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 3etb_1_I DATA FIRST_RESID 0 DATA SEQUENCE KDIQMTQTTS SLSASLGDRV TVScRASQDI RNYLNWYQQK PDGTVKFLIY DATA SEQUENCE YTSRLQPGVP SRFSGSGSGT DYSLTINNLE QEDIGTYFcQ QGNTPPWTFG DATA SEQUENCE GGTKLEIKRG XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVQLQQSGP ELVKPGASVK IScKDSGYAF NSSWMNWVKQ RPGQGLEWIG DATA SEQUENCE RIPGDGDSNY NGKFEGKAIL TADKSSSTAY MQLTSVDSAV YFcARSGLLR DATA SEQUENCE MDYWGQGTSV TVSS 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.611 176.600 0.018 0.000 0.988 0 K CA 0.000 56.294 56.287 0.011 0.000 0.838 0 K CB 0.000 32.506 32.500 0.010 0.000 1.064 1 D N 1.338 121.751 120.400 0.022 0.000 2.343 1 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 1 D C -0.298 176.025 176.300 0.038 0.000 1.187 1 D CA 0.006 54.026 54.000 0.034 0.000 0.875 1 D CB 0.249 41.069 40.800 0.034 0.000 1.136 1 D HN 0.390 nan 8.370 nan 0.000 0.469 2 I N 2.922 123.519 120.570 0.044 0.000 2.396 2 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 2 I C 0.921 177.066 176.117 0.048 0.000 1.056 2 I CA -0.273 61.050 61.300 0.039 0.000 1.365 2 I CB 0.645 38.664 38.000 0.031 0.000 1.407 2 I HN 0.356 nan 8.210 nan 0.000 0.509 3 Q N 7.959 127.785 119.800 0.043 0.000 2.303 3 Q HA 0.517 4.857 4.340 -0.000 0.000 0.257 3 Q C -0.568 175.460 176.000 0.047 0.000 0.941 3 Q CA -0.726 55.108 55.803 0.051 0.000 0.931 3 Q CB 1.473 30.239 28.738 0.047 0.000 1.215 3 Q HN 0.522 nan 8.270 nan 0.000 0.437 4 M N 2.206 121.840 119.600 0.056 0.000 2.209 4 M HA 0.445 4.925 4.480 -0.000 0.000 0.355 4 M C -0.594 175.740 176.300 0.057 0.000 1.171 4 M CA -0.390 54.935 55.300 0.043 0.000 1.069 4 M CB 1.273 33.893 32.600 0.034 0.000 1.622 4 M HN 0.656 nan 8.290 nan 0.000 0.459 5 T N 3.681 118.263 114.554 0.048 0.000 2.812 5 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 5 T C -0.087 174.645 174.700 0.054 0.000 0.990 5 T CA -0.551 61.579 62.100 0.051 0.000 0.960 5 T CB 1.242 70.137 68.868 0.046 0.000 0.948 5 T HN 0.489 nan 8.240 nan 0.000 0.438 6 Q N 2.273 122.104 119.800 0.051 0.000 2.721 6 Q HA 0.180 4.520 4.340 -0.000 0.000 0.257 6 Q C 1.402 177.428 176.000 0.043 0.000 1.070 6 Q CA -0.388 55.450 55.803 0.059 0.000 0.910 6 Q CB 0.623 29.392 28.738 0.051 0.000 1.163 6 Q HN 0.967 nan 8.270 nan 0.000 0.501 7 T N -2.432 112.148 114.554 0.043 0.000 2.624 7 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 7 T C 1.331 176.045 174.700 0.023 0.000 1.050 7 T CA 1.915 64.033 62.100 0.031 0.000 1.163 7 T CB -0.860 68.025 68.868 0.029 0.000 0.861 7 T HN 0.558 nan 8.240 nan 0.000 0.443 8 T N 1.208 115.776 114.554 0.024 0.000 2.776 8 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 8 T C 1.225 175.931 174.700 0.011 0.000 0.921 8 T CA -0.113 61.995 62.100 0.014 0.000 1.038 8 T CB 0.871 69.744 68.868 0.009 0.000 0.910 8 T HN 0.424 nan 8.240 nan 0.000 0.536 9 S N 2.268 117.972 115.700 0.006 0.000 2.489 9 S HA 0.185 4.655 4.470 -0.000 0.000 0.228 9 S C 0.827 175.424 174.600 -0.005 0.000 0.995 9 S CA -0.053 58.145 58.200 -0.004 0.000 0.934 9 S CB -0.184 63.016 63.200 0.000 0.000 0.771 9 S HN 0.878 nan 8.310 nan 0.000 0.522 10 S N -0.041 115.660 115.700 0.002 0.000 2.578 10 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 10 S C -2.351 172.250 174.600 0.002 0.000 1.145 10 S CA -0.862 57.342 58.200 0.006 0.000 0.835 10 S CB 0.880 64.085 63.200 0.009 0.000 1.104 10 S HN 0.818 nan 8.310 nan 0.000 0.458 11 L N 0.132 121.357 121.223 0.004 0.000 2.724 11 L HA 0.889 5.229 4.340 -0.000 0.000 0.258 11 L C -0.650 176.220 176.870 -0.001 0.000 0.967 11 L CA -0.703 54.134 54.840 -0.005 0.000 0.891 11 L CB 0.982 43.029 42.059 -0.020 0.000 1.456 11 L HN 0.722 nan 8.230 nan 0.000 0.416 12 S N -0.276 115.420 115.700 -0.007 0.000 2.568 12 S HA 1.065 5.534 4.470 -0.000 0.000 0.293 12 S C -0.517 174.073 174.600 -0.016 0.000 1.089 12 S CA -0.188 58.009 58.200 -0.004 0.000 0.945 12 S CB 2.069 65.269 63.200 0.000 0.000 1.077 12 S HN 2.241 nan 8.310 nan 0.000 0.485 13 A N 1.350 124.160 122.820 -0.016 0.000 2.547 13 A HA 0.681 5.001 4.320 -0.000 0.000 0.298 13 A C -0.087 177.484 177.584 -0.022 0.000 1.062 13 A CA -0.755 51.267 52.037 -0.026 0.000 0.748 13 A CB 0.746 19.720 19.000 -0.043 0.000 1.288 13 A HN 0.857 nan 8.150 nan 0.000 0.396 14 S N 0.869 116.557 115.700 -0.020 0.000 2.589 14 S HA 0.313 4.783 4.470 -0.000 0.000 0.256 14 S C 0.693 175.281 174.600 -0.021 0.000 1.383 14 S CA -0.112 58.079 58.200 -0.016 0.000 0.983 14 S CB -0.006 63.184 63.200 -0.016 0.000 0.908 14 S HN 0.560 nan 8.310 nan 0.000 0.572 15 L N 0.758 121.972 121.223 -0.015 0.000 2.436 15 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 15 L C 1.590 178.446 176.870 -0.023 0.000 1.168 15 L CA 0.176 55.006 54.840 -0.016 0.000 0.815 15 L CB -0.219 41.836 42.059 -0.007 0.000 1.109 15 L HN 0.997 nan 8.230 nan 0.000 0.462 16 G N 0.512 109.294 108.800 -0.029 0.000 2.159 16 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.256 16 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.256 16 G C -0.036 174.836 174.900 -0.046 0.000 0.977 16 G CA -0.233 44.847 45.100 -0.033 0.000 0.652 16 G HN 0.650 nan 8.290 nan 0.000 0.531 17 D N -0.414 119.953 120.400 -0.055 0.000 2.294 17 D HA 0.427 5.067 4.640 -0.000 0.000 0.250 17 D C 0.572 176.814 176.300 -0.095 0.000 1.058 17 D CA -0.444 53.516 54.000 -0.067 0.000 0.950 17 D CB 0.871 41.633 40.800 -0.064 0.000 1.158 17 D HN 0.238 nan 8.370 nan 0.000 0.453 18 R N 1.858 122.296 120.500 -0.103 0.000 2.369 18 R HA 0.289 4.629 4.340 -0.000 0.000 0.310 18 R C -1.089 175.118 176.300 -0.156 0.000 1.141 18 R CA -0.451 55.568 56.100 -0.135 0.000 1.116 18 R CB -0.102 30.129 30.300 -0.116 0.000 1.135 18 R HN 0.144 nan 8.270 nan 0.000 0.529 19 V N 3.200 122.996 119.914 -0.197 0.000 2.775 19 V HA 0.211 4.330 4.120 -0.000 0.000 0.299 19 V C 0.413 176.345 176.094 -0.270 0.000 1.062 19 V CA 0.112 62.283 62.300 -0.215 0.000 1.063 19 V CB 1.645 33.324 31.823 -0.241 0.000 0.994 19 V HN 0.671 nan 8.190 nan 0.000 0.483 20 T N 3.632 118.046 114.554 -0.233 0.000 2.881 20 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 20 T C -0.646 173.916 174.700 -0.231 0.000 0.990 20 T CA -0.320 61.630 62.100 -0.249 0.000 0.976 20 T CB 1.486 70.251 68.868 -0.172 0.000 0.970 20 T HN 0.366 nan 8.240 nan 0.000 0.438 21 V N 3.885 123.608 119.914 -0.318 0.000 2.398 21 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 21 V C 0.223 176.271 176.094 -0.077 0.000 1.026 21 V CA -0.852 61.322 62.300 -0.210 0.000 0.868 21 V CB 1.565 33.204 31.823 -0.307 0.000 0.982 21 V HN 1.006 nan 8.190 nan 0.000 0.443 22 S N 3.837 119.598 115.700 0.101 0.000 2.454 22 S HA 0.627 5.097 4.470 -0.000 0.000 0.306 22 S C -0.479 174.317 174.600 0.326 0.000 1.100 22 S CA -0.624 57.710 58.200 0.224 0.000 1.087 22 S CB 1.437 64.697 63.200 0.100 0.000 1.019 22 S HN 0.761 nan 8.310 nan 0.000 0.480 23 c N 2.595 121.448 118.600 0.420 0.000 2.423 23 c HA 0.841 5.410 4.570 -0.000 0.000 0.378 23 c C -0.328 173.861 174.090 0.166 0.000 1.244 23 c CA -0.561 55.888 56.329 0.200 0.000 1.978 23 c CB 1.221 43.693 42.510 -0.062 0.000 2.252 23 c HN 1.058 nan 8.230 nan 0.000 0.526 24 R N 1.676 122.241 120.500 0.109 0.000 3.119 24 R HA 0.414 4.754 4.340 -0.000 0.000 0.294 24 R C -0.475 175.876 176.300 0.084 0.000 1.267 24 R CA -0.002 56.164 56.100 0.109 0.000 1.078 24 R CB 0.740 31.085 30.300 0.075 0.000 1.320 24 R HN 0.987 nan 8.270 nan 0.000 0.380 25 A N 1.281 124.169 122.820 0.112 0.000 2.325 25 A HA 0.198 4.518 4.320 -0.000 0.000 0.260 25 A C 0.972 178.591 177.584 0.058 0.000 1.133 25 A CA 0.463 52.543 52.037 0.072 0.000 0.801 25 A CB 0.321 19.375 19.000 0.090 0.000 1.092 25 A HN 0.774 nan 8.150 nan 0.000 0.504 26 S N -1.481 114.246 115.700 0.044 0.000 2.663 26 S HA 0.393 4.863 4.470 -0.000 0.000 0.243 26 S C -0.165 174.454 174.600 0.032 0.000 1.009 26 S CA 0.347 58.568 58.200 0.036 0.000 0.988 26 S CB -0.550 62.669 63.200 0.032 0.000 0.896 26 S HN 1.174 nan 8.310 nan 0.000 0.502 27 Q N -0.362 119.462 119.800 0.039 0.000 2.913 27 Q HA 0.147 4.487 4.340 -0.000 0.000 0.213 27 Q C -1.813 174.214 176.000 0.044 0.000 0.981 27 Q CA -0.741 55.082 55.803 0.033 0.000 1.133 27 Q CB -0.679 28.072 28.738 0.022 0.000 1.839 27 Q HN 0.048 nan 8.270 nan 0.000 0.540 28 D N 3.959 124.388 120.400 0.048 0.000 3.988 28 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 28 D C 0.784 177.120 176.300 0.061 0.000 1.147 28 D CA 1.273 55.313 54.000 0.067 0.000 0.749 28 D CB 0.503 41.330 40.800 0.045 0.000 1.190 28 D HN 0.592 nan 8.370 nan 0.000 0.621 29 I N 0.723 121.349 120.570 0.093 0.000 3.883 29 I HA 0.134 4.304 4.170 -0.000 0.000 0.326 29 I C 0.389 176.549 176.117 0.070 0.000 1.283 29 I CA -0.539 60.778 61.300 0.027 0.000 1.161 29 I CB -0.296 37.672 38.000 -0.054 0.000 1.012 29 I HN 0.430 nan 8.210 nan 0.000 0.421 30 R N 2.089 122.668 120.500 0.131 0.000 3.188 30 R HA -0.258 4.082 4.340 -0.000 0.000 0.247 30 R C 0.011 176.416 176.300 0.175 0.000 0.918 30 R CA 0.758 56.958 56.100 0.166 0.000 0.629 30 R CB -3.041 27.352 30.300 0.154 0.000 1.087 30 R HN 0.693 nan 8.270 nan 0.000 0.462 31 N N -2.531 116.210 118.700 0.069 0.000 2.927 31 N HA -0.253 4.487 4.740 -0.000 0.000 0.215 31 N C -0.554 174.578 175.510 -0.630 0.000 0.868 31 N CA 2.168 55.024 53.050 -0.322 0.000 1.075 31 N CB -1.037 37.013 38.487 -0.728 0.000 0.989 31 N HN 0.527 nan 8.380 nan 0.000 0.609 32 Y N 2.163 122.206 120.300 -0.429 0.000 2.525 32 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 32 Y C 0.844 176.487 175.900 -0.429 0.000 1.248 32 Y CA 0.571 58.492 58.100 -0.299 0.000 1.882 32 Y CB -0.166 38.196 38.460 -0.164 0.000 1.811 32 Y HN 0.183 nan 8.280 nan 0.000 0.434 33 L N 2.927 123.889 121.223 -0.435 0.000 2.445 33 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 33 L C -1.683 174.958 176.870 -0.381 0.000 0.974 33 L CA -0.550 53.975 54.840 -0.526 0.000 0.822 33 L CB 2.249 43.761 42.059 -0.912 0.000 1.339 33 L HN 0.338 nan 8.230 nan 0.000 0.409 34 N N 2.821 121.293 118.700 -0.381 0.000 2.321 34 N HA 0.524 5.264 4.740 -0.000 0.000 0.290 34 N C -1.874 173.401 175.510 -0.391 0.000 1.212 34 N CA -0.290 52.609 53.050 -0.251 0.000 0.767 34 N CB 1.692 40.112 38.487 -0.113 0.000 1.494 34 N HN 0.528 nan 8.380 nan 0.000 0.479 35 W N 0.437 121.588 121.300 -0.247 0.000 2.736 35 W HA 0.525 5.185 4.660 -0.000 0.000 0.335 35 W C -0.837 175.552 176.519 -0.216 0.000 1.059 35 W CA -0.443 56.851 57.345 -0.085 0.000 1.226 35 W CB 1.018 30.509 29.460 0.053 0.000 1.416 35 W HN 0.353 nan 8.180 nan 0.000 0.505 36 Y N 0.895 121.467 120.300 0.452 0.000 2.499 36 Y HA 0.379 4.929 4.550 -0.000 0.000 0.347 36 Y C -0.149 175.816 175.900 0.108 0.000 0.987 36 Y CA -1.472 56.750 58.100 0.204 0.000 1.044 36 Y CB 2.082 40.549 38.460 0.012 0.000 1.245 36 Y HN 0.329 nan 8.280 nan 0.000 0.461 37 Q N 2.685 122.494 119.800 0.014 0.000 2.333 37 Q HA 0.311 4.651 4.340 -0.000 0.000 0.265 37 Q C -1.275 174.550 176.000 -0.292 0.000 0.989 37 Q CA -0.942 54.633 55.803 -0.380 0.000 0.842 37 Q CB 1.544 30.006 28.738 -0.458 0.000 1.262 37 Q HN 0.790 nan 8.270 nan 0.000 0.451 38 Q N 4.549 124.205 119.800 -0.239 0.000 2.456 38 Q HA 0.190 4.529 4.340 -0.000 0.000 0.234 38 Q C -0.603 175.323 176.000 -0.123 0.000 1.061 38 Q CA -0.628 55.055 55.803 -0.200 0.000 0.896 38 Q CB 0.687 29.358 28.738 -0.113 0.000 1.233 38 Q HN 0.415 nan 8.270 nan 0.000 0.506 39 K N 3.608 123.942 120.400 -0.111 0.000 2.323 39 K HA -0.045 4.275 4.320 -0.000 0.000 0.259 39 K C -1.764 174.833 176.600 -0.006 0.000 0.993 39 K CA -0.955 55.304 56.287 -0.047 0.000 0.866 39 K CB -0.084 32.402 32.500 -0.024 0.000 0.997 39 K HN 0.466 nan 8.250 nan 0.000 0.524 40 P HA -0.098 nan 4.420 nan 0.000 0.217 40 P C -0.287 177.036 177.300 0.039 0.000 1.154 40 P CA 1.129 64.248 63.100 0.032 0.000 0.841 40 P CB -0.018 31.701 31.700 0.033 0.000 0.788 41 D N -0.521 119.901 120.400 0.036 0.000 2.941 41 D HA 0.139 4.779 4.640 -0.000 0.000 0.236 41 D C 1.247 177.586 176.300 0.064 0.000 1.147 41 D CA 0.141 54.168 54.000 0.045 0.000 0.975 41 D CB -1.603 39.221 40.800 0.040 0.000 1.162 41 D HN 0.119 nan 8.370 nan 0.000 0.444 42 G N -0.246 108.600 108.800 0.077 0.000 2.327 42 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.297 42 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.297 42 G C 0.656 175.672 174.900 0.194 0.000 0.994 42 G CA 1.117 46.297 45.100 0.134 0.000 0.735 42 G HN 0.679 nan 8.290 nan 0.000 0.518 43 T N -1.628 112.987 114.554 0.103 0.000 2.814 43 T HA 0.599 4.949 4.350 -0.000 0.000 0.284 43 T C -0.081 174.557 174.700 -0.104 0.000 0.998 43 T CA 0.130 62.289 62.100 0.098 0.000 0.935 43 T CB 1.350 70.263 68.868 0.075 0.000 1.167 43 T HN 0.519 nan 8.240 nan 0.000 0.545 44 V N 2.527 122.325 119.914 -0.193 0.000 2.612 44 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 44 V C -0.503 175.354 176.094 -0.397 0.000 1.059 44 V CA -0.871 61.086 62.300 -0.573 0.000 0.886 44 V CB 1.984 32.948 31.823 -1.431 0.000 1.007 44 V HN 0.778 nan 8.190 nan 0.000 0.426 45 K N 3.454 123.699 120.400 -0.258 0.000 2.182 45 K HA 0.531 4.851 4.320 -0.000 0.000 0.262 45 K C -1.123 175.547 176.600 0.118 0.000 0.957 45 K CA -0.719 55.538 56.287 -0.051 0.000 0.842 45 K CB 2.192 34.661 32.500 -0.052 0.000 1.099 45 K HN 0.528 nan 8.250 nan 0.000 0.438 46 F N 4.712 124.705 119.950 0.072 0.000 2.421 46 F HA 0.174 4.701 4.527 -0.000 0.000 0.358 46 F C 0.210 176.010 175.800 0.001 0.000 1.115 46 F CA -0.347 57.737 58.000 0.140 0.000 1.160 46 F CB 0.204 39.331 39.000 0.211 0.000 1.123 46 F HN 0.480 nan 8.300 nan 0.000 0.508 47 L N 5.242 126.242 121.223 -0.372 0.000 2.379 47 L HA 0.340 4.680 4.340 -0.000 0.000 0.190 47 L C 0.004 176.591 176.870 -0.473 0.000 1.111 47 L CA 0.272 54.897 54.840 -0.358 0.000 0.820 47 L CB 0.024 42.037 42.059 -0.076 0.000 1.046 47 L HN 0.364 nan 8.230 nan 0.000 0.485 48 I N -0.787 119.563 120.570 -0.366 0.000 2.608 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 48 I C -1.263 174.761 176.117 -0.155 0.000 1.049 48 I CA -0.892 60.277 61.300 -0.219 0.000 1.063 48 I CB 2.087 40.087 38.000 0.001 0.000 1.248 48 I HN 0.004 nan 8.210 nan 0.000 0.424 49 Y N 3.495 123.684 120.300 -0.185 0.000 2.485 49 Y HA 0.558 5.108 4.550 -0.000 0.000 0.345 49 Y C -0.229 175.705 175.900 0.057 0.000 0.998 49 Y CA -1.727 56.371 58.100 -0.004 0.000 1.059 49 Y CB 0.672 39.251 38.460 0.198 0.000 1.234 49 Y HN 0.593 nan 8.280 nan 0.000 0.461 50 Y N 3.205 123.442 120.300 -0.106 0.000 3.125 50 Y HA -0.340 4.210 4.550 -0.000 0.000 0.200 50 Y C 0.838 176.607 175.900 -0.217 0.000 1.373 50 Y CA 1.490 59.439 58.100 -0.252 0.000 1.180 50 Y CB -1.621 36.654 38.460 -0.309 0.000 1.381 50 Y HN 1.156 nan 8.280 nan 0.000 0.501 51 T N -2.694 111.718 114.554 -0.236 0.000 13.029 51 T HA -0.361 3.988 4.350 -0.000 0.000 0.417 51 T C 0.918 175.635 174.700 0.029 0.000 1.457 51 T CA 2.819 64.875 62.100 -0.074 0.000 2.388 51 T CB -1.711 67.098 68.868 -0.098 0.000 2.799 51 T HN 1.321 nan 8.240 nan 0.000 0.661 52 S N 0.728 116.392 115.700 -0.059 0.000 2.787 52 S HA 0.307 4.776 4.470 -0.000 0.000 0.255 52 S C 0.232 174.747 174.600 -0.142 0.000 1.051 52 S CA -0.664 57.498 58.200 -0.062 0.000 1.124 52 S CB 0.516 63.694 63.200 -0.037 0.000 1.104 52 S HN 0.514 nan 8.310 nan 0.000 0.623 53 R N 1.918 122.240 120.500 -0.297 0.000 2.370 53 R HA 0.355 4.695 4.340 -0.000 0.000 0.309 53 R C -0.502 175.606 176.300 -0.321 0.000 1.059 53 R CA -0.103 55.742 56.100 -0.425 0.000 0.981 53 R CB 0.213 29.908 30.300 -1.008 0.000 0.972 53 R HN 0.405 nan 8.270 nan 0.000 0.437 54 L N 2.861 123.992 121.223 -0.154 0.000 2.331 54 L HA 0.093 4.433 4.340 -0.000 0.000 0.278 54 L C 0.851 177.687 176.870 -0.056 0.000 1.106 54 L CA -0.494 54.280 54.840 -0.110 0.000 0.824 54 L CB 0.904 42.913 42.059 -0.083 0.000 1.142 54 L HN 0.416 nan 8.230 nan 0.000 0.443 55 Q N 6.352 126.079 119.800 -0.122 0.000 2.361 55 Q HA 0.141 4.481 4.340 -0.000 0.000 0.276 55 Q C -2.234 173.724 176.000 -0.071 0.000 1.022 55 Q CA -0.980 54.763 55.803 -0.099 0.000 0.898 55 Q CB 0.623 29.182 28.738 -0.299 0.000 1.246 55 Q HN 0.204 nan 8.270 nan 0.000 0.410 56 P HA 0.076 nan 4.420 nan 0.000 0.268 56 P C 0.209 177.473 177.300 -0.060 0.000 1.204 56 P CA 0.959 64.041 63.100 -0.030 0.000 0.768 56 P CB 0.962 32.660 31.700 -0.004 0.000 0.842 57 G N 1.643 110.403 108.800 -0.067 0.000 2.349 57 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.213 57 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.213 57 G C -0.005 174.819 174.900 -0.128 0.000 1.044 57 G CA -0.051 45.000 45.100 -0.082 0.000 0.633 57 G HN 0.555 nan 8.290 nan 0.000 0.506 58 V N 4.819 124.624 119.914 -0.182 0.000 2.617 58 V HA 0.317 4.436 4.120 -0.000 0.000 0.304 58 V C -0.924 175.031 176.094 -0.231 0.000 1.040 58 V CA -0.110 62.005 62.300 -0.308 0.000 1.149 58 V CB 0.712 32.309 31.823 -0.377 0.000 0.914 58 V HN 0.451 nan 8.190 nan 0.000 0.487 59 P HA 0.078 nan 4.420 nan 0.000 0.267 59 P C 0.933 178.259 177.300 0.043 0.000 1.209 59 P CA 0.029 63.093 63.100 -0.059 0.000 0.763 59 P CB 0.839 32.547 31.700 0.014 0.000 0.816 60 S N 3.845 119.562 115.700 0.028 0.000 2.462 60 S HA -0.277 4.193 4.470 -0.000 0.000 0.251 60 S C 1.420 176.065 174.600 0.074 0.000 1.018 60 S CA 1.339 59.562 58.200 0.038 0.000 0.988 60 S CB -0.944 62.265 63.200 0.014 0.000 0.766 60 S HN 0.696 nan 8.310 nan 0.000 0.504 61 R N -0.622 119.956 120.500 0.131 0.000 2.319 61 R HA 0.325 4.665 4.340 -0.000 0.000 0.204 61 R C -0.179 176.166 176.300 0.074 0.000 0.954 61 R CA -0.121 56.030 56.100 0.085 0.000 1.066 61 R CB -0.327 30.005 30.300 0.053 0.000 0.991 61 R HN 0.342 nan 8.270 nan 0.000 0.486 62 F N 1.465 121.360 119.950 -0.091 0.000 2.403 62 F HA 0.494 5.021 4.527 -0.000 0.000 0.326 62 F C 0.474 176.193 175.800 -0.134 0.000 1.099 62 F CA -0.440 57.484 58.000 -0.125 0.000 1.036 62 F CB 1.549 40.482 39.000 -0.112 0.000 1.336 62 F HN 0.174 nan 8.300 nan 0.000 0.497 63 S N -0.827 114.873 115.700 0.000 0.000 2.744 63 S HA 0.508 4.978 4.470 -0.000 0.000 0.310 63 S C -1.005 173.512 174.600 -0.138 0.000 0.896 63 S CA -0.876 57.286 58.200 -0.062 0.000 0.807 63 S CB 0.014 63.168 63.200 -0.076 0.000 1.007 63 S HN 1.030 nan 8.310 nan 0.000 0.483 64 G N 0.929 109.676 108.800 -0.089 0.000 2.461 64 G HA2 0.810 4.770 3.960 -0.000 0.000 0.329 64 G HA3 0.810 4.770 3.960 -0.000 0.000 0.329 64 G C -0.658 174.242 174.900 0.000 0.000 1.170 64 G CA -0.773 44.290 45.100 -0.061 0.000 0.935 64 G HN 1.133 nan 8.290 nan 0.000 0.492 65 S N -1.988 113.757 115.700 0.075 0.000 2.625 65 S HA 0.918 5.388 4.470 -0.000 0.000 0.271 65 S C 0.079 174.722 174.600 0.071 0.000 1.161 65 S CA 0.217 58.441 58.200 0.041 0.000 0.820 65 S CB 1.621 64.805 63.200 -0.026 0.000 1.137 65 S HN 2.268 nan 8.310 nan 0.000 0.470 66 G N 0.561 109.329 108.800 -0.052 0.000 2.434 66 G HA2 0.379 4.339 3.960 -0.000 0.000 0.671 66 G HA3 0.379 4.339 3.960 -0.000 0.000 0.671 66 G C -0.678 174.048 174.900 -0.290 0.000 1.280 66 G CA 0.024 44.969 45.100 -0.259 0.000 0.975 66 G HN 1.602 nan 8.290 nan 0.000 0.510 67 S N -1.320 114.025 115.700 -0.591 0.000 2.714 67 S HA 0.708 5.178 4.470 -0.000 0.000 0.297 67 S C 0.725 175.104 174.600 -0.368 0.000 0.993 67 S CA 1.328 59.346 58.200 -0.304 0.000 0.844 67 S CB 0.676 63.812 63.200 -0.106 0.000 1.043 67 S HN 3.204 nan 8.310 nan 0.000 0.457 68 G N 2.552 111.289 108.800 -0.105 0.000 2.742 68 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.255 68 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.255 68 G C 0.450 175.365 174.900 0.024 0.000 1.322 68 G CA 0.846 45.916 45.100 -0.050 0.000 0.967 68 G HN 2.101 nan 8.290 nan 0.000 0.556 69 T N -1.997 112.521 114.554 -0.061 0.000 3.288 69 T HA 0.560 4.910 4.350 -0.000 0.000 0.293 69 T C -0.669 174.032 174.700 0.003 0.000 1.008 69 T CA 0.819 62.969 62.100 0.082 0.000 0.929 69 T CB 0.672 69.579 68.868 0.065 0.000 1.152 69 T HN 0.439 nan 8.240 nan 0.000 0.517 70 D N 1.446 121.673 120.400 -0.287 0.000 2.346 70 D HA 0.403 5.042 4.640 -0.000 0.000 0.255 70 D C -1.174 174.923 176.300 -0.338 0.000 1.276 70 D CA -0.342 53.550 54.000 -0.179 0.000 0.941 70 D CB 0.477 41.195 40.800 -0.137 0.000 1.199 70 D HN 0.315 nan 8.370 nan 0.000 0.537 71 Y N 0.385 120.734 120.300 0.081 0.000 2.496 71 Y HA 0.721 5.270 4.550 -0.000 0.000 0.331 71 Y C 0.683 176.779 175.900 0.326 0.000 1.140 71 Y CA -0.966 57.232 58.100 0.164 0.000 1.166 71 Y CB 1.892 40.439 38.460 0.145 0.000 1.249 71 Y HN 0.149 nan 8.280 nan 0.000 0.479 72 S N 1.219 117.191 115.700 0.452 0.000 2.548 72 S HA 0.481 4.951 4.470 -0.000 0.000 0.278 72 S C -1.864 172.591 174.600 -0.241 0.000 1.150 72 S CA -0.867 57.455 58.200 0.204 0.000 0.907 72 S CB 1.276 64.505 63.200 0.048 0.000 1.108 72 S HN 0.595 nan 8.310 nan 0.000 0.459 73 L N 2.365 123.069 121.223 -0.864 0.000 2.350 73 L HA 0.790 5.129 4.340 -0.000 0.000 0.275 73 L C -0.500 176.000 176.870 -0.617 0.000 1.099 73 L CA 0.605 54.853 54.840 -0.987 0.000 0.808 73 L CB 1.171 42.321 42.059 -1.515 0.000 1.149 73 L HN 0.941 nan 8.230 nan 0.000 0.442 74 T N 5.727 119.984 114.554 -0.496 0.000 2.890 74 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 74 T C -0.078 174.338 174.700 -0.474 0.000 0.993 74 T CA -0.138 61.720 62.100 -0.404 0.000 0.979 74 T CB 0.601 69.308 68.868 -0.269 0.000 0.967 74 T HN 0.448 nan 8.240 nan 0.000 0.441 75 I N 3.702 123.952 120.570 -0.534 0.000 2.316 75 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 75 I C 0.233 176.130 176.117 -0.368 0.000 1.107 75 I CA -0.877 60.046 61.300 -0.627 0.000 1.219 75 I CB 0.100 37.656 38.000 -0.739 0.000 1.455 75 I HN 0.514 nan 8.210 nan 0.000 0.498 76 N N 6.663 125.200 118.700 -0.272 0.000 2.395 76 N HA -0.073 4.667 4.740 -0.000 0.000 0.246 76 N C 0.309 175.739 175.510 -0.134 0.000 1.246 76 N CA 0.334 53.284 53.050 -0.166 0.000 0.879 76 N CB 0.286 38.703 38.487 -0.116 0.000 1.098 76 N HN 0.657 nan 8.380 nan 0.000 0.444 77 N N 0.115 118.754 118.700 -0.101 0.000 2.777 77 N HA -0.256 4.484 4.740 -0.000 0.000 0.301 77 N C -0.146 175.322 175.510 -0.070 0.000 1.107 77 N CA 0.054 53.061 53.050 -0.072 0.000 0.790 77 N CB -0.802 37.657 38.487 -0.047 0.000 0.980 77 N HN 0.437 nan 8.380 nan 0.000 0.584 78 L N 0.360 121.531 121.223 -0.086 0.000 2.510 78 L HA -0.003 4.337 4.340 -0.000 0.000 0.300 78 L C 0.595 177.451 176.870 -0.023 0.000 1.283 78 L CA 1.024 55.820 54.840 -0.073 0.000 0.834 78 L CB 0.024 42.038 42.059 -0.074 0.000 1.085 78 L HN 0.593 nan 8.230 nan 0.000 0.545 79 E N 0.889 121.093 120.200 0.007 0.000 2.321 79 E HA 0.087 4.437 4.350 -0.000 0.000 0.278 79 E C -0.221 176.406 176.600 0.045 0.000 0.902 79 E CA -0.598 55.820 56.400 0.029 0.000 0.758 79 E CB 1.764 31.493 29.700 0.047 0.000 1.213 79 E HN 0.582 nan 8.360 nan 0.000 0.426 80 Q N 2.134 121.955 119.800 0.035 0.000 2.250 80 Q HA -0.273 4.066 4.340 -0.000 0.000 0.215 80 Q C 0.813 176.846 176.000 0.055 0.000 1.002 80 Q CA 2.521 58.347 55.803 0.039 0.000 0.910 80 Q CB -0.083 28.673 28.738 0.030 0.000 0.939 80 Q HN 0.618 nan 8.270 nan 0.000 0.416 81 E N -1.272 118.967 120.200 0.064 0.000 2.296 81 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 81 E C -0.130 176.543 176.600 0.122 0.000 1.143 81 E CA 0.373 56.817 56.400 0.074 0.000 1.145 81 E CB 0.265 29.999 29.700 0.057 0.000 1.215 81 E HN 0.340 nan 8.360 nan 0.000 0.447 82 D N 0.305 120.796 120.400 0.152 0.000 2.498 82 D HA 0.085 4.725 4.640 -0.000 0.000 0.223 82 D C 0.599 177.050 176.300 0.252 0.000 1.125 82 D CA -0.249 53.907 54.000 0.261 0.000 0.835 82 D CB 0.619 41.556 40.800 0.229 0.000 1.086 82 D HN 0.151 nan 8.370 nan 0.000 0.510 83 I N 1.571 122.232 120.570 0.151 0.000 3.094 83 I HA 0.272 4.441 4.170 -0.000 0.000 0.291 83 I C 1.499 177.689 176.117 0.121 0.000 1.250 83 I CA 1.122 62.502 61.300 0.134 0.000 1.401 83 I CB -0.385 37.663 38.000 0.079 0.000 1.343 83 I HN 0.144 nan 8.210 nan 0.000 0.599 84 G N 4.324 113.194 108.800 0.117 0.000 2.357 84 G HA2 0.161 4.121 3.960 -0.000 0.000 0.289 84 G HA3 0.161 4.121 3.960 -0.000 0.000 0.289 84 G C -1.191 173.745 174.900 0.060 0.000 1.302 84 G CA -0.780 44.333 45.100 0.023 0.000 0.936 84 G HN 0.608 nan 8.290 nan 0.000 0.513 85 T N 0.950 115.505 114.554 0.002 0.000 2.791 85 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 85 T C -1.154 173.597 174.700 0.086 0.000 0.999 85 T CA -0.118 62.037 62.100 0.092 0.000 0.952 85 T CB 0.935 69.875 68.868 0.119 0.000 0.938 85 T HN 0.414 nan 8.240 nan 0.000 0.444 86 Y N 2.485 122.868 120.300 0.139 0.000 2.313 86 Y HA 0.580 5.130 4.550 -0.000 0.000 0.332 86 Y C -0.059 176.006 175.900 0.274 0.000 1.071 86 Y CA -1.121 57.157 58.100 0.297 0.000 1.169 86 Y CB 0.512 39.126 38.460 0.257 0.000 1.192 86 Y HN 0.522 nan 8.280 nan 0.000 0.487 87 F N 1.263 121.459 119.950 0.409 0.000 2.557 87 F HA 0.659 5.186 4.527 -0.000 0.000 0.336 87 F C -0.230 175.798 175.800 0.381 0.000 1.058 87 F CA -1.678 56.537 58.000 0.359 0.000 0.988 87 F CB 1.491 40.664 39.000 0.289 0.000 1.275 87 F HN 0.499 nan 8.300 nan 0.000 0.488 88 c N 1.029 119.813 118.600 0.305 0.000 2.919 88 c HA 0.454 5.023 4.570 -0.000 0.000 0.337 88 c C -0.846 173.168 174.090 -0.128 0.000 1.039 88 c CA -0.922 55.235 56.329 -0.288 0.000 1.373 88 c CB 0.272 42.073 42.510 -1.181 0.000 1.843 88 c HN 0.819 nan 8.230 nan 0.000 0.493 89 Q N 3.060 122.844 119.800 -0.027 0.000 2.267 89 Q HA 0.454 4.794 4.340 -0.000 0.000 0.255 89 Q C 0.040 175.808 176.000 -0.386 0.000 0.923 89 Q CA 0.305 55.901 55.803 -0.344 0.000 0.925 89 Q CB 1.499 29.690 28.738 -0.910 0.000 1.195 89 Q HN 0.935 nan 8.270 nan 0.000 0.417 90 Q N 1.960 121.545 119.800 -0.357 0.000 2.308 90 Q HA 0.622 4.962 4.340 -0.000 0.000 0.207 90 Q C 0.118 175.854 176.000 -0.440 0.000 1.035 90 Q CA -0.074 55.521 55.803 -0.347 0.000 1.008 90 Q CB 0.650 29.256 28.738 -0.220 0.000 1.168 90 Q HN 0.699 nan 8.270 nan 0.000 0.565 91 G N -0.483 108.059 108.800 -0.431 0.000 5.542 91 G HA2 0.015 3.975 3.960 -0.000 0.000 0.207 91 G HA3 0.015 3.975 3.960 -0.000 0.000 0.207 91 G C -0.169 174.452 174.900 -0.464 0.000 0.764 91 G CA 0.117 44.713 45.100 -0.839 0.000 0.692 91 G HN 0.586 nan 8.290 nan 0.000 0.330 92 N N 0.250 118.843 118.700 -0.177 0.000 2.319 92 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 92 N C 0.505 175.996 175.510 -0.032 0.000 1.042 92 N CA 1.152 54.075 53.050 -0.212 0.000 0.879 92 N CB 0.580 38.962 38.487 -0.175 0.000 1.052 92 N HN -0.008 nan 8.380 nan 0.000 0.446 93 T N 3.531 118.135 114.554 0.084 0.000 2.842 93 T HA 0.380 4.730 4.350 -0.000 0.000 0.308 93 T C -2.785 172.004 174.700 0.148 0.000 1.041 93 T CA -1.330 60.830 62.100 0.099 0.000 0.964 93 T CB 1.842 70.721 68.868 0.019 0.000 0.972 93 T HN 0.201 nan 8.240 nan 0.000 0.460 94 P HA 0.163 nan 4.420 nan 0.000 0.269 94 P C -2.600 174.617 177.300 -0.138 0.000 1.217 94 P CA -1.170 61.692 63.100 -0.396 0.000 0.783 94 P CB -0.235 30.872 31.700 -0.988 0.000 0.898 95 P HA 0.051 nan 4.420 nan 0.000 0.276 95 P C -0.168 177.146 177.300 0.024 0.000 1.230 95 P CA -0.158 62.896 63.100 -0.078 0.000 0.776 95 P CB 0.412 32.261 31.700 0.248 0.000 0.888 96 W N 1.945 123.061 121.300 -0.307 0.000 2.209 96 W HA 0.210 4.870 4.660 -0.000 0.000 0.344 96 W C 0.446 176.906 176.519 -0.098 0.000 1.285 96 W CA -0.468 56.676 57.345 -0.334 0.000 1.267 96 W CB 0.212 29.305 29.460 -0.610 0.000 1.167 96 W HN 0.305 nan 8.180 nan 0.000 0.574 97 T N 0.154 114.774 114.554 0.109 0.000 2.971 97 T HA 0.481 4.830 4.350 -0.000 0.000 0.304 97 T C -0.871 173.884 174.700 0.091 0.000 1.038 97 T CA -1.064 61.149 62.100 0.188 0.000 1.007 97 T CB 0.892 69.862 68.868 0.171 0.000 1.055 97 T HN 0.105 nan 8.240 nan 0.000 0.451 98 F N 1.117 121.182 119.950 0.192 0.000 2.380 98 F HA 0.728 5.255 4.527 -0.000 0.000 0.319 98 F C 1.574 177.476 175.800 0.169 0.000 1.113 98 F CA -0.353 57.767 58.000 0.200 0.000 1.056 98 F CB 0.336 39.515 39.000 0.298 0.000 1.289 98 F HN 0.899 nan 8.300 nan 0.000 0.515 99 G N -0.256 108.762 108.800 0.363 0.000 2.580 99 G HA2 0.387 4.347 3.960 -0.000 0.000 0.225 99 G HA3 0.387 4.347 3.960 -0.000 0.000 0.225 99 G C 0.862 175.874 174.900 0.185 0.000 1.521 99 G CA -0.087 45.125 45.100 0.188 0.000 1.068 99 G HN 0.892 nan 8.290 nan 0.000 0.564 100 G N -1.988 106.829 108.800 0.028 0.000 3.228 100 G HA2 0.540 4.500 3.960 -0.000 0.000 0.245 100 G HA3 0.540 4.500 3.960 -0.000 0.000 0.245 100 G C 0.708 175.405 174.900 -0.338 0.000 1.051 100 G CA 0.825 45.896 45.100 -0.048 0.000 0.809 100 G HN 1.950 nan 8.290 nan 0.000 0.531 101 G N -0.583 107.909 108.800 -0.512 0.000 2.767 101 G HA2 0.081 4.040 3.960 -0.000 0.000 0.686 101 G HA3 0.081 4.040 3.960 -0.000 0.000 0.686 101 G C -0.409 174.344 174.900 -0.246 0.000 1.213 101 G CA -0.242 44.415 45.100 -0.739 0.000 0.803 101 G HN 0.642 nan 8.290 nan 0.000 0.603 102 T N 2.375 116.876 114.554 -0.088 0.000 3.241 102 T HA 0.346 4.695 4.350 -0.000 0.000 0.387 102 T C 0.520 175.253 174.700 0.054 0.000 1.451 102 T CA -0.471 61.633 62.100 0.008 0.000 1.363 102 T CB 0.768 69.669 68.868 0.056 0.000 1.074 102 T HN 0.770 nan 8.240 nan 0.000 0.598 103 K N 3.156 123.568 120.400 0.020 0.000 2.437 103 K HA 0.077 4.397 4.320 -0.000 0.000 0.277 103 K C -0.237 176.406 176.600 0.072 0.000 1.073 103 K CA -0.301 56.020 56.287 0.057 0.000 1.105 103 K CB 0.090 32.611 32.500 0.035 0.000 0.881 103 K HN 0.299 nan 8.250 nan 0.000 0.475 104 L N 4.571 125.866 121.223 0.120 0.000 2.275 104 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 104 L C -0.219 176.696 176.870 0.075 0.000 1.046 104 L CA 0.397 55.293 54.840 0.093 0.000 0.805 104 L CB 1.267 43.412 42.059 0.144 0.000 1.193 104 L HN 0.810 nan 8.230 nan 0.000 0.426 105 E N 3.749 123.974 120.200 0.043 0.000 3.371 105 E HA 0.553 4.903 4.350 -0.000 0.000 0.263 105 E C -1.134 175.481 176.600 0.025 0.000 0.652 105 E CA -0.811 55.610 56.400 0.036 0.000 1.779 105 E CB 1.107 30.823 29.700 0.027 0.000 1.956 105 E HN 0.404 nan 8.360 nan 0.000 0.401 106 I N 2.437 123.017 120.570 0.018 0.000 2.602 106 I HA 0.070 4.240 4.170 -0.000 0.000 0.274 106 I C -0.981 175.140 176.117 0.007 0.000 1.191 106 I CA -0.414 60.892 61.300 0.011 0.000 1.068 106 I CB 1.170 39.179 38.000 0.015 0.000 1.274 106 I HN 0.483 nan 8.210 nan 0.000 0.485 107 K N 2.986 123.387 120.400 0.002 0.000 2.527 107 K HA 0.334 4.654 4.320 -0.000 0.000 0.278 107 K C 0.701 177.301 176.600 0.001 0.000 0.981 107 K CA -0.239 56.049 56.287 0.001 0.000 1.009 107 K CB 0.297 32.795 32.500 -0.004 0.000 0.895 107 K HN 0.537 nan 8.250 nan 0.000 0.493 108 R N 1.383 121.885 120.500 0.002 0.000 2.531 108 R HA 0.207 4.547 4.340 -0.000 0.000 0.273 108 R C 0.736 177.036 176.300 0.001 0.000 0.974 108 R CA 1.081 57.183 56.100 0.002 0.000 1.088 108 R CB -1.177 29.124 30.300 0.002 0.000 0.880 108 R HN 1.092 nan 8.270 nan 0.000 0.426 1003 Q N -0.111 119.587 119.800 -0.170 0.000 2.641 1003 Q HA -0.319 4.021 4.340 -0.000 0.000 0.457 1003 Q C 0.556 176.352 176.000 -0.340 0.000 0.650 1003 Q CA 2.747 58.393 55.803 -0.261 0.000 1.012 1003 Q CB -0.798 27.795 28.738 -0.242 0.000 1.669 1003 Q HN 0.661 nan 8.270 nan 0.000 1.079 1004 L N 2.151 123.045 121.223 -0.547 0.000 2.565 1004 L HA 0.002 4.342 4.340 -0.000 0.000 0.275 1004 L C 0.010 176.720 176.870 -0.266 0.000 1.137 1004 L CA 0.190 54.811 54.840 -0.364 0.000 0.915 1004 L CB 0.262 42.092 42.059 -0.381 0.000 1.232 1004 L HN 0.339 nan 8.230 nan 0.000 0.473 1005 Q N 3.957 123.637 119.800 -0.199 0.000 2.372 1005 Q HA 0.252 4.592 4.340 -0.000 0.000 0.259 1005 Q C -0.586 175.332 176.000 -0.136 0.000 0.993 1005 Q CA -0.270 55.444 55.803 -0.147 0.000 0.854 1005 Q CB 1.202 29.866 28.738 -0.124 0.000 1.231 1005 Q HN 0.500 nan 8.270 nan 0.000 0.462 1006 Q N 0.950 120.679 119.800 -0.118 0.000 2.308 1006 Q HA 0.360 4.700 4.340 -0.000 0.000 0.207 1006 Q C 0.215 176.177 176.000 -0.063 0.000 1.035 1006 Q CA -0.112 55.631 55.803 -0.100 0.000 1.008 1006 Q CB 1.011 29.686 28.738 -0.104 0.000 1.168 1006 Q HN 0.868 nan 8.270 nan 0.000 0.565 1007 S N -0.940 114.742 115.700 -0.030 0.000 2.484 1007 S HA 0.446 4.916 4.470 -0.000 0.000 0.256 1007 S C 0.316 174.902 174.600 -0.022 0.000 1.223 1007 S CA -0.254 57.935 58.200 -0.017 0.000 1.002 1007 S CB 0.304 63.510 63.200 0.010 0.000 1.043 1007 S HN 0.658 nan 8.310 nan 0.000 0.517 1008 G N 0.279 109.070 108.800 -0.015 0.000 2.461 1008 G HA2 0.600 4.560 3.960 -0.000 0.000 0.329 1008 G HA3 0.600 4.560 3.960 -0.000 0.000 0.329 1008 G C -2.857 172.031 174.900 -0.020 0.000 1.170 1008 G CA -2.018 43.071 45.100 -0.019 0.000 0.935 1008 G HN 0.667 nan 8.290 nan 0.000 0.492 1009 P HA 0.120 nan 4.420 nan 0.000 0.267 1009 P C -0.559 176.730 177.300 -0.018 0.000 1.209 1009 P CA 0.321 63.410 63.100 -0.017 0.000 0.763 1009 P CB 1.313 33.005 31.700 -0.013 0.000 0.816 1010 E N 2.124 122.309 120.200 -0.025 0.000 2.227 1010 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 1010 E C -0.623 175.963 176.600 -0.023 0.000 0.990 1010 E CA -0.906 55.475 56.400 -0.032 0.000 0.856 1010 E CB 1.596 31.263 29.700 -0.055 0.000 1.159 1010 E HN 0.293 nan 8.360 nan 0.000 0.401 1011 L N 1.556 122.766 121.223 -0.022 0.000 2.541 1011 L HA 0.301 4.641 4.340 -0.000 0.000 0.266 1011 L C -1.481 175.377 176.870 -0.019 0.000 0.966 1011 L CA -0.607 54.224 54.840 -0.015 0.000 0.871 1011 L CB 1.490 43.545 42.059 -0.008 0.000 1.232 1011 L HN 0.252 nan 8.230 nan 0.000 0.408 1012 V N 2.971 122.873 119.914 -0.020 0.000 2.960 1012 V HA 0.557 4.677 4.120 -0.000 0.000 0.315 1012 V C -0.133 175.952 176.094 -0.014 0.000 1.087 1012 V CA -1.121 61.165 62.300 -0.022 0.000 0.982 1012 V CB 2.082 33.884 31.823 -0.035 0.000 1.039 1012 V HN 0.644 nan 8.190 nan 0.000 0.437 1013 K N 2.396 122.787 120.400 -0.015 0.000 2.258 1013 K HA 0.355 4.675 4.320 -0.000 0.000 0.284 1013 K C -2.525 174.069 176.600 -0.010 0.000 1.051 1013 K CA -1.792 54.490 56.287 -0.010 0.000 0.923 1013 K CB 0.862 33.356 32.500 -0.010 0.000 1.046 1013 K HN 0.387 nan 8.250 nan 0.000 0.474 1014 P HA -0.108 nan 4.420 nan 0.000 0.238 1014 P C -0.048 177.249 177.300 -0.005 0.000 1.090 1014 P CA 1.133 64.233 63.100 -0.001 0.000 0.944 1014 P CB 0.088 31.790 31.700 0.004 0.000 0.881 1015 G N 1.713 110.507 108.800 -0.010 0.000 2.234 1015 G HA2 0.111 4.071 3.960 -0.000 0.000 0.153 1015 G HA3 0.111 4.071 3.960 -0.000 0.000 0.153 1015 G C 0.052 174.940 174.900 -0.020 0.000 1.013 1015 G CA -0.090 45.002 45.100 -0.012 0.000 0.712 1015 G HN 0.770 nan 8.290 nan 0.000 0.491 1016 A N 0.133 122.937 122.820 -0.026 0.000 2.337 1016 A HA 0.918 5.237 4.320 -0.000 0.000 0.331 1016 A C 0.420 177.975 177.584 -0.049 0.000 1.137 1016 A CA 0.249 52.265 52.037 -0.035 0.000 0.807 1016 A CB 1.373 20.354 19.000 -0.033 0.000 1.250 1016 A HN 0.823 nan 8.150 nan 0.000 0.468 1017 S N -0.697 114.969 115.700 -0.057 0.000 2.652 1017 S HA 0.659 5.128 4.470 -0.000 0.000 0.270 1017 S C 0.062 174.610 174.600 -0.086 0.000 1.243 1017 S CA -0.103 58.052 58.200 -0.076 0.000 0.999 1017 S CB 1.224 64.380 63.200 -0.074 0.000 0.973 1017 S HN 1.525 nan 8.310 nan 0.000 0.544 1018 V N -0.827 119.019 119.914 -0.113 0.000 3.114 1018 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 1018 V C -1.128 174.888 176.094 -0.129 0.000 1.168 1018 V CA -1.085 61.145 62.300 -0.116 0.000 1.015 1018 V CB 1.935 33.674 31.823 -0.141 0.000 1.050 1018 V HN 0.788 nan 8.190 nan 0.000 0.433 1019 K N 2.276 122.621 120.400 -0.092 0.000 2.626 1019 K HA 0.633 4.952 4.320 -0.000 0.000 0.223 1019 K C -1.127 175.475 176.600 0.003 0.000 0.992 1019 K CA -0.504 55.748 56.287 -0.058 0.000 1.024 1019 K CB 0.978 33.461 32.500 -0.029 0.000 1.225 1019 K HN 0.788 nan 8.250 nan 0.000 0.498 1020 I N 2.711 123.240 120.570 -0.068 0.000 2.519 1020 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 1020 I C 0.117 176.303 176.117 0.115 0.000 1.047 1020 I CA -0.287 61.019 61.300 0.010 0.000 1.381 1020 I CB 1.475 39.471 38.000 -0.007 0.000 1.417 1020 I HN 0.544 nan 8.210 nan 0.000 0.540 1021 S N 4.680 120.451 115.700 0.118 0.000 2.552 1021 S HA 0.359 4.829 4.470 -0.000 0.000 0.314 1021 S C -0.733 173.848 174.600 -0.032 0.000 1.099 1021 S CA -0.831 57.324 58.200 -0.075 0.000 1.070 1021 S CB 1.376 64.429 63.200 -0.246 0.000 0.998 1021 S HN 0.681 nan 8.310 nan 0.000 0.474 1022 c N 3.643 122.235 118.600 -0.015 0.000 2.265 1022 c HA 0.666 5.236 4.570 -0.000 0.000 0.332 1022 c C 0.128 174.107 174.090 -0.186 0.000 1.248 1022 c CA -0.379 55.864 56.329 -0.143 0.000 1.727 1022 c CB -0.473 41.892 42.510 -0.242 0.000 2.348 1022 c HN 0.960 nan 8.230 nan 0.000 0.519 1023 K N 4.784 125.067 120.400 -0.195 0.000 2.423 1023 K HA 0.239 4.559 4.320 -0.000 0.000 0.234 1023 K C -0.090 176.379 176.600 -0.218 0.000 1.051 1023 K CA -0.070 56.083 56.287 -0.223 0.000 1.021 1023 K CB -0.015 32.376 32.500 -0.182 0.000 1.474 1023 K HN 0.807 nan 8.250 nan 0.000 0.474 1024 D N 1.397 121.654 120.400 -0.239 0.000 2.389 1024 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 1024 D C 0.192 176.364 176.300 -0.213 0.000 1.128 1024 D CA 0.316 54.213 54.000 -0.171 0.000 0.884 1024 D CB 1.209 42.022 40.800 0.022 0.000 1.194 1024 D HN 0.588 nan 8.370 nan 0.000 0.441 1025 S N 1.933 117.529 115.700 -0.174 0.000 2.526 1025 S HA 0.232 4.702 4.470 -0.000 0.000 0.220 1025 S C 1.215 175.678 174.600 -0.228 0.000 1.017 1025 S CA 0.082 58.174 58.200 -0.179 0.000 0.930 1025 S CB 0.359 63.464 63.200 -0.158 0.000 0.856 1025 S HN 0.464 nan 8.310 nan 0.000 0.497 1026 G N 0.675 109.355 108.800 -0.200 0.000 2.418 1026 G HA2 0.306 4.265 3.960 -0.000 0.000 0.276 1026 G HA3 0.306 4.265 3.960 -0.000 0.000 0.276 1026 G C 0.156 174.873 174.900 -0.305 0.000 1.442 1026 G CA -0.013 44.907 45.100 -0.301 0.000 1.066 1026 G HN 0.443 nan 8.290 nan 0.000 0.553 1027 Y N -0.803 119.542 120.300 0.076 0.000 2.535 1027 Y HA 0.401 4.951 4.550 -0.000 0.000 0.264 1027 Y C 2.097 178.055 175.900 0.096 0.000 1.087 1027 Y CA 0.124 58.266 58.100 0.070 0.000 1.285 1027 Y CB 0.538 39.029 38.460 0.052 0.000 1.200 1027 Y HN 0.397 nan 8.280 nan 0.000 0.514 1028 A N 0.470 123.432 122.820 0.236 0.000 3.015 1028 A HA 0.227 4.547 4.320 -0.000 0.000 0.293 1028 A C 0.081 177.776 177.584 0.185 0.000 1.572 1028 A CA -0.210 51.932 52.037 0.175 0.000 1.274 1028 A CB -1.012 18.065 19.000 0.129 0.000 1.156 1028 A HN 0.514 nan 8.150 nan 0.000 0.562 1029 F N 2.039 122.012 119.950 0.039 0.000 2.389 1029 F HA 0.068 4.594 4.527 -0.000 0.000 0.275 1029 F C 1.429 177.224 175.800 -0.008 0.000 1.009 1029 F CA 1.051 59.059 58.000 0.012 0.000 1.187 1029 F CB 0.113 39.119 39.000 0.010 0.000 1.139 1029 F HN 0.495 nan 8.300 nan 0.000 0.613 1030 N N 0.575 119.307 118.700 0.054 0.000 2.626 1030 N HA -0.065 4.675 4.740 -0.000 0.000 0.193 1030 N C 0.787 176.227 175.510 -0.116 0.000 1.213 1030 N CA 1.062 54.062 53.050 -0.083 0.000 0.914 1030 N CB -0.411 38.112 38.487 0.059 0.000 0.994 1030 N HN 0.371 nan 8.380 nan 0.000 0.447 1031 S N -2.190 113.456 115.700 -0.090 0.000 2.780 1031 S HA 0.300 4.770 4.470 -0.000 0.000 0.248 1031 S C 0.284 174.832 174.600 -0.087 0.000 1.036 1031 S CA -0.569 57.586 58.200 -0.076 0.000 1.061 1031 S CB 0.812 64.010 63.200 -0.003 0.000 1.037 1031 S HN -0.049 nan 8.310 nan 0.000 0.584 1032 S N 0.930 116.548 115.700 -0.136 0.000 2.540 1032 S HA 0.556 5.026 4.470 -0.000 0.000 0.275 1032 S C -0.813 173.707 174.600 -0.134 0.000 1.123 1032 S CA -0.978 57.184 58.200 -0.064 0.000 0.907 1032 S CB 0.741 63.954 63.200 0.022 0.000 1.081 1032 S HN 0.466 nan 8.310 nan 0.000 0.476 1033 W N 2.050 123.304 121.300 -0.076 0.000 1.496 1033 W HA 0.350 5.010 4.660 -0.000 0.000 0.315 1033 W C 0.525 176.980 176.519 -0.107 0.000 1.474 1033 W CA 0.289 57.592 57.345 -0.071 0.000 1.776 1033 W CB 0.200 29.664 29.460 0.006 0.000 1.518 1033 W HN 0.445 nan 8.180 nan 0.000 0.822 1034 M N 1.621 121.411 119.600 0.317 0.000 2.457 1034 M HA 0.232 4.711 4.480 -0.000 0.000 0.186 1034 M C -1.736 174.679 176.300 0.192 0.000 0.962 1034 M CA -0.338 55.038 55.300 0.127 0.000 0.909 1034 M CB 0.226 32.864 32.600 0.065 0.000 2.798 1034 M HN 0.207 nan 8.290 nan 0.000 0.412 1035 N N 2.445 121.204 118.700 0.100 0.000 2.509 1035 N HA 0.499 5.239 4.740 -0.000 0.000 0.287 1035 N C -1.585 173.893 175.510 -0.054 0.000 1.121 1035 N CA 0.079 53.256 53.050 0.213 0.000 0.977 1035 N CB 1.114 39.807 38.487 0.343 0.000 1.167 1035 N HN 0.629 nan 8.380 nan 0.000 0.476 1036 W N 1.148 122.389 121.300 -0.098 0.000 2.362 1036 W HA 0.398 5.058 4.660 -0.000 0.000 0.316 1036 W C -0.452 175.996 176.519 -0.119 0.000 1.024 1036 W CA -0.547 56.718 57.345 -0.134 0.000 1.270 1036 W CB 0.909 30.277 29.460 -0.155 0.000 1.273 1036 W HN 0.014 nan 8.180 nan 0.000 0.424 1037 V N 3.835 123.765 119.914 0.027 0.000 2.539 1037 V HA 0.353 4.472 4.120 -0.000 0.000 0.292 1037 V C 0.049 176.185 176.094 0.071 0.000 1.045 1037 V CA -1.301 61.023 62.300 0.039 0.000 0.945 1037 V CB 1.626 33.331 31.823 -0.197 0.000 0.993 1037 V HN 0.353 nan 8.190 nan 0.000 0.464 1038 K N 4.463 124.871 120.400 0.012 0.000 2.389 1038 K HA 0.438 4.758 4.320 -0.000 0.000 0.261 1038 K C -0.476 176.055 176.600 -0.115 0.000 1.014 1038 K CA -0.482 55.687 56.287 -0.197 0.000 0.920 1038 K CB 1.022 33.349 32.500 -0.288 0.000 1.149 1038 K HN 0.798 nan 8.250 nan 0.000 0.444 1039 Q N 5.142 124.904 119.800 -0.064 0.000 2.271 1039 Q HA 0.309 4.649 4.340 -0.000 0.000 0.258 1039 Q C -1.253 174.747 176.000 0.000 0.000 0.936 1039 Q CA -0.736 55.085 55.803 0.029 0.000 0.909 1039 Q CB 0.997 29.843 28.738 0.181 0.000 1.253 1039 Q HN 0.693 nan 8.270 nan 0.000 0.440 1040 R N 2.958 123.483 120.500 0.042 0.000 2.548 1040 R HA 0.502 4.842 4.340 -0.000 0.000 0.280 1040 R C -2.969 173.380 176.300 0.082 0.000 1.061 1040 R CA -2.120 54.009 56.100 0.049 0.000 0.915 1040 R CB 1.141 31.462 30.300 0.034 0.000 1.210 1040 R HN 0.497 nan 8.270 nan 0.000 0.442 1041 P HA -0.129 nan 4.420 nan 0.000 0.259 1041 P C 0.691 178.037 177.300 0.077 0.000 1.163 1041 P CA 1.862 65.012 63.100 0.083 0.000 0.760 1041 P CB 0.524 32.265 31.700 0.069 0.000 0.762 1042 G N 2.909 111.756 108.800 0.078 0.000 2.253 1042 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.251 1042 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.251 1042 G C 0.361 175.310 174.900 0.081 0.000 0.998 1042 G CA -0.217 44.923 45.100 0.068 0.000 0.621 1042 G HN 0.581 nan 8.290 nan 0.000 0.524 1043 Q N 1.156 121.016 119.800 0.101 0.000 2.715 1043 Q HA 0.456 4.795 4.340 -0.000 0.000 0.399 1043 Q C 1.735 177.831 176.000 0.160 0.000 1.017 1043 Q CA 0.338 56.211 55.803 0.117 0.000 1.077 1043 Q CB 0.293 29.095 28.738 0.106 0.000 1.350 1043 Q HN 0.868 nan 8.270 nan 0.000 0.421 1044 G N 1.907 110.822 108.800 0.192 0.000 3.760 1044 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.272 1044 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.272 1044 G C 0.307 175.400 174.900 0.322 0.000 0.944 1044 G CA 0.902 46.208 45.100 0.343 0.000 0.841 1044 G HN 0.468 nan 8.290 nan 0.000 1.355 1045 L N -0.734 120.607 121.223 0.196 0.000 2.591 1045 L HA 0.462 4.802 4.340 -0.000 0.000 0.257 1045 L C -1.397 175.581 176.870 0.181 0.000 0.935 1045 L CA -0.669 54.142 54.840 -0.049 0.000 0.873 1045 L CB 2.546 44.152 42.059 -0.755 0.000 1.397 1045 L HN 0.449 nan 8.230 nan 0.000 0.414 1046 E N 1.371 121.700 120.200 0.215 0.000 2.199 1046 E HA 0.213 4.563 4.350 -0.000 0.000 0.265 1046 E C -1.652 175.246 176.600 0.498 0.000 0.882 1046 E CA -0.691 55.940 56.400 0.386 0.000 0.759 1046 E CB 2.564 32.480 29.700 0.360 0.000 1.148 1046 E HN 0.392 nan 8.360 nan 0.000 0.412 1047 W N 5.174 126.711 121.300 0.395 0.000 2.266 1047 W HA 0.240 4.899 4.660 -0.000 0.000 0.317 1047 W C -0.125 176.593 176.519 0.332 0.000 1.310 1047 W CA -0.150 57.397 57.345 0.338 0.000 1.207 1047 W CB 0.383 30.015 29.460 0.286 0.000 1.199 1047 W HN 0.643 nan 8.180 nan 0.000 0.544 1048 I N 4.527 124.916 120.570 -0.301 0.000 2.499 1048 I HA 0.341 4.511 4.170 -0.000 0.000 0.243 1048 I C 1.442 177.007 176.117 -0.921 0.000 1.085 1048 I CA 0.932 62.097 61.300 -0.224 0.000 1.422 1048 I CB -0.545 37.296 38.000 -0.265 0.000 1.165 1048 I HN 0.580 nan 8.210 nan 0.000 0.440 1049 G N 0.690 108.651 108.800 -1.398 0.000 2.341 1049 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 1049 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 1049 G C -1.614 172.920 174.900 -0.609 0.000 1.274 1049 G CA -0.748 43.496 45.100 -1.426 0.000 0.853 1049 G HN 0.322 nan 8.290 nan 0.000 0.493 1050 R N -1.324 119.032 120.500 -0.240 0.000 2.709 1050 R HA 0.763 5.103 4.340 -0.000 0.000 0.270 1050 R C -1.296 175.169 176.300 0.275 0.000 1.038 1050 R CA -0.890 55.324 56.100 0.189 0.000 0.872 1050 R CB 1.216 31.773 30.300 0.429 0.000 1.259 1050 R HN 0.913 nan 8.270 nan 0.000 0.473 1051 I N 0.057 120.830 120.570 0.337 0.000 4.499 1051 I HA 0.589 4.758 4.170 -0.000 0.000 0.204 1051 I C -2.332 173.825 176.117 0.067 0.000 0.872 1051 I CA -1.910 59.531 61.300 0.234 0.000 1.678 1051 I CB 2.493 40.571 38.000 0.130 0.000 1.189 1051 I HN 0.558 nan 8.210 nan 0.000 0.376 1052 P HA 0.253 nan 4.420 nan 0.000 0.330 1052 P C 0.971 178.165 177.300 -0.176 0.000 0.964 1052 P CA 0.954 63.892 63.100 -0.270 0.000 1.508 1052 P CB 0.448 31.766 31.700 -0.637 0.000 1.013 1053 G N 1.149 109.808 108.800 -0.236 0.000 2.562 1053 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 1053 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 1053 G C 0.753 175.586 174.900 -0.112 0.000 1.102 1053 G CA 2.214 47.224 45.100 -0.150 0.000 0.742 1053 G HN 0.440 nan 8.290 nan 0.000 0.587 1054 D N -4.975 115.344 120.400 -0.135 0.000 2.116 1054 D HA 0.263 4.903 4.640 -0.000 0.000 0.347 1054 D C 1.455 177.717 176.300 -0.062 0.000 1.045 1054 D CA 0.994 54.943 54.000 -0.086 0.000 0.885 1054 D CB -0.446 40.299 40.800 -0.092 0.000 1.654 1054 D HN 0.731 nan 8.370 nan 0.000 0.533 1055 G N -0.007 108.742 108.800 -0.085 0.000 2.205 1055 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.180 1055 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.180 1055 G C -0.637 174.261 174.900 -0.002 0.000 1.004 1055 G CA -0.143 44.938 45.100 -0.031 0.000 0.670 1055 G HN 0.337 nan 8.290 nan 0.000 0.496 1056 D N 1.212 121.594 120.400 -0.030 0.000 2.372 1056 D HA 0.569 5.208 4.640 -0.000 0.000 0.243 1056 D C 0.625 177.022 176.300 0.162 0.000 1.121 1056 D CA 1.233 55.271 54.000 0.063 0.000 0.898 1056 D CB 1.285 42.130 40.800 0.074 0.000 1.202 1056 D HN 0.612 nan 8.370 nan 0.000 0.428 1057 S N 0.919 116.782 115.700 0.272 0.000 2.550 1057 S HA 0.647 5.116 4.470 -0.000 0.000 0.270 1057 S C -1.306 173.514 174.600 0.366 0.000 1.145 1057 S CA -1.182 57.235 58.200 0.362 0.000 0.852 1057 S CB 1.547 64.954 63.200 0.345 0.000 1.119 1057 S HN 0.347 nan 8.310 nan 0.000 0.465 1058 N N 0.510 119.384 118.700 0.290 0.000 2.249 1058 N HA 0.553 5.293 4.740 -0.000 0.000 0.296 1058 N C -1.880 173.654 175.510 0.041 0.000 1.051 1058 N CA -0.357 52.844 53.050 0.252 0.000 0.815 1058 N CB 1.425 40.042 38.487 0.217 0.000 1.487 1058 N HN 0.633 nan 8.380 nan 0.000 0.475 1059 Y N -0.172 120.090 120.300 -0.063 0.000 2.630 1059 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 1059 Y C 0.661 176.470 175.900 -0.152 0.000 1.051 1059 Y CA -0.985 57.003 58.100 -0.186 0.000 1.121 1059 Y CB 1.182 39.588 38.460 -0.089 0.000 1.299 1059 Y HN 0.412 nan 8.280 nan 0.000 0.498 1060 N N -0.151 118.527 118.700 -0.036 0.000 2.508 1060 N HA 0.164 4.904 4.740 -0.000 0.000 0.285 1060 N C 0.932 176.457 175.510 0.025 0.000 1.144 1060 N CA 0.496 53.550 53.050 0.007 0.000 0.978 1060 N CB 1.961 40.425 38.487 -0.038 0.000 1.180 1060 N HN 0.918 nan 8.380 nan 0.000 0.484 1061 G N 2.109 110.904 108.800 -0.009 0.000 2.418 1061 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 1061 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 1061 G C 1.288 176.144 174.900 -0.074 0.000 1.158 1061 G CA 0.692 45.777 45.100 -0.025 0.000 0.771 1061 G HN 0.710 nan 8.290 nan 0.000 0.545 1062 K N -0.274 120.003 120.400 -0.205 0.000 2.217 1062 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 1062 K C 1.278 177.752 176.600 -0.210 0.000 1.051 1062 K CA 0.538 56.649 56.287 -0.293 0.000 0.952 1062 K CB -0.202 31.988 32.500 -0.518 0.000 0.736 1062 K HN 0.443 nan 8.250 nan 0.000 0.453 1063 F N 0.325 120.293 119.950 0.030 0.000 2.641 1063 F HA 0.131 4.657 4.527 -0.000 0.000 0.302 1063 F C 1.597 177.433 175.800 0.060 0.000 1.098 1063 F CA -0.678 57.342 58.000 0.034 0.000 1.318 1063 F CB 0.459 39.462 39.000 0.006 0.000 1.035 1063 F HN 0.080 nan 8.300 nan 0.000 0.551 1064 E N 1.463 121.759 120.200 0.159 0.000 2.070 1064 E HA -0.143 4.206 4.350 -0.000 0.000 0.197 1064 E C 1.710 178.324 176.600 0.023 0.000 1.004 1064 E CA 1.319 57.759 56.400 0.067 0.000 0.805 1064 E CB -0.195 29.509 29.700 0.007 0.000 0.744 1064 E HN 0.251 nan 8.360 nan 0.000 0.451 1065 G N -0.832 107.999 108.800 0.050 0.000 4.477 1065 G HA2 0.365 4.325 3.960 -0.000 0.000 0.319 1065 G HA3 0.365 4.325 3.960 -0.000 0.000 0.319 1065 G C 0.184 175.116 174.900 0.055 0.000 1.391 1065 G CA -0.051 45.064 45.100 0.024 0.000 1.261 1065 G HN 0.087 nan 8.290 nan 0.000 0.556 1066 K N 0.253 120.693 120.400 0.066 0.000 3.183 1066 K HA 0.396 4.716 4.320 -0.000 0.000 0.233 1066 K C 0.869 177.459 176.600 -0.017 0.000 2.202 1066 K CA 0.676 56.990 56.287 0.044 0.000 1.490 1066 K CB -0.192 32.382 32.500 0.123 0.000 2.493 1066 K HN 0.367 nan 8.250 nan 0.000 0.551 1067 A N 1.606 124.423 122.820 -0.005 0.000 2.286 1067 A HA 0.701 5.021 4.320 -0.000 0.000 0.286 1067 A C -0.577 177.039 177.584 0.054 0.000 1.097 1067 A CA -0.262 51.727 52.037 -0.080 0.000 0.821 1067 A CB 0.096 18.980 19.000 -0.193 0.000 1.076 1067 A HN 0.322 nan 8.150 nan 0.000 0.490 1068 I N 2.254 122.812 120.570 -0.020 0.000 2.560 1068 I HA 0.163 4.333 4.170 -0.000 0.000 0.278 1068 I C -0.984 175.127 176.117 -0.009 0.000 1.089 1068 I CA -0.079 61.254 61.300 0.055 0.000 1.086 1068 I CB 1.174 39.157 38.000 -0.029 0.000 1.202 1068 I HN 0.455 nan 8.210 nan 0.000 0.471 1069 L N 4.921 126.187 121.223 0.071 0.000 2.361 1069 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 1069 L C 0.521 177.426 176.870 0.057 0.000 1.113 1069 L CA 0.367 55.176 54.840 -0.052 0.000 0.849 1069 L CB 0.929 42.912 42.059 -0.127 0.000 1.155 1069 L HN 0.577 nan 8.230 nan 0.000 0.452 1070 T N 2.374 116.965 114.554 0.062 0.000 2.912 1070 T HA 0.828 5.178 4.350 -0.000 0.000 0.299 1070 T C -0.958 173.888 174.700 0.245 0.000 1.052 1070 T CA -0.362 61.803 62.100 0.109 0.000 0.996 1070 T CB 1.874 70.762 68.868 0.033 0.000 1.070 1070 T HN 0.724 nan 8.240 nan 0.000 0.465 1071 A N 2.639 125.604 122.820 0.241 0.000 2.556 1071 A HA 0.747 5.067 4.320 -0.000 0.000 0.294 1071 A C -1.477 176.290 177.584 0.305 0.000 1.091 1071 A CA -0.755 51.496 52.037 0.356 0.000 0.704 1071 A CB 2.023 21.212 19.000 0.315 0.000 1.300 1071 A HN 0.857 nan 8.150 nan 0.000 0.406 1072 D N 0.374 120.993 120.400 0.365 0.000 2.440 1072 D HA 0.339 4.978 4.640 -0.000 0.000 0.252 1072 D C 0.636 177.075 176.300 0.231 0.000 1.180 1072 D CA -0.403 53.744 54.000 0.245 0.000 0.894 1072 D CB 0.845 41.773 40.800 0.212 0.000 1.111 1072 D HN 0.418 nan 8.370 nan 0.000 0.544 1073 K N 1.135 121.679 120.400 0.240 0.000 2.218 1073 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 1073 K C 1.773 178.447 176.600 0.124 0.000 1.046 1073 K CA 1.455 57.890 56.287 0.247 0.000 0.933 1073 K CB -0.075 32.525 32.500 0.167 0.000 0.728 1073 K HN 0.494 nan 8.250 nan 0.000 0.454 1074 S N 0.604 116.347 115.700 0.072 0.000 2.406 1074 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 1074 S C 1.663 176.256 174.600 -0.012 0.000 1.020 1074 S CA 1.099 59.318 58.200 0.032 0.000 0.965 1074 S CB -0.031 63.186 63.200 0.029 0.000 0.798 1074 S HN 0.242 nan 8.310 nan 0.000 0.488 1075 S N 0.110 115.782 115.700 -0.046 0.000 2.741 1075 S HA 0.437 4.907 4.470 -0.000 0.000 0.247 1075 S C 0.067 174.495 174.600 -0.287 0.000 1.050 1075 S CA -0.125 58.011 58.200 -0.108 0.000 1.025 1075 S CB -0.349 62.823 63.200 -0.048 0.000 0.897 1075 S HN 0.396 nan 8.310 nan 0.000 0.508 1076 S N 1.343 116.751 115.700 -0.488 0.000 3.255 1076 S HA -0.115 4.355 4.470 -0.000 0.000 0.358 1076 S C -0.070 173.784 174.600 -1.244 0.000 0.915 1076 S CA 0.981 58.357 58.200 -1.373 0.000 1.335 1076 S CB -1.806 60.872 63.200 -0.869 0.000 0.938 1076 S HN 0.828 nan 8.310 nan 0.000 0.550 1077 T N 0.999 115.055 114.554 -0.830 0.000 2.982 1077 T HA 0.729 5.079 4.350 -0.000 0.000 0.321 1077 T C -0.239 174.510 174.700 0.082 0.000 1.229 1077 T CA -0.077 61.827 62.100 -0.325 0.000 1.044 1077 T CB 2.012 70.703 68.868 -0.295 0.000 1.184 1077 T HN 0.743 nan 8.240 nan 0.000 0.477 1078 A N 1.954 124.804 122.820 0.049 0.000 2.354 1078 A HA 0.951 5.271 4.320 -0.000 0.000 0.321 1078 A C -1.893 175.714 177.584 0.039 0.000 1.125 1078 A CA -0.743 51.470 52.037 0.293 0.000 0.799 1078 A CB 1.052 20.393 19.000 0.568 0.000 1.293 1078 A HN 0.780 nan 8.150 nan 0.000 0.452 1079 Y N -0.443 119.969 120.300 0.186 0.000 2.470 1079 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 1079 Y C -0.142 175.475 175.900 -0.471 0.000 1.021 1079 Y CA -0.442 57.610 58.100 -0.080 0.000 1.025 1079 Y CB 2.289 40.715 38.460 -0.056 0.000 1.266 1079 Y HN 0.837 nan 8.280 nan 0.000 0.448 1080 M N 2.604 121.786 119.600 -0.697 0.000 2.598 1080 M HA 0.586 5.066 4.480 -0.000 0.000 0.317 1080 M C -1.363 174.679 176.300 -0.430 0.000 1.201 1080 M CA -0.270 54.526 55.300 -0.840 0.000 0.971 1080 M CB 2.082 33.861 32.600 -1.367 0.000 1.657 1080 M HN 0.788 nan 8.290 nan 0.000 0.470 1081 Q N 3.202 122.804 119.800 -0.330 0.000 2.345 1081 Q HA 0.767 5.107 4.340 -0.000 0.000 0.275 1081 Q C -2.123 173.754 176.000 -0.205 0.000 1.063 1081 Q CA -0.733 54.935 55.803 -0.225 0.000 0.819 1081 Q CB 2.230 30.877 28.738 -0.153 0.000 1.356 1081 Q HN 0.881 nan 8.270 nan 0.000 0.418 1082 L N 0.578 121.788 121.223 -0.023 0.000 2.838 1082 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 1082 L C -0.947 175.928 176.870 0.007 0.000 1.040 1082 L CA -0.739 54.094 54.840 -0.012 0.000 0.906 1082 L CB 2.618 44.660 42.059 -0.028 0.000 1.501 1082 L HN 0.910 nan 8.230 nan 0.000 0.407 1083 T N -3.870 110.698 114.554 0.024 0.000 2.792 1083 T HA 0.212 4.562 4.350 -0.000 0.000 0.303 1083 T C 0.567 175.291 174.700 0.041 0.000 1.310 1083 T CA 0.078 62.197 62.100 0.031 0.000 1.007 1083 T CB 1.497 70.389 68.868 0.040 0.000 1.335 1083 T HN 0.678 nan 8.240 nan 0.000 0.504 1084 S N -0.060 115.663 115.700 0.038 0.000 2.584 1084 S HA -0.055 4.415 4.470 -0.000 0.000 0.240 1084 S C 1.634 176.268 174.600 0.057 0.000 0.975 1084 S CA 0.952 59.178 58.200 0.043 0.000 0.949 1084 S CB -0.886 62.335 63.200 0.035 0.000 0.761 1084 S HN 0.595 nan 8.310 nan 0.000 0.536 1085 V N 2.112 122.066 119.914 0.067 0.000 2.379 1085 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 1085 V C 2.290 178.452 176.094 0.113 0.000 1.035 1085 V CA 1.585 63.936 62.300 0.086 0.000 1.035 1085 V CB -0.591 31.287 31.823 0.092 0.000 0.673 1085 V HN 0.456 nan 8.190 nan 0.000 0.457 1086 D N 0.501 120.974 120.400 0.123 0.000 2.309 1086 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 1086 D C 1.125 177.550 176.300 0.208 0.000 0.968 1086 D CA 0.614 54.723 54.000 0.181 0.000 0.882 1086 D CB -0.138 40.737 40.800 0.125 0.000 0.918 1086 D HN 0.340 nan 8.370 nan 0.000 0.503 1087 S N 0.863 116.642 115.700 0.132 0.000 2.780 1087 S HA 0.260 4.729 4.470 -0.000 0.000 0.339 1087 S C 0.332 175.014 174.600 0.136 0.000 1.183 1087 S CA -0.119 58.154 58.200 0.121 0.000 1.358 1087 S CB 0.014 63.260 63.200 0.076 0.000 1.167 1087 S HN 0.342 nan 8.310 nan 0.000 0.556 1088 A N 3.461 126.408 122.820 0.211 0.000 2.493 1088 A HA 0.746 5.066 4.320 -0.000 0.000 0.300 1088 A C -0.790 176.885 177.584 0.152 0.000 1.152 1088 A CA -0.716 51.383 52.037 0.102 0.000 0.643 1088 A CB 0.660 19.618 19.000 -0.069 0.000 1.316 1088 A HN 0.401 nan 8.150 nan 0.000 0.469 1089 V N -0.387 119.512 119.914 -0.024 0.000 2.973 1089 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 1089 V C -1.312 174.693 176.094 -0.148 0.000 1.066 1089 V CA -0.084 62.212 62.300 -0.007 0.000 1.021 1089 V CB 1.292 33.049 31.823 -0.111 0.000 1.076 1089 V HN 0.685 nan 8.190 nan 0.000 0.462 1090 Y N 1.782 121.997 120.300 -0.141 0.000 2.317 1090 Y HA 0.546 5.096 4.550 -0.000 0.000 0.325 1090 Y C -0.432 175.419 175.900 -0.082 0.000 1.066 1090 Y CA -0.845 57.250 58.100 -0.008 0.000 1.203 1090 Y CB 1.101 39.601 38.460 0.068 0.000 1.127 1090 Y HN 0.422 nan 8.280 nan 0.000 0.451 1091 F N 1.720 121.710 119.950 0.067 0.000 2.370 1091 F HA 0.499 5.026 4.527 -0.000 0.000 0.324 1091 F C 0.600 176.211 175.800 -0.316 0.000 1.116 1091 F CA -0.911 57.054 58.000 -0.058 0.000 1.123 1091 F CB 0.968 39.995 39.000 0.046 0.000 1.238 1091 F HN 0.528 nan 8.300 nan 0.000 0.536 1092 c N 1.328 119.697 118.600 -0.385 0.000 2.816 1092 c HA 0.863 5.432 4.570 -0.000 0.000 0.255 1092 c C -0.080 173.593 174.090 -0.695 0.000 1.141 1092 c CA -1.201 54.552 56.329 -0.961 0.000 1.554 1092 c CB -1.115 40.332 42.510 -1.771 0.000 1.778 1092 c HN 0.903 nan 8.230 nan 0.000 0.429 1093 A N 3.938 126.291 122.820 -0.779 0.000 2.362 1093 A HA 0.656 4.976 4.320 -0.000 0.000 0.276 1093 A C 0.523 177.850 177.584 -0.428 0.000 1.153 1093 A CA -0.335 51.202 52.037 -0.832 0.000 0.813 1093 A CB 0.350 18.249 19.000 -1.835 0.000 1.081 1093 A HN 0.999 nan 8.150 nan 0.000 0.507 1094 R N 2.180 122.548 120.500 -0.220 0.000 2.297 1094 R HA 0.450 4.790 4.340 -0.000 0.000 0.308 1094 R C -0.786 175.503 176.300 -0.018 0.000 1.029 1094 R CA 0.117 56.175 56.100 -0.069 0.000 0.929 1094 R CB 0.805 31.105 30.300 0.000 0.000 1.046 1094 R HN 0.599 nan 8.270 nan 0.000 0.461 1095 S N 2.164 117.892 115.700 0.046 0.000 2.461 1095 S HA 0.486 4.956 4.470 -0.000 0.000 0.322 1095 S C -0.086 174.578 174.600 0.107 0.000 1.063 1095 S CA -0.697 57.518 58.200 0.024 0.000 1.120 1095 S CB 1.541 64.745 63.200 0.006 0.000 0.968 1095 S HN 0.808 nan 8.310 nan 0.000 0.467 1096 G N 3.382 112.209 108.800 0.044 0.000 2.557 1096 G HA2 0.557 4.517 3.960 -0.000 0.000 0.310 1096 G HA3 0.557 4.517 3.960 -0.000 0.000 0.310 1096 G C -0.449 174.460 174.900 0.015 0.000 1.328 1096 G CA -0.955 44.186 45.100 0.068 0.000 0.945 1096 G HN 0.833 nan 8.290 nan 0.000 0.494 1097 L N 3.061 124.304 121.223 0.033 0.000 3.000 1097 L HA -0.131 4.209 4.340 -0.000 0.000 0.682 1097 L C -0.134 176.686 176.870 -0.083 0.000 1.047 1097 L CA 0.426 55.259 54.840 -0.011 0.000 1.334 1097 L CB -1.722 40.325 42.059 -0.019 0.000 1.859 1097 L HN 0.941 nan 8.230 nan 0.000 0.890 1098 L N 1.978 123.161 121.223 -0.067 0.000 1.781 1098 L HA -0.084 4.256 4.340 -0.000 0.000 0.625 1098 L C 1.015 177.832 176.870 -0.087 0.000 1.109 1098 L CA -0.297 54.473 54.840 -0.117 0.000 1.314 1098 L CB 0.057 41.980 42.059 -0.228 0.000 2.192 1098 L HN 0.780 nan 8.230 nan 0.000 1.051 1099 R N 1.463 121.941 120.500 -0.037 0.000 4.647 1099 R HA 0.146 4.485 4.340 -0.000 0.000 0.160 1099 R C -0.281 175.976 176.300 -0.073 0.000 2.111 1099 R CA 0.450 56.519 56.100 -0.051 0.000 1.600 1099 R CB -0.566 29.740 30.300 0.010 0.000 1.317 1099 R HN 0.324 nan 8.270 nan 0.000 0.797 1100 M N 1.198 120.743 119.600 -0.092 0.000 2.151 1100 M HA 0.167 4.646 4.480 -0.000 0.000 0.290 1100 M C -0.435 175.847 176.300 -0.030 0.000 0.965 1100 M CA -0.476 54.787 55.300 -0.061 0.000 0.930 1100 M CB 2.220 34.771 32.600 -0.083 0.000 1.560 1100 M HN 0.177 nan 8.290 nan 0.000 0.438 1101 D N 1.012 121.304 120.400 -0.181 0.000 2.262 1101 D HA -0.021 4.618 4.640 -0.000 0.000 0.212 1101 D C -0.245 176.247 176.300 0.319 0.000 0.964 1101 D CA 0.827 54.781 54.000 -0.076 0.000 0.875 1101 D CB 0.127 40.840 40.800 -0.144 0.000 0.996 1101 D HN 0.524 nan 8.370 nan 0.000 0.497 1102 Y N -0.419 120.003 120.300 0.203 0.000 2.364 1102 Y HA 0.394 4.944 4.550 -0.000 0.000 0.340 1102 Y C -1.130 174.923 175.900 0.254 0.000 0.975 1102 Y CA -1.453 56.790 58.100 0.238 0.000 1.089 1102 Y CB 1.160 39.684 38.460 0.106 0.000 1.192 1102 Y HN -0.216 nan 8.280 nan 0.000 0.454 1103 W N 3.049 124.520 121.300 0.285 0.000 2.689 1103 W HA 0.576 5.236 4.660 -0.000 0.000 0.340 1103 W C 0.386 176.924 176.519 0.033 0.000 1.060 1103 W CA -0.731 56.664 57.345 0.082 0.000 1.218 1103 W CB 1.185 30.654 29.460 0.014 0.000 1.410 1103 W HN 0.648 nan 8.180 nan 0.000 0.528 1104 G N 0.842 109.747 108.800 0.176 0.000 2.466 1104 G HA2 0.153 4.112 3.960 -0.000 0.000 0.279 1104 G HA3 0.153 4.112 3.960 -0.000 0.000 0.279 1104 G C 0.505 175.528 174.900 0.206 0.000 1.410 1104 G CA 0.087 45.216 45.100 0.049 0.000 1.065 1104 G HN 0.625 nan 8.290 nan 0.000 0.547 1105 Q N -1.962 117.868 119.800 0.051 0.000 2.396 1105 Q HA 0.446 4.786 4.340 -0.000 0.000 0.220 1105 Q C 0.953 176.852 176.000 -0.168 0.000 0.900 1105 Q CA 0.421 56.252 55.803 0.047 0.000 0.925 1105 Q CB 0.525 29.257 28.738 -0.010 0.000 1.065 1105 Q HN 1.337 nan 8.270 nan 0.000 0.535 1106 G N -0.071 108.509 108.800 -0.367 0.000 2.381 1106 G HA2 0.041 4.001 3.960 -0.000 0.000 0.672 1106 G HA3 0.041 4.001 3.960 -0.000 0.000 0.672 1106 G C -0.797 173.936 174.900 -0.278 0.000 1.324 1106 G CA -0.392 44.303 45.100 -0.675 0.000 0.975 1106 G HN 0.044 nan 8.290 nan 0.000 0.593 1107 T N 0.275 114.715 114.554 -0.190 0.000 3.365 1107 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 1107 T C 0.225 174.930 174.700 0.009 0.000 0.941 1107 T CA 0.363 62.432 62.100 -0.053 0.000 1.522 1107 T CB 0.809 69.675 68.868 -0.002 0.000 0.865 1107 T HN 1.601 nan 8.240 nan 0.000 0.572 1108 S N 2.247 117.942 115.700 -0.009 0.000 3.205 1108 S HA 0.015 4.484 4.470 -0.000 0.000 0.381 1108 S C 0.743 175.366 174.600 0.038 0.000 1.122 1108 S CA -0.126 58.090 58.200 0.028 0.000 1.485 1108 S CB -0.537 62.669 63.200 0.010 0.000 1.058 1108 S HN 0.477 nan 8.310 nan 0.000 0.570 1109 V N 6.557 126.521 119.914 0.083 0.000 2.125 1109 V HA 0.176 4.295 4.120 -0.000 0.000 0.263 1109 V C 1.059 177.185 176.094 0.054 0.000 1.365 1109 V CA -0.440 61.877 62.300 0.028 0.000 1.276 1109 V CB -0.024 31.759 31.823 -0.067 0.000 1.350 1109 V HN 0.861 nan 8.190 nan 0.000 0.487 1110 T N 2.789 117.365 114.554 0.037 0.000 2.913 1110 T HA 0.438 4.787 4.350 -0.000 0.000 0.297 1110 T C -0.346 174.367 174.700 0.023 0.000 1.029 1110 T CA -0.068 62.054 62.100 0.038 0.000 1.104 1110 T CB 1.051 69.936 68.868 0.029 0.000 0.964 1110 T HN 0.253 nan 8.240 nan 0.000 0.532 1111 V N 5.734 125.665 119.914 0.028 0.000 2.407 1111 V HA 0.413 4.532 4.120 -0.000 0.000 0.291 1111 V C 0.739 176.843 176.094 0.017 0.000 1.018 1111 V CA -0.788 61.523 62.300 0.017 0.000 0.842 1111 V CB 1.271 33.106 31.823 0.021 0.000 0.996 1111 V HN 1.189 nan 8.190 nan 0.000 0.426 1112 S N 4.386 120.092 115.700 0.010 0.000 2.618 1112 S HA 0.594 5.064 4.470 -0.000 0.000 0.254 1112 S C 0.578 175.184 174.600 0.010 0.000 1.284 1112 S CA 0.394 58.599 58.200 0.010 0.000 0.975 1112 S CB 0.468 63.672 63.200 0.005 0.000 1.022 1112 S HN 1.226 nan 8.310 nan 0.000 0.571 1113 S N 0.000 115.705 115.700 0.009 0.000 2.498 1113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1113 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1113 S CB 0.000 63.206 63.200 0.009 0.000 0.593 1113 S HN 0.000 nan 8.310 nan 0.000 0.517