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 1vgo_1_B DATA FIRST_RESID 5 DATA SEQUENCE DLLNDGRPET LWLGIGTLLM LIGTFYFIAR GWGVTDKEAR EYYAITILVP DATA SEQUENCE GIASAAYLAM FFGIGVTEVE LASGTVLDIY YARYADWLFT TPLLLLDLAL DATA SEQUENCE LAKVDRVTIG TLIGVDALMI VTGLIGALSK TPLARYTWWL FSTIAFLFVL DATA SEQUENCE YYLLTSLRSA AAKRSEEVRS TFNTLTALVA VLWTAYPILW IVGTEGAGVV DATA SEQUENCE GLGIETLAFM VLDVTAKVGF GFVLLRSRAI LGETE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.253 176.300 -0.079 0.000 2.045 5 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 5 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 6 L N 0.652 121.826 121.223 -0.080 0.000 1.978 6 L HA -0.145 4.195 4.340 -0.001 0.000 0.218 6 L C 2.117 178.948 176.870 -0.065 0.000 1.075 6 L CA 1.242 56.054 54.840 -0.046 0.000 0.767 6 L CB -0.320 41.757 42.059 0.030 0.000 0.890 6 L HN 0.387 nan 8.230 nan 0.000 0.434 7 L N -0.161 120.973 121.223 -0.149 0.000 2.650 7 L HA 0.012 4.352 4.340 -0.001 0.000 0.235 7 L C 0.013 176.829 176.870 -0.089 0.000 1.149 7 L CA -0.125 54.627 54.840 -0.146 0.000 0.887 7 L CB -0.862 41.027 42.059 -0.283 0.000 1.021 7 L HN 0.388 nan 8.230 nan 0.000 0.441 8 N N 1.682 120.338 118.700 -0.073 0.000 2.686 8 N HA -0.212 4.528 4.740 -0.001 0.000 0.261 8 N C -0.509 174.972 175.510 -0.048 0.000 1.001 8 N CA 1.094 54.113 53.050 -0.051 0.000 0.764 8 N CB -0.750 37.717 38.487 -0.032 0.000 0.898 8 N HN 0.511 nan 8.380 nan 0.000 0.544 9 D N -2.264 118.101 120.400 -0.060 0.000 2.673 9 D HA 0.365 5.005 4.640 -0.001 0.000 0.278 9 D C 1.283 177.558 176.300 -0.042 0.000 1.393 9 D CA 0.033 54.004 54.000 -0.049 0.000 0.805 9 D CB 0.053 40.818 40.800 -0.058 0.000 1.110 9 D HN 0.299 nan 8.370 nan 0.000 0.476 10 G N 1.803 110.580 108.800 -0.039 0.000 2.212 10 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.266 10 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.266 10 G C 0.334 175.219 174.900 -0.024 0.000 0.978 10 G CA 0.147 45.229 45.100 -0.029 0.000 0.632 10 G HN 0.549 nan 8.290 nan 0.000 0.537 11 R N 0.205 120.686 120.500 -0.032 0.000 2.471 11 R HA 0.434 4.774 4.340 -0.001 0.000 0.292 11 R C -2.057 174.225 176.300 -0.030 0.000 1.192 11 R CA -1.453 54.640 56.100 -0.012 0.000 1.257 11 R CB 1.682 31.985 30.300 0.006 0.000 1.130 11 R HN 0.168 nan 8.270 nan 0.000 0.558 12 P HA -0.119 nan 4.420 nan 0.000 0.247 12 P C 0.452 177.711 177.300 -0.069 0.000 1.225 12 P CA 0.665 63.731 63.100 -0.056 0.000 0.768 12 P CB 0.337 32.015 31.700 -0.037 0.000 1.020 13 E N 0.269 120.485 120.200 0.027 0.000 2.481 13 E HA -0.058 4.291 4.350 -0.001 0.000 0.195 13 E C 1.142 177.775 176.600 0.055 0.000 1.047 13 E CA 0.980 57.463 56.400 0.139 0.000 0.867 13 E CB -1.317 28.533 29.700 0.251 0.000 0.858 13 E HN 0.220 nan 8.360 nan 0.000 0.513 14 T N -0.239 114.295 114.554 -0.033 0.000 2.977 14 T HA -0.087 4.262 4.350 -0.001 0.000 0.271 14 T C 1.825 176.571 174.700 0.076 0.000 1.105 14 T CA 0.505 62.592 62.100 -0.021 0.000 1.116 14 T CB -0.236 68.482 68.868 -0.249 0.000 0.878 14 T HN 0.097 nan 8.240 nan 0.000 0.509 15 L N -0.170 120.959 121.223 -0.157 0.000 2.017 15 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 15 L C 2.114 178.831 176.870 -0.255 0.000 1.073 15 L CA 1.918 56.553 54.840 -0.341 0.000 0.745 15 L CB -1.080 40.519 42.059 -0.766 0.000 0.894 15 L HN 0.457 nan 8.230 nan 0.000 0.432 16 W N -0.036 121.312 121.300 0.080 0.000 2.409 16 W HA -0.095 4.565 4.660 -0.001 0.000 0.299 16 W C 2.554 179.155 176.519 0.137 0.000 1.203 16 W CA -0.067 57.332 57.345 0.089 0.000 1.298 16 W CB -0.434 29.075 29.460 0.081 0.000 1.127 16 W HN 0.034 nan 8.180 nan 0.000 0.528 17 L N 0.410 121.826 121.223 0.320 0.000 2.187 17 L HA -0.109 4.230 4.340 -0.001 0.000 0.213 17 L C 2.559 179.596 176.870 0.279 0.000 1.100 17 L CA 1.369 56.364 54.840 0.259 0.000 0.765 17 L CB -1.209 40.917 42.059 0.112 0.000 0.904 17 L HN 0.181 nan 8.230 nan 0.000 0.437 18 G N 0.251 109.143 108.800 0.155 0.000 2.404 18 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.213 18 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.213 18 G C 1.543 176.398 174.900 -0.076 0.000 1.189 18 G CA 0.308 45.304 45.100 -0.172 0.000 0.796 18 G HN 0.242 nan 8.290 nan 0.000 0.532 19 I N 1.604 122.189 120.570 0.024 0.000 2.248 19 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 19 I C 2.996 179.129 176.117 0.027 0.000 1.107 19 I CA 1.105 62.429 61.300 0.040 0.000 1.373 19 I CB -0.408 37.673 38.000 0.136 0.000 1.055 19 I HN 0.251 nan 8.210 nan 0.000 0.418 20 G N 0.046 108.907 108.800 0.100 0.000 2.422 20 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 20 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 20 G C 1.648 176.397 174.900 -0.251 0.000 1.140 20 G CA 1.241 46.298 45.100 -0.072 0.000 0.775 20 G HN 0.303 nan 8.290 nan 0.000 0.545 21 T N 1.464 115.987 114.554 -0.051 0.000 2.737 21 T HA -0.015 4.335 4.350 -0.001 0.000 0.265 21 T C 2.419 177.043 174.700 -0.126 0.000 1.038 21 T CA 0.915 62.967 62.100 -0.080 0.000 1.144 21 T CB -0.197 68.617 68.868 -0.089 0.000 0.866 21 T HN 0.161 nan 8.240 nan 0.000 0.434 22 L N 0.602 121.758 121.223 -0.113 0.000 1.961 22 L HA -0.041 4.299 4.340 -0.001 0.000 0.210 22 L C 2.608 179.422 176.870 -0.094 0.000 1.072 22 L CA 1.293 56.080 54.840 -0.089 0.000 0.749 22 L CB -0.864 41.153 42.059 -0.071 0.000 0.889 22 L HN 0.206 nan 8.230 nan 0.000 0.432 23 L N -0.973 120.192 121.223 -0.096 0.000 2.137 23 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 23 L C 2.624 179.410 176.870 -0.141 0.000 1.085 23 L CA 1.273 56.050 54.840 -0.105 0.000 0.760 23 L CB -0.357 41.648 42.059 -0.091 0.000 0.893 23 L HN 0.366 nan 8.230 nan 0.000 0.434 24 M N -0.972 118.518 119.600 -0.183 0.000 2.288 24 M HA -0.084 4.395 4.480 -0.001 0.000 0.266 24 M C 1.975 178.161 176.300 -0.189 0.000 1.072 24 M CA 1.489 56.674 55.300 -0.192 0.000 1.132 24 M CB -0.160 32.288 32.600 -0.254 0.000 1.386 24 M HN 0.081 nan 8.290 nan 0.000 0.432 25 L N -0.999 120.109 121.223 -0.192 0.000 2.005 25 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 25 L C 2.185 178.920 176.870 -0.225 0.000 1.072 25 L CA 1.138 55.809 54.840 -0.281 0.000 0.744 25 L CB -0.468 41.476 42.059 -0.193 0.000 0.895 25 L HN 0.243 nan 8.230 nan 0.000 0.433 26 I N -0.398 120.133 120.570 -0.065 0.000 2.194 26 I HA -0.272 3.897 4.170 -0.001 0.000 0.246 26 I C 2.528 178.621 176.117 -0.040 0.000 1.093 26 I CA 1.565 62.884 61.300 0.031 0.000 1.355 26 I CB -0.873 37.119 38.000 -0.014 0.000 1.046 26 I HN 0.333 nan 8.210 nan 0.000 0.413 27 G N 0.119 108.807 108.800 -0.186 0.000 2.402 27 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 27 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 27 G C 1.634 176.225 174.900 -0.515 0.000 1.162 27 G CA 1.290 46.142 45.100 -0.413 0.000 0.777 27 G HN 0.294 nan 8.290 nan 0.000 0.539 28 T N 0.945 115.340 114.554 -0.265 0.000 2.652 28 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 28 T C 2.075 176.795 174.700 0.033 0.000 1.039 28 T CA 1.083 63.108 62.100 -0.124 0.000 1.153 28 T CB -0.430 68.298 68.868 -0.233 0.000 0.863 28 T HN 0.316 nan 8.240 nan 0.000 0.428 29 F N -0.216 119.754 119.950 0.033 0.000 2.171 29 F HA -0.091 4.437 4.527 0.001 0.000 0.300 29 F C 2.374 178.241 175.800 0.111 0.000 1.090 29 F CA 0.831 58.870 58.000 0.066 0.000 1.293 29 F CB -0.315 38.708 39.000 0.037 0.000 1.013 29 F HN 0.133 nan 8.300 nan 0.000 0.486 30 Y N 0.172 120.566 120.300 0.156 0.000 2.181 30 Y HA -0.258 4.291 4.550 -0.002 0.000 0.288 30 Y C 2.003 178.101 175.900 0.331 0.000 1.146 30 Y CA 1.294 59.479 58.100 0.141 0.000 1.164 30 Y CB -0.882 37.576 38.460 -0.005 0.000 0.982 30 Y HN 0.010 nan 8.280 nan 0.000 0.515 31 F N -0.544 119.557 119.950 0.252 0.000 2.146 31 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 31 F C 2.301 178.271 175.800 0.283 0.000 1.096 31 F CA 0.874 59.025 58.000 0.252 0.000 1.275 31 F CB -0.296 38.879 39.000 0.293 0.000 1.008 31 F HN 0.038 nan 8.300 nan 0.000 0.480 32 I N 0.275 121.112 120.570 0.445 0.000 2.142 32 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 32 I C 2.770 179.058 176.117 0.284 0.000 1.078 32 I CA 1.178 62.699 61.300 0.368 0.000 1.343 32 I CB -0.717 37.498 38.000 0.360 0.000 1.046 32 I HN 0.066 nan 8.210 nan 0.000 0.405 33 A N 0.511 123.444 122.820 0.189 0.000 1.940 33 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 33 A C 2.423 180.053 177.584 0.076 0.000 1.176 33 A CA 1.817 53.912 52.037 0.095 0.000 0.631 33 A CB -0.642 18.380 19.000 0.037 0.000 0.814 33 A HN 0.350 nan 8.150 nan 0.000 0.446 34 R N -1.101 119.404 120.500 0.008 0.000 2.153 34 R HA -0.022 4.317 4.340 -0.001 0.000 0.218 34 R C 2.047 178.248 176.300 -0.164 0.000 1.072 34 R CA 0.955 57.032 56.100 -0.039 0.000 0.990 34 R CB -0.297 29.959 30.300 -0.073 0.000 0.889 34 R HN 0.490 nan 8.270 nan 0.000 0.452 35 G N -0.571 108.057 108.800 -0.286 0.000 2.603 35 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.214 35 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.214 35 G C 1.079 175.758 174.900 -0.369 0.000 1.140 35 G CA -0.340 44.217 45.100 -0.905 0.000 0.800 35 G HN 0.362 nan 8.290 nan 0.000 0.533 36 W N 1.697 122.866 121.300 -0.218 0.000 2.305 36 W HA -0.134 4.527 4.660 0.001 0.000 0.308 36 W C 1.945 178.391 176.519 -0.121 0.000 1.226 36 W CA 1.575 58.847 57.345 -0.122 0.000 1.253 36 W CB -0.139 29.282 29.460 -0.066 0.000 1.146 36 W HN 0.245 nan 8.180 nan 0.000 0.507 37 G N -0.171 108.589 108.800 -0.065 0.000 3.189 37 G HA2 0.177 4.136 3.960 -0.001 0.000 0.225 37 G HA3 0.177 4.136 3.960 -0.001 0.000 0.225 37 G C -0.297 174.516 174.900 -0.146 0.000 1.159 37 G CA -0.288 44.756 45.100 -0.094 0.000 0.763 37 G HN -0.067 nan 8.290 nan 0.000 0.549 38 V N 1.856 121.635 119.914 -0.226 0.000 2.508 38 V HA 0.235 4.355 4.120 -0.001 0.000 0.281 38 V C 1.547 177.547 176.094 -0.156 0.000 1.041 38 V CA 0.839 63.027 62.300 -0.187 0.000 1.016 38 V CB 1.087 32.748 31.823 -0.270 0.000 0.984 38 V HN 0.413 nan 8.190 nan 0.000 0.478 39 T N -0.169 114.327 114.554 -0.096 0.000 3.000 39 T HA 0.038 4.388 4.350 -0.001 0.000 0.248 39 T C 0.726 175.397 174.700 -0.047 0.000 1.034 39 T CA -0.087 61.964 62.100 -0.082 0.000 1.060 39 T CB -0.024 68.805 68.868 -0.065 0.000 0.983 39 T HN 0.640 nan 8.240 nan 0.000 0.482 40 D N 2.032 122.418 120.400 -0.023 0.000 2.658 40 D HA -0.072 4.568 4.640 -0.001 0.000 0.230 40 D C 1.098 177.406 176.300 0.014 0.000 1.118 40 D CA 0.309 54.312 54.000 0.005 0.000 0.848 40 D CB 0.966 41.784 40.800 0.030 0.000 1.160 40 D HN 0.293 nan 8.370 nan 0.000 0.497 41 K N 3.657 124.063 120.400 0.010 0.000 1.977 41 K HA -0.243 4.077 4.320 -0.001 0.000 0.218 41 K C 1.741 178.355 176.600 0.024 0.000 1.051 41 K CA 1.967 58.258 56.287 0.005 0.000 0.953 41 K CB 0.017 32.517 32.500 -0.001 0.000 0.727 41 K HN 0.504 nan 8.250 nan 0.000 0.445 42 E N -0.443 119.786 120.200 0.048 0.000 2.110 42 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 42 E C 1.969 178.680 176.600 0.184 0.000 0.988 42 E CA 0.875 57.315 56.400 0.068 0.000 0.804 42 E CB -0.166 29.605 29.700 0.119 0.000 0.745 42 E HN 0.496 nan 8.360 nan 0.000 0.458 43 A N 1.455 124.409 122.820 0.223 0.000 1.940 43 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 43 A C 2.018 179.801 177.584 0.330 0.000 1.176 43 A CA 1.394 53.616 52.037 0.308 0.000 0.631 43 A CB -0.403 18.717 19.000 0.199 0.000 0.814 43 A HN 0.097 nan 8.150 nan 0.000 0.446 44 R N -0.562 120.040 120.500 0.170 0.000 2.189 44 R HA -0.075 4.265 4.340 -0.001 0.000 0.223 44 R C 1.960 178.329 176.300 0.116 0.000 1.092 44 R CA 1.284 57.459 56.100 0.125 0.000 0.989 44 R CB -0.185 30.119 30.300 0.007 0.000 0.876 44 R HN 0.702 nan 8.270 nan 0.000 0.457 45 E N -0.363 119.857 120.200 0.034 0.000 2.072 45 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 45 E C 1.504 178.057 176.600 -0.077 0.000 0.982 45 E CA 1.104 57.455 56.400 -0.081 0.000 0.803 45 E CB -0.070 29.486 29.700 -0.240 0.000 0.755 45 E HN 0.336 nan 8.360 nan 0.000 0.453 46 Y N -0.233 120.100 120.300 0.054 0.000 2.181 46 Y HA -0.257 4.293 4.550 -0.001 0.000 0.288 46 Y C 2.102 177.981 175.900 -0.035 0.000 1.146 46 Y CA 1.371 59.469 58.100 -0.003 0.000 1.164 46 Y CB -0.668 37.755 38.460 -0.062 0.000 0.982 46 Y HN 0.118 nan 8.280 nan 0.000 0.515 47 Y N -0.792 119.588 120.300 0.132 0.000 2.097 47 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 47 Y C 2.621 178.570 175.900 0.083 0.000 1.152 47 Y CA 1.451 59.594 58.100 0.073 0.000 1.136 47 Y CB -0.918 37.577 38.460 0.058 0.000 0.975 47 Y HN 0.092 nan 8.280 nan 0.000 0.498 48 A N 0.219 123.176 122.820 0.228 0.000 1.892 48 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 48 A C 2.229 179.889 177.584 0.125 0.000 1.188 48 A CA 2.275 54.403 52.037 0.151 0.000 0.631 48 A CB -1.195 17.858 19.000 0.089 0.000 0.822 48 A HN 0.517 nan 8.150 nan 0.000 0.447 49 I N -0.682 119.947 120.570 0.098 0.000 2.163 49 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 49 I C 2.578 178.766 176.117 0.118 0.000 1.081 49 I CA 1.816 63.172 61.300 0.093 0.000 1.353 49 I CB -0.667 37.376 38.000 0.072 0.000 1.054 49 I HN 0.278 nan 8.210 nan 0.000 0.407 50 T N 1.011 115.630 114.554 0.108 0.000 2.821 50 T HA -0.063 4.287 4.350 -0.001 0.000 0.267 50 T C 1.939 176.750 174.700 0.185 0.000 1.046 50 T CA 1.129 63.287 62.100 0.097 0.000 1.139 50 T CB -0.271 68.556 68.868 -0.069 0.000 0.871 50 T HN 0.221 nan 8.240 nan 0.000 0.454 51 I N 0.930 121.632 120.570 0.221 0.000 2.208 51 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 51 I C 2.159 178.415 176.117 0.232 0.000 1.097 51 I CA 1.197 62.691 61.300 0.324 0.000 1.363 51 I CB -0.360 37.825 38.000 0.307 0.000 1.051 51 I HN 0.217 nan 8.210 nan 0.000 0.413 52 L N -0.297 121.028 121.223 0.169 0.000 2.191 52 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 52 L C 2.483 179.429 176.870 0.127 0.000 1.103 52 L CA 0.762 55.676 54.840 0.124 0.000 0.769 52 L CB -0.648 41.471 42.059 0.101 0.000 0.908 52 L HN 0.124 nan 8.230 nan 0.000 0.438 53 V N 0.699 120.707 119.914 0.157 0.000 2.216 53 V HA -0.169 3.950 4.120 -0.001 0.000 0.243 53 V C -0.096 176.082 176.094 0.140 0.000 1.044 53 V CA 2.176 64.566 62.300 0.150 0.000 0.995 53 V CB -1.902 30.011 31.823 0.151 0.000 0.633 53 V HN 0.371 nan 8.190 nan 0.000 0.446 54 P HA -0.071 nan 4.420 nan 0.000 0.223 54 P C 1.687 179.002 177.300 0.026 0.000 1.151 54 P CA 1.848 64.999 63.100 0.085 0.000 0.787 54 P CB -0.224 31.527 31.700 0.086 0.000 0.788 55 G N 1.267 110.099 108.800 0.052 0.000 2.453 55 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.215 55 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.215 55 G C 1.657 176.565 174.900 0.013 0.000 1.201 55 G CA 0.638 45.741 45.100 0.005 0.000 0.784 55 G HN 0.219 nan 8.290 nan 0.000 0.545 56 I N 1.580 122.177 120.570 0.046 0.000 2.264 56 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 56 I C 3.254 179.419 176.117 0.080 0.000 1.111 56 I CA 0.928 62.259 61.300 0.052 0.000 1.382 56 I CB -0.179 37.867 38.000 0.077 0.000 1.060 56 I HN 0.261 nan 8.210 nan 0.000 0.418 57 A N 0.754 123.626 122.820 0.086 0.000 1.930 57 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 57 A C 2.497 180.134 177.584 0.090 0.000 1.175 57 A CA 2.031 54.133 52.037 0.109 0.000 0.627 57 A CB -0.755 18.287 19.000 0.069 0.000 0.815 57 A HN 0.525 nan 8.150 nan 0.000 0.443 58 S N -0.072 115.628 115.700 -0.001 0.000 2.423 58 S HA 0.130 4.599 4.470 -0.001 0.000 0.231 58 S C 1.942 176.581 174.600 0.065 0.000 1.014 58 S CA 1.109 59.298 58.200 -0.020 0.000 0.965 58 S CB -0.442 62.701 63.200 -0.095 0.000 0.785 58 S HN 0.821 nan 8.310 nan 0.000 0.495 59 A N 1.366 124.224 122.820 0.064 0.000 2.016 59 A HA 0.577 4.897 4.320 -0.001 0.000 0.217 59 A C 2.355 180.007 177.584 0.113 0.000 1.162 59 A CA 1.069 53.152 52.037 0.076 0.000 0.662 59 A CB -0.983 18.043 19.000 0.043 0.000 0.812 59 A HN 0.771 nan 8.150 nan 0.000 0.450 60 A N -1.895 121.007 122.820 0.136 0.000 2.021 60 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 60 A C 1.942 179.592 177.584 0.111 0.000 1.163 60 A CA 0.925 53.031 52.037 0.116 0.000 0.676 60 A CB -0.550 18.510 19.000 0.101 0.000 0.818 60 A HN 0.489 nan 8.150 nan 0.000 0.453 61 Y N -0.922 119.375 120.300 -0.005 0.000 2.337 61 Y HA -0.025 4.524 4.550 -0.000 0.000 0.293 61 Y C 2.085 178.011 175.900 0.043 0.000 1.123 61 Y CA 1.096 59.188 58.100 -0.013 0.000 1.201 61 Y CB -0.181 38.267 38.460 -0.020 0.000 1.011 61 Y HN 0.325 nan 8.280 nan 0.000 0.545 62 L N -0.196 121.157 121.223 0.217 0.000 2.056 62 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 62 L C 2.337 179.432 176.870 0.376 0.000 1.078 62 L CA 1.949 56.937 54.840 0.246 0.000 0.749 62 L CB -0.949 41.253 42.059 0.238 0.000 0.901 62 L HN 0.117 nan 8.230 nan 0.000 0.433 63 A N -0.741 122.235 122.820 0.261 0.000 1.873 63 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 63 A C 2.283 179.978 177.584 0.184 0.000 1.186 63 A CA 2.033 54.215 52.037 0.242 0.000 0.616 63 A CB -0.565 18.524 19.000 0.149 0.000 0.823 63 A HN 0.493 nan 8.150 nan 0.000 0.442 64 M N -1.959 117.662 119.600 0.036 0.000 2.213 64 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 64 M C 2.081 178.321 176.300 -0.101 0.000 1.062 64 M CA 1.560 56.769 55.300 -0.152 0.000 1.105 64 M CB -0.417 31.852 32.600 -0.552 0.000 1.385 64 M HN 0.559 nan 8.290 nan 0.000 0.417 65 F N 0.650 120.508 119.950 -0.153 0.000 2.075 65 F HA -0.196 4.331 4.527 0.000 0.000 0.297 65 F C 1.560 177.244 175.800 -0.193 0.000 1.113 65 F CA 1.657 59.529 58.000 -0.213 0.000 1.218 65 F CB -0.409 38.411 39.000 -0.300 0.000 0.984 65 F HN -0.059 nan 8.300 nan 0.000 0.472 66 F N 1.104 121.058 119.950 0.007 0.000 2.802 66 F HA 0.218 4.745 4.527 -0.001 0.000 0.300 66 F C 1.804 177.569 175.800 -0.059 0.000 1.168 66 F CA 0.717 58.672 58.000 -0.074 0.000 1.433 66 F CB -0.946 38.094 39.000 0.067 0.000 1.115 66 F HN 0.168 nan 8.300 nan 0.000 0.582 67 G N 0.951 109.815 108.800 0.106 0.000 2.338 67 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.296 67 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.296 67 G C 1.019 176.013 174.900 0.157 0.000 1.040 67 G CA 0.563 45.753 45.100 0.150 0.000 1.004 67 G HN 0.490 nan 8.290 nan 0.000 0.509 68 I N -0.348 120.332 120.570 0.184 0.000 2.333 68 I HA 0.082 4.252 4.170 -0.001 0.000 0.246 68 I C 2.242 178.446 176.117 0.144 0.000 1.106 68 I CA 1.485 62.875 61.300 0.149 0.000 1.411 68 I CB 0.035 38.124 38.000 0.148 0.000 1.082 68 I HN 0.362 nan 8.210 nan 0.000 0.420 69 G N 1.359 110.268 108.800 0.182 0.000 4.486 69 G HA2 0.410 4.369 3.960 -0.001 0.000 0.306 69 G HA3 0.410 4.369 3.960 -0.001 0.000 0.306 69 G C -0.604 174.417 174.900 0.203 0.000 1.331 69 G CA -0.005 45.237 45.100 0.235 0.000 1.113 69 G HN 0.033 nan 8.290 nan 0.000 0.594 70 V N 1.122 121.079 119.914 0.072 0.000 2.667 70 V HA 0.910 5.030 4.120 -0.001 0.000 0.308 70 V C 0.077 176.070 176.094 -0.168 0.000 1.048 70 V CA -0.015 62.189 62.300 -0.160 0.000 0.928 70 V CB 2.203 33.879 31.823 -0.245 0.000 1.004 70 V HN 0.471 nan 8.190 nan 0.000 0.444 71 T N 2.513 116.879 114.554 -0.313 0.000 2.838 71 T HA 0.666 5.016 4.350 -0.001 0.000 0.292 71 T C -0.819 173.750 174.700 -0.219 0.000 1.113 71 T CA -0.875 61.108 62.100 -0.194 0.000 1.008 71 T CB 1.998 70.785 68.868 -0.136 0.000 1.259 71 T HN 0.696 nan 8.240 nan 0.000 0.520 72 E N -0.080 120.037 120.200 -0.139 0.000 2.227 72 E HA 0.638 4.987 4.350 -0.001 0.000 0.268 72 E C -1.339 175.202 176.600 -0.099 0.000 0.907 72 E CA -1.146 55.177 56.400 -0.129 0.000 0.786 72 E CB 2.473 32.116 29.700 -0.095 0.000 1.191 72 E HN 0.413 nan 8.360 nan 0.000 0.411 73 V N 2.264 122.121 119.914 -0.096 0.000 2.445 73 V HA 0.118 4.238 4.120 -0.001 0.000 0.283 73 V C -0.452 175.610 176.094 -0.053 0.000 1.014 73 V CA -0.674 61.586 62.300 -0.066 0.000 0.852 73 V CB 1.368 33.151 31.823 -0.068 0.000 1.021 73 V HN 0.658 nan 8.190 nan 0.000 0.435 74 E N 4.757 124.934 120.200 -0.039 0.000 2.166 74 E HA 0.385 4.734 4.350 -0.001 0.000 0.279 74 E C -0.114 176.473 176.600 -0.021 0.000 1.095 74 E CA -0.323 56.059 56.400 -0.031 0.000 0.888 74 E CB 0.632 30.316 29.700 -0.025 0.000 1.041 74 E HN 0.583 nan 8.360 nan 0.000 0.414 75 L N 2.967 124.176 121.223 -0.022 0.000 2.394 75 L HA 0.058 4.398 4.340 -0.001 0.000 0.229 75 L C 1.501 178.368 176.870 -0.005 0.000 1.225 75 L CA 0.145 54.978 54.840 -0.012 0.000 0.829 75 L CB 0.162 42.210 42.059 -0.018 0.000 1.195 75 L HN 0.659 nan 8.230 nan 0.000 0.548 76 A N -0.432 122.389 122.820 0.002 0.000 2.169 76 A HA -0.061 4.259 4.320 -0.001 0.000 0.212 76 A C 2.075 179.657 177.584 -0.002 0.000 1.153 76 A CA 1.089 53.128 52.037 0.003 0.000 0.756 76 A CB -0.274 18.733 19.000 0.011 0.000 0.813 76 A HN 0.672 nan 8.150 nan 0.000 0.471 77 S N -1.438 114.258 115.700 -0.007 0.000 2.631 77 S HA 0.335 4.805 4.470 -0.001 0.000 0.217 77 S C 1.487 176.079 174.600 -0.012 0.000 0.958 77 S CA 1.180 59.374 58.200 -0.010 0.000 0.920 77 S CB -0.484 62.707 63.200 -0.014 0.000 0.776 77 S HN 1.583 nan 8.310 nan 0.000 0.517 78 G N 0.923 109.715 108.800 -0.012 0.000 2.347 78 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.247 78 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.247 78 G C 0.388 175.276 174.900 -0.019 0.000 1.037 78 G CA 0.540 45.631 45.100 -0.014 0.000 0.622 78 G HN 1.103 nan 8.290 nan 0.000 0.521 79 T N -0.344 114.197 114.554 -0.022 0.000 2.752 79 T HA 0.554 4.904 4.350 -0.001 0.000 0.295 79 T C 0.374 175.052 174.700 -0.036 0.000 0.923 79 T CA 0.079 62.162 62.100 -0.028 0.000 1.112 79 T CB 2.047 70.897 68.868 -0.030 0.000 0.884 79 T HN 1.285 nan 8.240 nan 0.000 0.525 80 V N 5.113 125.003 119.914 -0.039 0.000 2.649 80 V HA 0.612 4.731 4.120 -0.001 0.000 0.292 80 V C -0.286 175.768 176.094 -0.066 0.000 1.055 80 V CA -0.812 61.458 62.300 -0.050 0.000 1.023 80 V CB 1.129 32.923 31.823 -0.049 0.000 0.992 80 V HN 0.892 nan 8.190 nan 0.000 0.480 81 L N 5.352 126.525 121.223 -0.083 0.000 2.342 81 L HA 0.693 5.032 4.340 -0.001 0.000 0.271 81 L C -0.994 175.782 176.870 -0.157 0.000 1.008 81 L CA -0.274 54.500 54.840 -0.110 0.000 0.818 81 L CB 2.067 44.062 42.059 -0.107 0.000 1.296 81 L HN 0.843 nan 8.230 nan 0.000 0.427 82 D N 4.696 124.969 120.400 -0.212 0.000 2.329 82 D HA 0.433 5.072 4.640 -0.001 0.000 0.232 82 D C -0.665 175.351 176.300 -0.473 0.000 1.088 82 D CA -0.300 53.503 54.000 -0.328 0.000 0.835 82 D CB 0.984 41.574 40.800 -0.350 0.000 1.078 82 D HN 0.165 nan 8.370 nan 0.000 0.495 83 I N 2.419 122.713 120.570 -0.459 0.000 2.336 83 I HA 0.158 4.328 4.170 -0.001 0.000 0.292 83 I C -0.535 175.253 176.117 -0.548 0.000 0.991 83 I CA -1.038 59.992 61.300 -0.451 0.000 1.227 83 I CB 0.258 38.032 38.000 -0.377 0.000 1.366 83 I HN 0.411 nan 8.210 nan 0.000 0.466 84 Y N 6.312 126.497 120.300 -0.190 0.000 2.504 84 Y HA 0.133 4.683 4.550 -0.000 0.000 0.351 84 Y C 0.853 176.706 175.900 -0.078 0.000 0.988 84 Y CA -0.121 57.882 58.100 -0.162 0.000 1.239 84 Y CB 0.150 38.511 38.460 -0.164 0.000 1.128 84 Y HN 0.384 nan 8.280 nan 0.000 0.525 85 Y N 1.586 121.967 120.300 0.134 0.000 2.242 85 Y HA -0.194 4.355 4.550 -0.001 0.000 0.291 85 Y C 2.265 178.214 175.900 0.082 0.000 1.137 85 Y CA 1.153 59.314 58.100 0.103 0.000 1.181 85 Y CB -0.699 37.790 38.460 0.047 0.000 0.989 85 Y HN 0.732 nan 8.280 nan 0.000 0.527 86 A N 0.370 123.311 122.820 0.202 0.000 1.940 86 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 86 A C 2.373 179.894 177.584 -0.105 0.000 1.176 86 A CA 1.988 54.065 52.037 0.067 0.000 0.631 86 A CB -0.816 18.205 19.000 0.034 0.000 0.814 86 A HN 0.463 nan 8.150 nan 0.000 0.446 87 R N -1.760 118.582 120.500 -0.264 0.000 2.103 87 R HA -0.216 4.123 4.340 -0.001 0.000 0.242 87 R C 1.819 177.481 176.300 -1.063 0.000 1.142 87 R CA 2.253 57.887 56.100 -0.777 0.000 0.960 87 R CB -0.455 29.275 30.300 -0.950 0.000 0.858 87 R HN 0.593 nan 8.270 nan 0.000 0.439 88 Y N -0.402 119.632 120.300 -0.443 0.000 2.337 88 Y HA 0.123 4.672 4.550 -0.000 0.000 0.293 88 Y C 2.396 178.245 175.900 -0.084 0.000 1.123 88 Y CA 0.856 58.818 58.100 -0.230 0.000 1.201 88 Y CB -0.145 38.282 38.460 -0.056 0.000 1.011 88 Y HN 0.231 nan 8.280 nan 0.000 0.545 89 A N -0.139 122.739 122.820 0.098 0.000 1.968 89 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 89 A C 1.928 179.638 177.584 0.209 0.000 1.169 89 A CA 1.735 53.863 52.037 0.152 0.000 0.638 89 A CB -0.598 18.528 19.000 0.210 0.000 0.812 89 A HN 0.431 nan 8.150 nan 0.000 0.446 90 D N -0.686 119.754 120.400 0.067 0.000 2.077 90 D HA -0.195 4.445 4.640 -0.001 0.000 0.193 90 D C 1.679 178.099 176.300 0.199 0.000 0.989 90 D CA 1.349 55.414 54.000 0.108 0.000 0.831 90 D CB -0.406 40.362 40.800 -0.053 0.000 0.979 90 D HN 0.507 nan 8.370 nan 0.000 0.449 91 W N 0.563 121.832 121.300 -0.051 0.000 2.364 91 W HA -0.078 4.582 4.660 -0.001 0.000 0.281 91 W C 2.264 178.701 176.519 -0.137 0.000 1.219 91 W CA 0.098 57.352 57.345 -0.151 0.000 1.220 91 W CB -1.382 27.921 29.460 -0.262 0.000 1.127 91 W HN 0.151 nan 8.180 nan 0.000 0.556 92 L N -1.060 120.205 121.223 0.069 0.000 2.201 92 L HA -0.108 4.232 4.340 -0.001 0.000 0.212 92 L C 1.823 178.484 176.870 -0.349 0.000 1.105 92 L CA 1.907 56.633 54.840 -0.190 0.000 0.775 92 L CB -0.734 41.096 42.059 -0.381 0.000 0.913 92 L HN -0.207 nan 8.230 nan 0.000 0.440 93 F N -2.316 117.685 119.950 0.085 0.000 2.559 93 F HA 0.113 4.639 4.527 -0.001 0.000 0.286 93 F C 2.305 178.147 175.800 0.070 0.000 1.108 93 F CA 0.814 58.855 58.000 0.069 0.000 1.436 93 F CB -0.882 38.154 39.000 0.061 0.000 1.130 93 F HN -0.183 nan 8.300 nan 0.000 0.584 94 T N -0.451 114.249 114.554 0.244 0.000 2.770 94 T HA -0.145 4.205 4.350 -0.001 0.000 0.263 94 T C 2.221 176.967 174.700 0.075 0.000 1.039 94 T CA 2.220 64.415 62.100 0.157 0.000 1.142 94 T CB -0.490 68.477 68.868 0.164 0.000 0.868 94 T HN 0.383 nan 8.240 nan 0.000 0.435 95 T N 0.398 114.957 114.554 0.009 0.000 2.833 95 T HA -0.035 4.315 4.350 -0.001 0.000 0.269 95 T C -0.863 173.922 174.700 0.141 0.000 1.054 95 T CA 0.727 62.820 62.100 -0.011 0.000 1.135 95 T CB -1.482 67.246 68.868 -0.233 0.000 0.869 95 T HN 0.311 nan 8.240 nan 0.000 0.466 96 P HA 0.137 nan 4.420 nan 0.000 0.219 96 P C 1.595 178.965 177.300 0.117 0.000 1.150 96 P CA 0.642 63.809 63.100 0.112 0.000 0.814 96 P CB -0.203 31.548 31.700 0.085 0.000 0.787 97 L N -1.734 119.561 121.223 0.119 0.000 2.109 97 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 97 L C 2.326 179.255 176.870 0.099 0.000 1.086 97 L CA 1.106 56.012 54.840 0.111 0.000 0.760 97 L CB -0.901 41.229 42.059 0.118 0.000 0.910 97 L HN -0.044 nan 8.230 nan 0.000 0.437 98 L N -0.951 120.312 121.223 0.065 0.000 2.056 98 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 98 L C 2.443 179.351 176.870 0.063 0.000 1.078 98 L CA 0.610 55.426 54.840 -0.040 0.000 0.749 98 L CB -0.397 41.554 42.059 -0.180 0.000 0.901 98 L HN 0.199 nan 8.230 nan 0.000 0.433 99 L N -0.481 120.810 121.223 0.113 0.000 2.083 99 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 99 L C 2.319 179.263 176.870 0.122 0.000 1.083 99 L CA 1.577 56.478 54.840 0.102 0.000 0.752 99 L CB -0.843 41.288 42.059 0.120 0.000 0.899 99 L HN 0.206 nan 8.230 nan 0.000 0.433 100 L N -0.937 120.357 121.223 0.118 0.000 2.046 100 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 100 L C 2.209 179.173 176.870 0.156 0.000 1.077 100 L CA 1.308 56.212 54.840 0.108 0.000 0.747 100 L CB -0.320 41.788 42.059 0.083 0.000 0.896 100 L HN 0.305 nan 8.230 nan 0.000 0.432 101 D N -0.085 120.447 120.400 0.220 0.000 2.104 101 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 101 D C 2.313 178.835 176.300 0.371 0.000 0.994 101 D CA 1.336 55.550 54.000 0.358 0.000 0.830 101 D CB -0.176 40.888 40.800 0.440 0.000 0.959 101 D HN 0.311 nan 8.370 nan 0.000 0.452 102 L N 0.562 121.970 121.223 0.308 0.000 2.046 102 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 102 L C 2.606 179.672 176.870 0.327 0.000 1.077 102 L CA 1.126 56.162 54.840 0.328 0.000 0.747 102 L CB -0.484 41.708 42.059 0.223 0.000 0.896 102 L HN -0.029 nan 8.230 nan 0.000 0.432 103 A N -0.155 122.793 122.820 0.213 0.000 1.902 103 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 103 A C 2.159 179.806 177.584 0.105 0.000 1.181 103 A CA 1.444 53.560 52.037 0.131 0.000 0.623 103 A CB -0.507 18.541 19.000 0.080 0.000 0.818 103 A HN 0.260 nan 8.150 nan 0.000 0.443 104 L N -1.209 120.098 121.223 0.140 0.000 2.109 104 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 104 L C 2.263 179.266 176.870 0.222 0.000 1.086 104 L CA 1.165 56.073 54.840 0.113 0.000 0.760 104 L CB -0.940 41.111 42.059 -0.014 0.000 0.910 104 L HN 0.348 nan 8.230 nan 0.000 0.437 105 L N -0.653 120.756 121.223 0.311 0.000 2.141 105 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 105 L C 2.331 179.228 176.870 0.046 0.000 1.094 105 L CA 1.832 56.812 54.840 0.232 0.000 0.763 105 L CB -0.831 41.379 42.059 0.252 0.000 0.908 105 L HN 0.230 nan 8.230 nan 0.000 0.437 106 A N -2.143 120.652 122.820 -0.043 0.000 2.132 106 A HA 0.034 4.354 4.320 -0.001 0.000 0.213 106 A C 0.847 178.341 177.584 -0.151 0.000 1.154 106 A CA 0.107 51.975 52.037 -0.281 0.000 0.753 106 A CB -0.043 18.691 19.000 -0.444 0.000 0.826 106 A HN 0.299 nan 8.150 nan 0.000 0.469 107 K N -0.619 119.748 120.400 -0.055 0.000 3.162 107 K HA -0.120 4.200 4.320 -0.001 0.000 0.268 107 K C 0.124 176.692 176.600 -0.054 0.000 1.062 107 K CA 0.893 57.156 56.287 -0.041 0.000 0.769 107 K CB -2.905 29.569 32.500 -0.044 0.000 1.274 107 K HN 0.909 nan 8.250 nan 0.000 0.478 108 V N -1.208 118.676 119.914 -0.049 0.000 3.036 108 V HA 0.374 4.494 4.120 -0.001 0.000 0.308 108 V C 1.089 177.161 176.094 -0.036 0.000 1.070 108 V CA -0.708 61.563 62.300 -0.049 0.000 1.056 108 V CB 1.197 32.993 31.823 -0.045 0.000 1.084 108 V HN 0.316 nan 8.190 nan 0.000 0.471 109 D N 1.965 122.343 120.400 -0.037 0.000 2.361 109 D HA 0.071 4.711 4.640 -0.001 0.000 0.239 109 D C 0.844 177.124 176.300 -0.034 0.000 1.200 109 D CA -0.456 53.524 54.000 -0.033 0.000 0.915 109 D CB 1.040 41.821 40.800 -0.032 0.000 1.170 109 D HN 0.577 nan 8.370 nan 0.000 0.444 110 R N 0.380 120.863 120.500 -0.030 0.000 2.148 110 R HA -0.046 4.293 4.340 -0.001 0.000 0.227 110 R C 2.118 178.395 176.300 -0.038 0.000 1.103 110 R CA 0.523 56.605 56.100 -0.029 0.000 0.983 110 R CB -0.318 29.968 30.300 -0.023 0.000 0.874 110 R HN 0.317 nan 8.270 nan 0.000 0.451 111 V N 0.352 120.242 119.914 -0.041 0.000 2.270 111 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 111 V C 2.533 178.576 176.094 -0.084 0.000 1.043 111 V CA 2.337 64.606 62.300 -0.052 0.000 1.014 111 V CB -0.616 31.183 31.823 -0.041 0.000 0.645 111 V HN 0.409 nan 8.190 nan 0.000 0.447 112 T N -0.363 114.137 114.554 -0.090 0.000 2.759 112 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 112 T C 1.762 176.369 174.700 -0.155 0.000 1.042 112 T CA 1.847 63.861 62.100 -0.144 0.000 1.140 112 T CB -0.359 68.449 68.868 -0.099 0.000 0.864 112 T HN 0.403 nan 8.240 nan 0.000 0.455 113 I N 0.822 121.340 120.570 -0.086 0.000 2.226 113 I HA -0.016 4.153 4.170 -0.001 0.000 0.245 113 I C 2.888 178.967 176.117 -0.062 0.000 1.100 113 I CA 1.278 62.544 61.300 -0.056 0.000 1.374 113 I CB -0.729 37.256 38.000 -0.025 0.000 1.057 113 I HN 0.389 nan 8.210 nan 0.000 0.413 114 G N 0.188 108.948 108.800 -0.066 0.000 2.422 114 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 114 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 114 G C 1.661 176.511 174.900 -0.082 0.000 1.146 114 G CA 1.311 46.377 45.100 -0.056 0.000 0.769 114 G HN 0.287 nan 8.290 nan 0.000 0.547 115 T N 1.027 115.493 114.554 -0.147 0.000 2.777 115 T HA 0.015 4.365 4.350 -0.001 0.000 0.266 115 T C 2.258 176.832 174.700 -0.210 0.000 1.040 115 T CA 0.603 62.577 62.100 -0.210 0.000 1.141 115 T CB -0.166 68.482 68.868 -0.367 0.000 0.868 115 T HN 0.118 nan 8.240 nan 0.000 0.444 116 L N 0.291 121.378 121.223 -0.227 0.000 1.970 116 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 116 L C 2.292 179.175 176.870 0.022 0.000 1.071 116 L CA 1.642 56.432 54.840 -0.083 0.000 0.751 116 L CB -0.342 41.692 42.059 -0.042 0.000 0.889 116 L HN 0.214 nan 8.230 nan 0.000 0.432 117 I N 0.019 120.595 120.570 0.009 0.000 2.286 117 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 117 I C 2.542 178.674 176.117 0.025 0.000 1.115 117 I CA 1.413 62.734 61.300 0.034 0.000 1.392 117 I CB -1.104 36.911 38.000 0.026 0.000 1.065 117 I HN 0.247 nan 8.210 nan 0.000 0.418 118 G N 0.008 108.809 108.800 0.000 0.000 2.433 118 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 118 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 118 G C 1.758 176.668 174.900 0.016 0.000 1.186 118 G CA 1.108 46.206 45.100 -0.003 0.000 0.779 118 G HN 0.290 nan 8.290 nan 0.000 0.543 119 V N 1.124 121.059 119.914 0.035 0.000 2.490 119 V HA -0.154 3.966 4.120 -0.001 0.000 0.250 119 V C 2.377 178.530 176.094 0.099 0.000 1.061 119 V CA 2.247 64.586 62.300 0.065 0.000 1.064 119 V CB -0.402 31.512 31.823 0.152 0.000 0.670 119 V HN 0.480 nan 8.190 nan 0.000 0.461 120 D N 0.219 120.689 120.400 0.117 0.000 2.144 120 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 120 D C 2.116 178.461 176.300 0.075 0.000 0.978 120 D CA 1.337 55.418 54.000 0.135 0.000 0.833 120 D CB -0.094 40.800 40.800 0.157 0.000 0.961 120 D HN 0.378 nan 8.370 nan 0.000 0.470 121 A N 0.448 123.292 122.820 0.040 0.000 1.930 121 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 121 A C 2.141 179.738 177.584 0.022 0.000 1.175 121 A CA 0.690 52.728 52.037 0.002 0.000 0.627 121 A CB -0.733 18.252 19.000 -0.025 0.000 0.815 121 A HN 0.407 nan 8.150 nan 0.000 0.443 122 L N -0.491 120.757 121.223 0.041 0.000 2.131 122 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 122 L C 2.312 179.235 176.870 0.089 0.000 1.092 122 L CA 2.476 57.356 54.840 0.066 0.000 0.759 122 L CB -0.683 41.413 42.059 0.060 0.000 0.903 122 L HN 0.637 nan 8.230 nan 0.000 0.435 123 M N -0.829 118.818 119.600 0.079 0.000 2.086 123 M HA -0.227 4.253 4.480 -0.001 0.000 0.261 123 M C 2.036 178.373 176.300 0.061 0.000 1.067 123 M CA 1.727 57.070 55.300 0.072 0.000 1.116 123 M CB 0.003 32.659 32.600 0.092 0.000 1.348 123 M HN 0.120 nan 8.290 nan 0.000 0.407 124 I N -0.306 120.309 120.570 0.075 0.000 2.233 124 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 124 I C 2.592 178.801 176.117 0.152 0.000 1.093 124 I CA 1.047 62.443 61.300 0.159 0.000 1.380 124 I CB -1.694 36.400 38.000 0.157 0.000 1.067 124 I HN 0.280 nan 8.210 nan 0.000 0.413 125 V N 1.577 121.526 119.914 0.057 0.000 2.343 125 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 125 V C 2.682 178.724 176.094 -0.088 0.000 1.051 125 V CA 2.925 65.213 62.300 -0.020 0.000 1.036 125 V CB -0.685 31.118 31.823 -0.034 0.000 0.654 125 V HN 0.646 nan 8.190 nan 0.000 0.451 126 T N -2.043 112.507 114.554 -0.007 0.000 2.777 126 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 126 T C 2.037 176.705 174.700 -0.052 0.000 1.040 126 T CA 1.379 63.477 62.100 -0.003 0.000 1.141 126 T CB -1.285 67.777 68.868 0.323 0.000 0.868 126 T HN 0.591 nan 8.240 nan 0.000 0.444 127 G N 1.354 110.150 108.800 -0.005 0.000 2.462 127 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.220 127 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.220 127 G C 1.454 176.305 174.900 -0.081 0.000 1.121 127 G CA 0.977 46.059 45.100 -0.030 0.000 0.758 127 G HN 0.488 nan 8.290 nan 0.000 0.559 128 L N 0.615 121.672 121.223 -0.277 0.000 2.044 128 L HA 0.173 4.512 4.340 -0.001 0.000 0.205 128 L C 2.658 179.285 176.870 -0.406 0.000 1.075 128 L CA 1.236 55.675 54.840 -0.668 0.000 0.747 128 L CB -0.422 41.340 42.059 -0.495 0.000 0.903 128 L HN 0.237 nan 8.230 nan 0.000 0.435 129 I N -0.224 120.091 120.570 -0.425 0.000 2.208 129 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 129 I C 2.469 178.307 176.117 -0.466 0.000 1.097 129 I CA 1.386 62.327 61.300 -0.598 0.000 1.363 129 I CB -1.192 36.100 38.000 -1.178 0.000 1.051 129 I HN 0.456 nan 8.210 nan 0.000 0.413 130 G N 0.566 109.216 108.800 -0.249 0.000 2.433 130 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 130 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 130 G C 1.880 176.996 174.900 0.361 0.000 1.186 130 G CA 0.838 46.071 45.100 0.222 0.000 0.779 130 G HN 0.495 nan 8.290 nan 0.000 0.543 131 A N 0.495 123.559 122.820 0.405 0.000 1.986 131 A HA 0.029 4.348 4.320 -0.001 0.000 0.220 131 A C 2.252 179.884 177.584 0.081 0.000 1.171 131 A CA 1.302 53.546 52.037 0.345 0.000 0.640 131 A CB -0.351 18.804 19.000 0.259 0.000 0.811 131 A HN 0.389 nan 8.150 nan 0.000 0.451 132 L N -0.049 121.168 121.223 -0.010 0.000 2.591 132 L HA 0.084 4.423 4.340 -0.001 0.000 0.228 132 L C 0.273 177.143 176.870 -0.000 0.000 1.133 132 L CA -0.299 54.513 54.840 -0.047 0.000 0.880 132 L CB -0.165 41.842 42.059 -0.087 0.000 1.033 132 L HN 0.123 nan 8.230 nan 0.000 0.450 133 S N -0.134 115.608 115.700 0.069 0.000 2.537 133 S HA 0.219 4.689 4.470 -0.001 0.000 0.275 133 S C 1.023 175.682 174.600 0.099 0.000 1.272 133 S CA -0.702 57.570 58.200 0.121 0.000 1.050 133 S CB 1.722 65.074 63.200 0.254 0.000 0.961 133 S HN 0.137 nan 8.310 nan 0.000 0.496 134 K N 1.325 121.772 120.400 0.079 0.000 2.076 134 K HA -0.023 4.297 4.320 -0.001 0.000 0.204 134 K C 1.124 177.760 176.600 0.059 0.000 1.051 134 K CA 0.914 57.232 56.287 0.052 0.000 0.949 134 K CB -0.429 32.095 32.500 0.039 0.000 0.726 134 K HN 0.775 nan 8.250 nan 0.000 0.443 135 T N -0.042 114.562 114.554 0.083 0.000 2.875 135 T HA 0.206 4.556 4.350 -0.001 0.000 0.284 135 T C -1.875 172.889 174.700 0.107 0.000 0.995 135 T CA -1.988 60.158 62.100 0.078 0.000 1.060 135 T CB 1.864 70.775 68.868 0.071 0.000 0.967 135 T HN -0.141 nan 8.240 nan 0.000 0.476 136 P HA -0.074 nan 4.420 nan 0.000 0.225 136 P C 1.381 178.769 177.300 0.147 0.000 1.148 136 P CA 0.290 63.452 63.100 0.103 0.000 0.779 136 P CB 0.151 31.881 31.700 0.051 0.000 0.780 137 L N -0.086 121.211 121.223 0.123 0.000 2.131 137 L HA 0.119 4.458 4.340 -0.001 0.000 0.206 137 L C 2.514 179.496 176.870 0.187 0.000 1.087 137 L CA 1.576 56.497 54.840 0.134 0.000 0.767 137 L CB -1.315 40.790 42.059 0.077 0.000 0.917 137 L HN -0.113 nan 8.230 nan 0.000 0.441 138 A N -0.484 122.444 122.820 0.180 0.000 1.898 138 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 138 A C 2.395 180.186 177.584 0.345 0.000 1.181 138 A CA 1.394 53.559 52.037 0.213 0.000 0.620 138 A CB -0.496 18.654 19.000 0.250 0.000 0.819 138 A HN 0.426 nan 8.150 nan 0.000 0.442 139 R N -2.173 118.555 120.500 0.380 0.000 2.152 139 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 139 R C 2.005 178.632 176.300 0.546 0.000 1.117 139 R CA 1.656 58.069 56.100 0.521 0.000 0.981 139 R CB -0.378 30.196 30.300 0.457 0.000 0.870 139 R HN 0.769 nan 8.270 nan 0.000 0.451 140 Y N 0.797 121.286 120.300 0.315 0.000 2.314 140 Y HA -0.067 4.483 4.550 -0.001 0.000 0.294 140 Y C 2.088 178.189 175.900 0.334 0.000 1.119 140 Y CA 1.273 59.557 58.100 0.306 0.000 1.179 140 Y CB -0.042 38.509 38.460 0.152 0.000 1.025 140 Y HN -0.142 nan 8.280 nan 0.000 0.541 141 T N -0.068 114.581 114.554 0.158 0.000 2.674 141 T HA -0.239 4.110 4.350 -0.001 0.000 0.265 141 T C 1.379 175.995 174.700 -0.140 0.000 1.039 141 T CA 2.149 64.207 62.100 -0.070 0.000 1.150 141 T CB -0.666 68.055 68.868 -0.245 0.000 0.864 141 T HN 0.569 nan 8.240 nan 0.000 0.427 142 W N -0.233 121.113 121.300 0.078 0.000 2.402 142 W HA 0.030 4.689 4.660 -0.001 0.000 0.286 142 W C 2.210 178.748 176.519 0.032 0.000 1.221 142 W CA -0.258 57.114 57.345 0.044 0.000 1.257 142 W CB -0.321 29.164 29.460 0.041 0.000 1.120 142 W HN 0.372 nan 8.180 nan 0.000 0.551 143 W N 0.240 121.542 121.300 0.003 0.000 2.381 143 W HA -0.158 4.501 4.660 -0.001 0.000 0.301 143 W C 2.199 178.607 176.519 -0.186 0.000 1.205 143 W CA 1.251 58.467 57.345 -0.215 0.000 1.285 143 W CB -0.534 28.810 29.460 -0.193 0.000 1.133 143 W HN -0.250 nan 8.180 nan 0.000 0.521 144 L N 0.000 121.167 121.223 -0.094 0.000 2.056 144 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 144 L C 2.247 179.032 176.870 -0.143 0.000 1.078 144 L CA 1.826 56.516 54.840 -0.249 0.000 0.749 144 L CB -1.337 40.571 42.059 -0.252 0.000 0.901 144 L HN 0.038 nan 8.230 nan 0.000 0.433 145 F N 0.259 120.113 119.950 -0.160 0.000 2.161 145 F HA -0.241 4.286 4.527 -0.001 0.000 0.300 145 F C 3.027 178.792 175.800 -0.059 0.000 1.089 145 F CA 1.849 59.809 58.000 -0.067 0.000 1.282 145 F CB -0.257 38.751 39.000 0.012 0.000 1.010 145 F HN 0.116 nan 8.300 nan 0.000 0.485 146 S N -1.402 114.320 115.700 0.037 0.000 2.377 146 S HA -0.132 4.338 4.470 -0.001 0.000 0.223 146 S C 2.015 176.496 174.600 -0.198 0.000 1.030 146 S CA 1.712 59.866 58.200 -0.077 0.000 0.970 146 S CB -0.488 62.620 63.200 -0.154 0.000 0.830 146 S HN 0.390 nan 8.310 nan 0.000 0.473 147 T N 2.183 116.464 114.554 -0.455 0.000 2.962 147 T HA 0.105 4.455 4.350 -0.001 0.000 0.270 147 T C 1.592 176.212 174.700 -0.133 0.000 1.088 147 T CA 1.022 62.873 62.100 -0.414 0.000 1.127 147 T CB -0.232 68.091 68.868 -0.908 0.000 0.883 147 T HN 0.376 nan 8.240 nan 0.000 0.493 148 I N 1.194 121.678 120.570 -0.142 0.000 2.193 148 I HA -0.097 4.073 4.170 -0.001 0.000 0.240 148 I C 2.939 179.121 176.117 0.109 0.000 1.084 148 I CA 0.938 62.208 61.300 -0.049 0.000 1.365 148 I CB -0.490 37.452 38.000 -0.096 0.000 1.064 148 I HN 0.167 nan 8.210 nan 0.000 0.410 149 A N 0.831 123.691 122.820 0.067 0.000 1.917 149 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 149 A C 2.248 179.961 177.584 0.215 0.000 1.182 149 A CA 1.795 53.914 52.037 0.138 0.000 0.633 149 A CB -1.086 17.947 19.000 0.054 0.000 0.819 149 A HN 0.486 nan 8.150 nan 0.000 0.448 150 F N 0.162 120.124 119.950 0.019 0.000 2.134 150 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 150 F C 1.684 177.501 175.800 0.028 0.000 1.097 150 F CA 1.379 59.399 58.000 0.033 0.000 1.264 150 F CB -0.332 38.650 39.000 -0.030 0.000 1.001 150 F HN 0.130 nan 8.300 nan 0.000 0.479 151 L N -0.746 120.366 121.223 -0.185 0.000 2.131 151 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 151 L C 2.252 178.912 176.870 -0.351 0.000 1.092 151 L CA 1.562 56.192 54.840 -0.350 0.000 0.759 151 L CB -1.432 40.464 42.059 -0.271 0.000 0.903 151 L HN 0.100 nan 8.230 nan 0.000 0.435 152 F N -1.545 118.273 119.950 -0.220 0.000 2.186 152 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 152 F C 2.345 178.030 175.800 -0.191 0.000 1.090 152 F CA 0.979 58.834 58.000 -0.242 0.000 1.307 152 F CB -0.405 38.513 39.000 -0.136 0.000 1.019 152 F HN -0.185 nan 8.300 nan 0.000 0.489 153 V N -0.240 119.734 119.914 0.099 0.000 2.233 153 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 153 V C 2.309 178.349 176.094 -0.090 0.000 1.050 153 V CA 1.516 63.880 62.300 0.107 0.000 1.010 153 V CB -0.669 31.213 31.823 0.099 0.000 0.637 153 V HN 0.178 nan 8.190 nan 0.000 0.444 154 L N -0.966 120.051 121.223 -0.342 0.000 2.081 154 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 154 L C 2.239 178.979 176.870 -0.217 0.000 1.080 154 L CA 2.061 56.685 54.840 -0.359 0.000 0.754 154 L CB -1.193 40.556 42.059 -0.517 0.000 0.893 154 L HN 0.534 nan 8.230 nan 0.000 0.433 155 Y N -1.185 118.902 120.300 -0.354 0.000 2.114 155 Y HA -0.348 4.202 4.550 -0.001 0.000 0.284 155 Y C 2.441 178.199 175.900 -0.237 0.000 1.143 155 Y CA 1.776 59.656 58.100 -0.367 0.000 1.135 155 Y CB -0.419 37.691 38.460 -0.584 0.000 0.980 155 Y HN 0.184 nan 8.280 nan 0.000 0.499 156 Y N -0.614 119.568 120.300 -0.197 0.000 2.333 156 Y HA -0.198 4.352 4.550 -0.001 0.000 0.290 156 Y C 2.178 177.980 175.900 -0.163 0.000 1.144 156 Y CA 0.860 58.822 58.100 -0.231 0.000 1.228 156 Y CB -0.787 37.661 38.460 -0.019 0.000 0.985 156 Y HN 0.226 nan 8.280 nan 0.000 0.542 157 L N -0.590 120.639 121.223 0.011 0.000 2.044 157 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 157 L C 1.930 178.812 176.870 0.020 0.000 1.075 157 L CA 1.617 56.470 54.840 0.021 0.000 0.747 157 L CB -0.829 41.171 42.059 -0.099 0.000 0.903 157 L HN 0.200 nan 8.230 nan 0.000 0.435 158 L N -1.684 119.482 121.223 -0.095 0.000 2.554 158 L HA -0.034 4.305 4.340 -0.001 0.000 0.226 158 L C 1.794 178.600 176.870 -0.107 0.000 1.137 158 L CA 0.948 55.739 54.840 -0.082 0.000 0.863 158 L CB -0.687 41.305 42.059 -0.112 0.000 0.985 158 L HN 0.459 nan 8.230 nan 0.000 0.451 159 T N -6.226 108.205 114.554 -0.205 0.000 3.478 159 T HA 0.099 4.449 4.350 -0.001 0.000 0.223 159 T C 1.828 176.445 174.700 -0.138 0.000 0.958 159 T CA 0.509 62.477 62.100 -0.220 0.000 1.324 159 T CB -0.226 68.375 68.868 -0.445 0.000 1.262 159 T HN -0.018 nan 8.240 nan 0.000 0.379 160 S N 2.441 118.055 115.700 -0.145 0.000 2.398 160 S HA -0.037 4.432 4.470 -0.001 0.000 0.220 160 S C 2.145 176.708 174.600 -0.063 0.000 1.038 160 S CA 1.441 59.602 58.200 -0.065 0.000 1.080 160 S CB -0.898 62.298 63.200 -0.007 0.000 1.039 160 S HN 0.300 nan 8.310 nan 0.000 0.419 161 L N 1.435 122.650 121.223 -0.013 0.000 1.990 161 L HA -0.158 4.182 4.340 -0.001 0.000 0.213 161 L C 2.688 179.400 176.870 -0.264 0.000 1.072 161 L CA 1.863 56.674 54.840 -0.048 0.000 0.755 161 L CB -1.238 40.956 42.059 0.225 0.000 0.889 161 L HN 0.381 nan 8.230 nan 0.000 0.432 162 R N 0.149 120.639 120.500 -0.017 0.000 2.091 162 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 162 R C 2.582 178.788 176.300 -0.156 0.000 1.136 162 R CA 1.975 58.059 56.100 -0.027 0.000 0.959 162 R CB -0.061 30.356 30.300 0.194 0.000 0.856 162 R HN 0.511 nan 8.270 nan 0.000 0.437 163 S N -0.472 115.161 115.700 -0.112 0.000 2.423 163 S HA -0.014 4.455 4.470 -0.001 0.000 0.231 163 S C 2.032 176.551 174.600 -0.134 0.000 1.014 163 S CA 0.756 58.895 58.200 -0.101 0.000 0.965 163 S CB 0.032 63.188 63.200 -0.072 0.000 0.785 163 S HN 0.448 nan 8.310 nan 0.000 0.495 164 A N 1.713 124.427 122.820 -0.177 0.000 1.930 164 A HA 0.538 4.858 4.320 -0.001 0.000 0.215 164 A C 2.469 179.909 177.584 -0.240 0.000 1.176 164 A CA 1.176 53.108 52.037 -0.176 0.000 0.632 164 A CB -1.280 17.622 19.000 -0.163 0.000 0.819 164 A HN 0.844 nan 8.150 nan 0.000 0.445 165 A N -0.106 122.465 122.820 -0.414 0.000 2.067 165 A HA 0.249 4.569 4.320 -0.001 0.000 0.219 165 A C 2.349 179.777 177.584 -0.259 0.000 1.158 165 A CA 1.626 53.373 52.037 -0.484 0.000 0.661 165 A CB -0.738 17.596 19.000 -1.111 0.000 0.801 165 A HN 0.947 nan 8.150 nan 0.000 0.452 166 A N 0.222 122.925 122.820 -0.196 0.000 1.972 166 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 166 A C 2.023 179.555 177.584 -0.086 0.000 1.169 166 A CA 1.645 53.618 52.037 -0.106 0.000 0.635 166 A CB -0.349 18.603 19.000 -0.079 0.000 0.810 166 A HN 0.549 nan 8.150 nan 0.000 0.446 167 K N -0.630 119.713 120.400 -0.096 0.000 2.365 167 K HA 0.004 4.324 4.320 -0.001 0.000 0.199 167 K C 0.842 177.403 176.600 -0.066 0.000 1.045 167 K CA 0.166 56.410 56.287 -0.072 0.000 0.962 167 K CB 0.027 32.485 32.500 -0.069 0.000 0.759 167 K HN 0.303 nan 8.250 nan 0.000 0.469 168 R N 1.257 121.708 120.500 -0.083 0.000 2.697 168 R HA 0.096 4.435 4.340 -0.001 0.000 0.262 168 R C 0.963 177.234 176.300 -0.050 0.000 1.255 168 R CA 0.076 56.137 56.100 -0.065 0.000 1.136 168 R CB -0.019 30.234 30.300 -0.078 0.000 1.169 168 R HN 0.100 nan 8.270 nan 0.000 0.594 169 S N -0.745 114.932 115.700 -0.039 0.000 2.655 169 S HA 0.040 4.509 4.470 -0.001 0.000 0.265 169 S C 1.116 175.699 174.600 -0.029 0.000 1.240 169 S CA -0.612 57.569 58.200 -0.030 0.000 0.986 169 S CB 1.161 64.346 63.200 -0.025 0.000 0.985 169 S HN 0.631 nan 8.310 nan 0.000 0.562 170 E N 0.503 120.689 120.200 -0.024 0.000 2.077 170 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 170 E C 1.762 178.350 176.600 -0.021 0.000 0.989 170 E CA 1.470 57.858 56.400 -0.020 0.000 0.800 170 E CB -0.239 29.450 29.700 -0.018 0.000 0.746 170 E HN 0.859 nan 8.360 nan 0.000 0.452 171 E N -0.249 119.936 120.200 -0.025 0.000 2.058 171 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 171 E C 2.148 178.725 176.600 -0.038 0.000 0.997 171 E CA 1.671 58.051 56.400 -0.033 0.000 0.801 171 E CB 0.188 29.868 29.700 -0.034 0.000 0.746 171 E HN 0.159 nan 8.360 nan 0.000 0.450 172 V N 1.684 121.577 119.914 -0.035 0.000 2.323 172 V HA -0.238 3.881 4.120 -0.001 0.000 0.244 172 V C 2.421 178.517 176.094 0.004 0.000 1.041 172 V CA 2.157 64.437 62.300 -0.032 0.000 1.025 172 V CB -0.762 31.040 31.823 -0.034 0.000 0.656 172 V HN 0.355 nan 8.190 nan 0.000 0.451 173 R N 0.708 121.208 120.500 -0.001 0.000 2.189 173 R HA -0.091 4.248 4.340 -0.001 0.000 0.223 173 R C 2.320 178.665 176.300 0.075 0.000 1.092 173 R CA 1.545 57.669 56.100 0.040 0.000 0.989 173 R CB -0.695 29.600 30.300 -0.009 0.000 0.876 173 R HN 0.433 nan 8.270 nan 0.000 0.457 174 S N 0.278 115.991 115.700 0.022 0.000 2.383 174 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 174 S C 1.592 176.184 174.600 -0.013 0.000 1.026 174 S CA 1.564 59.766 58.200 0.003 0.000 0.981 174 S CB -0.203 62.986 63.200 -0.018 0.000 0.818 174 S HN 0.505 nan 8.310 nan 0.000 0.472 175 T N 1.198 115.737 114.554 -0.025 0.000 2.896 175 T HA 0.084 4.434 4.350 -0.001 0.000 0.263 175 T C 1.282 175.937 174.700 -0.074 0.000 1.050 175 T CA 0.966 63.017 62.100 -0.082 0.000 1.140 175 T CB -0.435 68.356 68.868 -0.127 0.000 0.877 175 T HN 0.511 nan 8.240 nan 0.000 0.457 176 F N 2.787 122.664 119.950 -0.122 0.000 2.069 176 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 176 F C 1.913 177.660 175.800 -0.089 0.000 1.113 176 F CA 1.438 59.378 58.000 -0.100 0.000 1.214 176 F CB -0.655 38.303 39.000 -0.071 0.000 0.978 176 F HN 0.145 nan 8.300 nan 0.000 0.474 177 N N -0.814 117.882 118.700 -0.006 0.000 2.069 177 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 177 N C 1.669 177.078 175.510 -0.168 0.000 1.031 177 N CA 1.936 54.932 53.050 -0.091 0.000 0.852 177 N CB -0.429 38.074 38.487 0.027 0.000 1.018 177 N HN 0.283 nan 8.380 nan 0.000 0.423 178 T N 1.614 116.090 114.554 -0.129 0.000 2.684 178 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 178 T C 1.966 176.559 174.700 -0.178 0.000 1.036 178 T CA 0.944 62.967 62.100 -0.128 0.000 1.148 178 T CB -0.336 68.464 68.868 -0.113 0.000 0.863 178 T HN 0.160 nan 8.240 nan 0.000 0.436 179 L N 0.518 121.582 121.223 -0.264 0.000 2.201 179 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 179 L C 2.784 179.502 176.870 -0.253 0.000 1.105 179 L CA 1.001 55.659 54.840 -0.303 0.000 0.775 179 L CB -0.720 41.061 42.059 -0.463 0.000 0.913 179 L HN 0.292 nan 8.230 nan 0.000 0.440 180 T N -0.446 113.860 114.554 -0.413 0.000 2.942 180 T HA -0.008 4.342 4.350 -0.001 0.000 0.265 180 T C 1.986 176.529 174.700 -0.261 0.000 1.062 180 T CA 1.003 62.837 62.100 -0.443 0.000 1.139 180 T CB 0.040 68.481 68.868 -0.712 0.000 0.883 180 T HN 0.403 nan 8.240 nan 0.000 0.468 181 A N 1.368 124.075 122.820 -0.189 0.000 1.897 181 A HA 0.077 4.397 4.320 -0.001 0.000 0.215 181 A C 2.176 179.724 177.584 -0.060 0.000 1.181 181 A CA 0.942 52.916 52.037 -0.105 0.000 0.620 181 A CB -0.725 18.230 19.000 -0.075 0.000 0.821 181 A HN 0.393 nan 8.150 nan 0.000 0.443 182 L N 0.173 121.366 121.223 -0.049 0.000 1.989 182 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 182 L C 2.388 179.289 176.870 0.051 0.000 1.071 182 L CA 2.125 56.984 54.840 0.032 0.000 0.749 182 L CB -0.645 41.454 42.059 0.066 0.000 0.890 182 L HN 0.158 nan 8.230 nan 0.000 0.431 183 V N 0.202 120.078 119.914 -0.062 0.000 2.287 183 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 183 V C 2.824 178.807 176.094 -0.185 0.000 1.053 183 V CA 1.735 63.838 62.300 -0.329 0.000 1.027 183 V CB -1.519 29.884 31.823 -0.700 0.000 0.646 183 V HN 0.644 nan 8.190 nan 0.000 0.447 184 A N -0.426 122.321 122.820 -0.122 0.000 1.883 184 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 184 A C 2.495 180.157 177.584 0.130 0.000 1.186 184 A CA 2.447 54.477 52.037 -0.012 0.000 0.624 184 A CB -0.838 18.124 19.000 -0.063 0.000 0.822 184 A HN 0.387 nan 8.150 nan 0.000 0.444 185 V N -0.834 119.143 119.914 0.105 0.000 2.283 185 V HA -0.124 3.995 4.120 -0.001 0.000 0.243 185 V C 2.303 178.520 176.094 0.204 0.000 1.039 185 V CA 2.166 64.548 62.300 0.136 0.000 1.016 185 V CB -0.407 31.470 31.823 0.090 0.000 0.650 185 V HN 0.472 nan 8.190 nan 0.000 0.449 186 L N -0.451 120.919 121.223 0.244 0.000 1.989 186 L HA -0.143 4.196 4.340 -0.001 0.000 0.211 186 L C 2.167 179.333 176.870 0.493 0.000 1.071 186 L CA 2.546 57.588 54.840 0.336 0.000 0.749 186 L CB -0.924 41.372 42.059 0.395 0.000 0.890 186 L HN 0.539 nan 8.230 nan 0.000 0.431 187 W N -0.484 120.923 121.300 0.178 0.000 2.392 187 W HA -0.086 4.574 4.660 -0.001 0.000 0.279 187 W C 2.571 179.083 176.519 -0.011 0.000 1.225 187 W CA 1.437 58.828 57.345 0.076 0.000 1.233 187 W CB -1.542 27.969 29.460 0.085 0.000 1.122 187 W HN 0.098 nan 8.180 nan 0.000 0.561 188 T N -0.225 114.547 114.554 0.363 0.000 2.962 188 T HA -0.062 4.288 4.350 -0.001 0.000 0.270 188 T C 1.955 176.746 174.700 0.151 0.000 1.088 188 T CA 1.371 63.613 62.100 0.236 0.000 1.127 188 T CB -0.350 68.700 68.868 0.302 0.000 0.883 188 T HN 0.157 nan 8.240 nan 0.000 0.493 189 A N -0.116 122.802 122.820 0.163 0.000 2.119 189 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 189 A C 1.742 179.321 177.584 -0.008 0.000 1.153 189 A CA 0.735 52.801 52.037 0.048 0.000 0.692 189 A CB -0.615 18.362 19.000 -0.037 0.000 0.799 189 A HN 0.506 nan 8.150 nan 0.000 0.458 190 Y N 0.721 120.986 120.300 -0.058 0.000 2.153 190 Y HA -0.075 4.474 4.550 -0.001 0.000 0.289 190 Y C 0.043 176.039 175.900 0.161 0.000 1.127 190 Y CA 1.761 59.872 58.100 0.018 0.000 1.131 190 Y CB -1.341 36.967 38.460 -0.252 0.000 0.995 190 Y HN 0.297 nan 8.280 nan 0.000 0.505 191 P HA -0.156 nan 4.420 nan 0.000 0.218 191 P C 1.484 179.151 177.300 0.611 0.000 1.149 191 P CA 1.703 65.027 63.100 0.374 0.000 0.817 191 P CB -0.017 31.731 31.700 0.080 0.000 0.785 192 I N -0.569 120.220 120.570 0.365 0.000 2.133 192 I HA -0.224 3.945 4.170 -0.001 0.000 0.238 192 I C 2.547 178.786 176.117 0.203 0.000 1.074 192 I CA 1.025 62.489 61.300 0.274 0.000 1.342 192 I CB -0.860 37.235 38.000 0.158 0.000 1.053 192 I HN -0.096 nan 8.210 nan 0.000 0.404 193 L N 0.168 121.448 121.223 0.095 0.000 2.079 193 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 193 L C 2.172 179.131 176.870 0.148 0.000 1.081 193 L CA 1.789 56.600 54.840 -0.048 0.000 0.752 193 L CB -0.818 40.986 42.059 -0.426 0.000 0.896 193 L HN 0.341 nan 8.230 nan 0.000 0.433 194 W N -0.104 121.327 121.300 0.218 0.000 2.355 194 W HA -0.197 4.463 4.660 -0.001 0.000 0.309 194 W C 2.482 179.122 176.519 0.202 0.000 1.206 194 W CA 2.080 59.643 57.345 0.364 0.000 1.284 194 W CB -0.107 29.664 29.460 0.518 0.000 1.145 194 W HN 0.194 nan 8.180 nan 0.000 0.502 195 I N 0.615 121.505 120.570 0.533 0.000 2.546 195 I HA -0.198 3.971 4.170 -0.001 0.000 0.255 195 I C 1.943 178.063 176.117 0.006 0.000 1.163 195 I CA 1.565 62.968 61.300 0.171 0.000 1.457 195 I CB -0.190 37.715 38.000 -0.158 0.000 1.092 195 I HN 0.014 nan 8.210 nan 0.000 0.434 196 V N -1.889 118.042 119.914 0.029 0.000 3.354 196 V HA 0.353 4.472 4.120 -0.001 0.000 0.258 196 V C 1.442 177.508 176.094 -0.048 0.000 1.159 196 V CA 0.480 62.768 62.300 -0.020 0.000 1.125 196 V CB -1.286 30.530 31.823 -0.012 0.000 0.774 196 V HN 0.256 nan 8.190 nan 0.000 0.464 197 G N 1.424 110.193 108.800 -0.053 0.000 2.514 197 G HA2 0.202 4.161 3.960 -0.001 0.000 0.245 197 G HA3 0.202 4.161 3.960 -0.001 0.000 0.245 197 G C 1.178 176.009 174.900 -0.116 0.000 1.488 197 G CA 0.773 45.828 45.100 -0.076 0.000 1.063 197 G HN 0.562 nan 8.290 nan 0.000 0.557 198 T N -2.114 112.371 114.554 -0.114 0.000 3.051 198 T HA 0.009 4.359 4.350 -0.001 0.000 0.269 198 T C 1.441 176.009 174.700 -0.220 0.000 1.127 198 T CA 1.617 63.640 62.100 -0.128 0.000 1.107 198 T CB 0.034 68.852 68.868 -0.083 0.000 0.898 198 T HN 0.367 nan 8.240 nan 0.000 0.517 199 E N 0.588 120.548 120.200 -0.400 0.000 2.447 199 E HA 0.249 4.598 4.350 -0.001 0.000 0.195 199 E C 1.497 177.844 176.600 -0.422 0.000 1.028 199 E CA 0.561 56.595 56.400 -0.611 0.000 0.876 199 E CB 0.516 29.291 29.700 -1.542 0.000 0.885 199 E HN 0.714 nan 8.360 nan 0.000 0.500 200 G N 0.386 109.022 108.800 -0.273 0.000 2.844 200 G HA2 0.316 4.275 3.960 -0.001 0.000 0.204 200 G HA3 0.316 4.275 3.960 -0.001 0.000 0.204 200 G C 1.202 176.049 174.900 -0.089 0.000 1.815 200 G CA 0.304 45.324 45.100 -0.134 0.000 0.739 200 G HN 0.150 nan 8.290 nan 0.000 0.807 201 A N -0.644 122.133 122.820 -0.072 0.000 1.978 201 A HA 0.338 4.657 4.320 -0.001 0.000 0.220 201 A C 2.201 179.754 177.584 -0.052 0.000 1.170 201 A CA 2.189 54.194 52.037 -0.054 0.000 0.636 201 A CB -1.019 17.954 19.000 -0.045 0.000 0.810 201 A HN 2.320 nan 8.150 nan 0.000 0.448 202 G N -1.768 106.995 108.800 -0.062 0.000 2.143 202 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 202 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 202 G C 0.961 175.835 174.900 -0.042 0.000 0.991 202 G CA 0.926 45.993 45.100 -0.054 0.000 0.689 202 G HN 1.588 nan 8.290 nan 0.000 0.522 203 V N -2.768 117.121 119.914 -0.041 0.000 3.241 203 V HA 0.413 4.533 4.120 -0.001 0.000 0.269 203 V C 0.993 177.064 176.094 -0.038 0.000 1.151 203 V CA 1.007 63.286 62.300 -0.035 0.000 1.158 203 V CB -0.122 31.681 31.823 -0.034 0.000 0.764 203 V HN 0.673 nan 8.190 nan 0.000 0.508 204 V N 0.258 120.146 119.914 -0.043 0.000 2.686 204 V HA 0.817 4.937 4.120 -0.001 0.000 0.306 204 V C 0.662 176.737 176.094 -0.031 0.000 1.065 204 V CA -0.039 62.235 62.300 -0.044 0.000 0.894 204 V CB 1.348 33.131 31.823 -0.067 0.000 1.004 204 V HN 0.399 nan 8.190 nan 0.000 0.424 205 G N 1.394 110.186 108.800 -0.014 0.000 2.580 205 G HA2 0.431 4.391 3.960 -0.001 0.000 0.278 205 G HA3 0.431 4.391 3.960 -0.001 0.000 0.278 205 G C 0.680 175.594 174.900 0.023 0.000 1.212 205 G CA -0.480 44.622 45.100 0.003 0.000 0.939 205 G HN 0.718 nan 8.290 nan 0.000 0.513 206 L N 1.044 122.291 121.223 0.040 0.000 2.189 206 L HA -0.009 4.331 4.340 -0.001 0.000 0.214 206 L C 2.552 179.498 176.870 0.127 0.000 1.097 206 L CA 2.698 57.586 54.840 0.080 0.000 0.764 206 L CB -0.689 41.414 42.059 0.074 0.000 0.900 206 L HN 0.620 nan 8.230 nan 0.000 0.436 207 G N -0.454 108.425 108.800 0.130 0.000 2.556 207 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.215 207 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.215 207 G C 1.446 176.415 174.900 0.115 0.000 1.258 207 G CA 0.706 45.940 45.100 0.222 0.000 0.811 207 G HN 0.274 nan 8.290 nan 0.000 0.557 208 I N 1.626 122.208 120.570 0.019 0.000 2.315 208 I HA -0.176 3.994 4.170 -0.001 0.000 0.251 208 I C 2.466 178.471 176.117 -0.186 0.000 1.125 208 I CA 1.433 62.651 61.300 -0.138 0.000 1.392 208 I CB -1.063 36.880 38.000 -0.095 0.000 1.065 208 I HN 0.448 nan 8.210 nan 0.000 0.424 209 E N 0.779 120.928 120.200 -0.084 0.000 2.031 209 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 209 E C 2.054 178.656 176.600 0.003 0.000 0.994 209 E CA 2.090 58.441 56.400 -0.083 0.000 0.800 209 E CB 0.081 29.800 29.700 0.032 0.000 0.752 209 E HN 0.395 nan 8.360 nan 0.000 0.447 210 T N 2.475 117.089 114.554 0.101 0.000 2.759 210 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 210 T C 1.677 176.382 174.700 0.009 0.000 1.042 210 T CA 1.092 63.292 62.100 0.167 0.000 1.140 210 T CB -0.198 68.807 68.868 0.228 0.000 0.864 210 T HN 0.195 nan 8.240 nan 0.000 0.455 211 L N 1.193 122.194 121.223 -0.370 0.000 2.072 211 L HA 0.088 4.427 4.340 -0.001 0.000 0.205 211 L C 2.575 179.227 176.870 -0.364 0.000 1.079 211 L CA 2.073 56.484 54.840 -0.715 0.000 0.752 211 L CB -1.454 39.688 42.059 -1.528 0.000 0.906 211 L HN 0.265 nan 8.230 nan 0.000 0.436 212 A N -0.313 122.318 122.820 -0.315 0.000 1.898 212 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 212 A C 1.980 179.420 177.584 -0.241 0.000 1.181 212 A CA 1.402 53.258 52.037 -0.302 0.000 0.620 212 A CB -0.869 17.902 19.000 -0.381 0.000 0.819 212 A HN 0.427 nan 8.150 nan 0.000 0.442 213 F N -0.699 119.196 119.950 -0.092 0.000 2.134 213 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 213 F C 2.496 178.349 175.800 0.088 0.000 1.097 213 F CA 1.542 59.530 58.000 -0.020 0.000 1.264 213 F CB -0.397 38.675 39.000 0.120 0.000 1.001 213 F HN 0.197 nan 8.300 nan 0.000 0.479 214 M N -0.155 119.626 119.600 0.302 0.000 2.117 214 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 214 M C 2.067 178.449 176.300 0.138 0.000 1.065 214 M CA 1.611 57.091 55.300 0.300 0.000 1.114 214 M CB -0.620 32.156 32.600 0.294 0.000 1.361 214 M HN 0.027 nan 8.290 nan 0.000 0.408 215 V N 0.887 120.823 119.914 0.036 0.000 2.427 215 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 215 V C 2.545 178.655 176.094 0.027 0.000 1.051 215 V CA 1.355 63.653 62.300 -0.003 0.000 1.048 215 V CB -0.667 31.112 31.823 -0.073 0.000 0.666 215 V HN 0.473 nan 8.190 nan 0.000 0.456 216 L N -0.481 120.749 121.223 0.012 0.000 2.072 216 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 216 L C 2.389 179.382 176.870 0.206 0.000 1.079 216 L CA 1.441 56.299 54.840 0.030 0.000 0.752 216 L CB -0.680 41.218 42.059 -0.268 0.000 0.906 216 L HN 0.298 nan 8.230 nan 0.000 0.436 217 D N -0.392 120.175 120.400 0.278 0.000 2.104 217 D HA -0.204 4.436 4.640 -0.001 0.000 0.194 217 D C 2.173 178.577 176.300 0.173 0.000 0.994 217 D CA 1.406 55.594 54.000 0.314 0.000 0.830 217 D CB -0.320 40.719 40.800 0.397 0.000 0.959 217 D HN 0.148 nan 8.370 nan 0.000 0.452 218 V N 0.501 120.477 119.914 0.104 0.000 2.358 218 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 218 V C 1.973 178.131 176.094 0.108 0.000 1.047 218 V CA 2.398 64.732 62.300 0.057 0.000 1.035 218 V CB -0.585 31.239 31.823 0.003 0.000 0.658 218 V HN 0.186 nan 8.190 nan 0.000 0.452 219 T N 0.775 115.403 114.554 0.122 0.000 2.821 219 T HA -0.008 4.341 4.350 -0.001 0.000 0.267 219 T C 1.886 176.726 174.700 0.234 0.000 1.046 219 T CA 1.462 63.654 62.100 0.153 0.000 1.139 219 T CB -0.481 68.465 68.868 0.130 0.000 0.871 219 T HN 0.663 nan 8.240 nan 0.000 0.454 220 A N 0.750 123.714 122.820 0.239 0.000 2.206 220 A HA 0.119 4.438 4.320 -0.001 0.000 0.211 220 A C 2.065 179.772 177.584 0.206 0.000 1.158 220 A CA 0.833 53.031 52.037 0.267 0.000 0.761 220 A CB -0.098 19.024 19.000 0.202 0.000 0.801 220 A HN 0.438 nan 8.150 nan 0.000 0.473 221 K N -1.659 118.870 120.400 0.215 0.000 2.354 221 K HA 0.186 4.506 4.320 -0.001 0.000 0.210 221 K C 1.592 178.419 176.600 0.378 0.000 1.184 221 K CA 0.749 57.172 56.287 0.227 0.000 0.880 221 K CB 0.061 32.657 32.500 0.159 0.000 1.328 221 K HN 0.113 nan 8.250 nan 0.000 0.466 222 V N 1.245 121.342 119.914 0.306 0.000 2.407 222 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 222 V C 2.215 178.581 176.094 0.452 0.000 1.041 222 V CA 2.242 64.760 62.300 0.365 0.000 1.040 222 V CB -0.584 31.285 31.823 0.078 0.000 0.671 222 V HN 0.529 nan 8.190 nan 0.000 0.455 223 G N -0.768 108.224 108.800 0.319 0.000 2.404 223 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.215 223 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.215 223 G C 1.598 176.732 174.900 0.390 0.000 1.174 223 G CA 0.914 46.197 45.100 0.305 0.000 0.780 223 G HN 0.484 nan 8.290 nan 0.000 0.537 224 F N 2.123 122.204 119.950 0.219 0.000 2.075 224 F HA 0.026 4.552 4.527 -0.001 0.000 0.297 224 F C 2.630 178.502 175.800 0.120 0.000 1.113 224 F CA 1.801 59.896 58.000 0.157 0.000 1.218 224 F CB -0.315 38.783 39.000 0.163 0.000 0.984 224 F HN 0.134 nan 8.300 nan 0.000 0.472 225 G N -0.234 108.898 108.800 0.553 0.000 2.442 225 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.219 225 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.219 225 G C 1.610 176.472 174.900 -0.064 0.000 1.141 225 G CA 0.922 46.114 45.100 0.153 0.000 0.763 225 G HN 0.518 nan 8.290 nan 0.000 0.554 226 F N 0.970 121.034 119.950 0.191 0.000 2.146 226 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 226 F C 2.631 178.447 175.800 0.027 0.000 1.096 226 F CA 1.352 59.483 58.000 0.218 0.000 1.275 226 F CB -0.059 39.119 39.000 0.298 0.000 1.008 226 F HN 0.000 nan 8.300 nan 0.000 0.480 227 V N 0.521 120.424 119.914 -0.019 0.000 2.515 227 V HA -0.244 3.876 4.120 -0.001 0.000 0.250 227 V C 2.186 178.081 176.094 -0.331 0.000 1.058 227 V CA 1.703 63.884 62.300 -0.198 0.000 1.064 227 V CB -0.516 31.236 31.823 -0.117 0.000 0.675 227 V HN 0.470 nan 8.190 nan 0.000 0.461 228 L N -0.676 120.311 121.223 -0.392 0.000 2.049 228 L HA -0.006 4.334 4.340 -0.001 0.000 0.203 228 L C 2.033 178.653 176.870 -0.416 0.000 1.074 228 L CA 1.849 56.424 54.840 -0.441 0.000 0.749 228 L CB -0.468 41.301 42.059 -0.483 0.000 0.907 228 L HN 0.132 nan 8.230 nan 0.000 0.439 229 L N 0.155 121.103 121.223 -0.458 0.000 2.465 229 L HA -0.016 4.324 4.340 -0.001 0.000 0.224 229 L C 2.471 179.160 176.870 -0.302 0.000 1.145 229 L CA 1.264 55.797 54.840 -0.512 0.000 0.834 229 L CB -1.279 40.282 42.059 -0.831 0.000 0.944 229 L HN 0.418 nan 8.230 nan 0.000 0.451 230 R N -0.575 119.724 120.500 -0.334 0.000 2.300 230 R HA 0.076 4.416 4.340 -0.001 0.000 0.199 230 R C 0.528 176.700 176.300 -0.212 0.000 0.920 230 R CA 0.306 56.228 56.100 -0.296 0.000 1.046 230 R CB 0.375 30.337 30.300 -0.564 0.000 0.984 230 R HN 0.428 nan 8.270 nan 0.000 0.493 231 S N -1.069 114.501 115.700 -0.217 0.000 2.681 231 S HA 0.345 4.814 4.470 -0.001 0.000 0.299 231 S C 0.535 175.054 174.600 -0.135 0.000 1.113 231 S CA -0.986 57.114 58.200 -0.168 0.000 1.013 231 S CB 1.864 64.953 63.200 -0.185 0.000 1.076 231 S HN 0.192 nan 8.310 nan 0.000 0.534 232 R N 0.311 120.751 120.500 -0.099 0.000 2.235 232 R HA 0.045 4.385 4.340 -0.001 0.000 0.213 232 R C 2.225 178.475 176.300 -0.085 0.000 1.059 232 R CA 0.875 56.932 56.100 -0.071 0.000 0.997 232 R CB -0.720 29.550 30.300 -0.049 0.000 0.884 232 R HN 0.809 nan 8.270 nan 0.000 0.462 233 A N 1.984 124.729 122.820 -0.125 0.000 2.024 233 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 233 A C 2.116 179.584 177.584 -0.193 0.000 1.164 233 A CA 1.266 53.218 52.037 -0.140 0.000 0.643 233 A CB -0.588 18.315 19.000 -0.161 0.000 0.806 233 A HN 0.485 nan 8.150 nan 0.000 0.451 234 I N -3.079 117.324 120.570 -0.279 0.000 3.111 234 I HA 0.140 4.309 4.170 -0.001 0.000 0.272 234 I C -0.095 176.044 176.117 0.036 0.000 1.268 234 I CA -0.299 60.798 61.300 -0.339 0.000 1.467 234 I CB -0.304 37.433 38.000 -0.438 0.000 1.087 234 I HN -0.023 nan 8.210 nan 0.000 0.467 235 L N 2.807 124.032 121.223 0.004 0.000 2.455 235 L HA 0.564 4.904 4.340 -0.001 0.000 0.272 235 L C 0.555 177.459 176.870 0.056 0.000 1.174 235 L CA 0.659 55.523 54.840 0.040 0.000 0.869 235 L CB 0.506 42.570 42.059 0.008 0.000 1.130 235 L HN 0.379 nan 8.230 nan 0.000 0.474 236 G N 2.978 111.817 108.800 0.064 0.000 2.657 236 G HA2 0.449 4.409 3.960 -0.001 0.000 0.303 236 G HA3 0.449 4.409 3.960 -0.001 0.000 0.303 236 G C -0.378 174.544 174.900 0.037 0.000 1.457 236 G CA -0.393 44.739 45.100 0.054 0.000 0.982 236 G HN 0.434 nan 8.290 nan 0.000 0.583 237 E N 1.010 121.222 120.200 0.020 0.000 2.676 237 E HA 0.134 4.483 4.350 -0.001 0.000 0.225 237 E C 1.376 177.978 176.600 0.004 0.000 0.944 237 E CA 0.695 57.100 56.400 0.009 0.000 1.156 237 E CB 1.142 30.844 29.700 0.004 0.000 1.117 237 E HN 1.306 nan 8.360 nan 0.000 0.523 238 T N -0.253 114.305 114.554 0.007 0.000 0.563 238 T HA -0.247 4.103 4.350 -0.001 0.000 0.774 238 T C 0.384 175.082 174.700 -0.003 0.000 0.992 238 T CA 0.759 62.860 62.100 0.002 0.000 4.077 238 T CB -0.576 68.292 68.868 -0.001 0.000 2.303 238 T HN 0.061 nan 8.240 nan 0.000 0.398 239 E N 0.000 120.197 120.200 -0.006 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 239 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 239 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440