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 1wuv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK 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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N 1.410 121.808 120.400 -0.004 0.000 2.362 2 D HA 0.502 5.141 4.640 -0.001 0.000 0.242 2 D C -0.396 175.918 176.300 0.024 0.000 1.132 2 D CA 0.762 54.754 54.000 -0.014 0.000 0.907 2 D CB 0.866 41.617 40.800 -0.082 0.000 1.195 2 D HN 0.360 nan 8.370 nan 0.000 0.429 3 T N 2.390 116.967 114.554 0.039 0.000 2.756 3 T HA 0.417 4.767 4.350 -0.001 0.000 0.290 3 T C -0.052 174.687 174.700 0.066 0.000 0.985 3 T CA -0.582 61.565 62.100 0.078 0.000 0.955 3 T CB 0.465 69.392 68.868 0.099 0.000 0.930 3 T HN 0.102 nan 8.240 nan 0.000 0.451 4 I N 4.056 124.682 120.570 0.094 0.000 2.436 4 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 4 I C -0.271 175.946 176.117 0.168 0.000 1.010 4 I CA -0.914 60.418 61.300 0.054 0.000 1.098 4 I CB 1.727 39.587 38.000 -0.232 0.000 1.266 4 I HN 0.295 nan 8.210 nan 0.000 0.434 5 V N 5.382 125.381 119.914 0.141 0.000 2.459 5 V HA 0.862 4.982 4.120 -0.001 0.000 0.295 5 V C 0.178 176.374 176.094 0.171 0.000 1.029 5 V CA -0.395 62.009 62.300 0.174 0.000 0.874 5 V CB 1.696 33.617 31.823 0.162 0.000 0.985 5 V HN 0.923 nan 8.190 nan 0.000 0.438 6 A N 4.271 127.221 122.820 0.217 0.000 2.539 6 A HA 0.881 5.200 4.320 -0.001 0.000 0.296 6 A C -1.339 176.404 177.584 0.266 0.000 1.073 6 A CA -0.563 51.605 52.037 0.218 0.000 0.700 6 A CB 2.135 21.238 19.000 0.171 0.000 1.296 6 A HN 0.575 nan 8.150 nan 0.000 0.405 7 V N 2.339 122.449 119.914 0.327 0.000 2.370 7 V HA 0.396 4.515 4.120 -0.001 0.000 0.283 7 V C -0.024 176.195 176.094 0.208 0.000 1.023 7 V CA -0.364 62.102 62.300 0.277 0.000 0.857 7 V CB 1.152 33.176 31.823 0.335 0.000 0.985 7 V HN 0.979 nan 8.190 nan 0.000 0.443 8 E N 5.247 125.526 120.200 0.132 0.000 2.191 8 E HA 0.587 4.936 4.350 -0.001 0.000 0.278 8 E C -1.362 175.213 176.600 -0.041 0.000 0.972 8 E CA -0.955 55.487 56.400 0.070 0.000 0.804 8 E CB 1.743 31.496 29.700 0.089 0.000 1.110 8 E HN 0.336 nan 8.360 nan 0.000 0.394 9 L N 3.364 124.519 121.223 -0.114 0.000 2.353 9 L HA 0.223 4.563 4.340 -0.001 0.000 0.269 9 L C -0.566 176.301 176.870 -0.005 0.000 1.085 9 L CA -0.234 54.416 54.840 -0.317 0.000 0.938 9 L CB 0.431 42.146 42.059 -0.574 0.000 1.312 9 L HN 0.619 nan 8.230 nan 0.000 0.429 10 D N 0.921 121.309 120.400 -0.021 0.000 2.380 10 D HA 0.118 4.758 4.640 -0.001 0.000 0.230 10 D C 1.188 177.543 176.300 0.091 0.000 1.154 10 D CA 0.002 53.953 54.000 -0.082 0.000 0.859 10 D CB 1.280 41.762 40.800 -0.530 0.000 1.045 10 D HN 0.554 nan 8.370 nan 0.000 0.495 11 T N 1.075 115.769 114.554 0.234 0.000 3.129 11 T HA 0.036 4.385 4.350 -0.001 0.000 0.251 11 T C 0.407 175.294 174.700 0.313 0.000 1.117 11 T CA 0.109 62.365 62.100 0.259 0.000 1.034 11 T CB -0.168 68.851 68.868 0.251 0.000 0.968 11 T HN 0.357 nan 8.240 nan 0.000 0.526 12 Y N 2.181 122.550 120.300 0.114 0.000 2.396 12 Y HA 0.464 5.013 4.550 -0.001 0.000 0.332 12 Y C -2.998 172.925 175.900 0.038 0.000 1.034 12 Y CA -2.790 55.324 58.100 0.024 0.000 1.057 12 Y CB 2.344 40.816 38.460 0.021 0.000 1.220 12 Y HN -0.118 nan 8.280 nan 0.000 0.440 13 P HA 0.217 nan 4.420 nan 0.000 0.284 13 P C -1.467 175.761 177.300 -0.120 0.000 1.343 13 P CA -0.144 62.828 63.100 -0.214 0.000 0.826 13 P CB 0.295 31.796 31.700 -0.331 0.000 0.956 14 N N 1.643 120.405 118.700 0.104 0.000 2.949 14 N HA 0.095 4.834 4.740 -0.001 0.000 0.243 14 N C 1.402 176.924 175.510 0.020 0.000 1.113 14 N CA -0.301 52.823 53.050 0.124 0.000 0.980 14 N CB 0.345 38.932 38.487 0.166 0.000 1.256 14 N HN 0.324 nan 8.380 nan 0.000 0.508 15 T N -2.623 111.911 114.554 -0.033 0.000 2.962 15 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 15 T C 1.265 175.940 174.700 -0.041 0.000 1.088 15 T CA 0.747 62.804 62.100 -0.071 0.000 1.127 15 T CB -0.017 68.797 68.868 -0.091 0.000 0.883 15 T HN 0.128 nan 8.240 nan 0.000 0.493 16 D N 2.148 122.541 120.400 -0.012 0.000 2.239 16 D HA -0.092 4.547 4.640 -0.001 0.000 0.202 16 D C 1.453 177.745 176.300 -0.013 0.000 0.993 16 D CA 1.186 55.182 54.000 -0.006 0.000 0.874 16 D CB -0.249 40.560 40.800 0.014 0.000 0.922 16 D HN 0.812 nan 8.370 nan 0.000 0.464 17 I N -5.599 114.963 120.570 -0.013 0.000 3.707 17 I HA 0.492 4.661 4.170 -0.001 0.000 0.330 17 I C 1.092 177.183 176.117 -0.043 0.000 1.572 17 I CA -0.012 61.275 61.300 -0.023 0.000 1.104 17 I CB 0.791 38.786 38.000 -0.008 0.000 1.240 17 I HN -0.041 nan 8.210 nan 0.000 0.475 18 G N 0.400 109.164 108.800 -0.059 0.000 2.175 18 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.244 18 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.244 18 G C -0.190 174.629 174.900 -0.135 0.000 0.982 18 G CA 0.064 45.112 45.100 -0.087 0.000 0.641 18 G HN 0.478 nan 8.290 nan 0.000 0.527 19 D N 2.507 122.827 120.400 -0.133 0.000 2.472 19 D HA 0.351 4.990 4.640 -0.001 0.000 0.237 19 D C -1.253 174.810 176.300 -0.394 0.000 1.141 19 D CA -0.432 53.405 54.000 -0.273 0.000 0.875 19 D CB 0.948 41.700 40.800 -0.080 0.000 1.192 19 D HN 0.281 nan 8.370 nan 0.000 0.450 20 P HA -0.016 nan 4.420 nan 0.000 0.272 20 P C -0.095 176.720 177.300 -0.808 0.000 1.240 20 P CA -0.324 62.326 63.100 -0.750 0.000 0.791 20 P CB 0.650 31.737 31.700 -1.022 0.000 0.978 21 N N 0.839 119.073 118.700 -0.777 0.000 3.259 21 N HA 0.087 4.826 4.740 -0.001 0.000 0.308 21 N C -1.057 174.263 175.510 -0.318 0.000 1.334 21 N CA -0.285 52.503 53.050 -0.437 0.000 1.202 21 N CB -0.485 37.877 38.487 -0.210 0.000 1.485 21 N HN 0.321 nan 8.380 nan 0.000 0.549 22 Y N -3.019 117.300 120.300 0.030 0.000 2.662 22 Y HA 0.475 5.024 4.550 -0.001 0.000 0.334 22 Y C -3.071 172.961 175.900 0.220 0.000 1.185 22 Y CA -2.743 55.402 58.100 0.076 0.000 1.074 22 Y CB -0.220 38.283 38.460 0.071 0.000 1.330 22 Y HN 0.006 nan 8.280 nan 0.000 0.458 23 P HA 0.131 nan 4.420 nan 0.000 0.266 23 P C -0.822 176.846 177.300 0.613 0.000 1.193 23 P CA 0.873 64.175 63.100 0.336 0.000 0.770 23 P CB 0.189 31.916 31.700 0.045 0.000 0.836 24 H N 0.827 120.227 119.070 0.550 0.000 3.046 24 H HA 0.469 5.025 4.556 -0.001 0.000 0.361 24 H C -1.283 174.282 175.328 0.396 0.000 1.235 24 H CA -1.026 55.331 56.048 0.515 0.000 1.146 24 H CB 0.791 30.790 29.762 0.395 0.000 1.859 24 H HN 0.316 nan 8.280 nan 0.000 0.548 25 I N 1.232 121.977 120.570 0.291 0.000 2.440 25 I HA 0.623 4.793 4.170 -0.001 0.000 0.294 25 I C -0.219 176.000 176.117 0.170 0.000 0.995 25 I CA -0.134 61.190 61.300 0.039 0.000 1.306 25 I CB 1.152 39.075 38.000 -0.130 0.000 1.407 25 I HN 0.851 nan 8.210 nan 0.000 0.501 26 G N 7.033 115.912 108.800 0.132 0.000 2.696 26 G HA2 0.585 4.544 3.960 -0.001 0.000 0.295 26 G HA3 0.585 4.544 3.960 -0.001 0.000 0.295 26 G C -1.541 173.430 174.900 0.118 0.000 1.398 26 G CA -0.602 44.595 45.100 0.162 0.000 0.920 26 G HN 0.555 nan 8.290 nan 0.000 0.492 27 I N 1.498 122.112 120.570 0.074 0.000 2.339 27 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 27 I C -1.080 175.034 176.117 -0.005 0.000 0.994 27 I CA -0.700 60.641 61.300 0.068 0.000 1.191 27 I CB 1.893 39.944 38.000 0.085 0.000 1.343 27 I HN 0.192 nan 8.210 nan 0.000 0.458 28 D N 7.727 128.177 120.400 0.082 0.000 2.381 28 D HA 0.413 5.052 4.640 -0.001 0.000 0.235 28 D C -0.413 175.959 176.300 0.120 0.000 1.068 28 D CA -0.173 53.871 54.000 0.074 0.000 0.832 28 D CB 2.125 43.047 40.800 0.203 0.000 1.101 28 D HN 0.150 nan 8.370 nan 0.000 0.515 29 I N 2.559 123.155 120.570 0.043 0.000 2.388 29 I HA 0.137 4.306 4.170 -0.001 0.000 0.281 29 I C 0.676 176.843 176.117 0.082 0.000 1.046 29 I CA -0.556 60.807 61.300 0.104 0.000 1.187 29 I CB 0.636 38.707 38.000 0.117 0.000 1.351 29 I HN 0.434 nan 8.210 nan 0.000 0.472 30 K N 1.736 122.245 120.400 0.181 0.000 3.130 30 K HA -0.207 4.112 4.320 -0.001 0.000 0.282 30 K C 0.197 176.777 176.600 -0.032 0.000 1.145 30 K CA 0.998 57.406 56.287 0.202 0.000 0.831 30 K CB -0.864 31.712 32.500 0.128 0.000 1.226 30 K HN 0.638 nan 8.250 nan 0.000 0.478 31 S N -1.134 114.325 115.700 -0.402 0.000 2.537 31 S HA 0.330 4.799 4.470 -0.001 0.000 0.271 31 S C 0.165 174.028 174.600 -1.229 0.000 1.148 31 S CA -0.434 57.244 58.200 -0.869 0.000 0.868 31 S CB 2.188 65.166 63.200 -0.370 0.000 1.115 31 S HN 0.061 nan 8.310 nan 0.000 0.461 32 V N 3.443 122.538 119.914 -1.365 0.000 3.041 32 V HA 0.236 4.355 4.120 -0.001 0.000 0.260 32 V C 1.010 176.954 176.094 -0.250 0.000 1.105 32 V CA 1.168 63.107 62.300 -0.602 0.000 1.125 32 V CB -0.532 31.152 31.823 -0.231 0.000 0.730 32 V HN 0.718 nan 8.190 nan 0.000 0.479 33 R N 1.579 121.913 120.500 -0.277 0.000 2.429 33 R HA 0.228 4.567 4.340 -0.001 0.000 0.302 33 R C 0.483 176.697 176.300 -0.142 0.000 1.268 33 R CA -0.088 55.918 56.100 -0.158 0.000 1.090 33 R CB 0.200 30.413 30.300 -0.144 0.000 1.102 33 R HN 0.376 nan 8.270 nan 0.000 0.522 34 S N 2.761 118.408 115.700 -0.088 0.000 2.573 34 S HA -0.058 4.412 4.470 -0.001 0.000 0.297 34 S C 1.184 175.690 174.600 -0.157 0.000 1.280 34 S CA -0.108 58.041 58.200 -0.085 0.000 1.061 34 S CB 0.599 63.798 63.200 -0.001 0.000 0.812 34 S HN 0.433 nan 8.310 nan 0.000 0.500 35 K N 1.220 121.450 120.400 -0.282 0.000 2.283 35 K HA 0.101 4.420 4.320 -0.001 0.000 0.202 35 K C 0.411 176.818 176.600 -0.322 0.000 1.048 35 K CA 1.004 57.025 56.287 -0.445 0.000 0.948 35 K CB -0.140 31.686 32.500 -1.124 0.000 0.742 35 K HN 0.494 nan 8.250 nan 0.000 0.458 36 K N 0.052 120.326 120.400 -0.210 0.000 2.570 36 K HA 0.160 4.479 4.320 -0.001 0.000 0.256 36 K C -1.399 175.214 176.600 0.021 0.000 0.939 36 K CA -0.215 56.038 56.287 -0.056 0.000 0.833 36 K CB 1.402 33.897 32.500 -0.010 0.000 1.318 36 K HN 0.034 nan 8.250 nan 0.000 0.433 37 T N -0.052 114.543 114.554 0.068 0.000 2.907 37 T HA 0.941 5.291 4.350 -0.001 0.000 0.290 37 T C -0.922 173.883 174.700 0.175 0.000 1.066 37 T CA -0.895 61.293 62.100 0.147 0.000 1.012 37 T CB 1.875 70.820 68.868 0.128 0.000 1.184 37 T HN 0.582 nan 8.240 nan 0.000 0.522 38 A N 1.025 123.986 122.820 0.235 0.000 2.449 38 A HA 0.734 5.053 4.320 -0.001 0.000 0.302 38 A C -0.300 177.467 177.584 0.304 0.000 1.048 38 A CA -1.041 51.121 52.037 0.209 0.000 0.708 38 A CB 1.414 20.502 19.000 0.147 0.000 1.274 38 A HN 1.053 nan 8.150 nan 0.000 0.410 39 K N 0.849 121.344 120.400 0.159 0.000 2.489 39 K HA 0.133 4.452 4.320 -0.001 0.000 0.278 39 K C -1.012 175.738 176.600 0.250 0.000 1.000 39 K CA 0.427 56.717 56.287 0.005 0.000 1.012 39 K CB 0.340 32.513 32.500 -0.546 0.000 0.903 39 K HN 0.654 nan 8.250 nan 0.000 0.485 40 W N 5.568 126.948 121.300 0.134 0.000 2.554 40 W HA 0.284 4.943 4.660 -0.001 0.000 0.324 40 W C -1.062 175.542 176.519 0.142 0.000 1.018 40 W CA -1.460 55.967 57.345 0.137 0.000 1.243 40 W CB 0.510 30.061 29.460 0.152 0.000 1.345 40 W HN 0.618 nan 8.180 nan 0.000 0.441 41 N N 6.234 124.946 118.700 0.021 0.000 2.819 41 N HA 0.001 4.740 4.740 -0.001 0.000 0.284 41 N C 0.368 175.632 175.510 -0.411 0.000 1.196 41 N CA 0.076 53.035 53.050 -0.152 0.000 1.114 41 N CB -0.001 38.476 38.487 -0.017 0.000 1.437 41 N HN 0.468 nan 8.380 nan 0.000 0.518 42 M N 1.711 120.772 119.600 -0.897 0.000 2.248 42 M HA -0.016 4.464 4.480 -0.001 0.000 0.345 42 M C -0.709 175.327 176.300 -0.440 0.000 1.243 42 M CA 0.783 55.500 55.300 -0.972 0.000 1.090 42 M CB 0.291 32.108 32.600 -1.305 0.000 1.683 42 M HN 0.475 nan 8.290 nan 0.000 0.450 43 Q N 3.860 123.413 119.800 -0.411 0.000 2.508 43 Q HA 0.224 4.564 4.340 -0.001 0.000 0.247 43 Q C -0.622 175.207 176.000 -0.285 0.000 1.047 43 Q CA -0.578 54.902 55.803 -0.539 0.000 0.783 43 Q CB 0.654 28.750 28.738 -1.070 0.000 1.172 43 Q HN 0.576 nan 8.270 nan 0.000 0.515 44 N N 1.349 119.941 118.700 -0.180 0.000 2.374 44 N HA -0.042 4.698 4.740 -0.001 0.000 0.269 44 N C 0.899 176.378 175.510 -0.052 0.000 1.310 44 N CA 1.940 54.943 53.050 -0.079 0.000 0.877 44 N CB 0.418 38.842 38.487 -0.105 0.000 1.096 44 N HN 0.877 nan 8.380 nan 0.000 0.484 45 G N 2.356 111.169 108.800 0.021 0.000 2.175 45 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 45 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 45 G C -0.115 174.795 174.900 0.017 0.000 0.982 45 G CA 0.113 45.227 45.100 0.024 0.000 0.641 45 G HN 0.601 nan 8.290 nan 0.000 0.527 46 K N 0.452 120.847 120.400 -0.008 0.000 2.098 46 K HA 0.640 4.960 4.320 -0.001 0.000 0.258 46 K C 0.475 177.176 176.600 0.170 0.000 0.973 46 K CA -0.755 55.537 56.287 0.008 0.000 0.898 46 K CB 2.001 34.376 32.500 -0.208 0.000 1.057 46 K HN 0.115 nan 8.250 nan 0.000 0.447 47 V N 1.800 121.781 119.914 0.113 0.000 2.508 47 V HA 0.314 4.434 4.120 -0.001 0.000 0.281 47 V C 0.913 176.961 176.094 -0.077 0.000 1.041 47 V CA -0.192 62.107 62.300 -0.002 0.000 1.016 47 V CB 0.809 32.626 31.823 -0.011 0.000 0.984 47 V HN 0.868 nan 8.190 nan 0.000 0.478 48 G N 3.249 111.586 108.800 -0.771 0.000 2.644 48 G HA2 0.708 4.667 3.960 -0.001 0.000 0.307 48 G HA3 0.708 4.667 3.960 -0.001 0.000 0.307 48 G C -0.823 173.375 174.900 -1.170 0.000 1.250 48 G CA -0.498 43.839 45.100 -1.272 0.000 0.996 48 G HN 0.565 nan 8.290 nan 0.000 0.489 49 T N -0.198 113.986 114.554 -0.617 0.000 2.921 49 T HA 0.651 5.001 4.350 -0.001 0.000 0.297 49 T C -0.386 174.115 174.700 -0.333 0.000 1.013 49 T CA -0.084 61.786 62.100 -0.384 0.000 0.990 49 T CB 1.604 70.300 68.868 -0.286 0.000 1.023 49 T HN 0.952 nan 8.240 nan 0.000 0.447 50 A N 3.189 125.659 122.820 -0.583 0.000 2.330 50 A HA 0.761 5.080 4.320 -0.001 0.000 0.327 50 A C -0.783 176.399 177.584 -0.670 0.000 1.155 50 A CA -0.703 50.943 52.037 -0.652 0.000 0.803 50 A CB 0.715 19.103 19.000 -1.020 0.000 1.208 50 A HN 0.911 nan 8.150 nan 0.000 0.477 51 H N 1.666 120.626 119.070 -0.183 0.000 2.529 51 H HA 0.542 5.097 4.556 -0.001 0.000 0.348 51 H C -1.427 173.866 175.328 -0.058 0.000 1.079 51 H CA -0.310 55.680 56.048 -0.097 0.000 1.198 51 H CB 1.742 31.460 29.762 -0.073 0.000 1.521 51 H HN 0.477 nan 8.280 nan 0.000 0.514 52 I N 4.082 124.693 120.570 0.068 0.000 2.436 52 I HA 0.302 4.471 4.170 -0.001 0.000 0.289 52 I C -0.326 175.829 176.117 0.064 0.000 1.010 52 I CA -0.159 61.196 61.300 0.092 0.000 1.098 52 I CB 1.775 39.844 38.000 0.114 0.000 1.266 52 I HN 0.379 nan 8.210 nan 0.000 0.434 53 I N 6.158 126.742 120.570 0.023 0.000 2.533 53 I HA 0.378 4.548 4.170 -0.001 0.000 0.290 53 I C -1.479 174.535 176.117 -0.171 0.000 1.056 53 I CA -0.846 60.391 61.300 -0.106 0.000 1.057 53 I CB 1.999 39.946 38.000 -0.088 0.000 1.240 53 I HN 0.422 nan 8.210 nan 0.000 0.423 54 Y N 6.189 126.096 120.300 -0.656 0.000 2.391 54 Y HA 0.527 5.076 4.550 -0.001 0.000 0.341 54 Y C -0.803 174.853 175.900 -0.407 0.000 0.965 54 Y CA -0.980 56.771 58.100 -0.581 0.000 1.067 54 Y CB 1.575 39.442 38.460 -0.989 0.000 1.199 54 Y HN 0.703 nan 8.280 nan 0.000 0.450 55 N N 1.460 119.674 118.700 -0.810 0.000 2.321 55 N HA 0.263 5.003 4.740 -0.001 0.000 0.299 55 N C -0.186 174.749 175.510 -0.958 0.000 1.048 55 N CA -0.209 52.435 53.050 -0.676 0.000 0.836 55 N CB 1.974 40.248 38.487 -0.356 0.000 1.269 55 N HN 0.453 nan 8.380 nan 0.000 0.486 56 S N 1.293 116.659 115.700 -0.555 0.000 2.607 56 S HA 0.005 4.474 4.470 -0.001 0.000 0.224 56 S C 0.938 175.424 174.600 -0.190 0.000 0.969 56 S CA 0.212 58.234 58.200 -0.296 0.000 0.927 56 S CB -0.494 62.727 63.200 0.036 0.000 0.772 56 S HN 0.398 nan 8.310 nan 0.000 0.533 57 V N 1.339 121.126 119.914 -0.212 0.000 2.374 57 V HA 0.200 4.319 4.120 -0.001 0.000 0.241 57 V C 2.816 178.819 176.094 -0.151 0.000 1.034 57 V CA 1.564 63.779 62.300 -0.142 0.000 1.037 57 V CB -1.362 30.389 31.823 -0.121 0.000 0.682 57 V HN 0.602 nan 8.190 nan 0.000 0.463 58 G N -1.075 107.606 108.800 -0.198 0.000 2.511 58 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.217 58 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.217 58 G C 0.775 175.569 174.900 -0.177 0.000 1.133 58 G CA 0.254 45.253 45.100 -0.169 0.000 0.792 58 G HN 0.536 nan 8.290 nan 0.000 0.539 59 K N -0.712 119.527 120.400 -0.268 0.000 3.148 59 K HA -0.204 4.116 4.320 -0.001 0.000 0.267 59 K C 0.112 176.681 176.600 -0.052 0.000 0.996 59 K CA 0.514 56.702 56.287 -0.164 0.000 0.737 59 K CB -0.913 31.566 32.500 -0.035 0.000 1.308 59 K HN 0.458 nan 8.250 nan 0.000 0.470 60 R N 1.412 121.829 120.500 -0.139 0.000 2.483 60 R HA 0.298 4.637 4.340 -0.001 0.000 0.303 60 R C -1.344 175.018 176.300 0.105 0.000 0.987 60 R CA -0.906 55.194 56.100 0.000 0.000 0.881 60 R CB 0.925 31.193 30.300 -0.053 0.000 1.177 60 R HN 0.105 nan 8.270 nan 0.000 0.451 61 L N 3.132 124.535 121.223 0.301 0.000 2.276 61 L HA 0.453 4.793 4.340 -0.001 0.000 0.286 61 L C -1.062 175.934 176.870 0.209 0.000 1.061 61 L CA 0.475 55.520 54.840 0.341 0.000 0.807 61 L CB 1.605 43.888 42.059 0.373 0.000 1.177 61 L HN 0.559 nan 8.230 nan 0.000 0.429 62 S N 3.359 119.144 115.700 0.141 0.000 2.568 62 S HA 0.976 5.446 4.470 -0.001 0.000 0.293 62 S C -0.921 173.742 174.600 0.105 0.000 1.089 62 S CA -0.396 57.865 58.200 0.101 0.000 0.945 62 S CB 1.872 65.096 63.200 0.041 0.000 1.077 62 S HN 0.936 nan 8.310 nan 0.000 0.485 63 A N 1.503 124.377 122.820 0.090 0.000 2.549 63 A HA 0.830 5.150 4.320 -0.001 0.000 0.297 63 A C -1.446 176.159 177.584 0.035 0.000 1.061 63 A CA -0.683 51.397 52.037 0.072 0.000 0.690 63 A CB 1.237 20.291 19.000 0.090 0.000 1.287 63 A HN 0.666 nan 8.150 nan 0.000 0.402 64 V N 0.741 120.671 119.914 0.026 0.000 2.789 64 V HA 0.729 4.849 4.120 -0.001 0.000 0.311 64 V C -0.517 175.548 176.094 -0.048 0.000 1.073 64 V CA -0.739 61.567 62.300 0.011 0.000 0.921 64 V CB 1.608 33.463 31.823 0.054 0.000 1.009 64 V HN 0.780 nan 8.190 nan 0.000 0.426 65 V N 2.638 122.476 119.914 -0.126 0.000 2.604 65 V HA 0.887 5.007 4.120 -0.001 0.000 0.305 65 V C -0.047 176.003 176.094 -0.073 0.000 1.043 65 V CA -0.286 61.884 62.300 -0.217 0.000 0.888 65 V CB 1.804 33.268 31.823 -0.597 0.000 0.995 65 V HN 1.129 nan 8.190 nan 0.000 0.429 66 S N 3.056 118.705 115.700 -0.084 0.000 2.607 66 S HA 0.836 5.306 4.470 -0.001 0.000 0.273 66 S C -1.691 172.798 174.600 -0.185 0.000 1.148 66 S CA -0.800 57.391 58.200 -0.016 0.000 0.833 66 S CB 1.830 65.065 63.200 0.060 0.000 1.130 66 S HN 0.423 nan 8.310 nan 0.000 0.470 67 Y N 0.802 121.180 120.300 0.129 0.000 2.429 67 Y HA 0.487 5.036 4.550 -0.001 0.000 0.342 67 Y C -1.849 174.076 175.900 0.042 0.000 1.004 67 Y CA -1.956 56.183 58.100 0.064 0.000 1.075 67 Y CB 1.589 40.101 38.460 0.087 0.000 1.214 67 Y HN 0.435 nan 8.280 nan 0.000 0.455 68 P HA -0.325 nan 4.420 nan 0.000 0.219 68 P C 1.565 178.924 177.300 0.099 0.000 1.161 68 P CA 2.312 65.475 63.100 0.106 0.000 0.909 68 P CB 0.164 31.913 31.700 0.083 0.000 0.793 69 N N -0.509 118.253 118.700 0.104 0.000 2.112 69 N HA -0.249 4.490 4.740 -0.001 0.000 0.200 69 N C 1.466 177.020 175.510 0.074 0.000 1.011 69 N CA 2.939 56.030 53.050 0.068 0.000 0.891 69 N CB -1.027 37.483 38.487 0.038 0.000 1.060 69 N HN 0.336 nan 8.380 nan 0.000 0.478 70 G N -0.731 108.136 108.800 0.112 0.000 3.246 70 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.218 70 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.218 70 G C -0.539 174.433 174.900 0.120 0.000 0.978 70 G CA 0.090 45.246 45.100 0.094 0.000 0.825 70 G HN 0.475 nan 8.290 nan 0.000 0.546 71 D N 1.414 121.909 120.400 0.158 0.000 2.488 71 D HA 0.423 5.062 4.640 -0.001 0.000 0.238 71 D C -0.282 176.152 176.300 0.224 0.000 1.138 71 D CA 1.535 55.645 54.000 0.185 0.000 0.873 71 D CB 1.259 42.185 40.800 0.209 0.000 1.183 71 D HN 0.213 nan 8.370 nan 0.000 0.458 72 S N 1.114 116.923 115.700 0.181 0.000 2.572 72 S HA 0.617 5.086 4.470 -0.001 0.000 0.274 72 S C -1.477 173.212 174.600 0.149 0.000 1.150 72 S CA -0.660 57.634 58.200 0.157 0.000 0.944 72 S CB 1.392 64.650 63.200 0.097 0.000 1.071 72 S HN 0.493 nan 8.310 nan 0.000 0.479 73 A N 3.260 126.169 122.820 0.148 0.000 2.355 73 A HA 0.841 5.161 4.320 -0.001 0.000 0.317 73 A C -0.326 177.295 177.584 0.063 0.000 1.094 73 A CA -0.580 51.536 52.037 0.132 0.000 0.764 73 A CB 1.759 20.893 19.000 0.224 0.000 1.230 73 A HN 0.689 nan 8.150 nan 0.000 0.448 74 T N 1.048 115.641 114.554 0.065 0.000 2.876 74 T HA 0.640 4.989 4.350 -0.001 0.000 0.289 74 T C -1.296 173.445 174.700 0.067 0.000 1.014 74 T CA -0.390 61.740 62.100 0.051 0.000 0.986 74 T CB 1.525 70.418 68.868 0.042 0.000 1.021 74 T HN 1.032 nan 8.240 nan 0.000 0.458 75 V N 2.186 122.142 119.914 0.070 0.000 2.932 75 V HA 0.804 4.924 4.120 -0.001 0.000 0.307 75 V C -1.274 174.886 176.094 0.110 0.000 1.147 75 V CA -0.280 62.077 62.300 0.095 0.000 0.951 75 V CB 2.553 34.439 31.823 0.105 0.000 1.031 75 V HN 0.936 nan 8.190 nan 0.000 0.426 76 S N 4.222 120.003 115.700 0.134 0.000 2.564 76 S HA 0.817 5.286 4.470 -0.001 0.000 0.274 76 S C -2.038 172.712 174.600 0.250 0.000 1.124 76 S CA -0.458 57.837 58.200 0.158 0.000 0.869 76 S CB 1.927 65.186 63.200 0.099 0.000 1.105 76 S HN 0.837 nan 8.310 nan 0.000 0.472 77 Y N 1.281 121.632 120.300 0.085 0.000 2.442 77 Y HA 0.351 4.900 4.550 -0.001 0.000 0.330 77 Y C -1.805 174.153 175.900 0.097 0.000 1.100 77 Y CA -0.967 57.184 58.100 0.085 0.000 1.034 77 Y CB 1.166 39.683 38.460 0.095 0.000 1.285 77 Y HN 0.541 nan 8.280 nan 0.000 0.440 78 D N 4.814 124.963 120.400 -0.419 0.000 2.317 78 D HA 0.438 5.077 4.640 -0.001 0.000 0.252 78 D C -1.041 174.965 176.300 -0.490 0.000 1.174 78 D CA 0.522 54.321 54.000 -0.335 0.000 0.866 78 D CB 1.724 42.378 40.800 -0.244 0.000 1.127 78 D HN 0.365 nan 8.370 nan 0.000 0.467 79 V N 2.533 122.364 119.914 -0.138 0.000 2.852 79 V HA 0.130 4.249 4.120 -0.001 0.000 0.300 79 V C -1.684 174.478 176.094 0.113 0.000 1.205 79 V CA -0.873 61.403 62.300 -0.040 0.000 0.940 79 V CB 2.481 34.366 31.823 0.104 0.000 1.047 79 V HN 0.332 nan 8.190 nan 0.000 0.429 80 D N 5.317 125.749 120.400 0.052 0.000 2.393 80 D HA 0.291 4.931 4.640 -0.001 0.000 0.232 80 D C 1.083 177.389 176.300 0.011 0.000 1.192 80 D CA 0.030 54.067 54.000 0.061 0.000 0.882 80 D CB 1.284 42.073 40.800 -0.018 0.000 1.038 80 D HN 0.594 nan 8.370 nan 0.000 0.499 81 L N 2.663 123.906 121.223 0.033 0.000 2.291 81 L HA -0.112 4.227 4.340 -0.001 0.000 0.214 81 L C 1.533 178.325 176.870 -0.129 0.000 1.120 81 L CA 0.406 55.214 54.840 -0.053 0.000 0.799 81 L CB -0.066 41.868 42.059 -0.208 0.000 0.925 81 L HN 0.317 nan 8.230 nan 0.000 0.446 82 D N 0.483 120.680 120.400 -0.340 0.000 2.191 82 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 82 D C 1.684 177.520 176.300 -0.774 0.000 1.003 82 D CA 1.294 54.673 54.000 -1.035 0.000 0.867 82 D CB -0.073 40.322 40.800 -0.675 0.000 0.926 82 D HN 0.246 nan 8.370 nan 0.000 0.450 83 N N -1.001 117.510 118.700 -0.316 0.000 2.353 83 N HA 0.029 4.768 4.740 -0.001 0.000 0.185 83 N C 1.201 176.696 175.510 -0.024 0.000 1.098 83 N CA 0.124 53.082 53.050 -0.152 0.000 0.872 83 N CB 1.023 39.456 38.487 -0.091 0.000 0.970 83 N HN 0.142 nan 8.380 nan 0.000 0.467 84 V N -0.072 119.852 119.914 0.018 0.000 2.911 84 V HA 0.257 4.377 4.120 -0.001 0.000 0.237 84 V C 0.847 177.038 176.094 0.162 0.000 1.156 84 V CA 0.374 62.730 62.300 0.092 0.000 1.180 84 V CB 0.550 32.430 31.823 0.096 0.000 0.932 84 V HN -0.003 nan 8.190 nan 0.000 0.483 85 L N 1.789 123.154 121.223 0.236 0.000 2.352 85 L HA 0.453 4.793 4.340 -0.001 0.000 0.269 85 L C -2.271 174.883 176.870 0.474 0.000 1.034 85 L CA -1.833 53.186 54.840 0.298 0.000 0.806 85 L CB 1.458 43.683 42.059 0.277 0.000 1.244 85 L HN 0.105 nan 8.230 nan 0.000 0.447 86 P HA 0.027 nan 4.420 nan 0.000 0.272 86 P C 0.116 177.425 177.300 0.016 0.000 1.240 86 P CA -0.238 63.003 63.100 0.236 0.000 0.791 86 P CB 0.756 32.537 31.700 0.136 0.000 0.978 87 E N -0.074 119.851 120.200 -0.459 0.000 2.085 87 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 87 E C -0.260 176.010 176.600 -0.550 0.000 0.994 87 E CA 1.282 57.028 56.400 -1.089 0.000 0.801 87 E CB 0.021 29.198 29.700 -0.872 0.000 0.743 87 E HN 0.444 nan 8.360 nan 0.000 0.453 88 W N 0.044 121.214 121.300 -0.216 0.000 2.573 88 W HA 0.366 5.025 4.660 -0.001 0.000 0.326 88 W C -0.375 176.108 176.519 -0.061 0.000 1.049 88 W CA -0.747 56.524 57.345 -0.124 0.000 1.220 88 W CB 1.464 30.815 29.460 -0.182 0.000 1.373 88 W HN -0.221 nan 8.180 nan 0.000 0.507 89 V N 0.085 120.126 119.914 0.213 0.000 3.165 89 V HA 0.696 4.816 4.120 -0.001 0.000 0.309 89 V C -0.781 175.370 176.094 0.095 0.000 1.267 89 V CA -1.773 60.595 62.300 0.114 0.000 1.067 89 V CB 2.119 33.972 31.823 0.050 0.000 1.082 89 V HN 0.582 nan 8.190 nan 0.000 0.451 90 R N -0.173 120.337 120.500 0.017 0.000 2.892 90 R HA 0.891 5.231 4.340 -0.001 0.000 0.265 90 R C -1.249 174.940 176.300 -0.186 0.000 1.025 90 R CA -0.553 55.527 56.100 -0.033 0.000 0.982 90 R CB 2.298 32.578 30.300 -0.034 0.000 1.185 90 R HN 1.059 nan 8.270 nan 0.000 0.484 91 V N -1.492 118.278 119.914 -0.240 0.000 2.823 91 V HA 1.003 5.123 4.120 -0.001 0.000 0.312 91 V C -0.257 175.605 176.094 -0.386 0.000 1.072 91 V CA -0.452 61.564 62.300 -0.474 0.000 0.937 91 V CB 1.725 33.239 31.823 -0.515 0.000 1.013 91 V HN 0.908 nan 8.190 nan 0.000 0.430 92 G N 2.358 110.556 108.800 -1.003 0.000 2.645 92 G HA2 0.663 4.623 3.960 -0.001 0.000 0.292 92 G HA3 0.663 4.623 3.960 -0.001 0.000 0.292 92 G C -1.925 172.329 174.900 -1.076 0.000 1.415 92 G CA -1.028 43.503 45.100 -0.949 0.000 0.785 92 G HN 0.881 nan 8.290 nan 0.000 0.483 93 L N 0.646 121.368 121.223 -0.835 0.000 2.346 93 L HA 0.748 5.087 4.340 -0.001 0.000 0.276 93 L C 0.017 176.799 176.870 -0.147 0.000 1.006 93 L CA -0.836 53.627 54.840 -0.629 0.000 0.817 93 L CB 2.107 43.575 42.059 -0.986 0.000 1.272 93 L HN 0.536 nan 8.230 nan 0.000 0.421 94 S N 1.558 117.220 115.700 -0.064 0.000 2.548 94 S HA 0.942 5.412 4.470 -0.001 0.000 0.286 94 S C -1.023 173.494 174.600 -0.139 0.000 1.098 94 S CA -0.229 57.920 58.200 -0.086 0.000 0.930 94 S CB 1.936 65.019 63.200 -0.194 0.000 1.070 94 S HN 0.769 nan 8.310 nan 0.000 0.480 95 A N 1.922 124.668 122.820 -0.122 0.000 2.602 95 A HA 0.943 5.262 4.320 -0.001 0.000 0.290 95 A C -0.849 176.695 177.584 -0.066 0.000 1.114 95 A CA -0.487 51.499 52.037 -0.084 0.000 0.683 95 A CB 1.358 20.317 19.000 -0.069 0.000 1.281 95 A HN 1.602 nan 8.150 nan 0.000 0.416 96 S N -0.851 114.829 115.700 -0.033 0.000 2.570 96 S HA 0.872 5.341 4.470 -0.001 0.000 0.270 96 S C -0.499 174.099 174.600 -0.003 0.000 1.149 96 S CA 0.058 58.241 58.200 -0.029 0.000 0.837 96 S CB 1.332 64.510 63.200 -0.036 0.000 1.124 96 S HN 2.082 nan 8.310 nan 0.000 0.465 97 T N -1.735 112.811 114.554 -0.012 0.000 2.907 97 T HA 0.933 5.282 4.350 -0.001 0.000 0.290 97 T C 0.401 175.080 174.700 -0.034 0.000 1.066 97 T CA -0.222 61.876 62.100 -0.004 0.000 1.012 97 T CB 1.344 70.215 68.868 0.005 0.000 1.184 97 T HN 1.274 nan 8.240 nan 0.000 0.522 98 G N 0.003 108.769 108.800 -0.056 0.000 3.366 98 G HA2 0.464 4.423 3.960 -0.001 0.000 0.179 98 G HA3 0.464 4.423 3.960 -0.001 0.000 0.179 98 G C 0.197 175.011 174.900 -0.143 0.000 1.143 98 G CA -0.605 44.436 45.100 -0.098 0.000 0.810 98 G HN 0.580 nan 8.290 nan 0.000 0.697 99 L N -0.077 121.011 121.223 -0.226 0.000 2.046 99 L HA 0.222 4.561 4.340 -0.001 0.000 0.208 99 L C 0.690 177.249 176.870 -0.517 0.000 1.077 99 L CA 0.771 55.388 54.840 -0.371 0.000 0.747 99 L CB -1.080 40.710 42.059 -0.448 0.000 0.896 99 L HN 0.287 nan 8.230 nan 0.000 0.432 100 Y N -0.248 119.958 120.300 -0.156 0.000 2.453 100 Y HA 0.487 5.037 4.550 -0.001 0.000 0.326 100 Y C 0.670 176.543 175.900 -0.045 0.000 1.186 100 Y CA -1.045 57.005 58.100 -0.084 0.000 1.200 100 Y CB 0.918 39.326 38.460 -0.086 0.000 1.247 100 Y HN 0.002 nan 8.280 nan 0.000 0.482 101 K N 0.496 121.004 120.400 0.181 0.000 2.495 101 K HA 0.771 5.090 4.320 -0.001 0.000 0.268 101 K C -1.682 174.990 176.600 0.120 0.000 1.008 101 K CA -1.000 55.351 56.287 0.106 0.000 0.882 101 K CB 3.247 35.778 32.500 0.053 0.000 1.443 101 K HN 0.761 nan 8.250 nan 0.000 0.447 102 E N -0.184 120.073 120.200 0.094 0.000 2.401 102 E HA 0.182 4.531 4.350 -0.001 0.000 0.280 102 E C -1.237 175.412 176.600 0.082 0.000 1.039 102 E CA -0.995 55.464 56.400 0.099 0.000 0.814 102 E CB 1.437 31.212 29.700 0.126 0.000 1.275 102 E HN 0.713 nan 8.360 nan 0.000 0.448 103 T N -0.351 114.255 114.554 0.087 0.000 2.913 103 T HA 0.335 4.684 4.350 -0.001 0.000 0.297 103 T C -0.105 174.656 174.700 0.101 0.000 1.029 103 T CA -0.538 61.609 62.100 0.078 0.000 1.104 103 T CB 0.106 69.023 68.868 0.081 0.000 0.964 103 T HN 0.526 nan 8.240 nan 0.000 0.532 104 N N 1.054 119.796 118.700 0.070 0.000 2.813 104 N HA 0.260 4.999 4.740 -0.001 0.000 0.282 104 N C -1.125 174.414 175.510 0.048 0.000 1.748 104 N CA -0.522 52.572 53.050 0.073 0.000 0.860 104 N CB 1.032 39.532 38.487 0.022 0.000 1.204 104 N HN 0.587 nan 8.380 nan 0.000 0.490 105 T N 1.508 116.124 114.554 0.103 0.000 2.743 105 T HA 0.314 4.663 4.350 -0.001 0.000 0.293 105 T C 0.225 175.002 174.700 0.128 0.000 0.945 105 T CA -0.201 61.945 62.100 0.077 0.000 1.030 105 T CB 0.893 69.822 68.868 0.102 0.000 0.912 105 T HN 0.126 nan 8.240 nan 0.000 0.483 106 I N 4.775 125.361 120.570 0.027 0.000 2.321 106 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 106 I C 0.539 176.777 176.117 0.201 0.000 0.998 106 I CA -0.525 60.842 61.300 0.112 0.000 1.227 106 I CB 1.403 39.364 38.000 -0.066 0.000 1.368 106 I HN 0.530 nan 8.210 nan 0.000 0.466 107 L N 4.591 126.014 121.223 0.332 0.000 2.249 107 L HA 0.074 4.413 4.340 -0.001 0.000 0.207 107 L C 0.921 178.112 176.870 0.535 0.000 1.090 107 L CA 0.880 55.938 54.840 0.364 0.000 0.802 107 L CB -0.218 41.982 42.059 0.234 0.000 0.947 107 L HN 0.821 nan 8.230 nan 0.000 0.453 108 S N -3.079 112.971 115.700 0.584 0.000 2.587 108 S HA 0.538 5.007 4.470 -0.001 0.000 0.269 108 S C -2.076 172.982 174.600 0.763 0.000 1.154 108 S CA -0.804 57.753 58.200 0.594 0.000 0.824 108 S CB 1.599 65.002 63.200 0.339 0.000 1.118 108 S HN 0.086 nan 8.310 nan 0.000 0.462 109 W N 2.025 123.633 121.300 0.514 0.000 3.827 109 W HA 0.665 5.324 4.660 -0.001 0.000 0.307 109 W C -1.387 175.391 176.519 0.431 0.000 1.204 109 W CA 0.045 57.728 57.345 0.563 0.000 1.250 109 W CB 1.321 31.228 29.460 0.745 0.000 1.281 109 W HN 1.427 nan 8.180 nan 0.000 0.494 110 S N 4.695 120.494 115.700 0.166 0.000 2.618 110 S HA 0.905 5.374 4.470 -0.001 0.000 0.277 110 S C -1.780 172.518 174.600 -0.503 0.000 1.138 110 S CA -0.647 57.350 58.200 -0.337 0.000 0.844 110 S CB 2.712 65.827 63.200 -0.143 0.000 1.127 110 S HN 0.843 nan 8.310 nan 0.000 0.474 111 F N 0.423 119.690 119.950 -1.138 0.000 2.615 111 F HA 0.667 5.193 4.527 -0.001 0.000 0.312 111 F C -1.361 174.083 175.800 -0.593 0.000 1.119 111 F CA 0.023 57.478 58.000 -0.908 0.000 0.979 111 F CB 2.046 40.207 39.000 -1.399 0.000 1.266 111 F HN 0.764 nan 8.300 nan 0.000 0.444 112 T N 3.600 117.549 114.554 -1.008 0.000 2.881 112 T HA 0.514 4.864 4.350 -0.001 0.000 0.290 112 T C -1.355 172.834 174.700 -0.852 0.000 1.000 112 T CA -0.694 61.030 62.100 -0.627 0.000 0.978 112 T CB 1.637 70.337 68.868 -0.280 0.000 0.997 112 T HN 0.570 nan 8.240 nan 0.000 0.443 113 S N 2.345 117.770 115.700 -0.459 0.000 2.502 113 S HA 0.661 5.131 4.470 -0.001 0.000 0.304 113 S C -1.044 173.543 174.600 -0.021 0.000 1.097 113 S CA -0.773 57.344 58.200 -0.138 0.000 1.045 113 S CB 0.534 63.825 63.200 0.152 0.000 1.019 113 S HN 0.548 nan 8.310 nan 0.000 0.481 114 K N 2.606 123.015 120.400 0.015 0.000 2.345 114 K HA 0.629 4.949 4.320 -0.001 0.000 0.255 114 K C -1.667 174.945 176.600 0.020 0.000 0.934 114 K CA -0.651 55.641 56.287 0.008 0.000 0.801 114 K CB 1.871 34.358 32.500 -0.023 0.000 1.137 114 K HN 0.393 nan 8.250 nan 0.000 0.424 115 L N 3.511 124.732 121.223 -0.003 0.000 2.406 115 L HA 0.370 4.709 4.340 -0.001 0.000 0.270 115 L C -1.495 175.357 176.870 -0.031 0.000 0.982 115 L CA -0.328 54.489 54.840 -0.039 0.000 0.843 115 L CB 1.052 43.031 42.059 -0.135 0.000 1.225 115 L HN 0.453 nan 8.230 nan 0.000 0.412 116 K N 3.247 123.633 120.400 -0.023 0.000 2.265 116 K HA 0.587 4.906 4.320 -0.001 0.000 0.267 116 K C -0.274 176.318 176.600 -0.014 0.000 0.994 116 K CA -0.521 55.757 56.287 -0.014 0.000 0.860 116 K CB 1.497 33.987 32.500 -0.017 0.000 1.099 116 K HN 0.637 nan 8.250 nan 0.000 0.448 117 S N 1.548 117.246 115.700 -0.004 0.000 2.578 117 S HA 0.105 4.574 4.470 -0.001 0.000 0.283 117 S C 1.047 175.650 174.600 0.004 0.000 1.195 117 S CA -0.901 57.301 58.200 0.005 0.000 1.050 117 S CB 0.822 64.032 63.200 0.017 0.000 1.012 117 S HN 0.657 nan 8.310 nan 0.000 0.511 118 N N 2.101 120.803 118.700 0.004 0.000 2.269 118 N HA -0.191 4.548 4.740 -0.001 0.000 0.199 118 N C 0.684 176.188 175.510 -0.010 0.000 0.984 118 N CA 1.676 54.724 53.050 -0.004 0.000 0.910 118 N CB -0.789 37.700 38.487 0.002 0.000 1.002 118 N HN 0.655 nan 8.380 nan 0.000 0.465 119 S N 0.278 115.979 115.700 0.002 0.000 2.840 119 S HA 0.096 4.566 4.470 -0.001 0.000 0.235 119 S C -0.031 174.574 174.600 0.008 0.000 0.968 119 S CA -0.151 58.055 58.200 0.010 0.000 1.026 119 S CB -0.095 63.120 63.200 0.025 0.000 0.788 119 S HN 0.308 nan 8.310 nan 0.000 0.487 120 T N 3.017 117.554 114.554 -0.027 0.000 0.561 120 T HA -0.169 4.181 4.350 -0.001 0.000 0.771 120 T C 0.170 174.858 174.700 -0.020 0.000 0.992 120 T CA 0.209 62.256 62.100 -0.089 0.000 4.065 120 T CB -0.908 67.918 68.868 -0.070 0.000 2.296 120 T HN 0.689 nan 8.240 nan 0.000 0.396 121 H N -0.295 118.773 119.070 -0.003 0.000 3.580 121 H HA -0.158 4.398 4.556 -0.001 0.000 0.224 121 H C 1.159 176.488 175.328 0.002 0.000 1.047 121 H CA 1.590 57.636 56.048 -0.002 0.000 1.204 121 H CB -0.665 29.096 29.762 -0.001 0.000 1.193 121 H HN 0.726 nan 8.280 nan 0.000 0.319 122 E N 1.740 121.989 120.200 0.082 0.000 2.428 122 E HA 0.007 4.356 4.350 -0.001 0.000 0.199 122 E C 0.331 176.958 176.600 0.044 0.000 1.172 122 E CA 0.342 56.778 56.400 0.061 0.000 0.941 122 E CB -0.432 29.294 29.700 0.043 0.000 1.001 122 E HN 0.438 nan 8.360 nan 0.000 0.501 123 T N 1.917 116.497 114.554 0.043 0.000 2.831 123 T HA 0.068 4.417 4.350 -0.001 0.000 0.291 123 T C 0.455 175.180 174.700 0.041 0.000 0.981 123 T CA -0.240 61.878 62.100 0.030 0.000 1.174 123 T CB 0.278 69.163 68.868 0.028 0.000 0.929 123 T HN -0.039 nan 8.240 nan 0.000 0.532 124 N N 1.378 120.100 118.700 0.038 0.000 2.492 124 N HA 0.723 5.462 4.740 -0.001 0.000 0.289 124 N C -0.593 174.949 175.510 0.053 0.000 1.133 124 N CA -0.655 52.432 53.050 0.061 0.000 0.961 124 N CB 1.648 40.188 38.487 0.087 0.000 1.186 124 N HN 0.888 nan 8.380 nan 0.000 0.493 125 A N 0.639 123.501 122.820 0.071 0.000 2.574 125 A HA 0.656 4.976 4.320 -0.001 0.000 0.297 125 A C -1.819 175.823 177.584 0.097 0.000 1.062 125 A CA -0.536 51.535 52.037 0.058 0.000 0.686 125 A CB 1.157 20.169 19.000 0.020 0.000 1.285 125 A HN 0.502 nan 8.150 nan 0.000 0.403 126 L N 1.579 122.865 121.223 0.105 0.000 2.385 126 L HA 0.846 5.185 4.340 -0.001 0.000 0.273 126 L C -0.936 175.977 176.870 0.072 0.000 0.990 126 L CA -0.128 54.797 54.840 0.142 0.000 0.821 126 L CB 1.806 44.015 42.059 0.251 0.000 1.279 126 L HN 0.946 nan 8.230 nan 0.000 0.412 127 H N 4.163 123.180 119.070 -0.088 0.000 2.771 127 H HA 0.735 5.291 4.556 -0.001 0.000 0.361 127 H C -1.750 173.432 175.328 -0.244 0.000 1.108 127 H CA -0.689 55.215 56.048 -0.239 0.000 1.201 127 H CB 1.420 31.057 29.762 -0.210 0.000 1.681 127 H HN 0.509 nan 8.280 nan 0.000 0.534 128 F N 2.952 122.298 119.950 -1.006 0.000 2.599 128 F HA 0.604 5.130 4.527 -0.001 0.000 0.311 128 F C -1.580 173.463 175.800 -1.262 0.000 1.076 128 F CA -1.413 55.896 58.000 -1.152 0.000 0.937 128 F CB 1.812 40.034 39.000 -1.296 0.000 1.282 128 F HN 0.615 nan 8.300 nan 0.000 0.460 129 M N 3.667 122.778 119.600 -0.815 0.000 2.271 129 M HA 0.590 5.069 4.480 -0.001 0.000 0.285 129 M C -2.531 173.432 176.300 -0.562 0.000 1.059 129 M CA -0.366 54.597 55.300 -0.561 0.000 0.940 129 M CB 1.698 34.117 32.600 -0.303 0.000 1.636 129 M HN 0.677 nan 8.290 nan 0.000 0.460 130 F N 4.124 124.035 119.950 -0.065 0.000 2.375 130 F HA 0.446 4.972 4.527 -0.001 0.000 0.361 130 F C 0.800 176.479 175.800 -0.203 0.000 1.117 130 F CA -0.613 57.226 58.000 -0.269 0.000 1.037 130 F CB 0.931 39.566 39.000 -0.607 0.000 1.192 130 F HN 0.611 nan 8.300 nan 0.000 0.452 131 N N 1.572 120.267 118.700 -0.008 0.000 2.322 131 N HA 0.009 4.748 4.740 -0.001 0.000 0.181 131 N C -0.132 175.398 175.510 0.033 0.000 1.088 131 N CA 0.296 53.377 53.050 0.051 0.000 0.885 131 N CB 0.696 39.216 38.487 0.055 0.000 1.013 131 N HN 0.644 nan 8.380 nan 0.000 0.472 132 Q N -0.438 119.316 119.800 -0.076 0.000 2.389 132 Q HA 0.428 4.768 4.340 -0.001 0.000 0.277 132 Q C -1.857 174.038 176.000 -0.175 0.000 1.082 132 Q CA -0.496 55.304 55.803 -0.005 0.000 0.810 132 Q CB 1.530 30.299 28.738 0.050 0.000 1.374 132 Q HN -0.123 nan 8.270 nan 0.000 0.422 133 F N 1.522 121.544 119.950 0.120 0.000 2.467 133 F HA 0.499 5.025 4.527 -0.001 0.000 0.336 133 F C 0.212 176.041 175.800 0.050 0.000 1.123 133 F CA -0.577 57.462 58.000 0.065 0.000 0.964 133 F CB 2.134 41.147 39.000 0.021 0.000 1.136 133 F HN 0.573 nan 8.300 nan 0.000 0.447 134 S N 1.779 117.591 115.700 0.186 0.000 2.713 134 S HA 0.401 4.870 4.470 -0.001 0.000 0.283 134 S C 1.052 175.714 174.600 0.103 0.000 1.161 134 S CA -0.938 57.335 58.200 0.121 0.000 0.999 134 S CB 1.731 64.979 63.200 0.081 0.000 1.039 134 S HN 0.715 nan 8.310 nan 0.000 0.548 135 K N 0.056 120.498 120.400 0.069 0.000 2.074 135 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 135 K C -0.017 176.604 176.600 0.036 0.000 1.048 135 K CA 1.940 58.254 56.287 0.046 0.000 0.926 135 K CB -0.173 32.346 32.500 0.033 0.000 0.713 135 K HN 0.688 nan 8.250 nan 0.000 0.444 136 D N 0.352 120.773 120.400 0.035 0.000 2.458 136 D HA 0.054 4.693 4.640 -0.001 0.000 0.258 136 D C -1.423 174.892 176.300 0.025 0.000 1.134 136 D CA -0.285 53.727 54.000 0.022 0.000 0.915 136 D CB 0.840 41.646 40.800 0.010 0.000 1.028 136 D HN -0.132 nan 8.370 nan 0.000 0.508 137 Q N 2.744 122.564 119.800 0.033 0.000 2.571 137 Q HA 0.210 4.549 4.340 -0.001 0.000 0.222 137 Q C 0.629 176.632 176.000 0.004 0.000 1.167 137 Q CA -0.144 55.681 55.803 0.038 0.000 0.966 137 Q CB 0.575 29.352 28.738 0.065 0.000 1.274 137 Q HN 0.251 nan 8.270 nan 0.000 0.552 138 K N 1.218 121.601 120.400 -0.028 0.000 2.439 138 K HA -0.079 4.240 4.320 -0.001 0.000 0.197 138 K C 0.114 176.596 176.600 -0.196 0.000 1.041 138 K CA 1.046 57.273 56.287 -0.101 0.000 0.970 138 K CB 0.412 32.827 32.500 -0.142 0.000 0.773 138 K HN 0.591 nan 8.250 nan 0.000 0.479 139 D N 0.384 120.711 120.400 -0.121 0.000 2.328 139 D HA 0.004 4.643 4.640 -0.001 0.000 0.226 139 D C 0.165 176.388 176.300 -0.128 0.000 1.066 139 D CA 0.207 54.093 54.000 -0.191 0.000 0.861 139 D CB -0.084 40.693 40.800 -0.038 0.000 0.912 139 D HN 0.059 nan 8.370 nan 0.000 0.521 140 L N 0.354 121.572 121.223 -0.009 0.000 2.365 140 L HA 0.462 4.801 4.340 -0.001 0.000 0.273 140 L C -0.382 176.524 176.870 0.060 0.000 1.000 140 L CA -1.083 53.769 54.840 0.020 0.000 0.819 140 L CB 2.513 44.571 42.059 -0.003 0.000 1.284 140 L HN -0.223 nan 8.230 nan 0.000 0.418 141 I N 4.114 124.703 120.570 0.032 0.000 2.301 141 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 141 I C -0.251 175.862 176.117 -0.006 0.000 1.046 141 I CA -0.196 61.106 61.300 0.003 0.000 1.282 141 I CB 0.840 38.794 38.000 -0.076 0.000 1.409 141 I HN 0.320 nan 8.210 nan 0.000 0.484 142 L N 7.415 128.631 121.223 -0.011 0.000 2.305 142 L HA 0.397 4.737 4.340 -0.001 0.000 0.281 142 L C -0.067 176.782 176.870 -0.034 0.000 1.085 142 L CA -0.348 54.475 54.840 -0.030 0.000 0.813 142 L CB 0.514 42.552 42.059 -0.035 0.000 1.157 142 L HN 0.585 nan 8.230 nan 0.000 0.436 143 Q N 1.591 121.366 119.800 -0.042 0.000 2.387 143 Q HA 0.584 4.923 4.340 -0.001 0.000 0.273 143 Q C 0.572 176.538 176.000 -0.058 0.000 1.089 143 Q CA -0.191 55.583 55.803 -0.048 0.000 0.824 143 Q CB 2.437 31.146 28.738 -0.047 0.000 1.367 143 Q HN 0.815 nan 8.270 nan 0.000 0.443 144 G N 2.154 110.920 108.800 -0.057 0.000 2.591 144 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.298 144 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.298 144 G C 0.035 174.903 174.900 -0.052 0.000 1.195 144 G CA 0.513 45.579 45.100 -0.058 0.000 0.989 144 G HN 0.740 nan 8.290 nan 0.000 0.551 145 D N 2.089 122.455 120.400 -0.056 0.000 2.339 145 D HA 0.456 5.096 4.640 -0.001 0.000 0.217 145 D C 1.383 177.649 176.300 -0.056 0.000 1.050 145 D CA 0.832 54.802 54.000 -0.050 0.000 0.856 145 D CB -0.112 40.660 40.800 -0.046 0.000 0.922 145 D HN 0.843 nan 8.370 nan 0.000 0.518 146 A N 1.167 123.946 122.820 -0.068 0.000 2.524 146 A HA 0.375 4.695 4.320 -0.001 0.000 0.250 146 A C 0.834 178.373 177.584 -0.075 0.000 1.078 146 A CA 0.171 52.157 52.037 -0.086 0.000 0.761 146 A CB -0.091 18.849 19.000 -0.100 0.000 1.012 146 A HN 0.160 nan 8.150 nan 0.000 0.500 147 T N -0.236 114.268 114.554 -0.083 0.000 2.916 147 T HA 0.823 5.172 4.350 -0.001 0.000 0.292 147 T C -0.201 174.445 174.700 -0.090 0.000 1.055 147 T CA -0.068 61.993 62.100 -0.064 0.000 1.009 147 T CB 1.666 70.510 68.868 -0.040 0.000 1.118 147 T HN 1.109 nan 8.240 nan 0.000 0.497 148 T N -2.414 112.111 114.554 -0.049 0.000 2.924 148 T HA 0.771 5.120 4.350 -0.001 0.000 0.291 148 T C 1.031 175.756 174.700 0.041 0.000 1.045 148 T CA -0.117 61.971 62.100 -0.021 0.000 1.015 148 T CB 1.247 70.147 68.868 0.055 0.000 1.103 148 T HN 1.956 nan 8.240 nan 0.000 0.496 149 G N 1.144 110.001 108.800 0.095 0.000 2.339 149 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.209 149 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.209 149 G C 0.400 175.345 174.900 0.075 0.000 1.015 149 G CA 0.106 45.262 45.100 0.093 0.000 0.635 149 G HN 1.663 nan 8.290 nan 0.000 0.499 150 T N 0.517 115.102 114.554 0.051 0.000 2.750 150 T HA 0.443 4.793 4.350 -0.001 0.000 0.286 150 T C 0.387 175.124 174.700 0.062 0.000 0.911 150 T CA 0.667 62.794 62.100 0.045 0.000 1.130 150 T CB 0.756 69.640 68.868 0.026 0.000 0.873 150 T HN 0.639 nan 8.240 nan 0.000 0.536 151 D N 2.483 122.923 120.400 0.068 0.000 2.870 151 D HA -0.193 4.446 4.640 -0.001 0.000 0.228 151 D C 1.200 177.567 176.300 0.112 0.000 1.147 151 D CA 1.393 55.440 54.000 0.079 0.000 0.757 151 D CB -1.573 39.270 40.800 0.072 0.000 1.091 151 D HN 1.393 nan 8.370 nan 0.000 0.429 152 G N -0.466 108.412 108.800 0.130 0.000 2.168 152 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.257 152 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.257 152 G C 0.211 175.300 174.900 0.316 0.000 0.997 152 G CA 0.645 45.860 45.100 0.192 0.000 0.708 152 G HN 0.462 nan 8.290 nan 0.000 0.520 153 N N -0.905 117.934 118.700 0.233 0.000 2.432 153 N HA 0.662 5.402 4.740 -0.001 0.000 0.292 153 N C -0.516 174.936 175.510 -0.097 0.000 1.193 153 N CA -0.822 52.339 53.050 0.184 0.000 0.878 153 N CB 1.627 40.171 38.487 0.096 0.000 1.252 153 N HN 0.267 nan 8.380 nan 0.000 0.520 154 L N 1.195 122.094 121.223 -0.541 0.000 2.265 154 L HA 0.346 4.685 4.340 -0.001 0.000 0.289 154 L C -0.403 176.276 176.870 -0.318 0.000 1.033 154 L CA -0.198 54.237 54.840 -0.675 0.000 0.814 154 L CB 0.330 41.592 42.059 -1.327 0.000 1.203 154 L HN 0.287 nan 8.230 nan 0.000 0.423 155 E N 6.063 126.150 120.200 -0.188 0.000 2.089 155 E HA 0.141 4.490 4.350 -0.001 0.000 0.284 155 E C 0.723 177.248 176.600 -0.124 0.000 1.023 155 E CA -0.110 56.224 56.400 -0.111 0.000 0.819 155 E CB 1.639 31.304 29.700 -0.057 0.000 1.076 155 E HN 0.783 nan 8.360 nan 0.000 0.396 156 L N 1.616 122.767 121.223 -0.119 0.000 2.131 156 L HA -0.064 4.276 4.340 -0.001 0.000 0.206 156 L C 1.314 178.133 176.870 -0.086 0.000 1.087 156 L CA 1.063 55.828 54.840 -0.126 0.000 0.767 156 L CB -0.029 41.944 42.059 -0.142 0.000 0.917 156 L HN 0.452 nan 8.230 nan 0.000 0.441 157 T N -3.227 111.292 114.554 -0.058 0.000 2.930 157 T HA 0.407 4.756 4.350 -0.001 0.000 0.290 157 T C 0.080 174.762 174.700 -0.029 0.000 1.052 157 T CA -1.023 61.052 62.100 -0.041 0.000 1.017 157 T CB 1.817 70.668 68.868 -0.028 0.000 1.137 157 T HN -0.126 nan 8.240 nan 0.000 0.511 158 R N 0.700 121.185 120.500 -0.025 0.000 2.570 158 R HA 0.441 4.781 4.340 -0.001 0.000 0.277 158 R C -0.741 175.554 176.300 -0.008 0.000 1.039 158 R CA -0.101 55.987 56.100 -0.019 0.000 1.065 158 R CB 0.494 30.783 30.300 -0.019 0.000 0.964 158 R HN 0.546 nan 8.270 nan 0.000 0.428 159 V N 2.043 121.954 119.914 -0.005 0.000 2.735 159 V HA 0.201 4.320 4.120 -0.001 0.000 0.310 159 V C 0.438 176.534 176.094 0.003 0.000 1.061 159 V CA -0.814 61.489 62.300 0.005 0.000 0.913 159 V CB 2.123 33.952 31.823 0.010 0.000 1.005 159 V HN 0.968 nan 8.190 nan 0.000 0.428 160 S N 2.318 118.021 115.700 0.006 0.000 2.608 160 S HA 0.130 4.599 4.470 -0.001 0.000 0.261 160 S C 1.547 176.151 174.600 0.008 0.000 1.314 160 S CA 0.215 58.418 58.200 0.005 0.000 0.992 160 S CB 1.116 64.320 63.200 0.006 0.000 0.935 160 S HN 1.166 nan 8.310 nan 0.000 0.564 161 S N 1.276 116.980 115.700 0.007 0.000 2.402 161 S HA -0.249 4.220 4.470 -0.001 0.000 0.233 161 S C 1.349 175.956 174.600 0.012 0.000 1.030 161 S CA 1.386 59.592 58.200 0.009 0.000 1.003 161 S CB -1.123 62.081 63.200 0.008 0.000 0.813 161 S HN 0.970 nan 8.310 nan 0.000 0.477 162 N N 1.508 120.215 118.700 0.012 0.000 2.362 162 N HA 0.226 4.966 4.740 -0.001 0.000 0.204 162 N C 1.061 176.582 175.510 0.018 0.000 1.166 162 N CA 0.573 53.631 53.050 0.015 0.000 0.831 162 N CB -0.465 38.030 38.487 0.013 0.000 1.008 162 N HN 0.647 nan 8.380 nan 0.000 0.472 163 G N -1.147 107.665 108.800 0.019 0.000 2.159 163 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.256 163 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.256 163 G C -0.155 174.760 174.900 0.025 0.000 0.977 163 G CA 0.314 45.428 45.100 0.024 0.000 0.652 163 G HN 0.617 nan 8.290 nan 0.000 0.531 164 S N 2.504 118.217 115.700 0.021 0.000 2.465 164 S HA 0.581 5.050 4.470 -0.001 0.000 0.279 164 S C -1.608 173.005 174.600 0.022 0.000 1.201 164 S CA -0.976 57.237 58.200 0.022 0.000 1.053 164 S CB 1.211 64.422 63.200 0.018 0.000 0.953 164 S HN 0.317 nan 8.310 nan 0.000 0.488 165 P HA 0.168 nan 4.420 nan 0.000 0.275 165 P C -1.065 176.245 177.300 0.017 0.000 1.228 165 P CA -0.445 62.671 63.100 0.026 0.000 0.786 165 P CB 0.579 32.304 31.700 0.041 0.000 0.927 166 Q N 0.812 120.616 119.800 0.007 0.000 2.266 166 Q HA 0.520 4.859 4.340 -0.001 0.000 0.261 166 Q C 0.703 176.696 176.000 -0.010 0.000 0.985 166 Q CA -0.565 55.236 55.803 -0.004 0.000 0.873 166 Q CB 1.723 30.455 28.738 -0.011 0.000 1.306 166 Q HN 0.547 nan 8.270 nan 0.000 0.447 167 G N 0.065 108.851 108.800 -0.023 0.000 2.621 167 G HA2 0.291 4.250 3.960 -0.001 0.000 0.271 167 G HA3 0.291 4.250 3.960 -0.001 0.000 0.271 167 G C -0.298 174.575 174.900 -0.044 0.000 1.236 167 G CA -0.365 44.711 45.100 -0.039 0.000 0.958 167 G HN 0.664 nan 8.290 nan 0.000 0.512 168 S N -1.688 113.979 115.700 -0.055 0.000 3.559 168 S HA -0.169 4.300 4.470 -0.001 0.000 0.369 168 S C 0.377 174.950 174.600 -0.044 0.000 0.987 168 S CA 0.969 59.138 58.200 -0.053 0.000 1.187 168 S CB -1.501 61.665 63.200 -0.055 0.000 0.914 168 S HN 1.117 nan 8.310 nan 0.000 0.480 169 S N 0.240 115.916 115.700 -0.040 0.000 2.503 169 S HA 0.806 5.276 4.470 -0.001 0.000 0.301 169 S C -0.321 174.252 174.600 -0.046 0.000 1.087 169 S CA -0.286 57.891 58.200 -0.039 0.000 1.042 169 S CB 1.404 64.585 63.200 -0.031 0.000 1.043 169 S HN 0.799 nan 8.310 nan 0.000 0.489 170 V N 1.231 121.112 119.914 -0.055 0.000 2.841 170 V HA 1.016 5.135 4.120 -0.001 0.000 0.310 170 V C 0.238 176.287 176.094 -0.076 0.000 1.090 170 V CA -0.517 61.742 62.300 -0.069 0.000 0.930 170 V CB 1.196 32.969 31.823 -0.083 0.000 1.014 170 V HN 1.139 nan 8.190 nan 0.000 0.425 171 G N 2.463 111.210 108.800 -0.088 0.000 2.673 171 G HA2 0.805 4.765 3.960 -0.001 0.000 0.292 171 G HA3 0.805 4.765 3.960 -0.001 0.000 0.292 171 G C -1.573 173.266 174.900 -0.101 0.000 1.450 171 G CA -1.015 44.031 45.100 -0.090 0.000 0.837 171 G HN 0.786 nan 8.290 nan 0.000 0.505 172 R N -0.839 119.610 120.500 -0.084 0.000 2.739 172 R HA 0.813 5.153 4.340 -0.001 0.000 0.271 172 R C -1.041 175.224 176.300 -0.058 0.000 1.010 172 R CA -0.873 55.195 56.100 -0.052 0.000 0.897 172 R CB 2.522 32.838 30.300 0.027 0.000 1.236 172 R HN 0.932 nan 8.270 nan 0.000 0.466 173 A N 1.887 124.659 122.820 -0.081 0.000 2.359 173 A HA 0.695 5.014 4.320 -0.001 0.000 0.303 173 A C -1.507 176.072 177.584 -0.009 0.000 1.066 173 A CA -0.572 51.432 52.037 -0.055 0.000 0.730 173 A CB 0.915 19.854 19.000 -0.101 0.000 1.211 173 A HN 0.393 nan 8.150 nan 0.000 0.439 174 L N 2.012 123.274 121.223 0.065 0.000 2.346 174 L HA 0.545 4.884 4.340 -0.001 0.000 0.276 174 L C -0.175 176.798 176.870 0.173 0.000 1.006 174 L CA -0.359 54.532 54.840 0.085 0.000 0.817 174 L CB 1.464 43.518 42.059 -0.007 0.000 1.272 174 L HN 0.716 nan 8.230 nan 0.000 0.421 175 F N 1.292 121.285 119.950 0.070 0.000 2.563 175 F HA -0.016 4.511 4.527 -0.001 0.000 0.363 175 F C 1.058 176.833 175.800 -0.043 0.000 1.123 175 F CA 0.250 58.153 58.000 -0.161 0.000 1.307 175 F CB 0.473 39.124 39.000 -0.582 0.000 1.115 175 F HN 0.518 nan 8.300 nan 0.000 0.592 176 Y N 4.366 124.069 120.300 -0.995 0.000 2.181 176 Y HA 0.081 4.631 4.550 -0.001 0.000 0.288 176 Y C 1.166 176.803 175.900 -0.437 0.000 1.146 176 Y CA 1.237 58.968 58.100 -0.615 0.000 1.164 176 Y CB -0.475 37.626 38.460 -0.599 0.000 0.982 176 Y HN 0.573 nan 8.280 nan 0.000 0.515 177 A N 1.363 123.971 122.820 -0.353 0.000 2.363 177 A HA 0.380 4.699 4.320 -0.001 0.000 0.270 177 A C -2.435 175.262 177.584 0.189 0.000 1.121 177 A CA -1.531 50.547 52.037 0.067 0.000 0.800 177 A CB -0.380 18.807 19.000 0.312 0.000 1.052 177 A HN 0.157 nan 8.150 nan 0.000 0.493 178 P HA 0.217 nan 4.420 nan 0.000 0.267 178 P C -0.734 176.860 177.300 0.490 0.000 1.200 178 P CA 0.056 63.314 63.100 0.263 0.000 0.772 178 P CB 0.547 32.345 31.700 0.162 0.000 0.855 179 V N 2.530 122.704 119.914 0.433 0.000 2.495 179 V HA 0.213 4.333 4.120 -0.001 0.000 0.298 179 V C 0.010 176.147 176.094 0.071 0.000 1.031 179 V CA -0.504 61.984 62.300 0.312 0.000 0.871 179 V CB 1.191 33.150 31.823 0.227 0.000 0.988 179 V HN 0.564 nan 8.190 nan 0.000 0.432 180 H N 3.541 122.356 119.070 -0.425 0.000 2.761 180 H HA 0.336 4.891 4.556 -0.001 0.000 0.284 180 H C 0.460 175.542 175.328 -0.410 0.000 1.105 180 H CA -0.449 54.991 56.048 -1.013 0.000 1.352 180 H CB 1.185 30.175 29.762 -1.285 0.000 1.423 180 H HN 0.641 nan 8.280 nan 0.000 0.464 181 I N 6.130 126.610 120.570 -0.150 0.000 3.708 181 I HA 0.075 4.245 4.170 -0.001 0.000 0.302 181 I C -0.440 175.780 176.117 0.172 0.000 1.255 181 I CA 0.125 61.468 61.300 0.071 0.000 1.362 181 I CB 0.330 38.418 38.000 0.147 0.000 1.100 181 I HN 0.549 nan 8.210 nan 0.000 0.434 182 W N -0.370 120.863 121.300 -0.112 0.000 3.066 182 W HA 0.641 5.300 4.660 -0.001 0.000 0.330 182 W C -1.165 175.224 176.519 -0.216 0.000 1.253 182 W CA -0.784 56.488 57.345 -0.122 0.000 1.187 182 W CB 0.821 30.284 29.460 0.006 0.000 1.434 182 W HN -0.171 nan 8.180 nan 0.000 0.572 183 E N -0.011 120.294 120.200 0.175 0.000 2.429 183 E HA 0.403 4.752 4.350 -0.001 0.000 0.276 183 E C 0.366 177.194 176.600 0.380 0.000 0.953 183 E CA -0.522 55.924 56.400 0.075 0.000 0.787 183 E CB 2.533 32.156 29.700 -0.128 0.000 1.307 183 E HN 0.298 nan 8.360 nan 0.000 0.458 184 S N 0.161 116.042 115.700 0.302 0.000 2.377 184 S HA -0.189 4.281 4.470 -0.001 0.000 0.224 184 S C 1.233 175.931 174.600 0.164 0.000 1.042 184 S CA 1.812 60.170 58.200 0.263 0.000 1.086 184 S CB -0.368 62.943 63.200 0.184 0.000 0.995 184 S HN 0.615 nan 8.310 nan 0.000 0.428 185 S N 1.017 116.785 115.700 0.113 0.000 2.596 185 S HA 0.658 5.128 4.470 -0.001 0.000 0.248 185 S C -0.073 174.557 174.600 0.050 0.000 1.162 185 S CA -0.474 57.769 58.200 0.071 0.000 1.185 185 S CB 0.034 63.269 63.200 0.059 0.000 0.833 185 S HN 0.476 nan 8.310 nan 0.000 0.472 186 A N 0.865 123.721 122.820 0.060 0.000 2.320 186 A HA 0.614 4.934 4.320 -0.001 0.000 0.287 186 A C 1.074 178.673 177.584 0.024 0.000 1.181 186 A CA -0.657 51.401 52.037 0.035 0.000 0.831 186 A CB 0.456 19.490 19.000 0.057 0.000 1.102 186 A HN 0.353 nan 8.150 nan 0.000 0.513 187 V N 2.893 122.811 119.914 0.005 0.000 2.273 187 V HA -0.062 4.058 4.120 -0.001 0.000 0.242 187 V C 0.633 176.718 176.094 -0.014 0.000 1.035 187 V CA 1.712 64.007 62.300 -0.008 0.000 1.013 187 V CB -0.239 31.574 31.823 -0.018 0.000 0.652 187 V HN 0.647 nan 8.190 nan 0.000 0.452 188 V N -0.155 119.750 119.914 -0.014 0.000 2.525 188 V HA 0.826 4.945 4.120 -0.001 0.000 0.299 188 V C -0.275 175.824 176.094 0.009 0.000 1.034 188 V CA -0.705 61.584 62.300 -0.019 0.000 0.863 188 V CB 1.079 32.878 31.823 -0.040 0.000 0.999 188 V HN 0.272 nan 8.190 nan 0.000 0.423 189 A N 3.685 126.536 122.820 0.052 0.000 2.312 189 A HA 0.995 5.314 4.320 -0.001 0.000 0.326 189 A C 0.112 177.767 177.584 0.119 0.000 1.172 189 A CA -0.024 52.085 52.037 0.121 0.000 0.821 189 A CB 1.364 20.499 19.000 0.225 0.000 1.166 189 A HN 1.675 nan 8.150 nan 0.000 0.493 190 S N 0.729 116.523 115.700 0.157 0.000 2.580 190 S HA 0.741 5.210 4.470 -0.001 0.000 0.281 190 S C -0.949 173.744 174.600 0.156 0.000 1.129 190 S CA -0.555 57.693 58.200 0.079 0.000 0.862 190 S CB 0.481 63.631 63.200 -0.083 0.000 1.090 190 S HN 1.964 nan 8.310 nan 0.000 0.451 191 F N 0.031 120.021 119.950 0.066 0.000 2.668 191 F HA 0.898 5.425 4.527 -0.001 0.000 0.309 191 F C -1.633 174.106 175.800 -0.102 0.000 1.117 191 F CA -0.672 57.272 58.000 -0.093 0.000 0.951 191 F CB 1.354 40.366 39.000 0.020 0.000 1.323 191 F HN 0.808 nan 8.300 nan 0.000 0.451 192 D N 1.339 121.707 120.400 -0.053 0.000 2.602 192 D HA 0.667 5.306 4.640 -0.001 0.000 0.236 192 D C -1.812 174.445 176.300 -0.071 0.000 1.209 192 D CA -0.679 53.310 54.000 -0.017 0.000 0.831 192 D CB 2.083 42.830 40.800 -0.089 0.000 1.478 192 D HN 1.063 nan 8.370 nan 0.000 0.438 193 A N 0.469 123.288 122.820 -0.002 0.000 2.498 193 A HA 0.762 5.081 4.320 -0.001 0.000 0.298 193 A C -0.916 176.696 177.584 0.047 0.000 1.075 193 A CA -0.581 51.454 52.037 -0.003 0.000 0.714 193 A CB 2.118 20.945 19.000 -0.289 0.000 1.299 193 A HN 0.482 nan 8.150 nan 0.000 0.407 194 T N 1.412 116.063 114.554 0.162 0.000 2.916 194 T HA 0.708 5.057 4.350 -0.001 0.000 0.298 194 T C -1.090 173.842 174.700 0.387 0.000 1.031 194 T CA -0.148 62.007 62.100 0.090 0.000 0.993 194 T CB 0.856 69.749 68.868 0.041 0.000 1.045 194 T HN 1.000 nan 8.240 nan 0.000 0.454 195 F N -0.528 119.495 119.950 0.122 0.000 2.613 195 F HA 0.825 5.351 4.527 -0.001 0.000 0.310 195 F C -0.306 175.603 175.800 0.183 0.000 1.085 195 F CA -1.129 57.019 58.000 0.246 0.000 0.945 195 F CB 1.304 40.449 39.000 0.242 0.000 1.298 195 F HN 0.527 nan 8.300 nan 0.000 0.455 196 T N 0.976 115.747 114.554 0.362 0.000 2.807 196 T HA 0.797 5.147 4.350 -0.001 0.000 0.279 196 T C -1.081 173.808 174.700 0.315 0.000 0.993 196 T CA -0.534 61.654 62.100 0.147 0.000 0.970 196 T CB 1.083 69.965 68.868 0.024 0.000 0.950 196 T HN 0.902 nan 8.240 nan 0.000 0.441 197 F N 2.023 122.084 119.950 0.185 0.000 2.588 197 F HA 0.866 5.392 4.527 -0.001 0.000 0.314 197 F C -1.589 174.333 175.800 0.203 0.000 1.069 197 F CA -1.883 56.256 58.000 0.232 0.000 0.931 197 F CB 1.532 40.717 39.000 0.307 0.000 1.260 197 F HN 0.587 nan 8.300 nan 0.000 0.465 198 L N 3.929 125.355 121.223 0.338 0.000 2.372 198 L HA 0.617 4.956 4.340 -0.001 0.000 0.273 198 L C -1.602 175.472 176.870 0.341 0.000 0.989 198 L CA -0.721 54.278 54.840 0.266 0.000 0.841 198 L CB 1.130 43.281 42.059 0.154 0.000 1.225 198 L HN 0.707 nan 8.230 nan 0.000 0.414 199 I N 5.062 125.891 120.570 0.432 0.000 2.328 199 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 199 I C -0.251 175.994 176.117 0.213 0.000 1.012 199 I CA -0.421 61.079 61.300 0.333 0.000 1.195 199 I CB 1.181 39.429 38.000 0.413 0.000 1.350 199 I HN 0.571 nan 8.210 nan 0.000 0.464 200 K N 4.466 124.953 120.400 0.145 0.000 2.397 200 K HA 0.624 4.944 4.320 -0.001 0.000 0.253 200 K C -1.129 175.516 176.600 0.076 0.000 0.932 200 K CA -0.412 55.929 56.287 0.091 0.000 0.795 200 K CB 1.973 34.519 32.500 0.075 0.000 1.159 200 K HN 0.515 nan 8.250 nan 0.000 0.424 201 S N 3.305 119.037 115.700 0.054 0.000 2.547 201 S HA 0.499 4.969 4.470 -0.001 0.000 0.281 201 S C -2.222 172.402 174.600 0.040 0.000 1.118 201 S CA -1.438 56.796 58.200 0.057 0.000 0.947 201 S CB 1.414 64.656 63.200 0.069 0.000 1.053 201 S HN 0.618 nan 8.310 nan 0.000 0.482 202 P HA 0.259 nan 4.420 nan 0.000 0.255 202 P C -0.416 176.918 177.300 0.057 0.000 1.248 202 P CA 0.038 63.163 63.100 0.042 0.000 0.807 202 P CB 0.017 31.742 31.700 0.040 0.000 1.150 203 D N 0.223 120.676 120.400 0.088 0.000 2.398 203 D HA 0.032 4.671 4.640 -0.001 0.000 0.247 203 D C 1.632 177.988 176.300 0.094 0.000 1.227 203 D CA 0.067 54.152 54.000 0.142 0.000 0.980 203 D CB 0.653 41.615 40.800 0.271 0.000 1.106 203 D HN -0.045 nan 8.370 nan 0.000 0.493 204 S N -0.522 115.244 115.700 0.111 0.000 2.419 204 S HA -0.178 4.291 4.470 -0.001 0.000 0.235 204 S C 0.748 175.342 174.600 -0.010 0.000 1.019 204 S CA 1.085 59.307 58.200 0.038 0.000 0.982 204 S CB -0.155 63.077 63.200 0.052 0.000 0.789 204 S HN 0.600 nan 8.310 nan 0.000 0.490 205 H N 0.824 119.801 119.070 -0.154 0.000 3.026 205 H HA 0.438 4.993 4.556 -0.001 0.000 0.352 205 H C -3.363 171.954 175.328 -0.019 0.000 1.090 205 H CA -1.779 54.184 56.048 -0.141 0.000 1.268 205 H CB 2.034 31.655 29.762 -0.235 0.000 1.816 205 H HN 0.012 nan 8.280 nan 0.000 0.518 206 P HA 0.422 nan 4.420 nan 0.000 0.272 206 P C -1.245 176.297 177.300 0.404 0.000 1.230 206 P CA -0.134 63.090 63.100 0.207 0.000 0.788 206 P CB 0.964 32.714 31.700 0.084 0.000 0.949 207 A N 0.984 123.972 122.820 0.280 0.000 2.608 207 A HA 0.405 4.724 4.320 -0.001 0.000 0.292 207 A C -0.291 177.377 177.584 0.140 0.000 1.066 207 A CA -0.408 51.773 52.037 0.240 0.000 0.676 207 A CB 0.708 19.774 19.000 0.110 0.000 1.277 207 A HN 0.462 nan 8.150 nan 0.000 0.413 208 D N -0.273 120.191 120.400 0.106 0.000 2.454 208 D HA 0.406 5.046 4.640 -0.001 0.000 0.219 208 D C 0.747 177.130 176.300 0.138 0.000 1.081 208 D CA 1.501 55.577 54.000 0.127 0.000 0.867 208 D CB 1.412 42.250 40.800 0.064 0.000 1.054 208 D HN 1.267 nan 8.370 nan 0.000 0.500 209 G N 0.547 109.412 108.800 0.109 0.000 2.368 209 G HA2 0.223 4.183 3.960 -0.001 0.000 0.302 209 G HA3 0.223 4.183 3.960 -0.001 0.000 0.302 209 G C -1.838 173.082 174.900 0.034 0.000 1.329 209 G CA -0.890 44.270 45.100 0.100 0.000 0.935 209 G HN 0.012 nan 8.290 nan 0.000 0.590 210 I N 0.317 120.884 120.570 -0.006 0.000 2.647 210 I HA 0.721 4.890 4.170 -0.001 0.000 0.295 210 I C 0.245 176.333 176.117 -0.048 0.000 1.078 210 I CA -1.013 60.248 61.300 -0.066 0.000 1.048 210 I CB 2.216 40.165 38.000 -0.086 0.000 1.239 210 I HN 1.013 nan 8.210 nan 0.000 0.421 211 A N 4.789 127.563 122.820 -0.076 0.000 2.414 211 A HA 0.706 5.025 4.320 -0.001 0.000 0.306 211 A C -1.366 176.216 177.584 -0.004 0.000 1.054 211 A CA -0.417 51.633 52.037 0.021 0.000 0.724 211 A CB 1.356 20.374 19.000 0.030 0.000 1.267 211 A HN 0.574 nan 8.150 nan 0.000 0.418 212 F N 3.481 123.438 119.950 0.011 0.000 2.404 212 F HA 0.722 5.249 4.527 -0.001 0.000 0.345 212 F C -0.744 175.143 175.800 0.145 0.000 1.110 212 F CA -1.219 56.766 58.000 -0.025 0.000 1.130 212 F CB 0.543 39.672 39.000 0.214 0.000 1.129 212 F HN 0.573 nan 8.300 nan 0.000 0.500 213 F N 4.882 124.245 119.950 -0.978 0.000 2.650 213 F HA 0.834 5.361 4.527 -0.001 0.000 0.320 213 F C -1.899 173.394 175.800 -0.845 0.000 1.091 213 F CA -1.793 55.772 58.000 -0.726 0.000 0.962 213 F CB 1.196 39.951 39.000 -0.408 0.000 1.363 213 F HN 0.269 nan 8.300 nan 0.000 0.482 214 I N 2.194 122.596 120.570 -0.279 0.000 2.499 214 I HA 0.565 4.734 4.170 -0.001 0.000 0.288 214 I C -0.793 175.352 176.117 0.048 0.000 1.048 214 I CA -0.523 60.630 61.300 -0.245 0.000 1.062 214 I CB 2.210 40.095 38.000 -0.191 0.000 1.238 214 I HN 0.888 nan 8.210 nan 0.000 0.426 215 S N 3.979 119.722 115.700 0.071 0.000 2.704 215 S HA 0.528 4.997 4.470 -0.001 0.000 0.296 215 S C -0.720 173.923 174.600 0.071 0.000 1.138 215 S CA -1.124 57.145 58.200 0.116 0.000 0.875 215 S CB 1.493 64.817 63.200 0.207 0.000 1.151 215 S HN 0.650 nan 8.310 nan 0.000 0.500 216 N N 0.424 119.162 118.700 0.063 0.000 2.345 216 N HA -0.011 4.729 4.740 -0.001 0.000 0.243 216 N C 0.968 176.499 175.510 0.036 0.000 1.246 216 N CA -0.175 52.907 53.050 0.053 0.000 0.863 216 N CB 0.271 38.782 38.487 0.039 0.000 1.096 216 N HN 0.698 nan 8.380 nan 0.000 0.446 217 I N 0.133 120.720 120.570 0.027 0.000 2.208 217 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 217 I C 1.446 177.541 176.117 -0.037 0.000 1.097 217 I CA 1.628 62.925 61.300 -0.004 0.000 1.363 217 I CB -0.339 37.650 38.000 -0.018 0.000 1.051 217 I HN 0.628 nan 8.210 nan 0.000 0.413 218 D N -0.037 120.342 120.400 -0.036 0.000 2.319 218 D HA -0.024 4.615 4.640 -0.001 0.000 0.230 218 D C 0.828 177.104 176.300 -0.040 0.000 1.094 218 D CA 0.035 54.004 54.000 -0.050 0.000 0.856 218 D CB -0.309 40.461 40.800 -0.049 0.000 0.915 218 D HN 0.029 nan 8.370 nan 0.000 0.517 219 S N 0.276 115.962 115.700 -0.022 0.000 2.558 219 S HA 0.235 4.705 4.470 -0.001 0.000 0.293 219 S C 0.200 174.772 174.600 -0.046 0.000 1.292 219 S CA -0.195 57.988 58.200 -0.028 0.000 1.063 219 S CB 0.138 63.348 63.200 0.016 0.000 0.831 219 S HN 0.472 nan 8.310 nan 0.000 0.499 220 S N 4.353 120.006 115.700 -0.079 0.000 2.697 220 S HA 0.584 5.054 4.470 -0.001 0.000 0.289 220 S C -0.431 174.089 174.600 -0.133 0.000 1.149 220 S CA -1.064 57.084 58.200 -0.088 0.000 0.850 220 S CB 0.571 63.729 63.200 -0.070 0.000 1.151 220 S HN 0.660 nan 8.310 nan 0.000 0.491 221 I N 2.434 122.926 120.570 -0.130 0.000 2.581 221 I HA 0.184 4.353 4.170 -0.001 0.000 0.285 221 I C -2.218 173.820 176.117 -0.133 0.000 1.129 221 I CA -1.526 59.678 61.300 -0.160 0.000 1.397 221 I CB 0.068 37.989 38.000 -0.131 0.000 1.399 221 I HN 0.424 nan 8.210 nan 0.000 0.537 222 P HA 0.022 nan 4.420 nan 0.000 0.265 222 P C -0.587 176.667 177.300 -0.077 0.000 1.193 222 P CA 0.008 63.047 63.100 -0.102 0.000 0.765 222 P CB 0.437 32.075 31.700 -0.102 0.000 0.823 223 S N 1.978 117.645 115.700 -0.056 0.000 2.549 223 S HA 0.352 4.822 4.470 -0.001 0.000 0.286 223 S C 1.516 176.091 174.600 -0.040 0.000 1.314 223 S CA 0.776 58.948 58.200 -0.047 0.000 1.062 223 S CB -0.124 63.054 63.200 -0.037 0.000 0.865 223 S HN 0.923 nan 8.310 nan 0.000 0.498 224 G N 1.786 110.562 108.800 -0.041 0.000 2.159 224 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.256 224 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.256 224 G C 0.499 175.378 174.900 -0.035 0.000 0.977 224 G CA 0.289 45.368 45.100 -0.035 0.000 0.652 224 G HN 1.174 nan 8.290 nan 0.000 0.531 225 S N 0.359 116.029 115.700 -0.048 0.000 2.677 225 S HA 0.460 4.930 4.470 -0.001 0.000 0.246 225 S C 1.135 175.703 174.600 -0.054 0.000 1.005 225 S CA 0.809 58.980 58.200 -0.049 0.000 1.062 225 S CB -0.162 62.990 63.200 -0.080 0.000 0.778 225 S HN 1.355 nan 8.310 nan 0.000 0.461 226 T N -1.619 112.906 114.554 -0.048 0.000 2.753 226 T HA 0.633 4.983 4.350 -0.001 0.000 0.309 226 T C 1.387 176.066 174.700 -0.035 0.000 1.043 226 T CA 0.016 62.088 62.100 -0.047 0.000 0.964 226 T CB -0.400 68.439 68.868 -0.048 0.000 1.206 226 T HN 1.205 nan 8.240 nan 0.000 0.528 227 G N 1.640 110.418 108.800 -0.037 0.000 2.614 227 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.303 227 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.303 227 G C 0.829 175.728 174.900 -0.002 0.000 1.270 227 G CA 1.080 46.159 45.100 -0.036 0.000 0.988 227 G HN 1.233 nan 8.290 nan 0.000 0.551 228 R N 0.427 120.935 120.500 0.013 0.000 2.285 228 R HA 0.254 4.593 4.340 -0.001 0.000 0.213 228 R C 2.439 178.783 176.300 0.072 0.000 1.068 228 R CA 1.685 57.822 56.100 0.061 0.000 1.004 228 R CB -0.334 30.007 30.300 0.069 0.000 0.873 228 R HN 0.466 nan 8.270 nan 0.000 0.467 229 L N 0.544 121.799 121.223 0.052 0.000 2.446 229 L HA 0.171 4.511 4.340 -0.001 0.000 0.219 229 L C 0.843 177.754 176.870 0.067 0.000 1.116 229 L CA 0.259 55.151 54.840 0.087 0.000 0.844 229 L CB -0.087 42.009 42.059 0.061 0.000 0.970 229 L HN 0.245 nan 8.230 nan 0.000 0.457 230 L N -0.043 121.184 121.223 0.007 0.000 4.613 230 L HA -0.245 4.094 4.340 -0.001 0.000 0.409 230 L C 1.019 177.811 176.870 -0.130 0.000 1.100 230 L CA 0.155 54.977 54.840 -0.031 0.000 1.029 230 L CB -2.158 39.913 42.059 0.019 0.000 2.137 230 L HN 0.500 nan 8.230 nan 0.000 0.713 231 G N -0.869 107.839 108.800 -0.153 0.000 2.159 231 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.256 231 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.256 231 G C 0.551 175.208 174.900 -0.405 0.000 0.977 231 G CA 0.485 45.441 45.100 -0.239 0.000 0.652 231 G HN 0.387 nan 8.290 nan 0.000 0.531 232 L N -2.232 118.727 121.223 -0.440 0.000 2.653 232 L HA 0.505 4.845 4.340 -0.001 0.000 0.230 232 L C 0.324 176.591 176.870 -1.004 0.000 1.055 232 L CA 0.239 54.570 54.840 -0.849 0.000 0.880 232 L CB 0.373 41.847 42.059 -0.974 0.000 1.195 232 L HN 0.112 nan 8.230 nan 0.000 0.492 233 F N -0.161 119.705 119.950 -0.139 0.000 2.565 233 F HA 0.394 4.921 4.527 -0.001 0.000 0.313 233 F C -1.716 174.038 175.800 -0.077 0.000 1.091 233 F CA -2.040 55.903 58.000 -0.094 0.000 0.915 233 F CB 0.917 39.877 39.000 -0.068 0.000 1.208 233 F HN -0.293 nan 8.300 nan 0.000 0.453 234 P HA -0.033 nan 4.420 nan 0.000 0.223 234 P C -0.622 176.707 177.300 0.049 0.000 1.151 234 P CA 1.275 64.401 63.100 0.043 0.000 0.787 234 P CB 0.255 31.971 31.700 0.028 0.000 0.788 235 D N -2.409 118.037 120.400 0.076 0.000 2.768 235 D HA 0.430 5.069 4.640 -0.001 0.000 0.327 235 D C -0.538 175.772 176.300 0.017 0.000 1.302 235 D CA -0.887 53.134 54.000 0.035 0.000 0.897 235 D CB -0.085 40.723 40.800 0.013 0.000 1.420 235 D HN -0.173 nan 8.370 nan 0.000 0.494 236 A N -0.274 122.532 122.820 -0.023 0.000 2.500 236 A HA 0.275 4.595 4.320 -0.001 0.000 0.267 236 A C 0.231 177.758 177.584 -0.095 0.000 1.290 236 A CA -0.420 51.577 52.037 -0.067 0.000 0.928 236 A CB -0.899 18.079 19.000 -0.037 0.000 1.066 236 A HN 0.386 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.651 118.700 -0.082 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 237 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667