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 2x1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLHILCQGTP FEIGYEHGSA AKAVIARSID FAVDLIRGKT KKTDEELKQV DATA SEQUENCE LSQLGRVIEE RWPKYYEEIR GIAKGAERDV SEIVMLNTRT EFAYGLKAAR DATA SEQUENCE DXXTTAYCQL 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 L N 4.934 126.085 121.223 -0.120 0.000 2.601 2 L HA 0.155 4.495 4.340 0.001 0.000 0.277 2 L C -0.924 175.884 176.870 -0.103 0.000 1.219 2 L CA 1.302 56.078 54.840 -0.107 0.000 0.915 2 L CB -0.042 41.961 42.059 -0.093 0.000 1.160 2 L HN 0.646 nan 8.230 nan 0.000 0.494 3 H N 6.172 125.109 119.070 -0.222 0.000 2.727 3 H HA 0.458 5.015 4.556 0.001 0.000 0.330 3 H C -1.126 174.091 175.328 -0.186 0.000 0.986 3 H CA -1.010 54.895 56.048 -0.239 0.000 1.251 3 H CB 0.925 30.524 29.762 -0.272 0.000 1.493 3 H HN 0.636 nan 8.280 nan 0.000 0.515 4 I N 5.965 126.405 120.570 -0.216 0.000 2.378 4 I HA 0.102 4.272 4.170 0.001 0.000 0.291 4 I C -0.639 175.311 176.117 -0.277 0.000 0.992 4 I CA -0.976 60.163 61.300 -0.268 0.000 1.154 4 I CB 1.913 39.799 38.000 -0.190 0.000 1.315 4 I HN 0.399 nan 8.210 nan 0.000 0.448 5 L N 7.791 128.844 121.223 -0.284 0.000 2.260 5 L HA 0.451 4.792 4.340 0.001 0.000 0.289 5 L C -0.747 176.081 176.870 -0.070 0.000 1.057 5 L CA 0.155 54.895 54.840 -0.167 0.000 0.811 5 L CB 0.405 42.361 42.059 -0.172 0.000 1.184 5 L HN 0.654 nan 8.230 nan 0.000 0.429 6 C N 5.447 124.736 119.300 -0.018 0.000 2.351 6 C HA 0.789 5.250 4.460 0.001 0.000 0.326 6 C C -0.310 174.709 174.990 0.048 0.000 1.272 6 C CA -0.695 58.338 59.018 0.024 0.000 1.650 6 C CB 0.801 28.568 27.740 0.045 0.000 2.257 6 C HN 0.859 nan 8.230 nan 0.000 0.505 7 Q N 2.631 122.461 119.800 0.051 0.000 2.482 7 Q HA 0.749 5.089 4.340 0.001 0.000 0.286 7 Q C -0.184 175.851 176.000 0.059 0.000 1.007 7 Q CA -0.246 55.590 55.803 0.054 0.000 0.801 7 Q CB 2.036 30.798 28.738 0.040 0.000 1.455 7 Q HN 1.240 nan 8.270 nan 0.000 0.398 8 G N 0.924 109.759 108.800 0.058 0.000 2.384 8 G HA2 -0.123 3.837 3.960 0.001 0.000 0.200 8 G HA3 -0.123 3.837 3.960 0.001 0.000 0.200 8 G C -0.260 174.683 174.900 0.072 0.000 1.205 8 G CA -0.311 44.825 45.100 0.059 0.000 1.116 8 G HN 1.333 nan 8.290 nan 0.000 0.547 9 T N -0.053 114.551 114.554 0.084 0.000 2.802 9 T HA 0.510 4.860 4.350 0.001 0.000 0.305 9 T C -0.938 173.839 174.700 0.129 0.000 1.053 9 T CA 0.029 62.189 62.100 0.100 0.000 1.058 9 T CB 1.352 70.284 68.868 0.108 0.000 0.988 9 T HN 0.316 nan 8.240 nan 0.000 0.539 10 P HA -0.080 nan 4.420 nan 0.000 0.215 10 P C 1.248 178.647 177.300 0.165 0.000 1.157 10 P CA 0.912 64.101 63.100 0.149 0.000 0.874 10 P CB -0.162 31.627 31.700 0.148 0.000 0.790 11 F N 0.694 120.681 119.950 0.062 0.000 2.126 11 F HA -0.195 4.333 4.527 0.001 0.000 0.299 11 F C 2.066 177.920 175.800 0.089 0.000 1.096 11 F CA 1.664 59.701 58.000 0.061 0.000 1.255 11 F CB -0.409 38.611 39.000 0.033 0.000 0.997 11 F HN -0.068 nan 8.300 nan 0.000 0.479 12 E N 0.227 120.571 120.200 0.240 0.000 2.106 12 E HA -0.190 4.161 4.350 0.001 0.000 0.192 12 E C 2.298 178.963 176.600 0.109 0.000 0.984 12 E CA 1.471 57.967 56.400 0.161 0.000 0.806 12 E CB -0.196 29.581 29.700 0.129 0.000 0.750 12 E HN 0.478 nan 8.360 nan 0.000 0.458 13 I N 0.765 121.392 120.570 0.096 0.000 2.127 13 I HA -0.224 3.947 4.170 0.001 0.000 0.241 13 I C 2.544 178.705 176.117 0.074 0.000 1.075 13 I CA 1.371 62.726 61.300 0.092 0.000 1.334 13 I CB -0.539 37.527 38.000 0.110 0.000 1.040 13 I HN 0.179 nan 8.210 nan 0.000 0.405 14 G N -0.457 108.346 108.800 0.006 0.000 2.418 14 G HA2 -0.331 3.629 3.960 0.001 0.000 0.217 14 G HA3 -0.331 3.629 3.960 0.001 0.000 0.217 14 G C 1.659 176.476 174.900 -0.138 0.000 1.158 14 G CA 0.735 45.785 45.100 -0.083 0.000 0.771 14 G HN 0.356 nan 8.290 nan 0.000 0.545 15 Y N 1.346 121.462 120.300 -0.306 0.000 2.165 15 Y HA -0.152 4.399 4.550 0.001 0.000 0.286 15 Y C 2.806 178.645 175.900 -0.102 0.000 1.155 15 Y CA 2.223 60.167 58.100 -0.259 0.000 1.164 15 Y CB -0.072 38.241 38.460 -0.245 0.000 0.978 15 Y HN 0.331 nan 8.280 nan 0.000 0.513 16 E N -0.786 119.487 120.200 0.121 0.000 2.051 16 E HA -0.265 4.086 4.350 0.001 0.000 0.192 16 E C 2.209 178.820 176.600 0.018 0.000 0.991 16 E CA 1.956 58.401 56.400 0.074 0.000 0.799 16 E CB -0.678 29.069 29.700 0.078 0.000 0.748 16 E HN 0.717 nan 8.360 nan 0.000 0.449 17 H N -1.225 117.790 119.070 -0.093 0.000 2.290 17 H HA -0.115 4.442 4.556 0.001 0.000 0.298 17 H C 1.966 177.202 175.328 -0.153 0.000 1.087 17 H CA 1.386 57.366 56.048 -0.112 0.000 1.291 17 H CB -0.323 29.387 29.762 -0.088 0.000 1.369 17 H HN 0.311 nan 8.280 nan 0.000 0.492 18 G N -0.549 108.153 108.800 -0.162 0.000 2.418 18 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 18 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 18 G C 1.847 176.593 174.900 -0.257 0.000 1.158 18 G CA 0.896 45.823 45.100 -0.288 0.000 0.771 18 G HN 0.430 nan 8.290 nan 0.000 0.545 19 S N 1.251 116.751 115.700 -0.332 0.000 2.345 19 S HA 0.024 4.494 4.470 0.001 0.000 0.220 19 S C 2.750 177.269 174.600 -0.135 0.000 1.031 19 S CA 1.196 59.227 58.200 -0.282 0.000 0.996 19 S CB -0.488 62.525 63.200 -0.311 0.000 0.882 19 S HN 0.554 nan 8.310 nan 0.000 0.445 20 A N 0.759 123.524 122.820 -0.090 0.000 2.066 20 A HA 0.400 4.720 4.320 0.001 0.000 0.218 20 A C 1.797 179.351 177.584 -0.050 0.000 1.157 20 A CA 1.275 53.276 52.037 -0.061 0.000 0.670 20 A CB -0.424 18.540 19.000 -0.059 0.000 0.804 20 A HN 0.501 nan 8.150 nan 0.000 0.453 21 A N -0.997 121.805 122.820 -0.030 0.000 2.574 21 A HA 0.379 4.700 4.320 0.001 0.000 0.283 21 A C 1.448 179.012 177.584 -0.033 0.000 1.270 21 A CA 0.513 52.543 52.037 -0.012 0.000 0.945 21 A CB -0.262 18.773 19.000 0.058 0.000 1.127 21 A HN 0.449 nan 8.150 nan 0.000 0.522 22 K N 0.582 120.945 120.400 -0.062 0.000 2.015 22 K HA -0.234 4.086 4.320 0.001 0.000 0.216 22 K C 1.992 178.564 176.600 -0.046 0.000 1.052 22 K CA 2.017 58.261 56.287 -0.073 0.000 0.937 22 K CB -0.269 32.183 32.500 -0.080 0.000 0.719 22 K HN 0.430 nan 8.250 nan 0.000 0.446 23 A N 0.178 122.977 122.820 -0.034 0.000 1.969 23 A HA -0.074 4.246 4.320 0.001 0.000 0.218 23 A C 2.192 179.769 177.584 -0.012 0.000 1.169 23 A CA 1.607 53.632 52.037 -0.020 0.000 0.635 23 A CB -0.411 18.578 19.000 -0.018 0.000 0.810 23 A HN 0.208 nan 8.150 nan 0.000 0.445 24 V N 0.113 120.019 119.914 -0.013 0.000 2.379 24 V HA -0.226 3.894 4.120 0.001 0.000 0.245 24 V C 2.355 178.452 176.094 0.005 0.000 1.044 24 V CA 1.769 64.067 62.300 -0.003 0.000 1.036 24 V CB -0.771 31.047 31.823 -0.008 0.000 0.664 24 V HN 0.557 nan 8.190 nan 0.000 0.453 25 I N 0.885 121.451 120.570 -0.008 0.000 2.226 25 I HA -0.252 3.918 4.170 0.001 0.000 0.245 25 I C 2.728 178.844 176.117 -0.002 0.000 1.100 25 I CA 1.471 62.761 61.300 -0.016 0.000 1.374 25 I CB -0.595 37.366 38.000 -0.066 0.000 1.057 25 I HN 0.293 nan 8.210 nan 0.000 0.413 26 A N 0.922 123.739 122.820 -0.005 0.000 1.908 26 A HA -0.232 4.089 4.320 0.001 0.000 0.218 26 A C 2.413 180.017 177.584 0.034 0.000 1.181 26 A CA 1.633 53.675 52.037 0.008 0.000 0.627 26 A CB -0.568 18.432 19.000 0.001 0.000 0.818 26 A HN 0.343 nan 8.150 nan 0.000 0.445 27 R N -0.629 119.894 120.500 0.039 0.000 2.075 27 R HA -0.048 4.292 4.340 0.001 0.000 0.232 27 R C 2.559 178.926 176.300 0.112 0.000 1.126 27 R CA 1.373 57.513 56.100 0.065 0.000 0.963 27 R CB -0.471 29.857 30.300 0.047 0.000 0.858 27 R HN 0.503 nan 8.270 nan 0.000 0.435 28 S N 1.236 116.993 115.700 0.095 0.000 2.359 28 S HA -0.135 4.335 4.470 0.001 0.000 0.224 28 S C 2.008 176.710 174.600 0.171 0.000 1.035 28 S CA 1.275 59.558 58.200 0.139 0.000 1.018 28 S CB -0.197 63.053 63.200 0.084 0.000 0.876 28 S HN 0.204 nan 8.310 nan 0.000 0.448 29 I N 1.480 122.111 120.570 0.101 0.000 2.179 29 I HA -0.203 3.967 4.170 0.001 0.000 0.242 29 I C 2.119 178.290 176.117 0.091 0.000 1.088 29 I CA 1.163 62.513 61.300 0.083 0.000 1.357 29 I CB -0.465 37.559 38.000 0.041 0.000 1.051 29 I HN 0.166 nan 8.210 nan 0.000 0.409 30 D N 0.686 121.141 120.400 0.092 0.000 2.106 30 D HA -0.245 4.395 4.640 0.001 0.000 0.191 30 D C 1.930 178.286 176.300 0.093 0.000 0.997 30 D CA 1.459 55.506 54.000 0.079 0.000 0.834 30 D CB -0.454 40.393 40.800 0.077 0.000 0.956 30 D HN 0.278 nan 8.370 nan 0.000 0.448 31 F N 1.421 121.388 119.950 0.028 0.000 2.102 31 F HA -0.157 4.370 4.527 0.001 0.000 0.298 31 F C 2.176 177.998 175.800 0.037 0.000 1.105 31 F CA 1.734 59.750 58.000 0.026 0.000 1.239 31 F CB -0.336 38.701 39.000 0.061 0.000 0.991 31 F HN -0.053 nan 8.300 nan 0.000 0.474 32 A N -0.046 122.814 122.820 0.066 0.000 1.902 32 A HA -0.133 4.187 4.320 0.001 0.000 0.217 32 A C 2.315 179.856 177.584 -0.071 0.000 1.181 32 A CA 1.980 54.018 52.037 0.002 0.000 0.623 32 A CB -1.423 17.671 19.000 0.157 0.000 0.818 32 A HN 0.298 nan 8.150 nan 0.000 0.443 33 V N 0.653 120.550 119.914 -0.029 0.000 2.287 33 V HA -0.269 3.851 4.120 0.001 0.000 0.248 33 V C 2.239 178.272 176.094 -0.102 0.000 1.053 33 V CA 2.366 64.651 62.300 -0.025 0.000 1.027 33 V CB -0.839 30.987 31.823 0.004 0.000 0.646 33 V HN 0.508 nan 8.190 nan 0.000 0.447 34 D N -0.169 120.130 120.400 -0.168 0.000 2.092 34 D HA -0.185 4.456 4.640 0.001 0.000 0.193 34 D C 2.052 178.173 176.300 -0.298 0.000 0.994 34 D CA 1.457 55.324 54.000 -0.221 0.000 0.828 34 D CB -0.386 40.265 40.800 -0.248 0.000 0.963 34 D HN 0.383 nan 8.370 nan 0.000 0.450 35 L N 0.429 121.374 121.223 -0.464 0.000 1.989 35 L HA -0.196 4.145 4.340 0.001 0.000 0.211 35 L C 2.196 178.930 176.870 -0.227 0.000 1.071 35 L CA 1.178 55.762 54.840 -0.428 0.000 0.749 35 L CB -0.147 41.599 42.059 -0.521 0.000 0.890 35 L HN -0.035 nan 8.230 nan 0.000 0.431 36 I N 0.071 120.537 120.570 -0.173 0.000 2.163 36 I HA -0.302 3.868 4.170 0.001 0.000 0.243 36 I C 2.720 178.738 176.117 -0.166 0.000 1.085 36 I CA 1.561 62.759 61.300 -0.169 0.000 1.347 36 I CB -1.272 36.664 38.000 -0.106 0.000 1.044 36 I HN 0.345 nan 8.210 nan 0.000 0.408 37 R N 0.168 120.592 120.500 -0.126 0.000 2.152 37 R HA -0.101 4.239 4.340 0.001 0.000 0.232 37 R C 2.223 178.462 176.300 -0.101 0.000 1.117 37 R CA 1.152 57.193 56.100 -0.099 0.000 0.981 37 R CB -0.573 29.681 30.300 -0.076 0.000 0.870 37 R HN 0.461 nan 8.270 nan 0.000 0.451 38 G N 0.581 109.307 108.800 -0.122 0.000 2.598 38 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 38 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 38 G C 1.109 175.957 174.900 -0.086 0.000 1.131 38 G CA 0.313 45.350 45.100 -0.105 0.000 0.785 38 G HN 0.150 nan 8.290 nan 0.000 0.539 39 K N -0.262 120.078 120.400 -0.101 0.000 2.358 39 K HA 0.154 4.475 4.320 0.001 0.000 0.200 39 K C 0.229 176.771 176.600 -0.097 0.000 1.030 39 K CA 0.118 56.352 56.287 -0.089 0.000 1.097 39 K CB 0.984 33.422 32.500 -0.103 0.000 0.862 39 K HN 0.184 nan 8.250 nan 0.000 0.534 40 T N -0.216 114.281 114.554 -0.096 0.000 2.868 40 T HA 0.302 4.652 4.350 0.001 0.000 0.306 40 T C -0.316 174.349 174.700 -0.058 0.000 1.224 40 T CA -0.562 61.486 62.100 -0.086 0.000 1.012 40 T CB 1.491 70.288 68.868 -0.119 0.000 1.221 40 T HN -0.199 nan 8.240 nan 0.000 0.499 41 K N 1.221 121.595 120.400 -0.043 0.000 2.358 41 K HA 0.227 4.548 4.320 0.001 0.000 0.200 41 K C 0.279 176.867 176.600 -0.020 0.000 1.030 41 K CA -0.092 56.178 56.287 -0.028 0.000 1.097 41 K CB 0.434 32.921 32.500 -0.021 0.000 0.862 41 K HN 0.450 nan 8.250 nan 0.000 0.534 42 K N 2.284 122.672 120.400 -0.021 0.000 2.414 42 K HA 0.004 4.325 4.320 0.001 0.000 0.272 42 K C 0.647 177.249 176.600 0.003 0.000 0.993 42 K CA 0.202 56.487 56.287 -0.004 0.000 0.964 42 K CB 0.376 32.879 32.500 0.004 0.000 0.925 42 K HN 0.105 nan 8.250 nan 0.000 0.487 43 T N -0.844 113.717 114.554 0.013 0.000 2.802 43 T HA 0.003 4.354 4.350 0.001 0.000 0.305 43 T C 0.695 175.414 174.700 0.031 0.000 1.053 43 T CA -0.716 61.394 62.100 0.017 0.000 1.058 43 T CB 0.592 69.471 68.868 0.018 0.000 0.988 43 T HN 0.418 nan 8.240 nan 0.000 0.539 44 D N 0.947 121.365 120.400 0.031 0.000 2.144 44 D HA -0.075 4.565 4.640 0.001 0.000 0.199 44 D C 1.994 178.325 176.300 0.053 0.000 0.984 44 D CA 1.281 55.308 54.000 0.046 0.000 0.834 44 D CB -0.234 40.587 40.800 0.035 0.000 0.955 44 D HN 0.730 nan 8.370 nan 0.000 0.465 45 E N 0.812 121.036 120.200 0.040 0.000 2.085 45 E HA -0.186 4.165 4.350 0.001 0.000 0.194 45 E C 1.935 178.563 176.600 0.047 0.000 0.994 45 E CA 1.021 57.444 56.400 0.038 0.000 0.801 45 E CB -0.146 29.571 29.700 0.028 0.000 0.743 45 E HN 0.421 nan 8.360 nan 0.000 0.453 46 E N 0.280 120.511 120.200 0.051 0.000 2.077 46 E HA -0.178 4.172 4.350 0.001 0.000 0.193 46 E C 1.973 178.631 176.600 0.097 0.000 0.989 46 E CA 0.818 57.255 56.400 0.061 0.000 0.800 46 E CB -0.070 29.660 29.700 0.051 0.000 0.746 46 E HN 0.216 nan 8.360 nan 0.000 0.452 47 L N 0.676 121.974 121.223 0.126 0.000 2.042 47 L HA -0.219 4.121 4.340 0.001 0.000 0.210 47 L C 2.599 179.565 176.870 0.160 0.000 1.076 47 L CA 0.994 55.973 54.840 0.232 0.000 0.749 47 L CB -0.482 41.733 42.059 0.260 0.000 0.893 47 L HN 0.027 nan 8.230 nan 0.000 0.432 48 K N -0.090 120.365 120.400 0.091 0.000 2.063 48 K HA -0.170 4.151 4.320 0.001 0.000 0.208 48 K C 2.162 178.777 176.600 0.025 0.000 1.048 48 K CA 1.211 57.523 56.287 0.043 0.000 0.928 48 K CB -0.459 32.064 32.500 0.038 0.000 0.713 48 K HN 0.309 nan 8.250 nan 0.000 0.442 49 Q N 0.466 120.290 119.800 0.040 0.000 2.079 49 Q HA -0.056 4.284 4.340 0.001 0.000 0.200 49 Q C 2.341 178.358 176.000 0.028 0.000 0.974 49 Q CA 0.852 56.674 55.803 0.032 0.000 0.840 49 Q CB -0.679 28.080 28.738 0.036 0.000 0.898 49 Q HN 0.087 nan 8.270 nan 0.000 0.430 50 V N 1.266 121.211 119.914 0.051 0.000 2.332 50 V HA -0.253 3.867 4.120 0.001 0.000 0.248 50 V C 2.418 178.477 176.094 -0.059 0.000 1.055 50 V CA 1.500 63.830 62.300 0.050 0.000 1.038 50 V CB -0.664 31.272 31.823 0.188 0.000 0.651 50 V HN 0.256 nan 8.190 nan 0.000 0.450 51 L N -0.219 120.915 121.223 -0.148 0.000 2.083 51 L HA -0.153 4.188 4.340 0.001 0.000 0.209 51 L C 2.698 179.523 176.870 -0.076 0.000 1.083 51 L CA 1.703 56.412 54.840 -0.219 0.000 0.752 51 L CB -0.603 41.304 42.059 -0.252 0.000 0.899 51 L HN 0.375 nan 8.230 nan 0.000 0.433 52 S N -0.624 115.059 115.700 -0.028 0.000 2.368 52 S HA -0.219 4.252 4.470 0.001 0.000 0.225 52 S C 1.981 176.584 174.600 0.005 0.000 1.030 52 S CA 1.296 59.501 58.200 0.007 0.000 0.999 52 S CB -0.045 63.164 63.200 0.015 0.000 0.844 52 S HN 0.431 nan 8.310 nan 0.000 0.459 53 Q N 0.203 120.003 119.800 0.000 0.000 2.061 53 Q HA -0.091 4.249 4.340 0.001 0.000 0.204 53 Q C 2.308 178.314 176.000 0.009 0.000 0.984 53 Q CA 1.689 57.495 55.803 0.005 0.000 0.846 53 Q CB -0.343 28.405 28.738 0.017 0.000 0.902 53 Q HN 0.523 nan 8.270 nan 0.000 0.421 54 L N -0.262 120.963 121.223 0.004 0.000 2.046 54 L HA -0.129 4.212 4.340 0.001 0.000 0.208 54 L C 2.430 179.338 176.870 0.063 0.000 1.077 54 L CA 1.097 55.956 54.840 0.031 0.000 0.747 54 L CB -0.815 41.237 42.059 -0.013 0.000 0.896 54 L HN 0.340 nan 8.230 nan 0.000 0.432 55 G N -0.187 108.649 108.800 0.059 0.000 2.440 55 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 55 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 55 G C 1.733 176.613 174.900 -0.034 0.000 1.154 55 G CA 0.708 45.886 45.100 0.131 0.000 0.767 55 G HN 0.266 nan 8.290 nan 0.000 0.552 56 R N -0.442 120.019 120.500 -0.064 0.000 2.096 56 R HA 0.014 4.355 4.340 0.001 0.000 0.235 56 R C 2.704 178.924 176.300 -0.134 0.000 1.127 56 R CA 0.956 56.972 56.100 -0.140 0.000 0.968 56 R CB -0.409 29.843 30.300 -0.080 0.000 0.861 56 R HN 0.305 nan 8.270 nan 0.000 0.440 57 V N 0.920 120.806 119.914 -0.047 0.000 2.295 57 V HA -0.250 3.870 4.120 0.001 0.000 0.246 57 V C 2.121 178.208 176.094 -0.012 0.000 1.049 57 V CA 1.825 64.108 62.300 -0.027 0.000 1.024 57 V CB -0.346 31.519 31.823 0.069 0.000 0.648 57 V HN 0.278 nan 8.190 nan 0.000 0.447 58 I N -0.162 120.499 120.570 0.153 0.000 2.252 58 I HA -0.233 3.937 4.170 0.001 0.000 0.245 58 I C 2.594 178.791 176.117 0.132 0.000 1.102 58 I CA 1.744 63.282 61.300 0.397 0.000 1.385 58 I CB -0.342 37.944 38.000 0.475 0.000 1.064 58 I HN 0.408 nan 8.210 nan 0.000 0.414 59 E N 0.998 121.017 120.200 -0.302 0.000 2.058 59 E HA -0.248 4.102 4.350 0.001 0.000 0.194 59 E C 2.046 178.488 176.600 -0.263 0.000 0.997 59 E CA 1.283 57.329 56.400 -0.589 0.000 0.801 59 E CB 0.132 29.185 29.700 -1.078 0.000 0.746 59 E HN 0.401 nan 8.360 nan 0.000 0.450 60 E N 0.228 120.277 120.200 -0.251 0.000 2.047 60 E HA -0.140 4.211 4.350 0.001 0.000 0.191 60 E C 2.285 178.697 176.600 -0.313 0.000 0.987 60 E CA 0.915 57.175 56.400 -0.233 0.000 0.799 60 E CB -0.102 29.470 29.700 -0.214 0.000 0.752 60 E HN 0.295 nan 8.360 nan 0.000 0.449 61 R N -0.731 119.470 120.500 -0.499 0.000 2.100 61 R HA 0.013 4.354 4.340 0.001 0.000 0.220 61 R C 0.729 176.413 176.300 -1.027 0.000 1.091 61 R CA 0.626 56.135 56.100 -0.985 0.000 0.986 61 R CB 0.309 29.528 30.300 -1.801 0.000 0.888 61 R HN 0.203 nan 8.270 nan 0.000 0.444 62 W N 1.581 122.891 121.300 0.017 0.000 1.890 62 W HA 0.291 4.951 4.660 0.001 0.000 0.293 62 W C -2.267 174.263 176.519 0.018 0.000 0.895 62 W CA -2.045 55.302 57.345 0.003 0.000 1.968 62 W CB 0.630 30.180 29.460 0.151 0.000 2.198 62 W HN -0.042 nan 8.180 nan 0.000 0.401 63 P HA -0.248 nan 4.420 nan 0.000 0.216 63 P C 1.708 179.102 177.300 0.157 0.000 1.150 63 P CA 1.954 65.130 63.100 0.126 0.000 0.843 63 P CB 0.393 32.114 31.700 0.036 0.000 0.787 64 K N -0.766 119.651 120.400 0.030 0.000 2.057 64 K HA -0.183 4.138 4.320 0.001 0.000 0.207 64 K C 2.121 178.778 176.600 0.095 0.000 1.049 64 K CA 1.429 57.706 56.287 -0.017 0.000 0.931 64 K CB -0.404 31.978 32.500 -0.197 0.000 0.714 64 K HN 0.026 nan 8.250 nan 0.000 0.440 65 Y N -0.724 119.702 120.300 0.211 0.000 2.314 65 Y HA -0.147 4.404 4.550 0.001 0.000 0.293 65 Y C 2.178 178.193 175.900 0.192 0.000 1.129 65 Y CA 0.576 58.779 58.100 0.170 0.000 1.201 65 Y CB -0.974 37.571 38.460 0.141 0.000 0.999 65 Y HN 0.176 nan 8.280 nan 0.000 0.541 66 Y N 1.261 121.726 120.300 0.275 0.000 2.181 66 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 66 Y C 2.109 178.109 175.900 0.166 0.000 1.146 66 Y CA 1.697 59.914 58.100 0.195 0.000 1.164 66 Y CB -0.237 38.323 38.460 0.167 0.000 0.982 66 Y HN 0.170 nan 8.280 nan 0.000 0.515 67 E N -0.142 120.185 120.200 0.211 0.000 2.085 67 E HA -0.287 4.064 4.350 0.001 0.000 0.194 67 E C 2.110 178.776 176.600 0.111 0.000 0.994 67 E CA 1.457 57.964 56.400 0.178 0.000 0.801 67 E CB -0.198 29.636 29.700 0.223 0.000 0.743 67 E HN 0.626 nan 8.360 nan 0.000 0.453 68 E N 0.894 121.155 120.200 0.102 0.000 2.077 68 E HA -0.187 4.163 4.350 0.001 0.000 0.193 68 E C 2.126 178.679 176.600 -0.079 0.000 0.989 68 E CA 0.773 57.196 56.400 0.039 0.000 0.800 68 E CB -0.031 29.750 29.700 0.134 0.000 0.746 68 E HN 0.202 nan 8.360 nan 0.000 0.452 69 I N 0.608 121.129 120.570 -0.082 0.000 2.208 69 I HA -0.308 3.862 4.170 0.001 0.000 0.245 69 I C 2.716 178.678 176.117 -0.257 0.000 1.097 69 I CA 1.175 62.372 61.300 -0.171 0.000 1.363 69 I CB -0.249 37.665 38.000 -0.145 0.000 1.051 69 I HN 0.108 nan 8.210 nan 0.000 0.413 70 R N 0.449 120.765 120.500 -0.306 0.000 2.091 70 R HA -0.148 4.193 4.340 0.001 0.000 0.238 70 R C 2.388 178.539 176.300 -0.248 0.000 1.136 70 R CA 1.540 57.525 56.100 -0.191 0.000 0.959 70 R CB -0.733 29.558 30.300 -0.015 0.000 0.856 70 R HN 0.484 nan 8.270 nan 0.000 0.437 71 G N 1.176 109.630 108.800 -0.577 0.000 2.418 71 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 71 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 71 G C 1.463 176.059 174.900 -0.506 0.000 1.158 71 G CA 0.578 45.040 45.100 -1.063 0.000 0.771 71 G HN 0.167 nan 8.290 nan 0.000 0.545 72 I N 1.491 121.840 120.570 -0.369 0.000 2.127 72 I HA -0.226 3.945 4.170 0.001 0.000 0.241 72 I C 3.343 179.279 176.117 -0.301 0.000 1.075 72 I CA 1.101 62.186 61.300 -0.359 0.000 1.334 72 I CB -0.366 37.397 38.000 -0.394 0.000 1.040 72 I HN 0.247 nan 8.210 nan 0.000 0.405 73 A N 0.792 123.473 122.820 -0.233 0.000 1.892 73 A HA -0.310 4.011 4.320 0.001 0.000 0.218 73 A C 2.290 179.800 177.584 -0.124 0.000 1.188 73 A CA 2.385 54.330 52.037 -0.154 0.000 0.631 73 A CB -0.557 18.378 19.000 -0.108 0.000 0.822 73 A HN 0.296 nan 8.150 nan 0.000 0.447 74 K N -0.407 119.930 120.400 -0.106 0.000 2.002 74 K HA -0.035 4.285 4.320 0.001 0.000 0.209 74 K C 1.976 178.489 176.600 -0.145 0.000 1.048 74 K CA 1.812 58.104 56.287 0.008 0.000 0.930 74 K CB -0.990 31.657 32.500 0.246 0.000 0.714 74 K HN 0.311 nan 8.250 nan 0.000 0.438 75 G N -0.452 108.073 108.800 -0.459 0.000 2.422 75 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 75 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 75 G C 1.453 176.101 174.900 -0.420 0.000 1.146 75 G CA 0.893 45.491 45.100 -0.837 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 A N -0.121 122.527 122.820 -0.285 0.000 2.218 76 A HA 0.351 4.672 4.320 0.001 0.000 0.209 76 A C 0.911 178.422 177.584 -0.121 0.000 1.168 76 A CA 0.919 52.844 52.037 -0.186 0.000 0.804 76 A CB -0.181 18.715 19.000 -0.173 0.000 0.834 76 A HN 0.468 nan 8.150 nan 0.000 0.482 77 E N -0.359 119.777 120.200 -0.107 0.000 2.320 77 E HA -0.177 4.173 4.350 0.001 0.000 0.234 77 E C -0.623 175.952 176.600 -0.042 0.000 1.183 77 E CA 0.372 56.740 56.400 -0.052 0.000 0.713 77 E CB -1.080 28.597 29.700 -0.038 0.000 1.226 77 E HN 0.508 nan 8.360 nan 0.000 0.382 78 R N 0.528 120.997 120.500 -0.051 0.000 2.912 78 R HA 0.381 4.722 4.340 0.001 0.000 0.262 78 R C -0.222 176.060 176.300 -0.030 0.000 1.057 78 R CA -0.959 55.117 56.100 -0.039 0.000 0.981 78 R CB 0.734 31.002 30.300 -0.054 0.000 1.201 78 R HN -0.032 nan 8.270 nan 0.000 0.484 79 D N 0.564 120.953 120.400 -0.017 0.000 2.372 79 D HA 0.027 4.667 4.640 0.001 0.000 0.243 79 D C 1.426 177.714 176.300 -0.020 0.000 1.121 79 D CA -0.145 53.850 54.000 -0.007 0.000 0.898 79 D CB 1.412 42.215 40.800 0.004 0.000 1.202 79 D HN 0.066 nan 8.370 nan 0.000 0.428 80 V N 2.222 122.128 119.914 -0.013 0.000 2.332 80 V HA -0.296 3.824 4.120 0.001 0.000 0.248 80 V C 2.518 178.604 176.094 -0.013 0.000 1.055 80 V CA 2.375 64.657 62.300 -0.031 0.000 1.038 80 V CB -0.731 31.083 31.823 -0.015 0.000 0.651 80 V HN 0.676 nan 8.190 nan 0.000 0.450 81 S N 0.001 115.705 115.700 0.007 0.000 2.400 81 S HA -0.281 4.189 4.470 0.001 0.000 0.232 81 S C 1.772 176.352 174.600 -0.033 0.000 1.025 81 S CA 1.801 59.995 58.200 -0.009 0.000 0.993 81 S CB -0.536 62.660 63.200 -0.008 0.000 0.808 81 S HN 0.742 nan 8.310 nan 0.000 0.478 82 E N 0.724 120.911 120.200 -0.022 0.000 2.110 82 E HA -0.059 4.292 4.350 0.001 0.000 0.193 82 E C 1.953 178.535 176.600 -0.029 0.000 0.988 82 E CA 1.236 57.625 56.400 -0.017 0.000 0.804 82 E CB -0.196 29.497 29.700 -0.011 0.000 0.745 82 E HN 0.496 nan 8.360 nan 0.000 0.458 83 I N 0.617 121.157 120.570 -0.050 0.000 2.353 83 I HA -0.159 4.012 4.170 0.001 0.000 0.248 83 I C 2.420 178.506 176.117 -0.052 0.000 1.119 83 I CA 0.754 62.013 61.300 -0.069 0.000 1.417 83 I CB -1.085 36.848 38.000 -0.112 0.000 1.078 83 I HN -0.009 nan 8.210 nan 0.000 0.421 84 V N 1.060 120.953 119.914 -0.035 0.000 2.282 84 V HA -0.346 3.774 4.120 0.001 0.000 0.249 84 V C 2.701 178.762 176.094 -0.055 0.000 1.057 84 V CA 2.207 64.498 62.300 -0.015 0.000 1.032 84 V CB -0.594 31.238 31.823 0.016 0.000 0.645 84 V HN 0.426 nan 8.190 nan 0.000 0.447 85 M N -0.649 118.902 119.600 -0.083 0.000 2.082 85 M HA -0.236 4.245 4.480 0.001 0.000 0.258 85 M C 2.147 178.459 176.300 0.019 0.000 1.069 85 M CA 2.130 57.388 55.300 -0.071 0.000 1.102 85 M CB -0.252 32.338 32.600 -0.018 0.000 1.336 85 M HN 0.278 nan 8.290 nan 0.000 0.404 86 L N 0.114 121.340 121.223 0.004 0.000 2.042 86 L HA -0.272 4.069 4.340 0.001 0.000 0.210 86 L C 2.036 178.860 176.870 -0.076 0.000 1.076 86 L CA 1.378 56.215 54.840 -0.005 0.000 0.749 86 L CB -1.068 40.977 42.059 -0.023 0.000 0.893 86 L HN 0.463 nan 8.230 nan 0.000 0.432 87 N N -0.575 118.078 118.700 -0.078 0.000 2.515 87 N HA -0.062 4.678 4.740 0.001 0.000 0.185 87 N C 1.058 176.535 175.510 -0.054 0.000 1.109 87 N CA 1.476 54.458 53.050 -0.113 0.000 0.903 87 N CB 0.232 38.679 38.487 -0.067 0.000 0.969 87 N HN 0.453 nan 8.380 nan 0.000 0.450 88 T N -3.064 111.495 114.554 0.009 0.000 3.288 88 T HA 0.268 4.618 4.350 0.001 0.000 0.293 88 T C 1.256 176.071 174.700 0.192 0.000 1.008 88 T CA -0.559 61.600 62.100 0.099 0.000 0.929 88 T CB 0.747 69.662 68.868 0.079 0.000 1.152 88 T HN -0.032 nan 8.240 nan 0.000 0.517 89 R N 1.532 122.127 120.500 0.159 0.000 2.083 89 R HA -0.118 4.222 4.340 0.001 0.000 0.237 89 R C 1.889 178.378 176.300 0.315 0.000 1.137 89 R CA 2.219 58.473 56.100 0.256 0.000 0.951 89 R CB -0.816 29.605 30.300 0.203 0.000 0.851 89 R HN 0.393 nan 8.270 nan 0.000 0.434 90 T N 0.802 115.545 114.554 0.313 0.000 2.674 90 T HA -0.138 4.213 4.350 0.001 0.000 0.265 90 T C 1.525 176.437 174.700 0.354 0.000 1.039 90 T CA 1.805 64.116 62.100 0.352 0.000 1.150 90 T CB -0.265 68.833 68.868 0.384 0.000 0.864 90 T HN 0.359 nan 8.240 nan 0.000 0.427 91 E N 0.787 121.193 120.200 0.344 0.000 2.070 91 E HA -0.105 4.245 4.350 0.001 0.000 0.197 91 E C 1.756 178.580 176.600 0.373 0.000 1.004 91 E CA 0.955 57.567 56.400 0.352 0.000 0.805 91 E CB -0.502 29.375 29.700 0.295 0.000 0.744 91 E HN 0.373 nan 8.360 nan 0.000 0.451 92 F N 1.040 121.091 119.950 0.169 0.000 2.095 92 F HA -0.178 4.350 4.527 0.001 0.000 0.298 92 F C 2.145 178.017 175.800 0.120 0.000 1.104 92 F CA 1.403 59.476 58.000 0.122 0.000 1.232 92 F CB -0.902 38.158 39.000 0.100 0.000 0.987 92 F HN 0.025 nan 8.300 nan 0.000 0.475 93 A N -0.674 122.220 122.820 0.124 0.000 1.877 93 A HA -0.271 4.049 4.320 0.001 0.000 0.216 93 A C 2.193 179.833 177.584 0.093 0.000 1.186 93 A CA 1.756 53.805 52.037 0.020 0.000 0.620 93 A CB -1.752 17.333 19.000 0.141 0.000 0.822 93 A HN 0.586 nan 8.150 nan 0.000 0.443 94 Y N 0.943 121.302 120.300 0.098 0.000 2.242 94 Y HA 0.005 4.556 4.550 0.001 0.000 0.291 94 Y C 2.369 178.313 175.900 0.074 0.000 1.137 94 Y CA 1.172 59.333 58.100 0.101 0.000 1.181 94 Y CB -0.866 37.682 38.460 0.146 0.000 0.989 94 Y HN 0.194 nan 8.280 nan 0.000 0.527 95 G N 0.645 109.364 108.800 -0.134 0.000 2.418 95 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 95 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 95 G C 1.719 176.510 174.900 -0.181 0.000 1.158 95 G CA 1.215 46.197 45.100 -0.198 0.000 0.771 95 G HN 0.462 nan 8.290 nan 0.000 0.545 96 L N -0.094 121.031 121.223 -0.165 0.000 2.046 96 L HA -0.029 4.312 4.340 0.001 0.000 0.208 96 L C 2.834 179.621 176.870 -0.139 0.000 1.077 96 L CA 1.429 56.160 54.840 -0.180 0.000 0.747 96 L CB -0.305 41.569 42.059 -0.308 0.000 0.896 96 L HN 0.189 nan 8.230 nan 0.000 0.432 97 K N 0.075 120.402 120.400 -0.121 0.000 2.097 97 K HA -0.134 4.186 4.320 0.001 0.000 0.205 97 K C 2.146 178.694 176.600 -0.087 0.000 1.050 97 K CA 1.123 57.370 56.287 -0.067 0.000 0.938 97 K CB -0.005 32.505 32.500 0.017 0.000 0.718 97 K HN 0.272 nan 8.250 nan 0.000 0.442 98 A N 1.042 123.744 122.820 -0.196 0.000 1.898 98 A HA -0.070 4.250 4.320 0.001 0.000 0.216 98 A C 2.291 179.807 177.584 -0.113 0.000 1.181 98 A CA 1.682 53.604 52.037 -0.192 0.000 0.620 98 A CB -0.687 18.069 19.000 -0.407 0.000 0.819 98 A HN 0.416 nan 8.150 nan 0.000 0.442 99 A N -0.286 122.465 122.820 -0.115 0.000 1.908 99 A HA -0.206 4.115 4.320 0.001 0.000 0.218 99 A C 2.285 179.841 177.584 -0.047 0.000 1.181 99 A CA 1.830 53.828 52.037 -0.066 0.000 0.627 99 A CB -0.503 18.463 19.000 -0.057 0.000 0.818 99 A HN 0.541 nan 8.150 nan 0.000 0.445 100 R N -0.447 120.022 120.500 -0.052 0.000 2.090 100 R HA -0.072 4.268 4.340 0.001 0.000 0.228 100 R C -0.194 176.092 176.300 -0.024 0.000 1.110 100 R CA 1.315 57.393 56.100 -0.037 0.000 0.973 100 R CB -0.108 30.167 30.300 -0.042 0.000 0.869 100 R HN 0.469 nan 8.270 nan 0.000 0.440 105 T N 2.097 116.835 114.554 0.307 0.000 2.893 105 T HA 0.891 5.241 4.350 0.001 0.000 0.293 105 T C -0.903 174.046 174.700 0.416 0.000 1.027 105 T CA -0.704 61.615 62.100 0.366 0.000 0.988 105 T CB 1.878 70.928 68.868 0.305 0.000 1.043 105 T HN 1.019 nan 8.240 nan 0.000 0.461 106 A N 2.279 125.424 122.820 0.542 0.000 2.549 106 A HA 0.795 5.115 4.320 0.001 0.000 0.297 106 A C -2.160 175.751 177.584 0.546 0.000 1.061 106 A CA -0.721 51.594 52.037 0.464 0.000 0.690 106 A CB 1.512 20.710 19.000 0.331 0.000 1.287 106 A HN 0.814 nan 8.150 nan 0.000 0.402 107 Y N 0.411 120.898 120.300 0.312 0.000 2.425 107 Y HA 0.594 5.146 4.550 0.002 0.000 0.344 107 Y C -0.796 175.233 175.900 0.215 0.000 0.969 107 Y CA -0.860 57.401 58.100 0.268 0.000 1.052 107 Y CB 2.025 40.606 38.460 0.202 0.000 1.215 107 Y HN 0.989 nan 8.280 nan 0.000 0.451 108 C N 6.952 126.142 119.300 -0.184 0.000 2.442 108 C HA 0.419 4.879 4.460 0.001 0.000 0.335 108 C C -0.974 173.907 174.990 -0.182 0.000 1.134 108 C CA -0.614 58.396 59.018 -0.013 0.000 1.344 108 C CB 0.053 27.866 27.740 0.122 0.000 1.956 108 C HN 0.900 nan 8.230 nan 0.000 0.438 109 Q N 4.009 123.836 119.800 0.045 0.000 2.313 109 Q HA 0.704 5.044 4.340 0.001 0.000 0.266 109 Q C -1.192 174.824 176.000 0.027 0.000 0.989 109 Q CA 0.816 56.657 55.803 0.063 0.000 0.890 109 Q CB 0.483 29.337 28.738 0.193 0.000 1.200 109 Q HN 0.786 nan 8.270 nan 0.000 0.396 110 L N 5.736 126.953 121.223 -0.010 0.000 2.359 110 L HA 0.527 4.867 4.340 0.001 0.000 0.256 110 L C -1.635 175.229 176.870 -0.009 0.000 1.026 110 L CA -1.917 52.915 54.840 -0.014 0.000 0.828 110 L CB 2.294 44.330 42.059 -0.038 0.000 1.406 110 L HN 0.598 nan 8.230 nan 0.000 0.413 111 P HA -0.107 nan 4.420 nan 0.000 0.216 111 P C 0.324 177.623 177.300 -0.002 0.000 1.153 111 P CA 1.248 64.346 63.100 -0.004 0.000 0.844 111 P CB -0.051 31.642 31.700 -0.013 0.000 0.787 112 N N -0.045 118.647 118.700 -0.014 0.000 2.346 112 N HA 0.210 4.951 4.740 0.001 0.000 0.225 112 N C 0.127 175.633 175.510 -0.007 0.000 1.144 112 N CA 0.210 53.256 53.050 -0.006 0.000 0.837 112 N CB 0.084 38.565 38.487 -0.010 0.000 1.069 112 N HN 0.107 nan 8.380 nan 0.000 0.487 113 G N -0.293 108.499 108.800 -0.013 0.000 2.841 113 G HA2 0.215 4.176 3.960 0.001 0.000 0.684 113 G HA3 0.215 4.176 3.960 0.001 0.000 0.684 113 G C -0.592 174.275 174.900 -0.055 0.000 1.273 113 G CA -0.539 44.550 45.100 -0.020 0.000 0.811 113 G HN 0.476 nan 8.290 nan 0.000 0.631 114 A N 1.522 124.298 122.820 -0.073 0.000 2.466 114 A HA 0.706 5.027 4.320 0.001 0.000 0.238 114 A C 0.552 178.036 177.584 -0.166 0.000 1.074 114 A CA 0.325 52.251 52.037 -0.185 0.000 0.774 114 A CB 0.328 19.146 19.000 -0.303 0.000 1.015 114 A HN 1.405 nan 8.150 nan 0.000 0.498 115 L N 1.126 122.107 121.223 -0.403 0.000 2.365 115 L HA 0.599 4.940 4.340 0.001 0.000 0.273 115 L C -0.049 176.532 176.870 -0.483 0.000 1.000 115 L CA -0.320 54.182 54.840 -0.564 0.000 0.819 115 L CB 1.905 43.287 42.059 -1.128 0.000 1.284 115 L HN 0.909 nan 8.230 nan 0.000 0.418 116 Q N 1.410 121.128 119.800 -0.137 0.000 2.345 116 Q HA 0.780 5.120 4.340 0.001 0.000 0.275 116 Q C -1.276 174.917 176.000 0.323 0.000 1.063 116 Q CA -0.596 55.374 55.803 0.278 0.000 0.819 116 Q CB 3.120 32.190 28.738 0.555 0.000 1.356 116 Q HN 0.814 nan 8.270 nan 0.000 0.418 117 G N 1.604 110.612 108.800 0.346 0.000 2.523 117 G HA2 0.468 4.428 3.960 0.001 0.000 0.291 117 G HA3 0.468 4.428 3.960 0.001 0.000 0.291 117 G C -2.117 172.539 174.900 -0.407 0.000 1.450 117 G CA -0.490 44.515 45.100 -0.158 0.000 0.790 117 G HN 0.684 nan 8.290 nan 0.000 0.496 118 Q N -0.560 118.730 119.800 -0.849 0.000 2.534 118 Q HA 0.579 4.920 4.340 0.001 0.000 0.290 118 Q C -1.771 173.726 176.000 -0.838 0.000 0.991 118 Q CA -1.088 54.269 55.803 -0.744 0.000 0.783 118 Q CB 1.696 30.334 28.738 -0.167 0.000 1.470 118 Q HN 0.361 nan 8.270 nan 0.000 0.406 119 N N 1.253 119.706 118.700 -0.412 0.000 2.430 119 N HA 0.316 5.057 4.740 0.001 0.000 0.292 119 N C -1.761 173.642 175.510 -0.178 0.000 1.051 119 N CA -0.319 52.580 53.050 -0.253 0.000 0.917 119 N CB 1.246 39.729 38.487 -0.006 0.000 1.164 119 N HN 0.609 nan 8.380 nan 0.000 0.484 120 W N 3.302 124.253 121.300 -0.582 0.000 2.349 120 W HA 0.296 4.956 4.660 0.000 0.000 0.309 120 W C -1.483 174.915 176.519 -0.202 0.000 1.083 120 W CA -0.459 56.614 57.345 -0.454 0.000 1.224 120 W CB 0.879 29.810 29.460 -0.881 0.000 1.256 120 W HN 0.394 nan 8.180 nan 0.000 0.461 121 D N 6.646 126.674 120.400 -0.619 0.000 2.308 121 D HA 0.481 5.122 4.640 0.001 0.000 0.242 121 D C -0.955 175.025 176.300 -0.534 0.000 1.059 121 D CA 0.028 53.761 54.000 -0.446 0.000 0.830 121 D CB 2.027 42.674 40.800 -0.254 0.000 1.161 121 D HN 0.241 nan 8.370 nan 0.000 0.494 122 F N 0.585 120.189 119.950 -0.576 0.000 3.169 122 F HA 0.400 4.927 4.527 0.001 0.000 0.325 122 F C -1.271 174.323 175.800 -0.343 0.000 1.175 122 F CA -1.411 56.287 58.000 -0.504 0.000 0.887 122 F CB 0.684 39.451 39.000 -0.388 0.000 1.457 122 F HN 0.067 nan 8.300 nan 0.000 0.496 123 F N 1.947 121.531 119.950 -0.611 0.000 2.578 123 F HA 0.151 4.678 4.527 0.001 0.000 0.376 123 F C 1.592 177.258 175.800 -0.224 0.000 1.085 123 F CA 0.543 58.307 58.000 -0.394 0.000 1.260 123 F CB 0.302 39.080 39.000 -0.369 0.000 1.095 123 F HN 0.301 nan 8.300 nan 0.000 0.573 124 S N 2.152 117.815 115.700 -0.061 0.000 2.419 124 S HA -0.224 4.246 4.470 0.001 0.000 0.235 124 S C 2.289 176.850 174.600 -0.066 0.000 1.019 124 S CA 1.011 59.167 58.200 -0.072 0.000 0.982 124 S CB -0.335 62.773 63.200 -0.153 0.000 0.789 124 S HN 0.788 nan 8.310 nan 0.000 0.490 125 A N 1.651 124.410 122.820 -0.103 0.000 1.986 125 A HA -0.179 4.142 4.320 0.001 0.000 0.220 125 A C 2.380 179.834 177.584 -0.216 0.000 1.171 125 A CA 2.120 54.073 52.037 -0.140 0.000 0.640 125 A CB -1.279 17.664 19.000 -0.095 0.000 0.811 125 A HN 0.657 nan 8.150 nan 0.000 0.451 126 T N -2.737 111.655 114.554 -0.271 0.000 3.085 126 T HA 0.005 4.355 4.350 0.001 0.000 0.263 126 T C 1.686 176.406 174.700 0.032 0.000 1.127 126 T CA 1.271 63.282 62.100 -0.149 0.000 1.103 126 T CB -0.139 68.733 68.868 0.005 0.000 0.921 126 T HN 0.550 nan 8.240 nan 0.000 0.510 127 K N 1.945 122.380 120.400 0.059 0.000 2.057 127 K HA -0.168 4.152 4.320 0.001 0.000 0.207 127 K C 2.360 178.990 176.600 0.050 0.000 1.049 127 K CA 1.722 58.068 56.287 0.098 0.000 0.931 127 K CB -0.183 32.375 32.500 0.097 0.000 0.714 127 K HN 0.730 nan 8.250 nan 0.000 0.440 128 E N -0.416 119.795 120.200 0.019 0.000 2.409 128 E HA -0.146 4.204 4.350 0.001 0.000 0.198 128 E C 0.673 177.273 176.600 -0.000 0.000 1.024 128 E CA 0.884 57.289 56.400 0.008 0.000 0.861 128 E CB -0.035 29.667 29.700 0.004 0.000 0.788 128 E HN 0.268 nan 8.360 nan 0.000 0.521 129 N N 0.552 119.252 118.700 0.000 0.000 2.236 129 N HA 0.152 4.893 4.740 0.001 0.000 0.196 129 N C -0.164 175.337 175.510 -0.015 0.000 1.114 129 N CA 0.088 53.137 53.050 -0.003 0.000 0.859 129 N CB 0.442 38.932 38.487 0.005 0.000 0.982 129 N HN 0.195 nan 8.380 nan 0.000 0.493 130 L N 2.299 123.512 121.223 -0.017 0.000 2.410 130 L HA 0.306 4.646 4.340 0.001 0.000 0.273 130 L C 0.609 177.413 176.870 -0.111 0.000 1.144 130 L CA -0.133 54.664 54.840 -0.071 0.000 0.863 130 L CB 0.250 42.270 42.059 -0.065 0.000 1.140 130 L HN 0.071 nan 8.230 nan 0.000 0.463 131 I N 1.583 122.052 120.570 -0.169 0.000 3.206 131 I HA 0.729 4.900 4.170 0.001 0.000 0.313 131 I C -0.778 175.163 176.117 -0.293 0.000 1.103 131 I CA -1.175 60.005 61.300 -0.199 0.000 0.985 131 I CB 2.292 40.177 38.000 -0.191 0.000 1.240 131 I HN 0.614 nan 8.210 nan 0.000 0.464 132 R N 2.583 122.911 120.500 -0.287 0.000 2.750 132 R HA 0.786 5.127 4.340 0.001 0.000 0.281 132 R C -2.077 174.034 176.300 -0.315 0.000 0.972 132 R CA -0.926 54.961 56.100 -0.354 0.000 0.912 132 R CB 1.977 32.109 30.300 -0.279 0.000 1.187 132 R HN 0.746 nan 8.270 nan 0.000 0.464 133 L N 1.626 122.555 121.223 -0.490 0.000 2.346 133 L HA 0.476 4.816 4.340 0.001 0.000 0.276 133 L C -0.443 176.375 176.870 -0.086 0.000 1.006 133 L CA -0.959 53.675 54.840 -0.343 0.000 0.817 133 L CB 2.553 44.268 42.059 -0.572 0.000 1.272 133 L HN 0.713 nan 8.230 nan 0.000 0.421 134 T N 3.867 118.464 114.554 0.071 0.000 2.758 134 T HA 0.593 4.943 4.350 0.001 0.000 0.285 134 T C -0.159 174.612 174.700 0.119 0.000 0.981 134 T CA -0.191 62.000 62.100 0.152 0.000 0.965 134 T CB 0.775 69.775 68.868 0.220 0.000 0.927 134 T HN 0.274 nan 8.240 nan 0.000 0.448 135 I N 3.779 124.457 120.570 0.179 0.000 2.382 135 I HA 0.407 4.578 4.170 0.001 0.000 0.286 135 I C 0.274 176.472 176.117 0.135 0.000 1.002 135 I CA -0.805 60.588 61.300 0.155 0.000 1.135 135 I CB 1.459 39.581 38.000 0.204 0.000 1.288 135 I HN 0.315 nan 8.210 nan 0.000 0.448 136 R N 5.915 126.475 120.500 0.101 0.000 2.255 136 R HA 0.516 4.856 4.340 0.001 0.000 0.326 136 R C -0.881 175.462 176.300 0.070 0.000 0.986 136 R CA -0.547 55.601 56.100 0.080 0.000 0.847 136 R CB 1.406 31.745 30.300 0.066 0.000 1.111 136 R HN 0.559 nan 8.270 nan 0.000 0.452 137 Q N 1.429 121.265 119.800 0.061 0.000 2.292 137 Q HA 0.379 4.720 4.340 0.001 0.000 0.270 137 Q C -0.923 175.098 176.000 0.035 0.000 1.024 137 Q CA -0.753 55.082 55.803 0.054 0.000 0.768 137 Q CB 2.506 31.282 28.738 0.064 0.000 1.250 137 Q HN 0.707 nan 8.270 nan 0.000 0.447 138 A N 1.535 124.374 122.820 0.030 0.000 2.561 138 A HA 0.388 4.709 4.320 0.001 0.000 0.251 138 A C 1.298 178.889 177.584 0.013 0.000 1.062 138 A CA 1.185 53.234 52.037 0.019 0.000 0.761 138 A CB -0.693 18.318 19.000 0.018 0.000 0.986 138 A HN 1.132 nan 8.150 nan 0.000 0.510 139 G N 1.215 110.018 108.800 0.005 0.000 2.176 139 G HA2 -0.199 3.762 3.960 0.001 0.000 0.253 139 G HA3 -0.199 3.762 3.960 0.001 0.000 0.253 139 G C -0.002 174.896 174.900 -0.003 0.000 0.979 139 G CA 0.487 45.586 45.100 -0.001 0.000 0.641 139 G HN 0.852 nan 8.290 nan 0.000 0.530 140 L N 0.420 121.643 121.223 -0.000 0.000 2.319 140 L HA 0.549 4.889 4.340 0.001 0.000 0.267 140 L C -2.154 174.703 176.870 -0.023 0.000 1.011 140 L CA -2.674 52.164 54.840 -0.004 0.000 0.818 140 L CB 2.076 44.145 42.059 0.017 0.000 1.316 140 L HN -0.192 nan 8.230 nan 0.000 0.432 141 P HA 0.012 nan 4.420 nan 0.000 0.266 141 P C -0.682 176.577 177.300 -0.069 0.000 1.195 141 P CA -0.004 63.035 63.100 -0.101 0.000 0.768 141 P CB 0.334 31.957 31.700 -0.129 0.000 0.838 142 T N 3.725 118.218 114.554 -0.101 0.000 2.901 142 T HA 0.310 4.661 4.350 0.001 0.000 0.301 142 T C 0.522 175.278 174.700 0.094 0.000 1.012 142 T CA 0.190 62.306 62.100 0.027 0.000 1.135 142 T CB -0.227 68.701 68.868 0.099 0.000 0.936 142 T HN 0.171 nan 8.240 nan 0.000 0.539 143 I N 3.220 123.925 120.570 0.225 0.000 2.441 143 I HA 0.430 4.600 4.170 0.001 0.000 0.295 143 I C 0.167 176.540 176.117 0.427 0.000 0.994 143 I CA -0.780 60.703 61.300 0.304 0.000 1.144 143 I CB 1.604 39.734 38.000 0.217 0.000 1.314 143 I HN 0.326 nan 8.210 nan 0.000 0.445 144 K N 6.807 127.496 120.400 0.481 0.000 2.450 144 K HA 0.591 4.911 4.320 0.001 0.000 0.257 144 K C -1.328 175.557 176.600 0.474 0.000 0.953 144 K CA -0.532 55.968 56.287 0.355 0.000 0.844 144 K CB 1.817 34.397 32.500 0.133 0.000 1.103 144 K HN 0.496 nan 8.250 nan 0.000 0.429 145 F N 0.862 120.865 119.950 0.088 0.000 2.613 145 F HA 0.579 5.107 4.527 0.001 0.000 0.310 145 F C -1.233 174.517 175.800 -0.082 0.000 1.085 145 F CA -1.505 56.514 58.000 0.033 0.000 0.945 145 F CB 0.798 39.816 39.000 0.029 0.000 1.298 145 F HN 0.089 nan 8.300 nan 0.000 0.455 146 I N 2.237 122.730 120.570 -0.127 0.000 2.365 146 I HA 0.563 4.733 4.170 0.001 0.000 0.291 146 I C 0.193 176.134 176.117 -0.294 0.000 1.004 146 I CA -0.091 60.980 61.300 -0.383 0.000 1.311 146 I CB 0.821 38.390 38.000 -0.719 0.000 1.401 146 I HN 0.893 nan 8.210 nan 0.000 0.491 147 T N 4.744 119.091 114.554 -0.345 0.000 2.816 147 T HA 0.350 4.701 4.350 0.001 0.000 0.299 147 T C -0.803 173.801 174.700 -0.160 0.000 1.230 147 T CA -0.622 61.367 62.100 -0.185 0.000 1.007 147 T CB 1.459 70.290 68.868 -0.063 0.000 1.289 147 T HN 0.580 nan 8.240 nan 0.000 0.508 148 E N 1.416 121.569 120.200 -0.079 0.000 2.338 148 E HA 0.517 4.868 4.350 0.001 0.000 0.272 148 E C 0.047 176.648 176.600 0.002 0.000 1.029 148 E CA -0.535 55.850 56.400 -0.025 0.000 0.872 148 E CB 0.975 30.686 29.700 0.019 0.000 1.015 148 E HN 0.740 nan 8.360 nan 0.000 0.417 149 A N 2.507 125.338 122.820 0.018 0.000 2.567 149 A HA 0.329 4.650 4.320 0.001 0.000 0.240 149 A C 1.297 178.945 177.584 0.106 0.000 1.053 149 A CA 0.864 52.963 52.037 0.104 0.000 0.755 149 A CB -0.444 18.591 19.000 0.059 0.000 0.978 149 A HN 0.870 nan 8.150 nan 0.000 0.507 150 G N 1.447 110.354 108.800 0.179 0.000 2.238 150 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 150 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 150 G C 0.094 174.963 174.900 -0.052 0.000 0.996 150 G CA 0.086 45.111 45.100 -0.125 0.000 0.632 150 G HN 0.837 nan 8.290 nan 0.000 0.503 151 I N 2.012 122.641 120.570 0.097 0.000 2.392 151 I HA 0.441 4.612 4.170 0.001 0.000 0.295 151 I C 1.732 177.972 176.117 0.205 0.000 0.985 151 I CA -0.848 60.482 61.300 0.049 0.000 1.221 151 I CB 1.526 39.482 38.000 -0.073 0.000 1.366 151 I HN 0.235 nan 8.210 nan 0.000 0.467 152 I N 1.670 122.307 120.570 0.112 0.000 3.793 152 I HA 0.435 4.606 4.170 0.001 0.000 0.315 152 I C 0.631 176.722 176.117 -0.043 0.000 1.275 152 I CA 0.075 61.458 61.300 0.138 0.000 1.214 152 I CB 0.090 38.085 38.000 -0.008 0.000 1.018 152 I HN 0.521 nan 8.210 nan 0.000 0.439 153 G N 0.762 109.513 108.800 -0.081 0.000 2.760 153 G HA2 0.548 4.508 3.960 0.001 0.000 0.296 153 G HA3 0.548 4.508 3.960 0.001 0.000 0.296 153 G C -1.191 173.628 174.900 -0.135 0.000 1.427 153 G CA -0.434 44.435 45.100 -0.386 0.000 1.109 153 G HN 0.094 nan 8.290 nan 0.000 0.553 154 K N 0.546 120.823 120.400 -0.206 0.000 1.731 154 K HA 0.631 4.952 4.320 0.001 0.000 0.306 154 K C -1.145 175.424 176.600 -0.052 0.000 0.908 154 K CA -0.163 56.082 56.287 -0.070 0.000 0.436 154 K CB 0.541 33.093 32.500 0.086 0.000 3.321 154 K HN 0.488 nan 8.250 nan 0.000 1.185 155 V N 1.399 121.365 119.914 0.086 0.000 2.384 155 V HA 0.835 4.956 4.120 0.001 0.000 0.287 155 V C 0.222 176.477 176.094 0.268 0.000 1.020 155 V CA 0.303 62.698 62.300 0.158 0.000 0.850 155 V CB 0.490 32.442 31.823 0.215 0.000 0.987 155 V HN 0.824 nan 8.190 nan 0.000 0.436 156 G N 4.211 113.195 108.800 0.307 0.000 2.364 156 G HA2 0.631 4.592 3.960 0.001 0.000 0.286 156 G HA3 0.631 4.592 3.960 0.001 0.000 0.286 156 G C -1.606 173.527 174.900 0.389 0.000 1.241 156 G CA -0.200 45.152 45.100 0.421 0.000 0.887 156 G HN 0.828 nan 8.290 nan 0.000 0.484 157 F N -0.078 119.989 119.950 0.195 0.000 2.692 157 F HA 0.886 5.413 4.527 0.001 0.000 0.320 157 F C -0.973 174.998 175.800 0.285 0.000 1.123 157 F CA -2.428 55.631 58.000 0.097 0.000 0.961 157 F CB 0.928 39.921 39.000 -0.012 0.000 1.383 157 F HN 0.802 nan 8.300 nan 0.000 0.483 158 N N -1.289 117.409 118.700 -0.005 0.000 2.577 158 N HA 0.368 5.109 4.740 0.001 0.000 0.285 158 N C 0.032 174.947 175.510 -0.992 0.000 1.309 158 N CA -0.224 52.648 53.050 -0.296 0.000 0.798 158 N CB 1.063 39.454 38.487 -0.159 0.000 1.463 158 N HN 0.638 nan 8.380 nan 0.000 0.518 159 S N -1.916 112.976 115.700 -1.346 0.000 2.507 159 S HA -0.007 4.463 4.470 0.001 0.000 0.235 159 S C 1.423 175.658 174.600 -0.609 0.000 0.988 159 S CA 0.492 57.847 58.200 -1.409 0.000 0.944 159 S CB -0.695 61.933 63.200 -0.954 0.000 0.762 159 S HN 0.782 nan 8.310 nan 0.000 0.526 160 A N 0.790 123.372 122.820 -0.397 0.000 2.251 160 A HA 0.577 4.897 4.320 0.001 0.000 0.209 160 A C 1.765 179.279 177.584 -0.117 0.000 1.187 160 A CA 0.471 52.392 52.037 -0.194 0.000 0.823 160 A CB -0.951 17.975 19.000 -0.124 0.000 0.846 160 A HN 1.428 nan 8.150 nan 0.000 0.486 161 G N -1.661 107.049 108.800 -0.149 0.000 2.157 161 G HA2 -0.193 3.767 3.960 0.001 0.000 0.239 161 G HA3 -0.193 3.767 3.960 0.001 0.000 0.239 161 G C 0.141 175.090 174.900 0.082 0.000 0.982 161 G CA 0.064 45.174 45.100 0.018 0.000 0.650 161 G HN 0.748 nan 8.290 nan 0.000 0.527 162 V N 1.281 121.200 119.914 0.008 0.000 2.455 162 V HA 0.632 4.753 4.120 0.001 0.000 0.273 162 V C 0.765 176.867 176.094 0.013 0.000 1.045 162 V CA 0.333 62.641 62.300 0.013 0.000 0.976 162 V CB 1.114 32.928 31.823 -0.015 0.000 0.993 162 V HN 1.160 nan 8.190 nan 0.000 0.475 163 A N 5.460 128.251 122.820 -0.048 0.000 2.331 163 A HA 0.854 5.174 4.320 0.001 0.000 0.320 163 A C -0.836 176.588 177.584 -0.266 0.000 1.138 163 A CA -0.525 51.296 52.037 -0.360 0.000 0.790 163 A CB 1.624 20.108 19.000 -0.860 0.000 1.206 163 A HN 0.617 nan 8.150 nan 0.000 0.470 164 V N 2.900 122.698 119.914 -0.193 0.000 2.540 164 V HA 0.425 4.546 4.120 0.001 0.000 0.302 164 V C -0.386 175.775 176.094 0.111 0.000 1.035 164 V CA -0.653 61.619 62.300 -0.046 0.000 0.873 164 V CB 1.813 33.604 31.823 -0.054 0.000 0.992 164 V HN 1.025 nan 8.190 nan 0.000 0.428 165 N N 2.126 120.890 118.700 0.106 0.000 2.312 165 N HA 0.697 5.438 4.740 0.001 0.000 0.296 165 N C -1.761 173.846 175.510 0.163 0.000 1.193 165 N CA -0.656 52.504 53.050 0.184 0.000 0.773 165 N CB 2.454 41.083 38.487 0.236 0.000 1.435 165 N HN 0.750 nan 8.380 nan 0.000 0.484 166 Y N 0.793 121.140 120.300 0.078 0.000 2.421 166 Y HA 0.538 5.088 4.550 0.001 0.000 0.339 166 Y C -1.770 174.276 175.900 0.244 0.000 0.996 166 Y CA -0.729 57.415 58.100 0.075 0.000 1.046 166 Y CB 1.161 39.588 38.460 -0.054 0.000 1.226 166 Y HN 0.553 nan 8.280 nan 0.000 0.445 167 N N 3.636 122.107 118.700 -0.381 0.000 2.258 167 N HA 0.662 5.403 4.740 0.001 0.000 0.299 167 N C -1.162 173.987 175.510 -0.602 0.000 1.047 167 N CA -0.588 52.313 53.050 -0.249 0.000 0.814 167 N CB 2.082 40.554 38.487 -0.025 0.000 1.413 167 N HN 0.783 nan 8.380 nan 0.000 0.478 168 A N 1.335 123.953 122.820 -0.338 0.000 2.498 168 A HA 0.460 4.781 4.320 0.001 0.000 0.239 168 A C -0.468 176.820 177.584 -0.493 0.000 1.068 168 A CA 0.356 52.195 52.037 -0.330 0.000 0.766 168 A CB -0.165 18.780 19.000 -0.092 0.000 1.003 168 A HN 0.640 nan 8.150 nan 0.000 0.497 169 L N 1.729 122.556 121.223 -0.659 0.000 2.466 169 L HA 0.497 4.837 4.340 0.001 0.000 0.258 169 L C -0.768 175.678 176.870 -0.707 0.000 0.973 169 L CA -0.249 54.199 54.840 -0.654 0.000 0.826 169 L CB 1.997 43.806 42.059 -0.416 0.000 1.372 169 L HN 0.742 nan 8.230 nan 0.000 0.409 170 H N 5.360 124.350 119.070 -0.134 0.000 2.500 170 H HA 0.373 4.929 4.556 0.001 0.000 0.243 170 H C -0.728 174.506 175.328 -0.157 0.000 1.318 170 H CA -0.276 55.687 56.048 -0.143 0.000 1.077 170 H CB 0.283 30.001 29.762 -0.073 0.000 1.748 170 H HN 0.318 nan 8.280 nan 0.000 0.556 171 L N 1.330 122.473 121.223 -0.133 0.000 2.371 171 L HA 0.147 4.487 4.340 0.001 0.000 0.272 171 L C 0.985 177.785 176.870 -0.116 0.000 1.124 171 L CA -0.184 54.585 54.840 -0.118 0.000 0.816 171 L CB 1.297 43.255 42.059 -0.169 0.000 1.129 171 L HN 0.291 nan 8.230 nan 0.000 0.448 172 Q N 2.022 121.805 119.800 -0.029 0.000 2.327 172 Q HA 0.504 4.845 4.340 0.001 0.000 0.254 172 Q C -0.274 175.809 176.000 0.138 0.000 0.952 172 Q CA 0.248 56.089 55.803 0.064 0.000 0.884 172 Q CB 1.160 29.972 28.738 0.124 0.000 1.224 172 Q HN 0.806 nan 8.270 nan 0.000 0.422 173 G N 1.861 110.851 108.800 0.317 0.000 2.453 173 G HA2 0.204 4.164 3.960 0.001 0.000 0.665 173 G HA3 0.204 4.164 3.960 0.001 0.000 0.665 173 G C -2.326 172.816 174.900 0.403 0.000 1.411 173 G CA -0.721 44.561 45.100 0.303 0.000 0.889 173 G HN 0.664 nan 8.290 nan 0.000 0.651 174 L N 0.971 122.374 121.223 0.300 0.000 2.464 174 L HA 0.892 5.232 4.340 0.001 0.000 0.266 174 L C -0.073 176.903 176.870 0.178 0.000 0.965 174 L CA -0.776 54.225 54.840 0.269 0.000 0.833 174 L CB 1.999 44.193 42.059 0.225 0.000 1.296 174 L HN 0.760 nan 8.230 nan 0.000 0.405 175 R N 5.689 126.293 120.500 0.174 0.000 2.407 175 R HA 0.446 4.787 4.340 0.001 0.000 0.298 175 R C -2.131 174.256 176.300 0.145 0.000 1.166 175 R CA -1.549 54.634 56.100 0.138 0.000 1.006 175 R CB 1.564 31.938 30.300 0.125 0.000 1.145 175 R HN 0.398 nan 8.270 nan 0.000 0.538 176 P HA -0.145 nan 4.420 nan 0.000 0.218 176 P C 0.901 178.284 177.300 0.138 0.000 1.146 176 P CA 1.448 64.629 63.100 0.134 0.000 0.813 176 P CB 0.308 32.071 31.700 0.106 0.000 0.778 177 T N -4.993 109.632 114.554 0.118 0.000 3.107 177 T HA 0.260 4.610 4.350 0.001 0.000 0.249 177 T C 1.108 175.908 174.700 0.167 0.000 1.096 177 T CA -0.019 62.146 62.100 0.109 0.000 1.012 177 T CB -0.642 68.255 68.868 0.047 0.000 0.977 177 T HN 0.002 nan 8.240 nan 0.000 0.527 178 G N 0.902 109.815 108.800 0.189 0.000 2.621 178 G HA2 0.447 4.407 3.960 0.001 0.000 0.271 178 G HA3 0.447 4.407 3.960 0.001 0.000 0.271 178 G C -0.529 174.567 174.900 0.327 0.000 1.236 178 G CA -0.562 44.666 45.100 0.214 0.000 0.958 178 G HN 0.336 nan 8.290 nan 0.000 0.512 179 V N 1.751 121.811 119.914 0.243 0.000 2.455 179 V HA 0.323 4.443 4.120 0.001 0.000 0.273 179 V C -1.817 174.238 176.094 -0.066 0.000 1.045 179 V CA -1.614 60.722 62.300 0.060 0.000 0.976 179 V CB 1.263 33.070 31.823 -0.026 0.000 0.993 179 V HN 0.504 nan 8.190 nan 0.000 0.475 180 P HA 0.191 nan 4.420 nan 0.000 0.271 180 P C 0.706 177.968 177.300 -0.064 0.000 1.218 180 P CA 0.108 63.189 63.100 -0.033 0.000 0.780 180 P CB 0.799 32.477 31.700 -0.036 0.000 0.901 181 S N 0.968 116.710 115.700 0.071 0.000 2.370 181 S HA -0.212 4.258 4.470 0.001 0.000 0.226 181 S C 1.394 175.886 174.600 -0.179 0.000 1.033 181 S CA 1.607 59.839 58.200 0.053 0.000 1.011 181 S CB -1.003 62.335 63.200 0.231 0.000 0.852 181 S HN 0.626 nan 8.310 nan 0.000 0.457 182 H N 0.450 119.428 119.070 -0.153 0.000 2.495 182 H HA 0.152 4.709 4.556 0.001 0.000 0.287 182 H C 1.855 176.986 175.328 -0.328 0.000 1.033 182 H CA 0.816 56.715 56.048 -0.250 0.000 1.307 182 H CB -0.027 29.602 29.762 -0.222 0.000 1.401 182 H HN 0.270 nan 8.280 nan 0.000 0.555 183 I N 0.321 120.725 120.570 -0.277 0.000 2.286 183 I HA -0.133 4.037 4.170 0.001 0.000 0.245 183 I C 2.489 178.343 176.117 -0.438 0.000 1.104 183 I CA 1.099 62.097 61.300 -0.503 0.000 1.397 183 I CB -1.191 36.387 38.000 -0.703 0.000 1.072 183 I HN 0.268 nan 8.210 nan 0.000 0.417 184 A N 1.123 123.745 122.820 -0.329 0.000 1.933 184 A HA -0.155 4.166 4.320 0.001 0.000 0.218 184 A C 2.394 179.851 177.584 -0.211 0.000 1.175 184 A CA 1.236 53.124 52.037 -0.249 0.000 0.628 184 A CB -0.783 18.070 19.000 -0.243 0.000 0.814 184 A HN 0.381 nan 8.150 nan 0.000 0.444 185 L N -1.219 119.864 121.223 -0.234 0.000 2.046 185 L HA -0.191 4.149 4.340 0.001 0.000 0.208 185 L C 2.757 179.455 176.870 -0.287 0.000 1.077 185 L CA 1.733 56.431 54.840 -0.235 0.000 0.747 185 L CB -0.417 41.472 42.059 -0.285 0.000 0.896 185 L HN 0.366 nan 8.230 nan 0.000 0.432 186 R N 0.870 121.145 120.500 -0.376 0.000 2.081 186 R HA -0.117 4.223 4.340 0.001 0.000 0.235 186 R C 2.058 178.216 176.300 -0.237 0.000 1.131 186 R CA 1.560 57.405 56.100 -0.425 0.000 0.960 186 R CB -0.629 29.276 30.300 -0.657 0.000 0.856 186 R HN 0.261 nan 8.270 nan 0.000 0.436 187 I N 0.365 120.830 120.570 -0.175 0.000 2.163 187 I HA -0.290 3.880 4.170 0.001 0.000 0.243 187 I C 2.315 178.414 176.117 -0.029 0.000 1.085 187 I CA 1.554 62.846 61.300 -0.013 0.000 1.347 187 I CB -0.482 37.517 38.000 -0.002 0.000 1.044 187 I HN 0.314 nan 8.210 nan 0.000 0.408 188 A N 0.701 123.480 122.820 -0.068 0.000 1.902 188 A HA -0.165 4.155 4.320 0.001 0.000 0.217 188 A C 2.250 179.802 177.584 -0.053 0.000 1.181 188 A CA 1.461 53.474 52.037 -0.041 0.000 0.623 188 A CB -0.892 18.075 19.000 -0.056 0.000 0.818 188 A HN 0.420 nan 8.150 nan 0.000 0.443 189 L N -0.838 120.324 121.223 -0.102 0.000 2.362 189 L HA -0.098 4.243 4.340 0.001 0.000 0.219 189 L C 1.884 178.720 176.870 -0.057 0.000 1.134 189 L CA 0.933 55.715 54.840 -0.098 0.000 0.807 189 L CB -0.254 41.687 42.059 -0.196 0.000 0.927 189 L HN 0.453 nan 8.230 nan 0.000 0.447 190 E N -1.081 119.100 120.200 -0.032 0.000 2.474 190 E HA 0.095 4.446 4.350 0.001 0.000 0.195 190 E C 0.261 176.864 176.600 0.004 0.000 1.039 190 E CA -0.240 56.163 56.400 0.005 0.000 0.881 190 E CB 0.529 30.264 29.700 0.059 0.000 0.970 190 E HN 0.264 nan 8.360 nan 0.000 0.486 191 S N 0.167 115.867 115.700 -0.001 0.000 2.616 191 S HA 0.081 4.552 4.470 0.001 0.000 0.277 191 S C 1.219 175.816 174.600 -0.006 0.000 1.234 191 S CA -0.459 57.746 58.200 0.009 0.000 1.028 191 S CB 1.521 64.739 63.200 0.030 0.000 0.988 191 S HN 0.265 nan 8.310 nan 0.000 0.522 192 T N -1.633 112.920 114.554 -0.002 0.000 3.081 192 T HA 0.199 4.550 4.350 0.001 0.000 0.255 192 T C 0.589 175.290 174.700 0.003 0.000 1.113 192 T CA 0.275 62.367 62.100 -0.014 0.000 1.082 192 T CB -0.253 68.606 68.868 -0.015 0.000 0.939 192 T HN 0.626 nan 8.240 nan 0.000 0.506 193 S N -0.342 115.374 115.700 0.027 0.000 2.596 193 S HA 0.553 5.023 4.470 0.001 0.000 0.270 193 S C -2.865 171.787 174.600 0.087 0.000 1.155 193 S CA -1.276 56.952 58.200 0.048 0.000 0.827 193 S CB 1.653 64.880 63.200 0.046 0.000 1.130 193 S HN -0.162 nan 8.310 nan 0.000 0.467 194 P HA -0.004 nan 4.420 nan 0.000 0.216 194 P C 1.457 178.973 177.300 0.360 0.000 1.150 194 P CA 1.346 64.596 63.100 0.249 0.000 0.837 194 P CB -0.058 31.757 31.700 0.193 0.000 0.786 195 S N -0.580 115.225 115.700 0.174 0.000 2.359 195 S HA -0.244 4.227 4.470 0.001 0.000 0.224 195 S C 2.072 176.739 174.600 0.111 0.000 1.035 195 S CA 1.341 59.593 58.200 0.087 0.000 1.018 195 S CB -0.821 62.395 63.200 0.027 0.000 0.876 195 S HN 0.290 nan 8.310 nan 0.000 0.448 196 Q N 0.622 120.479 119.800 0.095 0.000 2.084 196 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 196 Q C 2.240 178.296 176.000 0.092 0.000 0.978 196 Q CA 1.276 57.123 55.803 0.074 0.000 0.844 196 Q CB -0.324 28.443 28.738 0.048 0.000 0.898 196 Q HN 0.549 nan 8.270 nan 0.000 0.426 197 A N 0.169 123.072 122.820 0.139 0.000 1.883 197 A HA -0.252 4.069 4.320 0.001 0.000 0.217 197 A C 1.897 179.593 177.584 0.187 0.000 1.186 197 A CA 1.607 53.741 52.037 0.161 0.000 0.624 197 A CB -1.240 17.883 19.000 0.204 0.000 0.822 197 A HN 0.677 nan 8.150 nan 0.000 0.444 198 Y N 1.082 121.440 120.300 0.097 0.000 2.053 198 Y HA -0.288 4.262 4.550 0.001 0.000 0.277 198 Y C 2.096 177.926 175.900 -0.116 0.000 1.159 198 Y CA 2.313 60.313 58.100 -0.168 0.000 1.125 198 Y CB -0.349 37.738 38.460 -0.622 0.000 0.969 198 Y HN 0.366 nan 8.280 nan 0.000 0.492 199 D N -0.222 120.198 120.400 0.032 0.000 2.133 199 D HA -0.194 4.446 4.640 0.001 0.000 0.195 199 D C 2.282 178.535 176.300 -0.079 0.000 0.997 199 D CA 1.700 55.685 54.000 -0.025 0.000 0.840 199 D CB -0.263 40.560 40.800 0.039 0.000 0.947 199 D HN 0.420 nan 8.370 nan 0.000 0.452 200 R N -0.258 120.219 120.500 -0.038 0.000 2.119 200 R HA 0.113 4.453 4.340 0.001 0.000 0.222 200 R C 2.529 178.799 176.300 -0.049 0.000 1.088 200 R CA 0.267 56.355 56.100 -0.021 0.000 0.984 200 R CB 0.005 30.316 30.300 0.017 0.000 0.884 200 R HN 0.230 nan 8.270 nan 0.000 0.447 201 I N 0.081 120.588 120.570 -0.105 0.000 2.202 201 I HA -0.254 3.917 4.170 0.001 0.000 0.242 201 I C 2.158 178.154 176.117 -0.202 0.000 1.091 201 I CA 1.129 62.335 61.300 -0.156 0.000 1.368 201 I CB -0.217 37.671 38.000 -0.186 0.000 1.058 201 I HN -0.044 nan 8.210 nan 0.000 0.410 202 V N 0.815 120.544 119.914 -0.309 0.000 2.392 202 V HA -0.329 3.791 4.120 0.001 0.000 0.249 202 V C 2.482 178.492 176.094 -0.140 0.000 1.059 202 V CA 2.134 64.262 62.300 -0.287 0.000 1.051 202 V CB -0.699 30.866 31.823 -0.430 0.000 0.658 202 V HN 0.508 nan 8.190 nan 0.000 0.455 203 E N -0.224 119.918 120.200 -0.097 0.000 2.171 203 E HA -0.296 4.054 4.350 0.001 0.000 0.197 203 E C 2.162 178.764 176.600 0.002 0.000 0.997 203 E CA 1.295 57.674 56.400 -0.035 0.000 0.810 203 E CB -0.005 29.689 29.700 -0.010 0.000 0.738 203 E HN 0.585 nan 8.360 nan 0.000 0.467 204 Q N -0.861 118.954 119.800 0.026 0.000 2.291 204 Q HA -0.067 4.273 4.340 0.001 0.000 0.206 204 Q C 1.592 177.629 176.000 0.062 0.000 0.976 204 Q CA 1.189 57.056 55.803 0.107 0.000 0.875 204 Q CB -0.080 28.765 28.738 0.178 0.000 0.927 204 Q HN 0.505 nan 8.270 nan 0.000 0.450 205 G N -0.256 108.547 108.800 0.006 0.000 2.136 205 G HA2 -0.106 3.854 3.960 0.001 0.000 0.242 205 G HA3 -0.106 3.854 3.960 0.001 0.000 0.242 205 G C 0.379 175.286 174.900 0.011 0.000 0.989 205 G CA 0.525 45.625 45.100 0.001 0.000 0.682 205 G HN 0.851 nan 8.290 nan 0.000 0.522 206 G N -1.181 107.622 108.800 0.004 0.000 2.312 206 G HA2 0.500 4.461 3.960 0.001 0.000 0.322 206 G HA3 0.500 4.461 3.960 0.001 0.000 0.322 206 G C -0.422 174.484 174.900 0.011 0.000 1.645 206 G CA -0.228 44.878 45.100 0.009 0.000 0.919 206 G HN 0.724 nan 8.290 nan 0.000 0.699 207 M N 1.665 121.250 119.600 -0.024 0.000 2.255 207 M HA 0.525 5.005 4.480 0.001 0.000 0.336 207 M C 1.669 178.028 176.300 0.098 0.000 1.135 207 M CA -0.032 55.245 55.300 -0.038 0.000 1.145 207 M CB 0.811 33.327 32.600 -0.141 0.000 1.473 207 M HN 1.128 nan 8.290 nan 0.000 0.462 208 A N 1.463 124.360 122.820 0.128 0.000 1.968 208 A HA 0.385 4.705 4.320 0.001 0.000 0.217 208 A C 1.133 178.854 177.584 0.228 0.000 1.169 208 A CA 1.749 53.895 52.037 0.181 0.000 0.638 208 A CB -0.084 19.025 19.000 0.182 0.000 0.812 208 A HN 0.926 nan 8.150 nan 0.000 0.446 209 A N -2.086 120.895 122.820 0.268 0.000 4.834 209 A HA 0.680 5.000 4.320 0.001 0.000 0.203 209 A C -0.233 177.526 177.584 0.291 0.000 0.816 209 A CA 0.410 52.610 52.037 0.272 0.000 0.730 209 A CB -0.086 19.081 19.000 0.279 0.000 1.852 209 A HN 0.598 nan 8.150 nan 0.000 0.922 210 S N -1.148 114.626 115.700 0.123 0.000 2.500 210 S HA 0.811 5.281 4.470 0.001 0.000 0.301 210 S C -0.452 173.972 174.600 -0.292 0.000 1.092 210 S CA 0.408 58.545 58.200 -0.105 0.000 1.030 210 S CB 1.206 64.292 63.200 -0.190 0.000 1.031 210 S HN 2.267 nan 8.310 nan 0.000 0.483 211 A N 2.904 125.190 122.820 -0.891 0.000 2.511 211 A HA 0.746 5.066 4.320 0.001 0.000 0.293 211 A C -2.085 174.855 177.584 -1.074 0.000 1.098 211 A CA -0.691 50.858 52.037 -0.814 0.000 0.643 211 A CB 0.541 19.339 19.000 -0.336 0.000 1.302 211 A HN 1.066 nan 8.150 nan 0.000 0.446 212 F N 0.316 119.758 119.950 -0.847 0.000 2.507 212 F HA 0.826 5.354 4.527 0.001 0.000 0.325 212 F C -1.108 174.468 175.800 -0.373 0.000 1.116 212 F CA -0.785 56.832 58.000 -0.639 0.000 0.930 212 F CB 1.222 39.753 39.000 -0.781 0.000 1.146 212 F HN 0.454 nan 8.300 nan 0.000 0.447 213 I N 7.259 127.290 120.570 -0.899 0.000 2.465 213 I HA 0.395 4.566 4.170 0.001 0.000 0.291 213 I C -0.788 174.743 176.117 -0.977 0.000 1.014 213 I CA -0.743 60.202 61.300 -0.591 0.000 1.093 213 I CB 2.065 40.011 38.000 -0.090 0.000 1.267 213 I HN 0.655 nan 8.210 nan 0.000 0.431 214 M N 7.122 126.344 119.600 -0.630 0.000 2.268 214 M HA 0.625 5.106 4.480 0.001 0.000 0.344 214 M C -1.761 174.297 176.300 -0.403 0.000 1.106 214 M CA -0.552 54.473 55.300 -0.457 0.000 1.010 214 M CB 1.563 34.141 32.600 -0.037 0.000 1.649 214 M HN 0.328 nan 8.290 nan 0.000 0.443 215 V N 4.077 123.565 119.914 -0.710 0.000 2.531 215 V HA 0.911 5.032 4.120 0.001 0.000 0.301 215 V C 0.092 175.884 176.094 -0.504 0.000 1.034 215 V CA -0.573 61.363 62.300 -0.606 0.000 0.865 215 V CB 1.559 32.938 31.823 -0.740 0.000 0.995 215 V HN 1.014 nan 8.190 nan 0.000 0.424 216 G N 3.308 111.977 108.800 -0.218 0.000 2.690 216 G HA2 0.720 4.681 3.960 0.001 0.000 0.293 216 G HA3 0.720 4.681 3.960 0.001 0.000 0.293 216 G C -1.302 173.559 174.900 -0.065 0.000 1.399 216 G CA -0.629 44.377 45.100 -0.157 0.000 0.890 216 G HN 0.749 nan 8.290 nan 0.000 0.485 217 N N -1.562 117.024 118.700 -0.190 0.000 3.379 217 N HA 0.528 5.268 4.740 0.001 0.000 0.350 217 N C 1.381 176.470 175.510 -0.702 0.000 1.553 217 N CA 0.029 52.898 53.050 -0.301 0.000 0.712 217 N CB 0.274 38.734 38.487 -0.044 0.000 1.880 217 N HN 0.676 nan 8.380 nan 0.000 0.648 218 G N -2.056 106.411 108.800 -0.554 0.000 2.559 218 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 218 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 218 G C 0.370 174.903 174.900 -0.612 0.000 1.126 218 G CA 0.685 45.394 45.100 -0.652 0.000 0.778 218 G HN 0.681 nan 8.290 nan 0.000 0.543 219 H N -0.740 118.319 119.070 -0.018 0.000 3.255 219 H HA 0.192 4.749 4.556 0.001 0.000 0.256 219 H C 0.460 175.793 175.328 0.009 0.000 1.049 219 H CA 0.651 56.708 56.048 0.014 0.000 1.202 219 H CB 1.111 30.876 29.762 0.005 0.000 1.497 219 H HN 0.641 nan 8.280 nan 0.000 0.503 220 E N 0.497 120.724 120.200 0.045 0.000 2.423 220 E HA 0.709 5.059 4.350 0.001 0.000 0.280 220 E C -1.667 174.794 176.600 -0.231 0.000 1.030 220 E CA -1.261 55.114 56.400 -0.042 0.000 0.812 220 E CB 2.425 32.134 29.700 0.014 0.000 1.313 220 E HN 0.051 nan 8.360 nan 0.000 0.456 221 A N 0.992 123.614 122.820 -0.330 0.000 2.604 221 A HA 0.759 5.080 4.320 0.001 0.000 0.295 221 A C -1.693 175.790 177.584 -0.168 0.000 1.067 221 A CA -0.742 51.010 52.037 -0.475 0.000 0.683 221 A CB 1.035 19.308 19.000 -1.210 0.000 1.281 221 A HN 0.810 nan 8.150 nan 0.000 0.407 222 F N -0.438 119.406 119.950 -0.177 0.000 2.613 222 F HA 0.871 5.399 4.527 0.001 0.000 0.310 222 F C 0.082 175.853 175.800 -0.047 0.000 1.085 222 F CA -0.643 57.304 58.000 -0.089 0.000 0.945 222 F CB 1.308 40.254 39.000 -0.090 0.000 1.298 222 F HN 0.890 nan 8.300 nan 0.000 0.455 223 G N 2.040 110.955 108.800 0.191 0.000 2.400 223 G HA2 0.668 4.628 3.960 0.001 0.000 0.333 223 G HA3 0.668 4.628 3.960 0.001 0.000 0.333 223 G C -1.897 173.117 174.900 0.189 0.000 1.143 223 G CA -1.086 44.039 45.100 0.041 0.000 0.914 223 G HN 0.809 nan 8.290 nan 0.000 0.480 224 L N 1.404 122.547 121.223 -0.133 0.000 2.343 224 L HA 0.391 4.732 4.340 0.001 0.000 0.278 224 L C -0.267 176.685 176.870 0.137 0.000 0.996 224 L CA -0.555 54.387 54.840 0.170 0.000 0.831 224 L CB 2.088 44.337 42.059 0.316 0.000 1.232 224 L HN 0.522 nan 8.230 nan 0.000 0.413 225 E N 4.240 124.622 120.200 0.303 0.000 2.174 225 E HA 0.524 4.875 4.350 0.001 0.000 0.282 225 E C -1.295 175.501 176.600 0.327 0.000 0.992 225 E CA -0.443 56.108 56.400 0.251 0.000 0.803 225 E CB 1.575 31.518 29.700 0.405 0.000 1.090 225 E HN 0.338 nan 8.360 nan 0.000 0.396 226 F N -0.012 120.019 119.950 0.135 0.000 2.613 226 F HA 0.691 5.218 4.527 0.001 0.000 0.310 226 F C -0.379 175.444 175.800 0.038 0.000 1.085 226 F CA -1.014 57.049 58.000 0.104 0.000 0.945 226 F CB 1.203 40.239 39.000 0.061 0.000 1.298 226 F HN 0.321 nan 8.300 nan 0.000 0.455 227 S N -0.001 115.885 115.700 0.309 0.000 2.811 227 S HA 0.674 5.145 4.470 0.001 0.000 0.311 227 S C -2.697 172.049 174.600 0.244 0.000 1.152 227 S CA -1.718 56.615 58.200 0.223 0.000 0.864 227 S CB 1.817 65.074 63.200 0.095 0.000 1.226 227 S HN 0.393 nan 8.310 nan 0.000 0.541 228 P HA 0.071 nan 4.420 nan 0.000 0.228 228 P C 0.781 178.155 177.300 0.124 0.000 1.151 228 P CA 1.185 64.376 63.100 0.152 0.000 0.770 228 P CB -0.185 31.605 31.700 0.150 0.000 0.786 229 T N -6.829 107.803 114.554 0.131 0.000 3.145 229 T HA 0.339 4.689 4.350 0.001 0.000 0.281 229 T C 0.226 175.007 174.700 0.135 0.000 1.003 229 T CA -0.339 61.829 62.100 0.114 0.000 0.901 229 T CB -0.175 68.754 68.868 0.102 0.000 1.112 229 T HN -0.102 nan 8.240 nan 0.000 0.535 230 S N 0.664 116.469 115.700 0.174 0.000 2.592 230 S HA 0.650 5.120 4.470 0.001 0.000 0.275 230 S C -1.696 173.062 174.600 0.263 0.000 1.169 230 S CA -0.772 57.566 58.200 0.230 0.000 0.958 230 S CB 0.734 64.147 63.200 0.355 0.000 1.095 230 S HN 0.416 nan 8.310 nan 0.000 0.471 231 I N 5.390 126.080 120.570 0.199 0.000 2.466 231 I HA 0.486 4.657 4.170 0.001 0.000 0.279 231 I C -0.203 176.010 176.117 0.160 0.000 1.033 231 I CA -0.652 60.770 61.300 0.203 0.000 1.123 231 I CB 1.188 39.241 38.000 0.089 0.000 1.237 231 I HN 0.322 nan 8.210 nan 0.000 0.460 232 R N 4.670 125.273 120.500 0.172 0.000 2.460 232 R HA 0.476 4.817 4.340 0.001 0.000 0.303 232 R C -0.523 175.863 176.300 0.143 0.000 0.968 232 R CA -0.894 55.240 56.100 0.057 0.000 0.889 232 R CB 2.517 32.687 30.300 -0.216 0.000 1.123 232 R HN 0.467 nan 8.270 nan 0.000 0.455 233 K N 2.188 122.659 120.400 0.118 0.000 2.211 233 K HA 0.116 4.436 4.320 0.001 0.000 0.275 233 K C -0.563 176.121 176.600 0.140 0.000 1.024 233 K CA -0.296 56.082 56.287 0.152 0.000 0.887 233 K CB 1.269 33.796 32.500 0.044 0.000 1.084 233 K HN 0.452 nan 8.250 nan 0.000 0.463 234 Q N 3.578 123.512 119.800 0.222 0.000 2.256 234 Q HA 0.337 4.678 4.340 0.001 0.000 0.254 234 Q C -0.761 175.345 176.000 0.175 0.000 0.916 234 Q CA -0.833 55.096 55.803 0.210 0.000 0.932 234 Q CB 1.354 30.283 28.738 0.320 0.000 1.207 234 Q HN 0.527 nan 8.270 nan 0.000 0.426 235 V N 1.194 121.178 119.914 0.117 0.000 3.103 235 V HA 0.546 4.667 4.120 0.001 0.000 0.318 235 V C -0.152 175.991 176.094 0.082 0.000 1.114 235 V CA -1.234 61.114 62.300 0.081 0.000 1.020 235 V CB 1.262 33.109 31.823 0.040 0.000 1.085 235 V HN 0.800 nan 8.190 nan 0.000 0.446 236 L N 2.691 123.951 121.223 0.061 0.000 2.525 236 L HA 0.196 4.536 4.340 0.001 0.000 0.278 236 L C 0.630 177.550 176.870 0.083 0.000 1.218 236 L CA 0.030 54.921 54.840 0.085 0.000 0.878 236 L CB -0.091 42.019 42.059 0.086 0.000 1.127 236 L HN 1.021 nan 8.230 nan 0.000 0.492 237 D N 2.320 122.777 120.400 0.095 0.000 2.440 237 D HA 0.173 4.814 4.640 0.001 0.000 0.269 237 D C 0.973 177.316 176.300 0.071 0.000 1.249 237 D CA -0.022 54.025 54.000 0.079 0.000 1.055 237 D CB 0.550 41.399 40.800 0.082 0.000 1.104 237 D HN 0.475 nan 8.370 nan 0.000 0.561 238 A N -0.681 122.175 122.820 0.060 0.000 2.070 238 A HA -0.160 4.160 4.320 0.001 0.000 0.220 238 A C 1.486 179.103 177.584 0.055 0.000 1.159 238 A CA 0.983 53.051 52.037 0.051 0.000 0.656 238 A CB -0.713 18.312 19.000 0.042 0.000 0.800 238 A HN 0.505 nan 8.150 nan 0.000 0.453 239 N N -0.693 118.046 118.700 0.065 0.000 2.270 239 N HA 0.168 4.909 4.740 0.001 0.000 0.198 239 N C 0.989 176.555 175.510 0.093 0.000 1.117 239 N CA 0.882 53.974 53.050 0.070 0.000 0.845 239 N CB 0.382 38.909 38.487 0.067 0.000 0.980 239 N HN 0.572 nan 8.380 nan 0.000 0.486 240 G N 1.139 110.003 108.800 0.105 0.000 2.176 240 G HA2 -0.309 3.652 3.960 0.001 0.000 0.252 240 G HA3 -0.309 3.652 3.960 0.001 0.000 0.252 240 G C 0.037 175.059 174.900 0.204 0.000 1.024 240 G CA -0.012 45.174 45.100 0.144 0.000 0.755 240 G HN 0.319 nan 8.290 nan 0.000 0.507 241 R N -1.096 119.512 120.500 0.180 0.000 2.778 241 R HA 0.815 5.155 4.340 0.001 0.000 0.277 241 R C -0.210 176.212 176.300 0.202 0.000 0.977 241 R CA -0.829 55.395 56.100 0.206 0.000 0.950 241 R CB 1.690 32.075 30.300 0.142 0.000 1.165 241 R HN 0.271 nan 8.270 nan 0.000 0.474 242 M N 2.340 122.089 119.600 0.248 0.000 2.267 242 M HA 0.405 4.885 4.480 0.001 0.000 0.289 242 M C -1.810 174.618 176.300 0.213 0.000 1.043 242 M CA -0.768 54.667 55.300 0.224 0.000 0.928 242 M CB 2.095 34.841 32.600 0.243 0.000 1.613 242 M HN 0.325 nan 8.290 nan 0.000 0.450 243 V N 4.043 124.045 119.914 0.147 0.000 2.656 243 V HA 0.623 4.743 4.120 0.001 0.000 0.307 243 V C -0.916 175.244 176.094 0.110 0.000 1.051 243 V CA -0.677 61.671 62.300 0.081 0.000 0.893 243 V CB 1.960 33.687 31.823 -0.159 0.000 0.999 243 V HN 0.788 nan 8.190 nan 0.000 0.426 244 H N 1.892 120.927 119.070 -0.058 0.000 2.894 244 H HA 0.605 5.161 4.556 0.001 0.000 0.367 244 H C -0.295 174.889 175.328 -0.240 0.000 1.144 244 H CA 0.389 56.240 56.048 -0.327 0.000 1.180 244 H CB 2.723 31.870 29.762 -1.026 0.000 1.758 244 H HN 0.857 nan 8.280 nan 0.000 0.541 245 T N 0.554 114.906 114.554 -0.338 0.000 1.744 245 T HA 0.201 4.552 4.350 0.001 0.000 0.186 245 T C 0.342 174.968 174.700 -0.123 0.000 0.723 245 T CA -0.465 61.551 62.100 -0.140 0.000 1.264 245 T CB 0.386 69.205 68.868 -0.081 0.000 3.334 245 T HN 0.533 nan 8.240 nan 0.000 0.421 246 N N 1.309 119.925 118.700 -0.140 0.000 2.351 246 N HA 0.240 4.980 4.740 0.001 0.000 0.254 246 N C -0.622 174.817 175.510 -0.119 0.000 1.241 246 N CA -0.559 52.430 53.050 -0.101 0.000 0.883 246 N CB 0.341 38.829 38.487 0.002 0.000 1.202 246 N HN 0.653 nan 8.380 nan 0.000 0.512 247 H N -2.230 116.572 119.070 -0.447 0.000 2.946 247 H HA 0.410 4.966 4.556 0.001 0.000 0.365 247 H C -0.958 174.105 175.328 -0.442 0.000 1.197 247 H CA -0.938 54.801 56.048 -0.515 0.000 1.131 247 H CB 0.476 29.577 29.762 -1.102 0.000 1.849 247 H HN -0.160 nan 8.280 nan 0.000 0.555 248 C N 2.534 121.688 119.300 -0.243 0.000 2.651 248 C HA 0.115 4.575 4.460 0.001 0.000 0.410 248 C C 2.199 177.051 174.990 -0.230 0.000 1.372 248 C CA -0.286 58.652 59.018 -0.134 0.000 1.707 248 C CB -1.406 26.353 27.740 0.031 0.000 2.501 248 C HN 0.660 nan 8.230 nan 0.000 0.598 249 L N 3.100 124.157 121.223 -0.277 0.000 2.463 249 L HA 0.213 4.554 4.340 0.001 0.000 0.219 249 L C 0.465 177.305 176.870 -0.050 0.000 1.088 249 L CA 0.489 55.166 54.840 -0.271 0.000 0.849 249 L CB -0.340 41.469 42.059 -0.416 0.000 1.012 249 L HN 0.571 nan 8.230 nan 0.000 0.468 250 L N 0.436 121.684 121.223 0.041 0.000 2.360 250 L HA 0.282 4.623 4.340 0.001 0.000 0.271 250 L C 0.243 177.138 176.870 0.041 0.000 1.057 250 L CA -0.650 54.200 54.840 0.017 0.000 0.803 250 L CB 1.091 43.125 42.059 -0.040 0.000 1.207 250 L HN 0.119 nan 8.230 nan 0.000 0.445 251 Q N 1.718 121.512 119.800 -0.010 0.000 2.293 251 Q HA 0.252 4.592 4.340 0.001 0.000 0.263 251 Q C -0.880 175.082 176.000 -0.063 0.000 1.002 251 Q CA -0.204 55.617 55.803 0.030 0.000 0.910 251 Q CB 0.733 29.488 28.738 0.028 0.000 1.185 251 Q HN 0.514 nan 8.270 nan 0.000 0.401 252 H N 1.817 120.921 119.070 0.057 0.000 2.630 252 H HA 0.374 4.931 4.556 0.001 0.000 0.343 252 H C 0.487 175.848 175.328 0.056 0.000 1.232 252 H CA -0.470 55.615 56.048 0.061 0.000 1.294 252 H CB 1.346 31.146 29.762 0.065 0.000 1.746 252 H HN 0.927 nan 8.280 nan 0.000 0.593 253 G N 0.227 109.137 108.800 0.183 0.000 2.720 253 G HA2 -0.093 3.867 3.960 0.001 0.000 0.237 253 G HA3 -0.093 3.867 3.960 0.001 0.000 0.237 253 G C 0.851 175.816 174.900 0.108 0.000 1.239 253 G CA -0.255 44.915 45.100 0.117 0.000 0.847 253 G HN 0.576 nan 8.290 nan 0.000 0.593 254 K N -0.085 120.362 120.400 0.079 0.000 2.097 254 K HA -0.136 4.184 4.320 0.001 0.000 0.206 254 K C 2.147 178.787 176.600 0.067 0.000 1.049 254 K CA 1.456 57.784 56.287 0.068 0.000 0.933 254 K CB -0.026 32.506 32.500 0.053 0.000 0.717 254 K HN 0.467 nan 8.250 nan 0.000 0.442 255 N N 1.063 119.804 118.700 0.069 0.000 2.512 255 N HA -0.082 4.659 4.740 0.001 0.000 0.183 255 N C -0.287 175.265 175.510 0.070 0.000 1.073 255 N CA 0.549 53.639 53.050 0.066 0.000 0.911 255 N CB 0.209 38.735 38.487 0.065 0.000 0.964 255 N HN 0.065 nan 8.380 nan 0.000 0.447 256 E N 0.643 120.890 120.200 0.079 0.000 2.373 256 E HA 0.063 4.413 4.350 0.001 0.000 0.267 256 E C -0.368 176.260 176.600 0.047 0.000 1.032 256 E CA 0.230 56.668 56.400 0.063 0.000 0.889 256 E CB 1.098 30.842 29.700 0.072 0.000 0.984 256 E HN 0.162 nan 8.360 nan 0.000 0.425 257 K N 2.259 122.677 120.400 0.031 0.000 2.541 257 K HA 0.173 4.493 4.320 0.001 0.000 0.250 257 K C -0.976 175.639 176.600 0.025 0.000 0.950 257 K CA -0.394 55.916 56.287 0.038 0.000 0.805 257 K CB 1.373 33.906 32.500 0.054 0.000 1.166 257 K HN 0.390 nan 8.250 nan 0.000 0.430 258 E N 4.877 125.099 120.200 0.037 0.000 2.229 258 E HA 0.198 4.549 4.350 0.001 0.000 0.283 258 E C -1.035 175.609 176.600 0.072 0.000 1.030 258 E CA -0.499 55.932 56.400 0.052 0.000 0.836 258 E CB 0.699 30.452 29.700 0.089 0.000 1.068 258 E HN 0.472 nan 8.360 nan 0.000 0.401 259 L N 5.155 126.422 121.223 0.073 0.000 2.277 259 L HA 0.252 4.592 4.340 0.001 0.000 0.284 259 L C -0.470 176.405 176.870 0.008 0.000 1.028 259 L CA -0.648 54.223 54.840 0.052 0.000 0.835 259 L CB 1.077 43.168 42.059 0.054 0.000 1.215 259 L HN 0.696 nan 8.230 nan 0.000 0.425 260 D N 1.894 122.299 120.400 0.008 0.000 2.697 260 D HA -0.126 4.514 4.640 0.001 0.000 0.235 260 D C -1.996 174.263 176.300 -0.069 0.000 1.167 260 D CA 0.290 54.271 54.000 -0.031 0.000 0.656 260 D CB -0.732 40.034 40.800 -0.057 0.000 1.025 260 D HN 0.344 nan 8.370 nan 0.000 0.419 261 P HA 0.122 nan 4.420 nan 0.000 0.274 261 P C 0.810 178.199 177.300 0.148 0.000 1.231 261 P CA -0.520 62.660 63.100 0.133 0.000 0.790 261 P CB 0.944 32.818 31.700 0.290 0.000 0.951 262 L N 3.889 125.175 121.223 0.104 0.000 2.416 262 L HA 0.055 4.395 4.340 0.001 0.000 0.272 262 L C -1.020 175.942 176.870 0.152 0.000 1.161 262 L CA -1.440 53.438 54.840 0.064 0.000 0.845 262 L CB 0.335 42.407 42.059 0.021 0.000 1.119 262 L HN 0.271 nan 8.230 nan 0.000 0.464 263 P HA -0.204 nan 4.420 nan 0.000 0.216 263 P C 0.906 178.258 177.300 0.085 0.000 1.153 263 P CA 1.341 64.451 63.100 0.018 0.000 0.858 263 P CB 0.045 31.650 31.700 -0.158 0.000 0.789 264 D N -1.460 118.923 120.400 -0.028 0.000 2.309 264 D HA -0.130 4.510 4.640 0.001 0.000 0.212 264 D C 1.829 178.170 176.300 0.069 0.000 0.968 264 D CA 0.991 54.995 54.000 0.005 0.000 0.882 264 D CB -0.963 39.833 40.800 -0.007 0.000 0.918 264 D HN 0.031 nan 8.370 nan 0.000 0.503 265 S N -0.979 114.765 115.700 0.073 0.000 2.370 265 S HA -0.166 4.304 4.470 0.001 0.000 0.226 265 S C 1.579 176.119 174.600 -0.100 0.000 1.033 265 S CA 1.087 59.278 58.200 -0.014 0.000 1.011 265 S CB -0.542 62.602 63.200 -0.095 0.000 0.852 265 S HN 0.507 nan 8.310 nan 0.000 0.457 266 W N 1.749 122.884 121.300 -0.275 0.000 2.381 266 W HA -0.018 4.643 4.660 0.001 0.000 0.301 266 W C 2.629 179.123 176.519 -0.042 0.000 1.205 266 W CA 0.607 57.799 57.345 -0.255 0.000 1.285 266 W CB -1.106 28.153 29.460 -0.336 0.000 1.133 266 W HN 0.452 nan 8.180 nan 0.000 0.521 267 N N 0.732 119.537 118.700 0.175 0.000 2.084 267 N HA -0.165 4.576 4.740 0.001 0.000 0.190 267 N C 1.781 177.336 175.510 0.076 0.000 1.030 267 N CA 1.378 54.485 53.050 0.095 0.000 0.849 267 N CB -0.183 38.335 38.487 0.051 0.000 1.012 267 N HN 0.160 nan 8.380 nan 0.000 0.423 268 R N -0.372 120.171 120.500 0.073 0.000 2.092 268 R HA -0.103 4.238 4.340 0.001 0.000 0.231 268 R C 2.366 178.686 176.300 0.034 0.000 1.119 268 R CA 0.860 56.985 56.100 0.042 0.000 0.970 268 R CB -0.472 29.850 30.300 0.038 0.000 0.864 268 R HN 0.433 nan 8.270 nan 0.000 0.440 269 H N 0.989 120.050 119.070 -0.015 0.000 2.326 269 H HA -0.125 4.431 4.556 0.001 0.000 0.301 269 H C 1.996 177.320 175.328 -0.007 0.000 1.081 269 H CA 1.824 57.847 56.048 -0.040 0.000 1.334 269 H CB 0.191 29.922 29.762 -0.052 0.000 1.385 269 H HN 0.253 nan 8.280 nan 0.000 0.504 270 Q N 0.329 120.203 119.800 0.124 0.000 2.061 270 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 270 Q C 2.569 178.582 176.000 0.022 0.000 0.984 270 Q CA 1.875 57.727 55.803 0.082 0.000 0.846 270 Q CB -0.037 28.770 28.738 0.115 0.000 0.902 270 Q HN 0.184 nan 8.270 nan 0.000 0.421 271 R N 0.204 120.707 120.500 0.005 0.000 2.073 271 R HA -0.162 4.178 4.340 0.001 0.000 0.234 271 R C 2.137 178.437 176.300 -0.000 0.000 1.134 271 R CA 2.050 58.154 56.100 0.007 0.000 0.952 271 R CB -0.632 29.657 30.300 -0.019 0.000 0.850 271 R HN 0.382 nan 8.270 nan 0.000 0.433 272 M N 0.936 120.468 119.600 -0.114 0.000 2.117 272 M HA -0.088 4.392 4.480 0.001 0.000 0.262 272 M C 1.568 177.755 176.300 -0.188 0.000 1.065 272 M CA 1.809 56.980 55.300 -0.215 0.000 1.114 272 M CB -0.237 32.190 32.600 -0.288 0.000 1.361 272 M HN 0.264 nan 8.290 nan 0.000 0.408 273 E N -1.060 119.029 120.200 -0.186 0.000 2.077 273 E HA -0.221 4.129 4.350 0.001 0.000 0.193 273 E C 1.934 178.522 176.600 -0.020 0.000 0.989 273 E CA 1.585 57.908 56.400 -0.129 0.000 0.800 273 E CB -0.525 29.078 29.700 -0.161 0.000 0.746 273 E HN 0.609 nan 8.360 nan 0.000 0.452 274 F N 1.743 121.635 119.950 -0.098 0.000 2.095 274 F HA -0.212 4.316 4.527 0.001 0.000 0.298 274 F C 2.046 177.807 175.800 -0.064 0.000 1.104 274 F CA 1.349 59.312 58.000 -0.061 0.000 1.232 274 F CB -0.236 38.733 39.000 -0.051 0.000 0.987 274 F HN -0.099 nan 8.300 nan 0.000 0.475 275 L N -0.033 121.157 121.223 -0.054 0.000 2.042 275 L HA -0.256 4.084 4.340 0.001 0.000 0.210 275 L C 2.487 179.236 176.870 -0.201 0.000 1.076 275 L CA 1.303 56.037 54.840 -0.178 0.000 0.749 275 L CB -0.797 41.172 42.059 -0.151 0.000 0.893 275 L HN 0.248 nan 8.230 nan 0.000 0.432 276 L N -0.626 120.494 121.223 -0.171 0.000 2.275 276 L HA -0.202 4.139 4.340 0.001 0.000 0.215 276 L C 2.018 178.901 176.870 0.023 0.000 1.119 276 L CA 0.635 55.439 54.840 -0.060 0.000 0.790 276 L CB -0.548 41.470 42.059 -0.069 0.000 0.919 276 L HN 0.270 nan 8.230 nan 0.000 0.443 277 D N 0.235 120.573 120.400 -0.103 0.000 2.144 277 D HA -0.122 4.519 4.640 0.001 0.000 0.199 277 D C 1.981 178.205 176.300 -0.127 0.000 0.984 277 D CA 1.491 55.420 54.000 -0.118 0.000 0.834 277 D CB -0.088 40.593 40.800 -0.197 0.000 0.955 277 D HN 0.321 nan 8.370 nan 0.000 0.465 278 G N -0.852 107.833 108.800 -0.192 0.000 3.189 278 G HA2 0.010 3.970 3.960 0.001 0.000 0.225 278 G HA3 0.010 3.970 3.960 0.001 0.000 0.225 278 G C 0.008 174.901 174.900 -0.013 0.000 1.159 278 G CA -0.482 44.532 45.100 -0.143 0.000 0.763 278 G HN 0.081 nan 8.290 nan 0.000 0.549 279 F N 2.878 122.755 119.950 -0.123 0.000 2.467 279 F HA 0.251 4.778 4.527 0.001 0.000 0.362 279 F C 1.094 176.873 175.800 -0.035 0.000 1.090 279 F CA -2.091 55.869 58.000 -0.066 0.000 1.202 279 F CB 1.196 40.171 39.000 -0.041 0.000 1.113 279 F HN 0.155 nan 8.300 nan 0.000 0.541 280 D N 2.681 122.820 120.400 -0.435 0.000 2.349 280 D HA 0.144 4.784 4.640 0.001 0.000 0.224 280 D C 1.629 177.528 176.300 -0.668 0.000 1.029 280 D CA 0.766 54.509 54.000 -0.429 0.000 0.879 280 D CB -0.080 40.596 40.800 -0.206 0.000 0.906 280 D HN 0.880 nan 8.370 nan 0.000 0.528 281 G N -0.040 107.862 108.800 -1.497 0.000 2.234 281 G HA2 -0.261 3.699 3.960 0.001 0.000 0.235 281 G HA3 -0.261 3.699 3.960 0.001 0.000 0.235 281 G C 0.545 175.182 174.900 -0.438 0.000 0.997 281 G CA 0.347 44.797 45.100 -1.083 0.000 0.623 281 G HN 0.802 nan 8.290 nan 0.000 0.514 282 T N -1.182 113.219 114.554 -0.255 0.000 2.898 282 T HA 0.518 4.868 4.350 0.001 0.000 0.301 282 T C 1.252 176.085 174.700 0.221 0.000 1.049 282 T CA 0.717 62.823 62.100 0.009 0.000 1.095 282 T CB 2.019 70.896 68.868 0.014 0.000 0.976 282 T HN 0.352 nan 8.240 nan 0.000 0.539 283 K N 0.576 121.072 120.400 0.159 0.000 2.097 283 K HA -0.182 4.139 4.320 0.001 0.000 0.206 283 K C 2.337 179.081 176.600 0.239 0.000 1.049 283 K CA 1.195 57.602 56.287 0.201 0.000 0.933 283 K CB -0.159 32.399 32.500 0.097 0.000 0.717 283 K HN 0.819 nan 8.250 nan 0.000 0.442 284 Q N 0.259 120.159 119.800 0.167 0.000 2.061 284 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 284 Q C 1.863 177.967 176.000 0.174 0.000 0.984 284 Q CA 1.835 57.721 55.803 0.138 0.000 0.846 284 Q CB -0.206 28.584 28.738 0.087 0.000 0.902 284 Q HN 0.407 nan 8.270 nan 0.000 0.421 285 A N 0.135 123.096 122.820 0.235 0.000 1.930 285 A HA -0.153 4.168 4.320 0.001 0.000 0.217 285 A C 1.844 179.588 177.584 0.267 0.000 1.175 285 A CA 1.068 53.267 52.037 0.269 0.000 0.627 285 A CB -0.901 18.311 19.000 0.353 0.000 0.815 285 A HN 0.564 nan 8.150 nan 0.000 0.443 286 F N 1.003 121.105 119.950 0.254 0.000 2.102 286 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 286 F C 2.557 178.389 175.800 0.053 0.000 1.105 286 F CA 1.201 59.173 58.000 -0.048 0.000 1.239 286 F CB -0.388 38.661 39.000 0.082 0.000 0.991 286 F HN 0.252 nan 8.300 nan 0.000 0.474 287 A N -0.395 122.577 122.820 0.254 0.000 1.933 287 A HA -0.217 4.104 4.320 0.001 0.000 0.218 287 A C 2.123 179.776 177.584 0.115 0.000 1.175 287 A CA 1.599 53.770 52.037 0.224 0.000 0.628 287 A CB -0.705 18.392 19.000 0.162 0.000 0.814 287 A HN 0.461 nan 8.150 nan 0.000 0.444 288 Q N -0.301 119.513 119.800 0.024 0.000 2.224 288 Q HA -0.035 4.306 4.340 0.001 0.000 0.203 288 Q C 2.080 177.990 176.000 -0.150 0.000 0.970 288 Q CA 0.838 56.625 55.803 -0.028 0.000 0.865 288 Q CB -0.436 28.300 28.738 -0.004 0.000 0.922 288 Q HN 0.768 nan 8.270 nan 0.000 0.445 289 L N -1.439 119.562 121.223 -0.370 0.000 2.081 289 L HA -0.198 4.142 4.340 0.001 0.000 0.212 289 L C 1.781 178.276 176.870 -0.625 0.000 1.080 289 L CA 1.360 55.812 54.840 -0.647 0.000 0.754 289 L CB -0.597 40.756 42.059 -1.176 0.000 0.893 289 L HN 0.317 nan 8.230 nan 0.000 0.433 290 W N -0.786 120.365 121.300 -0.249 0.000 3.077 290 W HA 0.124 4.784 4.660 -0.000 0.000 0.245 290 W C 2.037 178.487 176.519 -0.115 0.000 1.316 290 W CA 0.305 57.534 57.345 -0.193 0.000 1.537 290 W CB -0.161 29.171 29.460 -0.213 0.000 1.131 290 W HN 0.019 nan 8.180 nan 0.000 0.695 291 A N -0.308 122.535 122.820 0.038 0.000 2.387 291 A HA 0.083 4.404 4.320 0.001 0.000 0.234 291 A C -0.017 177.570 177.584 0.005 0.000 1.253 291 A CA -0.196 51.861 52.037 0.033 0.000 0.894 291 A CB -0.469 18.548 19.000 0.027 0.000 0.963 291 A HN 0.060 nan 8.150 nan 0.000 0.508 292 D N 0.411 120.789 120.400 -0.037 0.000 2.458 292 D HA 0.122 4.762 4.640 0.001 0.000 0.243 292 D C 0.627 176.938 176.300 0.017 0.000 1.146 292 D CA 0.643 54.624 54.000 -0.032 0.000 0.877 292 D CB 0.513 41.266 40.800 -0.078 0.000 1.176 292 D HN 0.365 nan 8.370 nan 0.000 0.461 293 E N 1.947 122.168 120.200 0.036 0.000 2.624 293 E HA 0.047 4.397 4.350 0.001 0.000 0.210 293 E C -0.685 175.973 176.600 0.097 0.000 0.997 293 E CA -0.299 56.158 56.400 0.096 0.000 0.999 293 E CB 0.463 30.219 29.700 0.093 0.000 1.040 293 E HN 0.525 nan 8.360 nan 0.000 0.469 294 D N 1.064 121.494 120.400 0.050 0.000 2.458 294 D HA -0.043 4.598 4.640 0.001 0.000 0.243 294 D C 0.499 176.842 176.300 0.072 0.000 1.146 294 D CA 0.763 54.787 54.000 0.040 0.000 0.877 294 D CB 0.297 41.096 40.800 -0.000 0.000 1.176 294 D HN -0.043 nan 8.370 nan 0.000 0.461 295 N N 2.083 120.838 118.700 0.092 0.000 2.829 295 N HA -0.283 4.457 4.740 0.001 0.000 0.250 295 N C -1.085 174.532 175.510 0.177 0.000 1.090 295 N CA 0.323 53.456 53.050 0.138 0.000 0.781 295 N CB -1.970 36.591 38.487 0.122 0.000 1.124 295 N HN 0.515 nan 8.380 nan 0.000 0.559 296 Y N 1.215 121.517 120.300 0.003 0.000 2.904 296 Y HA 0.062 4.613 4.550 0.001 0.000 0.336 296 Y C -1.040 174.762 175.900 -0.163 0.000 1.263 296 Y CA 0.068 58.123 58.100 -0.077 0.000 1.547 296 Y CB 0.682 39.099 38.460 -0.072 0.000 1.272 296 Y HN 0.144 nan 8.280 nan 0.000 0.596 297 P HA -0.013 nan 4.420 nan 0.000 0.249 297 P C -0.044 176.780 177.300 -0.793 0.000 1.229 297 P CA 0.724 63.016 63.100 -1.348 0.000 0.788 297 P CB -0.098 30.826 31.700 -1.292 0.000 1.072 298 F N 0.834 120.658 119.950 -0.209 0.000 2.696 298 F HA 0.111 4.638 4.527 0.001 0.000 0.296 298 F C 1.376 177.130 175.800 -0.076 0.000 1.181 298 F CA -0.379 57.549 58.000 -0.122 0.000 1.411 298 F CB -1.038 37.916 39.000 -0.076 0.000 1.014 298 F HN -0.125 nan 8.300 nan 0.000 0.512 299 S N -0.678 115.033 115.700 0.018 0.000 2.655 299 S HA 0.347 4.818 4.470 0.001 0.000 0.265 299 S C 1.491 176.107 174.600 0.027 0.000 1.240 299 S CA -0.748 57.478 58.200 0.044 0.000 0.986 299 S CB 1.099 64.338 63.200 0.065 0.000 0.985 299 S HN 0.231 nan 8.310 nan 0.000 0.562 300 I N -0.178 120.406 120.570 0.022 0.000 2.151 300 I HA -0.157 4.013 4.170 0.001 0.000 0.243 300 I C 1.579 177.725 176.117 0.049 0.000 1.080 300 I CA 1.134 62.448 61.300 0.023 0.000 1.339 300 I CB -0.238 37.740 38.000 -0.037 0.000 1.039 300 I HN 0.638 nan 8.210 nan 0.000 0.409 301 C N 3.645 122.972 119.300 0.045 0.000 2.218 301 C HA 0.247 4.707 4.460 0.001 0.000 0.353 301 C C 0.977 175.979 174.990 0.020 0.000 1.070 301 C CA -0.708 58.340 59.018 0.051 0.000 1.497 301 C CB -1.570 26.210 27.740 0.067 0.000 1.951 301 C HN 0.216 nan 8.230 nan 0.000 0.493 302 R N 3.631 124.119 120.500 -0.021 0.000 2.438 302 R HA 0.555 4.895 4.340 0.001 0.000 0.287 302 R C -0.061 176.168 176.300 -0.119 0.000 1.077 302 R CA 0.049 56.094 56.100 -0.092 0.000 1.034 302 R CB 0.756 31.004 30.300 -0.086 0.000 0.993 302 R HN 0.820 nan 8.270 nan 0.000 0.459 303 A N 3.705 126.362 122.820 -0.272 0.000 2.350 303 A HA 0.244 4.565 4.320 0.001 0.000 0.324 303 A C -1.531 175.923 177.584 -0.217 0.000 1.118 303 A CA -0.628 51.264 52.037 -0.241 0.000 0.783 303 A CB 0.874 19.629 19.000 -0.408 0.000 1.236 303 A HN 0.761 nan 8.150 nan 0.000 0.457 304 Y N 1.292 121.484 120.300 -0.181 0.000 2.402 304 Y HA 0.461 5.012 4.550 0.001 0.000 0.333 304 Y C 0.145 175.958 175.900 -0.146 0.000 1.076 304 Y CA 0.141 58.151 58.100 -0.149 0.000 1.299 304 Y CB 0.572 38.988 38.460 -0.073 0.000 1.197 304 Y HN 0.712 nan 8.280 nan 0.000 0.517 305 E N 5.259 125.037 120.200 -0.703 0.000 2.343 305 E HA 0.156 4.507 4.350 0.001 0.000 0.260 305 E C -1.456 174.770 176.600 -0.623 0.000 0.908 305 E CA -0.821 55.172 56.400 -0.678 0.000 0.814 305 E CB 0.770 30.216 29.700 -0.423 0.000 1.302 305 E HN 0.691 nan 8.360 nan 0.000 0.408 306 E N 2.642 122.404 120.200 -0.730 0.000 2.493 306 E HA 0.174 4.524 4.350 0.001 0.000 0.255 306 E C 0.895 177.410 176.600 -0.141 0.000 0.999 306 E CA 2.004 58.215 56.400 -0.315 0.000 0.934 306 E CB 0.402 30.005 29.700 -0.162 0.000 0.940 306 E HN 0.781 nan 8.360 nan 0.000 0.473 307 G N 4.231 113.003 108.800 -0.047 0.000 2.195 307 G HA2 -0.308 3.653 3.960 0.001 0.000 0.246 307 G HA3 -0.308 3.653 3.960 0.001 0.000 0.246 307 G C 0.857 175.758 174.900 0.002 0.000 0.984 307 G CA 0.573 45.666 45.100 -0.013 0.000 0.633 307 G HN 0.551 nan 8.290 nan 0.000 0.525 308 K N -0.545 119.835 120.400 -0.034 0.000 2.524 308 K HA 0.310 4.631 4.320 0.001 0.000 0.210 308 K C 0.759 177.403 176.600 0.073 0.000 1.340 308 K CA 0.815 57.115 56.287 0.023 0.000 0.880 308 K CB 0.622 33.049 32.500 -0.122 0.000 1.616 308 K HN 0.548 nan 8.250 nan 0.000 0.457 309 S N 0.736 116.360 115.700 -0.127 0.000 2.502 309 S HA 0.425 4.896 4.470 0.001 0.000 0.304 309 S C 0.154 174.780 174.600 0.044 0.000 1.097 309 S CA -0.886 57.276 58.200 -0.063 0.000 1.045 309 S CB 2.360 65.366 63.200 -0.323 0.000 1.019 309 S HN 0.141 nan 8.310 nan 0.000 0.481 310 R N 1.612 122.162 120.500 0.084 0.000 2.240 310 R HA 0.232 4.573 4.340 0.001 0.000 0.203 310 R C 1.073 177.401 176.300 0.047 0.000 1.011 310 R CA 0.658 56.853 56.100 0.160 0.000 1.007 310 R CB 0.110 30.484 30.300 0.124 0.000 0.911 310 R HN 0.773 nan 8.270 nan 0.000 0.468 311 G N -0.551 108.189 108.800 -0.100 0.000 2.816 311 G HA2 0.722 4.683 3.960 0.001 0.000 0.288 311 G HA3 0.722 4.683 3.960 0.001 0.000 0.288 311 G C -1.635 173.210 174.900 -0.091 0.000 1.334 311 G CA -0.333 44.638 45.100 -0.214 0.000 0.978 311 G HN 0.181 nan 8.290 nan 0.000 0.493 312 A N -1.066 121.693 122.820 -0.103 0.000 2.569 312 A HA 0.809 5.129 4.320 0.001 0.000 0.290 312 A C -0.156 177.383 177.584 -0.075 0.000 1.136 312 A CA -0.527 51.476 52.037 -0.058 0.000 0.710 312 A CB 0.985 19.991 19.000 0.009 0.000 1.303 312 A HN 0.754 nan 8.150 nan 0.000 0.413 313 T N 1.913 116.438 114.554 -0.048 0.000 2.799 313 T HA 0.323 4.674 4.350 0.001 0.000 0.296 313 T C 1.101 175.810 174.700 0.014 0.000 0.947 313 T CA 0.291 62.365 62.100 -0.043 0.000 1.141 313 T CB -0.187 68.671 68.868 -0.018 0.000 0.891 313 T HN 0.430 nan 8.240 nan 0.000 0.533 314 L N 3.003 124.256 121.223 0.051 0.000 2.470 314 L HA 0.387 4.728 4.340 0.001 0.000 0.219 314 L C 0.226 177.299 176.870 0.337 0.000 1.071 314 L CA 0.166 55.127 54.840 0.201 0.000 0.850 314 L CB 0.062 42.315 42.059 0.322 0.000 1.040 314 L HN 0.684 nan 8.230 nan 0.000 0.475 315 F N -2.327 117.703 119.950 0.134 0.000 2.719 315 F HA 0.448 4.975 4.527 0.000 0.000 0.309 315 F C -1.484 174.297 175.800 -0.031 0.000 1.138 315 F CA -1.250 56.769 58.000 0.031 0.000 0.943 315 F CB 1.125 40.128 39.000 0.005 0.000 1.304 315 F HN -0.229 nan 8.300 nan 0.000 0.445 316 N N 2.218 120.913 118.700 -0.009 0.000 2.284 316 N HA 0.645 5.385 4.740 0.001 0.000 0.300 316 N C -2.082 173.314 175.510 -0.190 0.000 1.047 316 N CA -0.478 52.417 53.050 -0.258 0.000 0.821 316 N CB 2.633 40.964 38.487 -0.260 0.000 1.337 316 N HN 0.921 nan 8.380 nan 0.000 0.482 317 I N 3.688 124.023 120.570 -0.392 0.000 2.582 317 I HA 0.489 4.660 4.170 0.001 0.000 0.292 317 I C -1.247 174.449 176.117 -0.702 0.000 1.066 317 I CA -0.829 60.182 61.300 -0.482 0.000 1.053 317 I CB 1.683 39.446 38.000 -0.395 0.000 1.241 317 I HN 0.501 nan 8.210 nan 0.000 0.421 318 I N 7.599 127.789 120.570 -0.633 0.000 2.439 318 I HA 0.265 4.436 4.170 0.001 0.000 0.285 318 I C -1.376 174.428 176.117 -0.520 0.000 1.021 318 I CA -0.586 60.451 61.300 -0.438 0.000 1.091 318 I CB 1.393 39.321 38.000 -0.119 0.000 1.242 318 I HN 0.404 nan 8.210 nan 0.000 0.439 319 Y N 3.860 124.003 120.300 -0.260 0.000 2.425 319 Y HA 0.204 4.755 4.550 0.001 0.000 0.347 319 Y C 0.446 176.089 175.900 -0.428 0.000 0.976 319 Y CA -0.873 56.972 58.100 -0.425 0.000 1.190 319 Y CB 0.298 38.431 38.460 -0.545 0.000 1.136 319 Y HN 0.415 nan 8.280 nan 0.000 0.517 320 D N 2.985 123.297 120.400 -0.147 0.000 2.494 320 D HA 0.034 4.674 4.640 0.001 0.000 0.217 320 D C 0.995 177.276 176.300 -0.031 0.000 1.153 320 D CA 0.186 54.130 54.000 -0.094 0.000 0.954 320 D CB 0.051 40.833 40.800 -0.030 0.000 1.034 320 D HN 0.619 nan 8.370 nan 0.000 0.518 321 H N 2.460 121.554 119.070 0.040 0.000 2.387 321 H HA -0.146 4.411 4.556 0.001 0.000 0.299 321 H C 1.776 177.121 175.328 0.028 0.000 1.099 321 H CA 1.479 57.554 56.048 0.045 0.000 1.315 321 H CB 0.021 29.765 29.762 -0.029 0.000 1.380 321 H HN 0.549 nan 8.280 nan 0.000 0.513 322 A N 1.155 124.043 122.820 0.113 0.000 1.917 322 A HA -0.201 4.119 4.320 0.001 0.000 0.219 322 A C 2.340 179.979 177.584 0.091 0.000 1.182 322 A CA 1.773 53.855 52.037 0.075 0.000 0.633 322 A CB -0.264 18.762 19.000 0.044 0.000 0.819 322 A HN 0.351 nan 8.150 nan 0.000 0.448 323 R N -2.670 117.890 120.500 0.100 0.000 2.397 323 R HA 0.208 4.549 4.340 0.001 0.000 0.241 323 R C 0.326 176.724 176.300 0.164 0.000 0.914 323 R CA 0.118 56.283 56.100 0.109 0.000 1.071 323 R CB 0.344 30.695 30.300 0.084 0.000 1.116 323 R HN 0.447 nan 8.270 nan 0.000 0.524 324 R N 2.119 122.749 120.500 0.217 0.000 3.264 324 R HA -0.177 4.163 4.340 0.001 0.000 0.251 324 R C -1.502 175.101 176.300 0.504 0.000 0.971 324 R CA 0.841 57.155 56.100 0.357 0.000 0.658 324 R CB -1.348 29.108 30.300 0.260 0.000 1.095 324 R HN 0.370 nan 8.270 nan 0.000 0.443 325 E N -0.324 120.101 120.200 0.375 0.000 2.248 325 E HA 0.624 4.974 4.350 0.001 0.000 0.267 325 E C -0.958 175.651 176.600 0.015 0.000 0.877 325 E CA -0.384 56.174 56.400 0.262 0.000 0.759 325 E CB 1.981 31.749 29.700 0.113 0.000 1.182 325 E HN 0.404 nan 8.360 nan 0.000 0.418 326 A N 2.238 124.926 122.820 -0.220 0.000 2.304 326 A HA 0.483 4.803 4.320 0.001 0.000 0.314 326 A C -0.426 176.949 177.584 -0.347 0.000 1.187 326 A CA -0.591 51.138 52.037 -0.514 0.000 0.810 326 A CB 1.002 19.388 19.000 -1.023 0.000 1.183 326 A HN 0.475 nan 8.150 nan 0.000 0.487 327 T N 2.331 116.683 114.554 -0.337 0.000 2.767 327 T HA 0.473 4.824 4.350 0.001 0.000 0.288 327 T C -0.178 174.265 174.700 -0.429 0.000 0.963 327 T CA -0.126 61.787 62.100 -0.312 0.000 1.019 327 T CB 0.875 69.624 68.868 -0.199 0.000 0.923 327 T HN 0.395 nan 8.240 nan 0.000 0.468 328 V N 5.177 124.728 119.914 -0.606 0.000 2.459 328 V HA 0.498 4.618 4.120 0.001 0.000 0.295 328 V C 0.140 175.868 176.094 -0.609 0.000 1.029 328 V CA -0.880 61.003 62.300 -0.695 0.000 0.874 328 V CB 1.595 32.757 31.823 -1.102 0.000 0.985 328 V HN 0.726 nan 8.190 nan 0.000 0.438 329 R N 3.652 123.961 120.500 -0.318 0.000 2.360 329 R HA 0.528 4.869 4.340 0.001 0.000 0.318 329 R C -1.070 175.199 176.300 -0.052 0.000 0.950 329 R CA -0.827 55.165 56.100 -0.180 0.000 0.837 329 R CB 1.901 32.136 30.300 -0.109 0.000 1.165 329 R HN 0.540 nan 8.270 nan 0.000 0.458 330 L N 2.710 123.920 121.223 -0.021 0.000 2.371 330 L HA 0.485 4.826 4.340 0.001 0.000 0.272 330 L C 0.797 177.716 176.870 0.083 0.000 1.124 330 L CA 1.404 56.289 54.840 0.076 0.000 0.816 330 L CB 1.048 43.158 42.059 0.084 0.000 1.129 330 L HN 0.870 nan 8.230 nan 0.000 0.448 331 G N 4.449 113.322 108.800 0.121 0.000 2.542 331 G HA2 -0.222 3.739 3.960 0.001 0.000 0.235 331 G HA3 -0.222 3.739 3.960 0.001 0.000 0.235 331 G C -0.399 174.543 174.900 0.071 0.000 1.286 331 G CA -0.171 44.983 45.100 0.091 0.000 0.904 331 G HN 0.808 nan 8.290 nan 0.000 0.577 332 R N 1.068 121.602 120.500 0.057 0.000 2.265 332 R HA 0.366 4.707 4.340 0.001 0.000 0.314 332 R C -1.707 174.619 176.300 0.043 0.000 1.053 332 R CA -1.218 54.912 56.100 0.049 0.000 0.931 332 R CB 1.265 31.599 30.300 0.057 0.000 1.024 332 R HN 0.230 nan 8.270 nan 0.000 0.457 333 P HA -0.167 nan 4.420 nan 0.000 0.223 333 P C 1.056 178.380 177.300 0.039 0.000 1.144 333 P CA 1.262 64.386 63.100 0.041 0.000 0.783 333 P CB 0.172 31.915 31.700 0.071 0.000 0.771 334 T N -3.359 111.220 114.554 0.042 0.000 2.833 334 T HA -0.119 4.232 4.350 0.001 0.000 0.269 334 T C 0.783 175.499 174.700 0.026 0.000 1.054 334 T CA 1.024 63.143 62.100 0.033 0.000 1.135 334 T CB -0.762 68.129 68.868 0.038 0.000 0.869 334 T HN 0.181 nan 8.240 nan 0.000 0.466 335 N N 0.148 118.866 118.700 0.030 0.000 2.824 335 N HA 0.277 5.017 4.740 0.001 0.000 0.224 335 N C -3.791 171.737 175.510 0.029 0.000 1.418 335 N CA -1.492 51.574 53.050 0.026 0.000 0.743 335 N CB 0.647 39.149 38.487 0.024 0.000 1.395 335 N HN 0.104 nan 8.380 nan 0.000 0.548 336 P HA 0.196 nan 4.420 nan 0.000 0.269 336 P C 0.388 177.706 177.300 0.030 0.000 1.209 336 P CA -0.005 63.109 63.100 0.023 0.000 0.776 336 P CB 1.143 32.847 31.700 0.005 0.000 0.876 337 D N 0.971 121.394 120.400 0.039 0.000 2.144 337 D HA -0.057 4.584 4.640 0.001 0.000 0.200 337 D C 0.226 176.555 176.300 0.047 0.000 0.978 337 D CA 1.468 55.494 54.000 0.043 0.000 0.833 337 D CB 0.329 41.160 40.800 0.051 0.000 0.961 337 D HN 0.545 nan 8.370 nan 0.000 0.470 338 E N -0.941 119.291 120.200 0.053 0.000 2.392 338 E HA 0.476 4.827 4.350 0.001 0.000 0.279 338 E C -1.093 175.530 176.600 0.039 0.000 0.964 338 E CA -0.529 55.920 56.400 0.082 0.000 0.777 338 E CB 3.002 32.795 29.700 0.157 0.000 1.249 338 E HN -0.139 nan 8.360 nan 0.000 0.449 339 M N 3.429 123.062 119.600 0.055 0.000 2.378 339 M HA 0.575 5.056 4.480 0.001 0.000 0.289 339 M C -2.022 174.307 176.300 0.048 0.000 1.136 339 M CA -0.578 54.685 55.300 -0.062 0.000 0.917 339 M CB 1.273 33.841 32.600 -0.054 0.000 1.669 339 M HN 0.595 nan 8.290 nan 0.000 0.461 340 F N 2.069 121.977 119.950 -0.071 0.000 2.713 340 F HA 0.837 5.364 4.527 0.001 0.000 0.311 340 F C -2.123 173.618 175.800 -0.099 0.000 1.141 340 F CA -1.113 56.838 58.000 -0.081 0.000 0.939 340 F CB 0.925 39.867 39.000 -0.097 0.000 1.325 340 F HN 0.163 nan 8.300 nan 0.000 0.453 341 V N 2.998 123.001 119.914 0.149 0.000 2.448 341 V HA 0.478 4.599 4.120 0.001 0.000 0.295 341 V C -0.181 175.976 176.094 0.106 0.000 1.025 341 V CA -0.725 61.598 62.300 0.039 0.000 0.859 341 V CB 1.666 33.496 31.823 0.013 0.000 0.988 341 V HN 0.786 nan 8.190 nan 0.000 0.431 342 M N 6.220 125.856 119.600 0.059 0.000 2.264 342 M HA 0.685 5.165 4.480 0.001 0.000 0.352 342 M C -0.163 176.177 176.300 0.067 0.000 1.173 342 M CA -0.349 54.975 55.300 0.041 0.000 1.075 342 M CB 1.450 34.087 32.600 0.061 0.000 1.621 342 M HN 0.772 nan 8.290 nan 0.000 0.457 343 R N 1.523 121.978 120.500 -0.076 0.000 2.643 343 R HA 0.620 4.960 4.340 0.001 0.000 0.269 343 R C -1.954 174.185 176.300 -0.269 0.000 1.037 343 R CA -0.813 55.230 56.100 -0.094 0.000 0.894 343 R CB 1.189 31.521 30.300 0.054 0.000 1.238 343 R HN 0.397 nan 8.270 nan 0.000 0.459 344 F N 1.853 121.812 119.950 0.016 0.000 2.410 344 F HA 0.226 4.753 4.527 0.001 0.000 0.348 344 F C 0.720 176.524 175.800 0.006 0.000 1.106 344 F CA -0.058 57.931 58.000 -0.019 0.000 1.163 344 F CB 0.905 39.850 39.000 -0.092 0.000 1.129 344 F HN 0.647 nan 8.300 nan 0.000 0.516 345 D N 0.759 121.260 120.400 0.168 0.000 2.529 345 D HA 0.163 4.804 4.640 0.001 0.000 0.273 345 D C 0.528 176.888 176.300 0.099 0.000 1.197 345 D CA -0.566 53.499 54.000 0.108 0.000 1.070 345 D CB 0.394 41.237 40.800 0.071 0.000 1.134 345 D HN 0.590 nan 8.370 nan 0.000 0.590 346 E N -1.045 119.194 120.200 0.066 0.000 2.204 346 E HA -0.158 4.193 4.350 0.001 0.000 0.194 346 E C 1.328 177.954 176.600 0.043 0.000 0.989 346 E CA 0.735 57.164 56.400 0.048 0.000 0.824 346 E CB 0.104 29.825 29.700 0.035 0.000 0.756 346 E HN 0.484 nan 8.360 nan 0.000 0.477 347 E N 1.141 121.371 120.200 0.048 0.000 2.072 347 E HA -0.180 4.170 4.350 0.001 0.000 0.191 347 E C 1.465 178.098 176.600 0.054 0.000 0.985 347 E CA 1.278 57.704 56.400 0.044 0.000 0.801 347 E CB 0.064 29.788 29.700 0.041 0.000 0.750 347 E HN 0.141 nan 8.360 nan 0.000 0.452 348 D N 0.409 120.861 120.400 0.086 0.000 2.123 348 D HA -0.179 4.461 4.640 0.001 0.000 0.196 348 D C 1.694 178.020 176.300 0.043 0.000 0.992 348 D CA 1.192 55.259 54.000 0.111 0.000 0.833 348 D CB -0.160 40.790 40.800 0.251 0.000 0.954 348 D HN 0.401 nan 8.370 nan 0.000 0.455 349 E N 0.309 120.527 120.200 0.029 0.000 2.107 349 E HA -0.066 4.285 4.350 0.001 0.000 0.191 349 E C 2.265 178.859 176.600 -0.009 0.000 0.982 349 E CA 0.343 56.734 56.400 -0.015 0.000 0.809 349 E CB 0.080 29.775 29.700 -0.008 0.000 0.756 349 E HN 0.222 nan 8.360 nan 0.000 0.459 350 R N 0.523 121.028 120.500 0.008 0.000 2.081 350 R HA -0.113 4.228 4.340 0.001 0.000 0.235 350 R C 2.637 178.940 176.300 0.005 0.000 1.131 350 R CA 1.365 57.469 56.100 0.007 0.000 0.960 350 R CB -0.420 29.888 30.300 0.013 0.000 0.856 350 R HN 0.034 nan 8.270 nan 0.000 0.436 351 S N 0.496 116.203 115.700 0.012 0.000 2.370 351 S HA -0.170 4.300 4.470 0.001 0.000 0.226 351 S C 2.079 176.679 174.600 0.001 0.000 1.033 351 S CA 1.345 59.553 58.200 0.013 0.000 1.011 351 S CB -0.143 63.074 63.200 0.027 0.000 0.852 351 S HN 0.446 nan 8.310 nan 0.000 0.457 352 A N 0.940 123.751 122.820 -0.015 0.000 1.972 352 A HA 0.084 4.405 4.320 0.001 0.000 0.219 352 A C 2.101 179.669 177.584 -0.027 0.000 1.169 352 A CA 1.358 53.375 52.037 -0.034 0.000 0.635 352 A CB -0.636 18.319 19.000 -0.076 0.000 0.810 352 A HN 0.594 nan 8.150 nan 0.000 0.446 353 L N -1.276 119.935 121.223 -0.021 0.000 2.492 353 L HA 0.018 4.359 4.340 0.001 0.000 0.223 353 L C 0.944 177.810 176.870 -0.008 0.000 1.132 353 L CA 0.481 55.312 54.840 -0.015 0.000 0.850 353 L CB -0.321 41.730 42.059 -0.013 0.000 0.966 353 L HN 0.544 nan 8.230 nan 0.000 0.454 354 N N -0.159 118.539 118.700 -0.004 0.000 2.754 354 N HA -0.177 4.563 4.740 0.001 0.000 0.248 354 N C -0.328 175.183 175.510 0.002 0.000 1.093 354 N CA 0.721 53.772 53.050 0.001 0.000 0.699 354 N CB -0.734 37.753 38.487 0.000 0.000 1.016 354 N HN 0.426 nan 8.380 nan 0.000 0.552 355 A N 0.000 122.821 122.820 0.002 0.000 2.254 355 A HA 0.000 4.321 4.320 0.001 0.000 0.244 355 A CA 0.000 52.039 52.037 0.003 0.000 0.836 355 A CB 0.000 19.001 19.000 0.002 0.000 0.831 355 A HN 0.000 nan 8.150 nan 0.000 0.486