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 3d31_1_D DATA FIRST_RESID 13 DATA SEQUENCE PLTFVFSFLL LVLFLFIFLT LSNMIFEQIT EDFSGLVKAA GNRSVISSIF DATA SEQUENCE LSLYAGFLAT LLALLLGAPT GYILARFDFP GKRLVESIID VPVVVPHTVA DATA SEQUENCE GIALLTVFGS RGLIGEPLES YIQFRDALPG IVVAMLFVSM PYLANSAREG DATA SEQUENCE FKSVDPRLEN AARSLGAPLW KAFFFVTLPL SARYLLIGSV MTWARAISEF DATA SEQUENCE GAVVILAYYP MVGPTLIYDR FISYGLSASR PIAVLLILVT LSIFLVIR 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.304 177.300 0.007 0.000 1.155 13 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 13 P CB 0.000 31.675 31.700 -0.041 0.000 0.726 14 L N 0.984 122.145 121.223 -0.102 0.000 2.046 14 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 14 L C 2.233 178.921 176.870 -0.303 0.000 1.077 14 L CA 3.167 57.835 54.840 -0.286 0.000 0.747 14 L CB -1.253 40.531 42.059 -0.459 0.000 0.896 14 L HN 0.389 nan 8.230 nan 0.000 0.432 15 T N -0.413 114.051 114.554 -0.150 0.000 2.699 15 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 15 T C 1.597 176.386 174.700 0.147 0.000 1.036 15 T CA 1.944 64.034 62.100 -0.017 0.000 1.147 15 T CB -0.571 68.315 68.868 0.030 0.000 0.862 15 T HN 0.304 nan 8.240 nan 0.000 0.446 16 F N 2.052 121.999 119.950 -0.005 0.000 2.014 16 F HA -0.150 4.377 4.527 -0.000 0.000 0.295 16 F C 2.417 178.304 175.800 0.145 0.000 1.145 16 F CA 0.688 58.719 58.000 0.051 0.000 1.178 16 F CB -1.048 37.957 39.000 0.008 0.000 0.972 16 F HN -0.073 nan 8.300 nan 0.000 0.476 17 V N 0.367 120.378 119.914 0.160 0.000 2.233 17 V HA -0.397 3.723 4.120 -0.000 0.000 0.252 17 V C 2.420 178.691 176.094 0.295 0.000 1.063 17 V CA 2.273 64.684 62.300 0.185 0.000 1.032 17 V CB -1.269 30.711 31.823 0.261 0.000 0.645 17 V HN 0.252 nan 8.190 nan 0.000 0.446 18 F N 1.071 121.039 119.950 0.029 0.000 2.087 18 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 18 F C 2.787 178.582 175.800 -0.008 0.000 1.100 18 F CA 1.742 59.748 58.000 0.010 0.000 1.226 18 F CB -1.396 37.616 39.000 0.021 0.000 0.983 18 F HN 0.084 nan 8.300 nan 0.000 0.479 19 S N -0.379 115.444 115.700 0.207 0.000 2.399 19 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 19 S C 1.869 176.497 174.600 0.046 0.000 1.022 19 S CA 0.874 59.130 58.200 0.094 0.000 0.983 19 S CB -0.624 62.631 63.200 0.092 0.000 0.803 19 S HN 0.329 nan 8.310 nan 0.000 0.480 20 F N 2.538 122.372 119.950 -0.193 0.000 2.084 20 F HA 0.016 4.543 4.527 -0.000 0.000 0.296 20 F C 1.761 177.498 175.800 -0.104 0.000 1.111 20 F CA 1.041 58.909 58.000 -0.219 0.000 1.224 20 F CB -0.839 37.962 39.000 -0.331 0.000 0.991 20 F HN 0.079 nan 8.300 nan 0.000 0.471 21 L N -0.189 120.902 121.223 -0.218 0.000 2.043 21 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 21 L C 2.488 179.220 176.870 -0.231 0.000 1.075 21 L CA 1.301 55.956 54.840 -0.310 0.000 0.752 21 L CB -1.003 40.944 42.059 -0.186 0.000 0.891 21 L HN 0.324 nan 8.230 nan 0.000 0.432 22 L N -0.053 121.096 121.223 -0.123 0.000 1.976 22 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 22 L C 2.365 179.219 176.870 -0.026 0.000 1.071 22 L CA 1.676 56.479 54.840 -0.061 0.000 0.746 22 L CB -0.833 41.215 42.059 -0.019 0.000 0.890 22 L HN 0.097 nan 8.230 nan 0.000 0.432 23 L N -0.756 120.447 121.223 -0.034 0.000 2.089 23 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 23 L C 2.358 179.247 176.870 0.031 0.000 1.079 23 L CA 2.001 56.852 54.840 0.018 0.000 0.758 23 L CB -0.869 41.209 42.059 0.031 0.000 0.891 23 L HN 0.203 nan 8.230 nan 0.000 0.433 24 V N -0.499 119.329 119.914 -0.144 0.000 2.215 24 V HA -0.376 3.744 4.120 -0.000 0.000 0.246 24 V C 2.544 178.637 176.094 -0.001 0.000 1.047 24 V CA 2.197 64.404 62.300 -0.155 0.000 0.999 24 V CB -0.703 30.916 31.823 -0.339 0.000 0.635 24 V HN 0.460 nan 8.190 nan 0.000 0.450 25 L N -1.159 120.036 121.223 -0.046 0.000 2.030 25 L HA -0.325 4.015 4.340 -0.000 0.000 0.222 25 L C 2.406 179.365 176.870 0.148 0.000 1.082 25 L CA 2.537 57.388 54.840 0.018 0.000 0.785 25 L CB -0.758 41.292 42.059 -0.015 0.000 0.895 25 L HN 0.425 nan 8.230 nan 0.000 0.439 26 F N 0.503 120.471 119.950 0.030 0.000 2.043 26 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 26 F C 2.317 178.193 175.800 0.126 0.000 1.121 26 F CA 1.896 59.927 58.000 0.051 0.000 1.199 26 F CB -0.370 38.621 39.000 -0.015 0.000 0.968 26 F HN -0.098 nan 8.300 nan 0.000 0.478 27 L N -1.201 120.130 121.223 0.181 0.000 2.012 27 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 27 L C 2.429 179.338 176.870 0.065 0.000 1.073 27 L CA 1.638 56.559 54.840 0.135 0.000 0.748 27 L CB -1.141 41.016 42.059 0.165 0.000 0.891 27 L HN 0.203 nan 8.230 nan 0.000 0.431 28 F N 0.904 120.820 119.950 -0.057 0.000 2.063 28 F HA -0.344 4.183 4.527 -0.000 0.000 0.298 28 F C 2.309 178.046 175.800 -0.105 0.000 1.105 28 F CA 1.835 59.788 58.000 -0.077 0.000 1.215 28 F CB -0.083 38.873 39.000 -0.074 0.000 0.972 28 F HN -0.092 nan 8.300 nan 0.000 0.483 29 I N -0.949 119.616 120.570 -0.009 0.000 2.235 29 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 29 I C 2.372 178.354 176.117 -0.225 0.000 1.085 29 I CA 1.191 62.403 61.300 -0.147 0.000 1.378 29 I CB -1.787 36.181 38.000 -0.054 0.000 1.076 29 I HN 0.164 nan 8.210 nan 0.000 0.415 30 F N 2.139 121.833 119.950 -0.428 0.000 2.069 30 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 30 F C 2.473 178.102 175.800 -0.285 0.000 1.113 30 F CA 1.719 59.453 58.000 -0.442 0.000 1.214 30 F CB -0.471 38.092 39.000 -0.729 0.000 0.978 30 F HN -0.096 nan 8.300 nan 0.000 0.474 31 L N -0.832 120.258 121.223 -0.221 0.000 2.042 31 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 31 L C 2.313 178.990 176.870 -0.322 0.000 1.076 31 L CA 1.893 56.575 54.840 -0.263 0.000 0.749 31 L CB -1.442 40.541 42.059 -0.126 0.000 0.893 31 L HN 0.183 nan 8.230 nan 0.000 0.432 32 T N 0.586 114.938 114.554 -0.336 0.000 2.580 32 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 32 T C 1.973 176.489 174.700 -0.306 0.000 1.063 32 T CA 1.370 63.267 62.100 -0.338 0.000 1.170 32 T CB -0.349 68.261 68.868 -0.431 0.000 0.863 32 T HN 0.204 nan 8.240 nan 0.000 0.418 33 L N 0.756 121.780 121.223 -0.332 0.000 2.201 33 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 33 L C 2.769 179.443 176.870 -0.326 0.000 1.105 33 L CA 0.771 55.429 54.840 -0.303 0.000 0.775 33 L CB -0.538 41.347 42.059 -0.290 0.000 0.913 33 L HN 0.273 nan 8.230 nan 0.000 0.440 34 S N 0.131 115.559 115.700 -0.453 0.000 2.325 34 S HA -0.172 4.298 4.470 -0.000 0.000 0.213 34 S C 1.629 176.091 174.600 -0.230 0.000 1.031 34 S CA 1.453 59.386 58.200 -0.444 0.000 0.984 34 S CB -0.405 62.376 63.200 -0.698 0.000 0.939 34 S HN 0.444 nan 8.310 nan 0.000 0.438 35 N N 1.742 120.303 118.700 -0.233 0.000 2.106 35 N HA -0.257 4.483 4.740 -0.000 0.000 0.200 35 N C 1.759 177.260 175.510 -0.014 0.000 1.014 35 N CA 2.247 55.235 53.050 -0.104 0.000 0.891 35 N CB -0.433 37.974 38.487 -0.134 0.000 1.069 35 N HN 0.399 nan 8.380 nan 0.000 0.490 36 M N -0.334 119.211 119.600 -0.092 0.000 2.143 36 M HA -0.193 4.287 4.480 -0.000 0.000 0.258 36 M C 1.690 177.961 176.300 -0.049 0.000 1.071 36 M CA 1.657 56.909 55.300 -0.081 0.000 1.088 36 M CB -0.207 32.314 32.600 -0.133 0.000 1.360 36 M HN 0.362 nan 8.290 nan 0.000 0.404 37 I N -0.929 119.613 120.570 -0.047 0.000 2.406 37 I HA -0.231 3.939 4.170 -0.000 0.000 0.249 37 I C 2.175 178.324 176.117 0.053 0.000 1.122 37 I CA 0.593 61.878 61.300 -0.025 0.000 1.431 37 I CB -0.529 37.446 38.000 -0.041 0.000 1.087 37 I HN 0.223 nan 8.210 nan 0.000 0.424 38 F N 2.558 122.458 119.950 -0.084 0.000 2.025 38 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 38 F C 2.570 178.354 175.800 -0.028 0.000 1.132 38 F CA 1.830 59.801 58.000 -0.049 0.000 1.191 38 F CB -0.432 38.532 39.000 -0.059 0.000 0.963 38 F HN 0.052 nan 8.300 nan 0.000 0.481 39 E N -0.053 120.190 120.200 0.072 0.000 2.045 39 E HA -0.389 3.961 4.350 -0.000 0.000 0.212 39 E C 2.081 178.638 176.600 -0.072 0.000 1.039 39 E CA 2.035 58.420 56.400 -0.024 0.000 0.860 39 E CB -1.097 28.606 29.700 0.005 0.000 0.776 39 E HN 0.463 nan 8.360 nan 0.000 0.467 40 Q N 0.729 120.497 119.800 -0.055 0.000 2.062 40 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 40 Q C 2.006 177.973 176.000 -0.055 0.000 0.996 40 Q CA 1.541 57.302 55.803 -0.070 0.000 0.859 40 Q CB -0.339 28.342 28.738 -0.096 0.000 0.920 40 Q HN 0.370 nan 8.270 nan 0.000 0.415 41 I N 0.059 120.607 120.570 -0.037 0.000 3.605 41 I HA -0.074 4.096 4.170 -0.000 0.000 0.301 41 I C 0.797 176.926 176.117 0.020 0.000 1.267 41 I CA 0.389 61.757 61.300 0.113 0.000 1.236 41 I CB -0.247 37.832 38.000 0.131 0.000 1.010 41 I HN 0.218 nan 8.210 nan 0.000 0.491 42 T N -0.508 113.979 114.554 -0.110 0.000 3.463 42 T HA 0.058 4.408 4.350 -0.000 0.000 0.203 42 T C 1.491 176.134 174.700 -0.094 0.000 0.955 42 T CA 0.013 61.990 62.100 -0.205 0.000 1.230 42 T CB 0.167 68.769 68.868 -0.443 0.000 1.392 42 T HN 0.185 nan 8.240 nan 0.000 0.361 43 E N 1.737 121.886 120.200 -0.085 0.000 2.268 43 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 43 E C -0.017 176.578 176.600 -0.008 0.000 0.995 43 E CA 1.133 57.509 56.400 -0.040 0.000 0.836 43 E CB 0.091 29.773 29.700 -0.030 0.000 0.763 43 E HN 0.530 nan 8.360 nan 0.000 0.491 44 D N -1.042 119.362 120.400 0.007 0.000 3.078 44 D HA -0.043 4.597 4.640 -0.000 0.000 0.363 44 D C 0.396 176.733 176.300 0.062 0.000 1.391 44 D CA -0.538 53.479 54.000 0.028 0.000 0.754 44 D CB -1.071 39.731 40.800 0.002 0.000 1.238 44 D HN -0.034 nan 8.370 nan 0.000 0.500 45 F N 2.489 122.402 119.950 -0.062 0.000 2.111 45 F HA -0.357 4.170 4.527 -0.000 0.000 0.300 45 F C 2.244 178.018 175.800 -0.043 0.000 1.088 45 F CA 2.683 60.649 58.000 -0.057 0.000 1.243 45 F CB -0.021 38.944 39.000 -0.058 0.000 0.996 45 F HN 0.207 nan 8.300 nan 0.000 0.483 46 S N -0.119 115.699 115.700 0.196 0.000 2.387 46 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 46 S C 2.414 177.005 174.600 -0.014 0.000 1.035 46 S CA 1.108 59.369 58.200 0.102 0.000 1.014 46 S CB -1.890 61.359 63.200 0.082 0.000 0.836 46 S HN 0.546 nan 8.310 nan 0.000 0.466 47 G N 2.247 111.026 108.800 -0.034 0.000 2.505 47 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 47 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 47 G C 1.409 176.246 174.900 -0.105 0.000 1.145 47 G CA 1.231 46.295 45.100 -0.060 0.000 0.761 47 G HN 0.518 nan 8.290 nan 0.000 0.571 48 L N 0.088 121.200 121.223 -0.185 0.000 1.994 48 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 48 L C 3.068 179.832 176.870 -0.176 0.000 1.071 48 L CA 0.901 55.601 54.840 -0.233 0.000 0.745 48 L CB -0.689 41.117 42.059 -0.422 0.000 0.892 48 L HN 0.125 nan 8.230 nan 0.000 0.431 49 V N -0.113 119.701 119.914 -0.167 0.000 2.370 49 V HA -0.351 3.769 4.120 -0.000 0.000 0.252 49 V C 2.444 178.507 176.094 -0.051 0.000 1.068 49 V CA 1.894 64.149 62.300 -0.075 0.000 1.061 49 V CB -0.756 31.071 31.823 0.007 0.000 0.656 49 V HN 0.443 nan 8.190 nan 0.000 0.455 50 K N 0.188 120.557 120.400 -0.052 0.000 2.007 50 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 50 K C 2.445 179.013 176.600 -0.053 0.000 1.047 50 K CA 1.307 57.569 56.287 -0.041 0.000 0.937 50 K CB -0.501 31.978 32.500 -0.036 0.000 0.718 50 K HN 0.439 nan 8.250 nan 0.000 0.438 51 A N 1.854 124.632 122.820 -0.070 0.000 1.892 51 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 51 A C 2.419 179.965 177.584 -0.064 0.000 1.188 51 A CA 2.222 54.215 52.037 -0.072 0.000 0.631 51 A CB -1.019 17.929 19.000 -0.087 0.000 0.822 51 A HN 0.371 nan 8.150 nan 0.000 0.447 52 A N -1.071 121.708 122.820 -0.069 0.000 1.971 52 A HA -0.039 4.281 4.320 -0.000 0.000 0.222 52 A C 2.315 179.873 177.584 -0.043 0.000 1.182 52 A CA 2.384 54.387 52.037 -0.057 0.000 0.649 52 A CB -1.211 17.753 19.000 -0.059 0.000 0.818 52 A HN 0.901 nan 8.150 nan 0.000 0.458 53 G N -1.321 107.455 108.800 -0.040 0.000 2.595 53 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.213 53 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.213 53 G C 0.688 175.567 174.900 -0.034 0.000 1.141 53 G CA 0.186 45.266 45.100 -0.033 0.000 0.806 53 G HN 0.462 nan 8.290 nan 0.000 0.530 54 N N 1.251 119.928 118.700 -0.038 0.000 2.332 54 N HA -0.009 4.731 4.740 -0.000 0.000 0.274 54 N C 1.543 177.034 175.510 -0.033 0.000 1.351 54 N CA 0.042 53.069 53.050 -0.038 0.000 0.875 54 N CB 0.368 38.825 38.487 -0.050 0.000 1.140 54 N HN 0.250 nan 8.380 nan 0.000 0.489 55 R N 1.956 122.440 120.500 -0.027 0.000 2.091 55 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 55 R C 1.844 178.137 176.300 -0.011 0.000 1.136 55 R CA 1.546 57.633 56.100 -0.021 0.000 0.959 55 R CB -0.205 30.084 30.300 -0.017 0.000 0.856 55 R HN 0.537 nan 8.270 nan 0.000 0.437 56 S N 0.384 116.077 115.700 -0.013 0.000 2.380 56 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 56 S C 2.045 176.640 174.600 -0.009 0.000 1.043 56 S CA 1.529 59.725 58.200 -0.007 0.000 1.038 56 S CB -0.299 62.885 63.200 -0.027 0.000 0.872 56 S HN 0.118 nan 8.310 nan 0.000 0.456 57 V N 1.699 121.598 119.914 -0.024 0.000 2.239 57 V HA -0.089 4.031 4.120 -0.000 0.000 0.242 57 V C 2.069 178.161 176.094 -0.003 0.000 1.038 57 V CA 1.500 63.785 62.300 -0.025 0.000 1.002 57 V CB -0.494 31.303 31.823 -0.043 0.000 0.641 57 V HN 0.442 nan 8.190 nan 0.000 0.449 58 I N 0.011 120.579 120.570 -0.005 0.000 2.194 58 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 58 I C 2.493 178.645 176.117 0.059 0.000 1.093 58 I CA 1.811 63.119 61.300 0.014 0.000 1.355 58 I CB -0.411 37.578 38.000 -0.019 0.000 1.046 58 I HN 0.288 nan 8.210 nan 0.000 0.413 59 S N 0.059 115.786 115.700 0.045 0.000 2.402 59 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 59 S C 2.106 176.771 174.600 0.109 0.000 1.021 59 S CA 1.381 59.632 58.200 0.085 0.000 0.974 59 S CB -0.067 63.166 63.200 0.056 0.000 0.800 59 S HN 0.408 nan 8.310 nan 0.000 0.484 60 S N 1.069 116.809 115.700 0.066 0.000 2.436 60 S HA 0.130 4.600 4.470 -0.000 0.000 0.228 60 S C 1.607 176.239 174.600 0.053 0.000 1.014 60 S CA 0.464 58.693 58.200 0.049 0.000 0.950 60 S CB -0.101 63.106 63.200 0.012 0.000 0.784 60 S HN 0.346 nan 8.310 nan 0.000 0.504 61 I N 0.426 121.036 120.570 0.068 0.000 2.260 61 I HA 0.012 4.182 4.170 -0.000 0.000 0.237 61 I C 2.003 178.191 176.117 0.118 0.000 1.075 61 I CA 0.986 62.322 61.300 0.060 0.000 1.376 61 I CB -1.303 36.727 38.000 0.049 0.000 1.107 61 I HN 0.233 nan 8.210 nan 0.000 0.420 62 F N 1.718 121.684 119.950 0.026 0.000 2.225 62 F HA -0.250 4.277 4.527 -0.000 0.000 0.302 62 F C 2.376 178.244 175.800 0.114 0.000 1.068 62 F CA 1.355 59.388 58.000 0.056 0.000 1.327 62 F CB -0.186 38.819 39.000 0.010 0.000 1.043 62 F HN -0.037 nan 8.300 nan 0.000 0.506 63 L N -0.945 120.370 121.223 0.152 0.000 2.005 63 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 63 L C 2.397 179.330 176.870 0.106 0.000 1.072 63 L CA 2.008 56.925 54.840 0.128 0.000 0.744 63 L CB -1.081 41.056 42.059 0.131 0.000 0.895 63 L HN 0.115 nan 8.230 nan 0.000 0.433 64 S N 0.541 116.281 115.700 0.067 0.000 2.359 64 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 64 S C 1.977 176.625 174.600 0.079 0.000 1.038 64 S CA 1.672 59.897 58.200 0.043 0.000 1.051 64 S CB -0.503 62.688 63.200 -0.014 0.000 0.944 64 S HN 0.408 nan 8.310 nan 0.000 0.433 65 L N -0.394 120.861 121.223 0.054 0.000 2.043 65 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 65 L C 2.384 179.476 176.870 0.370 0.000 1.075 65 L CA 1.733 56.685 54.840 0.187 0.000 0.752 65 L CB -0.680 41.443 42.059 0.106 0.000 0.891 65 L HN 0.322 nan 8.230 nan 0.000 0.432 66 Y N 0.784 121.051 120.300 -0.055 0.000 2.092 66 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 66 Y C 2.623 178.570 175.900 0.079 0.000 1.126 66 Y CA 1.245 59.291 58.100 -0.090 0.000 1.111 66 Y CB -0.663 37.621 38.460 -0.294 0.000 0.987 66 Y HN 0.078 nan 8.280 nan 0.000 0.489 67 A N 0.172 123.030 122.820 0.063 0.000 1.903 67 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 67 A C 2.513 180.102 177.584 0.009 0.000 1.191 67 A CA 2.316 54.349 52.037 -0.008 0.000 0.638 67 A CB -1.802 17.233 19.000 0.059 0.000 0.823 67 A HN 0.643 nan 8.150 nan 0.000 0.451 68 G N -1.435 107.462 108.800 0.162 0.000 2.480 68 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 68 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 68 G C 1.464 176.446 174.900 0.136 0.000 1.200 68 G CA 1.173 46.458 45.100 0.309 0.000 0.782 68 G HN 0.526 nan 8.290 nan 0.000 0.554 69 F N 1.276 121.182 119.950 -0.074 0.000 2.141 69 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 69 F C 2.464 178.024 175.800 -0.399 0.000 1.079 69 F CA 1.506 59.152 58.000 -0.590 0.000 1.264 69 F CB -0.117 38.598 39.000 -0.476 0.000 1.011 69 F HN 0.076 nan 8.300 nan 0.000 0.487 70 L N -0.428 120.687 121.223 -0.181 0.000 1.988 70 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 70 L C 2.858 179.607 176.870 -0.201 0.000 1.071 70 L CA 1.211 55.929 54.840 -0.204 0.000 0.744 70 L CB -1.384 40.540 42.059 -0.225 0.000 0.893 70 L HN 0.172 nan 8.230 nan 0.000 0.433 71 A N -0.306 122.430 122.820 -0.140 0.000 1.997 71 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 71 A C 2.314 179.817 177.584 -0.134 0.000 1.172 71 A CA 2.499 54.475 52.037 -0.102 0.000 0.645 71 A CB -0.980 17.993 19.000 -0.045 0.000 0.813 71 A HN 0.485 nan 8.150 nan 0.000 0.454 72 T N 0.295 114.714 114.554 -0.225 0.000 2.812 72 T HA -0.013 4.337 4.350 -0.000 0.000 0.264 72 T C 1.725 176.245 174.700 -0.300 0.000 1.042 72 T CA 1.210 63.145 62.100 -0.276 0.000 1.140 72 T CB -0.318 68.275 68.868 -0.459 0.000 0.870 72 T HN 0.390 nan 8.240 nan 0.000 0.445 73 L N 0.549 121.540 121.223 -0.387 0.000 2.265 73 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 73 L C 2.276 179.055 176.870 -0.152 0.000 1.117 73 L CA 0.912 55.579 54.840 -0.289 0.000 0.782 73 L CB -0.582 41.313 42.059 -0.272 0.000 0.914 73 L HN 0.303 nan 8.230 nan 0.000 0.441 74 L N -0.832 120.314 121.223 -0.128 0.000 2.102 74 L HA -0.053 4.287 4.340 -0.000 0.000 0.202 74 L C 2.908 179.746 176.870 -0.054 0.000 1.076 74 L CA 0.849 55.646 54.840 -0.072 0.000 0.761 74 L CB -0.682 41.340 42.059 -0.062 0.000 0.921 74 L HN 0.173 nan 8.230 nan 0.000 0.444 75 A N 0.503 123.285 122.820 -0.063 0.000 1.873 75 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 75 A C 2.297 179.866 177.584 -0.026 0.000 1.193 75 A CA 1.697 53.713 52.037 -0.035 0.000 0.629 75 A CB -0.928 18.052 19.000 -0.033 0.000 0.826 75 A HN 0.341 nan 8.150 nan 0.000 0.447 76 L N -1.286 119.903 121.223 -0.056 0.000 1.990 76 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 76 L C 2.501 179.378 176.870 0.011 0.000 1.072 76 L CA 1.760 56.581 54.840 -0.030 0.000 0.755 76 L CB -0.276 41.738 42.059 -0.076 0.000 0.889 76 L HN 0.503 nan 8.230 nan 0.000 0.432 77 L N -1.152 120.066 121.223 -0.009 0.000 2.456 77 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 77 L C 1.640 178.520 176.870 0.015 0.000 1.148 77 L CA 1.530 56.374 54.840 0.007 0.000 0.825 77 L CB 0.031 42.083 42.059 -0.012 0.000 0.937 77 L HN 0.200 nan 8.230 nan 0.000 0.450 78 L N -3.227 118.006 121.223 0.016 0.000 2.663 78 L HA 0.304 4.644 4.340 -0.000 0.000 0.218 78 L C 2.243 179.138 176.870 0.042 0.000 1.043 78 L CA 0.662 55.515 54.840 0.022 0.000 0.876 78 L CB -1.013 41.052 42.059 0.011 0.000 1.263 78 L HN 0.131 nan 8.230 nan 0.000 0.486 79 G N 0.549 109.373 108.800 0.039 0.000 2.418 79 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 79 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 79 G C 1.708 176.666 174.900 0.097 0.000 1.158 79 G CA 1.034 46.164 45.100 0.050 0.000 0.771 79 G HN 0.373 nan 8.290 nan 0.000 0.545 80 A N 2.028 124.920 122.820 0.120 0.000 1.859 80 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 80 A C 1.019 178.838 177.584 0.392 0.000 1.209 80 A CA 2.441 54.623 52.037 0.242 0.000 0.639 80 A CB -1.442 17.717 19.000 0.265 0.000 0.835 80 A HN 0.422 nan 8.150 nan 0.000 0.450 81 P HA -0.112 nan 4.420 nan 0.000 0.218 81 P C 1.252 178.660 177.300 0.181 0.000 1.149 81 P CA 1.808 65.000 63.100 0.153 0.000 0.817 81 P CB -0.488 31.215 31.700 0.005 0.000 0.785 82 T N -0.670 113.973 114.554 0.148 0.000 2.881 82 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 82 T C 2.018 176.827 174.700 0.181 0.000 1.068 82 T CA 1.672 63.850 62.100 0.129 0.000 1.131 82 T CB -0.818 68.101 68.868 0.085 0.000 0.871 82 T HN 0.237 nan 8.240 nan 0.000 0.479 83 G N -0.302 108.650 108.800 0.254 0.000 2.404 83 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 83 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 83 G C 1.291 176.467 174.900 0.459 0.000 1.189 83 G CA 0.209 45.481 45.100 0.286 0.000 0.796 83 G HN 0.507 nan 8.290 nan 0.000 0.532 84 Y N 1.000 121.644 120.300 0.574 0.000 2.193 84 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 84 Y C 2.544 178.525 175.900 0.135 0.000 1.166 84 Y CA 1.212 59.428 58.100 0.194 0.000 1.181 84 Y CB 0.042 38.276 38.460 -0.377 0.000 0.976 84 Y HN 0.072 nan 8.280 nan 0.000 0.520 85 I N 0.276 121.021 120.570 0.292 0.000 2.072 85 I HA -0.321 3.849 4.170 -0.000 0.000 0.235 85 I C 2.396 178.645 176.117 0.219 0.000 1.058 85 I CA 1.450 62.873 61.300 0.204 0.000 1.320 85 I CB -1.559 36.516 38.000 0.125 0.000 1.047 85 I HN 0.311 nan 8.210 nan 0.000 0.397 86 L N 0.637 121.971 121.223 0.185 0.000 2.270 86 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 86 L C 2.233 179.134 176.870 0.050 0.000 1.107 86 L CA 1.272 56.178 54.840 0.110 0.000 0.772 86 L CB -0.729 41.386 42.059 0.093 0.000 0.902 86 L HN 0.270 nan 8.230 nan 0.000 0.439 87 A N -1.252 121.598 122.820 0.051 0.000 2.308 87 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 87 A C 2.082 179.618 177.584 -0.080 0.000 1.216 87 A CA 0.083 52.111 52.037 -0.015 0.000 0.864 87 A CB 0.031 19.041 19.000 0.017 0.000 0.902 87 A HN 0.226 nan 8.150 nan 0.000 0.499 88 R N -1.850 118.636 120.500 -0.024 0.000 2.470 88 R HA 0.325 4.665 4.340 -0.000 0.000 0.210 88 R C -0.685 175.520 176.300 -0.158 0.000 0.873 88 R CA 0.283 56.324 56.100 -0.099 0.000 1.015 88 R CB -0.006 30.235 30.300 -0.097 0.000 1.348 88 R HN 0.418 nan 8.270 nan 0.000 0.650 89 F N 1.077 120.989 119.950 -0.063 0.000 2.509 89 F HA 0.439 4.966 4.527 -0.000 0.000 0.334 89 F C 0.174 175.863 175.800 -0.185 0.000 1.060 89 F CA -1.041 56.934 58.000 -0.041 0.000 0.997 89 F CB 0.989 40.053 39.000 0.106 0.000 1.271 89 F HN -0.304 nan 8.300 nan 0.000 0.488 90 D N 1.436 121.829 120.400 -0.011 0.000 2.386 90 D HA 0.255 4.895 4.640 -0.000 0.000 0.247 90 D C -1.049 175.190 176.300 -0.101 0.000 1.336 90 D CA -0.006 53.865 54.000 -0.216 0.000 0.976 90 D CB 1.393 42.114 40.800 -0.132 0.000 1.257 90 D HN 0.208 nan 8.370 nan 0.000 0.570 91 F N 0.989 120.990 119.950 0.084 0.000 2.629 91 F HA 0.654 5.181 4.527 -0.000 0.000 0.386 91 F C -1.107 174.715 175.800 0.038 0.000 1.135 91 F CA -1.578 56.460 58.000 0.064 0.000 1.116 91 F CB -1.029 38.008 39.000 0.062 0.000 1.426 91 F HN -0.088 nan 8.300 nan 0.000 0.501 92 P HA 0.056 nan 4.420 nan 0.000 0.216 92 P C 1.069 178.505 177.300 0.226 0.000 1.153 92 P CA 1.630 64.853 63.100 0.206 0.000 0.844 92 P CB -0.198 31.588 31.700 0.144 0.000 0.787 93 G N 0.396 109.424 108.800 0.380 0.000 3.383 93 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.251 93 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.251 93 G C 1.377 176.529 174.900 0.419 0.000 1.203 93 G CA -0.232 45.047 45.100 0.298 0.000 0.852 93 G HN 0.284 nan 8.290 nan 0.000 0.531 94 K N 0.827 121.406 120.400 0.298 0.000 2.063 94 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 94 K C 2.455 179.086 176.600 0.052 0.000 1.048 94 K CA 0.916 57.191 56.287 -0.020 0.000 0.928 94 K CB -0.139 32.068 32.500 -0.489 0.000 0.713 94 K HN 0.280 nan 8.250 nan 0.000 0.442 95 R N 0.410 120.931 120.500 0.035 0.000 2.082 95 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 95 R C 2.503 178.832 176.300 0.048 0.000 1.136 95 R CA 1.608 57.724 56.100 0.025 0.000 0.935 95 R CB -0.725 29.585 30.300 0.018 0.000 0.842 95 R HN 0.190 nan 8.270 nan 0.000 0.430 96 L N 0.988 122.253 121.223 0.070 0.000 1.943 96 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 96 L C 2.246 179.159 176.870 0.070 0.000 1.074 96 L CA 1.689 56.566 54.840 0.062 0.000 0.759 96 L CB -0.722 41.374 42.059 0.062 0.000 0.888 96 L HN -0.047 nan 8.230 nan 0.000 0.433 97 V N 0.044 120.027 119.914 0.114 0.000 2.428 97 V HA -0.378 3.742 4.120 -0.000 0.000 0.255 97 V C 2.645 178.792 176.094 0.089 0.000 1.080 97 V CA 2.232 64.600 62.300 0.114 0.000 1.083 97 V CB -0.870 31.078 31.823 0.209 0.000 0.665 97 V HN 0.659 nan 8.190 nan 0.000 0.461 98 E N -0.615 119.636 120.200 0.085 0.000 2.208 98 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 98 E C 2.258 178.864 176.600 0.010 0.000 0.988 98 E CA 1.190 57.614 56.400 0.040 0.000 0.828 98 E CB 0.052 29.764 29.700 0.019 0.000 0.763 98 E HN 0.622 nan 8.360 nan 0.000 0.478 99 S N 0.401 116.109 115.700 0.013 0.000 2.388 99 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 99 S C 1.817 176.410 174.600 -0.011 0.000 1.034 99 S CA 0.132 58.330 58.200 -0.004 0.000 0.963 99 S CB 0.028 63.230 63.200 0.003 0.000 0.827 99 S HN 0.257 nan 8.310 nan 0.000 0.481 100 I N 2.488 123.058 120.570 0.001 0.000 2.194 100 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 100 I C 2.038 178.131 176.117 -0.040 0.000 1.093 100 I CA 1.238 62.534 61.300 -0.006 0.000 1.355 100 I CB -1.120 36.887 38.000 0.012 0.000 1.046 100 I HN 0.267 nan 8.210 nan 0.000 0.413 101 I N 0.215 120.764 120.570 -0.034 0.000 2.286 101 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 101 I C 2.327 178.386 176.117 -0.096 0.000 1.115 101 I CA 1.499 62.762 61.300 -0.061 0.000 1.392 101 I CB -1.006 36.975 38.000 -0.030 0.000 1.065 101 I HN 0.339 nan 8.210 nan 0.000 0.418 102 D N 0.720 121.073 120.400 -0.078 0.000 2.103 102 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 102 D C 2.319 178.559 176.300 -0.099 0.000 0.978 102 D CA 1.000 54.944 54.000 -0.095 0.000 0.829 102 D CB 0.456 41.216 40.800 -0.066 0.000 0.981 102 D HN 0.057 nan 8.370 nan 0.000 0.464 103 V N 2.817 122.685 119.914 -0.076 0.000 2.226 103 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 103 V C -0.867 175.177 176.094 -0.082 0.000 1.065 103 V CA 2.436 64.699 62.300 -0.061 0.000 1.039 103 V CB -2.097 29.708 31.823 -0.029 0.000 0.653 103 V HN 0.292 nan 8.190 nan 0.000 0.450 104 P HA -0.149 nan 4.420 nan 0.000 0.226 104 P C 1.049 178.301 177.300 -0.080 0.000 1.139 104 P CA 2.022 64.968 63.100 -0.258 0.000 0.777 104 P CB -0.573 30.751 31.700 -0.626 0.000 0.757 105 V N -5.414 114.473 119.914 -0.046 0.000 3.483 105 V HA 0.194 4.314 4.120 -0.000 0.000 0.301 105 V C 1.247 177.339 176.094 -0.004 0.000 1.389 105 V CA 0.128 62.436 62.300 0.013 0.000 1.101 105 V CB 0.215 32.042 31.823 0.007 0.000 0.971 105 V HN -0.074 nan 8.190 nan 0.000 0.434 106 V N -1.023 118.880 119.914 -0.019 0.000 3.411 106 V HA 0.281 4.401 4.120 -0.000 0.000 0.287 106 V C 0.715 176.791 176.094 -0.029 0.000 1.543 106 V CA 0.208 62.491 62.300 -0.029 0.000 1.028 106 V CB 1.307 33.119 31.823 -0.020 0.000 0.840 106 V HN 0.285 nan 8.190 nan 0.000 0.435 107 V N 5.043 124.961 119.914 0.006 0.000 2.381 107 V HA 0.204 4.324 4.120 -0.000 0.000 0.257 107 V C -1.856 174.216 176.094 -0.036 0.000 1.057 107 V CA -1.549 60.777 62.300 0.042 0.000 1.013 107 V CB 0.097 32.035 31.823 0.191 0.000 1.069 107 V HN 0.338 nan 8.190 nan 0.000 0.484 108 P HA -0.115 nan 4.420 nan 0.000 0.261 108 P C 0.986 178.200 177.300 -0.144 0.000 1.158 108 P CA 0.451 63.439 63.100 -0.187 0.000 0.758 108 P CB 0.390 32.040 31.700 -0.082 0.000 0.763 109 H N 1.984 121.082 119.070 0.047 0.000 2.272 109 H HA -0.167 4.388 4.556 -0.000 0.000 0.289 109 H C 1.740 177.059 175.328 -0.015 0.000 1.100 109 H CA 2.344 58.410 56.048 0.030 0.000 1.209 109 H CB -1.608 28.167 29.762 0.023 0.000 1.348 109 H HN 0.408 nan 8.280 nan 0.000 0.481 110 T N 1.465 116.072 114.554 0.088 0.000 2.570 110 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 110 T C 2.500 177.192 174.700 -0.013 0.000 1.071 110 T CA 1.985 64.090 62.100 0.009 0.000 1.172 110 T CB -0.710 68.164 68.868 0.010 0.000 0.864 110 T HN 0.103 nan 8.240 nan 0.000 0.421 111 V N 1.830 121.739 119.914 -0.010 0.000 2.250 111 V HA -0.320 3.800 4.120 -0.000 0.000 0.253 111 V C 2.840 178.901 176.094 -0.054 0.000 1.065 111 V CA 2.120 64.407 62.300 -0.022 0.000 1.039 111 V CB -1.309 30.509 31.823 -0.010 0.000 0.647 111 V HN 0.626 nan 8.190 nan 0.000 0.446 112 A N -0.029 122.763 122.820 -0.047 0.000 1.940 112 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 112 A C 2.376 179.833 177.584 -0.212 0.000 1.176 112 A CA 2.100 54.040 52.037 -0.162 0.000 0.631 112 A CB -1.154 17.852 19.000 0.009 0.000 0.814 112 A HN 0.581 nan 8.150 nan 0.000 0.446 113 G N 0.223 108.960 108.800 -0.105 0.000 2.434 113 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 113 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 113 G C 1.423 176.274 174.900 -0.082 0.000 1.202 113 G CA 1.046 46.089 45.100 -0.094 0.000 0.788 113 G HN 0.317 nan 8.290 nan 0.000 0.539 114 I N 2.230 122.762 120.570 -0.063 0.000 2.053 114 I HA -0.263 3.907 4.170 -0.000 0.000 0.236 114 I C 3.374 179.451 176.117 -0.067 0.000 1.038 114 I CA 1.542 62.814 61.300 -0.047 0.000 1.304 114 I CB -1.598 36.382 38.000 -0.035 0.000 1.023 114 I HN 0.280 nan 8.210 nan 0.000 0.395 115 A N 0.991 123.752 122.820 -0.097 0.000 1.896 115 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 115 A C 2.475 179.974 177.584 -0.141 0.000 1.206 115 A CA 2.160 54.122 52.037 -0.125 0.000 0.647 115 A CB -1.207 17.694 19.000 -0.166 0.000 0.828 115 A HN 0.472 nan 8.150 nan 0.000 0.455 116 L N -1.457 119.657 121.223 -0.182 0.000 2.043 116 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 116 L C 2.606 179.507 176.870 0.052 0.000 1.075 116 L CA 1.502 56.302 54.840 -0.066 0.000 0.752 116 L CB -0.512 41.481 42.059 -0.111 0.000 0.891 116 L HN 0.516 nan 8.230 nan 0.000 0.432 117 L N -0.241 120.989 121.223 0.011 0.000 2.013 117 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 117 L C 2.450 179.327 176.870 0.011 0.000 1.073 117 L CA 2.267 57.132 54.840 0.042 0.000 0.753 117 L CB -0.854 41.218 42.059 0.021 0.000 0.890 117 L HN 0.230 nan 8.230 nan 0.000 0.432 118 T N -1.788 112.744 114.554 -0.036 0.000 2.918 118 T HA -0.134 4.216 4.350 -0.000 0.000 0.271 118 T C 1.639 176.271 174.700 -0.113 0.000 1.104 118 T CA 1.410 63.474 62.100 -0.060 0.000 1.114 118 T CB -0.275 68.551 68.868 -0.070 0.000 0.855 118 T HN 0.305 nan 8.240 nan 0.000 0.518 119 V N -1.388 118.409 119.914 -0.194 0.000 3.090 119 V HA 0.278 4.398 4.120 -0.000 0.000 0.237 119 V C 1.312 177.120 176.094 -0.476 0.000 1.209 119 V CA 0.303 62.345 62.300 -0.430 0.000 1.209 119 V CB -0.215 31.136 31.823 -0.786 0.000 0.971 119 V HN 0.374 nan 8.190 nan 0.000 0.477 120 F N 1.541 121.498 119.950 0.012 0.000 2.695 120 F HA 0.546 5.073 4.527 -0.000 0.000 0.303 120 F C 1.578 177.519 175.800 0.234 0.000 1.091 120 F CA 0.054 58.135 58.000 0.136 0.000 1.300 120 F CB -0.164 38.678 39.000 -0.264 0.000 1.071 120 F HN 0.165 nan 8.300 nan 0.000 0.578 121 G N 0.185 109.116 108.800 0.218 0.000 2.527 121 G HA2 0.219 4.179 3.960 -0.000 0.000 0.248 121 G HA3 0.219 4.179 3.960 -0.000 0.000 0.248 121 G C 0.960 175.946 174.900 0.143 0.000 1.231 121 G CA 0.040 45.241 45.100 0.169 0.000 0.838 121 G HN 0.255 nan 8.290 nan 0.000 0.570 122 S N 0.755 116.528 115.700 0.122 0.000 2.441 122 S HA -0.206 4.264 4.470 -0.000 0.000 0.242 122 S C 1.744 176.378 174.600 0.057 0.000 1.018 122 S CA 1.280 59.530 58.200 0.084 0.000 0.988 122 S CB -0.050 63.188 63.200 0.064 0.000 0.778 122 S HN 0.637 nan 8.310 nan 0.000 0.498 123 R N 1.678 122.206 120.500 0.048 0.000 2.613 123 R HA 0.331 4.671 4.340 -0.000 0.000 0.361 123 R C 0.349 176.656 176.300 0.012 0.000 1.072 123 R CA 0.198 56.313 56.100 0.026 0.000 1.089 123 R CB 0.022 30.334 30.300 0.020 0.000 1.343 123 R HN 0.408 nan 8.270 nan 0.000 0.571 124 G N 0.257 109.066 108.800 0.014 0.000 2.552 124 G HA2 0.314 4.274 3.960 -0.000 0.000 0.324 124 G HA3 0.314 4.274 3.960 -0.000 0.000 0.324 124 G C 0.979 175.852 174.900 -0.047 0.000 1.217 124 G CA -0.743 44.340 45.100 -0.028 0.000 0.989 124 G HN 0.099 nan 8.290 nan 0.000 0.490 125 L N -0.644 120.524 121.223 -0.092 0.000 1.997 125 L HA -0.254 4.086 4.340 -0.000 0.000 0.227 125 L C 2.649 179.473 176.870 -0.076 0.000 1.087 125 L CA 1.761 56.544 54.840 -0.094 0.000 0.797 125 L CB -0.308 41.668 42.059 -0.138 0.000 0.902 125 L HN 0.510 nan 8.230 nan 0.000 0.441 126 I N -1.673 118.824 120.570 -0.121 0.000 3.035 126 I HA -0.037 4.133 4.170 -0.000 0.000 0.271 126 I C 2.443 178.627 176.117 0.112 0.000 1.190 126 I CA 0.739 62.028 61.300 -0.020 0.000 1.472 126 I CB -0.471 37.499 38.000 -0.049 0.000 1.116 126 I HN 0.253 nan 8.210 nan 0.000 0.443 127 G N 0.416 109.296 108.800 0.134 0.000 2.403 127 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 127 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 127 G C 1.493 176.451 174.900 0.096 0.000 1.154 127 G CA 0.313 45.542 45.100 0.215 0.000 0.784 127 G HN 0.333 nan 8.290 nan 0.000 0.538 128 E N 0.646 120.881 120.200 0.058 0.000 2.007 128 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 128 E C -0.113 176.510 176.600 0.040 0.000 0.999 128 E CA 1.090 57.513 56.400 0.039 0.000 0.811 128 E CB -0.259 29.453 29.700 0.021 0.000 0.762 128 E HN 0.330 nan 8.360 nan 0.000 0.450 129 P HA -0.091 nan 4.420 nan 0.000 0.239 129 P C 0.291 177.635 177.300 0.073 0.000 1.184 129 P CA 0.987 64.114 63.100 0.044 0.000 0.760 129 P CB 0.003 31.717 31.700 0.023 0.000 0.884 130 L N -0.509 120.755 121.223 0.069 0.000 3.255 130 L HA 0.278 4.618 4.340 -0.000 0.000 0.293 130 L C 1.659 178.579 176.870 0.083 0.000 1.302 130 L CA -0.177 54.724 54.840 0.101 0.000 0.977 130 L CB 0.110 42.172 42.059 0.005 0.000 1.390 130 L HN -0.186 nan 8.230 nan 0.000 0.588 131 E N 0.424 120.664 120.200 0.068 0.000 2.150 131 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 131 E C 2.093 178.695 176.600 0.002 0.000 0.985 131 E CA 1.568 57.980 56.400 0.020 0.000 0.814 131 E CB 0.231 29.940 29.700 0.015 0.000 0.752 131 E HN 0.579 nan 8.360 nan 0.000 0.466 132 S N 0.046 115.748 115.700 0.004 0.000 2.371 132 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 132 S C 1.883 176.369 174.600 -0.190 0.000 1.029 132 S CA 0.658 58.775 58.200 -0.138 0.000 0.978 132 S CB -0.488 62.547 63.200 -0.276 0.000 0.833 132 S HN 0.217 nan 8.310 nan 0.000 0.466 133 Y N 1.466 121.733 120.300 -0.056 0.000 2.138 133 Y HA 0.473 5.023 4.550 -0.000 0.000 0.286 133 Y C 1.330 177.177 175.900 -0.090 0.000 1.115 133 Y CA -0.035 58.030 58.100 -0.058 0.000 1.105 133 Y CB -0.108 38.323 38.460 -0.050 0.000 1.004 133 Y HN 0.193 nan 8.280 nan 0.000 0.494 134 I N 0.763 121.352 120.570 0.030 0.000 2.686 134 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 134 I C -1.086 174.845 176.117 -0.310 0.000 1.114 134 I CA -1.177 60.033 61.300 -0.151 0.000 1.038 134 I CB 2.377 40.241 38.000 -0.228 0.000 1.238 134 I HN 0.104 nan 8.210 nan 0.000 0.420 135 Q N 4.458 124.122 119.800 -0.226 0.000 2.245 135 Q HA 0.504 4.844 4.340 -0.000 0.000 0.256 135 Q C -0.941 174.974 176.000 -0.141 0.000 0.942 135 Q CA -0.575 55.129 55.803 -0.166 0.000 0.896 135 Q CB 2.275 30.996 28.738 -0.029 0.000 1.272 135 Q HN 0.615 nan 8.270 nan 0.000 0.442 136 F N 0.046 120.051 119.950 0.091 0.000 2.479 136 F HA 0.236 4.763 4.527 -0.000 0.000 0.280 136 F C 1.226 177.070 175.800 0.075 0.000 0.982 136 F CA -0.732 57.316 58.000 0.082 0.000 1.276 136 F CB 0.604 39.680 39.000 0.127 0.000 1.137 136 F HN 0.465 nan 8.300 nan 0.000 0.660 137 R N 2.070 122.747 120.500 0.295 0.000 2.537 137 R HA -0.109 4.231 4.340 -0.000 0.000 0.281 137 R C -0.168 176.230 176.300 0.163 0.000 0.988 137 R CA 0.770 56.986 56.100 0.193 0.000 1.077 137 R CB -0.140 30.253 30.300 0.154 0.000 0.932 137 R HN 0.345 nan 8.270 nan 0.000 0.409 138 D N 0.280 120.777 120.400 0.163 0.000 3.039 138 D HA -0.241 4.399 4.640 -0.000 0.000 0.222 138 D C -0.780 175.620 176.300 0.167 0.000 1.179 138 D CA 1.563 55.672 54.000 0.182 0.000 0.880 138 D CB -0.858 40.046 40.800 0.173 0.000 1.115 138 D HN 0.624 nan 8.370 nan 0.000 0.416 139 A N -0.697 122.219 122.820 0.161 0.000 2.387 139 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 139 A C 1.026 178.701 177.584 0.151 0.000 1.165 139 A CA -0.355 51.773 52.037 0.152 0.000 0.814 139 A CB 1.086 20.174 19.000 0.147 0.000 1.357 139 A HN 0.020 nan 8.150 nan 0.000 0.443 140 L N 0.844 122.156 121.223 0.149 0.000 1.970 140 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 140 L C -0.566 176.381 176.870 0.130 0.000 1.071 140 L CA 2.856 57.783 54.840 0.145 0.000 0.751 140 L CB -0.898 41.264 42.059 0.171 0.000 0.889 140 L HN 0.583 nan 8.230 nan 0.000 0.432 141 P HA -0.145 nan 4.420 nan 0.000 0.220 141 P C 1.495 178.853 177.300 0.097 0.000 1.144 141 P CA 1.924 65.147 63.100 0.204 0.000 0.800 141 P CB -0.366 31.576 31.700 0.404 0.000 0.772 142 G N 1.330 110.216 108.800 0.142 0.000 2.394 142 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.214 142 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.214 142 G C 1.641 176.492 174.900 -0.081 0.000 1.176 142 G CA 0.706 45.809 45.100 0.005 0.000 0.786 142 G HN 0.419 nan 8.290 nan 0.000 0.533 143 I N -1.272 119.292 120.570 -0.010 0.000 2.353 143 I HA -0.002 4.168 4.170 -0.000 0.000 0.248 143 I C 2.403 178.490 176.117 -0.050 0.000 1.119 143 I CA 0.463 61.751 61.300 -0.021 0.000 1.417 143 I CB -0.615 37.398 38.000 0.022 0.000 1.078 143 I HN -0.007 nan 8.210 nan 0.000 0.421 144 V N 1.489 121.370 119.914 -0.055 0.000 2.233 144 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 144 V C 2.757 178.766 176.094 -0.142 0.000 1.050 144 V CA 2.179 64.432 62.300 -0.079 0.000 1.010 144 V CB -0.345 31.438 31.823 -0.067 0.000 0.637 144 V HN 0.376 nan 8.190 nan 0.000 0.444 145 V N -0.105 119.642 119.914 -0.279 0.000 2.380 145 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 145 V C 2.598 178.546 176.094 -0.243 0.000 1.063 145 V CA 2.146 64.190 62.300 -0.426 0.000 1.055 145 V CB -0.970 30.243 31.823 -1.017 0.000 0.657 145 V HN 0.608 nan 8.190 nan 0.000 0.455 146 A N -0.639 122.069 122.820 -0.187 0.000 1.851 146 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 146 A C 2.210 179.812 177.584 0.030 0.000 1.195 146 A CA 2.459 54.454 52.037 -0.070 0.000 0.622 146 A CB -0.546 18.413 19.000 -0.068 0.000 0.831 146 A HN 0.484 nan 8.150 nan 0.000 0.444 147 M N -1.306 118.297 119.600 0.004 0.000 2.110 147 M HA -0.222 4.258 4.480 -0.000 0.000 0.257 147 M C 2.244 178.577 176.300 0.054 0.000 1.071 147 M CA 2.080 57.400 55.300 0.033 0.000 1.096 147 M CB -0.713 31.896 32.600 0.015 0.000 1.300 147 M HN 0.468 nan 8.290 nan 0.000 0.411 148 L N 0.313 121.548 121.223 0.021 0.000 1.991 148 L HA -0.258 4.082 4.340 -0.000 0.000 0.221 148 L C 2.277 179.193 176.870 0.076 0.000 1.079 148 L CA 2.071 56.925 54.840 0.024 0.000 0.778 148 L CB -0.998 41.051 42.059 -0.016 0.000 0.893 148 L HN 0.279 nan 8.230 nan 0.000 0.437 149 F N -1.201 118.733 119.950 -0.027 0.000 2.236 149 F HA -0.202 4.325 4.527 -0.000 0.000 0.302 149 F C 1.849 177.673 175.800 0.040 0.000 1.073 149 F CA 1.758 59.763 58.000 0.009 0.000 1.336 149 F CB -0.044 38.961 39.000 0.008 0.000 1.040 149 F HN -0.010 nan 8.300 nan 0.000 0.507 150 V N -1.037 118.964 119.914 0.144 0.000 3.431 150 V HA -0.059 4.061 4.120 -0.000 0.000 0.253 150 V C 1.873 178.029 176.094 0.103 0.000 1.184 150 V CA 1.261 63.626 62.300 0.109 0.000 1.104 150 V CB 0.168 32.111 31.823 0.200 0.000 0.799 150 V HN 0.425 nan 8.190 nan 0.000 0.462 151 S N -0.473 115.280 115.700 0.087 0.000 2.505 151 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 151 S C 1.856 176.559 174.600 0.171 0.000 1.018 151 S CA 0.279 58.550 58.200 0.120 0.000 0.911 151 S CB -0.050 63.168 63.200 0.030 0.000 0.818 151 S HN 0.416 nan 8.310 nan 0.000 0.497 152 M N 3.638 123.281 119.600 0.071 0.000 2.089 152 M HA -0.073 4.407 4.480 -0.000 0.000 0.257 152 M C -1.098 175.230 176.300 0.047 0.000 1.071 152 M CA 2.155 57.478 55.300 0.038 0.000 1.096 152 M CB -1.747 30.844 32.600 -0.015 0.000 1.330 152 M HN 0.149 nan 8.290 nan 0.000 0.403 153 P HA -0.222 nan 4.420 nan 0.000 0.216 153 P C 1.147 178.396 177.300 -0.086 0.000 1.154 153 P CA 1.901 64.954 63.100 -0.079 0.000 0.865 153 P CB -0.611 30.985 31.700 -0.173 0.000 0.789 154 Y N -0.229 120.058 120.300 -0.021 0.000 2.097 154 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 154 Y C 2.633 178.529 175.900 -0.006 0.000 1.152 154 Y CA 1.098 59.195 58.100 -0.005 0.000 1.136 154 Y CB -1.600 36.865 38.460 0.010 0.000 0.975 154 Y HN -0.123 nan 8.280 nan 0.000 0.498 155 L N -0.190 121.122 121.223 0.148 0.000 2.362 155 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 155 L C 2.067 178.953 176.870 0.027 0.000 1.134 155 L CA 1.434 56.313 54.840 0.067 0.000 0.807 155 L CB -1.040 41.042 42.059 0.037 0.000 0.927 155 L HN 0.178 nan 8.230 nan 0.000 0.447 156 A N -0.500 122.331 122.820 0.018 0.000 1.832 156 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 156 A C 2.051 179.629 177.584 -0.010 0.000 1.242 156 A CA 1.280 53.321 52.037 0.007 0.000 0.603 156 A CB -0.858 18.141 19.000 -0.001 0.000 0.902 156 A HN 0.479 nan 8.150 nan 0.000 0.455 157 N N 0.154 118.833 118.700 -0.035 0.000 2.133 157 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 157 N C 1.997 177.498 175.510 -0.016 0.000 1.012 157 N CA 1.729 54.755 53.050 -0.040 0.000 0.871 157 N CB -0.331 38.104 38.487 -0.087 0.000 1.011 157 N HN 0.471 nan 8.380 nan 0.000 0.435 158 S N -0.075 115.626 115.700 0.001 0.000 2.406 158 S HA 0.083 4.553 4.470 -0.000 0.000 0.228 158 S C 1.799 176.395 174.600 -0.008 0.000 1.020 158 S CA 0.922 59.145 58.200 0.037 0.000 0.965 158 S CB -0.010 63.224 63.200 0.056 0.000 0.798 158 S HN 0.442 nan 8.310 nan 0.000 0.488 159 A N 0.975 123.740 122.820 -0.091 0.000 2.169 159 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 159 A C 1.986 179.335 177.584 -0.392 0.000 1.153 159 A CA 0.630 52.482 52.037 -0.307 0.000 0.756 159 A CB -0.346 18.511 19.000 -0.239 0.000 0.813 159 A HN 0.544 nan 8.150 nan 0.000 0.471 160 R N 0.141 120.565 120.500 -0.127 0.000 2.051 160 R HA -0.065 4.275 4.340 -0.000 0.000 0.225 160 R C 1.791 178.040 176.300 -0.085 0.000 1.155 160 R CA 1.430 57.513 56.100 -0.029 0.000 0.945 160 R CB -0.365 29.941 30.300 0.011 0.000 0.840 160 R HN 0.534 nan 8.270 nan 0.000 0.432 161 E N -0.542 119.612 120.200 -0.075 0.000 2.219 161 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 161 E C 1.708 178.082 176.600 -0.377 0.000 0.998 161 E CA 1.057 57.396 56.400 -0.102 0.000 0.818 161 E CB -0.152 29.575 29.700 0.046 0.000 0.741 161 E HN 0.627 nan 8.360 nan 0.000 0.477 162 G N 0.586 109.117 108.800 -0.448 0.000 2.434 162 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 162 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 162 G C 1.307 175.933 174.900 -0.457 0.000 1.202 162 G CA 0.407 45.025 45.100 -0.803 0.000 0.788 162 G HN 0.218 nan 8.290 nan 0.000 0.539 163 F N 1.030 120.890 119.950 -0.150 0.000 2.171 163 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 163 F C 2.693 178.405 175.800 -0.147 0.000 1.090 163 F CA 1.089 59.042 58.000 -0.079 0.000 1.293 163 F CB 0.027 39.030 39.000 0.005 0.000 1.013 163 F HN 0.087 nan 8.300 nan 0.000 0.486 164 K N 1.025 121.430 120.400 0.009 0.000 2.103 164 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 164 K C 2.208 178.756 176.600 -0.087 0.000 1.048 164 K CA 1.619 57.876 56.287 -0.051 0.000 0.930 164 K CB -0.703 31.758 32.500 -0.064 0.000 0.716 164 K HN 0.086 nan 8.250 nan 0.000 0.444 165 S N -0.504 115.087 115.700 -0.182 0.000 2.365 165 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 165 S C 0.512 175.058 174.600 -0.091 0.000 1.039 165 S CA 1.052 59.137 58.200 -0.192 0.000 1.033 165 S CB -0.273 62.667 63.200 -0.434 0.000 0.887 165 S HN 0.080 nan 8.310 nan 0.000 0.447 166 V N 4.606 124.486 119.914 -0.056 0.000 2.439 166 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 166 V C 0.213 176.306 176.094 -0.003 0.000 1.040 166 V CA -0.273 62.026 62.300 -0.002 0.000 1.002 166 V CB 0.491 32.344 31.823 0.050 0.000 1.000 166 V HN 0.640 nan 8.190 nan 0.000 0.477 167 D N 6.963 127.357 120.400 -0.009 0.000 2.339 167 D HA 0.157 4.797 4.640 -0.000 0.000 0.245 167 D C -1.821 174.474 176.300 -0.008 0.000 1.115 167 D CA -1.679 52.311 54.000 -0.016 0.000 0.917 167 D CB 1.696 42.486 40.800 -0.017 0.000 1.192 167 D HN 0.174 nan 8.370 nan 0.000 0.428 168 P HA -0.214 nan 4.420 nan 0.000 0.214 168 P C 1.412 178.712 177.300 0.001 0.000 1.172 168 P CA 1.697 64.788 63.100 -0.015 0.000 0.925 168 P CB 0.044 31.719 31.700 -0.042 0.000 0.793 169 R N -0.753 119.743 120.500 -0.007 0.000 2.196 169 R HA -0.221 4.119 4.340 -0.000 0.000 0.259 169 R C 2.328 178.631 176.300 0.005 0.000 1.154 169 R CA 1.710 57.808 56.100 -0.004 0.000 0.976 169 R CB -1.540 28.755 30.300 -0.007 0.000 0.888 169 R HN 0.257 nan 8.270 nan 0.000 0.453 170 L N 0.549 121.778 121.223 0.010 0.000 2.079 170 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 170 L C 2.375 179.261 176.870 0.026 0.000 1.081 170 L CA 1.501 56.351 54.840 0.016 0.000 0.752 170 L CB -0.434 41.636 42.059 0.019 0.000 0.896 170 L HN 0.286 nan 8.230 nan 0.000 0.433 171 E N -0.099 120.127 120.200 0.044 0.000 2.047 171 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 171 E C 1.911 178.536 176.600 0.041 0.000 0.987 171 E CA 1.108 57.547 56.400 0.066 0.000 0.799 171 E CB -0.194 29.575 29.700 0.113 0.000 0.752 171 E HN 0.496 nan 8.360 nan 0.000 0.449 172 N N 1.166 119.882 118.700 0.027 0.000 2.166 172 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 172 N C 1.743 177.256 175.510 0.004 0.000 1.019 172 N CA 1.286 54.344 53.050 0.014 0.000 0.856 172 N CB -0.413 38.076 38.487 0.004 0.000 0.993 172 N HN 0.143 nan 8.380 nan 0.000 0.426 173 A N 1.015 123.836 122.820 0.002 0.000 1.877 173 A HA 0.014 4.333 4.320 -0.000 0.000 0.216 173 A C 2.380 179.956 177.584 -0.013 0.000 1.186 173 A CA 2.014 54.047 52.037 -0.006 0.000 0.620 173 A CB -0.898 18.099 19.000 -0.005 0.000 0.822 173 A HN 0.319 nan 8.150 nan 0.000 0.443 174 A N -0.558 122.255 122.820 -0.011 0.000 1.902 174 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 174 A C 2.246 179.807 177.584 -0.039 0.000 1.181 174 A CA 1.402 53.422 52.037 -0.029 0.000 0.623 174 A CB -0.486 18.503 19.000 -0.018 0.000 0.818 174 A HN 0.421 nan 8.150 nan 0.000 0.443 175 R N 0.140 120.629 120.500 -0.019 0.000 2.097 175 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 175 R C 2.349 178.633 176.300 -0.026 0.000 1.135 175 R CA 1.838 57.926 56.100 -0.019 0.000 0.934 175 R CB -1.170 29.132 30.300 0.004 0.000 0.846 175 R HN 0.519 nan 8.270 nan 0.000 0.431 176 S N 1.186 116.875 115.700 -0.019 0.000 2.469 176 S HA -0.006 4.464 4.470 -0.000 0.000 0.238 176 S C 1.813 176.396 174.600 -0.028 0.000 0.998 176 S CA 0.586 58.774 58.200 -0.019 0.000 0.957 176 S CB -0.064 63.128 63.200 -0.014 0.000 0.764 176 S HN 0.250 nan 8.310 nan 0.000 0.514 177 L N 0.352 121.552 121.223 -0.038 0.000 2.591 177 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 177 L C 1.519 178.352 176.870 -0.061 0.000 1.133 177 L CA 0.401 55.212 54.840 -0.048 0.000 0.880 177 L CB -0.178 41.848 42.059 -0.054 0.000 1.033 177 L HN 0.493 nan 8.230 nan 0.000 0.450 178 G N -0.019 108.744 108.800 -0.061 0.000 2.141 178 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.164 178 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.164 178 G C 0.069 174.908 174.900 -0.102 0.000 1.009 178 G CA -0.181 44.877 45.100 -0.070 0.000 0.677 178 G HN 0.385 nan 8.290 nan 0.000 0.508 179 A N 0.479 123.231 122.820 -0.114 0.000 2.288 179 A HA 0.866 5.186 4.320 -0.000 0.000 0.320 179 A C -1.986 175.511 177.584 -0.147 0.000 1.217 179 A CA -1.520 50.415 52.037 -0.171 0.000 0.840 179 A CB 1.326 20.211 19.000 -0.190 0.000 1.179 179 A HN 0.091 nan 8.150 nan 0.000 0.504 180 P HA 0.080 nan 4.420 nan 0.000 0.270 180 P C 1.187 178.405 177.300 -0.135 0.000 1.223 180 P CA -0.516 62.501 63.100 -0.138 0.000 0.785 180 P CB 0.574 32.179 31.700 -0.160 0.000 0.923 181 L N 2.779 124.018 121.223 0.025 0.000 2.021 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 181 L C 2.000 178.950 176.870 0.134 0.000 1.074 181 L CA 1.923 56.816 54.840 0.088 0.000 0.760 181 L CB -1.415 40.719 42.059 0.125 0.000 0.889 181 L HN 0.600 nan 8.230 nan 0.000 0.433 182 W N -0.390 120.964 121.300 0.090 0.000 2.388 182 W HA -0.157 4.503 4.660 -0.000 0.000 0.294 182 W C 1.935 178.627 176.519 0.289 0.000 1.212 182 W CA 1.054 58.496 57.345 0.160 0.000 1.271 182 W CB -1.269 28.241 29.460 0.084 0.000 1.126 182 W HN 0.163 nan 8.180 nan 0.000 0.535 183 K N 1.008 120.975 120.400 -0.721 0.000 2.097 183 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 183 K C 2.578 179.245 176.600 0.111 0.000 1.049 183 K CA 1.835 57.868 56.287 -0.423 0.000 0.933 183 K CB -0.437 31.630 32.500 -0.722 0.000 0.717 183 K HN 0.170 nan 8.250 nan 0.000 0.442 184 A N 1.372 124.205 122.820 0.021 0.000 1.845 184 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 184 A C 2.008 179.693 177.584 0.168 0.000 1.195 184 A CA 1.303 53.397 52.037 0.095 0.000 0.616 184 A CB -0.819 18.228 19.000 0.078 0.000 0.832 184 A HN 0.349 nan 8.150 nan 0.000 0.443 185 F N -0.613 119.384 119.950 0.078 0.000 2.126 185 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 185 F C 1.909 177.773 175.800 0.106 0.000 1.096 185 F CA 1.909 59.935 58.000 0.044 0.000 1.255 185 F CB -0.451 38.497 39.000 -0.086 0.000 0.997 185 F HN 0.268 nan 8.300 nan 0.000 0.479 186 F N -0.351 119.601 119.950 0.004 0.000 2.098 186 F HA -0.121 4.406 4.527 -0.000 0.000 0.294 186 F C 1.896 177.557 175.800 -0.231 0.000 1.107 186 F CA 1.747 59.666 58.000 -0.134 0.000 1.234 186 F CB -0.753 38.255 39.000 0.015 0.000 1.002 186 F HN -0.075 nan 8.300 nan 0.000 0.472 187 F N -0.878 119.085 119.950 0.022 0.000 2.456 187 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 187 F C 1.722 177.447 175.800 -0.125 0.000 1.104 187 F CA 0.791 58.755 58.000 -0.060 0.000 1.435 187 F CB -0.535 38.480 39.000 0.025 0.000 1.078 187 F HN -0.165 nan 8.300 nan 0.000 0.546 188 V N -2.190 117.751 119.914 0.045 0.000 3.430 188 V HA -0.054 4.066 4.120 -0.000 0.000 0.211 188 V C 2.023 178.071 176.094 -0.076 0.000 1.173 188 V CA 1.049 63.347 62.300 -0.003 0.000 1.310 188 V CB -0.949 30.896 31.823 0.037 0.000 1.361 188 V HN 0.056 nan 8.190 nan 0.000 0.512 189 T N 1.911 116.427 114.554 -0.065 0.000 2.564 189 T HA -0.328 4.022 4.350 -0.000 0.000 0.264 189 T C 1.808 176.417 174.700 -0.152 0.000 1.100 189 T CA 2.710 64.776 62.100 -0.056 0.000 1.171 189 T CB -0.556 68.333 68.868 0.036 0.000 0.863 189 T HN 0.216 nan 8.240 nan 0.000 0.430 190 L N 2.476 123.391 121.223 -0.514 0.000 1.941 190 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 190 L C -0.871 175.875 176.870 -0.206 0.000 1.081 190 L CA 2.281 56.861 54.840 -0.433 0.000 0.784 190 L CB -1.662 39.944 42.059 -0.755 0.000 0.894 190 L HN 0.154 nan 8.230 nan 0.000 0.436 191 P HA -0.219 nan 4.420 nan 0.000 0.218 191 P C 1.961 179.217 177.300 -0.073 0.000 1.150 191 P CA 1.712 64.707 63.100 -0.175 0.000 0.841 191 P CB -0.099 31.485 31.700 -0.192 0.000 0.784 192 L N -1.390 119.805 121.223 -0.046 0.000 2.240 192 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 192 L C 2.082 178.976 176.870 0.040 0.000 1.106 192 L CA 1.477 56.319 54.840 0.004 0.000 0.793 192 L CB -0.640 41.425 42.059 0.009 0.000 0.927 192 L HN 0.067 nan 8.230 nan 0.000 0.446 193 S N -1.048 114.683 115.700 0.052 0.000 2.556 193 S HA 0.192 4.662 4.470 -0.000 0.000 0.216 193 S C 1.988 176.638 174.600 0.083 0.000 0.970 193 S CA 0.227 58.461 58.200 0.056 0.000 0.912 193 S CB 0.185 63.446 63.200 0.101 0.000 0.790 193 S HN 0.247 nan 8.310 nan 0.000 0.504 194 A N 3.555 126.404 122.820 0.048 0.000 1.870 194 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 194 A C 2.300 179.918 177.584 0.056 0.000 1.224 194 A CA 2.082 54.135 52.037 0.026 0.000 0.650 194 A CB -1.018 17.976 19.000 -0.011 0.000 0.836 194 A HN 0.550 nan 8.150 nan 0.000 0.454 195 R N -2.158 118.386 120.500 0.073 0.000 2.174 195 R HA -0.250 4.090 4.340 -0.000 0.000 0.253 195 R C 2.002 178.292 176.300 -0.017 0.000 1.165 195 R CA 2.194 58.306 56.100 0.020 0.000 0.984 195 R CB -0.542 29.759 30.300 0.002 0.000 0.873 195 R HN 0.743 nan 8.270 nan 0.000 0.456 196 Y N 0.067 120.328 120.300 -0.065 0.000 2.243 196 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 196 Y C 2.196 178.039 175.900 -0.094 0.000 1.124 196 Y CA 0.835 58.885 58.100 -0.083 0.000 1.159 196 Y CB -0.295 38.096 38.460 -0.115 0.000 1.008 196 Y HN -0.036 nan 8.280 nan 0.000 0.527 197 L N -0.939 120.316 121.223 0.053 0.000 2.046 197 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 197 L C 2.339 179.204 176.870 -0.009 0.000 1.077 197 L CA 1.041 55.874 54.840 -0.012 0.000 0.747 197 L CB -0.679 41.368 42.059 -0.020 0.000 0.896 197 L HN 0.258 nan 8.230 nan 0.000 0.432 198 L N 0.006 121.223 121.223 -0.009 0.000 1.989 198 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 198 L C 2.364 179.225 176.870 -0.016 0.000 1.071 198 L CA 1.758 56.588 54.840 -0.017 0.000 0.749 198 L CB -0.266 41.782 42.059 -0.019 0.000 0.890 198 L HN 0.070 nan 8.230 nan 0.000 0.431 199 I N -0.928 119.621 120.570 -0.035 0.000 2.127 199 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 199 I C 2.449 178.569 176.117 0.005 0.000 1.075 199 I CA 1.516 62.792 61.300 -0.040 0.000 1.334 199 I CB -1.057 36.884 38.000 -0.098 0.000 1.040 199 I HN 0.444 nan 8.210 nan 0.000 0.405 200 G N -0.149 108.660 108.800 0.015 0.000 2.469 200 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 200 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 200 G C 1.742 176.672 174.900 0.051 0.000 1.136 200 G CA 1.114 46.244 45.100 0.051 0.000 0.759 200 G HN 0.374 nan 8.290 nan 0.000 0.562 201 S N -0.150 115.559 115.700 0.014 0.000 2.348 201 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 201 S C 2.477 177.104 174.600 0.045 0.000 1.033 201 S CA 1.175 59.366 58.200 -0.015 0.000 1.010 201 S CB -0.421 62.733 63.200 -0.077 0.000 0.891 201 S HN 0.164 nan 8.310 nan 0.000 0.442 202 V N 1.749 121.713 119.914 0.084 0.000 2.407 202 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 202 V C 2.315 178.510 176.094 0.168 0.000 1.055 202 V CA 2.000 64.418 62.300 0.196 0.000 1.049 202 V CB -0.564 31.354 31.823 0.157 0.000 0.662 202 V HN 0.430 nan 8.190 nan 0.000 0.455 203 M N -0.213 119.447 119.600 0.099 0.000 2.117 203 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 203 M C 2.083 178.375 176.300 -0.014 0.000 1.065 203 M CA 2.202 57.538 55.300 0.062 0.000 1.114 203 M CB -0.715 31.951 32.600 0.109 0.000 1.361 203 M HN 0.328 nan 8.290 nan 0.000 0.408 204 T N -0.611 113.974 114.554 0.051 0.000 2.595 204 T HA -0.222 4.128 4.350 -0.000 0.000 0.264 204 T C 1.145 175.895 174.700 0.084 0.000 1.058 204 T CA 1.891 64.012 62.100 0.035 0.000 1.166 204 T CB -0.791 68.113 68.868 0.060 0.000 0.863 204 T HN 0.682 nan 8.240 nan 0.000 0.415 205 W N 2.150 123.400 121.300 -0.083 0.000 2.292 205 W HA -0.207 4.453 4.660 -0.000 0.000 0.304 205 W C 2.516 178.996 176.519 -0.064 0.000 1.228 205 W CA 1.092 58.395 57.345 -0.069 0.000 1.241 205 W CB -0.894 28.540 29.460 -0.043 0.000 1.142 205 W HN 0.311 nan 8.180 nan 0.000 0.520 206 A N -0.530 122.317 122.820 0.045 0.000 2.072 206 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 206 A C 1.918 179.414 177.584 -0.146 0.000 1.156 206 A CA 1.414 53.382 52.037 -0.115 0.000 0.701 206 A CB -0.506 18.453 19.000 -0.067 0.000 0.816 206 A HN 0.146 nan 8.150 nan 0.000 0.458 207 R N 0.240 120.633 120.500 -0.179 0.000 2.200 207 R HA 0.219 4.559 4.340 -0.000 0.000 0.208 207 R C 1.786 178.021 176.300 -0.109 0.000 1.033 207 R CA 1.460 57.417 56.100 -0.239 0.000 1.000 207 R CB -0.769 29.242 30.300 -0.482 0.000 0.906 207 R HN 0.343 nan 8.270 nan 0.000 0.462 208 A N 0.605 123.396 122.820 -0.047 0.000 1.835 208 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 208 A C 2.163 179.735 177.584 -0.020 0.000 1.210 208 A CA 1.174 53.215 52.037 0.006 0.000 0.605 208 A CB -0.645 18.404 19.000 0.082 0.000 0.860 208 A HN 0.269 nan 8.150 nan 0.000 0.447 209 I N 1.302 121.841 120.570 -0.052 0.000 2.229 209 I HA -0.326 3.844 4.170 -0.000 0.000 0.250 209 I C 2.233 178.291 176.117 -0.098 0.000 1.096 209 I CA 1.912 63.150 61.300 -0.104 0.000 1.358 209 I CB -0.204 37.656 38.000 -0.234 0.000 1.047 209 I HN 0.482 nan 8.210 nan 0.000 0.422 210 S N -0.787 114.847 115.700 -0.109 0.000 2.605 210 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 210 S C 0.514 175.066 174.600 -0.080 0.000 0.958 210 S CA -0.326 57.807 58.200 -0.111 0.000 0.919 210 S CB -0.187 62.929 63.200 -0.140 0.000 0.780 210 S HN 0.268 nan 8.310 nan 0.000 0.507 211 E N 1.024 121.198 120.200 -0.043 0.000 2.259 211 E HA 0.465 4.815 4.350 -0.000 0.000 0.281 211 E C -0.251 176.365 176.600 0.028 0.000 1.037 211 E CA -0.685 55.704 56.400 -0.018 0.000 0.854 211 E CB 0.333 30.039 29.700 0.010 0.000 1.051 211 E HN 0.250 nan 8.360 nan 0.000 0.409 212 F N 3.653 123.489 119.950 -0.191 0.000 2.322 212 F HA 0.398 4.925 4.527 -0.000 0.000 0.223 212 F C 1.811 177.511 175.800 -0.166 0.000 1.054 212 F CA 1.171 59.049 58.000 -0.204 0.000 1.129 212 F CB -0.549 38.297 39.000 -0.257 0.000 1.438 212 F HN 0.584 nan 8.300 nan 0.000 0.597 213 G N 1.053 109.605 108.800 -0.415 0.000 2.759 213 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.224 213 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.224 213 G C 1.724 176.477 174.900 -0.244 0.000 1.173 213 G CA 2.123 46.981 45.100 -0.403 0.000 0.770 213 G HN 0.789 nan 8.290 nan 0.000 0.626 214 A N -0.463 122.319 122.820 -0.063 0.000 1.892 214 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 214 A C 2.690 180.217 177.584 -0.096 0.000 1.188 214 A CA 2.625 54.645 52.037 -0.029 0.000 0.631 214 A CB -0.756 18.289 19.000 0.074 0.000 0.822 214 A HN 0.476 nan 8.150 nan 0.000 0.447 215 V N -0.701 119.136 119.914 -0.129 0.000 2.323 215 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 215 V C 2.531 178.530 176.094 -0.158 0.000 1.041 215 V CA 1.595 63.822 62.300 -0.121 0.000 1.025 215 V CB -0.884 30.881 31.823 -0.096 0.000 0.656 215 V HN 0.360 nan 8.190 nan 0.000 0.451 216 V N 0.506 120.224 119.914 -0.327 0.000 2.236 216 V HA -0.355 3.765 4.120 -0.000 0.000 0.255 216 V C 2.373 178.432 176.094 -0.058 0.000 1.068 216 V CA 2.471 64.581 62.300 -0.316 0.000 1.044 216 V CB -0.681 30.734 31.823 -0.681 0.000 0.653 216 V HN 0.394 nan 8.190 nan 0.000 0.448 217 I N -0.873 119.643 120.570 -0.089 0.000 2.151 217 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 217 I C 2.346 178.478 176.117 0.026 0.000 1.080 217 I CA 1.915 63.207 61.300 -0.012 0.000 1.339 217 I CB -1.295 36.682 38.000 -0.038 0.000 1.039 217 I HN 0.358 nan 8.210 nan 0.000 0.409 218 L N 0.639 121.866 121.223 0.006 0.000 2.049 218 L HA 0.144 4.484 4.340 -0.000 0.000 0.203 218 L C 1.287 178.206 176.870 0.082 0.000 1.074 218 L CA 1.803 56.666 54.840 0.039 0.000 0.749 218 L CB -0.488 41.575 42.059 0.006 0.000 0.907 218 L HN 0.190 nan 8.230 nan 0.000 0.439 219 A N -2.085 120.780 122.820 0.075 0.000 3.317 219 A HA 0.172 4.492 4.320 -0.000 0.000 0.307 219 A C 0.574 178.249 177.584 0.152 0.000 1.003 219 A CA -0.432 51.682 52.037 0.129 0.000 0.882 219 A CB -0.957 18.109 19.000 0.110 0.000 1.136 219 A HN 0.475 nan 8.150 nan 0.000 0.488 220 Y N 0.097 120.411 120.300 0.024 0.000 2.193 220 Y HA -0.341 4.209 4.550 -0.000 0.000 0.285 220 Y C 1.526 177.329 175.900 -0.161 0.000 1.166 220 Y CA 2.399 60.467 58.100 -0.053 0.000 1.181 220 Y CB -0.077 38.383 38.460 0.000 0.000 0.976 220 Y HN 0.654 nan 8.280 nan 0.000 0.520 221 Y N -0.311 120.212 120.300 0.371 0.000 2.395 221 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 221 Y C -1.080 174.935 175.900 0.192 0.000 1.123 221 Y CA 0.359 58.635 58.100 0.294 0.000 1.227 221 Y CB -1.110 37.455 38.460 0.175 0.000 1.012 221 Y HN 0.104 nan 8.280 nan 0.000 0.552 222 P HA -0.065 nan 4.420 nan 0.000 0.269 222 P C -0.465 176.886 177.300 0.086 0.000 1.376 222 P CA 0.395 63.591 63.100 0.159 0.000 0.775 222 P CB -0.476 31.310 31.700 0.144 0.000 1.345 223 M N -1.002 118.602 119.600 0.006 0.000 3.980 223 M HA -0.170 4.310 4.480 -0.000 0.000 0.157 223 M C -0.810 175.479 176.300 -0.019 0.000 1.523 223 M CA 0.523 55.785 55.300 -0.062 0.000 1.077 223 M CB -0.840 31.740 32.600 -0.033 0.000 1.342 223 M HN -0.252 nan 8.290 nan 0.000 0.263 224 V N 5.932 125.823 119.914 -0.038 0.000 2.546 224 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 224 V C 1.826 177.910 176.094 -0.017 0.000 1.050 224 V CA 0.430 62.726 62.300 -0.007 0.000 0.981 224 V CB 1.016 32.836 31.823 -0.005 0.000 0.990 224 V HN 1.058 nan 8.190 nan 0.000 0.474 225 G N 6.651 115.443 108.800 -0.014 0.000 2.863 225 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 225 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 225 G C -0.055 174.810 174.900 -0.058 0.000 1.155 225 G CA 1.678 46.756 45.100 -0.037 0.000 0.752 225 G HN 0.729 nan 8.290 nan 0.000 0.666 226 P HA -0.167 nan 4.420 nan 0.000 0.216 226 P C 2.089 179.316 177.300 -0.122 0.000 1.150 226 P CA 2.914 65.942 63.100 -0.119 0.000 0.843 226 P CB -0.579 31.072 31.700 -0.082 0.000 0.787 227 T N -1.548 113.040 114.554 0.057 0.000 2.701 227 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 227 T C 1.924 176.642 174.700 0.030 0.000 1.040 227 T CA 0.973 63.159 62.100 0.143 0.000 1.147 227 T CB -1.435 67.343 68.868 -0.151 0.000 0.865 227 T HN -0.053 nan 8.240 nan 0.000 0.426 228 L N 1.936 123.142 121.223 -0.028 0.000 2.010 228 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 228 L C 2.409 179.275 176.870 -0.005 0.000 1.077 228 L CA 1.685 56.515 54.840 -0.017 0.000 0.773 228 L CB -1.010 41.030 42.059 -0.032 0.000 0.892 228 L HN 0.420 nan 8.230 nan 0.000 0.436 229 I N -1.703 118.842 120.570 -0.041 0.000 2.248 229 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 229 I C 2.429 178.556 176.117 0.018 0.000 1.107 229 I CA 1.930 63.200 61.300 -0.050 0.000 1.373 229 I CB -0.681 37.245 38.000 -0.124 0.000 1.055 229 I HN 0.444 nan 8.210 nan 0.000 0.418 230 Y N 1.564 121.793 120.300 -0.117 0.000 2.220 230 Y HA -0.236 4.314 4.550 -0.000 0.000 0.291 230 Y C 2.261 178.251 175.900 0.149 0.000 1.129 230 Y CA 1.572 59.661 58.100 -0.019 0.000 1.161 230 Y CB -0.369 38.015 38.460 -0.126 0.000 0.997 230 Y HN 0.142 nan 8.280 nan 0.000 0.522 231 D N 0.113 120.554 120.400 0.069 0.000 2.108 231 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 231 D C 2.083 178.389 176.300 0.010 0.000 0.995 231 D CA 1.464 55.492 54.000 0.047 0.000 0.834 231 D CB 0.077 40.971 40.800 0.156 0.000 0.967 231 D HN 0.203 nan 8.370 nan 0.000 0.446 232 R N 0.094 120.610 120.500 0.027 0.000 2.096 232 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 232 R C 2.380 178.734 176.300 0.091 0.000 1.139 232 R CA 0.693 56.810 56.100 0.028 0.000 0.952 232 R CB -1.691 28.581 30.300 -0.048 0.000 0.854 232 R HN 0.353 nan 8.270 nan 0.000 0.436 233 F N 1.467 121.368 119.950 -0.081 0.000 2.115 233 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 233 F C 2.125 177.870 175.800 -0.091 0.000 1.092 233 F CA 1.395 59.344 58.000 -0.084 0.000 1.245 233 F CB -0.280 38.658 39.000 -0.102 0.000 0.995 233 F HN -0.076 nan 8.300 nan 0.000 0.481 234 I N -1.282 119.085 120.570 -0.339 0.000 2.235 234 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 234 I C 2.395 178.369 176.117 -0.238 0.000 1.085 234 I CA 1.028 62.089 61.300 -0.399 0.000 1.378 234 I CB -0.986 36.829 38.000 -0.308 0.000 1.076 234 I HN 0.008 nan 8.210 nan 0.000 0.415 235 S N 0.674 116.327 115.700 -0.079 0.000 2.436 235 S HA -0.181 4.289 4.470 -0.000 0.000 0.215 235 S C 1.440 175.998 174.600 -0.070 0.000 1.047 235 S CA 1.416 59.604 58.200 -0.020 0.000 1.086 235 S CB -0.628 62.713 63.200 0.235 0.000 1.072 235 S HN 0.314 nan 8.310 nan 0.000 0.411 236 Y N 2.832 123.075 120.300 -0.094 0.000 2.506 236 Y HA 0.407 4.957 4.550 -0.000 0.000 0.333 236 Y C 1.597 177.441 175.900 -0.093 0.000 1.177 236 Y CA -0.452 57.603 58.100 -0.075 0.000 1.292 236 Y CB -1.400 37.037 38.460 -0.039 0.000 1.124 236 Y HN 0.483 nan 8.280 nan 0.000 0.507 237 G N 0.506 109.273 108.800 -0.056 0.000 2.726 237 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 237 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 237 G C 0.630 175.540 174.900 0.018 0.000 1.352 237 G CA 0.026 45.039 45.100 -0.144 0.000 0.906 237 G HN 0.434 nan 8.290 nan 0.000 0.566 238 L N 0.300 121.581 121.223 0.096 0.000 2.353 238 L HA 0.042 4.382 4.340 -0.000 0.000 0.220 238 L C 2.736 179.681 176.870 0.125 0.000 1.133 238 L CA 2.905 57.897 54.840 0.253 0.000 0.798 238 L CB -0.713 41.496 42.059 0.250 0.000 0.922 238 L HN 0.621 nan 8.230 nan 0.000 0.445 239 S N -0.016 115.730 115.700 0.077 0.000 2.345 239 S HA -0.043 4.427 4.470 -0.000 0.000 0.220 239 S C 1.849 176.467 174.600 0.031 0.000 1.031 239 S CA 1.142 59.369 58.200 0.045 0.000 0.996 239 S CB -0.506 62.718 63.200 0.038 0.000 0.882 239 S HN 0.640 nan 8.310 nan 0.000 0.445 240 A N 0.258 123.103 122.820 0.041 0.000 2.238 240 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 240 A C 1.946 179.523 177.584 -0.012 0.000 1.177 240 A CA 0.737 52.770 52.037 -0.007 0.000 0.804 240 A CB -0.331 18.642 19.000 -0.045 0.000 0.823 240 A HN 0.374 nan 8.150 nan 0.000 0.482 241 S N -0.239 115.486 115.700 0.042 0.000 2.355 241 S HA -0.064 4.406 4.470 -0.000 0.000 0.216 241 S C 2.219 176.811 174.600 -0.015 0.000 1.037 241 S CA 0.806 59.039 58.200 0.055 0.000 0.955 241 S CB -0.368 62.961 63.200 0.215 0.000 0.877 241 S HN 0.642 nan 8.310 nan 0.000 0.488 242 R N 1.836 122.326 120.500 -0.016 0.000 2.094 242 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 242 R C -0.872 175.381 176.300 -0.078 0.000 1.137 242 R CA 2.191 58.256 56.100 -0.059 0.000 0.943 242 R CB -1.627 28.646 30.300 -0.046 0.000 0.850 242 R HN 0.394 nan 8.270 nan 0.000 0.433 243 P HA -0.174 nan 4.420 nan 0.000 0.218 243 P C 1.317 178.557 177.300 -0.100 0.000 1.146 243 P CA 1.567 64.610 63.100 -0.095 0.000 0.820 243 P CB -0.174 31.474 31.700 -0.086 0.000 0.778 244 I N -0.783 119.732 120.570 -0.090 0.000 2.585 244 I HA -0.033 4.137 4.170 -0.000 0.000 0.254 244 I C 2.601 178.655 176.117 -0.105 0.000 1.129 244 I CA 0.916 62.161 61.300 -0.092 0.000 1.455 244 I CB -0.799 37.151 38.000 -0.082 0.000 1.111 244 I HN -0.134 nan 8.210 nan 0.000 0.433 245 A N 0.713 123.464 122.820 -0.115 0.000 1.969 245 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 245 A C 2.424 179.927 177.584 -0.134 0.000 1.169 245 A CA 1.311 53.266 52.037 -0.136 0.000 0.635 245 A CB -0.708 18.199 19.000 -0.155 0.000 0.810 245 A HN 0.223 nan 8.150 nan 0.000 0.445 246 V N -0.666 119.173 119.914 -0.124 0.000 2.453 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 246 V C 2.412 178.434 176.094 -0.120 0.000 1.048 246 V CA 1.701 63.927 62.300 -0.123 0.000 1.049 246 V CB -0.428 31.323 31.823 -0.121 0.000 0.672 246 V HN 0.539 nan 8.190 nan 0.000 0.457 247 L N -0.640 120.513 121.223 -0.117 0.000 2.141 247 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 247 L C 2.080 178.891 176.870 -0.099 0.000 1.094 247 L CA 1.625 56.401 54.840 -0.107 0.000 0.763 247 L CB -0.514 41.485 42.059 -0.100 0.000 0.908 247 L HN 0.270 nan 8.230 nan 0.000 0.437 248 L N -0.803 120.355 121.223 -0.108 0.000 2.027 248 L HA -0.158 4.181 4.340 -0.000 0.000 0.206 248 L C 2.335 179.129 176.870 -0.127 0.000 1.074 248 L CA 1.708 56.480 54.840 -0.113 0.000 0.745 248 L CB -0.512 41.473 42.059 -0.123 0.000 0.898 248 L HN 0.203 nan 8.230 nan 0.000 0.433 249 I N -0.744 119.744 120.570 -0.136 0.000 2.118 249 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 249 I C 2.413 178.457 176.117 -0.122 0.000 1.070 249 I CA 1.684 62.897 61.300 -0.145 0.000 1.327 249 I CB -0.411 37.498 38.000 -0.152 0.000 1.034 249 I HN 0.278 nan 8.210 nan 0.000 0.405 250 L N 0.048 121.210 121.223 -0.101 0.000 2.197 250 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 250 L C 2.433 179.264 176.870 -0.066 0.000 1.095 250 L CA 1.039 55.835 54.840 -0.074 0.000 0.764 250 L CB -0.739 41.280 42.059 -0.067 0.000 0.897 250 L HN 0.174 nan 8.230 nan 0.000 0.436 251 V N -1.200 118.664 119.914 -0.085 0.000 2.535 251 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 251 V C 2.464 178.489 176.094 -0.115 0.000 1.045 251 V CA 1.953 64.199 62.300 -0.089 0.000 1.058 251 V CB -0.159 31.604 31.823 -0.100 0.000 0.689 251 V HN 0.418 nan 8.190 nan 0.000 0.461 252 T N 0.646 115.118 114.554 -0.137 0.000 2.737 252 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 252 T C 1.856 176.511 174.700 -0.076 0.000 1.038 252 T CA 1.410 63.418 62.100 -0.154 0.000 1.144 252 T CB -0.239 68.508 68.868 -0.201 0.000 0.866 252 T HN 0.271 nan 8.240 nan 0.000 0.434 253 L N 1.470 122.650 121.223 -0.072 0.000 2.201 253 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 253 L C 2.864 179.781 176.870 0.079 0.000 1.105 253 L CA 1.330 56.179 54.840 0.016 0.000 0.775 253 L CB -0.774 41.274 42.059 -0.017 0.000 0.913 253 L HN 0.385 nan 8.230 nan 0.000 0.440 254 S N 0.131 115.845 115.700 0.024 0.000 2.406 254 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 254 S C 1.862 176.489 174.600 0.044 0.000 1.020 254 S CA 0.579 58.798 58.200 0.032 0.000 0.965 254 S CB -0.174 63.031 63.200 0.008 0.000 0.798 254 S HN 0.348 nan 8.310 nan 0.000 0.488 255 I N 0.013 120.595 120.570 0.020 0.000 2.206 255 I HA 0.040 4.210 4.170 -0.000 0.000 0.239 255 I C 2.286 178.462 176.117 0.100 0.000 1.078 255 I CA 1.254 62.567 61.300 0.020 0.000 1.367 255 I CB -0.598 37.317 38.000 -0.143 0.000 1.078 255 I HN 0.306 nan 8.210 nan 0.000 0.413 256 F N 1.546 121.461 119.950 -0.057 0.000 2.087 256 F HA -0.313 4.214 4.527 -0.000 0.000 0.299 256 F C 2.187 177.983 175.800 -0.006 0.000 1.100 256 F CA 1.852 59.833 58.000 -0.032 0.000 1.226 256 F CB -0.192 38.779 39.000 -0.049 0.000 0.983 256 F HN -0.056 nan 8.300 nan 0.000 0.479 257 L N -0.448 120.875 121.223 0.167 0.000 2.179 257 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 257 L C 2.048 178.923 176.870 0.008 0.000 1.096 257 L CA 0.861 55.734 54.840 0.056 0.000 0.779 257 L CB -0.497 41.651 42.059 0.148 0.000 0.922 257 L HN 0.012 nan 8.230 nan 0.000 0.443 258 V N -0.457 119.478 119.914 0.035 0.000 3.383 258 V HA -0.157 3.963 4.120 -0.000 0.000 0.272 258 V C 1.701 177.802 176.094 0.013 0.000 1.181 258 V CA 1.527 63.846 62.300 0.032 0.000 1.171 258 V CB -0.399 31.458 31.823 0.057 0.000 0.800 258 V HN 0.393 nan 8.190 nan 0.000 0.515 259 I N -2.270 118.285 120.570 -0.025 0.000 4.399 259 I HA 0.173 4.343 4.170 -0.000 0.000 0.301 259 I C 1.421 177.465 176.117 -0.122 0.000 1.198 259 I CA -0.233 61.040 61.300 -0.046 0.000 1.315 259 I CB 0.225 38.226 38.000 0.001 0.000 1.452 259 I HN 0.100 nan 8.210 nan 0.000 0.457 260 R N 0.000 120.354 120.500 -0.244 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 260 R CA 0.000 55.915 56.100 -0.308 0.000 0.921 260 R CB 0.000 29.920 30.300 -0.634 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535