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 2x1c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLHILCQGTP FEIGYEHGSA AKAVIARSID FAVDLIRGKT KKTDEELKQV DATA SEQUENCE LSQLGRVIEE RWPKYYEEIR GIAKGAERDV SEIVMLNTRT EFAYGLKAAR DATA SEQUENCE DGATTAYCQL PNGALQGQNW DFFSATKENL IRLTIRQAGL PTIKFITEAG DATA SEQUENCE IIGKVGFNSA GVAVNYNALH LQGLRPTGVP SHIALRIALE STSPSQAYDR DATA SEQUENCE IVEQGGMAAS AFIMVGNGHE AFGLEFSPTS IRKQVLDANG RMVHTNHCLL DATA SEQUENCE QHGKNEKELD PLPDSWNRHQ RMEFLLDGFD GTKQAFAQLW ADEDNYPFSI DATA SEQUENCE CRAYEEGKSR GATLFNIIYD HARREATVRL GRPTNPDEMF VMRFDEEDER DATA SEQUENCE SALNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 L N 5.262 126.431 121.223 -0.090 0.000 2.584 2 L HA 0.153 4.493 4.340 0.001 0.000 0.272 2 L C -0.969 175.851 176.870 -0.083 0.000 1.195 2 L CA 1.225 56.014 54.840 -0.084 0.000 0.920 2 L CB -0.049 41.966 42.059 -0.073 0.000 1.173 2 L HN 0.643 nan 8.230 nan 0.000 0.489 3 H N 6.204 125.147 119.070 -0.211 0.000 2.587 3 H HA 0.475 5.031 4.556 0.001 0.000 0.325 3 H C -1.045 174.169 175.328 -0.190 0.000 1.012 3 H CA -1.055 54.850 56.048 -0.238 0.000 1.213 3 H CB 0.941 30.539 29.762 -0.274 0.000 1.431 3 H HN 0.662 nan 8.280 nan 0.000 0.492 4 I N 6.345 126.798 120.570 -0.196 0.000 2.362 4 I HA 0.086 4.257 4.170 0.001 0.000 0.289 4 I C -0.688 175.252 176.117 -0.297 0.000 0.994 4 I CA -0.926 60.214 61.300 -0.266 0.000 1.158 4 I CB 1.812 39.691 38.000 -0.201 0.000 1.315 4 I HN 0.397 nan 8.210 nan 0.000 0.451 5 L N 7.905 128.941 121.223 -0.312 0.000 2.265 5 L HA 0.457 4.798 4.340 0.001 0.000 0.288 5 L C -0.776 176.037 176.870 -0.094 0.000 1.058 5 L CA 0.202 54.923 54.840 -0.198 0.000 0.809 5 L CB 0.521 42.460 42.059 -0.201 0.000 1.179 5 L HN 0.653 nan 8.230 nan 0.000 0.429 6 C N 5.021 124.295 119.300 -0.044 0.000 2.345 6 C HA 0.730 5.191 4.460 0.001 0.000 0.323 6 C C -0.075 174.934 174.990 0.032 0.000 1.276 6 C CA -0.632 58.387 59.018 0.003 0.000 1.543 6 C CB 0.744 28.495 27.740 0.017 0.000 2.211 6 C HN 0.863 nan 8.230 nan 0.000 0.493 7 Q N 1.290 121.113 119.800 0.038 0.000 2.416 7 Q HA 0.668 5.008 4.340 0.001 0.000 0.281 7 Q C 0.110 176.143 176.000 0.054 0.000 1.067 7 Q CA 0.456 56.286 55.803 0.045 0.000 0.809 7 Q CB 2.405 31.162 28.738 0.031 0.000 1.418 7 Q HN 1.196 nan 8.270 nan 0.000 0.411 8 G N 0.427 109.261 108.800 0.056 0.000 2.408 8 G HA2 -0.165 3.795 3.960 0.001 0.000 0.204 8 G HA3 -0.165 3.795 3.960 0.001 0.000 0.204 8 G C -0.447 174.497 174.900 0.073 0.000 1.186 8 G CA -0.349 44.786 45.100 0.059 0.000 1.139 8 G HN 0.972 nan 8.290 nan 0.000 0.563 9 T N -0.063 114.543 114.554 0.087 0.000 2.813 9 T HA 0.549 4.899 4.350 0.001 0.000 0.297 9 T C -0.946 173.836 174.700 0.136 0.000 1.036 9 T CA -0.086 62.077 62.100 0.105 0.000 1.044 9 T CB 1.491 70.424 68.868 0.109 0.000 0.993 9 T HN 0.303 nan 8.240 nan 0.000 0.535 10 P HA -0.084 nan 4.420 nan 0.000 0.215 10 P C 1.237 178.648 177.300 0.186 0.000 1.157 10 P CA 0.946 64.147 63.100 0.169 0.000 0.874 10 P CB -0.159 31.647 31.700 0.177 0.000 0.790 11 F N 0.682 120.675 119.950 0.072 0.000 2.102 11 F HA -0.176 4.351 4.527 0.001 0.000 0.298 11 F C 2.117 177.976 175.800 0.098 0.000 1.105 11 F CA 1.646 59.688 58.000 0.071 0.000 1.239 11 F CB -0.484 38.542 39.000 0.043 0.000 0.991 11 F HN -0.076 nan 8.300 nan 0.000 0.474 12 E N 0.244 120.588 120.200 0.240 0.000 2.110 12 E HA -0.218 4.133 4.350 0.001 0.000 0.193 12 E C 2.327 178.992 176.600 0.109 0.000 0.988 12 E CA 1.595 58.090 56.400 0.157 0.000 0.804 12 E CB -0.251 29.526 29.700 0.129 0.000 0.745 12 E HN 0.481 nan 8.360 nan 0.000 0.458 13 I N 0.760 121.388 120.570 0.097 0.000 2.179 13 I HA -0.219 3.952 4.170 0.001 0.000 0.242 13 I C 2.533 178.694 176.117 0.073 0.000 1.088 13 I CA 1.330 62.682 61.300 0.087 0.000 1.357 13 I CB -0.488 37.574 38.000 0.103 0.000 1.051 13 I HN 0.175 nan 8.210 nan 0.000 0.409 14 G N -0.506 108.304 108.800 0.016 0.000 2.402 14 G HA2 -0.317 3.643 3.960 0.001 0.000 0.216 14 G HA3 -0.317 3.643 3.960 0.001 0.000 0.216 14 G C 1.643 176.470 174.900 -0.121 0.000 1.162 14 G CA 0.593 45.656 45.100 -0.062 0.000 0.777 14 G HN 0.347 nan 8.290 nan 0.000 0.539 15 Y N 1.352 121.478 120.300 -0.290 0.000 2.128 15 Y HA -0.182 4.368 4.550 0.001 0.000 0.284 15 Y C 2.836 178.675 175.900 -0.102 0.000 1.154 15 Y CA 2.281 60.232 58.100 -0.249 0.000 1.149 15 Y CB -0.042 38.280 38.460 -0.230 0.000 0.976 15 Y HN 0.305 nan 8.280 nan 0.000 0.505 16 E N -0.628 119.629 120.200 0.096 0.000 2.058 16 E HA -0.275 4.075 4.350 0.001 0.000 0.194 16 E C 2.179 178.777 176.600 -0.003 0.000 0.997 16 E CA 2.055 58.484 56.400 0.049 0.000 0.801 16 E CB -0.703 29.035 29.700 0.063 0.000 0.746 16 E HN 0.729 nan 8.360 nan 0.000 0.450 17 H N -1.298 117.706 119.070 -0.110 0.000 2.290 17 H HA -0.106 4.451 4.556 0.001 0.000 0.298 17 H C 1.947 177.175 175.328 -0.166 0.000 1.087 17 H CA 1.312 57.285 56.048 -0.124 0.000 1.291 17 H CB -0.291 29.413 29.762 -0.096 0.000 1.369 17 H HN 0.309 nan 8.280 nan 0.000 0.492 18 G N -0.327 108.366 108.800 -0.178 0.000 2.421 18 G HA2 -0.334 3.626 3.960 0.001 0.000 0.216 18 G HA3 -0.334 3.626 3.960 0.001 0.000 0.216 18 G C 1.977 176.715 174.900 -0.270 0.000 1.171 18 G CA 1.223 46.143 45.100 -0.301 0.000 0.775 18 G HN 0.583 nan 8.290 nan 0.000 0.543 19 S N 1.247 116.730 115.700 -0.361 0.000 2.355 19 S HA 0.185 4.656 4.470 0.001 0.000 0.222 19 S C 2.613 177.121 174.600 -0.152 0.000 1.031 19 S CA 1.435 59.447 58.200 -0.313 0.000 0.993 19 S CB -0.554 62.398 63.200 -0.413 0.000 0.859 19 S HN 0.579 nan 8.310 nan 0.000 0.453 20 A N 1.505 124.261 122.820 -0.106 0.000 2.015 20 A HA 0.534 4.854 4.320 0.001 0.000 0.219 20 A C 2.083 179.636 177.584 -0.051 0.000 1.163 20 A CA 1.236 53.233 52.037 -0.067 0.000 0.646 20 A CB -0.824 18.139 19.000 -0.063 0.000 0.806 20 A HN 0.911 nan 8.150 nan 0.000 0.448 21 A N -0.903 121.898 122.820 -0.031 0.000 2.545 21 A HA 0.329 4.649 4.320 0.001 0.000 0.277 21 A C 1.536 179.095 177.584 -0.042 0.000 1.301 21 A CA 0.526 52.554 52.037 -0.014 0.000 0.935 21 A CB -0.313 18.722 19.000 0.059 0.000 1.093 21 A HN 0.477 nan 8.150 nan 0.000 0.519 22 K N 0.573 120.931 120.400 -0.070 0.000 2.032 22 K HA -0.256 4.064 4.320 0.001 0.000 0.218 22 K C 2.025 178.594 176.600 -0.050 0.000 1.054 22 K CA 1.927 58.167 56.287 -0.078 0.000 0.941 22 K CB -0.305 32.144 32.500 -0.084 0.000 0.720 22 K HN 0.433 nan 8.250 nan 0.000 0.449 23 A N 0.593 123.391 122.820 -0.037 0.000 1.933 23 A HA -0.121 4.199 4.320 0.001 0.000 0.218 23 A C 2.220 179.796 177.584 -0.014 0.000 1.175 23 A CA 1.781 53.804 52.037 -0.023 0.000 0.628 23 A CB -0.669 18.320 19.000 -0.019 0.000 0.814 23 A HN 0.354 nan 8.150 nan 0.000 0.444 24 V N -0.480 119.425 119.914 -0.015 0.000 2.591 24 V HA -0.105 4.015 4.120 0.001 0.000 0.249 24 V C 2.096 178.191 176.094 0.002 0.000 1.053 24 V CA 1.725 64.022 62.300 -0.004 0.000 1.068 24 V CB -0.398 31.421 31.823 -0.006 0.000 0.689 24 V HN 0.525 nan 8.190 nan 0.000 0.462 25 I N 0.876 121.439 120.570 -0.013 0.000 2.286 25 I HA -0.166 4.004 4.170 0.001 0.000 0.248 25 I C 2.795 178.908 176.117 -0.006 0.000 1.115 25 I CA 1.493 62.781 61.300 -0.020 0.000 1.392 25 I CB -0.609 37.350 38.000 -0.068 0.000 1.065 25 I HN 0.417 nan 8.210 nan 0.000 0.418 26 A N 0.876 123.690 122.820 -0.009 0.000 1.883 26 A HA -0.227 4.094 4.320 0.001 0.000 0.217 26 A C 2.401 180.002 177.584 0.029 0.000 1.186 26 A CA 1.576 53.614 52.037 0.003 0.000 0.624 26 A CB -0.570 18.428 19.000 -0.004 0.000 0.822 26 A HN 0.318 nan 8.150 nan 0.000 0.444 27 R N -0.421 120.098 120.500 0.033 0.000 2.081 27 R HA -0.072 4.269 4.340 0.001 0.000 0.235 27 R C 2.523 178.885 176.300 0.103 0.000 1.131 27 R CA 1.541 57.676 56.100 0.058 0.000 0.960 27 R CB -0.426 29.896 30.300 0.036 0.000 0.856 27 R HN 0.515 nan 8.270 nan 0.000 0.436 28 S N 1.014 116.767 115.700 0.088 0.000 2.368 28 S HA -0.071 4.399 4.470 0.001 0.000 0.224 28 S C 2.003 176.706 174.600 0.172 0.000 1.029 28 S CA 0.990 59.270 58.200 0.135 0.000 0.988 28 S CB -0.129 63.128 63.200 0.096 0.000 0.838 28 S HN 0.201 nan 8.310 nan 0.000 0.462 29 I N 1.698 122.330 120.570 0.102 0.000 2.179 29 I HA -0.207 3.964 4.170 0.001 0.000 0.242 29 I C 2.069 178.245 176.117 0.098 0.000 1.088 29 I CA 1.219 62.569 61.300 0.083 0.000 1.357 29 I CB -0.461 37.558 38.000 0.033 0.000 1.051 29 I HN 0.152 nan 8.210 nan 0.000 0.409 30 D N 0.584 121.039 120.400 0.091 0.000 2.123 30 D HA -0.235 4.405 4.640 0.001 0.000 0.196 30 D C 1.923 178.277 176.300 0.090 0.000 0.992 30 D CA 1.377 55.422 54.000 0.075 0.000 0.833 30 D CB -0.389 40.450 40.800 0.065 0.000 0.954 30 D HN 0.264 nan 8.370 nan 0.000 0.455 31 F N 1.236 121.193 119.950 0.010 0.000 2.102 31 F HA -0.134 4.393 4.527 0.001 0.000 0.298 31 F C 2.198 178.008 175.800 0.016 0.000 1.105 31 F CA 1.590 59.585 58.000 -0.008 0.000 1.239 31 F CB -0.182 38.822 39.000 0.007 0.000 0.991 31 F HN -0.055 nan 8.300 nan 0.000 0.474 32 A N -0.291 122.664 122.820 0.226 0.000 1.873 32 A HA -0.116 4.204 4.320 0.001 0.000 0.215 32 A C 2.283 179.914 177.584 0.079 0.000 1.186 32 A CA 1.883 54.033 52.037 0.188 0.000 0.616 32 A CB -1.359 17.793 19.000 0.252 0.000 0.823 32 A HN 0.256 nan 8.150 nan 0.000 0.442 33 V N 0.885 120.841 119.914 0.070 0.000 2.343 33 V HA -0.260 3.861 4.120 0.001 0.000 0.247 33 V C 2.434 178.514 176.094 -0.023 0.000 1.051 33 V CA 2.331 64.666 62.300 0.059 0.000 1.036 33 V CB -0.696 31.159 31.823 0.053 0.000 0.654 33 V HN 0.736 nan 8.190 nan 0.000 0.451 34 D N -0.142 120.196 120.400 -0.104 0.000 2.117 34 D HA -0.185 4.455 4.640 0.001 0.000 0.197 34 D C 2.175 178.327 176.300 -0.248 0.000 0.987 34 D CA 1.492 55.385 54.000 -0.179 0.000 0.829 34 D CB 0.139 40.797 40.800 -0.236 0.000 0.961 34 D HN 0.354 nan 8.370 nan 0.000 0.460 35 L N 0.826 121.829 121.223 -0.367 0.000 2.046 35 L HA -0.091 4.249 4.340 0.001 0.000 0.208 35 L C 2.355 179.138 176.870 -0.146 0.000 1.077 35 L CA 1.336 55.963 54.840 -0.356 0.000 0.747 35 L CB -0.413 41.377 42.059 -0.448 0.000 0.896 35 L HN 0.069 nan 8.230 nan 0.000 0.432 36 I N -1.164 119.367 120.570 -0.066 0.000 2.277 36 I HA -0.173 3.998 4.170 0.001 0.000 0.243 36 I C 2.500 178.586 176.117 -0.052 0.000 1.094 36 I CA 0.762 62.039 61.300 -0.039 0.000 1.393 36 I CB -0.336 37.667 38.000 0.006 0.000 1.078 36 I HN 0.126 nan 8.210 nan 0.000 0.417 37 R N 0.712 121.193 120.500 -0.031 0.000 2.193 37 R HA -0.090 4.250 4.340 0.001 0.000 0.229 37 R C 2.154 178.429 176.300 -0.041 0.000 1.110 37 R CA 1.307 57.392 56.100 -0.025 0.000 0.988 37 R CB -0.529 29.765 30.300 -0.009 0.000 0.871 37 R HN 0.447 nan 8.270 nan 0.000 0.458 38 G N 0.106 108.868 108.800 -0.063 0.000 2.712 38 G HA2 -0.113 3.847 3.960 0.001 0.000 0.212 38 G HA3 -0.113 3.847 3.960 0.001 0.000 0.212 38 G C 1.378 176.249 174.900 -0.050 0.000 1.142 38 G CA 0.188 45.250 45.100 -0.063 0.000 0.789 38 G HN 0.094 nan 8.290 nan 0.000 0.535 39 K N -0.487 119.884 120.400 -0.049 0.000 2.502 39 K HA 0.122 4.442 4.320 0.001 0.000 0.211 39 K C 0.730 177.306 176.600 -0.039 0.000 1.259 39 K CA -0.028 56.236 56.287 -0.038 0.000 0.983 39 K CB 0.703 33.184 32.500 -0.031 0.000 1.054 39 K HN 0.177 nan 8.250 nan 0.000 0.572 40 T N 0.836 115.361 114.554 -0.049 0.000 2.868 40 T HA 0.151 4.501 4.350 0.001 0.000 0.292 40 T C 0.952 175.632 174.700 -0.033 0.000 1.028 40 T CA 0.182 62.250 62.100 -0.054 0.000 1.059 40 T CB 0.975 69.792 68.868 -0.085 0.000 0.991 40 T HN 0.037 nan 8.240 nan 0.000 0.531 41 K N 1.266 121.651 120.400 -0.025 0.000 2.334 41 K HA 0.195 4.516 4.320 0.001 0.000 0.195 41 K C 0.645 177.242 176.600 -0.004 0.000 1.045 41 K CA 0.268 56.549 56.287 -0.011 0.000 1.004 41 K CB 0.303 32.800 32.500 -0.003 0.000 0.837 41 K HN 0.405 nan 8.250 nan 0.000 0.510 42 K N 1.819 122.214 120.400 -0.009 0.000 2.295 42 K HA 0.100 4.421 4.320 0.001 0.000 0.270 42 K C -0.057 176.550 176.600 0.012 0.000 1.011 42 K CA 0.032 56.322 56.287 0.005 0.000 0.953 42 K CB 0.887 33.390 32.500 0.004 0.000 0.956 42 K HN -0.055 nan 8.250 nan 0.000 0.477 43 T N 1.389 115.957 114.554 0.023 0.000 2.860 43 T HA -0.014 4.336 4.350 0.001 0.000 0.299 43 T C 0.977 175.702 174.700 0.043 0.000 1.045 43 T CA -0.646 61.471 62.100 0.028 0.000 1.071 43 T CB 0.526 69.410 68.868 0.027 0.000 0.985 43 T HN 0.503 nan 8.240 nan 0.000 0.537 44 D N 0.745 121.172 120.400 0.045 0.000 2.190 44 D HA -0.136 4.504 4.640 0.001 0.000 0.200 44 D C 1.922 178.264 176.300 0.071 0.000 0.992 44 D CA 1.173 55.211 54.000 0.063 0.000 0.854 44 D CB 0.073 40.903 40.800 0.051 0.000 0.936 44 D HN 0.591 nan 8.370 nan 0.000 0.462 45 E N 1.266 121.500 120.200 0.056 0.000 2.072 45 E HA -0.158 4.193 4.350 0.001 0.000 0.191 45 E C 1.775 178.415 176.600 0.067 0.000 0.985 45 E CA 1.120 57.552 56.400 0.054 0.000 0.801 45 E CB -0.002 29.723 29.700 0.041 0.000 0.750 45 E HN 0.298 nan 8.360 nan 0.000 0.452 46 E N -0.386 119.854 120.200 0.066 0.000 2.107 46 E HA -0.078 4.272 4.350 0.001 0.000 0.191 46 E C 2.128 178.796 176.600 0.114 0.000 0.982 46 E CA 0.853 57.297 56.400 0.074 0.000 0.809 46 E CB -0.058 29.675 29.700 0.055 0.000 0.756 46 E HN 0.259 nan 8.360 nan 0.000 0.459 47 L N 1.128 122.435 121.223 0.139 0.000 2.093 47 L HA -0.185 4.155 4.340 0.001 0.000 0.208 47 L C 2.595 179.641 176.870 0.294 0.000 1.085 47 L CA 1.152 56.153 54.840 0.268 0.000 0.755 47 L CB -0.384 41.840 42.059 0.274 0.000 0.904 47 L HN 0.070 nan 8.230 nan 0.000 0.435 48 K N -0.305 120.196 120.400 0.168 0.000 2.032 48 K HA -0.239 4.081 4.320 0.001 0.000 0.209 48 K C 2.239 178.897 176.600 0.097 0.000 1.048 48 K CA 1.391 57.742 56.287 0.107 0.000 0.927 48 K CB 0.015 32.559 32.500 0.074 0.000 0.712 48 K HN 0.216 nan 8.250 nan 0.000 0.441 49 Q N 0.496 120.356 119.800 0.100 0.000 2.079 49 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 49 Q C 2.277 178.338 176.000 0.102 0.000 0.974 49 Q CA 1.187 57.041 55.803 0.084 0.000 0.840 49 Q CB -0.266 28.514 28.738 0.070 0.000 0.898 49 Q HN 0.223 nan 8.270 nan 0.000 0.430 50 V N 1.267 121.272 119.914 0.151 0.000 2.287 50 V HA -0.265 3.855 4.120 0.001 0.000 0.248 50 V C 2.466 178.663 176.094 0.172 0.000 1.053 50 V CA 1.485 63.899 62.300 0.191 0.000 1.027 50 V CB -0.626 31.371 31.823 0.290 0.000 0.646 50 V HN 0.292 nan 8.190 nan 0.000 0.447 51 L N -0.169 121.135 121.223 0.135 0.000 2.046 51 L HA -0.171 4.170 4.340 0.001 0.000 0.208 51 L C 2.751 179.639 176.870 0.030 0.000 1.077 51 L CA 1.858 56.694 54.840 -0.006 0.000 0.747 51 L CB -0.587 41.383 42.059 -0.148 0.000 0.896 51 L HN 0.451 nan 8.230 nan 0.000 0.432 52 S N -0.582 115.147 115.700 0.048 0.000 2.359 52 S HA -0.302 4.169 4.470 0.001 0.000 0.224 52 S C 1.981 176.610 174.600 0.047 0.000 1.035 52 S CA 1.845 60.074 58.200 0.048 0.000 1.018 52 S CB -0.152 63.075 63.200 0.045 0.000 0.876 52 S HN 0.458 nan 8.310 nan 0.000 0.448 53 Q N 0.067 119.900 119.800 0.054 0.000 2.050 53 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 53 Q C 2.287 178.321 176.000 0.057 0.000 0.980 53 Q CA 1.624 57.456 55.803 0.047 0.000 0.840 53 Q CB -0.271 28.500 28.738 0.054 0.000 0.898 53 Q HN 0.616 nan 8.270 nan 0.000 0.424 54 L N -0.066 121.207 121.223 0.083 0.000 2.079 54 L HA -0.169 4.171 4.340 0.001 0.000 0.210 54 L C 2.444 179.382 176.870 0.113 0.000 1.081 54 L CA 1.219 56.123 54.840 0.107 0.000 0.752 54 L CB -0.778 41.350 42.059 0.114 0.000 0.896 54 L HN 0.423 nan 8.230 nan 0.000 0.433 55 G N -0.572 108.289 108.800 0.101 0.000 2.418 55 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 55 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 55 G C 1.751 176.629 174.900 -0.038 0.000 1.158 55 G CA 0.438 45.619 45.100 0.135 0.000 0.771 55 G HN 0.252 nan 8.290 nan 0.000 0.545 56 R N -0.375 120.096 120.500 -0.048 0.000 2.081 56 R HA -0.034 4.306 4.340 0.001 0.000 0.235 56 R C 2.722 178.944 176.300 -0.129 0.000 1.131 56 R CA 1.201 57.230 56.100 -0.117 0.000 0.960 56 R CB -0.448 29.816 30.300 -0.061 0.000 0.856 56 R HN 0.311 nan 8.270 nan 0.000 0.436 57 V N 1.216 121.103 119.914 -0.045 0.000 2.261 57 V HA -0.256 3.864 4.120 0.001 0.000 0.246 57 V C 2.231 178.307 176.094 -0.031 0.000 1.047 57 V CA 1.814 64.091 62.300 -0.038 0.000 1.015 57 V CB -0.369 31.492 31.823 0.063 0.000 0.642 57 V HN 0.273 nan 8.190 nan 0.000 0.446 58 I N -0.035 120.624 120.570 0.148 0.000 2.163 58 I HA -0.283 3.887 4.170 0.001 0.000 0.243 58 I C 2.618 178.790 176.117 0.092 0.000 1.085 58 I CA 2.040 63.562 61.300 0.369 0.000 1.347 58 I CB -0.399 37.879 38.000 0.463 0.000 1.044 58 I HN 0.415 nan 8.210 nan 0.000 0.408 59 E N 0.912 120.908 120.200 -0.339 0.000 2.085 59 E HA -0.309 4.042 4.350 0.001 0.000 0.194 59 E C 2.153 178.586 176.600 -0.278 0.000 0.994 59 E CA 1.670 57.697 56.400 -0.622 0.000 0.801 59 E CB -0.022 29.046 29.700 -1.054 0.000 0.743 59 E HN 0.476 nan 8.360 nan 0.000 0.453 60 E N -0.208 119.834 120.200 -0.263 0.000 2.076 60 E HA -0.132 4.218 4.350 0.001 0.000 0.190 60 E C 2.215 178.621 176.600 -0.323 0.000 0.979 60 E CA 0.553 56.808 56.400 -0.241 0.000 0.807 60 E CB 0.171 29.741 29.700 -0.217 0.000 0.761 60 E HN 0.174 nan 8.360 nan 0.000 0.454 61 R N -0.690 119.504 120.500 -0.509 0.000 2.090 61 R HA 0.018 4.359 4.340 0.001 0.000 0.219 61 R C 0.401 176.078 176.300 -1.038 0.000 1.100 61 R CA 0.682 56.194 56.100 -0.980 0.000 0.991 61 R CB 0.301 29.541 30.300 -1.766 0.000 0.893 61 R HN 0.225 nan 8.270 nan 0.000 0.443 62 W N 0.914 122.197 121.300 -0.028 0.000 2.148 62 W HA 0.316 4.976 4.660 0.001 0.000 0.288 62 W C -2.471 174.031 176.519 -0.028 0.000 0.920 62 W CA -2.277 55.020 57.345 -0.080 0.000 1.904 62 W CB 0.723 30.177 29.460 -0.010 0.000 2.083 62 W HN -0.034 nan 8.180 nan 0.000 0.398 63 P HA -0.184 nan 4.420 nan 0.000 0.216 63 P C 1.597 178.994 177.300 0.162 0.000 1.150 63 P CA 2.188 65.356 63.100 0.112 0.000 0.837 63 P CB 0.464 32.182 31.700 0.029 0.000 0.786 64 K N -1.661 118.775 120.400 0.060 0.000 2.097 64 K HA -0.140 4.180 4.320 0.001 0.000 0.205 64 K C 2.083 178.811 176.600 0.214 0.000 1.050 64 K CA 1.307 57.638 56.287 0.072 0.000 0.938 64 K CB -0.505 31.971 32.500 -0.040 0.000 0.718 64 K HN 0.174 nan 8.250 nan 0.000 0.442 65 Y N -0.768 119.660 120.300 0.214 0.000 2.314 65 Y HA -0.168 4.382 4.550 0.001 0.000 0.293 65 Y C 2.173 178.196 175.900 0.206 0.000 1.129 65 Y CA 0.205 58.413 58.100 0.180 0.000 1.201 65 Y CB -0.901 37.654 38.460 0.159 0.000 0.999 65 Y HN 0.109 nan 8.280 nan 0.000 0.541 66 Y N 1.288 121.761 120.300 0.288 0.000 2.242 66 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 66 Y C 2.118 178.125 175.900 0.178 0.000 1.137 66 Y CA 1.500 59.722 58.100 0.204 0.000 1.181 66 Y CB 0.004 38.566 38.460 0.170 0.000 0.989 66 Y HN -0.008 nan 8.280 nan 0.000 0.527 67 E N 0.273 120.611 120.200 0.230 0.000 2.150 67 E HA -0.231 4.119 4.350 0.001 0.000 0.193 67 E C 2.054 178.746 176.600 0.154 0.000 0.985 67 E CA 1.283 57.807 56.400 0.206 0.000 0.814 67 E CB -0.260 29.591 29.700 0.251 0.000 0.752 67 E HN 0.686 nan 8.360 nan 0.000 0.466 68 E N 0.623 120.901 120.200 0.130 0.000 2.077 68 E HA -0.143 4.208 4.350 0.001 0.000 0.193 68 E C 2.192 178.757 176.600 -0.057 0.000 0.989 68 E CA 0.681 57.116 56.400 0.058 0.000 0.800 68 E CB -0.062 29.720 29.700 0.136 0.000 0.746 68 E HN 0.173 nan 8.360 nan 0.000 0.452 69 I N 0.595 121.125 120.570 -0.067 0.000 2.226 69 I HA -0.288 3.883 4.170 0.001 0.000 0.245 69 I C 2.617 178.589 176.117 -0.241 0.000 1.100 69 I CA 1.160 62.364 61.300 -0.161 0.000 1.374 69 I CB -0.175 37.734 38.000 -0.151 0.000 1.057 69 I HN 0.082 nan 8.210 nan 0.000 0.413 70 R N 0.409 120.747 120.500 -0.271 0.000 2.096 70 R HA -0.115 4.226 4.340 0.001 0.000 0.235 70 R C 2.417 178.589 176.300 -0.213 0.000 1.127 70 R CA 1.404 57.410 56.100 -0.156 0.000 0.968 70 R CB -0.774 29.542 30.300 0.027 0.000 0.861 70 R HN 0.460 nan 8.270 nan 0.000 0.440 71 G N 1.430 109.934 108.800 -0.493 0.000 2.446 71 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 71 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 71 G C 1.453 176.068 174.900 -0.474 0.000 1.168 71 G CA 0.746 45.266 45.100 -0.966 0.000 0.771 71 G HN 0.164 nan 8.290 nan 0.000 0.551 72 I N 1.492 121.860 120.570 -0.337 0.000 2.163 72 I HA -0.210 3.960 4.170 0.001 0.000 0.243 72 I C 3.319 179.267 176.117 -0.281 0.000 1.085 72 I CA 1.034 62.136 61.300 -0.331 0.000 1.347 72 I CB -0.274 37.507 38.000 -0.365 0.000 1.044 72 I HN 0.249 nan 8.210 nan 0.000 0.408 73 A N 0.533 123.221 122.820 -0.219 0.000 1.883 73 A HA -0.282 4.039 4.320 0.001 0.000 0.217 73 A C 2.417 179.934 177.584 -0.111 0.000 1.186 73 A CA 1.983 53.933 52.037 -0.145 0.000 0.624 73 A CB -0.577 18.361 19.000 -0.104 0.000 0.822 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 K N -0.933 119.417 120.400 -0.083 0.000 2.148 74 K HA -0.085 4.236 4.320 0.001 0.000 0.204 74 K C 2.005 178.559 176.600 -0.078 0.000 1.050 74 K CA 1.100 57.407 56.287 0.033 0.000 0.942 74 K CB -0.365 32.281 32.500 0.243 0.000 0.724 74 K HN 0.450 nan 8.250 nan 0.000 0.446 75 G N 0.142 108.728 108.800 -0.356 0.000 2.394 75 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 75 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 75 G C 1.334 175.990 174.900 -0.407 0.000 1.165 75 G CA 0.681 45.327 45.100 -0.757 0.000 0.784 75 G HN 0.354 nan 8.290 nan 0.000 0.535 76 A N -0.202 122.453 122.820 -0.274 0.000 2.251 76 A HA 0.387 4.707 4.320 0.001 0.000 0.209 76 A C 0.844 178.357 177.584 -0.118 0.000 1.187 76 A CA 0.802 52.730 52.037 -0.183 0.000 0.823 76 A CB -0.240 18.656 19.000 -0.173 0.000 0.846 76 A HN 0.429 nan 8.150 nan 0.000 0.486 77 E N -0.394 119.744 120.200 -0.102 0.000 2.320 77 E HA -0.176 4.175 4.350 0.001 0.000 0.234 77 E C -0.534 176.042 176.600 -0.041 0.000 1.183 77 E CA 0.365 56.735 56.400 -0.050 0.000 0.713 77 E CB -0.836 28.844 29.700 -0.034 0.000 1.226 77 E HN 0.537 nan 8.360 nan 0.000 0.382 78 R N 0.399 120.867 120.500 -0.052 0.000 2.919 78 R HA 0.385 4.725 4.340 0.001 0.000 0.260 78 R C -0.225 176.055 176.300 -0.034 0.000 1.067 78 R CA -0.932 55.142 56.100 -0.043 0.000 1.003 78 R CB 0.650 30.915 30.300 -0.059 0.000 1.192 78 R HN -0.046 nan 8.270 nan 0.000 0.488 79 D N 0.621 121.005 120.400 -0.026 0.000 2.382 79 D HA 0.025 4.665 4.640 0.001 0.000 0.245 79 D C 1.469 177.749 176.300 -0.032 0.000 1.120 79 D CA -0.154 53.836 54.000 -0.017 0.000 0.890 79 D CB 1.354 42.149 40.800 -0.007 0.000 1.201 79 D HN 0.076 nan 8.370 nan 0.000 0.433 80 V N 2.367 122.266 119.914 -0.025 0.000 2.317 80 V HA -0.323 3.798 4.120 0.001 0.000 0.251 80 V C 2.530 178.605 176.094 -0.031 0.000 1.065 80 V CA 2.446 64.718 62.300 -0.047 0.000 1.049 80 V CB -0.815 30.987 31.823 -0.034 0.000 0.651 80 V HN 0.686 nan 8.190 nan 0.000 0.450 81 S N 0.063 115.758 115.700 -0.009 0.000 2.383 81 S HA -0.297 4.173 4.470 0.001 0.000 0.229 81 S C 1.783 176.334 174.600 -0.081 0.000 1.030 81 S CA 1.885 60.068 58.200 -0.028 0.000 1.002 81 S CB -0.558 62.629 63.200 -0.022 0.000 0.829 81 S HN 0.750 nan 8.310 nan 0.000 0.467 82 E N 0.632 120.790 120.200 -0.070 0.000 2.106 82 E HA -0.037 4.314 4.350 0.001 0.000 0.192 82 E C 1.933 178.483 176.600 -0.083 0.000 0.984 82 E CA 1.101 57.454 56.400 -0.079 0.000 0.806 82 E CB -0.175 29.494 29.700 -0.052 0.000 0.750 82 E HN 0.486 nan 8.360 nan 0.000 0.458 83 I N 0.642 121.162 120.570 -0.083 0.000 2.353 83 I HA -0.163 4.007 4.170 0.001 0.000 0.248 83 I C 2.395 178.468 176.117 -0.072 0.000 1.119 83 I CA 0.799 62.044 61.300 -0.092 0.000 1.417 83 I CB -1.134 36.792 38.000 -0.124 0.000 1.078 83 I HN -0.013 nan 8.210 nan 0.000 0.421 84 V N 0.939 120.820 119.914 -0.055 0.000 2.287 84 V HA -0.337 3.783 4.120 0.001 0.000 0.248 84 V C 2.678 178.724 176.094 -0.080 0.000 1.053 84 V CA 2.105 64.391 62.300 -0.023 0.000 1.027 84 V CB -0.656 31.182 31.823 0.026 0.000 0.646 84 V HN 0.421 nan 8.190 nan 0.000 0.447 85 M N -0.545 118.955 119.600 -0.167 0.000 2.082 85 M HA -0.229 4.251 4.480 0.001 0.000 0.258 85 M C 2.149 178.397 176.300 -0.088 0.000 1.069 85 M CA 2.108 57.250 55.300 -0.264 0.000 1.102 85 M CB -0.241 32.141 32.600 -0.364 0.000 1.336 85 M HN 0.286 nan 8.290 nan 0.000 0.404 86 L N -0.046 121.145 121.223 -0.053 0.000 2.131 86 L HA -0.236 4.105 4.340 0.001 0.000 0.210 86 L C 1.879 178.718 176.870 -0.052 0.000 1.092 86 L CA 1.088 55.919 54.840 -0.015 0.000 0.759 86 L CB -0.844 41.205 42.059 -0.016 0.000 0.903 86 L HN 0.445 nan 8.230 nan 0.000 0.435 87 N N -0.592 118.072 118.700 -0.060 0.000 2.398 87 N HA -0.033 4.708 4.740 0.001 0.000 0.188 87 N C 0.747 176.205 175.510 -0.086 0.000 1.122 87 N CA 1.201 54.204 53.050 -0.079 0.000 0.866 87 N CB 0.371 38.839 38.487 -0.033 0.000 0.970 87 N HN 0.397 nan 8.380 nan 0.000 0.462 88 T N -2.999 111.534 114.554 -0.035 0.000 3.487 88 T HA 0.282 4.633 4.350 0.001 0.000 0.287 88 T C 1.084 175.861 174.700 0.128 0.000 1.004 88 T CA -0.576 61.550 62.100 0.044 0.000 0.977 88 T CB 0.656 69.579 68.868 0.091 0.000 1.180 88 T HN -0.063 nan 8.240 nan 0.000 0.490 89 R N 1.796 122.335 120.500 0.065 0.000 2.091 89 R HA -0.138 4.202 4.340 0.001 0.000 0.238 89 R C 2.504 178.934 176.300 0.218 0.000 1.136 89 R CA 2.382 58.587 56.100 0.175 0.000 0.959 89 R CB -0.734 29.640 30.300 0.123 0.000 0.856 89 R HN 0.598 nan 8.270 nan 0.000 0.437 90 T N -1.967 112.704 114.554 0.194 0.000 2.833 90 T HA -0.088 4.263 4.350 0.001 0.000 0.269 90 T C 1.363 176.247 174.700 0.307 0.000 1.054 90 T CA 1.474 63.740 62.100 0.277 0.000 1.135 90 T CB -0.071 68.994 68.868 0.328 0.000 0.869 90 T HN 0.302 nan 8.240 nan 0.000 0.466 91 E N 0.340 120.701 120.200 0.268 0.000 2.075 91 E HA 0.233 4.583 4.350 0.001 0.000 0.190 91 E C 1.554 178.334 176.600 0.300 0.000 0.969 91 E CA 0.457 57.012 56.400 0.258 0.000 0.815 91 E CB -0.527 29.297 29.700 0.206 0.000 0.776 91 E HN 0.516 nan 8.360 nan 0.000 0.457 92 F N 0.828 120.866 119.950 0.145 0.000 2.206 92 F HA 0.118 4.646 4.527 0.001 0.000 0.298 92 F C 1.566 177.457 175.800 0.152 0.000 1.090 92 F CA 1.122 59.200 58.000 0.131 0.000 1.323 92 F CB -0.005 39.055 39.000 0.100 0.000 1.028 92 F HN -0.014 nan 8.300 nan 0.000 0.492 93 A N -0.844 122.039 122.820 0.104 0.000 2.507 93 A HA 0.099 4.419 4.320 0.001 0.000 0.270 93 A C -0.222 177.418 177.584 0.092 0.000 1.318 93 A CA -0.471 51.570 52.037 0.006 0.000 0.924 93 A CB -1.779 17.283 19.000 0.104 0.000 1.061 93 A HN 0.389 nan 8.150 nan 0.000 0.516 94 Y N 0.864 121.187 120.300 0.039 0.000 2.805 94 Y HA 0.237 4.787 4.550 0.001 0.000 0.331 94 Y C 1.400 177.320 175.900 0.034 0.000 1.241 94 Y CA 1.387 59.527 58.100 0.066 0.000 1.546 94 Y CB 0.153 38.659 38.460 0.077 0.000 1.248 94 Y HN 0.652 nan 8.280 nan 0.000 0.559 95 G N 4.698 113.133 108.800 -0.608 0.000 2.176 95 G HA2 -0.259 3.702 3.960 0.001 0.000 0.253 95 G HA3 -0.259 3.702 3.960 0.001 0.000 0.253 95 G C -0.311 174.467 174.900 -0.203 0.000 0.979 95 G CA 0.124 44.928 45.100 -0.494 0.000 0.641 95 G HN 0.693 nan 8.290 nan 0.000 0.530 96 L N 0.619 121.771 121.223 -0.117 0.000 2.270 96 L HA 0.392 4.732 4.340 0.001 0.000 0.286 96 L C 1.613 178.472 176.870 -0.018 0.000 1.059 96 L CA -0.668 54.142 54.840 -0.049 0.000 0.839 96 L CB 1.076 43.123 42.059 -0.020 0.000 1.221 96 L HN 0.038 nan 8.230 nan 0.000 0.431 97 K N 2.125 122.503 120.400 -0.037 0.000 2.211 97 K HA -0.111 4.210 4.320 0.001 0.000 0.203 97 K C 2.032 178.657 176.600 0.043 0.000 1.050 97 K CA 1.252 57.516 56.287 -0.039 0.000 0.945 97 K CB 0.073 32.536 32.500 -0.063 0.000 0.732 97 K HN 0.777 nan 8.250 nan 0.000 0.451 98 A N 1.380 124.252 122.820 0.086 0.000 2.019 98 A HA -0.091 4.229 4.320 0.001 0.000 0.219 98 A C 2.146 179.935 177.584 0.341 0.000 1.164 98 A CA 1.726 53.877 52.037 0.191 0.000 0.644 98 A CB -0.414 18.670 19.000 0.140 0.000 0.805 98 A HN 0.310 nan 8.150 nan 0.000 0.449 99 A N -0.676 122.316 122.820 0.287 0.000 2.278 99 A HA 0.230 4.550 4.320 0.001 0.000 0.212 99 A C 0.997 178.882 177.584 0.502 0.000 1.213 99 A CA -0.343 51.959 52.037 0.441 0.000 0.840 99 A CB -0.175 19.006 19.000 0.301 0.000 0.866 99 A HN 0.494 nan 8.150 nan 0.000 0.489 100 R N 1.684 122.397 120.500 0.355 0.000 2.390 100 R HA 0.296 4.637 4.340 0.001 0.000 0.291 100 R C -0.582 175.922 176.300 0.341 0.000 1.070 100 R CA -0.270 56.006 56.100 0.293 0.000 1.014 100 R CB 0.703 31.075 30.300 0.120 0.000 1.007 100 R HN 0.529 nan 8.270 nan 0.000 0.466 101 D N 1.060 121.603 120.400 0.238 0.000 2.437 101 D HA 0.480 5.120 4.640 0.001 0.000 0.259 101 D C 0.120 176.445 176.300 0.040 0.000 1.118 101 D CA -0.674 53.363 54.000 0.060 0.000 1.017 101 D CB 1.282 41.981 40.800 -0.169 0.000 1.120 101 D HN 0.525 nan 8.370 nan 0.000 0.541 102 G N -2.150 106.569 108.800 -0.135 0.000 2.680 102 G HA2 0.721 4.681 3.960 0.001 0.000 0.290 102 G HA3 0.721 4.681 3.960 0.001 0.000 0.290 102 G C -1.711 173.129 174.900 -0.099 0.000 1.355 102 G CA -0.591 44.469 45.100 -0.068 0.000 0.903 102 G HN 0.773 nan 8.290 nan 0.000 0.474 103 A N -0.528 122.287 122.820 -0.008 0.000 2.599 103 A HA 0.813 5.134 4.320 0.001 0.000 0.294 103 A C -0.796 176.827 177.584 0.064 0.000 1.055 103 A CA -0.525 51.542 52.037 0.050 0.000 0.683 103 A CB 1.466 20.557 19.000 0.151 0.000 1.278 103 A HN 1.009 nan 8.150 nan 0.000 0.412 104 T N 1.840 116.464 114.554 0.117 0.000 2.841 104 T HA 0.722 5.072 4.350 0.001 0.000 0.285 104 T C -0.594 174.299 174.700 0.322 0.000 0.991 104 T CA -0.232 61.984 62.100 0.192 0.000 0.966 104 T CB 1.556 70.559 68.868 0.227 0.000 0.962 104 T HN 0.707 nan 8.240 nan 0.000 0.438 105 T N 2.319 117.052 114.554 0.298 0.000 2.893 105 T HA 0.832 5.183 4.350 0.001 0.000 0.293 105 T C -0.906 174.043 174.700 0.415 0.000 1.027 105 T CA -0.686 61.633 62.100 0.364 0.000 0.988 105 T CB 1.758 70.808 68.868 0.304 0.000 1.043 105 T HN 0.835 nan 8.240 nan 0.000 0.461 106 A N 2.178 125.324 122.820 0.544 0.000 2.549 106 A HA 0.774 5.094 4.320 0.001 0.000 0.297 106 A C -2.195 175.717 177.584 0.547 0.000 1.061 106 A CA -0.706 51.604 52.037 0.455 0.000 0.690 106 A CB 1.485 20.670 19.000 0.309 0.000 1.287 106 A HN 0.808 nan 8.150 nan 0.000 0.402 107 Y N 0.490 120.971 120.300 0.302 0.000 2.406 107 Y HA 0.589 5.139 4.550 0.001 0.000 0.340 107 Y C -0.932 175.082 175.900 0.190 0.000 0.975 107 Y CA -0.847 57.404 58.100 0.252 0.000 1.056 107 Y CB 1.911 40.481 38.460 0.184 0.000 1.210 107 Y HN 0.819 nan 8.280 nan 0.000 0.448 108 C N 5.717 124.967 119.300 -0.084 0.000 2.364 108 C HA 0.390 4.851 4.460 0.001 0.000 0.324 108 C C -0.507 174.397 174.990 -0.143 0.000 1.234 108 C CA -0.835 58.198 59.018 0.025 0.000 1.417 108 C CB 0.818 28.629 27.740 0.119 0.000 2.101 108 C HN 0.796 nan 8.230 nan 0.000 0.466 109 Q N 2.573 122.415 119.800 0.070 0.000 2.314 109 Q HA 0.727 5.067 4.340 0.001 0.000 0.258 109 Q C -1.196 174.819 176.000 0.025 0.000 0.954 109 Q CA 0.668 56.507 55.803 0.059 0.000 0.890 109 Q CB 0.407 29.238 28.738 0.155 0.000 1.210 109 Q HN 0.719 nan 8.270 nan 0.000 0.410 110 L N 5.918 127.138 121.223 -0.004 0.000 2.434 110 L HA 0.449 4.789 4.340 0.001 0.000 0.260 110 L C -1.841 175.026 176.870 -0.005 0.000 0.983 110 L CA -1.922 52.911 54.840 -0.010 0.000 0.820 110 L CB 2.696 44.736 42.059 -0.031 0.000 1.361 110 L HN 0.597 nan 8.230 nan 0.000 0.410 111 P HA -0.057 nan 4.420 nan 0.000 0.226 111 P C 0.413 177.714 177.300 0.002 0.000 1.153 111 P CA 0.964 64.064 63.100 0.000 0.000 0.777 111 P CB 0.329 32.025 31.700 -0.007 0.000 0.794 112 N N -0.179 118.517 118.700 -0.007 0.000 2.412 112 N HA 0.135 4.876 4.740 0.001 0.000 0.184 112 N C 0.859 176.376 175.510 0.012 0.000 1.101 112 N CA 0.964 54.014 53.050 -0.001 0.000 0.881 112 N CB 0.384 38.863 38.487 -0.013 0.000 0.969 112 N HN 0.174 nan 8.380 nan 0.000 0.459 113 G N -0.175 108.633 108.800 0.013 0.000 2.931 113 G HA2 0.210 4.170 3.960 0.001 0.000 0.675 113 G HA3 0.210 4.170 3.960 0.001 0.000 0.675 113 G C -0.684 174.212 174.900 -0.008 0.000 1.339 113 G CA -0.489 44.628 45.100 0.029 0.000 0.866 113 G HN 0.289 nan 8.290 nan 0.000 0.616 114 A N 1.589 124.403 122.820 -0.009 0.000 2.425 114 A HA 0.730 5.051 4.320 0.001 0.000 0.242 114 A C 0.544 178.041 177.584 -0.146 0.000 1.077 114 A CA 0.246 52.192 52.037 -0.152 0.000 0.781 114 A CB 0.356 19.174 19.000 -0.305 0.000 1.020 114 A HN 1.350 nan 8.150 nan 0.000 0.494 115 L N 1.023 122.010 121.223 -0.393 0.000 2.362 115 L HA 0.616 4.956 4.340 0.001 0.000 0.271 115 L C -0.010 176.569 176.870 -0.485 0.000 1.002 115 L CA -0.337 54.168 54.840 -0.558 0.000 0.818 115 L CB 1.860 43.238 42.059 -1.135 0.000 1.298 115 L HN 0.913 nan 8.230 nan 0.000 0.420 116 Q N 1.322 121.055 119.800 -0.112 0.000 2.379 116 Q HA 0.769 5.109 4.340 0.001 0.000 0.278 116 Q C -1.270 174.983 176.000 0.423 0.000 1.068 116 Q CA -0.572 55.418 55.803 0.311 0.000 0.816 116 Q CB 3.120 32.178 28.738 0.532 0.000 1.387 116 Q HN 0.813 nan 8.270 nan 0.000 0.413 117 G N 1.510 110.572 108.800 0.437 0.000 2.506 117 G HA2 0.460 4.420 3.960 0.001 0.000 0.292 117 G HA3 0.460 4.420 3.960 0.001 0.000 0.292 117 G C -2.136 172.553 174.900 -0.352 0.000 1.425 117 G CA -0.453 44.608 45.100 -0.066 0.000 0.788 117 G HN 0.695 nan 8.290 nan 0.000 0.490 118 Q N -0.637 118.672 119.800 -0.819 0.000 2.482 118 Q HA 0.580 4.921 4.340 0.001 0.000 0.286 118 Q C -1.787 173.688 176.000 -0.874 0.000 1.007 118 Q CA -1.084 54.265 55.803 -0.758 0.000 0.801 118 Q CB 1.670 30.299 28.738 -0.183 0.000 1.455 118 Q HN 0.378 nan 8.270 nan 0.000 0.398 119 N N 0.641 119.050 118.700 -0.485 0.000 2.456 119 N HA 0.481 5.222 4.740 0.001 0.000 0.296 119 N C -1.919 173.482 175.510 -0.181 0.000 1.102 119 N CA -0.176 52.697 53.050 -0.295 0.000 0.924 119 N CB 1.082 39.550 38.487 -0.032 0.000 1.186 119 N HN 0.660 nan 8.380 nan 0.000 0.492 120 W N 1.993 122.984 121.300 -0.516 0.000 2.600 120 W HA 0.376 5.037 4.660 0.001 0.000 0.325 120 W C -1.409 175.029 176.519 -0.134 0.000 1.034 120 W CA -0.545 56.600 57.345 -0.334 0.000 1.226 120 W CB 0.979 30.138 29.460 -0.502 0.000 1.379 120 W HN 0.355 nan 8.180 nan 0.000 0.466 121 D N 6.134 126.129 120.400 -0.676 0.000 2.362 121 D HA 0.531 5.171 4.640 0.001 0.000 0.247 121 D C -1.083 174.814 176.300 -0.671 0.000 1.050 121 D CA -0.068 53.629 54.000 -0.505 0.000 0.839 121 D CB 2.143 42.788 40.800 -0.257 0.000 1.283 121 D HN 0.192 nan 8.370 nan 0.000 0.477 122 F N 0.248 119.793 119.950 -0.675 0.000 3.250 122 F HA 0.377 4.904 4.527 0.001 0.000 0.326 122 F C -1.382 174.220 175.800 -0.329 0.000 1.154 122 F CA -1.669 55.986 58.000 -0.575 0.000 0.870 122 F CB 0.513 39.103 39.000 -0.683 0.000 1.476 122 F HN 0.117 nan 8.300 nan 0.000 0.491 123 F N 2.196 121.743 119.950 -0.671 0.000 2.608 123 F HA 0.116 4.644 4.527 0.001 0.000 0.380 123 F C 1.680 177.313 175.800 -0.279 0.000 1.083 123 F CA 0.832 58.560 58.000 -0.454 0.000 1.266 123 F CB 0.169 38.876 39.000 -0.489 0.000 1.076 123 F HN 0.329 nan 8.300 nan 0.000 0.574 124 S N 2.389 118.060 115.700 -0.050 0.000 2.387 124 S HA -0.279 4.191 4.470 0.001 0.000 0.230 124 S C 2.259 176.824 174.600 -0.058 0.000 1.035 124 S CA 1.310 59.478 58.200 -0.053 0.000 1.014 124 S CB -0.371 62.770 63.200 -0.099 0.000 0.836 124 S HN 0.785 nan 8.310 nan 0.000 0.466 125 A N 1.184 123.947 122.820 -0.094 0.000 2.076 125 A HA -0.111 4.209 4.320 0.001 0.000 0.220 125 A C 2.251 179.710 177.584 -0.208 0.000 1.160 125 A CA 1.884 53.845 52.037 -0.126 0.000 0.653 125 A CB -0.922 18.028 19.000 -0.083 0.000 0.801 125 A HN 0.651 nan 8.150 nan 0.000 0.455 126 T N -3.301 111.102 114.554 -0.251 0.000 3.081 126 T HA 0.114 4.464 4.350 0.001 0.000 0.250 126 T C 1.595 176.319 174.700 0.040 0.000 1.100 126 T CA 0.843 62.828 62.100 -0.190 0.000 1.038 126 T CB -0.036 68.750 68.868 -0.137 0.000 0.962 126 T HN 0.490 nan 8.240 nan 0.000 0.516 127 K N 2.125 122.567 120.400 0.070 0.000 2.103 127 K HA -0.211 4.109 4.320 0.001 0.000 0.207 127 K C 2.251 178.897 176.600 0.077 0.000 1.048 127 K CA 1.914 58.276 56.287 0.125 0.000 0.930 127 K CB -0.201 32.363 32.500 0.107 0.000 0.716 127 K HN 0.740 nan 8.250 nan 0.000 0.444 128 E N -0.475 119.744 120.200 0.031 0.000 2.472 128 E HA -0.143 4.208 4.350 0.001 0.000 0.200 128 E C 0.718 177.324 176.600 0.010 0.000 1.046 128 E CA 0.849 57.259 56.400 0.016 0.000 0.871 128 E CB -0.029 29.672 29.700 0.002 0.000 0.806 128 E HN 0.273 nan 8.360 nan 0.000 0.533 129 N N 0.508 119.220 118.700 0.019 0.000 2.280 129 N HA 0.145 4.885 4.740 0.001 0.000 0.192 129 N C -0.133 175.387 175.510 0.017 0.000 1.109 129 N CA 0.110 53.171 53.050 0.018 0.000 0.855 129 N CB 0.391 38.891 38.487 0.021 0.000 0.974 129 N HN 0.202 nan 8.380 nan 0.000 0.482 130 L N 2.061 123.296 121.223 0.019 0.000 2.410 130 L HA 0.316 4.656 4.340 0.001 0.000 0.273 130 L C 0.582 177.401 176.870 -0.086 0.000 1.152 130 L CA -0.174 54.640 54.840 -0.043 0.000 0.855 130 L CB 0.379 42.414 42.059 -0.039 0.000 1.129 130 L HN 0.061 nan 8.230 nan 0.000 0.463 131 I N 1.068 121.551 120.570 -0.144 0.000 3.239 131 I HA 0.732 4.903 4.170 0.001 0.000 0.314 131 I C -0.832 175.127 176.117 -0.264 0.000 1.126 131 I CA -1.191 60.007 61.300 -0.169 0.000 0.973 131 I CB 2.299 40.210 38.000 -0.148 0.000 1.252 131 I HN 0.605 nan 8.210 nan 0.000 0.463 132 R N 2.470 122.811 120.500 -0.265 0.000 2.750 132 R HA 0.820 5.160 4.340 0.001 0.000 0.281 132 R C -2.045 174.067 176.300 -0.313 0.000 0.972 132 R CA -0.929 54.965 56.100 -0.343 0.000 0.912 132 R CB 1.988 32.113 30.300 -0.292 0.000 1.187 132 R HN 0.733 nan 8.270 nan 0.000 0.464 133 L N 1.508 122.428 121.223 -0.505 0.000 2.362 133 L HA 0.485 4.825 4.340 0.001 0.000 0.271 133 L C -0.520 176.261 176.870 -0.148 0.000 1.002 133 L CA -0.938 53.661 54.840 -0.401 0.000 0.818 133 L CB 2.681 44.318 42.059 -0.703 0.000 1.298 133 L HN 0.730 nan 8.230 nan 0.000 0.420 134 T N 3.785 118.353 114.554 0.024 0.000 2.772 134 T HA 0.594 4.944 4.350 0.001 0.000 0.288 134 T C -0.211 174.538 174.700 0.081 0.000 0.994 134 T CA -0.189 61.980 62.100 0.116 0.000 0.951 134 T CB 0.723 69.700 68.868 0.180 0.000 0.933 134 T HN 0.262 nan 8.240 nan 0.000 0.447 135 I N 3.785 124.444 120.570 0.148 0.000 2.389 135 I HA 0.429 4.600 4.170 0.001 0.000 0.288 135 I C 0.267 176.456 176.117 0.120 0.000 0.999 135 I CA -0.786 60.593 61.300 0.133 0.000 1.129 135 I CB 1.458 39.569 38.000 0.185 0.000 1.288 135 I HN 0.304 nan 8.210 nan 0.000 0.444 136 R N 5.990 126.542 120.500 0.088 0.000 2.338 136 R HA 0.556 4.896 4.340 0.001 0.000 0.317 136 R C -1.022 175.315 176.300 0.062 0.000 0.968 136 R CA -0.680 55.462 56.100 0.070 0.000 0.849 136 R CB 1.740 32.075 30.300 0.058 0.000 1.128 136 R HN 0.562 nan 8.270 nan 0.000 0.448 137 Q N 1.459 121.290 119.800 0.053 0.000 2.275 137 Q HA 0.367 4.707 4.340 0.001 0.000 0.266 137 Q C -0.953 175.067 176.000 0.032 0.000 1.002 137 Q CA -0.760 55.073 55.803 0.051 0.000 0.761 137 Q CB 2.504 31.280 28.738 0.064 0.000 1.255 137 Q HN 0.715 nan 8.270 nan 0.000 0.446 138 A N 1.557 124.394 122.820 0.029 0.000 2.573 138 A HA 0.354 4.674 4.320 0.001 0.000 0.250 138 A C 1.352 178.943 177.584 0.012 0.000 1.049 138 A CA 1.292 53.340 52.037 0.018 0.000 0.767 138 A CB -0.743 18.268 19.000 0.017 0.000 0.965 138 A HN 1.162 nan 8.150 nan 0.000 0.514 139 G N 1.301 110.103 108.800 0.002 0.000 2.199 139 G HA2 -0.206 3.754 3.960 0.001 0.000 0.254 139 G HA3 -0.206 3.754 3.960 0.001 0.000 0.254 139 G C 0.087 174.983 174.900 -0.007 0.000 0.982 139 G CA 0.467 45.565 45.100 -0.003 0.000 0.632 139 G HN 0.833 nan 8.290 nan 0.000 0.529 140 L N 0.704 121.925 121.223 -0.004 0.000 2.322 140 L HA 0.536 4.877 4.340 0.001 0.000 0.269 140 L C -2.116 174.734 176.870 -0.033 0.000 1.012 140 L CA -2.566 52.269 54.840 -0.009 0.000 0.815 140 L CB 1.801 43.868 42.059 0.014 0.000 1.295 140 L HN -0.175 nan 8.230 nan 0.000 0.438 141 P HA 0.033 nan 4.420 nan 0.000 0.268 141 P C -0.679 176.566 177.300 -0.093 0.000 1.205 141 P CA -0.056 62.972 63.100 -0.120 0.000 0.771 141 P CB 0.360 31.973 31.700 -0.145 0.000 0.858 142 T N 3.962 118.438 114.554 -0.129 0.000 2.901 142 T HA 0.275 4.625 4.350 0.001 0.000 0.301 142 T C 0.550 175.287 174.700 0.061 0.000 1.012 142 T CA 0.280 62.378 62.100 -0.003 0.000 1.135 142 T CB -0.238 68.668 68.868 0.063 0.000 0.936 142 T HN 0.179 nan 8.240 nan 0.000 0.539 143 I N 3.140 123.828 120.570 0.197 0.000 2.441 143 I HA 0.446 4.617 4.170 0.001 0.000 0.295 143 I C 0.138 176.498 176.117 0.404 0.000 0.994 143 I CA -0.797 60.670 61.300 0.279 0.000 1.144 143 I CB 1.654 39.778 38.000 0.207 0.000 1.314 143 I HN 0.334 nan 8.210 nan 0.000 0.445 144 K N 6.675 127.350 120.400 0.458 0.000 2.502 144 K HA 0.612 4.932 4.320 0.001 0.000 0.254 144 K C -1.374 175.516 176.600 0.483 0.000 0.947 144 K CA -0.538 55.960 56.287 0.351 0.000 0.834 144 K CB 1.936 34.530 32.500 0.158 0.000 1.112 144 K HN 0.497 nan 8.250 nan 0.000 0.427 145 F N 0.471 120.473 119.950 0.087 0.000 2.645 145 F HA 0.584 5.111 4.527 0.001 0.000 0.310 145 F C -1.251 174.501 175.800 -0.080 0.000 1.102 145 F CA -1.523 56.499 58.000 0.037 0.000 0.952 145 F CB 0.765 39.779 39.000 0.023 0.000 1.326 145 F HN 0.086 nan 8.300 nan 0.000 0.456 146 I N 1.992 122.506 120.570 -0.094 0.000 2.353 146 I HA 0.545 4.716 4.170 0.001 0.000 0.293 146 I C 0.094 176.042 176.117 -0.282 0.000 0.992 146 I CA -0.080 60.999 61.300 -0.369 0.000 1.268 146 I CB 0.875 38.433 38.000 -0.738 0.000 1.387 146 I HN 0.866 nan 8.210 nan 0.000 0.478 147 T N 5.121 119.481 114.554 -0.323 0.000 2.868 147 T HA 0.373 4.724 4.350 0.001 0.000 0.306 147 T C -0.799 173.807 174.700 -0.156 0.000 1.224 147 T CA -0.662 61.338 62.100 -0.167 0.000 1.012 147 T CB 1.438 70.282 68.868 -0.040 0.000 1.221 147 T HN 0.572 nan 8.240 nan 0.000 0.499 148 E N 1.709 121.858 120.200 -0.084 0.000 2.316 148 E HA 0.533 4.883 4.350 0.001 0.000 0.275 148 E C 0.112 176.732 176.600 0.033 0.000 1.029 148 E CA -0.668 55.727 56.400 -0.007 0.000 0.871 148 E CB 0.898 30.626 29.700 0.046 0.000 1.022 148 E HN 0.736 nan 8.360 nan 0.000 0.418 149 A N 2.694 125.539 122.820 0.042 0.000 2.565 149 A HA 0.321 4.641 4.320 0.001 0.000 0.237 149 A C 1.394 179.025 177.584 0.079 0.000 1.053 149 A CA 0.761 52.857 52.037 0.099 0.000 0.755 149 A CB -0.514 18.520 19.000 0.056 0.000 0.980 149 A HN 0.926 nan 8.150 nan 0.000 0.506 150 G N 1.295 110.152 108.800 0.095 0.000 2.195 150 G HA2 -0.203 3.757 3.960 0.001 0.000 0.246 150 G HA3 -0.203 3.757 3.960 0.001 0.000 0.246 150 G C 0.129 175.001 174.900 -0.047 0.000 0.984 150 G CA 0.206 45.192 45.100 -0.190 0.000 0.633 150 G HN 0.849 nan 8.290 nan 0.000 0.525 151 I N 1.910 122.557 120.570 0.128 0.000 2.353 151 I HA 0.389 4.559 4.170 0.001 0.000 0.293 151 I C 1.863 178.135 176.117 0.259 0.000 0.992 151 I CA -0.611 60.769 61.300 0.132 0.000 1.268 151 I CB 1.315 39.376 38.000 0.102 0.000 1.387 151 I HN 0.244 nan 8.210 nan 0.000 0.478 152 I N 2.019 122.674 120.570 0.142 0.000 3.578 152 I HA 0.408 4.578 4.170 0.001 0.000 0.295 152 I C 0.674 176.755 176.117 -0.059 0.000 1.280 152 I CA 0.094 61.468 61.300 0.122 0.000 1.347 152 I CB 0.076 38.057 38.000 -0.032 0.000 1.051 152 I HN 0.530 nan 8.210 nan 0.000 0.460 153 G N 0.840 109.571 108.800 -0.115 0.000 2.728 153 G HA2 0.502 4.462 3.960 0.001 0.000 0.294 153 G HA3 0.502 4.462 3.960 0.001 0.000 0.294 153 G C -1.083 173.634 174.900 -0.305 0.000 1.398 153 G CA -0.439 44.370 45.100 -0.485 0.000 1.183 153 G HN 0.080 nan 8.290 nan 0.000 0.578 154 K N 0.785 120.973 120.400 -0.353 0.000 2.712 154 K HA 0.646 4.966 4.320 0.001 0.000 0.311 154 K C -0.964 175.551 176.600 -0.142 0.000 1.218 154 K CA 0.018 56.169 56.287 -0.225 0.000 0.987 154 K CB 0.542 33.036 32.500 -0.011 0.000 3.372 154 K HN 0.514 nan 8.250 nan 0.000 1.126 155 V N 1.387 121.340 119.914 0.066 0.000 2.407 155 V HA 0.828 4.949 4.120 0.001 0.000 0.291 155 V C 0.069 176.334 176.094 0.284 0.000 1.018 155 V CA 0.162 62.560 62.300 0.163 0.000 0.842 155 V CB 0.618 32.594 31.823 0.254 0.000 0.996 155 V HN 0.817 nan 8.190 nan 0.000 0.426 156 G N 4.212 113.207 108.800 0.324 0.000 2.364 156 G HA2 0.634 4.595 3.960 0.001 0.000 0.286 156 G HA3 0.634 4.595 3.960 0.001 0.000 0.286 156 G C -1.621 173.543 174.900 0.440 0.000 1.241 156 G CA -0.075 45.304 45.100 0.466 0.000 0.887 156 G HN 0.907 nan 8.290 nan 0.000 0.484 157 F N -0.079 120.008 119.950 0.229 0.000 2.715 157 F HA 0.891 5.418 4.527 0.001 0.000 0.318 157 F C -1.018 174.958 175.800 0.293 0.000 1.141 157 F CA -2.083 55.997 58.000 0.132 0.000 0.950 157 F CB 0.998 40.032 39.000 0.057 0.000 1.374 157 F HN 0.868 nan 8.300 nan 0.000 0.477 158 N N -1.338 117.351 118.700 -0.019 0.000 2.629 158 N HA 0.375 5.115 4.740 0.001 0.000 0.279 158 N C -0.060 174.913 175.510 -0.894 0.000 1.344 158 N CA -0.181 52.709 53.050 -0.266 0.000 0.789 158 N CB 1.085 39.482 38.487 -0.150 0.000 1.508 158 N HN 0.658 nan 8.380 nan 0.000 0.516 159 S N -1.936 112.999 115.700 -1.276 0.000 2.507 159 S HA 0.017 4.487 4.470 0.001 0.000 0.235 159 S C 1.429 175.674 174.600 -0.592 0.000 0.988 159 S CA 0.496 57.856 58.200 -1.401 0.000 0.944 159 S CB -0.700 61.877 63.200 -1.038 0.000 0.762 159 S HN 0.787 nan 8.310 nan 0.000 0.526 160 A N 0.786 123.381 122.820 -0.375 0.000 2.251 160 A HA 0.576 4.897 4.320 0.001 0.000 0.209 160 A C 1.758 179.279 177.584 -0.104 0.000 1.187 160 A CA 0.454 52.379 52.037 -0.186 0.000 0.823 160 A CB -1.012 17.914 19.000 -0.124 0.000 0.846 160 A HN 1.441 nan 8.150 nan 0.000 0.486 161 G N -1.537 107.194 108.800 -0.115 0.000 2.157 161 G HA2 -0.201 3.759 3.960 0.001 0.000 0.248 161 G HA3 -0.201 3.759 3.960 0.001 0.000 0.248 161 G C 0.157 175.134 174.900 0.128 0.000 0.979 161 G CA 0.087 45.225 45.100 0.064 0.000 0.650 161 G HN 0.770 nan 8.290 nan 0.000 0.529 162 V N 1.145 121.084 119.914 0.041 0.000 2.470 162 V HA 0.609 4.729 4.120 0.001 0.000 0.276 162 V C 0.803 176.926 176.094 0.049 0.000 1.040 162 V CA 0.349 62.674 62.300 0.042 0.000 1.008 162 V CB 1.119 32.941 31.823 -0.001 0.000 0.990 162 V HN 1.174 nan 8.190 nan 0.000 0.477 163 A N 5.386 128.195 122.820 -0.017 0.000 2.342 163 A HA 0.859 5.179 4.320 0.001 0.000 0.323 163 A C -0.821 176.603 177.584 -0.267 0.000 1.125 163 A CA -0.536 51.296 52.037 -0.342 0.000 0.785 163 A CB 1.647 20.086 19.000 -0.935 0.000 1.221 163 A HN 0.625 nan 8.150 nan 0.000 0.463 164 V N 2.731 122.522 119.914 -0.204 0.000 2.656 164 V HA 0.437 4.557 4.120 0.001 0.000 0.307 164 V C -0.356 175.785 176.094 0.079 0.000 1.051 164 V CA -0.658 61.601 62.300 -0.068 0.000 0.893 164 V CB 1.851 33.632 31.823 -0.070 0.000 0.999 164 V HN 1.036 nan 8.190 nan 0.000 0.426 165 N N 1.904 120.656 118.700 0.085 0.000 2.312 165 N HA 0.695 5.435 4.740 0.001 0.000 0.296 165 N C -1.832 173.777 175.510 0.166 0.000 1.193 165 N CA -0.661 52.495 53.050 0.177 0.000 0.773 165 N CB 2.454 41.079 38.487 0.230 0.000 1.435 165 N HN 0.733 nan 8.380 nan 0.000 0.484 166 Y N 0.762 121.111 120.300 0.081 0.000 2.421 166 Y HA 0.534 5.084 4.550 0.001 0.000 0.339 166 Y C -1.766 174.265 175.900 0.218 0.000 0.996 166 Y CA -0.734 57.416 58.100 0.083 0.000 1.046 166 Y CB 1.149 39.596 38.460 -0.023 0.000 1.226 166 Y HN 0.558 nan 8.280 nan 0.000 0.445 167 N N 3.626 122.070 118.700 -0.428 0.000 2.296 167 N HA 0.668 5.409 4.740 0.001 0.000 0.294 167 N C -1.169 173.975 175.510 -0.611 0.000 1.033 167 N CA -0.612 52.267 53.050 -0.286 0.000 0.839 167 N CB 2.072 40.566 38.487 0.012 0.000 1.395 167 N HN 0.775 nan 8.380 nan 0.000 0.479 168 A N 1.344 123.961 122.820 -0.340 0.000 2.498 168 A HA 0.459 4.779 4.320 0.001 0.000 0.239 168 A C -0.501 176.823 177.584 -0.434 0.000 1.068 168 A CA 0.351 52.234 52.037 -0.257 0.000 0.766 168 A CB -0.126 18.891 19.000 0.028 0.000 1.003 168 A HN 0.624 nan 8.150 nan 0.000 0.497 169 L N 1.787 122.672 121.223 -0.563 0.000 2.472 169 L HA 0.507 4.847 4.340 0.001 0.000 0.260 169 L C -0.893 175.634 176.870 -0.571 0.000 0.963 169 L CA -0.228 54.255 54.840 -0.595 0.000 0.829 169 L CB 2.038 43.893 42.059 -0.340 0.000 1.348 169 L HN 0.730 nan 8.230 nan 0.000 0.408 170 H N 5.525 124.587 119.070 -0.013 0.000 2.429 170 H HA 0.396 4.953 4.556 0.001 0.000 0.237 170 H C -0.774 174.565 175.328 0.019 0.000 1.378 170 H CA -0.282 55.776 56.048 0.017 0.000 1.170 170 H CB 0.201 29.975 29.762 0.020 0.000 1.671 170 H HN 0.326 nan 8.280 nan 0.000 0.541 171 L N 1.065 122.328 121.223 0.066 0.000 2.371 171 L HA 0.182 4.522 4.340 0.001 0.000 0.272 171 L C 1.033 177.995 176.870 0.153 0.000 1.124 171 L CA -0.244 54.631 54.840 0.058 0.000 0.816 171 L CB 1.326 43.362 42.059 -0.039 0.000 1.129 171 L HN 0.258 nan 8.230 nan 0.000 0.448 172 Q N 1.694 121.584 119.800 0.150 0.000 2.352 172 Q HA 0.468 4.808 4.340 0.001 0.000 0.260 172 Q C -0.195 175.940 176.000 0.224 0.000 0.976 172 Q CA 0.380 56.320 55.803 0.227 0.000 0.881 172 Q CB 1.059 29.897 28.738 0.167 0.000 1.235 172 Q HN 0.829 nan 8.270 nan 0.000 0.419 173 G N 1.945 110.913 108.800 0.279 0.000 2.653 173 G HA2 0.173 4.134 3.960 0.001 0.000 0.656 173 G HA3 0.173 4.134 3.960 0.001 0.000 0.656 173 G C -2.306 172.494 174.900 -0.167 0.000 1.419 173 G CA -0.729 44.410 45.100 0.065 0.000 0.862 173 G HN 0.611 nan 8.290 nan 0.000 0.639 174 L N 1.638 122.665 121.223 -0.327 0.000 2.438 174 L HA 0.917 5.258 4.340 0.001 0.000 0.270 174 L C -0.110 176.667 176.870 -0.155 0.000 0.972 174 L CA -0.885 53.721 54.840 -0.391 0.000 0.831 174 L CB 1.881 43.447 42.059 -0.822 0.000 1.273 174 L HN 0.762 nan 8.230 nan 0.000 0.405 175 R N 6.759 127.223 120.500 -0.060 0.000 2.407 175 R HA 0.472 4.812 4.340 0.001 0.000 0.298 175 R C -2.103 174.213 176.300 0.026 0.000 1.166 175 R CA -1.487 54.609 56.100 -0.006 0.000 1.006 175 R CB 1.430 31.743 30.300 0.021 0.000 1.145 175 R HN 0.460 nan 8.270 nan 0.000 0.538 176 P HA -0.102 nan 4.420 nan 0.000 0.228 176 P C 0.763 178.111 177.300 0.079 0.000 1.151 176 P CA 1.158 64.295 63.100 0.061 0.000 0.770 176 P CB 0.279 32.012 31.700 0.055 0.000 0.786 177 T N -4.406 110.184 114.554 0.059 0.000 3.107 177 T HA 0.281 4.632 4.350 0.001 0.000 0.249 177 T C 1.140 175.894 174.700 0.090 0.000 1.096 177 T CA -0.094 62.038 62.100 0.054 0.000 1.012 177 T CB -0.435 68.441 68.868 0.014 0.000 0.977 177 T HN -0.001 nan 8.240 nan 0.000 0.527 178 G N 0.897 109.766 108.800 0.114 0.000 2.588 178 G HA2 0.465 4.425 3.960 0.001 0.000 0.281 178 G HA3 0.465 4.425 3.960 0.001 0.000 0.281 178 G C -0.516 174.536 174.900 0.254 0.000 1.236 178 G CA -0.585 44.602 45.100 0.145 0.000 0.969 178 G HN 0.353 nan 8.290 nan 0.000 0.504 179 V N 1.617 121.669 119.914 0.229 0.000 2.470 179 V HA 0.325 4.445 4.120 0.001 0.000 0.276 179 V C -1.867 174.243 176.094 0.027 0.000 1.040 179 V CA -1.626 60.772 62.300 0.164 0.000 1.008 179 V CB 1.048 32.895 31.823 0.040 0.000 0.990 179 V HN 0.496 nan 8.190 nan 0.000 0.477 180 P HA 0.117 nan 4.420 nan 0.000 0.269 180 P C 0.834 178.150 177.300 0.028 0.000 1.209 180 P CA 0.303 63.428 63.100 0.042 0.000 0.776 180 P CB 0.753 32.469 31.700 0.027 0.000 0.876 181 S N 1.869 117.677 115.700 0.180 0.000 2.383 181 S HA -0.264 4.207 4.470 0.001 0.000 0.229 181 S C 1.390 176.068 174.600 0.130 0.000 1.030 181 S CA 1.591 59.956 58.200 0.275 0.000 1.002 181 S CB -1.287 62.232 63.200 0.531 0.000 0.829 181 S HN 0.485 nan 8.310 nan 0.000 0.467 182 H N 0.772 119.773 119.070 -0.115 0.000 2.512 182 H HA 0.342 4.898 4.556 0.001 0.000 0.279 182 H C 1.891 177.050 175.328 -0.281 0.000 0.999 182 H CA 0.616 56.535 56.048 -0.214 0.000 1.283 182 H CB -0.170 29.466 29.762 -0.209 0.000 1.421 182 H HN 0.312 nan 8.280 nan 0.000 0.554 183 I N 0.396 120.845 120.570 -0.202 0.000 2.252 183 I HA -0.169 4.001 4.170 0.001 0.000 0.245 183 I C 2.446 178.331 176.117 -0.387 0.000 1.102 183 I CA 1.210 62.259 61.300 -0.419 0.000 1.385 183 I CB -1.252 36.366 38.000 -0.637 0.000 1.064 183 I HN 0.227 nan 8.210 nan 0.000 0.414 184 A N 0.959 123.609 122.820 -0.283 0.000 1.933 184 A HA -0.164 4.157 4.320 0.001 0.000 0.218 184 A C 2.411 179.878 177.584 -0.194 0.000 1.175 184 A CA 1.272 53.176 52.037 -0.221 0.000 0.628 184 A CB -0.796 18.083 19.000 -0.201 0.000 0.814 184 A HN 0.391 nan 8.150 nan 0.000 0.444 185 L N -1.225 119.863 121.223 -0.225 0.000 2.046 185 L HA -0.192 4.148 4.340 0.001 0.000 0.208 185 L C 2.766 179.448 176.870 -0.313 0.000 1.077 185 L CA 1.749 56.431 54.840 -0.264 0.000 0.747 185 L CB -0.407 41.417 42.059 -0.391 0.000 0.896 185 L HN 0.382 nan 8.230 nan 0.000 0.432 186 R N 0.894 121.160 120.500 -0.390 0.000 2.081 186 R HA -0.120 4.221 4.340 0.001 0.000 0.235 186 R C 2.065 178.206 176.300 -0.265 0.000 1.131 186 R CA 1.577 57.407 56.100 -0.450 0.000 0.960 186 R CB -0.648 29.236 30.300 -0.694 0.000 0.856 186 R HN 0.261 nan 8.270 nan 0.000 0.436 187 I N 0.405 120.865 120.570 -0.183 0.000 2.163 187 I HA -0.301 3.870 4.170 0.001 0.000 0.243 187 I C 2.299 178.389 176.117 -0.045 0.000 1.085 187 I CA 1.558 62.839 61.300 -0.032 0.000 1.347 187 I CB -0.499 37.480 38.000 -0.035 0.000 1.044 187 I HN 0.333 nan 8.210 nan 0.000 0.408 188 A N 0.759 123.530 122.820 -0.081 0.000 1.902 188 A HA -0.151 4.170 4.320 0.001 0.000 0.217 188 A C 2.247 179.790 177.584 -0.067 0.000 1.181 188 A CA 1.371 53.377 52.037 -0.052 0.000 0.623 188 A CB -0.849 18.112 19.000 -0.064 0.000 0.818 188 A HN 0.407 nan 8.150 nan 0.000 0.443 189 L N -0.705 120.443 121.223 -0.124 0.000 2.362 189 L HA -0.121 4.220 4.340 0.001 0.000 0.219 189 L C 1.945 178.768 176.870 -0.077 0.000 1.134 189 L CA 1.039 55.805 54.840 -0.124 0.000 0.807 189 L CB -0.298 41.612 42.059 -0.248 0.000 0.927 189 L HN 0.451 nan 8.230 nan 0.000 0.447 190 E N -1.029 119.140 120.200 -0.052 0.000 2.479 190 E HA 0.087 4.438 4.350 0.001 0.000 0.193 190 E C 0.340 176.937 176.600 -0.005 0.000 1.049 190 E CA -0.235 56.159 56.400 -0.010 0.000 0.870 190 E CB 0.471 30.198 29.700 0.045 0.000 0.944 190 E HN 0.278 nan 8.360 nan 0.000 0.492 191 S N 0.233 115.927 115.700 -0.010 0.000 2.616 191 S HA 0.078 4.548 4.470 0.001 0.000 0.277 191 S C 1.224 175.817 174.600 -0.011 0.000 1.234 191 S CA -0.410 57.791 58.200 0.002 0.000 1.028 191 S CB 1.473 64.687 63.200 0.024 0.000 0.988 191 S HN 0.276 nan 8.310 nan 0.000 0.522 192 T N -1.707 112.843 114.554 -0.006 0.000 3.081 192 T HA 0.237 4.587 4.350 0.001 0.000 0.250 192 T C 0.495 175.193 174.700 -0.004 0.000 1.100 192 T CA 0.212 62.301 62.100 -0.019 0.000 1.038 192 T CB -0.277 68.578 68.868 -0.022 0.000 0.962 192 T HN 0.620 nan 8.240 nan 0.000 0.516 193 S N -0.500 115.214 115.700 0.023 0.000 2.565 193 S HA 0.525 4.995 4.470 0.001 0.000 0.269 193 S C -2.914 171.741 174.600 0.092 0.000 1.153 193 S CA -1.194 57.034 58.200 0.047 0.000 0.835 193 S CB 1.632 64.859 63.200 0.045 0.000 1.122 193 S HN -0.165 nan 8.310 nan 0.000 0.462 194 P HA -0.037 nan 4.420 nan 0.000 0.215 194 P C 1.497 179.009 177.300 0.353 0.000 1.153 194 P CA 1.518 64.771 63.100 0.255 0.000 0.853 194 P CB -0.065 31.756 31.700 0.201 0.000 0.788 195 S N -0.581 115.227 115.700 0.181 0.000 2.370 195 S HA -0.256 4.214 4.470 0.001 0.000 0.226 195 S C 2.077 176.743 174.600 0.111 0.000 1.033 195 S CA 1.472 59.729 58.200 0.096 0.000 1.011 195 S CB -0.833 62.398 63.200 0.051 0.000 0.852 195 S HN 0.311 nan 8.310 nan 0.000 0.457 196 Q N 0.631 120.489 119.800 0.097 0.000 2.119 196 Q HA -0.056 4.285 4.340 0.001 0.000 0.201 196 Q C 2.197 178.248 176.000 0.086 0.000 0.972 196 Q CA 1.214 57.059 55.803 0.071 0.000 0.847 196 Q CB -0.321 28.445 28.738 0.045 0.000 0.903 196 Q HN 0.541 nan 8.270 nan 0.000 0.433 197 A N 0.189 123.093 122.820 0.140 0.000 1.883 197 A HA -0.235 4.085 4.320 0.001 0.000 0.217 197 A C 1.903 179.599 177.584 0.187 0.000 1.186 197 A CA 1.506 53.640 52.037 0.161 0.000 0.624 197 A CB -1.164 17.960 19.000 0.206 0.000 0.822 197 A HN 0.692 nan 8.150 nan 0.000 0.444 198 Y N 1.284 121.635 120.300 0.085 0.000 2.097 198 Y HA -0.270 4.280 4.550 0.001 0.000 0.282 198 Y C 1.959 177.785 175.900 -0.123 0.000 1.152 198 Y CA 2.236 60.227 58.100 -0.182 0.000 1.136 198 Y CB -0.368 37.660 38.460 -0.721 0.000 0.975 198 Y HN 0.367 nan 8.280 nan 0.000 0.498 199 D N -0.098 120.265 120.400 -0.062 0.000 2.116 199 D HA -0.190 4.450 4.640 0.001 0.000 0.193 199 D C 2.265 178.479 176.300 -0.143 0.000 0.998 199 D CA 1.757 55.687 54.000 -0.115 0.000 0.836 199 D CB -0.322 40.479 40.800 0.002 0.000 0.951 199 D HN 0.414 nan 8.370 nan 0.000 0.449 200 R N -0.157 120.299 120.500 -0.074 0.000 2.115 200 R HA 0.072 4.412 4.340 0.001 0.000 0.226 200 R C 2.490 178.748 176.300 -0.071 0.000 1.100 200 R CA 0.410 56.483 56.100 -0.045 0.000 0.980 200 R CB -0.084 30.216 30.300 -0.000 0.000 0.875 200 R HN 0.257 nan 8.270 nan 0.000 0.445 201 I N 0.004 120.499 120.570 -0.126 0.000 2.233 201 I HA -0.232 3.939 4.170 0.001 0.000 0.243 201 I C 2.192 178.179 176.117 -0.217 0.000 1.093 201 I CA 1.027 62.228 61.300 -0.166 0.000 1.380 201 I CB -0.197 37.697 38.000 -0.177 0.000 1.067 201 I HN -0.059 nan 8.210 nan 0.000 0.413 202 V N 0.768 120.473 119.914 -0.349 0.000 2.332 202 V HA -0.294 3.827 4.120 0.001 0.000 0.248 202 V C 2.276 178.266 176.094 -0.172 0.000 1.055 202 V CA 1.884 63.987 62.300 -0.328 0.000 1.038 202 V CB -0.687 30.818 31.823 -0.530 0.000 0.651 202 V HN 0.429 nan 8.190 nan 0.000 0.450 203 E N -0.375 119.744 120.200 -0.135 0.000 2.219 203 E HA -0.262 4.088 4.350 0.001 0.000 0.198 203 E C 2.255 178.843 176.600 -0.019 0.000 0.998 203 E CA 1.047 57.410 56.400 -0.062 0.000 0.818 203 E CB -0.102 29.575 29.700 -0.038 0.000 0.741 203 E HN 0.580 nan 8.360 nan 0.000 0.477 204 Q N -0.991 118.811 119.800 0.003 0.000 2.291 204 Q HA -0.045 4.296 4.340 0.001 0.000 0.205 204 Q C 1.547 177.569 176.000 0.037 0.000 0.970 204 Q CA 1.121 56.970 55.803 0.077 0.000 0.876 204 Q CB 0.218 29.047 28.738 0.151 0.000 0.935 204 Q HN 0.438 nan 8.270 nan 0.000 0.455 205 G N -0.156 108.638 108.800 -0.011 0.000 2.136 205 G HA2 -0.116 3.845 3.960 0.001 0.000 0.242 205 G HA3 -0.116 3.845 3.960 0.001 0.000 0.242 205 G C 0.371 175.270 174.900 -0.002 0.000 0.989 205 G CA 0.513 45.605 45.100 -0.014 0.000 0.682 205 G HN 0.808 nan 8.290 nan 0.000 0.522 206 G N -1.204 107.592 108.800 -0.006 0.000 2.312 206 G HA2 0.508 4.468 3.960 0.001 0.000 0.322 206 G HA3 0.508 4.468 3.960 0.001 0.000 0.322 206 G C -0.500 174.404 174.900 0.007 0.000 1.645 206 G CA -0.247 44.854 45.100 0.003 0.000 0.919 206 G HN 0.682 nan 8.290 nan 0.000 0.699 207 M N 1.635 121.227 119.600 -0.012 0.000 2.288 207 M HA 0.565 5.045 4.480 0.001 0.000 0.334 207 M C 1.575 177.923 176.300 0.080 0.000 1.150 207 M CA -0.159 55.128 55.300 -0.023 0.000 1.118 207 M CB 0.997 33.544 32.600 -0.088 0.000 1.501 207 M HN 1.071 nan 8.290 nan 0.000 0.462 208 A N 1.533 124.417 122.820 0.106 0.000 1.930 208 A HA 0.454 4.775 4.320 0.001 0.000 0.215 208 A C 1.044 178.704 177.584 0.127 0.000 1.176 208 A CA 1.537 53.644 52.037 0.116 0.000 0.632 208 A CB -0.030 19.048 19.000 0.131 0.000 0.819 208 A HN 0.887 nan 8.150 nan 0.000 0.445 209 A N -1.736 121.216 122.820 0.220 0.000 2.733 209 A HA 0.686 5.006 4.320 0.001 0.000 0.299 209 A C -0.216 177.586 177.584 0.362 0.000 1.252 209 A CA 0.297 52.487 52.037 0.255 0.000 0.677 209 A CB 0.068 19.239 19.000 0.286 0.000 1.361 209 A HN 0.519 nan 8.150 nan 0.000 0.528 210 S N -1.118 114.758 115.700 0.293 0.000 2.475 210 S HA 0.787 5.258 4.470 0.001 0.000 0.298 210 S C -0.300 174.263 174.600 -0.062 0.000 1.119 210 S CA 0.407 58.674 58.200 0.112 0.000 1.085 210 S CB 0.953 64.192 63.200 0.065 0.000 1.028 210 S HN 2.227 nan 8.310 nan 0.000 0.489 211 A N 3.133 125.552 122.820 -0.668 0.000 2.467 211 A HA 0.750 5.070 4.320 0.001 0.000 0.301 211 A C -1.990 174.966 177.584 -1.048 0.000 1.126 211 A CA -0.700 50.944 52.037 -0.655 0.000 0.632 211 A CB 0.583 19.544 19.000 -0.065 0.000 1.331 211 A HN 1.038 nan 8.150 nan 0.000 0.482 212 F N 0.194 119.683 119.950 -0.769 0.000 2.529 212 F HA 0.829 5.356 4.527 0.001 0.000 0.320 212 F C -1.190 174.428 175.800 -0.303 0.000 1.118 212 F CA -0.755 56.894 58.000 -0.585 0.000 0.915 212 F CB 1.288 39.857 39.000 -0.718 0.000 1.161 212 F HN 0.467 nan 8.300 nan 0.000 0.445 213 I N 7.001 127.064 120.570 -0.845 0.000 2.545 213 I HA 0.424 4.595 4.170 0.001 0.000 0.292 213 I C -0.828 174.684 176.117 -1.009 0.000 1.040 213 I CA -0.751 60.209 61.300 -0.566 0.000 1.068 213 I CB 2.118 40.076 38.000 -0.071 0.000 1.251 213 I HN 0.656 nan 8.210 nan 0.000 0.424 214 M N 6.795 126.016 119.600 -0.632 0.000 2.364 214 M HA 0.673 5.153 4.480 0.001 0.000 0.334 214 M C -1.850 174.193 176.300 -0.429 0.000 1.107 214 M CA -0.600 54.400 55.300 -0.500 0.000 0.988 214 M CB 1.747 34.303 32.600 -0.074 0.000 1.673 214 M HN 0.347 nan 8.290 nan 0.000 0.441 215 V N 3.789 123.274 119.914 -0.714 0.000 2.577 215 V HA 0.905 5.025 4.120 0.001 0.000 0.303 215 V C 0.006 175.832 176.094 -0.446 0.000 1.042 215 V CA -0.585 61.377 62.300 -0.564 0.000 0.872 215 V CB 1.616 33.038 31.823 -0.668 0.000 0.998 215 V HN 1.013 nan 8.190 nan 0.000 0.423 216 G N 3.267 111.961 108.800 -0.176 0.000 2.690 216 G HA2 0.734 4.695 3.960 0.001 0.000 0.293 216 G HA3 0.734 4.695 3.960 0.001 0.000 0.293 216 G C -1.327 173.559 174.900 -0.024 0.000 1.399 216 G CA -0.598 44.438 45.100 -0.106 0.000 0.890 216 G HN 0.770 nan 8.290 nan 0.000 0.485 217 N N -1.588 117.029 118.700 -0.138 0.000 3.379 217 N HA 0.536 5.276 4.740 0.001 0.000 0.350 217 N C 1.358 176.591 175.510 -0.461 0.000 1.553 217 N CA 0.041 52.960 53.050 -0.217 0.000 0.712 217 N CB 0.368 38.864 38.487 0.015 0.000 1.880 217 N HN 0.674 nan 8.380 nan 0.000 0.648 218 G N -1.820 106.883 108.800 -0.162 0.000 2.509 218 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 218 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 218 G C 0.960 175.909 174.900 0.082 0.000 1.124 218 G CA 0.847 45.929 45.100 -0.030 0.000 0.776 218 G HN 0.787 nan 8.290 nan 0.000 0.547 219 H N 0.401 119.468 119.070 -0.005 0.000 2.615 219 H HA 0.186 4.742 4.556 0.001 0.000 0.275 219 H C 0.223 175.559 175.328 0.013 0.000 0.981 219 H CA 0.926 56.984 56.048 0.017 0.000 1.252 219 H CB 0.851 30.618 29.762 0.008 0.000 1.447 219 H HN 0.539 nan 8.280 nan 0.000 0.498 220 E N 0.216 120.371 120.200 -0.075 0.000 2.413 220 E HA 0.682 5.032 4.350 0.001 0.000 0.277 220 E C -1.672 174.793 176.600 -0.225 0.000 0.958 220 E CA -1.271 55.034 56.400 -0.157 0.000 0.779 220 E CB 2.729 32.413 29.700 -0.026 0.000 1.278 220 E HN 0.197 nan 8.360 nan 0.000 0.456 221 A N 1.294 123.923 122.820 -0.319 0.000 2.589 221 A HA 0.730 5.051 4.320 0.001 0.000 0.296 221 A C -1.637 175.839 177.584 -0.181 0.000 1.062 221 A CA -0.835 50.930 52.037 -0.454 0.000 0.686 221 A CB 0.959 19.226 19.000 -1.221 0.000 1.282 221 A HN 0.772 nan 8.150 nan 0.000 0.404 222 F N -0.334 119.486 119.950 -0.215 0.000 2.626 222 F HA 0.894 5.421 4.527 0.001 0.000 0.311 222 F C 0.077 175.820 175.800 -0.094 0.000 1.088 222 F CA -0.602 57.315 58.000 -0.139 0.000 0.949 222 F CB 1.300 40.212 39.000 -0.147 0.000 1.322 222 F HN 0.906 nan 8.300 nan 0.000 0.461 223 G N 1.751 110.621 108.800 0.117 0.000 2.432 223 G HA2 0.666 4.626 3.960 0.001 0.000 0.331 223 G HA3 0.666 4.626 3.960 0.001 0.000 0.331 223 G C -2.012 172.982 174.900 0.156 0.000 1.170 223 G CA -1.076 43.994 45.100 -0.051 0.000 0.943 223 G HN 0.813 nan 8.290 nan 0.000 0.483 224 L N 1.416 122.557 121.223 -0.137 0.000 2.343 224 L HA 0.386 4.726 4.340 0.001 0.000 0.278 224 L C -0.313 176.648 176.870 0.152 0.000 0.996 224 L CA -0.546 54.409 54.840 0.192 0.000 0.831 224 L CB 2.042 44.330 42.059 0.381 0.000 1.232 224 L HN 0.537 nan 8.230 nan 0.000 0.413 225 E N 4.394 124.781 120.200 0.311 0.000 2.174 225 E HA 0.503 4.853 4.350 0.001 0.000 0.282 225 E C -1.288 175.506 176.600 0.323 0.000 0.992 225 E CA -0.401 56.151 56.400 0.253 0.000 0.803 225 E CB 1.530 31.469 29.700 0.398 0.000 1.090 225 E HN 0.325 nan 8.360 nan 0.000 0.396 226 F N -0.029 120.025 119.950 0.172 0.000 2.626 226 F HA 0.715 5.242 4.527 0.001 0.000 0.311 226 F C -0.381 175.472 175.800 0.088 0.000 1.088 226 F CA -1.033 57.052 58.000 0.143 0.000 0.949 226 F CB 1.278 40.344 39.000 0.109 0.000 1.322 226 F HN 0.312 nan 8.300 nan 0.000 0.461 227 S N -0.418 115.493 115.700 0.351 0.000 2.720 227 S HA 0.640 5.110 4.470 0.001 0.000 0.287 227 S C -2.763 171.984 174.600 0.244 0.000 1.168 227 S CA -1.610 56.743 58.200 0.256 0.000 0.832 227 S CB 1.748 65.025 63.200 0.129 0.000 1.166 227 S HN 0.365 nan 8.310 nan 0.000 0.493 228 P HA 0.019 nan 4.420 nan 0.000 0.223 228 P C 0.824 178.185 177.300 0.102 0.000 1.144 228 P CA 1.475 64.647 63.100 0.119 0.000 0.783 228 P CB -0.199 31.548 31.700 0.078 0.000 0.771 229 T N -6.686 107.938 114.554 0.116 0.000 3.200 229 T HA 0.379 4.729 4.350 0.001 0.000 0.284 229 T C 0.175 174.954 174.700 0.132 0.000 1.009 229 T CA -0.383 61.779 62.100 0.104 0.000 0.907 229 T CB -0.189 68.731 68.868 0.087 0.000 1.120 229 T HN -0.100 nan 8.240 nan 0.000 0.534 230 S N 0.579 116.383 115.700 0.174 0.000 2.584 230 S HA 0.642 5.113 4.470 0.001 0.000 0.280 230 S C -1.831 172.936 174.600 0.279 0.000 1.162 230 S CA -0.758 57.582 58.200 0.233 0.000 0.951 230 S CB 0.790 64.194 63.200 0.340 0.000 1.108 230 S HN 0.421 nan 8.310 nan 0.000 0.464 231 I N 4.885 125.592 120.570 0.229 0.000 2.476 231 I HA 0.502 4.673 4.170 0.001 0.000 0.281 231 I C -0.190 176.050 176.117 0.206 0.000 1.040 231 I CA -0.491 60.958 61.300 0.248 0.000 1.094 231 I CB 1.590 39.673 38.000 0.140 0.000 1.219 231 I HN 0.392 nan 8.210 nan 0.000 0.450 232 R N 4.760 125.396 120.500 0.228 0.000 2.599 232 R HA 0.508 4.849 4.340 0.001 0.000 0.295 232 R C -0.701 175.690 176.300 0.153 0.000 0.963 232 R CA -1.036 55.125 56.100 0.101 0.000 0.883 232 R CB 3.128 33.348 30.300 -0.134 0.000 1.171 232 R HN 0.415 nan 8.270 nan 0.000 0.450 233 K N 2.491 122.951 120.400 0.099 0.000 2.213 233 K HA 0.132 4.452 4.320 0.001 0.000 0.270 233 K C -0.793 175.867 176.600 0.099 0.000 1.002 233 K CA -0.326 56.023 56.287 0.104 0.000 0.868 233 K CB 1.579 34.048 32.500 -0.051 0.000 1.093 233 K HN 0.510 nan 8.250 nan 0.000 0.454 234 Q N 3.314 123.221 119.800 0.177 0.000 2.241 234 Q HA 0.355 4.696 4.340 0.001 0.000 0.254 234 Q C -0.739 175.338 176.000 0.128 0.000 0.917 234 Q CA -0.797 55.106 55.803 0.166 0.000 0.919 234 Q CB 1.440 30.340 28.738 0.269 0.000 1.237 234 Q HN 0.524 nan 8.270 nan 0.000 0.434 235 V N 0.906 120.866 119.914 0.077 0.000 3.113 235 V HA 0.554 4.675 4.120 0.001 0.000 0.316 235 V C -0.242 175.875 176.094 0.039 0.000 1.125 235 V CA -1.243 61.079 62.300 0.038 0.000 1.026 235 V CB 1.254 33.077 31.823 0.001 0.000 1.080 235 V HN 0.799 nan 8.190 nan 0.000 0.444 236 L N 2.571 123.800 121.223 0.010 0.000 2.514 236 L HA 0.224 4.564 4.340 0.001 0.000 0.280 236 L C 0.572 177.470 176.870 0.047 0.000 1.223 236 L CA 0.038 54.900 54.840 0.037 0.000 0.864 236 L CB -0.030 42.046 42.059 0.028 0.000 1.118 236 L HN 1.019 nan 8.230 nan 0.000 0.494 237 D N 2.076 122.515 120.400 0.066 0.000 2.478 237 D HA 0.203 4.843 4.640 0.001 0.000 0.274 237 D C 0.944 177.273 176.300 0.049 0.000 1.234 237 D CA -0.061 53.973 54.000 0.057 0.000 1.069 237 D CB 0.621 41.460 40.800 0.065 0.000 1.113 237 D HN 0.474 nan 8.370 nan 0.000 0.571 238 A N -0.489 122.356 122.820 0.042 0.000 2.024 238 A HA -0.188 4.133 4.320 0.001 0.000 0.220 238 A C 1.497 179.104 177.584 0.039 0.000 1.164 238 A CA 1.144 53.202 52.037 0.035 0.000 0.643 238 A CB -0.717 18.301 19.000 0.030 0.000 0.806 238 A HN 0.542 nan 8.150 nan 0.000 0.451 239 N N -0.768 117.962 118.700 0.049 0.000 2.270 239 N HA 0.177 4.918 4.740 0.001 0.000 0.198 239 N C 0.959 176.513 175.510 0.074 0.000 1.117 239 N CA 0.876 53.959 53.050 0.054 0.000 0.845 239 N CB 0.414 38.933 38.487 0.054 0.000 0.980 239 N HN 0.595 nan 8.380 nan 0.000 0.486 240 G N 1.331 110.180 108.800 0.080 0.000 2.176 240 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 240 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 240 G C -0.073 174.933 174.900 0.176 0.000 1.024 240 G CA -0.043 45.124 45.100 0.112 0.000 0.755 240 G HN 0.343 nan 8.290 nan 0.000 0.507 241 R N -1.092 119.501 120.500 0.156 0.000 2.803 241 R HA 0.831 5.172 4.340 0.001 0.000 0.276 241 R C 0.012 176.417 176.300 0.176 0.000 0.978 241 R CA -0.790 55.424 56.100 0.191 0.000 0.939 241 R CB 1.481 31.862 30.300 0.136 0.000 1.179 241 R HN 0.243 nan 8.270 nan 0.000 0.472 242 M N 1.869 121.602 119.600 0.223 0.000 2.327 242 M HA 0.441 4.921 4.480 0.001 0.000 0.298 242 M C -1.288 175.127 176.300 0.191 0.000 1.065 242 M CA -0.970 54.446 55.300 0.193 0.000 0.916 242 M CB 2.638 35.358 32.600 0.201 0.000 1.630 242 M HN 0.261 nan 8.290 nan 0.000 0.442 243 V N 2.275 122.270 119.914 0.135 0.000 2.656 243 V HA 0.573 4.693 4.120 0.001 0.000 0.307 243 V C -0.848 175.322 176.094 0.127 0.000 1.051 243 V CA -0.662 61.684 62.300 0.076 0.000 0.893 243 V CB 2.133 33.853 31.823 -0.171 0.000 0.999 243 V HN 0.767 nan 8.190 nan 0.000 0.426 244 H N 1.862 120.902 119.070 -0.050 0.000 2.894 244 H HA 0.578 5.134 4.556 0.001 0.000 0.367 244 H C -0.324 174.866 175.328 -0.231 0.000 1.144 244 H CA 0.404 56.269 56.048 -0.305 0.000 1.180 244 H CB 2.707 31.895 29.762 -0.957 0.000 1.758 244 H HN 0.860 nan 8.280 nan 0.000 0.541 245 T N 0.711 114.958 114.554 -0.512 0.000 1.701 245 T HA 0.203 4.554 4.350 0.001 0.000 0.180 245 T C 0.291 174.839 174.700 -0.253 0.000 0.686 245 T CA -0.434 61.524 62.100 -0.237 0.000 1.314 245 T CB 0.382 69.177 68.868 -0.122 0.000 3.356 245 T HN 0.558 nan 8.240 nan 0.000 0.410 246 N N 1.388 119.948 118.700 -0.233 0.000 2.433 246 N HA 0.249 4.990 4.740 0.001 0.000 0.270 246 N C -0.699 174.693 175.510 -0.197 0.000 1.354 246 N CA -0.581 52.365 53.050 -0.173 0.000 0.889 246 N CB 0.402 38.868 38.487 -0.036 0.000 1.285 246 N HN 0.662 nan 8.380 nan 0.000 0.503 247 H N -2.204 116.549 119.070 -0.528 0.000 2.946 247 H HA 0.415 4.971 4.556 0.001 0.000 0.365 247 H C -0.976 174.061 175.328 -0.485 0.000 1.197 247 H CA -0.899 54.823 56.048 -0.543 0.000 1.131 247 H CB 0.542 29.689 29.762 -1.024 0.000 1.849 247 H HN -0.145 nan 8.280 nan 0.000 0.555 248 C N 2.435 121.579 119.300 -0.261 0.000 2.629 248 C HA 0.131 4.592 4.460 0.001 0.000 0.410 248 C C 2.150 177.014 174.990 -0.210 0.000 1.339 248 C CA -0.297 58.641 59.018 -0.133 0.000 1.810 248 C CB -1.358 26.407 27.740 0.041 0.000 2.549 248 C HN 0.658 nan 8.230 nan 0.000 0.589 249 L N 3.126 124.216 121.223 -0.222 0.000 2.556 249 L HA 0.235 4.576 4.340 0.001 0.000 0.226 249 L C 0.503 177.353 176.870 -0.033 0.000 1.089 249 L CA 0.465 55.175 54.840 -0.218 0.000 0.864 249 L CB -0.342 41.521 42.059 -0.326 0.000 1.067 249 L HN 0.571 nan 8.230 nan 0.000 0.477 250 L N -0.308 120.940 121.223 0.042 0.000 2.358 250 L HA 0.309 4.650 4.340 0.001 0.000 0.268 250 L C 0.193 177.037 176.870 -0.044 0.000 1.032 250 L CA -0.742 54.084 54.840 -0.023 0.000 0.805 250 L CB 0.847 42.852 42.059 -0.090 0.000 1.253 250 L HN -0.019 nan 8.230 nan 0.000 0.452 251 Q N 1.986 121.728 119.800 -0.097 0.000 2.664 251 Q HA 0.197 4.537 4.340 0.001 0.000 0.223 251 Q C -0.489 175.456 176.000 -0.091 0.000 1.298 251 Q CA -0.021 55.759 55.803 -0.038 0.000 0.965 251 Q CB -0.227 28.503 28.738 -0.013 0.000 1.510 251 Q HN 0.421 nan 8.270 nan 0.000 0.567 252 H N 0.008 119.114 119.070 0.060 0.000 2.603 252 H HA 0.190 4.747 4.556 0.001 0.000 0.370 252 H C 0.847 176.211 175.328 0.059 0.000 1.225 252 H CA -0.027 56.060 56.048 0.065 0.000 1.410 252 H CB 0.784 30.590 29.762 0.072 0.000 1.495 252 H HN 0.509 nan 8.280 nan 0.000 0.602 253 G N 0.406 109.313 108.800 0.179 0.000 2.554 253 G HA2 -0.061 3.899 3.960 0.001 0.000 0.238 253 G HA3 -0.061 3.899 3.960 0.001 0.000 0.238 253 G C 0.818 175.784 174.900 0.111 0.000 1.259 253 G CA -0.412 44.758 45.100 0.116 0.000 0.843 253 G HN 0.590 nan 8.290 nan 0.000 0.582 254 K N 0.563 121.012 120.400 0.082 0.000 2.360 254 K HA -0.126 4.195 4.320 0.001 0.000 0.201 254 K C 2.148 178.788 176.600 0.068 0.000 1.046 254 K CA 1.274 57.604 56.287 0.071 0.000 0.940 254 K CB 0.068 32.601 32.500 0.055 0.000 0.748 254 K HN 0.674 nan 8.250 nan 0.000 0.465 255 N N 0.726 119.469 118.700 0.070 0.000 2.457 255 N HA -0.104 4.637 4.740 0.001 0.000 0.180 255 N C -0.012 175.541 175.510 0.072 0.000 1.050 255 N CA 0.658 53.747 53.050 0.066 0.000 0.906 255 N CB 0.056 38.581 38.487 0.063 0.000 0.968 255 N HN 0.027 nan 8.380 nan 0.000 0.445 256 E N 1.330 121.580 120.200 0.084 0.000 2.316 256 E HA 0.188 4.539 4.350 0.001 0.000 0.275 256 E C -0.250 176.387 176.600 0.062 0.000 1.029 256 E CA 0.077 56.521 56.400 0.073 0.000 0.871 256 E CB 1.028 30.775 29.700 0.078 0.000 1.022 256 E HN 0.127 nan 8.360 nan 0.000 0.418 257 K N 2.374 122.808 120.400 0.056 0.000 2.413 257 K HA 0.272 4.593 4.320 0.001 0.000 0.257 257 K C -0.298 176.338 176.600 0.061 0.000 0.946 257 K CA -0.561 55.763 56.287 0.061 0.000 0.823 257 K CB 2.049 34.588 32.500 0.064 0.000 1.109 257 K HN 0.461 nan 8.250 nan 0.000 0.427 258 E N 3.503 123.744 120.200 0.068 0.000 2.229 258 E HA 0.198 4.549 4.350 0.001 0.000 0.283 258 E C -0.746 175.913 176.600 0.097 0.000 1.030 258 E CA -0.412 56.041 56.400 0.089 0.000 0.836 258 E CB 0.598 30.369 29.700 0.118 0.000 1.068 258 E HN 0.380 nan 8.360 nan 0.000 0.401 259 L N 5.121 126.408 121.223 0.106 0.000 2.287 259 L HA 0.201 4.541 4.340 0.001 0.000 0.280 259 L C -0.338 176.556 176.870 0.040 0.000 1.055 259 L CA -0.544 54.331 54.840 0.059 0.000 0.863 259 L CB 0.559 42.633 42.059 0.025 0.000 1.245 259 L HN 0.740 nan 8.230 nan 0.000 0.432 260 D N 2.700 123.124 120.400 0.039 0.000 2.904 260 D HA -0.122 4.518 4.640 0.001 0.000 0.231 260 D C -2.138 174.188 176.300 0.044 0.000 1.185 260 D CA 0.070 54.081 54.000 0.019 0.000 0.783 260 D CB 0.127 40.910 40.800 -0.027 0.000 0.961 260 D HN 0.228 nan 8.370 nan 0.000 0.409 261 P HA 0.214 nan 4.420 nan 0.000 0.276 261 P C 0.434 177.856 177.300 0.203 0.000 1.244 261 P CA -0.718 62.526 63.100 0.241 0.000 0.801 261 P CB 0.605 32.514 31.700 0.348 0.000 1.006 262 L N 3.294 124.620 121.223 0.172 0.000 2.559 262 L HA -0.030 4.310 4.340 0.001 0.000 0.274 262 L C -1.061 175.916 176.870 0.178 0.000 1.205 262 L CA -0.960 53.949 54.840 0.116 0.000 0.907 262 L CB -0.321 41.798 42.059 0.100 0.000 1.153 262 L HN 0.313 nan 8.230 nan 0.000 0.490 263 P HA -0.199 nan 4.420 nan 0.000 0.216 263 P C 0.908 178.249 177.300 0.069 0.000 1.150 263 P CA 1.322 64.418 63.100 -0.007 0.000 0.837 263 P CB 0.039 31.632 31.700 -0.179 0.000 0.786 264 D N -1.640 118.745 120.400 -0.025 0.000 2.350 264 D HA -0.104 4.536 4.640 0.001 0.000 0.216 264 D C 1.802 178.154 176.300 0.087 0.000 0.968 264 D CA 0.714 54.714 54.000 -0.001 0.000 0.894 264 D CB -0.859 39.922 40.800 -0.032 0.000 0.909 264 D HN 0.006 nan 8.370 nan 0.000 0.520 265 S N -1.001 114.767 115.700 0.113 0.000 2.400 265 S HA -0.149 4.321 4.470 0.001 0.000 0.232 265 S C 1.496 176.065 174.600 -0.052 0.000 1.025 265 S CA 0.938 59.153 58.200 0.024 0.000 0.993 265 S CB -0.502 62.668 63.200 -0.050 0.000 0.808 265 S HN 0.512 nan 8.310 nan 0.000 0.478 266 W N 1.455 122.617 121.300 -0.230 0.000 2.407 266 W HA -0.046 4.614 4.660 0.001 0.000 0.305 266 W C 2.030 178.531 176.519 -0.030 0.000 1.196 266 W CA 0.887 58.112 57.345 -0.199 0.000 1.311 266 W CB -1.113 28.169 29.460 -0.297 0.000 1.135 266 W HN 0.401 nan 8.180 nan 0.000 0.514 267 N N 0.386 119.192 118.700 0.177 0.000 2.069 267 N HA -0.178 4.562 4.740 0.001 0.000 0.191 267 N C 1.706 177.259 175.510 0.072 0.000 1.031 267 N CA 1.772 54.874 53.050 0.088 0.000 0.852 267 N CB -0.781 37.727 38.487 0.036 0.000 1.018 267 N HN 0.073 nan 8.380 nan 0.000 0.423 268 R N -0.433 120.111 120.500 0.073 0.000 2.081 268 R HA -0.096 4.245 4.340 0.001 0.000 0.235 268 R C 2.176 178.494 176.300 0.030 0.000 1.131 268 R CA 1.125 57.251 56.100 0.043 0.000 0.960 268 R CB -0.494 29.832 30.300 0.044 0.000 0.856 268 R HN 0.480 nan 8.270 nan 0.000 0.436 269 H N 0.962 120.017 119.070 -0.024 0.000 2.321 269 H HA -0.154 4.403 4.556 0.001 0.000 0.300 269 H C 1.982 177.302 175.328 -0.013 0.000 1.087 269 H CA 1.886 57.903 56.048 -0.051 0.000 1.319 269 H CB 0.187 29.906 29.762 -0.073 0.000 1.379 269 H HN 0.264 nan 8.280 nan 0.000 0.501 270 Q N 0.087 119.955 119.800 0.114 0.000 2.084 270 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 270 Q C 2.552 178.564 176.000 0.020 0.000 0.978 270 Q CA 1.601 57.451 55.803 0.077 0.000 0.844 270 Q CB 0.045 28.851 28.738 0.113 0.000 0.898 270 Q HN 0.182 nan 8.270 nan 0.000 0.426 271 R N 0.125 120.627 120.500 0.003 0.000 2.066 271 R HA -0.134 4.206 4.340 0.001 0.000 0.232 271 R C 2.036 178.335 176.300 -0.002 0.000 1.131 271 R CA 1.808 57.914 56.100 0.010 0.000 0.955 271 R CB -0.526 29.765 30.300 -0.015 0.000 0.851 271 R HN 0.303 nan 8.270 nan 0.000 0.432 272 M N 0.955 120.487 119.600 -0.113 0.000 2.159 272 M HA -0.069 4.411 4.480 0.001 0.000 0.263 272 M C 1.494 177.684 176.300 -0.183 0.000 1.063 272 M CA 1.770 56.943 55.300 -0.212 0.000 1.110 272 M CB -0.175 32.255 32.600 -0.283 0.000 1.374 272 M HN 0.249 nan 8.290 nan 0.000 0.411 273 E N -1.151 118.946 120.200 -0.173 0.000 2.110 273 E HA -0.210 4.140 4.350 0.001 0.000 0.193 273 E C 1.921 178.515 176.600 -0.010 0.000 0.988 273 E CA 1.485 57.816 56.400 -0.116 0.000 0.804 273 E CB -0.479 29.140 29.700 -0.134 0.000 0.745 273 E HN 0.603 nan 8.360 nan 0.000 0.458 274 F N 1.656 121.550 119.950 -0.093 0.000 2.102 274 F HA -0.156 4.372 4.527 0.001 0.000 0.298 274 F C 2.022 177.788 175.800 -0.057 0.000 1.105 274 F CA 1.173 59.139 58.000 -0.057 0.000 1.239 274 F CB -0.140 38.832 39.000 -0.047 0.000 0.991 274 F HN -0.105 nan 8.300 nan 0.000 0.474 275 L N -0.127 121.069 121.223 -0.044 0.000 2.046 275 L HA -0.234 4.106 4.340 0.001 0.000 0.208 275 L C 2.445 179.211 176.870 -0.174 0.000 1.077 275 L CA 1.189 55.936 54.840 -0.155 0.000 0.747 275 L CB -0.765 41.208 42.059 -0.142 0.000 0.896 275 L HN 0.239 nan 8.230 nan 0.000 0.432 276 L N -0.628 120.504 121.223 -0.152 0.000 2.201 276 L HA -0.209 4.132 4.340 0.001 0.000 0.212 276 L C 1.932 178.821 176.870 0.031 0.000 1.105 276 L CA 0.884 55.694 54.840 -0.050 0.000 0.775 276 L CB -0.434 41.585 42.059 -0.067 0.000 0.913 276 L HN 0.249 nan 8.230 nan 0.000 0.440 277 D N -0.060 120.286 120.400 -0.090 0.000 2.178 277 D HA -0.112 4.528 4.640 0.001 0.000 0.202 277 D C 1.987 178.207 176.300 -0.134 0.000 0.974 277 D CA 1.216 55.150 54.000 -0.109 0.000 0.841 277 D CB 0.113 40.812 40.800 -0.169 0.000 0.953 277 D HN 0.232 nan 8.370 nan 0.000 0.478 278 G N -1.195 107.485 108.800 -0.200 0.000 3.088 278 G HA2 0.001 3.961 3.960 0.001 0.000 0.217 278 G HA3 0.001 3.961 3.960 0.001 0.000 0.217 278 G C 0.098 174.988 174.900 -0.016 0.000 1.159 278 G CA -0.488 44.518 45.100 -0.156 0.000 0.760 278 G HN 0.157 nan 8.290 nan 0.000 0.550 279 F N 3.053 122.930 119.950 -0.122 0.000 2.504 279 F HA 0.217 4.745 4.527 0.001 0.000 0.369 279 F C 1.235 177.013 175.800 -0.037 0.000 1.082 279 F CA -1.909 56.052 58.000 -0.066 0.000 1.216 279 F CB 1.106 40.083 39.000 -0.039 0.000 1.108 279 F HN 0.159 nan 8.300 nan 0.000 0.554 280 D N 2.806 122.938 120.400 -0.446 0.000 2.363 280 D HA 0.107 4.748 4.640 0.001 0.000 0.220 280 D C 1.651 177.550 176.300 -0.669 0.000 0.994 280 D CA 0.873 54.609 54.000 -0.439 0.000 0.890 280 D CB -0.143 40.529 40.800 -0.212 0.000 0.906 280 D HN 0.882 nan 8.370 nan 0.000 0.530 281 G N -0.175 107.740 108.800 -1.475 0.000 2.232 281 G HA2 -0.255 3.705 3.960 0.001 0.000 0.226 281 G HA3 -0.255 3.705 3.960 0.001 0.000 0.226 281 G C 0.537 175.160 174.900 -0.463 0.000 0.996 281 G CA 0.355 44.823 45.100 -1.054 0.000 0.626 281 G HN 0.812 nan 8.290 nan 0.000 0.509 282 T N -1.090 113.291 114.554 -0.288 0.000 2.898 282 T HA 0.513 4.863 4.350 0.001 0.000 0.301 282 T C 1.284 176.111 174.700 0.211 0.000 1.049 282 T CA 0.759 62.856 62.100 -0.004 0.000 1.095 282 T CB 2.023 70.894 68.868 0.005 0.000 0.976 282 T HN 0.360 nan 8.240 nan 0.000 0.539 283 K N 0.879 121.371 120.400 0.153 0.000 2.063 283 K HA -0.204 4.116 4.320 0.001 0.000 0.208 283 K C 2.458 179.201 176.600 0.239 0.000 1.048 283 K CA 1.559 57.962 56.287 0.194 0.000 0.928 283 K CB -0.192 32.368 32.500 0.099 0.000 0.713 283 K HN 0.784 nan 8.250 nan 0.000 0.442 284 Q N -0.479 119.420 119.800 0.164 0.000 2.061 284 Q HA -0.187 4.153 4.340 0.001 0.000 0.204 284 Q C 1.960 178.066 176.000 0.177 0.000 0.984 284 Q CA 1.785 57.671 55.803 0.138 0.000 0.846 284 Q CB -0.143 28.647 28.738 0.087 0.000 0.902 284 Q HN 0.466 nan 8.270 nan 0.000 0.421 285 A N -0.258 122.707 122.820 0.243 0.000 1.930 285 A HA -0.168 4.152 4.320 0.001 0.000 0.217 285 A C 1.777 179.544 177.584 0.306 0.000 1.175 285 A CA 0.915 53.126 52.037 0.290 0.000 0.627 285 A CB -0.740 18.475 19.000 0.357 0.000 0.815 285 A HN 0.514 nan 8.150 nan 0.000 0.443 286 F N 1.033 121.151 119.950 0.279 0.000 2.102 286 F HA -0.087 4.440 4.527 0.001 0.000 0.298 286 F C 2.547 178.372 175.800 0.041 0.000 1.105 286 F CA 1.163 59.135 58.000 -0.047 0.000 1.239 286 F CB -0.403 38.646 39.000 0.083 0.000 0.991 286 F HN 0.247 nan 8.300 nan 0.000 0.474 287 A N -0.357 122.608 122.820 0.242 0.000 1.940 287 A HA -0.219 4.101 4.320 0.001 0.000 0.219 287 A C 2.135 179.780 177.584 0.102 0.000 1.176 287 A CA 1.647 53.807 52.037 0.204 0.000 0.631 287 A CB -0.687 18.406 19.000 0.156 0.000 0.814 287 A HN 0.479 nan 8.150 nan 0.000 0.446 288 Q N -0.438 119.373 119.800 0.018 0.000 2.230 288 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 288 Q C 2.087 177.997 176.000 -0.149 0.000 0.963 288 Q CA 0.821 56.607 55.803 -0.029 0.000 0.866 288 Q CB -0.388 28.349 28.738 -0.002 0.000 0.931 288 Q HN 0.760 nan 8.270 nan 0.000 0.452 289 L N -1.325 119.679 121.223 -0.364 0.000 2.089 289 L HA -0.209 4.132 4.340 0.001 0.000 0.213 289 L C 1.822 178.320 176.870 -0.619 0.000 1.079 289 L CA 1.460 55.920 54.840 -0.633 0.000 0.758 289 L CB -0.563 40.812 42.059 -1.141 0.000 0.891 289 L HN 0.306 nan 8.230 nan 0.000 0.433 290 W N -1.031 120.116 121.300 -0.254 0.000 3.047 290 W HA 0.136 4.796 4.660 0.001 0.000 0.250 290 W C 2.073 178.520 176.519 -0.120 0.000 1.314 290 W CA 0.301 57.525 57.345 -0.202 0.000 1.540 290 W CB -0.117 29.206 29.460 -0.228 0.000 1.127 290 W HN 0.005 nan 8.180 nan 0.000 0.679 291 A N -0.239 122.609 122.820 0.046 0.000 2.345 291 A HA 0.073 4.393 4.320 0.001 0.000 0.225 291 A C -0.048 177.541 177.584 0.010 0.000 1.243 291 A CA -0.149 51.911 52.037 0.037 0.000 0.875 291 A CB -0.534 18.483 19.000 0.028 0.000 0.929 291 A HN 0.064 nan 8.150 nan 0.000 0.502 292 D N 0.441 120.824 120.400 -0.029 0.000 2.458 292 D HA 0.128 4.768 4.640 0.001 0.000 0.243 292 D C 0.548 176.862 176.300 0.023 0.000 1.146 292 D CA 0.587 54.571 54.000 -0.027 0.000 0.877 292 D CB 0.493 41.248 40.800 -0.075 0.000 1.176 292 D HN 0.361 nan 8.370 nan 0.000 0.461 293 E N 2.243 122.467 120.200 0.041 0.000 2.651 293 E HA 0.052 4.403 4.350 0.001 0.000 0.208 293 E C -0.747 175.915 176.600 0.102 0.000 0.997 293 E CA -0.322 56.138 56.400 0.100 0.000 1.020 293 E CB 0.453 30.207 29.700 0.091 0.000 1.052 293 E HN 0.514 nan 8.360 nan 0.000 0.465 294 D N 0.967 121.402 120.400 0.059 0.000 2.425 294 D HA -0.022 4.618 4.640 0.001 0.000 0.247 294 D C 0.455 176.804 176.300 0.081 0.000 1.147 294 D CA 0.611 54.641 54.000 0.050 0.000 0.879 294 D CB 0.333 41.139 40.800 0.011 0.000 1.179 294 D HN -0.046 nan 8.370 nan 0.000 0.456 295 N N 2.227 120.987 118.700 0.101 0.000 2.776 295 N HA -0.285 4.456 4.740 0.001 0.000 0.250 295 N C -1.164 174.469 175.510 0.206 0.000 1.112 295 N CA 0.302 53.441 53.050 0.147 0.000 0.733 295 N CB -1.992 36.567 38.487 0.120 0.000 1.097 295 N HN 0.513 nan 8.380 nan 0.000 0.558 296 Y N 1.066 121.387 120.300 0.035 0.000 2.904 296 Y HA 0.087 4.638 4.550 0.001 0.000 0.336 296 Y C -0.968 174.885 175.900 -0.079 0.000 1.263 296 Y CA -0.073 58.008 58.100 -0.032 0.000 1.547 296 Y CB 0.727 39.161 38.460 -0.043 0.000 1.272 296 Y HN 0.159 nan 8.280 nan 0.000 0.596 297 P HA -0.014 nan 4.420 nan 0.000 0.255 297 P C 0.158 177.026 177.300 -0.720 0.000 1.248 297 P CA 0.721 63.081 63.100 -1.232 0.000 0.807 297 P CB -0.052 30.904 31.700 -1.241 0.000 1.150 298 F N 0.927 120.752 119.950 -0.208 0.000 2.725 298 F HA 0.069 4.596 4.527 0.001 0.000 0.303 298 F C 1.460 177.216 175.800 -0.072 0.000 1.167 298 F CA -0.248 57.679 58.000 -0.121 0.000 1.403 298 F CB -0.912 38.041 39.000 -0.078 0.000 1.077 298 F HN -0.121 nan 8.300 nan 0.000 0.537 299 S N -0.322 115.403 115.700 0.042 0.000 2.624 299 S HA 0.242 4.713 4.470 0.001 0.000 0.263 299 S C 1.536 176.161 174.600 0.042 0.000 1.287 299 S CA -0.726 57.511 58.200 0.062 0.000 0.990 299 S CB 0.954 64.205 63.200 0.084 0.000 0.950 299 S HN 0.228 nan 8.310 nan 0.000 0.561 300 I N -0.169 120.422 120.570 0.036 0.000 2.151 300 I HA -0.169 4.002 4.170 0.001 0.000 0.243 300 I C 1.621 177.774 176.117 0.061 0.000 1.080 300 I CA 1.177 62.499 61.300 0.036 0.000 1.339 300 I CB -0.269 37.718 38.000 -0.021 0.000 1.039 300 I HN 0.652 nan 8.210 nan 0.000 0.409 301 C N 3.608 122.942 119.300 0.056 0.000 2.252 301 C HA 0.261 4.721 4.460 0.001 0.000 0.342 301 C C 0.944 175.954 174.990 0.034 0.000 1.110 301 C CA -0.681 58.373 59.018 0.061 0.000 1.581 301 C CB -1.471 26.314 27.740 0.073 0.000 2.087 301 C HN 0.219 nan 8.230 nan 0.000 0.500 302 R N 3.624 124.118 120.500 -0.009 0.000 2.490 302 R HA 0.621 4.962 4.340 0.001 0.000 0.278 302 R C -0.221 176.018 176.300 -0.103 0.000 1.069 302 R CA 0.015 56.067 56.100 -0.080 0.000 1.080 302 R CB 0.886 31.135 30.300 -0.085 0.000 1.030 302 R HN 0.828 nan 8.270 nan 0.000 0.491 303 A N 3.186 125.863 122.820 -0.238 0.000 2.414 303 A HA 0.251 4.571 4.320 0.001 0.000 0.306 303 A C -1.650 175.791 177.584 -0.239 0.000 1.054 303 A CA -0.664 51.251 52.037 -0.204 0.000 0.724 303 A CB 0.932 19.783 19.000 -0.248 0.000 1.267 303 A HN 0.770 nan 8.150 nan 0.000 0.418 304 Y N 1.285 121.467 120.300 -0.198 0.000 2.526 304 Y HA 0.434 4.985 4.550 0.001 0.000 0.330 304 Y C 0.271 176.057 175.900 -0.191 0.000 1.156 304 Y CA 0.808 58.800 58.100 -0.180 0.000 1.419 304 Y CB 0.483 38.887 38.460 -0.094 0.000 1.250 304 Y HN 0.722 nan 8.280 nan 0.000 0.540 305 E N 5.834 125.479 120.200 -0.926 0.000 2.294 305 E HA 0.159 4.509 4.350 0.001 0.000 0.272 305 E C -1.415 174.683 176.600 -0.837 0.000 0.896 305 E CA -0.840 55.065 56.400 -0.825 0.000 0.802 305 E CB 0.883 30.270 29.700 -0.520 0.000 1.267 305 E HN 0.817 nan 8.360 nan 0.000 0.406 306 E N 2.945 122.680 120.200 -0.775 0.000 2.480 306 E HA 0.265 4.615 4.350 0.001 0.000 0.258 306 E C 0.833 177.312 176.600 -0.201 0.000 0.984 306 E CA 0.585 56.756 56.400 -0.382 0.000 0.930 306 E CB 0.609 30.227 29.700 -0.138 0.000 0.936 306 E HN 0.782 nan 8.360 nan 0.000 0.466 307 G N 3.538 112.269 108.800 -0.114 0.000 2.241 307 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 307 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 307 G C 0.889 175.768 174.900 -0.035 0.000 0.998 307 G CA 0.501 45.569 45.100 -0.053 0.000 0.621 307 G HN 0.502 nan 8.290 nan 0.000 0.519 308 K N -0.386 119.949 120.400 -0.109 0.000 2.324 308 K HA 0.366 4.686 4.320 0.001 0.000 0.222 308 K C 0.688 177.227 176.600 -0.102 0.000 1.107 308 K CA 0.814 57.065 56.287 -0.059 0.000 0.873 308 K CB 0.202 32.541 32.500 -0.267 0.000 1.270 308 K HN 0.314 nan 8.250 nan 0.000 0.456 309 S N 0.982 116.472 115.700 -0.351 0.000 2.519 309 S HA 0.302 4.772 4.470 0.001 0.000 0.309 309 S C 0.559 175.065 174.600 -0.156 0.000 1.100 309 S CA -0.653 57.371 58.200 -0.292 0.000 1.059 309 S CB 1.168 64.044 63.200 -0.541 0.000 1.008 309 S HN 0.150 nan 8.310 nan 0.000 0.478 310 R N 2.949 123.421 120.500 -0.047 0.000 2.193 310 R HA 0.191 4.531 4.340 0.001 0.000 0.213 310 R C 1.147 177.417 176.300 -0.050 0.000 1.055 310 R CA 0.490 56.607 56.100 0.028 0.000 0.995 310 R CB -0.033 30.207 30.300 -0.100 0.000 0.893 310 R HN 0.541 nan 8.270 nan 0.000 0.459 311 G N -0.178 108.538 108.800 -0.139 0.000 2.818 311 G HA2 0.703 4.663 3.960 0.001 0.000 0.286 311 G HA3 0.703 4.663 3.960 0.001 0.000 0.286 311 G C -1.737 173.098 174.900 -0.109 0.000 1.364 311 G CA -0.353 44.621 45.100 -0.210 0.000 0.938 311 G HN 0.204 nan 8.290 nan 0.000 0.490 312 A N -0.836 121.918 122.820 -0.109 0.000 2.556 312 A HA 0.786 5.106 4.320 0.001 0.000 0.294 312 A C -0.112 177.426 177.584 -0.077 0.000 1.091 312 A CA -0.530 51.467 52.037 -0.068 0.000 0.704 312 A CB 1.124 20.120 19.000 -0.007 0.000 1.300 312 A HN 0.780 nan 8.150 nan 0.000 0.406 313 T N 2.239 116.764 114.554 -0.049 0.000 2.829 313 T HA 0.254 4.604 4.350 0.001 0.000 0.293 313 T C 1.172 175.890 174.700 0.030 0.000 0.970 313 T CA 0.415 62.494 62.100 -0.035 0.000 1.168 313 T CB -0.261 68.597 68.868 -0.016 0.000 0.911 313 T HN 0.441 nan 8.240 nan 0.000 0.535 314 L N 3.027 124.305 121.223 0.093 0.000 2.408 314 L HA 0.365 4.705 4.340 0.001 0.000 0.215 314 L C 0.293 177.389 176.870 0.376 0.000 1.081 314 L CA 0.253 55.244 54.840 0.251 0.000 0.840 314 L CB 0.087 42.387 42.059 0.403 0.000 1.002 314 L HN 0.679 nan 8.230 nan 0.000 0.468 315 F N -2.113 117.934 119.950 0.160 0.000 2.713 315 F HA 0.461 4.988 4.527 0.001 0.000 0.311 315 F C -1.340 174.447 175.800 -0.021 0.000 1.141 315 F CA -1.271 56.759 58.000 0.050 0.000 0.939 315 F CB 1.176 40.194 39.000 0.031 0.000 1.325 315 F HN -0.223 nan 8.300 nan 0.000 0.453 316 N N 2.153 120.822 118.700 -0.053 0.000 2.238 316 N HA 0.647 5.387 4.740 0.001 0.000 0.302 316 N C -2.110 173.268 175.510 -0.219 0.000 1.072 316 N CA -0.495 52.373 53.050 -0.304 0.000 0.792 316 N CB 2.711 41.030 38.487 -0.280 0.000 1.425 316 N HN 0.933 nan 8.380 nan 0.000 0.478 317 I N 3.429 123.751 120.570 -0.414 0.000 2.647 317 I HA 0.511 4.681 4.170 0.001 0.000 0.295 317 I C -1.328 174.390 176.117 -0.666 0.000 1.078 317 I CA -0.851 60.170 61.300 -0.464 0.000 1.048 317 I CB 1.806 39.594 38.000 -0.353 0.000 1.239 317 I HN 0.516 nan 8.210 nan 0.000 0.421 318 I N 7.178 127.378 120.570 -0.618 0.000 2.478 318 I HA 0.285 4.456 4.170 0.001 0.000 0.287 318 I C -1.453 174.342 176.117 -0.536 0.000 1.042 318 I CA -0.567 60.481 61.300 -0.420 0.000 1.067 318 I CB 1.686 39.639 38.000 -0.078 0.000 1.233 318 I HN 0.400 nan 8.210 nan 0.000 0.431 319 Y N 3.719 123.879 120.300 -0.234 0.000 2.341 319 Y HA 0.252 4.803 4.550 0.001 0.000 0.340 319 Y C 0.300 175.958 175.900 -0.403 0.000 0.997 319 Y CA -0.849 57.002 58.100 -0.415 0.000 1.149 319 Y CB 0.558 38.698 38.460 -0.533 0.000 1.171 319 Y HN 0.402 nan 8.280 nan 0.000 0.494 320 D N 2.810 123.119 120.400 -0.151 0.000 2.468 320 D HA 0.060 4.700 4.640 0.001 0.000 0.218 320 D C 0.875 177.162 176.300 -0.022 0.000 1.155 320 D CA 0.092 54.041 54.000 -0.086 0.000 0.924 320 D CB 0.130 40.915 40.800 -0.026 0.000 1.029 320 D HN 0.640 nan 8.370 nan 0.000 0.515 321 H N 2.453 121.567 119.070 0.073 0.000 2.421 321 H HA -0.098 4.458 4.556 0.001 0.000 0.298 321 H C 1.671 177.061 175.328 0.103 0.000 1.087 321 H CA 1.361 57.476 56.048 0.112 0.000 1.330 321 H CB 0.196 30.006 29.762 0.081 0.000 1.388 321 H HN 0.545 nan 8.280 nan 0.000 0.526 322 A N 1.101 124.021 122.820 0.168 0.000 1.972 322 A HA -0.140 4.181 4.320 0.001 0.000 0.219 322 A C 2.311 179.965 177.584 0.117 0.000 1.169 322 A CA 1.219 53.328 52.037 0.120 0.000 0.635 322 A CB -0.154 18.892 19.000 0.076 0.000 0.810 322 A HN 0.309 nan 8.150 nan 0.000 0.446 323 R N -2.261 118.311 120.500 0.120 0.000 2.397 323 R HA 0.228 4.568 4.340 0.001 0.000 0.241 323 R C 0.336 176.743 176.300 0.179 0.000 0.914 323 R CA 0.148 56.320 56.100 0.121 0.000 1.071 323 R CB 0.215 30.570 30.300 0.091 0.000 1.116 323 R HN 0.466 nan 8.270 nan 0.000 0.524 324 R N 2.109 122.753 120.500 0.240 0.000 3.251 324 R HA -0.192 4.148 4.340 0.001 0.000 0.249 324 R C -1.398 175.215 176.300 0.522 0.000 0.949 324 R CA 0.789 57.127 56.100 0.396 0.000 0.645 324 R CB -1.206 29.286 30.300 0.319 0.000 1.065 324 R HN 0.331 nan 8.270 nan 0.000 0.452 325 E N -0.397 120.016 120.200 0.354 0.000 2.266 325 E HA 0.617 4.968 4.350 0.001 0.000 0.268 325 E C -1.053 175.498 176.600 -0.081 0.000 0.879 325 E CA -0.443 56.085 56.400 0.214 0.000 0.762 325 E CB 2.006 31.763 29.700 0.095 0.000 1.199 325 E HN 0.375 nan 8.360 nan 0.000 0.422 326 A N 2.199 124.823 122.820 -0.327 0.000 2.291 326 A HA 0.461 4.782 4.320 0.001 0.000 0.311 326 A C -0.450 176.912 177.584 -0.371 0.000 1.224 326 A CA -0.624 51.061 52.037 -0.587 0.000 0.821 326 A CB 0.908 19.271 19.000 -1.063 0.000 1.172 326 A HN 0.474 nan 8.150 nan 0.000 0.494 327 T N 2.359 116.702 114.554 -0.352 0.000 2.743 327 T HA 0.474 4.824 4.350 0.001 0.000 0.293 327 T C -0.090 174.357 174.700 -0.422 0.000 0.945 327 T CA -0.129 61.784 62.100 -0.312 0.000 1.030 327 T CB 0.836 69.584 68.868 -0.200 0.000 0.912 327 T HN 0.396 nan 8.240 nan 0.000 0.483 328 V N 5.031 124.589 119.914 -0.593 0.000 2.459 328 V HA 0.525 4.645 4.120 0.001 0.000 0.295 328 V C 0.093 175.815 176.094 -0.620 0.000 1.029 328 V CA -0.948 60.948 62.300 -0.673 0.000 0.874 328 V CB 1.684 32.892 31.823 -1.026 0.000 0.985 328 V HN 0.740 nan 8.190 nan 0.000 0.438 329 R N 3.577 123.883 120.500 -0.323 0.000 2.388 329 R HA 0.505 4.846 4.340 0.001 0.000 0.314 329 R C -1.098 175.168 176.300 -0.057 0.000 0.959 329 R CA -0.769 55.218 56.100 -0.188 0.000 0.851 329 R CB 1.792 32.021 30.300 -0.120 0.000 1.168 329 R HN 0.559 nan 8.270 nan 0.000 0.472 330 L N 2.709 123.915 121.223 -0.028 0.000 2.397 330 L HA 0.489 4.830 4.340 0.001 0.000 0.271 330 L C 0.838 177.757 176.870 0.081 0.000 1.148 330 L CA 1.535 56.419 54.840 0.072 0.000 0.825 330 L CB 0.887 42.995 42.059 0.083 0.000 1.117 330 L HN 0.856 nan 8.230 nan 0.000 0.456 331 G N 4.500 113.373 108.800 0.122 0.000 2.527 331 G HA2 -0.208 3.753 3.960 0.001 0.000 0.227 331 G HA3 -0.208 3.753 3.960 0.001 0.000 0.227 331 G C -0.423 174.521 174.900 0.074 0.000 1.291 331 G CA -0.220 44.937 45.100 0.094 0.000 0.904 331 G HN 0.801 nan 8.290 nan 0.000 0.577 332 R N 1.118 121.652 120.500 0.057 0.000 2.265 332 R HA 0.380 4.720 4.340 0.001 0.000 0.314 332 R C -1.687 174.638 176.300 0.041 0.000 1.053 332 R CA -1.245 54.885 56.100 0.049 0.000 0.931 332 R CB 1.329 31.663 30.300 0.056 0.000 1.024 332 R HN 0.234 nan 8.270 nan 0.000 0.457 333 P HA -0.158 nan 4.420 nan 0.000 0.223 333 P C 1.023 178.345 177.300 0.037 0.000 1.144 333 P CA 1.224 64.346 63.100 0.036 0.000 0.783 333 P CB 0.153 31.891 31.700 0.063 0.000 0.771 334 T N -4.698 109.881 114.554 0.041 0.000 2.881 334 T HA -0.116 4.235 4.350 0.001 0.000 0.270 334 T C 0.967 175.682 174.700 0.024 0.000 1.068 334 T CA 1.133 63.252 62.100 0.032 0.000 1.131 334 T CB -0.554 68.336 68.868 0.036 0.000 0.871 334 T HN 0.019 nan 8.240 nan 0.000 0.479 335 N N 1.371 120.088 118.700 0.028 0.000 2.884 335 N HA 0.281 5.022 4.740 0.001 0.000 0.211 335 N C -3.267 172.258 175.510 0.026 0.000 1.442 335 N CA -1.476 51.588 53.050 0.024 0.000 0.757 335 N CB 1.085 39.586 38.487 0.023 0.000 1.461 335 N HN 0.089 nan 8.380 nan 0.000 0.557 336 P HA 0.248 nan 4.420 nan 0.000 0.272 336 P C 0.012 177.327 177.300 0.025 0.000 1.223 336 P CA 0.014 63.126 63.100 0.020 0.000 0.784 336 P CB 1.301 33.002 31.700 0.001 0.000 0.923 337 D N 0.258 120.679 120.400 0.034 0.000 2.224 337 D HA -0.057 4.583 4.640 0.001 0.000 0.205 337 D C 0.805 177.130 176.300 0.043 0.000 0.965 337 D CA 1.364 55.387 54.000 0.039 0.000 0.852 337 D CB 0.468 41.297 40.800 0.049 0.000 0.947 337 D HN 0.689 nan 8.370 nan 0.000 0.494 338 E N -1.480 118.746 120.200 0.042 0.000 2.417 338 E HA 0.366 4.716 4.350 0.001 0.000 0.280 338 E C -1.238 175.370 176.600 0.013 0.000 1.112 338 E CA -0.908 55.527 56.400 0.057 0.000 0.863 338 E CB 1.573 31.342 29.700 0.116 0.000 1.346 338 E HN -0.187 nan 8.360 nan 0.000 0.443 339 M N 2.344 121.958 119.600 0.022 0.000 2.322 339 M HA 0.551 5.031 4.480 0.001 0.000 0.286 339 M C -2.226 174.078 176.300 0.006 0.000 1.111 339 M CA -0.601 54.641 55.300 -0.095 0.000 0.941 339 M CB 1.509 34.066 32.600 -0.073 0.000 1.671 339 M HN 0.748 nan 8.290 nan 0.000 0.470 340 F N 2.456 122.365 119.950 -0.067 0.000 2.643 340 F HA 0.870 5.398 4.527 0.001 0.000 0.314 340 F C -1.712 174.031 175.800 -0.096 0.000 1.096 340 F CA -1.148 56.805 58.000 -0.078 0.000 0.953 340 F CB 1.028 39.971 39.000 -0.095 0.000 1.345 340 F HN 0.154 nan 8.300 nan 0.000 0.468 341 V N 3.058 123.068 119.914 0.159 0.000 2.409 341 V HA 0.408 4.529 4.120 0.001 0.000 0.291 341 V C -0.165 175.993 176.094 0.106 0.000 1.020 341 V CA -0.726 61.604 62.300 0.050 0.000 0.848 341 V CB 1.515 33.350 31.823 0.019 0.000 0.990 341 V HN 0.778 nan 8.190 nan 0.000 0.430 342 M N 5.892 125.535 119.600 0.072 0.000 2.180 342 M HA 0.588 5.068 4.480 0.001 0.000 0.358 342 M C -0.172 176.166 176.300 0.063 0.000 1.233 342 M CA -0.031 55.299 55.300 0.050 0.000 1.114 342 M CB 0.977 33.631 32.600 0.089 0.000 1.594 342 M HN 0.585 nan 8.290 nan 0.000 0.467 343 R N 1.862 122.317 120.500 -0.075 0.000 2.740 343 R HA 0.626 4.967 4.340 0.001 0.000 0.273 343 R C -1.582 174.535 176.300 -0.304 0.000 0.998 343 R CA -0.803 55.242 56.100 -0.091 0.000 0.900 343 R CB 1.922 32.241 30.300 0.030 0.000 1.223 343 R HN 0.410 nan 8.270 nan 0.000 0.466 344 F N 1.449 121.423 119.950 0.041 0.000 2.394 344 F HA 0.195 4.722 4.527 0.001 0.000 0.340 344 F C 0.806 176.615 175.800 0.014 0.000 1.105 344 F CA -0.319 57.678 58.000 -0.005 0.000 1.124 344 F CB 0.826 39.782 39.000 -0.074 0.000 1.145 344 F HN 0.542 nan 8.300 nan 0.000 0.505 345 D N 1.016 121.520 120.400 0.174 0.000 2.569 345 D HA 0.146 4.786 4.640 0.001 0.000 0.266 345 D C 0.974 177.332 176.300 0.097 0.000 1.164 345 D CA -0.606 53.459 54.000 0.108 0.000 1.071 345 D CB 0.296 41.137 40.800 0.069 0.000 1.183 345 D HN 0.528 nan 8.370 nan 0.000 0.613 346 E N 0.073 120.312 120.200 0.064 0.000 2.097 346 E HA -0.310 4.040 4.350 0.001 0.000 0.196 346 E C 1.375 178.001 176.600 0.043 0.000 1.000 346 E CA 1.422 57.850 56.400 0.047 0.000 0.804 346 E CB -0.367 29.353 29.700 0.034 0.000 0.740 346 E HN 0.577 nan 8.360 nan 0.000 0.454 347 E N 1.350 121.577 120.200 0.045 0.000 2.150 347 E HA -0.135 4.215 4.350 0.001 0.000 0.193 347 E C 1.650 178.280 176.600 0.050 0.000 0.985 347 E CA 1.294 57.717 56.400 0.039 0.000 0.814 347 E CB -0.075 29.645 29.700 0.034 0.000 0.752 347 E HN 0.205 nan 8.360 nan 0.000 0.466 348 D N 0.494 120.943 120.400 0.082 0.000 2.117 348 D HA -0.156 4.484 4.640 0.001 0.000 0.197 348 D C 1.675 178.001 176.300 0.042 0.000 0.987 348 D CA 0.977 55.042 54.000 0.108 0.000 0.829 348 D CB -0.082 40.869 40.800 0.250 0.000 0.961 348 D HN 0.304 nan 8.370 nan 0.000 0.460 349 E N 0.696 120.915 120.200 0.032 0.000 2.047 349 E HA -0.151 4.199 4.350 0.001 0.000 0.191 349 E C 2.191 178.785 176.600 -0.010 0.000 0.987 349 E CA 0.384 56.778 56.400 -0.011 0.000 0.799 349 E CB -0.236 29.466 29.700 0.003 0.000 0.752 349 E HN 0.261 nan 8.360 nan 0.000 0.449 350 R N 0.908 121.412 120.500 0.007 0.000 2.091 350 R HA -0.138 4.203 4.340 0.001 0.000 0.238 350 R C 2.561 178.863 176.300 0.003 0.000 1.136 350 R CA 1.717 57.820 56.100 0.005 0.000 0.959 350 R CB -0.264 30.043 30.300 0.012 0.000 0.856 350 R HN 0.066 nan 8.270 nan 0.000 0.437 351 S N -0.479 115.226 115.700 0.008 0.000 2.368 351 S HA -0.107 4.363 4.470 0.001 0.000 0.225 351 S C 1.939 176.536 174.600 -0.005 0.000 1.030 351 S CA 1.187 59.392 58.200 0.008 0.000 0.999 351 S CB -0.227 62.985 63.200 0.021 0.000 0.844 351 S HN 0.533 nan 8.310 nan 0.000 0.459 352 A N 0.748 123.554 122.820 -0.023 0.000 2.015 352 A HA 0.158 4.478 4.320 0.001 0.000 0.219 352 A C 2.020 179.583 177.584 -0.035 0.000 1.163 352 A CA 1.074 53.084 52.037 -0.045 0.000 0.646 352 A CB -0.514 18.432 19.000 -0.091 0.000 0.806 352 A HN 0.585 nan 8.150 nan 0.000 0.448 353 L N -1.275 119.933 121.223 -0.026 0.000 2.558 353 L HA 0.062 4.403 4.340 0.001 0.000 0.225 353 L C 0.827 177.690 176.870 -0.011 0.000 1.128 353 L CA 0.315 55.143 54.840 -0.020 0.000 0.868 353 L CB -0.228 41.821 42.059 -0.017 0.000 1.006 353 L HN 0.516 nan 8.230 nan 0.000 0.454 354 N N 0.261 118.956 118.700 -0.007 0.000 2.740 354 N HA -0.188 4.553 4.740 0.001 0.000 0.248 354 N C -0.409 175.101 175.510 -0.001 0.000 1.062 354 N CA 0.731 53.780 53.050 -0.002 0.000 0.704 354 N CB -0.634 37.852 38.487 -0.002 0.000 0.968 354 N HN 0.434 nan 8.380 nan 0.000 0.547 355 A N 0.000 122.820 122.820 -0.000 0.000 2.254 355 A HA 0.000 4.320 4.320 0.001 0.000 0.244 355 A CA 0.000 52.037 52.037 0.001 0.000 0.836 355 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 355 A HN 0.000 nan 8.150 nan 0.000 0.486