 -0.213 0.000 0.739 59 K CB -1.220 31.246 32.500 -0.058 0.000 1.351 59 K HN 0.127 nan 8.250 nan 0.000 0.463 60 R N 1.342 121.738 120.500 -0.174 0.000 2.502 60 R HA 0.314 4.655 4.340 0.001 0.000 0.298 60 R C -1.408 174.952 176.300 0.101 0.000 1.018 60 R CA -0.910 55.178 56.100 -0.020 0.000 0.899 60 R CB 0.949 31.208 30.300 -0.067 0.000 1.181 60 R HN 0.139 nan 8.270 nan 0.000 0.444 61 L N 3.098 124.479 121.223 0.264 0.000 2.265 61 L HA 0.488 4.828 4.340 0.001 0.000 0.288 61 L C -1.120 175.861 176.870 0.184 0.000 1.058 61 L CA 0.510 55.529 54.840 0.298 0.000 0.809 61 L CB 1.608 43.874 42.059 0.345 0.000 1.179 61 L HN 0.549 nan 8.230 nan 0.000 0.429 62 S N 3.341 119.108 115.700 0.112 0.000 2.570 62 S HA 0.973 5.443 4.470 0.001 0.000 0.286 62 S C -0.943 173.692 174.600 0.058 0.000 1.099 62 S CA -0.373 57.873 58.200 0.077 0.000 0.913 62 S CB 1.878 65.098 63.200 0.033 0.000 1.085 62 S HN 0.937 nan 8.310 nan 0.000 0.480 63 A N 1.500 124.354 122.820 0.057 0.000 2.515 63 A HA 0.855 5.175 4.320 0.001 0.000 0.298 63 A C -1.566 176.032 177.584 0.023 0.000 1.059 63 A CA -0.639 51.418 52.037 0.032 0.000 0.698 63 A CB 1.363 20.388 19.000 0.040 0.000 1.289 63 A HN 0.627 nan 8.150 nan 0.000 0.404 64 V N 1.364 121.289 119.914 0.018 0.000 2.686 64 V HA 0.603 4.724 4.120 0.001 0.000 0.306 64 V C -0.755 175.318 176.094 -0.035 0.000 1.065 64 V CA -0.560 61.747 62.300 0.011 0.000 0.894 64 V CB 1.717 33.568 31.823 0.046 0.000 1.004 64 V HN 0.766 nan 8.190 nan 0.000 0.424 65 V N 3.562 123.438 119.914 -0.064 0.000 2.540 65 V HA 0.831 4.951 4.120 0.001 0.000 0.302 65 V C -0.074 176.033 176.094 0.022 0.000 1.035 65 V CA -0.329 61.914 62.300 -0.096 0.000 0.873 65 V CB 2.043 33.672 31.823 -0.323 0.000 0.992 65 V HN 1.042 nan 8.190 nan 0.000 0.428 66 S N 3.743 119.429 115.700 -0.024 0.000 2.595 66 S HA 0.866 5.336 4.470 0.001 0.000 0.281 66 S C -1.568 172.942 174.600 -0.150 0.000 1.117 66 S CA -0.739 57.468 58.200 0.013 0.000 0.873 66 S CB 1.961 65.158 63.200 -0.004 0.000 1.108 66 S HN 0.438 nan 8.310 nan 0.000 0.477 67 Y N 0.059 120.416 120.300 0.095 0.000 2.536 67 Y HA 0.584 5.134 4.550 0.001 0.000 0.347 67 Y C -2.550 173.362 175.900 0.021 0.000 1.000 67 Y CA -2.192 55.933 58.100 0.042 0.000 1.051 67 Y CB 1.472 39.966 38.460 0.056 0.000 1.259 67 Y HN 0.502 nan 8.280 nan 0.000 0.468 68 P HA 0.049 nan 4.420 nan 0.000 0.262 68 P C -0.314 177.035 177.300 0.082 0.000 1.182 68 P CA 0.812 63.964 63.100 0.086 0.000 0.761 68 P CB 0.331 32.070 31.700 0.065 0.000 0.795 69 N N -1.007 117.727 118.700 0.056 0.000 2.936 69 N HA -0.197 4.544 4.740 0.001 0.000 0.236 69 N C -0.105 175.434 175.510 0.048 0.000 0.930 69 N CA 1.715 54.791 53.050 0.042 0.000 0.966 69 N CB -1.760 36.744 38.487 0.028 0.000 1.090 69 N HN 0.563 nan 8.380 nan 0.000 0.592 70 A N -0.571 122.296 122.820 0.077 0.000 2.350 70 A HA 0.619 4.939 4.320 0.001 0.000 0.318 70 A C -0.474 177.165 177.584 0.091 0.000 1.132 70 A CA -0.549 51.536 52.037 0.081 0.000 0.811 70 A CB 0.958 20.022 19.000 0.107 0.000 1.313 70 A HN 0.056 nan 8.150 nan 0.000 0.454 71 D N 1.218 121.667 120.400 0.083 0.000 2.449 71 D HA 0.319 4.959 4.640 0.001 0.000 0.236 71 D C 0.413 176.791 176.300 0.129 0.000 1.149 71 D CA 0.815 54.866 54.000 0.085 0.000 0.878 71 D CB 0.678 41.520 40.800 0.070 0.000 1.198 71 D HN 0.358 nan 8.370 nan 0.000 0.446 72 S N 0.044 115.810 115.700 0.110 0.000 2.669 72 S HA 0.656 5.126 4.470 0.001 0.000 0.270 72 S C -0.060 174.627 174.600 0.145 0.000 1.225 72 S CA -0.841 57.438 58.200 0.131 0.000 0.991 72 S CB 1.453 64.699 63.200 0.077 0.000 0.987 72 S HN 0.528 nan 8.310 nan 0.000 0.552 73 A N 1.324 124.240 122.820 0.160 0.000 2.318 73 A HA 0.710 5.031 4.320 0.001 0.000 0.324 73 A C -0.333 177.292 177.584 0.068 0.000 1.170 73 A CA -0.568 51.556 52.037 0.145 0.000 0.810 73 A CB 0.715 19.851 19.000 0.226 0.000 1.198 73 A HN 0.623 nan 8.150 nan 0.000 0.484 74 T N 1.185 115.781 114.554 0.069 0.000 2.893 74 T HA 0.617 4.967 4.350 0.001 0.000 0.293 74 T C -1.147 173.593 174.700 0.067 0.000 1.027 74 T CA -0.472 61.660 62.100 0.054 0.000 0.988 74 T CB 1.570 70.469 68.868 0.052 0.000 1.043 74 T HN 1.024 nan 8.240 nan 0.000 0.461 75 V N 1.880 121.834 119.914 0.067 0.000 2.971 75 V HA 0.848 4.969 4.120 0.001 0.000 0.309 75 V C -1.345 174.810 176.094 0.101 0.000 1.130 75 V CA -0.265 62.088 62.300 0.089 0.000 0.964 75 V CB 2.487 34.366 31.823 0.094 0.000 1.029 75 V HN 0.970 nan 8.190 nan 0.000 0.427 76 S N 4.251 120.026 115.700 0.125 0.000 2.546 76 S HA 0.782 5.252 4.470 0.001 0.000 0.274 76 S C -2.037 172.705 174.600 0.236 0.000 1.121 76 S CA -0.438 57.849 58.200 0.146 0.000 0.887 76 S CB 1.863 65.120 63.200 0.094 0.000 1.094 76 S HN 0.848 nan 8.310 nan 0.000 0.474 77 Y N 1.317 121.662 120.300 0.076 0.000 2.441 77 Y HA 0.362 4.913 4.550 0.001 0.000 0.334 77 Y C -1.691 174.260 175.900 0.084 0.000 1.061 77 Y CA -1.041 57.105 58.100 0.076 0.000 1.032 77 Y CB 1.185 39.697 38.460 0.086 0.000 1.266 77 Y HN 0.545 nan 8.280 nan 0.000 0.441 78 D N 4.747 124.882 120.400 -0.443 0.000 2.339 78 D HA 0.405 5.046 4.640 0.001 0.000 0.256 78 D C -1.002 174.980 176.300 -0.529 0.000 1.214 78 D CA 0.609 54.395 54.000 -0.357 0.000 0.877 78 D CB 1.600 42.242 40.800 -0.264 0.000 1.111 78 D HN 0.355 nan 8.370 nan 0.000 0.478 79 V N 2.570 122.388 119.914 -0.160 0.000 2.891 79 V HA 0.183 4.303 4.120 0.001 0.000 0.304 79 V C -1.707 174.456 176.094 0.114 0.000 1.171 79 V CA -0.866 61.412 62.300 -0.038 0.000 0.943 79 V CB 2.587 34.478 31.823 0.112 0.000 1.037 79 V HN 0.335 nan 8.190 nan 0.000 0.427 80 D N 5.182 125.618 120.400 0.061 0.000 2.396 80 D HA 0.319 4.960 4.640 0.001 0.000 0.225 80 D C 1.080 177.398 176.300 0.029 0.000 1.121 80 D CA -0.122 53.927 54.000 0.082 0.000 0.853 80 D CB 1.489 42.284 40.800 -0.008 0.000 1.043 80 D HN 0.582 nan 8.370 nan 0.000 0.500 81 L N 2.752 124.002 121.223 0.045 0.000 2.353 81 L HA -0.128 4.212 4.340 0.001 0.000 0.220 81 L C 1.316 178.101 176.870 -0.142 0.000 1.133 81 L CA 0.605 55.417 54.840 -0.046 0.000 0.798 81 L CB -0.077 41.885 42.059 -0.162 0.000 0.922 81 L HN 0.335 nan 8.230 nan 0.000 0.445 82 D N 0.142 120.314 120.400 -0.380 0.000 2.182 82 D HA -0.168 4.472 4.640 0.001 0.000 0.201 82 D C 1.693 177.656 176.300 -0.561 0.000 0.986 82 D CA 0.956 54.356 54.000 -1.000 0.000 0.847 82 D CB -0.098 40.166 40.800 -0.895 0.000 0.942 82 D HN 0.214 nan 8.370 nan 0.000 0.467 83 N N -0.629 117.919 118.700 -0.253 0.000 2.398 83 N HA 0.014 4.754 4.740 0.001 0.000 0.188 83 N C 0.973 176.470 175.510 -0.022 0.000 1.122 83 N CA 0.169 53.148 53.050 -0.117 0.000 0.866 83 N CB 1.049 39.493 38.487 -0.071 0.000 0.970 83 N HN 0.139 nan 8.380 nan 0.000 0.462 84 V N -0.583 119.338 119.914 0.010 0.000 3.058 84 V HA 0.264 4.384 4.120 0.001 0.000 0.233 84 V C 0.708 176.882 176.094 0.135 0.000 1.255 84 V CA 0.261 62.608 62.300 0.078 0.000 1.267 84 V CB 0.716 32.592 31.823 0.088 0.000 1.049 84 V HN -0.029 nan 8.190 nan 0.000 0.486 85 L N 2.130 123.471 121.223 0.196 0.000 2.352 85 L HA 0.491 4.831 4.340 0.001 0.000 0.269 85 L C -2.298 174.841 176.870 0.447 0.000 1.034 85 L CA -1.832 53.170 54.840 0.271 0.000 0.806 85 L CB 1.643 43.857 42.059 0.259 0.000 1.244 85 L HN 0.099 nan 8.230 nan 0.000 0.447 86 P HA 0.007 nan 4.420 nan 0.000 0.272 86 P C 0.074 177.424 177.300 0.083 0.000 1.240 86 P CA -0.262 63.001 63.100 0.272 0.000 0.791 86 P CB 0.813 32.603 31.700 0.151 0.000 0.978 87 E N 0.561 120.536 120.200 -0.374 0.000 2.085 87 E HA -0.155 4.196 4.350 0.001 0.000 0.194 87 E C -0.351 175.926 176.600 -0.537 0.000 0.994 87 E CA 1.057 56.783 56.400 -1.122 0.000 0.801 87 E CB -0.032 29.101 29.700 -0.944 0.000 0.743 87 E HN 0.412 nan 8.360 nan 0.000 0.453 88 W N 0.462 121.628 121.300 -0.223 0.000 2.520 88 W HA 0.420 5.081 4.660 0.001 0.000 0.323 88 W C -0.517 175.958 176.519 -0.073 0.000 1.062 88 W CA -0.845 56.420 57.345 -0.133 0.000 1.215 88 W CB 1.630 30.978 29.460 -0.186 0.000 1.340 88 W HN -0.131 nan 8.180 nan 0.000 0.516 89 V N 0.180 120.213 119.914 0.199 0.000 3.182 89 V HA 0.686 4.807 4.120 0.001 0.000 0.308 89 V C -0.640 175.494 176.094 0.067 0.000 1.240 89 V CA -1.862 60.493 62.300 0.091 0.000 1.063 89 V CB 2.060 33.899 31.823 0.027 0.000 1.076 89 V HN 0.575 nan 8.190 nan 0.000 0.446 90 R N 0.123 120.617 120.500 -0.011 0.000 2.787 90 R HA 0.866 5.207 4.340 0.001 0.000 0.271 90 R C -0.999 175.176 176.300 -0.209 0.000 0.993 90 R CA -0.578 55.484 56.100 -0.063 0.000 0.993 90 R CB 2.220 32.480 30.300 -0.067 0.000 1.155 90 R HN 0.997 nan 8.270 nan 0.000 0.486 91 V N -1.427 118.336 119.914 -0.251 0.000 2.715 91 V HA 1.003 5.124 4.120 0.001 0.000 0.310 91 V C -0.084 175.800 176.094 -0.350 0.000 1.054 91 V CA -0.425 61.609 62.300 -0.443 0.000 0.928 91 V CB 1.672 33.209 31.823 -0.475 0.000 1.007 91 V HN 0.911 nan 8.190 nan 0.000 0.437 92 G N 2.254 110.543 108.800 -0.852 0.000 2.600 92 G HA2 0.646 4.606 3.960 0.001 0.000 0.293 92 G HA3 0.646 4.606 3.960 0.001 0.000 0.293 92 G C -1.914 172.454 174.900 -0.885 0.000 1.408 92 G CA -1.022 43.604 45.100 -0.790 0.000 0.782 92 G HN 0.897 nan 8.290 nan 0.000 0.482 93 L N 0.447 121.309 121.223 -0.602 0.000 2.362 93 L HA 0.792 5.133 4.340 0.001 0.000 0.271 93 L C 0.041 176.875 176.870 -0.061 0.000 1.002 93 L CA -0.872 53.696 54.840 -0.454 0.000 0.818 93 L CB 2.185 43.753 42.059 -0.818 0.000 1.298 93 L HN 0.556 nan 8.230 nan 0.000 0.420 94 S N 1.227 116.899 115.700 -0.048 0.000 2.569 94 S HA 0.957 5.428 4.470 0.001 0.000 0.280 94 S C -1.249 173.276 174.600 -0.126 0.000 1.111 94 S CA -0.195 57.949 58.200 -0.093 0.000 0.887 94 S CB 2.027 65.093 63.200 -0.225 0.000 1.095 94 S HN 0.809 nan 8.310 nan 0.000 0.476 95 A N 1.720 124.473 122.820 -0.111 0.000 2.610 95 A HA 0.898 5.218 4.320 0.001 0.000 0.291 95 A C -0.764 176.783 177.584 -0.062 0.000 1.086 95 A CA -0.555 51.436 52.037 -0.076 0.000 0.677 95 A CB 1.469 20.432 19.000 -0.062 0.000 1.278 95 A HN 0.893 nan 8.150 nan 0.000 0.414 96 S N -1.415 114.265 115.700 -0.032 0.000 2.615 96 S HA 0.885 5.356 4.470 0.001 0.000 0.269 96 S C -0.687 173.909 174.600 -0.007 0.000 1.161 96 S CA 0.317 58.500 58.200 -0.029 0.000 0.817 96 S CB 1.762 64.940 63.200 -0.037 0.000 1.131 96 S HN 1.992 nan 8.310 nan 0.000 0.467 97 T N -0.716 113.827 114.554 -0.019 0.000 2.865 97 T HA 0.900 5.250 4.350 0.001 0.000 0.294 97 T C 0.282 174.951 174.700 -0.053 0.000 1.119 97 T CA -0.072 62.017 62.100 -0.019 0.000 1.007 97 T CB 1.352 70.215 68.868 -0.009 0.000 1.225 97 T HN 0.924 nan 8.240 nan 0.000 0.515 98 G N -0.145 108.603 108.800 -0.086 0.000 3.366 98 G HA2 0.466 4.427 3.960 0.001 0.000 0.179 98 G HA3 0.466 4.427 3.960 0.001 0.000 0.179 98 G C 0.424 175.213 174.900 -0.184 0.000 1.143 98 G CA -0.057 44.965 45.100 -0.130 0.000 0.810 98 G HN 0.809 nan 8.290 nan 0.000 0.697 99 L N -0.361 120.690 121.223 -0.285 0.000 2.046 99 L HA 0.308 4.649 4.340 0.001 0.000 0.208 99 L C 0.684 177.200 176.870 -0.589 0.000 1.077 99 L CA 1.070 55.641 54.840 -0.449 0.000 0.747 99 L CB -0.708 40.991 42.059 -0.601 0.000 0.896 99 L HN 0.391 nan 8.230 nan 0.000 0.432 100 Y N 0.186 120.388 120.300 -0.163 0.000 2.519 100 Y HA 0.480 5.031 4.550 0.002 0.000 0.324 100 Y C 0.364 176.222 175.900 -0.070 0.000 1.214 100 Y CA -0.789 57.253 58.100 -0.097 0.000 1.260 100 Y CB 0.901 39.311 38.460 -0.084 0.000 1.311 100 Y HN -0.004 nan 8.280 nan 0.000 0.505 101 K N 0.262 120.760 120.400 0.163 0.000 2.533 101 K HA 0.690 5.010 4.320 0.001 0.000 0.284 101 K C -1.903 174.756 176.600 0.099 0.000 1.025 101 K CA -0.979 55.360 56.287 0.087 0.000 0.900 101 K CB 3.161 35.691 32.500 0.049 0.000 1.519 101 K HN 0.791 nan 8.250 nan 0.000 0.432 102 E N -0.211 120.036 120.200 0.078 0.000 2.392 102 E HA 0.126 4.476 4.350 0.001 0.000 0.281 102 E C -1.298 175.348 176.600 0.076 0.000 1.088 102 E CA -0.937 55.514 56.400 0.086 0.000 0.850 102 E CB 1.185 30.951 29.700 0.110 0.000 1.267 102 E HN 0.723 nan 8.360 nan 0.000 0.438 103 T N 0.428 115.032 114.554 0.084 0.000 2.919 103 T HA 0.284 4.634 4.350 0.001 0.000 0.302 103 T C 0.060 174.824 174.700 0.106 0.000 1.031 103 T CA -0.603 61.546 62.100 0.082 0.000 1.127 103 T CB 0.276 69.196 68.868 0.086 0.000 0.952 103 T HN 0.448 nan 8.240 nan 0.000 0.540 104 N N 2.497 121.245 118.700 0.080 0.000 2.818 104 N HA 0.191 4.932 4.740 0.001 0.000 0.301 104 N C -0.833 174.721 175.510 0.072 0.000 1.821 104 N CA -0.332 52.768 53.050 0.084 0.000 0.930 104 N CB 1.183 39.689 38.487 0.031 0.000 1.263 104 N HN 0.642 nan 8.380 nan 0.000 0.487 105 T N 1.513 116.145 114.554 0.130 0.000 2.743 105 T HA 0.376 4.726 4.350 0.001 0.000 0.293 105 T C 0.613 175.413 174.700 0.167 0.000 0.945 105 T CA -0.252 61.911 62.100 0.106 0.000 1.030 105 T CB 1.249 70.188 68.868 0.120 0.000 0.912 105 T HN 0.069 nan 8.240 nan 0.000 0.483 106 I N 4.639 125.258 120.570 0.082 0.000 2.321 106 I HA 0.243 4.414 4.170 0.001 0.000 0.291 106 I C 0.996 177.260 176.117 0.245 0.000 0.998 106 I CA -0.458 60.942 61.300 0.166 0.000 1.227 106 I CB 1.274 39.266 38.000 -0.013 0.000 1.368 106 I HN 0.655 nan 8.210 nan 0.000 0.466 107 L N 4.174 125.612 121.223 0.357 0.000 2.354 107 L HA 0.099 4.439 4.340 0.001 0.000 0.212 107 L C 0.646 177.812 176.870 0.494 0.000 1.091 107 L CA 0.514 55.576 54.840 0.370 0.000 0.828 107 L CB 0.027 42.229 42.059 0.239 0.000 0.973 107 L HN 0.768 nan 8.230 nan 0.000 0.461 108 S N -2.277 113.759 115.700 0.561 0.000 2.547 108 S HA 0.497 4.968 4.470 0.001 0.000 0.270 108 S C -2.065 172.984 174.600 0.748 0.000 1.150 108 S CA -0.722 57.810 58.200 0.555 0.000 0.850 108 S CB 2.342 65.741 63.200 0.332 0.000 1.118 108 S HN 0.155 nan 8.310 nan 0.000 0.461 109 W N 2.615 124.220 121.300 0.508 0.000 3.326 109 W HA 0.671 5.332 4.660 0.001 0.000 0.333 109 W C -1.258 175.479 176.519 0.364 0.000 1.108 109 W CA -0.329 57.338 57.345 0.536 0.000 1.245 109 W CB 1.528 31.413 29.460 0.709 0.000 1.331 109 W HN 1.236 nan 8.180 nan 0.000 0.464 110 S N 4.484 120.311 115.700 0.212 0.000 2.599 110 S HA 0.904 5.375 4.470 0.001 0.000 0.294 110 S C -1.542 172.792 174.600 -0.443 0.000 1.094 110 S CA -0.643 57.385 58.200 -0.287 0.000 0.931 110 S CB 2.815 65.951 63.200 -0.108 0.000 1.093 110 S HN 0.658 nan 8.310 nan 0.000 0.488 111 F N 0.328 119.609 119.950 -1.114 0.000 2.615 111 F HA 0.646 5.174 4.527 0.000 0.000 0.312 111 F C -1.330 174.093 175.800 -0.629 0.000 1.119 111 F CA 0.015 57.463 58.000 -0.920 0.000 0.979 111 F CB 2.032 40.178 39.000 -1.424 0.000 1.266 111 F HN 0.760 nan 8.300 nan 0.000 0.444 112 T N 3.518 117.446 114.554 -1.044 0.000 2.916 112 T HA 0.568 4.918 4.350 0.001 0.000 0.298 112 T C -1.410 172.768 174.700 -0.869 0.000 1.031 112 T CA -0.751 60.954 62.100 -0.659 0.000 0.993 112 T CB 1.680 70.376 68.868 -0.287 0.000 1.045 112 T HN 0.607 nan 8.240 nan 0.000 0.454 113 S N 2.240 117.684 115.700 -0.426 0.000 2.526 113 S HA 0.729 5.199 4.470 0.001 0.000 0.293 113 S C -1.446 173.141 174.600 -0.022 0.000 1.092 113 S CA -0.821 57.304 58.200 -0.124 0.000 0.980 113 S CB 0.743 64.032 63.200 0.148 0.000 1.048 113 S HN 0.589 nan 8.310 nan 0.000 0.483 114 K N 2.127 122.530 120.400 0.004 0.000 2.422 114 K HA 0.641 4.961 4.320 0.001 0.000 0.251 114 K C -1.869 174.735 176.600 0.007 0.000 0.933 114 K CA -0.924 55.362 56.287 -0.001 0.000 0.798 114 K CB 2.129 34.612 32.500 -0.028 0.000 1.238 114 K HN 0.426 nan 8.250 nan 0.000 0.428 115 L N 2.480 123.696 121.223 -0.011 0.000 2.476 115 L HA 0.414 4.755 4.340 0.001 0.000 0.269 115 L C -1.634 175.222 176.870 -0.023 0.000 0.965 115 L CA -0.396 54.419 54.840 -0.042 0.000 0.845 115 L CB 1.582 43.560 42.059 -0.136 0.000 1.259 115 L HN 0.550 nan 8.230 nan 0.000 0.403 116 K N 2.744 123.136 120.400 -0.013 0.000 2.345 116 K HA 0.807 5.127 4.320 0.001 0.000 0.255 116 K C -0.479 176.125 176.600 0.007 0.000 0.934 116 K CA -0.243 56.048 56.287 0.007 0.000 0.801 116 K CB 1.678 34.185 32.500 0.010 0.000 1.137 116 K HN 0.674 nan 8.250 nan 0.000 0.424 117 S N 1.924 117.634 115.700 0.017 0.000 2.719 117 S HA 0.234 4.704 4.470 0.001 0.000 0.285 117 S C 0.608 175.217 174.600 0.016 0.000 1.137 117 S CA -0.286 57.924 58.200 0.016 0.000 1.012 117 S CB 0.630 63.843 63.200 0.021 0.000 1.134 117 S HN 0.790 nan 8.310 nan 0.000 0.544 118 N N -0.123 118.584 118.700 0.012 0.000 2.398 118 N HA 0.026 4.767 4.740 0.001 0.000 0.188 118 N C -0.182 175.326 175.510 -0.004 0.000 1.122 118 N CA -0.251 52.802 53.050 0.005 0.000 0.866 118 N CB -0.060 38.430 38.487 0.005 0.000 0.970 118 N HN 0.465 nan 8.380 nan 0.000 0.462 119 S N 0.736 116.433 115.700 -0.004 0.000 2.579 119 S HA 0.049 4.519 4.470 0.001 0.000 0.275 119 S C 0.209 174.777 174.600 -0.053 0.000 1.345 119 S CA -0.385 57.801 58.200 -0.023 0.000 1.031 119 S CB 1.041 64.233 63.200 -0.014 0.000 0.892 119 S HN 0.105 nan 8.310 nan 0.000 0.529 120 T N 2.932 117.420 114.554 -0.109 0.000 2.769 120 T HA 0.259 4.610 4.350 0.001 0.000 0.293 120 T C 0.926 175.329 174.700 -0.495 0.000 0.931 120 T CA 0.397 62.369 62.100 -0.213 0.000 1.139 120 T CB -0.361 68.381 68.868 -0.211 0.000 0.881 120 T HN 1.032 nan 8.240 nan 0.000 0.532 121 H N 1.038 120.108 119.070 0.001 0.000 5.013 121 H HA -0.269 4.288 4.556 0.001 0.000 0.092 121 H C 0.396 175.724 175.328 -0.001 0.000 0.584 121 H CA 1.427 57.473 56.048 -0.003 0.000 1.167 121 H CB -2.108 27.650 29.762 -0.006 0.000 0.604 121 H HN 0.653 nan 8.280 nan 0.000 0.631 122 E N 1.658 121.994 120.200 0.227 0.000 1.210 122 E HA -0.145 4.205 4.350 0.001 0.000 0.205 122 E C -0.364 176.304 176.600 0.113 0.000 0.938 122 E CA 1.390 57.882 56.400 0.152 0.000 0.589 122 E CB -0.534 29.197 29.700 0.051 0.000 1.000 122 E HN 0.707 nan 8.360 nan 0.000 0.261 123 T N 2.772 117.393 114.554 0.110 0.000 2.861 123 T HA 0.513 4.863 4.350 0.001 0.000 0.287 123 T C -0.503 174.225 174.700 0.046 0.000 1.003 123 T CA -1.022 61.111 62.100 0.055 0.000 0.977 123 T CB 0.696 69.581 68.868 0.029 0.000 0.996 123 T HN 0.192 nan 8.240 nan 0.000 0.448 124 N N 2.067 120.793 118.700 0.042 0.000 2.492 124 N HA 0.823 5.564 4.740 0.001 0.000 0.289 124 N C -0.824 174.712 175.510 0.044 0.000 1.133 124 N CA -0.404 52.679 53.050 0.056 0.000 0.961 124 N CB 1.732 40.264 38.487 0.076 0.000 1.186 124 N HN 0.922 nan 8.380 nan 0.000 0.493 125 A N 0.628 123.483 122.820 0.058 0.000 2.594 125 A HA 0.690 5.010 4.320 0.001 0.000 0.295 125 A C -1.842 175.797 177.584 0.091 0.000 1.071 125 A CA -0.519 51.548 52.037 0.050 0.000 0.685 125 A CB 1.138 20.145 19.000 0.013 0.000 1.285 125 A HN 0.513 nan 8.150 nan 0.000 0.405 126 L N 1.721 123.005 121.223 0.102 0.000 2.386 126 L HA 0.701 5.041 4.340 0.001 0.000 0.271 126 L C -0.837 176.084 176.870 0.085 0.000 0.993 126 L CA -0.044 54.883 54.840 0.144 0.000 0.819 126 L CB 1.778 43.986 42.059 0.248 0.000 1.294 126 L HN 0.875 nan 8.230 nan 0.000 0.414 127 H N 4.877 123.913 119.070 -0.057 0.000 2.759 127 H HA 0.540 5.096 4.556 0.001 0.000 0.354 127 H C -1.992 173.221 175.328 -0.191 0.000 1.074 127 H CA -0.532 55.396 56.048 -0.200 0.000 1.226 127 H CB 1.673 31.329 29.762 -0.177 0.000 1.648 127 H HN 0.618 nan 8.280 nan 0.000 0.529 128 F N 3.305 122.634 119.950 -1.036 0.000 2.588 128 F HA 0.621 5.148 4.527 0.001 0.000 0.314 128 F C -1.403 173.655 175.800 -1.237 0.000 1.069 128 F CA -1.423 55.898 58.000 -1.131 0.000 0.931 128 F CB 1.896 40.145 39.000 -1.252 0.000 1.260 128 F HN 0.441 nan 8.300 nan 0.000 0.465 129 M N 3.602 122.749 119.600 -0.755 0.000 2.224 129 M HA 0.597 5.077 4.480 0.001 0.000 0.281 129 M C -2.560 173.448 176.300 -0.487 0.000 1.025 129 M CA -0.338 54.661 55.300 -0.502 0.000 0.954 129 M CB 1.596 34.060 32.600 -0.226 0.000 1.639 129 M HN 0.644 nan 8.290 nan 0.000 0.461 130 F N 4.124 124.052 119.950 -0.037 0.000 2.402 130 F HA 0.470 4.997 4.527 0.000 0.000 0.355 130 F C 0.670 176.349 175.800 -0.202 0.000 1.123 130 F CA -0.682 57.179 58.000 -0.233 0.000 1.021 130 F CB 1.086 39.802 39.000 -0.474 0.000 1.160 130 F HN 0.621 nan 8.300 nan 0.000 0.451 131 N N 1.627 120.322 118.700 -0.010 0.000 2.227 131 N HA 0.013 4.754 4.740 0.001 0.000 0.196 131 N C -0.255 175.259 175.510 0.007 0.000 1.142 131 N CA 0.227 53.298 53.050 0.036 0.000 0.887 131 N CB 0.949 39.469 38.487 0.054 0.000 1.022 131 N HN 0.630 nan 8.380 nan 0.000 0.500 132 Q N -0.111 119.628 119.800 -0.103 0.000 2.289 132 Q HA 0.380 4.721 4.340 0.001 0.000 0.270 132 Q C -1.762 174.114 176.000 -0.206 0.000 1.038 132 Q CA -0.446 55.335 55.803 -0.038 0.000 0.812 132 Q CB 1.400 30.155 28.738 0.028 0.000 1.300 132 Q HN -0.134 nan 8.270 nan 0.000 0.427 133 F N 1.292 121.294 119.950 0.088 0.000 2.450 133 F HA 0.562 5.089 4.527 0.001 0.000 0.332 133 F C 0.378 176.187 175.800 0.014 0.000 1.093 133 F CA -0.405 57.606 58.000 0.018 0.000 1.003 133 F CB 2.140 41.142 39.000 0.003 0.000 1.151 133 F HN 0.547 nan 8.300 nan 0.000 0.474 134 S N 1.416 117.206 115.700 0.150 0.000 2.648 134 S HA 0.719 5.189 4.470 0.001 0.000 0.305 134 S C -0.785 173.858 174.600 0.071 0.000 1.094 134 S CA -1.022 57.232 58.200 0.090 0.000 0.983 134 S CB 2.191 65.422 63.200 0.052 0.000 1.101 134 S HN 0.463 nan 8.310 nan 0.000 0.514 135 K N 0.184 120.613 120.400 0.048 0.000 2.090 135 K HA 0.363 4.684 4.320 0.001 0.000 0.250 135 K C -0.340 176.270 176.600 0.018 0.000 1.004 135 K CA 0.109 56.415 56.287 0.031 0.000 0.919 135 K CB 0.191 32.703 32.500 0.021 0.000 1.045 135 K HN 0.837 nan 8.250 nan 0.000 0.471 136 D N 1.010 121.415 120.400 0.009 0.000 2.697 136 D HA -0.217 4.424 4.640 0.001 0.000 0.238 136 D C -1.095 175.201 176.300 -0.007 0.000 1.152 136 D CA 0.878 54.877 54.000 -0.001 0.000 0.666 136 D CB -0.820 39.978 40.800 -0.004 0.000 1.037 136 D HN 0.536 nan 8.370 nan 0.000 0.423 137 Q N 0.923 120.720 119.800 -0.004 0.000 2.369 137 Q HA 0.100 4.440 4.340 0.001 0.000 0.247 137 Q C 1.038 177.016 176.000 -0.037 0.000 1.083 137 Q CA -0.272 55.521 55.803 -0.016 0.000 0.905 137 Q CB 0.512 29.242 28.738 -0.014 0.000 1.305 137 Q HN 0.294 nan 8.270 nan 0.000 0.465 138 K N 1.917 122.282 120.400 -0.058 0.000 2.439 138 K HA -0.094 4.226 4.320 0.001 0.000 0.197 138 K C 0.356 176.843 176.600 -0.188 0.000 1.041 138 K CA 0.983 57.202 56.287 -0.112 0.000 0.970 138 K CB 0.339 32.753 32.500 -0.143 0.000 0.773 138 K HN 0.608 nan 8.250 nan 0.000 0.479 139 D N 0.194 120.519 120.400 -0.124 0.000 2.328 139 D HA 0.013 4.654 4.640 0.001 0.000 0.221 139 D C 0.237 176.485 176.300 -0.087 0.000 1.072 139 D CA 0.088 53.995 54.000 -0.156 0.000 0.850 139 D CB -0.012 40.781 40.800 -0.011 0.000 0.922 139 D HN 0.038 nan 8.370 nan 0.000 0.516 140 L N 0.300 121.513 121.223 -0.016 0.000 2.362 140 L HA 0.483 4.823 4.340 0.001 0.000 0.271 140 L C -0.291 176.619 176.870 0.068 0.000 1.002 140 L CA -1.131 53.728 54.840 0.032 0.000 0.818 140 L CB 2.579 44.644 42.059 0.009 0.000 1.298 140 L HN -0.210 nan 8.230 nan 0.000 0.420 141 I N 3.903 124.503 120.570 0.050 0.000 2.307 141 I HA 0.294 4.464 4.170 0.001 0.000 0.289 141 I C -0.386 175.737 176.117 0.010 0.000 1.021 141 I CA -0.260 61.049 61.300 0.016 0.000 1.224 141 I CB 0.920 38.887 38.000 -0.056 0.000 1.376 141 I HN 0.298 nan 8.210 nan 0.000 0.470 142 L N 7.093 128.316 121.223 -0.000 0.000 2.292 142 L HA 0.458 4.799 4.340 0.001 0.000 0.284 142 L C -0.183 176.674 176.870 -0.023 0.000 1.065 142 L CA -0.456 54.374 54.840 -0.016 0.000 0.806 142 L CB 1.000 43.045 42.059 -0.025 0.000 1.175 142 L HN 0.585 nan 8.230 nan 0.000 0.431 143 Q N 1.407 121.190 119.800 -0.029 0.000 2.394 143 Q HA 0.596 4.936 4.340 0.001 0.000 0.273 143 Q C 0.404 176.375 176.000 -0.047 0.000 1.089 143 Q CA -0.201 55.580 55.803 -0.038 0.000 0.812 143 Q CB 2.580 31.295 28.738 -0.038 0.000 1.353 143 Q HN 0.829 nan 8.270 nan 0.000 0.438 144 G N 2.166 110.937 108.800 -0.048 0.000 2.556 144 G HA2 -0.316 3.645 3.960 0.001 0.000 0.283 144 G HA3 -0.316 3.645 3.960 0.001 0.000 0.283 144 G C -0.048 174.825 174.900 -0.045 0.000 1.177 144 G CA 0.374 45.444 45.100 -0.050 0.000 0.978 144 G HN 0.729 nan 8.290 nan 0.000 0.554 145 D N 2.009 122.381 120.400 -0.047 0.000 2.340 145 D HA 0.452 5.092 4.640 0.001 0.000 0.220 145 D C 1.413 177.685 176.300 -0.046 0.000 1.039 145 D CA 0.928 54.903 54.000 -0.042 0.000 0.866 145 D CB -0.155 40.621 40.800 -0.039 0.000 0.913 145 D HN 0.854 nan 8.370 nan 0.000 0.523 146 A N 0.919 123.707 122.820 -0.054 0.000 2.477 146 A HA 0.456 4.776 4.320 0.001 0.000 0.246 146 A C 0.775 178.322 177.584 -0.060 0.000 1.078 146 A CA 0.014 52.011 52.037 -0.068 0.000 0.770 146 A CB 0.161 19.113 19.000 -0.079 0.000 1.011 146 A HN 0.159 nan 8.150 nan 0.000 0.494 147 T N -0.873 113.641 114.554 -0.068 0.000 2.896 147 T HA 0.804 5.155 4.350 0.001 0.000 0.297 147 T C -0.375 174.281 174.700 -0.074 0.000 1.108 147 T CA -0.083 61.985 62.100 -0.053 0.000 1.004 147 T CB 1.615 70.463 68.868 -0.033 0.000 1.159 147 T HN 1.240 nan 8.240 nan 0.000 0.499 148 T N -2.279 112.249 114.554 -0.043 0.000 2.907 148 T HA 0.759 5.109 4.350 0.001 0.000 0.292 148 T C 0.987 175.706 174.700 0.031 0.000 1.043 148 T CA -0.091 61.996 62.100 -0.022 0.000 1.003 148 T CB 1.268 70.146 68.868 0.018 0.000 1.084 148 T HN 2.038 nan 8.240 nan 0.000 0.483 149 G N 0.759 109.605 108.800 0.078 0.000 2.284 149 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 149 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 149 G C 0.435 175.378 174.900 0.071 0.000 1.009 149 G CA 0.114 45.266 45.100 0.086 0.000 0.625 149 G HN 1.396 nan 8.290 nan 0.000 0.501 150 T N 2.587 117.171 114.554 0.050 0.000 2.765 150 T HA 0.412 4.762 4.350 0.001 0.000 0.284 150 T C 1.168 175.906 174.700 0.063 0.000 0.946 150 T CA 1.383 63.510 62.100 0.045 0.000 1.185 150 T CB -0.313 68.572 68.868 0.028 0.000 0.887 150 T HN 1.240 nan 8.240 nan 0.000 0.532 151 D N 2.937 123.375 120.400 0.064 0.000 2.911 151 D HA -0.254 4.386 4.640 0.001 0.000 0.227 151 D C 0.936 177.298 176.300 0.103 0.000 1.164 151 D CA 1.093 55.138 54.000 0.074 0.000 0.782 151 D CB -1.831 39.010 40.800 0.069 0.000 1.094 151 D HN 1.496 nan 8.370 nan 0.000 0.425 152 G N -0.669 108.204 108.800 0.121 0.000 2.162 152 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 152 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 152 G C 0.105 175.179 174.900 0.289 0.000 0.976 152 G CA 0.490 45.695 45.100 0.174 0.000 0.655 152 G HN 0.624 nan 8.290 nan 0.000 0.533 153 N N -0.598 118.234 118.700 0.220 0.000 2.459 153 N HA 0.657 5.398 4.740 0.001 0.000 0.288 153 N C -0.481 175.013 175.510 -0.027 0.000 1.186 153 N CA -0.732 52.439 53.050 0.202 0.000 0.917 153 N CB 1.676 40.238 38.487 0.126 0.000 1.219 153 N HN 0.296 nan 8.380 nan 0.000 0.525 154 L N 1.085 122.086 121.223 -0.371 0.000 2.265 154 L HA 0.341 4.681 4.340 0.001 0.000 0.289 154 L C -0.457 176.260 176.870 -0.255 0.000 1.033 154 L CA -0.130 54.374 54.840 -0.561 0.000 0.814 154 L CB 0.387 41.719 42.059 -1.212 0.000 1.203 154 L HN 0.286 nan 8.230 nan 0.000 0.423 155 E N 6.039 126.148 120.200 -0.152 0.000 2.035 155 E HA 0.167 4.517 4.350 0.001 0.000 0.271 155 E C 0.818 177.363 176.600 -0.092 0.000 0.953 155 E CA -0.108 56.244 56.400 -0.080 0.000 0.777 155 E CB 1.439 31.116 29.700 -0.039 0.000 1.104 155 E HN 0.784 nan 8.360 nan 0.000 0.408 156 L N 1.462 122.628 121.223 -0.095 0.000 2.093 156 L HA -0.101 4.239 4.340 0.001 0.000 0.208 156 L C 1.370 178.200 176.870 -0.067 0.000 1.085 156 L CA 1.182 55.962 54.840 -0.100 0.000 0.755 156 L CB -0.171 41.820 42.059 -0.114 0.000 0.904 156 L HN 0.393 nan 8.230 nan 0.000 0.435 157 T N -3.210 111.318 114.554 -0.043 0.000 2.940 157 T HA 0.445 4.795 4.350 0.001 0.000 0.288 157 T C -0.225 174.462 174.700 -0.021 0.000 1.045 157 T CA -0.939 61.142 62.100 -0.031 0.000 1.018 157 T CB 2.113 70.968 68.868 -0.020 0.000 1.151 157 T HN -0.097 nan 8.240 nan 0.000 0.529 158 R N 0.392 120.881 120.500 -0.019 0.000 2.489 158 R HA 0.508 4.848 4.340 0.001 0.000 0.287 158 R C -1.098 175.200 176.300 -0.003 0.000 1.053 158 R CA -0.024 56.067 56.100 -0.014 0.000 1.036 158 R CB -0.126 30.164 30.300 -0.016 0.000 0.966 158 R HN 0.581 nan 8.270 nan 0.000 0.432 159 V N 4.103 124.016 119.914 -0.000 0.000 2.789 159 V HA 0.330 4.451 4.120 0.001 0.000 0.311 159 V C -0.139 175.958 176.094 0.006 0.000 1.073 159 V CA -0.781 61.523 62.300 0.008 0.000 0.921 159 V CB 1.958 33.790 31.823 0.015 0.000 1.009 159 V HN 1.050 nan 8.190 nan 0.000 0.426 160 S N 2.341 118.046 115.700 0.009 0.000 2.617 160 S HA 0.124 4.594 4.470 0.001 0.000 0.259 160 S C 1.540 176.145 174.600 0.010 0.000 1.301 160 S CA 0.221 58.425 58.200 0.007 0.000 0.984 160 S CB 1.034 64.239 63.200 0.008 0.000 0.954 160 S HN 1.182 nan 8.310 nan 0.000 0.572 161 S N 0.782 116.487 115.700 0.008 0.000 2.420 161 S HA -0.265 4.205 4.470 0.001 0.000 0.237 161 S C 1.353 175.961 174.600 0.013 0.000 1.023 161 S CA 1.483 59.689 58.200 0.010 0.000 0.991 161 S CB -1.295 61.910 63.200 0.008 0.000 0.792 161 S HN 0.961 nan 8.310 nan 0.000 0.488 162 N N 0.149 118.858 118.700 0.014 0.000 2.280 162 N HA 0.332 5.072 4.740 0.001 0.000 0.192 162 N C 1.079 176.601 175.510 0.020 0.000 1.109 162 N CA 0.268 53.328 53.050 0.016 0.000 0.855 162 N CB 0.288 38.784 38.487 0.015 0.000 0.974 162 N HN 0.538 nan 8.380 nan 0.000 0.482 163 G N 0.069 108.881 108.800 0.021 0.000 2.159 163 G HA2 -0.245 3.715 3.960 0.001 0.000 0.227 163 G HA3 -0.245 3.715 3.960 0.001 0.000 0.227 163 G C -0.334 174.582 174.900 0.027 0.000 0.986 163 G CA -0.127 44.988 45.100 0.026 0.000 0.651 163 G HN 0.338 nan 8.290 nan 0.000 0.523 164 S N 3.323 119.036 115.700 0.022 0.000 2.481 164 S HA 0.512 4.983 4.470 0.001 0.000 0.276 164 S C -1.686 172.927 174.600 0.022 0.000 1.247 164 S CA -0.626 57.588 58.200 0.023 0.000 1.053 164 S CB 1.712 64.924 63.200 0.019 0.000 0.925 164 S HN 0.422 nan 8.310 nan 0.000 0.491 165 P HA 0.166 nan 4.420 nan 0.000 0.275 165 P C -0.929 176.383 177.300 0.019 0.000 1.228 165 P CA -0.507 62.609 63.100 0.027 0.000 0.786 165 P CB 0.584 32.308 31.700 0.040 0.000 0.927 166 Q N 0.735 120.541 119.800 0.009 0.000 2.306 166 Q HA 0.518 4.858 4.340 0.001 0.000 0.265 166 Q C 0.675 176.669 176.000 -0.010 0.000 1.022 166 Q CA -0.586 55.216 55.803 -0.002 0.000 0.853 166 Q CB 1.852 30.585 28.738 -0.009 0.000 1.327 166 Q HN 0.559 nan 8.270 nan 0.000 0.449 167 G N 0.060 108.845 108.800 -0.024 0.000 2.616 167 G HA2 0.269 4.229 3.960 0.001 0.000 0.268 167 G HA3 0.269 4.229 3.960 0.001 0.000 0.268 167 G C -0.215 174.656 174.900 -0.049 0.000 1.213 167 G CA -0.272 44.800 45.100 -0.046 0.000 0.926 167 G HN 0.653 nan 8.290 nan 0.000 0.523 168 S N -1.669 113.994 115.700 -0.063 0.000 3.559 168 S HA -0.168 4.302 4.470 0.001 0.000 0.369 168 S C 0.401 174.974 174.600 -0.046 0.000 0.987 168 S CA 1.002 59.167 58.200 -0.058 0.000 1.187 168 S CB -1.435 61.729 63.200 -0.060 0.000 0.914 168 S HN 1.102 nan 8.310 nan 0.000 0.480 169 S N -0.358 115.317 115.700 -0.042 0.000 2.568 169 S HA 0.848 5.318 4.470 0.001 0.000 0.302 169 S C -0.617 173.957 174.600 -0.043 0.000 1.082 169 S CA -0.245 57.932 58.200 -0.038 0.000 1.009 169 S CB 2.135 65.317 63.200 -0.030 0.000 1.069 169 S HN 0.836 nan 8.310 nan 0.000 0.500 170 V N 2.709 122.593 119.914 -0.050 0.000 2.932 170 V HA 0.919 5.039 4.120 0.001 0.000 0.307 170 V C -0.263 175.790 176.094 -0.067 0.000 1.147 170 V CA 0.453 62.715 62.300 -0.063 0.000 0.951 170 V CB 1.586 33.366 31.823 -0.072 0.000 1.031 170 V HN 1.216 nan 8.190 nan 0.000 0.426 171 G N 5.361 114.114 108.800 -0.078 0.000 2.673 171 G HA2 0.775 4.735 3.960 0.001 0.000 0.292 171 G HA3 0.775 4.735 3.960 0.001 0.000 0.292 171 G C -1.819 173.029 174.900 -0.087 0.000 1.450 171 G CA -0.885 44.168 45.100 -0.077 0.000 0.837 171 G HN 0.808 nan 8.290 nan 0.000 0.505 172 R N -0.717 119.742 120.500 -0.069 0.000 2.774 172 R HA 0.805 5.146 4.340 0.001 0.000 0.272 172 R C -1.150 175.135 176.300 -0.025 0.000 1.000 172 R CA -1.003 55.077 56.100 -0.033 0.000 0.906 172 R CB 2.569 32.879 30.300 0.017 0.000 1.227 172 R HN 0.900 nan 8.270 nan 0.000 0.468 173 A N 2.128 124.933 122.820 -0.025 0.000 2.359 173 A HA 0.654 4.975 4.320 0.001 0.000 0.303 173 A C -1.378 176.242 177.584 0.060 0.000 1.066 173 A CA -0.621 51.417 52.037 0.001 0.000 0.730 173 A CB 0.903 19.882 19.000 -0.034 0.000 1.211 173 A HN 0.394 nan 8.150 nan 0.000 0.439 174 L N 2.106 123.391 121.223 0.103 0.000 2.346 174 L HA 0.559 4.899 4.340 0.001 0.000 0.274 174 L C -0.152 176.832 176.870 0.191 0.000 1.007 174 L CA -0.375 54.533 54.840 0.113 0.000 0.818 174 L CB 1.300 43.361 42.059 0.005 0.000 1.284 174 L HN 0.693 nan 8.230 nan 0.000 0.424 175 F N 1.145 121.141 119.950 0.076 0.000 2.518 175 F HA 0.017 4.545 4.527 0.001 0.000 0.359 175 F C 1.074 176.857 175.800 -0.027 0.000 1.118 175 F CA 0.147 58.082 58.000 -0.108 0.000 1.287 175 F CB 0.465 39.203 39.000 -0.438 0.000 1.132 175 F HN 0.511 nan 8.300 nan 0.000 0.587 176 Y N 4.173 123.916 120.300 -0.929 0.000 2.200 176 Y HA 0.100 4.650 4.550 0.001 0.000 0.290 176 Y C 1.241 176.867 175.900 -0.456 0.000 1.137 176 Y CA 1.133 58.890 58.100 -0.572 0.000 1.163 176 Y CB -0.360 37.786 38.460 -0.522 0.000 0.988 176 Y HN 0.597 nan 8.280 nan 0.000 0.518 177 A N 1.421 123.990 122.820 -0.417 0.000 2.401 177 A HA 0.333 4.653 4.320 0.001 0.000 0.259 177 A C -2.417 175.236 177.584 0.116 0.000 1.103 177 A CA -1.447 50.577 52.037 -0.022 0.000 0.789 177 A CB -0.420 18.675 19.000 0.159 0.000 1.035 177 A HN 0.180 nan 8.150 nan 0.000 0.491 178 P HA 0.230 nan 4.420 nan 0.000 0.268 178 P C -0.766 176.796 177.300 0.437 0.000 1.208 178 P CA 0.015 63.245 63.100 0.218 0.000 0.777 178 P CB 0.555 32.328 31.700 0.122 0.000 0.875 179 V N 2.129 122.290 119.914 0.411 0.000 2.495 179 V HA 0.209 4.329 4.120 0.001 0.000 0.298 179 V C -0.040 176.101 176.094 0.079 0.000 1.031 179 V CA -0.493 61.992 62.300 0.309 0.000 0.871 179 V CB 1.314 33.265 31.823 0.213 0.000 0.988 179 V HN 0.570 nan 8.190 nan 0.000 0.432 180 H N 3.653 122.450 119.070 -0.456 0.000 2.820 180 H HA 0.298 4.855 4.556 0.001 0.000 0.278 180 H C 0.569 175.635 175.328 -0.437 0.000 1.142 180 H CA -0.495 54.914 56.048 -1.064 0.000 1.346 180 H CB 1.077 29.948 29.762 -1.485 0.000 1.438 180 H HN 0.645 nan 8.280 nan 0.000 0.473 181 I N 6.206 126.669 120.570 -0.179 0.000 3.035 181 I HA 0.033 4.204 4.170 0.001 0.000 0.271 181 I C -0.192 176.001 176.117 0.127 0.000 1.190 181 I CA 0.302 61.623 61.300 0.035 0.000 1.472 181 I CB 0.216 38.275 38.000 0.099 0.000 1.116 181 I HN 0.553 nan 8.210 nan 0.000 0.443 182 W N 0.976 122.204 121.300 -0.121 0.000 3.074 182 W HA 0.561 5.221 4.660 0.001 0.000 0.332 182 W C -1.415 174.959 176.519 -0.242 0.000 1.253 182 W CA -0.812 56.460 57.345 -0.123 0.000 1.180 182 W CB 0.342 29.802 29.460 0.001 0.000 1.445 182 W HN 0.060 nan 8.180 nan 0.000 0.573 183 E N -0.116 120.207 120.200 0.204 0.000 2.366 183 E HA 0.326 4.676 4.350 0.001 0.000 0.278 183 E C -0.411 176.408 176.600 0.365 0.000 0.923 183 E CA -0.646 55.821 56.400 0.112 0.000 0.761 183 E CB 2.156 31.738 29.700 -0.197 0.000 1.231 183 E HN 0.259 nan 8.360 nan 0.000 0.443 184 S N 1.453 117.373 115.700 0.367 0.000 2.387 184 S HA -0.114 4.356 4.470 0.001 0.000 0.230 184 S C 1.049 175.746 174.600 0.161 0.000 1.035 184 S CA 1.910 60.290 58.200 0.299 0.000 1.014 184 S CB -0.213 63.132 63.200 0.241 0.000 0.836 184 S HN 0.503 nan 8.310 nan 0.000 0.466 185 S N 0.583 116.355 115.700 0.120 0.000 2.664 185 S HA 0.583 5.053 4.470 0.001 0.000 0.245 185 S C -0.010 174.621 174.600 0.053 0.000 1.019 185 S CA -0.159 58.086 58.200 0.074 0.000 0.996 185 S CB 0.800 64.039 63.200 0.064 0.000 0.878 185 S HN 0.597 nan 8.310 nan 0.000 0.493 186 A N 0.725 123.578 122.820 0.055 0.000 2.407 186 A HA 0.461 4.782 4.320 0.001 0.000 0.248 186 A C 1.323 178.922 177.584 0.026 0.000 1.082 186 A CA -0.265 51.788 52.037 0.026 0.000 0.785 186 A CB 0.287 19.294 19.000 0.012 0.000 1.020 186 A HN 0.208 nan 8.150 nan 0.000 0.489 187 V N 1.936 121.858 119.914 0.014 0.000 2.407 187 V HA 0.033 4.154 4.120 0.001 0.000 0.245 187 V C 0.833 176.928 176.094 0.001 0.000 1.041 187 V CA 1.879 64.183 62.300 0.007 0.000 1.040 187 V CB -0.098 31.727 31.823 0.004 0.000 0.671 187 V HN 0.739 nan 8.190 nan 0.000 0.455 188 V N -1.163 118.751 119.914 0.000 0.000 2.969 188 V HA 0.857 4.978 4.120 0.001 0.000 0.304 188 V C -1.555 174.542 176.094 0.005 0.000 1.192 188 V CA 0.061 62.357 62.300 -0.007 0.000 0.962 188 V CB 1.931 33.739 31.823 -0.025 0.000 1.045 188 V HN 0.315 nan 8.190 nan 0.000 0.428 189 A N 4.040 126.874 122.820 0.023 0.000 2.475 189 A HA 1.041 5.362 4.320 0.001 0.000 0.301 189 A C -0.545 177.078 177.584 0.066 0.000 1.059 189 A CA 0.065 52.138 52.037 0.061 0.000 0.710 189 A CB 2.173 21.249 19.000 0.126 0.000 1.288 189 A HN 2.029 nan 8.150 nan 0.000 0.408 190 S N 0.013 115.761 115.700 0.080 0.000 2.570 190 S HA 0.899 5.370 4.470 0.001 0.000 0.270 190 S C -0.834 173.832 174.600 0.111 0.000 1.149 190 S CA -0.586 57.632 58.200 0.030 0.000 0.837 190 S CB 1.249 64.399 63.200 -0.083 0.000 1.124 190 S HN 1.944 nan 8.310 nan 0.000 0.465 191 F N -0.910 119.058 119.950 0.029 0.000 2.662 191 F HA 0.944 5.472 4.527 0.000 0.000 0.312 191 F C -1.118 174.573 175.800 -0.182 0.000 1.113 191 F CA -0.885 57.030 58.000 -0.142 0.000 0.951 191 F CB 1.273 40.244 39.000 -0.049 0.000 1.344 191 F HN 0.936 nan 8.300 nan 0.000 0.462 192 E N 1.561 121.683 120.200 -0.130 0.000 2.366 192 E HA 0.830 5.180 4.350 0.001 0.000 0.278 192 E C -2.021 174.462 176.600 -0.196 0.000 0.923 192 E CA -1.400 54.887 56.400 -0.187 0.000 0.761 192 E CB 2.238 31.792 29.700 -0.243 0.000 1.231 192 E HN 1.155 nan 8.360 nan 0.000 0.443 193 A N 1.637 124.359 122.820 -0.163 0.000 2.475 193 A HA 0.816 5.137 4.320 0.001 0.000 0.301 193 A C -0.932 176.667 177.584 0.026 0.000 1.059 193 A CA -0.653 51.346 52.037 -0.063 0.000 0.710 193 A CB 2.272 21.081 19.000 -0.319 0.000 1.288 193 A HN 0.529 nan 8.150 nan 0.000 0.408 194 T N 1.499 116.200 114.554 0.245 0.000 2.912 194 T HA 0.715 5.066 4.350 0.001 0.000 0.299 194 T C -1.080 173.921 174.700 0.502 0.000 1.052 194 T CA -0.187 62.091 62.100 0.296 0.000 0.996 194 T CB 0.931 69.959 68.868 0.267 0.000 1.070 194 T HN 1.084 nan 8.240 nan 0.000 0.465 195 F N -0.600 119.530 119.950 0.301 0.000 2.631 195 F HA 0.832 5.360 4.527 0.001 0.000 0.308 195 F C -0.320 175.669 175.800 0.314 0.000 1.097 195 F CA -1.129 57.083 58.000 0.353 0.000 0.952 195 F CB 1.155 40.333 39.000 0.296 0.000 1.307 195 F HN 0.561 nan 8.300 nan 0.000 0.450 196 T N 0.448 115.269 114.554 0.445 0.000 2.885 196 T HA 0.850 5.201 4.350 0.001 0.000 0.285 196 T C -1.069 173.869 174.700 0.397 0.000 1.019 196 T CA -0.600 61.633 62.100 0.222 0.000 1.010 196 T CB 1.767 70.690 68.868 0.092 0.000 1.022 196 T HN 1.073 nan 8.240 nan 0.000 0.466 197 F N 0.745 120.824 119.950 0.216 0.000 2.645 197 F HA 0.828 5.355 4.527 0.000 0.000 0.310 197 F C -2.074 173.850 175.800 0.207 0.000 1.102 197 F CA -1.826 56.324 58.000 0.249 0.000 0.952 197 F CB 1.515 40.722 39.000 0.345 0.000 1.326 197 F HN 0.630 nan 8.300 nan 0.000 0.456 198 L N 3.760 125.189 121.223 0.344 0.000 2.415 198 L HA 0.617 4.958 4.340 0.001 0.000 0.268 198 L C -1.612 175.449 176.870 0.319 0.000 0.984 198 L CA -0.764 54.229 54.840 0.256 0.000 0.853 198 L CB 1.173 43.328 42.059 0.159 0.000 1.215 198 L HN 0.707 nan 8.230 nan 0.000 0.419 199 I N 4.925 125.728 120.570 0.389 0.000 2.328 199 I HA 0.422 4.592 4.170 0.001 0.000 0.287 199 I C -0.213 176.020 176.117 0.193 0.000 1.012 199 I CA -0.381 61.101 61.300 0.304 0.000 1.195 199 I CB 1.167 39.395 38.000 0.380 0.000 1.350 199 I HN 0.557 nan 8.210 nan 0.000 0.464 200 K N 4.464 124.945 120.400 0.134 0.000 2.422 200 K HA 0.718 5.038 4.320 0.001 0.000 0.251 200 K C -1.181 175.461 176.600 0.069 0.000 0.933 200 K CA -0.459 55.879 56.287 0.085 0.000 0.798 200 K CB 2.099 34.642 32.500 0.072 0.000 1.238 200 K HN 0.517 nan 8.250 nan 0.000 0.428 201 S N 2.541 118.268 115.700 0.045 0.000 2.537 201 S HA 0.454 4.924 4.470 0.001 0.000 0.270 201 S C -2.378 172.236 174.600 0.024 0.000 1.142 201 S CA -1.216 57.010 58.200 0.043 0.000 0.870 201 S CB 1.460 64.692 63.200 0.052 0.000 1.112 201 S HN 0.597 nan 8.310 nan 0.000 0.466 202 P HA 0.187 nan 4.420 nan 0.000 0.236 202 P C -0.459 176.848 177.300 0.012 0.000 1.177 202 P CA 0.334 63.446 63.100 0.020 0.000 0.773 202 P CB -0.116 31.604 31.700 0.033 0.000 0.878 203 D N -0.162 120.253 120.400 0.024 0.000 2.304 203 D HA 0.113 4.754 4.640 0.001 0.000 0.247 203 D C 1.190 177.417 176.300 -0.122 0.000 1.089 203 D CA -0.078 53.920 54.000 -0.003 0.000 0.910 203 D CB 1.244 42.091 40.800 0.078 0.000 1.199 203 D HN -0.102 nan 8.370 nan 0.000 0.426 204 S N 0.419 115.973 115.700 -0.243 0.000 2.453 204 S HA -0.086 4.384 4.470 0.001 0.000 0.231 204 S C 0.514 174.643 174.600 -0.785 0.000 1.005 204 S CA 0.645 58.555 58.200 -0.484 0.000 0.949 204 S CB -0.048 62.828 63.200 -0.539 0.000 0.774 204 S HN 0.419 nan 8.310 nan 0.000 0.510 205 H N 0.752 119.731 119.070 -0.152 0.000 2.541 205 H HA 0.356 4.912 4.556 -0.000 0.000 0.246 205 H C -2.990 172.356 175.328 0.030 0.000 1.341 205 H CA -2.295 53.697 56.048 -0.093 0.000 1.469 205 H CB 0.169 29.843 29.762 -0.147 0.000 1.472 205 H HN 0.168 nan 8.280 nan 0.000 0.503 206 P HA 0.189 nan 4.420 nan 0.000 0.269 206 P C -0.376 177.084 177.300 0.268 0.000 1.217 206 P CA 0.063 63.255 63.100 0.154 0.000 0.783 206 P CB 0.950 32.705 31.700 0.092 0.000 0.898 207 A N 0.988 123.934 122.820 0.210 0.000 2.612 207 A HA 0.438 4.758 4.320 0.001 0.000 0.293 207 A C -0.196 177.452 177.584 0.107 0.000 1.075 207 A CA -0.387 51.758 52.037 0.181 0.000 0.680 207 A CB 1.014 20.030 19.000 0.027 0.000 1.279 207 A HN 0.465 nan 8.150 nan 0.000 0.411 208 D N -0.241 120.213 120.400 0.089 0.000 2.469 208 D HA 0.405 5.045 4.640 0.001 0.000 0.240 208 D C 0.764 177.143 176.300 0.132 0.000 1.087 208 D CA 1.521 55.590 54.000 0.117 0.000 0.876 208 D CB 1.447 42.282 40.800 0.059 0.000 1.160 208 D HN 1.251 nan 8.370 nan 0.000 0.497 209 G N 0.538 109.400 108.800 0.104 0.000 2.369 209 G HA2 0.190 4.151 3.960 0.001 0.000 0.293 209 G HA3 0.190 4.151 3.960 0.001 0.000 0.293 209 G C -1.771 173.151 174.900 0.037 0.000 1.301 209 G CA -0.889 44.271 45.100 0.101 0.000 0.913 209 G HN 0.013 nan 8.290 nan 0.000 0.540 210 I N 0.307 120.878 120.570 0.001 0.000 2.689 210 I HA 0.746 4.917 4.170 0.001 0.000 0.299 210 I C 0.324 176.410 176.117 -0.052 0.000 1.059 210 I CA -1.003 60.260 61.300 -0.063 0.000 1.055 210 I CB 2.183 40.119 38.000 -0.107 0.000 1.243 210 I HN 1.051 nan 8.210 nan 0.000 0.425 211 A N 4.386 127.165 122.820 -0.067 0.000 2.449 211 A HA 0.706 5.027 4.320 0.001 0.000 0.302 211 A C -1.454 176.136 177.584 0.010 0.000 1.048 211 A CA -0.419 51.629 52.037 0.018 0.000 0.708 211 A CB 1.434 20.449 19.000 0.025 0.000 1.274 211 A HN 0.571 nan 8.150 nan 0.000 0.410 212 F N 3.011 122.964 119.950 0.006 0.000 2.404 212 F HA 0.727 5.254 4.527 0.000 0.000 0.345 212 F C -0.725 175.163 175.800 0.146 0.000 1.110 212 F CA -1.066 56.931 58.000 -0.005 0.000 1.130 212 F CB 0.656 39.756 39.000 0.167 0.000 1.129 212 F HN 0.580 nan 8.300 nan 0.000 0.500 213 F N 5.274 124.645 119.950 -0.965 0.000 2.626 213 F HA 0.818 5.345 4.527 0.001 0.000 0.311 213 F C -1.980 173.370 175.800 -0.750 0.000 1.088 213 F CA -1.701 55.900 58.000 -0.666 0.000 0.949 213 F CB 1.193 39.966 39.000 -0.378 0.000 1.322 213 F HN 0.275 nan 8.300 nan 0.000 0.461 214 I N 2.467 122.850 120.570 -0.312 0.000 2.498 214 I HA 0.640 4.811 4.170 0.001 0.000 0.290 214 I C -0.824 175.292 176.117 -0.002 0.000 1.032 214 I CA -0.613 60.521 61.300 -0.277 0.000 1.073 214 I CB 2.240 40.109 38.000 -0.219 0.000 1.251 214 I HN 0.908 nan 8.210 nan 0.000 0.426 215 S N 3.749 119.454 115.700 0.008 0.000 2.638 215 S HA 0.474 4.944 4.470 0.001 0.000 0.274 215 S C -0.896 173.734 174.600 0.050 0.000 1.157 215 S CA -1.154 57.097 58.200 0.084 0.000 0.826 215 S CB 1.563 64.876 63.200 0.190 0.000 1.139 215 S HN 0.675 nan 8.310 nan 0.000 0.474 216 N N 0.515 119.246 118.700 0.052 0.000 2.345 216 N HA -0.015 4.725 4.740 0.001 0.000 0.243 216 N C 1.008 176.532 175.510 0.022 0.000 1.246 216 N CA -0.146 52.929 53.050 0.042 0.000 0.863 216 N CB 0.196 38.703 38.487 0.034 0.000 1.096 216 N HN 0.705 nan 8.380 nan 0.000 0.446 217 I N -0.006 120.571 120.570 0.011 0.000 2.264 217 I HA -0.291 3.879 4.170 0.001 0.000 0.248 217 I C 1.160 177.247 176.117 -0.050 0.000 1.111 217 I CA 1.564 62.850 61.300 -0.023 0.000 1.382 217 I CB -0.386 37.589 38.000 -0.041 0.000 1.060 217 I HN 0.613 nan 8.210 nan 0.000 0.418 218 D N -0.037 120.339 120.400 -0.041 0.000 2.370 218 D HA 0.006 4.646 4.640 0.001 0.000 0.230 218 D C 0.719 176.995 176.300 -0.039 0.000 1.143 218 D CA -0.052 53.916 54.000 -0.052 0.000 0.834 218 D CB -0.279 40.491 40.800 -0.051 0.000 0.944 218 D HN 0.014 nan 8.370 nan 0.000 0.504 219 S N 0.366 116.055 115.700 -0.019 0.000 2.560 219 S HA 0.320 4.790 4.470 0.001 0.000 0.284 219 S C 0.172 174.751 174.600 -0.035 0.000 1.327 219 S CA -0.311 57.877 58.200 -0.020 0.000 1.055 219 S CB 0.250 63.467 63.200 0.028 0.000 0.868 219 S HN 0.440 nan 8.310 nan 0.000 0.506 220 S N 4.190 119.849 115.700 -0.069 0.000 2.627 220 S HA 0.574 5.044 4.470 0.001 0.000 0.283 220 S C -0.434 174.093 174.600 -0.121 0.000 1.127 220 S CA -1.048 57.104 58.200 -0.079 0.000 0.863 220 S CB 0.604 63.766 63.200 -0.064 0.000 1.121 220 S HN 0.692 nan 8.310 nan 0.000 0.479 221 I N 2.365 122.862 120.570 -0.121 0.000 2.662 221 I HA 0.155 4.325 4.170 0.001 0.000 0.285 221 I C -2.146 173.899 176.117 -0.119 0.000 1.161 221 I CA -1.263 59.949 61.300 -0.147 0.000 1.415 221 I CB -0.077 37.851 38.000 -0.121 0.000 1.385 221 I HN 0.447 nan 8.210 nan 0.000 0.552 222 P HA 0.066 nan 4.420 nan 0.000 0.271 222 P C -0.561 176.700 177.300 -0.065 0.000 1.216 222 P CA -0.218 62.830 63.100 -0.087 0.000 0.776 222 P CB 0.499 32.150 31.700 -0.082 0.000 0.881 223 S N 2.060 117.732 115.700 -0.047 0.000 2.575 223 S HA 0.264 4.735 4.470 0.001 0.000 0.295 223 S C 1.571 176.151 174.600 -0.033 0.000 1.267 223 S CA 1.056 59.233 58.200 -0.039 0.000 1.074 223 S CB -0.683 62.499 63.200 -0.029 0.000 0.829 223 S HN 0.938 nan 8.310 nan 0.000 0.497 224 G N 2.284 111.063 108.800 -0.035 0.000 2.159 224 G HA2 -0.320 3.640 3.960 0.001 0.000 0.256 224 G HA3 -0.320 3.640 3.960 0.001 0.000 0.256 224 G C 0.594 175.477 174.900 -0.029 0.000 0.977 224 G CA 0.315 45.398 45.100 -0.030 0.000 0.652 224 G HN 1.224 nan 8.290 nan 0.000 0.531 225 S N 0.560 116.236 115.700 -0.040 0.000 2.763 225 S HA 0.418 4.889 4.470 0.001 0.000 0.237 225 S C 1.154 175.727 174.600 -0.045 0.000 0.966 225 S CA 0.878 59.055 58.200 -0.039 0.000 1.017 225 S CB -0.402 62.761 63.200 -0.063 0.000 0.780 225 S HN 1.485 nan 8.310 nan 0.000 0.476 226 T N -1.733 112.796 114.554 -0.042 0.000 2.667 226 T HA 0.583 4.933 4.350 0.001 0.000 0.305 226 T C 1.339 176.020 174.700 -0.032 0.000 1.022 226 T CA 0.035 62.109 62.100 -0.043 0.000 0.995 226 T CB -0.078 68.762 68.868 -0.047 0.000 1.026 226 T HN 1.294 nan 8.240 nan 0.000 0.527 227 G N 1.750 110.528 108.800 -0.036 0.000 2.583 227 G HA2 -0.396 3.565 3.960 0.001 0.000 0.292 227 G HA3 -0.396 3.565 3.960 0.001 0.000 0.292 227 G C 0.871 175.774 174.900 0.005 0.000 1.203 227 G CA 1.004 46.083 45.100 -0.034 0.000 0.987 227 G HN 1.250 nan 8.290 nan 0.000 0.554 228 R N 0.726 121.241 120.500 0.025 0.000 2.200 228 R HA 0.115 4.456 4.340 0.001 0.000 0.234 228 R C 2.339 178.684 176.300 0.076 0.000 1.127 228 R CA 1.997 58.140 56.100 0.072 0.000 0.989 228 R CB -0.409 29.940 30.300 0.081 0.000 0.869 228 R HN 0.520 nan 8.270 nan 0.000 0.459 229 L N 1.029 122.287 121.223 0.058 0.000 2.591 229 L HA 0.185 4.526 4.340 0.001 0.000 0.228 229 L C 0.710 177.618 176.870 0.064 0.000 1.133 229 L CA 0.008 54.903 54.840 0.092 0.000 0.880 229 L CB -0.165 41.940 42.059 0.077 0.000 1.033 229 L HN 0.194 nan 8.230 nan 0.000 0.450 230 L N 0.408 121.640 121.223 0.016 0.000 4.179 230 L HA -0.302 4.039 4.340 0.001 0.000 0.418 230 L C 1.194 177.992 176.870 -0.122 0.000 1.168 230 L CA 0.349 55.172 54.840 -0.029 0.000 0.972 230 L CB -2.337 39.727 42.059 0.008 0.000 2.005 230 L HN 0.550 nan 8.230 nan 0.000 0.935 231 G N -1.095 107.625 108.800 -0.133 0.000 2.168 231 G HA2 -0.338 3.623 3.960 0.001 0.000 0.263 231 G HA3 -0.338 3.623 3.960 0.001 0.000 0.263 231 G C 0.631 175.313 174.900 -0.363 0.000 0.977 231 G CA 0.621 45.593 45.100 -0.213 0.000 0.659 231 G HN 0.433 nan 8.290 nan 0.000 0.533 232 L N -2.327 118.660 121.223 -0.394 0.000 2.500 232 L HA 0.510 4.850 4.340 0.001 0.000 0.219 232 L C 0.641 176.995 176.870 -0.860 0.000 1.057 232 L CA 0.220 54.612 54.840 -0.746 0.000 0.854 232 L CB 0.227 41.736 42.059 -0.917 0.000 1.078 232 L HN 0.121 nan 8.230 nan 0.000 0.480 233 F N -0.425 119.447 119.950 -0.130 0.000 2.577 233 F HA 0.408 4.936 4.527 0.001 0.000 0.318 233 F C -1.772 173.986 175.800 -0.071 0.000 1.065 233 F CA -1.984 55.963 58.000 -0.087 0.000 0.929 233 F CB 0.968 39.931 39.000 -0.062 0.000 1.237 233 F HN -0.317 nan 8.300 nan 0.000 0.468 234 P HA 0.057 nan 4.420 nan 0.000 0.235 234 P C -0.853 176.480 177.300 0.055 0.000 1.177 234 P CA 0.937 64.071 63.100 0.057 0.000 0.785 234 P CB 0.285 32.007 31.700 0.038 0.000 0.885 235 D N -2.164 118.282 120.400 0.077 0.000 2.692 235 D HA 0.413 5.053 4.640 0.001 0.000 0.303 235 D C -0.544 175.759 176.300 0.005 0.000 1.278 235 D CA -0.953 53.066 54.000 0.031 0.000 0.852 235 D CB -0.080 40.727 40.800 0.012 0.000 1.375 235 D HN -0.184 nan 8.370 nan 0.000 0.453 236 A N -0.108 122.696 122.820 -0.026 0.000 2.462 236 A HA 0.246 4.566 4.320 0.001 0.000 0.261 236 A C 0.147 177.674 177.584 -0.096 0.000 1.323 236 A CA -0.430 51.567 52.037 -0.067 0.000 0.913 236 A CB -1.029 17.948 19.000 -0.038 0.000 1.028 236 A HN 0.391 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.647 118.700 -0.089 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667